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 1yer_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYETLTD 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 0.000 176.066 176.094 -0.047 0.000 1.182 17 V CA 0.000 62.306 62.300 0.010 0.000 1.235 17 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 18 E N 1.943 122.116 120.200 -0.045 0.000 2.179 18 E HA 0.705 5.055 4.350 0.000 0.000 0.275 18 E C -0.626 175.758 176.600 -0.360 0.000 0.945 18 E CA -0.656 55.596 56.400 -0.248 0.000 0.792 18 E CB 2.366 31.896 29.700 -0.284 0.000 1.125 18 E HN 0.614 nan 8.360 nan 0.000 0.397 19 T N 2.889 117.113 114.554 -0.549 0.000 2.794 19 T HA 0.501 4.851 4.350 0.000 0.000 0.280 19 T C -0.887 173.335 174.700 -0.796 0.000 0.987 19 T CA -0.506 61.292 62.100 -0.504 0.000 0.993 19 T CB 0.253 68.927 68.868 -0.325 0.000 0.939 19 T HN 0.200 nan 8.240 nan 0.000 0.449 20 F N 1.043 120.533 119.950 -0.766 0.000 2.561 20 F HA 0.715 5.242 4.527 0.000 0.000 0.321 20 F C 0.361 175.684 175.800 -0.794 0.000 1.065 20 F CA -1.355 56.141 58.000 -0.840 0.000 0.934 20 F CB 1.390 39.617 39.000 -1.288 0.000 1.215 20 F HN 0.598 nan 8.300 nan 0.000 0.471 21 A N 1.851 124.546 122.820 -0.209 0.000 2.309 21 A HA 0.662 4.983 4.320 0.000 0.000 0.298 21 A C -0.922 176.719 177.584 0.096 0.000 1.165 21 A CA -0.404 51.581 52.037 -0.085 0.000 0.821 21 A CB 0.011 19.010 19.000 -0.001 0.000 1.102 21 A HN 0.520 nan 8.150 nan 0.000 0.500 22 F N 0.968 121.078 119.950 0.268 0.000 2.506 22 F HA 0.139 4.666 4.527 0.000 0.000 0.351 22 F C 1.437 177.340 175.800 0.172 0.000 1.136 22 F CA 0.693 58.882 58.000 0.315 0.000 1.298 22 F CB 0.595 39.733 39.000 0.231 0.000 1.145 22 F HN 0.604 nan 8.300 nan 0.000 0.593 23 Q N 1.376 121.395 119.800 0.366 0.000 2.395 23 Q HA 0.195 4.535 4.340 0.000 0.000 0.271 23 Q C 1.233 177.321 176.000 0.146 0.000 1.026 23 Q CA 0.152 56.072 55.803 0.197 0.000 0.900 23 Q CB 0.745 29.567 28.738 0.140 0.000 1.266 23 Q HN 0.866 nan 8.270 nan 0.000 0.430 24 A N 2.892 125.767 122.820 0.092 0.000 1.915 24 A HA -0.327 3.993 4.320 0.000 0.000 0.220 24 A C 1.741 179.333 177.584 0.014 0.000 1.198 24 A CA 2.281 54.350 52.037 0.053 0.000 0.647 24 A CB -0.485 18.535 19.000 0.033 0.000 0.825 24 A HN 0.857 nan 8.150 nan 0.000 0.456 25 E N -0.512 119.688 120.200 0.000 0.000 2.085 25 E HA -0.157 4.193 4.350 0.000 0.000 0.194 25 E C 1.730 178.271 176.600 -0.098 0.000 0.994 25 E CA 1.382 57.758 56.400 -0.040 0.000 0.801 25 E CB -0.364 29.318 29.700 -0.031 0.000 0.743 25 E HN 0.639 nan 8.360 nan 0.000 0.453 26 I N 0.614 121.118 120.570 -0.110 0.000 