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 1knz_1_A DATA FIRST_RESID 7 DATA SEQUENCE TQQMAVSIIN SSFEAAVVAA TSALENMGIE YDYQDIYSRV KNKFDFVMDD DATA SEQUENCE SGVKNNPIGK AITIDQALNN KFGSAIRNRN WLADTSRPAK LDEDVNKLRM DATA SEQUENCE MLXXXGIDQK MRVLNACFSV KRIPGKSSSI IKCTKLMRDK LERGEVEVDD DATA SEQUENCE SFVDEKM 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.695 174.700 -0.008 0.000 1.109 7 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 7 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 8 Q N 0.989 120.781 119.800 -0.013 0.000 2.124 8 Q HA -0.172 4.162 4.340 -0.009 0.000 0.202 8 Q C 2.100 178.098 176.000 -0.003 0.000 0.977 8 Q CA 1.973 57.770 55.803 -0.011 0.000 0.850 8 Q CB -0.049 28.679 28.738 -0.016 0.000 0.901 8 Q HN 0.355 nan 8.270 nan 0.000 0.429 9 Q N -0.063 119.736 119.800 -0.002 0.000 2.230 9 Q HA -0.016 4.318 4.340 -0.009 0.000 0.202 9 Q C 1.778 177.783 176.000 0.009 0.000 0.963 9 Q CA 1.507 57.312 55.803 0.004 0.000 0.866 9 Q CB 0.020 28.759 28.738 0.002 0.000 0.931 9 Q HN 0.494 nan 8.270 nan 0.000 0.452 10 M N -1.172 118.432 119.600 0.007 0.000 2.156 10 M HA -0.034 4.441 4.480 -0.009 0.000 0.264 10 M C 2.078 178.389 176.300 0.017 0.000 1.067 10 M CA 1.258 56.565 55.300 0.012 0.000 1.131 10 M CB -0.255 32.350 32.600 0.009 0.000 1.368 10 M HN 0.297 nan 8.290 nan 0.000 0.416 11 A N 0.017 122.846 122.820 0.014 0.000 1.883 11 A HA -0.130 4.184 4.320 -0.009 0.000 0.217 11 A C 2.208 179.811 177.584 0.031 0.000 1.186 11 A CA 1.749 53.798 52.037 0.020 0.000 0.624 11 A CB -1.095 17.911 19.000 0.010 0.000 0.822 11 A HN 0.290 nan 8.150 nan 0.000 0.444 12 V N -0.328 119.601 119.914 0.025 0.000 2.287 12 V HA -0.251 3.863 4.120 -0.009 0.000 0.248 12 V C 2.844 178.963 176.094 0.041 0.000 1.053 12 V CA 2.417 64.736 62.300 0.032 0.000 1.027 12 V CB -0.863 30.973 31.823 0.021 0.000 0.646 12 V HN 0.697 nan 8.190 nan 0.000 0.447 13 S N -0.426 115.293 115.700 0.033 0.000 2.359 13 S HA -0.192 4.272 4.470 -0.009 0.000 0.224 13 S C 1.932 176.557 174.600 0.042 0.000 1.035 13 S CA 1.986 60.207 58.200 0.035 0.000 1.018 13 S CB -0.392 62.824 63.200 0.026 0.000 0.876 13 S HN 0.508 nan 8.310 nan 0.000 0.448 14 I N 1.047 121.643 120.570 0.043 0.000 2.208 14 I HA -0.187 3.978 4.170 -0.009 0.000 0.245 14 I C 2.181 178.344 176.117 0.077 0.000 1.097 14 I CA 1.316 62.646 61.300 0.051 0.000 1.363 14 I CB -0.378 37.650 38.000 0.046 0.000 1.051 14 I HN 0.353 nan 8.210 nan 0.000 0.413 15 I N 0.680 121.308 120.570 0.097 0.000 2.226 15 I HA -0.304 3.861 4.170 -0.009 0.000 0.245 15 I C 2.048 178.245 176.117 0.134 0.000 1.100 15 I CA 1.596 62.998 61.300 0.171 0.000 1.374 15 I CB -0.454 37.648 38.000 0.170 0.000 1.057 15 I HN 0.272 nan 8.210 nan 0.000 0.413 16 N N 0.123 118.868 118.700 0.075 0.000 2.216 16 N HA -0.113 4.621 4.740 -0.009 0.000 0.183 16 N C 1.930 177.464 175.510 0.041 0.000 1.017 16 N CA 1.142 54.221 53.050 0.048 0.000 0.861 16 N CB -0.047 38.475 38.487 0.058 0.000 0.986 16 N HN 0.095 nan 8.380 nan 0.000 0.428 17 S N -0.734 114.986 115.700 0.034 0.000 2.399 17 S HA -0.132 4.332 4.470 -0.009 0.000 0.231 17 S C 1.982 176.568 174.600 -0.023 0.000 1.022 17 S CA 0.991 59.197 58.200 0.011 0.000 0.983 17 S CB -0.397 62.815 63.200 0.019 0.000 0.803 17 S HN 0.388 nan 8.310 nan 0.000 0.480 18 S N 0.825 116.524 115.700 -0.001 0.000 2.368 18 S HA -0.111 4.353 4.470 -0.009 0.000 0.224 18 S C 1.641 176.142 174.600 -0.164 0.000 1.029 18 S CA 1.085 59.289 58.200 0.007 0.000 0.988 18 S CB -0.474 62.831 63.200 0.176 0.000 0.838 18 S HN 0.533 nan 8.310 nan 0.000 0.462 19 F N 2.245 121.829 119.950 -0.610 0.000 2.134 19 F HA 0.025 4.538 4.527 -0.023 0.000 0.299 19 F C 2.143 177.696 175.800 -0.411 0.000 1.097 19 F CA 1.999 59.450 58.000 -0.915 0.000 1.264 19 F CB -0.730 37.620 39.000 -1.083 0.000 1.001 19 F HN 0.283 nan 8.300 nan 0.000 0.479 20 E N 0.238 120.160 120.200 -0.463 0.000 2.118 20 E HA -0.222 4.122 4.350 -0.009 0.000 0.195 20 E C 2.356 178.766 176.600 -0.318 0.000 0.992 20 E CA 1.072 57.230 56.400 -0.403 0.000 0.804 20 E CB -0.405 29.223 29.700 -0.119 0.000 0.741 20 E HN 0.531 nan 8.360 nan 0.000 0.458 21 A N 1.244 123.932 122.820 -0.220 0.000 1.930 21 A HA -0.047 4.268 4.320 -0.009 0.000 0.217 21 A C 2.354 179.844 177.584 -0.157 0.000 1.175 21 A CA 1.477 53.431 52.037 -0.137 0.000 0.627 21 A CB -0.454 18.504 19.000 -0.069 0.000 0.815 21 A HN 0.291 nan 8.150 nan 0.000 0.443 22 A N -0.506 122.190 122.820 -0.207 0.000 1.933 22 A HA 0.028 4.342 4.320 -0.009 0.000 0.218 22 A C 2.209 179.652 177.584 -0.234 0.000 1.175 22 A CA 1.750 53.691 52.037 -0.160 0.000 0.628 22 A CB -0.808 18.140 19.000 -0.087 0.000 0.814 22 A HN 0.359 nan 8.150 nan 0.000 0.444 23 V N -0.383 119.284 119.914 -0.412 0.000 2.307 23 V HA -0.201 3.914 4.120 -0.009 0.000 0.245 23 V C 2.538 178.523 176.094 -0.183 0.000 1.045 23 V CA 1.930 64.009 62.300 -0.368 0.000 1.024 23 V CB -0.754 30.749 31.823 -0.534 0.000 0.651 23 V HN 0.362 nan 8.190 nan 0.000 0.449 24 V N 0.423 120.251 119.914 -0.143 0.000 2.490 24 V HA -0.210 3.904 4.120 -0.009 0.000 0.250 24 V C 2.637 178.690 176.094 -0.069 0.000 1.061 24 V CA 1.794 64.056 62.300 -0.064 0.000 1.064 24 V CB -1.122 30.672 31.823 -0.048 0.000 0.670 24 V HN 0.543 nan 8.190 nan 0.000 0.461 25 A N 0.095 122.863 122.820 -0.087 0.000 1.872 25 A HA -0.008 4.306 4.320 -0.009 0.000 0.214 25 A C 2.430 