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 1f1h_1_K DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.465 174.600 -0.226 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 A N 1.291 123.769 122.820 -0.569 0.000 1.894 2 A HA -0.225 4.093 4.320 -0.003 0.000 0.220 2 A C 2.045 179.357 177.584 -0.453 0.000 1.237 2 A CA 3.096 54.502 52.037 -1.052 0.000 0.660 2 A CB -2.019 16.404 19.000 -0.961 0.000 0.835 2 A HN 1.265 nan 8.150 nan 0.000 0.461 3 E N -0.523 119.544 120.200 -0.221 0.000 2.058 3 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 3 E C 1.955 178.548 176.600 -0.011 0.000 0.997 3 E CA 2.148 58.497 56.400 -0.086 0.000 0.801 3 E CB -0.768 28.904 29.700 -0.047 0.000 0.746 3 E HN 0.807 nan 8.360 nan 0.000 0.450 4 H N -0.125 118.897 119.070 -0.081 0.000 2.353 4 H HA -0.078 4.476 4.556 -0.003 0.000 0.300 4 H C 1.979 177.309 175.328 0.004 0.000 1.090 4 H CA 1.784 57.814 56.048 -0.030 0.000 1.327 4 H CB 0.100 29.849 29.762 -0.023 0.000 1.383 4 H HN 0.180 nan 8.280 nan 0.000 0.508 5 V N 1.600 121.402 119.914 -0.187 0.000 2.332 5 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 5 V C 2.820 178.891 176.094 -0.039 0.000 1.055 5 V CA 1.213 63.429 62.300 -0.141 0.000 1.038 5 V CB -0.568 31.320 31.823 0.108 0.000 0.651 5 V HN 0.402 nan 8.190 nan 0.000 0.450 6 L N -0.159 121.067 121.223 0.005 0.000 2.265 6 L HA -0.137 4.201 4.340 -0.003 0.000 0.215 6 L C 2.448 179.326 176.870 0.013 0.000 1.117 6 L CA 2.050 56.916 54.840 0.044 0.000 0.782 6 L CB -1.937 40.154 42.059 0.053 0.000 0.914 6 L HN 0.421 nan 8.230 nan 0.000 0.441 7 T N -0.670 113.874 114.554 -0.017 0.000 2.698 7 T HA -0.154 4.194 4.350 -0.003 0.000 0.260 7 T C 2.010 176.707 174.700 -0.005 0.000 1.044 7 T CA 1.045 63.143 62.100 -0.002 0.000 1.149 7 T CB -0.085 68.803 68.868 0.033 0.000 0.864 7 T HN 0.194 nan 8.240 nan 0.000 0.419 8 M N 0.767 120.336 119.600 -0.051 0.000 2.195 8 M HA -0.068 4.409 4.480 -0.003 0.000 0.260 8 M C 2.134 178.500 176.300 0.111 0.000 1.066 8 M CA 1.381 56.714 55.300 0.055 0.000 1.089 8 M CB -0.700 31.878 32.600 -0.038 0.000 1.377 8 M HN 0.224 nan 8.290 nan 0.000 0.411 9 L N -0.343 120.911 121.223 0.051 0.000 2.083 9 L HA -0.233 4.105 4.340 -0.003 0.000 0.209 9 L C 1.691 178.592 176.870 0.052 0.000 1.083 9 L CA 1.419 56.291 54.840 0.055 0.000 0.752 9 L CB -0.681 41.403 42.059 0.040 0.000 0.899 9 L HN 0.383 nan 8.230 nan 0.000 0.433 10 N N -0.750 117.970 118.700 0.033 0.000 2.368 10 N HA -0.132 4.606 4.740 -0.003 0.000 0.176 10 N C 1.714 177.221 175.510 -0.005 0.000 1.021 10 N CA 0.338 53.398 53.050 0.015 0.000 0.888 10 N CB 0.093 38.584 38.487 0.007 0.000 0.995 10 N HN 0.241 nan 8.380 nan 0.000 0.437 11 E N 0.049 120.232 120.200 -0.028 0.000 2.153 11 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 11 E C 0.492 176.938 176.600 -0.256 0.000 0.988 11 E CA 0.983 57.295 56.400 -0.146 0.000 0.811 11 E CB 0.144 29.733 29.700 -0.185 0.000 0.746 11 E HN 0.541 nan 8.360 nan 0.000 0.466 12 H N -0.426 118.648 119.070 0.007 0.000 2.592 12 H HA 0.154 4.708 4.556 -0.004 0.000 0.279 12 H C -0.397 174.940 175.328 0.015 0.000 1.089 12 H CA 0.195 56.250 56.048 0.013 0.000 1.150 12 H CB 0.543 30.314 29.762 0.015 0.000 1.575 12 H HN 0.205 nan 8.280 nan 0.000 0.547 13 E N 0.826 121.081 120.200 0.091 0.000 2.199 13 E HA -0.152 4.196 4.350 -0.003 0.000 0.208 13 E C -0.334 176.302 176.600 0.060 0.000 1.310 13 E CA 0.023 56.456 56.400 0.055 0.000 0.709 13 E CB -1.257 28.468 29.700 0.042 0.000 1.127 13 E HN 0.091 nan 8.360 nan 0.000 0.354 14 V N 1.298 121.252 119.914 0.067 0.000 2.599 14 V HA -0.109 4.009 4.120 -0.003 0.000 0.300 14 V C 1.593 177.669 176.094 -0.029 0.000 1.034 14 V CA 0.740 63.069 62.300 0.049 0.000 1.115 14 V CB 1.114 32.968 31.823 0.051 0.000 0.934 14 V HN 0.305 nan 8.190 nan 0.000 0.485 15 K N 3.610 123.982 120.400 -0.047 0.000 2.276 15 K HA 0.253 4.571 4.320 -0.003 0.000 0.198 15 K C -0.201 175.992 176.600 -0.679 0.000 1.052 15 K CA 0.765 56.868 56.287 -0.307 0.000 0.984 15 K CB 0.441 32.814 32.500 -0.213 0.000 0.836 15 K HN 0.501 nan 8.250 nan 0.000 0.490 16 F N -0.158 119.783 119.950 -0.014 0.000 2.629 16 F HA 0.388 4.913 4.527 -0.004 0.000 0.316 16 F C -0.428 175.362 175.800 -0.016 0.000 1.081 16 F CA -1.240 56.736 58.000 -0.040 0.000 0.954 16 F CB 1.708 40.694 39.000 -0.023 0.000 1.337 16 F HN -0.463 nan 8.300 nan 0.000 0.474 17 V N 0.946 120.955 119.914 0.158 0.000 2.531 17 V HA 0.313 4.431 4.120 -0.003 0.000 0.301 17 V C -1.407 174.759 176.094 0.120 0.000 1.034 17 V CA -0.637 61.718 62.300 0.092 0.000 0.865 17 V CB 1.793 33.601 31.823 -0.025 0.000 0.995 17 V HN 0.650 nan 8.190 nan 0.000 0.424 18 D N 4.297 124.791 120.400 0.157 0.000 2.412 18 D HA 0.424 5.062 4.640 -0.003 0.000 0.224 18 D C -0.632 175.754 176.300 0.143 0.000 1.093 18 D CA -0.346 53.764 54.000 0.183 0.000 0.850 18 D CB 1.042 42.026 40.800 0.305 0.000 1.046 18 D HN 0.156 nan 8.370 nan 0.000 0.507 19 L N 4.462 125.760 121.223 0.126 0.000 2.315 19 L HA 0.359 4.697 4.340 -0.003 0.000 0.283 19 L C 0.647 177.624 176.870 0.178 0.000 1.089 19 L CA 0.310 55.234 54.840 0.139 0.000 0.833 19 L CB 0.299 42.426 42.059 0.113 0.000 1.170 19 L HN 0.339 nan 8.230 nan 0.000 0.442 20 R N 4.289 124.890 120.500 0.168 0.000 2.711 20 R HA 0.809 5.147 4.340 -0.003 0.000 0.284 20 R C -0.956 175.501 176.300 0.261 0.000 0.968 20 R CA -0.632 55.547 56.100 0.132 0.000 0.924 20 R CB 2.261 32.572 30.300 0.018 0.000 1.162 20 R HN 0.510 nan 8.270 nan 0.000 0.465 21 F N -2.486 117.507 119.950 0.072 0.000 2.779 21 F HA 0.540 5.065 4.527 -0.003 0.000 0.316 21 F C -1.276 174.598 175.800 0.123 0.000 1.164 21 F CA -0.999 57.059 58.000 0.097 0.000 0.924 21 F CB 1.634 40.712 39.000 0.130 0.000 1.348 21 F HN 0.179 nan 8.300 nan 0.000 0.467 22 T N 1.485 116.251 114.554 0.353 0.000 2.807 22 T HA 0.395 4.743 4.350 -0.003 0.000 0.279 22 T C -0.920 173.991 174.700 0.353 0.000 0.993 22 T CA -0.537 61.705 62.100 0.237 0.000 0.970 22 T CB 1.273 70.332 68.868 0.318 0.000 0.950 22 T HN 0.771 nan 8.240 nan 0.000 0.441 23 D N 1.484 121.954 120.400 0.118 0.000 2.433 23 D HA 0.150 4.788 4.640 -0.003 0.000 0.255 23 D C 1.239 177.638 176.300 0.166 0.000 1.226 23 D CA -0.406 53.578 54.000 -0.028 0.000 1.015 23 D CB 0.016 40.646 40.800 -0.283 0.000 1.091 23 D HN 0.308 nan 8.370 nan 0.000 0.527 24 T N -0.396 114.247 114.554 0.149 0.000 2.720 24 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 24 T C 1.586 176.444 174.700 0.263 0.000 1.037 24 T CA 1.500 63.789 62.100 0.316 0.000 1.144 24 T CB -0.199 68.886 68.868 0.361 0.000 0.864 24 T HN 0.417 nan 8.240 nan 0.000 0.444 25 K N 0.076 120.550 120.400 0.124 0.000 2.283 25 K HA 0.091 4.409 4.320 -0.003 0.000 0.202 25 K C 1.543 178.217 176.600 0.123 0.000 1.048 25 K CA 0.730 57.080 56.287 0.104 0.000 0.948 25 K CB 0.042 32.552 32.500 0.017 0.000 0.742 25 K HN 0.470 nan 8.250 nan 0.000 0.458 26 G N 1.614 110.485 108.800 0.119 0.000 2.168 26 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.197 26 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.197 26 G C -0.321 174.612 174.900 0.055 0.000 0.997 26 G CA -0.323 44.839 45.100 0.104 0.000 0.658 26 G HN 0.148 nan 8.290 nan 0.000 0.513 27 K N 1.559 121.976 120.400 0.028 0.000 2.227 27 K HA 0.524 4.842 4.320 -0.003 0.000 0.280 27 K C 0.465 177.040 176.600 -0.041 0.000 1.041 27 K CA -0.552 55.732 56.287 -0.005 0.000 0.905 27 K CB 0.659 33.144 32.500 -0.025 0.000 1.068 27 K HN 0.291 nan 8.250 nan 0.000 0.470 28 E N 3.177 123.355 120.200 -0.037 0.000 2.414 28 E HA -0.025 4.323 4.350 -0.003 0.000 0.263 28 E C -0.515 175.970 176.600 -0.192 0.000 1.000 28 E CA 0.049 56.394 56.400 -0.091 0.000 0.914 28 E CB 0.535 30.202 29.700 -0.055 0.000 0.948 28 E HN 0.461 nan 8.360 nan 0.000 0.444 29 Q N 2.431 121.989 119.800 -0.403 0.000 2.378 29 Q HA 0.387 4.725 4.340 -0.003 0.000 0.276 29 Q C -0.428 175.364 176.000 -0.347 0.000 1.083 29 Q CA -0.835 54.671 55.803 -0.496 0.000 0.856 29 Q CB 2.096 30.214 28.738 -1.034 0.000 1.383 29 Q HN 0.712 nan 8.270 nan 0.000 0.458 30 H N -2.336 116.542 119.070 -0.321 0.000 3.037 30 H HA 0.700 5.254 4.556 -0.003 0.000 0.336 30 H C -1.820 173.488 175.328 -0.034 0.000 1.323 30 H CA -0.840 55.130 56.048 -0.131 0.000 1.159 30 H CB 0.938 30.663 29.762 -0.062 0.000 1.882 30 H HN 0.416 nan 8.280 nan 0.000 0.535 31 V N 1.550 121.360 119.914 -0.174 0.000 2.851 31 V HA 0.549 4.667 4.120 -0.003 0.000 0.307 31 V C -1.068 174.956 176.094 -0.117 0.000 1.129 31 V CA -0.154 62.011 62.300 -0.226 0.000 0.932 31 V CB 2.262 34.033 31.823 -0.085 0.000 1.024 31 V HN 1.092 nan 8.190 nan 0.000 0.426 32 T N 7.354 121.825 114.554 -0.139 0.000 2.824 32 T HA 0.732 5.080 4.350 -0.003 0.000 0.280 32 T C -0.772 173.917 174.700 -0.018 0.000 0.995 32 T CA -0.148 61.924 62.100 -0.046 0.000 1.009 32 T CB 1.346 70.153 68.868 -0.102 0.000 0.955 32 T HN 0.509 nan 8.240 nan 0.000 0.452 33 I N 4.236 124.812 120.570 0.011 0.000 2.545 33 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 33 I C -2.438 173.648 176.117 -0.051 0.000 1.040 33 I CA -2.549 58.714 61.300 -0.062 0.000 1.068 33 I CB 2.286 40.180 38.000 -0.178 0.000 1.251 33 I HN 0.375 nan 8.210 nan 0.000 0.424 34 P HA 0.112 nan 4.420 nan 0.000 0.269 34 P C 0.036 177.019 177.300 -0.528 0.000 1.209 34 P CA -0.042 62.761 63.100 -0.494 0.000 0.776 34 P CB 0.724 31.914 31.700 -0.850 0.000 0.876 35 A N 3.003 125.539 122.820 -0.474 0.000 1.940 35 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 35 A C 1.710 179.156 177.584 -0.230 0.000 1.176 35 A CA 2.169 54.039 52.037 -0.279 0.000 0.631 35 A CB -1.824 17.065 19.000 -0.184 0.000 0.814 35 A HN 0.813 nan 8.150 nan 0.000 0.446 36 H N -1.351 117.622 119.070 -0.161 0.000 2.560 36 H HA 0.030 4.584 4.556 -0.003 0.000 0.283 36 H C 1.391 176.644 175.328 -0.125 0.000 1.028 36 H CA 1.325 57.300 56.048 -0.121 0.000 1.221 36 H CB -0.246 29.452 29.762 -0.106 0.000 1.363 36 H HN 0.407 nan 8.280 nan 0.000 0.594 37 Q N 0.671 120.358 119.800 -0.189 0.000 2.425 37 Q HA 0.169 4.507 4.340 -0.003 0.000 0.204 37 Q C 0.038 175.856 176.000 -0.303 0.000 0.933 37 Q CA 0.100 55.804 55.803 -0.166 0.000 0.939 37 Q CB 0.694 29.271 28.738 -0.268 0.000 1.044 37 Q HN 0.370 nan 8.270 nan 0.000 0.513 38 V N 3.563 123.289 119.914 -0.314 0.000 2.461 38 V HA 0.169 4.287 4.120 -0.003 0.000 0.275 38 V C 0.119 176.211 176.094 -0.004 0.000 1.047 38 V CA -0.324 61.779 62.300 -0.329 0.000 0.955 38 V CB 0.739 32.438 31.823 -0.206 0.000 0.988 38 V HN 0.420 nan 8.190 nan 0.000 0.471 39 N N 3.867 122.654 118.700 0.144 0.000 3.243 39 N HA 0.576 5.314 4.740 -0.003 0.000 0.280 39 N C 0.521 176.225 175.510 0.324 0.000 1.545 39 N CA -0.210 52.962 53.050 0.203 0.000 0.854 39 N CB 1.081 39.640 38.487 0.120 0.000 1.612 39 N HN 0.399 nan 8.380 nan 0.000 0.577 40 A N 0.075 123.033 122.820 0.231 0.000 1.859 40 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 40 A C 1.898 179.614 177.584 0.221 0.000 1.198 40 A CA 2.633 54.800 52.037 0.216 0.000 0.629 40 A CB -1.482 17.593 19.000 0.125 0.000 0.830 40 A HN 0.908 nan 8.150 nan 0.000 0.446 41 E N -0.609 119.690 120.200 0.165 0.000 2.055 41 E HA -0.297 4.050 4.350 -0.003 0.000 0.209 41 E C 1.739 178.423 176.600 0.140 0.000 1.036 41 E CA 2.192 58.670 56.400 0.131 0.000 0.849 41 E CB -0.693 29.074 29.700 0.110 0.000 0.767 41 E HN 0.584 nan 8.360 nan 0.000 0.461 42 F N -0.389 119.552 119.950 -0.015 0.000 2.111 42 F HA -0.298 4.227 4.527 -0.004 0.000 0.300 42 F C 1.875 177.564 175.800 -0.185 0.000 1.088 42 F CA 1.999 59.920 58.000 -0.131 0.000 1.243 42 F CB -0.356 38.513 39.000 -0.220 0.000 0.996 42 F HN 0.128 nan 8.300 nan 0.000 0.483 43 F N 0.422 120.236 119.950 -0.225 0.000 2.259 43 F HA -0.077 4.448 4.527 -0.004 0.000 0.298 43 F C 2.224 177.902 175.800 -0.204 0.000 1.088 43 F CA 1.447 59.255 58.000 -0.319 0.000 1.358 43 F CB -0.245 38.680 39.000 -0.125 0.000 1.040 43 F HN -0.003 nan 8.300 nan 0.000 0.505 44 E N -0.343 119.895 120.200 0.064 0.000 2.250 44 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 44 E C 1.288 177.878 176.600 -0.017 0.000 0.986 44 E CA 1.009 57.428 56.400 0.030 0.000 0.849 44 E CB 0.090 29.819 29.700 0.048 0.000 0.797 44 E HN 0.540 nan 8.360 nan 0.000 0.482 45 E N -0.655 119.520 120.200 -0.041 0.000 2.715 45 E HA 0.258 4.606 4.350 -0.003 0.000 0.224 45 E C 0.836 177.394 176.600 -0.071 0.000 0.962 45 E CA 0.059 56.434 56.400 -0.042 0.000 1.145 45 E CB 0.684 30.379 29.700 -0.008 0.000 1.083 45 E HN 0.096 nan 8.360 nan 0.000 0.506 46 G N 2.149 110.850 108.800 -0.165 0.000 2.682 46 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.256 46 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.256 46 G C -0.612 174.297 174.900 0.014 0.000 1.333 46 G CA 0.168 45.145 45.100 -0.205 0.000 0.904 46 G HN 0.287 nan 8.290 nan 0.000 0.569 47 K N -0.073 120.365 120.400 0.063 0.000 2.371 47 K HA 0.662 4.980 4.320 -0.003 0.000 0.251 47 K C 0.677 177.295 176.600 0.029 0.000 0.934 47 K CA -0.671 55.667 56.287 0.086 0.000 0.798 47 K CB 1.240 33.816 32.500 0.126 0.000 1.204 47 K HN 0.757 nan 8.250 nan 0.000 0.427 48 M N 2.357 121.998 119.600 0.067 0.000 2.734 48 M HA 0.612 5.090 4.480 -0.003 0.000 0.264 48 M C 0.060 176.525 176.300 0.275 0.000 1.080 48 M CA -0.904 54.500 55.300 0.174 0.000 0.981 48 M CB 0.801 33.499 32.600 0.164 0.000 1.514 48 M HN 0.492 nan 8.290 nan 0.000 0.569 49 F N -1.277 118.657 119.950 -0.027 0.000 2.849 49 F HA 0.597 5.122 4.527 -0.003 0.000 0.341 49 F C -0.715 175.081 175.800 -0.007 0.000 1.185 49 F CA -1.256 56.740 58.000 -0.007 0.000 1.007 49 F CB 1.142 40.148 39.000 0.011 0.000 1.454 49 F HN 0.707 nan 8.300 nan 0.000 0.518 50 D N -0.696 119.805 120.400 0.169 0.000 2.892 50 D HA 0.256 4.894 4.640 -0.003 0.000 0.291 50 D C 1.478 177.772 176.300 -0.010 0.000 1.341 50 D CA -0.195 53.826 54.000 0.034 0.000 0.844 50 D CB 0.735 41.565 40.800 0.049 0.000 1.093 50 D HN 0.739 nan 8.370 nan 0.000 0.480 51 G N 1.121 109.821 108.800 -0.166 0.000 2.597 51 G HA2 -0.476 3.482 3.960 -0.003 0.000 0.222 51 G HA3 -0.476 3.482 3.960 -0.003 0.000 0.222 51 G C 1.698 176.535 174.900 -0.105 0.000 1.135 51 G CA 1.352 46.268 45.100 -0.306 0.000 0.759 51 G HN 0.561 nan 8.290 nan 0.000 0.595 52 S N 0.134 115.772 115.700 -0.103 0.000 2.510 52 S HA -0.159 4.309 4.470 -0.003 0.000 0.269 52 S C 1.958 176.562 174.600 0.007 0.000 0.979 52 S CA 1.900 60.079 58.200 -0.035 0.000 0.963 52 S CB -0.480 62.702 63.200 -0.031 0.000 0.733 52 S HN 0.272 nan 8.310 nan 0.000 0.525 53 S N 0.520 116.231 115.700 0.019 0.000 2.575 53 S HA 0.373 4.841 4.470 -0.003 0.000 0.215 53 S C 0.646 175.271 174.600 0.042 0.000 0.966 53 S CA -0.264 57.959 58.200 0.039 0.000 0.911 53 S CB -0.082 63.151 63.200 0.055 0.000 0.780 53 S HN 0.494 nan 8.310 nan 0.000 0.514 54 I N 1.210 121.811 120.570 0.052 0.000 2.918 54 I HA 0.403 4.571 4.170 -0.003 0.000 0.316 54 I C 0.911 176.999 176.117 -0.049 0.000 1.001 54 I CA -0.574 60.711 61.300 -0.024 0.000 1.142 54 I CB 0.575 38.528 38.000 -0.078 0.000 1.356 54 I HN 0.068 nan 8.210 nan 0.000 0.524 55 G N 0.610 109.319 108.800 -0.151 0.000 2.325 55 G HA2 0.462 4.420 3.960 -0.003 0.000 0.298 55 G HA3 0.462 4.420 3.960 -0.003 0.000 0.298 55 G C 0.721 175.574 174.900 -0.079 0.000 1.134 55 G CA 0.155 45.199 45.100 -0.092 0.000 0.876 55 G HN 1.117 nan 8.290 nan 0.000 0.452 56 G N 1.071 109.923 108.800 0.086 0.000 2.184 56 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 56 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 56 G C 0.705 175.920 174.900 0.524 0.000 0.975 56 G CA 0.811 46.050 45.100 0.231 0.000 0.642 56 G HN 0.634 nan 8.290 nan 0.000 0.536 57 W N 0.353 121.732 121.300 0.131 0.000 2.871 57 W HA 0.405 5.063 4.660 -0.004 0.000 0.340 57 W C 1.232 177.805 176.519 0.089 0.000 1.058 57 W CA -0.697 56.765 57.345 0.195 0.000 1.633 57 W CB 0.189 29.773 29.460 0.207 0.000 1.067 57 W HN 0.327 nan 8.180 nan 0.000 0.554 58 K N 1.799 122.355 120.400 0.261 0.000 2.294 58 K HA 0.397 4.714 4.320 -0.003 0.000 0.288 58 K C 0.384 177.041 176.600 0.095 0.000 1.072 58 K CA 0.205 56.571 56.287 0.132 0.000 0.960 58 K CB -0.166 32.386 32.500 0.087 0.000 1.043 58 K HN -0.000 nan 8.250 nan 0.000 0.455 59 G N 4.478 113.314 108.800 0.061 0.000 2.368 59 G HA2 0.201 4.158 3.960 -0.003 0.000 0.320 59 G HA3 0.201 4.158 3.960 -0.003 0.000 0.320 59 G C 0.726 175.632 174.900 0.011 0.000 1.158 59 G CA -0.764 44.357 45.100 0.035 0.000 0.912 59 G HN 0.564 nan 8.290 nan 0.000 0.456 60 