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 2xds_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.074 176.094 -0.033 0.000 1.182 17 V CA 0.000 62.310 62.300 0.017 0.000 1.235 17 V CB 0.000 31.825 31.823 0.003 0.000 1.184 18 E N 1.933 122.123 120.200 -0.016 0.000 2.231 18 E HA 0.691 5.064 4.350 0.038 0.000 0.277 18 E C -0.595 175.816 176.600 -0.314 0.000 0.999 18 E CA -0.595 55.689 56.400 -0.194 0.000 0.827 18 E CB 2.142 31.742 29.700 -0.167 0.000 1.101 18 E HN 0.645 nan 8.360 nan 0.000 0.393 19 T N 2.862 117.078 114.554 -0.562 0.000 2.797 19 T HA 0.507 4.879 4.350 0.038 0.000 0.279 19 T C -0.890 173.281 174.700 -0.881 0.000 0.991 19 T CA -0.532 61.255 62.100 -0.523 0.000 0.979 19 T CB 0.299 68.971 68.868 -0.327 0.000 0.943 19 T HN 0.207 nan 8.240 nan 0.000 0.444 20 F N 0.998 120.512 119.950 -0.725 0.000 2.593 20 F HA 0.723 5.273 4.527 0.038 0.000 0.320 20 F C 0.345 175.655 175.800 -0.816 0.000 1.060 20 F CA -1.313 56.194 58.000 -0.822 0.000 0.940 20 F CB 1.432 39.618 39.000 -1.357 0.000 1.268 20 F HN 0.607 nan 8.300 nan 0.000 0.475 21 A N 1.680 124.344 122.820 -0.261 0.000 2.309 21 A HA 0.657 5.000 4.320 0.038 0.000 0.298 21 A C -0.930 176.695 177.584 0.068 0.000 1.165 21 A CA -0.390 51.584 52.037 -0.106 0.000 0.821 21 A CB 0.008 19.003 19.000 -0.009 0.000 1.102 21 A HN 0.527 nan 8.150 nan 0.000 0.500 22 F N 0.901 121.005 119.950 0.257 0.000 2.496 22 F HA 0.135 4.686 4.527 0.039 0.000 0.344 22 F C 1.468 177.375 175.800 0.179 0.000 1.155 22 F CA 0.760 58.966 58.000 0.343 0.000 1.302 22 F CB 0.626 39.778 39.000 0.253 0.000 1.159 22 F HN 0.600 nan 8.300 nan 0.000 0.595 23 Q N 1.147 121.166 119.800 0.366 0.000 2.395 23 Q HA 0.147 4.510 4.340 0.038 0.000 0.271 23 Q C 1.175 177.260 176.000 0.143 0.000 1.026 23 Q CA 0.177 56.098 55.803 0.197 0.000 0.900 23 Q CB 0.810 29.637 28.738 0.149 0.000 1.266 23 Q HN 0.873 nan 8.270 nan 0.000 0.430 24 A N 3.038 125.911 122.820 0.088 0.000 1.927 24 A HA -0.292 4.050 4.320 0.038 0.000 0.220 24 A C 1.675 179.263 177.584 0.006 0.000 1.185 24 A CA 2.135 54.200 52.037 0.047 0.000 0.639 24 A CB -0.359 18.660 19.000 0.031 0.000 0.820 24 A HN 0.831 nan 8.150 nan 0.000 0.451 25 E N -0.162 120.037 120.200 -0.002 0.000 2.106 25 E HA -0.112 4.260 4.350 0.038 0.000 0.192 25 E C 1.822 178.363 176.600 -0.099 0.000 0.984 25 E CA 1.019 57.395 56.400 -0.040 0.000 0.806 25 E CB -0.213 29.471 29.700 -0.027 0.000 0.750 25 E HN 0.582 nan 8.360 nan 0.000 0.458 26 I N 0.716 121.220 120.570 -0.110 0.000 2.286 26 I HA -0.136 4.057 4.170 0.038 0.000 0.245 26 I C 2.215 178.119 176.117 -0.355 0.000 1.104 26 I CA 1.150 62.279 61.300 -0.284 0.000 1.397 26 I CB -1.401 36.477 38.000 -0.204 0.000 1.072 26 I HN 0.061 nan 8.210 nan 0.000 0.417 27 A N 0.270 122.982 122.820 -0.180 0.000 1.902 27 A HA -0.275 4.068 4.320 0.038 0.000 0.217 27 A C 2.360 179.849 177.584 -0.159 0.000 1.181 27 A CA 1.896 53.835 52.037 -0.163 0.000 0.623 27 A CB -0.759 18.252 19.000 0.018 0.000 0.818 27 A HN 0.529 nan 8.150 nan 0.000 0.443 28 Q N -0.894 118.835 119.800 -0.117 0.000 2.084 28 Q HA -0.170 4.192 4.340 0.038 0.000 0.202 28 Q C 1.990 177.915 176.000 -0.125 0.000 0.978 28 Q CA 1.663 57.406 55.803 -0.100 0.000 0.844 28 Q CB -0.250 28.442 28.738 -0.077 0.000 0.898 28 Q HN 0.567 nan 8.270 nan 0.000 0.426 29 L N 0.292 121.417 121.223 -0.164 0.000 2.017 29 L HA -0.161 4.202 4.340 0.038 0.000 0.208 29 L C 2.121 178.899 176.870 -0.153 0.000 1.073 29 L CA 1.844 56.595 54.840 -0.148 0.000 0.745 29 L CB -0.346 41.591 42.059 -0.203 0.000 0.894 29 L HN 0.319 nan 8.230 nan 0.000 0.432 30 M N -1.320 118.125 119.600 -0.258 0.000 2.159 30 M HA -0.181 4.322 4.480 0.038 0.000 0.263 30 M C 2.269 178.480 176.300 -0.149 0.000 1.063 30 M CA 1.783 56.935 55.300 -0.247 0.000 1.110 30 M CB -0.446 31.878 32.600 -0.459 0.000 1.374 30 M HN 0.236 nan 8.290 nan 0.000 0.411 31 S N 1.080 116.703 115.700 -0.128 0.000 2.368 31 S HA -0.129 4.363 4.470 0.038 0.000 0.225 31 S C 1.836 176.410 174.600 -0.042 0.000 1.030 31 S CA 1.205 59.363 58.200 -0.069 0.000 0.999 31 S CB -0.449 62.717 63.200 -0.056 0.000 0.844 31 S HN 0.447 nan 8.310 nan 0.000 0.459 32 L N 1.237 122.428 121.223 -0.055 0.000 2.042 32 L HA -0.098 4.265 4.340 0.038 0.000 0.210 32 L C 2.020 178.879 176.870 -0.017 0.000 1.076 32 L CA 1.489 56.303 54.840 -0.044 0.000 0.749 32 L CB -0.277 41.736 42.059 -0.077 0.000 0.893 32 L HN 0.284 nan 8.230 nan 0.000 0.432 33 I N -0.369 120.199 120.570 -0.003 0.000 2.286 33 I HA -0.327 3.866 4.170 0.038 0.000 0.248 33 I C 2.286 178.432 176.117 0.048 0.000 1.115 33 I CA 1.491 62.810 61.300 0.031 0.000 1.392 33 I CB -0.147 37.892 38.000 0.066 0.000 1.065 33 I HN 0.270 nan 8.210 nan 0.000 0.418 34 I N 0.614 121.209 120.570 0.042 0.000 2.406 34 I HA -0.215 3.978 4.170 0.038 0.000 0.249 34 I C 1.852 178.004 176.117 0.059 0.000 1.122 34 I CA 1.083 62.419 61.300 0.061 0.000 1.431 34 I CB -0.291 37.740 38.000 0.051 0.000 1.087 34 I HN 0.293 nan 8.210 nan 0.000 0.424 35 N N -0.225 118.501 118.700 0.043 0.000 2.405 35 N HA 0.019 4.781 4.740 0.038 0.000 0.175 35 N C 0.521 176.080 175.510 0.081 0.000 1.051 35 N CA 0.425 53.508 53.050 0.055 0.000 0.899 35 N CB -0.156 38.352 38.487 0.034 0.000 1.000 35 N HN 0.195 nan 8.380 nan 0.000 0.451 36 T N 1.774 116.371 114.554 0.071 0.000 2.901 36 T HA 0.065 4.438 4.350 0.038 0.000 0.301 36 T C -0.108 174.695 174.700 0.171 0.000 1.012 36 T CA -0.342 61.820 62.100 0.103 0.000 1.135 36 T CB 0.492 69.390 68.868 0.050 0.000 0.936 36 T HN 0.007 nan 8.240 nan 0.000 0.539 37 F N 4.542 124.548 119.950 0.094 0.000 2.472 37 F HA 0.438 4.989 4.527 0.039 0.000 0.364 37 F C -0.643 175.273 175.800 0.193 0.000 1.090 37 F CA -1.034 57.033 58.000 0.110 0.000 1.188 37 F CB 0.057 39.099 39.000 0.069 0.000 1.105 37 F HN 0.556 nan 8.300 nan 0.000 0.536 38 Y N 4.631 124.516 120.300 -0.692 0.000 2.264 38 Y HA 0.200 4.768 4.550 0.030 0.000 0.321 38 Y C -0.042 175.583 175.900 -0.459 0.000 1.199 38 Y CA -0.684 57.153 58.100 -0.438 0.000 1.175 38 Y CB 0.969 39.336 38.460 -0.154 0.000 1.213 38 Y HN 0.526 nan 8.280 nan 0.000 0.414 39 S N 2.779 117.960 115.700 -0.864 0.000 2.461 39 S HA -0.092 4.401 4.470 0.038 0.000 0.228 39 S C 1.018 175.372 174.600 -0.409 0.000 1.005 39 S CA 0.666 58.541 58.200 -0.542 0.000 0.942 39 S CB -0.150 62.832 63.200 -0.364 0.000 0.776 39 S HN 0.754 nan 8.310 nan 0.000 0.514 40 N N 1.646 119.904 118.700 -0.736 0.000 3.115 40 N HA 0.059 4.822 4.740 0.038 0.000 0.305 40 N C 0.758 176.278 175.510 0.016 0.000 1.305 40 N CA -0.105 52.734 53.050 -0.352 0.000 1.154 40 N CB 0.001 38.237 38.487 -0.419 0.000 1.454 40 N HN 0.320 nan 8.380 nan 0.000 0.551 41 K N 0.441 120.894 120.400 0.088 0.000 2.209 41 K HA -0.189 4.153 4.320 0.038 0.000 0.204 41 K C 1.709 178.442 176.600 0.221 0.000 1.048 41 K CA 1.140 57.546 56.287 0.197 0.000 0.940 41 K CB 0.063 32.654 32.500 0.151 0.000 0.729 41 K HN 0.569 nan 8.250 nan 0.000 0.451 42 E N 1.768 122.097 120.200 0.215 0.000 2.273 42 E HA -0.227 4.145 4.350 0.038 0.000 0.198 42 E C 1.796 178.311 176.600 -0.142 0.000 1.002 42 E CA 1.347 57.818 56.400 0.119 0.000 0.828 42 E CB -0.750 29.105 29.700 0.258 0.000 0.747 42 E HN 0.499 nan 8.360 nan 0.000 0.491 43 I N 0.182 120.705 120.570 -0.079 