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 2xfz_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 3.365 124.575 121.223 -0.022 0.000 3.244 2 L HA -0.222 4.118 4.340 -0.000 0.000 0.589 2 L C 1.433 178.288 176.870 -0.026 0.000 1.005 2 L CA 0.782 55.606 54.840 -0.027 0.000 1.258 2 L CB -1.128 40.910 42.059 -0.034 0.000 1.311 2 L HN 0.745 nan 8.230 nan 0.000 0.677 3 T N -1.885 112.655 114.554 -0.023 0.000 2.788 3 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 3 T C 0.549 175.234 174.700 -0.024 0.000 1.044 3 T CA 1.513 63.600 62.100 -0.022 0.000 1.139 3 T CB 0.146 69.002 68.868 -0.019 0.000 0.867 3 T HN 0.649 nan 8.240 nan 0.000 0.454 4 D N 1.343 121.727 120.400 -0.026 0.000 2.478 4 D HA 0.339 4.979 4.640 -0.000 0.000 0.240 4 D C -1.880 174.404 176.300 -0.028 0.000 1.364 4 D CA -2.017 51.968 54.000 -0.025 0.000 0.987 4 D CB 1.939 42.724 40.800 -0.024 0.000 1.328 4 D HN -0.116 nan 8.370 nan 0.000 0.584 5 P HA -0.137 nan 4.420 nan 0.000 0.215 5 P C 1.573 178.853 177.300 -0.033 0.000 1.157 5 P CA 0.655 63.734 63.100 -0.035 0.000 0.863 5 P CB 0.519 32.200 31.700 -0.033 0.000 0.787 6 I N 1.544 122.111 120.570 -0.005 0.000 2.068 6 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 6 I C 2.856 178.943 176.117 -0.050 0.000 1.046 6 I CA 2.132 63.424 61.300 -0.013 0.000 1.306 6 I CB -1.786 36.238 38.000 0.041 0.000 1.023 6 I HN -0.061 nan 8.210 nan 0.000 0.399 7 A N -0.223 122.571 122.820 -0.044 0.000 1.958 7 A HA -0.367 3.953 4.320 -0.000 0.000 0.221 7 A C 2.038 179.581 177.584 -0.069 0.000 1.178 7 A CA 2.599 54.600 52.037 -0.060 0.000 0.642 7 A CB -1.167 17.805 19.000 -0.048 0.000 0.816 7 A HN 0.573 nan 8.150 nan 0.000 0.453 8 D N -1.172 119.193 120.400 -0.059 0.000 2.075 8 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 8 D C 2.019 178.274 176.300 -0.075 0.000 0.985 8 D CA 1.811 55.774 54.000 -0.062 0.000 0.834 8 D CB -0.296 40.471 40.800 -0.054 0.000 0.987 8 D HN 0.384 nan 8.370 nan 0.000 0.452 9 M N 0.056 119.607 119.600 -0.081 0.000 2.204 9 M HA -0.265 4.215 4.480 -0.000 0.000 0.255 9 M C 2.053 178.287 176.300 -0.110 0.000 1.073 9 M CA 1.827 57.069 55.300 -0.096 0.000 1.084 9 M CB -0.345 32.190 32.600 -0.108 0.000 1.289 9 M HN 0.201 nan 8.290 nan 0.000 0.419 10 L N -1.050 120.099 121.223 -0.123 0.000 2.081 10 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 10 L C 2.295 179.077 176.870 -0.146 0.000 1.080 10 L CA 1.910 56.659 54.840 -0.152 0.000 0.754 10 L CB -1.708 40.251 42.059 -0.167 0.000 0.893 10 L HN 0.417 nan 8.230 nan 0.000 0.433 11 T N -0.797 113.686 114.554 -0.119 0.000 2.867 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 11 T C 2.091 176.733 174.700 -0.097 0.000 1.057 11 T CA 0.947 62.982 62.100 -0.107 0.000 1.136 11 T CB -0.119 68.699 68.868 -0.084 0.000 0.874 11 T HN 0.275 nan 8.240 nan 0.000 0.466 12 R N 0.523 120.972 120.500 -0.086 0.000 2.080 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.236 12 R C 2.424 178.675 176.300 -0.081 0.000 1.137 12 R CA 1.333 57.391 56.100 -0.071 0.000 0.943 12 R CB -0.484 29.780 30.300 -0.060 0.000 0.846 12 R HN 0.310 nan 8.270 nan 0.000 0.431 13 I N 0.714 121.224 120.570 -0.100 0.000 2.113 13 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 13 I C 2.458 178.497 176.117 -0.130 0.000 1.064 13 I CA 1.639 62.871 61.300 -0.112 0.000 1.320 13 I CB -1.251 36.664 38.000 -0.142 0.000 1.028 13 I HN 0.271 nan 8.210 nan 0.000 0.406 14 R N 1.053 121.465 120.500 -0.147 0.000 2.094 14 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 14 R C 2.100 178.320 176.300 -0.132 0.000 1.137 14 R CA 1.889 57.895 56.100 -0.156 0.000 0.943 14 R CB -0.148 30.058 30.300 -0.157 0.000 0.850 14 R HN 0.477 nan 8.270 nan 0.000 0.433 15 N N 0.039 118.677 118.700 -0.103 0.000 2.309 15 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 15 N C 1.460 176.921 175.510 -0.081 0.000 1.018 15 N CA 1.209 54.207 53.050 -0.086 0.000 0.876 15 N CB -0.068 38.380 38.487 -0.064 0.000 0.972 15 N HN 0.303 nan 8.380 nan 0.000 0.434 16 A N 1.211 123.989 122.820 -0.070 0.000 1.831 16 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 16 A C 2.371 179.933 177.584 -0.037 0.000 1.223 16 A CA 2.150 54.168 52.037 -0.032 0.000 0.604 16 A CB -1.438 17.558 19.000 -0.007 0.000 0.878 16 A HN 0.410 nan 8.150 nan 0.000 0.450 17 T N -2.037 112.463 114.554 -0.090 0.000 2.848 17 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 17 T C 1.796 176.333 174.700 -0.273 0.000 1.081 17 T CA 1.979 63.953 62.100 -0.211 0.000 1.125 17 T CB -0.332 68.326 68.868 -0.349 0.000 0.848 17 T HN 0.341 nan 8.240 nan 0.000 0.503 18 R N 0.737 121.076 120.500 -0.268 0.000 2.200 18 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 18 R C 2.354 178.333 176.300 -0.535 0.000 1.033 18 R CA 1.019 56.897 56.100 -0.369 0.000 1.000 18 R CB -0.236 29.933 30.300 -0.217 0.000 0.906 18 R HN 0.586 nan 8.270 nan 0.000 0.462 19 V N -4.052 115.658 119.914 -0.340 0.000 3.644 19 V HA 0.207 4.327 4.120 -0.000 0.000 0.267 19 V C -0.346 175.697 176.094 -0.084 0.000 1.277 19 V CA -0.231 61.934 62.300 -0.225 0.000 1.096 19 V CB -0.570 31.216 31.823 -0.061 0.000 0.828 19 V HN 0.335 nan 8.190 nan 0.000 0.446 20 Y N -0.793 119.652 120.300 0.242 0.000 3.755 20 Y HA -0.155 4.394 4.550 -0.000 0.000 0.230 20 Y C 0.572 176.505 175.900 0.055 0.000 1.363 20 Y CA 0.309 58.593 58.100 0.306 0.000 1.814 20 Y CB -2.559 35.954 38.460 0.088 0.000 1.574 20 Y HN 0.431 nan 8.280 nan 0.000 0.650 21 K N 1.053 121.608 120.400 0.259 0.000 2.234 21 K HA 0.172 4.492 4.320 -0.000 0.000 0.282 21 K C 1.333 178.028 176.600 0.158 0.000 1.039 21 K CA -0.024 56.346 56.287 0.138 0.000 0.928 21 K CB 1.111 33.668 32.500 0.095 0.000 1.039 21 K HN 0.455 nan 8.250 nan 0.000 0.470 22 E N 2.060 122.302 120.200 0.071 0.000 2.086 22 E HA -0.259 4.090 4.350 -0.000 0.000 0.205 22 E C 0.406 177.105 176.600 0.164 0.000 1.027 22 E CA 1.991 58.452 56.400 0.103 0.000 0.830 22 E CB 0.258 30.013 29.700 0.091 0.000 0.751 22 E HN 0.645 nan 8.360 nan 0.000 0.456 23 S N -2.587 113.164 115.700 0.084 0.000 3.121 23 S HA 0.616 5.086 4.470 -0.000 0.000 0.324 23 S C -0.229 174.355 174.600 -0.027 0.000 1.192 23 S CA -0.180 58.012 58.200 -0.015 0.000 0.937 23 S CB 2.025 65.107 63.200 -0.197 0.000 1.336 23 S HN 0.253 nan 8.310 nan 0.000 0.664 24 T N -1.048 113.456 114.554 -0.083 0.000 2.648 24 T HA 0.509 4.859 4.350 -0.000 0.000 0.300 24 T C -2.416 172.254 174.700 -0.050 0.000 1.751 24 T CA -0.372 61.701 62.100 -0.045 0.000 0.959 24 T CB 0.846 69.698 68.868 -0.026 0.000 1.888 24 T HN 0.788 nan 8.240 nan 0.000 0.480 25 D N -0.637 119.772 120.400 0.016 0.000 2.714 25 D HA 0.760 5.400 4.640 -0.000 0.000 0.278 25 D C -1.258 175.114 176.300 0.120 0.000 1.102 25 D CA -0.158 53.902 54.000 0.101 0.000 1.108 25 D CB 2.101 43.020 40.800 0.199 0.000 1.444 25 D HN 0.652 nan 8.370 nan 0.000 0.568 26 V N 0.188 120.192 119.914 0.150 0.000 2.850 26 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 26 V C -2.964 172.934 176.094 -0.326 0.000 1.467 26 V CA -1.458 60.791 62.300 -0.086 0.000 0.926 26 V CB 1.782 33.548 31.823 -0.095 0.000 1.131 26 V HN 0.315 nan 8.190 nan 0.000 0.453 27 P HA -0.010 nan 4.420 nan 0.000 0.263 27 P C 0.028 177.135 177.300 -0.323 0.000 1.145 27 P CA 1.420 64.064 63.100 -0.759 0.000 0.755 27 P CB 0.301 31.673 31.700 -0.548 0.000 0.746 28 A N 3.327 126.022 122.820 -0.208 0.000 2.524 28 A HA 0.364 4.684 4.320 -0.000 0.000 0.250 28 A C 0.547 178.088 177.584 -0.072 0.000 1.078 28 A CA 0.665 52.650 52.037 -0.086 0.000 0.761 28 A CB -0.281 18.712 19.000 -0.011 0.000 1.012 28 A HN 0.405 nan 8.150 nan 0.000 0.500 29 S N 1.962 117.629 115.700 -0.055 0.000 2.776 29 S HA 0.307 4.777 4.470 -0.000 0.000 0.284 29 S C 0.901 175.511 174.600 0.017 0.000 1.160 29 S CA -0.636 57.559 58.200 -0.010 0.000 1.051 29 S CB 0.674 63.876 63.200 0.004 0.000 1.037 29 S HN 0.826 nan 8.310 nan 0.000 0.485 30 R N 2.655 123.182 120.500 0.044 0.000 2.204 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.253 30 R C 1.250 177.606 176.300 0.092 0.000 1.172 30 R CA 2.066 58.202 56.100 0.060 0.000 0.994 30 R CB -0.281 30.062 30.300 0.073 0.000 0.874 30 R HN 0.717 nan 8.270 nan 0.000 0.462 31 F N 0.645 120.567 119.950 -0.047 0.000 2.387 31 F HA 0.081 4.608 4.527 0.000 0.000 0.294 31 F C 1.629 177.384 175.800 -0.075 0.000 1.093 31 F CA 0.994 58.964 58.000 -0.050 0.000 1.420 31 F CB 0.176 39.150 39.000 -0.045 0.000 1.086 31 F HN -0.149 nan 8.300 nan 0.000 0.531 32 K N 0.200 120.551 120.400 -0.082 0.000 2.283 32 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 32 K C 1.932 178.361 176.600 -0.285 0.000 1.048 32 K CA 1.088 57.255 56.287 -0.201 0.000 0.948 32 K CB -0.152 32.267 32.500 -0.134 0.000 0.742 32 K HN 0.375 nan 8.250 nan 0.000 0.458 33 E N 1.349 121.405 120.200 -0.240 0.000 2.000 33 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 33 E C 1.691 178.139 176.600 -0.254 0.000 1.011 33 E CA 1.355 57.586 56.400 -0.282 0.000 0.836 33 E CB 0.183 29.817 29.700 -0.109 0.000 0.778 33 E HN 0.168 nan 8.360 nan 0.000 0.462 34 E N 0.563 120.646 120.200 -0.194 0.000 2.164 34 E HA -0.252 4.098 4.350 -0.000 0.000 0.206 34 E C 2.143 178.625 176.600 -0.196 0.000 1.032 34 E CA 1.104 57.403 56.400 -0.168 0.000 0.832 34 E CB -0.443 29.128 29.700 -0.214 0.000 0.742 34 E HN 0.429 nan 8.360 nan 0.000 0.460 35 I N 0.672 121.058 120.570 -0.307 0.000 2.252 35 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 35 I C 2.636 178.651 176.117 -0.170 0.000 1.102 35 I CA 0.819 61.966 61.300 -0.255 0.000 1.385 35 I CB -1.074 36.739 38.000 -0.311 0.000 