I N 2.409 122.986 120.570 0.013 0.000 2.151 60 I HA -0.194 3.974 4.170 -0.003 0.000 0.243 60 I C 2.120 178.233 176.117 -0.007 0.000 1.080 60 I CA 1.107 62.409 61.300 0.004 0.000 1.339 60 I CB -0.787 37.218 38.000 0.008 0.000 1.039 60 I HN 0.622 nan 8.210 nan 0.000 0.409 61 N N 0.345 119.039 118.700 -0.010 0.000 2.174 61 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 61 N C 0.196 175.686 175.510 -0.033 0.000 1.059 61 N CA 0.527 53.566 53.050 -0.018 0.000 0.889 61 N CB -0.166 38.312 38.487 -0.015 0.000 1.069 61 N HN 0.204 nan 8.380 nan 0.000 0.461 62 E N 1.604 121.780 120.200 -0.041 0.000 2.710 62 E HA -0.015 4.333 4.350 -0.003 0.000 0.299 62 E C 0.022 176.559 176.600 -0.105 0.000 1.132 62 E CA 0.132 56.491 56.400 -0.069 0.000 1.220 62 E CB -0.868 28.791 29.700 -0.067 0.000 1.058 62 E HN 0.196 nan 8.360 nan 0.000 0.472 63 S N -0.156 115.483 115.700 -0.103 0.000 2.527 63 S HA -0.017 4.451 4.470 -0.003 0.000 0.222 63 S C -0.027 174.437 174.600 -0.226 0.000 0.985 63 S CA -0.031 58.086 58.200 -0.138 0.000 0.921 63 S CB 0.025 63.170 63.200 -0.091 0.000 0.772 63 S HN 0.309 nan 8.310 nan 0.000 0.529 64 D N 1.106 121.382 120.400 -0.207 0.000 2.232 64 D HA 0.641 5.279 4.640 -0.003 0.000 0.242 64 D C -0.510 175.617 176.300 -0.289 0.000 1.093 64 D CA 0.040 53.896 54.000 -0.239 0.000 0.845 64 D CB 0.904 41.630 40.800 -0.124 0.000 1.124 64 D HN 0.001 nan 8.370 nan 0.000 0.467 65 M N 1.416 120.773 119.600 -0.405 0.000 2.727 65 M HA 0.528 5.006 4.480 -0.003 0.000 0.300 65 M C -1.304 175.063 176.300 0.113 0.000 1.246 65 M CA -0.918 54.205 55.300 -0.295 0.000 0.835 65 M CB 2.376 34.651 32.600 -0.542 0.000 1.755 65 M HN 0.060 nan 8.290 nan 0.000 0.473 66 V N 2.472 122.455 119.914 0.115 0.000 2.435 66 V HA 0.462 4.580 4.120 -0.003 0.000 0.290 66 V C -0.719 175.393 176.094 0.031 0.000 1.030 66 V CA -0.800 61.565 62.300 0.108 0.000 0.881 66 V CB 1.509 33.332 31.823 -0.000 0.000 0.983 66 V HN 0.618 nan 8.190 nan 0.000 0.445 67 L N 5.249 126.415 121.223 -0.096 0.000 2.261 67 L HA 0.441 4.779 4.340 -0.003 0.000 0.289 67 L C -0.135 176.638 176.870 -0.160 0.000 1.059 67 L CA -0.238 54.471 54.840 -0.220 0.000 0.816 67 L CB 1.076 42.935 42.059 -0.334 0.000 1.191 67 L HN 0.622 nan 8.230 nan 0.000 0.431 68 M N 8.435 127.948 119.600 -0.146 0.000 2.080 68 M HA 0.376 4.854 4.480 -0.003 0.000 0.350 68 M C -2.342 173.861 176.300 -0.161 0.000 1.143 68 M CA -2.601 52.600 55.300 -0.164 0.000 1.064 68 M CB 0.730 33.264 32.600 -0.109 0.000 1.429 68 M HN 0.095 nan 8.290 nan 0.000 0.418 69 P HA 0.019 nan 4.420 nan 0.000 0.264 69 P C -0.953 176.326 177.300 -0.034 0.000 1.193 69 P CA 0.190 63.164 63.100 -0.210 0.000 0.763 69 P CB 0.487 31.815 31.700 -0.620 0.000 0.810 70 D N 3.026 123.457 120.400 0.051 0.000 2.467 70 D HA 0.247 4.885 4.640 -0.003 0.000 0.220 70 D C 1.258 177.652 176.300 0.156 0.000 1.103 70 D CA -0.684 53.369 54.000 0.089 0.000 0.886 70 D CB 0.751 41.589 40.800 0.063 0.000 1.025 70 D HN 0.270 nan 8.370 nan 0.000 0.514 71 A N 2.924 125.875 122.820 0.219 0.000 2.131 71 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 71 A C 2.043 179.715 177.584 0.148 0.000 1.158 71 A CA 1.787 53.958 52.037 0.223 0.000 0.665 71 A CB -0.344 18.668 19.000 0.021 0.000 0.795 71 A HN 0.577 nan 8.150 nan 0.000 0.460 72 S N -0.667 115.100 115.700 0.111 0.000 2.461 72 S HA -0.096 4.371 4.470 -0.003 0.000 0.228 72 S C 1.663 176.327 174.600 0.107 0.000 1.005 72 S CA 1.408 59.667 58.200 0.098 0.000 0.942 72 S CB -0.992 62.245 63.200 0.062 0.000 0.776 72 S HN 0.767 nan 8.310 nan 0.000 0.514 73 T N -0.361 114.259 114.554 0.109 0.000 3.129 73 T HA 0.505 4.853 4.350 -0.003 0.000 0.251 73 T C 0.690 175.447 174.700 0.095 0.000 1.117 73 T CA 0.175 62.333 62.100 0.096 0.000 1.034 73 T CB -0.468 68.455 68.868 0.091 0.000 0.968 73 T HN 0.552 nan 8.240 nan 0.000 0.526 74 A N 1.276 124.168 122.820 0.120 0.000 2.561 74 A HA 0.519 4.837 4.320 -0.003 0.000 0.251 74 A C 0.087 177.709 177.584 0.064 0.000 1.062 74 A CA -0.211 51.884 52.037 0.097 0.000 0.761 74 A CB -0.216 18.841 19.000 0.096 0.000 0.986 74 A HN 0.804 nan 8.150 nan 0.000 0.510 75 V N 5.149 125.075 119.914 0.020 0.000 2.969 75 V HA 0.386 4.504 4.120 -0.003 0.000 0.304 75 V C -0.807 175.244 176.094 -0.072 0.000 1.192 75 V CA -1.022 61.264 62.300 -0.023 0.000 0.962 75 V CB 1.786 33.600 31.823 -0.014 0.000 1.045 75 V HN 0.768 nan 8.190 nan 0.000 0.428 76 I N 4.292 124.781 120.570 -0.135 0.000 2.588 76 I HA 0.216 4.383 4.170 -0.003 0.000 0.283 76 I C 0.537 176.556 176.117 -0.163 0.000 1.119 76 I CA 0.407 61.602 61.300 -0.175 0.000 1.419 76 I CB 0.842 38.660 38.000 -0.303 0.000 1.394 76 I HN 0.724 nan 8.210 nan 0.000 0.562 77 D N 8.944 129.250 120.400 -0.158 0.000 2.317 77 D HA 0.145 4.783 4.640 -0.003 0.000 0.252 77 D C -1.682 174.449 176.300 -0.281 0.000 1.174 77 D CA -1.270 52.572 54.000 -0.263 0.000 0.866 77 D CB 1.915 42.433 40.800 -0.470 0.000 1.127 77 D HN 0.302 nan 8.370 nan 0.000 0.467 78 P HA 0.067 nan 4.420 nan 0.000 0.249 78 P C 0.459 177.374 177.300 -0.643 0.000 1.229 78 P CA 0.177 62.934 63.100 -0.573 0.000 0.788 78 P CB 0.117 31.379 31.700 -0.730 0.000 1.072 79 F N -1.243 118.660 119.950 -0.079 0.000 2.557 79 F HA 0.280 4.805 4.527 -0.004 0.000 0.278 79 F C 1.494 177.393 175.800 0.165 0.000 1.051 79 F CA -0.711 57.288 58.000 -0.002 0.000 1.357 79 F CB -0.966 37.993 39.000 -0.068 0.000 1.104 79 F HN -0.294 nan 8.300 nan 0.000 0.654 80 F N 0.885 120.974 119.950 0.230 0.000 2.629 80 F HA 0.090 4.615 4.527 -0.003 0.000 0.369 80 F C 1.593 177.450 175.800 0.095 0.000 1.125 80 F CA -0.288 57.792 58.000 0.135 0.000 1.330 80 F CB 0.548 39.611 39.000 0.104 0.000 1.071 80 F HN 0.036 nan 8.300 nan 0.000 0.595 81 A N 2.116 125.088 122.820 0.253 0.000 1.968 81 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 81 A C 0.463 178.137 177.584 0.150 0.000 1.169 81 A CA 0.777 52.909 52.037 0.158 0.000 0.638 81 A CB -0.255 18.807 19.000 0.103 0.000 0.812 81 A HN 0.679 nan 8.150 nan 0.000 0.446 82 D N 0.114 120.618 120.400 0.173 0.000 2.168 82 D HA 0.260 4.898 4.640 -0.003 0.000 0.246 82 D C -0.662 175.790 176.300 0.253 0.000 1.050 82 D CA -0.045 54.084 54.000 0.215 0.000 0.857 82 D CB 1.447 42.427 40.800 0.300 0.000 1.169 82 D HN 0.035 nan 8.370 nan 0.000 0.453 83 S N 1.227 117.049 115.700 0.203 0.000 2.629 83 S HA 0.102 4.570 4.470 -0.003 0.000 0.302 83 S C 0.007 174.738 174.600 0.218 0.000 1.244 83 S CA 0.213 58.516 58.200 0.171 0.000 1.098 83 S CB -0.327 62.949 63.200 0.127 0.000 0.858 83 S HN 0.509 nan 8.310 nan 0.000 0.502 84 T N 4.818 119.501 114.554 0.214 0.000 2.916 84 T HA 0.558 4.906 4.350 -0.003 0.000 0.298 84 T C -1.104 173.674 174.700 0.131 0.000 1.031 84 T CA -0.904 61.346 62.100 0.249 0.000 0.993 84 T CB 1.163 70.279 68.868 0.414 0.000 1.045 84 T HN 0.441 nan 8.240 nan 0.000 0.454 85 L N 5.389 126.674 121.223 0.104 0.000 2.296 85 L HA 0.680 5.018 4.340 -0.003 0.000 0.286 85 L C -0.703 176.209 176.870 0.070 0.000 1.023 85 L CA -0.688 54.179 54.840 0.045 0.000 0.812 85 L CB 0.764 42.844 42.059 0.034 0.000 1.223 85 L HN 0.724 nan 8.230 nan 0.000 0.421 86 I N 6.117 126.705 120.570 0.030 0.000 2.428 86 I HA 0.338 4.506 4.170 -0.003 0.000 0.289 86 I C -0.380 175.771 176.117 0.057 0.000 1.019 86 I CA -0.073 61.245 61.300 0.031 0.000 1.351 86 I CB 0.929 38.897 38.000 -0.053 0.000 1.412 86 I HN 0.479 nan 8.210 nan 0.000 0.513 87 I N 5.890 126.511 120.570 0.086 0.000 2.500 87 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 87 I C -0.096 176.084 176.117 0.104 0.000 1.063 87 I CA -0.659 60.708 61.300 0.111 0.000 1.062 87 I CB 1.788 39.884 38.000 0.159 0.000 1.223 87 I HN 0.559 nan 8.210 nan 0.000 0.435 88 R N 4.465 125.021 120.500 0.094 0.000 2.590 88 R HA 0.498 4.836 4.340 -0.003 0.000 0.274 88 R C -1.062 175.294 176.300 0.094 0.000 1.061 88 R CA 0.239 56.401 56.100 0.102 0.000 1.081 88 R CB 0.709 31.069 30.300 0.099 0.000 0.984 88 R HN 0.710 nan 8.270 nan 0.000 0.448 89 C N 1.808 121.174 119.300 0.109 0.000 2.913 89 C HA 0.543 5.001 4.460 -0.003 0.000 0.322 89 C C -1.029 173.977 174.990 0.026 0.000 1.292 89 C CA -0.836 58.210 59.018 0.046 0.000 1.649 89 C CB 2.082 29.835 27.740 0.022 0.000 2.139 89 C HN 0.774 nan 8.230 nan 0.000 0.475 90 D N 0.928 121.306 120.400 -0.036 0.000 2.269 90 D HA 0.460 5.098 4.640 -0.003 0.000 0.244 90 D C -0.867 175.376 176.300 -0.095 0.000 0.992 90 D CA -0.167 53.797 54.000 -0.061 0.000 0.894 90 D CB 1.672 42.434 40.800 -0.064 0.000 1.248 90 D HN 0.222 nan 8.370 nan 0.000 0.468 91 I N 2.512 123.018 120.570 -0.107 0.000 2.312 91 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 91 I C 0.182 176.241 176.117 -0.097 0.000 1.008 91 I CA -0.320 60.907 61.300 -0.123 0.000 1.226 91 I CB 0.398 38.280 38.000 -0.196 0.000 1.371 91 I HN 0.138 nan 8.210 nan 0.000 0.468 92 L N 4.423 125.596 121.223 -0.084 0.000 2.330 92 L HA 0.509 4.847 4.340 -0.003 0.000 0.271 92 L C 0.245 177.053 176.870 -0.104 0.000 1.013 92 L CA -1.000 53.795 54.840 -0.075 0.000 0.816 92 L CB 1.846 43.868 42.059 -0.062 0.000 1.287 92 L HN 0.426 nan 8.230 nan 0.000 0.435 93 E N 2.228 122.372 120.200 -0.094 0.000 2.338 93 E HA 0.235 4.583 4.350 -0.003 0.000 0.272 93 E C -2.391 174.157 176.600 -0.086 0.000 1.029 93 E CA -1.489 54.837 56.400 -0.122 0.000 0.872 93 E CB 0.946 30.598 29.700 -0.081 0.000 1.015 93 E HN 0.189 nan 8.360 nan 0.000 0.417 94 P HA 0.066 nan 4.420 nan 0.000 0.267 94 P C 0.566 177.839 177.300 -0.046 0.000 1.200 94 P CA 0.928 63.992 63.100 -0.059 0.000 0.772 94 P CB 0.880 32.542 31.700 -0.063 0.000 0.855 95 G N 1.723 110.504 108.800 -0.033 0.000 5.229 95 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.250 95 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.250 95 G C 1.517 176.402 174.900 -0.025 0.000 1.380 95 G CA 0.945 46.029 45.100 -0.025 0.000 0.933 95 G HN 0.628 nan 8.290 nan 0.000 0.731 96 T N 0.332 114.869 114.554 -0.029 0.000 2.720 96 T HA 0.033 4.381 4.350 -0.003 0.000 0.268 96 T C 1.643 176.327 174.700 -0.027 0.000 1.037 96 T CA 2.206 64.291 62.100 -0.026 0.000 1.144 96 T CB -0.331 68.521 68.868 -0.027 0.000 0.864 96 T HN 1.528 nan 8.240 nan 0.000 0.444 97 L N 0.689 121.891 121.223 -0.034 0.000 3.843 97 L HA -0.173 4.165 4.340 -0.003 0.000 0.411 97 L C 1.461 178.310 176.870 -0.035 0.000 1.205 97 L CA 1.373 56.191 54.840 -0.036 0.000 0.945 97 L CB -1.703 40.338 42.059 -0.030 0.000 1.929 97 L HN 0.537 nan 8.230 nan 0.000 0.934 98 Q N 0.774 120.554 119.800 -0.034 0.000 2.123 98 Q HA 0.210 4.547 4.340 -0.003 0.000 0.196 98 Q C 1.016 176.993 176.000 -0.040 0.000 0.958 98 Q CA 1.377 57.161 55.803 -0.032 0.000 0.841 98 Q CB 0.488 29.210 28.738 -0.028 0.000 0.915 98 Q HN 0.773 nan 8.270 nan 0.000 0.455 99 G N 0.978 109.754 108.800 -0.040 0.000 2.951 99 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.508 99 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.508 99 G C -1.180 173.698 174.900 -0.037 0.000 1.203 99 G CA -0.350 44.719 45.100 -0.051 0.000 1.209 99 G HN 0.257 nan 8.290 nan 0.000 0.552 100 Y N 2.465 122.636 120.300 -0.216 0.000 2.969 100 Y HA 0.001 4.549 4.550 -0.003 0.000 0.339 100 Y C 1.489 177.226 175.900 -0.270 0.000 1.272 100 Y CA 0.737 58.671 58.100 -0.276 0.000 1.577 100 Y CB 0.614 38.823 38.460 -0.419 0.000 1.234 100 Y HN 0.614 nan 8.280 nan 0.000 0.590 101 D N 4.306 124.437 120.400 -0.449 0.000 2.149 101 D HA -0.170 4.467 4.640 -0.003 0.000 0.198 101 D C 1.725 177.621 176.300 -0.674 0.000 0.990 101 D CA 1.611 55.322 54.000 -0.482 0.000 0.839 101 D CB 0.091 40.687 40.800 -0.340 0.000 0.948 101 D HN 0.580 nan 8.370 nan 0.000 0.460 102 R N 0.265 120.005 120.500 -1.267 0.000 2.317 102 R HA 0.054 4.392 4.340 -0.003 0.000 0.208 102 R C -0.050 175.857 176.300 -0.655 0.000 0.914 102 R CA -0.094 55.447 56.100 -0.931 0.000 1.060 102 R CB 0.242 29.962 30.300 -0.968 0.000 1.015 102 R HN -0.022 nan 8.270 nan 0.000 0.498 103 D N 0.529 120.549 120.400 -0.635 0.000 2.336 103 D HA 0.061 4.699 4.640 -0.003 0.000 0.249 103 D C -1.774 174.406 176.300 -0.200 0.000 1.213 103 D CA -2.502 51.317 54.000 -0.302 0.000 0.870 103 D CB 1.473 42.126 40.800 -0.245 0.000 1.076 103 D HN -0.136 nan 8.370 nan 0.000 0.483 104 P HA -0.140 nan 4.420 nan 0.000 0.216 104 P C 1.306 178.401 177.300 -0.343 0.000 1.150 104 P CA 1.007 64.036 63.100 -0.117 0.000 0.843 104 P CB 0.230 31.970 31.700 0.067 0.000 0.787 105 R N -0.702 119.486 120.500 -0.520 0.000 2.073 105 R HA -0.029 4.309 4.340 -0.003 0.000 0.229 105 R C 2.229 178.349 176.300 -0.300 0.000 1.120 105 R CA 1.520 57.223 56.100 -0.662 0.000 0.967 105 R CB -0.508 29.444 30.300 -0.580 0.000 0.862 105 R HN 0.062 nan 8.270 nan 0.000 0.436 106 S N 0.791 116.350 115.700 -0.235 0.000 2.368 106 S HA -0.110 4.358 4.470 -0.003 0.000 0.225 106 S C 1.852 176.334 174.600 -0.196 0.000 1.030 106 S CA 1.248 59.340 58.200 -0.179 0.000 0.999 106 S CB -0.163 62.935 63.200 -0.170 0.000 0.844 106 S HN 0.294 nan 8.310 nan 0.000 0.459 107 I N 1.554 121.960 120.570 -0.272 0.000 2.208 107 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 107 I C 2.659 178.632 176.117 -0.239 0.000 1.097 107 I CA 1.215 62.296 61.300 -0.366 0.000 1.363 107 I CB -0.507 37.142 38.000 -0.586 0.000 1.051 107 I HN 0.278 nan 8.210 nan 0.000 0.413 108 A N 0.653 123.394 122.820 -0.131 0.000 1.930 108 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 108 A C 2.316 179.914 177.584 0.022 0.000 1.175 108 A CA 1.442 53.483 52.037 0.007 0.000 0.627 108 A CB -0.365 18.725 19.000 0.151 0.000 0.815 108 A HN 0.312 nan 8.150 nan 0.000 0.443 109 K N -0.536 119.855 120.400 -0.015 0.000 2.057 109 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 109 K C 2.279 178.888 176.600 0.014 0.000 1.050 109 K CA 1.357 57.649 56.287 0.009 0.000 0.935 109 K CB -0.178 32.313 32.500 -0.016 0.000 0.715 109 K HN 0.388 nan 8.250 nan 0.000 0.439 110 R N 0.319 120.802 120.500 -0.029 0.000 2.096 110 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 110 R C 2.312 178.642 176.300 0.051 0.000 1.127 110 R CA 1.310 57.403 56.100 -0.013 0.000 0.968 110 R CB -0.309 29.939 30.300 -0.087 0.000 0.861 110 R HN 0.180 nan 8.270 nan 0.000 0.440 111 A N 1.108 123.952 122.820 0.041 0.000 1.968 111 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 111 A C 1.843 179.545 177.584 0.196 0.000 1.169 111 A CA 1.038 53.148 52.037 0.122 0.000 0.638 111 A CB -0.141 18.929 19.000 0.116 0.000 0.812 111 A HN 0.246 nan 8.150 nan 0.000 0.446 112 E N 0.035 120.323 120.200 0.147 0.000 2.107 112 E HA -0.154 4.194 4.350 -0.003 0.000 0.191 112 E C 1.230 177.913 176.600 0.138 0.000 0.982 112 E CA 1.109 57.599 56.400 0.149 0.000 0.809 112 E CB -0.209 29.562 29.700 0.119 0.000 0.756 112 E HN 0.531 nan 8.360 nan 0.000 0.459 113 D N 0.484 120.957 120.400 0.122 0.000 2.084 113 D HA -0.183 4.455 4.640 -0.003 0.000 0.194 113 D C 1.794 178.175 176.300 0.135 0.000 0.990 113 D CA 0.980 55.043 54.000 0.105 0.000 0.826 113 D CB -0.549 40.302 40.800 0.086 0.000 0.971 113 D HN 0.203 nan 8.370 nan 0.000 0.453 114 Y N 1.395 121.723 120.300 0.047 0.000 2.256 114 Y HA -0.176 4.372 4.550 -0.004 0.000 0.288 114 Y C 2.182 178.126 175.900 0.073 0.000 1.155 114 Y CA 1.052 59.185 58.100 0.055 0.000 1.203 114 Y CB -0.189 38.305 38.460 0.056 0.000 0.980 114 Y HN -0.039 nan 8.280 nan 0.000 0.530 115 L N 0.058 121.378 121.223 0.162 0.000 2.017 115 L HA -0.245 4.093 4.340 -0.003 0.000 0.208 115 L C 2.443 179.312 176.870 -0.003 0.000 1.073 115 L CA 1.868 56.764 54.840 0.093 0.000 0.745 115 L CB -0.435 41.724 42.059 0.167 0.000 0.894 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 R N -0.535 119.978 120.500 0.022 0.000 2.081 116 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 116 R C 2.303 178.581 176.300 -0.037 0.000 1.131 116 R CA 1.330 57.434 56.100 0.006 0.000 0.960 116 R CB -0.426 29.890 30.300 0.027 0.000 0.856 116 R HN 0.455 nan 8.270 nan 0.000 0.436 117 A N 0.810 123.591 122.820 -0.065 0.000 1.908 117 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 117 A C 2.195 179.689 177.584 -0.149 0.000 1.181 117 A CA 2.208 54.189 52.037 -0.094 0.000 0.627 117 A CB -0.954 17.995 19.000 -0.085 0.000 0.818 117 A HN 0.534 nan 8.150 nan 0.000 0.445 118 T N -3.993 110.406 114.554 -0.259 0.000 3.118 118 T HA 0.335 4.683 4.350 -0.003 0.000 0.260 118 T C 1.534 176.177 174.700 -0.095 0.000 1.139 118 T CA 1.120 63.086 62.100 -0.223 0.000 1.085 118 T CB -0.368 68.307 68.868 -0.321 0.000 0.934 118 T HN 1.750 nan 8.240 nan 