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 2pnr_1_E DATA FIRST_RESID 13 DATA SEQUENCE PKQIERYSRF SPSPLSIKQF LDFGRDNACE KTSYMFLRKE LPVRLANTMR DATA SEQUENCE EVNLLPDNLL NRPSVGLVQS WYMQSFLELL EYENKSPEDP QVLDNFLQVL DATA SEQUENCE IKVRNRHNDV VPTMAQGVIE YKEKFGFDPF ISTNIQYFLD RFYTNRISFR DATA SEQUENCE MLINQHTLLF GGDTNPVHPK HIGSIDPTCN VADVVKDAYE TAKMLCEQYY DATA SEQUENCE LVAPELEVEE FNAKAPDKPI QVVYVPSHLF HMLFELFKNS MRATVELYED DATA SEQUENCE RKEGYPAVKT LVTLGKEDLS IKISDLGGGV PLRKIDRLFN YXXXXXXXXX DATA SEQUENCE XXXXXAAPLA GFGYGLPISR LYARYFQGDL KLYSMEGVGT DAVIYLKALS DATA SEQUENCE SESFERLPVF NKSAWRHYKT TPEADDWSNP SSEPRDAS 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.315 177.300 0.026 0.000 1.155 13 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 13 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 14 K N 0.208 120.644 120.400 0.060 0.000 2.031 14 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 14 K C 1.819 178.508 176.600 0.149 0.000 1.049 14 K CA 0.958 57.296 56.287 0.086 0.000 0.939 14 K CB 0.143 32.691 32.500 0.080 0.000 0.717 14 K HN 0.170 nan 8.250 nan 0.000 0.438 15 Q N 0.657 120.580 119.800 0.206 0.000 2.079 15 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 15 Q C 2.158 178.418 176.000 0.433 0.000 0.974 15 Q CA 1.138 57.155 55.803 0.357 0.000 0.840 15 Q CB -0.080 28.879 28.738 0.369 0.000 0.898 15 Q HN 0.380 nan 8.270 nan 0.000 0.430 16 I N 0.954 121.644 120.570 0.200 0.000 2.286 16 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 16 I C 2.445 178.574 176.117 0.020 0.000 1.115 16 I CA 1.073 62.312 61.300 -0.103 0.000 1.392 16 I CB -0.220 37.586 38.000 -0.323 0.000 1.065 16 I HN 0.276 nan 8.210 nan 0.000 0.418 17 E N 1.113 121.347 120.200 0.057 0.000 2.150 17 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 17 E C 2.226 178.901 176.600 0.125 0.000 0.985 17 E CA 0.988 57.423 56.400 0.058 0.000 0.814 17 E CB 0.122 29.849 29.700 0.045 0.000 0.752 17 E HN 0.379 nan 8.360 nan 0.000 0.466 18 R N -0.763 119.859 120.500 0.204 0.000 2.057 18 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 18 R C 2.216 178.693 176.300 0.295 0.000 1.136 18 R CA 1.433 57.654 56.100 0.202 0.000 0.952 18 R CB -0.488 29.966 30.300 0.256 0.000 0.848 18 R HN 0.152 nan 8.270 nan 0.000 0.430 19 Y N 0.706 121.222 120.300 0.360 0.000 2.274 19 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 19 Y C 2.757 178.890 175.900 0.389 0.000 1.145 19 Y CA 1.673 60.073 58.100 0.499 0.000 1.203 19 Y CB -0.079 38.680 38.460 0.498 0.000 0.984 19 Y HN 0.334 nan 8.280 nan 0.000 0.533 20 S N 0.349 116.257 115.700 0.346 0.000 2.423 20 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 20 S C 1.675 176.440 174.600 0.274 0.000 1.014 20 S CA 0.699 59.042 58.200 0.239 0.000 0.965 20 S CB -0.317 62.922 63.200 0.065 0.000 0.785 20 S HN 0.407 nan 8.310 nan 0.000 0.495 21 R N -0.229 120.374 120.500 0.172 0.000 2.328 21 R HA 0.307 4.647 4.340 -0.000 0.000 0.200 21 R C -0.672 175.547 176.300 -0.136 0.000 0.983 21 R CA -0.001 56.110 56.100 0.017 0.000 1.062 21 R CB -0.163 30.078 30.300 -0.098 0.000 0.956 21 R HN 0.421 nan 8.270 nan 0.000 0.479 22 F N -0.141 119.848 119.950 0.066 0.000 2.450 22 F HA 0.192 4.719 4.527 -0.000 0.000 0.328 22 F C 0.742 176.579 175.800 0.062 0.000 1.068 22 F CA -0.744 57.271 58.000 0.026 0.000 1.007 22 F CB 1.507 40.494 39.000 -0.022 0.000 1.251 22 F HN -0.169 nan 8.300 nan 0.000 0.492 23 S N 1.774 117.648 115.700 0.290 0.000 2.437 23 S HA 0.571 5.041 4.470 -0.000 0.000 0.305 23 S C -2.813 171.880 174.600 0.154 0.000 1.109 23 S CA -1.649 56.659 58.200 0.181 0.000 1.099 23 S CB 1.136 64.409 63.200 0.121 0.000 1.004 23 S HN 0.187 nan 8.310 nan 0.000 0.475 24 P HA 0.160 nan 4.420 nan 0.000 0.269 24 P C -0.722 176.639 177.300 0.101 0.000 1.211 24 P CA -0.120 63.049 63.100 0.115 0.000 0.781 24 P CB 0.351 32.132 31.700 0.135 0.000 0.877 25 S N 2.744 118.503 115.700 0.099 0.000 2.594 25 S HA 0.402 4.872 4.470 -0.000 0.000 0.322 25 S C -2.380 172.344 174.600 0.206 0.000 1.085 25 S CA -1.106 57.177 58.200 0.139 0.000 1.116 25 S CB 0.827 64.121 63.200 0.157 0.000 0.979 25 S HN 0.369 nan 8.310 nan 0.000 0.465 26 P HA 0.442 nan 4.420 nan 0.000 0.282 26 P C -1.212 176.219 177.300 0.220 0.000 1.249 26 P CA -0.592 62.634 63.100 0.211 0.000 0.806 26 P CB 0.876 32.686 31.700 0.183 0.000 0.984 27 L N 1.675 123.009 121.223 0.186 0.000 2.346 27 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 27 L C 1.176 178.105 176.870 0.099 0.000 1.006 27 L CA -0.578 54.242 54.840 -0.034 0.000 0.817 27 L CB 1.771 43.416 42.059 -0.691 0.000 1.272 27 L HN 0.425 nan 8.230 nan 0.000 0.421 28 S N 1.999 117.684 115.700 -0.025 0.000 2.641 28 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 28 S C 1.148 175.666 174.600 -0.137 0.000 1.257 28 S CA -0.500 57.534 58.200 -0.276 0.000 0.983 28 S CB 0.721 63.437 63.200 -0.807 0.000 0.990 28 S HN 0.546 nan 8.310 nan 0.000 0.572 29 I N 0.664 121.081 120.570 -0.254 0.000 2.286 29 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 29 I C 2.728 178.773 176.117 -0.121 0.000 1.104 29 I CA 1.302 62.458 61.300 -0.239 0.000 1.397 29 I CB -0.426 37.279 38.000 -0.491 0.000 1.072 29 I HN 0.818 nan 8.210 nan 0.000 0.417 30 K N 1.070 121.363 120.400 -0.178 0.000 2.044 30 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 30 K C 2.132 178.682 176.600 -0.082 0.000 1.049 30 K CA 1.875 58.088 56.287 -0.123 0.000 0.927 30 K CB -0.062 32.353 32.500 -0.141 0.000 0.713 30 K HN 0.305 nan 8.250 nan 0.000 0.443 31 Q N -0.709 119.012 119.800 -0.133 0.000 2.084 31 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 31 Q C 1.988 177.922 176.000 -0.110 0.000 0.978 31 Q CA 1.875 57.589 55.803 -0.148 0.000 0.844 31 Q CB -0.134 28.447 28.738 -0.261 0.000 0.898 31 Q HN 0.270 nan 8.270 nan 0.000 0.426 32 F N -0.074 119.843 119.950 -0.054 0.000 2.171 32 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 32 F C 1.940 177.751 175.800 0.018 0.000 1.090 32 F CA 0.794 58.780 58.000 -0.023 0.000 1.293 32 F CB -0.338 38.622 39.000 -0.066 0.000 1.013 32 F HN 0.131 nan 8.300 nan 0.000 0.486 33 L N 0.116 121.428 121.223 0.147 0.000 2.034 33 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 33 L C 1.939 178.842 176.870 0.054 0.000 1.074 33 L CA 1.851 56.728 54.840 0.062 0.000 0.748 33 L CB -1.065 40.990 42.059 -0.007 0.000 0.905 33 L HN -0.100 nan 8.230 nan 0.000 0.439 34 D N -0.716 119.706 120.400 0.038 0.000 2.133 34 D HA -0.268 4.372 4.640 -0.000 0.000 0.195 34 D C 2.021 178.352 176.300 0.052 0.000 0.997 34 D CA 1.701 55.717 54.000 0.026 0.000 0.840 34 D CB -0.369 40.439 40.800 0.013 0.000 0.947 34 D HN 0.410 nan 8.370 nan 0.000 0.452 35 F N 1.183 121.115 119.950 -0.031 0.000 2.113 35 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 35 F C 2.282 178.095 175.800 0.021 0.000 1.103 35 F CA 1.868 59.861 58.000 -0.012 0.000 1.248 35 F CB -0.383 38.596 39.000 -0.035 0.000 0.999 35 F HN -0.026 nan 8.300 nan 0.000 0.475 36 G N -0.292 108.593 108.800 0.141 0.000 2.598 36 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 36 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 36 G C 1.726 176.566 174.900 -0.100 0.000 1.131 36 G CA 0.428 45.522 45.100 -0.009 0.000 0.785 36 G HN 0.335 nan 8.290 nan 0.000 0.539 37 R N -0.134 120.320 120.500 -0.077 0.000 2.064 37 R HA 0.048 4.388 4.340 -0.000 0.000 0.210 37 R C 1.841 178.087 176.300 -0.090 0.000 1.221 37 R CA 0.803 56.861 56.100 -0.069 0.000 1.055 37 R CB 0.032 30.310 30.300 -0.036 0.000 0.946 37 R HN 0.177 nan 8.270 nan 0.000 0.459 38 D N 0.299 120.646 120.400 -0.087 0.000 2.084 38 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 38 D C 1.394 177.619 176.300 -0.126 0.000 0.981 38 D CA 1.166 55.116 54.000 -0.082 0.000 0.841 38 D CB -0.713 40.055 40.800 -0.053 0.000 0.997 38 D HN 0.297 nan 8.370 nan 0.000 0.454 39 N N 0.375 118.955 118.700 -0.200 0.000 2.030 39 N HA -0.117 4.623 4.740 -0.000 0.000 0.194 39 N C 0.587 175.900 175.510 -0.329 0.000 1.074 39 N CA 2.178 55.060 53.050 -0.279 0.000 0.860 39 N CB 0.059 38.300 38.487 -0.410 0.000 1.055 39 N HN 0.121 nan 8.380 nan 0.000 0.429 40 A N -0.995 121.460 122.820 -0.608 0.000 2.969 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.252 40 A C 0.261 177.826 177.584 -0.031 0.000 1.377 40 A CA 0.746 52.599 52.037 -0.307 0.000 0.859 40 A CB -2.691 16.239 19.000 -0.117 0.000 1.077 40 A HN 0.540 nan 8.150 nan 0.000 0.671 41 C N 0.118 119.319 119.300 -0.164 0.000 2.246 41 C HA 0.575 5.035 4.460 -0.000 0.000 0.329 41 C C 1.589 176.557 174.990 -0.036 0.000 1.221 41 C CA 0.306 59.303 59.018 -0.035 0.000 1.697 41 C CB -0.112 27.629 27.740 0.000 0.000 2.312 41 C HN 0.709 nan 8.230 nan 0.000 0.509 42 E N 3.057 122.954 120.200 -0.505 0.000 2.153 42 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 42 E C 1.739 178.229 176.600 -0.184 0.000 0.988 42 E CA 1.401 57.269 56.400 -0.887 0.000 0.811 42 E CB 0.222 29.319 29.700 -1.005 0.000 0.746 42 E HN 0.777 nan 8.360 nan 0.000 0.466 43 K N -0.408 119.947 120.400 -0.075 0.000 2.002 43 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 43 K C 2.222 178.898 176.600 0.126 0.000 1.048 43 K CA 1.898 58.206 56.287 0.035 0.000 0.930 43 K CB -0.222 32.290 32.500 0.020 0.000 0.714 43 K HN 0.109 nan 8.250 nan 0.000 0.438 44 T N 0.564 115.211 114.554 0.155 0.000 2.720 44 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 44 T C 2.099 176.912 174.700 0.188 0.000 1.037 44 T CA 1.636 63.848 62.100 0.188 0.000 1.144 44 T CB -0.318 68.718 68.868 0.280 0.000 0.864 44 T HN 0.168 nan 8.240 nan 0.000 0.444 45 S N 0.130 116.006 115.700 0.293 0.000 2.356 45 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 45 S C 1.862 176.606 174.600 0.240 0.000 1.032 45 S CA 1.096 59.481 58.200 0.309 0.000 1.005 45 S CB -0.547 63.082 63.200 0.716 0.000 0.867 45 S HN 0.613 nan 8.310 nan 0.000 0.449 46 Y N 1.722 122.042 120.300 0.034 0.000 2.145 46 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 46 Y C 2.143 177.839 175.900 -0.340 0.000 1.145 46 Y CA 1.921 59.779 58.100 -0.404 0.000 1.148 46 Y CB -0.480 37.691 38.460 -0.481 0.000 0.981 46 Y HN 0.191 nan 8.280 nan 0.000 0.507 47 M N -0.500 118.955 119.600 -0.241 0.000 2.082 47 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 47 M C 2.212 178.373 176.300 -0.231 0.000 1.069 47 M CA 1.722 56.856 55.300 -0.277 0.000 1.102 47 M CB -1.813 30.768 32.600 -0.032 0.000 1.336 47 M HN 0.479 nan 8.290 nan 0.000 0.404 48 F N 1.137 120.950 119.950 -0.229 0.000 2.051 48 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 48 F C 2.143 177.826 175.800 -0.196 0.000 1.122 48 F CA 1.599 59.489 58.000 -0.185 0.000 1.201 48 F CB -0.448 38.459 39.000 -0.155 0.000 0.978 48 F HN 0.010 nan 8.300 nan 0.000 0.472 49 L N 0.774 121.965 121.223 -0.054 0.000 2.265 49 L HA -0.169 4.170 4.340 -0.000 0.000 0.215 49 L C 2.455 179.221 176.870 -0.173 0.000 1.117 49 L CA 1.410 56.192 54.840 -0.098 0.000 0.782 49 L CB -0.876 41.251 42.059 0.113 0.000 0.914 49 L HN 0.285 nan 8.230 nan 0.000 0.441 50 R N 0.580 120.834 120.500 -0.410 0.000 2.189 50 R HA -0.143 4.197 4.340 -0.000 0.000 0.218 50 R C 2.046 178.207 176.300 -0.233 0.000 1.074 50 R CA 1.090 56.956 56.100 -0.391 0.000 0.991 50 R CB -0.166 29.654 30.300 -0.800 0.000 0.883 50 R HN 0.294 nan 8.270 nan 0.000 0.457 51 K N 0.633 120.863 120.400 -0.282 0.000 2.172 51 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 51 K C 1.839 178.310 176.600 -0.214 0.000 1.040 51 K CA 0.594 56.747 56.287 -0.225 0.000 0.974 51 K CB 0.185 32.479 32.500 -0.345 0.000 0.857 51 K HN -0.021 nan 8.250 nan 0.000 0.464 52 E N 1.398 121.357 120.200 -0.402 0.000 2.085 52 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 52 E C 1.897 178.434 176.600 -0.105 0.000 0.994 52 E CA 1.434 57.604 56.400 -0.384 0.000 0.801 52 E CB -0.252 28.947 29.700 -0.835 0.000 0.743 52 E HN 0.327 nan 8.360 nan 0.000 0.453 53 L N 0.825 122.005 121.223 -0.072 0.000 1.976 53 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 53 L C -0.476 176.546 176.870 0.254 0.000 1.071 53 L CA 1.796 56.699 54.840 0.105 0.000 0.746 53 L CB -1.743 40.309 42.059 -0.012 0.000 0.890 53 L HN 0.247 nan 8.230 nan 0.000 0.432 54 P HA -0.129 nan 4.420 nan 0.000 0.219 54 P C 1.827 179.387 177.300 0.434 0.000 1.146 54 P CA 1.270 64.514 63.100 0.240 0.000 0.808 54 P CB 0.078 31.672 31.700 -0.177 0.000 0.779 55 V N 1.239 121.359 119.914 0.344 0.000 2.244 55 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 55 V C 2.886 179.132 176.094 0.253 0.000 1.042 55 V CA 1.898 64.400 62.300 0.336 0.000 1.006 55 V CB -1.068 30.849 31.823 0.158 0.000 0.641 55 V HN 0.055 nan 8.190 nan 0.000 0.446 56 R N -0.484 120.139 120.500 0.205 0.000 2.139 56 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 56 R C 2.269 178.644 176.300 0.124 0.000 1.145 56 R CA 1.379 57.589 56.100 0.183 0.000 0.976 56 R CB -0.466 29.974 30.300 0.234 0.000 0.866 56 R HN 0.427 nan 8.270 nan 0.000 0.449 57 L N -0.075 121.214 121.223 0.110 0.000 2.056 57 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 57 L C 2.569 179.422 176.870 -0.027 0.000 1.078 57 L CA 1.206 56.024 54.840 -0.036 0.000 0.749 57 L CB -0.411 41.659 42.059 0.018 0.000 0.901 57 L HN 0.246 nan 8.230 nan 0.000 0.433 58 A N -0.451 122.353 122.820 -0.027 0.000 1.968 58 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 