1.064 35 I HN 0.083 nan 8.210 nan 0.000 0.414 36 L N 0.099 121.188 121.223 -0.223 0.000 2.083 36 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 36 L C 2.853 179.741 176.870 0.029 0.000 1.083 36 L CA 1.144 55.869 54.840 -0.191 0.000 0.752 36 L CB -0.473 41.258 42.059 -0.548 0.000 0.899 36 L HN 0.233 nan 8.230 nan 0.000 0.433 37 R N 0.979 121.523 120.500 0.073 0.000 2.082 37 R HA -0.161 4.179 4.340 -0.000 0.000 0.228 37 R C 2.276 178.654 176.300 0.130 0.000 1.140 37 R CA 1.729 57.961 56.100 0.221 0.000 0.920 37 R CB -0.426 29.981 30.300 0.179 0.000 0.828 37 R HN 0.237 nan 8.270 nan 0.000 0.430 38 I N 1.759 122.368 120.570 0.066 0.000 2.623 38 I HA -0.283 3.887 4.170 -0.000 0.000 0.261 38 I C 2.239 178.435 176.117 0.132 0.000 1.204 38 I CA 0.515 61.860 61.300 0.074 0.000 1.444 38 I CB -0.179 37.839 38.000 0.029 0.000 1.094 38 I HN 0.365 nan 8.210 nan 0.000 0.451 39 L N 0.454 121.751 121.223 0.122 0.000 2.044 39 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 39 L C 2.691 179.742 176.870 0.301 0.000 1.075 39 L CA 2.226 57.184 54.840 0.198 0.000 0.747 39 L CB -1.026 41.078 42.059 0.075 0.000 0.903 39 L HN 0.236 nan 8.230 nan 0.000 0.435 40 A N -0.635 122.311 122.820 0.209 0.000 1.935 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 40 A C 2.351 180.000 177.584 0.109 0.000 1.178 40 A CA 0.814 52.951 52.037 0.167 0.000 0.640 40 A CB -0.478 18.621 19.000 0.165 0.000 0.825 40 A HN 0.346 nan 8.150 nan 0.000 0.447 41 R N -0.061 120.505 120.500 0.110 0.000 2.170 41 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 41 R C 0.424 176.756 176.300 0.053 0.000 1.145 41 R CA 1.703 57.847 56.100 0.073 0.000 0.984 41 R CB -0.023 30.322 30.300 0.075 0.000 0.869 41 R HN 0.357 nan 8.270 nan 0.000 0.455 42 E N -0.665 119.581 120.200 0.077 0.000 2.501 42 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 42 E C 0.116 176.603 176.600 -0.188 0.000 1.016 42 E CA 0.553 56.960 56.400 0.011 0.000 0.921 42 E CB 1.033 30.819 29.700 0.144 0.000 1.034 42 E HN 0.500 nan 8.360 nan 0.000 0.468 43 G N 1.394 110.126 108.800 -0.114 0.000 2.422 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.290 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.290 43 G C 0.086 174.774 174.900 -0.354 0.000 1.059 43 G CA 0.105 45.096 45.100 -0.182 0.000 1.242 43 G HN 0.254 nan 8.290 nan 0.000 0.520 44 F N -0.374 119.602 119.950 0.045 0.000 2.729 44 F HA 0.384 4.911 4.527 0.000 0.000 0.304 44 F C 1.509 177.324 175.800 0.025 0.000 1.008 44 F CA 0.543 58.559 58.000 0.028 0.000 1.188 44 F CB 0.378 39.385 39.000 0.013 0.000 0.980 44 F HN 0.492 nan 8.300 nan 0.000 0.627 45 I N -3.044 117.665 120.570 0.231 0.000 2.934 45 I HA 0.414 4.584 4.170 -0.000 0.000 0.306 45 I C 0.526 176.748 176.117 0.175 0.000 1.110 45 I CA -0.913 60.502 61.300 0.191 0.000 1.019 45 I CB 2.323 40.436 38.000 0.189 0.000 1.227 45 I HN -0.189 nan 8.210 nan 0.000 0.434 46 K N 2.118 122.635 120.400 0.195 0.000 2.283 46 K HA 0.294 4.614 4.320 -0.000 0.000 0.202 46 K C 0.756 177.444 176.600 0.148 0.000 1.048 46 K CA 0.888 57.265 56.287 0.150 0.000 0.948 46 K CB -0.062 32.526 32.500 0.146 0.000 0.742 46 K HN 0.993 nan 8.250 nan 0.000 0.458 47 G N -0.149 108.801 108.800 0.249 0.000 2.302 47 G HA2 0.105 4.065 3.960 -0.000 0.000 0.264 47 G HA3 0.105 4.065 3.960 -0.000 0.000 0.264 47 G C -1.886 173.293 174.900 0.465 0.000 1.335 47 G CA -0.513 44.735 45.100 0.247 0.000 0.982 47 G HN 0.177 nan 8.290 nan 0.000 0.473 48 Y N -1.191 119.284 120.300 0.292 0.000 2.779 48 Y HA 0.780 5.330 4.550 0.000 0.000 0.340 48 Y C -1.186 174.859 175.900 0.242 0.000 1.252 48 Y CA -0.450 57.809 58.100 0.264 0.000 1.072 48 Y CB 0.910 39.425 38.460 0.092 0.000 1.343 48 Y HN 1.264 nan 8.280 nan 0.000 0.450 49 E N 0.069 120.534 120.200 0.442 0.000 2.378 49 E HA 0.397 4.747 4.350 -0.000 0.000 0.283 49 E C -1.669 175.092 176.600 0.268 0.000 0.979 49 E CA -1.250 55.318 56.400 0.279 0.000 0.795 49 E CB 1.648 31.469 29.700 0.202 0.000 1.221 49 E HN 0.720 nan 8.360 nan 0.000 0.428 50 R N 1.883 122.513 120.500 0.216 0.000 4.045 50 R HA 0.076 4.416 4.340 -0.000 0.000 0.174 50 R C 0.958 177.334 176.300 0.127 0.000 1.805 50 R CA 0.194 56.393 56.100 0.164 0.000 1.368 50 R CB -0.854 29.527 30.300 0.135 0.000 1.362 50 R HN 0.467 nan 8.270 nan 0.000 0.777 51 V N -1.898 118.091 119.914 0.125 0.000 3.766 51 V HA 0.157 4.277 4.120 -0.000 0.000 0.286 51 V C 0.147 176.293 176.094 0.087 0.000 1.055 51 V CA -0.221 62.133 62.300 0.089 0.000 1.060 51 V CB 0.872 32.733 31.823 0.063 0.000 1.210 51 V HN 0.261 nan 8.190 nan 0.000 0.457 52 D N -0.637 119.786 120.400 0.039 0.000 2.736 52 D HA 0.499 5.139 4.640 -0.000 0.000 0.243 52 D C -0.999 175.262 176.300 -0.066 0.000 1.304 52 D CA -0.177 53.840 54.000 0.029 0.000 0.934 52 D CB 1.802 42.624 