0.000 0.518 119 G N 1.554 110.316 108.800 -0.063 0.000 2.175 119 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.265 119 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.265 119 G C 0.834 175.740 174.900 0.009 0.000 0.979 119 G CA 0.529 45.619 45.100 -0.017 0.000 0.663 119 G HN 0.618 nan 8.290 nan 0.000 0.533 120 I N 0.177 120.756 120.570 0.015 0.000 2.454 120 I HA 0.229 4.397 4.170 -0.003 0.000 0.254 120 I C 1.537 177.703 176.117 0.082 0.000 1.156 120 I CA 1.437 62.774 61.300 0.062 0.000 1.433 120 I CB -0.379 37.677 38.000 0.093 0.000 1.082 120 I HN 0.719 nan 8.210 nan 0.000 0.432 121 A N 0.658 123.519 122.820 0.068 0.000 2.515 121 A HA 0.351 4.669 4.320 -0.003 0.000 0.292 121 A C -0.728 176.887 177.584 0.052 0.000 1.065 121 A CA -0.222 51.854 52.037 0.066 0.000 0.641 121 A CB 0.443 19.494 19.000 0.086 0.000 1.306 121 A HN 0.154 nan 8.150 nan 0.000 0.441 122 D N -0.987 119.440 120.400 0.044 0.000 2.423 122 D HA 0.259 4.897 4.640 -0.003 0.000 0.212 122 D C 0.577 176.910 176.300 0.054 0.000 1.060 122 D CA 1.224 55.249 54.000 0.043 0.000 0.872 122 D CB 0.343 41.163 40.800 0.033 0.000 1.012 122 D HN 0.780 nan 8.370 nan 0.000 0.503 123 T N -1.534 113.050 114.554 0.051 0.000 2.933 123 T HA 0.634 4.982 4.350 -0.003 0.000 0.305 123 T C -0.651 174.080 174.700 0.052 0.000 1.092 123 T CA -1.000 61.137 62.100 0.061 0.000 1.008 123 T CB 2.163 71.063 68.868 0.054 0.000 1.102 123 T HN -0.048 nan 8.240 nan 0.000 0.469 124 V N 2.367 122.341 119.914 0.100 0.000 2.398 124 V HA 0.610 4.728 4.120 -0.003 0.000 0.286 124 V C -0.751 175.416 176.094 0.121 0.000 1.026 124 V CA -0.981 61.382 62.300 0.106 0.000 0.868 124 V CB 1.045 33.032 31.823 0.274 0.000 0.982 124 V HN 0.742 nan 8.190 nan 0.000 0.443 125 L N 5.062 126.255 121.223 -0.049 0.000 2.296 125 L HA 0.636 4.974 4.340 -0.003 0.000 0.286 125 L C -0.659 176.130 176.870 -0.136 0.000 1.023 125 L CA -0.242 54.586 54.840 -0.020 0.000 0.812 125 L CB 0.999 42.940 42.059 -0.197 0.000 1.223 125 L HN 0.515 nan 8.230 nan 0.000 0.421 126 F N 0.966 120.879 119.950 -0.062 0.000 2.507 126 F HA 0.690 5.215 4.527 -0.003 0.000 0.325 126 F C 0.646 176.415 175.800 -0.051 0.000 1.116 126 F CA -0.616 57.271 58.000 -0.188 0.000 0.930 126 F CB 2.475 41.196 39.000 -0.464 0.000 1.146 126 F HN 0.441 nan 8.300 nan 0.000 0.447 127 G N 4.360 113.210 108.800 0.084 0.000 3.712 127 G HA2 0.517 4.475 3.960 -0.003 0.000 0.327 127 G HA3 0.517 4.475 3.960 -0.003 0.000 0.327 127 G C -3.258 171.742 174.900 0.167 0.000 1.566 127 G CA -1.454 43.743 45.100 0.163 0.000 0.953 127 G HN 0.216 nan 8.290 nan 0.000 0.488 128 P HA 0.319 nan 4.420 nan 0.000 0.278 128 P C -0.349 177.012 177.300 0.102 0.000 1.238 128 P CA -0.268 62.913 63.100 0.136 0.000 0.794 128 P CB 1.524 33.339 31.700 0.193 0.000 0.955 129 E N 2.578 122.835 120.200 0.095 0.000 2.969 129 E HA 0.216 4.564 4.350 -0.003 0.000 0.213 129 E C -2.190 174.405 176.600 -0.008 0.000 1.107 129 E CA -1.860 54.578 56.400 0.064 0.000 1.007 129 E CB 0.473 30.238 29.700 0.108 0.000 1.326 129 E HN 0.415 nan 8.360 nan 0.000 0.432 130 P HA 0.099 nan 4.420 nan 0.000 0.282 130 P C -0.464 176.960 177.300 0.206 0.000 1.262 130 P CA -0.064 63.052 63.100 0.026 0.000 0.773 130 P CB 1.281 32.896 31.700 -0.141 0.000 0.879 131 E N 2.422 122.724 120.200 0.171 0.000 2.227 131 E HA 0.636 4.984 4.350 -0.003 0.000 0.268 131 E C -0.372 176.305 176.600 0.129 0.000 0.990 131 E CA -0.542 55.884 56.400 0.043 0.000 0.856 131 E CB 0.957 30.575 29.700 -0.137 0.000 1.159 131 E HN 0.473 nan 8.360 nan 0.000 0.401 132 F N -1.236 118.539 119.950 -0.291 0.000 2.789 132 F HA 0.651 5.176 4.527 -0.003 0.000 0.319 132 F C -1.616 173.810 175.800 -0.624 0.000 1.168 132 F CA -1.273 56.425 58.000 -0.503 0.000 0.934 132 F CB 0.952 39.388 39.000 -0.941 0.000 1.375 132 F HN 0.258 nan 8.300 nan 0.000 0.480 133 F N 1.448 121.225 119.950 -0.288 0.000 2.532 133 F HA 0.705 5.230 4.527 -0.003 0.000 0.321 133 F C -0.823 174.657 175.800 -0.533 0.000 1.089 133 F CA -0.845 56.855 58.000 -0.500 0.000 0.926 133 F CB 2.248 40.807 39.000 -0.735 0.000 1.168 133 F HN 0.334 nan 8.300 nan 0.000 0.459 134 L N 4.321 125.376 121.223 -0.280 0.000 2.319 134 L HA 0.506 4.844 4.340 -0.003 0.000 0.281 134 L C -0.972 175.863 176.870 -0.059 0.000 1.005 134 L CA -0.316 54.423 54.840 -0.169 0.000 0.828 134 L CB 0.993 43.021 42.059 -0.053 0.000 1.227 134 L HN 0.562 nan 8.230 nan 0.000 0.415 135 F N 1.087 121.125 119.950 0.147 0.000 2.572 135 F HA 0.377 4.902 4.527 -0.004 0.000 0.342 135 F C 0.859 176.730 175.800 0.119 0.000 1.064 135 F CA -0.879 57.209 58.000 0.147 0.000 1.008 135 F CB 1.808 40.899 39.000 0.153 0.000 1.303 135 F HN 0.403 nan 8.300 nan 0.000 0.492 136 D N -0.595 120.016 120.400 0.351 0.000 2.379 136 D HA 0.057 4.695 4.640 -0.003 0.000 0.218 136 D C -0.684 175.721 176.300 0.176 0.000 1.006 136 D CA 0.994 55.123 54.000 0.215 0.000 0.893 136 D CB 0.436 41.346 40.800 0.184 0.000 1.019 136 D HN 0.447 nan 8.370 nan 0.000 0.503 137 D N -0.408 120.101 120.400 0.181 0.000 2.977 137 D HA 0.383 5.021 4.640 -0.003 0.000 0.220 137 D C -1.812 174.543 176.300 0.092 0.000 1.267 137 D CA -0.619 53.451 54.000 0.117 0.000 0.884 137 D CB 1.877 42.726 40.800 0.082 0.000 1.667 137 D HN -0.186 nan 8.370 nan 0.000 0.536 138 I N 2.650 123.277 120.570 0.095 0.000 2.512 138 I HA 0.565 4.733 4.170 -0.003 0.000 0.287 138 I C -1.587 174.552 176.117 0.037 0.000 1.069 138 I CA -0.169 61.191 61.300 0.100 0.000 1.056 138 I CB 1.328 39.475 38.000 0.244 0.000 1.229 138 I HN 0.438 nan 8.210 nan 0.000 0.429 139 R N 6.726 127.240 120.500 0.022 0.000 2.686 139 R HA 0.851 5.189 4.340 -0.003 0.000 0.283 139 R C -1.615 174.650 176.300 -0.057 0.000 0.978 139 R CA -0.550 55.496 56.100 -0.090 0.000 0.897 139 R CB 2.008 32.312 30.300 0.006 0.000 1.192 139 R HN 0.574 nan 8.270 nan 0.000 0.457 140 F N -1.364 118.464 119.950 -0.204 0.000 2.741 140 F HA 0.871 5.396 4.527 -0.004 0.000 0.311 140 F C -0.706 174.790 175.800 -0.507 0.000 1.149 140 F CA -1.068 56.618 58.000 -0.523 0.000 0.930 140 F CB 1.371 40.199 39.000 -0.287 0.000 1.312 140 F HN 0.660 nan 8.300 nan 0.000 0.450 141 G N -0.179 108.442 108.800 -0.298 0.000 2.387 141 G HA2 0.784 4.741 3.960 -0.003 0.000 0.294 141 G HA3 0.784 4.741 3.960 -0.003 0.000 0.294 141 G C -2.490 172.407 174.900 -0.005 0.000 1.509 141 G CA -0.320 44.749 45.100 -0.051 0.000 0.806 141 G HN 1.838 nan 8.290 nan 0.000 0.546 142 A N -0.187 122.663 122.820 0.051 0.000 2.465 142 A HA 0.975 5.293 4.320 -0.003 0.000 0.292 142 A C -0.163 177.449 177.584 0.046 0.000 1.041 142 A CA 0.381 52.444 52.037 0.045 0.000 0.718 142 A CB 1.390 20.406 19.000 0.027 0.000 1.266 142 A HN 2.359 nan 8.150 nan 0.000 0.403 143 S N 1.627 117.353 115.700 0.044 0.000 2.720 143 S HA 0.591 5.059 4.470 -0.003 0.000 0.287 143 S C 0.901 175.521 174.600 0.034 0.000 1.168 143 S CA -0.020 58.202 58.200 0.035 0.000 0.832 143 S CB 0.617 63.835 63.200 0.031 0.000 1.166 143 S HN 1.356 nan 8.310 nan 0.000 0.493 144 I N 1.552 122.140 120.570 0.030 0.000 2.264 144 I HA -0.177 3.991 4.170 -0.003 0.000 0.248 144 I C 2.023 178.161 176.117 0.035 0.000 1.111 144 I CA 2.161 63.482 61.300 0.035 0.000 1.382 144 I CB -0.263 37.755 38.000 0.030 0.000 1.060 144 I HN 0.845 nan 8.210 nan 0.000 0.418 145 S N -0.377 115.334 115.700 0.019 0.000 2.603 145 S HA 0.400 4.868 4.470 -0.003 0.000 0.220 145 S C 0.693 175.276 174.600 -0.028 0.000 0.967 145 S CA 0.128 58.329 58.200 0.001 0.000 0.920 145 S CB 0.211 63.404 63.200 -0.011 0.000 0.773 145 S HN 0.687 nan 8.310 nan 0.000 0.529 146 G N -0.004 108.788 108.800 -0.013 0.000 2.327 146 G HA2 0.455 4.413 3.960 -0.003 0.000 0.291 146 G HA3 0.455 4.413 3.960 -0.003 0.000 0.291 146 G C -1.520 173.386 174.900 0.010 0.000 1.290 146 G CA -0.286 44.787 45.100 -0.045 0.000 0.857 146 G HN 0.843 nan 8.290 nan 0.000 0.520 147 S N -0.436 115.269 115.700 0.009 0.000 2.596 147 S HA 0.917 5.385 4.470 -0.003 0.000 0.270 147 S C -1.083 173.577 174.600 0.101 0.000 1.155 147 S CA -0.428 57.798 58.200 0.044 0.000 0.827 147 S CB 2.275 65.467 63.200 -0.013 0.000 1.130 147 S HN 2.117 nan 8.310 nan 0.000 0.467 148 H N -1.655 117.392 119.070 -0.038 0.000 3.005 148 H HA 0.740 5.294 4.556 -0.003 0.000 0.311 148 H C -2.304 173.030 175.328 0.010 0.000 1.366 148 H CA -0.781 55.239 56.048 -0.046 0.000 1.210 148 H CB 0.877 30.604 29.762 -0.059 0.000 1.894 148 H HN 0.959 nan 8.280 nan 0.000 0.520 149 V N 1.078 120.966 119.914 -0.043 0.000 2.777 149 V HA 0.778 4.896 4.120 -0.003 0.000 0.306 149 V C -1.393 174.700 176.094 -0.002 0.000 1.112 149 V CA 0.230 62.506 62.300 -0.040 0.000 0.917 149 V CB 1.222 33.005 31.823 -0.065 0.000 1.018 149 V HN 1.308 nan 8.190 nan 0.000 0.426 150 A N 7.648 130.477 122.820 0.014 0.000 2.357 150 A HA 0.854 5.172 4.320 -0.003 0.000 0.295 150 A C -0.967 176.546 177.584 -0.118 0.000 1.121 150 A CA -0.471 51.527 52.037 -0.064 0.000 0.742 150 A CB 0.970 19.965 19.000 -0.009 0.000 1.181 150 A HN 0.847 nan 8.150 nan 0.000 0.454 151 I N 1.611 122.028 120.570 -0.254 0.000 2.437 151 I HA 0.499 4.667 4.170 -0.003 0.000 0.298 151 I C -0.696 175.306 176.117 -0.190 0.000 0.984 151 I CA -0.288 60.794 61.300 -0.362 0.000 1.214 151 I CB 1.993 39.625 38.000 -0.613 0.000 1.365 151 I HN 0.618 nan 8.210 nan 0.000 0.469 152 D N 3.647 124.007 120.400 -0.066 0.000 2.927 152 D HA 0.444 5.082 4.640 -0.003 0.000 0.219 152 D C -1.805 174.640 176.300 0.240 0.000 1.248 152 D CA -0.269 53.883 54.000 0.253 0.000 0.861 152 D CB 2.107 43.030 40.800 0.204 0.000 1.677 152 D HN 0.524 nan 8.370 nan 0.000 0.511 153 D N 2.111 122.684 120.400 0.289 0.000 2.655 153 D HA 0.218 4.856 4.640 -0.003 0.000 0.229 153 D C 0.477 176.827 176.300 0.084 0.000 1.229 153 D CA -0.629 53.502 54.000 0.217 0.000 0.807 153 D CB 1.532 42.531 40.800 0.331 0.000 1.514 153 D HN 0.229 nan 8.370 nan 0.000 0.444 154 I N 1.836 122.468 120.570 0.104 0.000 2.423 154 I HA -0.130 4.038 4.170 -0.003 0.000 0.254 154 I C 1.379 177.467 176.117 -0.047 0.000 1.151 154 I CA 1.755 63.082 61.300 0.045 0.000 1.421 154 I CB 0.017 38.033 38.000 0.028 0.000 1.079 154 I HN 0.507 nan 8.210 nan 0.000 0.431 155 E N 0.143 120.319 120.200 -0.039 0.000 2.385 155 E HA 0.108 4.456 4.350 -0.003 0.000 0.194 155 E C 1.217 177.667 176.600 -0.250 0.000 1.013 155 E CA 0.339 56.696 56.400 -0.071 0.000 0.866 155 E CB -0.194 29.540 29.700 0.057 0.000 0.832 155 E HN 0.552 nan 8.360 nan 0.000 0.500 156 G N 1.092 109.576 108.800 -0.527 0.000 2.202 156 G HA2 0.059 4.017 3.960 -0.003 0.000 0.251 156 G HA3 0.059 4.017 3.960 -0.003 0.000 0.251 156 G C 0.977 175.257 174.900 -1.033 0.000 1.219 156 G CA 0.398 44.685 45.100 -1.355 0.000 0.943 156 G HN 0.187 nan 8.290 nan 0.000 0.465 157 A N 3.059 125.517 122.820 -0.604 0.000 2.024 157 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 157 A C 1.944 179.467 177.584 -0.101 0.000 1.164 157 A CA 1.806 53.714 52.037 -0.214 0.000 0.643 157 A CB -0.593 18.391 19.000 -0.027 0.000 0.806 157 A HN 1.149 nan 8.150 nan 0.000 0.451 158 W N -0.321 121.009 121.300 0.050 0.000 2.525 158 W HA 0.037 4.696 4.660 -0.003 0.000 0.259 158 W C 0.894 177.441 176.519 0.047 0.000 1.253 158 W CA 0.660 58.027 57.345 0.037 0.000 1.262 158 W CB -0.607 28.866 29.460 0.022 0.000 1.122 158 W HN 0.170 nan 8.180 nan 0.000 0.607 159 N N 0.977 119.595 118.700 -0.136 0.000 2.398 159 N HA -0.080 4.658 4.740 -0.003 0.000 0.188 159 N C 1.698 177.256 175.510 0.079 0.000 1.122 159 N CA 1.172 54.240 53.050 0.030 0.000 0.866 159 N CB -0.176 38.320 38.487 0.015 0.000 0.970 159 N HN 0.401 nan 8.380 nan 0.000 0.462 160 S N -0.221 115.497 115.700 0.029 0.000 2.440 160 S HA -0.119 4.349 4.470 -0.003 0.000 0.238 160 S C 1.839 176.471 174.600 0.054 0.000 1.010 160 S CA 1.321 59.536 58.200 0.026 0.000 0.972 160 S CB -0.248 62.959 63.200 0.012 0.000 0.774 160 S HN 0.324 nan 8.310 nan 0.000 0.501 161 S N -0.270 115.475 115.700 0.076 0.000 2.524 161 S HA 0.198 4.666 4.470 -0.003 0.000 0.215 161 S C 0.546 175.184 174.600 0.064 0.000 0.986 161 S CA -0.367 57.872 58.200 0.065 0.000 0.911 161 S CB -0.457 62.780 63.200 0.062 0.000 0.805 161 S HN 0.353 nan 8.310 nan 0.000 0.501 162 T N 3.733 118.337 114.554 0.084 0.000 2.916 162 T HA 0.194 4.542 4.350 -0.003 0.000 0.303 162 T C -0.120 174.572 174.700 -0.012 0.000 1.025 162 T CA 0.103 62.200 62.100 -0.006 0.000 1.142 162 T CB 0.509 69.317 68.868 -0.100 0.000 0.947 162 T HN 0.276 nan 8.240 nan 0.000 0.544 163 K N 2.714 123.053 120.400 -0.101 0.000 2.258 163 K HA 0.325 4.643 4.320 -0.003 0.000 0.284 163 K C -0.918 175.586 176.600 -0.161 0.000 1.051 163 K CA -0.247 56.015 56.287 -0.043 0.000 0.923 163 K CB 0.722 33.202 32.500 -0.035 0.000 1.046 163 K HN 0.550 nan 8.250 nan 0.000 0.474 164 Y N 0.473 120.776 120.300 0.005 0.000 2.549 164 Y HA 0.030 4.578 4.550 -0.003 0.000 0.339 164 Y C 1.531 177.434 175.900 0.005 0.000 1.053 164 Y CA -0.541 57.563 58.100 0.007 0.000 1.105 164 Y CB 1.551 40.014 38.460 0.004 0.000 1.258 164 Y HN 0.660 nan 8.280 nan 0.000 0.478 165 E N -0.194 120.107 120.200 0.167 0.000 2.427 165 E HA 0.019 4.367 4.350 -0.003 0.000 0.196 165 E C 0.942 177.592 176.600 0.083 0.000 1.028 165 E CA 0.925 57.380 56.400 0.091 0.000 0.864 165 E CB 0.024 29.759 29.700 0.058 0.000 0.813 165 E HN 0.834 nan 8.360 nan 0.000 0.514 166 G N 0.565 109.424 108.800 0.099 0.000 3.651 166 G HA2 0.473 4.431 3.960 -0.003 0.000 0.279 166 G HA3 0.473 4.431 3.960 -0.003 0.000 0.279 166 G C 0.318 175.248 174.900 0.050 0.000 1.024 166 G CA -0.087 45.046 45.100 0.056 0.000 0.813 166 G HN 0.532 nan 8.290 nan 0.000 0.518 167 G N 0.191 109.042 108.800 0.086 0.000 2.788 167 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 167 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 167 G C -0.832 174.101 174.900 0.055 0.000 1.147 167 G CA -0.691 44.450 45.100 0.068 0.000 0.755 167 G HN 0.434 nan 8.290 nan 0.000 0.634 168 N N 0.871 119.615 118.700 0.073 0.000 2.430 168 N HA 0.261 4.999 4.740 -0.003 0.000 0.265 168 N C 1.346 176.801 175.510 -0.092 0.000 1.100 168 N CA -0.541 52.510 53.050 0.002 0.000 0.961 168 N CB 1.014 39.585 38.487 0.139 0.000 1.075 168 N HN 0.459 nan 8.380 nan 0.000 0.478 169 K N 2.520 122.814 120.400 -0.176 0.000 2.305 169 K HA 0.092 4.410 4.320 -0.003 0.000 0.199 169 K C 1.073 177.541 176.600 -0.221 0.000 1.047 169 K CA 0.724 56.925 56.287 -0.143 0.000 0.976 169 K CB -0.334 32.104 32.500 -0.103 0.000 0.765 169 K HN 0.823 nan 8.250 nan 0.000 0.474 170 G N 2.002 110.671 108.800 -0.218 0.000 2.168 170 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.263 170 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.263 170 G C -0.178 174.526 174.900 -0.327 0.000 0.977 170 G CA 0.293 45.241 45.100 -0.253 0.000 0.659 170 G HN 0.416 nan 8.290 nan 0.000 0.533 171 H N 0.964 119.999 119.070 -0.058 0.000 2.818 171 H HA 0.420 4.974 4.556 -0.003 0.000 0.269 171 H C 1.011 176.305 175.328 -0.056 0.000 1.277 171 H CA 0.283 56.302 56.048 -0.048 0.000 1.290 171 H CB 0.196 29.934 29.762 -0.040 0.000 1.479 171 H HN 0.752 nan 8.280 nan 0.000 0.507 172 R N 2.001 122.516 120.500 0.025 0.000 2.771 172 R HA 0.510 4.848 4.340 -0.003 0.000 0.274 172 R C -3.111 173.175 176.300 -0.023 0.000 0.987 172 R CA -2.145 53.945 56.100 -0.016 0.000 0.908 172 R CB 1.431 31.690 30.300 -0.069 0.000 1.213 172 R HN 0.169 nan 8.270 nan 0.000 0.468 173 P HA 0.071 nan 4.420 nan 0.000 0.271 173 P C -0.057 177.229 177.300 -0.024 0.000 1.226 173 P CA 0.084 63.155 63.100 -0.047 0.000 0.765 173 P CB 1.132 32.772 31.700 -0.101 0.000 0.835 174 G N 2.482 111.278 108.800 -0.006 0.000 2.653 174 G HA2 0.252 4.210 3.960 -0.003 0.000 0.265 174 G HA3 0.252 4.210 3.960 -0.003 0.000 0.265 174 G C -0.252 174.666 174.900 0.030 0.000 1.237 174 G CA -0.664 44.442 45.100 0.010 0.000 0.946 174 G HN 0.387 nan 8.290 nan 0.000 0.522 175 V N 1.038 120.980 119.914 0.047 0.000 2.557 175 V HA 0.059 4.177 4.120 -0.003 0.000 0.301 175 V C 1.126 177.240 176.094 0.033 0.000 1.026 175 V CA 0.791 63.127 62.300 0.060 0.000 1.137 175 V CB 0.561 32.421 31.823 0.060 0.000 0.917 175 V HN 0.967 nan 8.190 nan 0.000 0.484 176 K N 2.686 123.107 120.400 0.036 0.000 3.274 176 K HA -0.199 4.119 4.320 -0.003 0.000 0.300 176 K C 1.125 177.725 176.600 -0.000 0.000 1.230 176 K CA 0.852 57.139 56.287 0.001 0.000 0.884 176 K CB -1.332 31.151 32.500 -0.029 0.000 1.242 176 K HN 1.024 nan 8.250 nan 0.000 0.467 177 G N -0.480 108.332 108.800 0.020 0.000 3.519 177 G HA2 0.272 4.229 