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 1b54_1_A DATA FIRST_RESID 4 DATA SEQUENCE GITYDEDRKT QLIAQYESVR EVVNAEAKNV HXXXXXSKIL LLVVSKLKPA DATA SEQUENCE SDIQILYDHG VREFGENYVQ ELIEKAKLLP DDIKWHFIGG LQTNKCKDLA DATA SEQUENCE KVPNLYSVET IDSLKKAKKL NESRAKFQPD CNPILCNVQI NTSHEDQKSG DATA SEQUENCE LNNEAEIFEV IDFFLSEECK YIKLNGLMTI GSWXXXXXXX XENRDFATLV DATA SEQUENCE EWKKKIDAKF GTSLKLSMGM SADFREAIRQ GTAEVRIGTD IFG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 4 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 5 I N 2.824 123.409 120.570 0.026 0.000 2.342 5 I HA 0.402 4.575 4.170 0.004 0.000 0.291 5 I C 0.240 176.392 176.117 0.060 0.000 1.010 5 I CA -0.195 61.136 61.300 0.052 0.000 1.308 5 I CB 0.604 38.654 38.000 0.083 0.000 1.400 5 I HN 0.180 nan 8.210 nan 0.000 0.488 6 T N 7.586 122.141 114.554 0.001 0.000 2.869 6 T HA 0.456 4.808 4.350 0.004 0.000 0.295 6 T C -0.464 174.248 174.700 0.020 0.000 0.987 6 T CA 0.067 62.111 62.100 -0.094 0.000 1.109 6 T CB 0.363 69.185 68.868 -0.077 0.000 0.932 6 T HN 0.473 nan 8.240 nan 0.000 0.518 7 Y N -0.416 119.894 120.300 0.016 0.000 2.562 7 Y HA 0.622 5.175 4.550 0.004 0.000 0.345 7 Y C -0.576 175.335 175.900 0.019 0.000 1.045 7 Y CA -2.113 55.999 58.100 0.021 0.000 1.028 7 Y CB 0.644 39.121 38.460 0.029 0.000 1.297 7 Y HN 0.553 nan 8.280 nan 0.000 0.463 8 D N 1.723 122.261 120.400 0.231 0.000 2.414 8 D HA 0.065 4.707 4.640 0.004 0.000 0.242 8 D C 0.793 177.207 176.300 0.191 0.000 1.129 8 D CA 0.044 54.131 54.000 0.144 0.000 0.885 8 D CB 1.127 41.987 40.800 0.100 0.000 1.198 8 D HN 0.658 nan 8.370 nan 0.000 0.437 9 E N 2.422 122.694 120.200 0.120 0.000 2.150 9 E HA -0.158 4.195 4.350 0.004 0.000 0.193 9 E C 0.875 177.526 176.600 0.084 0.000 0.985 9 E CA 0.790 57.259 56.400 0.115 0.000 0.814 9 E CB -0.014 29.727 29.700 0.067 0.000 0.752 9 E HN 0.583 nan 8.360 nan 0.000 0.466 10 D N 0.676 121.114 120.400 0.063 0.000 2.183 10 D HA -0.102 4.541 4.640 0.004 0.000 0.203 10 D C 1.985 178.307 176.300 0.037 0.000 0.969 10 D CA 0.737 54.762 54.000 0.042 0.000 0.842 10 D CB -0.026 40.794 40.800 0.034 0.000 0.957 10 D HN -0.026 nan 8.370 nan 0.000 0.484 11 R N 1.327 121.859 120.500 0.052 0.000 2.115 11 R HA -0.023 4.319 4.340 0.004 0.000 0.226 11 R C 1.845 178.144 176.300 -0.001 0.000 1.100 11 R CA 1.329 57.450 56.100 0.036 0.000 0.980 11 R CB -0.228 30.107 30.300 0.058 0.000 0.875 11 R HN 0.089 nan 8.270 nan 0.000 0.445 12 K N -0.608 119.803 120.400 0.018 0.000 1.985 12 K HA -0.106 4.216 4.320 0.004 0.000 0.210 12 K C 1.493 178.055 176.600 -0.064 0.000 1.047 12 K CA 2.074 58.331 56.287 -0.051 0.000 0.932 12 K CB -0.431 32.112 32.500 0.072 0.000 0.716 12 K HN 0.162 nan 8.250 nan 0.000 0.439 13 T N 1.191 115.734 114.554 -0.019 0.000 2.803 13 T HA -0.207 4.146 4.350 0.004 0.000 0.269 13 T C 1.847 176.517 174.700 -0.049 0.000 1.052 13 T CA 1.645 63.726 62.100 -0.032 0.000 1.136 13 T CB -0.158 68.708 68.868 -0.004 0.000 0.864 13 T HN 0.421 nan 8.240 nan 0.000 0.467 14 Q N 0.014 119.792 119.800 -0.037 0.000 2.137 14 Q HA 0.068 4.410 4.340 0.004 0.000 0.198 14 Q C 2.341 178.303 176.000 -0.063 0.000 0.960 14 Q CA 0.685 56.466 55.803 -0.036 0.000 0.847 14 Q CB -0.142 28.589 28.738 -0.012 0.000 0.915 14 Q HN 0.463 nan 8.270 nan 0.000 0.448 15 L N 0.495 121.665 121.223 -0.089 0.000 2.027 15 L HA -0.170 4.173 4.340 0.004 0.000 0.206 15 L C 2.322 179.092 176.870 -0.167 0.000 1.074 15 L CA 0.976 55.732 54.840 -0.140 0.000 0.745 15 L CB -0.189 41.773 42.059 -0.160 0.000 0.898 15 L HN 0.317 nan 8.230 nan 0.000 0.433 16 I N -0.492 119.951 120.570 -0.212 0.000 2.286 16 I HA -0.266 3.906 4.170 0.004 0.000 0.248 16 I C 2.692 178.720 176.117 -0.148 0.000 1.115 16 I CA 1.083 62.196 61.300 -0.311 0.000 1.392 16 I CB -0.319 37.380 38.000 -0.502 0.000 1.065 16 I HN 0.228 nan 8.210 nan 0.000 0.418 17 A N -0.009 122.748 122.820 -0.105 0.000 1.858 17 A HA -0.267 4.055 4.320 0.004 0.000 0.216 17 A C 2.252 179.808 177.584 -0.047 0.000 1.190 17 A CA 1.617 53.618 52.037 -0.059 0.000 0.617 17 A CB -0.656 18.317 19.000 -0.045 0.000 0.827 17 A HN 0.401 nan 8.150 nan 0.000 0.443 18 Q N -2.069 117.699 119.800 -0.052 0.000 2.124 18 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 18 Q C 1.957 177.916 176.000 -0.068 0.000 0.977 18 Q CA 1.983 57.752 55.803 -0.057 0.000 0.850 18 Q CB -0.357 28.342 28.738 -0.065 0.000 0.901 18 Q HN 0.855 nan 8.270 nan 0.000 0.429 19 Y N 1.214 121.401 120.300 -0.188 0.000 2.163 19 Y HA -0.208 4.344 4.550 0.004 0.000 0.288 19 Y C 1.970 177.795 175.900 -0.125 0.000 1.136 19 Y CA 1.423 59.408 58.100 -0.191 0.000 1.147 19 Y CB 0.087 38.420 38.460 -0.211 0.000 0.987 19 Y HN 0.003 nan 8.280 nan 0.000 0.509 20 E N 0.231 120.370 120.200 -0.101 0.000 2.110 20 E HA -0.188 4.164 4.350 0.004 0.000 0.193 20 E C 2.450 178.937 176.600 -0.188 0.000 0.988 20 E CA 1.466 57.773 56.400 -0.154 0.000 0.804 20 E CB -0.554 29.165 29.700 0.033 0.000 0.745 20 E HN 0.655 nan 8.360 nan 0.000 0.458 21 S N 0.071 115.690 115.700 -0.134 0.000 2.402 21 S HA -0.075 4.398 4.470 0.004 0.000 0.229 21 S C 2.223 176.750 174.600 -0.122 0.000 1.021 21 S CA 1.014 59.156 58.200 -0.097 0.000 0.974 21 S CB -0.405 62.760 63.200 -0.057 0.000 0.800 21 S HN 0.042 nan 8.310 nan 0.000 0.484 22 V N 2.035 121.824 119.914 -0.208 0.000 2.379 22 V HA -0.006 4.117 4.120 0.004 0.000 0.245 22 V C 2.888 178.814 176.094 -0.279 0.000 1.044 22 V CA 1.907 64.058 62.300 -0.248 0.000 1.036 22 V CB -0.776 30.840 31.823 -0.343 0.000 0.664 22 V HN 0.496 nan 8.190 nan 0.000 0.453 23 R N -0.119 120.131 120.500 -0.416 0.000 2.148 23 R HA -0.141 4.202 4.340 0.004 0.000 0.227 23 R C 2.205 178.392 176.300 -0.189 0.000 1.103 23 R CA 1.175 57.049 56.100 -0.376 0.000 0.983 23 R CB 0.009 29.962 30.300 -0.579 0.000 0.874 23 R HN 0.461 nan 8.270 nan 0.000 0.451 24 E N -0.048 120.066 120.200 -0.143 0.000 2.107 24 E HA -0.099 4.253 4.350 0.004 0.000 0.191 24 E C 2.008 178.592 176.600 -0.028 0.000 0.982 24 E CA 0.918 57.275 56.400 -0.071 0.000 0.809 24 E CB -0.121 29.547 29.700 -0.054 0.000 0.756 24 E HN 0.174 nan 8.360 nan 0.000 0.459 25 V N 0.928 120.843 119.914 0.001 0.000 2.453 25 V HA -0.161 3.961 4.120 0.004 0.000 0.247 25 V C 2.482 178.643 176.094 0.112 0.000 1.048 25 V CA 0.972 63.316 62.300 0.074 0.000 1.049 25 V CB -0.367 31.557 31.823 0.168 0.000 0.672 25 V HN 0.049 nan 8.190 nan 0.000 0.457 26 V N 0.677 120.654 119.914 0.106 0.000 2.307 26 V HA -0.217 3.905 4.120 0.004 0.000 0.245 26 V C 2.319 178.432 176.094 0.032 0.000 1.045 26 V CA 2.105 64.470 62.300 0.107 0.000 1.024 26 V CB -0.814 31.015 31.823 0.010 0.000 0.651 26 V HN 0.542 nan 8.190 nan 0.000 0.449 27 N N 0.509 119.204 118.700 -0.008 0.000 2.188 27 N HA -0.069 4.674 4.740 0.004 0.000 0.184 27 N C 1.828 177.333 175.510 -0.008 0.000 1.018 27 N CA 1.560 54.600 53.050 -0.017 0.000 0.858 27 N CB -0.500 37.967 38.487 -0.034 0.000 0.989 27 N HN 0.485 nan 8.380 nan 0.000 0.426 28 A N 1.259 124.077 122.820 -0.003 0.000 1.898 28 A HA -0.084 4.239 4.320 0.004 0.000 0.216 28 A C 2.068 179.649 177.584 -0.006 0.000 1.181 28 A CA 1.072 53.106 52.037 -0.005 0.000 0.620 28 A CB -0.248 18.750 19.000 -0.004 0.000 0.819 28 A HN 0.123 nan 8.150 nan 0.000 0.442 29 E N -0.030 120.170 120.200 0.000 0.000 2.072 29 E HA -0.126 4.226 4.350 0.004 0.000 0.191 29 E C 2.390 178.985 176.600 -0.009 0.000 0.985 29 E CA 1.188 57.581 56.400 -0.013 0.000 0.801 29 E CB -0.458 29.231 29.700 -0.017 0.000 0.750 29 E HN 0.558 nan 8.360 nan 0.000 0.452 30 A N 1.562 124.382 122.820 -0.001 0.000 1.877 30 A HA -0.188 4.134 4.320 0.004 0.000 0.216 30 A C 2.108 179.692 177.584 -0.001 0.000 1.186 30 A CA 1.700 53.736 52.037 -0.001 0.000 0.620 30 A CB -0.437 18.562 19.000 -0.001 0.000 0.822 30 A HN 0.113 nan 8.150 nan 0.000 0.443 31 K N -0.113 120.285 120.400 -0.003 0.000 2.519 31 K HA -0.058 4.264 4.320 0.004 0.000 0.196 31 K C 1.155 177.752 176.600 -0.005 0.000 1.041 31 K CA 0.940 57.225 