REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lla_1_A DATA FIRST_RESID 2 DATA SEQUENCE LHDKQIRICH LFEQLSSATX XXXXXXXXHS DRLKNVGKLQ PGAIFSCFHP DATA SEQUENCE DHLEEARHLY EVFWEAGDFN DFIEIAKEAR TFVNEGLFAF AAEVAVLHRD DATA SEQUENCE DCKGLYVPPV QEIFPDKFIP SAAINEAFKK XXXXXXXXES PILVDVXXTG DATA SEQUENCE NILDPEYRLA YYREDVGINA HHWHWHLVYP STWNPKYFGK KKDRKGELFY DATA SEQUENCE YMHQQMCARY DCERLSNGMH RMLPFNNFDE PLAGYAPHLT HVASGKYYSP DATA SEQUENCE RPDGLKLRDL GDIEISEMVR MRERILDSIH LGYVISEDGS HKTLDELHGT DATA SEQUENCE DILGALVESS YESVNHEYYG NLHNWGHVTM ARIHDPDGRF HEEPGVMSDT DATA SEQUENCE STSLRDPIFY NWHRFIDNIF HEYKNTLKPY DHDVLNFPDI QVQDVTLHAR DATA SEQUENCE VDNVVHTFMR EQELELKHGI NPGNARSIKA RYYHLDHEPF SYAVNVQNNS DATA SEQUENCE ASDKHATVRI FLAPKYDELG NEIKADELRR TAIELDKFKT DLHPGKNTVV DATA SEQUENCE RHSLDSSVTL SHQPTFEDLL HGVGLXXXXS EYcScGWPSH LLVPKGNIKG DATA SEQUENCE MEYHLFVMLT DWDKDKVXXX XSVAcVDAVS YcGARDHKYP DKKPMGFPFD DATA SEQUENCE RPIHTEHISD FLTNNMFIKD IKIKFHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 2 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 3 H N 0.123 119.169 119.070 -0.040 0.000 2.456 3 H HA -0.119 4.436 4.556 -0.002 0.000 0.296 3 H C 0.675 175.996 175.328 -0.012 0.000 1.079 3 H CA 1.838 57.877 56.048 -0.014 0.000 1.322 3 H CB 0.461 30.222 29.762 -0.001 0.000 1.388 3 H HN 0.450 nan 8.280 nan 0.000 0.538 4 D N 0.657 120.982 120.400 -0.125 0.000 2.123 4 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 4 D C 2.162 178.396 176.300 -0.109 0.000 0.976 4 D CA 0.780 54.691 54.000 -0.148 0.000 0.831 4 D CB -0.077 40.684 40.800 -0.064 0.000 0.974 4 D HN 0.381 nan 8.370 nan 0.000 0.469 5 K N 0.299 120.629 120.400 -0.118 0.000 2.063 5 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 5 K C 2.142 178.771 176.600 0.048 0.000 1.048 5 K CA 1.149 57.377 56.287 -0.099 0.000 0.928 5 K CB -0.067 32.187 32.500 -0.410 0.000 0.713 5 K HN -0.032 nan 8.250 nan 0.000 0.442 6 Q N 1.223 121.016 119.800 -0.012 0.000 2.124 6 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 6 Q C 1.774 177.748 176.000 -0.044 0.000 0.977 6 Q CA 1.387 57.208 55.803 0.030 0.000 0.850 6 Q CB -0.128 28.665 28.738 0.091 0.000 0.901 6 Q HN 0.316 nan 8.270 nan 0.000 0.429 7 I N -0.262 120.190 120.570 -0.196 0.000 2.179 7 I HA -0.298 3.870 4.170 -0.002 0.000 0.242 7 I C 2.257 178.130 176.117 -0.407 0.000 1.088 7 I CA 1.322 62.434 61.300 -0.313 0.000 1.357 7 I CB -0.149 37.629 38.000 -0.370 0.000 1.051 7 I HN 0.180 nan 8.210 nan 0.000 0.409 8 R N 0.266 120.659 120.500 -0.178 0.000 2.120 8 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 8 R C 2.249 178.573 176.300 0.040 0.000 1.123 8 R CA 1.191 57.264 56.100 -0.046 0.000 0.975 8 R CB -0.267 30.106 30.300 0.120 0.000 0.866 8 R HN 0.385 nan 8.270 nan 0.000 0.446 9 I N -0.009 120.638 120.570 0.128 0.000 2.233 9 I HA -0.303 3.865 4.170 -0.002 0.000 0.243 9 I C 2.203 178.495 176.117 0.292 0.000 1.093 9 I CA 0.924 62.360 61.300 0.226 0.000 1.380 9 I CB -0.213 37.973 38.000 0.311 0.000 1.067 9 I HN 0.255 nan 8.210 nan 0.000 0.413 10 C N 0.175 119.579 119.300 0.173 0.000 2.403 10 C HA -0.213 4.246 4.460 -0.002 0.000 0.277 10 C C 2.725 177.999 174.990 0.473 0.000 1.248 10 C CA 0.718 59.894 59.018 0.264 0.000 1.762 10 C CB -1.586 26.271 27.740 0.195 0.000 2.014 10 C HN 0.512 nan 8.230 nan 0.000 0.486 11 H N 0.407 119.637 119.070 0.266 0.000 2.423 11 H HA 0.030 4.585 4.556 -0.002 0.000 0.297 11 H C 2.140 177.551 175.328 0.138 0.000 1.075 11 H CA 1.028 57.187 56.048 0.185 0.000 1.342 11 H CB -0.605 29.213 29.762 0.093 0.000 1.395 11 H HN 0.469 nan 8.280 nan 0.000 0.530 12 L N -0.748 120.595 121.223 0.200 0.000 2.265 12 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 12 L C 1.211 178.085 176.870 0.005 0.000 1.117 12 L CA 0.867 55.713 54.840 0.010 0.000 0.782 12 L CB -0.258 41.704 42.059 -0.162 0.000 0.914 12 L HN 0.127 nan 8.230 nan 0.000 0.441 13 F N -0.856 119.269 119.950 0.291 0.000 2.695 13 F HA 0.149 4.674 4.527 -0.003 0.000 0.303 13 F C 1.204 177.185 175.800 0.301 0.000 1.091 13 F CA -0.483 57.696 58.000 0.297 0.000 1.300 13 F CB 0.210 39.351 39.000 0.236 0.000 1.071 13 F HN -0.061 nan 8.300 nan 0.000 0.578 14 E N 0.928 121.367 120.200 0.399 0.000 2.313 14 E HA 0.097 4.445 4.350 -0.002 0.000 0.276 14 E C 0.277 176.922 176.600 0.074 0.000 1.031 14 E CA -0.056 56.464 56.400 0.200 0.000 0.857 14 E CB 0.368 30.166 29.700 0.164 0.000 1.040 14 E HN 0.013 nan 8.360 nan 0.000 0.408 15 Q N 2.439 122.252 119.800 0.021 0.000 2.434 15 Q HA -0.231 4.107 4.340 -0.002 0.000 0.299 15 Q C 0.560 176.570 176.000 0.017 0.000 1.286 15 Q CA 0.354 56.164 55.803 0.012 0.000 0.872 15 Q CB -1.401 27.336 28.738 -0.002 0.000 1.193 15 Q HN 0.676 nan 8.270 nan 0.000 0.466 16 L N -0.628 120.605 121.223 0.016 0.000 2.201 16 L HA -0.041 4.297 4.340 -0.002 0.000 0.212 16 L C 1.808 178.729 176.870 0.085 0.000 1.105 16 L CA 2.202 57.053 54.840 0.018 0.000 0.775 16 L CB -0.278 41.787 42.059 0.010 0.000 0.913 16 L HN 0.234 nan 8.230 nan 0.000 0.440 17 S N -1.326 114.448 115.700 0.123 0.000 2.442 17 S HA -0.086 4.383 4.470 -0.002 0.000 0.236 17 S C 1.779 176.422 174.600 0.072 0.000 1.007 17 S CA 1.239 59.519 58.200 0.134 0.000 0.965 17 S CB -0.144 63.142 63.200 0.143 0.000 0.773 17 S HN 0.507 nan 8.310 nan 0.000 0.504 18 S N 0.909 116.639 115.700 0.049 0.000 2.556 18 S HA 0.357 4.826 4.470 -0.002 0.000 0.216 18 S C 1.904 176.507 174.600 0.006 0.000 0.970 18 S CA 0.303 58.521 58.200 0.029 0.000 0.912 18 S CB 0.140 63.358 63.200 0.029 0.000 0.790 18 S HN 0.541 nan 8.310 nan 0.000 0.504 19 A N 1.798 124.610 122.820 -0.014 0.000 1.978 19 A HA 0.093 4.412 4.320 -0.002 0.000 0.220 19 A C 1.557 179.118 177.584 -0.039 0.000 1.170 19 A CA 1.837 53.840 52.037 -0.057 0.000 0.636 19 A CB -1.404 17.517 19.000 -0.132 0.000 0.810 19 A HN 0.536 nan 8.150 nan 0.000 0.448 31 S N 0.179 115.934 115.700 0.092 0.000 3.002 31 S HA -0.066 4.403 4.470 -0.002 0.000 0.258 31 S C 0.175 174.818 174.600 0.073 0.000 0.646 31 S CA 0.011 58.259 58.200 0.080 0.000 0.732 31 S CB 0.325 63.591 63.200 0.110 0.000 0.923 31 S HN 0.411 nan 8.310 nan 0.000 0.605 32 D N 2.060 122.490 120.400 0.049 0.000 2.221 32 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 32 D C 1.675 178.006 176.300 0.050 0.000 0.982 32 D CA 1.125 55.149 54.000 0.039 0.000 0.857 32 D CB 0.156 40.972 40.800 0.026 0.000 0.934 32 D HN 0.509 nan 8.370 nan 0.000 0.475 33 R N -0.077 120.465 120.500 0.070 0.000 2.075 33 R HA -0.016 4.323 4.340 -0.002 0.000 0.232 33 R C 2.014 178.364 176.300 0.084 0.000 1.126 33 R CA 0.525 56.672 56.100 0.078 0.000 0.963 33 R CB -0.203 30.160 30.300 0.106 0.000 0.858 33 R HN 0.275 nan 8.270 nan 0.000 0.435 34 L N 2.338 123.635 121.223 0.123 0.000 2.715 34 L HA 0.059 4.398 4.340 -0.002 0.000 0.238 34 L C 1.728 178.689 176.870 0.151 0.000 1.212 34 L CA 0.001 54.943 54.840 0.170 0.000 1.017 34 L CB -0.102 42.129 42.059 0.287 0.000 1.269 34 L HN 0.224 nan 8.230 nan 0.000 0.452 35 K N -0.976 119.469 120.400 0.075 0.000 2.025 35 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 35 K C 1.225 177.844 176.600 0.032 0.000 1.049 35 K CA 1.158 57.474 56.287 0.048 0.000 0.933 35 K CB -0.123 32.382 32.500 0.009 0.000 0.714 35 K HN 0.139 nan 8.250 nan 0.000 0.438 36 N N 1.003 119.683 118.700 -0.032 0.000 2.322 36 N HA 0.113 4.852 4.740 -0.002 0.000 0.216 36 N C -1.155 174.355 175.510 -0.001 0.000 1.144 36 N CA 0.100 53.098 53.050 -0.087 0.000 0.830 36 N CB 0.762 39.047 38.487 -0.336 0.000 1.034 36 N HN 0.006 nan 8.380 nan 0.000 0.484 37 V N -1.675 118.278 119.914 0.065 0.000 3.078 37 V HA 0.619 4.737 4.120 -0.002 0.000 0.311 37 V C 0.503 176.682 176.094 0.141 0.000 1.138 37 V CA -0.194 62.144 62.300 0.064 0.000 1.007 37 V CB 1.932 33.768 31.823 0.022 0.000 1.045 37 V HN 0.298 nan 8.190 nan 0.000 0.432 38 G N 3.171 112.006 108.800 0.057 0.000 2.135 38 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.183 38 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.183 38 G C 0.384 175.351 174.900 0.112 0.000 1.004 38 G CA 0.500 45.693 45.100 0.155 0.000 0.677 38 G HN 0.704 nan 8.290 nan 0.000 0.512 39 K N -0.990 119.438 120.400 0.048 0.000 2.063 39 K HA 0.327 4.645 4.320 -0.002 0.000 0.204 39 K C 1.210 177.806 176.600 -0.008 0.000 1.039 39 K CA 0.371 56.675 56.287 0.029 0.000 0.957 39 K CB 0.181 32.694 32.500 0.022 0.000 0.764 39 K HN 0.308 nan 8.250 nan 0.000 0.447 40 L N 3.041 124.230 121.223 -0.056 0.000 2.477 40 L HA -0.009 4.330 4.340 -0.002 0.000 0.272 40 L C -0.460 176.390 176.870 -0.034 0.000 1.157 40 L CA 0.187 54.968 54.840 -0.098 0.000 0.889 40 L CB 0.365 42.309 42.059 -0.191 0.000 1.158 40 L HN 0.117 nan 8.230 nan 0.000 0.473 41 Q N 6.510 126.302 119.800 -0.013 0.000 2.330 41 Q HA 0.184 4.523 4.340 -0.002 0.000 0.279 41 Q C -2.097 173.920 176.000 0.029 0.000 1.024 41 Q CA -1.809 54.005 55.803 0.017 0.000 0.900 41 Q CB -0.155 28.594 28.738 0.019 0.000 1.221 41 Q HN 0.501 nan 8.270 nan 0.000 0.396 42 P HA -0.063 nan 4.420 nan 0.000 0.266 42 P C 0.813 178.156 177.300 0.071 0.000 1.186 42 P CA 1.399 64.533 63.100 0.057 0.000 0.767 42 P CB 0.411 32.143 31.700 0.053 0.000 0.820 43 G N 1.132 109.999 108.800 0.112 0.000 2.363 43 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.238 43 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.238 43 G C 0.517 175.505 174.900 0.146 0.000 1.062 43 G CA 0.102 45.289 45.100 0.144 0.000 0.629 43 G HN 0.870 nan 8.290 nan 0.000 0.514 44 A N 0.709 123.566 122.820 0.062 0.000 2.483 44 A HA 0.568 4.887 4.320 -0.002 0.000 0.238 44 A C 0.713 178.264 177.584 -0.056 0.000 1.070 44 A CA 0.304 52.334 52.037 -0.012 0.000 0.770 44 A CB 0.072 19.072 19.000 0.001 0.000 1.008 44 A HN 0.898 nan 8.150 nan 0.000 0.497 45 I N 1.953 122.384 120.570 -0.231 0.000 2.533 45 I HA 0.036 4.205 4.170 -0.002 0.000 0.284 45 I C 0.121 176.280 176.117 0.069 0.000 1.109 45 I CA 0.199 61.339 61.300 -0.266 0.000 1.412 45 I CB 0.261 37.968 38.000 -0.489 0.000 1.396 45 I HN 0.644 nan 8.210 nan 0.000 0.543 46 F N 7.174 127.140 119.950 0.027 0.000 2.427 46 F HA 0.246 4.772 4.527 -0.001 0.000 0.352 46 F C 0.562 176.460 175.800 0.164 0.000 1.100 46 F CA -0.138 57.961 58.000 0.165 0.000 1.191 46 F CB 1.003 40.078 39.000 0.126 0.000 1.128 46 F HN 0.382 nan 8.300 nan 0.000 0.533 47 S N 5.346 120.724 115.700 -0.537 0.000 2.442 47 S HA 0.266 4.734 4.470 -0.002 0.000 0.297 47 S C 0.441 174.448 174.600 -0.988 0.000 1.131 47 S CA -0.826 57.046 58.200 -0.547 0.000 1.092 47 S CB 0.451 63.325 63.200 -0.543 0.000 0.998 47 S HN 0.877 nan 8.310 nan 0.000 0.478 48 C N 4.798 123.659 119.300 -0.731 0.000 2.539 48 C HA 0.254 4.712 4.460 -0.002 0.000 0.271 48 C C 0.949 175.294 174.990 -1.075 0.000 1.412 48 C CA -0.190 58.280 59.018 -0.912 0.000 1.729 48 C CB -2.177 25.088 27.740 -0.792 0.000 1.739 48 C HN 0.920 nan 8.230 nan 0.000 0.570 49 F N -2.791 116.962 119.950 -0.328 0.000 2.819 49 F HA 0.248 4.774 4.527 -0.001 0.000 0.325 49 F C 1.204 176.792 175.800 -0.353 0.000 1.041 49 F CA -0.378 57.449 58.000 -0.288 0.000 1.184 49 F CB -0.454 38.382 39.000 -0.274 0.000 1.019 49 F HN 0.201 nan 8.300 nan 0.000 0.590 50 H N 3.739 122.636 119.070 -0.289 0.000 2.722 50 H HA 0.113 4.667 4.556 -0.003 0.000 0.328 50 H C -1.924 173.223 175.328 -0.301 0.000 1.067 50 H CA -1.462 54.383 56.048 -0.337 0.000 1.447 50 H CB 1.674 31.184 29.762 -0.419 0.000 1.469 50 H HN -0.089 nan 8.280 nan 0.000 0.544 51 P HA -0.156 nan 4.420 nan 0.000 0.216 51 P C 0.839 178.135 177.300 -0.006 0.000 1.150 51 P CA 1.301 64.255 63.100 -0.242 0.000 0.843 51 P CB 0.422 31.955 31.700 -0.279 0.000 0.787 52 D N -2.422 118.123 120.400 0.241 0.000 2.224 52 D HA -0.116 4.523 4.640 -0.002 0.000 0.205 52 D C 1.896 178.333 176.300 0.230 0.000 0.965 52 D CA 1.009 55.157 54.000 0.247 0.000 0.852 52 D CB -0.620 40.374 40.800 0.324 0.000 0.947 52 D HN 0.427 nan 8.370 nan 0.000 0.494 53 H N 0.179 119.267 119.070 0.030 0.000 2.372 53 H HA 0.103 4.658 4.556 -0.002 0.000 0.301 53 H C 2.247 177.550 175.328 -0.042 0.000 1.065 53 H CA 0.252 56.276 56.048 -0.038 0.000 1.364 53 H CB 0.351 29.937 29.762 -0.293 0.000 1.406 53 H HN 0.048 nan 8.280 nan 0.000 0.521 54 L N 0.774 121.970 121.223 -0.044 0.000 2.191 54 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 54 L C 2.505 179.292 176.870 -0.139 0.000 1.103 54 L CA 0.980 55.747 54.840 -0.122 0.000 0.769 54 L CB -0.193 41.782 42.059 -0.140 0.000 0.908 54 L HN 0.385 nan 8.230 nan 0.000 0.438 55 E N 0.292 120.409 120.200 -0.138 0.000 2.107 55 E HA -0.244 4.105 4.350 -0.002 0.000 0.191 55 E C 2.061 178.417 176.600 -0.407 0.000 0.982 55 E CA 0.861 57.089 56.400 -0.288 0.000 0.809 55 E CB 0.159 29.739 29.700 -0.200 0.000 0.756 55 E HN 0.436 nan 8.360 nan 0.000 0.459 56 E N -0.193 119.907 120.200 -0.168 0.000 2.107 56 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 56 E C 1.888 178.402 176.600 -0.144 0.000 0.982 56 E CA 0.760 57.106 56.400 -0.089 0.000 0.809 56 E CB -0.039 29.657 29.700 -0.007 0.000 0.756 56 E HN 0.311 nan 8.360 nan 0.000 0.459 57 A N 1.515 124.258 122.820 -0.128 0.000 1.933 57 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 57 A C 2.159 179.555 177.584 -0.312 0.000 1.175 57 A CA 1.483 53.433 52.037 -0.145 0.000 0.628 57 A CB -0.495 18.418 19.000 -0.146 0.000 0.814 57 A HN 0.190 nan 8.150 nan 0.000 0.444 58 R N -1.120 119.041 120.500 -0.565 0.000 2.092 58 R HA -0.154 4.184 4.340 -0.002 0.000 0.231 58 R C 1.953 177.725 176.300 -0.880 0.000 1.119 58 R CA 1.727 57.094 56.100 -1.221 0.000 0.970 58 R CB -0.467 29.337 30.300 -0.827 0.000 0.864 58 R HN 0.768 nan 8.270 nan 0.000 0.440 59 H N -0.329 118.460 119.070 -0.468 0.000 2.353 59 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 59 H C 1.992 177.134 175.328 -0.309 0.000 1.090 59 H CA 1.321 57.172 56.048 -0.328 0.000 1.327 59 H CB 0.101 29.744 29.762 -0.200 0.000 1.383 59 H HN 0.130 nan 8.280 nan 0.000 0.508 60 L N 1.176 122.272 121.223 -0.211 0.000 2.056 60 L HA -0.198 4.141 4.340 -0.002 0.000 0.207 60 L C 2.131 178.700 176.870 -0.502 0.000 1.078 60 L CA 1.419 56.040 54.840 -0.366 0.000 0.749 60 L CB -0.659 41.173 42.059 -0.378 0.000 0.901 60 L HN 0.387 nan 8.230 nan 0.000 0.433 61 Y N -1.510 118.615 120.300 -0.292 0.000 2.509 61 Y HA 0.061 4.610 4.550 -0.003 0.000 0.293 61 Y C 2.017 177.954 175.900 0.062 0.000 1.133 61 Y CA 0.596 58.616 58.100 -0.132 0.000 1.283 61 Y CB -1.353 37.151 38.460 0.073 0.000 1.001 61 Y HN 0.306 nan 8.280 nan 0.000 0.555 62 E N 0.897 121.163 120.200 0.111 0.000 2.031 62 E HA -0.146 4.202 4.350 -0.002 0.000 0.193 62 E C 2.283 179.059 176.600 0.294 0.000 0.994 62 E CA 1.710 58.222 56.400 0.187 0.000 0.800 62 E CB -0.284 29.355 29.700 -0.101 0.000 0.752 62 E HN 0.337 nan 8.360 nan 0.000 0.447 63 V N 1.148 121.148 119.914 0.144 0.000 2.317 63 V HA -0.277 3.841 4.120 -0.002 0.000 0.251 63 V C 2.078 178.417 176.094 0.409 0.000 1.065 63 V CA 1.714 64.138 62.300 0.206 0.000 1.049 63 V CB -0.529 31.366 31.823 0.120 0.000 0.651 63 V HN 0.225 nan 8.190 nan 0.000 0.450 64 F N -1.471 118.658 119.950 0.299 0.000 2.234 64 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 64 F C 2.191 178.156 175.800 0.275 0.000 1.087 64 F CA 0.627 58.830 58.000 0.339 0.000 1.340 64 F CB -1.114 38.105 39.000 0.365 0.000 1.031 64 F HN 0.342 nan 8.300 nan 0.000 0.500 65 W N 2.472 123.974 121.300 0.337 0.000 2.388 65 W HA -0.137 4.522 4.660 -0.002 0.000 0.294 65 W C 1.104 177.702 176.519 0.132 0.000 1.212 65 W CA 1.734 59.209 57.345 0.216 0.000 1.271 65 W CB -0.030 29.589 29.460 0.265 0.000 1.126 65 W HN 0.201 nan 8.180 nan 0.000 0.535 66 E N 0.532 120.837 120.200 0.175 0.000 2.419 66 E HA 0.305 4.654 4.350 -0.002 0.000 0.190 66 E C 0.403 177.018 176.600 0.025 0.000 1.040 66 E CA -0.163 56.227 56.400 -0.016 0.000 0.900 66 E CB -0.097 29.661 29.700 0.096 0.000 1.054 66 E HN 0.017 nan 8.360 nan 0.000 0.462 67 A N 1.374 124.249 122.820 0.092 0.000 2.492 67 A HA 0.333 4.652 4.320 -0.002 0.000 0.254 67 A C 1.551 179.149 177.584 0.023 0.000 1.091 67 A CA 0.338 52.439 52.037 0.107 0.000 0.768 67 A CB 0.411 19.537 19.000 0.209 0.000 1.028 67 A HN 0.360 nan 8.150 nan 0.000 0.498 68 G N 1.936 110.749 108.800 0.021 0.000 2.503 68 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.221 68 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.221 68 G C 0.467 175.370 174.900 0.004 0.000 1.131 68 G CA 1.430 46.529 45.100 -0.003 0.000 0.756 68 G HN 1.020 nan 8.290 nan 0.000 0.572 69 D N -3.039 117.388 120.400 0.045 0.000 2.692 69 D HA 0.080 4.719 4.640 -0.002 0.000 0.303 69 D C 0.590 176.982 176.300 0.154 0.000 1.278 69 D CA -0.940 53.110 54.000 0.083 0.000 0.852 69 D CB 0.172 41.020 40.800 0.080 0.000 1.375 69 D HN -0.076 nan 8.370 nan 0.000 0.453 70 F N 1.301 121.293 119.950 0.071 0.000 2.120 70 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 70 F C 1.812 177.689 175.800 0.127 0.000 1.095 70 F CA 1.916 60.002 58.000 0.142 0.000 1.249 70 F CB -0.255 38.800 39.000 0.092 0.000 0.995 70 F HN 0.234 nan 8.300 nan 0.000 0.480 71 N N 0.253 119.043 118.700 0.151 0.000 2.244 71 N HA -0.179 4.560 4.740 -0.002 0.000 0.183 71 N C 1.498 176.978 175.510 -0.051 0.000 1.016 71 N CA 1.502 54.575 53.050 0.038 0.000 0.866 71 N CB -0.538 38.007 38.487 0.096 0.000 0.980 71 N HN 0.414 nan 8.380 nan 0.000 0.430 72 D N -0.031 120.370 120.400 0.001 0.000 2.162 72 D HA -0.098 4.541 4.640 -0.002 0.000 0.203 72 D C 1.759 178.051 176.300 -0.013 0.000 0.967 72 D CA 0.348 54.352 54.000 0.007 0.000 0.840 72 D CB -0.122 40.706 40.800 0.047 0.000 0.972 72 D HN 0.110 nan 8.370 nan 0.000 0.482 73 F N 1.442 121.293 119.950 -0.165 0.000 2.051 73 F HA -0.128 4.398 4.527 -0.003 0.000 0.296 73 F C 1.980 177.577 175.800 -0.338 0.000 1.122 73 F CA 1.181 59.039 58.000 -0.238 0.000 1.201 73 F CB -0.618 38.215 39.000 -0.278 0.000 0.978 73 F HN -0.093 nan 8.300 nan 0.000 0.472 74 I N 1.626 121.615 120.570 -0.968 0.000 2.194 74 I HA -0.283 3.885 4.170 -0.002 0.000 0.246 74 I C 2.788 178.635 176.117 -0.451 0.000 1.093 74 I CA 1.999 62.787 61.300 -0.854 0.000 1.355 74 I CB -2.240 35.395 38.000 -0.609 0.000 1.046 74 I HN 0.455 nan 8.210 nan 0.000 0.413 75 E N 1.051 121.094 120.200 -0.261 0.000 2.031 75 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 75 E C 2.161 178.711 176.600 -0.085 0.000 0.994 75 E CA 1.740 58.065 56.400 -0.125 0.000 0.800 75 E CB -1.019 28.649 29.700 -0.054 0.000 0.752 75 E HN 0.414 nan 8.360 nan 0.000 0.447 76 I N 0.546 121.083 120.570 -0.056 0.000 2.315 76 I HA 0.040 4.209 4.170 -0.002 0.000 0.248 76 I C 2.706 178.877 176.117 0.090 0.000 1.117 76 I CA 1.380 62.722 61.300 0.071 0.000 1.404 76 I CB -0.416 37.685 38.000 0.168 0.000 1.071 76 I HN 0.331 nan 8.210 nan 0.000 0.419 77 A N 0.225 122.955 122.820 -0.150 0.000 1.865 77 A HA -0.290 4.028 4.320 -0.002 0.000 0.217 77 A C 2.378 179.975 177.584 0.023 0.000 1.191 77 A CA 2.127 54.085 52.037 -0.131 0.000 0.623 77 A CB -0.759 17.832 19.000 -0.682 0.000 0.826 77 A HN 0.422 nan 8.150 nan 0.000 0.444 78 K N -0.761 119.568 120.400 -0.118 0.000 2.113 78 K HA -0.220 4.098 4.320 -0.002 0.000 0.208 78 K C 2.161 178.740 176.600 -0.034 0.000 1.047 78 K CA 1.714 57.940 56.287 -0.101 0.000 0.928 78 K CB -0.127 32.314 32.500 -0.097 0.000 0.716 78 K HN 0.691 nan 8.250 nan 0.000 0.446 79 E N 0.156 120.379 120.200 0.039 0.000 2.046 79 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 79 E C 2.009 178.729 176.600 0.200 0.000 0.982 79 E CA 0.837 57.314 56.400 0.127 0.000 0.800 79 E CB -0.009 29.787 29.700 0.160 0.000 0.756 79 E HN 0.310 nan 8.360 nan 0.000 0.449 80 A N 2.213 125.147 122.820 0.189 0.000 1.908 80 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 80 A C 2.097 179.541 177.584 -0.234 0.000 1.181 80 A CA 1.974 54.022 52.037 0.018 0.000 0.627 80 A CB -0.766 18.392 19.000 0.263 0.000 0.818 80 A HN 0.367 nan 8.150 nan 0.000 0.445 81 R N 0.136 120.471 120.500 -0.275 0.000 2.328 81 R HA -0.059 4.279 4.340 -0.002 0.000 0.207 81 R C 1.511 177.634 176.300 -0.294 0.000 1.056 81 R CA 1.598 57.337 56.100 -0.601 0.000 1.016 81 R CB -1.149 28.482 30.300 -1.115 0.000 0.872 81 R HN 0.547 nan 8.270 nan 0.000 0.471 82 T N -1.752 112.755 114.554 -0.079 0.000 3.043 82 T HA -0.013 4.336 4.350 -0.002 0.000 0.263 82 T C 1.265 176.054 174.700 0.148 0.000 1.094 82 T CA 0.453 62.584 62.100 0.053 0.000 1.127 82 T CB -0.164 68.793 68.868 0.147 0.000 0.905 82 T HN 0.549 nan 8.240 nan 0.000 0.490 83 F N 1.161 121.056 119.950 -0.091 0.000 2.876 83 F HA 0.556 5.082 4.527 -0.002 0.000 0.344 83 F C 0.156 175.926 175.800 -0.049 0.000 1.029 83 F CA -1.220 56.739 58.000 -0.068 0.000 1.154 83 F CB -0.085 38.838 39.000 -0.129 0.000 1.040 83 F HN 0.074 nan 8.300 nan 0.000 0.576 84 V N 0.877 120.358 119.914 -0.722 0.000 3.133 84 V HA 0.258 4.376 4.120 -0.002 0.000 0.305 84 V C 0.802 176.806 176.094 -0.151 0.000 1.084 84 V CA -0.890 61.143 62.300 -0.444 0.000 1.089 84 V CB 0.690 32.253 31.823 -0.432 0.000 1.073 84 V HN 0.451 