0.000 2.530 43 I HA -0.183 4.010 4.170 0.038 0.000 0.257 43 I C 2.341 178.291 176.117 -0.277 0.000 1.179 43 I CA 1.075 62.220 61.300 -0.258 0.000 1.440 43 I CB -1.008 36.913 38.000 -0.132 0.000 1.087 43 I HN 0.175 nan 8.210 nan 0.000 0.440 44 F N 0.810 120.650 119.950 -0.183 0.000 2.161 44 F HA -0.156 4.396 4.527 0.041 0.000 0.300 44 F C 1.947 177.636 175.800 -0.185 0.000 1.089 44 F CA 1.399 59.278 58.000 -0.201 0.000 1.282 44 F CB -1.242 37.607 39.000 -0.252 0.000 1.010 44 F HN 0.168 nan 8.300 nan 0.000 0.485 45 L N 1.175 121.374 121.223 -1.708 0.000 2.027 45 L HA -0.062 4.301 4.340 0.038 0.000 0.206 45 L C 2.835 179.423 176.870 -0.470 0.000 1.074 45 L CA 1.832 55.991 54.840 -1.135 0.000 0.745 45 L CB -1.030 40.388 42.059 -1.069 0.000 0.898 45 L HN 0.325 nan 8.230 nan 0.000 0.433 46 R N -0.673 119.593 120.500 -0.391 0.000 2.091 46 R HA -0.189 4.174 4.340 0.038 0.000 0.238 46 R C 2.014 178.211 176.300 -0.172 0.000 1.136 46 R CA 1.697 57.665 56.100 -0.220 0.000 0.959 46 R CB -0.177 29.957 30.300 -0.277 0.000 0.856 46 R HN 0.392 nan 8.270 nan 0.000 0.437 47 E N 0.848 120.933 120.200 -0.192 0.000 2.051 47 E HA -0.182 4.190 4.350 0.038 0.000 0.192 47 E C 2.168 178.720 176.600 -0.080 0.000 0.991 47 E CA 1.168 57.497 56.400 -0.118 0.000 0.799 47 E CB -0.297 29.340 29.700 -0.105 0.000 0.748 47 E HN 0.438 nan 8.360 nan 0.000 0.449 48 L N 0.376 121.547 121.223 -0.086 0.000 2.093 48 L HA -0.111 4.251 4.340 0.038 0.000 0.208 48 L C 2.572 179.416 176.870 -0.043 0.000 1.085 48 L CA 0.760 55.579 54.840 -0.036 0.000 0.755 48 L CB -0.386 41.667 42.059 -0.010 0.000 0.904 48 L HN 0.075 nan 8.230 nan 0.000 0.435 49 I N -0.797 119.733 120.570 -0.067 0.000 2.252 49 I HA -0.293 3.900 4.170 0.038 0.000 0.245 49 I C 2.863 178.970 176.117 -0.016 0.000 1.102 49 I CA 1.340 62.617 61.300 -0.038 0.000 1.385 49 I CB -0.243 37.732 38.000 -0.041 0.000 1.064 49 I HN 0.234 nan 8.210 nan 0.000 0.414 50 S N 1.175 116.860 115.700 -0.026 0.000 2.368 50 S HA -0.200 4.293 4.470 0.038 0.000 0.225 50 S C 1.882 176.473 174.600 -0.015 0.000 1.030 50 S CA 1.807 60.001 58.200 -0.010 0.000 0.999 50 S CB -0.292 62.893 63.200 -0.025 0.000 0.844 50 S HN 0.394 nan 8.310 nan 0.000 0.459 51 N N 1.360 120.043 118.700 -0.029 0.000 2.120 51 N HA -0.003 4.759 4.740 0.038 0.000 0.188 51 N C 1.991 177.469 175.510 -0.053 0.000 1.024 51 N CA 1.492 54.517 53.050 -0.041 0.000 0.852 51 N CB -0.923 37.541 38.487 -0.038 0.000 1.003 51 N HN 0.372 nan 8.380 nan 0.000 0.424 52 S N 0.052 115.722 115.700 -0.049 0.000 2.359 52 S HA -0.149 4.343 4.470 0.038 0.000 0.224 52 S C 2.086 176.630 174.600 -0.092 0.000 1.035 52 S CA 1.347 59.504 58.200 -0.073 0.000 1.018 52 S CB -0.507 62.660 63.200 -0.054 0.000 0.876 52 S HN 0.426 nan 8.310 nan 0.000 0.448 53 S N 1.234 116.920 115.700 -0.023 0.000 2.370 53 S HA -0.182 4.311 4.470 0.038 0.000 0.226 53 S C 1.463 176.080 174.600 0.028 0.000 1.033 53 S CA 1.561 59.793 58.200 0.053 0.000 1.011 53 S CB -0.561 62.735 63.200 0.159 0.000 0.852 53 S HN 0.402 nan 8.310 nan 0.000 0.457 54 D N 1.205 121.605 120.400 0.000 0.000 2.144 54 D HA 0.049 4.712 4.640 0.038 0.000 0.200 54 D C 2.200 178.473 176.300 -0.045 0.000 0.978 54 D CA 1.232 55.227 54.000 -0.009 0.000 0.833 54 D CB -0.631 40.154 40.800 -0.024 0.000 0.961 54 D HN 0.503 nan 8.370 nan 0.000 0.470 55 A N 0.393 123.163 122.820 -0.084 0.000 1.930 55 A HA -0.081 4.261 4.320 0.038 0.000 0.217 55 A C 2.321 179.816 177.584 -0.150 0.000 1.175 55 A CA 0.795 52.770 52.037 -0.104 0.000 0.627 55 A CB -0.609 18.321 19.000 -0.116 0.000 0.815 55 A HN 0.192 nan 8.150 nan 0.000 0.443 56 L N -0.688 120.381 121.223 -0.258 0.000 2.109 56 L HA -0.125 4.238 4.340 0.038 0.000 0.207 56 L C 2.003 178.745 176.870 -0.213 0.000 1.086 56 L CA 1.094 55.667 54.840 -0.445 0.000 0.760 56 L CB -0.511 40.870 42.059 -1.130 0.000 0.910 56 L HN 0.243 nan 8.230 nan 0.000 0.437 57 D N 0.443 120.824 120.400 -0.031 0.000 2.123 57 D HA -0.181 4.481 4.640 0.038 0.000 0.196 57 D C 2.163 178.518 176.300 0.091 0.000 0.992 57 D CA 1.222 55.303 54.000 0.134 0.000 0.833 57 D CB -0.023 40.847 40.800 0.117 0.000 0.954 57 D HN 0.277 nan 8.370 nan 0.000 0.455 58 K N 0.043 120.464 120.400 0.034 0.000 2.002 58 K HA -0.137 4.206 4.320 0.038 0.000 0.209 58 K C 2.156 178.803 176.600 0.078 0.000 1.048 58 K CA 0.631 56.957 56.287 0.064 0.000 0.930 58 K CB -0.200 32.314 32.500 0.023 0.000 0.714 58 K HN 0.062 nan 8.250 nan 0.000 0.438 59 I N 1.596 122.163 120.570 -0.005 0.000 2.286 59 I HA -0.222 3.971 4.170 0.038 0.000 0.248 59 I C 2.370 178.488 176.117 0.001 0.000 1.115 59 I CA 1.289 62.568 61.300 -0.035 0.000 1.392 59 I CB -0.227 37.712 38.000 -0.102 0.000 1.065 59 I HN 0.036 nan 8.210 nan 0.000 0.418 60 R N -0.889 119.633 120.500 0.037 0.000 2.081 60 R HA -0.270 4.093 4.340 0.038 0.000 0.235 60 R C 2.496 178.850 176.300 0.091 0.000 1.131 60 R CA 2.050 58.194 56.100 0.074 0.000 0.960 60 R CB -0.719 29.671 30.300 0.150 0.000 0.856 60 R HN 0.489 nan 8.270 nan 0.000 0.436 61 Y N 1.394 121.703 120.300 0.014 0.000 2.145 61 Y HA -0.134 4.440 4.550 0.039 0.000 0.286 61 Y C 1.732 177.632 175.900 -0.000 0.000 1.145 61 Y CA 1.952 60.058 58.100 0.010 0.000 1.148 61 Y CB -0.089 38.377 38.460 0.010 0.000 0.981 61 Y HN 0.165 nan 8.280 nan 0.000 0.507 62 E N -0.312 119.826 120.200 -0.104 0.000 2.153 62 E HA -0.188 4.185 4.350 0.038 0.000 0.194 62 E C 2.272 178.766 176.600 -0.178 0.000 0.988 62 E CA 1.382 57.666 56.400 -0.194 0.000 0.811 62 E CB -0.262 29.416 29.700 -0.037 0.000 0.746 62 E HN 0.607 nan 8.360 nan 0.000 0.466 63 S N 0.718 116.351 115.700 -0.112 0.000 2.474 63 S HA -0.062 4.431 4.470 0.038 0.000 0.235 63 S C 1.997 176.538 174.600 -0.099 0.000 0.997 63 S CA 0.410 58.558 58.200 -0.086 0.000 0.949 63 S CB -0.323 62.846 63.200 -0.051 0.000 0.766 63 S HN 0.178 nan 8.310 nan 0.000 0.517 64 L N 1.665 122.800 121.223 -0.146 0.000 2.141 64 L HA -0.043 4.320 4.340 0.038 0.000 0.209 64 L C 2.939 179.725 176.870 -0.139 0.000 1.094 64 L CA 1.597 56.357 54.840 -0.133 0.000 0.763 64 L CB -0.985 40.982 42.059 -0.154 0.000 0.908 64 L HN 0.597 nan 8.230 nan 0.000 0.437 65 T N -5.397 109.044 114.554 -0.188 0.000 3.037 65 T HA 0.013 4.386 4.350 0.038 0.000 0.251 65 T C 0.493 175.136 174.700 -0.095 0.000 1.079 65 T CA -0.002 62.014 62.100 -0.140 0.000 1.067 65 T CB 0.219 68.989 68.868 -0.164 0.000 0.948 65 T HN 0.028 nan 8.240 nan 0.000 0.496 66 D N 1.332 121.677 120.400 -0.093 0.000 2.429 66 D HA 0.347 5.010 4.640 0.038 0.000 0.255 66 D C -2.441 173.825 176.300 -0.057 0.000 1.257 66 D CA -2.233 51.730 54.000 -0.063 0.000 0.890 66 D CB 1.752 42.520 40.800 -0.055 0.000 1.267 66 D HN -0.115 nan 8.370 nan 0.000 0.521 67 P HA -0.129 nan 4.420 nan 0.000 0.219 67 P C 1.394 178.673 177.300 -0.035 0.000 1.146 67 P CA 0.965 64.041 63.100 -0.040 0.000 0.808 67 P CB 0.208 31.890 31.700 -0.031 0.000 0.779 68 S N -0.825 114.856 115.700 -0.032 0.000 2.507 68 S HA -0.096 4.396 4.470 0.038 0.000 0.235 68 S C 1.697 176.276 174.600 -0.035 0.000 0.988 68 S CA 0.785 58.968 58.200 -0.028 0.000 0.944 68 S CB -0.841 62.346 63.200 -0.022 0.000 0.762 68 S HN 0.155 nan 8.310 nan 0.000 0.526 69 K N 0.569 120.942 120.400 -0.044 0.000 2.442 69 K HA 0.171 4.514 4.320 0.038 0.000 0.198 69 