56.287 -0.003 0.000 0.954 31 K CB -0.225 32.271 32.500 -0.007 0.000 0.774 31 K HN 0.505 nan 8.250 nan 0.000 0.480 32 N N 0.386 119.081 118.700 -0.009 0.000 2.314 32 N HA 0.015 4.757 4.740 0.004 0.000 0.200 32 N C -0.665 174.835 175.510 -0.017 0.000 1.135 32 N CA -0.021 53.019 53.050 -0.017 0.000 0.835 32 N CB 0.587 39.062 38.487 -0.021 0.000 0.989 32 N HN -0.075 nan 8.380 nan 0.000 0.478 33 V N -0.638 119.275 119.914 -0.002 0.000 3.229 33 V HA 0.259 4.382 4.120 0.004 0.000 0.310 33 V C 0.540 176.664 176.094 0.051 0.000 1.206 33 V CA -0.922 61.386 62.300 0.013 0.000 1.051 33 V CB 1.388 33.227 31.823 0.028 0.000 1.183 33 V HN 0.137 nan 8.190 nan 0.000 0.466 41 K N 1.827 122.222 120.400 -0.008 0.000 2.159 41 K HA 0.679 5.001 4.320 0.004 0.000 0.266 41 K C -0.801 175.790 176.600 -0.014 0.000 0.975 41 K CA -0.454 55.825 56.287 -0.014 0.000 0.865 41 K CB 1.189 33.678 32.500 -0.018 0.000 1.087 41 K HN 0.326 nan 8.250 nan 0.000 0.446 42 I N 3.803 124.362 120.570 -0.020 0.000 2.428 42 I HA 0.222 4.394 4.170 0.004 0.000 0.296 42 I C -0.368 175.728 176.117 -0.034 0.000 0.985 42 I CA -1.218 60.068 61.300 -0.022 0.000 1.260 42 I CB 1.172 39.161 38.000 -0.019 0.000 1.389 42 I HN 0.373 nan 8.210 nan 0.000 0.484 43 L N 6.750 127.953 121.223 -0.032 0.000 2.326 43 L HA 0.352 4.695 4.340 0.004 0.000 0.278 43 L C -0.706 176.116 176.870 -0.081 0.000 1.092 43 L CA 0.136 54.945 54.840 -0.052 0.000 0.810 43 L CB 0.915 42.958 42.059 -0.027 0.000 1.153 43 L HN 0.527 nan 8.230 nan 0.000 0.439 44 L N 6.585 127.743 121.223 -0.108 0.000 2.314 44 L HA 0.330 4.672 4.340 0.004 0.000 0.275 44 L C -0.812 175.968 176.870 -0.151 0.000 1.068 44 L CA -0.870 53.891 54.840 -0.132 0.000 0.894 44 L CB 0.976 42.941 42.059 -0.157 0.000 1.275 44 L HN 0.669 nan 8.230 nan 0.000 0.432 45 L N 5.545 126.668 121.223 -0.166 0.000 2.369 45 L HA 0.180 4.522 4.340 0.004 0.000 0.279 45 L C -0.310 176.481 176.870 -0.131 0.000 1.108 45 L CA 0.292 54.996 54.840 -0.227 0.000 0.852 45 L CB 1.198 43.109 42.059 -0.245 0.000 1.169 45 L HN 0.251 nan 8.230 nan 0.000 0.452 46 V N 6.920 126.742 119.914 -0.152 0.000 2.387 46 V HA 0.106 4.229 4.120 0.004 0.000 0.260 46 V C 0.224 176.448 176.094 0.216 0.000 1.054 46 V CA -0.529 61.784 62.300 0.023 0.000 0.967 46 V CB 0.913 32.688 31.823 -0.080 0.000 1.036 46 V HN 0.511 nan 8.190 nan 0.000 0.481 47 V N 5.855 125.913 119.914 0.240 0.000 2.381 47 V HA 0.074 4.196 4.120 0.004 0.000 0.257 47 V C 1.281 177.536 176.094 0.268 0.000 1.057 47 V CA 0.584 63.020 62.300 0.226 0.000 1.013 47 V CB 0.792 32.698 31.823 0.139 0.000 1.069 47 V HN 1.057 nan 8.190 nan 0.000 0.484 48 S N 3.153 118.992 115.700 0.232 0.000 2.597 48 S HA 0.085 4.557 4.470 0.004 0.000 0.224 48 S C 0.751 175.283 174.600 -0.114 0.000 0.955 48 S CA -0.618 57.542 58.200 -0.067 0.000 0.933 48 S CB -0.335 62.966 63.200 0.169 0.000 0.788 48 S HN 0.840 nan 8.310 nan 0.000 0.488 49 K N 2.115 122.518 120.400 0.004 0.000 2.561 49 K HA 0.025 4.348 4.320 0.004 0.000 0.280 49 K C 0.411 176.998 176.600 -0.021 0.000 0.975 49 K CA 0.328 56.644 56.287 0.048 0.000 1.024 49 K CB -0.181 32.373 32.500 0.090 0.000 0.883 49 K HN 0.268 nan 8.250 nan 0.000 0.496 50 L N -1.799 119.433 121.223 0.016 0.000 4.988 50 L HA -0.292 4.051 4.340 0.004 0.000 0.439 50 L C -0.215 176.593 176.870 -0.103 0.000 1.080 50 L CA 0.990 55.807 54.840 -0.039 0.000 1.018 50 L CB -1.311 40.734 42.059 -0.023 0.000 1.945 50 L HN 0.757 nan 8.230 nan 0.000 0.782 51 K N 1.539 121.829 120.400 -0.183 0.000 2.143 51 K HA 0.466 4.789 4.320 0.004 0.000 0.272 51 K C -1.980 174.542 176.600 -0.129 0.000 1.001 51 K CA -1.761 54.372 56.287 -0.256 0.000 0.915 51 K CB 0.742 32.849 32.500 -0.654 0.000 1.047 51 K HN -0.091 nan 8.250 nan 0.000 0.458 52 P HA 0.033 nan 4.420 nan 0.000 0.272 52 P C 0.125 177.421 177.300 -0.006 0.000 1.223 52 P CA -0.057 63.029 63.100 -0.024 0.000 0.784 52 P CB 0.641 32.343 31.700 0.002 0.000 0.923 53 A N 2.389 125.212 122.820 0.004 0.000 2.070 53 A HA -0.155 4.168 4.320 0.004 0.000 0.220 53 A C 2.130 179.732 177.584 0.030 0.000 1.159 53 A CA 1.932 53.977 52.037 0.014 0.000 0.656 53 A CB -1.462 17.547 19.000 0.015 0.000 0.800 53 A HN 0.664 nan 8.150 nan 0.000 0.453 54 S N -0.067 115.668 115.700 0.057 0.000 2.406 54 S HA -0.141 4.332 4.470 0.004 0.000 0.228 54 S C 1.411 176.037 174.600 0.042 0.000 1.020 54 S CA 1.206 59.473 58.200 0.112 0.000 0.965 54 S CB -0.388 62.903 63.200 0.152 0.000 0.798 54 S HN 0.463 nan 8.310 nan 0.000 0.488 55 D N 1.900 122.331 120.400 0.052 0.000 2.117 55 D HA 0.070 4.713 4.640 0.004 0.000 0.198 55 D C 1.793 178.147 176.300 0.091 0.000 0.982 55 D CA 0.896 54.954 54.000 0.096 0.000 0.828 55 D CB -0.349 40.607 40.800 0.260 0.000 0.967 55 D HN 0.457 nan 8.370 nan 0.000 0.464 56 I N 0.179 120.773 120.570 0.040 0.000 2.315 56 I HA -0.245 3.928 4.170 0.004 0.000 0.248 56 I C 2.328 178.388 176.117 -0.095 0.000 1.117 56 I CA 0.760 61.978 61.300 -0.136 0.000 1.404 56 I CB -0.118 37.666 38.000 -0.359 0.000 1.071 56 I HN -0.037 nan 8.210 nan 0.000 0.419 57 Q N 1.479 121.257 119.800 -0.036 0.000 2.119 57 Q HA -0.158 4.185 4.340 0.004 0.000 0.201 57 Q C 2.097 178.090 176.000 -0.012 0.000 0.972 57 Q CA 1.668 57.504 55.803 0.055 0.000 0.847 57 Q CB -0.152 28.685 28.738 0.164 0.000 0.903 57 Q HN 0.476 nan 8.270 nan 0.000 0.433 58 I N -0.424 119.934 120.570 -0.353 0.000 2.099 58 I HA -0.294 3.878 4.170 0.004 0.000 0.239 58 I C 1.702 177.707 176.117 -0.188 0.000 1.066 58 I CA 0.838 61.763 61.300 -0.625 0.000 1.324 58 I CB -0.289 37.336 38.000 -0.626 0.000 1.037 58 I HN 0.293 nan 8.210 nan 0.000 0.401 59 L N -0.266 120.912 121.223 -0.076 0.000 2.046 59 L HA -0.245 4.097 4.340 0.004 0.000 0.208 59 L C 2.375 179.306 176.870 0.101 0.000 1.077 59 L CA 1.776 56.603 54.840 -0.021 0.000 0.747 59 L CB -1.481 40.598 42.059 0.033 0.000 0.896 59 L HN 0.270 nan 8.230 nan 0.000 0.432 60 Y N 1.244 121.617 120.300 0.120 0.000 2.053 60 Y HA -0.330 4.222 4.550 0.004 0.000 0.277 60 Y C 2.347 178.277 175.900 0.049 0.000 1.159 60 Y CA 2.148 60.318 58.100 0.117 0.000 1.125 60 Y CB -0.399 38.079 38.460 0.030 0.000 0.969 60 Y HN 0.283 nan 8.280 nan 0.000 0.492 61 D N -1.193 119.384 120.400 0.295 0.000 2.190 61 D HA -0.233 4.409 4.640 0.004 0.000 0.200 61 D C 1.893 178.231 176.300 0.065 0.000 0.992 61 D CA 1.950 56.079 54.000 0.215 0.000 0.854 61 D CB -0.607 40.360 40.800 0.278 0.000 0.936 61 D HN 0.583 nan 8.370 nan 0.000 0.462 62 H N -0.824 118.196 119.070 -0.083 0.000 2.546 62 H HA 0.125 4.684 4.556 0.005 0.000 0.277 62 H C 1.350 176.576 175.328 -0.168 0.000 1.004 62 H CA 1.560 57.535 56.048 -0.122 0.000 1.231 62 H CB 0.062 29.720 29.762 -0.173 0.000 1.382 62 H HN 0.162 nan 8.280 nan 0.000 0.580 63 G N -0.745 107.855 108.800 -0.333 0.000 2.205 63 G HA2 -0.208 3.755 3.960 0.004 0.000 0.180 63 G HA3 -0.208 3.755 3.960 0.004 0.000 0.180 63 G C -0.173 174.488 174.900 -0.398 0.000 1.004 63 G CA 0.100 44.958 45.100 -0.403 0.000 0.670 63 G HN 0.292 nan 8.290 nan 0.000 0.496 64 V N 1.519 121.203 119.914 -0.383 0.000 2.614 64 V HA 0.548 4.671 4.120 0.004 0.000 0.291 64 V C 1.334 177.214 176.094 -0.356 0.000 1.049 64 V CA -0.062 61.989 62.300 -0.415 0.000 1.038 64 V CB 1.512 33.013 31.823 -0.537 0.000 0.980 64 V HN 0.263 nan 8.190 nan 0.000 0.481 65 R N 1.394 121.654 120.500 -0.399 0.000 2.412 65 R HA 0.250 4.593 4.340 0.004 0.000 0.212 65 R C 0.165 176.290 176.300 -0.293 0.000 0.878 65 R CA 0.152 56.109 56.100 -0.238 0.000 1.022 65 R CB 0.588 30.751 30.300 -0.228 0.000 1.265 65 R HN 0.732 nan 8.270 nan 0.000 0.620 66 E N 0.849 120.738 120.200 -0.520 0.000 2.113 66 E HA 0.357 4.709 4.350 0.004 0.000 0.273 66 E C -1.078 175.138 176.600 -0.640 0.000 0.924 66 E CA -0.270 55.879 56.400 -0.419 0.000 0.764 66 E CB 1.132 30.635 29.700 -0.327 0.000 1.104 66 E HN -0.144 nan 8.360 nan 0.000 0.406 67 F N 0.568 120.426 119.950 -0.154 0.000 2.532 67 F HA 0.512 5.041 4.527 0.003 0.000 0.321 67 F C 0.778 