nan 8.190 nan 0.000 0.477 85 N N 2.468 121.125 118.700 -0.072 0.000 2.407 85 N HA -0.055 4.684 4.740 -0.002 0.000 0.250 85 N C 1.112 176.662 175.510 0.067 0.000 1.236 85 N CA 0.452 53.509 53.050 0.010 0.000 0.879 85 N CB 1.010 39.505 38.487 0.012 0.000 1.088 85 N HN 0.996 nan 8.380 nan 0.000 0.450 86 E N 3.451 123.739 120.200 0.146 0.000 2.285 86 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 86 E C 1.492 178.346 176.600 0.423 0.000 0.997 86 E CA 0.988 57.552 56.400 0.275 0.000 0.845 86 E CB -0.651 29.232 29.700 0.306 0.000 0.782 86 E HN 0.754 nan 8.360 nan 0.000 0.491 87 G N 2.109 111.060 108.800 0.252 0.000 2.394 87 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.214 87 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.214 87 G C 1.654 176.519 174.900 -0.058 0.000 1.176 87 G CA 0.693 45.916 45.100 0.206 0.000 0.786 87 G HN 0.278 nan 8.290 nan 0.000 0.533 88 L N -0.570 120.334 121.223 -0.532 0.000 2.042 88 L HA -0.043 4.295 4.340 -0.002 0.000 0.210 88 L C 2.553 179.334 176.870 -0.148 0.000 1.076 88 L CA 1.787 56.097 54.840 -0.884 0.000 0.749 88 L CB -0.265 41.441 42.059 -0.589 0.000 0.893 88 L HN 0.267 nan 8.230 nan 0.000 0.432 89 F N 0.378 120.313 119.950 -0.026 0.000 2.102 89 F HA -0.217 4.309 4.527 -0.003 0.000 0.298 89 F C 2.340 178.322 175.800 0.304 0.000 1.105 89 F CA 1.572 59.648 58.000 0.127 0.000 1.239 89 F CB -0.495 38.558 39.000 0.089 0.000 0.991 89 F HN 0.111 nan 8.300 nan 0.000 0.474 90 A N -0.038 123.104 122.820 0.536 0.000 1.940 90 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 90 A C 2.132 180.137 177.584 0.703 0.000 1.176 90 A CA 1.630 54.075 52.037 0.680 0.000 0.631 90 A CB -1.601 17.950 19.000 0.918 0.000 0.814 90 A HN 0.568 nan 8.150 nan 0.000 0.446 91 F N 0.869 121.083 119.950 0.441 0.000 2.075 91 F HA -0.052 4.473 4.527 -0.002 0.000 0.297 91 F C 2.553 178.441 175.800 0.146 0.000 1.113 91 F CA 1.369 59.495 58.000 0.210 0.000 1.218 91 F CB -0.540 38.487 39.000 0.046 0.000 0.984 91 F HN 0.238 nan 8.300 nan 0.000 0.472 92 A N 0.241 123.313 122.820 0.420 0.000 1.898 92 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 92 A C 2.372 180.174 177.584 0.363 0.000 1.181 92 A CA 1.684 53.927 52.037 0.345 0.000 0.620 92 A CB -1.555 17.477 19.000 0.053 0.000 0.819 92 A HN 0.509 nan 8.150 nan 0.000 0.442 93 A N -0.397 122.585 122.820 0.270 0.000 1.902 93 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 93 A C 2.014 179.830 177.584 0.387 0.000 1.181 93 A CA 1.806 53.995 52.037 0.254 0.000 0.623 93 A CB -0.523 18.224 19.000 -0.421 0.000 0.818 93 A HN 0.651 nan 8.150 nan 0.000 0.443 94 E N -0.316 120.119 120.200 0.391 0.000 2.106 94 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 94 E C 1.835 178.486 176.600 0.085 0.000 0.984 94 E CA 1.218 57.776 56.400 0.263 0.000 0.806 94 E CB -0.097 29.740 29.700 0.228 0.000 0.750 94 E HN 0.325 nan 8.360 nan 0.000 0.458 95 V N 1.038 120.959 119.914 0.010 0.000 2.343 95 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 95 V C 2.363 178.560 176.094 0.171 0.000 1.051 95 V CA 1.805 64.096 62.300 -0.015 0.000 1.036 95 V CB -0.677 30.975 31.823 -0.286 0.000 0.654 95 V HN 0.427 nan 8.190 nan 0.000 0.451 96 A N -0.335 122.629 122.820 0.241 0.000 1.873 96 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 96 A C 2.377 179.977 177.584 0.027 0.000 1.186 96 A CA 2.006 54.163 52.037 0.200 0.000 0.616 96 A CB -0.656 18.440 19.000 0.161 0.000 0.823 96 A HN 0.328 nan 8.150 nan 0.000 0.442 97 V N 0.311 120.257 119.914 0.053 0.000 2.427 97 V HA -0.210 3.908 4.120 -0.002 0.000 0.248 97 V C 2.480 178.573 176.094 -0.002 0.000 1.051 97 V CA 1.611 63.940 62.300 0.049 0.000 1.048 97 V CB -0.671 31.271 31.823 0.198 0.000 0.666 97 V HN 0.550 nan 8.190 nan 0.000 0.456 98 L N -0.665 120.510 121.223 -0.081 0.000 2.191 98 L HA -0.188 4.150 4.340 -0.002 0.000 0.212 98 L C 2.115 178.710 176.870 -0.458 0.000 1.103 98 L CA 1.824 56.474 54.840 -0.318 0.000 0.769 98 L CB -0.499 41.249 42.059 -0.517 0.000 0.908 98 L HN 0.527 nan 8.230 nan 0.000 0.438 99 H N -2.632 116.477 119.070 0.064 0.000 3.255 99 H HA 0.222 4.777 4.556 -0.002 0.000 0.256 99 H C 0.408 175.976 175.328 0.400 0.000 1.049 99 H CA -0.447 55.704 56.048 0.172 0.000 1.202 99 H CB 0.510 30.322 29.762 0.084 0.000 1.497 99 H HN 0.021 nan 8.280 nan 0.000 0.503 100 R N 1.696 122.402 120.500 0.344 0.000 2.442 100 R HA -0.028 4.310 4.340 -0.002 0.000 0.291 100 R C 0.342 176.697 176.300 0.092 0.000 1.069 100 R CA 0.016 56.212 56.100 0.160 0.000 1.022 100 R CB 0.670 30.934 30.300 -0.059 0.000 0.976 100 R HN 0.384 nan 8.270 nan 0.000 0.443 101 D N 2.069 122.500 120.400 0.051 0.000 2.144 101 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 101 D C 0.810 177.115 176.300 0.008 0.000 0.984 101 D CA 1.540 55.564 54.000 0.040 0.000 0.834 101 D CB 0.152 40.964 40.800 0.019 0.000 0.955 101 D HN 0.607 nan 8.370 nan 0.000 0.465 102 D N -0.877 119.529 120.400 0.011 0.000 2.323 102 D HA -0.043 4.596 4.640 -0.002 0.000 0.239 102 D C 0.812 177.152 176.300 0.067 0.000 1.129 102 D CA 0.025 54.044 54.000 0.032 0.000 0.865 102 D CB -0.643 40.210 40.800 0.087 0.000 0.913 102 D HN 0.076 nan 8.370 nan 0.000 0.517 103 C N -0.162 119.164 119.300 0.043 0.000 3.525 103 C HA 0.253 4.712 4.460 -0.002 0.000 0.289 103 C C 0.587 175.526 174.990 -0.085 0.000 1.496 103 C CA -0.868 58.182 59.018 0.053 0.000 1.804 103 C CB -0.687 27.118 27.740 0.109 0.000 2.708 103 C HN 0.131 nan 8.230 nan 0.000 0.642 104 K N 1.238 121.561 120.400 -0.128 0.000 2.451 104 K HA 0.361 4.680 4.320 -0.002 0.000 0.280 104 K C 1.254 177.507 176.600 -0.580 0.000 1.020 104 K CA 1.313 57.428 56.287 -0.286 0.000 1.008 104 K CB 0.161 32.580 32.500 -0.134 0.000 0.917 104 K HN 0.526 nan 8.250 nan 0.000 0.478 105 G N 2.310 110.283 108.800 -1.378 0.000 2.213 105 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.236 105 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.236 105 G C 0.003 174.521 174.900 -0.637 0.000 0.991 105 G CA -0.394 44.017 45.100 -1.148 0.000 0.629 105 G HN 0.455 nan 8.290 nan 0.000 0.517 106 L N 0.868 121.848 121.223 -0.405 0.000 2.312 106 L HA 0.631 4.970 4.340 -0.002 0.000 0.281 106 L C 0.668 177.498 176.870 -0.067 0.000 1.070 106 L CA -1.377 53.402 54.840 -0.102 0.000 0.805 106 L CB 0.631 42.703 42.059 0.022 0.000 1.174 106 L HN 0.096 nan 8.230 nan 0.000 0.434 107 Y N 1.514 121.812 120.300 -0.003 0.000 2.298 107 Y HA 0.306 4.854 4.550 -0.003 0.000 0.329 107 Y C 0.451 176.305 175.900 -0.077 0.000 1.293 107 Y CA -0.390 57.698 58.100 -0.021 0.000 1.388 107 Y CB 0.869 39.297 38.460 -0.054 0.000 1.309 107 Y HN 0.168 nan 8.280 nan 0.000 0.544 108 V N 3.374 123.291 119.914 0.006 0.000 2.532 108 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 108 V C -2.087 173.810 176.094 -0.329 0.000 1.041 108 V CA -2.315 59.852 62.300 -0.221 0.000 0.926 108 V CB 1.494 33.174 31.823 -0.238 0.000 0.992 108 V HN 0.616 nan 8.190 nan 0.000 0.457 109 P HA 0.113 nan 4.420 nan 0.000 0.269 109 P C -2.672 174.350 177.300 -0.462 0.000 1.211 109 P CA -0.774 61.872 63.100 -0.756 0.000 0.781 109 P CB -0.310 30.557 31.700 -1.388 0.000 0.877 110 P HA -0.055 nan 4.420 nan 0.000 0.267 110 P C 0.984 178.196 177.300 -0.145 0.000 1.209 110 P CA 0.223 63.230 63.100 -0.155 0.000 0.763 110 P CB 0.372 31.984 31.700 -0.147 0.000 0.816 111 V N 3.551 123.410 119.914 -0.091 0.000 2.688 111 V HA -0.242 3.876 4.120 -0.002 0.000 0.256 111 V C 1.906 177.870 176.094 -0.217 0.000 1.084 111 V CA 2.019 64.216 62.300 -0.171 0.000 1.103 111 V CB -0.837 30.761 31.823 -0.375 0.000 0.688 111 V HN 0.606 nan 8.190 nan 0.000 0.480 112 Q N -0.961 118.536 119.800 -0.505 0.000 2.389 112 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 112 Q C 1.635 177.501 176.000 -0.223 0.000 0.944 112 Q CA 1.420 56.723 55.803 -0.833 0.000 0.908 112 Q CB -0.163 27.823 28.738 -1.253 0.000 1.002 112 Q HN 0.729 nan 8.270 nan 0.000 0.493 113 E N 0.571 120.721 120.200 -0.084 0.000 2.276 113 E HA 0.114 4.463 4.350 -0.002 0.000 0.193 113 E C 1.994 178.691 176.600 0.162 0.000 0.983 113 E CA 0.145 56.606 56.400 0.102 0.000 0.861 113 E CB 0.193 30.038 29.700 0.241 0.000 0.817 113 E HN 0.331 nan 8.360 nan 0.000 0.485 114 I N 0.012 120.627 120.570 0.075 0.000 2.233 114 I HA -0.164 4.004 4.170 -0.002 0.000 0.243 114 I C 0.379 176.315 176.117 -0.301 0.000 1.093 114 I CA 0.986 62.227 61.300 -0.098 0.000 1.380 114 I CB 0.205 38.042 38.000 -0.273 0.000 1.067 114 I HN -0.027 nan 8.210 nan 0.000 0.413 115 F N 0.538 120.587 119.950 0.165 0.000 2.531 115 F HA 0.338 4.864 4.527 -0.002 0.000 0.333 115 F C -1.888 174.077 175.800 0.275 0.000 1.292 115 F CA -2.383 55.733 58.000 0.194 0.000 1.184 115 F CB 0.019 39.131 39.000 0.185 0.000 1.426 115 F HN -0.182 nan 8.300 nan 0.000 0.559 116 P HA -0.197 nan 4.420 nan 0.000 0.217 116 P C 1.233 178.734 177.300 0.334 0.000 1.148 116 P CA 1.497 64.773 63.100 0.293 0.000 0.828 116 P CB 0.148 31.951 31.700 0.172 0.000 0.783 117 D N -0.426 120.164 120.400 0.317 0.000 2.378 117 D HA -0.130 4.509 4.640 -0.002 0.000 0.227 117 D C 1.117 177.563 176.300 0.244 0.000 1.012 117 D CA 0.804 54.969 54.000 0.274 0.000 0.905 117 D CB -0.564 40.399 40.800 0.271 0.000 0.895 117 D HN 0.225 nan 8.370 nan 0.000 0.532 118 K N -1.014 119.521 120.400 0.226 0.000 2.393 118 K HA 0.148 4.467 4.320 -0.002 0.000 0.193 118 K C 0.504 176.841 176.600 -0.439 0.000 1.026 118 K CA 0.119 56.335 56.287 -0.118 0.000 1.064 118 K CB 0.255 32.581 32.500 -0.290 0.000 0.833 118 K HN 0.110 nan 8.250 nan 0.000 0.521 119 F N -0.054 119.919 119.950 0.037 0.000 2.746 119 F HA 0.339 4.865 4.527 -0.001 0.000 0.313 119 F C 0.482 176.269 175.800 -0.022 0.000 1.095 119 F CA -0.308 57.677 58.000 -0.025 0.000 1.224 119 F CB 0.867 39.831 39.000 -0.061 0.000 1.060 119 F HN -0.210 nan 8.300 nan 0.000 0.584 120 I N 0.459 121.128 120.570 0.164 0.000 2.608 120 I HA 0.357 4.525 4.170 -0.002 0.000 0.295 120 I C -2.396 173.803 176.117 0.136 0.000 1.049 120 I CA -2.438 58.944 61.300 0.136 0.000 1.063 120 I CB 2.161 40.249 38.000 0.146 0.000 1.248 120 I HN -0.282 nan 8.210 nan 0.000 0.424 121 P HA 0.061 nan 4.420 nan 0.000 0.266 121 P C 0.428 177.813 177.300 0.142 0.000 1.193 121 P CA 0.160 63.342 63.100 0.138 0.000 0.770 121 P CB 0.541 32.312 31.700 0.118 0.000 0.836 122 S N 2.294 118.086 115.700 0.153 0.000 2.389 122 S HA -0.306 4.163 4.470 -0.002 0.000 0.231 122 S C 1.926 176.603 174.600 0.128 0.000 1.052 122 S CA 1.869 60.160 58.200 0.152 0.000 1.053 122 S CB -1.020 62.262 63.200 0.138 0.000 0.886 122 S HN 0.661 nan 8.310 nan 0.000 0.456 123 A N 1.628 124.504 122.820 0.094 0.000 1.883 123 A HA 0.049 4.367 4.320 -0.002 0.000 0.217 123 A C 2.421 180.060 177.584 0.093 0.000 1.186 123 A CA 1.931 54.013 52.037 0.074 0.000 0.624 123 A CB -1.197 17.827 19.000 0.039 0.000 0.822 123 A HN 0.587 nan 8.150 nan 0.000 0.444 124 A N -0.347 122.535 122.820 0.103 0.000 1.930 124 A HA 0.009 4.327 4.320 -0.002 0.000 0.217 124 A C 2.014 179.665 177.584 0.112 0.000 1.175 124 A CA 1.439 53.538 52.037 0.103 0.000 0.627 124 A CB -0.437 18.631 19.000 0.114 0.000 0.815 124 A HN 0.410 nan 8.150 nan 0.000 0.443 125 I N 0.813 121.470 120.570 0.145 0.000 2.226 125 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 125 I C 2.360 178.639 176.117 0.270 0.000 1.100 125 I CA 1.623 63.039 61.300 0.195 0.000 1.374 125 I CB -1.446 36.708 38.000 0.256 0.000 1.057 125 I HN 0.574 nan 8.210 nan 0.000 0.413 126 N N 1.112 119.945 118.700 0.222 0.000 2.080 126 N HA -0.247 4.492 4.740 -0.002 0.000 0.189 126 N C 1.911 177.532 175.510 0.186 0.000 1.036 126 N CA 1.420 54.599 53.050 0.215 0.000 0.846 126 N CB 0.049 38.614 38.487 0.130 0.000 1.015 126 N HN 0.366 nan 8.380 nan 0.000 0.423 127 E N 0.285 120.559 120.200 0.124 0.000 2.085 127 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 127 E C 1.829 178.475 176.600 0.075 0.000 0.994 127 E CA 1.380 57.834 56.400 0.090 0.000 0.801 127 E CB -0.165 29.577 29.700 0.070 0.000 0.743 127 E HN 0.492 nan 8.360 nan 0.000 0.453 128 A N -0.230 122.621 122.820 0.052 0.000 1.969 128 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 128 A C 1.765 179.304 177.584 -0.076 0.000 1.169 128 A CA 0.883 52.899 52.037 -0.035 0.000 0.635 128 A CB -0.600 18.337 19.000 -0.105 0.000 0.810 128 A HN 0.356 nan 8.150 nan 0.000 0.445 129 F N -0.318 119.654 119.950 0.036 0.000 2.661 129 F HA 0.087 4.612 4.527 -0.003 0.000 0.298 129 F C 2.111 177.927 175.800 0.026 0.000 1.137 129 F CA 1.242 59.260 58.000 0.030 0.000 1.454 129 F CB 0.022 39.043 39.000 0.036 0.000 1.103 129 F HN 0.141 nan 8.300 nan 0.000 0.577 130 K N 0.598 121.115 120.400 0.194 0.000 2.029 130 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 130 K C 1.021 177.672 176.600 0.084 0.000 1.042 130 K CA 0.668 57.029 56.287 0.123 0.000 0.949 130 K CB 0.073 32.627 32.500 0.091 0.000 0.740 130 K HN 0.107 nan 8.250 nan 0.000 0.442 141 S N 0.401 116.095 115.700 -0.010 0.000 2.624 141 S HA 0.820 5.289 4.470 -0.002 0.000 0.263 141 S C -0.509 174.081 174.600 -0.016 0.000 1.287 141 S CA -0.381 57.813 58.200 -0.010 0.000 0.990 141 S CB -0.202 62.994 63.200 -0.006 0.000 0.950 141 S HN 0.750 nan 8.310 nan 0.000 0.561 142 P HA 0.600 nan 4.420 nan 0.000 0.271 142 P C -0.585 176.704 177.300 -0.019 0.000 1.216 142 P CA 0.092 63.179 63.100 -0.020 0.000 0.771 142 P CB -0.195 31.495 31.700 -0.017 0.000 0.864 143 I N 1.912 122.466 120.570 -0.026 0.000 2.440 143 I HA 0.468 4.636 4.170 -0.002 0.000 0.294 143 I C 0.174 176.282 176.117 -0.014 0.000 0.995 143 I CA -0.470 60.818 61.300 -0.020 0.000 1.306 143 I CB 1.860 39.840 38.000 -0.034 0.000 1.407 143 I HN 0.313 nan 8.210 nan 0.000 0.501 144 L N 8.103 129.326 121.223 -0.001 0.000 2.381 144 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 144 L C -0.732 176.152 176.870 0.022 0.000 0.988 144 L CA -0.562 54.284 54.840 0.009 0.000 0.824 144 L CB 1.844 43.909 42.059 0.010 0.000 1.263 144 L HN 0.377 nan 8.230 nan 0.000 0.410 145 V N 0.547 120.482 119.914 0.035 0.000 2.384 145 V HA 0.766 4.884 4.120 -0.002 0.000 0.287 145 V C 0.081 176.222 176.094 0.078 0.000 1.020 145 V CA -0.134 62.198 62.300 0.053 0.000 0.850 145 V CB 0.693 32.548 31.823 0.053 0.000 0.987 145 V HN 0.877 nan 8.190 nan 0.000 0.436 146 D N 3.200 123.651 120.400 0.085 0.000 2.295 146 D HA 0.725 5.364 4.640 -0.002 0.000 0.248 146 D C 0.146 176.529 176.300 0.138 0.000 1.154 146 D CA 0.443 54.514 54.000 0.118 0.000 0.857 146 D CB 1.628 42.496 40.800 0.113 0.000 1.117 146 D HN 1.423 nan 8.370 nan 0.000 0.468 151 G N 0.301 109.070 108.800 -0.051 0.000 2.335 151 G HA2 0.424 4.382 3.960 -0.002 0.000 0.592 151 G HA3 0.424 4.382 3.960 -0.002 0.000 0.592 151 G C -0.606 174.237 174.900 -0.095 0.000 1.442 151 G CA -0.074 44.986 45.100 -0.065 0.000 0.976 151 G HN 1.298 nan 8.290 nan 0.000 0.652 152 N N -0.682 117.970 118.700 -0.081 0.000 2.357 152 N HA 0.411 5.150 4.740 -0.002 0.000 0.257 152 N C 0.384 175.799 175.510 -0.158 0.000 1.250 152 N CA 0.903 53.897 53.050 -0.093 0.000 0.862 152 N CB 0.378 38.831 38.487 -0.057 0.000 1.066 152 N HN 0.865 nan 8.380 nan 0.000 0.468 153 I N 1.840 122.285 120.570 -0.208 0.000 2.308 153 I HA 0.171 4.340 4.170 -0.002 0.000 0.293 153 I C 1.077 177.126 176.117 -0.114 0.000 1.078 153 I CA 0.200 61.323 61.300 -0.295 0.000 1.292 153 I CB 1.042 38.796 38.000 -0.410 0.000 1.423 153 I HN 0.653 nan 8.210 nan 0.000 0.493 154 L N 4.241 125.425 121.223 -0.065 0.000 2.693 154 L HA 0.292 4.630 4.340 -0.002 0.000 0.235 154 L C 0.073 176.965 176.870 0.037 0.000 1.127 154 L CA 0.072 54.908 54.840 -0.006 0.000 0.914 154 L CB 0.103 42.161 42.059 -0.001 0.000 1.193 154 L HN 0.501 nan 8.230 nan 0.000 0.502 155 D N 0.120 120.560 120.400 0.067 0.000 2.303 155 D HA 0.236 4.875 4.640 -0.002 0.000 0.236 155 D C -1.778 174.622 176.300 0.167 0.000 1.068 155 D CA -2.045 52.032 54.000 0.128 0.000 0.830 155 D CB 2.261 43.168 40.800 0.178 0.000 1.109 155 D HN -0.202 nan 8.370 nan 0.000 0.496 156 P HA -0.066 nan 4.420 nan 0.000 0.218 156 P C 0.853 178.248 177.300 0.158 0.000 1.149 156 P CA 0.644 63.827 63.100 0.137 0.000 0.817 156 P CB 0.440 32.199 31.700 0.098 0.000 0.785 157 E N -1.415 118.885 120.200 0.166 0.000 2.333 157 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 157 E C 1.692 178.401 176.600 0.182 0.000 1.007 157 E CA 0.706 57.203 56.400 0.162 0.000 0.845 157 E CB -0.763 29.045 29.700 0.179 0.000 0.766 157 E HN 0.443 nan 8.360 nan 0.000 0.507 158 Y N 1.831 122.207 120.300 0.126 0.000 2.333 158 Y HA -0.176 4.372 4.550 -0.003 0.000 0.290 158 Y C 2.061 178.043 175.900 0.137 0.000 1.144 158 Y CA 1.425 59.608 58.100 0.138 0.000 1.228 158 Y CB 0.015 38.550 38.460 0.125 0.000 0.985 158 Y HN -0.090 nan 8.280 nan 0.000 0.542 159 R N -0.567 120.041 120.500 0.179 0.000 2.211 159 R HA -0.156 4.183 4.340 -0.002 0.000 0.240 159 R C 0.834 177.183 176.300 0.081 0.000 1.144 159 R CA 1.122 57.302 56.100 0.134 0.000 0.992 159 R CB -0.207 30.171 30.300 0.129 0.000 0.869 159 R HN 0.294 nan 8.270 nan 0.000 0.462 160 L N -0.762 120.430 121.223 -0.051 0.000 2.769 160 L HA 0.244 4.583 4.340 -0.002 0.000 0.240 160 L C 1.745 178.444 176.870 -0.284 0.000 1.163 160 L CA 0.279 54.968 54.840 -0.251 0.000 0.962 160 L CB -0.446 41.509 42.059 -0.172 0.000 1.258 160 L HN 0.063 nan 8.230 nan 0.000 0.513 161 A N 0.360 123.051 122.820 -0.215 0.000 1.933 161 A HA -0.254 4.064 4.320 -0.002 0.000 0.218 161 A C 2.109 179.633 177.584 -0.099 0.000 1.175 161 A CA 1.689 53.627 52.037 -0.164 0.000 0.628 161 A CB -0.718 18.079 19.000 -0.338 0.000 0.814 161 A HN 0.554 nan 8.150 nan 0.000 0.444 162 Y N -2.600 117.699 120.300 -0.001 0.000 2.241 162 Y HA -0.239 4.310 4.550 -0.002 0.000 0.286 162 Y C 2.116 178.125 175.900 0.182 0.000 1.166 162 Y CA 1.491 59.652 58.100 0.103 0.000 1.203 162 Y CB -0.845 37.678 38.460 0.105 0.000 0.977 162 Y HN 0.325 nan 8.280 nan 0.000 0.529 163 Y N 1.263 121.158 120.300 -0.675 0.000 2.205 163 Y HA 0.103 4.651 4.550 -0.003 0.000 0.292 163 Y C 2.566 178.390 175.900 -0.128 0.000 1.119 163 Y CA 1.188 59.070 58.100 -0.364 0.000 1.117 163 Y CB -0.351 37.800 38.460 -0.515 0.000 1.037 163 Y HN -0.094 nan 8.280 nan 0.000 0.510 164 R N 0.281 120.771 120.500 -0.016 0.000 2.120 164 R HA -0.145 4.193 4.340 -0.002 0.000 0.234 164 R C 1.329 177.579 176.300 -0.083 0.000 1.123 164 R CA 1.776 57.859 56.100 -0.027 0.000 0.975 164 R CB -0.228 30.091 30.300 0.030 0.000 0.866 164 R HN 0.482 nan 8.270 nan 0.000 0.446 165 E N 0.517 120.694 120.200 -0.039 0.000 2.444 165 E HA -0.006 4.342 4.350 -0.002 0.000 0.191 165 E C -0.650 175.954 176.600 0.007 0.000 1.041 165 E CA -0.309 56.089 56.400 -0.004 0.000 0.883 165 E CB 0.268 30.003 29.700 0.058 0.000 1.024 165 E HN 0.214 nan 8.360 nan 0.000 0.470 166 D N -0.207 120.179 120.400 -0.024 0.000 2.455 166 D HA -0.057 4.582 4.640 -0.002 0.000 0.241 166 D C 1.216 177.533 176.300 0.028 0.000 1.138 166 D CA -0.056 53.964 54.000 0.034 0.000 0.877 166 D CB 1.310 42.102 40.800 -0.013 0.000 1.187 166 D HN -0.228 nan 8.370 nan 0.000 0.451 167 V N 3.852 123.783 119.914 0.029 0.000 2.407 167 V HA -0.102 4.016 4.120 -0.002 0.000 0.248 167 V C 2.211 178.349 176.094 0.073 0.000 1.055 167 V CA 2.229 64.567 62.300 0.064 0.000 1.049 167 V CB -0.678 31.011 31.823 -0.224 0.000 0.662 167 V HN 0.838 nan 8.190 nan 0.000 0.455 168 G N -1.011 107.815 108.800 0.042 0.000 2.430 168 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.216 168 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.216 168 G C 1.620 176.459 174.900 -0.101 0.000 1.146 168 G CA 0.579 45.678 45.100 -0.002 0.000 0.793 168 G HN 0.476 nan 8.290 nan 0.000 0.537 169 I N 0.382 120.812 120.570 -0.233 0.000 2.439 169 I HA -0.098 4.071 4.170 -0.002 0.000 0.251 169 I C 2.262 178.327 176.117 -0.088 0.000 1.139 169 I CA 0.681 61.755 61.300 -0.377 0.000 1.438 169 I CB 0.026 37.670 38.000 -0.594 0.000 1.085 169 I HN 0.094 nan 8.210 nan 0.000 0.427 170 N N 0.938 119.649 118.700 0.018 0.000 2.171 170 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 170 N C 1.894 177.585 175.510 0.303 0.000 1.021 170 N CA 1.375 54.503 53.050 0.130 0.000 0.854 170 N CB -0.103 38.445 38.487 0.101 0.000 0.994 170 N HN 0.370 nan 8.380 nan 0.000 0.426 171 A N 0.958 123.983 122.820 0.340 0.000 1.902 171 A HA -0.217 4.101 4.320 -0.002 0.000 0.217 171 A C 2.019 179.773 177.584 0.284 0.000 1.181 171 A CA 1.807 53.996 52.037 0.253 0.000 0.623 171 A CB -1.015 18.054 19.000 0.115 0.000 0.818 171 A HN 0.460 nan 8.150 nan 0.000 0.443 172 H N -1.182 118.010 119.070 0.202 0.000 2.352 172 H HA -0.230 4.324 4.556 -0.003 0.000 0.299 172 H C 1.980 177.514 175.328 0.343 0.000 1.097 172 H CA 2.296 58.498 56.048 0.257 0.000 1.311 172 H CB -0.493 29.318 29.762 0.082 0.000 1.377 172 H HN 0.704 nan 8.280 nan 0.000 0.504 173 H N -0.641 118.430 119.070 0.003 0.000 2.389 173 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 173 H C 2.161 177.648 175.328 0.266 0.000 1.081 173 H CA 1.161 57.237 