K C 1.058 177.620 176.600 -0.063 0.000 1.042 69 K CA 0.731 56.983 56.287 -0.058 0.000 0.958 69 K CB -0.254 32.206 32.500 -0.067 0.000 0.766 69 K HN 0.460 nan 8.250 nan 0.000 0.474 70 L N 0.407 121.600 121.223 -0.050 0.000 2.653 70 L HA 0.031 4.394 4.340 0.038 0.000 0.231 70 L C 0.583 177.431 176.870 -0.037 0.000 1.153 70 L CA -0.141 54.671 54.840 -0.047 0.000 0.933 70 L CB 0.176 42.214 42.059 -0.036 0.000 1.175 70 L HN -0.003 nan 8.230 nan 0.000 0.473 71 D N -0.015 120.365 120.400 -0.034 0.000 2.264 71 D HA -0.110 4.553 4.640 0.038 0.000 0.208 71 D C 2.032 178.316 176.300 -0.026 0.000 0.966 71 D CA 1.138 55.123 54.000 -0.025 0.000 0.864 71 D CB 0.218 41.005 40.800 -0.021 0.000 0.933 71 D HN 0.283 nan 8.370 nan 0.000 0.499 72 S N -0.813 114.865 115.700 -0.037 0.000 2.631 72 S HA 0.423 4.916 4.470 0.038 0.000 0.217 72 S C 0.909 175.484 174.600 -0.042 0.000 0.958 72 S CA 0.040 58.217 58.200 -0.038 0.000 0.920 72 S CB 0.535 63.704 63.200 -0.051 0.000 0.776 72 S HN 0.209 nan 8.310 nan 0.000 0.517 73 G N 0.792 109.568 108.800 -0.039 0.000 2.380 73 G HA2 0.093 4.076 3.960 0.038 0.000 0.250 73 G HA3 0.093 4.076 3.960 0.038 0.000 0.250 73 G C -0.228 174.645 174.900 -0.044 0.000 1.578 73 G CA -0.868 44.209 45.100 -0.039 0.000 0.974 73 G HN 0.102 nan 8.290 nan 0.000 0.680 74 K N 0.235 120.622 120.400 -0.022 0.000 2.243 74 K HA 0.064 4.407 4.320 0.038 0.000 0.201 74 K C 0.900 177.495 176.600 -0.009 0.000 1.051 74 K CA 0.610 56.890 56.287 -0.013 0.000 0.970 74 K CB 0.279 32.781 32.500 0.004 0.000 0.755 74 K HN 0.672 nan 8.250 nan 0.000 0.465 75 E N 1.393 121.590 120.200 -0.005 0.000 2.360 75 E HA 0.130 4.503 4.350 0.038 0.000 0.269 75 E C -0.688 175.840 176.600 -0.120 0.000 1.022 75 E CA 0.114 56.526 56.400 0.020 0.000 0.887 75 E CB 0.726 30.510 29.700 0.140 0.000 0.990 75 E HN 0.076 nan 8.360 nan 0.000 0.426 76 L N 5.121 126.320 121.223 -0.040 0.000 2.377 76 L HA 0.453 4.816 4.340 0.038 0.000 0.270 76 L C -0.207 176.677 176.870 0.024 0.000 0.991 76 L CA -0.628 54.140 54.840 -0.120 0.000 0.851 76 L CB 0.326 42.390 42.059 0.008 0.000 1.218 76 L HN 0.675 nan 8.230 nan 0.000 0.420 77 H N 2.527 121.592 119.070 -0.009 0.000 2.981 77 H HA 0.632 5.210 4.556 0.037 0.000 0.327 77 H C -1.591 173.740 175.328 0.005 0.000 1.342 77 H CA -1.045 55.036 56.048 0.055 0.000 1.123 77 H CB 2.268 32.076 29.762 0.078 0.000 1.851 77 H HN 0.332 nan 8.280 nan 0.000 0.531 78 I N 1.589 122.326 120.570 0.278 0.000 2.466 78 I HA 0.264 4.457 4.170 0.038 0.000 0.289 78 I C -0.865 175.339 176.117 0.145 0.000 1.026 78 I CA -0.453 60.943 61.300 0.161 0.000 1.078 78 I CB 1.924 39.979 38.000 0.092 0.000 1.249 78 I HN 0.484 nan 8.210 nan 0.000 0.429 79 N N 6.741 125.490 118.700 0.083 0.000 2.321 79 N HA 0.640 5.402 4.740 0.038 0.000 0.299 79 N C -1.368 174.067 175.510 -0.125 0.000 1.048 79 N CA -0.783 52.254 53.050 -0.021 0.000 0.836 79 N CB 2.318 40.703 38.487 -0.170 0.000 1.269 79 N HN 0.336 nan 8.380 nan 0.000 0.486 80 L N 3.252 124.413 121.223 -0.103 0.000 2.305 80 L HA 0.566 4.929 4.340 0.038 0.000 0.284 80 L C -0.743 176.031 176.870 -0.160 0.000 1.013 80 L CA -0.569 54.218 54.840 -0.087 0.000 0.819 80 L CB 1.039 43.101 42.059 0.004 0.000 1.227 80 L HN 0.451 nan 8.230 nan 0.000 0.417 81 I N 5.447 125.897 120.570 -0.199 0.000 2.466 81 I HA 0.337 4.530 4.170 0.038 0.000 0.279 81 I C -2.355 173.724 176.117 -0.062 0.000 1.033 81 I CA -1.722 59.453 61.300 -0.209 0.000 1.123 81 I CB 2.044 39.801 38.000 -0.405 0.000 1.237 81 I HN 0.330 nan 8.210 nan 0.000 0.460 82 P HA 0.231 nan 4.420 nan 0.000 0.286 82 P C -1.077 176.242 177.300 0.032 0.000 1.261 82 P CA -0.548 62.571 63.100 0.032 0.000 0.821 82 P CB 1.559 33.295 31.700 0.060 0.000 1.013 83 N N 2.214 120.928 118.700 0.024 0.000 2.640 83 N HA 0.099 4.862 4.740 0.038 0.000 0.262 83 N C 0.579 176.106 175.510 0.029 0.000 1.174 83 N CA -0.284 52.782 53.050 0.027 0.000 0.791 83 N CB 0.897 39.394 38.487 0.017 0.000 1.279 83 N HN 0.178 nan 8.380 nan 0.000 0.535 84 K N 1.090 121.509 120.400 0.032 0.000 2.097 84 K HA -0.199 4.144 4.320 0.038 0.000 0.206 84 K C 1.556 178.174 176.600 0.031 0.000 1.049 84 K CA 1.271 57.576 56.287 0.030 0.000 0.933 84 K CB 0.261 32.777 32.500 0.027 0.000 0.717 84 K HN 0.581 nan 8.250 nan 0.000 0.442 85 Q N 1.073 120.891 119.800 0.031 0.000 2.084 85 Q HA -0.191 4.171 4.340 0.038 0.000 0.202 85 Q C 0.856 176.879 176.000 0.039 0.000 0.978 85 Q CA 1.885 57.707 55.803 0.032 0.000 0.844 85 Q CB 0.157 28.913 28.738 0.031 0.000 0.898 85 Q HN 0.192 nan 8.270 nan 0.000 0.426 86 D N -0.167 120.258 120.400 0.042 0.000 2.348 86 D HA -0.002 4.661 4.640 0.038 0.000 0.211 86 D C 0.050 176.391 176.300 0.067 0.000 0.998 86 D CA 0.250 54.285 54.000 0.058 0.000 0.873 86 D CB -0.004 40.830 40.800 0.056 0.000 0.925 86 D HN 0.243 nan 8.370 nan 0.000 0.524 87 R N 0.804 121.332 120.500 0.047 0.000 3.336 87 R HA -0.165 4.198 4.340 0.038 0.000 0.260 87 R C -0.932 175.384 176.300 0.026 0.000 1.032 87 R CA 0.918 57.044 56.100 0.043 0.000 0.693 87 R CB -2.177 28.154 30.300 0.053 0.000 1.134 87 R HN 0.328 nan 8.270 nan 0.000 0.433 88 T N -1.930 112.620 114.554 -0.007 0.000 2.908 88 T HA 0.665 5.037 4.350 0.038 0.000 0.290 88 T C -0.481 174.189 174.700 -0.049 0.000 1.034 88 T CA -1.122 60.930 62.100 -0.081 0.000 1.010 88 T CB 2.316 71.087 68.868 -0.163 0.000 1.068 88 T HN 0.169 nan 8.240 nan 0.000 0.481 89 L N 1.658 122.843 121.223 -0.063 0.000 2.376 89 L HA 0.679 5.041 4.340 0.038 0.000 0.275 89 L C -0.685 176.156 176.870 -0.048 0.000 0.987 89 L CA -0.081 54.751 54.840 -0.014 0.000 0.828 89 L CB 1.922 44.021 42.059 0.066 0.000 1.249 89 L HN 0.942 nan 8.230 nan 0.000 0.409 90 T N 6.227 120.744 114.554 -0.062 0.000 2.779 90 T HA 0.617 4.989 4.350 0.038 0.000 0.280 90 T C -0.419 174.238 174.700 -0.073 0.000 0.987 90 T CA -0.071 61.981 62.100 -0.079 0.000 0.966 90 T CB 0.898 69.703 68.868 -0.105 0.000 0.933 90 T HN 0.327 nan 8.240 nan 0.000 0.442 91 I N 3.777 124.321 120.570 -0.043 0.000 2.328 91 I HA 0.360 4.553 4.170 0.038 0.000 0.287 91 I C -0.210 175.881 176.117 -0.045 0.000 1.012 91 I CA -0.481 60.796 61.300 -0.038 0.000 1.195 91 I CB 1.234 39.228 38.000 -0.010 0.000 1.350 91 I HN 0.321 nan 8.210 nan 0.000 0.464 92 V N 5.791 125.670 119.914 -0.058 0.000 2.513 92 V HA 0.649 4.792 4.120 0.038 0.000 0.299 92 V C -0.569 175.519 176.094 -0.011 0.000 1.035 92 V CA -0.571 61.704 62.300 -0.040 0.000 0.889 92 V CB 1.864 33.654 31.823 -0.055 0.000 0.988 92 V HN 0.882 nan 8.190 nan 0.000 0.440 93 D N 0.819 121.196 120.400 -0.038 0.000 2.581 93 D HA 0.485 5.147 4.640 0.038 0.000 0.232 93 D C 0.001 176.217 176.300 -0.140 0.000 1.143 93 D CA -0.440 53.513 54.000 -0.077 0.000 0.881 93 D CB 1.954 42.689 40.800 -0.108 0.000 1.500 93 D HN 0.501 nan 8.370 nan 0.000 0.458 94 T N -1.582 112.819 114.554 -0.256 0.000 3.242 94 T HA 0.529 4.902 4.350 0.038 0.000 0.253 94 T C 0.886 175.442 174.700 -0.240 0.000 0.946 94 T CA -0.476 61.462 62.100 -0.270 0.000 0.944 94 T CB -0.262 68.354 68.868 -0.420 0.000 1.122 94 T HN 0.543 nan 8.240 nan 0.000 0.546 95 G N 0.895 109.567 108.800 -0.213 0.000 2.485 95 G HA2 0.443 4.426 3.960 0.038 0.000 0.260 95 G HA3 0.443 4.426 3.960 0.038 0.000 0.260 95 G C 0.822 175.624 174.900 -0.163 0.000 