58 A C 1.892 179.433 177.584 -0.071 0.000 1.169 58 A CA 1.390 53.323 52.037 -0.173 0.000 0.638 58 A CB -0.595 18.344 19.000 -0.102 0.000 0.812 58 A HN 0.498 nan 8.150 nan 0.000 0.446 59 N N -0.793 117.950 118.700 0.071 0.000 2.453 59 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 59 N C 1.135 176.712 175.510 0.111 0.000 1.041 59 N CA 1.452 54.588 53.050 0.143 0.000 0.900 59 N CB 0.041 38.671 38.487 0.239 0.000 0.961 59 N HN 0.453 nan 8.380 nan 0.000 0.443 60 T N 0.761 115.367 114.554 0.088 0.000 3.004 60 T HA 0.164 4.514 4.350 -0.000 0.000 0.243 60 T C 2.037 176.792 174.700 0.091 0.000 1.020 60 T CA 0.154 62.353 62.100 0.165 0.000 1.145 60 T CB 0.221 69.255 68.868 0.276 0.000 0.876 60 T HN 0.084 nan 8.240 nan 0.000 0.449 61 M N 0.863 120.488 119.600 0.041 0.000 2.202 61 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 61 M C 2.400 178.551 176.300 -0.247 0.000 1.063 61 M CA 1.343 56.598 55.300 -0.075 0.000 1.097 61 M CB -0.273 32.265 32.600 -0.103 0.000 1.382 61 M HN -0.006 nan 8.290 nan 0.000 0.413 62 R N 0.750 121.030 120.500 -0.366 0.000 2.115 62 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 62 R C 1.728 177.640 176.300 -0.647 0.000 1.111 62 R CA 1.415 57.117 56.100 -0.663 0.000 0.976 62 R CB -0.086 29.489 30.300 -1.209 0.000 0.870 62 R HN 0.449 nan 8.270 nan 0.000 0.445 63 E N -0.645 119.316 120.200 -0.398 0.000 2.060 63 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 63 E C 1.892 178.123 176.600 -0.614 0.000 0.974 63 E CA 1.222 57.391 56.400 -0.385 0.000 0.808 63 E CB -0.326 29.419 29.700 0.074 0.000 0.768 63 E HN 0.212 nan 8.360 nan 0.000 0.453 64 V N 2.660 122.329 119.914 -0.409 0.000 2.453 64 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 64 V C 1.858 177.594 176.094 -0.597 0.000 1.068 64 V CA 2.226 64.127 62.300 -0.664 0.000 1.070 64 V CB -0.598 30.982 31.823 -0.406 0.000 0.664 64 V HN 0.303 nan 8.190 nan 0.000 0.461 65 N N -0.328 118.096 118.700 -0.459 0.000 2.512 65 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 65 N C 1.039 176.331 175.510 -0.364 0.000 1.073 65 N CA 0.920 53.751 53.050 -0.366 0.000 0.911 65 N CB -0.028 38.280 38.487 -0.298 0.000 0.964 65 N HN 0.515 nan 8.380 nan 0.000 0.447 66 L N 1.162 122.090 121.223 -0.493 0.000 2.741 66 L HA 0.303 4.643 4.340 -0.000 0.000 0.237 66 L C -0.054 176.574 176.870 -0.403 0.000 1.178 66 L CA -0.109 54.462 54.840 -0.448 0.000 0.973 66 L CB -0.331 41.376 42.059 -0.587 0.000 1.255 66 L HN 0.031 nan 8.230 nan 0.000 0.498 67 L N 0.265 121.216 121.223 -0.452 0.000 2.466 67 L HA 0.326 4.666 4.340 -0.000 0.000 0.257 67 L C -1.717 174.972 176.870 -0.302 0.000 1.189 67 L CA -1.956 52.641 54.840 -0.404 0.000 0.813 67 L CB -0.367 41.348 42.059 -0.573 0.000 1.118 67 L HN -0.044 nan 8.230 nan 0.000 0.471 68 P HA 0.058 nan 4.420 nan 0.000 0.268 68 P C -0.012 177.135 177.300 -0.254 0.000 1.204 68 P CA -0.081 62.875 63.100 -0.240 0.000 0.768 68 P CB 0.450 32.002 31.700 -0.246 0.000 0.842 69 D N 1.717 122.002 120.400 -0.191 0.000 2.263 69 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 69 D C 1.099 177.261 176.300 -0.230 0.000 0.971 69 D CA 1.219 55.105 54.000 -0.189 0.000 0.867 69 D CB -0.291 40.431 40.800 -0.130 0.000 0.929 69 D HN 0.510 nan 8.370 nan 0.000 0.492 70 N N 0.059 118.591 118.700 -0.279 0.000 2.188 70 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 70 N C 1.755 177.070 175.510 -0.324 0.000 1.018 70 N CA 0.212 52.946 53.050 -0.527 0.000 0.858 70 N CB 0.085 38.062 38.487 -0.851 0.000 0.989 70 N HN 0.017 nan 8.380 nan 0.000 0.426 71 L N 1.270 122.319 121.223 -0.290 0.000 2.049 71 L HA 0.047 4.387 4.340 -0.000 0.000 0.203 71 L C 1.849 178.517 176.870 -0.337 0.000 1.074 71 L CA 1.227 55.806 54.840 -0.434 0.000 0.749 71 L CB -0.785 40.761 42.059 -0.854 0.000 0.907 71 L HN 0.181 nan 8.230 nan 0.000 0.439 72 L N -0.197 120.820 121.223 -0.343 0.000 2.189 72 L HA -0.312 4.028 4.340 -0.000 0.000 0.214 72 L C 2.063 178.791 176.870 -0.236 0.000 1.097 72 L CA 1.761 56.417 54.840 -0.307 0.000 0.764 72 L CB -0.381 41.507 42.059 -0.284 0.000 0.900 72 L HN 0.522 nan 8.230 nan 0.000 0.436 73 N N -1.081 117.498 118.700 -0.201 0.000 2.396 73 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 73 N C 0.081 175.522 175.510 -0.115 0.000 1.028 73 N CA -0.069 52.895 53.050 -0.144 0.000 0.893 73 N CB 0.244 38.656 38.487 -0.126 0.000 0.967 73 N HN 0.144 nan 8.380 nan 0.000 0.440 74 R N 1.314 121.742 120.500 -0.120 0.000 2.502 74 R HA -0.019 4.321 4.340 -0.000 0.000 0.292 74 R C -1.757 174.471 176.300 -0.121 0.000 0.998 74 R CA -0.900 55.149 56.100 -0.085 0.000 1.056 74 R CB -0.121 30.134 30.300 -0.075 0.000 0.939 74 R HN 0.173 nan 8.270 nan 0.000 0.411 75 P HA -0.148 nan 4.420 nan 0.000 0.217 75 P C 0.874 178.069 177.300 -0.175 0.000 1.148 75 P CA 1.320 64.347 63.100 -0.120 0.000 0.828 75 P CB 0.243 31.895 31.700 -0.080 0.000 0.783 76 S N -0.954 114.651 115.700 -0.159 0.000 2.382 76 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 76 S C 1.968 176.398 174.600 -0.283 0.000 1.027 76 S CA 1.260 59.344 58.200 -0.193 0.000 0.991 76 S CB -1.158 61.966 63.200 -0.128 0.000 0.823 76 S HN 0.015 nan 8.310 nan 0.000 0.469 77 V N 1.584 121.334 119.914 -0.273 0.000 2.346 77 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 77 V C 2.663 178.544 176.094 -0.355 0.000 1.037 77 V CA 1.767 63.868 62.300 -0.332 0.000 1.029 77 V CB -1.444 30.187 31.823 -0.321 0.000 0.663 77 V HN 0.571 nan 8.190 nan 0.000 0.454 78 G N -0.383 108.237 108.800 -0.300 0.000 2.470 78 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 78 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 78 G C 1.528 176.215 174.900 -0.355 0.000 1.121 78 G CA 0.782 45.713 45.100 -0.281 0.000 0.766 78 G HN 0.400 nan 8.290 nan 0.000 0.553 79 L N 0.355 121.301 121.223 -0.462 0.000 2.131 79 L HA 0.120 4.460 4.340 -0.000 0.000 0.206 79 L C 2.898 179.107 176.870 -1.102 0.000 1.087 79 L CA 0.981 55.370 54.840 -0.752 0.000 0.767 79 L CB -0.159 41.455 42.059 -0.742 0.000 0.917 79 L HN 0.082 nan 8.230 nan 0.000 0.441 80 V N -0.941 118.520 119.914 -0.754 0.000 2.323 80 V HA -0.280 3.840 4.120 -0.000 0.000 0.244 80 V C 2.447 178.309 176.094 -0.386 0.000 1.041 80 V CA 1.604 63.572 62.300 -0.553 0.000 1.025 80 V CB -0.561 30.984 31.823 -0.464 0.000 0.656 80 V HN 0.486 nan 8.190 nan 0.000 0.451 81 Q N 0.555 120.126 119.800 -0.380 0.000 2.112 81 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 81 Q C 2.499 178.449 176.000 -0.083 0.000 0.987 81 Q CA 2.283 57.945 55.803 -0.236 0.000 0.858 81 Q CB -0.329 28.263 28.738 -0.243 0.000 0.905 81 Q HN 0.822 nan 8.270 nan 0.000 0.420 82 S N -0.526 115.088 115.700 -0.142 0.000 2.382 82 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 82 S C 1.469 176.182 174.600 0.189 0.000 1.027 82 S CA 0.744 58.933 58.200 -0.019 0.000 0.991 82 S CB -0.507 62.640 63.200 -0.087 0.000 0.823 82 S HN 0.407 nan 8.310 nan 0.000 0.469 83 W N 0.894 122.230 121.300 0.058 0.000 2.388 83 W HA 0.144 4.804 4.660 -0.000 0.000 0.294 83 W C 2.196 178.840 176.519 0.209 0.000 1.212 83 W CA -0.208 57.203 57.345 0.110 0.000 1.271 83 W CB -1.460 28.035 29.460 0.058 0.000 1.126 83 W HN 0.302 nan 8.180 nan 0.000 0.535 84 Y N 0.121 120.518 120.300 0.163 0.000 2.145 84 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 84 Y C 2.618 178.614 175.900 0.159 0.000 1.145 84 Y CA 1.805 59.968 58.100 0.105 0.000 1.148 84 Y CB -1.490 36.958 38.460 -0.019 0.000 0.981 84 Y HN -0.136 nan 8.280 nan 0.000 0.507 85 M N 0.508 120.268 119.600 0.267 0.000 2.110 85 M HA -0.310 4.170 4.480 -0.000 0.000 0.257 85 M C 2.180 178.632 176.300 0.252 0.000 1.071 85 M CA 2.044 57.461 55.300 0.196 0.000 1.096 85 M CB -1.048 31.622 32.600 0.117 0.000 1.300 85 M HN 0.359 nan 8.290 nan 0.000 0.411 86 Q N -0.865 119.078 119.800 0.239 0.000 2.077 86 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 86 Q C 2.022 178.136 176.000 0.190 0.000 0.989 86 Q CA 2.666 58.593 55.803 0.206 0.000 0.853 86 Q CB -0.221 28.651 28.738 0.224 0.000 0.907 86 Q HN 0.677 nan 8.270 nan 0.000 0.418 87 S N 0.003 115.837 115.700 0.225 0.000 2.382 87 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 87 S C 1.386 176.067 174.600 0.136 0.000 1.027 87 S CA 1.079 59.368 58.200 0.149 0.000 0.991 87 S CB -0.445 62.834 63.200 0.131 0.000 0.823 87 S HN 0.435 nan 8.310 nan 0.000 0.469 88 F N 2.309 122.267 119.950 0.014 0.000 2.069 88 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 88 F C 1.773 177.550 175.800 -0.038 0.000 1.113 88 F CA 1.387 59.366 58.000 -0.036 0.000 1.214 88 F CB -0.485 38.491 39.000 -0.039 0.000 0.978 88 F HN 0.097 nan 8.300 nan 0.000 0.474 89 L N -0.088 121.156 121.223 0.035 0.000 2.291 89 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 89 L C 2.235 179.083 176.870 -0.037 0.000 1.120 89 L CA 1.085 55.888 54.840 -0.063 0.000 0.799 89 L CB -0.620 41.478 42.059 0.064 0.000 0.925 89 L HN 0.230 nan 8.230 nan 0.000 0.446 90 E N 0.079 120.292 120.200 0.022 0.000 2.112 90 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 90 E C 2.300 178.979 176.600 0.132 0.000 0.979 90 E CA 0.814 57.260 56.400 0.076 0.000 0.814 90 E CB -0.018 29.730 29.700 0.080 0.000 0.762 90 E HN 0.479 nan 8.360 nan 0.000 0.460 91 L N 0.644 121.882 121.223 0.025 0.000 2.023 91 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 91 L C 2.483 179.354 176.870 0.002 0.000 1.073 91 L CA 0.430 55.274 54.840 0.007 0.000 0.745 91 L CB -0.282 41.727 42.059 -0.084 0.000 0.900 91 L HN 0.133 nan 8.230 nan 0.000 0.435 92 L N 0.265 121.319 121.223 -0.281 0.000 2.450 92 L HA -0.198 4.142 4.340 -0.000 0.000 0.225 92 L C 1.856 178.660 176.870 -0.109 0.000 1.145 92 L CA 1.492 56.091 54.840 -0.403 0.000 0.801 92 L CB -0.598 40.987 42.059 -0.789 0.000 0.924 92 L HN 0.222 nan 8.230 nan 0.000 0.447 93 E N -1.588 118.641 120.200 0.049 0.000 2.296 93 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 93 E C -0.210 176.383 176.600 -0.012 0.000 1.143 93 E CA 0.022 56.438 56.400 0.026 0.000 1.145 93 E CB 0.074 29.773 29.700 -0.003 0.000 1.215 93 E HN 0.609 nan 8.360 nan 0.000 0.447 94 Y N -1.740 118.564 120.300 0.008 0.000 2.858 94 Y HA 0.098 4.648 4.550 -0.000 0.000 0.270 94 Y C 1.358 177.264 175.900 0.010 0.000 1.063 94 Y CA -0.524 57.617 58.100 0.067 0.000 1.263 94 Y CB 0.305 38.866 38.460 0.168 0.000 1.378 94 Y HN 0.097 nan 8.280 nan 0.000 0.578 95 E N 1.060 121.329 120.200 0.115 0.000 2.284 95 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 95 E C 0.794 177.424 176.600 0.051 0.000 1.008 95 E CA 1.875 58.314 56.400 0.065 0.000 0.829 95 E CB 0.154 29.902 29.700 0.081 0.000 0.744 95 E HN 0.429 nan 8.360 nan 0.000 0.491 96 N N -0.628 118.108 118.700 0.061 0.000 2.211 96 N HA 0.040 4.780 4.740 -0.000 0.000 0.216 96 N C -0.500 175.049 175.510 0.065 0.000 1.240 96 N CA -0.099 52.980 53.050 0.048 0.000 0.895 96 N CB 0.470 38.972 38.487 0.026 0.000 1.102 96 N HN -0.045 nan 8.380 nan 0.000 0.498 97 K N 1.694 122.147 120.400 0.088 0.000 2.489 97 K HA 0.073 4.393 4.320 -0.000 0.000 0.278 97 K C 0.350 177.042 176.600 0.154 0.000 1.000 97 K CA 0.334 56.669 56.287 0.080 0.000 1.012 97 K CB 0.679 33.203 32.500 0.039 0.000 0.903 97 K HN -0.087 nan 8.250 nan 0.000 0.485 98 S N 2.965 118.706 115.700 0.068 0.000 2.554 98 S HA 0.252 4.722 4.470 -0.000 0.000 0.278 98 S C -1.684 172.911 174.600 -0.009 0.000 1.242 98 S CA -1.722 56.520 58.200 0.069 0.000 1.051 98 S CB 0.842 64.059 63.200 0.029 0.000 0.986 98 S HN 0.434 nan 8.310 nan 0.000 0.502 99 P HA 0.067 nan 4.420 nan 0.000 0.252 99 P C 0.346 177.594 177.300 -0.087 0.000 1.265 99 P CA 0.216 63.245 63.100 -0.118 0.000 0.775 99 P CB 0.255 32.001 31.700 0.076 0.000 1.128 100 E N 1.040 121.208 120.200 -0.053 0.000 2.033 100 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 100 E C 0.564 177.133 176.600 -0.052 0.000 0.979 100 E CA 1.033 57.409 56.400 -0.040 0.000 0.802 100 E CB -0.693 28.994 29.700 -0.021 0.000 0.763 100 E HN 0.517 nan 8.360 nan 0.000 0.449 101 D N 2.074 122.440 120.400 -0.057 0.000 2.312 101 D HA 0.033 4.673 4.640 -0.000 0.000 0.252 101 D C -1.818 174.442 176.300 -0.066 0.000 1.150 101 D CA -1.899 52.071 54.000 -0.051 0.000 0.870 101 D CB 1.105 41.882 40.800 -0.039 0.000 1.153 101 D HN -0.044 nan 8.370 nan 0.000 0.457 102 P HA -0.188 nan 4.420 nan 0.000 0.236 102 P C 1.101 178.382 177.300 -0.031 0.000 1.172 102 P CA 0.817 63.888 63.100 -0.048 0.000 0.759 102 P CB 0.442 32.123 31.700 -0.031 0.000 0.843 103 Q N 0.379 120.161 119.800 -0.029 0.000 2.049 103 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 103 Q C 1.949 177.948 176.000 -0.002 0.000 0.971 103 Q CA 1.349 57.146 55.803 -0.010 0.000 0.833 103 Q CB -0.340 28.390 28.738 -0.014 0.000 0.896 103 Q HN 0.044 nan 8.270 nan 0.000 0.434 104 V N 1.456 121.346 119.914 -0.039 0.000 2.220 104 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 104 V C 2.519 178.596 176.094 -0.028 0.000 1.049 104 V CA 1.477 63.757 62.300 -0.033 0.000 1.003 104 V CB -0.789 30.941 31.823 -0.155 0.000 0.634 104 V HN 0.308 nan 8.190 nan 0.000 0.444 105 L N 0.506 121.627 121.223 -0.170 0.000 2.010 105 L HA -0.277 4.063 4.340 -0.000 0.000 0.219 105 L C 2.250 179.168 176.870 0.080 0.000 1.077 105 L CA 2.480 57.246 54.840 -0.124 0.000 0.773 105 L CB -1.204 40.774 42.059 -0.135 0.000 0.892 105 L HN 0.458 nan 8.230 