3.960 -0.003 0.000 0.269 177 G HA3 0.272 4.229 3.960 -0.003 0.000 0.269 177 G C 0.827 175.736 174.900 0.015 0.000 1.028 177 G CA 0.306 45.417 45.100 0.019 0.000 0.809 177 G HN 0.265 nan 8.290 nan 0.000 0.521 178 G N -0.099 108.712 108.800 0.019 0.000 3.262 178 G HA2 0.118 4.076 3.960 -0.003 0.000 0.228 178 G HA3 0.118 4.076 3.960 -0.003 0.000 0.228 178 G C -0.287 174.631 174.900 0.029 0.000 1.197 178 G CA -0.313 44.705 45.100 -0.136 0.000 0.819 178 G HN 0.238 nan 8.290 nan 0.000 0.531 179 Y N 0.855 121.110 120.300 -0.076 0.000 2.425 179 Y HA 0.408 4.957 4.550 -0.002 0.000 0.347 179 Y C 0.467 176.398 175.900 0.052 0.000 0.976 179 Y CA -1.949 56.110 58.100 -0.068 0.000 1.190 179 Y CB -0.021 38.282 38.460 -0.262 0.000 1.136 179 Y HN 0.237 nan 8.280 nan 0.000 0.517 180 F N 2.064 121.911 119.950 -0.171 0.000 2.935 180 F HA -0.270 4.254 4.527 -0.004 0.000 0.317 180 F C -1.578 174.150 175.800 -0.120 0.000 0.699 180 F CA -0.244 57.632 58.000 -0.205 0.000 1.127 180 F CB -2.619 36.184 39.000 -0.327 0.000 1.491 180 F HN 0.400 nan 8.300 nan 0.000 0.337 181 P HA 0.230 nan 4.420 nan 0.000 0.265 181 P C 0.183 177.475 177.300 -0.014 0.000 1.187 181 P CA 0.213 63.316 63.100 0.006 0.000 0.766 181 P CB 0.681 32.366 31.700 -0.025 0.000 0.820 182 V N 1.978 121.874 119.914 -0.030 0.000 3.133 182 V HA 0.366 4.484 4.120 -0.003 0.000 0.305 182 V C -2.251 173.818 176.094 -0.041 0.000 1.084 182 V CA -2.120 60.156 62.300 -0.041 0.000 1.089 182 V CB -0.568 31.226 31.823 -0.049 0.000 1.073 182 V HN 0.391 nan 8.190 nan 0.000 0.477 183 P HA 0.187 nan 4.420 nan 0.000 0.269 183 P C -1.891 175.371 177.300 -0.063 0.000 1.217 183 P CA -0.856 62.229 63.100 -0.026 0.000 0.783 183 P CB -0.113 31.583 31.700 -0.007 0.000 0.898 184 P HA -0.020 nan 4.420 nan 0.000 0.245 184 P C 0.980 178.285 177.300 0.008 0.000 1.212 184 P CA 0.528 63.614 63.100 -0.023 0.000 0.774 184 P CB 0.090 31.787 31.700 -0.007 0.000 0.999 185 V N 0.798 120.703 119.914 -0.015 0.000 2.343 185 V HA -0.147 3.971 4.120 -0.003 0.000 0.247 185 V C 1.200 177.284 176.094 -0.016 0.000 1.051 185 V CA 1.846 64.147 62.300 0.001 0.000 1.036 185 V CB -1.084 30.724 31.823 -0.024 0.000 0.654 185 V HN 0.211 nan 8.190 nan 0.000 0.451 186 D N -0.117 120.276 120.400 -0.013 0.000 2.347 186 D HA 0.117 4.755 4.640 -0.003 0.000 0.235 186 D C 1.018 177.363 176.300 0.074 0.000 1.149 186 D CA 0.500 54.527 54.000 0.044 0.000 0.850 186 D CB 1.301 42.136 40.800 0.059 0.000 1.061 186 D HN 0.277 nan 8.370 nan 0.000 0.487 187 S N 2.228 117.988 115.700 0.101 0.000 2.575 187 S HA 0.223 4.691 4.470 -0.003 0.000 0.215 187 S C 1.119 175.758 174.600 0.066 0.000 0.966 187 S CA -0.012 58.231 58.200 0.072 0.000 0.911 187 S CB 0.355 63.594 63.200 0.064 0.000 0.780 187 S HN 0.390 nan 8.310 nan 0.000 0.514 188 A N 0.601 123.461 122.820 0.067 0.000 2.574 188 A HA 0.463 4.781 4.320 -0.003 0.000 0.283 188 A C 1.629 179.188 177.584 -0.042 0.000 1.270 188 A CA -0.155 51.879 52.037 -0.005 0.000 0.945 188 A CB -0.067 18.896 19.000 -0.062 0.000 1.127 188 A HN 0.394 nan 8.150 nan 0.000 0.522 189 Q N 1.041 120.851 119.800 0.018 0.000 1.993 189 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 189 Q C 1.154 177.143 176.000 -0.017 0.000 0.984 189 Q CA 2.471 58.296 55.803 0.036 0.000 0.837 189 Q CB -0.167 28.617 28.738 0.077 0.000 0.902 189 Q HN 0.593 nan 8.270 nan 0.000 0.423 190 D N -0.172 120.244 120.400 0.026 0.000 2.123 190 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 190 D C 1.958 178.234 176.300 -0.041 0.000 0.992 190 D CA 1.567 55.604 54.000 0.062 0.000 0.833 190 D CB -0.169 40.732 40.800 0.168 0.000 0.954 190 D HN 0.419 nan 8.370 nan 0.000 0.455 191 I N 0.787 121.245 120.570 -0.187 0.000 2.142 191 I HA -0.239 3.929 4.170 -0.003 0.000 0.240 191 I C 2.622 178.466 176.117 -0.454 0.000 1.078 191 I CA 1.034 61.986 61.300 -0.579 0.000 1.343 191 I CB -0.326 37.361 38.000 -0.521 0.000 1.046 191 I HN -0.114 nan 8.210 nan 0.000 0.405 192 R N 0.703 120.962 120.500 -0.402 0.000 2.073 192 R HA -0.115 4.223 4.340 -0.003 0.000 0.234 192 R C 2.576 178.563 176.300 -0.522 0.000 1.134 192 R CA 1.778 57.555 56.100 -0.539 0.000 0.952 192 R CB -0.491 29.282 30.300 -0.878 0.000 0.850 192 R HN 0.275 nan 8.270 nan 0.000 0.433 193 S N 0.713 116.161 115.700 -0.420 0.000 2.382 193 S HA -0.129 4.339 4.470 -0.003 0.000 0.228 193 S C 1.723 176.286 174.600 -0.060 0.000 1.027 193 S CA 0.989 59.130 58.200 -0.098 0.000 0.991 193 S CB -0.111 63.132 63.200 0.072 0.000 0.823 193 S HN 0.268 nan 8.310 nan 0.000 0.469 194 E N 1.194 121.343 120.200 -0.085 0.000 2.077 194 E HA -0.078 4.270 4.350 -0.003 0.000 0.193 194 E C 2.002 178.560 176.600 -0.070 0.000 0.989 194 E CA 0.993 57.376 56.400 -0.028 0.000 0.800 194 E CB -0.291 29.418 29.700 0.014 0.000 0.746 194 E HN 0.548 nan 8.360 nan 0.000 0.452 195 M N -0.359 119.145 119.600 -0.160 0.000 2.149 195 M HA -0.213 4.265 4.480 -0.003 0.000 0.261 195 M C 2.622 178.854 176.300 -0.112 0.000 1.064 195 M CA 1.180 56.381 55.300 -0.164 0.000 1.102 195 M CB -0.384 32.064 32.600 -0.253 0.000 1.369 195 M HN 0.165 nan 8.290 nan 0.000 0.408 196 C N 0.348 119.601 119.300 -0.078 0.000 2.453 196 C HA -0.096 4.362 4.460 -0.003 0.000 0.277 196 C C 2.669 177.658 174.990 -0.002 0.000 1.262 196 C CA 0.564 59.576 59.018 -0.010 0.000 1.718 196 C CB -1.080 26.699 27.740 0.066 0.000 2.031 196 C HN 0.529 nan 8.230 nan 0.000 0.480 197 L N 0.610 121.832 121.223 -0.001 0.000 2.012 197 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 197 L C 2.564 179.423 176.870 -0.018 0.000 1.073 197 L CA 1.353 56.193 54.840 0.000 0.000 0.748 197 L CB -0.918 41.146 42.059 0.008 0.000 0.891 197 L HN 0.220 nan 8.230 nan 0.000 0.431 198 V N -0.556 119.337 119.914 -0.034 0.000 2.358 198 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 198 V C 2.514 178.579 176.094 -0.048 0.000 1.047 198 V CA 1.753 64.014 62.300 -0.064 0.000 1.035 198 V CB -0.434 31.344 31.823 -0.075 0.000 0.658 198 V HN 0.377 nan 8.190 nan 0.000 0.452 199 M N -0.480 119.101 119.600 -0.033 0.000 2.108 199 M HA -0.234 4.244 4.480 -0.003 0.000 0.261 199 M C 2.270 178.573 176.300 0.005 0.000 1.066 199 M CA 1.965 57.259 55.300 -0.010 0.000 1.107 199 M CB -0.525 32.067 32.600 -0.013 0.000 1.356 199 M HN 0.395 nan 8.290 nan 0.000 0.406 200 E N -0.019 120.182 120.200 0.002 0.000 2.106 200 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 200 E C 1.914 178.512 176.600 -0.004 0.000 0.984 200 E CA 1.016 57.419 56.400 0.005 0.000 0.806 200 E CB -0.162 29.543 29.700 0.008 0.000 0.750 200 E HN 0.621 nan 8.360 nan 0.000 0.458 201 Q N -0.335 119.454 119.800 -0.018 0.000 2.437 201 Q HA -0.021 4.317 4.340 -0.003 0.000 0.210 201 Q C 1.393 177.375 176.000 -0.030 0.000 0.972 201 Q CA 0.728 56.515 55.803 -0.027 0.000 0.903 201 Q CB 0.093 28.799 28.738 -0.053 0.000 0.967 201 Q HN 0.286 nan 8.270 nan 0.000 0.486 202 M N -1.303 118.284 119.600 -0.022 0.000 2.475 202 M HA 0.212 4.690 4.480 -0.003 0.000 0.283 202 M C 0.540 176.846 176.300 0.010 0.000 1.165 202 M CA 0.276 55.569 55.300 -0.012 0.000 0.976 202 M CB 1.132 33.729 32.600 -0.005 0.000 1.428 202 M HN 0.360 nan 8.290 nan 0.000 0.495 203 G N 0.679 109.485 108.800 0.010 0.000 2.194 203 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.236 203 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.236 203 G C -0.158 174.749 174.900 0.012 0.000 0.987 203 G CA -0.440 44.668 45.100 0.014 0.000 0.635 203 G HN 0.301 nan 8.290 nan 0.000 0.520 204 L N 0.571 121.807 121.223 0.023 0.000 2.456 204 L HA 0.693 5.031 4.340 -0.003 0.000 0.257 204 L C 0.658 177.537 176.870 0.015 0.000 1.162 204 L CA -0.568 54.290 54.840 0.030 0.000 0.808 204 L CB 1.683 43.785 42.059 0.071 0.000 1.136 204 L HN -0.007 nan 8.230 nan 0.000 0.466 205 V N 2.209 122.127 119.914 0.006 0.000 2.407 205 V HA 0.370 4.488 4.120 -0.003 0.000 0.291 205 V C -0.362 175.747 176.094 0.025 0.000 1.018 205 V CA -0.780 61.518 62.300 -0.003 0.000 0.842 205 V CB 1.828 33.624 31.823 -0.045 0.000 0.996 205 V HN 0.403 nan 8.190 nan 0.000 0.426 206 V N 4.526 124.465 119.914 0.041 0.000 2.498 206 V HA 0.275 4.393 4.120 -0.003 0.000 0.279 206 V C 0.909 177.037 176.094 0.057 0.000 1.048 206 V CA 0.048 62.390 62.300 0.069 0.000 0.967 206 V CB 1.536 33.406 31.823 0.078 0.000 0.988 206 V HN 0.992 nan 8.190 nan 0.000 0.473 207 E N 2.480 122.725 120.200 0.075 0.000 2.290 207 E HA 0.513 4.861 4.350 -0.003 0.000 0.197 207 E C 0.382 177.018 176.600 0.060 0.000 0.948 207 E CA 0.757 57.193 56.400 0.061 0.000 0.895 207 E CB 0.885 30.626 29.700 0.069 0.000 0.865 207 E HN 0.878 nan 8.360 nan 0.000 0.486 208 A N 0.127 123.004 122.820 0.095 0.000 2.567 208 A HA 0.516 4.834 4.320 -0.003 0.000 0.291 208 A C -1.874 175.812 177.584 0.170 0.000 1.048 208 A CA -0.796 51.292 52.037 0.085 0.000 0.661 208 A CB 0.823 19.884 19.000 0.103 0.000 1.288 208 A HN 0.302 nan 8.150 nan 0.000 0.424 209 H N -0.455 118.665 119.070 0.084 0.000 2.974 209 H HA 0.888 5.442 4.556 -0.003 0.000 0.366 209 H C -0.952 174.400 175.328 0.040 0.000 1.155 209 H CA -0.189 55.870 56.048 0.019 0.000 1.186 209 H CB 0.987 30.737 29.762 -0.020 0.000 1.799 209 H HN 1.458 nan 8.280 nan 0.000 0.541 210 H N -0.790 118.409 119.070 0.216 0.000 2.987 210 H HA 0.336 4.890 4.556 -0.003 0.000 0.316 210 H C -1.458 173.961 175.328 0.153 0.000 1.380 210 H CA -1.066 55.042 56.048 0.101 0.000 1.160 210 H CB 0.552 30.280 29.762 -0.057 0.000 1.865 210 H HN 0.902 nan 8.280 nan 0.000 0.521 211 H N 0.279 119.489 119.070 0.233 0.000 2.615 211 H HA 0.276 4.830 4.556 -0.003 0.000 0.363 211 H C -0.031 175.587 175.328 0.483 0.000 1.148 211 H CA -0.107 56.051 56.048 0.184 0.000 1.401 211 H CB 0.863 30.738 29.762 0.187 0.000 1.461 211 H HN 0.577 nan 8.280 nan 0.000 0.588 212 E N 1.962 122.373 120.200 0.351 0.000 2.601 212 E HA 0.079 4.427 4.350 -0.003 0.000 0.250 212 E C 1.299 178.080 176.600 0.301 0.000 1.099 212 E CA -0.434 56.172 56.400 0.343 0.000 0.968 212 E CB 1.433 31.051 29.700 -0.138 0.000 1.290 212 E HN 0.498 nan 8.360 nan 0.000 0.505 213 V N 0.764 120.554 119.914 -0.207 0.000 2.343 213 V HA -0.155 3.963 4.120 -0.003 0.000 0.247 213 V C 1.148 177.249 176.094 0.012 0.000 1.051 213 V CA 1.781 63.956 62.300 -0.209 0.000 1.036 213 V CB -0.702 30.906 31.823 -0.359 0.000 0.654 213 V HN 0.616 nan 8.190 nan 0.000 0.451 214 A N -0.072 122.775 122.820 0.046 0.000 2.425 214 A HA 0.365 4.683 4.320 -0.003 0.000 0.242 214 A C 0.684 178.434 177.584 0.277 0.000 1.077 214 A CA 0.649 52.800 52.037 0.191 0.000 0.781 214 A CB 0.157 19.390 19.000 0.388 0.000 1.020 214 A HN 0.333 nan 8.150 nan 0.000 0.494 215 T N 0.047 114.758 114.554 0.261 0.000 2.729 215 T HA 0.422 4.770 4.350 -0.003 0.000 0.298 215 T C 1.024 175.916 174.700 0.322 0.000 1.013 215 T CA 1.154 63.380 62.100 0.210 0.000 0.957 215 T CB 0.130 69.054 68.868 0.094 0.000 1.130 215 T HN 2.377 nan 8.240 nan 0.000 0.526 216 A N -0.449 122.476 122.820 0.174 0.000 2.822 216 A HA 0.100 4.418 4.320 -0.003 0.000 0.287 216 A C 1.392 179.278 177.584 0.504 0.000 1.479 216 A CA 1.423 53.627 52.037 0.279 0.000 0.779 216 A CB -2.329 16.908 19.000 0.396 0.000 1.022 216 A HN 2.599 nan 8.150 nan 0.000 0.532 217 G N -1.987 107.007 108.800 0.322 0.000 2.171 217 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.238 217 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.238 217 G C -0.155 174.576 174.900 -0.281 0.000 1.039 217 G CA 0.898 46.041 45.100 0.072 0.000 0.759 217 G HN 1.693 nan 8.290 nan 0.000 0.501 218 Q N -0.310 119.218 119.800 -0.454 0.000 2.304 218 Q HA 0.524 4.862 4.340 -0.003 0.000 0.260 218 Q C 0.335 175.736 176.000 -0.998 0.000 0.965 218 Q CA 0.093 55.250 55.803 -1.077 0.000 0.898 218 Q CB 0.331 28.406 28.738 -1.105 0.000 1.196 218 Q HN 0.595 nan 8.270 nan 0.000 0.402 219 N N 1.994 120.010 118.700 -1.141 0.000 2.647 219 N HA 0.451 5.189 4.740 -0.003 0.000 0.266 219 N C -1.862 172.910 175.510 -1.230 0.000 1.373 219 N CA -0.782 51.613 53.050 -1.093 0.000 0.807 219 N CB 1.953 39.817 38.487 -1.038 0.000 1.513 219 N HN 0.509 nan 8.380 nan 0.000 0.505 220 E N 0.330 120.035 120.200 -0.826 0.000 2.335 220 E HA 0.454 4.802 4.350 -0.003 0.000 0.280 220 E C -1.970 174.515 176.600 -0.192 0.000 0.918 220 E CA -0.561 55.544 56.400 -0.492 0.000 0.765 220 E CB 1.884 31.301 29.700 -0.471 0.000 1.218 220 E HN 0.229 nan 8.360 nan 0.000 0.425 221 V N 2.671 122.706 119.914 0.202 0.000 2.376 221 V HA 0.551 4.669 4.120 -0.003 0.000 0.287 221 V C -0.224 176.083 176.094 0.355 0.000 1.015 221 V CA -0.572 61.880 62.300 0.253 0.000 0.834 221 V CB 1.222 33.166 31.823 0.203 0.000 1.001 221 V HN 0.746 nan 8.190 nan 0.000 0.428 222 A N 4.206 127.174 122.820 0.247 0.000 2.309 222 A HA 0.709 5.027 4.320 -0.003 0.000 0.290 222 A C 0.558 178.260 177.584 0.196 0.000 1.206 222 A CA -0.163 52.006 52.037 0.220 0.000 0.850 222 A CB 0.226 19.349 19.000 0.205 0.000 1.118 222 A HN 0.877 nan 8.150 nan 0.000 0.523 223 T N 0.487 115.151 114.554 0.183 0.000 2.940 223 T HA 0.627 4.975 4.350 -0.003 0.000 0.288 223 T C 0.108 174.859 174.700 0.085 0.000 1.033 223 T CA -0.866 61.318 62.100 0.140 0.000 1.033 223 T CB 1.141 70.114 68.868 0.174 0.000 1.079 223 T HN 0.751 nan 8.240 nan 0.000 0.496 224 R N 0.838 121.354 120.500 0.026 0.000 2.594 224 R HA 0.414 4.751 4.340 -0.003 0.000 0.272 224 R C 0.312 176.556 176.300 -0.094 0.000 1.074 224 R CA -0.804 55.270 56.100 -0.043 0.000 1.105 224 R CB 0.137 30.336 30.300 -0.168 0.000 1.008 224 R HN 0.689 nan 8.270 nan 0.000 0.472 225 F N 1.838 121.790 119.950 0.003 0.000 2.579 225 F HA 0.306 4.831 4.527 -0.004 0.000 0.311 225 F C 0.047 175.861 175.800 0.023 0.000 1.272 225 F CA -0.566 57.438 58.000 0.006 0.000 1.335 225 F CB 0.183 39.162 39.000 -0.034 0.000 1.191 225 F HN 0.522 nan 8.300 nan 0.000 0.575 226 N N -1.989 116.809 118.700 0.162 0.000 3.501 226 N HA 0.136 4.874 4.740 -0.003 0.000 0.235 226 N C -1.575 174.071 175.510 0.228 0.000 1.442 226 N CA 0.042 53.134 53.050 0.069 0.000 0.872 226 N CB 1.152 39.630 38.487 -0.016 0.000 1.414 226 N HN 1.026 nan 8.380 nan 0.000 0.485 227 T N -0.740 113.915 114.554 0.168 0.000 2.932 227 T HA 0.103 4.451 4.350 -0.003 0.000 0.312 227 T C 1.928 176.740 174.700 0.188 0.000 1.071 227 T CA 0.040 62.247 62.100 0.179 0.000 1.128 227 T CB 0.353 69.299 68.868 0.130 0.000 0.984 227 T HN 0.586 nan 8.240 nan 0.000 0.549 228 M N 1.780 121.512 119.600 0.220 0.000 2.226 228 M HA -0.231 4.247 4.480 -0.003 0.000 0.257 228 M C 2.190 178.562 176.300 0.120 0.000 1.070 228 M CA 2.750 58.119 55.300 0.115 0.000 1.087 228 M CB -1.053 31.601 32.600 0.089 0.000 1.278 228 M HN 0.908 nan 8.290 nan 0.000 0.426 229 T N -0.125 114.518 114.554 0.147 0.000 2.746 229 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 229 T C 1.686 176.496 174.700 0.184 0.000 1.039 229 T CA 1.796 64.012 62.100 0.194 0.000 1.142 229 T CB -0.317 68.655 68.868 0.173 0.000 0.866 229 T HN 0.421 nan 8.240 nan 0.000 0.444 230 K N 0.837 121.321 120.400 0.140 0.000 2.097 230 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 230 K C 2.310 178.971 176.600 0.103 0.000 1.049 230 K CA 1.204 57.560 56.287 0.114 0.000 0.933 230 K CB -0.026 32.525 32.500 0.085 0.000 0.717 230 K HN -0.029 nan 8.250 nan 0.000 0.442 231 K N 0.640 121.115 120.400 0.125 0.000 2.097 231 K HA -0.009 4.309 4.320 -0.003 0.000 0.205 231 K C 1.673 178.354 176.600 0.134 0.000 1.050 231 K CA 1.487 57.862 56.287 0.147 0.000 0.938 231 K CB -0.423 32.193 32.500 0.193 0.000 0.718 231 K HN 0.246 nan 8.250 nan 0.000 0.442 232 A N 0.703 123.555 122.820 0.053 0.000 1.969 232 A HA -0.136 4.181 4.320 -0.003 0.000 0.218 232 A C 1.644 178.966 177.584 -0.438 0.000 1.169 232 A CA 1.859 53.630 52.037 -0.444 0.000 0.635 232 A CB -0.523 17.899 19.000 -0.963 0.000 0.810 232 A HN 0.341 nan 8.150 nan 0.000 0.445 233 D N 0.022 120.366 120.400 -0.093 0.000 2.097 233 D HA -0.127 4.511 4.640 -0.003 0.000 0.195 233 D C 1.924 178.231 176.300 0.011 0.000 0.989 233 D CA 1.426 55.459 54.000 0.054 0.000 0.827 233 D CB -0.440 40.438 40.800 0.130 0.000 0.966 233 D HN 0.615 nan 8.370 nan 0.000 0.456 234 E N 0.217 120.431 120.200 0.024 0.000 2.118 234 E HA -0.154 4.194 4.350 -0.003 0.000 0.195 234 E C 2.140 178.765 176.600 0.042 0.000 0.992 234 E CA 0.406 56.835 56.400 0.049 0.000 0.804 234 E CB 0.053 29.789 29.700 0.061 0.000 0.741 234 E HN 0.251 nan 8.360 nan 0.000 0.458 235 I N 1.426 121.967 120.570 -0.047 0.000 2.226 235 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 