1.459 95 G CA -0.746 44.231 45.100 -0.205 0.000 1.060 95 G HN 0.409 nan 8.290 nan 0.000 0.546 96 I N -0.152 120.334 120.570 -0.140 0.000 2.614 96 I HA 0.152 4.345 4.170 0.038 0.000 0.258 96 I C 1.429 177.459 176.117 -0.145 0.000 1.189 96 I CA 1.581 62.787 61.300 -0.156 0.000 1.462 96 I CB -0.475 37.469 38.000 -0.094 0.000 1.092 96 I HN 0.953 nan 8.210 nan 0.000 0.442 97 G N 0.681 109.446 108.800 -0.058 0.000 2.828 97 G HA2 -0.256 3.727 3.960 0.038 0.000 0.463 97 G HA3 -0.256 3.727 3.960 0.038 0.000 0.463 97 G C -0.500 174.471 174.900 0.119 0.000 1.394 97 G CA -0.251 44.856 45.100 0.012 0.000 0.862 97 G HN 0.209 nan 8.290 nan 0.000 0.540 98 M N 0.997 120.650 119.600 0.088 0.000 2.395 98 M HA 0.507 5.010 4.480 0.038 0.000 0.307 98 M C 0.829 177.143 176.300 0.022 0.000 1.091 98 M CA -0.381 54.927 55.300 0.013 0.000 0.919 98 M CB 2.519 35.049 32.600 -0.116 0.000 1.662 98 M HN 1.063 nan 8.290 nan 0.000 0.440 99 T N -1.823 112.657 114.554 -0.123 0.000 2.788 99 T HA 0.288 4.661 4.350 0.038 0.000 0.280 99 T C 0.926 175.506 174.700 -0.201 0.000 0.984 99 T CA -0.637 61.388 62.100 -0.125 0.000 0.972 99 T CB 1.262 69.974 68.868 -0.261 0.000 1.039 99 T HN 0.806 nan 8.240 nan 0.000 0.530 100 K N 0.076 120.278 120.400 -0.330 0.000 2.097 100 K HA -0.072 4.270 4.320 0.038 0.000 0.206 100 K C 2.449 178.853 176.600 -0.328 0.000 1.049 100 K CA 1.180 57.095 56.287 -0.621 0.000 0.933 100 K CB -0.829 31.251 32.500 -0.700 0.000 0.717 100 K HN 0.717 nan 8.250 nan 0.000 0.442 101 A N 1.596 124.287 122.820 -0.215 0.000 1.902 101 A HA -0.201 4.141 4.320 0.038 0.000 0.217 101 A C 1.661 179.150 177.584 -0.159 0.000 1.181 101 A CA 1.955 53.899 52.037 -0.155 0.000 0.623 101 A CB -0.529 18.404 19.000 -0.111 0.000 0.818 101 A HN 0.362 nan 8.150 nan 0.000 0.443 102 D N 0.210 120.503 120.400 -0.180 0.000 2.092 102 D HA -0.150 4.513 4.640 0.038 0.000 0.193 102 D C 2.011 178.179 176.300 -0.219 0.000 0.994 102 D CA 1.388 55.278 54.000 -0.183 0.000 0.828 102 D CB -0.449 40.237 40.800 -0.191 0.000 0.963 102 D HN 0.456 nan 8.370 nan 0.000 0.450 103 L N 0.810 121.884 121.223 -0.249 0.000 2.012 103 L HA -0.154 4.208 4.340 0.038 0.000 0.210 103 L C 2.641 179.386 176.870 -0.208 0.000 1.073 103 L CA 1.114 55.800 54.840 -0.257 0.000 0.748 103 L CB -0.578 41.388 42.059 -0.155 0.000 0.891 103 L HN 0.136 nan 8.230 nan 0.000 0.431 104 I N -4.251 116.186 120.570 -0.223 0.000 2.876 104 I HA -0.011 4.182 4.170 0.038 0.000 0.264 104 I C 1.736 177.804 176.117 -0.081 0.000 1.204 104 I CA 1.123 62.269 61.300 -0.257 0.000 1.485 104 I CB -0.062 37.557 38.000 -0.635 0.000 1.103 104 I HN 0.251 nan 8.210 nan 0.000 0.446 105 N N 0.600 119.252 118.700 -0.079 0.000 2.765 105 N HA 0.056 4.819 4.740 0.038 0.000 0.256 105 N C 1.343 176.841 175.510 -0.021 0.000 0.985 105 N CA 0.302 53.342 53.050 -0.017 0.000 0.980 105 N CB -0.254 38.224 38.487 -0.015 0.000 1.701 105 N HN 0.170 nan 8.380 nan 0.000 0.683 106 N N 2.167 120.834 118.700 -0.055 0.000 2.069 106 N HA -0.049 4.714 4.740 0.038 0.000 0.191 106 N C 1.944 177.425 175.510 -0.047 0.000 1.031 106 N CA 0.883 53.903 53.050 -0.050 0.000 0.852 106 N CB -0.497 37.947 38.487 -0.071 0.000 1.018 106 N HN 0.238 nan 8.380 nan 0.000 0.423 107 L N 0.292 121.464 121.223 -0.086 0.000 2.046 107 L HA -0.068 4.295 4.340 0.038 0.000 0.208 107 L C 2.511 179.383 176.870 0.005 0.000 1.077 107 L CA 1.415 56.203 54.840 -0.086 0.000 0.747 107 L CB -0.951 40.985 42.059 -0.204 0.000 0.896 107 L HN 0.229 nan 8.230 nan 0.000 0.432 108 G N -0.866 107.956 108.800 0.038 0.000 2.408 108 G HA2 -0.210 3.773 3.960 0.038 0.000 0.217 108 G HA3 -0.210 3.773 3.960 0.038 0.000 0.217 108 G C 1.584 176.536 174.900 0.087 0.000 1.150 108 G CA 1.154 46.328 45.100 0.123 0.000 0.776 108 G HN 0.258 nan 8.290 nan 0.000 0.542 109 T N 1.448 116.036 114.554 0.056 0.000 2.684 109 T HA -0.096 4.277 4.350 0.038 0.000 0.267 109 T C 2.384 177.106 174.700 0.037 0.000 1.036 109 T CA 1.177 63.303 62.100 0.043 0.000 1.148 109 T CB -0.185 68.700 68.868 0.028 0.000 0.863 109 T HN 0.248 nan 8.240 nan 0.000 0.436 110 I N 1.275 121.862 120.570 0.028 0.000 2.394 110 I HA -0.099 4.093 4.170 0.038 0.000 0.251 110 I C 2.676 178.821 176.117 0.047 0.000 1.136 110 I CA 0.909 62.225 61.300 0.027 0.000 1.425 110 I CB -0.327 37.678 38.000 0.008 0.000 1.079 110 I HN 0.162 nan 8.210 nan 0.000 0.425 111 A N 0.110 122.971 122.820 0.069 0.000 2.168 111 A HA -0.151 4.191 4.320 0.038 0.000 0.215 111 A C 2.244 179.863 177.584 0.057 0.000 1.152 111 A CA 1.023 53.117 52.037 0.094 0.000 0.716 111 A CB -0.390 18.720 19.000 0.182 0.000 0.794 111 A HN 0.288 nan 8.150 nan 0.000 0.465 112 K N 0.567 120.994 120.400 0.045 0.000 2.009 112 K HA -0.159 4.183 4.320 0.038 0.000 0.210 112 K C 2.348 178.970 176.600 0.036 0.000 1.049 112 K CA 1.907 58.212 56.287 0.030 0.000 0.929 112 K CB -0.140 32.379 32.500 0.032 0.000 0.714 112 K HN 0.601 nan 8.250 nan 0.000 0.440 113 S N -0.155 115.573 115.700 0.047 0.000 2.356 113 S HA -0.118 4.374 4.470 0.038 0.000 0.223 113 S C 2.205 176.860 174.600 0.092 0.000 1.032 113 S CA 1.144 59.379 58.200 0.059 0.000 1.005 113 S CB -1.006 62.227 63.200 0.056 0.000 0.867 113 S HN 0.502 nan 8.310 nan 0.000 0.449 114 G N 1.444 110.311 108.800 0.112 0.000 2.422 114 G HA2 -0.159 3.824 3.960 0.038 0.000 0.218 114 G HA3 -0.159 3.824 3.960 0.038 0.000 0.218 114 G C 1.446 176.437 174.900 0.151 0.000 1.146 114 G CA 1.443 46.653 45.100 0.183 0.000 0.769 114 G HN 0.515 nan 8.290 nan 0.000 0.547 115 T N 0.283 114.887 114.554 0.082 0.000 2.674 115 T HA -0.096 4.277 4.350 0.038 0.000 0.265 115 T C 2.240 176.950 174.700 0.018 0.000 1.039 115 T CA 1.611 63.741 62.100 0.050 0.000 1.150 115 T CB -0.165 68.691 68.868 -0.021 0.000 0.864 115 T HN 0.424 nan 8.240 nan 0.000 0.427 116 K N 1.037 121.442 120.400 0.008 0.000 2.032 116 K HA -0.090 4.253 4.320 0.038 0.000 0.209 116 K C 2.486 179.066 176.600 -0.032 0.000 1.048 116 K CA 1.404 57.682 56.287 -0.016 0.000 0.927 116 K CB -0.394 32.108 32.500 0.004 0.000 0.712 116 K HN 0.258 nan 8.250 nan 0.000 0.441 117 A N 0.779 123.614 122.820 0.025 0.000 1.883 117 A HA -0.185 4.157 4.320 0.038 0.000 0.217 117 A C 2.047 179.486 177.584 -0.243 0.000 1.186 117 A CA 1.567 53.633 52.037 0.048 0.000 0.624 117 A CB -0.909 18.267 19.000 0.292 0.000 0.822 117 A HN 0.551 nan 8.150 nan 0.000 0.444 118 F N 0.036 119.565 119.950 -0.702 0.000 2.075 118 F HA -0.140 4.407 4.527 0.033 0.000 0.297 118 F C 2.263 177.713 175.800 -0.584 0.000 1.113 118 F CA 2.000 59.274 58.000 -1.210 0.000 1.218 118 F CB -0.567 37.946 39.000 -0.812 0.000 0.984 118 F HN 0.175 nan 8.300 nan 0.000 0.472 119 M N 0.052 119.372 119.600 -0.467 0.000 2.202 119 M HA -0.223 4.279 4.480 0.038 0.000 0.262 119 M C 2.061 178.161 176.300 -0.334 0.000 1.063 119 M CA 1.843 56.872 55.300 -0.452 0.000 1.097 119 M CB -0.366 32.079 32.600 -0.258 0.000 1.382 119 M HN 0.213 nan 8.290 nan 0.000 0.413 120 E N -0.190 119.867 120.200 -0.238 0.000 2.047 120 E HA -0.145 4.228 4.350 0.038 0.000 0.191 120 E C 2.084 178.595 176.600 -0.149 0.000 0.987 120 E CA 1.168 57.480 56.400 -0.146 0.000 0.799 120 E CB -0.171 29.485 29.700 -0.073 0.000 0.752 120 E HN 0.529 nan 8.360 nan 0.000 0.449 121 A N 1.237 123.947 122.820 -0.183 0.000 1.940 