2.315 26 I HA -0.181 3.989 4.170 0.000 0.000 0.248 26 I C 2.129 178.035 176.117 -0.352 0.000 1.117 26 I CA 1.126 62.250 61.300 -0.293 0.000 1.404 26 I CB -0.674 37.175 38.000 -0.251 0.000 1.071 26 I HN 0.068 nan 8.210 nan 0.000 0.419 27 A N -0.275 122.448 122.820 -0.162 0.000 1.902 27 A HA -0.292 4.028 4.320 0.000 0.000 0.217 27 A C 2.351 179.852 177.584 -0.139 0.000 1.181 27 A CA 1.947 53.905 52.037 -0.131 0.000 0.623 27 A CB -0.774 18.253 19.000 0.045 0.000 0.818 27 A HN 0.535 nan 8.150 nan 0.000 0.443 28 Q N -0.798 118.940 119.800 -0.104 0.000 2.050 28 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 28 Q C 2.035 177.966 176.000 -0.114 0.000 0.980 28 Q CA 1.833 57.582 55.803 -0.090 0.000 0.840 28 Q CB -0.286 28.409 28.738 -0.072 0.000 0.898 28 Q HN 0.531 nan 8.270 nan 0.000 0.424 29 L N 0.610 121.742 121.223 -0.152 0.000 1.989 29 L HA -0.205 4.135 4.340 0.000 0.000 0.211 29 L C 2.293 179.083 176.870 -0.133 0.000 1.071 29 L CA 1.976 56.737 54.840 -0.133 0.000 0.749 29 L CB -0.489 41.443 42.059 -0.212 0.000 0.890 29 L HN 0.341 nan 8.230 nan 0.000 0.431 30 M N -0.823 118.633 119.600 -0.241 0.000 2.117 30 M HA -0.199 4.281 4.480 0.000 0.000 0.262 30 M C 2.305 178.527 176.300 -0.130 0.000 1.065 30 M CA 2.092 57.253 55.300 -0.232 0.000 1.114 30 M CB -0.553 31.782 32.600 -0.441 0.000 1.361 30 M HN 0.567 nan 8.290 nan 0.000 0.408 31 S N 0.677 116.311 115.700 -0.110 0.000 2.402 31 S HA -0.139 4.331 4.470 0.000 0.000 0.229 31 S C 1.833 176.416 174.600 -0.028 0.000 1.021 31 S CA 1.014 59.182 58.200 -0.054 0.000 0.974 31 S CB -0.932 62.243 63.200 -0.042 0.000 0.800 31 S HN 0.548 nan 8.310 nan 0.000 0.484 32 L N 0.998 122.197 121.223 -0.040 0.000 2.017 32 L HA 0.048 4.388 4.340 0.000 0.000 0.208 32 L C 2.392 179.262 176.870 -0.000 0.000 1.073 32 L CA 1.505 56.327 54.840 -0.031 0.000 0.745 32 L CB -0.344 41.677 42.059 -0.064 0.000 0.894 32 L HN 0.271 nan 8.230 nan 0.000 0.432 33 I N -0.164 120.418 120.570 0.019 0.000 2.286 33 I HA -0.324 3.846 4.170 0.000 0.000 0.248 33 I C 2.312 178.473 176.117 0.073 0.000 1.115 33 I CA 1.494 62.828 61.300 0.056 0.000 1.392 33 I CB -0.176 37.880 38.000 0.094 0.000 1.065 33 I HN 0.290 nan 8.210 nan 0.000 0.418 34 I N 0.553 121.160 120.570 0.061 0.000 2.406 34 I HA -0.195 3.975 4.170 0.000 0.000 0.249 34 I C 1.803 177.965 176.117 0.075 0.000 1.122 34 I CA 1.052 62.398 61.300 0.077 0.000 1.431 34 I CB -0.279 37.759 38.000 0.062 0.000 1.087 34 I HN 0.281 nan 8.210 nan 0.000 0.424 35 N N -0.265 118.470 118.700 0.058 0.000 2.388 35 N HA 0.027 4.767 4.740 0.000 0.000 0.176 35 N C 0.493 