179.964 177.584 -0.083 0.000 1.187 25 A CA 1.853 53.850 52.037 -0.067 0.000 0.614 25 A CB -0.709 18.257 19.000 -0.056 0.000 0.826 25 A HN 0.527 nan 8.150 nan 0.000 0.442 26 A N -1.435 121.316 122.820 -0.114 0.000 1.855 26 A HA -0.103 4.212 4.320 -0.009 0.000 0.215 26 A C 2.394 179.850 177.584 -0.214 0.000 1.191 26 A CA 2.403 54.356 52.037 -0.139 0.000 0.613 26 A CB -1.399 17.512 19.000 -0.148 0.000 0.829 26 A HN 0.442 nan 8.150 nan 0.000 0.442 27 T N 0.059 114.457 114.554 -0.259 0.000 2.720 27 T HA -0.170 4.175 4.350 -0.009 0.000 0.268 27 T C 2.200 176.761 174.700 -0.231 0.000 1.037 27 T CA 2.699 64.543 62.100 -0.427 0.000 1.144 27 T CB -0.463 68.288 68.868 -0.194 0.000 0.864 27 T HN 0.747 nan 8.240 nan 0.000 0.444 28 S N 0.512 116.165 115.700 -0.079 0.000 2.453 28 S HA 0.223 4.687 4.470 -0.009 0.000 0.231 28 S C 2.338 176.933 174.600 -0.008 0.000 1.005 28 S CA 0.915 59.113 58.200 -0.003 0.000 0.949 28 S CB -0.447 62.755 63.200 0.002 0.000 0.774 28 S HN 0.567 nan 8.310 nan 0.000 0.510 29 A N 2.034 124.826 122.820 -0.046 0.000 1.929 29 A HA 0.207 4.521 4.320 -0.009 0.000 0.216 29 A C 2.217 179.792 177.584 -0.014 0.000 1.176 29 A CA 0.964 52.983 52.037 -0.028 0.000 0.628 29 A CB -0.600 18.375 19.000 -0.041 0.000 0.816 29 A HN 0.463 nan 8.150 nan 0.000 0.444 30 L N 0.082 121.276 121.223 -0.049 0.000 1.994 30 L HA -0.180 4.154 4.340 -0.009 0.000 0.208 30 L C 2.491 179.438 176.870 0.128 0.000 1.071 30 L CA 2.383 57.234 54.840 0.019 0.000 0.745 30 L CB -1.551 40.478 42.059 -0.049 0.000 0.892 30 L HN 0.689 nan 8.230 nan 0.000 0.431 31 E N 0.170 120.491 120.200 0.202 0.000 2.058 31 E HA -0.302 4.042 4.350 -0.009 0.000 0.194 31 E C 1.887 178.548 176.600 0.101 0.000 0.997 31 E CA 1.684 58.208 56.400 0.205 0.000 0.801 31 E CB -0.077 29.763 29.700 0.233 0.000 0.746 31 E HN 0.387 nan 8.360 nan 0.000 0.450 32 N N -0.453 118.289 118.700 0.069 0.000 2.443 32 N HA -0.107 4.627 4.740 -0.009 0.000 0.184 32 N C 1.205 176.738 175.510 0.037 0.000 1.037 32 N CA 1.032 54.108 53.050 0.043 0.000 0.896 32 N CB 0.059 38.563 38.487 0.028 0.000 0.959 32 N HN 0.248 nan 8.380 nan 0.000 0.442 33 M N -1.515 118.112 119.600 0.044 0.000 2.356 33 M HA 0.263 4.737 4.480 -0.009 0.000 0.262 33 M C 0.810 177.135 176.300 0.042 0.000 1.097 33 M CA 0.191 55.513 55.300 0.036 0.000 0.991 33 M CB 0.637 33.255 32.600 0.030 0.000 1.450 33 M HN 0.164 nan 8.290 nan 0.000 0.495 34 G N 2.302 111.134 108.800 0.053 0.000 2.198 34 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.260 34 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.260 34 G C -0.112 174.823 174.900 0.057 0.000 1.025 34 G CA -0.022 45.106 45.100 0.048 0.000 0.769 34 G HN 0.510 nan 8.290 nan 0.000 0.507 35 I N 0.870 121.494 120.570 0.089 0.000 2.354 35 I HA 0.606 4.770 4.170 -0.009 0.000 0.292 35 I C 0.876 177.089 176.117 0.160 0.000 0.989 35 I CA -0.251 61.111 61.300 0.103 0.000 1.188 35 I CB 1.233 39.292 38.000 0.098 0.000 1.342 35 I HN 0.344 nan 8.210 nan 0.000 0.457 36 E N 6.536 126.794 120.200 0.096 0.000 2.408 36 E HA 0.374 4.719 4.350 -0.009 0.000 0.259 36 E C -1.010 175.685 176.600 0.158 0.000 1.110 36 E CA 0.144 56.572 56.400 0.046 0.000 0.929 36 E CB 0.896 30.597 29.700 0.001 0.000 0.971 36 E HN 0.606 nan 8.360 nan 0.000 0.438 37 Y N -1.699 118.620 120.300 0.031 0.000 2.638 37 Y HA 0.454 5.000 4.550 -0.006 0.000 0.334 37 Y C -1.381 174.551 175.900 0.053 0.000 1.182 37 Y CA -1.370 56.752 58.100 0.037 0.000 1.102 37 Y CB 1.133 39.616 38.460 0.038 0.000 1.343 37 Y HN 0.509 nan 8.280 nan 0.000 0.463 38 D N 2.244 122.792 120.400 0.247 0.000 2.233 38 D HA 0.077 4.711 4.640 -0.009 0.000 0.240 38 D C 0.306 176.815 176.300 0.349 0.000 1.074 38 D CA -0.355 53.755 54.000 0.185 0.000 0.838 38 D CB 1.111 41.979 40.800 0.112 0.000 1.124 38 D HN 0.779 nan 8.370 nan 0.000 0.475 39 Y N 4.281 124.731 120.300 0.249 0.000 2.062 39 Y HA -0.339 4.205 4.550 -0.010 0.000 0.276 39 Y C 2.074 178.093 175.900 0.199 0.000 1.189 39 Y CA 2.009 60.268 58.100 0.266 0.000 1.130 39 Y CB 0.025 38.577 38.460 0.154 0.000 0.959 39 Y HN 0.469 nan 8.280 nan 0.000 0.499 40 Q N 0.018 119.844 119.800 0.044 0.000 2.096 40 Q HA -0.240 4.095 4.340 -0.009 0.000 0.204 40 Q C 2.007 178.009 176.000 0.003 0.000 0.982 40 Q CA 1.983 57.761 55.803 -0.042 0.000 0.850 40 Q CB -0.831 27.936 28.738 0.047 0.000 0.901 40 Q HN 0.671 nan 8.270 nan 0.000 0.422 41 D N 0.412 120.842 120.400 0.049 0.000 2.087 41 D HA -0.140 4.494 4.640 -0.009 0.000 0.192 41 D C 1.923 178.238 176.300 0.026 0.000 0.993 41 D CA 1.259 55.291 54.000 0.053 0.000 0.828 41 D CB -0.227 40.619 40.800 0.077 0.000 0.968 41 D HN 0.205 nan 8.370 nan 0.000 0.448 42 I N -0.496 120.080 120.570 0.009 0.000 2.286 42 I HA -0.244 3.920 4.170 -0.009 0.000 0.248 42 I C 2.078 178.139 176.117 -0.093 0.000 1.115 42 I CA 0.896 62.158 61.300 -0.063 0.000 1.392 42 I CB -0.454 37.458 38.000 -0.147 0.000 1.065 42 I HN 0.191 nan 8.210 nan 0.000 0.418 43 Y N 1.031 121.151 120.300 -0.300 0.000 2.181 43 Y HA -0.308 4.241 4.550 -0.002 0.000 0.288 43 Y C 2.958 178.834 175.900 -0.041 0.000 1.146 43 Y CA 2.040 59.968 58.100 -0.287 0.000 1.164 43 Y CB -0.182 37.949 38.460 -0.549 0.000 0.982 43 Y HN 0.053 nan 8.280 nan 0.000 0.515 44 S N -0.194 115.588 115.700 0.136 0.000 2.355 44 S HA -0.189 4.276 4.470 -0.009 0.000 0.222 44 S C 2.115 176.738 174.600 0.039 0.000 1.031 