121 A HA -0.183 4.160 4.320 0.038 0.000 0.219 121 A C 2.178 179.661 177.584 -0.169 0.000 1.176 121 A CA 1.121 53.093 52.037 -0.108 0.000 0.631 121 A CB -0.665 18.318 19.000 -0.029 0.000 0.814 121 A HN 0.147 nan 8.150 nan 0.000 0.446 122 L N -1.111 119.903 121.223 -0.348 0.000 2.083 122 L HA -0.236 4.126 4.340 0.038 0.000 0.209 122 L C 2.829 179.588 176.870 -0.186 0.000 1.083 122 L CA 1.486 56.129 54.840 -0.329 0.000 0.752 122 L CB -0.469 41.270 42.059 -0.533 0.000 0.899 122 L HN 0.495 nan 8.230 nan 0.000 0.433 123 Q N -0.504 119.197 119.800 -0.166 0.000 2.230 123 Q HA -0.041 4.321 4.340 0.038 0.000 0.202 123 Q C 1.440 177.403 176.000 -0.063 0.000 0.963 123 Q CA 1.054 56.796 55.803 -0.102 0.000 0.866 123 Q CB 0.033 28.715 28.738 -0.093 0.000 0.931 123 Q HN 0.484 nan 8.270 nan 0.000 0.452 124 A N -0.437 122.348 122.820 -0.058 0.000 2.797 124 A HA 0.478 4.821 4.320 0.038 0.000 0.287 124 A C 1.052 178.632 177.584 -0.007 0.000 1.369 124 A CA 0.484 52.507 52.037 -0.023 0.000 0.968 124 A CB -0.389 18.605 19.000 -0.010 0.000 1.069 124 A HN 0.394 nan 8.150 nan 0.000 0.571 125 G N -0.978 107.814 108.800 -0.014 0.000 2.268 125 G HA2 0.011 3.994 3.960 0.038 0.000 0.240 125 G HA3 0.011 3.994 3.960 0.038 0.000 0.240 125 G C 0.800 175.713 174.900 0.022 0.000 1.010 125 G CA 0.196 45.301 45.100 0.009 0.000 0.618 125 G HN 1.766 nan 8.290 nan 0.000 0.516 126 A N 0.847 123.679 122.820 0.019 0.000 2.475 126 A HA 0.494 4.837 4.320 0.038 0.000 0.239 126 A C 0.579 178.183 177.584 0.033 0.000 1.087 126 A CA 1.122 53.195 52.037 0.060 0.000 0.779 126 A CB 0.115 19.180 19.000 0.108 0.000 1.036 126 A HN 1.143 nan 8.150 nan 0.000 0.506 127 D N -0.874 119.582 120.400 0.094 0.000 2.493 127 D HA 0.337 5.000 4.640 0.038 0.000 0.239 127 D C 0.763 177.108 176.300 0.075 0.000 1.049 127 D CA -0.635 53.407 54.000 0.069 0.000 1.008 127 D CB 0.836 41.731 40.800 0.159 0.000 1.398 127 D HN 0.293 nan 8.370 nan 0.000 0.513 128 I N 0.621 121.095 120.570 -0.160 0.000 2.315 128 I HA -0.322 3.871 4.170 0.038 0.000 0.251 128 I C 2.367 178.454 176.117 -0.051 0.000 1.125 128 I CA 1.852 63.030 61.300 -0.202 0.000 1.392 128 I CB -0.384 37.142 38.000 -0.790 0.000 1.065 128 I HN 0.468 nan 8.210 nan 0.000 0.424 129 S N 0.687 116.401 115.700 0.023 0.000 2.465 129 S HA -0.139 4.354 4.470 0.038 0.000 0.241 129 S C 1.715 176.361 174.600 0.077 0.000 1.000 129 S CA 0.954 59.210 58.200 0.093 0.000 0.964 129 S CB -0.506 62.797 63.200 0.172 0.000 0.763 129 S HN 0.491 nan 8.310 nan 0.000 0.512 130 M N 0.494 120.193 119.600 0.165 0.000 2.561 130 M HA 0.339 4.842 4.480 0.038 0.000 0.238 130 M C 1.810 178.221 176.300 0.184 0.000 1.131 130 M CA 0.142 55.572 55.300 0.216 0.000 1.046 130 M CB -0.486 32.333 32.600 0.365 0.000 1.532 130 M HN 0.303 nan 8.290 nan 0.000 0.497 131 I N 1.105 121.611 120.570 -0.107 0.000 2.236 131 I HA -0.259 3.934 4.170 0.038 0.000 0.249 131 I C 2.181 178.151 176.117 -0.245 0.000 1.102 131 I CA 1.821 62.740 61.300 -0.635 0.000 1.365 131 I CB -0.134 37.475 38.000 -0.652 0.000 1.051 131 I HN 0.357 nan 8.210 nan 0.000 0.420 132 G N -0.492 108.234 108.800 -0.124 0.000 2.443 132 G HA2 -0.227 3.756 3.960 0.038 0.000 0.219 132 G HA3 -0.227 3.756 3.960 0.038 0.000 0.219 132 G C 1.424 176.270 174.900 -0.090 0.000 1.131 132 G CA 0.391 45.438 45.100 -0.088 0.000 0.775 132 G HN 0.544 nan 8.290 nan 0.000 0.547 133 Q N -0.711 119.017 119.800 -0.121 0.000 2.439 133 Q HA 0.008 4.371 4.340 0.038 0.000 0.211 133 Q C 1.040 176.733 176.000 -0.513 0.000 0.978 133 Q CA 0.588 56.204 55.803 -0.312 0.000 0.897 133 Q CB -0.096 28.396 28.738 -0.409 0.000 0.956 133 Q HN 0.662 nan 8.270 nan 0.000 0.483 134 F N -1.075 118.814 119.950 -0.101 0.000 2.653 134 F HA 0.314 4.863 4.527 0.036 0.000 0.304 134 F C 1.342 177.103 175.800 -0.064 0.000 1.092 134 F CA 0.150 58.111 58.000 -0.066 0.000 1.279 134 F CB 0.888 39.858 39.000 -0.050 0.000 1.044 134 F HN 0.041 nan 8.300 nan 0.000 0.564 135 G N 1.091 109.912 108.800 0.034 0.000 2.160 135 G HA2 -0.279 3.703 3.960 0.038 0.000 0.251 135 G HA3 -0.279 3.703 3.960 0.038 0.000 0.251 135 G C 0.494 175.428 174.900 0.056 0.000 1.008 135 G CA 0.573 45.688 45.100 0.024 0.000 0.724 135 G HN 0.644 nan 8.290 nan 0.000 0.514 136 V N -2.939 117.007 119.914 0.053 0.000 2.988 136 V HA 0.706 4.849 4.120 0.038 0.000 0.356 136 V C 1.769 177.930 176.094 0.111 0.000 1.380 136 V CA 0.952 63.344 62.300 0.153 0.000 1.184 136 V CB 0.129 32.050 31.823 0.162 0.000 1.204 136 V HN 0.766 nan 8.190 nan 0.000 0.530 137 G N 0.553 109.357 108.800 0.007 0.000 2.470 137 G HA2 -0.246 3.736 3.960 0.038 0.000 0.220 137 G HA3 -0.246 3.736 3.960 0.038 0.000 0.220 137 G C 1.097 175.979 174.900 -0.030 0.000 1.121 137 G CA 1.109 46.186 45.100 -0.038 0.000 0.766 137 G HN 0.633 nan 8.290 nan 0.000 0.553 138 F N 1.164 121.006 119.950 -0.181 0.000 2.120 138 F HA -0.152 4.397 4.527 0.037 0.000 0.300 138 F C 2.211 177.847 175.800 -0.272 0.000 1.095 138 F CA 1.161 58.975 58.000 -0.310 0.000 1.249 138 F CB -0.237 38.439 39.000 -0.540 0.000 0.995 138 F HN 0.237 nan 8.300 nan 0.000 0.480 139 Y N 0.525 120.742 120.300 -0.138 0.000 2.497 139 Y HA -0.126 4.446 4.550 0.036 0.000 0.292 139 Y C 2.827 178.679 175.900 -0.080 0.000 1.137 139 Y CA 0.946 58.971 58.100 -0.126 0.000 1.285 139 Y CB -1.291 37.166 38.460 -0.004 0.000 0.991 139 Y HN 0.238 nan 8.280 nan 0.000 0.556 140 S N -0.114 115.577 115.700 -0.016 0.000 2.500 140 S HA -0.174 4.318 4.470 0.038 0.000 0.239 140 S C 2.198 176.757 174.600 -0.068 0.000 0.989 140 S CA 0.570 58.765 58.200 -0.008 0.000 0.951 140 S CB -0.585 62.607 63.200 -0.014 0.000 0.759 140 S HN 0.396 nan 8.310 nan 0.000 0.523 141 A N 0.817 123.487 122.820 -0.250 0.000 1.986 141 A HA -0.058 4.285 4.320 0.038 0.000 0.220 141 A C 1.734 179.012 177.584 -0.510 0.000 1.171 141 A CA 1.333 53.115 52.037 -0.425 0.000 0.640 141 A CB -1.125 17.451 19.000 -0.708 0.000 0.811 141 A HN 0.684 nan 8.150 nan 0.000 0.451 142 Y N -0.171 120.019 120.300 -0.183 0.000 2.632 142 Y HA 0.078 4.650 4.550 0.037 0.000 0.301 142 Y C 1.829 177.676 175.900 -0.090 0.000 1.172 142 Y CA 0.387 58.425 58.100 -0.104 0.000 1.328 142 Y CB -0.387 38.050 38.460 -0.039 0.000 1.016 142 Y HN 0.221 nan 8.280 nan 0.000 0.529 143 L N -0.783 120.415 121.223 -0.041 0.000 2.141 143 L HA -0.147 4.216 4.340 0.038 0.000 0.209 143 L C 2.041 178.844 176.870 -0.111 0.000 1.094 143 L CA 1.318 56.143 54.840 -0.026 0.000 0.763 143 L CB -0.332 41.736 42.059 0.014 0.000 0.908 143 L HN 0.299 nan 8.230 nan 0.000 0.437 144 V N -4.861 114.871 119.914 -0.304 0.000 3.572 144 V HA 0.454 4.596 4.120 0.038 0.000 0.260 144 V C 0.818 176.750 176.094 -0.270 0.000 1.324 144 V CA 0.052 62.141 62.300 -0.352 0.000 1.068 144 V CB 0.039 31.407 31.823 -0.759 0.000 0.837 144 V HN 0.094 nan 8.190 nan 0.000 0.450 145 A N 1.596 124.227 122.820 -0.315 0.000 2.305 145 A HA 0.650 4.993 4.320 0.038 0.000 0.322 145 A C 0.941 178.473 177.584 -0.087 0.000 1.187 145 A CA 0.140 52.035 52.037 -0.235 0.000 0.825 145 A CB 0.954 19.730 19.000 -0.373 0.000 1.164 145 A HN 0.588 nan 8.150 nan 0.000 0.498 146 E N 1.465 121.676 120.200 0.018 0.000 2.318 146 E HA 0.089 4.462 4.350 0.038 0.000 0.193 146 E C 0.411 177.108 176.600 0.163 0.000 0.998 146 E CA 0.591 57.051 