235 I C 2.379 178.440 176.117 -0.094 0.000 1.100 235 I CA 1.328 62.554 61.300 -0.124 0.000 1.374 235 I CB -0.890 36.965 38.000 -0.241 0.000 1.057 235 I HN 0.167 nan 8.210 nan 0.000 0.413 236 Q N 0.210 119.950 119.800 -0.099 0.000 2.124 236 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 236 Q C 2.371 178.399 176.000 0.047 0.000 0.977 236 Q CA 1.343 57.121 55.803 -0.042 0.000 0.850 236 Q CB -0.198 28.534 28.738 -0.010 0.000 0.901 236 Q HN 0.519 nan 8.270 nan 0.000 0.429 237 I N -0.232 120.379 120.570 0.070 0.000 2.252 237 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 237 I C 2.298 178.519 176.117 0.174 0.000 1.102 237 I CA 0.994 62.367 61.300 0.122 0.000 1.385 237 I CB -0.350 37.703 38.000 0.088 0.000 1.064 237 I HN 0.111 nan 8.210 nan 0.000 0.414 238 Y N 2.157 122.453 120.300 -0.006 0.000 2.070 238 Y HA -0.314 4.234 4.550 -0.004 0.000 0.280 238 Y C 2.521 178.368 175.900 -0.088 0.000 1.148 238 Y CA 1.788 59.867 58.100 -0.034 0.000 1.125 238 Y CB -0.233 38.195 38.460 -0.053 0.000 0.975 238 Y HN -0.054 nan 8.280 nan 0.000 0.492 239 K N -1.170 119.290 120.400 0.099 0.000 2.103 239 K HA -0.273 4.045 4.320 -0.003 0.000 0.207 239 K C 2.021 178.623 176.600 0.003 0.000 1.048 239 K CA 1.837 58.030 56.287 -0.157 0.000 0.930 239 K CB -0.645 31.633 32.500 -0.370 0.000 0.716 239 K HN 0.427 nan 8.250 nan 0.000 0.444 240 Y N 1.493 121.787 120.300 -0.009 0.000 2.114 240 Y HA -0.261 4.287 4.550 -0.003 0.000 0.284 240 Y C 2.035 177.936 175.900 0.002 0.000 1.143 240 Y CA 1.195 59.312 58.100 0.029 0.000 1.135 240 Y CB -0.383 38.092 38.460 0.024 0.000 0.980 240 Y HN -0.245 nan 8.280 nan 0.000 0.499 241 V N -0.933 118.988 119.914 0.012 0.000 2.295 241 V HA -0.314 3.803 4.120 -0.003 0.000 0.246 241 V C 2.386 178.341 176.094 -0.231 0.000 1.049 241 V CA 1.731 64.016 62.300 -0.024 0.000 1.024 241 V CB -0.956 30.869 31.823 0.004 0.000 0.648 241 V HN 0.340 nan 8.190 nan 0.000 0.447 242 V N -0.334 119.365 119.914 -0.358 0.000 2.255 242 V HA -0.339 3.779 4.120 -0.003 0.000 0.247 242 V C 2.253 178.104 176.094 -0.404 0.000 1.051 242 V CA 2.546 64.520 62.300 -0.543 0.000 1.018 242 V CB -0.912 30.417 31.823 -0.823 0.000 0.641 242 V HN 0.638 nan 8.190 nan 0.000 0.445 243 H N -0.031 118.882 119.070 -0.262 0.000 2.319 243 H HA -0.186 4.368 4.556 -0.003 0.000 0.297 243 H C 2.306 177.428 175.328 -0.344 0.000 1.097 243 H CA 2.118 58.024 56.048 -0.236 0.000 1.285 243 H CB -0.036 29.636 29.762 -0.151 0.000 1.368 243 H HN 0.457 nan 8.280 nan 0.000 0.495 244 N N -0.522 117.894 118.700 -0.472 0.000 2.300 244 N HA -0.088 4.650 4.740 -0.003 0.000 0.179 244 N C 1.701 176.859 175.510 -0.587 0.000 1.016 244 N CA 0.634 53.198 53.050 -0.809 0.000 0.876 244 N CB 0.243 37.630 38.487 -1.832 0.000 0.979 244 N HN 0.042 nan 8.380 nan 0.000 0.432 245 V N 0.758 120.454 119.914 -0.363 0.000 2.453 245 V HA -0.110 4.008 4.120 -0.003 0.000 0.247 245 V C 2.244 178.287 176.094 -0.085 0.000 1.048 245 V CA 1.653 63.896 62.300 -0.095 0.000 1.049 245 V CB -0.831 30.925 31.823 -0.113 0.000 0.672 245 V HN 0.324 nan 8.190 nan 0.000 0.457 246 A N -0.259 122.464 122.820 -0.162 0.000 1.865 246 A HA -0.333 3.985 4.320 -0.003 0.000 0.217 246 A C 2.102 179.711 177.584 0.041 0.000 1.191 246 A CA 2.518 54.499 52.037 -0.093 0.000 0.623 246 A CB -0.926 18.013 19.000 -0.102 0.000 0.826 246 A HN 0.713 nan 8.150 nan 0.000 0.444 247 H N -0.623 118.404 119.070 -0.072 0.000 2.319 247 H HA -0.086 4.468 4.556 -0.003 0.000 0.299 247 H C 2.220 177.557 175.328 0.015 0.000 1.092 247 H CA 2.045 58.067 56.048 -0.044 0.000 1.302 247 H CB -0.127 29.561 29.762 -0.124 0.000 1.373 247 H HN 0.346 nan 8.280 nan 0.000 0.497 248 R N -0.602 119.953 120.500 0.093 0.000 2.241 248 R HA -0.112 4.226 4.340 -0.003 0.000 0.224 248 R C 0.813 177.198 176.300 0.141 0.000 1.101 248 R CA 1.205 57.373 56.100 0.113 0.000 0.995 248 R CB -0.206 30.212 30.300 0.197 0.000 0.870 248 R HN 0.397 nan 8.270 nan 0.000 0.463 249 F N -0.853 119.056 119.950 -0.068 0.000 2.664 249 F HA 0.214 4.739 4.527 -0.004 0.000 0.303 249 F C 1.303 177.067 175.800 -0.059 0.000 1.092 249 F CA 0.269 58.240 58.000 -0.049 0.000 1.305 249 F CB 1.113 40.094 39.000 -0.032 0.000 1.054 249 F HN 0.201 nan 8.300 nan 0.000 0.565 250 G N 0.906 109.730 108.800 0.039 0.000 2.137 250 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.237 250 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.237 250 G C 0.179 175.101 174.900 0.037 0.000 1.002 250 G CA -0.131 44.961 45.100 -0.014 0.000 0.702 250 G HN 0.172 nan 8.290 nan 0.000 0.515 251 K N -0.766 119.669 120.400 0.058 0.000 2.312 251 K HA 0.853 5.170 4.320 -0.003 0.000 0.236 251 K C -0.417 176.236 176.600 0.088 0.000 1.079 251 K CA -0.269 56.069 56.287 0.085 0.000 0.900 251 K CB 1.507 34.051 32.500 0.073 0.000 1.297 251 K HN 0.300 nan 8.250 nan 0.000 0.498 252 T N -0.538 114.086 114.554 0.117 0.000 3.011 252 T HA 0.613 4.961 4.350 -0.003 0.000 0.303 252 T C -1.608 173.139 174.700 0.079 0.000 0.997 252 T CA -0.539 61.643 62.100 0.137 0.000 1.007 252 T CB 0.906 69.888 68.868 0.190 0.000 1.017 252 T HN 0.587 nan 8.240 nan 0.000 0.443 253 A N 3.319 126.173 122.820 0.057 0.000 2.312 253 A HA 0.848 5.166 4.320 -0.003 0.000 0.328 253 A C 0.169 177.759 177.584 0.010 0.000 1.158 253 A CA -0.662 51.333 52.037 -0.071 0.000 0.821 253 A CB 1.612 20.457 19.000 -0.258 0.000 1.170 253 A HN 0.846 nan 8.150 nan 0.000 0.490 254 T N 0.300 114.766 114.554 -0.147 0.000 2.912 254 T HA 0.578 4.926 4.350 -0.003 0.000 0.299 254 T C -0.889 173.715 174.700 -0.160 0.000 1.052 254 T CA -0.251 61.851 62.100 0.004 0.000 0.996 254 T CB 0.430 69.364 68.868 0.110 0.000 1.070 254 T HN 0.368 nan 8.240 nan 0.000 0.465 255 F N 2.393 122.443 119.950 0.167 0.000 2.639 255 F HA 0.462 4.987 4.527 -0.004 0.000 0.302 255 F C 1.192 177.082 175.800 0.150 0.000 1.097 255 F CA -0.467 57.623 58.000 0.150 0.000 1.294 255 F CB 0.083 39.137 39.000 0.090 0.000 1.027 255 F HN 0.323 nan 8.300 nan 0.000 0.550 256 M N 1.579 121.333 119.600 0.256 0.000 2.245 256 M HA -0.026 4.452 4.480 -0.003 0.000 0.335 256 M C -1.242 175.176 176.300 0.197 0.000 1.155 256 M CA -0.790 54.622 55.300 0.186 0.000 1.055 256 M CB 0.379 33.056 32.600 0.128 0.000 1.670 256 M HN -0.143 nan 8.290 nan 0.000 0.447 257 P HA -0.082 nan 4.420 nan 0.000 0.217 257 P C -0.262 177.129 177.300 0.151 0.000 1.151 257 P CA 1.360 64.544 63.100 0.141 0.000 0.828 257 P CB 0.294 32.041 31.700 0.079 0.000 0.788 258 K N -0.928 119.542 120.400 0.116 0.000 2.814 258 K HA 0.216 4.534 4.320 -0.003 0.000 0.205 258 K C -2.219 174.411 176.600 0.049 0.000 1.093 258 K CA -1.806 54.542 56.287 0.101 0.000 1.035 258 K CB 0.447 33.007 32.500 0.100 0.000 1.220 258 K HN -0.127 nan 8.250 nan 0.000 0.576 259 P HA -0.051 nan 4.420 nan 0.000 0.222 259 P C -0.233 177.027 177.300 -0.066 0.000 1.153 259 P CA 0.769 63.833 63.100 -0.061 0.000 0.798 259 P CB 0.399 32.028 31.700 -0.119 0.000 0.796 260 M N -0.800 118.765 119.600 -0.059 0.000 2.395 260 M HA 0.342 4.820 4.480 -0.003 0.000 0.307 260 M C -0.738 175.606 176.300 0.073 0.000 1.091 260 M CA -1.135 54.163 55.300 -0.002 0.000 0.919 260 M CB 2.637 35.229 32.600 -0.014 0.000 1.662 260 M HN -0.268 nan 8.290 nan 0.000 0.440 261 F N 1.883 121.831 119.950 -0.003 0.000 2.427 261 F HA 0.583 5.108 4.527 -0.003 0.000 0.352 261 F C 0.934 176.750 175.800 0.026 0.000 1.100 261 F CA 1.155 59.165 58.000 0.017 0.000 1.191 261 F CB 0.846 39.855 39.000 0.015 0.000 1.128 261 F HN 0.840 nan 8.300 nan 0.000 0.533 262 G N 3.285 111.531 108.800 -0.922 0.000 2.195 262 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.224 262 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.224 262 G C -0.512 174.233 174.900 -0.259 0.000 0.990 262 G CA 0.063 44.767 45.100 -0.659 0.000 0.639 262 G HN 0.788 nan 8.290 nan 0.000 0.514 263 D N -0.308 120.008 120.400 -0.140 0.000 2.579 263 D HA 0.315 4.953 4.640 -0.003 0.000 0.257 263 D C -0.154 176.164 176.300 0.031 0.000 1.176 263 D CA -0.646 53.348 54.000 -0.010 0.000 0.914 263 D CB 0.823 41.688 40.800 0.108 0.000 1.431 263 D HN 0.071 nan 8.370 nan 0.000 0.454 264 N N -0.494 118.247 118.700 0.068 0.000 2.294 264 N HA 0.134 4.872 4.740 -0.003 0.000 0.248 264 N C 0.150 175.775 175.510 0.193 0.000 1.242 264 N CA 0.631 53.727 53.050 0.078 0.000 0.848 264 N CB 0.522 39.027 38.487 0.029 0.000 1.084 264 N HN 0.351 nan 8.380 nan 0.000 0.457 265 G N 0.419 109.303 108.800 0.139 0.000 2.531 265 G HA2 0.340 4.298 3.960 -0.003 0.000 0.313 265 G HA3 0.340 4.298 3.960 -0.003 0.000 0.313 265 G C -0.965 174.039 174.900 0.173 0.000 1.238 265 G CA -0.404 44.815 45.100 0.199 0.000 0.994 265 G HN 0.462 nan 8.290 nan 0.000 0.493 266 S N -1.039 114.778 115.700 0.195 0.000 2.437 266 S HA 0.691 5.158 4.470 -0.003 0.000 0.305 266 S C 0.436 175.086 174.600 0.083 0.000 1.109 266 S CA -0.322 57.936 58.200 0.096 0.000 1.099 266 S CB 1.415 64.700 63.200 0.142 0.000 1.004 266 S HN 0.946 nan 8.310 nan 0.000 0.475 267 G N 1.213 110.021 108.800 0.014 0.000 2.735 267 G HA2 0.691 4.649 3.960 -0.003 0.000 0.301 267 G HA3 0.691 4.649 3.960 -0.003 0.000 0.301 267 G C -0.974 173.915 174.900 -0.019 0.000 1.279 267 G CA -0.756 44.356 45.100 0.020 0.000 1.019 267 G HN 0.620 nan 8.290 nan 0.000 0.497 268 M N 1.446 121.062 119.600 0.025 0.000 2.353 268 M HA 0.304 4.782 4.480 -0.003 0.000 0.218 268 M C -0.690 175.663 176.300 0.088 0.000 1.044 268 M CA -0.481 54.838 55.300 0.033 0.000 0.615 268 M CB -0.049 32.599 32.600 0.079 0.000 1.531 268 M HN 0.720 nan 8.290 nan 0.000 0.378 269 H N 0.607 119.684 119.070 0.012 0.000 3.038 269 H HA 0.057 4.611 4.556 -0.004 0.000 0.338 269 H C -0.506 174.778 175.328 -0.074 0.000 1.041 269 H CA -0.154 55.852 56.048 -0.071 0.000 1.394 269 H CB 0.610 30.308 29.762 -0.106 0.000 1.357 269 H HN 0.549 nan 8.280 nan 0.000 0.600 270 C N 4.629 123.910 119.300 -0.031 0.000 2.321 270 C HA 0.161 4.619 4.460 -0.003 0.000 0.323 270 C C 0.083 174.948 174.990 -0.208 0.000 1.191 270 C CA -0.808 58.174 59.018 -0.061 0.000 1.455 270 C CB -0.523 27.216 27.740 -0.002 0.000 2.083 270 C HN 0.791 nan 8.230 nan 0.000 0.442 271 H N 3.536 122.528 119.070 -0.130 0.000 2.610 271 H HA 0.521 5.075 4.556 -0.003 0.000 0.336 271 H C -0.155 174.932 175.328 -0.401 0.000 1.087 271 H CA 0.513 56.444 56.048 -0.196 0.000 1.405 271 H CB 0.998 30.686 29.762 -0.123 0.000 1.460 271 H HN 0.572 nan 8.280 nan 0.000 0.538 272 M N 1.392 120.773 119.600 -0.364 0.000 2.575 272 M HA 0.315 4.793 4.480 -0.003 0.000 0.284 272 M C -0.722 175.153 176.300 -0.708 0.000 1.253 272 M CA -0.740 54.161 55.300 -0.664 0.000 0.861 272 M CB 2.818 34.923 32.600 -0.825 0.000 1.733 272 M HN 0.652 nan 8.290 nan 0.000 0.462 273 S N 1.282 116.416 115.700 -0.944 0.000 2.578 273 S HA 0.767 5.235 4.470 -0.003 0.000 0.272 273 S C -1.828 172.086 174.600 -1.144 0.000 1.145 273 S CA -1.030 56.289 58.200 -1.468 0.000 0.835 273 S CB 1.267 63.912 63.200 -0.926 0.000 1.104 273 S HN 0.708 nan 8.310 nan 0.000 0.458 274 L N 1.334 121.783 121.223 -1.289 0.000 2.322 274 L HA 0.977 5.315 4.340 -0.003 0.000 0.269 274 L C 0.150 176.875 176.870 -0.242 0.000 1.012 274 L CA -0.811 53.758 54.840 -0.451 0.000 0.815 274 L CB 1.893 43.899 42.059 -0.089 0.000 1.295 274 L HN 1.104 nan 8.230 nan 0.000 0.438 275 A N 1.898 124.659 122.820 -0.098 0.000 2.587 275 A HA 0.761 5.079 4.320 -0.003 0.000 0.293 275 A C -1.405 176.180 177.584 0.001 0.000 1.087 275 A CA -0.625 51.382 52.037 -0.049 0.000 0.692 275 A CB 2.132 21.091 19.000 -0.068 0.000 1.291 275 A HN 0.609 nan 8.150 nan 0.000 0.407 276 K N 1.471 121.876 120.400 0.009 0.000 2.581 276 K HA 0.359 4.677 4.320 -0.003 0.000 0.249 276 K C -0.784 175.824 176.600 0.014 0.000 0.966 276 K CA -0.558 55.741 56.287 0.019 0.000 0.811 276 K CB 0.725 33.242 32.500 0.029 0.000 1.223 276 K HN 0.760 nan 8.250 nan 0.000 0.438 277 N N 2.608 121.317 118.700 0.015 0.000 2.714 277 N HA -0.216 4.522 4.740 -0.003 0.000 0.252 277 N C 0.406 175.921 175.510 0.009 0.000 1.014 277 N CA 1.460 54.518 53.050 0.013 0.000 0.735 277 N CB -1.190 37.305 38.487 0.012 0.000 0.924 277 N HN 1.123 nan 8.380 nan 0.000 0.540 278 G N -1.647 107.158 108.800 0.008 0.000 2.168 278 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 278 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 278 G C 0.136 175.034 174.900 -0.004 0.000 0.997 278 G CA 0.980 46.082 45.100 0.004 0.000 0.708 278 G HN 0.575 nan 8.290 nan 0.000 0.520 279 T N 0.254 114.805 114.554 -0.004 0.000 2.823 279 T HA 0.471 4.819 4.350 -0.003 0.000 0.279 279 T C -0.046 174.645 174.700 -0.015 0.000 0.998 279 T CA -0.623 61.473 62.100 -0.006 0.000 0.994 279 T CB 1.587 70.458 68.868 0.005 0.000 0.960 279 T HN 0.222 nan 8.240 nan 0.000 0.448 280 N N 2.867 121.553 118.700 -0.024 0.000 2.415 280 N HA 0.063 4.800 4.740 -0.003 0.000 0.250 280 N C 0.554 176.084 175.510 0.034 0.000 1.127 280 N CA -0.638 52.390 53.050 -0.038 0.000 0.945 280 N CB 0.178 38.627 38.487 -0.063 0.000 1.196 280 N HN 0.348 nan 8.380 nan 0.000 0.499 281 L N 3.295 124.564 121.223 0.076 0.000 2.642 281 L HA -0.006 4.332 4.340 -0.003 0.000 0.236 281 L C 0.964 178.035 176.870 0.335 0.000 1.169 281 L CA 0.828 55.775 54.840 0.178 0.000 0.851 281 L CB -0.783 41.395 42.059 0.200 0.000 0.968 281 L HN 0.506 nan 8.230 nan 0.000 0.453 282 F N -1.954 117.936 119.950 -0.100 0.000 2.721 282 F HA 0.223 4.748 4.527 -0.004 0.000 0.301 282 F C 1.495 177.240 175.800 -0.092 0.000 1.096 282 F CA -0.771 57.159 58.000 -0.117 0.000 1.308 282 F CB -0.402 38.498 39.000 -0.167 0.000 1.086 282 F HN 0.005 nan 8.300 nan 0.000 0.587 283 S N -0.327 115.425 115.700 0.087 0.000 2.525 283 S HA 0.792 5.260 4.470 -0.003 0.000 0.278 283 S C 0.136 174.735 174.600 -0.003 0.000 1.234 283 S CA 0.117 58.331 58.200 0.024 0.000 1.058 283 S CB 1.782 64.988 63.200 0.009 0.000 0.983 283 S HN 0.280 nan 8.310 nan 0.000 0.495 284 G N 1.763 110.552 108.800 -0.018 0.000 2.650 284 G HA2 0.443 4.401 3.960 -0.003 0.000 0.310 284 G HA3 0.443 4.401 3.960 -0.003 0.000 0.310 284 G C -0.781 174.105 174.900 -0.023 0.000 1.270 284 G CA -0.161 44.923 45.100 -0.026 0.000 0.810 284 G HN 0.649 nan 8.290 nan 0.000 0.493 285 D N -0.536 119.851 120.400 -0.022 0.000 2.346 285 D HA 0.143 4.781 4.640 -0.003 0.000 0.206 285 D C 1.026 177.322 176.300 -0.006 0.000 1.001 285 D CA 0.374 54.365 54.000 -0.014 0.000 0.871 285 D CB 0.347 41.141 40.800 -0.010 0.000 0.943 285 D HN 0.150 nan 8.370 nan 0.000 0.518 286 K N 0.330 120.728 120.400 -0.002 0.000 2.400 286 K HA 0.029 4.347 4.320 -0.003 0.000 0.253 286 K C 0.069 176.715 176.600 0.077 0.000 1.076 286 K CA -0.629 55.680 56.287 0.037 0.000 0.887 286 K CB -0.559 31.951 32.500 0.018 0.000 1.168 286 K HN 0.180 nan 8.250 nan 0.000 0.505 287 Y N 0.886 121.194 120.300 0.014 0.000 2.996 287 Y HA -0.109 4.440 4.550 -0.003 0.000 0.347 287 Y C 0.895 176.811 175.900 0.026 0.000 1.276 287 Y CA 1.208 59.332 58.100 0.041 0.000 1.601 287 Y CB -0.247 38.283 38.460 0.116 0.000 1.193 287 Y HN 0.715 nan 8.280 nan 0.000 0.582 288 A N 3.988 126.495 122.820 -0.520 0.000 2.774 288 A HA -0.176 4.142 4.320 -0.003 0.000 0.290 288 A C 1.726 179.243 177.584 -0.111 0.000 1.484 288 A CA 1.601 53.420 52.037 -0.363 0.000 0.863 288 A CB -2.237 16.525 19.000 -0.397 0.000 0.989 288 A HN 2.572 nan 8.150 nan 0.000 0.554 289 G N -3.940 104.818 108.800 -0.070 0.000 2.175 289 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.244 289 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.244 289 G C -0.022 174.870 174.900 -0.014 0.000 0.982 289 G CA 0.363 45.441 45.100 -0.035 0.000 0.641 289 G HN 1.362 nan 8.290 nan 0.000 0.527 290 L N 2.033 123.257 121.223 0.001 0.000 2.439 290 L HA 0.618 4.956 4.340 -0.003 0.000 0.269 290 L C 1.472 178.296 176.870 -0.077 0.000 1.179 290 L CA 0.242 55.062 54.840 -0.033 0.000 0.828 290 L CB 1.219 43.264 42.059 -0.024 0.000 1.106 290 L HN 0.594 nan 8.230 nan 0.000 0.467 291 S N 1.265 116.882 115.700 -0.138 0.000 2.669 291 S HA 0.239 4.707 4.470 -0.003 0.000 0.270 291 S C 0.885 175.334 174.600 -0.252 0.000 1.225 291 S CA -0.012 58.097 58.200 -0.151 0.000 0.991 291 S CB 0.664 63.789 63.200 -0.126 0.000 0.987 291 S HN 0.692 nan 8.310 nan 0.000 0.552 292 E N -0.210 119.835 120.200 -0.258 0.000 2.274 292 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 292 E C 1.880 178.104 176.600 -0.626 0.000 0.996 292 E CA 0.764 56.902 56.400 -0.436 0.000 0.840 292 E CB -0.299 29.174 29.700 -0.378 0.000 0.772 292 E HN 0.787 nan 8.360 nan 