56.048 0.047 0.000 1.345 173 H CB -0.487 29.330 29.762 0.092 0.000 1.393 173 H HN 0.660 nan 8.280 nan 0.000 0.520 174 W N 1.727 123.061 121.300 0.057 0.000 2.318 174 W HA -0.247 4.411 4.660 -0.003 0.000 0.313 174 W C 1.807 178.307 176.519 -0.031 0.000 1.221 174 W CA 1.617 58.956 57.345 -0.010 0.000 1.266 174 W CB -0.481 28.933 29.460 -0.078 0.000 1.150 174 W HN 0.384 nan 8.180 nan 0.000 0.496 175 H N -1.717 117.438 119.070 0.141 0.000 2.395 175 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 175 H C 1.810 177.082 175.328 -0.092 0.000 1.070 175 H CA 1.650 57.690 56.048 -0.014 0.000 1.356 175 H CB -1.330 28.503 29.762 0.117 0.000 1.401 175 H HN 0.389 nan 8.280 nan 0.000 0.524 176 W N 1.779 123.020 121.300 -0.099 0.000 2.358 176 W HA -0.179 4.480 4.660 -0.002 0.000 0.303 176 W C 2.296 178.750 176.519 -0.109 0.000 1.208 176 W CA 1.460 58.739 57.345 -0.110 0.000 1.274 176 W CB -0.273 29.020 29.460 -0.278 0.000 1.138 176 W HN 0.214 nan 8.180 nan 0.000 0.515 177 H N -0.137 119.038 119.070 0.175 0.000 2.546 177 H HA -0.003 4.552 4.556 -0.002 0.000 0.277 177 H C 1.914 177.088 175.328 -0.257 0.000 1.004 177 H CA 1.493 57.588 56.048 0.079 0.000 1.231 177 H CB -0.089 29.724 29.762 0.084 0.000 1.382 177 H HN 0.304 nan 8.280 nan 0.000 0.580 178 L N -0.633 120.382 121.223 -0.346 0.000 2.463 178 L HA -0.012 4.327 4.340 -0.002 0.000 0.219 178 L C 2.319 178.928 176.870 -0.436 0.000 1.088 178 L CA 0.103 54.642 54.840 -0.502 0.000 0.849 178 L CB 0.219 41.910 42.059 -0.613 0.000 1.012 178 L HN -0.016 nan 8.230 nan 0.000 0.468 179 V N -1.353 118.251 119.914 -0.518 0.000 2.515 179 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 179 V C 0.487 175.874 176.094 -1.180 0.000 1.058 179 V CA 1.335 63.157 62.300 -0.797 0.000 1.064 179 V CB -0.569 30.702 31.823 -0.919 0.000 0.675 179 V HN 0.326 nan 8.190 nan 0.000 0.461 180 Y N -0.059 119.828 120.300 -0.688 0.000 2.553 180 Y HA 0.449 4.997 4.550 -0.002 0.000 0.369 180 Y C -2.535 173.170 175.900 -0.325 0.000 0.964 180 Y CA -3.559 54.137 58.100 -0.673 0.000 1.156 180 Y CB -0.153 37.599 38.460 -1.181 0.000 1.218 180 Y HN 0.243 nan 8.280 nan 0.000 0.630 181 P HA 0.024 nan 4.420 nan 0.000 0.268 181 P C 0.883 178.316 177.300 0.222 0.000 1.205 181 P CA 0.358 63.515 63.100 0.096 0.000 0.771 181 P CB 1.204 32.967 31.700 0.104 0.000 0.858 182 S N 0.518 116.377 115.700 0.265 0.000 2.461 182 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 182 S C 1.377 176.130 174.600 0.256 0.000 1.005 182 S CA 1.294 59.636 58.200 0.237 0.000 0.942 182 S CB -1.330 61.986 63.200 0.195 0.000 0.776 182 S HN 0.555 nan 8.310 nan 0.000 0.514 183 T N -2.774 111.941 114.554 0.269 0.000 3.129 183 T HA 0.085 4.433 4.350 -0.002 0.000 0.251 183 T C 0.392 175.223 174.700 0.220 0.000 1.117 183 T CA -0.650 61.590 62.100 0.235 0.000 1.034 183 T CB -0.629 68.346 68.868 0.178 0.000 0.968 183 T HN 0.547 nan 8.240 nan 0.000 0.526 184 W N 3.561 124.913 121.300 0.087 0.000 2.385 184 W HA 0.148 4.806 4.660 -0.003 0.000 0.336 184 W C -0.505 176.025 176.519 0.018 0.000 1.351 184 W CA -0.142 57.216 57.345 0.021 0.000 1.295 184 W CB 0.094 29.503 29.460 -0.086 0.000 1.239 184 W HN 0.152 nan 8.180 nan 0.000 0.565 185 N N 8.156 126.597 118.700 -0.431 0.000 2.511 185 N HA 0.227 4.966 4.740 -0.002 0.000 0.249 185 N C -1.824 173.506 175.510 -0.300 0.000 0.971 185 N CA -2.191 50.572 53.050 -0.478 0.000 0.938 185 N CB 1.609 39.611 38.487 -0.808 0.000 1.131 185 N HN 0.108 nan 8.380 nan 0.000 0.505 186 P HA -0.030 nan 4.420 nan 0.000 0.223 186 P C 1.056 178.417 177.300 0.102 0.000 1.151 186 P CA 1.186 64.388 63.100 0.169 0.000 0.787 186 P CB 0.285 32.186 31.700 0.335 0.000 0.788 187 K N -0.487 119.957 120.400 0.074 0.000 2.155 187 K HA -0.161 4.158 4.320 -0.002 0.000 0.203 187 K C 2.104 178.702 176.600 -0.003 0.000 1.052 187 K CA 1.379 57.700 56.287 0.058 0.000 0.948 187 K CB -1.946 30.607 32.500 0.087 0.000 0.728 187 K HN 0.209 nan 8.250 nan 0.000 0.448 188 Y N -0.443 119.720 120.300 -0.228 0.000 2.153 188 Y HA 0.062 4.610 4.550 -0.002 0.000 0.289 188 Y C 1.885 177.516 175.900 -0.448 0.000 1.127 188 Y CA 1.509 59.380 58.100 -0.381 0.000 1.131 188 Y CB 0.039 38.131 38.460 -0.614 0.000 0.995 188 Y HN 0.157 nan 8.280 nan 0.000 0.505 189 F N 0.372 120.091 119.950 -0.385 0.000 2.661 189 F HA 0.163 4.688 4.527 -0.003 0.000 0.298 189 F C 2.144 177.855 175.800 -0.148 0.000 1.137 189 F CA 1.132 58.828 58.000 -0.507 0.000 1.454 189 F CB -0.452 38.062 39.000 -0.810 0.000 1.103 189 F HN 0.271 nan 8.300 nan 0.000 0.577 190 G N 0.552 109.392 108.800 0.066 0.000 2.196 190 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.268 190 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.268 190 G C 0.402 175.409 174.900 0.180 0.000 0.975 190 G CA 0.393 45.563 45.100 0.116 0.000 0.648 190 G HN 0.382 nan 8.290 nan 0.000 0.538 191 K N -0.025 120.536 120.400 0.268 0.000 2.371 191 K HA 0.530 4.849 4.320 -0.002 0.000 0.251 191 K C -0.186 176.651 176.600 0.396 0.000 0.934 191 K CA -0.856 55.612 56.287 0.302 0.000 0.798 191 K CB 1.784 34.496 32.500 0.353 0.000 1.204 191 K HN 0.129 nan 8.250 nan 0.000 0.427 192 K N 1.910 122.457 120.400 0.245 0.000 2.123 192 K HA 0.325 4.643 4.320 -0.002 0.000 0.259 192 K C -0.516 176.107 176.600 0.038 0.000 0.960 192 K CA -0.998 55.418 56.287 0.214 0.000 0.872 192 K CB 1.143 33.729 32.500 0.144 0.000 1.079 192 K HN 0.131 nan 8.250 nan 0.000 0.440 193 K N 2.636 122.968 120.400 -0.113 0.000 2.266 193 K HA 0.090 4.408 4.320 -0.002 0.000 0.274 193 K C -0.788 175.815 176.600 0.004 0.000 1.090 193 K CA -0.435 55.736 56.287 -0.194 0.000 0.925 193 K CB 0.706 32.965 32.500 -0.401 0.000 1.225 193 K HN 0.583 nan 8.250 nan 0.000 0.458 194 D N 2.057 122.486 120.400 0.048 0.000 2.487 194 D HA -0.050 4.588 4.640 -0.002 0.000 0.243 194 D C 0.079 176.416 176.300 0.061 0.000 1.154 194 D CA 0.519 54.562 54.000 0.072 0.000 0.876 194 D CB 0.362 41.213 40.800 0.085 0.000 1.161 194 D HN 0.373 nan 8.370 nan 0.000 0.478 195 R N 1.940 122.465 120.500 0.042 0.000 3.416 195 R HA -0.273 4.066 4.340 -0.002 0.000 0.263 195 R C 1.162 177.442 176.300 -0.033 0.000 1.053 195 R CA 0.963 57.063 56.100 -0.000 0.000 0.705 195 R CB -1.148 29.113 30.300 -0.066 0.000 1.124 195 R HN 0.537 nan 8.270 nan 0.000 0.444 196 K N 0.133 120.538 120.400 0.008 0.000 2.057 196 K HA -0.098 4.220 4.320 -0.002 0.000 0.206 196 K C 2.097 178.757 176.600 0.099 0.000 1.050 196 K CA 1.649 57.931 56.287 -0.008 0.000 0.935 196 K CB -0.186 32.356 32.500 0.069 0.000 0.715 196 K HN 0.408 nan 8.250 nan 0.000 0.439 197 G N 0.743 109.621 108.800 0.129 0.000 2.402 197 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 197 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 197 G C 1.335 176.364 174.900 0.215 0.000 1.162 197 G CA 0.785 46.006 45.100 0.203 0.000 0.777 197 G HN 0.483 nan 8.290 nan 0.000 0.539 198 E N -0.416 119.848 120.200 0.106 0.000 2.110 198 E HA -0.086 4.262 4.350 -0.002 0.000 0.193 198 E C 2.313 178.953 176.600 0.067 0.000 0.988 198 E CA 0.619 57.065 56.400 0.077 0.000 0.804 198 E CB -0.121 29.582 29.700 0.005 0.000 0.745 198 E HN 0.335 nan 8.360 nan 0.000 0.458 199 L N 0.303 121.530 121.223 0.006 0.000 2.240 199 L HA -0.008 4.331 4.340 -0.002 0.000 0.211 199 L C 1.907 178.852 176.870 0.126 0.000 1.106 199 L CA 1.108 55.953 54.840 0.010 0.000 0.793 199 L CB -0.572 41.393 42.059 -0.155 0.000 0.927 199 L HN 0.195 nan 8.230 nan 0.000 0.446 200 F N -0.479 119.572 119.950 0.170 0.000 2.065 200 F HA -0.337 4.188 4.527 -0.003 0.000 0.298 200 F C 2.475 178.259 175.800 -0.026 0.000 1.112 200 F CA 2.257 60.367 58.000 0.183 0.000 1.212 200 F CB -0.917 38.234 39.000 0.252 0.000 0.975 200 F HN 0.328 nan 8.300 nan 0.000 0.476 201 Y N -0.054 119.995 120.300 -0.418 0.000 2.053 201 Y HA -0.354 4.194 4.550 -0.003 0.000 0.277 201 Y C 2.372 177.996 175.900 -0.460 0.000 1.159 201 Y CA 2.406 60.030 58.100 -0.794 0.000 1.125 201 Y CB -1.695 36.087 38.460 -1.128 0.000 0.969 201 Y HN 0.299 nan 8.280 nan 0.000 0.492 202 Y N 0.391 120.105 120.300 -0.976 0.000 2.163 202 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 202 Y C 2.585 178.043 175.900 -0.736 0.000 1.136 202 Y CA 2.009 59.533 58.100 -0.960 0.000 1.147 202 Y CB -0.779 37.408 38.460 -0.455 0.000 0.987 202 Y HN 0.384 nan 8.280 nan 0.000 0.509 203 M N -0.474 118.663 119.600 -0.772 0.000 2.117 203 M HA -0.191 4.287 4.480 -0.002 0.000 0.262 203 M C 1.660 177.348 176.300 -1.020 0.000 1.065 203 M CA 2.182 56.856 55.300 -1.045 0.000 1.114 203 M CB -0.664 31.262 32.600 -1.124 0.000 1.361 203 M HN 0.315 nan 8.290 nan 0.000 0.408 204 H N -0.797 117.778 119.070 -0.824 0.000 2.470 204 H HA -0.022 4.532 4.556 -0.002 0.000 0.289 204 H C 2.054 177.110 175.328 -0.453 0.000 1.033 204 H CA 1.563 57.246 56.048 -0.607 0.000 1.331 204 H CB -0.125 29.248 29.762 -0.649 0.000 1.414 204 H HN 0.488 nan 8.280 nan 0.000 0.545 205 Q N 0.714 120.231 119.800 -0.472 0.000 2.084 205 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 205 Q C 1.690 177.464 176.000 -0.376 0.000 0.978 205 Q CA 1.387 56.963 55.803 -0.379 0.000 0.844 205 Q CB 0.144 28.541 28.738 -0.570 0.000 0.898 205 Q HN 0.532 nan 8.270 nan 0.000 0.426 206 Q N -0.334 119.087 119.800 -0.630 0.000 2.167 206 Q HA -0.066 4.272 4.340 -0.002 0.000 0.202 206 Q C 2.157 177.897 176.000 -0.434 0.000 0.970 206 Q CA 1.058 56.496 55.803 -0.608 0.000 0.855 206 Q CB -0.209 27.902 28.738 -1.045 0.000 0.911 206 Q HN 0.483 nan 8.270 nan 0.000 0.438 207 M N -0.664 118.720 119.600 -0.360 0.000 2.117 207 M HA -0.190 4.288 4.480 -0.002 0.000 0.262 207 M C 2.426 178.829 176.300 0.171 0.000 1.065 207 M CA 1.044 56.336 55.300 -0.014 0.000 1.114 207 M CB -0.345 32.306 32.600 0.086 0.000 1.361 207 M HN 0.234 nan 8.290 nan 0.000 0.408 208 C N 0.154 119.516 119.300 0.103 0.000 2.429 208 C HA -0.091 4.367 4.460 -0.002 0.000 0.277 208 C C 3.069 178.126 174.990 0.112 0.000 1.262 208 C CA 1.063 60.190 59.018 0.182 0.000 1.733 208 C CB -1.280 26.528 27.740 0.112 0.000 2.010 208 C HN 0.644 nan 8.230 nan 0.000 0.483 209 A N 0.503 123.324 122.820 0.001 0.000 1.933 209 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 209 A C 2.225 179.803 177.584 -0.010 0.000 1.175 209 A CA 1.417 53.440 52.037 -0.023 0.000 0.628 209 A CB -0.486 18.479 19.000 -0.059 0.000 0.814 209 A HN 0.670 nan 8.150 nan 0.000 0.444 210 R N -2.306 118.193 120.500 -0.002 0.000 2.066 210 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 210 R C 2.176 178.468 176.300 -0.013 0.000 1.131 210 R CA 1.568 57.682 56.100 0.023 0.000 0.955 210 R CB -0.543 29.806 30.300 0.083 0.000 0.851 210 R HN 0.650 nan 8.270 nan 0.000 0.432 211 Y N 2.280 122.531 120.300 -0.081 0.000 2.128 211 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 211 Y C 1.797 177.550 175.900 -0.245 0.000 1.154 211 Y CA 1.748 59.686 58.100 -0.270 0.000 1.149 211 Y CB -0.296 38.023 38.460 -0.235 0.000 0.976 211 Y HN 0.019 nan 8.280 nan 0.000 0.505 212 D N -0.834 119.497 120.400 -0.115 0.000 2.144 212 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 212 D C 2.364 178.541 176.300 -0.205 0.000 0.984 212 D CA 1.530 55.410 54.000 -0.200 0.000 0.834 212 D CB -0.622 40.125 40.800 -0.088 0.000 0.955 212 D HN 0.425 nan 8.370 nan 0.000 0.465 213 C N 1.153 120.374 119.300 -0.131 0.000 2.422 213 C HA -0.075 4.384 4.460 -0.002 0.000 0.279 213 C C 2.450 177.373 174.990 -0.112 0.000 1.305 213 C CA 0.343 59.325 59.018 -0.060 0.000 1.757 213 C CB -0.498 27.273 27.740 0.052 0.000 1.962 213 C HN 0.335 nan 8.230 nan 0.000 0.499 214 E N 0.933 120.970 120.200 -0.272 0.000 2.072 214 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 214 E C 2.258 178.682 176.600 -0.292 0.000 0.985 214 E CA 0.950 57.166 56.400 -0.307 0.000 0.801 214 E CB -0.438 28.898 29.700 -0.606 0.000 0.750 214 E HN 0.646 nan 8.360 nan 0.000 0.452 215 R N 0.486 120.723 120.500 -0.438 0.000 2.080 215 R HA -0.083 4.256 4.340 -0.002 0.000 0.236 215 R C 2.676 178.865 176.300 -0.185 0.000 1.137 215 R CA 1.255 57.150 56.100 -0.342 0.000 0.943 215 R CB -0.619 29.434 30.300 -0.412 0.000 0.846 215 R HN 0.157 nan 8.270 nan 0.000 0.431 216 L N 0.408 121.533 121.223 -0.163 0.000 2.131 216 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 216 L C 2.408 179.236 176.870 -0.070 0.000 1.092 216 L CA 0.949 55.723 54.840 -0.110 0.000 0.759 216 L CB -0.354 41.631 42.059 -0.123 0.000 0.903 216 L HN 0.159 nan 8.230 nan 0.000 0.435 217 S N -0.092 115.578 115.700 -0.050 0.000 2.382 217 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 217 S C 1.448 176.035 174.600 -0.022 0.000 1.027 217 S CA 1.108 59.305 58.200 -0.005 0.000 0.991 217 S CB -0.235 62.978 63.200 0.020 0.000 0.823 217 S HN 0.486 nan 8.310 nan 0.000 0.469 218 N N 0.360 119.038 118.700 -0.037 0.000 2.276 218 N HA 0.163 4.901 4.740 -0.002 0.000 0.212 218 N C 0.924 176.426 175.510 -0.013 0.000 1.127 218 N CA 0.625 53.662 53.050 -0.021 0.000 0.834 218 N CB 0.826 39.311 38.487 -0.004 0.000 1.014 218 N HN 0.496 nan 8.380 nan 0.000 0.491 219 G N 1.177 109.965 108.800 -0.020 0.000 2.136 219 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.242 219 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.242 219 G C 0.028 174.928 174.900 -0.000 0.000 0.989 219 G CA 0.010 45.106 45.100 -0.007 0.000 0.682 219 G HN 0.224 nan 8.290 nan 0.000 0.522 220 M N -0.459 119.130 119.600 -0.018 0.000 2.537 220 M HA 0.533 5.011 4.480 -0.002 0.000 0.324 220 M C 0.483 176.790 176.300 0.011 0.000 1.187 220 M CA -1.087 54.215 55.300 0.003 0.000 0.993 220 M CB 1.311 33.894 32.600 -0.028 0.000 1.666 220 M HN 0.274 nan 8.290 nan 0.000 0.461 221 H N 1.454 120.501 119.070 -0.038 0.000 2.871 221 H HA 0.157 4.712 4.556 -0.001 0.000 0.355 221 H C -0.339 174.960 175.328 -0.048 0.000 1.092 221 H CA 0.727 56.755 56.048 -0.033 0.000 1.420 221 H CB 0.692 30.447 29.762 -0.010 0.000 1.400 221 H HN 0.435 nan 8.280 nan 0.000 0.604 222 R N 3.534 123.798 120.500 -0.392 0.000 2.697 222 R HA 0.011 4.349 4.340 -0.002 0.000 0.265 222 R C 0.304 176.605 176.300 0.003 0.000 1.009 222 R CA 0.245 56.211 56.100 -0.224 0.000 1.099 222 R CB 0.182 30.311 30.300 -0.286 0.000 0.965 222 R HN 0.651 nan 8.270 nan 0.000 0.428 223 M N 1.492 121.132 119.600 0.066 0.000 2.243 223 M HA 0.244 4.723 4.480 -0.002 0.000 0.341 223 M C -0.742 175.664 176.300 0.177 0.000 1.130 223 M CA 0.154 55.560 55.300 0.177 0.000 1.162 223 M CB 0.458 33.230 32.600 0.285 0.000 1.497 223 M HN 0.302 nan 8.290 nan 0.000 0.456 224 L N 3.771 125.111 121.223 0.194 0.000 2.375 224 L HA 0.523 4.861 4.340 -0.002 0.000 0.271 224 L C -1.913 175.070 176.870 0.189 0.000 1.107 224 L CA -2.145 52.797 54.840 0.170 0.000 0.806 224 L CB 0.672 42.819 42.059 0.147 0.000 1.146 224 L HN 0.569 nan 8.230 nan 0.000 0.447 225 P HA -0.079 nan 4.420 nan 0.000 0.271 225 P C -0.688 176.761 177.300 0.249 0.000 1.216 225 P CA -0.090 63.143 63.100 0.222 0.000 0.776 225 P CB 0.487 32.309 31.700 0.203 0.000 0.881 226 F N 4.525 124.579 119.950 0.173 0.000 2.652 226 F HA 0.098 4.624 4.527 -0.002 0.000 0.352 226 F C 1.069 176.879 175.800 0.017 0.000 1.259 226 F CA -0.349 57.727 58.000 0.128 0.000 1.249 226 F CB -0.587 38.524 39.000 0.185 0.000 1.628 226 F HN 0.204 nan 8.300 nan 0.000 0.654 227 N N 0.964 119.558 118.700 -0.176 0.000 2.236 227 N HA 0.017 4.756 4.740 -0.002 0.000 0.196 227 N C -0.388 174.878 175.510 -0.407 0.000 1.114 227 N CA -0.019 52.853 53.050 -0.296 0.000 0.859 227 N CB -0.240 38.276 38.487 0.049 0.000 0.982 227 N HN 0.351 nan 8.380 nan 0.000 0.493 228 N N 0.619 119.050 118.700 -0.449 0.000 2.444 228 N HA 0.157 4.896 4.740 -0.002 0.000 0.262 228 N C -0.634 174.642 175.510 -0.390 0.000 0.974 228 N CA -0.670 52.142 53.050 -0.397 0.000 0.933 228 N CB 0.347 38.669 38.487 -0.274 0.000 1.137 228 N HN -0.160 nan 8.380 nan 0.000 0.498 229 F N 0.760 120.474 119.950 -0.395 0.000 2.811 229 F HA 0.136 4.660 4.527 -0.006 0.000 0.301 229 F C 1.022 176.755 175.800 -0.112 0.000 1.151 229 F CA 0.008 57.872 58.000 -0.227 0.000 1.412 229 F CB -0.078 38.888 39.000 -0.057 0.000 1.113 229 F HN 0.504 nan 8.300 nan 0.000 0.579 230 D N -0.168 120.240 120.400 0.014 0.000 2.339 230 D HA -0.032 4.607 4.640 -0.002 0.000 0.217 230 D C 0.650 176.955 176.300 0.007 0.000 1.050 230 D CA 0.209 54.220 54.000 0.018 0.000 0.856 230 D CB 0.183 40.974 40.800 -0.014 0.000 0.922 230 D HN 0.215 nan 8.370 nan 0.000 0.518 231 E N 1.758 121.929 120.200 -0.048 0.000 2.373 231 E HA 0.173 4.522 4.350 -0.002 0.000 0.267 231 E C -2.420 174.251 176.600 0.118 0.000 1.032 231 E CA -1.809 54.587 56.400 -0.007 0.000 0.889 231 E CB 0.859 30.496 29.700 -0.106 0.000 0.984 231 E HN -0.111 nan 8.360 nan 0.000 0.425 232 P HA 0.002 nan 4.420 nan 0.000 0.268 232 P C -1.026 176.374 177.300 0.167 0.000 1.205 232 P CA -0.098 63.071 63.100 0.116 0.000 0.771 232 P CB 0.440 32.185 31.700 0.075 0.000 0.858 233 L N 2.307 123.616 121.223 0.144 0.000 2.350 233 L HA 0.457 4.796 4.340 -0.002 0.000 0.275 233 L C 0.926 177.850 176.870 0.090 0.000 1.099 233 L CA -0.134 54.775 54.840 0.114 0.000 0.808 233 L CB 0.137 42.199 42.059 0.005 0.000 1.149 233 L HN 0.383 nan 8.230 nan 0.000 0.442 234 A N 1.629 124.510 122.820 0.100 0.000 2.366 234 A HA 0.621 4.939 4.320 -0.002 0.000 0.249 234 A C 0.537 178.180 177.584 0.098 0.000 1.084 234 A CA 0.182 52.278 52.037 0.099 0.000 0.794 234 A CB -0.038 19.032 19.000 0.116 0.000 1.034 234 A HN 0.767 nan 8.150 nan 0.000 0.491 235 G N -1.593 107.270 108.800 0.105 0.000 2.522 235 G HA2 0.524 4.482 3.960 -0.002 0.000 0.304 235 G HA3 0.524 4.482 3.960 -0.002 0.000 0.304 235 G C -1.226 173.790 174.900 0.193 0.000 1.210 235 G CA -0.246 44.919 45.100 0.107 0.000 0.960 235 G HN 1.121 nan 8.290 nan 0.000 0.497 236 Y N -0.672 119.633 120.300 0.008 0.000 2.357 236 Y HA 0.514 5.062 4.550 -0.004 0.000 0.319 236 Y C -0.821 175.048 175.900 -0.051 0.000 1.225 236 Y CA -1.072 57.030 58.100 0.004 0.000 1.095 236 Y CB 1.093 39.562 38.460 0.014 0.000 1.302 236 Y HN 0.863 nan 8.280 nan 0.000 0.429 237 A N 8.350 130.714 122.820 -0.761 0.000 2.273 237 A HA 0.608 4.926 4.320 -0.002 0.000 0.315 237 A C -2.300 174.611 177.584 -1.122 0.000 1.256 237 A CA -1.558 50.024 52.037 -0.758 0.000 0.851 237 A CB 0.790 19.394 19.000 -0.660 0.000 1.172 237 A HN 0.571 nan 8.150 nan 0.000 0.508 238 P HA -0.078 nan 4.420 nan 0.000 0.224 238 P C -0.123 177.064 177.300 -0.189 0.000 1.157 238 P CA 0.817 63.664 63.100 -0.421 0.000 0.799 238 P CB -0.254 31.385 31.700 -0.102 0.000 0.809 239 H N -1.322 117.703 119.070 -0.076 0.000 2.692 239 H HA -0.110 4.444 4.556 -0.002 0.000 0.316 239 H C -0.382 174.979 175.328 0.055 0.000 1.176 239 H CA -0.264 55.776 56.048 -0.013 0.000 1.142 239 H CB -2.483 27.268 29.762 -0.019 0.000 1.475 239 H HN 0.223 nan 8.280 nan 0.000 0.423 240 L N 0.743 122.073 121.223 0.177 0.000 2.362 240 L HA 0.474 4.812 4.340 -0.002 0.000 0.275 240 L C 0.469 177.547 176.870 0.346 0.000 0.998 240 L CA -0.635 54.342 54.840 0.228 0.000 0.820 240 L CB 2.044 44.197 42.059 0.156 0.000 1.270 240 L HN 0.130 nan 8.230 nan 0.000 0.415 241 T N -0.726 114.014 114.554 0.310 0.000 2.944 241 T HA 0.320 4.669 4.350 -0.002 0.000 0.284 241 T C -0.840 174.063 174.700 0.338 0.000 1.010 241 T CA -0.446 61.841 62.100 0.310 0.000 1.025 241 T CB 1.435 70.444 68.868 0.234 0.000 1.079 241 T HN 0.397 nan 8.240 nan 0.000 0.516 242 H N 1.463 120.613 119.070 0.134 0.000 2.736 242 H HA 0.396 4.951 4.556 -0.002 0.000 0.271 242 H C 1.173 176.551 175.328 0.084 0.000 1.184 242 H CA -0.678 55.419 56.048 0.082 0.000 1.378 242 H CB 0.051 29.777 29.762 -0.059 0.000 1.428 242 H HN 0.385 nan 8.280 nan 0.000 0.500 243 V N 1.839 121.780 119.914 0.046 0.000 2.453 243 V HA -0.236 3.882 4.120 -0.002 0.000 0.252 243 V C 2.129 178.205 176.094 -0.029 0.000 1.068 243 V CA 1.960 64.272 62.300 0.020 0.000 1.070 243 V CB -1.139 30.745 31.823 0.103 0.000 0.664 243 V HN 0.676 nan 8.190 nan 0.000 0.461 244 A N 0.811 123.573 122.820 -0.097 0.000 2.194 244 A HA -0.092 4.226 4.320 -0.002 0.000 0.220 244 A C 2.241 179.841 177.584 0.026 0.000 1.162 244 A CA 2.441 54.450 52.037 -0.047 0.000 0.674 244 A CB -0.603 18.326 19.000 -0.117 0.000 0.789 244 A HN 1.235 nan 8.150 nan 0.000 0.470 245 S N -4.756 110.974 115.700 0.051 0.000 2.700 245 S HA 0.404 4.873 4.470 -0.002 0.000 0.272 245 S C 1.277 175.899 174.600 0.037 0.000 1.052 245 S CA 0.948 59.182 58.200 0.056 0.000 1.317 245 S CB -0.376 62.880 63.200 0.093 0.000 1.212 245 S HN 1.894 nan 8.310 nan 0.000 0.675 246 G N 2.008 110.832 108.800 0.039 0.000 2.212 246 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.267 246 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.267 246 G C 0.027 174.980 174.900 0.090 0.000 1.002 246 G CA 1.046 46.181 45.100 0.058 0.000 0.729 246 G HN 0.620 nan 8.290 nan 0.000 0.517 247 K N -0.973 119.459 120.400 0.053 0.000 2.127 247 K HA 0.688 5.007 4.320 -0.002 0.000 0.240 247 K C 0.167 176.750 176.600 -0.027 0.000 1.024 247 K CA -0.468 55.763 