44 S CA 1.461 59.726 58.200 0.108 0.000 0.993 44 S CB -0.260 62.998 63.200 0.098 0.000 0.859 44 S HN 0.519 nan 8.310 nan 0.000 0.453 45 R N 0.089 120.599 120.500 0.018 0.000 2.080 45 R HA -0.059 4.276 4.340 -0.009 0.000 0.236 45 R C 2.269 178.583 176.300 0.024 0.000 1.137 45 R CA 1.754 57.860 56.100 0.010 0.000 0.943 45 R CB -0.733 29.565 30.300 -0.004 0.000 0.846 45 R HN 0.313 nan 8.270 nan 0.000 0.431 46 V N 1.494 121.411 119.914 0.006 0.000 2.490 46 V HA -0.234 3.880 4.120 -0.009 0.000 0.250 46 V C 2.416 178.636 176.094 0.209 0.000 1.061 46 V CA 1.479 63.812 62.300 0.055 0.000 1.064 46 V CB -0.430 31.349 31.823 -0.074 0.000 0.670 46 V HN 0.248 nan 8.190 nan 0.000 0.461 47 K N 0.241 120.743 120.400 0.171 0.000 2.103 47 K HA -0.110 4.205 4.320 -0.009 0.000 0.204 47 K C 1.953 178.588 176.600 0.059 0.000 1.052 47 K CA 1.062 57.391 56.287 0.070 0.000 0.945 47 K CB -0.310 32.102 32.500 -0.147 0.000 0.722 47 K HN 0.482 nan 8.250 nan 0.000 0.443 48 N N 1.114 119.854 118.700 0.066 0.000 2.106 48 N HA -0.164 4.570 4.740 -0.009 0.000 0.188 48 N C 1.814 177.399 175.510 0.126 0.000 1.029 48 N CA 1.064 54.155 53.050 0.069 0.000 0.848 48 N CB -0.115 38.388 38.487 0.027 0.000 1.007 48 N HN 0.176 nan 8.380 nan 0.000 0.423 49 K N 0.558 121.034 120.400 0.126 0.000 2.026 49 K HA -0.083 4.232 4.320 -0.009 0.000 0.208 49 K C 2.001 178.716 176.600 0.191 0.000 1.048 49 K CA 0.904 57.283 56.287 0.154 0.000 0.929 49 K CB -0.383 32.187 32.500 0.117 0.000 0.713 49 K HN 0.030 nan 8.250 nan 0.000 0.439 50 F N 1.618 121.620 119.950 0.087 0.000 2.075 50 F HA -0.196 4.333 4.527 0.003 0.000 0.297 50 F C 1.582 177.396 175.800 0.023 0.000 1.113 50 F CA 1.955 60.000 58.000 0.074 0.000 1.218 50 F CB -0.222 38.866 39.000 0.146 0.000 0.984 50 F HN 0.131 nan 8.300 nan 0.000 0.472 51 D N -0.252 120.253 120.400 0.175 0.000 2.144 51 D HA -0.214 4.420 4.640 -0.009 0.000 0.199 51 D C 1.992 178.294 176.300 0.004 0.000 0.984 51 D CA 1.339 55.374 54.000 0.058 0.000 0.834 51 D CB -0.668 40.164 40.800 0.053 0.000 0.955 51 D HN 0.348 nan 8.370 nan 0.000 0.465 52 F N 0.913 120.827 119.950 -0.060 0.000 2.163 52 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 52 F C 2.158 177.898 175.800 -0.099 0.000 1.094 52 F CA 0.852 58.814 58.000 -0.063 0.000 1.290 52 F CB -0.278 38.700 39.000 -0.038 0.000 1.017 52 F HN -0.216 nan 8.300 nan 0.000 0.483 53 V N 0.522 120.380 119.914 -0.094 0.000 2.295 53 V HA -0.374 3.741 4.120 -0.009 0.000 0.246 53 V C 2.967 178.863 176.094 -0.329 0.000 1.049 53 V CA 2.654 64.829 62.300 -0.209 0.000 1.024 53 V CB -1.225 30.517 31.823 -0.135 0.000 0.648 53 V HN 0.485 nan 8.190 nan 0.000 0.447 54 M N -0.081 119.272 119.600 -0.411 0.000 2.213 54 M HA -0.176 4.299 4.480 -0.009 0.000 0.263 54 M C 1.959 178.099 176.300 -0.267 0.000 1.062 54 M CA 2.816 57.887 55.300 -0.381 0.000 1.105 54 M CB -1.216 31.093 32.600 -0.485 0.000 1.385 54 M HN 0.579 nan 8.290 nan 0.000 0.417 55 D N -0.404 119.832 120.400 -0.272 0.000 2.144 55 D HA -0.139 4.495 4.640 -0.009 0.000 0.207 55 D C 1.820 177.939 176.300 -0.301 0.000 0.970 55 D CA 1.667 55.524 54.000 -0.239 0.000 0.853 55 D CB -0.464 40.219 40.800 -0.196 0.000 1.007 55 D HN 0.604 nan 8.370 nan 0.000 0.469 56 D N -0.696 119.406 120.400 -0.498 0.000 2.178 56 D HA -0.132 4.502 4.640 -0.009 0.000 0.201 56 D C 1.889 178.005 176.300 -0.308 0.000 0.980 56 D CA 1.792 55.481 54.000 -0.519 0.000 0.842 56 D CB -0.098 40.099 40.800 -1.006 0.000 0.948 56 D HN 0.210 nan 8.370 nan 0.000 0.472 57 S N -1.479 114.059 115.700 -0.270 0.000 2.489 57 S HA 0.135 4.599 4.470 -0.009 0.000 0.228 57 S C 2.029 176.547 174.600 -0.136 0.000 0.995 57 S CA 0.797 58.892 58.200 -0.174 0.000 0.934 57 S CB -0.189 62.916 63.200 -0.159 0.000 0.771 57 S HN 0.493 nan 8.310 nan 0.000 0.522 58 G N 0.309 109.020 108.800 -0.148 0.000 2.179 58 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.260 58 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.260 58 G C 0.768 175.607 174.900 -0.102 0.000 0.977 58 G CA 0.350 45.382 45.100 -0.114 0.000 0.641 58 G HN 0.608 nan 8.290 nan 0.000 0.533 59 V N 0.729 120.575 119.914 -0.113 0.000 2.515 59 V HA -0.106 4.009 4.120 -0.009 0.000 0.250 59 V C 2.714 178.755 176.094 -0.088 0.000 1.058 59 V CA 2.859 65.102 62.300 -0.094 0.000 1.064 59 V CB -0.212 31.550 31.823 -0.102 0.000 0.675 59 V HN 0.586 nan 8.190 nan 0.000 0.461 60 K N 0.440 120.777 120.400 -0.105 0.000 2.063 60 K HA -0.215 4.100 4.320 -0.009 0.000 0.208 60 K C 1.964 178.529 176.600 -0.058 0.000 1.048 60 K CA 1.877 58.119 56.287 -0.075 0.000 0.928 60 K CB -0.161 32.291 32.500 -0.079 0.000 0.713 60 K HN 0.423 nan 8.250 nan 0.000 0.442 61 N N 1.048 119.707 118.700 -0.069 0.000 2.289 61 N HA -0.182 4.552 4.740 -0.009 0.000 0.184 61 N C 1.420 176.890 175.510 -0.065 0.000 1.016 61 N CA 0.856 53.868 53.050 -0.064 0.000 0.872 61 N CB -0.508 37.937 38.487 -0.070 0.000 0.973 61 N HN 0.371 nan 8.380 nan 0.000 0.433 62 N N 0.741 119.400 118.700 -0.068 0.000 2.039 62 N HA -0.067 4.667 4.740 -0.009 0.000 0.193 62 N C -1.093 174.384 175.510 -0.055 0.000 1.044 62 N CA 1.191 54.199 53.050 -0.070 0.000 0.847 62 N CB -0.380 38.070 38.487 -0.061 0.000 1.030 62 N HN 0.110 nan 8.380 nan 0.000 0.422 63 P HA 0.029 nan 4.420 nan 0.000 0.218 63 P C 1.482 178.769 177.300 -0.022 0.000 1.152 63 P CA 0.823 63.911 63.100 -0.021 0.000 0.826 63 P