nan 0.000 0.436 106 D N -1.361 119.074 120.400 0.058 0.000 2.264 106 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 106 D C 1.902 178.272 176.300 0.117 0.000 0.966 106 D CA 0.897 54.949 54.000 0.086 0.000 0.864 106 D CB -0.050 40.781 40.800 0.050 0.000 0.933 106 D HN 0.434 nan 8.370 nan 0.000 0.499 107 N N -1.256 117.533 118.700 0.148 0.000 2.415 107 N HA -0.063 4.677 4.740 -0.000 0.000 0.176 107 N C 1.244 176.915 175.510 0.268 0.000 1.042 107 N CA -0.106 53.057 53.050 0.188 0.000 0.902 107 N CB 0.130 38.731 38.487 0.190 0.000 0.986 107 N HN 0.111 nan 8.380 nan 0.000 0.447 108 F N 2.384 122.387 119.950 0.088 0.000 2.075 108 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 108 F C 2.180 177.979 175.800 -0.001 0.000 1.113 108 F CA 0.859 58.821 58.000 -0.063 0.000 1.218 108 F CB -0.699 38.256 39.000 -0.075 0.000 0.984 108 F HN -0.095 nan 8.300 nan 0.000 0.472 109 L N 0.863 122.164 121.223 0.129 0.000 2.034 109 L HA -0.310 4.030 4.340 -0.000 0.000 0.217 109 L C 2.313 179.157 176.870 -0.042 0.000 1.077 109 L CA 2.070 56.942 54.840 0.054 0.000 0.769 109 L CB -1.034 41.116 42.059 0.151 0.000 0.890 109 L HN 0.226 nan 8.230 nan 0.000 0.435 110 Q N -0.747 119.056 119.800 0.005 0.000 2.124 110 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 110 Q C 2.378 178.351 176.000 -0.044 0.000 0.977 110 Q CA 1.768 57.570 55.803 -0.002 0.000 0.850 110 Q CB -0.978 27.783 28.738 0.037 0.000 0.901 110 Q HN 0.527 nan 8.270 nan 0.000 0.429 111 V N 1.283 121.149 119.914 -0.079 0.000 2.261 111 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 111 V C 2.436 178.409 176.094 -0.203 0.000 1.047 111 V CA 1.481 63.712 62.300 -0.115 0.000 1.015 111 V CB -0.770 30.963 31.823 -0.150 0.000 0.642 111 V HN 0.275 nan 8.190 nan 0.000 0.446 112 L N -0.820 120.187 121.223 -0.359 0.000 2.043 112 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 112 L C 2.480 179.239 176.870 -0.184 0.000 1.075 112 L CA 1.528 56.159 54.840 -0.349 0.000 0.752 112 L CB -0.725 41.066 42.059 -0.446 0.000 0.891 112 L HN 0.276 nan 8.230 nan 0.000 0.432 113 I N 0.149 120.645 120.570 -0.124 0.000 2.179 113 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 113 I C 2.631 178.710 176.117 -0.063 0.000 1.088 113 I CA 1.473 62.733 61.300 -0.068 0.000 1.357 113 I CB -0.504 37.474 38.000 -0.037 0.000 1.051 113 I HN 0.156 nan 8.210 nan 0.000 0.409 114 K N 0.411 120.774 120.400 -0.063 0.000 2.001 114 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 114 K C 2.121 178.684 176.600 -0.061 0.000 1.050 114 K CA 2.606 58.864 56.287 -0.049 0.000 0.934 114 K CB -0.289 32.191 32.500 -0.033 0.000 0.718 114 K HN 0.309 nan 8.250 nan 0.000 0.443 115 V N -0.876 118.984 119.914 -0.089 0.000 2.626 115 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 115 V C 2.332 178.337 176.094 -0.147 0.000 1.067 115 V CA 1.566 63.784 62.300 -0.136 0.000 1.081 115 V CB -0.687 31.017 31.823 -0.198 0.000 0.686 115 V HN 0.315 nan 8.190 nan 0.000 0.468 116 R N 0.703 121.153 120.500 -0.084 0.000 2.081 116 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 116 R C 2.251 178.556 176.300 0.010 0.000 1.131 116 R CA 1.923 58.010 56.100 -0.021 0.000 0.960 116 R CB -0.397 29.885 30.300 -0.030 0.000 0.856 116 R HN 0.673 nan 8.270 nan 0.000 0.436 117 N N 0.487 119.175 118.700 -0.019 0.000 2.135 117 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 117 N C 1.903 177.377 175.510 -0.060 0.000 1.027 117 N CA 0.835 53.868 53.050 -0.028 0.000 0.849 117 N CB -0.342 38.123 38.487 -0.038 0.000 1.002 117 N HN 0.264 nan 8.380 nan 0.000 0.425 118 R N 0.858 121.314 120.500 -0.073 0.000 2.103 118 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 118 R C 1.665 177.879 176.300 -0.144 0.000 1.142 118 R CA 1.559 57.563 56.100 -0.159 0.000 0.960 118 R CB -0.293 29.974 30.300 -0.056 0.000 0.858 118 R HN 0.486 nan 8.270 nan 0.000 0.439 119 H N -0.734 118.258 119.070 -0.129 0.000 2.512 119 H HA -0.009 4.547 4.556 -0.000 0.000 0.279 119 H C 1.760 177.094 175.328 0.009 0.000 0.999 119 H CA 0.219 56.259 56.048 -0.014 0.000 1.283 119 H CB 0.033 29.808 29.762 0.023 0.000 1.421 119 H HN 0.368 nan 8.280 nan 0.000 0.554 120 N N 2.081 120.837 118.700 0.094 0.000 2.111 120 N HA -0.176 4.563 4.740 -0.000 0.000 0.197 120 N C 0.587 176.142 175.510 0.074 0.000 1.011 120 N CA 1.966 55.057 53.050 0.068 0.000 0.880 120 N CB -0.184 38.317 38.487 0.024 0.000 1.031 120 N HN 0.522 nan 8.380 nan 0.000 0.444 121 D N -0.467 119.958 120.400 0.042 0.000 2.738 121 D HA 0.083 4.723 4.640 -0.000 0.000 0.246 121 D C 1.307 177.752 176.300 0.242 0.000 1.270 121 D CA -0.282 53.782 54.000 0.108 0.000 0.833 121 D CB -0.023 40.821 40.800 0.073 0.000 1.040 121 D HN -0.001 nan 8.370 nan 0.000 0.487 122 V N -0.118 119.952 119.914 0.260 0.000 2.488 122 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 122 V C 2.460 178.748 176.094 0.323 0.000 1.046 122 V CA 0.938 63.458 62.300 0.366 0.000 1.053 122 V CB 0.127 32.155 31.823 0.341 0.000 0.679 122 V HN 0.200 nan 8.190 nan 0.000 0.458 123 V N 0.404 120.492 119.914 0.290 0.000 2.261 123 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 123 V C 0.173 176.411 176.094 0.240 0.000 1.047 123 V CA 2.388 64.892 62.300 0.340 0.000 1.015 123 V CB -2.024 29.928 31.823 0.215 0.000 0.642 123 V HN 0.493 nan 8.190 nan 0.000 0.446 124 P HA -0.173 nan 4.420 nan 0.000 0.214 124 P C 1.876 179.251 177.300 0.125 0.000 1.169 124 P CA 2.296 65.477 63.100 0.135 0.000 0.908 124 P CB -0.329 31.447 31.700 0.126 0.000 0.791 125 T N -0.807 113.834 114.554 0.145 0.000 2.684 125 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 125 T C 1.739 176.447 174.700 0.013 0.000 1.036 125 T CA 1.872 64.021 62.100 0.081 0.000 1.148 125 T CB -0.821 68.096 68.868 0.083 0.000 0.863 125 T HN 0.042 nan 8.240 nan 0.000 0.436 126 M N 2.371 121.987 119.600 0.026 0.000 2.115 126 M HA -0.025 4.455 4.480 -0.000 0.000 0.258 126 M C 2.458 178.740 176.300 -0.029 0.000 1.071 126 M CA 1.959 57.212 55.300 -0.078 0.000 1.100 126 M CB -1.137 31.401 32.600 -0.103 0.000 1.292 126 M HN 0.211 nan 8.290 nan 0.000 0.415 127 A N -0.663 122.200 122.820 0.073 0.000 1.997 127 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 127 A C 2.046 179.653 177.584 0.038 0.000 1.172 127 A CA 2.329 54.410 52.037 0.072 0.000 0.645 127 A CB -1.091 17.973 19.000 0.107 0.000 0.813 127 A HN 0.783 nan 8.150 nan 0.000 0.454 128 Q N -0.106 119.712 119.800 0.029 0.000 2.079 128 Q HA 0.029 4.368 4.340 -0.000 0.000 0.200 128 Q C 1.910 177.909 176.000 -0.002 0.000 0.974 128 Q CA 2.340 58.153 55.803 0.018 0.000 0.840 128 Q CB -1.167 27.581 28.738 0.018 0.000 0.898 128 Q HN 0.394 nan 8.270 nan 0.000 0.430 129 G N 0.348 109.124 108.800 -0.039 0.000 2.422 129 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 129 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 129 G C 1.451 176.331 174.900 -0.033 0.000 1.146 129 G CA 1.429 46.491 45.100 -0.064 0.000 0.769 129 G HN 0.445 nan 8.290 nan 0.000 0.547 130 V N -0.635 119.259 119.914 -0.035 0.000 2.407 130 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 130 V C 2.653 178.806 176.094 0.098 0.000 1.041 130 V CA 1.120 63.420 62.300 -0.000 0.000 1.040 130 V CB -0.646 31.161 31.823 -0.027 0.000 0.671 130 V HN 0.337 nan 8.190 nan 0.000 0.455 131 I N 0.987 121.595 120.570 0.064 0.000 2.163 131 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 131 I C 2.851 179.004 176.117 0.061 0.000 1.085 131 I CA 2.462 63.796 61.300 0.057 0.000 1.347 131 I CB -0.552 37.470 38.000 0.038 0.000 1.044 131 I HN 0.446 nan 8.210 nan 0.000 0.408 132 E N 0.294 120.533 120.200 0.064 0.000 2.331 132 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 132 E C 1.986 178.665 176.600 0.131 0.000 1.008 132 E CA 1.160 57.600 56.400 0.067 0.000 0.843 132 E CB 0.009 29.741 29.700 0.052 0.000 0.761 132 E HN 0.635 nan 8.360 nan 0.000 0.507 133 Y N 0.629 120.943 120.300 0.024 0.000 2.343 133 Y HA 0.068 4.618 4.550 -0.000 0.000 0.294 133 Y C 2.141 178.094 175.900 0.089 0.000 1.122 133 Y CA 1.256 59.401 58.100 0.075 0.000 1.173 133 Y CB -0.128 38.300 38.460 -0.052 0.000 1.077 133 Y HN -0.179 nan 8.280 nan 0.000 0.542 134 K N 1.191 121.655 120.400 0.106 0.000 1.987 134 K HA -0.263 4.057 4.320 -0.000 0.000 0.216 134 K C 1.593 178.072 176.600 -0.202 0.000 1.051 134 K CA 2.349 58.601 56.287 -0.058 0.000 0.942 134 K CB -0.500 31.991 32.500 -0.015 0.000 0.722 134 K HN 0.651 nan 8.250 nan 0.000 0.444 135 E N -0.145 119.971 120.200 -0.141 0.000 2.438 135 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 135 E C 1.200 177.708 176.600 -0.152 0.000 1.110 135 E CA 0.564 56.874 56.400 -0.150 0.000 0.893 135 E CB 0.296 29.937 29.700 -0.099 0.000 0.990 135 E HN 0.252 nan 8.360 nan 0.000 0.490 136 K N -0.902 119.395 120.400 -0.172 0.000 2.502 136 K HA 0.201 4.521 4.320 -0.000 0.000 0.211 136 K C 0.342 176.604 176.600 -0.563 0.000 1.259 136 K CA 0.037 56.162 56.287 -0.270 0.000 0.983 136 K CB 0.531 32.979 32.500 -0.088 0.000 1.054 136 K HN 0.066 nan 8.250 nan 0.000 0.572 137 F N -0.942 118.760 119.950 -0.413 0.000 2.334 137 F HA 0.414 4.941 4.527 -0.000 0.000 0.269 137 F C 0.592 176.201 175.800 -0.318 0.000 0.879 137 F CA 0.166 57.916 58.000 -0.417 0.000 1.102 137 F CB 1.821 40.423 39.000 -0.663 0.000 1.032 137 F HN -0.023 nan 8.300 nan 0.000 0.782 138 G N -0.933 107.758 108.800 -0.181 0.000 2.473 138 G HA2 0.288 4.248 3.960 -0.000 0.000 0.298 138 G HA3 0.288 4.248 3.960 -0.000 0.000 0.298 138 G C -1.155 173.751 174.900 0.010 0.000 1.575 138 G CA -0.601 44.474 45.100 -0.042 0.000 0.846 138 G HN -0.103 nan 8.290 nan 0.000 0.585 139 F N 1.247 121.210 119.950 0.021 0.000 2.780 139 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 139 F C 1.870 177.706 175.800 0.059 0.000 1.146 139 F CA 0.066 58.091 58.000 0.041 0.000 1.428 139 F CB 0.083 39.101 39.000 0.031 0.000 1.115 139 F HN 0.600 nan 8.300 nan 0.000 0.583 140 D N 1.291 121.849 120.400 0.264 0.000 2.341 140 D HA -0.115 4.525 4.640 -0.000 0.000 0.233 140 D C -1.675 174.749 176.300 0.206 0.000 1.270 140 D CA -0.658 53.474 54.000 0.221 0.000 0.883 140 D CB 0.041 40.985 40.800 0.241 0.000 1.207 140 D HN 0.091 nan 8.370 nan 0.000 0.471 141 P HA -0.075 nan 4.420 nan 0.000 0.209 141 P C 2.067 179.495 177.300 0.214 0.000 1.201 141 P CA 0.910 64.132 63.100 0.203 0.000 0.911 141 P CB -0.378 31.431 31.700 0.181 0.000 0.758 142 F N 0.248 120.224 119.950 0.044 0.000 2.120 142 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 142 F C 2.281 178.098 175.800 0.027 0.000 1.095 142 F CA 1.168 59.179 58.000 0.019 0.000 1.249 142 F CB -1.719 37.278 39.000 -0.006 0.000 0.995 142 F HN -0.271 nan 8.300 nan 0.000 0.480 143 I N 0.538 120.569 120.570 -0.898 0.000 2.208 143 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 143 I C 2.916 178.898 176.117 -0.226 0.000 1.097 143 I CA 1.778 62.658 61.300 -0.699 0.000 1.363 143 I CB -0.674 37.035 38.000 -0.486 0.000 1.051 143 I HN 0.448 nan 8.210 nan 0.000 0.413 144 S N 0.274 115.935 115.700 -0.065 0.000 2.368 144 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 144 S C 2.156 176.794 174.600 0.064 0.000 1.029 144 S CA 2.135 60.363 58.200 0.046 0.000 0.988 144 S CB -0.502 62.768 63.200 0.116 0.000 0.838 144 S HN 0.636 nan 8.310 nan 0.000 0.462 145 T N -0.355 114.236 114.554 0.061 0.000 2.977 145 T HA -0.006 4.344 4.350 -0.000 0.000 0.271 145 T C 1.564 176.309 174.700 0.075 0.000 1.105 145 T CA 1.351 63.503 62.100 0.086 0.000 1.116 145 T CB -0.590 68.328 68.868 0.083 0.000 0.878 145 T HN 0.316 nan 8.240 nan 0.000 0.509 146 N N 1.647 120.349 118.700 0.004 0.000 2.092 146 N HA 0.158 4.898 4.740 -0.000 0.000 0.189 146 N C 1.828 177.392 175.510 0.090 0.000 1.040 146 N CA 1.261 54.295 53.050 -0.027 0.000 0.845 146 N CB -0.522 37.886 38.487 -0.132 0.000 1.017 146 N HN 0.407 nan 8.380 nan 0.000 0.426 147 I N 0.787 121.394 120.570 0.061 0.000 2.248 147 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 147 I C 2.396 178.636 176.117 0.205 0.000 1.107 147 I CA 1.163 62.533 61.300 0.117 0.000 1.373 147 I CB -0.241 37.771 38.000 0.021 0.000 1.055 147 I HN 0.195 nan 8.210 nan 0.000 0.418 148 Q N 0.581 120.523 119.800 0.238 0.000 2.084 148 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 148 Q C 2.165 178.350 176.000 0.307 0.000 0.978 148 Q CA 1.961 57.971 55.803 0.346 0.000 0.844 148 Q CB -0.591 28.318 28.738 0.284 0.000 0.898 148 Q HN 0.581 nan 8.270 nan 0.000 0.426 149 Y N -0.129 120.240 120.300 0.115 0.000 2.145 149 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 149 Y C 1.870 177.815 175.900 0.074 0.000 1.145 149 Y CA 1.976 60.111 58.100 0.060 0.000 1.148 149 Y CB -0.658 37.790 38.460 -0.021 0.000 0.981 149 Y HN 0.313 nan 8.280 nan 0.000 0.507 150 F N 0.308 120.269 119.950 0.018 0.000 2.102 150 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 150 F C 1.834 177.578 175.800 -0.095 0.000 1.105 150 F CA 1.772 59.764 58.000 -0.012 0.000 1.239 150 F CB -0.788 38.281 39.000 0.115 0.000 0.991 150 F HN 0.075 nan 8.300 nan 0.000 0.474 151 L N -0.066 120.899 121.223 -0.431 0.000 2.093 151 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 151 L C 2.235 178.942 176.870 -0.271 0.000 1.085 151 L CA 1.327 55.785 54.840 -0.635 0.000 0.755 151 L CB -0.897 40.742 42.059 -0.700 0.000 0.904 151 L HN 0.057 nan 8.230 nan 0.000 0.435 152 D N 