176.675 175.800 0.162 0.000 1.089 67 F CA -0.905 57.082 58.000 -0.021 0.000 0.926 67 F CB 2.063 41.026 39.000 -0.062 0.000 1.168 67 F HN 0.382 nan 8.300 nan 0.000 0.459 68 G N 1.648 110.645 108.800 0.328 0.000 2.372 68 G HA2 0.603 4.566 3.960 0.004 0.000 0.323 68 G HA3 0.603 4.566 3.960 0.004 0.000 0.323 68 G C -1.145 173.927 174.900 0.288 0.000 1.152 68 G CA -0.424 44.849 45.100 0.289 0.000 0.906 68 G HN 0.408 nan 8.290 nan 0.000 0.460 69 E N 1.236 121.599 120.200 0.271 0.000 2.256 69 E HA 0.258 4.611 4.350 0.004 0.000 0.267 69 E C -0.086 176.462 176.600 -0.086 0.000 0.892 69 E CA -0.782 55.717 56.400 0.166 0.000 0.775 69 E CB 2.456 32.294 29.700 0.230 0.000 1.207 69 E HN 0.474 nan 8.360 nan 0.000 0.420 70 N N 0.056 118.641 118.700 -0.191 0.000 2.294 70 N HA 0.050 4.793 4.740 0.004 0.000 0.186 70 N C -0.795 174.350 175.510 -0.609 0.000 1.107 70 N CA 0.300 52.995 53.050 -0.592 0.000 0.884 70 N CB 0.395 38.495 38.487 -0.645 0.000 1.030 70 N HN 0.314 nan 8.380 nan 0.000 0.482 71 Y N -0.127 120.268 120.300 0.160 0.000 2.328 71 Y HA 0.279 4.831 4.550 0.004 0.000 0.337 71 Y C 1.269 177.333 175.900 0.273 0.000 0.966 71 Y CA -1.015 57.221 58.100 0.226 0.000 1.136 71 Y CB 1.268 39.777 38.460 0.082 0.000 1.170 71 Y HN -0.299 nan 8.280 nan 0.000 0.470 72 V N 1.447 121.571 119.914 0.349 0.000 2.231 72 V HA -0.331 3.792 4.120 0.004 0.000 0.248 72 V C 2.170 178.263 176.094 -0.003 0.000 1.054 72 V CA 1.991 64.306 62.300 0.026 0.000 1.015 72 V CB -0.262 31.486 31.823 -0.126 0.000 0.638 72 V HN 0.774 nan 8.190 nan 0.000 0.444 73 Q N -0.428 119.386 119.800 0.025 0.000 2.124 73 Q HA -0.224 4.119 4.340 0.004 0.000 0.202 73 Q C 2.273 178.253 176.000 -0.034 0.000 0.977 73 Q CA 1.980 57.769 55.803 -0.023 0.000 0.850 73 Q CB -0.390 28.337 28.738 -0.017 0.000 0.901 73 Q HN 0.800 nan 8.270 nan 0.000 0.429 74 E N 0.009 120.223 120.200 0.022 0.000 2.077 74 E HA -0.163 4.189 4.350 0.004 0.000 0.193 74 E C 2.101 178.639 176.600 -0.103 0.000 0.989 74 E CA 0.766 57.160 56.400 -0.010 0.000 0.800 74 E CB -0.153 29.591 29.700 0.074 0.000 0.746 74 E HN 0.334 nan 8.360 nan 0.000 0.452 75 L N 0.557 121.718 121.223 -0.103 0.000 2.046 75 L HA -0.179 4.164 4.340 0.004 0.000 0.208 75 L C 2.326 178.924 176.870 -0.453 0.000 1.077 75 L CA 1.101 55.748 54.840 -0.323 0.000 0.747 75 L CB -0.133 41.844 42.059 -0.137 0.000 0.896 75 L HN 0.249 nan 8.230 nan 0.000 0.432 76 I N -0.236 120.175 120.570 -0.265 0.000 2.202 76 I HA -0.271 3.902 4.170 0.004 0.000 0.242 76 I C 2.455 178.452 176.117 -0.201 0.000 1.091 76 I CA 1.010 62.172 61.300 -0.230 0.000 1.368 76 I CB -0.135 37.770 38.000 -0.159 0.000 1.058 76 I HN 0.235 nan 8.210 nan 0.000 0.410 77 E N 0.948 121.050 120.200 -0.163 0.000 2.077 77 E HA -0.217 4.136 4.350 0.004 0.000 0.193 77 E C 2.112 178.630 176.600 -0.137 0.000 0.989 77 E CA 1.379 57.706 56.400 -0.122 0.000 0.800 77 E CB -0.065 29.580 29.700 -0.091 0.000 0.746 77 E HN 0.228 nan 8.360 nan 0.000 0.452 78 K N -0.496 119.779 120.400 -0.209 0.000 2.057 78 K HA -0.061 4.262 4.320 0.004 0.000 0.207 78 K C 1.996 178.493 176.600 -0.172 0.000 1.049 78 K CA 1.127 57.291 56.287 -0.206 0.000 0.931 78 K CB -0.170 32.127 32.500 -0.338 0.000 0.714 78 K HN 0.139 nan 8.250 nan 0.000 0.440 79 A N 1.559 124.149 122.820 -0.382 0.000 1.933 79 A HA -0.198 4.125 4.320 0.004 0.000 0.218 79 A C 1.715 179.319 177.584 0.032 0.000 1.175 79 A CA 1.524 53.473 52.037 -0.147 0.000 0.628 79 A CB -0.261 18.538 19.000 -0.335 0.000 0.814 79 A HN 0.205 nan 8.150 nan 0.000 0.444 80 K N -0.552 119.825 120.400 -0.039 0.000 2.217 80 K HA 0.068 4.390 4.320 0.004 0.000 0.202 80 K C 1.560 178.161 176.600 0.000 0.000 1.051 80 K CA 0.981 57.260 56.287 -0.013 0.000 0.952 80 K CB -0.223 32.254 32.500 -0.038 0.000 0.736 80 K HN 0.495 nan 8.250 nan 0.000 0.453 81 L N 0.535 121.758 121.223 0.000 0.000 2.307 81 L HA 0.082 4.425 4.340 0.004 0.000 0.211 81 L C 0.972 177.844 176.870 0.003 0.000 1.099 81 L CA 0.270 55.110 54.840 0.000 0.000 0.816 81 L CB -0.041 42.014 42.059 -0.006 0.000 0.952 81 L HN 0.004 nan 8.230 nan 0.000 0.455 82 L N -1.449 119.797 121.223 0.039 0.000 2.298 82 L HA 0.466 4.808 4.340 0.004 0.000 0.268 82 L C -2.171 174.669 176.870 -0.050 0.000 1.010 82 L CA -2.170 52.657 54.840 -0.021 0.000 0.812 82 L CB 0.224 42.304 42.059 0.036 0.000 1.331 82 L HN -0.301 nan 8.230 nan 0.000 0.450 83 P HA -0.039 nan 4.420 nan 0.000 0.265 83 P C -0.411 176.892 177.300 0.003 0.000 1.187 83 P CA 0.105 63.080 63.100 -0.207 0.000 0.766 83 P CB 0.409 31.755 31.700 -0.590 0.000 0.820 84 D N 1.125 121.557 120.400 0.054 0.000 2.312 84 D HA -0.117 4.526 4.640 0.004 0.000 0.211 84 D C 0.819 177.197 176.300 0.129 0.000 0.964 84 D CA 1.102 55.170 54.000 0.114 0.000 0.877 84 D CB -0.189 40.666 40.800 0.092 0.000 0.924 84 D HN 0.529 nan 8.370 nan 0.000 0.515 85 D N -0.056 120.422 120.400 0.129 0.000 2.325 85 D HA -0.011 4.632 4.640 0.004 0.000 0.225 85 D C 0.887 177.246 176.300 0.097 0.000 1.096 85 D CA -0.258 53.815 54.000 0.122 0.000 0.844 85 D CB -0.102 40.773 40.800 0.125 0.000 0.925 85 D HN 0.181 nan 8.370 nan 0.000 0.513 86 I N 0.308 120.922 120.570 0.073 0.000 2.696 86 I HA 0.023 4.195 4.170 0.004 0.000 0.284 86 I C 0.467 176.465 176.117 -0.198 0.000 1.129 86 I CA -0.174 61.068 61.300 -0.096 0.000 1.410 86 I CB 0.679 38.425 38.000 -0.423 0.000 1.399 86 I HN -0.331 nan 8.210 nan 0.000 0.579 87 K N 5.646 125.917 120.400 -0.215 0.000 2.356 87 K HA 0.231 4.554 4.320 0.004 0.000 0.243 87 K C -1.396 175.271 176.600 0.111 0.000 1.072 87 K CA -0.246 55.977 56.287 -0.107 0.000 1.014 87 K CB 0.340 32.564 32.500 -0.460 0.000 1.523 87 K HN 0.286 nan 8.250 nan 0.000 0.455 88 W N 2.545 124.044 121.300 0.331 0.000 2.210 88 W HA 0.109 4.771 4.660 0.004 0.000 0.330 88 W C 0.667 177.429 176.519 0.405 0.000 1.334 88 W CA -0.054 57.510 57.345 0.366 0.000 1.227 88 W CB 0.519 30.138 29.460 0.265 0.000 1.178 88 W HN 0.336 nan 8.180 nan 0.000 0.560 89 H N 3.220 122.599 119.070 0.515 0.000 2.589 89 H HA 0.177 4.735 4.556 0.005 0.000 0.335 89 H C -1.251 174.297 175.328 0.366 0.000 1.019 89 H CA -1.094 55.181 56.048 0.379 0.000 1.213 89 H CB 1.550 31.471 29.762 0.264 0.000 1.472 89 H HN 0.241 nan 8.280 nan 0.000 0.508 90 F N 6.043 126.156 119.950 0.273 0.000 2.371 90 F HA 0.206 4.736 4.527 0.005 0.000 0.363 90 F C 0.726 176.609 175.800 0.138 0.000 1.122 90 F CA -0.761 57.343 58.000 0.172 0.000 1.129 90 F CB 0.186 39.250 39.000 0.106 0.000 1.173 90 F HN 0.518 nan 8.300 nan 0.000 0.489 91 I N 3.525 123.816 120.570 -0.465 0.000 3.877 91 I HA 0.532 4.705 4.170 0.004 0.000 0.332 91 I C 0.615 176.412 176.117 -0.533 0.000 1.525 91 I CA -0.245 60.849 61.300 -0.342 0.000 1.146 91 I CB -0.340 37.597 38.000 -0.104 0.000 1.137 91 I HN 0.551 nan 8.210 nan 0.000 0.424 92 G N 0.580 108.699 108.800 -1.134 0.000 2.642 92 G HA2 0.561 4.523 3.960 0.004 0.000 0.291 92 G HA3 0.561 4.523 3.960 0.004 0.000 0.291 92 G C -0.167 174.524 174.900 -0.348 0.000 1.345 92 G CA -0.561 44.084 45.100 -0.758 0.000 1.043 92 G HN 0.270 nan 8.290 nan 0.000 0.528 93 G N -0.940 107.787 108.800 -0.121 0.000 2.343 93 G HA2 0.426 4.388 3.960 0.004 0.000 0.254 93 G HA3 0.426 4.388 3.960 0.004 0.000 0.254 93 G C -0.636 174.408 174.900 0.240 0.000 1.277 93 G CA -0.125 45.011 45.100 0.059 0.000 0.909 93 G HN 0.522 nan 8.290 nan 0.000 0.502 94 L N 2.240 123.607 121.223 0.240 0.000 2.272 94 L HA 0.482 4.824 4.340 0.004 0.000 0.289 94 L C 0.099 177.035 176.870 0.110 0.000 1.032 94 L CA -0.444 54.537 54.840 0.236 0.000 0.810 94 L CB 1.457 43.666 42.059 0.249 0.000 1.205 94 L HN 0.595 nan 8.230 nan 0.000 0.422 95 Q N 2.657 122.497 119.800 0.068 0.000 2.245 95 Q HA 0.338 4.681 4.340 0.004 0.000 0.256 95 Q C 0.918 176.925 176.000 0.011 0.000 0.942 95 Q CA -0.456 55.369 55.803 0.037 0.000 0.896 95 Q CB 1.665 30.422 28.738 0.031 0.000 1.272 95 Q HN 0.704 nan 8.270 nan 0.000 0.442 96 T N 0.741 115.299 114.554 0.007 0.000 2.849 96 T HA -0.166 4.186 