176.059 175.510 0.094 0.000 1.062 35 N CA 0.394 53.485 53.050 0.068 0.000 0.895 35 N CB -0.046 38.468 38.487 0.044 0.000 1.018 35 N HN 0.138 nan 8.380 nan 0.000 0.456 36 T N 1.805 116.409 114.554 0.084 0.000 2.870 36 T HA 0.052 4.402 4.350 0.000 0.000 0.300 36 T C -0.147 174.663 174.700 0.184 0.000 0.989 36 T CA -0.297 61.870 62.100 0.111 0.000 1.139 36 T CB 0.256 69.155 68.868 0.051 0.000 0.920 36 T HN 0.012 nan 8.240 nan 0.000 0.537 37 F N 5.264 125.272 119.950 0.097 0.000 2.502 37 F HA 0.396 4.923 4.527 0.000 0.000 0.371 37 F C -0.606 175.314 175.800 0.200 0.000 1.083 37 F CA -0.936 57.133 58.000 0.115 0.000 1.174 37 F CB -0.044 39.001 39.000 0.075 0.000 1.096 37 F HN 0.554 nan 8.300 nan 0.000 0.545 38 Y N 4.851 124.792 120.300 -0.598 0.000 2.274 38 Y HA 0.228 4.778 4.550 0.000 0.000 0.323 38 Y C 0.136 175.770 175.900 -0.444 0.000 1.171 38 Y CA -0.697 57.146 58.100 -0.428 0.000 1.163 38 Y CB 1.085 39.459 38.460 -0.143 0.000 1.183 38 Y HN 0.516 nan 8.280 nan 0.000 0.424 39 S N 2.879 118.065 115.700 -0.857 0.000 2.428 39 S HA -0.128 4.342 4.470 0.000 0.000 0.230 39 S C 1.010 175.300 174.600 -0.516 0.000 1.014 39 S CA 0.884 58.733 58.200 -0.585 0.000 0.957 39 S CB -0.217 62.752 63.200 -0.386 0.000 0.784 39 S HN 0.768 nan 8.310 nan 0.000 0.499 40 N N 1.535 119.688 118.700 -0.913 0.000 3.210 40 N HA 0.045 4.785 4.740 0.000 0.000 0.314 40 N C 0.842 176.213 175.510 -0.232 0.000 1.291 40 N CA -0.112 52.608 53.050 -0.550 0.000 1.202 40 N CB 0.009 38.188 38.487 -0.513 0.000 1.475 40 N HN 0.328 nan 8.380 nan 0.000 0.554 41 K N 0.481 120.840 120.400 -0.068 0.000 2.148 41 K HA -0.183 4.137 4.320 0.000 0.000 0.204 41 K C 1.703 178.416 176.600 0.188 0.000 1.050 41 K CA 1.138 57.498 56.287 0.122 0.000 0.942 41 K CB 0.063 32.635 32.500 0.121 0.000 0.724 41 K HN 0.566 nan 8.250 nan 0.000 0.446 42 E N 1.778 122.081 120.200 0.172 0.000 2.273 42 E HA -0.229 4.121 4.350 0.000 0.000 0.198 42 E C 1.759 178.249 176.600 -0.183 0.000 1.002 42 E CA 1.401 57.847 56.400 0.076 0.000 0.828 42 E CB -0.778 29.047 29.700 0.208 0.000 0.747 42 E HN 0.479 nan 8.360 nan 0.000 0.491 43 I N 0.155 120.650 120.570 -0.125 0.000 2.700 43 I HA -0.157 4.013 4.170 0.000 0.000 0.261 43 I C 2.277 178.233 176.117 -0.269 0.000 1.219 43 I CA 0.926 62.058 61.300 -0.280 0.000 1.463 43 I CB -1.051 36.856 38.000 -0.154 0.000 1.092 43 I HN 0.185 nan 8.210 nan 0.000 0.452 44 F N 0.609 120.442 119.950 -0.195 0.000 2.154 44 F HA -0.164 4.363 4.527 0.000 0.000 0.301 44 F C 2.050 177.729 175.800 -0.201 0.000 1.087 44 F CA 1.450 59.326 58.000 -0.207 0.000 1.274 44 