40.800 0.038 0.000 1.382 52 D HN 0.568 nan 8.370 nan 0.000 0.571 53 V N 4.163 123.968 119.914 -0.181 0.000 2.322 53 V HA 0.174 4.294 4.120 -0.000 0.000 0.258 53 V C -0.172 175.833 176.094 -0.149 0.000 1.074 53 V CA -0.492 61.609 62.300 -0.332 0.000 0.909 53 V CB 0.312 31.577 31.823 -0.930 0.000 1.090 53 V HN 0.684 nan 8.190 nan 0.000 0.486 54 D N 4.480 124.829 120.400 -0.085 0.000 2.746 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 54 D C 1.290 177.590 176.300 -0.000 0.000 1.140 54 D CA 1.087 55.065 54.000 -0.035 0.000 0.707 54 D CB -0.978 39.802 40.800 -0.034 0.000 1.034 54 D HN 1.192 nan 8.370 nan 0.000 0.423 55 G N 0.161 108.965 108.800 0.008 0.000 2.186 55 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.266 55 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.266 55 G C 0.221 175.156 174.900 0.057 0.000 0.982 55 G CA 1.045 46.163 45.100 0.029 0.000 0.670 55 G HN 0.517 nan 8.290 nan 0.000 0.533 56 K N 1.601 122.051 120.400 0.083 0.000 2.293 56 K HA 0.393 4.713 4.320 -0.000 0.000 0.267 56 K C -2.433 174.344 176.600 0.295 0.000 1.010 56 K CA -2.025 54.368 56.287 0.177 0.000 0.875 56 K CB 2.160 34.812 32.500 0.252 0.000 1.106 56 K HN 0.044 nan 8.250 nan 0.000 0.450 57 P HA -0.092 nan 4.420 nan 0.000 0.257 57 P C -1.199 176.241 177.300 0.234 0.000 1.189 57 P CA 0.606 63.817 63.100 0.186 0.000 0.780 57 P CB 0.214 31.964 31.700 0.082 0.000 0.772 58 Y N 2.568 122.872 120.300 0.006 0.000 2.833 58 Y HA 0.606 5.156 4.550 -0.000 0.000 0.319 58 Y C 0.500 176.399 175.900 -0.002 0.000 1.254 58 Y CA -1.134 56.962 58.100 -0.007 0.000 1.138 58 Y CB 1.248 39.700 38.460 -0.013 0.000 1.352 58 Y HN 0.120 nan 8.280 nan 0.000 0.546 59 L N 1.166 122.483 121.223 0.157 0.000 2.464 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 59 L C -1.008 175.886 176.870 0.040 0.000 0.965 59 L CA -0.878 54.007 54.840 0.075 0.000 0.833 59 L CB 2.385 44.415 42.059 -0.048 0.000 1.296 59 L HN 0.363 nan 8.230 nan 0.000 0.405 60 R N 1.358 121.869 120.500 0.018 0.000 2.254 60 R HA 0.555 4.895 4.340 -0.000 0.000 0.318 60 R C -1.020 175.103 176.300 -0.295 0.000 1.031 60 R CA -0.268 55.723 56.100 -0.181 0.000 0.905 60 R CB 1.444 31.584 30.300 -0.266 0.000 1.050 60 R HN 0.362 nan 8.270 nan 0.000 0.456 61 V N 6.215 125.943 119.914 -0.310 0.000 2.328 61 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 61 V C -0.908 175.043 176.094 -0.238 0.000 1.021 61 V CA -0.703 61.485 62.300 -0.188 0.000 0.838 61 V CB 0.819 32.595 31.823 -0.079 0.000 0.999 61 V HN 0.660 nan 8.190 nan 0.000 0.447 62 Y N 5.066 125.444 120.300 0.129 0.000 2.600 62 Y HA 0.344 4.894 4.550 0.000 0.000 0.351 62 Y C 0.399 176.392 175.900 0.155 0.000 1.042 62 Y CA -1.050 57.127 58.100 0.127 0.000 1.333 62 Y CB 0.196 38.717 38.460 0.102 0.000 1.172 62 Y HN 0.347 nan 8.280 nan 0.000 0.517 63 L N 3.554 124.950 121.223 0.288 0.000 2.490 63 L HA 0.043 4.383 4.340 -0.000 0.000 0.274 63 L C 0.409 177.524 176.870 0.409 0.000 1.201 63 L CA 0.175 55.183 54.840 0.280 0.000 0.869 63 L CB 0.184 42.407 42.059 0.273 0.000 1.123 63 L HN 0.562 nan 8.230 nan 0.000 0.484 64 K N 3.061 123.600 120.400 0.232 0.000 2.211 64 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 64 K C -1.189 175.541 176.600 0.217 0.000 1.024 64 K CA -0.418 56.028 56.287 0.264 0.000 0.887 64 K CB 0.765 33.359 32.500 0.156 0.000 1.084 64 K HN 0.285 nan 8.250 nan 0.000 0.463 65 Y N 0.554 120.897 120.300 0.072 0.000 2.675 65 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 65 Y C 0.902 176.821 175.900 0.032 0.000 1.092 65 Y CA -0.901 57.238 58.100 0.064 0.000 1.190 65 Y CB 1.232 39.739 38.460 0.078 0.000 1.350 65 Y HN 0.699 nan 8.280 nan 0.000 0.525 66 G N 0.390 109.314 108.800 0.207 0.000 2.488 66 G HA2 0.558 4.518 3.960 -0.000 0.000 0.318 66 G HA3 0.558 4.518 3.960 -0.000 0.000 0.318 66 G C -2.725 172.217 174.900 0.070 0.000 1.188 66 G CA -1.718 43.445 45.100 0.106 0.000 0.944 66 G HN 0.355 nan 8.290 nan 0.000 0.495 67 P HA 0.153 nan 4.420 nan 0.000 0.271 67 P C 0.260 177.553 177.300 -0.011 0.000 1.216 67 P CA -0.456 62.650 63.100 0.009 0.000 0.776 67 P CB 1.210 32.917 31.700 0.012 0.000 0.881 68 R N 2.514 122.991 120.500 -0.040 0.000 2.890 68 R HA -0.017 4.323 4.340 -0.000 0.000 0.271 68 R C 0.345 176.627 176.300 -0.030 0.000 0.983 68 R CA 0.699 56.764 56.100 -0.058 0.000 1.145 68 R CB 0.342 30.605 30.300 -0.063 0.000 1.050 68 R HN 0.548 nan 8.270 nan 0.000 0.465 69 R N 0.170 120.652 120.500 -0.029 0.000 2.922 69 R HA 0.302 4.642 4.340 -0.000 0.000 0.256 69 R C -0.665 175.630 176.300 -0.008 0.000 1.138 69 R CA -0.972 55.123 56.100 -0.008 0.000 0.995 69 R CB 1.511 31.814 30.300 0.005 0.000 1.226 69 R HN 0.615 nan 8.270 nan 0.000 0.481 70 Q N -0.545 119.256 119.800 0.001 0.000 2.385 70 Q HA 0.579 4.919 4.340 -0.000 