4.350 0.004 0.000 0.270 96 T C 1.177 175.869 174.700 -0.013 0.000 1.066 96 T CA 1.813 63.910 62.100 -0.006 0.000 1.130 96 T CB -0.282 68.579 68.868 -0.010 0.000 0.864 96 T HN 0.728 nan 8.240 nan 0.000 0.481 97 N N 0.254 118.947 118.700 -0.012 0.000 2.457 97 N HA -0.021 4.721 4.740 0.004 0.000 0.180 97 N C 1.471 176.961 175.510 -0.034 0.000 1.050 97 N CA 0.351 53.390 53.050 -0.018 0.000 0.906 97 N CB 0.084 38.563 38.487 -0.013 0.000 0.968 97 N HN 0.176 nan 8.380 nan 0.000 0.445 98 K N 0.427 120.799 120.400 -0.046 0.000 2.367 98 K HA 0.162 4.484 4.320 0.004 0.000 0.194 98 K C 1.586 178.115 176.600 -0.117 0.000 1.027 98 K CA -0.094 56.141 56.287 -0.087 0.000 1.075 98 K CB -0.004 32.439 32.500 -0.096 0.000 0.845 98 K HN 0.232 nan 8.250 nan 0.000 0.529 99 C N 1.619 120.873 119.300 -0.076 0.000 2.413 99 C HA -0.116 4.346 4.460 0.004 0.000 0.277 99 C C 2.729 177.695 174.990 -0.041 0.000 1.228 99 C CA 1.001 59.983 59.018 -0.059 0.000 1.731 99 C CB -0.432 27.298 27.740 -0.016 0.000 2.042 99 C HN 0.519 nan 8.230 nan 0.000 0.468 100 K N 0.540 120.931 120.400 -0.015 0.000 2.074 100 K HA -0.219 4.104 4.320 0.004 0.000 0.209 100 K C 1.550 178.069 176.600 -0.134 0.000 1.048 100 K CA 2.038 58.331 56.287 0.010 0.000 0.926 100 K CB -0.283 32.230 32.500 0.020 0.000 0.713 100 K HN 0.473 nan 8.250 nan 0.000 0.444 101 D N 0.587 120.894 120.400 -0.154 0.000 2.097 101 D HA -0.151 4.492 4.640 0.004 0.000 0.195 101 D C 1.947 178.139 176.300 -0.180 0.000 0.989 101 D CA 0.793 54.678 54.000 -0.191 0.000 0.827 101 D CB -0.097 40.605 40.800 -0.165 0.000 0.966 101 D HN 0.122 nan 8.370 nan 0.000 0.456 102 L N 1.216 122.331 121.223 -0.181 0.000 2.046 102 L HA -0.056 4.287 4.340 0.004 0.000 0.208 102 L C 2.393 179.214 176.870 -0.082 0.000 1.077 102 L CA 1.220 55.950 54.840 -0.182 0.000 0.747 102 L CB -1.287 40.611 42.059 -0.269 0.000 0.896 102 L HN -0.074 nan 8.230 nan 0.000 0.432 103 A N -1.195 121.605 122.820 -0.034 0.000 2.024 103 A HA -0.240 4.082 4.320 0.004 0.000 0.220 103 A C 2.322 179.942 177.584 0.059 0.000 1.164 103 A CA 1.582 53.649 52.037 0.050 0.000 0.643 103 A CB -0.460 18.617 19.000 0.130 0.000 0.806 103 A HN 0.416 nan 8.150 nan 0.000 0.451 104 K N -0.408 119.971 120.400 -0.035 0.000 2.211 104 K HA 0.018 4.340 4.320 0.004 0.000 0.203 104 K C 0.049 176.640 176.600 -0.015 0.000 1.050 104 K CA 0.468 56.718 56.287 -0.063 0.000 0.945 104 K CB -0.168 32.196 32.500 -0.227 0.000 0.732 104 K HN 0.297 nan 8.250 nan 0.000 0.451 105 V N 4.090 123.993 119.914 -0.018 0.000 2.425 105 V HA -0.037 4.085 4.120 0.004 0.000 0.276 105 V C -1.309 174.834 176.094 0.082 0.000 1.017 105 V CA -0.757 61.553 62.300 0.016 0.000 1.062 105 V CB 0.701 32.520 31.823 -0.008 0.000 0.997 105 V HN 0.184 nan 8.190 nan 0.000 0.476 106 P HA -0.143 nan 4.420 nan 0.000 0.215 106 P C 0.739 178.139 177.300 0.166 0.000 1.157 106 P CA 1.308 64.481 63.100 0.120 0.000 0.868 106 P CB 0.002 31.765 31.700 0.107 0.000 0.788 107 N N 0.318 119.149 118.700 0.220 0.000 2.484 107 N HA 0.040 4.782 4.740 0.004 0.000 0.245 107 N C -0.020 175.730 175.510 0.399 0.000 1.184 107 N CA -0.309 52.917 53.050 0.294 0.000 0.884 107 N CB -0.904 37.767 38.487 0.306 0.000 1.182 107 N HN 0.097 nan 8.380 nan 0.000 0.493 108 L N 1.239 122.644 121.223 0.303 0.000 2.356 108 L HA 0.194 4.537 4.340 0.004 0.000 0.282 108 L C 0.831 177.861 176.870 0.267 0.000 1.132 108 L CA -0.575 54.449 54.840 0.307 0.000 0.923 108 L CB -0.220 41.946 42.059 0.178 0.000 1.278 108 L HN 0.139 nan 8.230 nan 0.000 0.436 109 Y N 3.199 123.593 120.300 0.156 0.000 2.200 109 Y HA 0.028 4.580 4.550 0.004 0.000 0.290 109 Y C 1.216 177.072 175.900 -0.074 0.000 1.137 109 Y CA 1.126 59.242 58.100 0.027 0.000 1.163 109 Y CB 0.399 38.852 38.460 -0.011 0.000 0.988 109 Y HN 0.680 nan 8.280 nan 0.000 0.518 110 S N -1.110 114.553 115.700 -0.063 0.000 2.570 110 S HA 0.642 5.115 4.470 0.004 0.000 0.270 110 S C -2.007 172.635 174.600 0.070 0.000 1.149 110 S CA -0.653 57.454 58.200 -0.154 0.000 0.837 110 S CB 1.389 64.344 63.200 -0.409 0.000 1.124 110 S HN -0.154 nan 8.310 nan 0.000 0.465 111 V N 3.162 123.135 119.914 0.099 0.000 2.447 111 V HA 0.455 4.577 4.120 0.004 0.000 0.292 111 V C 0.083 176.271 176.094 0.157 0.000 1.021 111 V CA -0.484 61.943 62.300 0.213 0.000 0.850 111 V CB 1.423 33.377 31.823 0.218 0.000 1.005 111 V HN 1.021 nan 8.190 nan 0.000 0.426 112 E N 1.830 122.122 120.200 0.154 0.000 2.474 112 E HA 0.032 4.384 4.350 0.004 0.000 0.195 112 E C 0.767 177.415 176.600 0.080 0.000 1.039 112 E CA 0.492 56.951 56.400 0.099 0.000 0.881 112 E CB 0.467 30.230 29.700 0.105 0.000 0.970 112 E HN 0.801 nan 8.360 nan 0.000 0.486 113 T N -0.959 113.664 114.554 0.114 0.000 3.308 113 T HA 0.273 4.625 4.350 0.004 0.000 0.270 113 T C 0.407 175.179 174.700 0.121 0.000 0.992 113 T CA -0.502 61.656 62.100 0.096 0.000 0.931 113 T CB -0.148 68.763 68.868 0.072 0.000 1.142 113 T HN -0.091 nan 8.240 nan 0.000 0.525 114 I N 4.327 124.975 120.570 0.130 0.000 2.436 114 I HA 0.200 4.373 4.170 0.004 0.000 0.289 114 I C 0.113 176.290 176.117 0.101 0.000 1.083 114 I CA 0.105 61.495 61.300 0.149 0.000 1.372 114 I CB 0.345 38.494 38.000 0.247 0.000 1.408 114 I HN 0.481 nan 8.210 nan 0.000 0.516 115 D N 3.468 123.914 120.400 0.077 0.000 2.740 115 D HA 0.166 4.809 4.640 0.004 0.000 0.301 115 D C -0.111 176.207 176.300 0.029 0.000 1.408 115 D CA -0.328 53.697 54.000 0.040 0.000 0.808 115 D CB 0.375 41.193 40.800 0.030 0.000 1.128 115 D HN 0.415 nan 8.370 nan 0.000 0.465 116 S N -1.154 114.569 115.700 0.038 0.000 2.597 116 S HA 0.245 4.718 4.470 0.004 0.000 0.274 116 S C 0.001 174.596 174.600 -0.008 0.000 1.132 116 S CA -0.882 57.325 58.200 0.011 0.000 0.835 116 S CB 0.938 64.138 63.200 0.000 0.000 1.092 116 S HN -0.016 nan 8.310 nan 0.000 0.457 117 L N 2.084 123.278 121.223 -0.048 0.000 2.156 117 L HA 0.305 4.647 4.340 0.004 0.000 0.208 117 L C 2.411 179.149 176.870 -0.220 0.000 1.095 117 L CA 2.315 57.070 54.840 -0.142 0.000 0.770 117 L CB -0.916 41.059 42.059 -0.141 0.000 0.914 117 L HN 0.974 nan 8.230 nan 0.000 0.439 118 K N -0.075 120.242 120.400 -0.137 0.000 2.032 118 K HA -0.234 4.088 4.320 0.004 0.000 0.209 118 K C 2.083 178.614 176.600 -0.115 0.000 1.048 118 K CA 1.945 58.156 56.287 -0.127 0.000 0.927 118 K CB -0.113 32.345 32.500 -0.071 0.000 0.712 118 K HN 0.279 nan 8.250 nan 0.000 0.441 119 K N -0.243 120.116 120.400 -0.068 0.000 2.057 119 K HA -0.029 4.293 4.320 0.004 0.000 0.206 119 K C 2.186 178.764 176.600 -0.036 0.000 1.050 119 K CA 1.143 57.414 56.287 -0.028 0.000 0.935 119 K CB -0.212 32.301 32.500 0.022 0.000 0.715 119 K HN 0.278 nan 8.250 nan 0.000 0.439 120 A N 1.878 124.656 122.820 -0.069 0.000 1.883 120 A HA -0.227 4.095 4.320 0.004 0.000 0.217 120 A C 1.887 179.393 177.584 -0.129 0.000 1.186 120 A CA 1.689 53.676 52.037 -0.082 0.000 0.624 120 A CB -0.347 18.562 19.000 -0.151 0.000 0.822 120 A HN 0.187 nan 8.150 nan 0.000 0.444 121 K N -0.652 119.511 120.400 -0.396 0.000 2.097 121 K HA -0.162 4.160 4.320 0.004 0.000 0.206 121 K C 2.185 178.720 176.600 -0.108 0.000 1.049 121 K CA 1.664 57.726 56.287 -0.375 0.000 0.933 121 K CB -0.110 32.080 32.500 -0.517 0.000 0.717 121 K HN 0.395 nan 8.250 nan 0.000 0.442 122 K N 1.173 121.519 120.400 -0.091 0.000 2.097 122 K HA -0.110 4.213 4.320 0.004 0.000 0.205 122 K C 1.927 178.530 176.600 0.004 0.000 1.050 122 K CA 0.728 56.994 56.287 -0.035 0.000 0.938 122 K CB -0.139 32.342 32.500 -0.032 0.000 0.718 122 K HN -0.011 nan 8.250 nan 0.000 0.442 123 L N 1.070 122.304 121.223 0.017 0.000 2.056 123 L HA -0.053 4.289 4.340 0.004 0.000 0.207 123 L C 1.836 178.747 176.870 0.068 0.000 1.078 123 L CA 1.877 56.745 54.840 0.047 0.000 0.749 123 L CB -0.833 41.265 42.059 0.066 0.000 0.901 123 L HN 0.320 nan 8.230 nan 0.000 0.433 124 N N -0.472 118.282 118.700 0.090 0.000 2.120 124 N HA -0.252 4.490 4.740 0.004 0.000 0.188 124 N C 1.896 177.454 175.510 0.080 0.000 1.024 124 N