F CB -1.119 37.727 39.000 -0.256 0.000 1.009 44 F HN 0.116 nan 8.300 nan 0.000 0.485 45 L N 0.476 120.774 121.223 -1.541 0.000 2.017 45 L HA -0.175 4.165 4.340 0.000 0.000 0.208 45 L C 2.988 179.591 176.870 -0.445 0.000 1.073 45 L CA 1.804 56.036 54.840 -1.014 0.000 0.745 45 L CB -0.525 40.952 42.059 -0.970 0.000 0.894 45 L HN 0.307 nan 8.230 nan 0.000 0.432 46 R N -0.173 120.097 120.500 -0.383 0.000 2.091 46 R HA -0.202 4.138 4.340 0.000 0.000 0.238 46 R C 2.030 178.234 176.300 -0.161 0.000 1.136 46 R CA 1.632 57.602 56.100 -0.216 0.000 0.959 46 R CB -0.063 30.084 30.300 -0.255 0.000 0.856 46 R HN 0.351 nan 8.270 nan 0.000 0.437 47 E N 0.865 120.959 120.200 -0.176 0.000 2.077 47 E HA -0.184 4.166 4.350 0.000 0.000 0.193 47 E C 2.173 178.721 176.600 -0.086 0.000 0.989 47 E CA 1.146 57.477 56.400 -0.114 0.000 0.800 47 E CB -0.280 29.360 29.700 -0.101 0.000 0.746 47 E HN 0.441 nan 8.360 nan 0.000 0.452 48 L N 0.391 121.555 121.223 -0.100 0.000 2.056 48 L HA -0.087 4.253 4.340 0.000 0.000 0.207 48 L C 2.576 179.413 176.870 -0.055 0.000 1.078 48 L CA 0.743 55.548 54.840 -0.058 0.000 0.749 48 L CB -0.363 41.669 42.059 -0.045 0.000 0.901 48 L HN 0.066 nan 8.230 nan 0.000 0.433 49 I N -0.948 119.576 120.570 -0.077 0.000 2.315 49 I HA -0.279 3.891 4.170 0.000 0.000 0.248 49 I C 2.814 178.919 176.117 -0.021 0.000 1.117 49 I CA 1.128 62.401 61.300 -0.046 0.000 1.404 49 I CB -0.206 37.764 38.000 -0.049 0.000 1.071 49 I HN 0.207 nan 8.210 nan 0.000 0.419 50 S N 1.040 116.722 115.700 -0.030 0.000 2.368 50 S HA -0.170 4.300 4.470 0.000 0.000 0.224 50 S C 1.842 176.431 174.600 -0.017 0.000 1.029 50 S CA 1.643 59.835 58.200 -0.014 0.000 0.988 50 S CB -0.232 62.949 63.200 -0.031 0.000 0.838 50 S HN 0.399 nan 8.310 nan 0.000 0.462 51 N N 1.332 120.013 118.700 -0.031 0.000 2.120 51 N HA 0.003 4.743 4.740 0.000 0.000 0.188 51 N C 1.939 177.421 175.510 -0.048 0.000 1.024 51 N CA 1.417 54.445 53.050 -0.037 0.000 0.852 51 N CB -0.815 37.654 38.487 -0.029 0.000 1.003 51 N HN 0.316 nan 8.380 nan 0.000 0.424 52 S N -0.084 115.588 115.700 -0.048 0.000 2.368 52 S HA -0.127 4.343 4.470 0.000 0.000 0.225 52 S C 2.080 176.618 174.600 -0.102 0.000 1.030 52 S CA 1.185 59.341 58.200 -0.074 0.000 0.999 52 S CB -0.438 62.726 63.200 -0.060 0.000 0.844 52 S HN 0.397 nan 8.310 nan 0.000 0.459 53 S N 1.307 116.988 115.700 -0.032 0.000 2.359 53 S HA -0.179 4.291 4.470 0.000 0.000 0.224 53 S C 1.488 176.104 174.600 0.028 0.000 1.035 53 S CA 1.567 59.794 58.200 0.046 0.000 1.018 53 S CB -0.595 62.707 63.200 0.170 0.000 0.876 53 S HN 0.407 nan 8.310 