56.287 -0.094 0.000 0.918 247 K CB 0.570 32.953 32.500 -0.194 0.000 1.108 247 K HN 0.472 nan 8.250 nan 0.000 0.485 248 Y N -2.557 117.730 120.300 -0.020 0.000 2.609 248 Y HA 0.401 4.949 4.550 -0.003 0.000 0.342 248 Y C -1.086 174.760 175.900 -0.089 0.000 1.058 248 Y CA -1.647 56.463 58.100 0.017 0.000 1.055 248 Y CB 0.151 38.641 38.460 0.050 0.000 1.292 248 Y HN 0.336 nan 8.280 nan 0.000 0.476 249 Y N 1.023 121.385 120.300 0.103 0.000 2.442 249 Y HA 0.262 4.810 4.550 -0.003 0.000 0.330 249 Y C 0.737 176.688 175.900 0.085 0.000 1.129 249 Y CA 0.343 58.456 58.100 0.020 0.000 1.365 249 Y CB 0.740 39.214 38.460 0.024 0.000 1.233 249 Y HN 0.616 nan 8.280 nan 0.000 0.529 250 S N 6.617 122.339 115.700 0.037 0.000 2.531 250 S HA 0.133 4.601 4.470 -0.002 0.000 0.279 250 S C -2.095 172.433 174.600 -0.120 0.000 1.305 250 S CA -1.193 56.959 58.200 -0.080 0.000 1.058 250 S CB 0.196 62.995 63.200 -0.669 0.000 0.899 250 S HN 0.423 nan 8.310 nan 0.000 0.493 251 P HA 0.173 nan 4.420 nan 0.000 0.272 251 P C -0.778 176.455 177.300 -0.113 0.000 1.240 251 P CA -0.505 62.511 63.100 -0.140 0.000 0.791 251 P CB 0.614 32.207 31.700 -0.178 0.000 0.978 252 R N 2.035 122.504 120.500 -0.052 0.000 2.388 252 R HA 0.402 4.741 4.340 -0.002 0.000 0.314 252 R C -2.361 173.946 176.300 0.012 0.000 0.959 252 R CA -2.152 53.954 56.100 0.011 0.000 0.851 252 R CB 1.346 31.678 30.300 0.052 0.000 1.168 252 R HN 0.351 nan 8.270 nan 0.000 0.472 253 P HA 0.062 nan 4.420 nan 0.000 0.274 253 P C -0.905 176.415 177.300 0.034 0.000 1.256 253 P CA -0.253 62.855 63.100 0.014 0.000 0.795 253 P CB 0.708 32.412 31.700 0.006 0.000 1.038 254 D N -0.257 120.166 120.400 0.038 0.000 2.424 254 D HA 0.287 4.925 4.640 -0.002 0.000 0.244 254 D C 1.465 177.791 176.300 0.043 0.000 1.134 254 D CA 1.323 55.352 54.000 0.049 0.000 0.881 254 D CB 0.125 40.955 40.800 0.050 0.000 1.191 254 D HN 0.725 nan 8.370 nan 0.000 0.445 255 G N 1.369 110.199 108.800 0.050 0.000 2.163 255 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.213 255 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.213 255 G C 0.203 175.130 174.900 0.044 0.000 0.991 255 G CA -0.420 44.708 45.100 0.046 0.000 0.653 255 G HN 0.416 nan 8.290 nan 0.000 0.518 256 L N 0.101 121.350 121.223 0.045 0.000 2.399 256 L HA 0.638 4.977 4.340 -0.002 0.000 0.265 256 L C 0.744 177.642 176.870 0.046 0.000 1.089 256 L CA -0.628 54.236 54.840 0.040 0.000 0.802 256 L CB 1.116 43.198 42.059 0.038 0.000 1.180 256 L HN 0.009 nan 8.230 nan 0.000 0.454 257 K N 1.438 121.863 120.400 0.041 0.000 2.281 257 K HA 0.541 4.859 4.320 -0.002 0.000 0.242 257 K C -0.940 175.677 176.600 0.028 0.000 0.971 257 K CA -0.944 55.377 56.287 0.056 0.000 0.834 257 K CB 1.950 34.481 32.500 0.052 0.000 1.181 257 K HN 0.377 nan 8.250 nan 0.000 0.435 258 L N 2.581 123.827 121.223 0.037 0.000 2.490 258 L HA 0.099 4.438 4.340 -0.002 0.000 0.274 258 L C 0.481 177.337 176.870 -0.023 0.000 1.201 258 L CA 0.556 55.382 54.840 -0.023 0.000 0.869 258 L CB 0.103 42.144 42.059 -0.030 0.000 1.123 258 L HN 0.435 nan 8.230 nan 0.000 0.484 259 R N 1.469 121.937 120.500 -0.053 0.000 2.854 259 R HA 0.317 4.655 4.340 -0.002 0.000 0.271 259 R C -1.225 175.028 176.300 -0.078 0.000 0.994 259 R CA -1.170 54.899 56.100 -0.050 0.000 0.945 259 R CB 1.745 32.019 30.300 -0.043 0.000 1.194 259 R HN 0.507 nan 8.270 nan 0.000 0.476 260 D N 2.101 122.455 120.400 -0.076 0.000 2.443 260 D HA 0.107 4.745 4.640 -0.002 0.000 0.239 260 D C 0.271 176.506 176.300 -0.109 0.000 1.136 260 D CA 0.508 54.448 54.000 -0.101 0.000 0.879 260 D CB 0.701 41.447 40.800 -0.089 0.000 1.195 260 D HN 0.192 nan 8.370 nan 0.000 0.443 261 L N 0.470 121.612 121.223 -0.134 0.000 2.365 261 L HA 0.397 4.736 4.340 -0.002 0.000 0.267 261 L C 2.045 178.851 176.870 -0.107 0.000 1.033 261 L CA -0.977 53.797 54.840 -0.110 0.000 0.802 261 L CB 0.811 42.816 42.059 -0.090 0.000 1.267 261 L HN 0.438 nan 8.230 nan 0.000 0.457 262 G N -0.325 108.432 108.800 -0.071 0.000 2.450 262 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 262 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 262 G C 0.669 175.538 174.900 -0.052 0.000 1.130 262 G CA 1.049 46.118 45.100 -0.053 0.000 0.760 262 G HN 0.830 nan 8.290 nan 0.000 0.557 263 D N -1.137 119.232 120.400 -0.050 0.000 2.346 263 D HA 0.280 4.918 4.640 -0.002 0.000 0.206 263 D C 0.234 176.332 176.300 -0.337 0.000 1.001 263 D CA 0.014 53.973 54.000 -0.068 0.000 0.871 263 D CB 0.896 41.774 40.800 0.130 0.000 0.943 263 D HN 0.327 nan 8.370 nan 0.000 0.518 264 I N 0.172 120.470 120.570 -0.454 0.000 2.710 264 I HA 0.196 4.364 4.170 -0.002 0.000 0.290 264 I C -1.677 174.211 176.117 -0.382 0.000 1.318 264 I CA -0.699 60.206 61.300 -0.658 0.000 1.045 264 I CB 2.024 39.175 38.000 -1.414 0.000 1.307 264 I HN -0.253 nan 8.210 nan 0.000 0.424 265 E N 6.548 126.575 120.200 -0.288 0.000 2.231 265 E HA 0.337 4.685 4.350 -0.002 0.000 0.277 265 E C 0.613 177.122 176.600 -0.152 0.000 0.999 265 E CA -0.731 55.562 56.400 -0.178 0.000 0.827 265 E CB 1.421 31.049 29.700 -0.120 0.000 1.101 265 E HN 0.486 nan 8.360 nan 0.000 0.393 266 I N 1.580 122.095 120.570 -0.091 0.000 2.264 266 I HA -0.263 3.905 4.170 -0.002 0.000 0.248 266 I C 2.241 178.389 176.117 0.051 0.000 1.111 266 I CA 1.512 62.806 61.300 -0.010 0.000 1.382 266 I CB -1.549 36.466 38.000 0.026 0.000 1.060 266 I HN 0.459 nan 8.210 nan 0.000 0.418 267 S N 0.103 115.806 115.700 0.005 0.000 2.481 267 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 267 S C 1.648 176.245 174.600 -0.006 0.000 0.996 267 S CA 0.524 58.728 58.200 0.006 0.000 0.942 267 S CB -0.433 62.755 63.200 -0.019 0.000 0.768 267 S HN 0.529 nan 8.310 nan 0.000 0.520 268 E N 1.158 121.336 120.200 -0.036 0.000 2.150 268 E HA -0.006 4.342 4.350 -0.002 0.000 0.193 268 E C 1.961 178.566 176.600 0.008 0.000 0.985 268 E CA 1.205 57.578 56.400 -0.045 0.000 0.814 268 E CB -0.320 29.315 29.700 -0.109 0.000 0.752 268 E HN 0.586 nan 8.360 nan 0.000 0.466 269 M N 0.256 119.895 119.600 0.064 0.000 2.175 269 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 269 M C 2.363 178.850 176.300 0.313 0.000 1.063 269 M CA 0.973 56.408 55.300 0.225 0.000 1.119 269 M CB -0.054 32.713 32.600 0.278 0.000 1.377 269 M HN -0.011 nan 8.290 nan 0.000 0.415 270 V N 0.412 120.453 119.914 0.212 0.000 2.343 270 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 270 V C 2.347 178.440 176.094 -0.001 0.000 1.051 270 V CA 1.811 64.119 62.300 0.014 0.000 1.036 270 V CB -0.706 31.072 31.823 -0.075 0.000 0.654 270 V HN 0.432 nan 8.190 nan 0.000 0.451 271 R N -0.648 119.847 120.500 -0.007 0.000 2.091 271 R HA -0.194 4.144 4.340 -0.002 0.000 0.238 271 R C 2.334 178.596 176.300 -0.063 0.000 1.136 271 R CA 1.915 57.985 56.100 -0.051 0.000 0.959 271 R CB -0.444 29.812 30.300 -0.072 0.000 0.856 271 R HN 0.455 nan 8.270 nan 0.000 0.437 272 M N -0.287 119.310 119.600 -0.005 0.000 2.080 272 M HA -0.202 4.276 4.480 -0.002 0.000 0.260 272 M C 2.522 178.855 176.300 0.054 0.000 1.068 272 M CA 1.668 56.978 55.300 0.017 0.000 1.109 272 M CB -0.374 32.293 32.600 0.111 0.000 1.342 272 M HN 0.098 nan 8.290 nan 0.000 0.405 273 R N 0.517 121.084 120.500 0.112 0.000 2.083 273 R HA -0.171 4.167 4.340 -0.002 0.000 0.237 273 R C 1.955 178.268 176.300 0.022 0.000 1.137 273 R CA 1.594 57.759 56.100 0.109 0.000 0.951 273 R CB -0.125 30.294 30.300 0.198 0.000 0.851 273 R HN 0.315 nan 8.270 nan 0.000 0.434 274 E N 0.569 120.763 120.200 -0.009 0.000 2.077 274 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 274 E C 2.152 178.739 176.600 -0.021 0.000 0.989 274 E CA 1.282 57.668 56.400 -0.024 0.000 0.800 274 E CB -0.191 29.485 29.700 -0.040 0.000 0.746 274 E HN 0.431 nan 8.360 nan 0.000 0.452 275 R N 0.246 120.714 120.500 -0.053 0.000 2.092 275 R HA 0.002 4.340 4.340 -0.002 0.000 0.231 275 R C 2.593 178.968 176.300 0.126 0.000 1.119 275 R CA 0.945 57.016 56.100 -0.050 0.000 0.970 275 R CB -0.325 29.734 30.300 -0.401 0.000 0.864 275 R HN 0.167 nan 8.270 nan 0.000 0.440 276 I N 0.764 121.395 120.570 0.101 0.000 2.226 276 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 276 I C 2.130 178.184 176.117 -0.104 0.000 1.100 276 I CA 1.282 62.581 61.300 -0.002 0.000 1.374 276 I CB -0.219 37.719 38.000 -0.103 0.000 1.057 276 I HN 0.130 nan 8.210 nan 0.000 0.413 277 L N 0.134 121.296 121.223 -0.102 0.000 2.141 277 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 277 L C 2.049 178.821 176.870 -0.164 0.000 1.094 277 L CA 1.311 56.047 54.840 -0.175 0.000 0.763 277 L CB -0.611 41.402 42.059 -0.078 0.000 0.908 277 L HN 0.239 nan 8.230 nan 0.000 0.437 278 D N -0.404 119.975 120.400 -0.037 0.000 2.106 278 D HA -0.190 4.449 4.640 -0.002 0.000 0.191 278 D C 2.294 178.546 176.300 -0.081 0.000 0.997 278 D CA 1.696 55.694 54.000 -0.004 0.000 0.834 278 D CB 0.132 40.950 40.800 0.031 0.000 0.956 278 D HN 0.092 nan 8.370 nan 0.000 0.448 279 S N -0.602 115.047 115.700 -0.083 0.000 2.383 279 S HA -0.093 4.376 4.470 -0.002 0.000 0.227 279 S C 2.096 176.564 174.600 -0.221 0.000 1.026 279 S CA 0.434 58.524 58.200 -0.184 0.000 0.981 279 S CB -0.197 62.963 63.200 -0.066 0.000 0.818 279 S HN 0.282 nan 8.310 nan 0.000 0.472 280 I N 1.008 121.438 120.570 -0.234 0.000 2.163 280 I HA -0.268 3.900 4.170 -0.002 0.000 0.243 280 I C 2.166 178.178 176.117 -0.174 0.000 1.085 280 I CA 1.631 62.797 61.300 -0.223 0.000 1.347 280 I CB -0.436 37.358 38.000 -0.343 0.000 1.044 280 I HN 0.401 nan 8.210 nan 0.000 0.408 281 H N -0.118 118.912 119.070 -0.067 0.000 2.462 281 H HA -0.013 4.542 4.556 -0.003 0.000 0.292 281 H C 2.190 177.465 175.328 -0.089 0.000 1.049 281 H CA 0.613 56.623 56.048 -0.063 0.000 1.334 281 H CB 0.184 29.912 29.762 -0.056 0.000 1.404 281 H HN 0.271 nan 8.280 nan 0.000 0.544 282 L N -0.995 120.184 121.223 -0.073 0.000 2.240 282 L HA 0.066 4.405 4.340 -0.002 0.000 0.211 282 L C 1.704 178.482 176.870 -0.153 0.000 1.106 282 L CA 0.804 55.524 54.840 -0.200 0.000 0.793 282 L CB 0.168 41.861 42.059 -0.611 0.000 0.927 282 L HN 0.571 nan 8.230 nan 0.000 0.446 283 G N -0.755 107.968 108.800 -0.129 0.000 2.144 283 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.218 283 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.218 283 G C -0.106 174.848 174.900 0.089 0.000 0.988 283 G CA 0.069 45.186 45.100 0.030 0.000 0.659 283 G HN 0.406 nan 8.290 nan 0.000 0.522 284 Y N -1.810 118.488 120.300 -0.003 0.000 2.581 284 Y HA 0.756 5.305 4.550 -0.002 0.000 0.337 284 Y C -0.155 175.723 175.900 -0.037 0.000 1.108 284 Y CA -1.406 56.684 58.100 -0.018 0.000 1.033 284 Y CB 0.876 39.326 38.460 -0.016 0.000 1.318 284 Y HN 0.807 nan 8.280 nan 0.000 0.459 285 V N 0.063 120.079 119.914 0.170 0.000 3.096 285 V HA 0.695 4.813 4.120 -0.002 0.000 0.319 285 V C -0.455 175.809 176.094 0.282 0.000 1.103 285 V CA -1.326 61.075 62.300 0.168 0.000 1.016 285 V CB 2.017 33.832 31.823 -0.014 0.000 1.090 285 V HN 0.812 nan 8.190 nan 0.000 0.449 286 I N 2.104 122.870 120.570 0.326 0.000 2.339 286 I HA 0.428 4.596 4.170 -0.002 0.000 0.290 286 I C 0.522 176.743 176.117 0.172 0.000 0.994 286 I CA -0.039 61.368 61.300 0.179 0.000 1.191 286 I CB 1.743 39.726 38.000 -0.028 0.000 1.343 286 I HN 0.824 nan 8.210 nan 0.000 0.458 287 S N 4.333 120.112 115.700 0.131 0.000 2.641 287 S HA 0.177 4.645 4.470 -0.002 0.000 0.261 287 S C 1.078 175.711 174.600 0.055 0.000 1.257 287 S CA -0.787 57.474 58.200 0.102 0.000 0.983 287 S CB 0.795 64.037 63.200 0.071 0.000 0.990 287 S HN 0.609 nan 8.310 nan 0.000 0.572 288 E N 1.379 121.609 120.200 0.050 0.000 2.110 288 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 288 E C 1.114 177.720 176.600 0.010 0.000 0.988 288 E CA 1.259 57.676 56.400 0.029 0.000 0.804 288 E CB -0.272 29.446 29.700 0.030 0.000 0.745 288 E HN 0.737 nan 8.360 nan 0.000 0.458 289 D N -0.241 120.167 120.400 0.012 0.000 2.352 289 D HA -0.039 4.600 4.640 -0.002 0.000 0.232 289 D C 1.226 177.524 176.300 -0.004 0.000 1.055 289 D CA 0.829 54.831 54.000 0.002 0.000 0.891 289 D CB 0.190 40.991 40.800 0.003 0.000 0.897 289 D HN 0.271 nan 8.370 nan 0.000 0.529 290 G N 0.645 109.445 108.800 0.000 0.000 2.179 290 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 290 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 290 G C 0.402 175.328 174.900 0.044 0.000 0.977 290 G CA 0.511 45.615 45.100 0.006 0.000 0.641 290 G HN 0.729 nan 8.290 nan 0.000 0.533 291 S N -0.430 115.294 115.700 0.040 0.000 2.617 291 S HA 0.608 5.077 4.470 -0.002 0.000 0.269 291 S C -0.037 174.669 174.600 0.176 0.000 1.292 291 S CA -0.612 57.606 58.200 0.030 0.000 1.010 291 S CB 1.034 64.231 63.200 -0.005 0.000 0.944 291 S HN 0.440 nan 8.310 nan 0.000 0.536 292 H N 0.638 119.662 119.070 -0.078 0.000 2.489 292 H HA 0.400 4.955 4.556 -0.002 0.000 0.322 292 H C -0.059 175.266 175.328 -0.005 0.000 1.091 292 H CA -0.641 55.357 56.048 -0.083 0.000 1.291 292 H CB 1.032 30.537 29.762 -0.428 0.000 1.436 292 H HN 0.529 nan 8.280 nan 0.000 0.480 293 K N 3.063 123.571 120.400 0.179 0.000 2.358 293 K HA 0.202 4.521 4.320 -0.002 0.000 0.260 293 K C -0.855 175.831 176.600 0.143 0.000 0.956 293 K CA -0.634 55.724 56.287 0.118 0.000 0.834 293 K CB 1.155 33.704 32.500 0.081 0.000 1.102 293 K HN 0.524 nan 8.250 nan 0.000 0.431 294 T N 4.506 119.135 114.554 0.125 0.000 2.884 294 T HA 0.165 4.514 4.350 -0.002 0.000 0.298 294 T C 0.532 175.291 174.700 0.099 0.000 0.998 294 T CA -0.320 61.865 62.100 0.142 0.000 1.124 294 T CB 0.387 69.330 68.868 0.124 0.000 0.931 294 T HN 0.465 nan 8.240 nan 0.000 0.531 295 L N 5.390 126.665 121.223 0.086 0.000 2.415 295 L HA 0.156 4.494 4.340 -0.002 0.000 0.269 295 L C 1.118 178.069 176.870 0.134 0.000 1.244 295 L CA -0.688 54.177 54.840 0.041 0.000 1.113 295 L CB -0.559 41.474 42.059 -0.042 0.000 1.352 295 L HN 0.725 nan 8.230 nan 0.000 0.433 296 D N 1.158 121.638 120.400 0.134 0.000 2.384 296 D HA -0.025 4.614 4.640 -0.002 0.000 0.244 296 D C 0.686 177.075 176.300 0.148 0.000 1.251 296 D CA -0.431 53.652 54.000 0.139 0.000 0.961 296 D CB 1.027 41.912 40.800 0.141 0.000 1.116 296 D HN 0.348 nan 8.370 nan 0.000 0.484 297 E N -0.870 119.387 120.200 0.095 0.000 2.110 297 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 297 E C 1.782 178.394 176.600 0.020 0.000 0.988 297 E CA 0.599 57.037 56.400 0.064 0.000 0.804 297 E CB -0.073 29.637 29.700 0.017 0.000 0.745 297 E HN 0.305 nan 8.360 nan 0.000 0.458 298 L N -0.202 120.984 121.223 -0.061 0.000 2.131 298 L HA -0.076 4.263 4.340 -0.002 0.000 0.206 298 L C 1.307 177.918 176.870 -0.431 0.000 1.087 298 L CA 1.954 56.636 54.840 -0.263 0.000 0.767 298 L CB -0.003 41.839 42.059 -0.362 0.000 0.917 298 L HN 0.070 nan 8.230 nan 0.000 0.441 299 H N -2.717 116.373 119.070 0.033 0.000 2.986 299 H HA 0.332 4.887 4.556 -0.003 0.000 0.267 299 H C 1.930 177.245 175.328 -0.023 0.000 1.072 299 H CA 0.431 56.485 56.048 0.009 0.000 1.202 299 H CB 0.080 29.846 29.762 0.006 0.000 1.535 299 H HN 0.246 nan 8.280 nan 0.000 0.522 300 G N 0.259 109.090 108.800 0.052 0.000 2.418 300 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 300 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 300 G C 1.565 176.274 174.900 -0.318 0.000 1.158 300 G CA 1.612 46.619 45.100 -0.155 0.000 0.771 300 G HN 0.322 nan 8.290 nan 0.000 0.545 301 T N 0.440 114.920 114.554 -0.124 0.000 2.821 301 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 301 T C 1.989 176.689 174.700 0.001 0.000 1.046 301 T CA 1.475 63.530 62.100 -0.075 0.000 1.139 301 T CB -0.244 68.613 68.868 -0.019 0.000 0.871 301 T HN 0.329 nan 8.240 nan 0.000 0.454 302 D N 1.037 121.450 120.400 0.022 0.000 2.097 302 D HA -0.047 4.591 4.640 -0.002 0.000 0.195 302 D C 1.968 178.302 176.300 0.057 0.000 0.989 302 D CA 0.872 54.910 54.000 0.063 0.000 0.827 302 D CB -0.364 40.485 40.800 0.081 0.000 0.966 302 D HN 0.339 nan 8.370 nan 0.000 0.456 303 I N -0.219 120.358 120.570 0.012 0.000 2.208 303 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 303 I C 2.229 178.302 176.117 -0.074 0.000 1.097 303 I CA 0.531 61.812 61.300 -0.032 0.000 1.363 303 I CB -0.149 37.813 38.000 -0.063 0.000 1.051 303 I HN 0.137 nan 8.210 nan 0.000 0.413 304 L N 0.666 121.827 121.223 -0.102 0.000 2.109 304 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 304 L C 2.390 179.333 176.870 0.123 0.000 1.086 304 L CA 1.937 56.707 54.840 -0.116 0.000 0.760 304 L CB -1.144 40.789 42.059 -0.209 0.000 0.910 304 L HN 0.196 nan 8.230 nan 0.000 0.437 305 G N -1.420 107.590 108.800 0.351 0.000 2.408 305 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.217 305 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.217 305 G C 1.626 176.615 174.900 0.149 0.000 1.150 305 G CA 0.691 46.086 45.100 0.492 0.000 0.776 305 G HN 0.536 nan 8.290 nan 0.000 0.542 306 A N 0.832 123.697 122.820 0.074 0.000 1.933 306 A HA 0.080 4.399 4.320 -0.002 0.000 0.218 306 A C 2.329 179.895 177.584 -0.029 0.000 1.175 306 A CA 1.817 53.863 52.037 0.015 0.000 0.628 306 A CB -0.323 18.701 19.000 0.040 0.000 0.814 306 A HN 0.755 nan 8.150 nan 0.000 0.444 307 L N -3.067 118.120 121.223 -0.061 0.000 2.446 307 L HA 0.216 4.555 4.340 -0.002 0.000 0.219 307 L C 1.781 178.595 176.870 -0.092 0.000 1.116 307 L CA 0.950 55.736 54.840 -0.090 0.000 0.844 307 L CB -0.690 41.244 42.059 -0.209 0.000 0.970 307 L HN -0.030 nan 8.230 nan 0.000 0.457 308 V N 0.285 120.143 119.914 -0.094 0.000 2.379 308 V HA -0.132 3.986 4.120 -0.002 0.000 0.243 308 V C 2.717 178.790 176.094 -0.034 0.000 1.035 308 V CA 1.695 63.954 62.300 -0.068 0.000 1.035 308 V CB -0.313 31.451 31.823 -0.098 0.000 0.673 308 V HN 0.615 nan 8.190 nan 0.000 0.457 309 E N 1.205 121.270 120.200 -0.225 0.000 2.070 309 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 309 E C 1.289 177.882 176.600 -0.011 0.000 1.004 309 E CA 1.406 57.570 56.400 -0.393 0.000 0.805 309 E CB -0.031 29.142 29.700 -0.878 0.000 0.744 309 E HN 0.709 nan 8.360 nan 0.000 0.451 310 S N -0.262 115.419 115.700 -0.031 0.000 2.672 310 S HA 0.402 4.870 4.470 -0.002 0.000 0.276 310 S C 0.009 174.600 174.600 -0.014 0.000 1.207 310 S CA -0.467 57.691 58.200 -0.070 0.000 1.002 310 S CB 1.734 64.872 63.200 -0.103 0.000 0.998 310 S HN 0.286 nan 8.310 nan 0.000 0.542 311 S N -0.029 115.684 115.700 0.023 0.000 2.739 311 S HA 0.400 4.869 4.470 -0.002 0.000 0.306 311 S C 0.518 175.221 174.600 0.172 0.000 1.115 311 S CA -0.732 57.539 58.200 0.119 0.000 0.985 311 S CB 0.130 63.409 63.200 0.133 0.000 1.133 311 S HN 0.774 nan 8.310 nan 0.000 0.541 312 Y N 1.075 121.452 120.300 0.130 0.000 2.181 312 Y HA -0.163 4.386 4.550 -0.002 0.000 0.284 312 Y C 1.923 177.897 175.900 0.124 0.000 1.179 312 Y CA 2.297 60.472 58.100 0.125 0.000 1.179 312 Y CB -0.315 38.214 38.460 0.114 0.000 0.973 312 Y HN 0.833 nan 8.280 nan 0.000 0.519 313 E N -0.228 120.058 120.200 0.144 0.000 2.494 313 E HA -0.007 4.341 4.350 -0.002 0.000 0.193 313 E C 0.591 177.206 176.600 0.025 0.000 1.074 313 E CA 0.178 56.626 56.400 0.080 0.000 0.867 313 E CB 0.005 29.808 29.700 0.171 0.000 0.924 313 E HN 0.155 nan 8.360 nan 0.000 0.502 314 S N 0.718 116.430 115.700 0.020 0.000 2.593 314 S HA -0.067 4.402 4.470 -0.002 0.000 0.300 314 S C 1.508 176.131 174.600 0.038 0.000 1.267 314 S CA -0.199 58.018 58.200 0.029 0.000 1.065 314 S CB 0.837 64.070 63.200 0.054 0.000 0.807 314 S HN 0.252 nan 8.310 nan 0.000 0.499 315 V N 2.130 122.076 119.914 0.053 0.000 2.913 315 V HA 0.161 4.280 4.120 -0.002 0.000 0.260 315 V C 0.805 176.983 176.094 0.140 0.000 1.098 315 V CA 1.432 63.779 62.300 0.077 0.000 1.121 315 V CB -0.876 30.993 31.823 0.077 0.000 0.714 315 V HN 0.830 nan 8.190 nan 0.000 0.487 316 N N -0.726 118.109 118.700 0.225 0.000 2.969 316 N HA 0.128 4.867 4.740 -0.002 0.000 0.230 316 N C 0.199 175.880 175.510 0.284 0.000 1.397 316 N CA -0.125 53.072 53.050 0.245 0.000 0.762 316 N CB 0.254 38.910 38.487 0.282 0.000 1.495 316 N HN 0.518 nan 8.380 nan 0.000 0.583 317 H N 0.897 120.036 119.070 0.115 0.000 2.423 317 H HA -0.024 4.530 4.556 -0.002 0.000 0.297 317 H C 1.406 176.800 175.328 0.109 0.000 1.075 317 H CA 2.027 58.138 56.048 0.105 0.000 1.342 317 H CB 0.681 30.470 29.762 0.045 0.000 1.395 317 H HN 0.498 nan 8.280 nan 0.000 0.530 318 E N -0.408 119.985 120.200 0.321 0.000 2.106 318 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 318 E C 1.690 178.392 176.600 0.170 0.000 0.984 318 E CA 1.350 57.893 56.400 0.238 0.000 0.806 318 E CB -0.380 29.411 29.700 0.151 0.000 0.750 318 E HN 0.615 nan 8.360 nan 0.000 0.458 319 Y N -0.992 119.280 120.300 -0.047 0.000 2.230 319 Y HA -0.040 4.510 4.550 -0.001 0.000 0.294 319 Y C 1.411 177.147 175.900 -0.275 0.000 1.120 319 Y CA 1.504 59.468 58.100 -0.226 0.000 1.129 319 Y CB -0.303 37.904 38.460 -0.422 0.000 1.040 319 Y HN 0.067 nan 8.280 nan 0.000 0.519 320 Y N 0.091 120.405 120.300 0.023 0.000 2.517 320 Y HA 0.292 4.840 4.550 -0.003 0.000 0.281 320 Y C 1.714 177.555 175.900 -0.099 0.000 1.125 