0.000 0.491 293 Q N 0.818 120.384 119.800 -0.389 0.000 2.124 293 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 293 Q C 2.162 177.882 176.000 -0.467 0.000 0.977 293 Q CA 1.690 57.324 55.803 -0.283 0.000 0.850 293 Q CB -0.195 28.471 28.738 -0.121 0.000 0.901 293 Q HN 0.427 nan 8.270 nan 0.000 0.429 294 A N 0.440 122.796 122.820 -0.773 0.000 1.898 294 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 294 A C 1.996 179.222 177.584 -0.596 0.000 1.181 294 A CA 1.141 52.483 52.037 -1.159 0.000 0.620 294 A CB -0.661 17.710 19.000 -1.049 0.000 0.819 294 A HN 0.446 nan 8.150 nan 0.000 0.442 295 L N -1.826 119.079 121.223 -0.529 0.000 2.083 295 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 295 L C 2.509 179.196 176.870 -0.306 0.000 1.083 295 L CA 1.158 55.691 54.840 -0.513 0.000 0.752 295 L CB -0.698 41.023 42.059 -0.564 0.000 0.899 295 L HN 0.400 nan 8.230 nan 0.000 0.433 296 Y N -1.411 118.761 120.300 -0.213 0.000 2.293 296 Y HA -0.239 4.309 4.550 -0.003 0.000 0.291 296 Y C 2.493 178.340 175.900 -0.087 0.000 1.137 296 Y CA 0.430 58.453 58.100 -0.129 0.000 1.202 296 Y CB -1.080 37.342 38.460 -0.063 0.000 0.990 296 Y HN 0.105 nan 8.280 nan 0.000 0.537 297 Y N 0.180 120.446 120.300 -0.057 0.000 2.145 297 Y HA -0.243 4.305 4.550 -0.003 0.000 0.286 297 Y C 2.330 178.202 175.900 -0.047 0.000 1.145 297 Y CA 1.637 59.724 58.100 -0.022 0.000 1.148 297 Y CB -0.457 37.966 38.460 -0.061 0.000 0.981 297 Y HN -0.023 nan 8.280 nan 0.000 0.507 298 I N -0.434 120.178 120.570 0.069 0.000 2.163 298 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 298 I C 2.660 178.730 176.117 -0.079 0.000 1.085 298 I CA 1.498 62.771 61.300 -0.045 0.000 1.347 298 I CB -1.186 36.626 38.000 -0.313 0.000 1.044 298 I HN 0.396 nan 8.210 nan 0.000 0.408 299 G N 0.690 109.426 108.800 -0.108 0.000 2.469 299 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.219 299 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.219 299 G C 1.693 176.522 174.900 -0.118 0.000 1.150 299 G CA 0.982 46.027 45.100 -0.092 0.000 0.763 299 G HN 0.514 nan 8.290 nan 0.000 0.561 300 G N 0.295 109.027 108.800 -0.114 0.000 2.421 300 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.216 300 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.216 300 G C 1.790 176.599 174.900 -0.151 0.000 1.171 300 G CA 1.246 46.254 45.100 -0.153 0.000 0.775 300 G HN 0.339 nan 8.290 nan 0.000 0.543 301 V N 1.318 121.188 119.914 -0.074 0.000 2.343 301 V HA -0.144 3.974 4.120 -0.003 0.000 0.247 301 V C 2.776 178.889 176.094 0.030 0.000 1.051 301 V CA 1.458 63.778 62.300 0.033 0.000 1.036 301 V CB -0.352 31.547 31.823 0.127 0.000 0.654 301 V HN 0.403 nan 8.190 nan 0.000 0.451 302 I N -0.205 120.356 120.570 -0.016 0.000 2.315 302 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 302 I C 2.543 178.588 176.117 -0.120 0.000 1.117 302 I CA 1.600 62.886 61.300 -0.023 0.000 1.404 302 I CB -0.448 37.547 38.000 -0.008 0.000 1.071 302 I HN 0.295 nan 8.210 nan 0.000 0.419 303 K N 0.507 120.755 120.400 -0.253 0.000 2.057 303 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 303 K C 1.589 177.895 176.600 -0.490 0.000 1.050 303 K CA 1.286 57.318 56.287 -0.426 0.000 0.935 303 K CB 0.060 32.168 32.500 -0.654 0.000 0.715 303 K HN 0.389 nan 8.250 nan 0.000 0.439 304 H N -0.586 118.320 119.070 -0.273 0.000 2.505 304 H HA 0.245 4.799 4.556 -0.003 0.000 0.289 304 H C 1.368 176.612 175.328 -0.139 0.000 1.052 304 H CA 0.427 56.258 56.048 -0.362 0.000 1.156 304 H CB 0.512 29.668 29.762 -1.010 0.000 1.507 304 H HN 0.284 nan 8.280 nan 0.000 0.548 305 A N 1.885 124.706 122.820 0.000 0.000 1.869 305 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 305 A C 2.306 179.866 177.584 -0.041 0.000 1.203 305 A CA 1.748 53.783 52.037 -0.003 0.000 0.638 305 A CB -0.286 18.653 19.000 -0.102 0.000 0.831 305 A HN 0.304 nan 8.150 nan 0.000 0.450 306 K N -0.529 119.847 120.400 -0.039 0.000 2.113 306 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 306 K C 2.233 178.874 176.600 0.068 0.000 1.047 306 K CA 1.219 57.502 56.287 -0.007 0.000 0.928 306 K CB -0.341 32.155 32.500 -0.006 0.000 0.716 306 K HN 0.499 nan 8.250 nan 0.000 0.446 307 A N 1.324 124.213 122.820 0.115 0.000 1.897 307 A HA -0.072 4.245 4.320 -0.003 0.000 0.215 307 A C 2.078 179.778 177.584 0.194 0.000 1.181 307 A CA 0.958 53.097 52.037 0.169 0.000 0.620 307 A CB -0.431 18.734 19.000 0.274 0.000 0.821 307 A HN 0.156 nan 8.150 nan 0.000 0.443 308 I N 0.181 120.896 120.570 0.242 0.000 2.361 308 I HA -0.292 3.876 4.170 -0.003 0.000 0.251 308 I C 2.127 178.423 176.117 0.298 0.000 1.133 308 I CA 1.419 62.898 61.300 0.297 0.000 1.413 308 I CB -0.627 37.617 38.000 0.407 0.000 1.073 308 I HN 0.438 nan 8.210 nan 0.000 0.424 309 N N 1.012 119.848 118.700 0.228 0.000 2.094 309 N HA -0.204 4.534 4.740 -0.003 0.000 0.191 309 N C 1.954 177.637 175.510 0.289 0.000 1.023 309 N CA 1.236 54.430 53.050 0.240 0.000 0.857 309 N CB -0.209 38.379 38.487 0.167 0.000 1.013 309 N HN 0.355 nan 8.380 nan 0.000 0.426 310 A N 0.254 123.224 122.820 0.249 0.000 2.076 310 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 310 A C 1.861 179.640 177.584 0.325 0.000 1.160 310 A CA 1.260 53.469 52.037 0.288 0.000 0.653 310 A CB -0.302 18.841 19.000 0.239 0.000 0.801 310 A HN 0.219 nan 8.150 nan 0.000 0.455 311 L N -2.608 118.747 121.223 0.220 0.000 2.500 311 L HA 0.267 4.605 4.340 -0.003 0.000 0.219 311 L C 2.574 179.570 176.870 0.210 0.000 1.057 311 L CA 0.828 55.770 54.840 0.171 0.000 0.854 311 L CB -0.096 41.983 42.059 0.032 0.000 1.078 311 L HN 0.214 nan 8.230 nan 0.000 0.480 312 A N -0.601 122.373 122.820 0.257 0.000 2.132 312 A HA 0.129 4.447 4.320 -0.003 0.000 0.213 312 A C 0.757 178.475 177.584 0.224 0.000 1.154 312 A CA 0.575 52.770 52.037 0.262 0.000 0.753 312 A CB -0.057 19.166 19.000 0.371 0.000 0.826 312 A HN 0.407 nan 8.150 nan 0.000 0.469 313 N N 0.128 118.952 118.700 0.208 0.000 2.711 313 N HA 0.151 4.889 4.740 -0.003 0.000 0.263 313 N C -2.684 172.905 175.510 0.132 0.000 1.667 313 N CA -0.725 52.363 53.050 0.063 0.000 0.785 313 N CB 1.410 39.839 38.487 -0.097 0.000 1.231 313 N HN 0.220 nan 8.380 nan 0.000 0.503 314 P HA -0.023 nan 4.420 nan 0.000 0.249 314 P C 0.220 177.620 177.300 0.167 0.000 1.241 314 P CA 0.651 63.886 63.100 0.225 0.000 0.781 314 P CB 0.076 31.928 31.700 0.253 0.000 1.088 315 T N -4.448 110.189 114.554 0.139 0.000 2.924 315 T HA 0.349 4.697 4.350 -0.003 0.000 0.291 315 T C 1.287 176.111 174.700 0.206 0.000 1.045 315 T CA -0.123 62.052 62.100 0.126 0.000 1.015 315 T CB 1.293 70.205 68.868 0.074 0.000 1.103 315 T HN -0.087 nan 8.240 nan 0.000 0.496 316 T N -0.799 113.872 114.554 0.194 0.000 2.915 316 T HA -0.132 4.216 4.350 -0.003 0.000 0.269 316 T C 1.643 176.482 174.700 0.231 0.000 1.071 316 T CA 1.272 63.528 62.100 0.260 0.000 1.132 316 T CB -0.649 68.307 68.868 0.147 0.000 0.878 316 T HN 0.729 nan 8.240 nan 0.000 0.479 317 N N 0.884 119.659 118.700 0.124 0.000 2.244 317 N HA -0.109 4.629 4.740 -0.003 0.000 0.183 317 N C 1.815 177.352 175.510 0.044 0.000 1.016 317 N CA 1.201 54.302 53.050 0.086 0.000 0.866 317 N CB -0.184 38.337 38.487 0.056 0.000 0.980 317 N HN 0.415 nan 8.380 nan 0.000 0.430 318 S N 0.047 115.717 115.700 -0.049 0.000 2.387 318 S HA -0.142 4.326 4.470 -0.003 0.000 0.230 318 S C 1.217 175.608 174.600 -0.349 0.000 1.035 318 S CA 1.074 59.131 58.200 -0.239 0.000 1.014 318 S CB -0.407 62.520 63.200 -0.455 0.000 0.836 318 S HN 0.474 nan 8.310 nan 0.000 0.466 319 Y N 1.366 121.720 120.300 0.091 0.000 2.578 319 Y HA 0.144 4.692 4.550 -0.003 0.000 0.297 319 Y C 1.918 177.867 175.900 0.081 0.000 1.176 319 Y CA 0.280 58.427 58.100 0.078 0.000 1.315 319 Y CB -0.261 38.235 38.460 0.060 0.000 1.031 319 Y HN 0.175 nan 8.280 nan 0.000 0.524 320 K N -0.273 120.217 120.400 0.150 0.000 2.393 320 K HA 0.057 4.375 4.320 -0.003 0.000 0.193 320 K C 2.008 178.682 176.600 0.124 0.000 1.026 320 K CA 0.121 56.497 56.287 0.149 0.000 1.064 320 K CB 0.311 32.902 32.500 0.151 0.000 0.833 320 K HN 0.223 nan 8.250 nan 0.000 0.521 321 R N 0.888 121.440 120.500 0.087 0.000 2.103 321 R HA 0.122 4.459 4.340 -0.003 0.000 0.212 321 R C 0.492 176.840 176.300 0.080 0.000 1.107 321 R CA 0.290 56.436 56.100 0.077 0.000 1.025 321 R CB 0.227 30.566 30.300 0.065 0.000 0.929 321 R HN 0.016 nan 8.270 nan 0.000 0.456 322 L N 2.800 124.068 121.223 0.075 0.000 2.391 322 L HA 0.256 4.594 4.340 -0.003 0.000 0.249 322 L C -0.754 176.188 176.870 0.121 0.000 1.308 322 L CA -0.328 54.572 54.840 0.100 0.000 1.209 322 L CB 0.971 43.089 42.059 0.099 0.000 1.401 322 L HN 0.006 nan 8.230 nan 0.000 0.416 323 V N 2.635 122.610 119.914 0.101 0.000 2.735 323 V HA 0.442 4.560 4.120 -0.003 0.000 0.310 323 V C -1.967 174.174 176.094 0.079 0.000 1.061 323 V CA -1.865 60.492 62.300 0.096 0.000 0.913 323 V CB 2.839 34.728 31.823 0.111 0.000 1.005 323 V HN 0.276 nan 8.190 nan 0.000 0.428 324 P HA 0.081 nan 4.420 nan 0.000 0.231 324 P C 0.200 177.578 177.300 0.129 0.000 1.210 324 P CA 0.732 63.871 63.100 0.066 0.000 1.332 324 P CB -0.425 31.270 31.700 -0.008 0.000 1.594 325 G N 0.407 109.281 108.800 0.123 0.000 2.642 325 G HA2 0.342 4.300 3.960 -0.003 0.000 0.291 325 G HA3 0.342 4.300 3.960 -0.003 0.000 0.291 325 G C 0.133 175.216 174.900 0.305 0.000 1.345 325 G CA -0.505 44.642 45.100 0.078 0.000 1.043 325 G HN 0.339 nan 8.290 nan 0.000 0.528 326 Y N -1.428 118.889 120.300 0.029 0.000 2.503 326 Y HA 0.168 4.716 4.550 -0.004 0.000 0.277 326 Y C 2.528 178.450 175.900 0.037 0.000 1.102 326 Y CA -0.137 57.984 58.100 0.036 0.000 1.261 326 Y CB 0.647 39.126 38.460 0.031 0.000 1.096 326 Y HN 0.278 nan 8.280 nan 0.000 0.546 327 E N 1.389 121.658 120.200 0.116 0.000 2.340 327 E HA 0.100 4.448 4.350 -0.003 0.000 0.194 327 E C 0.846 177.493 176.600 0.078 0.000 0.996 327 E CA 0.118 56.562 56.400 0.073 0.000 0.869 327 E CB 0.071 29.781 29.700 0.016 0.000 0.835 327 E HN 0.219 nan 8.360 nan 0.000 0.493 328 A N 4.485 127.352 122.820 0.079 0.000 2.526 328 A HA 0.082 4.400 4.320 -0.003 0.000 0.267 328 A C -1.883 175.768 177.584 0.111 0.000 1.095 328 A CA -0.829 51.264 52.037 0.092 0.000 0.775 328 A CB -0.312 18.738 19.000 0.083 0.000 1.036 328 A HN -0.102 nan 8.150 nan 0.000 0.510 329 P HA 0.071 nan 4.420 nan 0.000 0.241 329 P C 0.634 178.029 177.300 0.159 0.000 1.760 329 P CA 0.214 63.394 63.100 0.134 0.000 1.081 329 P CB -0.108 31.673 31.700 0.136 0.000 1.975 330 V N -1.386 118.602 119.914 0.123 0.000 3.661 330 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 330 V C 0.841 176.983 176.094 0.081 0.000 1.315 330 V CA 0.243 62.600 62.300 0.096 0.000 1.072 330 V CB -0.398 31.473 31.823 0.079 0.000 0.830 330 V HN 0.050 nan 8.190 nan 0.000 0.443 331 M N 1.806 121.467 119.600 0.100 0.000 2.120 331 M HA 0.373 4.851 4.480 -0.003 0.000 0.354 331 M C -0.614 175.739 176.300 0.088 0.000 1.287 331 M CA -0.499 54.857 55.300 0.094 0.000 1.103 331 M CB 1.189 33.849 32.600 0.100 0.000 1.623 331 M HN 0.127 nan 8.290 nan 0.000 0.471 332 L N 3.880 125.144 121.223 0.068 0.000 2.376 332 L HA 0.347 4.685 4.340 -0.003 0.000 0.250 332 L C 0.318 177.236 176.870 0.080 0.000 1.335 332 L CA 0.175 55.059 54.840 0.073 0.000 1.214 332 L CB -1.544 40.534 42.059 0.033 0.000 1.395 332 L HN 0.834 nan 8.230 nan 0.000 0.424 333 A N 1.957 124.836 122.820 0.098 0.000 2.609 333 A HA 0.765 5.083 4.320 -0.003 0.000 0.291 333 A C -1.541 176.126 177.584 0.138 0.000 1.096 333 A CA -0.632 51.459 52.037 0.089 0.000 0.684 333 A CB 1.249 20.246 19.000 -0.005 0.000 1.282 333 A HN 0.313 nan 8.150 nan 0.000 0.412 334 Y N -0.596 119.662 120.300 -0.069 0.000 2.446 334 Y HA 0.895 5.443 4.550 -0.004 0.000 0.338 334 Y C -0.038 175.794 175.900 -0.114 0.000 1.055 334 Y CA -1.018 57.030 58.100 -0.086 0.000 1.101 334 Y CB 1.719 40.106 38.460 -0.122 0.000 1.221 334 Y HN 1.151 nan 8.280 nan 0.000 0.460 335 S N 0.704 116.421 115.700 0.029 0.000 2.565 335 S HA 0.621 5.089 4.470 -0.003 0.000 0.274 335 S C -0.306 174.391 174.600 0.162 0.000 1.144 335 S CA -0.171 58.042 58.200 0.021 0.000 0.849 335 S CB 0.947 64.134 63.200 -0.021 0.000 1.103 335 S HN 1.405 nan 8.310 nan 0.000 0.455 336 A N 2.833 125.799 122.820 0.243 0.000 2.147 336 A HA 0.222 4.540 4.320 -0.003 0.000 0.211 336 A C 1.817 179.457 177.584 0.093 0.000 1.160 336 A CA 0.757 52.897 52.037 0.173 0.000 0.781 336 A CB -0.194 18.890 19.000 0.140 0.000 0.842 336 A HN 0.805 nan 8.150 nan 0.000 0.475 337 R N -1.130 119.419 120.500 0.082 0.000 2.306 337 R HA 0.109 4.447 4.340 -0.003 0.000 0.183 337 R C 0.094 176.419 176.300 0.041 0.000 0.937 337 R CA 0.179 56.310 56.100 0.051 0.000 1.118 337 R CB -0.943 29.383 30.300 0.042 0.000 1.224 337 R HN 0.259 nan 8.270 nan 0.000 0.597 338 N N 1.845 120.566 118.700 0.036 0.000 2.359 338 N HA -0.094 4.644 4.740 -0.003 0.000 0.261 338 N C 0.471 176.000 175.510 0.033 0.000 1.267 338 N CA 0.168 53.235 53.050 0.028 0.000 0.864 338 N CB 0.863 39.357 38.487 0.012 0.000 1.063 338 N HN 0.086 nan 8.380 nan 0.000 0.474 339 R N 1.361 121.885 120.500 0.040 0.000 2.300 339 R HA 0.204 4.542 4.340 -0.003 0.000 0.199 339 R C 1.118 177.453 176.300 0.057 0.000 0.920 339 R CA 0.477 56.603 56.100 0.043 0.000 1.046 339 R CB -0.121 30.208 30.300 0.048 0.000 0.984 339 R HN 0.628 nan 8.270 nan 0.000 0.493 340 S N -0.419 115.320 115.700 0.065 0.000 2.461 340 S HA 0.151 4.619 4.470 -0.003 0.000 0.228 340 S C 0.958 175.604 174.600 0.077 0.000 1.005 340 S CA 0.379 58.629 58.200 0.083 0.000 0.942 340 S CB -0.002 63.249 63.200 0.085 0.000 0.776 340 S HN 0.319 nan 8.310 nan 0.000 0.514 341 A N 2.512 125.365 122.820 0.056 0.000 2.491 341 A HA 0.390 4.708 4.320 -0.003 0.000 0.261 341 A C 1.263 178.889 177.584 0.069 0.000 1.101 341 A CA -0.103 51.968 52.037 0.057 0.000 0.772 341 A CB 0.052 19.072 19.000 0.034 0.000 1.043 341 A HN 0.408 nan 8.150 nan 0.000 0.501 342 S N 2.089 117.857 115.700 0.114 0.000 2.607 342 S HA 0.150 4.618 4.470 -0.003 0.000 0.224 342 S C 0.360 175.023 174.600 0.106 0.000 0.969 342 S CA 0.417 58.714 58.200 0.161 0.000 0.927 342 S CB -0.484 62.907 63.200 0.319 0.000 0.772 342 S HN 0.570 nan 8.310 nan 0.000 0.533 343 I N 1.746 122.364 120.570 0.080 0.000 2.493 343 I HA 0.402 4.570 4.170 -0.003 0.000 0.279 343 I C -0.164 175.980 176.117 0.045 0.000 1.045 343 I CA -0.546 60.783 61.300 0.048 0.000 1.106 343 I CB 1.337 39.397 38.000 0.101 0.000 1.216 343 I HN -0.001 nan 8.210 nan 0.000 0.459 344 R N 5.680 126.168 120.500 -0.020 0.000 2.404 344 R HA 0.539 4.877 4.340 -0.003 0.000 0.291 344 R C -0.730 175.598 176.300 0.047 0.000 1.025 344 R CA -0.710 55.395 56.100 0.009 0.000 0.991 344 R CB 1.779 32.052 30.300 -0.045 0.000 1.053 344 R HN 0.455 nan 8.270 nan 0.000 0.479 345 I N 5.839 126.476 120.570 0.111 0.000 2.330 345 I HA 0.283 4.451 4.170 -0.003 0.000 0.286 345 I C -2.132 174.047 176.117 0.105 0.000 1.025 345 I CA -3.047 58.334 61.300 0.136 0.000 1.197 345 I CB 1.078 39.228 38.000 0.250 0.000 1.358 345 I HN 0.190 nan 8.210 nan 0.000 0.467 346 P HA 0.024 nan 4.420 nan 0.000 0.261 346 P C -0.083 177.243 177.300 0.045 0.000 1.203 346 P CA 0.029 63.176 63.100 0.079 0.000 0.767 346 P CB 0.418 32.174 31.700 0.094 0.000 0.785 347 V N 6.023 125.956 119.914 0.032 0.000 2.415 347 V HA 0.165 4.283 4.120 -0.003 0.000 0.267 347 V C 0.574 176.667 176.094 -0.002 0.000 1.042 347 V CA 0.258 62.560 62.300 0.003 0.000 1.000 347 V CB 0.886 32.706 31.823 -0.005 0.000 1.015 347 V HN 0.313 nan 8.190 nan 0.000 0.478 348 V N 4.879 124.786 119.914 -0.012 0.000 2.925 348 V HA 0.772 4.890 4.120 -0.003 0.000 0.311 348 V C 0.851 176.932 176.094 -0.022 0.000 1.104 348 V CA 0.200 62.490 62.300 -0.016 0.000 0.954 348 V CB 2.151 33.961 31.823 -0.021 0.000 1.022 348 V HN 0.806 nan 8.190 nan 0.000 0.427 349 A N 3.888 126.696 122.820 -0.021 0.000 1.836 349 A HA -0.047 4.271 4.320 -0.003 0.000 0.215 349 A C 1.535 179.105 177.584 -0.022 0.000 1.214 349 A CA 1.942 53.967 52.037 -0.020 0.000 0.636 349 A CB -0.849 18.141 19.000 -0.017 0.000 0.847 349 A HN 1.310 nan 8.150 nan 0.000 0.451 350 S N 0.214 115.900 115.700 -0.023 0.000 2.533 350 S HA 0.285 4.753 4.470 -0.003 0.000 0.282 350 S C -1.597 172.986 174.600 -0.029 0.000 1.304 350 S CA -0.948 57.237 58.200 -0.025 0.000 1.063 350 S CB 0.726 63.911 63.200 -0.024 0.000 0.881 350 S HN 0.157 nan 8.310 nan 0.000 0.493 351 P HA -0.011 nan 4.420 nan 0.000 0.222 351 P C 1.299 178.579 177.300 -0.034 0.000 1.147 351 P CA 0.587 63.672 