CB 0.123 31.820 31.700 -0.005 0.000 0.790 64 I N -0.923 119.632 120.570 -0.025 0.000 2.394 64 I HA -0.148 4.016 4.170 -0.009 0.000 0.251 64 I C 2.335 178.431 176.117 -0.035 0.000 1.136 64 I CA 1.586 62.872 61.300 -0.024 0.000 1.425 64 I CB -0.934 37.053 38.000 -0.023 0.000 1.079 64 I HN 0.023 nan 8.210 nan 0.000 0.425 65 G N 0.800 109.571 108.800 -0.047 0.000 2.402 65 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.216 65 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.216 65 G C 1.735 176.599 174.900 -0.059 0.000 1.162 65 G CA 0.430 45.495 45.100 -0.059 0.000 0.777 65 G HN 0.294 nan 8.290 nan 0.000 0.539 66 K N 0.563 120.930 120.400 -0.054 0.000 2.097 66 K HA 0.111 4.426 4.320 -0.009 0.000 0.205 66 K C 2.912 179.491 176.600 -0.034 0.000 1.050 66 K CA 0.895 57.154 56.287 -0.046 0.000 0.938 66 K CB -0.184 32.296 32.500 -0.033 0.000 0.718 66 K HN 0.252 nan 8.250 nan 0.000 0.442 67 A N 1.434 124.237 122.820 -0.028 0.000 1.933 67 A HA -0.150 4.165 4.320 -0.009 0.000 0.218 67 A C 2.086 179.650 177.584 -0.034 0.000 1.175 67 A CA 1.290 53.313 52.037 -0.024 0.000 0.628 67 A CB -0.596 18.394 19.000 -0.016 0.000 0.814 67 A HN 0.186 nan 8.150 nan 0.000 0.444 68 I N 0.018 120.565 120.570 -0.039 0.000 2.361 68 I HA -0.208 3.956 4.170 -0.009 0.000 0.251 68 I C 2.811 178.895 176.117 -0.056 0.000 1.133 68 I CA 1.779 63.052 61.300 -0.045 0.000 1.413 68 I CB -0.378 37.595 38.000 -0.044 0.000 1.073 68 I HN 0.569 nan 8.210 nan 0.000 0.424 69 T N -0.634 113.887 114.554 -0.056 0.000 2.985 69 T HA -0.009 4.336 4.350 -0.009 0.000 0.266 69 T C 1.826 176.480 174.700 -0.076 0.000 1.076 69 T CA 0.618 62.680 62.100 -0.063 0.000 1.135 69 T CB -0.314 68.523 68.868 -0.053 0.000 0.890 69 T HN 0.234 nan 8.240 nan 0.000 0.480 70 I N 1.607 122.141 120.570 -0.061 0.000 2.142 70 I HA -0.143 4.021 4.170 -0.009 0.000 0.240 70 I C 2.580 178.637 176.117 -0.099 0.000 1.078 70 I CA 1.643 62.902 61.300 -0.069 0.000 1.343 70 I CB -0.448 37.529 38.000 -0.038 0.000 1.046 70 I HN 0.218 nan 8.210 nan 0.000 0.405 71 D N 0.640 120.993 120.400 -0.078 0.000 2.133 71 D HA -0.235 4.399 4.640 -0.009 0.000 0.192 71 D C 2.242 178.473 176.300 -0.116 0.000 1.001 71 D CA 1.463 55.415 54.000 -0.081 0.000 0.844 71 D CB -0.291 40.474 40.800 -0.058 0.000 0.944 71 D HN 0.474 nan 8.370 nan 0.000 0.447 72 Q N 0.211 119.937 119.800 -0.123 0.000 2.030 72 Q HA -0.110 4.225 4.340 -0.009 0.000 0.204 72 Q C 2.280 178.115 176.000 -0.275 0.000 0.986 72 Q CA 1.447 57.159 55.803 -0.151 0.000 0.843 72 Q CB -0.197 28.471 28.738 -0.117 0.000 0.904 72 Q HN 0.228 nan 8.270 nan 0.000 0.420 73 A N 0.716 123.321 122.820 -0.358 0.000 2.076 73 A HA -0.141 4.173 4.320 -0.009 0.000 0.220 73 A C 1.978 179.142 177.584 -0.700 0.000 1.160 73 A CA 1.036 52.619 52.037 -0.757 0.000 0.653 73 A CB -0.510 18.168 19.000 -0.538 0.000 0.801 73 A HN 0.290 nan 8.150 nan 0.000 0.455 74 L N -0.665 120.360 121.223 -0.330 0.000 2.313 74 L HA -0.015 4.319 4.340 -0.009 0.000 0.214 74 L C 1.899 178.676 176.870 -0.155 0.000 1.119 74 L CA 0.678 55.404 54.840 -0.191 0.000 0.809 74 L CB -0.209 41.787 42.059 -0.105 0.000 0.933 74 L HN 0.439 nan 8.230 nan 0.000 0.449 75 N N 0.497 119.091 118.700 -0.176 0.000 2.295 75 N HA -0.067 4.668 4.740 -0.009 0.000 0.221 75 N C -0.111 175.335 175.510 -0.107 0.000 1.129 75 N CA 0.101 53.087 53.050 -0.108 0.000 0.836 75 N CB 0.177 38.613 38.487 -0.084 0.000 1.040 75 N HN 0.241 nan 8.380 nan 0.000 0.494 76 N N 0.501 119.088 118.700 -0.188 0.000 2.776 76 N HA -0.157 4.577 4.740 -0.009 0.000 0.250 76 N C -1.090 174.405 175.510 -0.026 0.000 1.112 76 N CA 0.743 53.763 53.050 -0.051 0.000 0.733 76 N CB -1.093 37.464 38.487 0.115 0.000 1.097 76 N HN 0.491 nan 8.380 nan 0.000 0.558 77 K N 0.196 120.463 120.400 -0.222 0.000 2.499 77 K HA 0.262 4.576 4.320 -0.009 0.000 0.215 77 K C 0.248 176.764 176.600 -0.140 0.000 1.041 77 K CA -0.384 55.857 56.287 -0.077 0.000 1.031 77 K CB -0.018 32.439 32.500 -0.072 0.000 1.479 77 K HN -0.019 nan 8.250 nan 0.000 0.518 78 F N 0.563 120.514 119.950 0.001 0.000 2.802 78 F HA 0.011 4.533 4.527 -0.009 0.000 0.300 78 F C 2.162 177.963 175.800 0.002 0.000 1.168 78 F CA 0.167 58.169 58.000 0.002 0.000 1.433 78 F CB -0.252 38.751 39.000 0.005 0.000 1.115 78 F HN 0.612 nan 8.300 nan 0.000 0.582 79 G N -0.323 108.561 108.800 0.141 0.000 2.599 79 G HA2 -0.381 3.573 3.960 -0.009 0.000 0.219 79 G HA3 -0.381 3.573 3.960 -0.009 0.000 0.219 79 G C 2.034 176.968 174.900 0.057 0.000 1.193 79 G CA 1.488 46.638 45.100 0.083 0.000 0.778 79 G HN 0.382 nan 8.290 nan 0.000 0.589 80 S N 0.446 116.160 115.700 0.023 0.000 2.368 80 S HA 0.081 4.545 4.470 -0.009 0.000 0.224 80 S C 2.750 177.364 174.600 0.023 0.000 1.029 80 S CA 1.493 59.694 58.200 0.002 0.000 0.988 80 S CB -0.459 62.722 63.200 -0.031 0.000 0.838 80 S HN 0.634 nan 8.310 nan 0.000 0.462 81 A N 1.143 123.990 122.820 0.046 0.000 1.933 81 A HA 0.003 4.318 4.320 -0.009 0.000 0.218 81 A C 2.054 179.704 177.584 0.109 0.000 1.175 81 A CA 1.234 53.319 52.037 0.080 0.000 0.628 81 A CB -0.653 18.417 19.000 0.117 0.000 0.814 81 A HN 0.597 nan 8.150 nan 0.000 0.444 82 I N -1.090 119.555 120.570 0.125 0.000 2.252 82 I HA -0.231 3.933 4.170 -0.009 0.000 0.245 82 I C 2.720 178.889 176.117 0.087 0.000 1.102 82 I CA 1.529 62.892 61.300 0.104 0.000 1.385 82 I CB -0.268 37.790 38.000 0.097 0.000 1.064 82 