320 Y CA 0.555 58.598 58.100 -0.096 0.000 1.283 320 Y CB -0.298 38.143 38.460 -0.032 0.000 1.042 320 Y HN 0.303 nan 8.280 nan 0.000 0.547 321 G N 0.953 109.746 108.800 -0.012 0.000 2.496 321 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.243 321 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.243 321 G C -0.169 174.611 174.900 -0.200 0.000 1.176 321 G CA 0.130 45.191 45.100 -0.065 0.000 0.940 321 G HN 0.341 nan 8.290 nan 0.000 0.573 322 N N -0.741 117.979 118.700 0.033 0.000 2.581 322 N HA 0.259 4.998 4.740 -0.002 0.000 0.274 322 N C 0.942 176.561 175.510 0.182 0.000 1.629 322 N CA 0.639 53.680 53.050 -0.016 0.000 0.884 322 N CB 0.179 38.565 38.487 -0.169 0.000 1.423 322 N HN 0.786 nan 8.380 nan 0.000 0.507 323 L N 0.941 122.306 121.223 0.236 0.000 1.994 323 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 323 L C 2.307 179.463 176.870 0.477 0.000 1.071 323 L CA 2.072 57.133 54.840 0.369 0.000 0.745 323 L CB -0.759 41.488 42.059 0.313 0.000 0.892 323 L HN 0.574 nan 8.230 nan 0.000 0.431 324 H N -0.704 118.565 119.070 0.331 0.000 2.319 324 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 324 H C 1.763 177.388 175.328 0.495 0.000 1.092 324 H CA 2.055 58.392 56.048 0.480 0.000 1.302 324 H CB 0.033 29.995 29.762 0.334 0.000 1.373 324 H HN 0.404 nan 8.280 nan 0.000 0.497 325 N N 0.366 119.140 118.700 0.123 0.000 2.171 325 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 325 N C 1.952 177.407 175.510 -0.092 0.000 1.021 325 N CA 1.092 54.126 53.050 -0.026 0.000 0.854 325 N CB -0.853 37.635 38.487 0.002 0.000 0.994 325 N HN 0.470 nan 8.380 nan 0.000 0.426 326 W N 1.248 122.533 121.300 -0.025 0.000 2.392 326 W HA -0.036 4.623 4.660 -0.000 0.000 0.279 326 W C 2.342 178.687 176.519 -0.290 0.000 1.225 326 W CA 0.649 57.924 57.345 -0.117 0.000 1.233 326 W CB -0.446 28.974 29.460 -0.067 0.000 1.122 326 W HN 0.117 nan 8.180 nan 0.000 0.561 327 G N -0.236 108.453 108.800 -0.184 0.000 2.459 327 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 327 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 327 G C 1.189 175.450 174.900 -1.066 0.000 1.183 327 G CA 1.314 45.767 45.100 -1.077 0.000 0.776 327 G HN 0.322 nan 8.290 nan 0.000 0.552 328 H N 0.024 118.587 119.070 -0.845 0.000 2.319 328 H HA -0.101 4.455 4.556 -0.001 0.000 0.297 328 H C 2.867 177.964 175.328 -0.385 0.000 1.097 328 H CA 1.643 57.273 56.048 -0.697 0.000 1.285 328 H CB -0.352 28.782 29.762 -1.047 0.000 1.368 328 H HN 0.218 nan 8.280 nan 0.000 0.495 329 V N 0.937 120.807 119.914 -0.073 0.000 2.295 329 V HA -0.244 3.874 4.120 -0.002 0.000 0.246 329 V C 2.841 178.920 176.094 -0.024 0.000 1.049 329 V CA 2.303 64.631 62.300 0.047 0.000 1.024 329 V CB -0.917 31.049 31.823 0.238 0.000 0.648 329 V HN 0.637 nan 8.190 nan 0.000 0.447 330 T N -2.353 112.134 114.554 -0.112 0.000 2.867 330 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 330 T C 1.804 176.366 174.700 -0.231 0.000 1.057 330 T CA 1.461 63.458 62.100 -0.171 0.000 1.136 330 T CB -0.323 68.405 68.868 -0.233 0.000 0.874 330 T HN 0.336 nan 8.240 nan 0.000 0.466 331 M N 1.023 120.415 119.600 -0.348 0.000 2.200 331 M HA 0.217 4.695 4.480 -0.002 0.000 0.265 331 M C 2.868 179.079 176.300 -0.149 0.000 1.066 331 M CA 1.360 56.459 55.300 -0.334 0.000 1.127 331 M CB -0.347 31.931 32.600 -0.535 0.000 1.379 331 M HN 0.454 nan 8.290 nan 0.000 0.420 332 A N 0.256 123.021 122.820 -0.092 0.000 2.014 332 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 332 A C 1.916 179.577 177.584 0.129 0.000 1.163 332 A CA 1.148 53.213 52.037 0.046 0.000 0.652 332 A CB -0.346 18.696 19.000 0.071 0.000 0.808 332 A HN 0.440 nan 8.150 nan 0.000 0.449 333 R N -0.894 119.610 120.500 0.006 0.000 2.468 333 R HA 0.364 4.703 4.340 -0.002 0.000 0.280 333 R C 1.309 177.459 176.300 -0.250 0.000 0.963 333 R CA -0.106 55.919 56.100 -0.125 0.000 1.083 333 R CB -0.122 30.116 30.300 -0.103 0.000 1.200 333 R HN 0.579 nan 8.270 nan 0.000 0.541 334 I N 2.098 122.612 120.570 -0.092 0.000 2.454 334 I HA -0.283 3.886 4.170 -0.002 0.000 0.254 334 I C 2.076 178.159 176.117 -0.057 0.000 1.156 334 I CA 1.407 62.665 61.300 -0.069 0.000 1.433 334 I CB 0.026 38.008 38.000 -0.030 0.000 1.082 334 I HN 0.347 nan 8.210 nan 0.000 0.432 335 H N -0.974 118.106 119.070 0.017 0.000 2.529 335 H HA 0.024 4.578 4.556 -0.003 0.000 0.277 335 H C 0.073 175.465 175.328 0.107 0.000 0.999 335 H CA 0.651 56.724 56.048 0.041 0.000 1.256 335 H CB -0.284 29.497 29.762 0.031 0.000 1.402 335 H HN 0.308 nan 8.280 nan 0.000 0.566 336 D N 0.797 120.914 120.400 -0.471 0.000 3.118 336 D HA 0.142 4.780 4.640 -0.002 0.000 0.286 336 D C -1.851 174.325 176.300 -0.207 0.000 1.255 336 D CA -1.639 52.258 54.000 -0.171 0.000 0.748 336 D CB 0.731 41.464 40.800 -0.113 0.000 1.332 336 D HN 0.008 nan 8.370 nan 0.000 0.575 337 P HA -0.081 nan 4.420 nan 0.000 0.218 337 P C 0.527 177.751 177.300 -0.126 0.000 1.148 337 P CA 1.137 64.156 63.100 -0.135 0.000 0.822 337 P CB 0.284 31.925 31.700 -0.099 0.000 0.784 338 D N -2.508 117.805 120.400 -0.144 0.000 2.462 338 D HA 0.213 4.851 4.640 -0.002 0.000 0.221 338 D C 1.333 177.520 176.300 -0.189 0.000 1.173 338 D CA -0.036 53.875 54.000 -0.148 0.000 0.831 338 D CB -0.507 40.206 40.800 -0.144 0.000 1.001 338 D HN 0.214 nan 8.370 nan 0.000 0.499 339 G N 2.055 110.729 108.800 -0.210 0.000 2.205 339 G HA2 -0.472 3.486 3.960 -0.002 0.000 0.261 339 G HA3 -0.472 3.486 3.960 -0.002 0.000 0.261 339 G C 1.323 175.951 174.900 -0.453 0.000 0.980 339 G CA 0.537 45.485 45.100 -0.253 0.000 0.632 339 G HN 0.596 nan 8.290 nan 0.000 0.533 340 R N -0.561 119.639 120.500 -0.500 0.000 2.200 340 R HA 0.101 4.440 4.340 -0.002 0.000 0.234 340 R C 1.778 177.666 176.300 -0.685 0.000 1.127 340 R CA 1.946 57.664 56.100 -0.637 0.000 0.989 340 R CB -0.436 29.454 30.300 -0.684 0.000 0.869 340 R HN 0.397 nan 8.270 nan 0.000 0.459 341 F N 0.513 120.324 119.950 -0.232 0.000 2.727 341 F HA 0.218 4.742 4.527 -0.005 0.000 0.302 341 F C 0.217 176.006 175.800 -0.018 0.000 1.097 341 F CA -0.245 57.711 58.000 -0.073 0.000 1.330 341 F CB -0.183 38.814 39.000 -0.006 0.000 1.084 341 F HN 0.073 nan 8.300 nan 0.000 0.578 342 H N 0.215 119.349 119.070 0.106 0.000 2.713 342 H HA -0.154 4.402 4.556 -0.001 0.000 0.311 342 H C -0.160 175.205 175.328 0.063 0.000 1.175 342 H CA 0.583 56.666 56.048 0.059 0.000 1.143 342 H CB -1.492 28.295 29.762 0.040 0.000 1.434 342 H HN 0.282 nan 8.280 nan 0.000 0.418 343 E N 1.326 121.615 120.200 0.148 0.000 2.204 343 E HA 0.216 4.565 4.350 -0.002 0.000 0.276 343 E C 0.842 177.496 176.600 0.089 0.000 0.974 343 E CA -0.648 55.825 56.400 0.123 0.000 0.815 343 E CB 1.360 31.216 29.700 0.261 0.000 1.119 343 E HN 0.192 nan 8.360 nan 0.000 0.393 344 E N 2.163 122.328 120.200 -0.057 0.000 2.408 344 E HA 0.179 4.528 4.350 -0.002 0.000 0.259 344 E C -2.088 174.540 176.600 0.046 0.000 1.110 344 E CA -1.803 54.542 56.400 -0.092 0.000 0.929 344 E CB -0.330 29.191 29.700 -0.298 0.000 0.971 344 E HN 0.182 nan 8.360 nan 0.000 0.438 345 P HA 0.090 nan 4.420 nan 0.000 0.272 345 P C 0.126 177.508 177.300 0.138 0.000 1.240 345 P CA -0.162 63.039 63.100 0.169 0.000 0.791 345 P CB 0.483 32.232 31.700 0.083 0.000 0.978 346 G N -0.362 108.551 108.800 0.189 0.000 2.563 346 G HA2 0.281 4.240 3.960 -0.002 0.000 0.283 346 G HA3 0.281 4.240 3.960 -0.002 0.000 0.283 346 G C 1.102 176.180 174.900 0.298 0.000 1.309 346 G CA -0.338 44.874 45.100 0.186 0.000 1.022 346 G HN 0.393 nan 8.290 nan 0.000 0.501 347 V N -2.075 117.966 119.914 0.211 0.000 2.867 347 V HA -0.089 4.030 4.120 -0.002 0.000 0.260 347 V C 2.314 178.479 176.094 0.119 0.000 1.099 347 V CA 1.214 63.544 62.300 0.050 0.000 1.122 347 V CB -0.679 31.084 31.823 -0.099 0.000 0.708 347 V HN 0.484 nan 8.190 nan 0.000 0.490 348 M N 2.050 121.732 119.600 0.137 0.000 2.549 348 M HA -0.038 4.441 4.480 -0.002 0.000 0.260 348 M C 2.293 178.763 176.300 0.283 0.000 1.076 348 M CA 1.705 57.109 55.300 0.174 0.000 1.090 348 M CB -0.968 31.631 32.600 -0.001 0.000 1.418 348 M HN 0.815 nan 8.290 nan 0.000 0.486 349 S N -1.084 114.779 115.700 0.272 0.000 2.481 349 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 349 S C 0.597 175.436 174.600 0.398 0.000 0.996 349 S CA 0.258 58.644 58.200 0.309 0.000 0.942 349 S CB -0.030 63.270 63.200 0.166 0.000 0.768 349 S HN 0.407 nan 8.310 nan 0.000 0.520 350 D N 1.160 121.808 120.400 0.413 0.000 2.629 350 D HA 0.288 4.927 4.640 -0.002 0.000 0.250 350 D C 1.036 177.577 176.300 0.402 0.000 1.126 350 D CA -0.111 54.091 54.000 0.337 0.000 0.852 350 D CB 2.172 43.169 40.800 0.328 0.000 1.335 350 D HN 0.102 nan 8.370 nan 0.000 0.518 351 T N -0.093 114.671 114.554 0.350 0.000 2.962 351 T HA -0.138 4.210 4.350 -0.002 0.000 0.270 351 T C 1.525 176.522 174.700 0.496 0.000 1.088 351 T CA 1.336 63.684 62.100 0.414 0.000 1.127 351 T CB -0.221 68.708 68.868 0.101 0.000 0.883 351 T HN 0.284 nan 8.240 nan 0.000 0.493 352 S N 1.320 117.291 115.700 0.452 0.000 2.562 352 S HA 0.021 4.489 4.470 -0.002 0.000 0.221 352 S C 1.784 176.333 174.600 -0.085 0.000 0.975 352 S CA 0.571 58.906 58.200 0.224 0.000 0.918 352 S CB -0.607 62.643 63.200 0.083 0.000 0.772 352 S HN 0.791 nan 8.310 nan 0.000 0.531 353 T N -1.605 112.907 114.554 -0.070 0.000 3.004 353 T HA 0.195 4.543 4.350 -0.002 0.000 0.266 353 T C 1.659 176.274 174.700 -0.142 0.000 0.986 353 T CA 0.361 62.324 62.100 -0.228 0.000 0.902 353 T CB -0.160 68.459 68.868 -0.415 0.000 1.118 353 T HN 0.427 nan 8.240 nan 0.000 0.522 354 S N 2.177 117.861 115.700 -0.028 0.000 2.428 354 S HA 0.111 4.579 4.470 -0.002 0.000 0.230 354 S C 1.856 176.208 174.600 -0.413 0.000 1.014 354 S CA 0.284 58.453 58.200 -0.051 0.000 0.957 354 S CB -0.907 62.455 63.200 0.270 0.000 0.784 354 S HN 0.502 nan 8.310 nan 0.000 0.499 355 L N 0.597 121.417 121.223 -0.670 0.000 2.465 355 L HA 0.092 4.430 4.340 -0.002 0.000 0.224 355 L C 2.769 179.435 176.870 -0.340 0.000 1.145 355 L CA 0.602 54.947 54.840 -0.826 0.000 0.834 355 L CB -0.489 41.186 42.059 -0.640 0.000 0.944 355 L HN 0.277 nan 8.230 nan 0.000 0.451 356 R N -0.256 120.082 120.500 -0.270 0.000 2.115 356 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 356 R C 0.660 176.666 176.300 -0.489 0.000 1.111 356 R CA 0.563 56.535 56.100 -0.214 0.000 0.976 356 R CB -0.201 30.046 30.300 -0.089 0.000 0.870 356 R HN 0.180 nan 8.270 nan 0.000 0.445 357 D N 0.287 120.395 120.400 -0.486 0.000 2.295 357 D HA 0.078 4.716 4.640 -0.002 0.000 0.248 357 D C -1.781 174.357 176.300 -0.270 0.000 1.154 357 D CA -2.492 51.102 54.000 -0.677 0.000 0.857 357 D CB 1.595 42.227 40.800 -0.281 0.000 1.117 357 D HN -0.190 nan 8.370 nan 0.000 0.468 358 P HA -0.191 nan 4.420 nan 0.000 0.218 358 P C 1.507 178.916 177.300 0.182 0.000 1.154 358 P CA 0.671 63.848 63.100 0.130 0.000 0.872 358 P CB 0.235 32.004 31.700 0.114 0.000 0.790 359 I N -2.017 118.577 120.570 0.040 0.000 2.700 359 I HA -0.174 3.995 4.170 -0.002 0.000 0.261 359 I C 1.968 178.059 176.117 -0.044 0.000 1.219 359 I CA 0.758 62.053 61.300 -0.008 0.000 1.463 359 I CB -0.793 37.136 38.000 -0.120 0.000 1.092 359 I HN -0.192 nan 8.210 nan 0.000 0.452 360 F N 0.412 120.218 119.950 -0.240 0.000 2.091 360 F HA -0.348 4.177 4.527 -0.002 0.000 0.299 360 F C 1.950 177.603 175.800 -0.246 0.000 1.103 360 F CA 1.989 59.786 58.000 -0.338 0.000 1.228 360 F CB -0.546 38.043 39.000 -0.685 0.000 0.984 360 F HN 0.152 nan 8.300 nan 0.000 0.477 361 Y N 0.324 120.649 120.300 0.042 0.000 2.263 361 Y HA -0.140 4.408 4.550 -0.003 0.000 0.292 361 Y C 2.441 178.376 175.900 0.059 0.000 1.130 361 Y CA 1.432 59.517 58.100 -0.026 0.000 1.179 361 Y CB -1.049 37.239 38.460 -0.286 0.000 0.998 361 Y HN 0.095 nan 8.280 nan 0.000 0.532 362 N N -0.597 118.246 118.700 0.239 0.000 2.166 362 N HA -0.247 4.492 4.740 -0.002 0.000 0.186 362 N C 1.829 177.501 175.510 0.270 0.000 1.019 362 N CA 1.296 54.503 53.050 0.262 0.000 0.856 362 N CB -0.755 37.903 38.487 0.285 0.000 0.993 362 N HN 0.545 nan 8.380 nan 0.000 0.426 363 W N 2.072 123.331 121.300 -0.069 0.000 2.381 363 W HA -0.152 4.506 4.660 -0.005 0.000 0.301 363 W C 1.769 178.177 176.519 -0.184 0.000 1.205 363 W CA 1.007 58.266 57.345 -0.143 0.000 1.285 363 W CB -0.258 28.926 29.460 -0.461 0.000 1.133 363 W HN 0.227 nan 8.180 nan 0.000 0.521 364 H N 0.110 119.028 119.070 -0.254 0.000 2.462 364 H HA -0.084 4.471 4.556 -0.002 0.000 0.292 364 H C 2.107 177.353 175.328 -0.136 0.000 1.049 364 H CA 1.572 57.439 56.048 -0.301 0.000 1.334 364 H CB 0.018 29.527 29.762 -0.422 0.000 1.404 364 H HN 0.062 nan 8.280 nan 0.000 0.544 365 R N 0.923 121.457 120.500 0.057 0.000 2.092 365 R HA -0.120 4.219 4.340 -0.002 0.000 0.231 365 R C 2.104 178.427 176.300 0.038 0.000 1.119 365 R CA 0.902 57.047 56.100 0.074 0.000 0.970 365 R CB -1.063 29.319 30.300 0.137 0.000 0.864 365 R HN 0.200 nan 8.270 nan 0.000 0.440 366 F N 0.327 120.217 119.950 -0.100 0.000 2.102 366 F HA -0.094 4.434 4.527 0.003 0.000 0.298 366 F C 1.709 177.370 175.800 -0.232 0.000 1.105 366 F CA 1.327 59.242 58.000 -0.142 0.000 1.239 366 F CB -0.302 38.610 39.000 -0.146 0.000 0.991 366 F HN -0.051 nan 8.300 nan 0.000 0.474 367 I N 0.708 120.853 120.570 -0.709 0.000 2.286 367 I HA -0.248 3.920 4.170 -0.002 0.000 0.248 367 I C 2.037 177.998 176.117 -0.259 0.000 1.115 367 I CA 1.772 62.647 61.300 -0.708 0.000 1.392 367 I CB -1.469 36.181 38.000 -0.583 0.000 1.065 367 I HN 0.242 nan 8.210 nan 0.000 0.418 368 D N 1.001 121.366 120.400 -0.059 0.000 2.178 368 D HA -0.167 4.472 4.640 -0.002 0.000 0.202 368 D C 1.789 178.165 176.300 0.126 0.000 0.974 368 D CA 0.929 55.037 54.000 0.180 0.000 0.841 368 D CB 0.054 40.928 40.800 0.124 0.000 0.953 368 D HN 0.124 nan 8.370 nan 0.000 0.478 369 N N -0.050 118.624 118.700 -0.042 0.000 2.289 369 N HA -0.098 4.640 4.740 -0.002 0.000 0.184 369 N C 1.787 177.253 175.510 -0.074 0.000 1.016 369 N CA 0.508 53.543 53.050 -0.025 0.000 0.872 369 N CB -0.133 38.325 38.487 -0.047 0.000 0.973 369 N HN 0.391 nan 8.380 nan 0.000 0.433 370 I N -0.273 120.128 120.570 -0.281 0.000 2.142 370 I HA -0.249 3.919 4.170 -0.002 0.000 0.240 370 I C 1.489 177.438 176.117 -0.279 0.000 1.078 370 I CA 1.062 62.139 61.300 -0.371 0.000 1.343 370 I CB -0.292 37.330 38.000 -0.629 0.000 1.046 370 I HN -0.036 nan 8.210 nan 0.000 0.405 371 F N 0.108 120.012 119.950 -0.075 0.000 2.171 371 F HA -0.226 4.300 4.527 -0.002 0.000 0.300 371 F C 2.609 178.390 175.800 -0.032 0.000 1.090 371 F CA 1.749 59.697 58.000 -0.086 0.000 1.293 371 F CB -1.034 37.855 39.000 -0.185 0.000 1.013 371 F HN 0.119 nan 8.300 nan 0.000 0.486 372 H N 0.136 119.270 119.070 0.107 0.000 2.353 372 H HA -0.116 4.439 4.556 -0.002 0.000 0.300 372 H C 2.219 177.542 175.328 -0.008 0.000 1.090 372 H CA 1.798 57.876 56.048 0.049 0.000 1.327 372 H CB -0.018 29.774 29.762 0.050 0.000 1.383 372 H HN -0.002 nan 8.280 nan 0.000 0.508 373 E N -0.303 119.910 120.200 0.023 0.000 2.085 373 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 373 E C 2.015 178.566 176.600 -0.081 0.000 0.994 373 E CA 1.258 57.634 56.400 -0.040 0.000 0.801 373 E CB -0.580 29.083 29.700 -0.062 0.000 0.743 373 E HN 0.617 nan 8.360 nan 0.000 0.453 374 Y N 1.867 122.065 120.300 -0.170 0.000 2.200 374 Y HA -0.161 4.387 4.550 -0.003 0.000 0.290 374 Y C 1.950 177.758 175.900 -0.153 0.000 1.137 374 Y CA 1.495 59.498 58.100 -0.162 0.000 1.163 374 Y CB 0.026 38.391 38.460 -0.158 0.000 0.988 374 Y HN -0.144 nan 8.280 nan 0.000 0.518 375 K N 0.410 120.540 120.400 -0.450 0.000 2.147 375 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 375 K C 1.508 177.833 176.600 -0.458 0.000 1.049 375 K CA 1.106 57.088 56.287 -0.509 0.000 0.936 375 K CB -0.570 31.751 32.500 -0.298 0.000 0.722 375 K HN 0.395 nan 8.250 nan 0.000 0.446 376 N N 0.742 119.202 118.700 -0.400 0.000 2.519 376 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 376 N C 1.442 176.820 175.510 -0.219 0.000 1.062 376 N CA 1.373 54.249 53.050 -0.289 0.000 0.910 376 N CB -0.277 38.075 38.487 -0.224 0.000 0.958 376 N HN 0.403 nan 8.380 nan 0.000 0.445 377 T N -2.592 111.798 114.554 -0.273 0.000 3.129 377 T HA 0.196 4.545 4.350 -0.002 0.000 0.251 377 T C 0.751 175.311 174.700 -0.234 0.000 1.117 377 T CA -0.045 61.938 62.100 -0.195 0.000 1.034 377 T CB -0.036 68.748 68.868 -0.141 0.000 0.968 377 T HN -0.039 nan 8.240 nan 0.000 0.526 378 L N 1.100 122.125 121.223 -0.329 0.000 2.343 378 L HA 0.486 4.825 4.340 -0.002 0.000 0.275 378 L C 0.408 177.124 176.870 -0.255 0.000 1.056 378 L CA -1.188 53.471 54.840 -0.300 0.000 0.804 378 L CB 1.227 43.054 42.059 -0.388 0.000 1.203 378 L HN -0.042 nan 8.230 nan 0.000 0.440 379 K N 2.348 122.622 120.400 -0.211 0.000 2.350 379 K HA 0.231 4.550 4.320 -0.002 0.000 0.279 379 K C -2.234 174.191 176.600 -0.291 0.000 1.027 379 K CA -1.510 54.664 56.287 -0.189 0.000 0.969 379 K CB 0.565 32.998 32.500 -0.111 0.000 0.954 379 K HN 0.250 nan 8.250 nan 0.000 0.474 380 P HA -0.113 nan 4.420 nan 0.000 0.267 380 P C -0.919 176.255 177.300 -0.209 0.000 1.201 380 P CA 0.271 63.158 63.100 -0.354 0.000 0.775 380 P CB 0.242 31.688 31.700 -0.424 0.000 0.854 381 Y N 0.906 121.172 120.300 -0.057 0.000 2.597 381 Y HA 0.077 4.626 4.550 -0.002 0.000 0.336 381 Y C 1.290 177.184 175.900 -0.009 0.000 1.216 381 Y CA 0.314 58.404 58.100 -0.016 0.000 1.463 381 Y CB -0.431 38.023 38.460 -0.010 0.000 1.303 381 Y HN 0.422 nan 8.280 nan 0.000 0.576 382 D N -1.033 119.477 120.400 0.183 0.000 2.388 382 D HA 0.131 4.770 4.640 -0.002 0.000 0.254 382 D C 0.745 177.107 176.300 0.103 0.000 1.111 382 D CA -0.474 53.600 54.000 0.124 0.000 0.993 382 D CB 0.442 41.303 40.800 0.102 0.000 1.118 382 D HN 0.641 nan 8.370 nan 0.000 0.502 383 H N -0.906 118.167 119.070 0.005 0.000 2.390 383 H HA -0.177 4.378 4.556 -0.002 0.000 0.298 383 H C 1.367 176.688 175.328 -0.010 0.000 1.106 383 H CA 2.195 58.227 56.048 -0.027 0.000 1.297 383 H CB 0.172 29.920 29.762 -0.023 0.000 1.375 383 H HN 0.587 nan 8.280 nan 0.000 0.509 384 D N -0.545 119.927 120.400 0.121 0.000 2.218 384 D HA -0.119 4.520 4.640 -0.002 0.000 0.204 384 D C 1.921 178.234 176.300 0.021 0.000 0.976 384 D CA 1.128 55.171 54.000 0.071 0.000 0.853 384 D CB 0.225 41.068 40.800 0.071 0.000 0.939 384 D HN 0.324 nan 8.370 nan 0.000 0.481 385 V N 0.720 120.647 119.914 0.023 0.000 2.649 385 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 385 V C 2.544 178.623 176.094 -0.026 0.000 1.054 385 V CA 0.614 62.919 62.300 0.008 0.000 1.073 385 V CB -0.051 31.824 31.823 0.086 0.000 0.699 385 V HN 0.201 nan 8.190 nan 0.000 0.463 386 L N -0.377 120.785 121.223 -0.102 0.000 2.095 386 L HA 0.010 4.348 4.340 -0.002 0.000 0.204 386 L C 1.391 178.160 176.870 -0.169 0.000 1.080 386 L CA 0.916 55.642 54.840 -0.189 0.000 0.759 386 L CB -0.411 41.426 42.059 -0.369 0.000 0.914 386 L HN 0.370 nan 8.230 nan 0.000 0.439 387 N N 0.079 118.656 118.700 -0.204 0.000 2.482 387 N HA -0.016 4.723 4.740 -0.002 0.000 0.260 387 N C -1.227 174.322 175.510 0.065 0.000 1.236 387 N CA -0.268 52.705 53.050 -0.129 0.000 0.938 387 N CB 0.705 39.118 38.487 -0.123 0.000 1.128 387 N HN -0.119 nan 8.380 nan 0.000 0.448 388 F N 4.654 124.560 119.950 -0.073 0.000 2.610 388 F HA 0.514 5.040 4.527 -0.002 0.000 0.355 388 F C -2.524 173.261 175.800 -0.025 0.000 1.140 388 F CA -2.757 55.220 58.000 -0.039 0.000 1.037 388 F CB 0.737 39.715 39.000 -0.038 0.000 1.287 388 F HN 0.347 nan 8.300 nan 0.000 0.457 389 P HA 0.221 nan 4.420 nan 0.000 0.271 389 P C -0.197 177.069 177.300 -0.056 0.000 1.216 389 P CA 0.652 63.799 63.100 0.079 0.000 0.776 389 P CB 0.646 32.405 31.700 0.098 0.000 0.881 390 D N -0.946 119.406 120.400 -0.080 0.000 2.837 390 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 390 D C 0.050 176.211 176.300 -0.232 0.000 1.033 390 D CA 1.143 55.064 54.000 -0.131 0.000 1.021 390 D CB -1.144 39.587 40.800 -0.115 0.000 1.101 390 D HN 0.248 nan 8.370 nan 0.000 0.431 391 I N 1.116 121.473 120.570 -0.355 0.000 2.353 391 I HA 0.355 4.523 4.170 -0.002 0.000 0.293 391 I C 0.483 176.477 176.117 -0.205 0.000 0.992 391 I CA -0.212 60.849 61.300 -0.397 0.000 1.268 391 I CB 1.428 38.966 38.000 -0.770 0.000 1.387 391 I HN -0.042 nan 8.210 nan 0.000 0.478 392 Q N 5.144 124.856 119.800 -0.147 0.000 2.292 392 Q HA 0.469 4.808 4.340 -0.002 0.000 0.270 392 Q C -1.727 174.226 176.000 -0.079 0.000 1.024 392 Q CA -0.527 55.226 55.803 -0.083 0.000 0.768 392 Q CB 2.436 31.141 28.738 -0.056 0.000 1.250 392 Q HN 0.450 nan 8.270 nan 0.000 0.447 393 V N 4.992 124.875 119.914 -0.053 0.000 2.432 393 V HA 0.067 4.186 4.120 -0.002 0.000 0.271 393 V C 0.568 176.607 176.094 -0.091 0.000 1.046 393 V CA 0.273 62.521 62.300 -0.087 0.000 0.945 393 V CB 1.322 33.114 31.823 -0.052 0.000 0.992 393 V HN 0.933 nan 8.190 nan 0.000 0.471 394 Q N 2.254 121.941 119.800 -0.188 0.000 2.349 394 Q HA 0.193 4.532 4.340 -0.002 0.000 0.209 394 Q C 0.001 175.748 176.000 -0.421 0.000 0.920 394 Q CA 0.493 56.187 