56.400 0.100 0.000 0.859 146 E CB 0.217 29.963 29.700 0.076 0.000 0.812 146 E HN 0.486 nan 8.360 nan 0.000 0.492 147 K N 0.508 120.991 120.400 0.139 0.000 2.542 147 K HA 0.409 4.752 4.320 0.038 0.000 0.259 147 K C -1.989 174.755 176.600 0.239 0.000 0.932 147 K CA -0.726 55.685 56.287 0.207 0.000 0.820 147 K CB 2.733 35.279 32.500 0.077 0.000 1.345 147 K HN -0.038 nan 8.250 nan 0.000 0.432 148 V N 2.384 122.479 119.914 0.301 0.000 2.531 148 V HA 0.434 4.577 4.120 0.038 0.000 0.301 148 V C -0.818 175.573 176.094 0.496 0.000 1.034 148 V CA -0.678 61.804 62.300 0.303 0.000 0.865 148 V CB 1.938 33.869 31.823 0.179 0.000 0.995 148 V HN 0.858 nan 8.190 nan 0.000 0.424 149 T N 4.165 118.967 114.554 0.413 0.000 2.797 149 T HA 0.630 5.003 4.350 0.038 0.000 0.279 149 T C -0.483 174.421 174.700 0.341 0.000 0.991 149 T CA -0.441 61.904 62.100 0.409 0.000 0.979 149 T CB 1.680 70.769 68.868 0.368 0.000 0.943 149 T HN 0.351 nan 8.240 nan 0.000 0.444 150 V N 5.092 125.252 119.914 0.411 0.000 2.409 150 V HA 0.462 4.605 4.120 0.038 0.000 0.291 150 V C -0.546 175.667 176.094 0.198 0.000 1.020 150 V CA -0.928 61.512 62.300 0.233 0.000 0.848 150 V CB 1.365 33.234 31.823 0.077 0.000 0.990 150 V HN 0.731 nan 8.190 nan 0.000 0.430 151 I N 3.837 124.479 120.570 0.120 0.000 2.377 151 I HA 0.639 4.832 4.170 0.038 0.000 0.293 151 I C 0.162 176.318 176.117 0.065 0.000 0.987 151 I CA 0.030 61.393 61.300 0.106 0.000 1.185 151 I CB 1.520 39.566 38.000 0.076 0.000 1.341 151 I HN 0.656 nan 8.210 nan 0.000 0.455 152 T N 5.247 119.851 114.554 0.082 0.000 2.923 152 T HA 0.586 4.959 4.350 0.038 0.000 0.311 152 T C -1.251 173.497 174.700 0.080 0.000 1.183 152 T CA -0.634 61.500 62.100 0.057 0.000 1.020 152 T CB 1.844 70.731 68.868 0.032 0.000 1.165 152 T HN 0.590 nan 8.240 nan 0.000 0.482 153 K N 2.536 122.968 120.400 0.054 0.000 2.565 153 K HA 0.452 4.794 4.320 0.038 0.000 0.249 153 K C -1.609 175.036 176.600 0.075 0.000 0.958 153 K CA -0.733 55.589 56.287 0.059 0.000 0.806 153 K CB 0.855 33.361 32.500 0.009 0.000 1.194 153 K HN 0.696 nan 8.250 nan 0.000 0.434 154 H N 3.590 122.673 119.070 0.021 0.000 2.499 154 H HA 0.353 4.931 4.556 0.037 0.000 0.340 154 H C 0.130 175.462 175.328 0.006 0.000 1.148 154 H CA -0.327 55.726 56.048 0.007 0.000 1.215 154 H CB 1.635 31.409 29.762 0.019 0.000 1.529 154 H HN 0.688 nan 8.280 nan 0.000 0.510 155 N N 2.050 120.656 118.700 -0.157 0.000 2.137 155 N HA -0.156 4.607 4.740 0.038 0.000 0.190 155 N C 0.314 175.908 175.510 0.140 0.000 1.017 155 N CA 1.262 54.297 53.050 -0.024 0.000 0.859 155 N CB 0.091 38.510 38.487 -0.114 0.000 1.002 155 N HN 0.609 nan 8.380 nan 0.000 0.428 156 D N -0.120 120.508 120.400 0.380 0.000 2.325 156 D HA 0.084 4.746 4.640 0.038 0.000 0.225 156 D C -0.086 176.301 176.300 0.144 0.000 1.096 156 D CA 0.402 54.531 54.000 0.215 0.000 0.844 156 D CB 0.310 41.216 40.800 0.177 0.000 0.925 156 D HN 0.188 nan 8.370 nan 0.000 0.513 157 D N -0.557 119.943 120.400 0.167 0.000 2.664 157 D HA 0.158 4.820 4.640 0.038 0.000 0.292 157 D C -0.361 175.988 176.300 0.083 0.000 1.214 157 D CA -0.433 53.654 54.000 0.146 0.000 0.932 157 D CB 1.712 42.639 40.800 0.212 0.000 1.420 157 D HN -0.347 nan 8.370 nan 0.000 0.471 158 E N 0.262 120.465 120.200 0.004 0.000 2.351 158 E HA 0.149 4.521 4.350 0.038 0.000 0.255 158 E C -0.363 176.014 176.600 -0.373 0.000 1.188 158 E CA -0.276 55.989 56.400 -0.225 0.000 0.940 158 E CB 0.524 29.995 29.700 -0.380 0.000 1.094 158 E HN 0.327 nan 8.360 nan 0.000 0.474 159 Q N 0.709 120.299 119.800 -0.350 0.000 2.267 159 Q HA 0.221 4.584 4.340 0.038 0.000 0.255 159 Q C -1.417 174.321 176.000 -0.437 0.000 0.923 159 Q CA -0.087 55.571 55.803 -0.242 0.000 0.925 159 Q CB 0.398 29.068 28.738 -0.113 0.000 1.195 159 Q HN 0.324 nan 8.270 nan 0.000 0.417 160 Y N 0.808 121.143 120.300 0.058 0.000 2.570 160 Y HA 0.708 5.280 4.550 0.038 0.000 0.345 160 Y C -0.435 175.528 175.900 0.105 0.000 1.014 160 Y CA -0.986 57.163 58.100 0.082 0.000 1.063 160 Y CB 2.290 40.803 38.460 0.088 0.000 1.272 160 Y HN 0.673 nan 8.280 nan 0.000 0.477 161 A N 1.515 124.525 122.820 0.316 0.000 2.319 161 A HA 0.543 4.886 4.320 0.038 0.000 0.310 161 A C -1.917 175.876 177.584 0.348 0.000 1.152 161 A CA -0.544 51.658 52.037 0.275 0.000 0.783 161 A CB 0.329 19.445 19.000 0.194 0.000 1.184 161 A HN 0.833 nan 8.150 nan 0.000 0.474 162 W N 2.187 123.574 121.300 0.145 0.000 2.551 162 W HA 0.686 5.369 4.660 0.039 0.000 0.330 162 W C -0.316 176.315 176.519 0.186 0.000 1.063 162 W CA -0.220 57.215 57.345 0.149 0.000 1.222 162 W CB 1.042 30.528 29.460 0.042 0.000 1.349 162 W HN 0.758 nan 8.180 nan 0.000 0.536 163 E N 3.548 123.645 120.200 -0.172 0.000 2.352 163 E HA 0.478 4.851 4.350 0.038 0.000 0.280 163 E C -1.837 174.457 176.600 -0.510 0.000 0.930 163 E CA -0.653 55.666 56.400 -0.136 0.000 0.765 163 E CB 2.167 31.890 29.700 0.038 0.000 1.219 163 E HN 0.267 nan 8.360 nan 0.000 0.434 164 S N 1.440 117.018 115.700 -0.204 0.000 2.543 164 S HA 0.328 4.820 4.470 0.038 0.000 0.273 164 S C -1.017 173.753 174.600 0.284 0.000 1.152 164 S CA -0.528 57.668 58.200 -0.007 0.000 0.910 164 S CB 1.621 64.856 63.200 0.058 0.000 1.105 164 S HN 0.330 nan 8.310 nan 0.000 0.465 165 S N 2.919 118.743 115.700 0.207 0.000 2.561 165 S HA 0.640 5.133 4.470 0.038 0.000 0.245 165 S C 0.768 175.478 174.600 0.184 0.000 1.001 165 S CA 0.239 58.583 58.200 0.240 0.000 1.002 165 S CB -0.301 62.975 63.200 0.126 0.000 0.805 165 S HN 1.585 nan 8.310 nan 0.000 0.458 166 A N 1.045 123.951 122.820 0.143 0.000 5.823 166 A HA 0.142 4.485 4.320 0.038 0.000 0.273 166 A C 1.350 179.001 177.584 0.111 0.000 2.094 166 A CA 0.470 52.511 52.037 0.007 0.000 0.713 166 A CB -1.760 17.126 19.000 -0.190 0.000 1.132 166 A HN 1.786 nan 8.150 nan 0.000 0.363 167 G N -2.303 106.531 108.800 0.056 0.000 2.162 167 G HA2 0.365 4.348 3.960 0.038 0.000 0.260 167 G HA3 0.365 4.348 3.960 0.038 0.000 0.260 167 G C 1.353 176.321 174.900 0.113 0.000 0.976 167 G CA 1.001 46.143 45.100 0.069 0.000 0.655 167 G HN 3.210 nan 8.290 nan 0.000 0.533 168 G N -1.971 106.963 108.800 0.223 0.000 2.175 168 G HA2 0.206 4.189 3.960 0.038 0.000 0.244 168 G HA3 0.206 4.189 3.960 0.038 0.000 0.244 168 G C 0.541 175.645 174.900 0.341 0.000 0.982 168 G CA 1.385 46.675 45.100 0.317 0.000 0.641 168 G HN 2.573 nan 8.290 nan 0.000 0.527 169 S N -0.559 115.282 115.700 0.236 0.000 2.595 169 S HA 0.935 5.428 4.470 0.038 0.000 0.281 169 S C -0.657 173.842 174.600 -0.169 0.000 1.117 169 S CA -0.247 57.901 58.200 -0.087 0.000 0.873 169 S CB 2.676 65.808 63.200 -0.115 0.000 1.108 169 S HN 1.721 nan 8.310 nan 0.000 0.477 170 F N -1.086 118.578 119.950 -0.477 0.000 2.643 170 F HA 0.874 5.425 4.527 0.039 0.000 0.314 170 F C -0.506 175.101 175.800 -0.322 0.000 1.096 170 F CA -0.692 56.960 58.000 -0.580 0.000 0.953 170 F CB 1.263 39.640 39.000 -1.038 0.000 1.345 170 F HN 0.807 nan 8.300 nan 0.000 0.468 171 T N -0.452 113.997 114.554 -0.177 0.000 2.932 171 T HA 0.854 5.227 4.350 0.038 0.000 0.289 171 T C -1.313 173.455 174.700 0.114 0.000 1.039 171 T CA -0.836 61.246 62.100 -0.030 0.000 1.024 171 T CB 1.751 70.593 68.868 -0.043 0.000 1.090 171 T HN 0.784 nan 8.240 nan 0.000 0.496 172 V N 2.092 122.160 119.914 0.256 0.000 