I HN 0.392 nan 8.210 nan 0.000 0.414 83 R N 1.144 121.687 120.500 0.072 0.000 2.092 83 R HA -0.229 4.106 4.340 -0.009 0.000 0.231 83 R C 2.032 178.394 176.300 0.102 0.000 1.119 83 R CA 2.092 58.232 56.100 0.068 0.000 0.970 83 R CB -0.294 30.020 30.300 0.023 0.000 0.864 83 R HN 0.330 nan 8.270 nan 0.000 0.440 84 N N 0.512 119.263 118.700 0.086 0.000 2.120 84 N HA -0.213 4.521 4.740 -0.009 0.000 0.188 84 N C 1.942 177.572 175.510 0.201 0.000 1.024 84 N CA 1.475 54.603 53.050 0.131 0.000 0.852 84 N CB -0.082 38.455 38.487 0.083 0.000 1.003 84 N HN 0.173 nan 8.380 nan 0.000 0.424 85 R N -0.030 120.554 120.500 0.140 0.000 2.075 85 R HA -0.003 4.332 4.340 -0.009 0.000 0.232 85 R C 1.383 177.753 176.300 0.117 0.000 1.126 85 R CA 1.368 57.539 56.100 0.117 0.000 0.963 85 R CB -0.162 30.188 30.300 0.084 0.000 0.858 85 R HN 0.307 nan 8.270 nan 0.000 0.435 86 N N -0.051 118.724 118.700 0.125 0.000 2.188 86 N HA -0.198 4.536 4.740 -0.009 0.000 0.184 86 N C 1.216 176.818 175.510 0.153 0.000 1.018 86 N CA 1.233 54.350 53.050 0.111 0.000 0.858 86 N CB -0.452 38.096 38.487 0.101 0.000 0.989 86 N HN 0.343 nan 8.380 nan 0.000 0.426 87 W N 2.048 123.351 121.300 0.006 0.000 2.354 87 W HA -0.014 4.635 4.660 -0.019 0.000 0.315 87 W C 1.939 178.459 176.519 0.001 0.000 1.206 87 W CA 1.038 58.384 57.345 0.002 0.000 1.290 87 W CB -0.608 28.852 29.460 0.002 0.000 1.152 87 W HN -0.046 nan 8.180 nan 0.000 0.489 88 L N 0.570 121.842 121.223 0.082 0.000 2.191 88 L HA -0.151 4.183 4.340 -0.009 0.000 0.212 88 L C 2.492 179.281 176.870 -0.136 0.000 1.103 88 L CA 1.285 56.046 54.840 -0.131 0.000 0.769 88 L CB -1.084 41.006 42.059 0.052 0.000 0.908 88 L HN 0.142 nan 8.230 nan 0.000 0.438 89 A N -1.729 121.058 122.820 -0.055 0.000 2.132 89 A HA -0.020 4.294 4.320 -0.009 0.000 0.213 89 A C 0.544 178.086 177.584 -0.070 0.000 1.154 89 A CA -0.053 51.955 52.037 -0.049 0.000 0.753 89 A CB -0.223 18.773 19.000 -0.007 0.000 0.826 89 A HN 0.190 nan 8.150 nan 0.000 0.469 90 D N 1.004 121.347 120.400 -0.094 0.000 2.571 90 D HA 0.024 4.658 4.640 -0.009 0.000 0.231 90 D C 1.726 177.966 176.300 -0.100 0.000 1.133 90 D CA 1.193 55.140 54.000 -0.089 0.000 0.862 90 D CB 0.893 41.623 40.800 -0.116 0.000 1.179 90 D HN 0.444 nan 8.370 nan 0.000 0.474 91 T N -0.979 113.535 114.554 -0.066 0.000 2.849 91 T HA -0.145 4.200 4.350 -0.009 0.000 0.270 91 T C 1.457 176.113 174.700 -0.074 0.000 1.066 91 T CA 0.933 62.996 62.100 -0.061 0.000 1.130 91 T CB 0.050 68.894 68.868 -0.040 0.000 0.864 91 T HN 0.162 nan 8.240 nan 0.000 0.481 92 S N 0.355 116.006 115.700 -0.082 0.000 2.557 92 S HA 0.326 4.790 4.470 -0.009 0.000 0.223 92 S C 1.647 176.168 174.600 -0.131 0.000 0.969 92 S CA -0.430 57.719 58.200 -0.085 0.000 0.927 92 S CB 0.122 63.287 63.200 -0.058 0.000 0.806 92 S HN 0.402 nan 8.310 nan 0.000 0.489 93 R N 3.107 123.487 120.500 -0.199 0.000 2.080 93 R HA -0.047 4.288 4.340 -0.009 0.000 0.236 93 R C -1.266 174.880 176.300 -0.257 0.000 1.137 93 R CA 1.970 57.872 56.100 -0.330 0.000 0.943 93 R CB -1.488 28.523 30.300 -0.482 0.000 0.846 93 R HN 0.228 nan 8.270 nan 0.000 0.431 94 P HA -0.077 nan 4.420 nan 0.000 0.216 94 P C 0.653 177.894 177.300 -0.098 0.000 1.150 94 P CA 1.973 64.992 63.100 -0.135 0.000 0.837 94 P CB -0.127 31.511 31.700 -0.103 0.000 0.786 95 A N -0.220 122.547 122.820 -0.088 0.000 1.898 95 A HA -0.183 4.132 4.320 -0.009 0.000 0.216 95 A C 2.103 179.653 177.584 -0.056 0.000 1.181 95 A CA 1.514 53.514 52.037 -0.062 0.000 0.620 95 A CB -0.878 18.091 19.000 -0.053 0.000 0.819 95 A HN 0.015 nan 8.150 nan 0.000 0.442 96 K N -0.004 120.354 120.400 -0.069 0.000 2.026 96 K HA -0.014 4.300 4.320 -0.009 0.000 0.208 96 K C 1.907 178.486 176.600 -0.035 0.000 1.048 96 K CA 1.187 57.446 56.287 -0.046 0.000 0.929 96 K CB -0.763 31.709 32.500 -0.047 0.000 0.713 96 K HN 0.546 nan 8.250 nan 0.000 0.439 97 L N 1.069 122.254 121.223 -0.064 0.000 2.093 97 L HA -0.165 4.170 4.340 -0.009 0.000 0.208 97 L C 2.143 178.998 176.870 -0.025 0.000 1.085 97 L CA 0.992 55.812 54.840 -0.034 0.000 0.755 97 L CB -0.399 41.618 42.059 -0.069 0.000 0.904 97 L HN 0.136 nan 8.230 nan 0.000 0.435 98 D N 0.287 120.664 120.400 -0.038 0.000 2.117 98 D HA -0.186 4.448 4.640 -0.009 0.000 0.197 98 D C 2.071 178.359 176.300 -0.018 0.000 0.987 98 D CA 1.276 55.260 54.000 -0.027 0.000 0.829 98 D CB 0.092 40.873 40.800 -0.032 0.000 0.961 98 D HN 0.433 nan 8.370 nan 0.000 0.460 99 E N 0.394 120.583 120.200 -0.019 0.000 2.106 99 E HA -0.160 4.184 4.350 -0.009 0.000 0.192 99 E C 1.700 178.296 176.600 -0.008 0.000 0.984 99 E CA 0.636 57.028 56.400 -0.014 0.000 0.806 99 E CB 0.077 29.769 29.700 -0.015 0.000 0.750 99 E HN 0.200 nan 8.360 nan 0.000 0.458 100 D N 0.654 121.053 120.400 -0.003 0.000 2.078 100 D HA -0.131 4.504 4.640 -0.009 0.000 0.193 100 D C 2.064 178.365 176.300 0.002 0.000 0.990 100 D CA 0.868 54.871 54.000 0.005 0.000 0.827 100 D CB -0.087 40.726 40.800 0.021 0.000 0.975 100 D HN -0.048 nan 8.370 nan 0.000 0.451 101 V N 1.093 121.008 119.914 0.002 0.000 2.392 101 V HA -0.306 3.808 4.120 -0.009 0.000 0.249 101 V C 2.623 178.715 176.094 -0.003 0.000 1.059 101 V CA 2.428 64.729 62.300 0.001 0.000 1.051 101 V CB -1.500 30.322 31.823 -0.001 0.000 0.658 101 V HN 0.468 nan 8.190 nan 0.000 0.455 102 N N -0.116 118.581 118.700 -0.005 0.000 2.120 102 N HA -0.223 4.511 4.740 -0.009 0.000 0.188 102 N C 1.897 177.404 175.510 -0.005 0.000 1.024 102 N CA 1.575 54.622 53.050 -0.006 0.000 0.852 102 N CB -0.448 38.034 38.487 -0.008 0.000 1.003 102 N HN 0.435 nan 8.380 nan 0.000 0.424 103 K N 0.336 120.732 120.400 -0.006 0.000 2.032 103 K HA 0.025 4.340 4.320 -0.009 0.000 0.209 103 K C 2.138 178.735 176.600 -0.005 0.000 1.048 103 K CA 0.973 57.255 56.287 -0.007 0.000 0.927 103 K CB -0.577 31.918 32.500 -0.009 0.000 0.712 103 K HN 0.514 nan 8.250 nan 0.000 0.441 104 L N 0.314 121.534 121.223 -0.004 0.000 2.093 104 L HA -0.112 4.222 4.340 -0.009 0.000 0.208 104 L C 2.547 179.417 176.870 -0.001 0.000 1.085 104 L CA 1.112 55.951 54.840 -0.003 0.000 0.755 104 L CB -0.330 41.727 42.059 -0.002 0.000 0.904 104 L HN 0.118 nan 8.230 nan 0.000 0.435 105 R N -0.870 119.629 120.500 -0.001 0.000 2.115 105 R HA -0.070 4.264 4.340 -0.009 0.000 0.226 105 R C 2.211 178.512 176.300 0.000 0.000 1.100 105 R CA 0.837 56.937 56.100 -0.000 0.000 0.980 105 R CB -0.196 30.103 30.300 -0.001 0.000 0.875 105 R HN 0.244 nan 8.270 nan 0.000 0.445 106 M N 0.158 119.758 119.600 -0.001 0.000 2.394 106 M HA -0.028 4.446 4.480 -0.009 0.000 0.264 106 M C 1.689 177.990 176.300 0.001 0.000 1.073 106 M CA 1.454 56.754 55.300 -0.000 0.000 1.111 106 M CB -0.075 32.524 32.600 -0.001 0.000 1.401 106 M HN 0.208 nan 8.290 nan 0.000 0.448 107 M N -0.553 119.048 119.600 0.002 0.000 2.349 107 M HA -0.045 4.430 4.480 -0.009 0.000 0.266 107 M C 0.943 177.247 176.300 0.006 0.000 1.076 107 M CA 0.345 55.648 55.300 0.004 0.000 1.126 107 M CB -0.098 32.505 32.600 0.004 0.000 1.392 107 M HN 0.102 nan 8.290 nan 0.000 0.440 113 I N -0.810 119.767 120.570 0.012 0.000 5.508 113 I HA -0.254 3.911 4.170 -0.009 0.000 0.174 113 I C 1.490 177.617 176.117 0.017 0.000 1.811 113 I CA 2.621 63.929 61.300 0.015 0.000 1.866 113 I CB -2.388 35.621 38.000 0.014 0.000 3.340 113 I HN 0.652 nan 8.210 nan 0.000 0.193 114 D N 0.097 120.506 120.400 0.015 0.000 2.084 114 D HA -0.030 4.605 4.640 -0.009 0.000 0.194 114 D C 2.466 178.776 176.300 0.017 0.000 0.990 114 D CA 2.775 56.785 54.000 0.016 0.000 0.826 114 D CB -0.226 40.581 40.800 0.012 0.000 0.971 114 D HN 1.204 nan 8.370 nan 0.000 0.453 115 Q N 1.015 120.825 119.800 0.016 0.000 2.050 115 Q HA -0.213 4.121 4.340 -0.009 0.000 0.202 115 Q C 2.348 178.362 176.000 0.023 0.000 0.980 115 Q CA 2.941 58.754 55.803 0.017 0.000 0.840 115 Q CB -1.473 27.273 28.738 0.014 0.000 0.898 115 Q HN 0.487 nan 8.270 nan 0.000 0.424 116 K N 0.192 120.606 120.400 0.025 0.000 2.074 116 K HA -0.074 4.240 4.320 -0.009 0.000 0.209 116 K C 2.200 178.826 176.600 0.044 0.000 1.048 116 K CA 2.095 58.401 56.287 0.033 0.000 0.926 116 K CB -0.684 31.832 32.500 0.027 0.000 0.713 116 K HN 0.557 nan 8.250 nan 0.000 0.444 117 M N -0.112 119.510 119.600 0.038 0.000 2.200 117 M HA 0.027 4.501 4.480 -0.009 0.000 0.265 117 M C 2.339 178.666 176.300 0.045 0.000 1.066 117 M CA 1.382 56.709 55.300 0.045 0.000 1.127 117 M CB -0.647 31.974 32.600 0.035 0.000 1.379 117 M HN 0.531 nan 8.290 nan 0.000 0.420 118 R N 0.142 120.662 120.500 0.033 0.000 2.080 118 R HA -0.131 4.204 4.340 -0.009 0.000 0.236 118 R C 2.020 178.336 176.300 0.026 0.000 1.137 118 R CA 1.695 57.809 56.100 0.025 0.000 0.943 118 R CB -0.180 30.130 30.300 0.017 0.000 0.846 118 R HN 0.193 nan 8.270 nan 0.000 0.431 119 V N 1.416 121.350 119.914 0.034 0.000 2.295 119 V HA -0.248 3.866 4.120 -0.009 0.000 0.246 119 V C 2.412 178.541 176.094 0.058 0.000 1.049 119 V CA 1.734 64.055 62.300 0.034 0.000 1.024 119 V CB -0.421 31.429 31.823 0.045 0.000 0.648 119 V HN 0.339 nan 8.190 nan 0.000 0.447 120 L N 0.085 121.374 121.223 0.111 0.000 2.056 120 L HA -0.132 4.202 4.340 -0.009 0.000 0.207 120 L C 2.404 179.378 176.870 0.172 0.000 1.078 120 L CA 1.330 56.303 54.840 0.221 0.000 0.749 120 L CB -0.758 41.426 42.059 0.207 0.000 0.901 120 L HN 0.350 nan 8.230 nan 0.000 0.433 121 N N 0.342 119.098 118.700 0.093 0.000 2.364 121 N HA -0.140 4.595 4.740 -0.009 0.000 0.183 121 N C 1.686 177.206 175.510 0.016 0.000 1.022 121 N CA 1.382 54.470 53.050 0.063 0.000 0.883 121 N CB -0.124 38.388 38.487 0.042 0.000 0.965 121 N HN 0.328 nan 8.380 nan 0.000 0.438 122 A N -0.900 121.909 122.820 -0.017 0.000 2.081 122 A HA 0.038 4.352 4.320 -0.009 0.000 0.214 122 A C 2.094 179.585 177.584 -0.155 0.000 1.158 122 A CA 0.478 52.477 52.037 -0.064 0.000 0.724 122 A CB -0.103 18.866 19.000 -0.052 0.000 0.826 122 A HN 0.401 nan 8.150 nan 0.000 0.463 123 C N -2.105 117.028 119.300 -0.279 0.000 2.935 123 C HA 0.490 4.945 4.460 -0.009 0.000 0.308 123 C C 0.197 174.626 174.990 -0.936 0.000 1.263 123 C CA -0.458 58.161 59.018 -0.666 0.000 1.738 123 C CB -1.131 26.010 27.740 -0.998 0.000 2.237 123 C HN 0.423 nan 8.230 nan 0.000 0.600 124 F N -0.116 119.835 119.950 0.002 0.000 2.603 124 F HA 0.560 5.082 4.527 -0.008 0.000 0.317 124 F C 0.095 175.896 175.800 0.001 0.000 1.066 124 F CA -0.533 57.467 58.000 0.001 0.000 0.941 124 F CB 1.153 40.153 39.000 0.001 0.000 1.291 124 F HN -0.254 nan 8.300 nan 0.000 0.472 125 S N 0.955 116.772 115.700 0.196 0.000 2.532 125 S HA 0.741 5.205 4.470 -0.009 0.000 0.299 125 S C -1.448 173.207 174.600 0.092 0.000 1.105 125 S CA -0.541 57.722 58.200 0.105 0.000 1.018 125 S CB 1.337 64.574 63.200 0.062 0.000 1.021 125 S HN 0.391 nan 8.310 nan 0.000 0.483 126 V N 4.150 124.101 119.914 