0.000 0.262 70 Q C 0.028 176.032 176.000 0.006 0.000 1.050 70 Q CA -0.554 55.250 55.803 0.001 0.000 0.903 70 Q CB 1.770 30.509 28.738 0.003 0.000 1.325 70 Q HN 0.792 nan 8.270 nan 0.000 0.485 71 G N 0.469 109.273 108.800 0.006 0.000 2.645 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 71 G C -2.480 172.427 174.900 0.011 0.000 1.322 71 G CA -1.004 44.102 45.100 0.009 0.000 0.898 71 G HN 0.465 nan 8.290 nan 0.000 0.573 72 P HA 0.344 nan 4.420 nan 0.000 0.267 72 P C 0.103 177.417 177.300 0.023 0.000 1.200 72 P CA 1.139 64.250 63.100 0.019 0.000 0.772 72 P CB 0.354 32.066 31.700 0.020 0.000 0.855 73 D N 2.340 122.756 120.400 0.027 0.000 2.904 73 D HA -0.130 4.510 4.640 -0.000 0.000 0.231 73 D C -1.226 175.089 176.300 0.025 0.000 1.185 73 D CA 0.168 54.190 54.000 0.037 0.000 0.783 73 D CB -0.359 40.472 40.800 0.053 0.000 0.961 73 D HN 0.281 nan 8.370 nan 0.000 0.409 74 P HA -0.161 nan 4.420 nan 0.000 0.231 74 P C 0.272 177.545 177.300 -0.046 0.000 1.158 74 P CA 0.460 63.551 63.100 -0.015 0.000 0.763 74 P CB 0.104 31.791 31.700 -0.021 0.000 0.805 75 R N 1.798 122.269 120.500 -0.047 0.000 2.585 75 R HA 0.088 4.428 4.340 -0.000 0.000 0.275 75 R C -1.623 174.609 176.300 -0.114 0.000 1.018 75 R CA -1.133 54.873 56.100 -0.157 0.000 1.072 75 R CB -0.574 29.711 30.300 -0.025 0.000 0.953 75 R HN 0.259 nan 8.270 nan 0.000 0.419 76 P HA -0.066 nan 4.420 nan 0.000 0.285 76 P C -0.434 176.901 177.300 0.059 0.000 1.282 76 P CA -0.003 63.060 63.100 -0.062 0.000 0.778 76 P CB 0.615 32.268 31.700 -0.079 0.000 1.222 77 E N -0.993 119.256 120.200 0.081 0.000 3.262 77 E HA 0.253 4.603 4.350 -0.000 0.000 0.257 77 E C -0.314 176.325 176.600 0.064 0.000 1.195 77 E CA -0.552 55.906 56.400 0.096 0.000 1.160 77 E CB 0.813 30.576 29.700 0.104 0.000 1.416 77 E HN 0.356 nan 8.360 nan 0.000 0.630 78 Q N -0.810 118.921 119.800 -0.115 0.000 2.511 78 Q HA 0.261 4.601 4.340 -0.000 0.000 0.289 78 Q C 0.305 176.106 176.000 -0.333 0.000 1.021 78 Q CA -0.681 54.999 55.803 -0.205 0.000 0.785 78 Q CB 2.288 30.880 28.738 -0.242 0.000 1.472 78 Q HN 0.387 nan 8.270 nan 0.000 0.411 79 V N 0.294 120.125 119.914 -0.138 0.000 2.591 79 V HA 0.006 4.126 4.120 -0.000 0.000 0.249 79 V C 0.715 176.933 176.094 0.207 0.000 1.053 79 V CA 1.241 63.570 62.300 0.047 0.000 1.068 79 V CB 0.054 31.938 31.823 0.102 0.000 0.689 79 V HN 0.574 nan 8.190 nan 0.000 0.462 80 I N 0.056 120.627 120.570 0.002 0.000 2.412 80 I HA 0.285 4.455 4.170 -0.000 0.000 0.279 80 I C 0.936 176.960 176.117 -0.155 0.000 1.063 80 I CA -0.287 60.993 61.300 -0.033 0.000 1.193 80 I CB 1.013 38.911 38.000 -0.169 0.000 1.370 80 I HN 0.239 nan 8.210 nan 0.000 0.479 81 H N 2.246 121.284 119.070 -0.053 0.000 2.317 81 H HA -0.002 4.554 4.556 -0.000 0.000 0.304 81 H C 0.383 175.525 175.328 -0.310 0.000 1.067 81 H CA 1.124 57.113 56.048 -0.099 0.000 1.352 81 H CB 0.009 29.806 29.762 0.060 0.000 1.398 81 H HN 0.513 nan 8.280 nan 0.000 0.510 82 H N -0.403 118.277 119.070 -0.650 0.000 2.727 82 H HA 0.409 4.965 4.556 -0.000 0.000 0.330 82 H C -1.586 173.278 175.328 -0.774 0.000 0.986 82 H CA -1.246 54.247 56.048 -0.924 0.000 1.251 82 H CB 0.589 29.288 29.762 -1.770 0.000 1.493 82 H HN 0.145 nan 8.280 nan 0.000 0.515 83 I N 4.900 124.935 120.570 -0.892 0.000 2.436 83 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 83 I C -1.291 174.376 176.117 -0.750 0.000 1.010 83 I CA -0.374 60.494 61.300 -0.721 0.000 1.098 83 I CB 0.893 38.617 38.000 -0.462 0.000 1.266 83 I HN 0.752 nan 8.210 nan 0.000 0.434 84 R N 5.766 125.889 120.500 -0.629 0.000 2.584 84 R HA 0.528 4.868 4.340 -0.000 0.000 0.276 84 R C -1.221 174.957 176.300 -0.203 0.000 1.046 84 R CA -0.900 54.967 56.100 -0.389 0.000 0.906 84 R CB 1.477 31.567 30.300 -0.350 0.000 1.215 84 R HN 0.749 nan 8.270 nan 0.000 0.449 85 R N 4.142 124.561 120.500 -0.135 0.000 2.410 85 R HA 0.271 4.611 4.340 -0.000 0.000 0.288 85 R C 0.344 176.612 176.300 -0.054 0.000 1.051 85 R CA -0.303 55.743 56.100 -0.090 0.000 1.021 85 R CB 0.680 30.934 30.300 -0.077 0.000 1.032 85 R HN 0.554 nan 8.270 nan 0.000 0.481 86 I N 0.827 121.370 120.570 -0.045 0.000 3.904 86 I HA 0.056 4.226 4.170 -0.000 0.000 0.235 86 I C 0.610 176.701 176.117 -0.044 0.000 1.062 86 I CA 0.401 61.683 61.300 -0.030 0.000 1.574 86 I CB -1.142 36.845 38.000 -0.021 0.000 1.503 86 I HN 0.521 nan 8.210 nan 0.000 0.463 87 S N 3.221 118.880 115.700 -0.069 0.000 2.507 87 S HA 0.074 4.544 4.470 -0.000 0.000 0.299 87 S C 0.180 174.736 174.600 -0.072 0.000 1.214 87 S CA 0.010 58.149 58.200 -0.102 0.000 1.137 87 S CB -0.506 62.587 63.200 -0.179 0.000 1.009 87 S HN 0.139 nan 8.310 nan 0.000 0.512 88 K N 4.654 125.022 120.400 -0.052 0.000 2.267 88 K HA 0.401 4.721 4.320 -0.000 0.000 0.236 88 K C -1.834 174.749 176.600 -0.028 0.000 