CA 1.647 54.779 53.050 0.138 0.000 0.852 124 N CB -0.136 38.479 38.487 0.214 0.000 1.003 124 N HN 0.535 nan 8.380 nan 0.000 0.424 125 E N -0.400 119.824 120.200 0.041 0.000 2.023 125 E HA -0.154 4.198 4.350 0.004 0.000 0.196 125 E C 1.710 178.257 176.600 -0.088 0.000 1.003 125 E CA 1.551 57.938 56.400 -0.023 0.000 0.809 125 E CB -0.142 29.546 29.700 -0.020 0.000 0.755 125 E HN 0.349 nan 8.360 nan 0.000 0.449 126 S N 0.334 116.024 115.700 -0.017 0.000 2.368 126 S HA -0.186 4.287 4.470 0.004 0.000 0.225 126 S C 1.895 176.506 174.600 0.019 0.000 1.030 126 S CA 1.341 59.575 58.200 0.057 0.000 0.999 126 S CB -0.307 63.001 63.200 0.179 0.000 0.844 126 S HN 0.161 nan 8.310 nan 0.000 0.459 127 R N 1.933 122.429 120.500 -0.006 0.000 2.120 127 R HA 0.071 4.414 4.340 0.004 0.000 0.234 127 R C 2.113 178.220 176.300 -0.321 0.000 1.123 127 R CA 1.475 57.552 56.100 -0.038 0.000 0.975 127 R CB -0.870 29.464 30.300 0.056 0.000 0.866 127 R HN 0.343 nan 8.270 nan 0.000 0.446 128 A N 0.896 123.374 122.820 -0.571 0.000 1.898 128 A HA -0.183 4.140 4.320 0.004 0.000 0.216 128 A C 1.845 179.052 177.584 -0.629 0.000 1.181 128 A CA 1.836 53.248 52.037 -1.042 0.000 0.620 128 A CB -0.377 18.157 19.000 -0.778 0.000 0.819 128 A HN 0.498 nan 8.150 nan 0.000 0.442 129 K N -1.434 118.619 120.400 -0.579 0.000 2.103 129 K HA 0.010 4.332 4.320 0.004 0.000 0.204 129 K C 1.239 177.363 176.600 -0.794 0.000 1.052 129 K CA 1.561 57.399 56.287 -0.749 0.000 0.945 129 K CB -0.318 31.542 32.500 -1.067 0.000 0.722 129 K HN 0.445 nan 8.250 nan 0.000 0.443 130 F N 0.677 120.555 119.950 -0.120 0.000 2.622 130 F HA 0.197 4.727 4.527 0.004 0.000 0.288 130 F C 0.720 176.483 175.800 -0.063 0.000 1.120 130 F CA -0.033 57.920 58.000 -0.078 0.000 1.423 130 F CB 0.386 39.349 39.000 -0.061 0.000 1.127 130 F HN -0.136 nan 8.300 nan 0.000 0.588 131 Q N 0.615 120.439 119.800 0.040 0.000 3.007 131 Q HA 0.198 4.540 4.340 0.004 0.000 0.321 131 Q C -2.121 173.885 176.000 0.010 0.000 0.784 131 Q CA -1.012 54.820 55.803 0.048 0.000 0.990 131 Q CB 0.881 29.676 28.738 0.094 0.000 1.493 131 Q HN 0.154 nan 8.270 nan 0.000 0.382 132 P HA -0.142 nan 4.420 nan 0.000 0.220 132 P C 0.571 178.006 177.300 0.226 0.000 1.148 132 P CA 1.030 64.117 63.100 -0.021 0.000 0.803 132 P CB 0.583 32.208 31.700 -0.125 0.000 0.782 133 D N -0.219 120.250 120.400 0.115 0.000 2.117 133 D HA -0.063 4.580 4.640 0.004 0.000 0.198 133 D C 0.888 177.255 176.300 0.112 0.000 0.982 133 D CA 0.547 54.610 54.000 0.104 0.000 0.828 133 D CB -0.811 40.031 40.800 0.070 0.000 0.967 133 D HN 0.140 nan 8.370 nan 0.000 0.464 134 C N 1.204 120.574 119.300 0.116 0.000 2.727 134 C HA 0.071 4.533 4.460 0.004 0.000 0.401 134 C C 1.055 176.118 174.990 0.122 0.000 1.294 134 C CA -0.867 58.220 59.018 0.114 0.000 2.134 134 C CB -0.680 27.130 27.740 0.116 0.000 2.724 134 C HN 0.248 nan 8.230 nan 0.000 0.677 135 N N 1.811 120.570 118.700 0.099 0.000 2.374 135 N HA 0.135 4.877 4.740 0.004 0.000 0.241 135 N C -2.546 173.006 175.510 0.071 0.000 1.262 135 N CA -0.345 52.747 53.050 0.071 0.000 0.880 135 N CB 0.360 38.887 38.487 0.067 0.000 1.105 135 N HN 0.486 nan 8.380 nan 0.000 0.438 136 P HA 0.082 nan 4.420 nan 0.000 0.271 136 P C -0.507 176.793 177.300 -0.000 0.000 1.220 136 P CA 0.097 63.218 63.100 0.036 0.000 0.768 136 P CB 0.393 32.078 31.700 -0.027 0.000 0.848 137 I N 3.310 123.902 120.570 0.037 0.000 2.668 137 I HA -0.036 4.137 4.170 0.004 0.000 0.285 137 I C 0.841 176.926 176.117 -0.053 0.000 1.168 137 I CA 0.145 61.438 61.300 -0.011 0.000 1.424 137 I CB -0.140 37.894 38.000 0.058 0.000 1.377 137 I HN 0.119 nan 8.210 nan 0.000 0.560 138 L N 6.276 127.374 121.223 -0.208 0.000 2.416 138 L HA 0.213 4.556 4.340 0.004 0.000 0.272 138 L C -0.362 176.446 176.870 -0.105 0.000 1.161 138 L CA -0.037 54.678 54.840 -0.208 0.000 0.845 138 L CB 0.657 42.476 42.059 -0.400 0.000 1.119 138 L HN 0.677 nan 8.230 nan 0.000 0.464 139 C N 2.835 122.095 119.300 -0.067 0.000 2.634 139 C HA 0.439 4.901 4.460 0.004 0.000 0.313 139 C C -0.003 174.897 174.990 -0.151 0.000 1.198 139 C CA -0.915 58.084 59.018 -0.031 0.000 1.605 139 C CB 1.727 29.557 27.740 0.150 0.000 2.196 139 C HN 0.809 nan 8.230 nan 0.000 0.486 140 N N 0.050 118.707 118.700 -0.073 0.000 2.314 140 N HA 0.605 5.347 4.740 0.004 0.000 0.304 140 N C -1.313 174.153 175.510 -0.074 0.000 1.073 140 N CA -0.508 52.486 53.050 -0.094 0.000 0.822 140 N CB 1.759 40.234 38.487 -0.019 0.000 1.280 140 N HN 0.384 nan 8.380 nan 0.000 0.489 141 V N 2.095 121.940 119.914 -0.115 0.000 2.406 141 V HA 0.127 4.249 4.120 0.004 0.000 0.272 141 V C 0.119 176.182 176.094 -0.052 0.000 1.043 141 V CA -0.304 61.955 62.300 -0.070 0.000 0.915 141 V CB 1.016 32.771 31.823 -0.114 0.000 0.988 141 V HN 0.640 nan 8.190 nan 0.000 0.466 142 Q N 4.839 124.629 119.800 -0.017 0.000 2.295 142 Q HA 0.495 4.837 4.340 0.004 0.000 0.259 142 Q C -1.009 174.959 176.000 -0.053 0.000 0.976 142 Q CA -0.144 55.651 55.803 -0.014 0.000 0.923 142 Q CB 0.866 29.615 28.738 0.019 0.000 1.185 142 Q HN 0.670 nan 8.270 nan 0.000 0.410 143 I N 3.408 123.937 120.570 -0.069 0.000 2.530 143 I HA 0.196 4.368 4.170 0.004 0.000 0.297 143 I C -0.251 175.854 176.117 -0.020 0.000 1.011 143 I CA -0.950 60.275 61.300 -0.126 0.000 1.107 143 I CB 1.821 39.646 38.000 -0.292 0.000 1.285 143 I HN 0.574 nan 8.210 nan 0.000 0.436 144 N N 3.340 122.042 118.700 0.005 0.000 2.439 144 N HA 0.067 4.810 4.740 0.004 0.000 0.243 144 N C 0.812 176.404 175.510 0.136 0.000 1.088 144 N CA -0.120 52.972 53.050 0.069 0.000 0.940 144 N CB 0.734 39.265 38.487 0.074 0.000 1.180 144 N HN 0.689 nan 8.380 nan 0.000 0.505 145 T N -0.822 113.809 114.554 0.129 0.000 3.067 145 T HA 0.002 4.355 4.350 0.004 0.000 0.261 145 T C 0.973 175.744 174.700 0.119 0.000 1.110 145 T CA 0.004 62.212 62.100 0.180 0.000 1.113 145 T CB -0.343 68.605 68.868 0.132 0.000 0.917 145 T HN 0.421 nan 8.240 nan 0.000 0.499 146 S N 1.161 116.892 115.700 0.052 0.000 2.576 146 S HA 0.116 4.588 4.470 0.004 0.000 0.276 146 S C 0.348 175.066 174.600 0.196 0.000 1.339 146 S CA -0.506 57.693 58.200 -0.000 0.000 1.039 146 S CB 0.322 63.504 63.200 -0.031 0.000 0.902 146 S HN 0.362 nan 8.310 nan 0.000 0.516 147 H N 1.035 120.105 119.070 0.000 0.000 2.524 147 H HA 0.417 4.975 4.556 0.005 0.000 0.280 147 H C 0.250 175.594 175.328 0.026 0.000 1.018 147 H CA -0.128 55.931 56.048 0.018 0.000 1.165 147 H CB -0.292 29.471 29.762 0.002 0.000 1.411 147 H HN 0.723 nan 8.280 nan 0.000 0.569 148 E N -0.401 119.887 120.200 0.147 0.000 2.405 148 E HA 0.171 4.523 4.350 0.004 0.000 0.249 148 E C -0.386 176.276 176.600 0.103 0.000 1.028 148 E CA -0.820 55.646 56.400 0.110 0.000 0.897 148 E CB 1.174 30.937 29.700 0.105 0.000 1.262 148 E HN 0.045 nan 8.360 nan 0.000 0.442 149 D N 0.962 121.417 120.400 0.092 0.000 2.277 149 D HA 0.167 4.810 4.640 0.004 0.000 0.249 149 D C -0.979 175.381 176.300 0.100 0.000 1.134 149 D CA -0.055 53.995 54.000 0.083 0.000 0.863 149 D CB 1.134 41.973 40.800 0.065 0.000 1.143 149 D HN 0.078 nan 8.370 nan 0.000 0.458 150 Q N 1.156 121.016 119.800 0.100 0.000 2.323 150 Q HA 0.132 4.474 4.340 0.004 0.000 0.271 150 Q C 0.628 176.682 176.000 0.089 0.000 1.048 150 Q CA -0.694 55.180 55.803 0.118 0.000 0.792 150 Q CB 1.883 30.709 28.738 0.146 0.000 1.280 150 Q HN 0.385 nan 8.270 nan 0.000 0.441 151 K N -0.061 120.388 120.400 0.082 0.000 2.286 151 K HA -0.071 4.251 4.320 0.004 0.000 0.203 151 K C 0.084 176.720 176.600 0.059 0.000 1.045 151 K CA 1.482 57.806 56.287 0.062 0.000 0.935 151 K CB 0.082 32.614 32.500 0.053 0.000 0.737 151 K HN 0.410 nan 8.250 nan 0.000 0.460 152 S N -1.287 114.455 115.700 0.070 0.000 2.632 152 S HA 0.752 5.224 4.470 0.004 0.000 0.289 152 S C -0.088 174.545 174.600 0.056 0.000 1.115 152 S CA -0.636 57.599 58.200 0.060 0.000 0.889 152 S CB 1.818 65.054 63.200 0.060 0.000 1.116 152 S HN 0.736 nan 8.310 nan 0.000 0.486 153 G N -0.006 108.816 108.800 0.037 0.000 