0.061 0.000 2.370 126 V HA 0.808 4.923 4.120 -0.009 0.000 0.279 126 V C 0.589 176.694 176.094 0.018 0.000 1.029 126 V CA -0.327 61.993 62.300 0.034 0.000 0.870 126 V CB 0.751 32.587 31.823 0.023 0.000 0.984 126 V HN 1.004 nan 8.190 nan 0.000 0.451 127 K N 4.153 124.558 120.400 0.009 0.000 2.349 127 K HA 0.960 5.275 4.320 -0.009 0.000 0.243 127 K C -0.602 175.990 176.600 -0.013 0.000 1.058 127 K CA -1.060 55.227 56.287 0.000 0.000 0.871 127 K CB 1.976 34.479 32.500 0.005 0.000 1.337 127 K HN 0.696 nan 8.250 nan 0.000 0.469 128 R N 0.776 121.265 120.500 -0.018 0.000 2.564 128 R HA 0.511 4.845 4.340 -0.009 0.000 0.284 128 R C -1.302 174.982 176.300 -0.026 0.000 1.031 128 R CA -0.578 55.506 56.100 -0.028 0.000 0.904 128 R CB 1.168 31.445 30.300 -0.038 0.000 1.199 128 R HN 0.664 nan 8.270 nan 0.000 0.443 129 I N 5.774 126.326 120.570 -0.029 0.000 2.416 129 I HA 0.213 4.378 4.170 -0.009 0.000 0.288 129 I C -1.839 174.258 176.117 -0.034 0.000 1.051 129 I CA -2.113 59.170 61.300 -0.028 0.000 1.375 129 I CB 1.293 39.275 38.000 -0.029 0.000 1.407 129 I HN 0.420 nan 8.210 nan 0.000 0.516 130 P HA -0.095 nan 4.420 nan 0.000 0.261 130 P C 0.878 178.155 177.300 -0.038 0.000 1.165 130 P CA 1.122 64.202 63.100 -0.032 0.000 0.759 130 P CB 0.429 32.114 31.700 -0.026 0.000 0.772 131 G N 2.380 111.154 108.800 -0.043 0.000 2.363 131 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.238 131 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.238 131 G C 0.197 175.061 174.900 -0.059 0.000 1.062 131 G CA -0.096 44.975 45.100 -0.048 0.000 0.629 131 G HN 0.553 nan 8.290 nan 0.000 0.514 132 K N 1.021 121.386 120.400 -0.059 0.000 2.237 132 K HA 0.451 4.766 4.320 -0.009 0.000 0.270 132 K C 1.609 178.166 176.600 -0.072 0.000 1.015 132 K CA 0.388 56.634 56.287 -0.068 0.000 0.949 132 K CB 1.116 33.579 32.500 -0.062 0.000 0.976 132 K HN 0.400 nan 8.250 nan 0.000 0.472 133 S N -0.427 115.224 115.700 -0.081 0.000 2.492 133 S HA -0.049 4.415 4.470 -0.009 0.000 0.218 133 S C 1.062 175.621 174.600 -0.067 0.000 1.016 133 S CA -0.111 58.042 58.200 -0.078 0.000 0.916 133 S CB -0.014 63.136 63.200 -0.084 0.000 0.791 133 S HN 0.602 nan 8.310 nan 0.000 0.513 134 S N 2.088 117.749 115.700 -0.065 0.000 2.652 134 S HA 0.654 5.119 4.470 -0.009 0.000 0.267 134 S C 0.248 174.822 174.600 -0.044 0.000 1.201 134 S CA -0.061 58.110 58.200 -0.048 0.000 0.996 134 S CB 0.833 64.006 63.200 -0.045 0.000 1.054 134 S HN 0.744 nan 8.310 nan 0.000 0.561 135 S N -0.608 115.071 115.700 -0.034 0.000 2.715 135 S HA 0.773 5.238 4.470 -0.009 0.000 0.307 135 S C -0.994 173.592 174.600 -0.024 0.000 1.119 135 S CA -0.949 57.233 58.200 -0.031 0.000 0.937 135 S CB 0.888 64.070 63.200 -0.030 0.000 1.150 135 S HN 0.643 nan 8.310 nan 0.000 0.521 136 I N 1.295 121.855 120.570 -0.017 0.000 2.498 136 I HA 0.461 4.626 4.170 -0.009 0.000 0.290 136 I C -0.854 175.263 176.117 0.001 0.000 1.032 136 I CA -0.827 60.468 61.300 -0.008 0.000 1.073 136 I CB 1.610 39.607 38.000 -0.004 0.000 1.251 136 I HN 0.735 nan 8.210 nan 0.000 0.426 137 I N 5.198 125.770 120.570 0.004 0.000 2.377 137 I HA 0.437 4.601 4.170 -0.009 0.000 0.293 137 I C 0.474 176.629 176.117 0.063 0.000 0.987 137 I CA -0.472 60.842 61.300 0.023 0.000 1.185 137 I CB 1.540 39.522 38.000 -0.030 0.000 1.341 137 I HN 0.672 nan 8.210 nan 0.000 0.455 138 K N 5.094 125.556 120.400 0.103 0.000 2.259 138 K HA 0.827 5.141 4.320 -0.009 0.000 0.252 138 K C -0.752 175.940 176.600 0.155 0.000 0.936 138 K CA -0.535 55.813 56.287 0.101 0.000 0.810 138 K CB 1.548 34.084 32.500 0.061 0.000 1.143 138 K HN 0.949 nan 8.250 nan 0.000 0.427 139 C N -1.579 117.793 119.300 0.120 0.000 3.276 139 C HA 0.871 5.325 4.460 -0.009 0.000 0.370 139 C C 0.410 175.419 174.990 0.031 0.000 1.624 139 C CA 0.120 59.187 59.018 0.083 0.000 1.179 139 C CB 1.130 28.984 27.740 0.190 0.000 1.909 139 C HN 1.204 nan 8.230 nan 0.000 0.434 140 T N -1.872 112.678 114.554 -0.006 0.000 2.922 140 T HA 0.588 4.933 4.350 -0.009 0.000 0.285 140 T C 1.017 175.724 174.700 0.011 0.000 1.005 140 T CA 0.456 62.552 62.100 -0.007 0.000 1.061 140 T CB 1.430 70.280 68.868 -0.030 0.000 1.007 140 T HN 1.559 nan 8.240 nan 0.000 0.502 141 K N 1.158 121.564 120.400 0.011 0.000 2.160 141 K HA 0.041 4.355 4.320 -0.009 0.000 0.206 141 K C 2.738 179.346 176.600 0.015 0.000 1.047 141 K CA 2.351 58.648 56.287 0.015 0.000 0.930 141 K CB -1.922 30.584 32.500 0.010 0.000 0.720 141 K HN 1.069 nan 8.250 nan 0.000 0.450 142 L N -0.465 120.761 121.223 0.005 0.000 2.017 142 L HA 0.117 4.452 4.340 -0.009 0.000 0.208 142 L C 2.876 179.752 176.870 0.009 0.000 1.073 142 L CA 3.061 57.902 54.840 0.002 0.000 0.745 142 L CB -1.251 40.802 42.059 -0.010 0.000 0.894 142 L HN 0.657 nan 8.230 nan 0.000 0.432 143 M N 0.358 119.961 119.600 0.005 0.000 2.099 143 M HA -0.006 4.469 4.480 -0.009 0.000 0.262 143 M C 2.693 179.041 176.300 0.080 0.000 1.067 143 M CA 2.752 58.068 55.300 0.027 0.000 1.124 143 M CB -0.680 31.908 32.600 -0.020 0.000 1.353 143 M HN 0.479 nan 8.290 nan 0.000 0.410 144 R N 0.479 121.027 120.500 0.080 0.000 2.094 144 R HA -0.125 4.210 4.340 -0.009 0.000 0.239 144 R C 1.996 178.330 176.300 0.055 0.000 1.137 144 R CA 3.020 59.168 56.100 0.081 0.000 0.943 144 R CB -2.704 27.633 30.300 0.062 0.000 0.850 144 R HN 0.760 nan 8.270 nan 0.000 0.433 145 D N -0.197 120.226 120.400 0.039 