1.030 88 K CA -2.191 54.075 56.287 -0.036 0.000 0.930 88 K CB 0.235 32.719 32.500 -0.026 0.000 1.182 88 K HN 0.176 nan 8.250 nan 0.000 0.474 89 P HA -0.096 nan 4.420 nan 0.000 0.216 89 P C 1.103 178.402 177.300 -0.002 0.000 1.153 89 P CA 1.091 64.184 63.100 -0.012 0.000 0.844 89 P CB 0.066 31.757 31.700 -0.015 0.000 0.787 90 G N -0.924 107.873 108.800 -0.004 0.000 2.403 90 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 90 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 90 G C 0.890 175.796 174.900 0.009 0.000 1.154 90 G CA 0.128 45.230 45.100 0.002 0.000 0.784 90 G HN 0.180 nan 8.290 nan 0.000 0.538 91 R N 0.546 121.049 120.500 0.005 0.000 2.407 91 R HA 0.277 4.617 4.340 -0.000 0.000 0.298 91 R C -0.475 175.826 176.300 0.001 0.000 1.166 91 R CA -0.712 55.395 56.100 0.011 0.000 1.006 91 R CB 0.499 30.802 30.300 0.006 0.000 1.145 91 R HN -0.006 nan 8.270 nan 0.000 0.538 92 R N 1.941 122.459 120.500 0.030 0.000 2.539 92 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 92 R C -0.549 175.727 176.300 -0.040 0.000 1.077 92 R CA -0.271 55.826 56.100 -0.004 0.000 1.097 92 R CB 1.446 31.864 30.300 0.198 0.000 1.018 92 R HN 0.256 nan 8.270 nan 0.000 0.483 93 V N 4.122 123.876 119.914 -0.267 0.000 2.531 93 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 93 V C -1.170 174.665 176.094 -0.432 0.000 1.034 93 V CA -0.779 61.407 62.300 -0.190 0.000 0.865 93 V CB 1.582 33.334 31.823 -0.118 0.000 0.995 93 V HN 0.617 nan 8.190 nan 0.000 0.424 94 Y N 3.409 123.717 120.300 0.012 0.000 2.594 94 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 94 Y C 0.228 176.136 175.900 0.014 0.000 1.019 94 Y CA -0.956 57.151 58.100 0.013 0.000 1.306 94 Y CB 1.879 40.344 38.460 0.008 0.000 1.094 94 Y HN 0.590 nan 8.280 nan 0.000 0.534 95 V N -0.046 119.924 119.914 0.092 0.000 2.637 95 V HA 0.507 4.627 4.120 -0.000 0.000 0.296 95 V C 0.983 177.124 176.094 0.079 0.000 1.046 95 V CA 0.495 62.837 62.300 0.070 0.000 1.066 95 V CB 0.983 32.830 31.823 0.039 0.000 0.968 95 V HN 0.784 nan 8.190 nan 0.000 0.483 96 G N 2.176 111.014 108.800 0.063 0.000 2.679 96 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 96 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 96 G C 0.949 175.876 174.900 0.045 0.000 1.315 96 G CA 1.594 46.726 45.100 0.053 0.000 0.836 96 G HN 1.303 nan 8.290 nan 0.000 0.580 97 V N -0.760 119.176 119.914 0.035 0.000 4.311 97 V HA 0.125 4.245 4.120 -0.000 0.000 0.154 97 V C 1.828 177.937 176.094 0.026 0.000 1.381 97 V CA 1.191 63.509 62.300 0.031 0.000 1.066 97 V CB -0.399 31.440 31.823 0.027 0.000 1.129 97 V HN 0.552 nan 8.190 nan 0.000 0.612 98 K N 0.530 120.943 120.400 0.022 0.000 2.555 98 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 98 K C 1.014 177.626 176.600 0.019 0.000 1.032 98 K CA 1.670 57.968 56.287 0.018 0.000 1.004 98 K CB -0.029 32.481 32.500 0.016 0.000 0.804 98 K HN 0.630 nan 8.250 nan 0.000 0.496 99 E N 1.003 121.217 120.200 0.023 0.000 2.474 99 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 99 E C 0.012 176.627 176.600 0.024 0.000 1.039 99 E CA -0.338 56.076 56.400 0.024 0.000 0.881 99 E CB 0.223 29.940 29.700 0.029 0.000 0.970 99 E HN 0.275 nan 8.360 nan 0.000 0.486 100 I N 2.957 123.542 120.570 0.025 0.000 2.872 100 I HA -0.013 4.157 4.170 -0.000 0.000 0.291 100 I C -1.885 174.246 176.117 0.023 0.000 1.216 100 I CA -1.455 59.860 61.300 0.025 0.000 1.424 100 I CB 0.021 38.037 38.000 0.026 0.000 1.351 100 I HN -0.154 nan 8.210 nan 0.000 0.592 101 P HA 0.292 nan 4.420 nan 0.000 0.277 101 P C -1.124 176.190 177.300 0.024 0.000 1.271 101 P CA -0.535 62.581 63.100 0.026 0.000 0.795 101 P CB 0.572 32.294 31.700 0.037 0.000 1.101 102 R N -0.278 120.231 120.500 0.015 0.000 2.748 102 R HA 0.301 4.641 4.340 -0.000 0.000 0.283 102 R C -1.050 175.245 176.300 -0.008 0.000 1.507 102 R CA -0.464 55.638 56.100 0.004 0.000 1.666 102 R CB -0.620 29.674 30.300 -0.010 0.000 1.237 102 R HN 0.066 nan 8.270 nan 0.000 0.633 103 V N 2.248 122.176 119.914 0.024 0.000 2.703 103 V HA -0.197 3.923 4.120 -0.000 0.000 0.300 103 V C 1.253 177.282 176.094 -0.108 0.000 1.063 103 V CA 0.602 62.919 62.300 0.028 0.000 1.240 103 V CB -0.317 31.593 31.823 0.145 0.000 0.845 103 V HN 0.772 nan 8.190 nan 0.000 0.476 104 R N 3.222 123.547 120.500 -0.293 0.000 3.627 104 R HA -0.275 4.065 4.340 -0.000 0.000 0.281 104 R C 1.199 177.335 176.300 -0.274 0.000 1.140 104 R CA 1.374 57.173 56.100 -0.500 0.000 0.761 104 R CB -1.621 28.215 30.300 -0.773 0.000 1.181 104 R HN 1.011 nan 8.270 nan 0.000 0.472 105 R N -4.280 116.120 120.500 -0.166 0.000 3.902 105 R HA -0.231 4.109 4.340 -0.000 0.000 0.445 105 R C 1.065 177.320 176.300 -0.075 0.000 0.709 105 R CA 3.072 59.107 56.100 -0.108 0.000 1.607 105 R CB -1.726 28.504 30.300 -0.117 0.000 