55.803 -0.182 0.000 0.901 394 Q CB 0.677 29.346 28.738 -0.115 0.000 1.021 394 Q HN 0.861 nan 8.270 nan 0.000 0.519 395 D N -1.516 118.482 120.400 -0.670 0.000 2.663 395 D HA 0.330 4.969 4.640 -0.002 0.000 0.233 395 D C -1.880 173.985 176.300 -0.725 0.000 1.240 395 D CA -0.404 53.069 54.000 -0.879 0.000 0.774 395 D CB 2.235 42.836 40.800 -0.331 0.000 1.443 395 D HN -0.222 nan 8.370 nan 0.000 0.441 396 V N 1.504 121.074 119.914 -0.574 0.000 2.638 396 V HA 0.720 4.839 4.120 -0.002 0.000 0.306 396 V C -0.480 175.583 176.094 -0.051 0.000 1.052 396 V CA -0.467 61.726 62.300 -0.177 0.000 0.885 396 V CB 2.101 33.928 31.823 0.006 0.000 0.999 396 V HN 0.700 nan 8.190 nan 0.000 0.424 397 T N 5.213 119.731 114.554 -0.060 0.000 2.876 397 T HA 0.592 4.940 4.350 -0.002 0.000 0.289 397 T C -0.764 173.831 174.700 -0.175 0.000 1.014 397 T CA -0.394 61.626 62.100 -0.133 0.000 0.986 397 T CB 1.855 70.583 68.868 -0.234 0.000 1.021 397 T HN 0.525 nan 8.240 nan 0.000 0.458 398 L N 3.602 124.731 121.223 -0.156 0.000 2.282 398 L HA 0.469 4.807 4.340 -0.002 0.000 0.288 398 L C -0.642 176.100 176.870 -0.213 0.000 1.033 398 L CA -0.643 54.110 54.840 -0.145 0.000 0.807 398 L CB 0.443 42.427 42.059 -0.125 0.000 1.209 398 L HN 0.640 nan 8.230 nan 0.000 0.423 399 H N 4.877 123.975 119.070 0.047 0.000 2.541 399 H HA 0.705 5.259 4.556 -0.002 0.000 0.316 399 H C -0.350 175.037 175.328 0.099 0.000 1.043 399 H CA -0.047 56.039 56.048 0.063 0.000 1.232 399 H CB 1.663 31.463 29.762 0.064 0.000 1.406 399 H HN 0.836 nan 8.280 nan 0.000 0.469 400 A N 2.985 125.925 122.820 0.200 0.000 2.701 400 A HA 0.336 4.655 4.320 -0.002 0.000 0.290 400 A C 1.459 179.147 177.584 0.173 0.000 1.267 400 A CA -0.631 51.526 52.037 0.199 0.000 0.709 400 A CB 1.027 20.124 19.000 0.161 0.000 1.352 400 A HN 0.609 nan 8.150 nan 0.000 0.519 401 R N -0.973 119.637 120.500 0.183 0.000 2.083 401 R HA -0.029 4.310 4.340 -0.002 0.000 0.237 401 R C -0.240 176.146 176.300 0.144 0.000 1.137 401 R CA 2.082 58.274 56.100 0.153 0.000 0.951 401 R CB -0.273 30.125 30.300 0.163 0.000 0.851 401 R HN 0.434 nan 8.270 nan 0.000 0.434 402 V N 2.093 122.106 119.914 0.164 0.000 2.417 402 V HA 0.140 4.259 4.120 -0.002 0.000 0.291 402 V C -0.925 175.213 176.094 0.074 0.000 1.024 402 V CA -0.935 61.435 62.300 0.117 0.000 0.861 402 V CB 1.542 33.444 31.823 0.133 0.000 0.985 402 V HN 0.176 nan 8.190 nan 0.000 0.436 403 D N 4.576 125.018 120.400 0.069 0.000 2.493 403 D HA 0.076 4.714 4.640 -0.002 0.000 0.240 403 D C 0.815 177.109 176.300 -0.011 0.000 1.142 403 D CA 0.910 54.931 54.000 0.035 0.000 0.872 403 D CB 0.077 40.902 40.800 0.042 0.000 1.173 403 D HN 0.633 nan 8.370 nan 0.000 0.467 404 N N 0.638 119.306 118.700 -0.053 0.000 2.747 404 N HA -0.163 4.575 4.740 -0.002 0.000 0.249 404 N C -1.234 174.229 175.510 -0.079 0.000 1.107 404 N CA 0.440 53.451 53.050 -0.065 0.000 0.707 404 N CB -0.997 37.475 38.487 -0.025 0.000 1.054 404 N HN 0.129 nan 8.380 nan 0.000 0.555 405 V N 0.274 120.120 119.914 -0.113 0.000 2.733 405 V HA 0.494 4.613 4.120 -0.002 0.000 0.306 405 V C 0.118 176.064 176.094 -0.246 0.000 1.084 405 V CA -0.812 61.383 62.300 -0.175 0.000 0.905 405 V CB 2.760 34.477 31.823 -0.177 0.000 1.010 405 V HN -0.079 nan 8.190 nan 0.000 0.424 406 V N 3.706 123.454 119.914 -0.277 0.000 2.581 406 V HA 0.555 4.674 4.120 -0.002 0.000 0.303 406 V C -0.745 175.249 176.094 -0.167 0.000 1.041 406 V CA -0.710 61.471 62.300 -0.200 0.000 0.907 406 V CB 1.981 33.649 31.823 -0.259 0.000 0.994 406 V HN 0.942 nan 8.190 nan 0.000 0.442 407 H N 1.114 120.287 119.070 0.172 0.000 2.469 407 H HA 0.675 5.230 4.556 -0.002 0.000 0.342 407 H C 0.149 175.655 175.328 0.298 0.000 1.115 407 H CA -0.356 55.819 56.048 0.210 0.000 1.204 407 H CB 1.762 31.646 29.762 0.202 0.000 1.492 407 H HN 0.815 nan 8.280 nan 0.000 0.499 408 T N 0.409 115.189 114.554 0.376 0.000 2.932 408 T HA 0.755 5.104 4.350 -0.002 0.000 0.289 408 T C -0.783 174.066 174.700 0.250 0.000 1.039 408 T CA -0.886 61.365 62.100 0.252 0.000 1.024 408 T CB 1.330 70.380 68.868 0.304 0.000 1.090 408 T HN 0.509 nan 8.240 nan 0.000 0.496 409 F N -1.583 118.473 119.950 0.175 0.000 2.807 409 F HA 0.713 5.239 4.527 -0.002 0.000 0.316 409 F C -1.335 174.579 175.800 0.190 0.000 1.162 409 F CA -1.680 56.291 58.000 -0.049 0.000 0.910 409 F CB 1.087 40.029 39.000 -0.098 0.000 1.314 409 F HN 0.431 nan 8.300 nan 0.000 0.454 410 M N 2.259 122.062 119.600 0.338 0.000 2.367 410 M HA 0.545 5.024 4.480 -0.002 0.000 0.339 410 M C -0.433 176.047 176.300 0.300 0.000 1.177 410 M CA -0.253 55.225 55.300 0.297 0.000 1.068 410 M CB 1.716 34.511 32.600 0.325 0.000 1.602 410 M HN 0.914 nan 8.290 nan 0.000 0.457 411 R N 0.504 121.047 120.500 0.072 0.000 2.774 411 R HA 0.671 5.010 4.340 -0.002 0.000 0.272 411 R C -0.917 175.086 176.300 -0.495 0.000 1.000 411 R CA -0.316 55.734 56.100 -0.083 0.000 0.906 411 R CB 1.622 31.879 30.300 -0.071 0.000 1.227 411 R HN 0.797 nan 8.270 nan 0.000 0.468 412 E N 1.826 121.637 120.200 -0.649 0.000 2.277 412 E HA 0.351 4.700 4.350 -0.002 0.000 0.274 412 E C -0.980 175.181 176.600 -0.733 0.000 1.022 412 E CA -0.528 55.228 56.400 -1.073 0.000 0.853 412 E CB 1.695 30.795 29.700 -1.000 0.000 1.086 412 E HN 0.624 nan 8.360 nan 0.000 0.397 413 Q N -0.289 119.017 119.800 -0.824 0.000 2.626 413 Q HA 0.510 4.848 4.340 -0.002 0.000 0.300 413 Q C -1.248 174.375 176.000 -0.629 0.000 0.988 413 Q CA -0.558 54.851 55.803 -0.657 0.000 0.761 413 Q CB 2.073 30.415 28.738 -0.661 0.000 1.494 413 Q HN 0.713 nan 8.270 nan 0.000 0.439 414 E N 0.653 120.663 120.200 -0.317 0.000 2.343 414 E HA 0.521 4.869 4.350 -0.002 0.000 0.270 414 E C -1.685 174.975 176.600 0.100 0.000 0.895 414 E CA -0.811 55.538 56.400 -0.084 0.000 0.767 414 E CB 2.497 32.161 29.700 -0.061 0.000 1.248 414 E HN 0.301 nan 8.360 nan 0.000 0.440 415 L N 1.802 123.150 121.223 0.208 0.000 2.362 415 L HA 0.376 4.714 4.340 -0.002 0.000 0.275 415 L C -0.841 176.090 176.870 0.102 0.000 0.998 415 L CA -0.633 54.319 54.840 0.187 0.000 0.820 415 L CB 1.697 43.884 42.059 0.214 0.000 1.270 415 L HN 0.401 nan 8.230 nan 0.000 0.415 416 E N 3.554 123.804 120.200 0.084 0.000 2.299 416 E HA 0.201 4.549 4.350 -0.002 0.000 0.272 416 E C -0.000 176.636 176.600 0.061 0.000 1.043 416 E CA 0.426 56.864 56.400 0.063 0.000 0.895 416 E CB 0.565 30.329 29.700 0.107 0.000 1.011 416 E HN 0.671 nan 8.360 nan 0.000 0.432 417 L N 4.719 125.939 121.223 -0.005 0.000 2.585 417 L HA 0.137 4.475 4.340 -0.002 0.000 0.226 417 L C 1.876 178.687 176.870 -0.100 0.000 1.113 417 L CA 0.157 54.982 54.840 -0.025 0.000 0.876 417 L CB -0.283 41.745 42.059 -0.053 0.000 1.072 417 L HN 0.503 nan 8.230 nan 0.000 0.468 418 K N -0.596 119.682 120.400 -0.202 0.000 2.439 418 K HA -0.090 4.229 4.320 -0.002 0.000 0.197 418 K C 1.406 177.767 176.600 -0.399 0.000 1.041 418 K CA 0.943 57.044 56.287 -0.312 0.000 0.970 418 K CB -0.105 32.172 32.500 -0.370 0.000 0.773 418 K HN 0.379 nan 8.250 nan 0.000 0.479 419 H N -0.542 118.393 119.070 -0.225 0.000 2.563 419 H HA 0.130 4.685 4.556 -0.002 0.000 0.264 419 H C 1.682 176.873 175.328 -0.228 0.000 0.957 419 H CA 1.135 56.947 56.048 -0.394 0.000 1.173 419 H CB 1.012 30.228 29.762 -0.911 0.000 1.420 419 H HN 0.535 nan 8.280 nan 0.000 0.551 420 G N 0.893 109.684 108.800 -0.014 0.000 2.739 420 G HA2 0.175 4.134 3.960 -0.002 0.000 0.200 420 G HA3 0.175 4.134 3.960 -0.002 0.000 0.200 420 G C 0.786 175.724 174.900 0.063 0.000 1.069 420 G CA 0.008 45.126 45.100 0.030 0.000 0.768 420 G HN 0.262 nan 8.290 nan 0.000 0.565 421 I N -2.132 118.455 120.570 0.030 0.000 2.863 421 I HA 0.538 4.707 4.170 -0.002 0.000 0.311 421 I C -1.055 175.055 176.117 -0.012 0.000 1.026 421 I CA -1.230 60.114 61.300 0.074 0.000 1.077 421 I CB 2.007 39.949 38.000 -0.097 0.000 1.262 421 I HN -0.258 nan 8.210 nan 0.000 0.461 422 N N 4.380 123.149 118.700 0.115 0.000 2.408 422 N HA 0.298 5.036 4.740 -0.002 0.000 0.257 422 N C -1.753 173.742 175.510 -0.024 0.000 1.064 422 N CA -1.461 51.638 53.050 0.081 0.000 0.952 422 N CB 1.496 40.098 38.487 0.192 0.000 1.093 422 N HN 0.572 nan 8.380 nan 0.000 0.490 423 P HA 0.100 nan 4.420 nan 0.000 0.230 423 P C 0.932 178.196 177.300 -0.060 0.000 1.168 423 P CA 0.528 63.559 63.100 -0.115 0.000 0.793 423 P CB 0.644 32.260 31.700 -0.140 0.000 0.851 424 G N 1.848 110.635 108.800 -0.023 0.000 2.602 424 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.310 424 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.310 424 G C 0.760 175.647 174.900 -0.021 0.000 1.183 424 G CA 0.830 45.927 45.100 -0.006 0.000 0.979 424 G HN 0.397 nan 8.290 nan 0.000 0.545 425 N N 1.819 120.510 118.700 -0.015 0.000 2.236 425 N HA 0.544 5.283 4.740 -0.002 0.000 0.196 425 N C 0.730 176.224 175.510 -0.026 0.000 1.114 425 N CA 0.475 53.514 53.050 -0.018 0.000 0.859 425 N CB 0.626 39.108 38.487 -0.008 0.000 0.982 425 N HN 0.852 nan 8.380 nan 0.000 0.493 426 A N 0.644 123.442 122.820 -0.036 0.000 2.407 426 A HA 0.540 4.859 4.320 -0.002 0.000 0.248 426 A C 1.563 179.114 177.584 -0.055 0.000 1.082 426 A CA -0.036 51.975 52.037 -0.043 0.000 0.785 426 A CB 0.302 19.268 19.000 -0.056 0.000 1.020 426 A HN 0.441 nan 8.150 nan 0.000 0.489 427 R N 0.480 120.951 120.500 -0.048 0.000 2.246 427 R HA 0.416 4.754 4.340 -0.002 0.000 0.199 427 R C 0.900 177.156 176.300 -0.073 0.000 0.984 427 R CA 1.351 57.421 56.100 -0.050 0.000 1.015 427 R CB -0.632 29.651 30.300 -0.028 0.000 0.930 427 R HN 1.674 nan 8.270 nan 0.000 0.475 428 S N -1.070 114.585 115.700 -0.076 0.000 2.560 428 S HA 0.599 5.068 4.470 -0.002 0.000 0.283 428 S C -2.182 172.372 174.600 -0.077 0.000 1.141 428 S CA -0.608 57.543 58.200 -0.081 0.000 0.902 428 S CB 0.851 64.022 63.200 -0.049 0.000 1.104 428 S HN 0.260 nan 8.310 nan 0.000 0.454 429 I N 3.791 124.307 120.570 -0.089 0.000 2.478 429 I HA 0.536 4.704 4.170 -0.002 0.000 0.287 429 I C -0.333 175.755 176.117 -0.048 0.000 1.042 429 I CA -0.175 61.078 61.300 -0.079 0.000 1.067 429 I CB 2.049 39.972 38.000 -0.128 0.000 1.233 429 I HN 0.520 nan 8.210 nan 0.000 0.431 430 K N 4.054 124.443 120.400 -0.018 0.000 2.318 430 K HA 0.931 5.250 4.320 -0.002 0.000 0.249 430 K C -0.965 175.658 176.600 0.037 0.000 0.942 430 K CA -0.942 55.353 56.287 0.013 0.000 0.808 430 K CB 2.667 35.173 32.500 0.010 0.000 1.189 430 K HN 0.640 nan 8.250 nan 0.000 0.428 431 A N 2.222 125.090 122.820 0.081 0.000 2.337 431 A HA 0.512 4.831 4.320 -0.002 0.000 0.329 431 A C -0.826 176.857 177.584 0.164 0.000 1.146 431 A CA -0.694 51.415 52.037 0.121 0.000 0.800 431 A CB 1.015 20.103 19.000 0.147 0.000 1.220 431 A HN 0.776 nan 8.150 nan 0.000 0.472 432 R N 1.525 122.108 120.500 0.137 0.000 2.346 432 R HA 0.610 4.948 4.340 -0.002 0.000 0.311 432 R C -1.319 175.092 176.300 0.185 0.000 0.983 432 R CA -0.307 55.827 56.100 0.056 0.000 0.880 432 R CB 0.748 31.057 30.300 0.015 0.000 1.100 432 R HN 0.827 nan 8.270 nan 0.000 0.453 433 Y N 1.416 121.727 120.300 0.018 0.000 2.665 433 Y HA 0.572 5.121 4.550 -0.002 0.000 0.336 433 Y C -1.734 174.163 175.900 -0.004 0.000 1.085 433 Y CA -1.386 56.789 58.100 0.125 0.000 1.096 433 Y CB 0.849 39.394 38.460 0.141 0.000 1.301 433 Y HN 0.362 nan 8.280 nan 0.000 0.493 434 Y N 0.170 120.587 120.300 0.195 0.000 2.524 434 Y HA 0.582 5.131 4.550 -0.002 0.000 0.344 434 Y C -0.530 175.513 175.900 0.238 0.000 1.012 434 Y CA -0.696 57.440 58.100 0.060 0.000 1.068 434 Y CB 1.829 40.334 38.460 0.075 0.000 1.249 434 Y HN 0.861 nan 8.280 nan 0.000 0.468 435 H N -0.129 119.082 119.070 0.234 0.000 2.996 435 H HA 0.508 5.063 4.556 -0.003 0.000 0.368 435 H C -1.633 173.810 175.328 0.193 0.000 1.185 435 H CA -1.300 54.883 56.048 0.225 0.000 1.160 435 H CB 0.728 30.535 29.762 0.076 0.000 1.820 435 H HN 0.604 nan 8.280 nan 0.000 0.547 436 L N 1.685 123.183 121.223 0.459 0.000 2.499 436 L HA 0.313 4.652 4.340 -0.002 0.000 0.281 436 L C -0.247 176.834 176.870 0.352 0.000 1.234 436 L CA 1.209 56.251 54.840 0.336 0.000 0.839 436 L CB 0.083 42.363 42.059 0.368 0.000 1.104 436 L HN 0.915 nan 8.230 nan 0.000 0.500 437 D N -0.293 120.111 120.400 0.007 0.000 2.692 437 D HA 0.431 5.070 4.640 -0.002 0.000 0.303 437 D C -1.747 174.253 176.300 -0.501 0.000 1.278 437 D CA -0.164 53.736 54.000 -0.168 0.000 0.852 437 D CB 1.263 41.915 40.800 -0.246 0.000 1.375 437 D HN 0.745 nan 8.370 nan 0.000 0.453 438 H N -2.055 116.821 119.070 -0.323 0.000 3.046 438 H HA 0.497 5.052 4.556 -0.002 0.000 0.361 438 H C -0.811 174.670 175.328 0.256 0.000 1.235 438 H CA -0.942 55.093 56.048 -0.021 0.000 1.146 438 H CB 0.812 30.668 29.762 0.157 0.000 1.859 438 H HN 0.228 nan 8.280 nan 0.000 0.548 439 E N 2.825 123.321 120.200 0.493 0.000 2.398 439 E HA 0.245 4.593 4.350 -0.002 0.000 0.263 439 E C -2.210 174.636 176.600 0.409 0.000 1.046 439 E CA -1.998 54.647 56.400 0.409 0.000 0.908 439 E CB 0.443 30.387 29.700 0.406 0.000 0.963 439 E HN 0.452 nan 8.360 nan 0.000 0.431 440 P HA 0.000 nan 4.420 nan 0.000 0.268 440 P C -0.861 176.576 177.300 0.229 0.000 1.208 440 P CA 0.243 63.422 63.100 0.131 0.000 0.777 440 P CB 0.074 31.798 31.700 0.041 0.000 0.875 441 F N -1.687 118.315 119.950 0.087 0.000 2.745 441 F HA 0.742 5.267 4.527 -0.003 0.000 0.316 441 F C -0.999 174.752 175.800 -0.082 0.000 1.155 441 F CA -1.120 56.882 58.000 0.004 0.000 0.937 441 F CB 0.912 39.879 39.000 -0.054 0.000 1.361 441 F HN 0.447 nan 8.300 nan 0.000 0.472 442 S N -0.660 115.108 115.700 0.113 0.000 2.638 442 S HA 0.780 5.249 4.470 -0.002 0.000 0.274 442 S C -2.154 172.402 174.600 -0.073 0.000 1.157 442 S CA -0.837 57.311 58.200 -0.087 0.000 0.826 442 S CB 1.776 64.966 63.200 -0.017 0.000 1.139 442 S HN 0.687 nan 8.310 nan 0.000 0.474 443 Y N -0.050 120.312 120.300 0.104 0.000 2.429 443 Y HA 0.765 5.314 4.550 -0.003 0.000 0.342 443 Y C 0.264 176.208 175.900 0.072 0.000 1.004 443 Y CA -0.689 57.470 58.100 0.097 0.000 1.075 443 Y CB 2.137 40.669 38.460 0.119 0.000 1.214 443 Y HN 1.066 nan 8.280 nan 0.000 0.455 444 A N 2.467 125.405 122.820 0.197 0.000 2.332 444 A HA 0.758 5.077 4.320 -0.002 0.000 0.300 444 A C -1.601 176.024 177.584 0.068 0.000 1.153 444 A CA -0.669 51.455 52.037 0.146 0.000 0.764 444 A CB 0.585 19.703 19.000 0.198 0.000 1.174 444 A HN 0.514 nan 8.150 nan 0.000 0.467 445 V N 3.075 123.017 119.914 0.046 0.000 2.384 445 V HA 0.289 4.408 4.120 -0.002 0.000 0.287 445 V C -0.401 175.657 176.094 -0.060 0.000 1.020 445 V CA -0.751 61.531 62.300 -0.030 0.000 0.850 445 V CB 1.479 33.296 31.823 -0.010 0.000 0.987 445 V HN 0.894 nan 8.190 nan 0.000 0.436 446 N N 3.251 121.877 118.700 -0.123 0.000 2.426 446 N HA 0.595 5.334 4.740 -0.002 0.000 0.257 446 N C -0.923 174.514 175.510 -0.123 0.000 1.002 446 N CA -0.212 52.774 53.050 -0.107 0.000 0.942 446 N CB 1.804 40.219 38.487 -0.120 0.000 1.112 446 N HN 0.467 nan 8.380 nan 0.000 0.499 447 V N 1.874 121.733 119.914 -0.092 0.000 2.531 447 V HA 0.331 4.450 4.120 -0.002 0.000 0.301 447 V C -0.360 175.680 176.094 -0.090 0.000 1.034 447 V CA -0.850 61.389 62.300 -0.101 0.000 0.865 447 V CB 1.638 33.400 31.823 -0.102 0.000 0.995 447 V HN 0.525 nan 8.190 nan 0.000 0.424 448 Q N 3.881 123.625 119.800 -0.093 0.000 2.296 448 Q HA 0.319 4.657 4.340 -0.002 0.000 0.257 448 Q C -0.338 175.594 176.000 -0.113 0.000 0.942 448 Q CA 0.180 55.933 55.803 -0.083 0.000 0.939 448 Q CB 0.898 29.596 28.738 -0.067 0.000 1.198 448 Q HN 0.732 nan 8.270 nan 0.000 0.429 449 N N 4.007 122.642 118.700 -0.108 0.000 2.589 449 N HA 0.157 4.896 4.740 -0.002 0.000 0.232 449 N C -0.604 174.850 175.510 -0.094 0.000 1.015 449 N CA -0.133 52.837 53.050 -0.135 0.000 0.931 449 N CB 0.406 38.815 38.487 -0.130 0.000 1.150 449 N HN 0.605 nan 8.380 nan 0.000 0.512 450 N N 0.619 119.260 118.700 -0.097 0.000 2.521 450 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 450 N C 0.291 175.770 175.510 -0.052 0.000 1.146 450 N CA 0.127 53.138 53.050 -0.064 0.000 0.893 450 N CB 0.156 38.608 38.487 -0.058 0.000 0.975 450 N HN 0.623 nan 8.380 nan 0.000 0.451 451 S N -0.370 115.294 115.700 -0.061 0.000 2.707 451 S HA 0.543 5.011 4.470 -0.002 0.000 0.276 451 S C 0.887 175.473 174.600 -0.022 0.000 1.179 451 S CA -0.573 57.605 58.200 -0.036 0.000 0.992 451 S CB 1.863 65.042 63.200 -0.034 0.000 1.030 451 S HN 0.077 nan 8.310 nan 0.000 0.554 452 A N 0.643 123.458 122.820 -0.007 0.000 2.370 452 A HA 0.548 4.866 4.320 -0.002 0.000 0.238 452 A C 0.394 177.983 177.584 0.008 0.000 1.289 452 A CA -0.418 51.619 52.037 0.000 0.000 0.885 452 A CB -0.869 18.134 19.000 0.005 0.000 0.961 452 A HN 0.672 nan 8.150 nan 0.000 0.499 453 S N -0.355 115.348 115.700 0.005 0.000 2.627 453 S HA 0.437 4.905 4.470 -0.002 0.000 0.283 453 S C -1.595 173.000 174.600 -0.010 0.000 1.127 453 S CA -0.908 57.301 58.200 0.015 0.000 0.863 453 S CB 1.153 64.371 63.200 0.031 0.000 1.121 453 S HN 0.278 nan 8.310 nan 0.000 0.479 454 D N 2.403 122.794 120.400 -0.016 0.000 2.383 454 D HA 0.273 4.912 4.640 -0.002 0.000 0.252 454 D C -0.104 176.107 176.300 -0.148 0.000 1.166 454 D CA 0.243 54.171 54.000 -0.119 0.000 0.879 454 D CB 0.449 41.164 40.800 -0.140 0.000 1.164 454 D HN 0.121 nan 8.370 nan 0.000 0.462 455 K N 1.972 122.259 120.400 -0.189 0.000 2.123 455 K HA 0.403 4.722 4.320 -0.002 0.000 0.248 455 K C 0.012 176.462 176.600 -0.250 0.000 0.969 455 K CA -0.635 55.620 56.287 -0.053 0.000 0.882 455 K CB 1.376 33.891 32.500 0.025 0.000 1.080 455 K HN 0.502 nan 8.250 nan 0.000 0.441 456 H N -0.367 118.806 119.070 0.171 0.000 2.489 456 H HA 0.553 5.107 4.556 -0.002 0.000 0.343 456 H C -0.789 174.664 175.328 0.210 0.000 1.086 456 H CA -0.819 55.283 56.048 0.091 0.000 1.198 456 H CB 2.078 31.913 29.762 0.121 0.000 1.490 456 H HN 0.640 nan 8.280 nan 0.000 0.504 457 A N 2.399 125.320 122.820 0.169 0.000 2.386 457 A HA 0.489 4.807 4.320 -0.002 0.000 0.311 457 A C -0.200 177.407 177.584 0.039 0.000 1.068 457 A CA -0.761 51.389 52.037 0.190 0.000 0.743 457 A CB 1.231 20.329 19.000 0.163 0.000 1.258 457 A HN 0.605 nan 8.150 nan 0.000 0.429 458 T N 1.753 116.354 114.554 0.078 0.000 2.771 458 T HA 0.454 4.803 4.350 -0.002 0.000 0.291 458 T C -0.079 174.534 174.700 -0.145 0.000 0.954 458 T CA -0.155 61.935 62.100 -0.017 0.000 1.045 458 T CB 0.815 69.740 68.868 0.095 0.000 0.917 458 T HN 0.429 nan 8.240 nan 0.000 0.484 459 V N 5.437 125.096 119.914 -0.424 0.000 2.432 459 V HA 0.409 4.528 4.120 -0.002 0.000 0.275 459 V C 0.403 176.289 176.094 -0.346 0.000 1.043 459 V CA -0.663 61.328 62.300 -0.514 0.000 0.925 459 V CB 0.778 31.933 31.823 -1.112 0.000 0.985 459 V HN 0.722 nan 8.190 nan 0.000 0.466 460 R N 5.219 125.666 120.500 -0.088 0.000 2.393 460 R HA 0.696 5.035 4.340 -0.002 0.000 0.315 460 R C -1.157 175.239 176.300 0.160 0.000 0.952 460 R CA -0.479 55.681 56.100 0.100 0.000 0.842 460 R CB 1.923 32.422 30.300 0.332 0.000 1.163 460 R HN 0.605 nan 8.270 nan 0.000 0.450 461 I N 3.670 124.263 120.570 0.039 0.000 2.465 461 I HA 0.448 4.617 4.170 -0.002 0.000 0.291 461 I C -0.874 175.275 176.117 0.054 0.000 1.014 461 I CA -0.597 60.752 61.300 0.082 0.000 1.093 461 I CB 1.207 39.116 38.000 -0.151 0.000 1.267 461 I HN 0.385 nan 8.210 nan 0.000 0.431 462 F N 5.719 125.865 119.950 0.328 0.000 2.603 462 F HA 0.647 5.172 4.527 -0.003 0.000 0.317 462 F C -0.701 175.233 175.800 0.223 0.000 1.066 462 F CA -0.848 57.317 58.000 0.276 0.000 0.941 462 F CB 1.959 41.158 39.000 0.332 0.000 1.291 462 F HN 0.152 nan 8.300 nan 0.000 0.472 463 L N 1.932 123.341 121.223 0.310 0.000 2.385 463 L HA 0.920 5.258 4.340 -0.002 0.000 0.273 463 L C -1.235 175.764 176.870 0.214 0.000 0.990 463 L CA -0.346 54.630 54.840 0.227 0.000 0.821 463 L CB 1.648 43.758 42.059 0.085 0.000 1.279 463 L HN 0.695 nan 8.230 nan 0.000 0.412 464 A N 5.963 128.936 122.820 0.255 0.000 2.427 464 A HA 0.866 5.185 4.320 -0.002 0.000 0.298 464 A C -2.940 174.738 177.584 0.156 0.000 1.036 464 A CA -1.389 50.733 52.037 0.141 0.000 0.701 464 A CB 1.515 20.489 19.000 -0.044 0.000 1.250 464 A HN 0.457 nan 8.150 nan 0.000 0.412 465 P HA 0.110 nan 4.420 nan 0.000 0.269 465 P C 0.015 177.104 177.300 -0.352 0.000 1.209 465 P CA 0.059 62.884 63.100 -0.459 0.000 0.776 465 P CB 1.346 32.805 31.700 -0.402 0.000 0.876 466 K N 1.617 121.674 120.400 -0.572 0.000 2.166 466 K HA 0.012 4.331 4.320 -0.002 0.000 0.201 466 K C -0.014 176.208 176.600 -0.629 0.000 1.052 466 K CA 0.930 56.778 56.287 -0.731 0.000 0.969 466 K CB 0.112 31.961 32.500 -1.084 0.000 0.761 466 K HN 0.420 nan 8.250 nan 0.000 0.459 467 Y N 0.725 120.915 120.300 -0.184 0.000 2.570 467 Y HA 0.178 4.727 4.550 -0.003 0.000 0.345 467 Y C -0.231 175.590 175.900 -0.131 0.000 1.014 467 Y CA -2.024 56.004 58.100 -0.120 0.000 1.063 467 Y CB 1.173 39.569 38.460 -0.108 0.000 1.272 467 Y HN 0.121 nan 8.280 nan 0.000 0.477 468 D N -0.559 119.885 120.400 0.073 0.000 2.447 468 D HA 0.029 4.667 4.640 -0.002 0.000 0.265 468 D C 1.057 177.354 176.300 -0.006 0.000 1.250 468 D CA -0.335 53.656 54.000 -0.014 0.000 1.046 