63.100 -0.024 0.000 0.790 351 P CB 0.186 31.875 31.700 -0.018 0.000 0.780 352 K N -0.270 120.106 120.400 -0.039 0.000 2.211 352 K HA -0.027 4.291 4.320 -0.003 0.000 0.204 352 K C 1.467 178.012 176.600 -0.093 0.000 1.047 352 K CA 1.231 57.486 56.287 -0.055 0.000 0.935 352 K CB -0.535 31.940 32.500 -0.041 0.000 0.728 352 K HN 0.075 nan 8.250 nan 0.000 0.452 353 A N 0.789 123.556 122.820 -0.088 0.000 2.500 353 A HA 0.128 4.446 4.320 -0.003 0.000 0.267 353 A C 0.477 177.995 177.584 -0.110 0.000 1.290 353 A CA -0.333 51.628 52.037 -0.126 0.000 0.928 353 A CB -0.032 18.908 19.000 -0.101 0.000 1.066 353 A HN 0.051 nan 8.150 nan 0.000 0.516 354 R N 1.418 121.874 120.500 -0.074 0.000 2.438 354 R HA 0.478 4.816 4.340 -0.003 0.000 0.287 354 R C 0.464 176.746 176.300 -0.030 0.000 1.077 354 R CA 0.181 56.265 56.100 -0.028 0.000 1.034 354 R CB 0.348 30.654 30.300 0.010 0.000 0.993 354 R HN 0.714 nan 8.270 nan 0.000 0.459 355 R N 3.395 123.903 120.500 0.014 0.000 2.921 355 R HA 0.372 4.710 4.340 -0.003 0.000 0.268 355 R C -1.257 175.088 176.300 0.076 0.000 1.008 355 R CA -0.914 55.196 56.100 0.017 0.000 0.876 355 R CB 0.529 30.749 30.300 -0.133 0.000 1.395 355 R HN 0.559 nan 8.270 nan 0.000 0.443 356 I N -2.384 118.209 120.570 0.038 0.000 2.785 356 I HA 0.601 4.769 4.170 -0.003 0.000 0.302 356 I C -0.933 175.141 176.117 -0.072 0.000 1.069 356 I CA -0.839 60.469 61.300 0.014 0.000 1.045 356 I CB 2.500 40.513 38.000 0.021 0.000 1.236 356 I HN 0.696 nan 8.210 nan 0.000 0.429 357 E N 4.112 124.234 120.200 -0.129 0.000 2.186 357 E HA 0.402 4.750 4.350 -0.003 0.000 0.255 357 E C -1.600 174.846 176.600 -0.258 0.000 0.881 357 E CA -0.705 55.492 56.400 -0.338 0.000 0.752 357 E CB 2.051 31.427 29.700 -0.539 0.000 1.176 357 E HN 0.619 nan 8.360 nan 0.000 0.421 358 V N 6.130 125.897 119.914 -0.245 0.000 2.372 358 V HA 0.176 4.294 4.120 -0.003 0.000 0.261 358 V C 1.242 177.146 176.094 -0.317 0.000 1.055 358 V CA 0.009 62.151 62.300 -0.262 0.000 0.930 358 V CB 0.732 32.369 31.823 -0.311 0.000 1.031 358 V HN 0.690 nan 8.190 nan 0.000 0.479 359 R N 3.362 123.711 120.500 -0.253 0.000 2.297 359 R HA 0.052 4.390 4.340 -0.003 0.000 0.197 359 R C 1.682 178.019 176.300 0.063 0.000 0.943 359 R CA 0.707 56.695 56.100 -0.186 0.000 1.038 359 R CB -0.005 30.098 30.300 -0.329 0.000 0.957 359 R HN 0.880 nan 8.270 nan 0.000 0.484 360 F N 0.014 120.023 119.950 0.098 0.000 2.512 360 F HA 0.326 4.851 4.527 -0.003 0.000 0.296 360 F C -1.561 174.309 175.800 0.116 0.000 1.110 360 F CA -1.320 56.745 58.000 0.108 0.000 1.446 360 F CB -1.440 37.616 39.000 0.093 0.000 1.092 360 F HN -0.270 nan 8.300 nan 0.000 0.554 361 P HA 0.061 nan 4.420 nan 0.000 0.268 361 P C -0.919 176.468 177.300 0.145 0.000 1.208 361 P CA 0.313 63.497 63.100 0.139 0.000 0.777 361 P CB 0.714 32.449 31.700 0.057 0.000 0.875 362 D N 0.967 121.447 120.400 0.133 0.000 2.493 362 D HA 0.378 5.016 4.640 -0.003 0.000 0.239 362 D C -2.400 173.964 176.300 0.106 0.000 1.049 362 D CA -2.081 51.986 54.000 0.112 0.000 1.008 362 D CB 0.127 40.985 40.800 0.097 0.000 1.398 362 D HN 0.007 nan 8.370 nan 0.000 0.513 363 P HA 0.011 nan 4.420 nan 0.000 0.228 363 P C 0.864 178.203 177.300 0.065 0.000 1.151 363 P CA 1.121 64.283 63.100 0.104 0.000 0.770 363 P CB 0.054 31.931 31.700 0.295 0.000 0.786 364 A N -0.419 122.463 122.820 0.103 0.000 2.167 364 A HA 0.280 4.598 4.320 -0.003 0.000 0.214 364 A C 1.306 178.931 177.584 0.068 0.000 1.151 364 A CA 0.403 52.495 52.037 0.092 0.000 0.735 364 A CB -1.036 18.025 19.000 0.102 0.000 0.802 364 A HN 0.237 nan 8.150 nan 0.000 0.467 365 A N 0.838 123.693 122.820 0.059 0.000 2.462 365 A HA 0.327 4.645 4.320 -0.003 0.000 0.243 365 A C 0.423 177.997 177.584 -0.017 0.000 1.076 365 A CA -0.379 51.694 52.037 0.059 0.000 0.773 365 A CB -0.118 18.924 19.000 0.070 0.000 1.010 365 A HN 0.379 nan 8.150 nan 0.000 0.493 366 N N 3.686 122.401 118.700 0.026 0.000 2.416 366 N HA 0.070 4.808 4.740 -0.003 0.000 0.265 366 N C -1.295 174.083 175.510 -0.220 0.000 1.195 366 N CA -1.839 51.201 53.050 -0.016 0.000 0.943 366 N CB 0.952 39.515 38.487 0.126 0.000 1.115 366 N HN 0.345 nan 8.380 nan 0.000 0.481 367 P HA -0.202 nan 4.420 nan 0.000 0.216 367 P C 0.773 177.376 177.300 -1.163 0.000 1.153 367 P CA 1.608 64.039 63.100 -1.115 0.000 0.858 367 P CB 0.036 31.053 31.700 -1.137 0.000 0.789 368 Y N 0.213 120.241 120.300 -0.453 0.000 2.089 368 Y HA -0.139 4.409 4.550 -0.003 0.000 0.282 368 Y C 2.900 178.717 175.900 -0.138 0.000 1.139 368 Y CA 0.927 58.873 58.100 -0.257 0.000 1.123 368 Y CB -1.433 36.952 38.460 -0.125 0.000 0.980 368 Y HN -0.240 nan 8.280 nan 0.000 0.493 369 L N -1.091 120.198 121.223 0.109 0.000 2.083 369 L HA -0.254 4.084 4.340 -0.003 0.000 0.209 369 L C 2.696 179.653 176.870 0.145 0.000 1.083 369 L CA 1.213 56.144 54.840 0.153 0.000 0.752 369 L CB -0.878 41.240 42.059 0.099 0.000 0.899 369 L HN 0.480 nan 8.230 nan 0.000 0.433 370 C N 0.259 119.590 119.300 0.051 0.000 2.453 370 C HA -0.168 4.289 4.460 -0.003 0.000 0.277 370 C C 2.781 177.958 174.990 0.312 0.000 1.262 370 C CA 0.479 59.584 59.018 0.146 0.000 1.718 370 C CB -0.915 26.882 27.740 0.094 0.000 2.031 370 C HN 0.438 nan 8.230 nan 0.000 0.480 371 F N 1.376 121.303 119.950 -0.038 0.000 2.102 371 F HA -0.114 4.410 4.527 -0.003 0.000 0.298 371 F C 2.801 178.595 175.800 -0.010 0.000 1.105 371 F CA 0.939 58.791 58.000 -0.245 0.000 1.239 371 F CB -0.732 37.782 39.000 -0.810 0.000 0.991 371 F HN 0.343 nan 8.300 nan 0.000 0.474 372 A N 0.515 123.485 122.820 0.251 0.000 1.883 372 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 372 A C 2.348 180.128 177.584 0.325 0.000 1.186 372 A CA 1.932 54.135 52.037 0.276 0.000 0.624 372 A CB -1.216 17.933 19.000 0.248 0.000 0.822 372 A HN 0.360 nan 8.150 nan 0.000 0.444 373 A N -0.904 122.094 122.820 0.296 0.000 1.933 373 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 373 A C 2.046 179.829 177.584 0.331 0.000 1.175 373 A CA 1.712 53.871 52.037 0.203 0.000 0.628 373 A CB -0.503 18.562 19.000 0.109 0.000 0.814 373 A HN 0.403 nan 8.150 nan 0.000 0.444 374 L N -0.431 121.016 121.223 0.375 0.000 2.017 374 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 374 L C 2.465 179.544 176.870 0.348 0.000 1.073 374 L CA 1.503 56.577 54.840 0.389 0.000 0.745 374 L CB -1.156 41.199 42.059 0.494 0.000 0.894 374 L HN 0.460 nan 8.230 nan 0.000 0.432 375 L N -1.325 120.165 121.223 0.446 0.000 1.970 375 L HA -0.279 4.059 4.340 -0.003 0.000 0.212 375 L C 2.561 179.570 176.870 0.232 0.000 1.071 375 L CA 1.512 56.593 54.840 0.403 0.000 0.751 375 L CB -0.202 42.127 42.059 0.451 0.000 0.889 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 M N -0.569 119.187 119.600 0.259 0.000 2.195 376 M HA -0.220 4.257 4.480 -0.003 0.000 0.260 376 M C 2.351 178.846 176.300 0.325 0.000 1.066 376 M CA 1.918 57.357 55.300 0.232 0.000 1.089 376 M CB -1.557 31.104 32.600 0.101 0.000 1.377 376 M HN 0.396 nan 8.290 nan 0.000 0.411 377 A N 0.044 123.065 122.820 0.335 0.000 1.897 377 A HA 0.093 4.411 4.320 -0.003 0.000 0.215 377 A C 2.475 180.019 177.584 -0.068 0.000 1.181 377 A CA 1.703 53.816 52.037 0.127 0.000 0.620 377 A CB -1.311 17.728 19.000 0.065 0.000 0.821 377 A HN 0.493 nan 8.150 nan 0.000 0.443 378 G N -0.099 108.483 108.800 -0.363 0.000 2.418 378 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.217 378 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.217 378 G C 1.526 176.182 174.900 -0.406 0.000 1.158 378 G CA 0.996 45.495 45.100 -1.000 0.000 0.771 378 G HN 0.414 nan 8.290 nan 0.000 0.545 379 L N 0.259 121.423 121.223 -0.098 0.000 2.093 379 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 379 L C 2.430 179.376 176.870 0.127 0.000 1.085 379 L CA 1.474 56.389 54.840 0.124 0.000 0.755 379 L CB -0.342 41.882 42.059 0.276 0.000 0.904 379 L HN 0.236 nan 8.230 nan 0.000 0.435 380 D N -0.098 120.376 120.400 0.124 0.000 2.269 380 D HA -0.107 4.531 4.640 -0.003 0.000 0.208 380 D C 2.081 178.417 176.300 0.061 0.000 0.963 380 D CA 1.012 55.093 54.000 0.135 0.000 0.864 380 D CB 0.194 41.115 40.800 0.203 0.000 0.936 380 D HN 0.210 nan 8.370 nan 0.000 0.505 381 G N -0.064 108.741 108.800 0.010 0.000 2.408 381 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.215 381 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.215 381 G C 1.620 176.520 174.900 -0.000 0.000 1.156 381 G CA 0.207 45.291 45.100 -0.026 0.000 0.793 381 G HN 0.288 nan 8.290 nan 0.000 0.535 382 I N 0.174 120.789 120.570 0.075 0.000 2.162 382 I HA -0.065 4.103 4.170 -0.003 0.000 0.238 382 I C 2.743 178.886 176.117 0.042 0.000 1.076 382 I CA 0.880 62.263 61.300 0.138 0.000 1.353 382 I CB -0.118 38.000 38.000 0.196 0.000 1.063 382 I HN 0.022 nan 8.210 nan 0.000 0.408 383 K N 0.745 121.178 120.400 0.056 0.000 2.127 383 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 383 K C 0.925 177.513 176.600 -0.020 0.000 1.047 383 K CA 1.467 57.778 56.287 0.038 0.000 0.927 383 K CB -0.329 32.218 32.500 0.078 0.000 0.716 383 K HN 0.501 nan 8.250 nan 0.000 0.450 384 N N 0.751 119.416 118.700 -0.059 0.000 2.273 384 N HA 0.036 4.774 4.740 -0.003 0.000 0.231 384 N C -0.909 174.442 175.510 -0.265 0.000 1.134 384 N CA -0.098 52.885 53.050 -0.112 0.000 0.856 384 N CB 0.668 39.120 38.487 -0.059 0.000 1.068 384 N HN 0.006 nan 8.380 nan 0.000 0.510 385 K N 1.197 121.305 120.400 -0.486 0.000 3.213 385 K HA -0.188 4.130 4.320 -0.003 0.000 0.266 385 K C -0.269 175.800 176.600 -0.885 0.000 0.911 385 K CA 0.732 56.273 56.287 -1.244 0.000 0.684 385 K CB -1.738 30.259 32.500 -0.837 0.000 1.402 385 K HN 0.487 nan 8.250 nan 0.000 0.465 386 I N 1.915 122.212 120.570 -0.455 0.000 2.483 386 I HA -0.013 4.155 4.170 -0.003 0.000 0.291 386 I C 1.380 177.521 176.117 0.039 0.000 1.112 386 I CA -0.089 61.119 61.300 -0.153 0.000 1.350 386 I CB 0.020 37.952 38.000 -0.113 0.000 1.419 386 I HN 0.137 nan 8.210 nan 0.000 0.523 387 H N 9.722 128.818 119.070 0.043 0.000 2.848 387 H HA 0.109 4.663 4.556 -0.003 0.000 0.317 387 H C -1.445 173.930 175.328 0.078 0.000 1.046 387 H CA -1.232 54.913 56.048 0.161 0.000 1.470 387 H CB 1.510 31.356 29.762 0.140 0.000 1.483 387 H HN 0.447 nan 8.280 nan 0.000 0.548 388 P HA 0.046 nan 4.420 nan 0.000 0.247 388 P C 0.752 178.106 177.300 0.090 0.000 1.225 388 P CA 0.839 63.857 63.100 -0.137 0.000 0.768 388 P CB 0.282 31.741 31.700 -0.401 0.000 1.020 389 G N 0.720 109.624 108.800 0.173 0.000 2.598 389 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 389 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 389 G C -0.766 174.292 174.900 0.262 0.000 1.302 389 G CA -0.230 45.042 45.100 0.287 0.000 0.903 389 G HN 0.396 nan 8.290 nan 0.000 0.575 390 E N 1.221 121.479 120.200 0.096 0.000 2.248 390 E HA 0.662 5.010 4.350 -0.003 0.000 0.272 390 E C -1.972 174.382 176.600 -0.409 0.000 1.008 390 E CA -1.490 54.873 56.400 -0.060 0.000 0.856 390 E CB 0.948 30.622 29.700 -0.042 0.000 1.120 390 E HN 0.378 nan 8.360 nan 0.000 0.397 391 P HA 0.097 nan 4.420 nan 0.000 0.272 391 P C -0.617 176.366 177.300 -0.529 0.000 1.223 391 P CA -0.137 62.266 63.100 -1.162 0.000 0.784 391 P CB 0.412 31.389 31.700 -1.205 0.000 0.923 392 M N 2.090 121.437 119.600 -0.422 0.000 3.371 392 M HA 0.155 4.633 4.480 -0.003 0.000 0.212 392 M C -0.327 175.898 176.300 -0.125 0.000 1.200 392 M CA 0.146 55.324 55.300 -0.203 0.000 1.211 392 M CB -1.010 31.507 32.600 -0.140 0.000 1.210 392 M HN 0.080 nan 8.290 nan 0.000 0.601 393 D N -0.086 120.253 120.400 -0.102 0.000 2.349 393 D HA -0.031 4.607 4.640 -0.003 0.000 0.224 393 D C 1.268 177.555 176.300 -0.022 0.000 1.029 393 D CA 0.465 54.446 54.000 -0.032 0.000 0.879 393 D CB 0.461 41.270 40.800 0.016 0.000 0.906 393 D HN 0.251 nan 8.370 nan 0.000 0.528 394 K N 0.312 120.689 120.400 -0.037 0.000 2.005 394 K HA 0.145 4.463 4.320 -0.003 0.000 0.214 394 K C 0.637 177.227 176.600 -0.017 0.000 1.030 394 K CA 0.589 56.860 56.287 -0.027 0.000 0.955 394 K CB -0.173 32.304 32.500 -0.038 0.000 0.767 394 K HN 0.061 nan 8.250 nan 0.000 0.446 395 N N -0.445 118.244 118.700 -0.020 0.000 3.134 395 N HA 0.073 4.811 4.740 -0.003 0.000 0.235 395 N C -1.283 174.223 175.510 -0.006 0.000 1.092 395 N CA -0.424 52.621 53.050 -0.007 0.000 1.038 395 N CB 0.878 39.359 38.487 -0.010 0.000 1.684 395 N HN -0.103 nan 8.380 nan 0.000 0.551 396 L N 1.034 122.269 121.223 0.020 0.000 2.484 396 L HA -0.051 4.287 4.340 -0.003 0.000 0.297 396 L C 1.482 178.391 176.870 0.064 0.000 1.292 396 L CA 0.379 55.252 54.840 0.055 0.000 0.827 396 L CB -0.372 41.734 42.059 0.078 0.000 1.077 396 L HN 0.649 nan 8.230 nan 0.000 0.560 397 Y N 0.042 120.330 120.300 -0.019 0.000 2.556 397 Y HA -0.187 4.361 4.550 -0.004 0.000 0.290 397 Y C 1.892 177.753 175.900 -0.066 0.000 1.149 397 Y CA 1.392 59.476 58.100 -0.027 0.000 1.329 397 Y CB -0.559 37.898 38.460 -0.003 0.000 0.975 397 Y HN 0.713 nan 8.280 nan 0.000 0.561 398 D N -0.119 120.315 120.400 0.056 0.000 2.350 398 D HA -0.095 4.543 4.640 -0.003 0.000 0.216 398 D C 0.685 176.947 176.300 -0.063 0.000 0.968 398 D CA 0.688 54.620 54.000 -0.113 0.000 0.894 398 D CB -0.067 40.487 40.800 -0.410 0.000 0.909 398 D HN 0.335 nan 8.370 nan 0.000 0.520 399 L N 2.668 123.878 121.223 -0.022 0.000 2.583 399 L HA 0.167 4.505 4.340 -0.003 0.000 0.239 399 L C -2.044 174.809 176.870 -0.029 0.000 1.347 399 L CA -1.470 53.350 54.840 -0.034 0.000 1.246 399 L CB -0.558 41.475 42.059 -0.044 0.000 1.496 399 L HN -0.270 nan 8.230 nan 0.000 0.413 400 P HA -0.091 nan 4.420 nan 0.000 0.273 400 P C -2.302 174.980 177.300 -0.030 0.000 1.237 400 P CA -0.788 62.377 63.100 0.108 0.000 0.813 400 P CB -0.726 31.036 31.700 0.104 0.000 0.930 401 P HA -0.188 nan 4.420 nan 0.000 0.200 401 P C 0.218 177.467 177.300 -0.084 0.000 0.924 401 P CA 1.235 64.291 63.100 -0.072 0.000 1.021 401 P CB -0.768 30.953 31.700 0.035 0.000 1.047 402 E N 2.269 122.386 120.200 -0.139 0.000 2.431 402 E HA -0.037 4.311 4.350 -0.003 0.000 0.200 402 E C 1.032 177.581 176.600 -0.085 0.000 0.995 402 E CA 0.248 56.589 56.400 -0.099 0.000 0.915 402 E CB 0.435 30.070 29.700 -0.109 0.000 0.930 402 E HN 0.556 nan 8.360 nan 0.000 0.496 403 E N -0.790 119.347 120.200 -0.104 0.000 3.042 403 E HA 0.185 4.533 4.350 -0.003 0.000 0.144 403 E C 0.326 176.875 176.600 -0.084 0.000 0.893 403 E CA 0.603 56.956 56.400 -0.078 0.000 1.422 403 E CB 0.212 29.867 29.700 -0.075 0.000 0.997 403 E HN 0.089 nan 8.360 nan 0.000 0.420 404 A N 1.417 124.179 122.820 -0.097 0.000 3.601 404 A HA -0.255 4.063 4.320 -0.003 0.000 0.266 404 A C 0.630 178.067 177.584 -0.245 0.000 1.077 404 A CA 1.402 53.398 52.037 -0.069 0.000 1.228 404 A CB -1.633 17.369 19.000 0.005 0.000 1.099 404 A HN 0.255 nan 8.150 nan 0.000 0.916 405 K N -0.705 119.484 120.400 -0.352 0.000 3.653 405 K HA -0.156 4.162 4.320 -0.003 0.000 0.275 405 K C -0.412 176.010 176.600 -0.296 0.000 0.962 405 K CA 1.174 57.150 56.287 -0.518 0.000 0.773 405 K CB -1.395 30.465 32.500 -1.067 0.000 1.463 405 K HN 0.773 nan 8.250 nan 0.000 0.450 406 E N 1.085 121.221 120.200 -0.108 0.000 2.346 406 E HA 0.112 4.460 4.350 -0.003 0.000 0.317 406 E C 0.707 177.306 176.600 -0.002 0.000 1.404 406 E CA -0.104 56.293 56.400 -0.004 0.000 1.534 406 E CB -0.038 29.664 29.700 0.003 0.000 1.309 406 E HN 0.235 nan 8.360 nan 0.000 0.499 407 I N 2.038 122.615 120.570 0.012 0.000 2.396 407 I HA 0.214 4.382 4.170 -0.003 0.000 0.292 407 I C -1.877 174.272 176.117 0.053 0.000 0.999 407 I CA -2.657 58.656 61.300 0.021 0.000 1.310 407 I CB 0.455 38.467 38.000 0.018 0.000 1.404 407 I HN -0.125 nan 8.210 nan 0.000 0.496 408 P HA 0.124 nan 4.420 nan 0.000 0.265 408 P C -0.613 176.706 177.300 0.032 0.000 1.193 408 P CA 0.169 63.283 63.100 0.024 0.000 0.765 408 P CB 0.586 32.289 31.700 0.004 0.000 0.823 409 Q N 0.381 120.194 119.800 0.021 0.000 2.496 409 Q HA 0.499 4.837 4.340 -0.003 0.000 0.286 409 Q C -0.335 175.643 176.000 -0.036 0.000 1.103 409 Q CA -1.325 54.485 55.803 0.012 0.000 0.813 409 Q CB 1.883 30.641 28.738 0.033 0.000 1.444 409 Q HN 0.299 nan 8.270 nan 0.000 0.443 410 V N -1.016 118.858 119.914 -0.067 0.000 3.319 410 V HA 0.541 4.659 4.120 -0.003 0.000 0.303 410 V C 0.262 176.332 176.094 -0.039 0.000 1.094 410 V CA -0.690 61.528 62.300 -0.137 0.000 1.106 410 V CB 0.144 31.837 31.823 -0.217 0.000 1.099 410 V HN 0.851 nan 8.190 nan 0.000 0.476 411 A N 1.903 124.712 122.820 -0.018 0.000 2.531 411 A HA 0.476 4.793 4.320 -0.003 0.000 0.236 411 A C 1.380 