2.675 153 G HA2 0.057 4.020 3.960 0.004 0.000 0.686 153 G HA3 0.057 4.020 3.960 0.004 0.000 0.686 153 G C -1.282 173.614 174.900 -0.007 0.000 1.215 153 G CA -0.858 44.251 45.100 0.015 0.000 0.777 153 G HN 0.876 nan 8.290 nan 0.000 0.638 154 L N 1.535 122.724 121.223 -0.058 0.000 2.357 154 L HA 0.555 4.898 4.340 0.004 0.000 0.273 154 L C 1.342 178.146 176.870 -0.109 0.000 1.080 154 L CA -0.776 54.009 54.840 -0.091 0.000 0.803 154 L CB 1.357 43.325 42.059 -0.151 0.000 1.174 154 L HN 0.817 nan 8.230 nan 0.000 0.443 155 N N 0.371 119.041 118.700 -0.051 0.000 2.166 155 N HA 0.009 4.751 4.740 0.004 0.000 0.222 155 N C -0.031 175.528 175.510 0.082 0.000 1.282 155 N CA -0.279 52.798 53.050 0.045 0.000 0.890 155 N CB 0.164 38.700 38.487 0.083 0.000 1.114 155 N HN 0.473 nan 8.380 nan 0.000 0.494 156 N N 1.949 120.648 118.700 -0.001 0.000 2.422 156 N HA 0.038 4.781 4.740 0.004 0.000 0.264 156 N C 0.898 176.377 175.510 -0.053 0.000 1.063 156 N CA -0.139 52.916 53.050 0.009 0.000 0.959 156 N CB 1.468 39.951 38.487 -0.005 0.000 1.087 156 N HN 0.128 nan 8.380 nan 0.000 0.483 157 E N 3.348 123.556 120.200 0.013 0.000 2.077 157 E HA -0.220 4.133 4.350 0.004 0.000 0.193 157 E C 1.390 177.760 176.600 -0.384 0.000 0.989 157 E CA 1.228 57.518 56.400 -0.183 0.000 0.800 157 E CB -0.017 29.588 29.700 -0.159 0.000 0.746 157 E HN 0.765 nan 8.360 nan 0.000 0.452 158 A N 1.195 123.926 122.820 -0.148 0.000 1.877 158 A HA -0.248 4.075 4.320 0.004 0.000 0.216 158 A C 2.073 179.693 177.584 0.060 0.000 1.186 158 A CA 1.767 53.802 52.037 -0.004 0.000 0.620 158 A CB -0.594 18.425 19.000 0.032 0.000 0.822 158 A HN 0.430 nan 8.150 nan 0.000 0.443 159 E N -0.394 119.813 120.200 0.011 0.000 2.106 159 E HA -0.120 4.233 4.350 0.004 0.000 0.192 159 E C 1.876 178.494 176.600 0.031 0.000 0.984 159 E CA 0.920 57.336 56.400 0.025 0.000 0.806 159 E CB -0.181 29.517 29.700 -0.003 0.000 0.750 159 E HN 0.673 nan 8.360 nan 0.000 0.458 160 I N 0.409 120.954 120.570 -0.041 0.000 2.179 160 I HA -0.249 3.923 4.170 0.004 0.000 0.242 160 I C 1.980 178.212 176.117 0.191 0.000 1.088 160 I CA 0.725 61.996 61.300 -0.050 0.000 1.357 160 I CB -0.264 37.553 38.000 -0.304 0.000 1.051 160 I HN 0.155 nan 8.210 nan 0.000 0.409 161 F N 1.207 121.215 119.950 0.098 0.000 2.171 161 F HA -0.207 4.323 4.527 0.004 0.000 0.300 161 F C 2.572 178.483 175.800 0.185 0.000 1.090 161 F CA 1.385 59.532 58.000 0.246 0.000 1.293 161 F CB -1.048 38.189 39.000 0.394 0.000 1.013 161 F HN 0.129 nan 8.300 nan 0.000 0.486 162 E N -0.070 120.331 120.200 0.334 0.000 2.150 162 E HA -0.122 4.231 4.350 0.004 0.000 0.193 162 E C 2.247 178.954 176.600 0.178 0.000 0.985 162 E CA 0.783 57.317 56.400 0.224 0.000 0.814 162 E CB -0.017 29.774 29.700 0.151 0.000 0.752 162 E HN 0.120 nan 8.360 nan 0.000 0.466 163 V N 0.801 120.809 119.914 0.157 0.000 2.379 163 V HA -0.212 3.910 4.120 0.004 0.000 0.245 163 V C 2.102 178.366 176.094 0.283 0.000 1.044 163 V CA 1.033 63.453 62.300 0.200 0.000 1.036 163 V CB -0.319 31.609 31.823 0.175 0.000 0.664 163 V HN 0.342 nan 8.190 nan 0.000 0.453 164 I N 0.796 121.404 120.570 0.065 0.000 2.252 164 I HA -0.208 3.965 4.170 0.004 0.000 0.245 164 I C 2.380 178.382 176.117 -0.192 0.000 1.102 164 I CA 2.087 63.275 61.300 -0.187 0.000 1.385 164 I CB -1.186 36.349 38.000 -0.776 0.000 1.064 164 I HN 0.459 nan 8.210 nan 0.000 0.414 165 D N 0.829 121.171 120.400 -0.096 0.000 2.123 165 D HA -0.301 4.341 4.640 0.004 0.000 0.196 165 D C 2.223 178.603 176.300 0.133 0.000 0.992 165 D CA 1.265 55.336 54.000 0.119 0.000 0.833 165 D CB -0.197 40.763 40.800 0.267 0.000 0.954 165 D HN 0.242 nan 8.370 nan 0.000 0.455 166 F N -0.293 119.668 119.950 0.019 0.000 2.146 166 F HA -0.056 4.473 4.527 0.004 0.000 0.298 166 F C 1.672 177.430 175.800 -0.070 0.000 1.096 166 F CA 1.054 59.029 58.000 -0.042 0.000 1.275 166 F CB -0.543 38.392 39.000 -0.108 0.000 1.008 166 F HN -0.058 nan 8.300 nan 0.000 0.480 167 F N 0.777 120.584 119.950 -0.239 0.000 2.161 167 F HA -0.158 4.371 4.527 0.004 0.000 0.300 167 F C 1.880 177.499 175.800 -0.302 0.000 1.089 167 F CA 1.477 59.279 58.000 -0.329 0.000 1.282 167 F CB -0.549 38.360 39.000 -0.151 0.000 1.010 167 F HN -0.056 nan 8.300 nan 0.000 0.485 168 L N -0.689 120.520 121.223 -0.024 0.000 2.612 168 L HA 0.111 4.453 4.340 0.004 0.000 0.230 168 L C 1.044 177.873 176.870 -0.068 0.000 1.140 168 L CA -0.168 54.652 54.840 -0.033 0.000 0.896 168 L CB -0.935 41.134 42.059 0.016 0.000 1.065 168 L HN 0.030 nan 8.230 nan 0.000 0.447 169 S N -0.932 114.677 115.700 -0.151 0.000 2.617 169 S HA 0.143 4.615 4.470 0.004 0.000 0.269 169 S C 1.058 175.563 174.600 -0.159 0.000 1.292 169 S CA -0.704 57.421 58.200 -0.126 0.000 1.010 169 S CB 1.318 64.450 63.200 -0.113 0.000 0.944 169 S HN 0.169 nan 8.310 nan 0.000 0.536 170 E N 0.850 120.995 120.200 -0.093 0.000 2.268 170 E HA -0.155 4.198 4.350 0.004 0.000 0.195 170 E C 1.575 178.115 176.600 -0.100 0.000 0.995 170 E CA 0.865 57.213 56.400 -0.087 0.000 0.836 170 E CB -0.162 29.509 29.700 -0.047 0.000 0.763 170 E HN 0.928 nan 8.360 nan 0.000 0.491 171 E N 0.628 120.771 120.200 -0.094 0.000 2.208 171 E HA -0.104 4.249 4.350 0.004 0.000 0.193 171 E C 0.401 176.932 176.600 -0.116 0.000 0.988 171 E CA 0.214 56.586 56.400 -0.046 0.000 0.828 171 E CB 0.177 29.912 29.700 0.058 0.000 0.763 171 E HN 0.052 nan 8.360 nan 0.000 0.478 172 C N 3.249 122.328 119.300 -0.368 0.000 2.262 172 C HA 0.240 4.702 4.460 0.004 0.000 0.413 172 C C 0.935 175.754 174.990 -0.286 0.000 1.019 172 C CA -0.472 58.238 59.018 -0.514 0.000 1.320 172 C CB -1.341 25.701 27.740 -1.162 0.000 1.657 172 C HN 0.254 nan 8.230 nan 0.000 0.510 173 K N 2.036 122.317 120.400 -0.198 0.000 2.358 173 K HA 0.114 4.436 4.320 0.004 0.000 0.200 173 K C 0.066 176.338 176.600 -0.546 0.000 1.030 173 K CA 0.258 56.337 56.287 -0.348 0.000 1.097 173 K CB 0.369 32.614 32.500 -0.424 0.000 0.862 173 K HN 0.647 nan 8.250 nan 0.000 0.534 174 Y N 1.776 122.050 120.300 -0.043 0.000 2.445 174 Y HA 0.337 4.890 4.550 0.004 0.000 0.247 174 Y C 0.716 176.619 175.900 0.006 0.000 1.129 174 Y CA -0.868 57.224 58.100 -0.013 0.000 1.251 174 Y CB 0.684 39.141 38.460 -0.005 0.000 1.176 174 Y HN 0.021 nan 8.280 nan 0.000 0.522 175 I N -2.149 118.480 120.570 0.098 0.000 2.582 175 I HA 0.537 4.709 4.170 0.004 0.000 0.292 175 I C -0.962 175.248 176.117 0.155 0.000 1.066 175 I CA -1.208 60.173 61.300 0.135 0.000 1.053 175 I CB 2.448 40.558 38.000 0.183 0.000 1.241 175 I HN -0.272 nan 8.210 nan 0.000 0.421 176 K N 5.147 125.631 120.400 0.139 0.000 2.244 176 K HA 0.495 4.818 4.320 0.004 0.000 0.260 176 K C -1.208 175.409 176.600 0.028 0.000 0.951 176 K CA -0.887 55.456 56.287 0.092 0.000 0.826 176 K CB 2.115 34.602 32.500 -0.021 0.000 1.108 176 K HN 0.751 nan 8.250 nan 0.000 0.433 177 L N 4.864 126.032 121.223 -0.090 0.000 2.418 177 L HA 0.116 4.459 4.340 0.004 0.000 0.274 177 L C 0.686 177.382 176.870 -0.291 0.000 1.135 177 L CA 0.638 55.149 54.840 -0.549 0.000 0.870 177 L CB 0.301 41.961 42.059 -0.664 0.000 1.154 177 L HN 0.801 nan 8.230 nan 0.000 0.462 178 N N 2.861 121.399 118.700 -0.270 0.000 2.571 178 N HA 0.202 4.944 4.740 0.004 0.000 0.195 178 N C 0.453 175.885 175.510 -0.131 0.000 1.040 178 N CA 0.783 53.739 53.050 -0.156 0.000 0.890 178 N CB 0.854 39.271 38.487 -0.117 0.000 1.233 178 N HN 0.724 nan 8.380 nan 0.000 0.435 179 G N 0.454 109.164 108.800 -0.151 0.000 2.500 179 G HA2 0.444 4.406 3.960 0.004 0.000 0.299 179 G HA3 0.444 4.406 3.960 0.004 0.000 0.299 179 G C -2.132 172.707 174.900 -0.102 0.000 1.242 179 G CA -0.468 44.572 45.100 -0.101 0.000 0.859 179 G HN 0.062 nan 8.290 nan 0.000 0.481 180 L N 0.540 121.735 121.223 -0.048 0.000 2.333 180 L HA 0.893 5.236 4.340 0.004 0.000 0.269 180 L C 0.041 176.906 176.870 -0.009 0.000 1.010 180 L CA -0.850 53.969 54.840 -0.035 0.000 0.818 180 L CB 1.868 43.929 42.059 0.003 0.000 1.306 180 L HN 0.647 nan 8.230 nan 0.000 0.430 181 M