0.246 120.646 120.400 -0.001 0.000 2.133 152 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 152 D C 2.361 178.601 176.300 -0.100 0.000 0.997 152 D CA 1.325 55.365 54.000 0.067 0.000 0.840 152 D CB -0.028 40.806 40.800 0.057 0.000 0.947 152 D HN 0.300 nan 8.370 nan 0.000 0.452 153 R N -0.593 119.768 120.500 -0.231 0.000 2.062 153 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 153 R C 2.287 178.442 176.300 -0.242 0.000 1.128 153 R CA 0.546 56.513 56.100 -0.222 0.000 0.960 153 R CB -0.567 29.588 30.300 -0.241 0.000 0.855 153 R HN 0.134 nan 8.270 nan 0.000 0.432 154 F N 1.017 120.594 119.950 -0.621 0.000 2.043 154 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 154 F C 1.772 177.279 175.800 -0.488 0.000 1.121 154 F CA 1.502 59.078 58.000 -0.707 0.000 1.199 154 F CB -0.430 37.761 39.000 -1.349 0.000 0.968 154 F HN -0.078 nan 8.300 nan 0.000 0.478 155 Y N 0.295 120.342 120.300 -0.421 0.000 2.200 155 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 155 Y C 2.778 178.405 175.900 -0.454 0.000 1.137 155 Y CA 1.673 59.491 58.100 -0.470 0.000 1.163 155 Y CB -1.562 36.715 38.460 -0.304 0.000 0.988 155 Y HN 0.019 nan 8.280 nan 0.000 0.518 156 T N 0.013 114.440 114.554 -0.211 0.000 2.759 156 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 156 T C 1.780 176.314 174.700 -0.277 0.000 1.042 156 T CA 1.787 63.728 62.100 -0.264 0.000 1.140 156 T CB -0.468 68.315 68.868 -0.142 0.000 0.864 156 T HN 0.380 nan 8.240 nan 0.000 0.455 157 N N 0.532 119.096 118.700 -0.228 0.000 2.135 157 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 157 N C 2.104 177.513 175.510 -0.169 0.000 1.027 157 N CA 0.730 53.690 53.050 -0.150 0.000 0.849 157 N CB 0.033 38.445 38.487 -0.124 0.000 1.002 157 N HN 0.026 nan 8.380 nan 0.000 0.425 158 R N 0.547 120.857 120.500 -0.317 0.000 2.096 158 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 158 R C 2.129 178.343 176.300 -0.144 0.000 1.139 158 R CA 1.117 57.068 56.100 -0.247 0.000 0.952 158 R CB -0.870 29.214 30.300 -0.360 0.000 0.854 158 R HN 0.446 nan 8.270 nan 0.000 0.436 159 I N 0.794 121.183 120.570 -0.302 0.000 2.208 159 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 159 I C 2.490 178.390 176.117 -0.362 0.000 1.097 159 I CA 1.748 62.797 61.300 -0.417 0.000 1.363 159 I CB -0.417 37.105 38.000 -0.797 0.000 1.051 159 I HN 0.211 nan 8.210 nan 0.000 0.413 160 S N 0.668 116.180 115.700 -0.313 0.000 2.387 160 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 160 S C 2.041 176.721 174.600 0.133 0.000 1.026 160 S CA 0.529 58.717 58.200 -0.020 0.000 0.972 160 S CB -0.907 62.388 63.200 0.157 0.000 0.814 160 S HN 0.394 nan 8.310 nan 0.000 0.477 161 F N 2.870 122.796 119.950 -0.041 0.000 2.095 161 F HA 0.026 4.552 4.527 -0.000 0.000 0.298 161 F C 2.758 178.550 175.800 -0.014 0.000 1.104 161 F CA 1.770 59.753 58.000 -0.027 0.000 1.232 161 F CB -0.335 38.616 39.000 -0.081 0.000 0.987 161 F HN 0.145 nan 8.300 nan 0.000 0.475 162 R N -0.431 120.135 120.500 0.110 0.000 2.115 162 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 162 R C 2.168 178.476 176.300 0.013 0.000 1.111 162 R CA 1.429 57.553 56.100 0.040 0.000 0.976 162 R CB -0.308 30.048 30.300 0.092 0.000 0.870 162 R HN 0.355 nan 8.270 nan 0.000 0.445 163 M N 0.626 120.257 119.600 0.053 0.000 2.086 163 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 163 M C 1.657 177.958 176.300 0.001 0.000 1.067 163 M CA 1.718 57.050 55.300 0.052 0.000 1.116 163 M CB -0.248 32.453 32.600 0.168 0.000 1.348 163 M HN 0.216 nan 8.290 nan 0.000 0.407 164 L N -0.667 120.591 121.223 0.058 0.000 2.017 164 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 164 L C 2.460 179.346 176.870 0.025 0.000 1.073 164 L CA 1.365 56.276 54.840 0.118 0.000 0.745 164 L CB -0.689 41.420 42.059 0.083 0.000 0.894 164 L HN 0.349 nan 8.230 nan 0.000 0.432 165 I N -0.240 120.249 120.570 -0.135 0.000 2.252 165 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 165 I C 2.103 178.219 176.117 -0.002 0.000 1.102 165 I CA 1.069 62.295 61.300 -0.123 0.000 1.385 165 I CB -0.375 37.467 38.000 -0.263 0.000 1.064 165 I HN 0.309 nan 8.210 nan 0.000 0.414 166 N N 0.455 119.149 118.700 -0.009 0.000 2.104 166 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 166 N C 1.865 177.383 175.510 0.014 0.000 1.024 166 N CA 1.115 54.169 53.050 0.008 0.000 0.853 166 N CB -0.177 38.315 38.487 0.009 0.000 1.008 166 N HN 0.293 nan 8.380 nan 0.000 0.424 167 Q N -0.149 119.666 119.800 0.025 0.000 1.993 167 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 167 Q C 1.964 177.998 176.000 0.057 0.000 0.984 167 Q CA 1.459 57.284 55.803 0.037 0.000 0.837 167 Q CB -0.922 27.881 28.738 0.110 0.000 0.902 167 Q HN 0.580 nan 8.270 nan 0.000 0.423 168 H N 0.543 119.663 119.070 0.085 0.000 2.319 168 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 168 H C 2.147 177.557 175.328 0.138 0.000 1.097 168 H CA 2.902 59.074 56.048 0.206 0.000 1.285 168 H CB -0.045 29.886 29.762 0.281 0.000 1.368 168 H HN 0.439 nan 8.280 nan 0.000 0.495 169 T N -1.671 112.970 114.554 0.146 0.000 2.857 169 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 169 T C 2.229 176.918 174.700 -0.019 0.000 1.048 169 T CA 1.272 63.412 62.100 0.068 0.000 1.139 169 T CB -0.518 68.379 68.868 0.049 0.000 0.874 169 T HN 0.305 nan 8.240 nan 0.000 0.455 170 L N 0.117 121.312 121.223 -0.047 0.000 2.093 170 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 170 L C 2.727 179.493 176.870 -0.174 0.000 1.085 170 L CA 1.011 55.806 54.840 -0.075 0.000 0.755 170 L CB -0.504 41.526 42.059 -0.048 0.000 0.904 170 L HN 0.270 nan 8.230 nan 0.000 0.435 171 L N -1.696 119.316 121.223 -0.352 0.000 2.179 171 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 171 L C 1.391 177.744 176.870 -0.862 0.000 1.096 171 L CA 1.006 55.409 54.840 -0.728 0.000 0.779 171 L CB -0.014 41.331 42.059 -1.191 0.000 0.922 171 L HN 0.198 nan 8.230 nan 0.000 0.443 172 F N -2.088 117.805 119.950 -0.096 0.000 2.798 172 F HA 0.307 4.834 4.527 0.000 0.000 0.328 172 F C 1.883 177.650 175.800 -0.054 0.000 1.098 172 F CA -0.236 57.702 58.000 -0.103 0.000 1.172 172 F CB -0.406 38.465 39.000 -0.215 0.000 1.072 172 F HN -0.176 nan 8.300 nan 0.000 0.555 173 G N -0.205 108.642 108.800 0.079 0.000 2.920 173 G HA2 0.229 4.189 3.960 -0.000 0.000 0.208 173 G HA3 0.229 4.189 3.960 -0.000 0.000 0.208 173 G C 1.646 176.570 174.900 0.040 0.000 1.159 173 G CA 0.263 45.401 45.100 0.064 0.000 0.784 173 G HN 0.500 nan 8.290 nan 0.000 0.535 174 G N 0.763 109.582 108.800 0.032 0.000 2.468 174 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.311 174 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.311 174 G C 0.226 175.129 174.900 0.007 0.000 0.942 174 G CA 0.708 45.819 45.100 0.018 0.000 0.893 174 G HN 0.554 nan 8.290 nan 0.000 0.513 175 D N 0.243 120.643 120.400 0.000 0.000 2.503 175 D HA 0.219 4.859 4.640 -0.000 0.000 0.280 175 D C 2.220 178.514 176.300 -0.010 0.000 1.405 175 D CA 1.158 55.156 54.000 -0.004 0.000 1.049 175 D CB 0.086 40.882 40.800 -0.007 0.000 1.127 175 D HN 0.447 nan 8.370 nan 0.000 0.551 176 T N 1.218 115.768 114.554 -0.007 0.000 2.731 176 T HA -0.367 3.983 4.350 -0.000 0.000 0.259 176 T C 0.947 175.636 174.700 -0.018 0.000 1.054 176 T CA 1.601 63.695 62.100 -0.010 0.000 1.158 176 T CB -0.380 68.483 68.868 -0.008 0.000 0.847 176 T HN 0.540 nan 8.240 nan 0.000 0.470 177 N N 2.070 120.756 118.700 -0.023 0.000 2.776 177 N HA 0.378 5.118 4.740 -0.000 0.000 0.245 177 N C -3.081 172.404 175.510 -0.042 0.000 1.121 177 N CA -1.751 51.279 53.050 -0.033 0.000 0.852 177 N CB 1.018 39.484 38.487 -0.035 0.000 1.142 177 N HN 0.201 nan 8.380 nan 0.000 0.514 178 P HA -0.035 nan 4.420 nan 0.000 0.261 178 P C 1.089 178.342 177.300 -0.079 0.000 1.203 178 P CA -0.197 62.876 63.100 -0.045 0.000 0.767 178 P CB 1.181 32.861 31.700 -0.033 0.000 0.785 179 V N 2.925 122.783 119.914 -0.094 0.000 2.324 179 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 179 V C 0.971 176.852 176.094 -0.355 0.000 1.060 179 V CA 1.728 63.912 62.300 -0.193 0.000 1.042 179 V CB -0.849 30.878 31.823 -0.160 0.000 0.650 179 V HN 0.619 nan 8.190 nan 0.000 0.450 180 H N -0.758 118.211 119.070 -0.169 0.000 2.725 180 H HA 0.273 4.829 4.556 -0.000 0.000 0.283 180 H C -1.828 173.371 175.328 -0.215 0.000 1.110 180 H CA -1.719 54.148 56.048 -0.302 0.000 1.289 180 H CB 1.485 30.905 29.762 -0.570 0.000 1.400 180 H HN 0.271 nan 8.280 nan 0.000 0.493 181 P HA -0.001 nan 4.420 nan 0.000 0.237 181 P C 1.054 178.352 177.300 -0.003 0.000 1.178 181 P CA 0.609 63.688 63.100 -0.034 0.000 0.766 181 P CB 0.671 32.344 31.700 -0.044 0.000 0.876 182 K N -2.568 117.841 120.400 0.015 0.000 2.365 182 K HA 0.131 4.451 4.320 -0.000 0.000 0.195 182 K C 0.764 177.458 176.600 0.157 0.000 1.079 182 K CA 0.254 56.584 56.287 0.072 0.000 0.979 182 K CB -0.428 32.123 32.500 0.084 0.000 0.929 182 K HN 0.152 nan 8.250 nan 0.000 0.523 183 H N 0.138 119.204 119.070 -0.005 0.000 2.711 183 H HA 0.073 4.629 4.556 -0.000 0.000 0.381 183 H C 0.066 175.369 175.328 -0.043 0.000 1.535 183 H CA 0.078 56.100 56.048 -0.043 0.000 1.470 183 H CB 0.359 30.079 29.762 -0.070 0.000 1.551 183 H HN -0.129 nan 8.280 nan 0.000 0.613 184 I N 1.493 122.100 120.570 0.062 0.000 2.698 184 I HA 0.224 4.394 4.170 -0.000 0.000 0.276 184 I C 1.258 177.364 176.117 -0.018 0.000 1.166 184 I CA 0.501 61.802 61.300 0.002 0.000 1.101 184 I CB -0.050 37.938 38.000 -0.019 0.000 1.305 184 I HN 0.861 nan 8.210 nan 0.000 0.526 185 G N 5.102 113.898 108.800 -0.007 0.000 2.536 185 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.277 185 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.277 185 G C 0.507 175.406 174.900 -0.001 0.000 1.155 185 G CA 0.431 45.516 45.100 -0.026 0.000 0.960 185 G HN 0.644 nan 8.290 nan 0.000 0.544 186 S N -0.033 115.621 115.700 -0.076 0.000 2.575 186 S HA 0.622 5.092 4.470 -0.000 0.000 0.237 186 S C 0.555 174.990 174.600 -0.275 0.000 0.975 186 S CA 0.134 58.272 58.200 -0.102 0.000 0.960 186 S CB 0.157 63.291 63.200 -0.110 0.000 0.822 186 S HN 0.665 nan 8.310 nan 0.000 0.472 187 I N 2.600 122.991 120.570 -0.298 0.000 2.321 187 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 187 I C -0.662 175.151 176.117 -0.506 0.000 0.998 187 I CA -0.576 60.499 61.300 -0.375 0.000 1.227 187 I CB 1.269 39.114 38.000 -0.258 0.000 1.368 187 I HN 0.042 nan 8.210 nan 0.000 0.466 188 D N 9.700 129.734 120.400 -0.610 0.000 2.347 188 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 188 D C -1.488 174.677 176.300 -0.224 0.000 1.149 188 D CA -2.373 51.293 54.000 -0.558 0.000 0.850 188 D CB 1.581 42.081 40.800 -0.500 0.000 1.061 188 D HN 0.235 nan 8.370 nan 0.000 0.487 189 P HA -0.074 nan 4.420 nan 0.000 0.222 189 P C 0.526 177.799 177.300 -0.046 0.000 1.147 189 P CA 0.757 63.811 63.100 -0.076 0.000 0.790 189 P CB 0.397 32.069 31.700 -0.047 0.000 0.780 190 T N -0.530 114.004 114.554 -0.033 0.000 3.585 190 T HA 0.231 4.581 4.350 -0.000 0.000 0.252 190 T C -0.703 173.996 174.700 -0.002 0.000 1.382 190 T CA -0.555 61.539 62.100 -0.011 0.000 1.584 190 T CB -1.342 67.527 68.868 0.002 0.000 0.892 190 T HN -0.053 nan 8.240 nan 0.000 0.671 191 C N 4.035 123.328 119.300 -0.011 0.000 2.442 191 C HA 0.498 4.958 4.460 -0.000 0.000 0.362 191 C C 0.828 175.827 174.990 0.015 0.000 1.242 191 C CA -0.615 58.405 59.018 0.004 0.000 1.741 191 C CB -1.865 25.876 27.740 0.002 0.000 2.378 191 C HN 0.866 nan 8.230 nan 0.000 0.549 192 N N 4.372 123.087 118.700 0.025 0.000 2.421 192 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 192 N C 1.015 176.542 175.510 0.030 0.000 1.173 192 N CA -0.117 52.947 53.050 0.023 0.000 0.960 192 N CB 0.917 39.420 38.487 0.027 0.000 1.273 192 N HN 0.579 nan 8.380 nan 0.000 0.497 193 V N 3.325 123.250 119.914 0.019 0.000 2.324 193 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 193 V C 2.234 178.351 176.094 0.037 0.000 1.060 193 V CA 2.265 64.576 62.300 0.020 0.000 1.042 193 V CB -1.034 30.787 31.823 -0.003 0.000 0.650 193 V HN 0.821 nan 8.190 nan 0.000 0.450 194 A N -0.455 122.383 122.820 0.030 0.000 2.024 194 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 194 A C 1.987 179.600 177.584 0.048 0.000 1.164 194 A CA 2.011 54.069 52.037 0.035 0.000 0.643 194 A CB -0.500 18.511 19.000 0.019 0.000 0.806 194 A HN 0.571 nan 8.150 nan 0.000 0.451 195 D N -0.448 119.983 120.400 0.052 0.000 2.137 195 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 195 D C 2.036 178.394 176.300 0.098 0.000 0.970 195 D CA 1.318 55.357 54.000 0.065 0.000 0.837 195 D CB -0.237 40.599 40.800 0.060 0.000 0.981 195 D HN 0.241 nan 8.370 nan 0.000 0.475 196 V N 0.835 120.815 119.914 0.110 0.000 2.626 196 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 196 V C 2.573 178.759 176.094 0.153 0.000 1.067 196 V CA 0.779 63.177 62.300 0.163 0.000 1.081 196 V CB -0.255 31.659 31.823 0.152 0.000 0.686 196 V HN 0.039 nan 8.190 nan 0.000 0.468 197 V N -0.076 119.919 119.914 0.135 0.000 2.379 197 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 197 V C 2.407 178.573 176.094 0.120 0.000 1.044 197 V CA 1.788 64.208 62.300 0.200 0.000 1.036 197 V CB -0.646 31.291 31.823 0.191 0.000 0.664 197 V HN 0.529 nan 8.190 nan 0.000 0.453 198 K N -0.088 120.354 120.400 0.069 0.000 2.148 198 