468 D CB 0.366 41.145 40.800 -0.035 0.000 1.095 468 D HN 0.610 nan 8.370 nan 0.000 0.555 469 E N -0.072 120.113 120.200 -0.025 0.000 2.265 469 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 469 E C 1.414 178.015 176.600 0.002 0.000 0.996 469 E CA 0.928 57.322 56.400 -0.010 0.000 0.832 469 E CB -0.491 29.210 29.700 0.003 0.000 0.756 469 E HN 0.594 nan 8.360 nan 0.000 0.491 470 L N 0.039 121.270 121.223 0.014 0.000 2.653 470 L HA 0.314 4.652 4.340 -0.002 0.000 0.231 470 L C 1.244 178.098 176.870 -0.026 0.000 1.153 470 L CA 0.271 55.112 54.840 0.002 0.000 0.933 470 L CB 0.144 42.217 42.059 0.024 0.000 1.175 470 L HN 0.358 nan 8.230 nan 0.000 0.473 471 G N -0.494 108.282 108.800 -0.041 0.000 2.176 471 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 471 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 471 G C 0.175 175.033 174.900 -0.070 0.000 0.979 471 G CA -0.328 44.692 45.100 -0.134 0.000 0.641 471 G HN 0.396 nan 8.290 nan 0.000 0.530 472 N N 0.872 119.597 118.700 0.041 0.000 2.525 472 N HA 0.307 5.046 4.740 -0.002 0.000 0.271 472 N C 0.047 175.696 175.510 0.232 0.000 1.194 472 N CA -0.158 52.952 53.050 0.100 0.000 0.964 472 N CB 1.062 39.587 38.487 0.062 0.000 1.126 472 N HN 0.559 nan 8.380 nan 0.000 0.452 473 E N 1.620 121.970 120.200 0.249 0.000 2.290 473 E HA 0.127 4.476 4.350 -0.002 0.000 0.277 473 E C -0.274 176.367 176.600 0.068 0.000 1.035 473 E CA -0.421 56.104 56.400 0.209 0.000 0.873 473 E CB 0.522 30.339 29.700 0.194 0.000 1.029 473 E HN 0.398 nan 8.360 nan 0.000 0.419 474 I N 5.707 126.277 120.570 0.000 0.000 2.452 474 I HA 0.028 4.197 4.170 -0.002 0.000 0.287 474 I C 0.660 176.750 176.117 -0.045 0.000 1.079 474 I CA -0.321 60.958 61.300 -0.036 0.000 1.387 474 I CB 0.350 38.307 38.000 -0.071 0.000 1.404 474 I HN 0.317 nan 8.210 nan 0.000 0.522 475 K N 4.771 125.135 120.400 -0.061 0.000 2.180 475 K HA 0.248 4.567 4.320 -0.002 0.000 0.251 475 K C 0.988 177.516 176.600 -0.120 0.000 1.014 475 K CA -0.182 56.050 56.287 -0.092 0.000 0.913 475 K CB 0.583 33.021 32.500 -0.104 0.000 1.008 475 K HN 0.680 nan 8.250 nan 0.000 0.490 476 A N 0.891 123.630 122.820 -0.134 0.000 1.883 476 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 476 A C 1.871 179.339 177.584 -0.193 0.000 1.186 476 A CA 2.290 54.218 52.037 -0.181 0.000 0.624 476 A CB -0.562 18.334 19.000 -0.172 0.000 0.822 476 A HN 0.830 nan 8.150 nan 0.000 0.444 477 D N -0.574 119.747 120.400 -0.131 0.000 2.218 477 D HA -0.111 4.528 4.640 -0.002 0.000 0.204 477 D C 1.807 178.060 176.300 -0.077 0.000 0.976 477 D CA 1.381 55.326 54.000 -0.092 0.000 0.853 477 D CB -0.089 40.692 40.800 -0.032 0.000 0.939 477 D HN 0.672 nan 8.370 nan 0.000 0.481 478 E N -0.560 119.583 120.200 -0.095 0.000 2.371 478 E HA 0.003 4.352 4.350 -0.002 0.000 0.194 478 E C 1.936 178.449 176.600 -0.145 0.000 1.012 478 E CA 0.122 56.463 56.400 -0.097 0.000 0.860 478 E CB 0.124 29.770 29.700 -0.089 0.000 0.811 478 E HN 0.369 nan 8.360 nan 0.000 0.502 479 L N 0.825 121.923 121.223 -0.208 0.000 2.376 479 L HA -0.062 4.276 4.340 -0.002 0.000 0.219 479 L C 2.214 178.845 176.870 -0.398 0.000 1.133 479 L CA 0.570 55.222 54.840 -0.313 0.000 0.816 479 L CB -0.256 41.551 42.059 -0.419 0.000 0.933 479 L HN 0.078 nan 8.230 nan 0.000 0.449 480 R N -0.131 120.207 120.500 -0.271 0.000 2.159 480 R HA -0.114 4.224 4.340 -0.002 0.000 0.237 480 R C 1.977 178.238 176.300 -0.066 0.000 1.131 480 R CA 0.815 56.831 56.100 -0.139 0.000 0.982 480 R CB -0.205 30.097 30.300 0.003 0.000 0.868 480 R HN 0.334 nan 8.270 nan 0.000 0.453 481 R N -0.270 120.176 120.500 -0.089 0.000 2.223 481 R HA 0.035 4.373 4.340 -0.002 0.000 0.198 481 R C 1.666 177.915 176.300 -0.085 0.000 0.984 481 R CA 1.197 57.254 56.100 -0.073 0.000 1.018 481 R CB 0.179 30.413 30.300 -0.109 0.000 0.945 481 R HN 0.310 nan 8.270 nan 0.000 0.479 482 T N -2.582 111.897 114.554 -0.125 0.000 3.044 482 T HA 0.385 4.734 4.350 -0.002 0.000 0.260 482 T C 0.736 175.372 174.700 -0.107 0.000 1.019 482 T CA -0.182 61.855 62.100 -0.104 0.000 0.921 482 T CB 0.477 69.282 68.868 -0.104 0.000 1.053 482 T HN 0.066 nan 8.240 nan 0.000 0.533 483 A N 2.931 125.632 122.820 -0.199 0.000 2.451 483 A HA 0.608 4.926 4.320 -0.002 0.000 0.266 483 A C 0.432 178.090 177.584 0.123 0.000 1.119 483 A CA -0.813 51.123 52.037 -0.168 0.000 0.786 483 A CB -0.618 17.982 19.000 -0.668 0.000 1.061 483 A HN 0.778 nan 8.150 nan 0.000 0.503 484 I N 0.025 120.695 120.570 0.168 0.000 2.392 484 I HA 0.517 4.685 4.170 -0.002 0.000 0.295 484 I C 0.127 176.308 176.117 0.107 0.000 0.985 484 I CA -0.688 60.679 61.300 0.113 0.000 1.221 484 I CB 1.506 39.502 38.000 -0.007 0.000 1.366 484 I HN 0.696 nan 8.210 nan 0.000 0.467 485 E N 5.033 125.211 120.200 -0.037 0.000 2.290 485 E HA 0.230 4.578 4.350 -0.002 0.000 0.277 485 E C -0.021 176.391 176.600 -0.315 0.000 1.035 485 E CA -0.344 55.774 56.400 -0.470 0.000 0.873 485 E CB 1.223 30.739 29.700 -0.307 0.000 1.029 485 E HN 0.803 nan 8.360 nan 0.000 0.419 486 L N 3.054 124.113 121.223 -0.274 0.000 2.470 486 L HA 0.305 4.644 4.340 -0.002 0.000 0.219 486 L C 0.358 177.178 176.870 -0.085 0.000 1.071 486 L CA 0.126 54.904 54.840 -0.104 0.000 0.850 486 L CB 0.378 42.481 42.059 0.073 0.000 1.040 486 L HN 0.525 nan 8.230 nan 0.000 0.475 487 D N -0.642 119.681 120.400 -0.127 0.000 2.683 487 D HA 0.285 4.923 4.640 -0.002 0.000 0.246 487 D C -1.556 174.748 176.300 0.006 0.000 1.238 487 D CA -0.446 53.549 54.000 -0.008 0.000 0.759 487 D CB 2.253 43.129 40.800 0.127 0.000 1.349 487 D HN -0.229 nan 8.370 nan 0.000 0.426 488 K N 2.173 122.637 120.400 0.108 0.000 2.588 488 K HA 0.535 4.853 4.320 -0.002 0.000 0.250 488 K C -1.720 175.001 176.600 0.202 0.000 0.972 488 K CA -0.623 55.711 56.287 0.078 0.000 0.821 488 K CB 0.974 33.504 32.500 0.050 0.000 1.249 488 K HN 0.350 nan 8.250 nan 0.000 0.442 489 F N 0.721 120.661 119.950 -0.017 0.000 2.678 489 F HA 0.467 4.993 4.527 -0.003 0.000 0.308 489 F C -1.251 174.518 175.800 -0.051 0.000 1.118 489 F CA -1.164 56.817 58.000 -0.033 0.000 0.959 489 F CB 1.000 39.974 39.000 -0.044 0.000 1.305 489 F HN 0.202 nan 8.300 nan 0.000 0.443 490 K N 1.652 122.069 120.400 0.030 0.000 2.249 490 K HA 0.536 4.855 4.320 -0.002 0.000 0.280 490 K C -1.034 175.510 176.600 -0.093 0.000 1.033 490 K CA 0.173 56.328 56.287 -0.219 0.000 0.946 490 K CB 1.333 33.538 32.500 -0.492 0.000 1.005 490 K HN 0.987 nan 8.250 nan 0.000 0.469 491 T N 2.142 116.605 114.554 -0.152 0.000 2.896 491 T HA 0.304 4.652 4.350 -0.002 0.000 0.297 491 T C -1.622 172.982 174.700 -0.160 0.000 1.108 491 T CA -0.821 61.235 62.100 -0.073 0.000 1.004 491 T CB 1.186 70.064 68.868 0.017 0.000 1.159 491 T HN 0.543 nan 8.240 nan 0.000 0.499 492 D N 2.330 122.619 120.400 -0.186 0.000 2.185 492 D HA 0.515 5.154 4.640 -0.002 0.000 0.247 492 D C -0.588 175.484 176.300 -0.379 0.000 1.027 492 D CA -0.224 53.577 54.000 -0.331 0.000 0.861 492 D CB 1.796 42.373 40.800 -0.371 0.000 1.202 492 D HN 0.361 nan 8.370 nan 0.000 0.453 493 L N 2.104 123.073 121.223 -0.424 0.000 2.343 493 L HA 0.321 4.659 4.340 -0.002 0.000 0.278 493 L C -0.159 176.483 176.870 -0.379 0.000 0.996 493 L CA -0.708 53.929 54.840 -0.340 0.000 0.831 493 L CB 1.341 43.275 42.059 -0.208 0.000 1.232 493 L HN 0.280 nan 8.230 nan 0.000 0.413 494 H N 2.295 121.308 119.070 -0.096 0.000 2.508 494 H HA 0.318 4.873 4.556 -0.002 0.000 0.358 494 H C -2.259 173.026 175.328 -0.071 0.000 1.212 494 H CA -1.555 54.447 56.048 -0.077 0.000 1.356 494 H CB 0.557 30.285 29.762 -0.057 0.000 1.525 494 H HN 0.341 nan 8.280 nan 0.000 0.578 495 P HA 0.062 nan 4.420 nan 0.000 0.267 495 P C 0.496 177.802 177.300 0.010 0.000 1.200 495 P CA 1.136 64.241 63.100 0.009 0.000 0.772 495 P CB 0.645 32.351 31.700 0.010 0.000 0.855 496 G N 1.817 110.607 108.800 -0.016 0.000 2.484 496 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.225 496 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.225 496 G C -1.018 173.868 174.900 -0.023 0.000 1.250 496 G CA -0.687 44.403 45.100 -0.017 0.000 0.926 496 G HN 0.530 nan 8.290 nan 0.000 0.581 497 K N 1.413 121.803 120.400 -0.016 0.000 2.174 497 K HA 0.457 4.775 4.320 -0.002 0.000 0.275 497 K C -0.209 176.385 176.600 -0.010 0.000 1.015 497 K CA -0.454 55.820 56.287 -0.022 0.000 0.933 497 K CB 0.886 33.375 32.500 -0.019 0.000 1.025 497 K HN 0.560 nan 8.250 nan 0.000 0.463 498 N N 0.906 119.594 118.700 -0.020 0.000 2.242 498 N HA 0.295 5.034 4.740 -0.002 0.000 0.292 498 N C -1.344 174.158 175.510 -0.012 0.000 1.125 498 N CA -0.571 52.476 53.050 -0.006 0.000 0.783 498 N CB 2.484 40.959 38.487 -0.020 0.000 1.558 498 N HN 0.330 nan 8.380 nan 0.000 0.472 499 T N 0.813 115.370 114.554 0.006 0.000 2.840 499 T HA 0.325 4.673 4.350 -0.002 0.000 0.287 499 T C -0.156 174.561 174.700 0.029 0.000 0.991 499 T CA -0.449 61.658 62.100 0.012 0.000 0.964 499 T CB 1.474 70.353 68.868 0.019 0.000 0.954 499 T HN 0.105 nan 8.240 nan 0.000 0.438 500 V N 4.154 124.092 119.914 0.039 0.000 2.407 500 V HA 0.523 4.641 4.120 -0.002 0.000 0.278 500 V C -0.011 176.134 176.094 0.086 0.000 1.037 500 V CA -0.640 61.706 62.300 0.077 0.000 0.900 500 V CB 1.520 33.411 31.823 0.112 0.000 0.983 500 V HN 0.661 nan 8.190 nan 0.000 0.459 501 V N 5.295 125.236 119.914 0.045 0.000 2.555 501 V HA 0.757 4.875 4.120 -0.002 0.000 0.302 501 V C -0.216 175.791 176.094 -0.146 0.000 1.038 501 V CA -0.730 61.553 62.300 -0.028 0.000 0.887 501 V CB 2.064 33.855 31.823 -0.052 0.000 0.991 501 V HN 0.906 nan 8.190 nan 0.000 0.434 502 R N 2.182 122.555 120.500 -0.212 0.000 2.651 502 R HA 0.567 4.906 4.340 -0.002 0.000 0.278 502 R C -1.392 174.682 176.300 -0.376 0.000 1.010 502 R CA -0.620 55.292 56.100 -0.315 0.000 0.896 502 R CB 1.384 31.544 30.300 -0.232 0.000 1.211 502 R HN 0.856 nan 8.270 nan 0.000 0.456 503 H N 0.773 119.795 119.070 -0.079 0.000 2.463 503 H HA 0.212 4.766 4.556 -0.002 0.000 0.332 503 H C 0.879 176.097 175.328 -0.183 0.000 1.127 503 H CA 0.295 56.269 56.048 -0.123 0.000 1.238 503 H CB 2.114 31.809 29.762 -0.111 0.000 1.478 503 H HN 0.825 nan 8.280 nan 0.000 0.499 504 S N 1.827 117.344 115.700 -0.306 0.000 2.387 504 S HA -0.270 4.199 4.470 -0.002 0.000 0.230 504 S C 2.448 176.940 174.600 -0.180 0.000 1.035 504 S CA 1.482 59.406 58.200 -0.461 0.000 1.014 504 S CB -0.989 61.500 63.200 -1.185 0.000 0.836 504 S HN 0.499 nan 8.310 nan 0.000 0.466 505 L N 1.290 122.451 121.223 -0.103 0.000 2.265 505 L HA 0.063 4.402 4.340 -0.002 0.000 0.215 505 L C 2.125 178.979 176.870 -0.026 0.000 1.117 505 L CA 2.337 57.153 54.840 -0.039 0.000 0.782 505 L CB -1.579 40.457 42.059 -0.039 0.000 0.914 505 L HN 0.385 nan 8.230 nan 0.000 0.441 506 D N -0.798 119.583 120.400 -0.031 0.000 2.325 506 D HA 0.153 4.792 4.640 -0.002 0.000 0.225 506 D C 1.033 177.307 176.300 -0.043 0.000 1.096 506 D CA 0.618 54.593 54.000 -0.042 0.000 0.844 506 D CB 0.270 41.027 40.800 -0.071 0.000 0.925 506 D HN 0.527 nan 8.370 nan 0.000 0.513 507 S N 0.725 116.411 115.700 -0.023 0.000 2.593 507 S HA -0.065 4.404 4.470 -0.002 0.000 0.300 507 S C 1.557 176.142 174.600 -0.025 0.000 1.267 507 S CA -0.041 58.153 58.200 -0.010 0.000 1.065 507 S CB 0.529 63.726 63.200 -0.006 0.000 0.807 507 S HN 0.255 nan 8.310 nan 0.000 0.499 508 S N 3.325 119.009 115.700 -0.025 0.000 2.607 508 S HA -0.036 4.432 4.470 -0.002 0.000 0.224 508 S C 1.424 175.965 174.600 -0.099 0.000 0.969 508 S CA 0.458 58.638 58.200 -0.034 0.000 0.927 508 S CB -0.347 62.853 63.200 0.001 0.000 0.772 508 S HN 1.118 nan 8.310 nan 0.000 0.533 509 V N -0.198 119.602 119.914 -0.190 0.000 3.590 509 V HA 0.283 4.402 4.120 -0.002 0.000 0.265 509 V C 0.578 176.596 176.094 -0.128 0.000 1.239 509 V CA 0.545 62.618 62.300 -0.378 0.000 1.117 509 V CB -0.759 30.545 31.823 -0.865 0.000 0.818 509 V HN 0.597 nan 8.190 nan 0.000 0.451 510 T N -0.275 114.268 114.554 -0.018 0.000 2.895 510 T HA 0.678 5.026 4.350 -0.002 0.000 0.283 510 T C -0.701 174.037 174.700 0.064 0.000 1.014 510 T CA -0.604 61.535 62.100 0.065 0.000 1.037 510 T CB 2.189 71.100 68.868 0.072 0.000 1.006 510 T HN 0.252 nan 8.240 nan 0.000 0.468 511 L N 2.824 124.092 121.223 0.076 0.000 2.369 511 L HA 0.350 4.688 4.340 -0.002 0.000 0.279 511 L C 1.348 178.260 176.870 0.070 0.000 1.108 511 L CA 0.624 55.507 54.840 0.072 0.000 0.852 511 L CB 0.323 42.425 42.059 0.072 0.000 1.169 511 L HN 0.888 nan 8.230 nan 0.000 0.452 512 S N 2.881 118.627 115.700 0.077 0.000 2.383 512 S HA -0.063 4.406 4.470 -0.002 0.000 0.227 512 S C 0.043 174.743 174.600 0.167 0.000 1.026 512 S CA 1.051 59.308 58.200 0.095 0.000 0.981 512 S CB -0.312 62.931 63.200 0.072 0.000 0.818 512 S HN 0.779 nan 8.310 nan 0.000 0.472 513 H N -0.066 119.025 119.070 0.035 0.000 3.026 513 H HA 0.529 5.084 4.556 -0.002 0.000 0.352 513 H C -1.278 174.068 175.328 0.030 0.000 1.090 513 H CA -0.645 55.419 56.048 0.026 0.000 1.268 513 H CB 1.163 30.938 29.762 0.022 0.000 1.816 513 H HN -0.047 nan 8.280 nan 0.000 0.518 514 Q N 6.184 125.698 119.800 -0.477 0.000 2.381 514 Q HA 0.396 4.734 4.340 -0.002 0.000 0.263 514 Q C -2.640 173.004 176.000 -0.593 0.000 1.030 514 Q CA -2.048 53.541 55.803 -0.356 0.000 0.772 514 Q CB 1.414 30.040 28.738 -0.187 0.000 1.232 514 Q HN 0.426 nan 8.270 nan 0.000 0.476 515 P HA 0.031 nan 4.420 nan 0.000 0.271 515 P C -0.322 176.789 177.300 -0.315 0.000 1.216 515 P CA -0.100 62.741 63.100 -0.432 0.000 0.771 515 P CB 0.844 32.250 31.700 -0.491 0.000 0.864 516 T N -0.203 114.221 114.554 -0.216 0.000 2.701 516 T HA 0.086 4.435 4.350 -0.002 0.000 0.303 516 T C 1.159 175.765 174.700 -0.156 0.000 1.030 516 T CA -0.179 61.834 62.100 -0.145 0.000 1.010 516 T CB 0.007 68.838 68.868 -0.062 0.000 1.007 516 T HN 0.112 nan 8.240 nan 0.000 0.532 517 F N 0.761 120.548 119.950 -0.272 0.000 2.091 517 F HA -0.054 4.471 4.527 -0.003 0.000 0.299 517 F C 2.668 178.306 175.800 -0.271 0.000 1.103 517 F CA 2.134 59.913 58.000 -0.369 0.000 1.228 517 F CB -0.533 37.939 39.000 -0.879 0.000 0.984 517 F HN 0.658 nan 8.300 nan 0.000 0.477 518 E N 0.323 120.514 120.200 -0.016 0.000 2.072 518 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 518 E C 1.866 178.300 176.600 -0.278 0.000 0.985 518 E CA 1.439 57.746 56.400 -0.154 0.000 0.801 518 E CB -0.394 29.213 29.700 -0.155 0.000 0.750 518 E HN 0.265 nan 8.360 nan 0.000 0.452 519 D N -0.160 120.142 120.400 -0.164 0.000 2.116 519 D HA -0.178 4.461 4.640 -0.002 0.000 0.193 519 D C 1.993 178.254 176.300 -0.065 0.000 0.998 519 D CA 1.045 54.973 54.000 -0.121 0.000 0.836 519 D CB -0.263 40.467 40.800 -0.117 0.000 0.951 519 D HN 0.242 nan 8.370 nan 0.000 0.449 520 L N 0.026 121.205 121.223 -0.073 0.000 2.156 520 L HA -0.071 4.267 4.340 -0.002 0.000 0.208 520 L C 2.502 179.471 176.870 0.165 0.000 1.095 520 L CA 0.381 55.218 54.840 -0.005 0.000 0.770 520 L CB -0.217 41.787 42.059 -0.091 0.000 0.914 520 L HN 0.013 nan 8.230 nan 0.000 0.439 521 L N -1.586 119.741 121.223 0.173 0.000 2.109 521 L HA -0.112 4.226 4.340 -0.002 0.000 0.207 521 L C 1.835 179.013 176.870 0.513 0.000 1.086 521 L CA 0.773 55.793 54.840 0.299 0.000 0.760 521 L CB -0.491 41.751 42.059 0.305 0.000 0.910 521 L HN 0.321 nan 8.230 nan 0.000 0.437 522 H N -1.485 117.687 119.070 0.171 0.000 2.681 522 H HA 0.165 4.720 4.556 -0.002 0.000 0.206 522 H C 0.740 176.026 175.328 -0.070 0.000 1.531 522 H CA -0.027 56.080 56.048 0.098 0.000 1.575 522 H CB 0.117 29.905 29.762 0.044 0.000 1.559 522 H HN 0.075 nan 8.280 nan 0.000 0.804 523 G N -0.026 108.742 108.800 -0.052 0.000 4.144 523 G HA2 0.241 4.200 3.960 -0.002 0.000 0.297 523 G HA3 0.241 4.200 3.960 -0.002 0.000 0.297 523 G C 0.383 175.226 174.900 -0.095 0.000 1.090 523 G CA -0.173 44.781 45.100 -0.244 0.000 0.870 523 G HN 0.248 nan 8.290 nan 0.000 0.532 524 V N 0.118 120.014 119.914 -0.030 0.000 3.647 524 V HA 0.249 4.367 4.120 -0.002 0.000 0.279 524 V C 1.657 177.723 176.094 -0.048 0.000 1.314 524 V CA 0.760 63.044 62.300 -0.027 0.000 1.125 524 V CB 0.509 32.330 31.823 -0.003 0.000 0.907 524 V HN 0.327 nan 8.190 nan 0.000 0.434 525 G N 1.605 110.352 108.800 -0.088 0.000 4.126 525 G HA2 0.497 4.456 3.960 -0.002 0.000 0.282 525 G HA3 0.497 4.456 3.960 -0.002 0.000 0.282 525 G C 0.256 175.096 174.900 -0.099 0.000 1.221 525 G CA -0.550 44.436 45.100 -0.190 0.000 1.527 525 G HN 0.360 nan 8.290 nan 0.000 0.612 532 E N 2.298 122.471 120.200 -0.045 0.000 3.568 532 E HA 0.237 4.585 4.350 -0.002 0.000 0.213 532 E C -1.053 175.421 176.600 -0.209 0.000 1.197 532 E CA -0.076 56.214 56.400 -0.184 0.000 1.126 532 E CB 0.174 29.847 29.700 -0.045 0.000 1.285 532 E HN 0.645 nan 8.360 nan 0.000 0.418 533 Y N -2.193 117.879 120.300 -0.379 0.000 2.607 533 Y HA 0.429 4.978 4.550 -0.002 0.000 0.266 533 Y C 0.393 175.904 175.900 -0.648 0.000 1.178 533 Y CA -0.924 56.622 58.100 -0.922 0.000 1.226 533 Y CB -0.284 37.653 38.460 -0.873 0.000 1.144 533 Y HN -0.035 nan 8.280 nan 0.000 0.528 534 c N 0.141 118.472 118.600 -0.448 0.000 2.349 534 c HA 0.489 5.058 4.570 -0.002 0.000 0.361 534 c C 1.410 175.380 174.090 -0.199 0.000 1.189 534 c CA -0.216 55.927 56.329 -0.311 0.000 2.155 534 c CB 1.600 43.906 42.510 -0.340 0.000 2.336 534 c HN 0.582 nan 8.230 nan 0.000 0.540 535 S N -0.596 114.952 115.700 -0.254 0.000 2.559 535 S HA 0.046 4.514 4.470 -0.002 0.000 0.226 535 S C 0.418 174.915 174.600 -0.172 0.000 1.000 535 S CA -0.151 57.854 58.200 -0.325 0.000 0.948 535 S CB 0.065 62.770 63.200 -0.824 0.000 0.870 535 S HN 0.858 nan 8.310 nan 0.000 0.497 536 c N 2.960 121.547 118.600 -0.022 0.000 2.648 536 c HA 0.610 5.178 4.570 -0.002 0.000 0.419 536 c C 0.915 175.184 174.090 0.297 0.000 1.352 536 c CA 0.681 57.145 56.329 0.226 0.000 1.816 536 c CB -1.050 41.568 42.510 0.180 0.000 2.598 536 c HN 0.630 nan 8.230 nan 0.000 0.598 537 G N 5.424 114.531 108.800 0.511 0.000 2.358 537 G HA2 0.192 4.150 3.960 -0.002 0.000 0.301 537 G HA3 0.192 4.150 3.960 -0.002 0.000 0.301 537 G C -1.165 173.848 174.900 0.188 0.000 1.539 537 G CA -0.610 44.709 45.100 0.365 0.000 0.893 537 G HN 0.967 nan 8.290 nan 0.000 0.636 538 W N 2.330 123.549 121.300 -0.135 0.000 2.181 538 W HA 0.375 5.033 4.660 -0.003 0.000 0.335 538 W C -1.902 174.540 176.519 -0.128 0.000 1.310 538 W CA -1.172 56.033 57.345 -0.234 0.000 1.226 538 W CB 1.240 30.619 29.460 -0.134 0.000 1.155 538 W HN 0.357 nan 8.180 nan 0.000 0.565 539 P HA -0.028 nan 4.420 nan 0.000 0.271 539 P C 0.476 177.615 177.300 -0.268 0.000 1.220 539 P CA 0.460 63.300 63.100 -0.434 0.000 0.768 539 P CB 1.109 32.356 31.700 -0.754 0.000 0.848 540 S N 2.615 118.275 115.700 -0.068 0.000 2.380 540 S HA -0.219 4.249 4.470 -0.002 0.000 0.229 540 S C 1.646 176.353 174.600 0.180 0.000 1.043 540 S CA 1.609 59.863 58.200 0.089 0.000 1.038 540 S CB -1.080 62.191 63.200 0.119 0.000 0.872 540 S HN 0.688 nan 8.310 nan 0.000 0.456 541 H N 0.191 119.324 119.070 0.104 0.000 2.546 541 H HA 0.164 4.718 4.556 -0.003 0.000 0.277 541 H C 1.036 176.522 175.328 0.262 0.000 1.004 541 H CA 0.602 56.736 56.048 0.144 0.000 1.231 541 H CB -0.340 29.417 29.762 -0.009 0.000 1.382 541 H HN 0.372 nan 8.280 nan 0.000 0.580 542 L N 1.248 122.470 121.223 -0.001 0.000 3.017 542 L HA 0.107 4.445 4.340 -0.002 0.000 0.255 542 L C 1.640 178.755 176.870 0.408 0.000 1.247 542 L CA -0.256 54.726 54.840 0.236 0.000 1.038 542 L CB 0.400 42.535 42.059 0.127 0.000 1.380 542 L HN 0.078 nan 8.230 nan 0.000 0.548 543 L N 0.612 122.000 121.223 0.275 0.000 2.046 543 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 543 L C 0.863 177.777 176.870 0.073 0.000 1.077 543 L CA 1.604 56.536 54.840 0.154 0.000 0.747 543 L CB 0.173 42.222 42.059 -0.016 0.000 0.896 543 L HN 0.148 nan 8.230 nan 0.000 0.432 544 V N -4.759 115.173 119.914 0.030 0.000 2.960 544 V HA 0.648 4.767 4.120 -0.002 0.000 0.315 544 V C -2.467 173.647 176.094 0.035 0.000 1.087 544 V CA -2.299 59.985 62.300 -0.027 0.000 0.982 544 V CB 0.661 32.411 31.823 -0.121 0.000 1.039 544 V HN -0.054 nan 8.190 nan 0.000 0.437 545 P HA 0.150 nan 4.420 nan 0.000 0.270 545 P C 0.568 177.901 177.300 0.055 0.000 1.227 545 P CA -0.211 62.901 63.100 0.019 0.000 0.788 545 P CB 0.555 32.256 31.700 0.003 0.000 0.926 546 K N 1.194 121.645 120.400 0.085 0.000 2.097 546 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 546 K C 1.169 177.818 176.600 0.082 0.000 1.049 546 K CA 1.461 57.771 56.287 0.038 0.000 0.933 546 K CB -0.903 31.497 32.500 -0.166 0.000 0.717 546 K HN 0.742 nan 8.250 nan 0.000 0.442 547 G N 0.891 109.755 108.800 0.106 0.000 2.575 547 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.267 547 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.267 547 G C -0.648 174.316 174.900 0.107 0.000 1.264 547 G CA 0.274 45.474 45.100 0.167 0.000 0.935 547 G HN 0.721 nan 8.290 nan 0.000 0.568 548 N N -1.990 116.805 118.700 0.157 0.000 3.020 548 N HA 0.518 5.257 4.740 -0.002 0.000 0.248 548 N C 1.167 176.804 175.510 0.212 0.000 1.480 548 N CA -0.048 53.096 53.050 0.156 0.000 