N 1.565 121.163 119.600 -0.004 0.000 2.484 181 M HA 0.551 5.033 4.480 0.004 0.000 0.289 181 M C -1.469 174.853 176.300 0.037 0.000 1.206 181 M CA -0.131 55.181 55.300 0.021 0.000 0.892 181 M CB 2.132 34.747 32.600 0.025 0.000 1.712 181 M HN 0.645 nan 8.290 nan 0.000 0.462 182 T N 3.082 117.674 114.554 0.064 0.000 2.923 182 T HA 0.573 4.925 4.350 0.004 0.000 0.311 182 T C 0.331 175.089 174.700 0.098 0.000 1.183 182 T CA -0.512 61.636 62.100 0.081 0.000 1.020 182 T CB 0.859 69.791 68.868 0.107 0.000 1.165 182 T HN 0.617 nan 8.240 nan 0.000 0.482 183 I N 1.768 122.392 120.570 0.091 0.000 3.793 183 I HA 0.615 4.787 4.170 0.004 0.000 0.315 183 I C 1.295 177.356 176.117 -0.093 0.000 1.275 183 I CA 0.297 61.677 61.300 0.133 0.000 1.214 183 I CB -0.830 37.342 38.000 0.286 0.000 1.018 183 I HN 0.984 nan 8.210 nan 0.000 0.439 184 G N 0.526 109.235 108.800 -0.151 0.000 2.645 184 G HA2 -0.173 3.789 3.960 0.004 0.000 0.246 184 G HA3 -0.173 3.789 3.960 0.004 0.000 0.246 184 G C -0.199 174.199 174.900 -0.836 0.000 1.322 184 G CA -0.041 44.817 45.100 -0.403 0.000 0.898 184 G HN 0.544 nan 8.290 nan 0.000 0.573 185 S N -1.117 113.969 115.700 -1.023 0.000 2.709 185 S HA 0.895 5.368 4.470 0.004 0.000 0.302 185 S C -1.041 172.800 174.600 -1.265 0.000 1.127 185 S CA 0.190 57.670 58.200 -1.200 0.000 0.905 185 S CB 1.125 63.994 63.200 -0.552 0.000 1.151 185 S HN 0.910 nan 8.310 nan 0.000 0.510 196 N N 3.190 121.829 118.700 -0.101 0.000 2.160 196 N HA -0.131 4.612 4.740 0.004 0.000 0.283 196 N C 1.366 176.740 175.510 -0.228 0.000 1.363 196 N CA 0.653 53.544 53.050 -0.264 0.000 0.848 196 N CB 0.488 38.646 38.487 -0.548 0.000 1.127 196 N HN 0.305 nan 8.380 nan 0.000 0.493 197 R N 3.071 123.427 120.500 -0.240 0.000 2.115 197 R HA -0.145 4.198 4.340 0.004 0.000 0.230 197 R C 0.375 176.559 176.300 -0.193 0.000 1.111 197 R CA 1.401 57.385 56.100 -0.193 0.000 0.976 197 R CB -0.070 30.091 30.300 -0.231 0.000 0.870 197 R HN 0.590 nan 8.270 nan 0.000 0.445 198 D N 0.349 120.567 120.400 -0.304 0.000 2.097 198 D HA -0.110 4.532 4.640 0.004 0.000 0.197 198 D C 1.732 178.045 176.300 0.023 0.000 0.984 198 D CA 1.171 55.043 54.000 -0.214 0.000 0.826 198 D CB -0.117 40.461 40.800 -0.369 0.000 0.973 198 D HN 0.224 nan 8.370 nan 0.000 0.460 199 F N 1.600 121.528 119.950 -0.037 0.000 2.234 199 F HA 0.014 4.543 4.527 0.003 0.000 0.299 199 F C 2.542 178.350 175.800 0.014 0.000 1.087 199 F CA -0.026 57.971 58.000 -0.004 0.000 1.340 199 F CB -1.258 37.734 39.000 -0.013 0.000 1.031 199 F HN -0.112 nan 8.300 nan 0.000 0.500 200 A N -0.298 122.618 122.820 0.159 0.000 1.898 200 A HA -0.152 4.170 4.320 0.004 0.000 0.216 200 A C 2.301 179.934 177.584 0.082 0.000 1.181 200 A CA 2.183 54.274 52.037 0.091 0.000 0.620 200 A CB -1.266 17.751 19.000 0.028 0.000 0.819 200 A HN 0.328 nan 8.150 nan 0.000 0.442 201 T N 0.168 114.775 114.554 0.087 0.000 2.821 201 T HA -0.038 4.314 4.350 0.004 0.000 0.267 201 T C 1.796 176.625 174.700 0.214 0.000 1.046 201 T CA 1.052 63.214 62.100 0.103 0.000 1.139 201 T CB -0.243 68.721 68.868 0.160 0.000 0.871 201 T HN 0.299 nan 8.240 nan 0.000 0.454 202 L N 1.051 122.434 121.223 0.267 0.000 2.056 202 L HA -0.064 4.279 4.340 0.004 0.000 0.207 202 L C 2.497 179.514 176.870 0.246 0.000 1.078 202 L CA 1.310 56.337 54.840 0.311 0.000 0.749 202 L CB -0.484 41.714 42.059 0.232 0.000 0.901 202 L HN 0.177 nan 8.230 nan 0.000 0.433 203 V N 0.205 120.219 119.914 0.168 0.000 2.407 203 V HA -0.267 3.855 4.120 0.004 0.000 0.248 203 V C 2.601 178.760 176.094 0.108 0.000 1.055 203 V CA 1.992 64.364 62.300 0.119 0.000 1.049 203 V CB -0.577 31.299 31.823 0.089 0.000 0.662 203 V HN 0.554 nan 8.190 nan 0.000 0.455 204 E N -0.928 119.316 120.200 0.074 0.000 2.152 204 E HA -0.236 4.117 4.350 0.004 0.000 0.192 204 E C 2.091 178.715 176.600 0.040 0.000 0.983 204 E CA 1.257 57.655 56.400 -0.002 0.000 0.818 204 E CB -0.239 29.388 29.700 -0.121 0.000 0.758 204 E HN 0.747 nan 8.360 nan 0.000 0.467 205 W N 1.796 123.145 121.300 0.082 0.000 2.388 205 W HA -0.067 4.595 4.660 0.004 0.000 0.294 205 W C 2.689 179.278 176.519 0.117 0.000 1.212 205 W CA 1.252 58.659 57.345 0.102 0.000 1.271 205 W CB 0.078 29.589 29.460 0.086 0.000 1.126 205 W HN 0.079 nan 8.180 nan 0.000 0.535 206 K N 0.637 121.233 120.400 0.328 0.000 2.148 206 K HA -0.190 4.133 4.320 0.004 0.000 0.204 206 K C 1.812 178.518 176.600 0.178 0.000 1.050 206 K CA 1.205 57.619 56.287 0.210 0.000 0.942 206 K CB -0.026 32.556 32.500 0.137 0.000 0.724 206 K HN -0.105 nan 8.250 nan 0.000 0.446 207 K N 1.235 121.729 120.400 0.156 0.000 2.076 207 K HA -0.043 4.279 4.320 0.004 0.000 0.204 207 K C 1.978 178.664 176.600 0.142 0.000 1.051 207 K CA 1.293 57.648 56.287 0.114 0.000 0.949 207 K CB -0.144 32.400 32.500 0.072 0.000 0.726 207 K HN 0.212 nan 8.250 nan 0.000 0.443 208 K N 0.589 121.104 120.400 0.191 0.000 2.097 208 K HA 0.002 4.324 4.320 0.004 0.000 0.206 208 K C 2.233 179.032 176.600 0.331 0.000 1.049 208 K CA 1.004 57.440 56.287 0.249 0.000 0.933 208 K CB -0.105 32.571 32.500 0.292 0.000 0.717 208 K HN 0.065 nan 8.250 nan 0.000 0.442 209 I N 0.907 121.715 120.570 0.397 0.000 2.277 209 I HA -0.202 3.970 4.170 0.004 0.000 0.243 209 I C 1.552 177.836 176.117 0.279 0.000 1.094 209 I CA 0.946 62.489 61.300 0.406 0.000 1.393 209 I CB -0.171 38.057 38.000 0.379 0.000 1.078 209 I HN 0.053 nan 8.210 nan 0.000 0.417 210 D N 1.271 121.782 120.400 0.185 0.000 2.182 210 D HA -0.150 4.492 4.640 0.004 0.000 0.201 210 D C 2.193 178.545 176.300 0.086 0.000 0.986 210 D CA 1.469 55.541 54.000 0.120 0.000 0.847 210 D CB -0.078 40.772 40.800 0.084 0.000 0.942 210 D HN 0.342 nan 8.370 nan 0.000 0.467 211 A N 0.734 123.598 122.820 0.074 0.000 1.872 211 A HA -0.169 4.153 4.320 0.004 0.000 0.214 211 A C 2.102 179.659 177.584 -0.046 0.000 1.187 211 A CA 1.896 53.946 52.037 0.021 0.000 0.614 211 A CB -0.422 18.596 19.000 0.030 0.000 0.826 211 A HN 0.207 nan 8.150 nan 0.000 0.442 212 K N -1.560 118.775 120.400 -0.108 0.000 2.097 212 K HA -0.034 4.289 4.320 0.004 0.000 0.205 212 K C 1.011 177.286 176.600 -0.541 0.000 1.050 212 K CA 1.683 57.729 56.287 -0.401 0.000 0.938 212 K CB -0.277 31.775 32.500 -0.746 0.000 0.718 212 K HN 0.395 nan 8.250 nan 0.000 0.442 213 F N -0.525 119.341 119.950 -0.139 0.000 2.704 213 F HA 0.342 4.871 4.527 0.004 0.000 0.304 213 F C 1.114 176.878 175.800 -0.059 0.000 1.094 213 F CA 0.169 58.106 58.000 -0.104 0.000 1.275 213 F CB 1.182 40.117 39.000 -0.108 0.000 1.073 213 F HN 0.229 nan 8.300 nan 0.000 0.586 214 G N 1.744 110.601 108.800 0.096 0.000 2.176 214 G HA2 -0.268 3.694 3.960 0.004 0.000 0.252 214 G HA3 -0.268 3.694 3.960 0.004 0.000 0.252 214 G C 0.234 175.170 174.900 0.061 0.000 1.024 214 G CA 0.371 45.505 45.100 0.056 0.000 0.755 214 G HN 0.445 nan 8.290 nan 0.000 0.507 215 T N -2.643 111.960 114.554 0.081 0.000 2.912 215 T HA 0.725 5.077 4.350 0.004 0.000 0.280 215 T C 0.443 175.163 174.700 0.032 0.000 0.989 215 T CA 0.078 62.204 62.100 0.043 0.000 0.995 215 T CB 2.181 71.065 68.868 0.026 0.000 1.077 215 T HN 0.487 nan 8.240 nan 0.000 0.531 216 S N 1.140 116.847 115.700 0.012 0.000 2.300 216 S HA 0.298 4.770 4.470 0.004 0.000 0.172 216 S C -0.397 174.204 174.600 0.001 0.000 1.484 216 S CA -0.647 57.560 58.200 0.011 0.000 1.265 216 S CB -0.319 62.884 63.200 0.005 0.000 1.313 216 S HN 0.537 nan 8.310 nan 0.000 0.387 217 L N 2.547 123.772 121.223 0.003 0.000 2.573 217 L HA 0.108 4.450 4.340 0.004 0.000 0.290 217 L C 0.723 177.589 176.870 -0.006 0.000 1.247 217 L CA 1.060 55.892 54.840 -0.013 0.000 0.876 217 L CB -0.020 42.037 42.059 -0.003 0.000 1.123 217 L HN 0.305 nan 8.230 nan 0.000 0.505 218 K N 3.606 123.994 120.400 -0.020 0.000 2.156 218 K HA 0.488 4.811 4.320 0.004 0.000 0.271 218 K C -0.926 175.670 176.600 -0.007 0.000 0.995 218 K CA -0.677 55.604 56.287 -0.010 0.000 0.890 218 K CB 0.916 33.411 32.500 -0.009 0.000 1.073 218 K HN 0.436 nan 8.250 nan 0.000 