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 198 K C 1.806 178.448 176.600 0.070 0.000 1.050 198 K CA 1.534 57.844 56.287 0.038 0.000 0.942 198 K CB -0.246 32.278 32.500 0.040 0.000 0.724 198 K HN 0.492 nan 8.250 nan 0.000 0.446 199 D N 1.044 121.508 120.400 0.106 0.000 2.085 199 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 199 D C 1.987 178.359 176.300 0.120 0.000 0.981 199 D CA 1.300 55.398 54.000 0.165 0.000 0.834 199 D CB -0.456 40.520 40.800 0.294 0.000 0.992 199 D HN 0.109 nan 8.370 nan 0.000 0.457 200 A N 0.460 123.264 122.820 -0.026 0.000 1.971 200 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 200 A C 2.203 179.677 177.584 -0.182 0.000 1.182 200 A CA 1.850 53.669 52.037 -0.362 0.000 0.649 200 A CB -1.150 17.637 19.000 -0.354 0.000 0.818 200 A HN 0.416 nan 8.150 nan 0.000 0.458 201 Y N 0.302 120.273 120.300 -0.548 0.000 2.184 201 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 201 Y C 2.343 178.025 175.900 -0.364 0.000 1.129 201 Y CA 1.878 59.444 58.100 -0.889 0.000 1.144 201 Y CB -0.185 37.573 38.460 -1.171 0.000 0.995 201 Y HN 0.296 nan 8.280 nan 0.000 0.513 202 E N -0.033 119.990 120.200 -0.295 0.000 2.070 202 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 202 E C 2.336 178.793 176.600 -0.240 0.000 1.004 202 E CA 2.080 58.317 56.400 -0.272 0.000 0.805 202 E CB -0.988 28.686 29.700 -0.044 0.000 0.744 202 E HN 0.647 nan 8.360 nan 0.000 0.451 203 T N 0.048 114.549 114.554 -0.089 0.000 2.643 203 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 203 T C 2.084 176.786 174.700 0.002 0.000 1.045 203 T CA 2.384 64.473 62.100 -0.018 0.000 1.155 203 T CB -0.369 68.545 68.868 0.076 0.000 0.863 203 T HN 0.137 nan 8.240 nan 0.000 0.420 204 A N 1.588 124.476 122.820 0.113 0.000 2.042 204 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 204 A C 2.407 179.905 177.584 -0.143 0.000 1.167 204 A CA 2.262 54.345 52.037 0.077 0.000 0.649 204 A CB -0.886 18.026 19.000 -0.146 0.000 0.809 204 A HN 0.727 nan 8.150 nan 0.000 0.457 205 K N -1.044 119.152 120.400 -0.339 0.000 2.116 205 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 205 K C 2.090 178.584 176.600 -0.177 0.000 1.052 205 K CA 1.212 57.275 56.287 -0.372 0.000 0.952 205 K CB -0.230 31.871 32.500 -0.666 0.000 0.729 205 K HN 0.519 nan 8.250 nan 0.000 0.446 206 M N 1.137 120.653 119.600 -0.140 0.000 2.175 206 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 206 M C 1.754 178.030 176.300 -0.039 0.000 1.063 206 M CA 1.293 56.544 55.300 -0.081 0.000 1.119 206 M CB -0.122 32.433 32.600 -0.074 0.000 1.377 206 M HN 0.192 nan 8.290 nan 0.000 0.415 207 L N -0.401 120.805 121.223 -0.028 0.000 2.046 207 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 207 L C 2.858 179.839 176.870 0.185 0.000 1.077 207 L CA 1.334 56.205 54.840 0.050 0.000 0.747 207 L CB -1.061 40.943 42.059 -0.092 0.000 0.896 207 L HN 0.523 nan 8.230 nan 0.000 0.432 208 C N 0.669 120.039 119.300 0.118 0.000 2.413 208 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 208 C C 2.864 177.968 174.990 0.190 0.000 1.236 208 C CA 1.670 60.816 59.018 0.213 0.000 1.735 208 C CB -0.498 27.277 27.740 0.059 0.000 2.031 208 C HN 0.647 nan 8.230 nan 0.000 0.474 209 E N 0.305 120.539 120.200 0.058 0.000 2.049 209 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 209 E C 2.174 178.769 176.600 -0.009 0.000 1.007 209 E CA 2.168 58.578 56.400 0.017 0.000 0.809 209 E CB -0.499 29.185 29.700 -0.027 0.000 0.749 209 E HN 0.661 nan 8.360 nan 0.000 0.450 210 Q N -0.959 118.805 119.800 -0.060 0.000 2.124 210 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 210 Q C 1.934 177.696 176.000 -0.398 0.000 0.977 210 Q CA 1.509 57.172 55.803 -0.233 0.000 0.850 210 Q CB -0.293 28.256 28.738 -0.316 0.000 0.901 210 Q HN 0.542 nan 8.270 nan 0.000 0.429 211 Y N -2.268 117.975 120.300 -0.095 0.000 2.478 211 Y HA 0.015 4.565 4.550 0.000 0.000 0.261 211 Y C 0.968 176.622 175.900 -0.411 0.000 1.127 211 Y CA 0.292 58.239 58.100 -0.255 0.000 1.288 211 Y CB 0.524 38.778 38.460 -0.344 0.000 1.084 211 Y HN 0.058 nan 8.280 nan 0.000 0.530 212 Y N -2.266 118.085 120.300 0.084 0.000 2.452 212 Y HA 0.274 4.823 4.550 -0.000 0.000 0.262 212 Y C 0.872 176.771 175.900 -0.000 0.000 1.089 212 Y CA -0.580 57.540 58.100 0.034 0.000 1.262 212 Y CB 0.521 38.974 38.460 -0.011 0.000 1.236 212 Y HN -0.167 nan 8.280 nan 0.000 0.512 213 L N -0.555 120.736 121.223 0.113 0.000 4.759 213 L HA -0.215 4.125 4.340 -0.000 0.000 0.419 213 L C -0.764 176.143 176.870 0.062 0.000 1.093 213 L CA -0.004 54.870 54.840 0.058 0.000 1.037 213 L CB -2.192 39.898 42.059 0.051 0.000 2.095 213 L HN 0.015 nan 8.230 nan 0.000 0.739 214 V N -1.104 118.844 119.914 0.056 0.000 3.147 214 V HA 0.963 5.083 4.120 -0.000 0.000 0.306 214 V C -0.870 175.153 176.094 -0.117 0.000 1.209 214 V CA 0.035 62.317 62.300 -0.031 0.000 1.023 214 V CB 2.268 34.043 31.823 -0.079 0.000 1.059 214 V HN 0.277 nan 8.190 nan 0.000 0.435 215 A N 3.797 126.524 122.820 -0.155 0.000 2.565 215 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 215 A C -3.291 174.259 177.584 -0.057 0.000 1.062 215 A CA -0.994 50.956 52.037 -0.144 0.000 0.723 215 A CB 1.715 20.664 19.000 -0.084 0.000 1.282 215 A HN 0.577 nan 8.150 nan 0.000 0.400 216 P HA 0.330 nan 4.420 nan 0.000 0.271 216 P C -0.278 177.126 177.300 0.174 0.000 1.216 216 P CA 0.022 63.175 63.100 0.088 0.000 0.776 216 P CB 0.605 32.352 31.700 0.080 0.000 0.881 217 E N 0.989 121.267 120.200 0.130 0.000 2.374 217 E HA 0.236 4.586 4.350 -0.000 0.000 0.260 217 E C -0.287 176.305 176.600 -0.013 0.000 1.101 217 E CA -0.621 55.847 56.400 0.113 0.000 0.907 217 E CB 0.587 30.314 29.700 0.045 0.000 1.014 217 E HN 0.252 nan 8.360 nan 0.000 0.427 218 L N 0.845 121.903 121.223 -0.275 0.000 2.375 218 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 218 L C -0.706 176.004 176.870 -0.267 0.000 1.058 218 L CA -0.018 54.500 54.840 -0.536 0.000 0.803 218 L CB 1.274 42.498 42.059 -1.391 0.000 1.212 218 L HN 0.461 nan 8.230 nan 0.000 0.451 219 E N 2.502 122.591 120.200 -0.185 0.000 2.274 219 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 219 E C -1.735 174.821 176.600 -0.073 0.000 0.891 219 E CA -0.602 55.736 56.400 -0.103 0.000 0.784 219 E CB 2.329 31.992 29.700 -0.061 0.000 1.225 219 E HN 0.417 nan 8.360 nan 0.000 0.412 220 V N 3.150 123.028 119.914 -0.060 0.000 2.604 220 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 220 V C -0.370 175.718 176.094 -0.010 0.000 1.043 220 V CA -0.793 61.490 62.300 -0.028 0.000 0.888 220 V CB 1.984 33.790 31.823 -0.028 0.000 0.995 220 V HN 0.567 nan 8.190 nan 0.000 0.429 221 E N 3.094 123.298 120.200 0.007 0.000 2.293 221 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 221 E C -1.202 175.424 176.600 0.042 0.000 0.879 221 E CA -0.678 55.737 56.400 0.025 0.000 0.756 221 E CB 3.205 32.925 29.700 0.034 0.000 1.208 221 E HN 0.691 nan 8.360 nan 0.000 0.428 222 E N 1.235 121.464 120.200 0.050 0.000 2.256 222 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 222 E C -1.324 175.342 176.600 0.109 0.000 0.892 222 E CA -0.846 55.589 56.400 0.058 0.000 0.775 222 E CB 2.340 32.047 29.700 0.010 0.000 1.207 222 E HN 0.265 nan 8.360 nan 0.000 0.420 223 F N 2.623 122.569 119.950 -0.006 0.000 2.671 223 F HA 0.285 4.812 4.527 -0.000 0.000 0.332 223 F C -1.042 174.758 175.800 0.000 0.000 1.189 223 F CA -0.787 57.211 58.000 -0.003 0.000 0.988 223 F CB 1.108 40.106 39.000 -0.003 0.000 1.258 223 F HN 0.241 nan 8.300 nan 0.000 0.471 224 N N 4.633 123.054 118.700 -0.465 0.000 2.589 224 N HA 0.363 5.103 4.740 -0.000 0.000 0.232 224 N C 0.600 175.919 175.510 -0.319 0.000 1.015 224 N CA 0.416 53.319 53.050 -0.244 0.000 0.931 224 N CB 1.521 39.891 38.487 -0.196 0.000 1.150 224 N HN 0.765 nan 8.380 nan 0.000 0.512 225 A N 3.632 126.484 122.820 0.053 0.000 1.972 225 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 225 A C 2.097 179.721 177.584 0.067 0.000 1.169 225 A CA 1.289 53.464 52.037 0.230 0.000 0.635 225 A CB -0.156 19.050 19.000 0.344 0.000 0.810 225 A HN 0.594 nan 8.150 nan 0.000 0.446 226 K N -0.318 120.098 120.400 0.028 0.000 1.985 226 K HA 0.048 4.368 4.320 -0.000 0.000 0.210 226 K C 0.640 177.227 176.600 -0.022 0.000 1.047 226 K CA 1.575 57.868 56.287 0.010 0.000 0.932 226 K CB -0.204 32.300 32.500 0.007 0.000 0.716 226 K HN 0.390 nan 8.250 nan 0.000 0.439 227 A N -0.133 122.651 122.820 -0.060 0.000 3.082 227 A HA 0.382 4.702 4.320 -0.000 0.000 0.328 227 A C -2.311 175.192 177.584 -0.135 0.000 1.089 227 A CA -1.154 50.838 52.037 -0.074 0.000 0.802 227 A CB 0.731 19.699 19.000 -0.053 0.000 1.138 227 A HN 0.062 nan 8.150 nan 0.000 0.474 228 P HA -0.212 nan 4.420 nan 0.000 0.223 228 P C 0.252 177.402 177.300 -0.250 0.000 1.140 228 P CA 1.885 64.797 63.100 -0.314 0.000 0.797 228 P CB 0.252 31.827 31.700 -0.209 0.000 0.748 229 D N -4.112 116.190 120.400 -0.163 0.000 2.368 229 D HA 0.025 4.665 4.640 -0.000 0.000 0.305 229 D C 0.405 176.653 176.300 -0.088 0.000 1.143 229 D CA -0.149 53.779 54.000 -0.120 0.000 0.847 229 D CB 0.186 40.935 40.800 -0.085 0.000 1.357 229 D HN 0.127 nan 8.370 nan 0.000 0.526 230 K N 3.309 123.660 120.400 -0.083 0.000 2.416 230 K HA 0.133 4.453 4.320 -0.000 0.000 0.283 230 K C -2.408 174.157 176.600 -0.058 0.000 1.037 230 K CA -1.063 55.189 56.287 -0.058 0.000 0.995 230 K CB 0.906 33.377 32.500 -0.049 0.000 0.938 230 K HN -0.126 nan 8.250 nan 0.000 0.475 231 P HA -0.013 nan 4.420 nan 0.000 0.268 231 P C -0.300 176.984 177.300 -0.027 0.000 1.204 231 P CA 0.182 63.262 63.100 -0.033 0.000 0.768 231 P CB 0.470 32.158 31.700 -0.020 0.000 0.842 232 I N 3.267 123.823 120.570 -0.023 0.000 2.581 232 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 232 I C 1.139 177.252 176.117 -0.006 0.000 1.129 232 I CA 0.687 61.979 61.300 -0.014 0.000 1.397 232 I CB -0.324 37.673 38.000 -0.006 0.000 1.399 232 I HN 0.257 nan 8.210 nan 0.000 0.537 233 Q N 5.101 124.897 119.800 -0.007 0.000 2.399 233 Q HA 0.815 5.155 4.340 -0.000 0.000 0.276 233 Q C -1.148 174.850 176.000 -0.003 0.000 1.098 233 Q CA -0.806 54.995 55.803 -0.003 0.000 0.827 233 Q CB 3.538 32.273 28.738 -0.004 0.000 1.386 233 Q HN 0.463 nan 8.270 nan 0.000 0.443 234 V N 0.295 120.209 119.914 0.001 0.000 3.242 234 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 234 V C -1.622 174.481 176.094 0.015 0.000 1.352 234 V CA -0.725 61.580 62.300 0.009 0.000 1.052 234 V CB 2.756 34.585 31.823 0.009 0.000 1.101 234 V HN 0.555 nan 8.190 nan 0.000 0.446 235 V N 4.805 124.728 119.914 0.015 0.000 2.353 235 V HA 0.544 4.664 4.120 -0.000 0.000 0.264 235 V C -0.626 175.483 176.094 0.026 0.000 1.049 235 V CA -0.028 62.257 62.300 -0.025 0.000 0.896 235 V CB 0.143 31.925 31.823 -0.068 0.000 1.025 235 V HN 0.753 nan 8.190 nan 0.000 0.475 236 Y N 2.529 122.717 120.300 -0.187 0.000 2.725 236 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 236 Y C -0.468 175.286 175.900 -0.243 0.000 1.242 236 Y CA -0.923 57.059 58.100 -0.198 0.000 1.059 236 Y CB 2.034 40.439 38.460 -0.091 0.000 1.306 236 Y HN 0.188 nan 8.280 nan 0.000 0.454 237 V N 5.289 124.987 119.914 -0.360 0.000 2.356 237 V HA 0.147 4.267 4.120 -0.000 0.000 0.258 237 V C -1.938 174.148 176.094 -0.014 0.000 1.065 237 V CA -1.226 60.865 62.300 -0.349 0.000 0.935 237 V CB 0.768 32.090 31.823 -0.834 0.000 1.061 237 V HN 0.682 nan 8.190 nan 0.000 0.484 238 P HA -0.256 nan 4.420 nan 0.000 0.217 238 P C 1.973 179.353 177.300 0.135 0.000 1.158 238 P CA 2.133 65.270 63.100 0.062 0.000 0.887 238 P CB 0.123 31.817 31.700 -0.010 0.000 0.792 239 S N -1.611 114.137 115.700 0.080 0.000 2.353 239 S HA -0.295 4.175 4.470 -0.000 0.000 0.222 239 S C 1.848 176.641 174.600 0.323 0.000 1.035 239 S CA 1.474 59.755 58.200 0.136 0.000 1.025 239 S CB -1.978 61.324 63.200 0.170 0.000 0.902 239 S HN 0.302 nan 8.310 nan 0.000 0.440 240 H N 0.996 120.153 119.070 0.145 0.000 2.252 240 H HA -0.123 4.433 4.556 -0.000 0.000 0.292 240 H C 2.344 177.794 175.328 0.203 0.000 1.082 240 H CA 1.510 57.594 56.048 0.060 0.000 1.229 240 H CB -0.412 29.476 29.762 0.210 0.000 1.353 240 H HN 0.292 nan 8.280 nan 0.000 0.488 241 L N 0.805 122.289 121.223 0.435 0.000 1.990 241 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 241 L C 2.384 179.385 176.870 0.218 0.000 1.072 241 L CA 1.565 56.555 54.840 0.250 0.000 0.755 241 L CB -1.003 41.139 42.059 0.138 0.000 0.889 241 L HN 0.216 nan 8.230 nan 0.000 0.432 242 F N -0.304 119.691 119.950 0.075 0.000 2.085 242 F HA -0.367 4.160 4.527 -0.000 0.000 0.299 242 F C 2.570 178.395 175.800 0.043 0.000 1.096 242 F CA 2.342 60.346 58.000 0.006 0.000 1.227 242 F CB -0.467 38.440 39.000 -0.155 0.000 0.983 242 F HN 0.311 nan 8.300 nan 0.000 0.482 243 H N 0.191 119.481 119.070 0.367 0.000 2.293 243 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 243 H C 2.365 177.824 175.328 0.218 0.000 1.082 243 H CA 2.112 58.331 56.048 0.286 0.000 1.308 243 H CB -0.831 29.134 29.762 0.338 0.000 1.375 243 H HN 0.364 nan 8.280 nan 0.000 0.495 244 M N 0.170 119.972 119.600 0.337 0.000 2.106 244 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 244 M C 2.576 178.949 176.300 0.121 0.000 1.068 244 M CA 1.491 56.938 55.300 0.246 0.000 1.100 244 M CB -0.449 32.280 32.600 0.214 0.000 1.351 244 M HN 0.116 nan 8.290 nan 0.000 0.404 245 L N -0.963 120.302 121.223 