nan 0.000 0.448 54 D N 1.384 121.787 120.400 0.005 0.000 2.123 54 D HA -0.026 4.614 4.640 0.000 0.000 0.196 54 D C 2.205 178.485 176.300 -0.034 0.000 0.992 54 D CA 1.372 55.368 54.000 -0.005 0.000 0.833 54 D CB -0.703 40.083 40.800 -0.023 0.000 0.954 54 D HN 0.499 nan 8.370 nan 0.000 0.455 55 A N 0.371 123.149 122.820 -0.071 0.000 1.933 55 A HA -0.093 4.227 4.320 0.000 0.000 0.218 55 A C 2.358 179.869 177.584 -0.120 0.000 1.175 55 A CA 0.829 52.814 52.037 -0.086 0.000 0.628 55 A CB -0.667 18.274 19.000 -0.098 0.000 0.814 55 A HN 0.204 nan 8.150 nan 0.000 0.444 56 L N -0.637 120.457 121.223 -0.216 0.000 2.109 56 L HA -0.148 4.192 4.340 0.000 0.000 0.207 56 L C 1.980 178.784 176.870 -0.111 0.000 1.086 56 L CA 1.180 55.810 54.840 -0.350 0.000 0.760 56 L CB -0.535 40.922 42.059 -1.003 0.000 0.910 56 L HN 0.253 nan 8.230 nan 0.000 0.437 57 D N 0.328 120.746 120.400 0.030 0.000 2.117 57 D HA -0.168 4.472 4.640 0.000 0.000 0.197 57 D C 2.177 178.539 176.300 0.103 0.000 0.987 57 D CA 1.160 55.246 54.000 0.144 0.000 0.829 57 D CB -0.024 40.848 40.800 0.120 0.000 0.961 57 D HN 0.252 nan 8.370 nan 0.000 0.460 58 K N -0.002 120.427 120.400 0.048 0.000 2.026 58 K HA -0.121 4.199 4.320 0.000 0.000 0.208 58 K C 2.098 178.743 176.600 0.075 0.000 1.048 58 K CA 0.613 56.939 56.287 0.065 0.000 0.929 58 K CB -0.131 32.385 32.500 0.026 0.000 0.713 58 K HN 0.069 nan 8.250 nan 0.000 0.439 59 I N 1.391 121.966 120.570 0.009 0.000 2.315 59 I HA -0.197 3.973 4.170 0.000 0.000 0.248 59 I C 2.293 178.417 176.117 0.012 0.000 1.117 59 I CA 1.228 62.515 61.300 -0.021 0.000 1.404 59 I CB -0.171 37.780 38.000 -0.082 0.000 1.071 59 I HN -0.028 nan 8.210 nan 0.000 0.419 60 R N -0.392 120.138 120.500 0.049 0.000 2.073 60 R HA -0.275 4.065 4.340 0.000 0.000 0.234 60 R C 2.344 178.695 176.300 0.084 0.000 1.134 60 R CA 2.091 58.236 56.100 0.077 0.000 0.952 60 R CB -1.214 29.173 30.300 0.144 0.000 0.850 60 R HN 0.456 nan 8.270 nan 0.000 0.433 61 Y N 1.492 121.801 120.300 0.014 0.000 2.165 61 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 61 Y C 1.784 177.685 175.900 0.001 0.000 1.155 61 Y CA 2.255 60.361 58.100 0.010 0.000 1.164 61 Y CB -0.121 38.344 38.460 0.010 0.000 0.978 61 Y HN 0.264 nan 8.280 nan 0.000 0.513 62 E N -1.043 119.150 120.200 -0.012 0.000 2.110 62 E HA -0.208 4.142 4.350 0.000 0.000 0.193 62 E C 2.110 178.635 176.600 -0.124 0.000 0.988 62 E CA 1.897 58.247 56.400 -0.083 0.000 0.804 62 E CB -0.327 29.368 29.700 -0.007 0.000 0.745 62 E HN 0.642 nan 8.360 nan 0.000 0.458 63 T N -0.403 114.099 114.554 -0.087 0.000 2.962 63 