178.962 177.584 -0.003 0.000 1.062 411 A CA 0.338 52.365 52.037 -0.017 0.000 0.760 411 A CB -0.165 18.820 19.000 -0.025 0.000 0.995 411 A HN 1.790 nan 8.150 nan 0.000 0.501 412 G N 0.287 109.032 108.800 -0.092 0.000 3.088 412 G HA2 0.403 4.361 3.960 -0.003 0.000 0.217 412 G HA3 0.403 4.361 3.960 -0.003 0.000 0.217 412 G C 0.402 175.170 174.900 -0.220 0.000 1.159 412 G CA 0.883 45.946 45.100 -0.062 0.000 0.760 412 G HN 1.638 nan 8.290 nan 0.000 0.550 413 S N -1.661 113.679 115.700 -0.600 0.000 2.587 413 S HA 0.359 4.826 4.470 -0.003 0.000 0.269 413 S C 0.267 174.194 174.600 -1.123 0.000 1.154 413 S CA -0.591 57.129 58.200 -0.801 0.000 0.824 413 S CB 1.135 64.151 63.200 -0.307 0.000 1.118 413 S HN 0.082 nan 8.310 nan 0.000 0.462 414 L N 1.535 122.300 121.223 -0.763 0.000 2.056 414 L HA 0.183 4.521 4.340 -0.003 0.000 0.207 414 L C 2.516 179.304 176.870 -0.136 0.000 1.078 414 L CA 2.445 57.126 54.840 -0.265 0.000 0.749 414 L CB -0.993 41.114 42.059 0.080 0.000 0.901 414 L HN 1.026 nan 8.230 nan 0.000 0.433 415 E N -0.533 119.594 120.200 -0.121 0.000 2.130 415 E HA -0.336 4.012 4.350 -0.003 0.000 0.196 415 E C 2.075 178.636 176.600 -0.065 0.000 0.998 415 E CA 1.745 58.107 56.400 -0.065 0.000 0.806 415 E CB -0.126 29.538 29.700 -0.060 0.000 0.738 415 E HN 0.725 nan 8.360 nan 0.000 0.459 416 E N -0.402 119.727 120.200 -0.117 0.000 2.107 416 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 416 E C 1.916 178.484 176.600 -0.054 0.000 0.982 416 E CA 0.854 57.200 56.400 -0.090 0.000 0.809 416 E CB -0.117 29.509 29.700 -0.123 0.000 0.756 416 E HN 0.311 nan 8.360 nan 0.000 0.459 417 A N 1.214 123.994 122.820 -0.066 0.000 1.898 417 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 417 A C 2.201 179.828 177.584 0.073 0.000 1.181 417 A CA 0.926 52.983 52.037 0.035 0.000 0.620 417 A CB -0.586 18.491 19.000 0.128 0.000 0.819 417 A HN 0.307 nan 8.150 nan 0.000 0.442 418 L N -0.809 120.452 121.223 0.064 0.000 2.046 418 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 418 L C 2.452 179.357 176.870 0.059 0.000 1.077 418 L CA 1.759 56.651 54.840 0.086 0.000 0.747 418 L CB -0.717 41.383 42.059 0.068 0.000 0.896 418 L HN 0.501 nan 8.230 nan 0.000 0.432 419 N N -0.127 118.591 118.700 0.031 0.000 2.043 419 N HA -0.204 4.534 4.740 -0.003 0.000 0.193 419 N C 1.907 177.438 175.510 0.034 0.000 1.037 419 N CA 1.606 54.670 53.050 0.024 0.000 0.851 419 N CB -0.123 38.367 38.487 0.006 0.000 1.027 419 N HN 0.311 nan 8.380 nan 0.000 0.422 420 A N 0.580 123.422 122.820 0.037 0.000 1.892 420 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 420 A C 2.128 179.757 177.584 0.075 0.000 1.188 420 A CA 1.455 53.523 52.037 0.053 0.000 0.631 420 A CB -1.019 18.012 19.000 0.052 0.000 0.822 420 A HN 0.400 nan 8.150 nan 0.000 0.447 421 L N 0.175 121.443 121.223 0.075 0.000 2.083 421 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 421 L C 1.979 178.867 176.870 0.028 0.000 1.083 421 L CA 2.813 57.686 54.840 0.056 0.000 0.752 421 L CB -0.639 41.452 42.059 0.053 0.000 0.899 421 L HN 0.494 nan 8.230 nan 0.000 0.433 422 D N -0.557 119.867 120.400 0.039 0.000 2.087 422 D HA -0.219 4.419 4.640 -0.003 0.000 0.192 422 D C 2.079 178.394 176.300 0.025 0.000 0.993 422 D CA 2.254 56.272 54.000 0.029 0.000 0.828 422 D CB -0.197 40.623 40.800 0.033 0.000 0.968 422 D HN 0.439 nan 8.370 nan 0.000 0.448 423 L N -0.245 121.000 121.223 0.036 0.000 2.007 423 L HA -0.068 4.269 4.340 -0.003 0.000 0.205 423 L C 1.666 178.571 176.870 0.060 0.000 1.073 423 L CA 1.162 56.026 54.840 0.040 0.000 0.744 423 L CB -0.600 41.483 42.059 0.039 0.000 0.898 423 L HN 0.006 nan 8.230 nan 0.000 0.435 424 D N 0.408 120.864 120.400 0.093 0.000 2.494 424 D HA -0.058 4.580 4.640 -0.003 0.000 0.249 424 D C 1.786 178.200 176.300 0.189 0.000 1.223 424 D CA 0.017 54.117 54.000 0.166 0.000 0.865 424 D CB 0.113 41.042 40.800 0.215 0.000 0.974 424 D HN 0.259 nan 8.370 nan 0.000 0.491 425 R N -0.506 120.021 120.500 0.044 0.000 2.236 425 R HA 0.010 4.348 4.340 -0.003 0.000 0.208 425 R C 1.177 177.372 176.300 -0.177 0.000 1.036 425 R CA 0.345 56.377 56.100 -0.113 0.000 1.001 425 R CB -0.083 30.151 30.300 -0.110 0.000 0.896 425 R HN -0.025 nan 8.270 nan 0.000 0.464 426 E N 1.791 121.973 120.200 -0.030 0.000 2.097 426 E HA -0.217 4.130 4.350 -0.003 0.000 0.196 426 E C 1.789 178.344 176.600 -0.076 0.000 1.000 426 E CA 1.713 58.093 56.400 -0.033 0.000 0.804 426 E CB -0.464 29.258 29.700 0.036 0.000 0.740 426 E HN 0.663 nan 8.360 nan 0.000 0.454 427 F N -0.284 119.531 119.950 -0.226 0.000 2.333 427 F HA -0.121 4.404 4.527 -0.004 0.000 0.300 427 F C 1.756 177.412 175.800 -0.241 0.000 1.083 427 F CA 0.560 58.399 58.000 -0.269 0.000 1.395 427 F CB -0.213 38.458 39.000 -0.549 0.000 1.056 427 F HN -0.070 nan 8.300 nan 0.000 0.529 428 L N 1.099 121.709 121.223 -1.021 0.000 2.202 428 L HA 0.056 4.394 4.340 -0.003 0.000 0.205 428 L C 2.156 178.845 176.870 -0.302 0.000 1.083 428 L CA 1.128 55.452 54.840 -0.860 0.000 0.790 428 L CB -1.117 40.173 42.059 -1.281 0.000 0.942 428 L HN 0.178 nan 8.230 nan 0.000 0.452 429 K N 0.093 120.344 120.400 -0.249 0.000 2.439 429 K HA 0.116 4.434 4.320 -0.003 0.000 0.197 429 K C 0.892 177.416 176.600 -0.127 0.000 1.041 429 K CA 0.338 56.557 56.287 -0.115 0.000 0.970 429 K CB -0.065 32.382 32.500 -0.087 0.000 0.773 429 K HN 0.224 nan 8.250 nan 0.000 0.479 430 A N 1.082 123.791 122.820 -0.185 0.000 2.565 430 A HA 0.290 4.608 4.320 -0.003 0.000 0.237 430 A C 1.301 178.649 177.584 -0.393 0.000 1.053 430 A CA 0.842 52.748 52.037 -0.217 0.000 0.755 430 A CB -0.470 18.389 19.000 -0.236 0.000 0.980 430 A HN 0.535 nan 8.150 nan 0.000 0.506 431 G N 1.000 109.710 108.800 -0.150 0.000 2.180 431 G HA2 0.108 4.066 3.960 -0.003 0.000 0.263 431 G HA3 0.108 4.066 3.960 -0.003 0.000 0.263 431 G C 1.690 176.566 174.900 -0.039 0.000 0.989 431 G CA 1.112 46.212 45.100 -0.001 0.000 0.692 431 G HN 2.837 nan 8.290 nan 0.000 0.526 432 G N -2.276 106.483 108.800 -0.068 0.000 2.203 432 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.263 432 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.263 432 G C 1.348 176.193 174.900 -0.093 0.000 1.012 432 G CA 1.186 46.251 45.100 -0.058 0.000 0.749 432 G HN 1.457 nan 8.290 nan 0.000 0.512 433 V N -1.006 118.830 119.914 -0.131 0.000 2.223 433 V HA 0.116 4.234 4.120 -0.003 0.000 0.244 433 V C 1.451 177.393 176.094 -0.253 0.000 1.045 433 V CA 1.791 63.984 62.300 -0.178 0.000 1.000 433 V CB -0.385 31.348 31.823 -0.150 0.000 0.635 433 V HN 0.319 nan 8.190 nan 0.000 0.445 434 F N 0.549 120.378 119.950 -0.203 0.000 2.420 434 F HA 0.451 4.976 4.527 -0.004 0.000 0.342 434 F C 0.707 176.408 175.800 -0.165 0.000 1.113 434 F CA -0.539 57.345 58.000 -0.194 0.000 1.059 434 F CB 1.356 40.212 39.000 -0.240 0.000 1.128 434 F HN 0.075 nan 8.300 nan 0.000 0.475 435 T N -1.171 113.389 114.554 0.010 0.000 2.927 435 T HA 0.216 4.564 4.350 -0.003 0.000 0.281 435 T C 0.832 175.537 174.700 0.009 0.000 0.998 435 T CA -0.849 61.241 62.100 -0.017 0.000 1.019 435 T CB 1.347 70.178 68.868 -0.062 0.000 1.061 435 T HN 0.486 nan 8.240 nan 0.000 0.518 436 D N 0.976 121.373 120.400 -0.004 0.000 2.104 436 D HA -0.106 4.532 4.640 -0.003 0.000 0.194 436 D C 1.909 178.218 176.300 0.015 0.000 0.994 436 D CA 1.594 55.595 54.000 0.003 0.000 0.830 436 D CB -0.076 40.724 40.800 -0.000 0.000 0.959 436 D HN 0.752 nan 8.370 nan 0.000 0.452 437 E N 1.263 121.466 120.200 0.005 0.000 2.085 437 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 437 E C 2.049 178.661 176.600 0.020 0.000 0.994 437 E CA 1.157 57.564 56.400 0.012 0.000 0.801 437 E CB -0.413 29.287 29.700 -0.000 0.000 0.743 437 E HN 0.247 nan 8.360 nan 0.000 0.453 438 A N 0.938 123.753 122.820 -0.009 0.000 1.883 438 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 438 A C 2.305 179.955 177.584 0.111 0.000 1.186 438 A CA 1.471 53.509 52.037 0.002 0.000 0.624 438 A CB -0.721 18.241 19.000 -0.063 0.000 0.822 438 A HN 0.211 nan 8.150 nan 0.000 0.444 439 I N -0.246 120.389 120.570 0.110 0.000 2.202 439 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 439 I C 1.790 177.989 176.117 0.137 0.000 1.091 439 I CA 1.465 62.831 61.300 0.110 0.000 1.368 439 I CB -0.521 37.491 38.000 0.019 0.000 1.058 439 I HN 0.273 nan 8.210 nan 0.000 0.410 440 D N 1.195 121.652 120.400 0.094 0.000 2.144 440 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 440 D C 2.244 178.610 176.300 0.109 0.000 0.984 440 D CA 1.461 55.514 54.000 0.088 0.000 0.834 440 D CB -0.106 40.728 40.800 0.056 0.000 0.955 440 D HN 0.336 nan 8.370 nan 0.000 0.465 441 A N 0.338 123.232 122.820 0.124 0.000 1.877 441 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 441 A C 2.198 179.881 177.584 0.165 0.000 1.186 441 A CA 1.249 53.367 52.037 0.136 0.000 0.620 441 A CB -1.067 18.023 19.000 0.151 0.000 0.822 441 A HN 0.322 nan 8.150 nan 0.000 0.443 442 Y N 0.390 120.743 120.300 0.088 0.000 2.114 442 Y HA -0.195 4.353 4.550 -0.004 0.000 0.284 442 Y C 2.070 178.014 175.900 0.073 0.000 1.143 442 Y CA 1.924 60.081 58.100 0.095 0.000 1.135 442 Y CB -0.261 38.265 38.460 0.110 0.000 0.980 442 Y HN 0.255 nan 8.280 nan 0.000 0.499 443 I N 0.118 120.825 120.570 0.229 0.000 2.264 443 I HA -0.387 3.781 4.170 -0.003 0.000 0.248 443 I C 2.582 178.709 176.117 0.016 0.000 1.111 443 I CA 1.303 62.674 61.300 0.118 0.000 1.382 443 I CB -0.635 37.443 38.000 0.130 0.000 1.060 443 I HN 0.403 nan 8.210 nan 0.000 0.418 444 A N 0.626 123.461 122.820 0.025 0.000 1.897 444 A HA -0.105 4.213 4.320 -0.003 0.000 0.215 444 A C 2.281 179.848 177.584 -0.027 0.000 1.181 444 A CA 1.057 53.099 52.037 0.008 0.000 0.620 444 A CB -0.644 18.373 19.000 0.030 0.000 0.821 444 A HN 0.341 nan 8.150 nan 0.000 0.443 445 L N -0.833 120.354 121.223 -0.059 0.000 1.994 445 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 445 L C 2.803 179.601 176.870 -0.121 0.000 1.071 445 L CA 1.212 55.999 54.840 -0.089 0.000 0.745 445 L CB -0.452 41.533 42.059 -0.124 0.000 0.892 445 L HN 0.269 nan 8.230 nan 0.000 0.431 446 R N -0.165 120.212 120.500 -0.205 0.000 2.148 446 R HA -0.124 4.214 4.340 -0.003 0.000 0.227 446 R C 2.213 178.474 176.300 -0.066 0.000 1.103 446 R CA 0.959 56.961 56.100 -0.163 0.000 0.983 446 R CB -0.683 29.474 30.300 -0.239 0.000 0.874 446 R HN 0.306 nan 8.270 nan 0.000 0.451 447 R N 1.392 121.864 120.500 -0.048 0.000 2.115 447 R HA -0.119 4.219 4.340 -0.003 0.000 0.230 447 R C 2.131 178.424 176.300 -0.012 0.000 1.111 447 R CA 1.613 57.704 56.100 -0.016 0.000 0.976 447 R CB 0.051 30.348 30.300 -0.004 0.000 0.870 447 R HN 0.491 nan 8.270 nan 0.000 0.445 448 E N -0.306 119.883 120.200 -0.018 0.000 2.216 448 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 448 E C 1.212 177.806 176.600 -0.010 0.000 0.988 448 E CA 0.917 57.311 56.400 -0.010 0.000 0.834 448 E CB 0.022 29.716 29.700 -0.010 0.000 0.772 448 E HN 0.422 nan 8.360 nan 0.000 0.479 449 E N 1.025 121.215 120.200 -0.017 0.000 2.072 449 E HA -0.176 4.172 4.350 -0.003 0.000 0.190 449 E C 1.611 178.213 176.600 0.004 0.000 0.982 449 E CA 1.223 57.617 56.400 -0.010 0.000 0.803 449 E CB -0.060 29.629 29.700 -0.018 0.000 0.755 449 E HN 0.248 nan 8.360 nan 0.000 0.453 450 D N 0.936 121.340 120.400 0.007 0.000 2.149 450 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 450 D C 1.445 177.754 176.300 0.015 0.000 0.990 450 D CA 1.170 55.180 54.000 0.017 0.000 0.839 450 D CB -0.003 40.805 40.800 0.013 0.000 0.948 450 D HN 0.001 nan 8.370 nan 0.000 0.460 451 D N -0.397 120.008 120.400 0.008 0.000 2.117 451 D HA -0.108 4.529 4.640 -0.003 0.000 0.197 451 D C 2.209 178.518 176.300 0.014 0.000 0.987 451 D CA 0.675 54.681 54.000 0.010 0.000 0.829 451 D CB -0.131 40.673 40.800 0.007 0.000 0.961 451 D HN 0.259 nan 8.370 nan 0.000 0.460 452 R N 0.277 120.784 120.500 0.012 0.000 2.091 452 R HA -0.086 4.252 4.340 -0.003 0.000 0.238 452 R C 2.326 178.638 176.300 0.020 0.000 1.136 452 R CA 0.822 56.930 56.100 0.014 0.000 0.959 452 R CB -0.466 29.838 30.300 0.006 0.000 0.856 452 R HN 0.158 nan 8.270 nan 0.000 0.437 453 V N 0.677 120.605 119.914 0.023 0.000 2.453 453 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 453 V C 2.281 178.405 176.094 0.050 0.000 1.048 453 V CA 1.527 63.849 62.300 0.037 0.000 1.049 453 V CB -0.467 31.383 31.823 0.044 0.000 0.672 453 V HN 0.278 nan 8.190 nan 0.000 0.457 454 R N -0.677 119.846 120.500 0.038 0.000 2.148 454 R HA 0.047 4.385 4.340 -0.003 0.000 0.223 454 R C 2.152 178.472 176.300 0.034 0.000 1.088 454 R CA 1.206 57.326 56.100 0.034 0.000 0.985 454 R CB -0.185 30.126 30.300 0.019 0.000 0.880 454 R HN 0.456 nan 8.270 nan 0.000 0.451 455 M N -0.595 119.024 119.600 0.032 0.000 2.476 455 M HA 0.025 4.503 4.480 -0.003 0.000 0.262 455 M C 0.213 176.540 176.300 0.045 0.000 1.111 455 M CA 0.693 56.012 55.300 0.031 0.000 1.127 455 M CB 0.589 33.203 32.600 0.024 0.000 1.376 455 M HN -0.153 nan 8.290 nan 0.000 0.465 456 T N 2.651 117.237 114.554 0.054 0.000 2.749 456 T HA 0.297 4.645 4.350 -0.003 0.000 0.295 456 T C -2.280 172.485 174.700 0.109 0.000 0.936 456 T CA -1.072 61.070 62.100 0.070 0.000 1.060 456 T CB 0.623 69.521 68.868 0.050 0.000 0.904 456 T HN -0.008 nan 8.240 nan 0.000 0.500 457 P HA 0.055 nan 4.420 nan 0.000 0.264 457 P C -0.551 176.920 177.300 0.285 0.000 1.183 457 P CA 0.016 63.248 63.100 0.221 0.000 0.763 457 P CB 0.249 32.135 31.700 0.310 0.000 0.807 458 H N 4.127 123.310 119.070 0.188 0.000 2.489 458 H HA 0.215 4.769 4.556 -0.004 0.000 0.322 458 H C -1.503 173.988 175.328 0.272 0.000 1.091 458 H CA -2.090 54.057 56.048 0.165 0.000 1.291 458 H CB 1.212 31.028 29.762 0.089 0.000 1.436 458 H HN 0.308 nan 8.280 nan 0.000 0.480 459 P HA -0.268 nan 4.420 nan 0.000 0.218 459 P C 1.371 178.926 177.300 0.424 0.000 1.154 459 P CA 1.215 64.509 63.100 0.323 0.000 0.872 459 P CB 0.203 31.950 31.700 0.079 0.000 0.790 460 V N -0.229 119.975 119.914 0.483 0.000 2.720 460 V HA -0.223 3.895 4.120 -0.003 0.000 0.256 460 V C 2.105 178.192 176.094 -0.011 0.000 1.082 460 V CA 1.678 64.043 62.300 0.109 0.000 1.101 460 V CB -1.171 30.564 31.823 -0.147 0.000 0.693 460 V HN 0.249 nan 8.190 nan 0.000 0.479 461 E N -0.609 119.643 120.200 0.086 0.000 2.268 461 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 461 E C 1.988 178.525 176.600 -0.105 0.000 0.995 461 E CA 1.089 57.481 56.400 -0.015 0.000 0.836 461 E CB -0.129 29.617 29.700 0.078 0.000 0.763 461 E HN 0.657 nan 8.360 nan 0.000 0.491 462 F N 0.921 120.915 119.950 0.073 0.000 2.234 462 F HA -0.045 4.480 4.527 -0.003 0.000 0.296 462 F C 2.425 178.241 175.800 0.027 0.000 1.089 462 F CA 0.832 58.890 58.000 0.097 0.000 1.343 462 F CB -0.011 39.015 39.000 0.043 0.000 1.040 462 F HN -0.039 nan 8.300 nan 0.000 0.498 463 E N 0.312 120.584 120.200 0.120 0.000 2.077 463 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 463 E C 2.012 178.559 176.600 -0.090 0.000 0.989 463 E CA 1.177 57.583 56.400 0.009 0.000 0.800 463 E CB -0.068 29.613 29.700 -0.032 0.000 0.746 463 E HN 0.157 nan 8.360 nan 0.000 0.452 464 L N -0.608 120.450 121.223 -0.274 0.000 2.131 464 L HA -0.060 4.278 4.340 -0.003 0.000 0.206 464 L C 1.191 177.737 176.870 -0.540 0.000 1.087 464 L CA 1.550 56.043 54.840 -0.579 0.000 0.767 464 L CB -0.265 41.083 42.059 -1.185 0.000 0.917 464 L HN 0.294 nan 8.230 nan 0.000 0.441 465 Y N -4.588 115.703 120.300 -0.015 0.000 2.527 465 Y HA 0.107 4.655 4.550 -0.003 0.000 0.247 465 Y C 1.828 177.721 175.900 -0.011 0.000 1.138 465 Y CA -1.158 56.916 58.100 -0.043 0.000 1.228 465 Y CB -0.856 37.536 38.460 -0.112 0.000 1.252 465 Y HN 0.019 nan 8.280 nan 0.000 0.531 466 Y N 1.011 121.345 120.300 0.056 0.000 2.207 466 Y HA -0.213 4.335 4.550 -0.003 0.000 0.287 466 Y C 1.793 177.732 175.900 0.064 0.000 1.156 466 Y CA 1.915 60.059 58.100 0.073 0.000 1.182 466 Y CB -0.006 38.550 38.460 0.159 0.000 0.979 466 Y HN -0.064 nan 8.280 nan 0.000 0.521 467 S N -0.369 115.396 115.700 0.108 0.000 2.679 467 S HA 0.130 4.598 4.470 -0.003 0.000 0.233 467 S C 0.520 175.116 174.600 -0.006 0.000 0.951 467 S CA -0.155 58.059 58.200 0.024 0.000 0.973 467 S CB -0.482 62.774 63.200 0.093 0.000 0.778 467 S HN 0.139 nan 8.310 nan 0.000 0.477 468 V N 0.000 119.909 119.914 -0.009 0.000 2.409 468 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 468 V CA 0.000 62.300 62.300 0.001 0.000 1.235 468 V CB 0.000 31.833 31.823 0.017 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556