0.069 0.000 2.017 245 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 245 L C 2.548 179.467 176.870 0.081 0.000 1.073 245 L CA 1.292 56.138 54.840 0.011 0.000 0.745 245 L CB -0.672 41.429 42.059 0.069 0.000 0.894 245 L HN 0.206 nan 8.230 nan 0.000 0.432 246 F N 1.367 121.247 119.950 -0.117 0.000 2.091 246 F HA -0.304 4.222 4.527 -0.000 0.000 0.299 246 F C 2.478 178.307 175.800 0.048 0.000 1.103 246 F CA 2.086 60.032 58.000 -0.090 0.000 1.228 246 F CB -0.229 38.626 39.000 -0.242 0.000 0.984 246 F HN 0.054 nan 8.300 nan 0.000 0.477 247 E N 0.903 121.106 120.200 0.004 0.000 2.035 247 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 247 E C 2.218 178.715 176.600 -0.172 0.000 1.025 247 E CA 2.438 58.799 56.400 -0.065 0.000 0.835 247 E CB -0.867 28.909 29.700 0.125 0.000 0.764 247 E HN 0.544 nan 8.360 nan 0.000 0.457 248 L N -0.657 120.486 121.223 -0.132 0.000 1.990 248 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 248 L C 2.561 179.301 176.870 -0.218 0.000 1.072 248 L CA 1.605 56.328 54.840 -0.196 0.000 0.755 248 L CB -0.706 41.185 42.059 -0.279 0.000 0.889 248 L HN 0.150 nan 8.230 nan 0.000 0.432 249 F N 0.420 120.264 119.950 -0.177 0.000 2.202 249 F HA -0.217 4.310 4.527 0.000 0.000 0.301 249 F C 2.652 178.299 175.800 -0.254 0.000 1.082 249 F CA 1.365 59.270 58.000 -0.158 0.000 1.313 249 F CB -0.510 38.422 39.000 -0.114 0.000 1.024 249 F HN 0.043 nan 8.300 nan 0.000 0.495 250 K N 0.523 120.757 120.400 -0.277 0.000 2.002 250 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 250 K C 1.870 178.384 176.600 -0.144 0.000 1.048 250 K CA 1.514 57.595 56.287 -0.344 0.000 0.930 250 K CB -0.376 31.754 32.500 -0.616 0.000 0.714 250 K HN 0.226 nan 8.250 nan 0.000 0.438 251 N N 0.799 119.421 118.700 -0.130 0.000 2.084 251 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 251 N C 1.900 177.379 175.510 -0.051 0.000 1.030 251 N CA 1.628 54.630 53.050 -0.079 0.000 0.849 251 N CB -0.403 38.031 38.487 -0.089 0.000 1.012 251 N HN 0.184 nan 8.380 nan 0.000 0.423 252 S N 1.381 117.057 115.700 -0.039 0.000 2.370 252 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 252 S C 2.084 176.690 174.600 0.010 0.000 1.033 252 S CA 1.106 59.304 58.200 -0.003 0.000 1.011 252 S CB -0.195 63.019 63.200 0.023 0.000 0.852 252 S HN 0.307 nan 8.310 nan 0.000 0.457 253 M N 0.701 120.304 119.600 0.004 0.000 2.200 253 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 253 M C 2.444 178.669 176.300 -0.125 0.000 1.066 253 M CA 1.001 56.276 55.300 -0.041 0.000 1.127 253 M CB -0.256 32.324 32.600 -0.035 0.000 1.379 253 M HN 0.221 nan 8.290 nan 0.000 0.420 254 R N 0.908 121.353 120.500 -0.093 0.000 2.075 254 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 254 R C 2.199 178.430 176.300 -0.115 0.000 1.140 254 R CA 1.956 57.985 56.100 -0.118 0.000 0.928 254 R CB -0.483 29.810 30.300 -0.011 0.000 0.834 254 R HN 0.330 nan 8.270 nan 0.000 0.429 255 A N 0.329 123.122 122.820 -0.045 0.000 1.903 255 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 255 A C 2.277 179.880 177.584 0.033 0.000 1.191 255 A CA 2.405 54.437 52.037 -0.009 0.000 0.638 255 A CB -1.187 17.815 19.000 0.004 0.000 0.823 255 A HN 0.572 nan 8.150 nan 0.000 0.451 256 T N -0.507 114.080 114.554 0.055 0.000 2.674 256 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 256 T C 1.903 176.753 174.700 0.250 0.000 1.039 256 T CA 1.674 63.888 62.100 0.190 0.000 1.150 256 T CB -0.564 68.378 68.868 0.123 0.000 0.864 256 T HN 0.162 nan 8.240 nan 0.000 0.427 257 V N 1.258 121.146 119.914 -0.044 0.000 2.287 257 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 257 V C 2.505 178.599 176.094 0.000 0.000 1.053 257 V CA 1.834 64.021 62.300 -0.189 0.000 1.027 257 V CB -0.584 30.823 31.823 -0.693 0.000 0.646 257 V HN 0.519 nan 8.190 nan 0.000 0.447 258 E N -0.795 119.357 120.200 -0.079 0.000 2.209 258 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 258 E C 1.960 178.569 176.600 0.015 0.000 0.993 258 E CA 1.127 57.518 56.400 -0.015 0.000 0.819 258 E CB -0.007 29.683 29.700 -0.018 0.000 0.745 258 E HN 0.422 nan 8.360 nan 0.000 0.477 259 L N -1.098 120.139 121.223 0.022 0.000 2.221 259 L HA 0.004 4.344 4.340 -0.000 0.000 0.202 259 L C 1.089 177.803 176.870 -0.260 0.000 1.074 259 L CA 1.349 56.108 54.840 -0.135 0.000 0.795 259 L CB -0.041 41.889 42.059 -0.216 0.000 0.960 259 L HN 0.098 nan 8.230 nan 0.000 0.458 260 Y N -0.335 120.041 120.300 0.126 0.000 2.471 260 Y HA 0.086 4.636 4.550 -0.000 0.000 0.286 260 Y C 2.214 178.152 175.900 0.064 0.000 1.188 260 Y CA 0.288 58.416 58.100 0.047 0.000 1.286 260 Y CB -0.181 38.245 38.460 -0.057 0.000 1.072 260 Y HN 0.330 nan 8.280 nan 0.000 0.517 261 E N 0.935 121.282 120.200 0.245 0.000 2.031 261 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 261 E C 1.585 178.250 176.600 0.107 0.000 0.994 261 E CA 1.613 58.147 56.400 0.223 0.000 0.800 261 E CB 0.025 29.819 29.700 0.157 0.000 0.752 261 E HN 0.588 nan 8.360 nan 0.000 0.447 262 D N -0.302 120.124 120.400 0.044 0.000 2.349 262 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 262 D C 0.917 177.214 176.300 -0.005 0.000 1.016 262 D CA 0.080 54.090 54.000 0.017 0.000 0.870 262 D CB 0.041 40.841 40.800 0.001 0.000 0.917 262 D HN -0.037 nan 8.370 nan 0.000 0.524 263 R N 0.729 121.218 120.500 -0.019 0.000 2.879 263 R HA 0.311 4.651 4.340 -0.000 0.000 0.219 263 R C 0.665 176.958 176.300 -0.013 0.000 1.167 263 R CA -0.186 55.903 56.100 -0.018 0.000 1.062 263 R CB -0.031 30.271 30.300 0.003 0.000 1.093 263 R HN 0.055 nan 8.270 nan 0.000 0.510 264 K N 0.196 120.586 120.400 -0.017 0.000 2.850 264 K HA 0.114 4.434 4.320 -0.000 0.000 0.175 264 K C -0.733 175.834 176.600 -0.054 0.000 1.137 264 K CA 0.138 56.404 56.287 -0.036 0.000 1.125 264 K CB 0.419 32.909 32.500 -0.016 0.000 0.766 264 K HN 0.360 nan 8.250 nan 0.000 0.438 265 E N 0.002 120.159 120.200 -0.071 0.000 2.496 265 E HA 0.255 4.605 4.350 -0.000 0.000 0.200 265 E C 0.626 177.107 176.600 -0.198 0.000 1.016 265 E CA 0.154 56.501 56.400 -0.088 0.000 0.962 265 E CB 1.184 30.868 29.700 -0.026 0.000 1.071 265 E HN 0.500 nan 8.360 nan 0.000 0.457 266 G N 0.944 109.560 108.800 -0.306 0.000 2.562 266 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.250 266 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.250 266 G C -0.937 173.456 174.900 -0.845 0.000 1.269 266 G CA -0.447 44.397 45.100 -0.427 0.000 0.919 266 G HN 0.203 nan 8.290 nan 0.000 0.574 267 Y N 0.638 120.873 120.300 -0.107 0.000 2.373 267 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 267 Y C -1.903 173.848 175.900 -0.247 0.000 0.979 267 Y CA -1.626 56.356 58.100 -0.197 0.000 1.080 267 Y CB 2.040 40.449 38.460 -0.084 0.000 1.190 267 Y HN 0.442 nan 8.280 nan 0.000 0.446 268 P HA 0.163 nan 4.420 nan 0.000 0.264 268 P C -0.430 176.830 177.300 -0.068 0.000 1.193 268 P CA -0.057 62.903 63.100 -0.233 0.000 0.763 268 P CB 0.579 32.067 31.700 -0.355 0.000 0.810 269 A N 3.421 126.216 122.820 -0.041 0.000 2.448 269 A HA 0.200 4.520 4.320 -0.000 0.000 0.239 269 A C 0.026 177.615 177.584 0.008 0.000 1.080 269 A CA -0.134 51.900 52.037 -0.005 0.000 0.779 269 A CB 0.104 19.090 19.000 -0.024 0.000 1.026 269 A HN 0.404 nan 8.150 nan 0.000 0.499 270 V N 2.973 122.912 119.914 0.040 0.000 2.370 270 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 270 V C 0.294 176.410 176.094 0.037 0.000 1.029 270 V CA -0.306 62.037 62.300 0.072 0.000 0.870 270 V CB 1.006 32.943 31.823 0.189 0.000 0.984 270 V HN 0.885 nan 8.190 nan 0.000 0.451 271 K N 2.873 123.282 120.400 0.016 0.000 2.110 271 K HA 0.681 5.001 4.320 -0.000 0.000 0.263 271 K C -0.398 176.202 176.600 0.000 0.000 0.975 271 K CA -0.465 55.819 56.287 -0.004 0.000 0.895 271 K CB 1.600 34.092 32.500 -0.014 0.000 1.060 271 K HN 0.618 nan 8.250 nan 0.000 0.448 272 T N 2.240 116.795 114.554 0.002 0.000 2.848 272 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 272 T C -1.483 173.212 174.700 -0.009 0.000 0.995 272 T CA -0.689 61.409 62.100 -0.003 0.000 0.970 272 T CB 1.004 69.909 68.868 0.063 0.000 0.976 272 T HN 0.267 nan 8.240 nan 0.000 0.441 273 L N 4.581 125.790 121.223 -0.024 0.000 2.343 273 L HA 0.729 5.069 4.340 -0.000 0.000 0.278 273 L C -1.258 175.607 176.870 -0.008 0.000 0.996 273 L CA -0.559 54.276 54.840 -0.008 0.000 0.831 273 L CB 1.287 43.339 42.059 -0.012 0.000 1.232 273 L HN 0.454 nan 8.230 nan 0.000 0.413 274 V N 3.679 123.603 119.914 0.016 0.000 2.398 274 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 274 V C 0.171 176.299 176.094 0.057 0.000 1.026 274 V CA -0.145 62.165 62.300 0.018 0.000 0.868 274 V CB 1.615 33.447 31.823 0.015 0.000 0.982 274 V HN 0.884 nan 8.190 nan 0.000 0.443 275 T N 2.690 117.283 114.554 0.064 0.000 2.900 275 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 275 T C -1.229 173.530 174.700 0.099 0.000 1.044 275 T CA -0.736 61.437 62.100 0.121 0.000 0.995 275 T CB 1.884 70.837 68.868 0.140 0.000 1.072 275 T HN 0.447 nan 8.240 nan 0.000 0.473 276 L N 2.576 123.866 121.223 0.111 0.000 2.342 276 L HA 0.831 5.171 4.340 -0.000 0.000 0.276 276 L C 0.178 177.108 176.870 0.101 0.000 0.997 276 L CA 0.044 54.932 54.840 0.080 0.000 0.838 276 L CB 1.097 43.181 42.059 0.041 0.000 1.224 276 L HN 1.111 nan 8.230 nan 0.000 0.416 277 G N 2.976 111.832 108.800 0.094 0.000 2.828 277 G HA2 0.226 4.186 3.960 -0.000 0.000 0.244 277 G HA3 0.226 4.186 3.960 -0.000 0.000 0.244 277 G C 0.303 175.241 174.900 0.065 0.000 1.365 277 G CA -0.086 45.069 45.100 0.091 0.000 1.041 277 G HN 0.692 nan 8.290 nan 0.000 0.560 278 K N -0.291 120.143 120.400 0.056 0.000 2.103 278 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 278 K C 1.655 178.279 176.600 0.040 0.000 1.048 278 K CA 2.269 58.582 56.287 0.043 0.000 0.930 278 K CB -0.063 32.460 32.500 0.038 0.000 0.716 278 K HN 0.675 nan 8.250 nan 0.000 0.444 279 E N -1.276 118.951 120.200 0.045 0.000 2.702 279 E HA 0.132 4.482 4.350 -0.000 0.000 0.225 279 E C -0.911 175.725 176.600 0.059 0.000 0.942 279 E CA -0.460 55.968 56.400 0.046 0.000 1.210 279 E CB 0.553 30.277 29.700 0.040 0.000 1.143 279 E HN 0.008 nan 8.360 nan 0.000 0.544 280 D N 1.367 121.810 120.400 0.071 0.000 2.646 280 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 280 D C -1.481 174.882 176.300 0.104 0.000 1.099 280 D CA -0.493 53.569 54.000 0.103 0.000 0.849 280 D CB 2.485 43.361 40.800 0.127 0.000 1.448 280 D HN 0.129 nan 8.370 nan 0.000 0.489 281 L N 1.719 123.004 121.223 0.103 0.000 2.276 281 L HA 0.479 4.819 4.340 -0.000 0.000 0.286 281 L C -0.905 176.013 176.870 0.080 0.000 1.024 281 L CA -0.138 54.743 54.840 0.068 0.000 0.826 281 L CB 0.640 42.711 42.059 0.021 0.000 1.211 281 L HN 0.225 nan 8.230 nan 0.000 0.422 282 S N 6.079 121.821 115.700 0.069 0.000 2.472 282 S HA 0.676 5.146 4.470 -0.000 0.000 0.303 282 S C -0.495 174.065 174.600 -0.066 0.000 1.099 282 S CA -0.515 57.689 58.200 0.006 0.000 1.077 282 S CB 1.613 64.859 63.200 0.076 0.000 1.031 282 S HN 0.476 nan 8.310 nan 0.000 0.487 283 I N 2.417 122.896 120.570 -0.151 0.000 2.447 283 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 283 I C -0.383 175.629 176.117 -0.174 0.000 1.023 283 I CA -0.499 60.725 61.300 -0.126 0.000 1.083 283 I CB 1.757 39.692 38.000 -0.108 0.000 1.245 283 I HN 0.421 nan 8.210 nan 0.000 0.434 284 K N 7.554 127.872 120.400 -0.135 0.000 2.413 284 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 284 K C -1.376 175.145 176.600 -0.131 0.000 0.946 284 K CA -0.511 55.694 56.287 -0.138 0.000 0.823 284 K CB 1.655 34.092 32.500 -0.106 0.000 1.109 284 K HN 0.589 nan 8.250 nan 0.000 0.427 285 I N 3.183 123.649 120.570 -0.173 0.000 2.336 285 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 285 I C -0.558 175.490 176.117 -0.115 0.000 0.991 285 I CA -0.548 60.629 61.300 -0.205 0.000 1.227 285 I CB 1.945 39.693 38.000 -0.421 0.000 1.366 285 I HN 0.556 nan 8.210 nan 0.000 0.466 286 S N 4.458 120.118 115.700 -0.066 0.000 2.500 286 S HA 0.602 5.072 4.470 -0.000 0.000 0.301 286 S C -1.000 173.596 174.600 -0.006 0.000 1.092 286 S CA -0.924 57.258 58.200 -0.029 0.000 1.030 286 S CB 1.837 65.025 63.200 -0.020 0.000 1.031 286 S HN 0.736 nan 8.310 nan 0.000 0.483 287 D N 0.195 120.600 120.400 0.008 0.000 2.559 287 D HA 0.520 5.160 4.640 -0.000 0.000 0.250 287 D C -0.882 175.448 176.300 0.050 0.000 1.135 287 D CA -0.954 53.065 54.000 0.031 0.000 0.955 287 D CB 0.721 41.542 40.800 0.036 0.000 1.442 287 D HN 0.349 nan 8.370 nan 0.000 0.471 288 L N 1.222 122.495 121.223 0.084 0.000 2.935 288 L HA 0.480 4.820 4.340 -0.000 0.000 0.243 288 L C 1.285 178.286 176.870 0.218 0.000 1.313 288 L CA -0.487 54.435 54.840 0.137 0.000 0.969 288 L CB 0.937 43.087 42.059 0.152 0.000 1.320 288 L HN 0.797 nan 8.230 nan 0.000 0.511 289 G N -0.942 107.937 108.800 0.132 0.000 3.026 289 G HA2 0.308 4.268 3.960 -0.000 0.000 0.208 289 G HA3 0.308 4.268 3.960 -0.000 0.000 0.208 289 G C 1.219 176.154 174.900 0.057 0.000 1.169 289 G CA 0.623 45.790 45.100 0.112 0.000 0.788 289 G HN 0.621 nan 8.290 nan 0.000 0.533 290 G N -1.563 107.270 108.800 0.055 0.000 2.176 290 G HA2 0.262 4.222 3.960 -0.000 0.000 0.232 290 G HA3 0.262 4.222 3.960 -0.000 0.000 0.232 290 G C 1.012 175.920 174.900 0.013 0.000 0.986 290 G CA 0.504 45.614 45.100 0.016 0.000 0.643 290 G HN 2.068 nan 8.290 nan 0.000 0.522 