2.733 172 V HA 0.771 4.914 4.120 0.038 0.000 0.306 172 V C -0.435 175.816 176.094 0.261 0.000 1.084 172 V CA -1.055 61.419 62.300 0.290 0.000 0.905 172 V CB 1.938 33.932 31.823 0.286 0.000 1.010 172 V HN 1.209 nan 8.190 nan 0.000 0.424 173 R N 0.971 121.633 120.500 0.270 0.000 2.707 173 R HA 0.711 5.074 4.340 0.038 0.000 0.272 173 R C -0.540 175.936 176.300 0.295 0.000 1.011 173 R CA -0.668 55.572 56.100 0.235 0.000 0.893 173 R CB 1.794 32.179 30.300 0.143 0.000 1.233 173 R HN 0.648 nan 8.270 nan 0.000 0.464 174 T N -0.931 113.747 114.554 0.207 0.000 2.870 174 T HA 0.076 4.448 4.350 0.038 0.000 0.300 174 T C -0.149 174.557 174.700 0.010 0.000 0.989 174 T CA -0.457 61.659 62.100 0.026 0.000 1.139 174 T CB 0.894 69.738 68.868 -0.040 0.000 0.920 174 T HN 0.587 nan 8.240 nan 0.000 0.537 175 D N 2.147 122.523 120.400 -0.040 0.000 2.249 175 D HA 0.272 4.935 4.640 0.038 0.000 0.246 175 D C 1.387 177.675 176.300 -0.021 0.000 1.114 175 D CA -0.390 53.611 54.000 0.001 0.000 0.854 175 D CB 1.252 42.065 40.800 0.021 0.000 1.132 175 D HN 0.699 nan 8.370 nan 0.000 0.461 176 T N 0.361 114.916 114.554 0.001 0.000 3.065 176 T HA 0.270 4.642 4.350 0.038 0.000 0.252 176 T C 1.271 175.974 174.700 0.004 0.000 1.099 176 T CA -0.115 61.984 62.100 -0.002 0.000 1.063 176 T CB -0.000 68.871 68.868 0.005 0.000 0.948 176 T HN 0.307 nan 8.240 nan 0.000 0.506 177 G N 2.227 111.035 108.800 0.013 0.000 2.590 177 G HA2 0.315 4.297 3.960 0.038 0.000 0.276 177 G HA3 0.315 4.297 3.960 0.038 0.000 0.276 177 G C -0.271 174.636 174.900 0.012 0.000 1.337 177 G CA -0.725 44.386 45.100 0.018 0.000 1.030 177 G HN 0.733 nan 8.290 nan 0.000 0.534 178 E N 0.703 120.913 120.200 0.017 0.000 2.585 178 E HA 0.151 4.524 4.350 0.038 0.000 0.252 178 E C -2.219 174.387 176.600 0.010 0.000 0.981 178 E CA -0.992 55.417 56.400 0.015 0.000 0.943 178 E CB 0.070 29.782 29.700 0.021 0.000 0.923 178 E HN 0.168 nan 8.360 nan 0.000 0.486 179 P HA -0.078 nan 4.420 nan 0.000 0.271 179 P C 0.053 177.354 177.300 0.003 0.000 1.218 179 P CA -0.002 63.096 63.100 -0.003 0.000 0.780 179 P CB 0.735 32.432 31.700 -0.006 0.000 0.901 180 M N -0.101 119.498 119.600 -0.001 0.000 2.371 180 M HA 0.297 4.799 4.480 0.038 0.000 0.246 180 M C 1.172 177.467 176.300 -0.009 0.000 1.103 180 M CA 0.653 55.953 55.300 0.000 0.000 1.010 180 M CB -0.056 32.544 32.600 0.000 0.000 1.457 180 M HN 0.474 nan 8.290 nan 0.000 0.486 181 G N 2.171 110.962 108.800 -0.014 0.000 4.526 181 G HA2 -0.296 3.686 3.960 0.038 0.000 0.217 181 G HA3 -0.296 3.686 3.960 0.038 0.000 0.217 181 G C 0.256 175.134 174.900 -0.037 0.000 1.428 181 G CA 0.409 45.495 45.100 -0.022 0.000 0.928 181 G HN 0.644 nan 8.290 nan 0.000 0.639 182 R N -0.119 120.352 120.500 -0.049 0.000 2.725 182 R HA 0.546 4.909 4.340 0.038 0.000 0.254 182 R C -0.011 176.240 176.300 -0.080 0.000 1.076 182 R CA 0.685 56.743 56.100 -0.070 0.000 0.940 182 R CB 0.773 31.012 30.300 -0.100 0.000 1.260 182 R HN 2.342 nan 8.270 nan 0.000 0.466 183 G N 0.824 109.579 108.800 -0.075 0.000 2.298 183 G HA2 0.042 4.025 3.960 0.038 0.000 0.309 183 G HA3 0.042 4.025 3.960 0.038 0.000 0.309 183 G C -1.516 173.352 174.900 -0.053 0.000 1.279 183 G CA -0.388 44.662 45.100 -0.083 0.000 1.042 183 G HN 0.590 nan 8.290 nan 0.000 0.480 184 T N 0.726 115.244 114.554 -0.060 0.000 2.933 184 T HA 0.648 5.021 4.350 0.038 0.000 0.305 184 T C -0.831 173.846 174.700 -0.037 0.000 1.092 184 T CA -0.692 61.380 62.100 -0.048 0.000 1.008 184 T CB 1.941 70.763 68.868 -0.078 0.000 1.102 184 T HN 0.607 nan 8.240 nan 0.000 0.469 185 K N 1.954 122.344 120.400 -0.016 0.000 2.413 185 K HA 0.634 4.976 4.320 0.038 0.000 0.257 185 K C -1.136 175.469 176.600 0.008 0.000 0.946 185 K CA -0.766 55.514 56.287 -0.011 0.000 0.823 185 K CB 2.251 34.749 32.500 -0.004 0.000 1.109 185 K HN 0.280 nan 8.250 nan 0.000 0.427 186 V N 5.517 125.434 119.914 0.006 0.000 2.333 186 V HA 0.332 4.475 4.120 0.038 0.000 0.274 186 V C -0.084 176.009 176.094 -0.001 0.000 1.028 186 V CA -0.649 61.675 62.300 0.039 0.000 0.851 186 V CB 0.675 32.538 31.823 0.067 0.000 1.000 186 V HN 0.635 nan 8.190 nan 0.000 0.456 187 I N 6.407 126.975 120.570 -0.003 0.000 2.307 187 I HA 0.364 4.557 4.170 0.038 0.000 0.289 187 I C -0.346 175.657 176.117 -0.192 0.000 1.021 187 I CA -0.260 60.968 61.300 -0.120 0.000 1.224 187 I CB 1.093 39.010 38.000 -0.138 0.000 1.376 187 I HN 0.362 nan 8.210 nan 0.000 0.470 188 L N 6.321 127.413 121.223 -0.217 0.000 2.255 188 L HA 0.338 4.701 4.340 0.038 0.000 0.289 188 L C 0.002 176.723 176.870 -0.250 0.000 1.046 188 L CA -0.556 54.153 54.840 -0.218 0.000 0.816 188 L CB 0.184 42.112 42.059 -0.219 0.000 1.197 188 L HN 0.511 nan 8.230 nan 0.000 0.427 189 H N 5.501 124.537 119.070 -0.058 0.000 2.911 189 H HA 0.270 4.848 4.556 0.038 0.000 0.273 189 H C -0.016 175.281 175.328 -0.051 0.000 1.157 189 H CA -0.381 55.651 56.048 -0.027 0.000 1.402 189 H CB 0.659 30.424 29.762 0.004 0.000 1.463 189 H HN 0.441 nan 8.280 nan 0.000 0.475 190 L N 2.863 124.100 121.223 0.023 0.000 2.461 190 L HA 0.066 4.428 4.340 0.038 0.000 0.272 190 L C 1.007 177.889 176.870 0.021 0.000 1.197 190 L CA 0.009 54.842 54.840 -0.012 0.000 0.836 190 L CB 0.537 42.593 42.059 -0.005 0.000 1.105 190 L HN 0.353 nan 8.230 nan 0.000 0.477 191 K N 1.503 121.906 120.400 0.004 0.000 2.380 191 K HA -0.053 4.290 4.320 0.038 0.000 0.267 191 K C 1.004 177.623 176.600 0.033 0.000 0.990 191 K CA -0.028 56.275 56.287 0.025 0.000 0.946 191 K CB 0.618 33.132 32.500 0.024 0.000 0.937 191 K HN 0.550 nan 8.250 nan 0.000 0.491 192 E N 1.574 121.795 120.200 0.035 0.000 2.130 192 E HA -0.251 4.122 4.350 0.038 0.000 0.196 192 E C 0.729 177.346 176.600 0.030 0.000 0.998 192 E CA 1.864 58.283 56.400 0.032 0.000 0.806 192 E CB 0.146 29.864 29.700 0.030 0.000 0.738 192 E HN 0.624 nan 8.360 nan 0.000 0.459 193 D N -0.702 119.719 120.400 0.035 0.000 2.336 193 D HA -0.064 4.598 4.640 0.038 0.000 0.228 193 D C 0.511 176.834 176.300 0.037 0.000 1.120 193 D CA 0.140 54.160 54.000 0.033 0.000 0.839 193 D CB 0.286 41.109 40.800 0.040 0.000 0.932 193 D HN 0.110 nan 8.370 nan 0.000 0.509 194 Q N 0.144 119.975 119.800 0.051 0.000 2.157 194 Q HA 0.081 4.444 4.340 0.038 0.000 0.229 194 Q C 1.202 177.250 176.000 0.081 0.000 0.827 194 Q CA 0.200 56.065 55.803 0.103 0.000 1.055 194 Q CB 0.620 29.449 28.738 0.152 0.000 1.157 194 Q HN 0.452 nan 8.270 nan 0.000 0.482 195 T N -2.245 112.318 114.554 0.015 0.000 3.098 195 T HA -0.133 4.239 4.350 0.038 0.000 0.266 195 T C 1.461 176.128 174.700 -0.055 0.000 1.145 195 T CA 1.043 63.146 62.100 0.005 0.000 1.092 195 T CB -0.014 68.856 68.868 0.004 0.000 0.908 195 T HN 0.507 nan 8.240 nan 0.000 0.526 196 E N 0.359 120.451 120.200 -0.180 0.000 2.204 196 E HA -0.216 4.157 4.350 0.038 0.000 0.195 196 E C 0.962 177.383 176.600 -0.299 0.000 0.990 196 E CA 0.958 57.189 56.400 -0.282 0.000 0.821 196 E CB -0.754 28.691 29.700 -0.426 0.000 0.750 196 E HN 0.670 nan 8.360 nan 0.000 0.477 197 Y N 0.773 121.111 120.300 0.062 0.000 2.553 197 Y HA 0.146 4.718 4.550 0.036 0.000 0.303 197 Y C 1.612 177.561 175.900 0.081 0.000 1.194 197 Y CA 0.365 58.532 58.100 0.111 0.000 1.305 197 Y CB 0.029 38.601 38.460 0.187 0.000 1.045 197 Y HN 0.051 nan 8.280 nan 0.000 0.514 