0.000 2.178 145 D HA -0.040 4.594 4.640 -0.009 0.000 0.202 145 D C 2.473 178.791 176.300 0.030 0.000 0.974 145 D CA 2.667 56.684 54.000 0.028 0.000 0.841 145 D CB -0.589 40.223 40.800 0.020 0.000 0.953 145 D HN 0.766 nan 8.370 nan 0.000 0.478 146 K N -0.275 120.146 120.400 0.035 0.000 2.057 146 K HA 0.354 4.669 4.320 -0.009 0.000 0.206 146 K C 2.762 179.389 176.600 0.046 0.000 1.050 146 K CA 1.841 58.149 56.287 0.035 0.000 0.935 146 K CB -1.612 30.909 32.500 0.034 0.000 0.715 146 K HN 1.083 nan 8.250 nan 0.000 0.439 147 L N 0.727 121.989 121.223 0.065 0.000 2.056 147 L HA 0.264 4.599 4.340 -0.009 0.000 0.207 147 L C 2.486 179.380 176.870 0.039 0.000 1.078 147 L CA 2.378 57.258 54.840 0.066 0.000 0.749 147 L CB -1.984 40.133 42.059 0.096 0.000 0.901 147 L HN 0.725 nan 8.230 nan 0.000 0.433 148 E N 0.308 120.528 120.200 0.035 0.000 2.528 148 E HA 0.455 4.800 4.350 -0.009 0.000 0.237 148 E C 1.543 178.155 176.600 0.019 0.000 1.408 148 E CA 0.944 57.358 56.400 0.023 0.000 1.571 148 E CB -1.241 28.472 29.700 0.021 0.000 1.395 148 E HN 1.019 nan 8.360 nan 0.000 0.438 149 R N -1.528 118.984 120.500 0.020 0.000 2.771 149 R HA 0.635 4.969 4.340 -0.009 0.000 0.177 149 R C 1.343 177.652 176.300 0.015 0.000 0.937 149 R CA 1.276 57.385 56.100 0.016 0.000 1.536 149 R CB 0.130 30.440 30.300 0.017 0.000 1.696 149 R HN 1.736 nan 8.270 nan 0.000 0.550 150 G N -1.779 107.033 108.800 0.019 0.000 2.332 150 G HA2 0.462 4.417 3.960 -0.009 0.000 0.265 150 G HA3 0.462 4.417 3.960 -0.009 0.000 0.265 150 G C -0.338 174.577 174.900 0.024 0.000 1.329 150 G CA 0.536 45.646 45.100 0.018 0.000 0.949 150 G HN 1.269 nan 8.290 nan 0.000 0.476 151 E N -1.548 118.665 120.200 0.022 0.000 2.485 151 E HA 0.452 4.796 4.350 -0.009 0.000 0.266 151 E C 0.030 176.650 176.600 0.033 0.000 1.090 151 E CA 0.807 57.223 56.400 0.027 0.000 0.987 151 E CB 0.777 30.489 29.700 0.020 0.000 0.974 151 E HN 1.848 nan 8.360 nan 0.000 0.455 152 V N 2.384 122.323 119.914 0.042 0.000 2.668 152 V HA 0.312 4.426 4.120 -0.009 0.000 0.304 152 V C -0.434 175.682 176.094 0.038 0.000 1.071 152 V CA -0.842 61.484 62.300 0.043 0.000 0.894 152 V CB 1.925 33.787 31.823 0.066 0.000 1.008 152 V HN 0.853 nan 8.190 nan 0.000 0.425 153 E N 2.686 122.901 120.200 0.024 0.000 2.229 153 E HA 0.534 4.878 4.350 -0.009 0.000 0.283 153 E C -1.039 175.567 176.600 0.010 0.000 1.030 153 E CA -0.333 56.077 56.400 0.017 0.000 0.836 153 E CB 2.040 31.747 29.700 0.011 0.000 1.068 153 E HN 0.464 nan 8.360 nan 0.000 0.401 154 V N 2.031 121.950 119.914 0.009 0.000 2.483 154 V HA 0.316 4.431 4.120 -0.009 0.000 0.295 154 V C 0.221 176.312 176.094 -0.005 0.000 1.035 154 V CA -0.576 61.720 62.300 -0.006 0.000 0.896 154 V CB 1.517 33.334 31.823 -0.010 0.000 0.986 154 V HN 0.826 nan 8.190 nan 0.000 0.447 155 D N 1.533 121.926 120.400 -0.011 0.000 2.256 155 D HA 0.235 4.870 4.640 -0.009 0.000 0.250 155 D C 0.714 177.009 176.300 -0.008 0.000 1.093 155 D CA -0.509 53.486 54.000 -0.007 0.000 0.882 155 D CB 0.833 41.628 40.800 -0.008 0.000 1.185 155 D HN 0.717 nan 8.370 nan 0.000 0.437 156 D N 0.312 120.709 120.400 -0.004 0.000 2.315 156 D HA -0.161 4.473 4.640 -0.009 0.000 0.211 156 D C 2.501 178.798 176.300 -0.006 0.000 0.977 156 D CA 1.847 55.845 54.000 -0.003 0.000 0.894 156 D CB 0.052 40.851 40.800 -0.000 0.000 0.910 156 D HN 0.515 nan 8.370 nan 0.000 0.490 157 S N -0.271 115.424 115.700 -0.008 0.000 2.362 157 S HA -0.149 4.315 4.470 -0.009 0.000 0.221 157 S C 2.577 177.169 174.600 -0.013 0.000 1.032 157 S CA 1.160 59.354 58.200 -0.009 0.000 0.973 157 S CB -1.389 61.806 63.200 -0.008 0.000 0.849 157 S HN 0.378 nan 8.310 nan 0.000 0.465 158 F N 2.533 122.472 119.950 -0.017 0.000 2.075 158 F HA 0.029 4.551 4.527 -0.009 0.000 0.297 158 F C 2.907 178.691 175.800 -0.026 0.000 1.113 158 F CA 1.689 59.674 58.000 -0.024 0.000 1.218 158 F CB -1.578 37.403 39.000 -0.032 0.000 0.984 158 F HN 0.249 nan 8.300 nan 0.000 0.472 159 V N 0.811 120.711 119.914 -0.024 0.000 2.250 159 V HA -0.357 3.758 4.120 -0.009 0.000 0.250 159 V C 2.164 178.248 176.094 -0.016 0.000 1.060 159 V CA 2.490 64.777 62.300 -0.022 0.000 1.030 159 V CB -1.032 30.783 31.823 -0.013 0.000 0.643 159 V HN 0.621 nan 8.190 nan 0.000 0.445 160 D N 0.255 120.649 120.400 -0.011 0.000 2.182 160 D HA -0.141 4.493 4.640 -0.009 0.000 0.201 160 D C 2.310 178.604 176.300 -0.010 0.000 0.986 160 D CA 1.588 55.583 54.000 -0.009 0.000 0.847 160 D CB -0.314 40.482 40.800 -0.007 0.000 0.942 160 D HN 0.677 nan 8.370 nan 0.000 0.467 161 E N 1.013 121.204 120.200 -0.014 0.000 2.333 161 E HA -0.157 4.188 4.350 -0.009 0.000 0.198 161 E C 1.327 177.918 176.600 -0.016 0.000 1.007 161 E CA 0.985 57.376 56.400 -0.014 0.000 0.845 161 E CB -0.635 29.054 29.700 -0.017 0.000 0.766 161 E HN 0.329 nan 8.360 nan 0.000 0.507 162 K N -1.235 119.155 120.400 -0.017 0.000 2.896 162 K HA 0.530 4.844 4.320 -0.009 0.000 0.210 162 K C 0.465 177.058 176.600 -0.011 0.000 1.116 162 K CA 0.380 56.656 56.287 -0.017 0.000 1.050 162 K CB 0.159 32.643 32.500 -0.026 0.000 0.812 162 K HN 0.578 nan 8.250 nan 0.000 0.462 163 M N 0.000 119.595 119.600 -0.008 0.000 2.572 163 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 163 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 163 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 163 M HN 0.000 nan 8.290 nan 0.000 0.411