291 G N -2.206 106.606 108.800 0.019 0.000 2.860 291 G HA2 0.270 4.230 3.960 -0.000 0.000 0.553 291 G HA3 0.270 4.230 3.960 -0.000 0.000 0.553 291 G C -0.365 174.536 174.900 0.002 0.000 1.439 291 G CA 0.090 45.198 45.100 0.014 0.000 0.879 291 G HN 1.690 nan 8.290 nan 0.000 0.545 292 V N 1.606 121.521 119.914 0.001 0.000 2.777 292 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 292 V C -1.943 174.148 176.094 -0.005 0.000 1.112 292 V CA -0.853 61.442 62.300 -0.009 0.000 0.917 292 V CB 2.385 34.195 31.823 -0.023 0.000 1.018 292 V HN 0.923 nan 8.190 nan 0.000 0.426 293 P HA -0.005 nan 4.420 nan 0.000 0.264 293 P C 0.829 178.126 177.300 -0.005 0.000 1.183 293 P CA 0.008 63.106 63.100 -0.003 0.000 0.763 293 P CB 1.073 32.769 31.700 -0.006 0.000 0.807 294 L N 4.190 125.414 121.223 0.001 0.000 2.129 294 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 294 L C 2.620 179.486 176.870 -0.006 0.000 1.087 294 L CA 1.820 56.660 54.840 0.001 0.000 0.757 294 L CB -0.869 41.194 42.059 0.007 0.000 0.896 294 L HN 0.356 nan 8.230 nan 0.000 0.434 295 R N -0.393 120.103 120.500 -0.006 0.000 2.105 295 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 295 R C 1.853 178.148 176.300 -0.008 0.000 1.135 295 R CA 1.868 57.964 56.100 -0.007 0.000 0.967 295 R CB -0.017 30.279 30.300 -0.007 0.000 0.861 295 R HN 0.437 nan 8.270 nan 0.000 0.442 296 K N -0.862 119.529 120.400 -0.014 0.000 2.361 296 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 296 K C 1.632 178.207 176.600 -0.040 0.000 1.032 296 K CA 0.023 56.297 56.287 -0.022 0.000 1.048 296 K CB 0.245 32.731 32.500 -0.024 0.000 0.842 296 K HN 0.036 nan 8.250 nan 0.000 0.526 297 I N 2.349 122.896 120.570 -0.038 0.000 2.315 297 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 297 I C 1.335 177.430 176.117 -0.037 0.000 1.117 297 I CA 1.569 62.833 61.300 -0.060 0.000 1.404 297 I CB -0.004 37.971 38.000 -0.041 0.000 1.071 297 I HN 0.152 nan 8.210 nan 0.000 0.419 298 D N 0.123 120.527 120.400 0.006 0.000 2.144 298 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 298 D C 2.239 178.574 176.300 0.058 0.000 0.978 298 D CA 0.951 54.986 54.000 0.059 0.000 0.833 298 D CB -0.328 40.495 40.800 0.037 0.000 0.961 298 D HN 0.380 nan 8.370 nan 0.000 0.470 299 R N 0.546 121.051 120.500 0.007 0.000 2.115 299 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 299 R C 2.544 178.809 176.300 -0.059 0.000 1.111 299 R CA 0.279 56.377 56.100 -0.002 0.000 0.976 299 R CB -0.340 29.957 30.300 -0.004 0.000 0.870 299 R HN 0.184 nan 8.270 nan 0.000 0.445 300 L N -0.114 121.014 121.223 -0.157 0.000 2.270 300 L HA -0.187 4.153 4.340 -0.000 0.000 0.217 300 L C 1.009 177.612 176.870 -0.444 0.000 1.107 300 L CA 1.210 55.845 54.840 -0.341 0.000 0.772 300 L CB -0.203 41.530 42.059 -0.544 0.000 0.902 300 L HN 0.169 nan 8.230 nan 0.000 0.439 301 F N -1.087 118.800 119.950 -0.105 0.000 2.639 301 F HA 0.170 4.696 4.527 -0.000 0.000 0.300 301 F C 0.607 176.230 175.800 -0.296 0.000 1.109 301 F CA -0.587 57.310 58.000 -0.171 0.000 1.335 301 F CB -0.173 38.753 39.000 -0.123 0.000 1.014 301 F HN 0.013 nan 8.300 nan 0.000 0.537 302 N N -0.224 118.414 118.700 -0.104 0.000 2.456 302 N HA 0.214 4.954 4.740 -0.000 0.000 0.296 302 N C -0.487 174.924 175.510 -0.165 0.000 1.102 302 N CA -0.467 52.496 53.050 -0.145 0.000 0.924 302 N CB 0.966 39.462 38.487 0.014 0.000 1.186 302 N HN -0.018 nan 8.380 nan 0.000 0.492 319 A N 0.645 123.487 122.820 0.036 0.000 2.540 319 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 319 A C -2.517 175.100 177.584 0.054 0.000 1.056 319 A CA -0.437 51.633 52.037 0.054 0.000 0.700 319 A CB 1.007 20.044 19.000 0.061 0.000 1.280 319 A HN 0.409 nan 8.150 nan 0.000 0.398 320 P HA 0.802 nan 4.420 nan 0.000 0.287 320 P C 0.139 177.471 177.300 0.054 0.000 1.221 320 P CA -0.011 63.115 63.100 0.043 0.000 0.743 320 P CB 0.347 32.058 31.700 0.018 0.000 1.910 321 L N -3.391 117.826 121.223 -0.009 0.000 2.614 321 L HA -0.005 4.335 4.340 -0.000 0.000 0.457 321 L C -0.049 176.736 176.870 -0.143 0.000 0.720 321 L CA 1.217 56.001 54.840 -0.094 0.000 2.903 321 L CB -1.796 40.196 42.059 -0.112 0.000 0.873 321 L HN 0.810 nan 8.230 nan 0.000 0.686 322 A N -0.479 122.318 122.820 -0.038 0.000 2.538 322 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 322 A C 0.195 177.829 177.584 0.083 0.000 1.065 322 A CA 0.208 52.263 52.037 0.031 0.000 0.936 322 A CB 0.258 19.358 19.000 0.167 0.000 1.481 322 A HN 0.573 nan 8.150 nan 0.000 0.394 323 G N 0.762 109.538 108.800 -0.039 0.000 3.964 323 G HA2 0.491 4.451 3.960 -0.000 0.000 0.289 323 G HA3 0.491 4.451 3.960 -0.000 0.000 0.289 323 G C 0.117 174.986 174.900 -0.052 0.000 1.176 323 G CA -0.110 44.982 45.100 -0.013 0.000 1.553 323 G HN 0.523 nan 8.290 nan 0.000 0.588 324 F N 1.209 121.221 119.950 0.103 0.000 2.222 324 F HA 0.231 4.758 4.527 0.000 0.000 0.285 324 F C 2.382 178.287 175.800 0.175 0.000 1.068 324 F CA 1.077 59.166 58.000 0.149 0.000 1.265 324 F CB -0.098 39.055 39.000 0.254 0.000 1.087 324 F HN 0.403 nan 8.300 nan 0.000 0.511 325 G N -0.919 108.221 108.800 0.567 0.000 2.394 325 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.256 325 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.256 325 G C 0.148 175.156 174.900 0.180 0.000 1.504 325 G CA 0.093 45.425 45.100 0.387 0.000 1.051 325 G HN 0.217 nan 8.290 nan 0.000 0.550 326 Y N 0.468 120.902 120.300 0.222 0.000 2.497 326 Y HA 0.385 4.935 4.550 0.000 0.000 0.265 326 Y C 1.580 177.539 175.900 0.098 0.000 1.111 326 Y CA 0.080 58.251 58.100 0.118 0.000 1.288 326 Y CB -0.097 38.437 38.460 0.124 0.000 1.082 326 Y HN 0.935 nan 8.280 nan 0.000 0.536 327 G N -0.395 108.566 108.800 0.268 0.000 2.663 327 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 327 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 327 G C 0.300 175.291 174.900 0.153 0.000 1.246 327 G CA -0.323 44.872 45.100 0.159 0.000 0.795 327 G HN 0.166 nan 8.290 nan 0.000 0.627 328 L N 1.307 122.567 121.223 0.062 0.000 2.083 328 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 328 L C 0.273 177.317 176.870 0.291 0.000 1.083 328 L CA 2.236 57.122 54.840 0.077 0.000 0.752 328 L CB -0.806 41.080 42.059 -0.287 0.000 0.899 328 L HN 0.517 nan 8.230 nan 0.000 0.433 329 P HA -0.203 nan 4.420 nan 0.000 0.211 329 P C 1.806 179.195 177.300 0.150 0.000 1.179 329 P CA 1.354 64.549 63.100 0.157 0.000 0.910 329 P CB 0.012 31.599 31.700 -0.189 0.000 0.785 330 I N -0.526 120.108 120.570 0.107 0.000 2.208 330 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 330 I C 2.159 178.348 176.117 0.119 0.000 1.097 330 I CA 1.853 63.148 61.300 -0.008 0.000 1.363 330 I CB -1.778 36.139 38.000 -0.137 0.000 1.051 330 I HN -0.035 nan 8.210 nan 0.000 0.413 331 S N 0.083 115.951 115.700 0.281 0.000 2.402 331 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 331 S C 2.111 176.900 174.600 0.315 0.000 1.030 331 S CA 1.330 59.760 58.200 0.384 0.000 1.003 331 S CB -0.315 63.084 63.200 0.333 0.000 0.813 331 S HN 0.409 nan 8.310 nan 0.000 0.477 332 R N 0.723 121.361 120.500 0.229 0.000 2.127 332 R HA 0.119 4.459 4.340 -0.000 0.000 0.217 332 R C 2.019 178.364 176.300 0.075 0.000 1.074 332 R CA 0.624 56.793 56.100 0.115 0.000 0.991 332 R CB -0.247 30.016 30.300 -0.061 0.000 0.895 332 R HN 0.386 nan 8.270 nan 0.000 0.450 333 L N -0.134 121.107 121.223 0.030 0.000 2.141 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 333 L C 2.057 178.913 176.870 -0.024 0.000 1.094 333 L CA 1.057 55.870 54.840 -0.045 0.000 0.763 333 L CB -0.540 41.424 42.059 -0.158 0.000 0.908 333 L HN 0.159 nan 8.230 nan 0.000 0.437 334 Y N 0.230 120.560 120.300 0.049 0.000 2.181 334 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 334 Y C 2.640 178.714 175.900 0.289 0.000 1.146 334 Y CA 1.088 59.247 58.100 0.098 0.000 1.164 334 Y CB -0.667 37.848 38.460 0.091 0.000 0.982 334 Y HN 0.114 nan 8.280 nan 0.000 0.515 335 A N 0.433 123.504 122.820 0.419 0.000 1.855 335 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 335 A C 2.284 180.068 177.584 0.333 0.000 1.191 335 A CA 1.522 53.782 52.037 0.373 0.000 0.613 335 A CB -0.482 18.668 19.000 0.250 0.000 0.829 335 A HN 0.345 nan 8.150 nan 0.000 0.442 336 R N -1.666 118.972 120.500 0.230 0.000 2.193 336 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 336 R C 1.928 178.356 176.300 0.213 0.000 1.110 336 R CA 1.289 57.498 56.100 0.182 0.000 0.988 336 R CB -0.715 29.644 30.300 0.099 0.000 0.871 336 R HN 0.693 nan 8.270 nan 0.000 0.458 337 Y N 0.976 121.312 120.300 0.059 0.000 2.151 337 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 337 Y C 0.807 176.618 175.900 -0.149 0.000 1.166 337 Y CA 1.124 59.166 58.100 -0.096 0.000 1.163 337 Y CB -0.189 38.159 38.460 -0.186 0.000 0.974 337 Y HN -0.139 nan 8.280 nan 0.000 0.511 338 F N 1.926 121.924 119.950 0.080 0.000 2.983 338 F HA 0.268 4.795 4.527 -0.000 0.000 0.307 338 F C 0.257 176.126 175.800 0.116 0.000 1.218 338 F CA -0.749 57.236 58.000 -0.024 0.000 1.323 338 F CB -0.350 38.634 39.000 -0.027 0.000 0.989 338 F HN -0.001 nan 8.300 nan 0.000 0.509 339 Q N -0.907 119.050 119.800 0.262 0.000 2.502 339 Q HA -0.159 4.181 4.340 -0.000 0.000 0.273 339 Q C 0.393 176.524 176.000 0.218 0.000 1.127 339 Q CA 0.918 56.853 55.803 0.221 0.000 0.952 339 Q CB -1.896 26.977 28.738 0.225 0.000 1.333 339 Q HN 0.621 nan 8.270 nan 0.000 0.494 340 G N -1.011 107.942 108.800 0.254 0.000 3.075 340 G HA2 0.691 4.651 3.960 -0.000 0.000 0.253 340 G HA3 0.691 4.651 3.960 -0.000 0.000 0.253 340 G C -0.986 174.046 174.900 0.219 0.000 1.353 340 G CA 0.144 45.392 45.100 0.247 0.000 1.051 340 G HN 0.072 nan 8.290 nan 0.000 0.553 341 D N -2.001 118.549 120.400 0.250 0.000 2.665 341 D HA 0.498 5.138 4.640 -0.000 0.000 0.287 341 D C -1.632 174.788 176.300 0.199 0.000 1.266 341 D CA -0.470 53.650 54.000 0.200 0.000 0.830 341 D CB 1.960 42.868 40.800 0.180 0.000 1.356 341 D HN 0.319 nan 8.370 nan 0.000 0.437 342 L N 1.314 122.595 121.223 0.097 0.000 2.409 342 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 342 L C -1.130 175.757 176.870 0.028 0.000 0.980 342 L CA -0.477 54.407 54.840 0.074 0.000 0.826 342 L CB 1.159 43.272 42.059 0.090 0.000 1.268 342 L HN 0.349 nan 8.230 nan 0.000 0.407 343 K N 5.770 126.234 120.400 0.106 0.000 2.477 343 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 343 K C -1.629 174.978 176.600 0.012 0.000 0.952 343 K CA -0.792 55.517 56.287 0.036 0.000 0.826 343 K CB 2.861 35.428 32.500 0.113 0.000 1.331 343 K HN 0.432 nan 8.250 nan 0.000 0.437 344 L N 2.322 123.457 121.223 -0.147 0.000 2.362 344 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 344 L C -1.341 175.318 176.870 -0.351 0.000 0.998 344 L CA -1.020 53.757 54.840 -0.106 0.000 0.820 344 L CB 0.890 42.946 42.059 -0.004 0.000 1.270 344 L HN 0.556 nan 8.230 nan 0.000 0.415 345 Y N 0.967 121.297 120.300 0.050 0.000 2.346 345 Y HA 0.525 5.075 4.550 -0.000 0.000 0.332 345 Y C 0.136 176.047 175.900 0.018 0.000 0.985 345 Y CA -0.509 57.614 58.100 0.038 0.000 1.112 345 Y CB 2.397 40.880 38.460 0.038 0.000 1.170 345 Y HN 0.532 nan 8.280 nan 0.000 0.447 346 S N 3.834 119.620 115.700 0.144 0.000 2.599 346 S HA 0.736 5.206 4.470 -0.000 0.000 0.294 346 S C -1.018 173.625 174.600 0.073 0.000 1.094 346 S CA -0.816 57.434 58.200 0.085 0.000 0.931 346 S CB 0.770 63.993 63.200 0.039 0.000 1.093 346 S HN 0.576 nan 8.310 nan 0.000 0.488 347 M N 3.614 123.245 119.600 0.052 0.000 2.027 347 M HA 0.285 4.765 4.480 -0.000 0.000 0.329 347 M C -0.247 176.069 176.300 0.027 0.000 0.971 347 M CA -0.290 55.033 55.300 0.039 0.000 0.933 347 M CB 0.775 33.395 32.600 0.033 0.000 1.392 347 M HN 0.825 nan 8.290 nan 0.000 0.394 348 E N 1.623 121.835 120.200 0.021 0.000 2.585 348 E HA 0.207 4.556 4.350 -0.000 0.000 0.252 348 E C 1.067 177.673 176.600 0.010 0.000 0.981 348 E CA 1.377 57.784 56.400 0.012 0.000 0.943 348 E CB 0.388 30.092 29.700 0.007 0.000 0.923 348 E HN 0.942 nan 8.360 nan 0.000 0.486 349 G N 2.348 111.152 108.800 0.007 0.000 2.218 349 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 349 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 349 G C 0.524 175.431 174.900 0.011 0.000 0.994 349 G CA 0.083 45.185 45.100 0.003 0.000 0.637 349 G HN 0.516 nan 8.290 nan 0.000 0.505 350 V N -0.756 119.171 119.914 0.022 0.000 3.279 350 V HA 0.750 4.870 4.120 -0.000 0.000 0.213 350 V C 1.342 177.467 176.094 0.051 0.000 1.335 350 V CA 1.571 63.893 62.300 0.037 0.000 1.317 350 V CB 0.566 32.410 31.823 0.034 0.000 1.209 350 V HN 1.574 nan 8.190 nan 0.000 0.525 351 G N -0.514 108.311 108.800 0.042 0.000 2.490 351 G HA2 0.550 4.510 3.960 -0.000 0.000 0.308 351 G HA3 0.550 4.510 3.960 -0.000 0.000 0.308 351 G C -1.563 173.360 174.900 0.038 0.000 1.286 351 G CA 0.182 45.310 45.100 0.045 0.000 0.825 351 G HN 0.050 nan 8.290 nan 0.000 0.479 352 T N 1.032 115.606 114.554 0.034 0.000 2.952 352 T HA 0.571 4.921 4.350 -0.000 0.000 0.305 352 T C -1.879 172.843 174.700 0.036 0.000 1.064 352 T CA -0.611 61.511 62.100 0.037 0.000 1.008 352 T CB 2.064 70.941 68.868 0.016 0.000 1.078 352 T HN 0.370 nan 8.240 nan 0.000 0.459 353 D N 2.129 122.573 120.400 0.073 0.000 2.233 353 D HA 0.594 5.234 4.640 -0.000 0.000 0.240 353 D C -0.564 175.794 176.300 0.097 0.000 1.074 353 D CA -0.246 53.794 54.000 0.067 0.000 