2.233 105 R HN 1.017 nan 8.270 nan 0.000 0.430 106 G N -2.350 106.402 108.800 -0.079 0.000 3.953 106 G HA2 0.005 3.965 3.960 -0.000 0.000 0.175 106 G HA3 0.005 3.965 3.960 -0.000 0.000 0.175 106 G C 0.595 175.485 174.900 -0.017 0.000 0.875 106 G CA 0.082 45.160 45.100 -0.036 0.000 0.908 106 G HN 0.123 nan 8.290 nan 0.000 0.367 107 L N 1.803 122.999 121.223 -0.046 0.000 2.633 107 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 107 L C 1.385 178.315 176.870 0.100 0.000 1.163 107 L CA 0.767 55.608 54.840 0.001 0.000 0.859 107 L CB -0.530 41.504 42.059 -0.043 0.000 0.973 107 L HN 0.313 nan 8.230 nan 0.000 0.451 108 G N -0.185 108.666 108.800 0.086 0.000 2.537 108 G HA2 0.642 4.602 3.960 -0.000 0.000 0.308 108 G HA3 0.642 4.602 3.960 -0.000 0.000 0.308 108 G C -1.440 173.586 174.900 0.209 0.000 1.237 108 G CA -0.424 44.819 45.100 0.238 0.000 0.968 108 G HN -0.054 nan 8.290 nan 0.000 0.481 109 I N -0.288 120.440 120.570 0.264 0.000 2.740 109 I HA 0.727 4.897 4.170 -0.000 0.000 0.303 109 I C -0.394 175.799 176.117 0.127 0.000 1.044 109 I CA -1.403 60.006 61.300 0.182 0.000 1.064 109 I CB 2.227 40.361 38.000 0.224 0.000 1.249 109 I HN 0.584 nan 8.210 nan 0.000 0.433 110 A N 8.413 131.284 122.820 0.085 0.000 2.508 110 A HA 0.562 4.882 4.320 -0.000 0.000 0.336 110 A C -0.488 177.113 177.584 0.029 0.000 1.360 110 A CA -0.541 51.528 52.037 0.054 0.000 0.841 110 A CB -0.125 18.906 19.000 0.051 0.000 1.136 110 A HN 0.626 nan 8.150 nan 0.000 0.489 111 I N 2.807 123.379 120.570 0.003 0.000 2.588 111 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 111 I C -0.199 175.910 176.117 -0.013 0.000 1.119 111 I CA 0.011 61.301 61.300 -0.016 0.000 1.419 111 I CB 0.690 38.654 38.000 -0.060 0.000 1.394 111 I HN 0.651 nan 8.210 nan 0.000 0.562 112 L N 2.416 123.639 121.223 0.000 0.000 2.653 112 L HA 0.565 4.905 4.340 -0.000 0.000 0.257 112 L C -0.669 176.232 176.870 0.051 0.000 0.969 112 L CA -0.617 54.234 54.840 0.019 0.000 0.869 112 L CB 1.680 43.748 42.059 0.016 0.000 1.439 112 L HN 0.297 nan 8.230 nan 0.000 0.414 113 S N 0.378 116.132 115.700 0.090 0.000 2.586 113 S HA 0.854 5.324 4.470 -0.000 0.000 0.274 113 S C -0.047 174.611 174.600 0.098 0.000 1.281 113 S CA 0.105 58.385 58.200 0.134 0.000 1.035 113 S CB 1.125 64.442 63.200 0.195 0.000 0.962 113 S HN 1.015 nan 8.310 nan 0.000 0.512 114 T N -1.918 112.693 114.554 0.094 0.000 2.843 114 T HA 0.390 4.740 4.350 -0.000 0.000 0.302 114 T C 0.795 175.537 174.700 0.069 0.000 1.232 114 T CA -0.560 61.586 62.100 0.077 0.000 1.009 114 T CB 1.224 70.129 68.868 0.061 0.000 1.254 114 T HN 0.286 nan 8.240 nan 0.000 0.504 115 S N -0.106 115.628 115.700 0.058 0.000 2.493 115 S HA -0.055 4.415 4.470 -0.000 0.000 0.243 115 S C 0.804 175.430 174.600 0.044 0.000 0.991 115 S CA 0.760 58.988 58.200 0.046 0.000 0.957 115 S CB -0.576 62.645 63.200 0.036 0.000 0.756 115 S HN 0.543 nan 8.310 nan 0.000 0.521 116 K N 1.815 122.243 120.400 0.047 0.000 2.981 116 K HA 0.335 4.655 4.320 -0.000 0.000 0.213 116 K C 0.871 177.501 176.600 0.050 0.000 1.154 116 K CA 0.340 56.653 56.287 0.043 0.000 1.111 116 K CB -0.088 32.434 32.500 0.037 0.000 0.975 116 K HN 0.415 nan 8.250 nan 0.000 0.462 117 G N 0.396 109.233 108.800 0.062 0.000 2.806 117 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.236 117 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.236 117 G C -0.212 174.734 174.900 0.075 0.000 1.387 117 G CA -0.634 44.511 45.100 0.075 0.000 0.884 117 G HN 0.096 nan 8.290 nan 0.000 0.560 118 V N 1.799 121.753 119.914 0.067 0.000 2.425 118 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 118 V C 1.377 177.481 176.094 0.017 0.000 1.017 118 V CA 0.594 62.911 62.300 0.029 0.000 1.062 118 V CB -0.265 31.525 31.823 -0.056 0.000 0.997 118 V HN 0.621 nan 8.190 nan 0.000 0.476 119 L N 4.263 125.500 121.223 0.024 0.000 2.755 119 L HA 0.807 5.147 4.340 -0.000 0.000 0.243 119 L C 0.486 177.369 176.870 0.022 0.000 1.579 119 L CA -0.607 54.249 54.840 0.025 0.000 1.669 119 L CB 1.895 43.974 42.059 0.033 0.000 2.294 119 L HN 0.669 nan 8.230 nan 0.000 0.588 120 T N -4.525 110.048 114.554 0.031 0.000 2.816 120 T HA 0.223 4.573 4.350 -0.000 0.000 0.299 120 T C -0.148 174.575 174.700 0.038 0.000 1.230 120 T CA -0.348 61.775 62.100 0.037 0.000 1.007 120 T CB 1.634 70.532 68.868 0.051 0.000 1.289 120 T HN 0.615 nan 8.240 nan 0.000 0.508 121 D N 1.592 122.018 120.400 0.043 0.000 2.205 121 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 121 D C 1.938 178.259 176.300 0.034 0.000 1.002 121 D CA 1.720 55.743 54.000 0.039 0.000 0.848 121 D CB -0.437 40.388 40.800 0.043 0.000 0.975 121 D HN 0.666 nan 8.370 nan 0.000 0.449 122 R N 0.608 121.130 120.500 0.036 0.000 2.115 122 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 