0.874 548 N CB 0.438 38.975 38.487 0.084 0.000 1.433 548 N HN 1.593 nan 8.380 nan 0.000 0.530 549 I N -3.483 117.215 120.570 0.213 0.000 2.264 549 I HA -0.090 4.079 4.170 -0.002 0.000 0.248 549 I C 1.966 178.159 176.117 0.126 0.000 1.111 549 I CA 1.979 63.390 61.300 0.186 0.000 1.382 549 I CB -0.656 37.440 38.000 0.159 0.000 1.060 549 I HN 0.621 nan 8.210 nan 0.000 0.418 550 K N 1.925 122.384 120.400 0.099 0.000 2.211 550 K HA 0.245 4.564 4.320 -0.002 0.000 0.203 550 K C 1.347 177.994 176.600 0.079 0.000 1.050 550 K CA 1.200 57.532 56.287 0.075 0.000 0.945 550 K CB -1.484 31.047 32.500 0.053 0.000 0.732 550 K HN 1.154 nan 8.250 nan 0.000 0.451 551 G N -0.031 108.826 108.800 0.095 0.000 3.238 551 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.684 551 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.684 551 G C -0.411 174.539 174.900 0.084 0.000 1.156 551 G CA -0.082 45.067 45.100 0.082 0.000 1.048 551 G HN 0.653 nan 8.290 nan 0.000 0.462 552 M N 2.093 121.765 119.600 0.119 0.000 2.209 552 M HA 0.435 4.913 4.480 -0.002 0.000 0.355 552 M C 0.526 176.894 176.300 0.113 0.000 1.171 552 M CA -0.512 54.848 55.300 0.099 0.000 1.069 552 M CB 0.618 33.298 32.600 0.133 0.000 1.622 552 M HN 0.535 nan 8.290 nan 0.000 0.459 553 E N 3.687 123.882 120.200 -0.008 0.000 2.289 553 E HA 0.208 4.557 4.350 -0.002 0.000 0.278 553 E C -1.808 174.634 176.600 -0.264 0.000 1.032 553 E CA 0.064 56.436 56.400 -0.047 0.000 0.854 553 E CB 0.951 30.624 29.700 -0.044 0.000 1.046 553 E HN 0.507 nan 8.360 nan 0.000 0.409 554 Y N 0.576 120.783 120.300 -0.156 0.000 2.512 554 Y HA 0.178 4.727 4.550 -0.002 0.000 0.348 554 Y C 0.172 175.966 175.900 -0.176 0.000 0.990 554 Y CA -0.954 57.046 58.100 -0.167 0.000 1.033 554 Y CB 1.414 39.835 38.460 -0.066 0.000 1.259 554 Y HN 0.469 nan 8.280 nan 0.000 0.461 555 H N 3.478 122.609 119.070 0.102 0.000 2.819 555 H HA 0.140 4.694 4.556 -0.003 0.000 0.303 555 H C -0.749 174.691 175.328 0.186 0.000 1.058 555 H CA -0.254 55.855 56.048 0.103 0.000 1.471 555 H CB 1.263 31.063 29.762 0.063 0.000 1.480 555 H HN 0.384 nan 8.280 nan 0.000 0.517 556 L N 5.737 127.141 121.223 0.302 0.000 2.260 556 L HA 0.237 4.576 4.340 -0.002 0.000 0.289 556 L C -1.097 175.991 176.870 0.362 0.000 1.057 556 L CA -0.390 54.627 54.840 0.296 0.000 0.811 556 L CB -0.022 42.175 42.059 0.229 0.000 1.184 556 L HN 0.372 nan 8.230 nan 0.000 0.429 557 F N 5.860 125.961 119.950 0.252 0.000 2.458 557 F HA 0.731 5.257 4.527 -0.002 0.000 0.336 557 F C -0.997 174.963 175.800 0.266 0.000 1.114 557 F CA -0.569 57.593 58.000 0.271 0.000 0.987 557 F CB 1.470 40.678 39.000 0.348 0.000 1.130 557 F HN 0.211 nan 8.300 nan 0.000 0.458 558 V N 7.670 127.399 119.914 -0.309 0.000 2.656 558 V HA 0.496 4.615 4.120 -0.002 0.000 0.307 558 V C -0.543 175.247 176.094 -0.506 0.000 1.051 558 V CA -0.769 61.399 62.300 -0.220 0.000 0.893 558 V CB 1.810 33.581 31.823 -0.087 0.000 0.999 558 V HN 0.916 nan 8.190 nan 0.000 0.426 559 M N 4.791 124.242 119.600 -0.248 0.000 2.457 559 M HA 0.690 5.169 4.480 -0.002 0.000 0.300 559 M C -2.326 173.950 176.300 -0.041 0.000 1.141 559 M CA -0.703 54.493 55.300 -0.174 0.000 0.901 559 M CB 2.063 34.674 32.600 0.018 0.000 1.687 559 M HN 0.509 nan 8.290 nan 0.000 0.449 560 L N 3.433 124.658 121.223 0.003 0.000 2.322 560 L HA 0.703 5.042 4.340 -0.002 0.000 0.281 560 L C 0.014 176.992 176.870 0.180 0.000 1.014 560 L CA -0.082 54.805 54.840 0.079 0.000 0.815 560 L CB 2.147 44.265 42.059 0.099 0.000 1.247 560 L HN 0.812 nan 8.230 nan 0.000 0.421 561 T N -2.491 112.103 114.554 0.067 0.000 2.930 561 T HA 0.404 4.752 4.350 -0.002 0.000 0.290 561 T C -0.531 173.863 174.700 -0.510 0.000 1.052 561 T CA -0.915 61.087 62.100 -0.164 0.000 1.017 561 T CB 1.614 70.410 68.868 -0.120 0.000 1.137 561 T HN 0.381 nan 8.240 nan 0.000 0.511 562 D N 0.330 120.098 120.400 -1.054 0.000 2.346 562 D HA 0.036 4.674 4.640 -0.002 0.000 0.260 562 D C 0.240 176.359 176.300 -0.300 0.000 1.252 562 D CA -0.445 52.975 54.000 -0.965 0.000 0.895 562 D CB 0.378 40.601 40.800 -0.962 0.000 1.097 562 D HN 0.683 nan 8.370 nan 0.000 0.489 563 W N 4.135 125.291 121.300 -0.240 0.000 2.392 563 W HA -0.136 4.522 4.660 -0.003 0.000 0.279 563 W C 1.304 177.748 176.519 -0.126 0.000 1.225 563 W CA 0.819 58.086 57.345 -0.131 0.000 1.233 563 W CB 0.270 29.711 29.460 -0.032 0.000 1.122 563 W HN 0.425 nan 8.180 nan 0.000 0.561 564 D N -0.296 120.017 120.400 -0.144 0.000 2.269 564 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 564 D C 1.653 177.764 176.300 -0.314 0.000 0.963 564 D CA 1.202 55.024 54.000 -0.298 0.000 0.864 564 D CB -0.171 40.568 40.800 -0.102 0.000 0.936 564 D HN 0.318 nan 8.370 nan 0.000 0.505 565 K N 0.191 120.423 120.400 -0.280 0.000 2.323 565 K HA 0.003 4.321 4.320 -0.002 0.000 0.197 565 K C 1.075 177.492 176.600 -0.305 0.000 1.043 565 K CA 0.382 56.511 56.287 -0.264 0.000 0.997 565 K CB 0.543 32.900 32.500 -0.238 0.000 0.807 565 K HN -0.034 nan 8.250 nan 0.000 0.497 566 D N 1.678 121.863 120.400 -0.359 0.000 2.213 566 D HA -0.073 4.565 4.640 -0.002 0.000 0.205 566 D C 0.384 176.465 176.300 -0.365 0.000 0.961 566 D CA 0.724 54.529 54.000 -0.325 0.000 0.853 566 D CB 0.116 40.774 40.800 -0.238 0.000 0.967 566 D HN 0.269 nan 8.370 nan 0.000 0.496 567 K N 1.146 121.187 120.400 -0.599 0.000 2.326 567 K HA 0.296 4.614 4.320 -0.002 0.000 0.275 567 K C 0.081 176.484 176.600 -0.327 0.000 1.018 567 K CA -0.313 55.607 56.287 -0.612 0.000 0.962 567 K CB 1.612 33.425 32.500 -1.146 0.000 0.953 567 K HN -0.275 nan 8.250 nan 0.000 0.475 574 V N 1.631 121.482 119.914 -0.105 0.000 2.495 574 V HA 0.937 5.055 4.120 -0.002 0.000 0.298 574 V C 0.528 176.543 176.094 -0.132 0.000 1.031 574 V CA -0.687 61.508 62.300 -0.175 0.000 0.871 574 V CB 1.101 32.710 31.823 -0.356 0.000 0.988 574 V HN 0.871 nan 8.190 nan 0.000 0.432 575 A N 2.105 124.851 122.820 -0.124 0.000 2.279 575 A HA 0.589 4.907 4.320 -0.002 0.000 0.303 575 A C 0.595 178.026 177.584 -0.255 0.000 1.108 575 A CA -0.052 51.876 52.037 -0.182 0.000 0.830 575 A CB 0.295 19.197 19.000 -0.163 0.000 1.106 575 A HN 1.583 nan 8.150 nan 0.000 0.493 576 c N -0.106 118.291 118.600 -0.338 0.000 4.209 576 c HA -0.107 4.462 4.570 -0.002 0.000 0.305 576 c C 1.213 175.200 174.090 -0.172 0.000 1.339 576 c CA 0.663 56.804 56.329 -0.312 0.000 2.062 576 c CB -3.299 38.971 42.510 -0.400 0.000 1.307 576 c HN 1.575 nan 8.230 nan 0.000 0.706 577 V N -3.033 116.801 119.914 -0.133 0.000 3.319 577 V HA 0.229 4.347 4.120 -0.002 0.000 0.317 577 V C 1.539 177.601 176.094 -0.053 0.000 1.411 577 V CA 1.364 63.612 62.300 -0.087 0.000 1.112 577 V CB 0.331 32.093 31.823 -0.102 0.000 1.031 577 V HN 0.537 nan 8.190 nan 0.000 0.448 578 D N 3.150 123.521 120.400 -0.050 0.000 2.149 578 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 578 D C 1.438 177.740 176.300 0.002 0.000 0.990 578 D CA 2.062 56.050 54.000 -0.021 0.000 0.839 578 D CB 0.145 40.936 40.800 -0.014 0.000 0.948 578 D HN 0.635 nan 8.370 nan 0.000 0.460 579 A N -0.483 122.352 122.820 0.026 0.000 2.793 579 A HA 0.394 4.712 4.320 -0.002 0.000 0.301 579 A C 1.748 179.384 177.584 0.087 0.000 1.172 579 A CA -0.053 52.020 52.037 0.060 0.000 0.973 579 A CB -0.047 19.034 19.000 0.135 0.000 1.164 579 A HN 0.082 nan 8.150 nan 0.000 0.542 580 V N -0.587 119.348 119.914 0.035 0.000 2.317 580 V HA -0.284 3.835 4.120 -0.002 0.000 0.251 580 V C 2.489 178.651 176.094 0.114 0.000 1.065 580 V CA 2.644 64.958 62.300 0.023 0.000 1.049 580 V CB -1.352 30.416 31.823 -0.093 0.000 0.651 580 V HN 0.534 nan 8.190 nan 0.000 0.450 581 S N -1.150 114.617 115.700 0.111 0.000 2.374 581 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 581 S C 1.848 176.813 174.600 0.609 0.000 1.037 581 S CA 1.980 60.336 58.200 0.260 0.000 1.024 581 S CB -0.373 62.842 63.200 0.026 0.000 0.861 581 S HN 0.673 nan 8.310 nan 0.000 0.456 582 Y N -1.121 119.358 120.300 0.299 0.000 2.507 582 Y HA 0.286 4.835 4.550 -0.002 0.000 0.263 582 Y C 1.945 178.141 175.900 0.493 0.000 1.093 582 Y CA -1.154 57.142 58.100 0.327 0.000 1.285 582 Y CB -0.473 38.119 38.460 0.219 0.000 1.115 582 Y HN 0.289 nan 8.280 nan 0.000 0.533 583 c N -1.115 117.837 118.600 0.586 0.000 3.392 583 c HA 0.626 5.194 4.570 -0.002 0.000 0.301 583 c C 1.530 175.890 174.090 0.450 0.000 1.354 583 c CA 0.108 56.754 56.329 0.528 0.000 1.732 583 c CB -0.512 42.221 42.510 0.372 0.000 2.269 583 c HN 0.722 nan 8.230 nan 0.000 0.673 584 G N 1.475 110.530 108.800 0.425 0.000 2.601 584 G HA2 0.228 4.187 3.960 -0.002 0.000 0.252 584 G HA3 0.228 4.187 3.960 -0.002 0.000 0.252 584 G C -0.435 174.542 174.900 0.128 0.000 1.294 584 G CA 0.024 45.329 45.100 0.341 0.000 0.912 584 G HN 1.310 nan 8.290 nan 0.000 0.574 585 A N -0.698 122.178 122.820 0.094 0.000 2.454 585 A HA 0.844 5.163 4.320 -0.002 0.000 0.302 585 A C 0.247 177.829 177.584 -0.004 0.000 1.079 585 A CA 0.396 52.432 52.037 -0.003 0.000 0.731 585 A CB 1.537 20.524 19.000 -0.022 0.000 1.299 585 A HN 1.205 nan 8.150 nan 0.000 0.413 586 R N 1.076 121.530 120.500 -0.078 0.000 2.389 586 R HA 0.252 4.591 4.340 -0.002 0.000 0.295 586 R C -0.613 175.691 176.300 0.007 0.000 1.075 586 R CA 0.466 56.508 56.100 -0.097 0.000 1.005 586 R CB 0.163 30.367 30.300 -0.161 0.000 0.987 586 R HN 0.809 nan 8.270 nan 0.000 0.452 587 D N 1.808 122.207 120.400 -0.001 0.000 2.686 587 D HA -0.256 4.382 4.640 -0.002 0.000 0.235 587 D C -1.627 174.741 176.300 0.113 0.000 1.160 587 D CA 1.430 55.460 54.000 0.050 0.000 0.645 587 D CB -0.923 39.919 40.800 0.071 0.000 1.039 587 D HN 0.640 nan 8.370 nan 0.000 0.423 588 H N -0.233 118.836 119.070 -0.002 0.000 3.094 588 H HA 0.256 4.811 4.556 -0.002 0.000 0.346 588 H C -0.447 174.902 175.328 0.034 0.000 1.238 588 H CA -0.725 55.330 56.048 0.012 0.000 1.209 588 H CB 1.111 30.870 29.762 -0.006 0.000 1.911 588 H HN -0.059 nan 8.280 nan 0.000 0.540 589 K N 2.386 122.557 120.400 -0.381 0.000 2.355 589 K HA -0.036 4.283 4.320 -0.002 0.000 0.270 589 K C -0.435 176.261 176.600 0.160 0.000 1.003 589 K CA -0.145 56.099 56.287 -0.072 0.000 0.957 589 K CB 0.562 32.991 32.500 -0.120 0.000 0.939 589 K HN 0.339 nan 8.250 nan 0.000 0.482 590 Y N 4.854 125.198 120.300 0.073 0.000 2.804 590 Y HA -0.030 4.518 4.550 -0.002 0.000 0.338 590 Y C -1.560 174.393 175.900 0.089 0.000 1.252 590 Y CA -1.351 56.808 58.100 0.098 0.000 1.576 590 Y CB 0.485 38.982 38.460 0.062 0.000 1.223 590 Y HN 0.420 nan 8.280 nan 0.000 0.536 591 P HA 0.053 nan 4.420 nan 0.000 0.254 591 P C -1.144 176.114 177.300 -0.070 0.000 1.631 591 P CA 0.504 63.578 63.100 -0.043 0.000 0.861 591 P CB 0.014 31.690 31.700 -0.040 0.000 1.663 592 D N -0.234 120.165 120.400 -0.002 0.000 2.738 592 D HA 0.122 4.760 4.640 -0.002 0.000 0.218 592 D C 0.688 177.021 176.300 0.055 0.000 1.345 592 D CA -0.500 53.506 54.000 0.009 0.000 0.943 592 D CB 1.460 42.287 40.800 0.045 0.000 1.514 592 D HN -0.300 nan 8.370 nan 0.000 0.585 593 K N 1.501 121.865 120.400 -0.060 0.000 2.217 593 K HA 0.023 4.342 4.320 -0.002 0.000 0.202 593 K C 0.700 177.226 176.600 -0.122 0.000 1.051 593 K CA 0.336 56.573 56.287 -0.083 0.000 0.952 593 K CB 0.191 32.607 32.500 -0.140 0.000 0.736 593 K HN 0.240 nan 8.250 nan 0.000 0.453 594 K N 1.611 121.891 120.400 -0.200 0.000 2.440 594 K HA 0.057 4.375 4.320 -0.002 0.000 0.270 594 K C -2.461 174.064 176.600 -0.124 0.000 0.980 594 K CA -1.440 54.656 56.287 -0.319 0.000 0.953 594 K CB -0.304 31.846 32.500 -0.583 0.000 0.925 594 K HN -0.118 nan 8.250 nan 0.000 0.497 595 P HA 0.014 nan 4.420 nan 0.000 0.266 595 P C -0.159 177.146 177.300 0.007 0.000 1.195 595 P CA 0.389 63.505 63.100 0.028 0.000 0.768 595 P CB 0.359 32.150 31.700 0.152 0.000 0.838 596 M N 2.316 121.837 119.600 -0.133 0.000 2.217 596 M HA 0.237 4.716 4.480 -0.002 0.000 0.352 596 M C 1.369 177.358 176.300 -0.519 0.000 1.376 596 M CA 0.952 55.970 55.300 -0.469 0.000 1.107 596 M CB -0.303 31.909 32.600 -0.647 0.000 1.723 596 M HN 0.773 nan 8.290 nan 0.000 0.461 597 G N 3.261 111.794 108.800 -0.446 0.000 2.157 597 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.239 597 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.239 597 G C -0.115 174.905 174.900 0.201 0.000 0.982 597 G CA -0.541 44.648 45.100 0.149 0.000 0.650 597 G HN 0.689 nan 8.290 nan 0.000 0.527 598 F N 2.981 122.942 119.950 0.019 0.000 2.607 598 F HA 0.444 4.970 4.527 -0.002 0.000 0.374 598 F C -0.454 175.207 175.800 -0.231 0.000 1.104 598 F CA -0.783 57.169 58.000 -0.080 0.000 1.296 598 F CB 0.942 39.894 39.000 -0.079 0.000 1.085 598 F HN -0.018 nan 8.300 nan 0.000 0.584 599 P HA 0.023 nan 4.420 nan 0.000 0.253 599 P C -0.033 176.741 177.300 -0.876 0.000 1.459 599 P CA 0.589 62.817 63.100 -1.452 0.000 0.908 599 P CB -0.330 30.588 31.700 -1.303 0.000 1.470 600 F N 0.970 120.699 119.950 -0.368 0.000 2.639 600 F HA 0.110 4.635 4.527 -0.002 0.000 0.302 600 F C 1.683 177.406 175.800 -0.129 0.000 1.097 600 F CA -0.394 57.401 58.000 -0.342 0.000 1.294 600 F CB -0.053 38.656 39.000 -0.484 0.000 1.027 600 F HN -0.027 nan 8.300 nan 0.000 0.550 601 D N -0.571 119.891 120.400 0.103 0.000 2.354 601 D HA 0.003 4.642 4.640 -0.002 0.000 0.209 601 D C 0.764 177.057 176.300 -0.013 0.000 1.015 601 D CA 0.290 54.365 54.000 0.126 0.000 0.867 601 D CB 0.356 41.268 40.800 0.186 0.000 0.933 601 D HN 0.204 nan 8.370 nan 0.000 0.520 602 R N 0.483 120.916 120.500 -0.110 0.000 2.828 602 R HA 0.484 4.823 4.340 -0.002 0.000 0.264 602 R C -2.668 173.487 176.300 -0.241 0.000 1.022 602 R CA -2.030 53.901 56.100 -0.282 0.000 1.021 602 R CB 1.233 31.189 30.300 -0.574 0.000 1.163 602 R HN -0.081 nan 8.270 nan 0.000 0.494 603 P HA 0.053 nan 4.420 nan 0.000 0.265 603 P C -0.662 176.484 177.300 -0.257 0.000 1.193 603 P CA 0.456 63.428 63.100 -0.212 0.000 0.765 603 P CB 0.416 32.007 31.700 -0.183 0.000 0.823 604 I N 3.920 124.390 120.570 -0.165 0.000 2.330 604 I HA 0.166 4.335 4.170 -0.002 0.000 0.289 604 I C 0.358 176.485 176.117 0.017 0.000 1.001 604 I CA -0.659 60.551 61.300 -0.150 0.000 1.193 604 I CB 0.816 38.637 38.000 -0.297 0.000 1.345 604 I HN 0.319 nan 8.210 nan 0.000 0.461 605 H N 4.366 123.428 119.070 -0.013 0.000 2.652 605 H HA 0.420 4.975 4.556 -0.003 0.000 0.233 605 H C -0.230 175.104 175.328 0.011 0.000 1.762 605 H CA -0.132 55.908 56.048 -0.012 0.000 1.285 605 H CB 0.327 30.086 29.762 -0.006 0.000 1.668 605 H HN 0.455 nan 8.280 nan 0.000 0.550 606 T N -0.416 114.196 114.554 0.097 0.000 2.886 606 T HA 0.090 4.438 4.350 -0.002 0.000 0.330 606 T C 0.890 175.582 174.700 -0.014 0.000 1.488 606 T CA -0.587 61.551 62.100 0.065 0.000 1.054 606 T CB 1.822 70.765 68.868 0.125 0.000 1.348 606 T HN 0.532 nan 8.240 nan 0.000 0.489 607 E N 0.793 120.945 120.200 -0.080 0.000 2.102 607 E HA 0.028 4.376 4.350 -0.002 0.000 0.190 607 E C -0.091 176.336 176.600 -0.288 0.000 0.971 607 E CA 0.459 56.717 56.400 -0.237 0.000 0.821 607 E CB 0.234 29.702 29.700 -0.388 0.000 0.777 607 E HN 0.578 nan 8.360 nan 0.000 0.460 608 H N 0.063 119.135 119.070 0.003 0.000 2.457 608 H HA 0.087 4.642 4.556 -0.002 0.000 0.335 608 H C 0.751 176.074 175.328 -0.009 0.000 1.115 608 H CA -0.382 55.660 56.048 -0.011 0.000 1.219 608 H CB 2.091 31.856 29.762 0.006 0.000 1.471 608 H HN 0.117 nan 8.280 nan 0.000 0.491 609 I N 2.858 123.457 120.570 0.047 0.000 2.493 609 I HA -0.237 3.932 4.170 -0.002 0.000 0.254 609 I C 2.131 178.319 176.117 0.119 0.000 1.160 609 I CA 1.222 62.532 61.300 0.016 0.000 1.445 609 I CB -0.235 37.663 38.000 -0.169 0.000 1.086 609 I HN 0.597 nan 8.210 nan 0.000 0.433 610 S N -0.859 114.888 115.700 0.077 0.000 2.474 610 S HA -0.112 4.357 4.470 -0.002 0.000 0.235 610 S C 1.454 176.109 174.600 0.091 0.000 0.997 610 S CA 1.109 59.343 58.200 0.056 0.000 0.949 610 S CB -0.499 62.700 63.200 -0.002 0.000 0.766 610 S HN 0.480 nan 8.310 nan 0.000 0.517 611 D N 0.089 120.574 120.400 0.142 0.000 2.350 611 D HA 0.187 4.825 4.640 -0.002 0.000 0.213 611 D C 0.984 177.395 176.300 0.185 0.000 1.031 611 D CA 0.059 54.143 54.000 0.139 0.000 0.861 611 D CB -0.212 40.676 40.800 0.147 0.000 0.926 611 D HN 0.484 nan 8.370 nan 0.000 0.520 612 F N 1.384 121.361 119.950 0.045 0.000 2.456 612 F HA 0.117 4.643 4.527 -0.002 0.000 0.298 612 F C 0.589 176.415 175.800 0.043 0.000 1.104 612 F CA 0.278 58.301 58.000 0.038 0.000 1.435 612 F CB 0.073 39.088 39.000 0.026 0.000 1.078 612 F HN -0.231 nan 8.300 nan 0.000 0.546 613 L N 1.645 122.892 121.223 0.039 0.000 2.349 613 L HA 0.251 4.589 4.340 -0.002 0.000 0.275 613 L C 0.764 177.568 176.870 -0.109 0.000 1.115 613 L CA -0.432 54.373 54.840 -0.058 0.000 0.820 613 L CB 0.831 42.898 42.059 0.013 0.000 1.135 613 L HN 0.094 nan 8.230 nan 0.000 0.445 614 T N -1.682 112.757 114.554 -0.191 0.000 2.922 614 T HA 0.235 4.584 4.350 -0.002 0.000 0.281 614 T C 0.720 175.370 174.700 -0.083 0.000 1.005 614 T CA -0.734 61.264 62.100 -0.171 0.000 0.982 614 T CB 1.081 69.708 68.868 -0.402 0.000 1.158 614 T HN 0.525 nan 8.240 nan 0.000 0.566 615 N N 0.851 119.525 118.700 -0.044 0.000 2.396 615 N HA -0.058 4.681 4.740 -0.002 0.000 0.180 615 N C 1.103 176.600 175.510 -0.022 0.000 1.028 615 N CA 0.493 53.538 53.050 -0.008 0.000 0.893 615 N CB -0.088 38.404 38.487 0.007 0.000 0.967 615 N HN 0.655 nan 8.380 nan 0.000 0.440 616 N N 0.698 119.371 118.700 -0.045 0.000 2.346 616 N HA 0.050 4.789 4.740 -0.002 0.000 0.225 616 N C -0.554 174.914 175.510 -0.069 0.000 1.144 616 N CA 0.173 53.203 53.050 -0.033 0.000 0.837 616 N CB 0.246 38.756 38.487 0.039 0.000 1.069 616 N HN 0.195 nan 8.380 nan 0.000 0.487 617 M N 0.193 119.736 119.600 -0.095 0.000 2.572 617 M HA 0.504 4.982 4.480 -0.002 0.000 0.299 617 M C -1.726 174.523 176.300 -0.085 0.000 1.205 617 M CA -0.869 54.303 55.300 -0.214 0.000 0.876 617 M CB 2.686 35.154 32.600 -0.220 0.000 1.728 617 M HN -0.037 nan 8.290 nan 0.000 0.458 618 F N 1.533 121.275 119.950 -0.347 0.000 2.641 618 F HA 0.659 5.185 4.527 -0.002 0.000 0.308 618 F C -1.933 173.796 175.800 -0.119 0.000 1.105 618 F CA -0.636 57.266 58.000 -0.163 0.000 0.964 618 F CB 1.510 40.442 39.000 -0.114 0.000 1.294 618 F HN 0.437 nan 8.300 nan 0.000 0.442 619 I N 4.567 124.886 120.570 -0.418 0.000 2.406 619 I HA 0.345 4.513 4.170 -0.002 0.000 0.290 619 I C -1.088 174.983 176.117 -0.078 0.000 0.999 619 I CA -0.938 60.321 61.300 -0.069 0.000 1.124 619 I CB 1.945 39.959 38.000 0.022 0.000 1.289 619 I HN 0.402 nan 8.210 nan 0.000 0.441 620 K N 5.062 125.583 120.400 0.202 0.000 2.206 620 K HA 0.324 4.642 4.320 -0.002 0.000 0.264 620 K C -1.027 175.665 176.600 0.154 0.000 0.967 620 K CA -0.504 55.917 56.287 0.223 0.000 0.844 620 K CB 0.999 33.671 32.500 0.286 0.000 1.099 620 K HN 0.293 nan 8.250 nan 0.000 0.441 621 D N 4.484 124.945 120.400 0.102 0.000 2.343 621 D HA 0.205 4.844 4.640 -0.002 0.000 0.255 621 D C 0.219 176.550 176.300 0.051 0.000 1.187 621 D CA 0.077 54.111 54.000 0.057 0.000 0.875 621 D CB 0.279 41.089 40.800 0.018 0.000 1.136 621 D HN 0.573 nan 8.370 nan 0.000 0.469 622 I N -1.866 118.735 120.570 0.052 0.000 3.067 622 I HA 0.586 4.755 4.170 -0.002 0.000 0.312 622 I C -0.403 175.741 176.117 0.046 0.000 1.073 622 I CA -1.070 60.245 61.300 0.025 0.000 1.016 622 I CB 2.067 40.057 38.000 -0.016 0.000 1.227 622 I HN -0.140 nan 8.210 nan 0.000 0.456 623 K N 2.564 122.972 120.400 0.013 0.000 2.318 623 K HA 0.681 5.000 4.320 -0.002 0.000 0.249 623 K C -1.346 175.257 176.600 0.006 0.000 0.942 623 K CA -0.672 55.643 56.287 0.047 0.000 0.808 623 K CB 2.598 35.111 32.500 0.022 0.000 1.189 623 K HN 0.518 nan 8.250 nan 0.000 0.428 624 I N 2.271 122.888 120.570 0.078 0.000 2.406 624 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 624 I C -0.650 175.514 176.117 0.079 0.000 0.999 624 I CA -0.737 60.570 61.300 0.013 0.000 1.124 624 I CB 1.819 39.801 38.000 -0.030 0.000 1.289 624 I HN 0.409 nan 8.210 nan 0.000 0.441 625 K N 6.602 127.036 120.400 0.057 0.000 2.502 625 K HA 0.405 4.723 4.320 -0.002 0.000 0.254 625 K C -1.370 175.382 176.600 0.253 0.000 0.947 625 K CA -0.524 55.845 56.287 0.136 0.000 0.834 625 K CB 1.608 34.149 32.500 0.068 0.000 1.112 625 K HN 0.390 nan 8.250 nan 0.000 0.427 626 F N 2.817 122.839 119.950 0.119 0.000 2.375 626 F HA 0.443 4.969 4.527 -0.002 0.000 0.333 626 F C -0.132 175.757 175.800 0.148 0.000 1.104 626 F CA 0.258 58.333 58.000 0.126 0.000 1.149 626 F CB 0.740 39.777 39.000 0.061 0.000 1.190 626 F HN 0.712 nan 8.300 nan 0.000 0.533 627 H N 2.765 121.440 119.070 -0.658 0.000 2.539 627 H HA 0.727 5.282 4.556 -0.002 0.000 0.332 627 H C -0.035 174.815 175.328 -0.798 0.000 1.031 627 H CA -0.511 55.258 56.048 -0.465 0.000 1.206 627 H CB 0.286 29.916 29.762 -0.221 0.000 1.446 627 H HN 1.071 nan 8.280 nan 0.000 0.496 628 E N 0.000 119.972 120.200 -0.381 0.000 2.725 628 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 628 E CA 0.000 56.301 56.400 -0.164 0.000 0.976 628 E CB 0.000 29.727 29.700 0.045 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440