0.838 353 D CB 1.776 42.621 40.800 0.075 0.000 1.124 353 D HN 0.691 nan 8.370 nan 0.000 0.475 354 A N 2.269 125.099 122.820 0.017 0.000 2.303 354 A HA 0.612 4.932 4.320 -0.000 0.000 0.320 354 A C -0.656 176.903 177.584 -0.042 0.000 1.192 354 A CA -0.595 51.443 52.037 0.002 0.000 0.821 354 A CB 0.990 19.950 19.000 -0.067 0.000 1.188 354 A HN 0.323 nan 8.150 nan 0.000 0.492 355 V N 4.365 124.263 119.914 -0.025 0.000 2.482 355 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 355 V C -0.425 175.490 176.094 -0.299 0.000 1.026 355 V CA -0.172 62.004 62.300 -0.207 0.000 0.856 355 V CB 1.397 33.059 31.823 -0.269 0.000 1.001 355 V HN 0.794 nan 8.190 nan 0.000 0.424 356 I N 5.019 125.407 120.570 -0.302 0.000 2.331 356 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 356 I C -1.037 174.910 176.117 -0.284 0.000 0.998 356 I CA -0.472 60.714 61.300 -0.191 0.000 1.267 356 I CB 1.143 39.090 38.000 -0.087 0.000 1.386 356 I HN 0.495 nan 8.210 nan 0.000 0.476 357 Y N 6.789 127.119 120.300 0.050 0.000 2.328 357 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 357 Y C -0.274 175.656 175.900 0.050 0.000 0.966 357 Y CA -0.594 57.535 58.100 0.048 0.000 1.136 357 Y CB 1.269 39.768 38.460 0.064 0.000 1.170 357 Y HN 0.292 nan 8.280 nan 0.000 0.470 358 L N 3.937 125.267 121.223 0.178 0.000 2.381 358 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 358 L C -0.488 176.460 176.870 0.129 0.000 0.997 358 L CA -1.516 53.393 54.840 0.115 0.000 0.818 358 L CB 1.652 43.661 42.059 -0.082 0.000 1.310 358 L HN 0.345 nan 8.230 nan 0.000 0.416 359 K N 1.308 121.801 120.400 0.154 0.000 2.451 359 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 359 K C 0.745 177.394 176.600 0.081 0.000 1.020 359 K CA 0.116 56.472 56.287 0.115 0.000 1.008 359 K CB 1.431 34.000 32.500 0.115 0.000 0.917 359 K HN 0.786 nan 8.250 nan 0.000 0.478 360 A N 4.581 127.438 122.820 0.061 0.000 1.898 360 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 360 A C 0.845 178.443 177.584 0.024 0.000 1.181 360 A CA 0.978 53.039 52.037 0.042 0.000 0.620 360 A CB -0.201 18.824 19.000 0.040 0.000 0.819 360 A HN 0.596 nan 8.150 nan 0.000 0.442 361 L N 0.607 121.839 121.223 0.016 0.000 2.292 361 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 361 L C 1.371 178.214 176.870 -0.046 0.000 1.065 361 L CA -0.021 54.811 54.840 -0.013 0.000 0.806 361 L CB 1.566 43.617 42.059 -0.013 0.000 1.175 361 L HN 0.347 nan 8.230 nan 0.000 0.431 362 S N -0.857 114.797 115.700 -0.076 0.000 2.555 362 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 362 S C 1.507 175.975 174.600 -0.219 0.000 0.978 362 S CA 0.567 58.681 58.200 -0.143 0.000 0.934 362 S CB -0.215 62.900 63.200 -0.142 0.000 0.766 362 S HN 0.773 nan 8.310 nan 0.000 0.533 363 S N 1.166 116.759 115.700 -0.178 0.000 2.527 363 S HA 0.162 4.631 4.470 -0.000 0.000 0.222 363 S C 1.178 175.579 174.600 -0.331 0.000 0.985 363 S CA 0.124 58.187 58.200 -0.228 0.000 0.921 363 S CB -0.233 62.906 63.200 -0.102 0.000 0.772 363 S HN 0.641 nan 8.310 nan 0.000 0.529 364 E N 0.938 120.999 120.200 -0.233 0.000 2.526 364 E HA 0.227 4.577 4.350 -0.000 0.000 0.208 364 E C -0.374 176.153 176.600 -0.123 0.000 0.997 364 E CA -0.159 56.172 56.400 -0.116 0.000 0.961 364 E CB 0.616 30.332 29.700 0.025 0.000 1.030 364 E HN 0.269 nan 8.360 nan 0.000 0.483 365 S N 1.437 116.989 115.700 -0.248 0.000 3.965 365 S HA 0.233 4.703 4.470 -0.000 0.000 0.195 365 S C -0.431 174.146 174.600 -0.038 0.000 1.449 365 S CA -0.300 57.853 58.200 -0.078 0.000 0.965 365 S CB -0.454 62.657 63.200 -0.148 0.000 1.459 365 S HN 0.083 nan 8.310 nan 0.000 0.476 366 F N 2.200 122.258 119.950 0.180 0.000 2.399 366 F HA 0.211 4.738 4.527 0.000 0.000 0.342 366 F C 1.248 177.157 175.800 0.183 0.000 1.106 366 F CA -0.963 57.142 58.000 0.175 0.000 1.196 366 F CB 0.437 39.496 39.000 0.099 0.000 1.163 366 F HN 0.266 nan 8.300 nan 0.000 0.547 367 E N 1.749 122.145 120.200 0.325 0.000 2.442 367 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 367 E C -0.019 176.614 176.600 0.056 0.000 1.004 367 E CA 0.034 56.383 56.400 -0.084 0.000 0.928 367 E CB 0.569 30.312 29.700 0.072 0.000 0.937 367 E HN 0.388 nan 8.360 nan 0.000 0.446 368 R N 3.845 124.362 120.500 0.028 0.000 2.278 368 R HA 0.259 4.599 4.340 -0.000 0.000 0.322 368 R C -1.009 175.384 176.300 0.155 0.000 1.058 368 R CA -0.348 55.825 56.100 0.121 0.000 0.991 368 R CB 0.046 30.418 30.300 0.120 0.000 1.140 368 R HN 0.398 nan 8.270 nan 0.000 0.518 369 L N 5.403 126.707 121.223 0.135 0.000 2.325 369 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 369 L C -1.832 175.090 176.870 0.087 0.000 1.023 369 L CA -2.192 52.724 54.840 0.126 0.000 0.811 369 L CB 1.673 43.822 42.059 0.150 0.000 1.249 369 L HN 0.433 nan 8.230 nan 0.000 0.431 370 P HA 0.216 nan 4.420 nan 0.000 0.287 370 P C -0.833 176.528 177.300 0.102 0.000 1.281 370 P CA -0.258 62.872 63.100 0.049 0.000 0.781 370 P CB 1.629 33.330 31.700 0.001 0.000 0.903 371 V N 4.811 124.789 119.914 0.107 0.000 2.472 371 V HA 0.233 4.353 4.120 -0.000 0.000 0.290 371 V C 0.121 176.325 176.094 0.184 0.000 1.037 371 V CA -0.608 61.778 62.300 0.142 0.000 0.908 371 V CB 1.200 33.084 31.823 0.102 0.000 0.985 371 V HN 0.467 nan 8.190 nan 0.000 0.454 372 F N 6.828 126.849 119.950 0.119 0.000 2.406 372 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 372 F C 0.288 176.166 175.800 0.131 0.000 1.161 372 F CA -0.624 57.460 58.000 0.140 0.000 1.185 372 F CB -0.234 38.840 39.000 0.124 0.000 1.421 372 F HN 0.743 nan 8.300 nan 0.000 0.576 373 N N 2.621 121.084 118.700 -0.396 0.000 2.701 373 N HA 0.305 5.045 4.740 -0.000 0.000 0.290 373 N C 0.450 175.728 175.510 -0.386 0.000 1.338 373 N CA -0.905 51.946 53.050 -0.331 0.000 0.799 373 N CB 0.714 39.141 38.487 -0.100 0.000 1.491 373 N HN 0.091 nan 8.380 nan 0.000 0.540 374 K N -0.298 119.973 120.400 -0.216 0.000 2.209 374 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 374 K C 1.447 178.111 176.600 0.106 0.000 1.048 374 K CA 0.874 57.112 56.287 -0.081 0.000 0.940 374 K CB -0.321 32.095 32.500 -0.141 0.000 0.729 374 K HN 0.624 nan 8.250 nan 0.000 0.451 375 S N 0.452 116.188 115.700 0.060 0.000 2.370 375 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 375 S C 1.973 176.710 174.600 0.227 0.000 1.033 375 S CA 1.399 59.685 58.200 0.143 0.000 1.011 375 S CB -0.073 63.187 63.200 0.100 0.000 0.852 375 S HN 0.392 nan 8.310 nan 0.000 0.457 376 A N -0.065 122.838 122.820 0.138 0.000 1.930 376 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 376 A C 1.867 179.682 177.584 0.385 0.000 1.175 376 A CA 1.443 53.609 52.037 0.215 0.000 0.627 376 A CB -1.291 17.812 19.000 0.172 0.000 0.815 376 A HN 0.855 nan 8.150 nan 0.000 0.443 377 W N 0.692 122.029 121.300 0.063 0.000 2.342 377 W HA -0.204 4.456 4.660 -0.000 0.000 0.297 377 W C 2.275 178.926 176.519 0.220 0.000 1.213 377 W CA 1.978 59.418 57.345 0.157 0.000 1.251 377 W CB -0.116 29.328 29.460 -0.025 0.000 1.136 377 W HN 0.253 nan 8.180 nan 0.000 0.526 378 R N -1.112 119.634 120.500 0.410 0.000 2.127 378 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 378 R C 2.198 178.453 176.300 -0.076 0.000 1.134 378 R CA 1.855 58.063 56.100 0.179 0.000 0.975 378 R CB -0.666 29.760 30.300 0.211 0.000 0.865 378 R HN 0.444 nan 8.270 nan 0.000 0.447 379 H N -1.802 117.136 119.070 -0.220 0.000 2.395 379 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 379 H C 1.141 176.203 175.328 -0.443 0.000 1.070 379 H CA 1.244 57.003 56.048 -0.482 0.000 1.356 379 H CB 0.131 29.259 29.762 -1.056 0.000 1.401 379 H HN 0.310 nan 8.280 nan 0.000 0.524 380 Y N 0.330 120.553 120.300 -0.128 0.000 2.546 380 Y HA 0.062 4.612 4.550 -0.000 0.000 0.287 380 Y C 0.921 176.633 175.900 -0.313 0.000 1.158 380 Y CA 0.294 58.281 58.100 -0.188 0.000 1.307 380 Y CB 0.516 38.874 38.460 -0.170 0.000 1.036 380 Y HN -0.132 nan 8.280 nan 0.000 0.532 381 K N 1.269 121.476 120.400 -0.321 0.000 3.205 381 K HA 0.251 4.571 4.320 -0.000 0.000 0.202 381 K C -0.420 176.042 176.600 -0.231 0.000 1.160 381 K CA 0.049 56.088 56.287 -0.412 0.000 0.995 381 K CB 0.192 32.076 32.500 -1.027 0.000 1.041 381 K HN 0.120 nan 8.250 nan 0.000 0.507 382 T N -2.412 112.074 114.554 -0.113 0.000 2.824 382 T HA 0.290 4.640 4.350 -0.000 0.000 0.282 382 T C 0.135 174.849 174.700 0.023 0.000 0.993 382 T CA -0.649 61.415 62.100 -0.061 0.000 0.967 382 T CB 2.211 71.022 68.868 -0.095 0.000 0.960 382 T HN -0.013 nan 8.240 nan 0.000 0.441 383 T N 3.254 117.774 114.554 -0.057 0.000 2.913 383 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 383 T C -2.261 172.247 174.700 -0.320 0.000 1.008 383 T CA -1.463 60.537 62.100 -0.166 0.000 1.067 383 T CB -0.114 68.677 68.868 -0.129 0.000 0.996 383 T HN 0.457 nan 8.240 nan 0.000 0.513 384 P HA 0.206 nan 4.420 nan 0.000 0.269 384 P C -0.548 176.589 177.300 -0.271 0.000 1.211 384 P CA 0.148 62.900 63.100 -0.581 0.000 0.781 384 P CB 0.392 31.627 31.700 -0.776 0.000 0.877 385 E N -0.363 119.732 120.200 -0.174 0.000 2.433 385 E HA 0.629 4.979 4.350 -0.000 0.000 0.273 385 E C -0.952 175.606 176.600 -0.070 0.000 0.950 385 E CA -1.218 55.119 56.400 -0.105 0.000 0.796 385 E CB 1.833 31.487 29.700 -0.077 0.000 1.330 385 E HN 0.410 nan 8.360 nan 0.000 0.455 386 A N 1.018 123.806 122.820 -0.053 0.000 2.351 386 A HA 0.163 4.483 4.320 -0.000 0.000 0.257 386 A C -0.161 177.416 177.584 -0.012 0.000 1.087 386 A CA -0.194 51.824 52.037 -0.033 0.000 0.798 386 A CB 0.332 19.311 19.000 -0.035 0.000 1.033 386 A HN 0.559 nan 8.150 nan 0.000 0.488 387 D N -0.229 120.177 120.400 0.011 0.000 2.372 387 D HA 0.082 4.722 4.640 -0.000 0.000 0.243 387 D C 0.465 176.783 176.300 0.031 0.000 1.121 387 D CA -0.114 53.916 54.000 0.051 0.000 0.898 387 D CB 0.978 41.830 40.800 0.087 0.000 1.202 387 D HN 0.466 nan 8.370 nan 0.000 0.428 388 D N 1.655 122.100 120.400 0.075 0.000 2.224 388 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 388 D C -0.050 176.085 176.300 -0.276 0.000 0.965 388 D CA 0.754 54.733 54.000 -0.036 0.000 0.852 388 D CB 0.244 41.128 40.800 0.141 0.000 0.947 388 D HN 0.381 nan 8.370 nan 0.000 0.494 389 W N -0.078 121.219 121.300 -0.005 0.000 2.967 389 W HA 0.336 4.996 4.660 0.000 0.000 0.342 389 W C 0.347 176.864 176.519 -0.003 0.000 1.162 389 W CA -0.847 56.496 57.345 -0.003 0.000 1.085 389 W CB 0.217 29.677 29.460 0.001 0.000 1.460 389 W HN -0.376 nan 8.180 nan 0.000 0.584 390 S N 1.537 117.399 115.700 0.269 0.000 2.584 390 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 390 S C -0.415 174.262 174.600 0.128 0.000 1.346 390 S CA -0.224 58.064 58.200 0.146 0.000 1.018 390 S CB 0.329 63.604 63.200 0.126 0.000 0.899 390 S HN 0.452 nan 8.310 nan 0.000 0.542 391 N N 2.275 121.021 118.700 0.077 0.000 2.500 391 N HA 0.396 5.136 4.740 -0.000 0.000 0.291 391 N C -2.895 172.638 175.510 0.037 0.000 1.092 391 N CA -0.866 52.218 53.050 0.056 0.000 0.890 391 N CB 1.615 40.132 38.487 0.049 0.000 1.466 391 N HN 0.566 nan 8.380 nan 0.000 0.507 392 P HA 0.052 nan 4.420 nan 0.000 0.268 392 P C 0.123 177.432 177.300 0.015 0.000 1.208 392 P CA -0.048 63.065 63.100 0.022 0.000 0.777 392 P CB 0.585 32.297 31.700 0.019 0.000 0.875 393 S N 0.199 115.906 115.700 0.011 0.000 2.593 393 S HA 0.131 4.601 4.470 -0.000 0.000 0.269 393 S C 1.429 176.032 174.600 0.005 0.000 1.334 393 S CA 0.091 58.295 58.200 0.007 0.000 1.015 393 S CB 0.177 63.380 63.200 0.006 0.000 0.912 393 S HN 0.568 nan 8.310 nan 0.000 0.541 394 S N 1.592 117.293 115.700 0.002 0.000 2.501 394 S HA 0.202 4.672 4.470 -0.000 0.000 0.220 394 S C 0.126 174.726 174.600 -0.001 0.000 0.997 394 S CA 0.049 58.249 58.200 -0.001 0.000 0.919 394 S CB -0.261 62.937 63.200 -0.004 0.000 0.778 394 S HN 0.769 nan 8.310 nan 0.000 0.523 395 E N 2.191 122.391 120.200 -0.000 0.000 3.132 395 E HA 0.363 4.713 4.350 -0.000 0.000 0.241 395 E C -2.922 173.679 176.600 0.001 0.000 1.196 395 E CA -1.719 54.681 56.400 -0.000 0.000 0.869 395 E CB 1.184 30.883 29.700 -0.001 0.000 1.387 395 E HN 0.349 nan 8.360 nan 0.000 0.393 396 P HA 0.018 nan 4.420 nan 0.000 0.269 396 P C -0.310 176.992 177.300 0.003 0.000 1.209 396 P CA -0.440 62.662 63.100 0.004 0.000 0.776 396 P CB 0.571 32.275 31.700 0.005 0.000 0.876 397 R N 2.265 122.767 120.500 0.003 0.000 2.480 397 R HA -0.033 4.307 4.340 -0.000 0.000 0.303 397 R C -0.075 176.227 176.300 0.003 0.000 0.985 397 R CA 0.077 56.179 56.100 0.003 0.000 1.051 397 R CB -0.268 30.033 30.300 0.003 0.000 0.935 397 R HN 0.481 nan 8.270 nan 0.000 0.410 398 D N 3.371 123.772 120.400 0.002 0.000 2.383 398 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 398 D C -0.597 175.704 176.300 0.002 0.000 1.166 398 D CA -0.098 53.903 54.000 0.002 0.000 0.879 398 D CB 0.988 41.789 40.800 0.001 0.000 1.164 398 D HN 0.613 nan 8.370 nan 0.000 0.462 399 A N 3.819 126.641 122.820 0.003 0.000 2.491 399 A HA 0.502 4.822 4.320 -0.000 0.000 0.261 399 A C 0.272 177.858 177.584 0.002 0.000 1.101 399 A CA 0.221 52.260 52.037 0.003 0.000 0.772 399 A CB -0.482 18.520 19.000 0.003 0.000 1.043 399 A HN 0.825 nan 8.150 nan 0.000 0.501 400 S N 0.000 115.701 115.700 0.002 0.000 2.498 400 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 400 S CA 0.000 58.201 58.200 0.001 0.000 1.107 400 S CB 0.000 63.201 63.200 0.001 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517