198 L N -0.663 120.625 121.223 0.108 0.000 2.585 198 L HA 0.109 4.472 4.340 0.038 0.000 0.226 198 L C 0.424 177.325 176.870 0.052 0.000 1.113 198 L CA 0.112 54.998 54.840 0.078 0.000 0.876 198 L CB 0.116 42.205 42.059 0.050 0.000 1.072 198 L HN -0.002 nan 8.230 nan 0.000 0.468 199 E N 0.886 121.103 120.200 0.030 0.000 2.259 199 E HA -0.004 4.368 4.350 0.038 0.000 0.281 199 E C 0.508 177.126 176.600 0.030 0.000 1.027 199 E CA -0.042 56.367 56.400 0.015 0.000 0.838 199 E CB 1.855 31.545 29.700 -0.017 0.000 1.066 199 E HN 0.145 nan 8.360 nan 0.000 0.401 200 E N 4.015 124.233 120.200 0.029 0.000 2.038 200 E HA -0.267 4.105 4.350 0.038 0.000 0.195 200 E C 1.795 178.409 176.600 0.024 0.000 1.000 200 E CA 1.630 58.049 56.400 0.033 0.000 0.803 200 E CB 0.123 29.839 29.700 0.027 0.000 0.750 200 E HN 0.480 nan 8.360 nan 0.000 0.448 201 R N 0.128 120.635 120.500 0.011 0.000 2.120 201 R HA -0.137 4.226 4.340 0.038 0.000 0.234 201 R C 2.359 178.662 176.300 0.006 0.000 1.123 201 R CA 1.451 57.553 56.100 0.004 0.000 0.975 201 R CB -0.440 29.857 30.300 -0.005 0.000 0.866 201 R HN -0.013 nan 8.270 nan 0.000 0.446 202 R N 1.497 122.001 120.500 0.006 0.000 2.066 202 R HA 0.047 4.409 4.340 0.038 0.000 0.232 202 R C 2.153 178.490 176.300 0.062 0.000 1.131 202 R CA 1.520 57.628 56.100 0.014 0.000 0.955 202 R CB -0.526 29.754 30.300 -0.033 0.000 0.851 202 R HN 0.356 nan 8.270 nan 0.000 0.432 203 I N 0.563 121.179 120.570 0.076 0.000 2.226 203 I HA -0.290 3.903 4.170 0.038 0.000 0.245 203 I C 2.187 178.330 176.117 0.044 0.000 1.100 203 I CA 1.563 62.916 61.300 0.088 0.000 1.374 203 I CB -0.258 37.796 38.000 0.091 0.000 1.057 203 I HN 0.163 nan 8.210 nan 0.000 0.413 204 K N 0.446 120.863 120.400 0.027 0.000 2.057 204 K HA -0.256 4.086 4.320 0.038 0.000 0.207 204 K C 2.105 178.698 176.600 -0.011 0.000 1.049 204 K CA 1.704 57.995 56.287 0.005 0.000 0.931 204 K CB -0.235 32.265 32.500 0.000 0.000 0.714 204 K HN 0.352 nan 8.250 nan 0.000 0.440 205 E N 1.150 121.346 120.200 -0.006 0.000 2.058 205 E HA -0.225 4.148 4.350 0.038 0.000 0.194 205 E C 1.941 178.517 176.600 -0.039 0.000 0.997 205 E CA 1.320 57.705 56.400 -0.024 0.000 0.801 205 E CB -0.059 29.634 29.700 -0.011 0.000 0.746 205 E HN 0.261 nan 8.360 nan 0.000 0.450 206 I N 0.344 120.917 120.570 0.005 0.000 2.252 206 I HA -0.227 3.966 4.170 0.038 0.000 0.245 206 I C 2.432 178.544 176.117 -0.008 0.000 1.102 206 I CA 0.551 61.865 61.300 0.024 0.000 1.385 206 I CB -0.107 37.945 38.000 0.086 0.000 1.064 206 I HN 0.052 nan 8.210 nan 0.000 0.414 207 V N 1.044 120.946 119.914 -0.019 0.000 2.295 207 V HA -0.313 3.830 4.120 0.038 0.000 0.246 207 V C 2.547 178.599 176.094 -0.070 0.000 1.049 207 V CA 1.997 64.277 62.300 -0.033 0.000 1.024 207 V CB -0.659 31.149 31.823 -0.024 0.000 0.648 207 V HN 0.415 nan 8.190 nan 0.000 0.447 208 K N 0.387 120.735 120.400 -0.086 0.000 2.063 208 K HA -0.269 4.074 4.320 0.038 0.000 0.208 208 K C 2.301 178.801 176.600 -0.166 0.000 1.048 208 K CA 2.058 58.271 56.287 -0.123 0.000 0.928 208 K CB -0.181 32.259 32.500 -0.099 0.000 0.713 208 K HN 0.416 nan 8.250 nan 0.000 0.442 209 K N -0.714 119.570 120.400 -0.193 0.000 2.025 209 K HA -0.161 4.181 4.320 0.038 0.000 0.207 209 K C 1.706 178.110 176.600 -0.326 0.000 1.049 209 K CA 1.472 57.576 56.287 -0.306 0.000 0.933 209 K CB 0.013 32.238 32.500 -0.457 0.000 0.714 209 K HN 0.337 nan 8.250 nan 0.000 0.438 210 H N -1.317 117.709 119.070 -0.072 0.000 2.681 210 H HA 0.222 4.793 4.556 0.026 0.000 0.268 210 H C 0.622 175.908 175.328 -0.071 0.000 0.967 210 H CA 0.463 56.473 56.048 -0.063 0.000 1.233 210 H CB 1.043 30.761 29.762 -0.073 0.000 1.445 210 H HN 0.071 nan 8.280 nan 0.000 0.494 211 S N 2.293 118.000 115.700 0.012 0.000 2.741 211 S HA -0.001 4.492 4.470 0.038 0.000 0.247 211 S C 1.907 176.447 174.600 -0.101 0.000 1.050 211 S CA -0.382 57.806 58.200 -0.020 0.000 1.025 211 S CB 0.732 63.925 63.200 -0.012 0.000 0.897 211 S HN 0.391 nan 8.310 nan 0.000 0.508 212 Q N 1.118 120.780 119.800 -0.231 0.000 2.112 212 Q HA -0.120 4.243 4.340 0.038 0.000 0.206 212 Q C 0.225 175.908 176.000 -0.528 0.000 0.987 212 Q CA 1.755 57.269 55.803 -0.482 0.000 0.858 212 Q CB -0.706 27.557 28.738 -0.792 0.000 0.905 212 Q HN 0.586 nan 8.270 nan 0.000 0.420 213 F N 1.290 121.239 119.950 -0.002 0.000 2.819 213 F HA 0.362 4.904 4.527 0.025 0.000 0.294 213 F C 0.447 176.238 175.800 -0.014 0.000 1.166 213 F CA -1.152 56.841 58.000 -0.011 0.000 1.374 213 F CB 0.204 39.196 39.000 -0.014 0.000 0.956 213 F HN -0.077 nan 8.300 nan 0.000 0.509 214 I N 0.574 121.202 120.570 0.098 0.000 2.529 214 I HA 0.114 4.306 4.170 0.038 0.000 0.284 214 I C 1.536 177.672 176.117 0.031 0.000 1.082 214 I CA 0.185 61.532 61.300 0.079 0.000 1.406 214 I CB 0.955 39.003 38.000 0.079 0.000 1.405 214 I HN 0.265 nan 8.210 nan 0.000 0.548 215 G N 6.282 115.044 108.800 -0.064 0.000 3.440 215 G HA2 0.114 4.097 3.960 0.038 0.000 0.263 215 G HA3 0.114 4.097 3.960 0.038 0.000 0.263 215 G C -0.264 174.293 174.900 -0.572 0.000 1.236 215 G CA 0.142 45.072 45.100 -0.283 0.000 0.927 215 G HN 0.468 nan 8.290 nan 0.000 0.530 216 Y N -0.168 120.158 120.300 0.044 0.000 2.524 216 Y HA 0.424 4.996 4.550 0.037 0.000 0.347 216 Y C -2.138 173.797 175.900 0.058 0.000 1.005 216 Y CA -2.795 55.336 58.100 0.051 0.000 1.025 216 Y CB 2.243 40.732 38.460 0.047 0.000 1.275 216 Y HN -0.094 nan 8.280 nan 0.000 0.460 217 P HA 0.235 nan 4.420 nan 0.000 0.271 217 P C -0.682 176.705 177.300 0.146 0.000 1.220 217 P CA 0.334 63.513 63.100 0.133 0.000 0.768 217 P CB 0.942 32.710 31.700 0.112 0.000 0.848 218 I N 2.671 123.301 120.570 0.100 0.000 2.339 218 I HA 0.207 4.400 4.170 0.038 0.000 0.290 218 I C 0.364 176.530 176.117 0.081 0.000 0.994 218 I CA -0.227 61.128 61.300 0.092 0.000 1.191 218 I CB 1.393 39.431 38.000 0.063 0.000 1.343 218 I HN 0.170 nan 8.210 nan 0.000 0.458 219 T N 7.207 121.828 114.554 0.111 0.000 2.758 219 T HA 0.338 4.710 4.350 0.038 0.000 0.285 219 T C -0.395 174.441 174.700 0.227 0.000 0.981 219 T CA -0.373 61.814 62.100 0.145 0.000 0.965 219 T CB 1.180 70.147 68.868 0.165 0.000 0.927 219 T HN 0.212 nan 8.240 nan 0.000 0.448 220 L N 5.634 126.959 121.223 0.170 0.000 2.268 220 L HA 0.502 4.864 4.340 0.038 0.000 0.289 220 L C -0.922 176.111 176.870 0.273 0.000 1.064 220 L CA -0.542 54.407 54.840 0.182 0.000 0.824 220 L CB -0.798 41.318 42.059 0.095 0.000 1.202 220 L HN 0.389 nan 8.230 nan 0.000 0.433 221 F N 4.429 124.377 119.950 -0.003 0.000 2.450 221 F HA 0.430 4.980 4.527 0.037 0.000 0.339 221 F C 0.790 176.591 175.800 0.003 0.000 1.146 221 F CA -0.145 57.852 58.000 -0.004 0.000 1.267 221 F CB 0.883 39.882 39.000 -0.002 0.000 1.178 221 F HN 0.429 nan 8.300 nan 0.000 0.585 222 V N -1.162 118.842 119.914 0.151 0.000 3.204 222 V HA 0.727 4.869 4.120 0.038 0.000 0.316 222 V C -0.569 175.577 176.094 0.087 0.000 1.160 222 V CA -0.985 61.371 62.300 0.093 0.000 1.044 222 V CB 1.892 33.739 31.823 0.040 0.000 1.136 222 V HN 0.746 nan 8.190 nan 0.000 0.455 223 E N 0.000 120.236 120.200 0.060 0.000 2.725 223 E HA 0.000 4.373 4.350 0.038 0.000 0.291 223 E CA 0.000 56.431 56.400 0.051 0.000 0.976 223 E CB 0.000 29.730 29.700 0.050 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440