0.454 219 L N 1.573 122.793 121.223 -0.004 0.000 2.309 219 L HA 0.276 4.619 4.340 0.004 0.000 0.282 219 L C 0.257 177.115 176.870 -0.020 0.000 1.036 219 L CA -0.489 54.346 54.840 -0.008 0.000 0.806 219 L CB 1.777 43.830 42.059 -0.010 0.000 1.220 219 L HN 0.488 nan 8.230 nan 0.000 0.429 220 S N 5.823 121.515 115.700 -0.014 0.000 2.622 220 S HA 0.729 5.201 4.470 0.004 0.000 0.283 220 S C -0.610 173.973 174.600 -0.029 0.000 1.197 220 S CA -0.705 57.488 58.200 -0.012 0.000 1.146 220 S CB 0.141 63.358 63.200 0.027 0.000 1.007 220 S HN 0.580 nan 8.310 nan 0.000 0.478 221 M N 2.426 121.962 119.600 -0.106 0.000 2.465 221 M HA 0.813 5.295 4.480 0.004 0.000 0.284 221 M C -0.462 175.663 176.300 -0.292 0.000 1.212 221 M CA -0.576 54.624 55.300 -0.167 0.000 0.910 221 M CB 1.513 33.947 32.600 -0.276 0.000 1.725 221 M HN 0.796 nan 8.290 nan 0.000 0.477 222 G N 2.629 111.354 108.800 -0.126 0.000 3.400 222 G HA2 0.163 4.126 3.960 0.004 0.000 0.679 222 G HA3 0.163 4.126 3.960 0.004 0.000 0.679 222 G C -1.574 173.417 174.900 0.153 0.000 1.239 222 G CA -0.710 44.395 45.100 0.007 0.000 1.049 222 G HN 0.874 nan 8.290 nan 0.000 0.539 223 M N 1.042 120.796 119.600 0.256 0.000 2.739 223 M HA 0.519 5.001 4.480 0.004 0.000 0.284 223 M C 1.849 178.315 176.300 0.277 0.000 1.103 223 M CA -0.664 54.762 55.300 0.211 0.000 0.809 223 M CB 0.858 33.589 32.600 0.218 0.000 1.708 223 M HN 0.373 nan 8.290 nan 0.000 0.481 224 S N 0.553 116.375 115.700 0.203 0.000 2.374 224 S HA -0.139 4.334 4.470 0.004 0.000 0.227 224 S C 1.561 176.371 174.600 0.349 0.000 1.037 224 S CA 2.045 60.379 58.200 0.222 0.000 1.024 224 S CB -0.368 62.918 63.200 0.143 0.000 0.861 224 S HN 0.688 nan 8.310 nan 0.000 0.456 225 A N 0.883 123.866 122.820 0.272 0.000 2.178 225 A HA 0.073 4.395 4.320 0.004 0.000 0.211 225 A C 0.878 178.567 177.584 0.175 0.000 1.157 225 A CA 1.110 53.273 52.037 0.210 0.000 0.780 225 A CB 0.014 19.114 19.000 0.168 0.000 0.828 225 A HN 0.594 nan 8.150 nan 0.000 0.476 226 D N -2.517 118.030 120.400 0.246 0.000 2.672 226 D HA 0.026 4.668 4.640 0.004 0.000 0.287 226 D C 0.632 177.070 176.300 0.231 0.000 1.559 226 D CA -0.199 53.917 54.000 0.193 0.000 0.796 226 D CB -1.399 39.532 40.800 0.218 0.000 1.181 226 D HN 0.324 nan 8.370 nan 0.000 0.458 227 F N 0.712 120.728 119.950 0.110 0.000 2.269 227 F HA 0.193 4.721 4.527 0.002 0.000 0.301 227 F C 1.955 177.760 175.800 0.008 0.000 1.082 227 F CA 0.395 58.411 58.000 0.027 0.000 1.360 227 F CB -0.413 38.587 39.000 -0.001 0.000 1.041 227 F HN -0.160 nan 8.300 nan 0.000 0.512 228 R N 0.454 120.494 120.500 -0.766 0.000 2.073 228 R HA -0.124 4.219 4.340 0.004 0.000 0.234 228 R C 2.358 178.552 176.300 -0.176 0.000 1.134 228 R CA 1.503 57.286 56.100 -0.529 0.000 0.952 228 R CB -0.454 29.503 30.300 -0.571 0.000 0.850 228 R HN 0.276 nan 8.270 nan 0.000 0.433 229 E N 0.413 120.579 120.200 -0.058 0.000 2.072 229 E HA -0.118 4.235 4.350 0.004 0.000 0.191 229 E C 1.915 178.593 176.600 0.131 0.000 0.985 229 E CA 1.218 57.669 56.400 0.085 0.000 0.801 229 E CB -0.068 29.734 29.700 0.170 0.000 0.750 229 E HN 0.312 nan 8.360 nan 0.000 0.452 230 A N 1.164 124.009 122.820 0.042 0.000 1.940 230 A HA -0.172 4.151 4.320 0.004 0.000 0.219 230 A C 2.298 179.745 177.584 -0.228 0.000 1.176 230 A CA 1.220 52.946 52.037 -0.518 0.000 0.631 230 A CB -0.659 17.808 19.000 -0.889 0.000 0.814 230 A HN 0.247 nan 8.150 nan 0.000 0.446 231 I N -1.334 119.171 120.570 -0.108 0.000 2.394 231 I HA -0.218 3.954 4.170 0.004 0.000 0.251 231 I C 2.634 178.728 176.117 -0.038 0.000 1.136 231 I CA 1.170 62.436 61.300 -0.057 0.000 1.425 231 I CB -0.235 37.752 38.000 -0.021 0.000 1.079 231 I HN 0.283 nan 8.210 nan 0.000 0.425 232 R N 0.211 120.696 120.500 -0.026 0.000 2.236 232 R HA -0.020 4.323 4.340 0.004 0.000 0.208 232 R C 1.547 177.856 176.300 0.015 0.000 1.036 232 R CA 0.601 56.699 56.100 -0.003 0.000 1.001 232 R CB 0.100 30.401 30.300 0.001 0.000 0.896 232 R HN 0.433 nan 8.270 nan 0.000 0.464 233 Q N -0.664 119.146 119.800 0.017 0.000 2.220 233 Q HA 0.174 4.517 4.340 0.004 0.000 0.205 233 Q C 0.406 176.410 176.000 0.007 0.000 0.865 233 Q CA 0.541 56.368 55.803 0.039 0.000 0.960 233 Q CB 1.652 30.463 28.738 0.121 0.000 1.097 233 Q HN 0.493 nan 8.270 nan 0.000 0.493 234 G N 1.288 110.078 108.800 -0.017 0.000 2.163 234 G HA2 -0.233 3.730 3.960 0.004 0.000 0.213 234 G HA3 -0.233 3.730 3.960 0.004 0.000 0.213 234 G C 0.344 175.218 174.900 -0.043 0.000 0.991 234 G CA 0.259 45.349 45.100 -0.017 0.000 0.653 234 G HN 0.299 nan 8.290 nan 0.000 0.518 235 T N 0.280 114.778 114.554 -0.092 0.000 2.937 235 T HA 0.467 4.820 4.350 0.004 0.000 0.316 235 T C 1.573 176.238 174.700 -0.058 0.000 1.079 235 T CA 1.218 63.253 62.100 -0.109 0.000 1.131 235 T CB 0.768 69.523 68.868 -0.189 0.000 1.000 235 T HN 1.290 nan 8.240 nan 0.000 0.549 236 A N 3.252 126.046 122.820 -0.043 0.000 2.343 236 A HA 0.379 4.701 4.320 0.004 0.000 0.223 236 A C 0.582 178.156 177.584 -0.016 0.000 1.214 236 A CA 0.017 52.043 52.037 -0.020 0.000 0.900 236 A CB 0.198 19.195 19.000 -0.005 0.000 0.942 236 A HN 0.810 nan 8.150 nan 0.000 0.507 237 E N 0.119 120.301 120.200 -0.031 0.000 2.347 237 E HA 0.448 4.801 4.350 0.004 0.000 0.285 237 E C -1.674 174.899 176.600 -0.045 0.000 0.925 237 E CA -0.562 55.822 56.400 -0.027 0.000 0.779 237 E CB 2.149 31.852 29.700 0.005 0.000 1.233 237 E HN 0.215 nan 8.360 nan 0.000 0.414 238 V N 1.391 121.278 119.914 -0.046 0.000 2.581 238 V HA 0.716 4.839 4.120 0.004 0.000 0.303 238 V C -0.458 175.606 176.094 -0.051 0.000 1.041 238 V CA -0.965 61.314 62.300 -0.034 0.000 0.907 238 V CB 1.539 33.362 31.823 -0.000 0.000 0.994 238 V HN 0.637 nan 8.190 nan 0.000 0.442 239 R N 3.985 124.473 120.500 -0.021 0.000 2.320 239 R HA 0.740 5.082 4.340 0.004 0.000 0.319 239 R C -1.297 174.998 176.300 -0.007 0.000 0.969 239 R CA -0.393 55.696 56.100 -0.017 0.000 0.857 239 R CB 1.625 31.933 30.300 0.015 0.000 1.160 239 R HN 0.743 nan 8.270 nan 0.000 0.491 240 I N 1.129 121.673 120.570 -0.042 0.000 2.465 240 I HA 0.369 4.542 4.170 0.004 0.000 0.291 240 I C 0.638 176.791 176.117 0.061 0.000 1.014 240 I CA -0.315 60.958 61.300 -0.046 0.000 1.093 240 I CB 2.338 40.197 38.000 -0.236 0.000 1.267 240 I HN 0.783 nan 8.210 nan 0.000 0.431 241 G N 2.220 111.096 108.800 0.126 0.000 2.766 241 G HA2 -0.018 3.945 3.960 0.004 0.000 0.201 241 G HA3 -0.018 3.945 3.960 0.004 0.000 0.201 241 G C 1.099 176.178 174.900 0.299 0.000 1.177 241 G CA 0.500 45.773 45.100 0.289 0.000 0.773 241 G HN 0.464 nan 8.290 nan 0.000 0.648 242 T N 1.769 116.433 114.554 0.183 0.000 2.653 242 T HA -0.164 4.188 4.350 0.004 0.000 0.268 242 T C 1.851 176.619 174.700 0.114 0.000 1.035 242 T CA 2.085 64.275 62.100 0.150 0.000 1.154 242 T CB -0.411 68.522 68.868 0.108 0.000 0.862 242 T HN 0.188 nan 8.240 nan 0.000 0.441 243 D N 0.159 120.593 120.400 0.057 0.000 2.263 243 D HA 0.030 4.673 4.640 0.004 0.000 0.208 243 D C 1.821 178.102 176.300 -0.032 0.000 0.971 243 D CA 0.628 54.631 54.000 0.005 0.000 0.867 243 D CB -0.161 40.605 40.800 -0.056 0.000 0.929 243 D HN 0.429 nan 8.370 nan 0.000 0.492 244 I N -1.300 119.243 120.570 -0.045 0.000 2.927 244 I HA -0.040 4.132 4.170 0.004 0.000 0.268 244 I C 0.887 176.839 176.117 -0.275 0.000 1.153 244 I CA 0.368 61.554 61.300 -0.189 0.000 1.459 244 I CB 0.196 38.009 38.000 -0.311 0.000 1.149 244 I HN -0.121 nan 8.210 nan 0.000 0.443 245 F N 1.257 121.230 119.950 0.039 0.000 2.765 245 F HA 0.295 4.825 4.527 0.004 0.000 0.302 245 F C 1.692 177.508 175.800 0.027 0.000 1.111 245 F CA -0.388 57.633 58.000 0.035 0.000 1.359 245 F CB -0.597 38.430 39.000 0.045 0.000 1.097 245 F HN -0.109 nan 8.300 nan 0.000 0.577 246 G N 0.000 108.888 108.800 0.147 0.000 5.446 246 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 246 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 246 G CA 0.000 45.161 45.100 0.101 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925