122 R C 2.550 178.867 176.300 0.028 0.000 1.133 122 R CA 1.884 58.002 56.100 0.030 0.000 0.935 122 R CB -0.589 29.730 30.300 0.031 0.000 0.853 122 R HN 0.413 nan 8.270 nan 0.000 0.433 123 E N 0.332 120.550 120.200 0.031 0.000 2.160 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 123 E C 1.987 178.603 176.600 0.028 0.000 0.991 123 E CA 1.166 57.583 56.400 0.029 0.000 0.810 123 E CB -0.104 29.614 29.700 0.031 0.000 0.742 123 E HN 0.433 nan 8.360 nan 0.000 0.466 124 A N 1.451 124.289 122.820 0.030 0.000 1.840 124 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 124 A C 2.029 179.629 177.584 0.027 0.000 1.198 124 A CA 0.917 52.973 52.037 0.030 0.000 0.608 124 A CB -0.289 18.730 19.000 0.032 0.000 0.839 124 A HN 0.027 nan 8.150 nan 0.000 0.443 125 R N -0.334 120.182 120.500 0.026 0.000 2.249 125 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 125 R C 2.139 178.452 176.300 0.020 0.000 1.121 125 R CA 1.454 57.567 56.100 0.022 0.000 0.997 125 R CB -0.211 30.101 30.300 0.021 0.000 0.867 125 R HN 0.604 nan 8.270 nan 0.000 0.465 126 K N 0.619 121.032 120.400 0.021 0.000 1.975 126 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 126 K C 1.723 178.334 176.600 0.019 0.000 1.041 126 K CA 0.748 57.047 56.287 0.019 0.000 0.942 126 K CB 0.081 32.593 32.500 0.020 0.000 0.729 126 K HN 0.010 nan 8.250 nan 0.000 0.439 127 L N 0.893 122.128 121.223 0.021 0.000 2.549 127 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 127 L C 0.815 177.698 176.870 0.021 0.000 1.162 127 L CA 1.716 56.568 54.840 0.021 0.000 0.834 127 L CB -1.308 40.766 42.059 0.024 0.000 0.947 127 L HN 0.740 nan 8.230 nan 0.000 0.452 128 G N 0.683 109.496 108.800 0.021 0.000 2.326 128 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.286 128 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.286 128 G C 0.067 174.982 174.900 0.024 0.000 1.096 128 G CA 0.381 45.494 45.100 0.021 0.000 1.003 128 G HN 0.369 nan 8.290 nan 0.000 0.503 129 V N -2.670 117.261 119.914 0.028 0.000 3.156 129 V HA 1.118 5.238 4.120 -0.000 0.000 0.310 129 V C 0.589 176.706 176.094 0.039 0.000 1.234 129 V CA -0.212 62.108 62.300 0.033 0.000 1.065 129 V CB 1.825 33.669 31.823 0.036 0.000 1.088 129 V HN 1.860 nan 8.190 nan 0.000 0.451 130 G N -2.148 106.680 108.800 0.047 0.000 2.600 130 G HA2 0.933 4.893 3.960 -0.000 0.000 0.293 130 G HA3 0.933 4.893 3.960 -0.000 0.000 0.293 130 G C -0.459 174.488 174.900 0.077 0.000 1.408 130 G CA 0.157 45.290 45.100 0.056 0.000 0.782 130 G HN 2.055 nan 8.290 nan 0.000 0.482 131 G N -1.334 107.521 108.800 0.091 0.000 2.344 131 G HA2 0.423 4.383 3.960 -0.000 0.000 0.282 131 G HA3 0.423 4.383 3.960 -0.000 0.000 0.282 131 G C -1.062 173.877 174.900 0.066 0.000 1.281 131 G CA -0.258 44.925 45.100 0.139 0.000 0.877 131 G HN 0.776 nan 8.290 nan 0.000 0.494 132 E N 0.095 120.289 120.200 -0.011 0.000 2.606 132 E HA 0.050 4.400 4.350 -0.000 0.000 0.248 132 E C 0.255 176.774 176.600 -0.135 0.000 1.005 132 E CA -0.234 55.983 56.400 -0.305 0.000 0.946 132 E CB 0.263 29.765 29.700 -0.329 0.000 0.928 132 E HN 0.453 nan 8.360 nan 0.000 0.494 133 L N 7.877 129.013 121.223 -0.145 0.000 2.415 133 L HA -0.021 4.319 4.340 -0.000 0.000 0.269 133 L C 1.068 177.899 176.870 -0.065 0.000 1.244 133 L CA -0.650 54.150 54.840 -0.067 0.000 1.113 133 L CB -0.041 41.988 42.059 -0.049 0.000 1.352 133 L HN 0.764 nan 8.230 nan 0.000 0.433 134 I N 2.480 123.028 120.570 -0.037 0.000 2.064 134 I HA -0.293 3.877 4.170 -0.000 0.000 0.234 134 I C 1.127 177.218 176.117 -0.043 0.000 1.019 134 I CA 1.454 62.742 61.300 -0.021 0.000 1.301 134 I CB -1.355 36.643 38.000 -0.004 0.000 1.017 134 I HN 0.784 nan 8.210 nan 0.000 0.392 135 C N -0.897 118.374 119.300 -0.049 0.000 3.275 135 C HA 0.597 5.057 4.460 -0.000 0.000 0.340 135 C C -0.627 174.333 174.990 -0.049 0.000 1.366 135 C CA -1.085 57.896 59.018 -0.063 0.000 1.227 135 C CB 1.247 28.924 27.740 -0.104 0.000 1.512 135 C HN 0.621 nan 8.230 nan 0.000 0.461 136 E N 1.371 121.546 120.200 -0.042 0.000 2.212 136 E HA 0.852 5.202 4.350 -0.000 0.000 0.270 136 E C -1.025 175.529 176.600 -0.077 0.000 0.956 136 E CA -0.759 55.654 56.400 0.021 0.000 0.825 136 E CB 1.972 31.758 29.700 0.144 0.000 1.167 136 E HN 0.809 nan 8.360 nan 0.000 0.400 137 V N 1.964 121.879 119.914 0.002 0.000 3.049 137 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 137 V C -0.839 175.350 176.094 0.159 0.000 1.148 137 V CA -0.729 61.456 62.300 -0.191 0.000 0.990 137 V CB 1.369 32.902 31.823 -0.484 0.000 1.039 137 V HN 0.991 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.265 121.300 -0.058 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.485 57.345 0.234 0.000 1.226 138 W CB 0.000 29.572 29.460 0.186 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535