T HA -0.050 4.300 4.350 0.000 0.000 0.270 63 T C 1.983 176.624 174.700 -0.099 0.000 1.088 63 T CA 0.394 62.448 62.100 -0.076 0.000 1.127 63 T CB -0.298 68.543 68.868 -0.045 0.000 0.883 63 T HN 0.062 nan 8.240 nan 0.000 0.493 64 L N 1.704 122.834 121.223 -0.155 0.000 2.127 64 L HA -0.067 4.273 4.340 0.000 0.000 0.211 64 L C 3.025 179.805 176.870 -0.151 0.000 1.089 64 L CA 1.859 56.602 54.840 -0.162 0.000 0.757 64 L CB -0.961 40.950 42.059 -0.247 0.000 0.899 64 L HN 0.578 nan 8.230 nan 0.000 0.434 65 T N -6.058 108.389 114.554 -0.178 0.000 2.990 65 T HA 0.057 4.408 4.350 0.000 0.000 0.250 65 T C 0.385 175.034 174.700 -0.085 0.000 1.041 65 T CA -0.190 61.834 62.100 -0.126 0.000 1.010 65 T CB 0.341 69.124 68.868 -0.142 0.000 1.003 65 T HN 0.006 nan 8.240 nan 0.000 0.499 66 D N 1.572 121.922 120.400 -0.083 0.000 2.346 66 D HA 0.387 5.027 4.640 0.000 0.000 0.255 66 D C -2.367 173.903 176.300 -0.050 0.000 1.276 66 D CA -2.354 51.613 54.000 -0.056 0.000 0.941 66 D CB 1.962 42.733 40.800 -0.048 0.000 1.199 66 D HN -0.118 nan 8.370 nan 0.000 0.537 67 P HA -0.141 nan 4.420 nan 0.000 0.219 67 P C 1.380 178.662 177.300 -0.031 0.000 1.146 67 P CA 1.020 64.099 63.100 -0.035 0.000 0.808 67 P CB 0.222 31.905 31.700 -0.028 0.000 0.779 68 S N -0.880 114.803 115.700 -0.028 0.000 2.469 68 S HA -0.116 4.354 4.470 0.000 0.000 0.238 68 S C 1.762 176.343 174.600 -0.032 0.000 0.998 68 S CA 0.790 58.975 58.200 -0.025 0.000 0.957 68 S CB -0.852 62.336 63.200 -0.020 0.000 0.764 68 S HN 0.063 nan 8.310 nan 0.000 0.514 69 K N 1.248 121.624 120.400 -0.040 0.000 2.211 69 K HA 0.103 4.423 4.320 0.000 0.000 0.204 69 K C 1.518 178.084 176.600 -0.057 0.000 1.047 69 K CA 0.773 57.028 56.287 -0.052 0.000 0.935 69 K CB -0.476 31.989 32.500 -0.058 0.000 0.728 69 K HN 0.500 nan 8.250 nan 0.000 0.452 70 L N 0.834 122.030 121.223 -0.045 0.000 2.611 70 L HA -0.002 4.338 4.340 0.000 0.000 0.229 70 L C 0.939 177.787 176.870 -0.036 0.000 1.137 70 L CA -0.100 54.714 54.840 -0.043 0.000 0.901 70 L CB -0.062 41.977 42.059 -0.034 0.000 1.098 70 L HN -0.057 nan 8.230 nan 0.000 0.456 71 D N 0.202 120.583 120.400 -0.032 0.000 2.218 71 D HA -0.148 4.492 4.640 0.000 0.000 0.204 71 D C 2.102 178.387 176.300 -0.025 0.000 0.976 71 D CA 1.514 55.500 54.000 -0.024 0.000 0.853 71 D CB 0.102 40.890 40.800 -0.020 0.000 0.939 71 D HN 0.311 nan 8.370 nan 0.000 0.481 72 S N -0.773 114.906 115.700 -0.035 0.000 2.650 72 S HA 0.372 4.842 4.470 0.000 0.000 0.219 72 S C 0.956 175.532 174.600 -0.041 0.000 0.960 72 S CA 0.129 58.307 58.200 -0.037 0.000 0.925 72 S CB 0.331 63.503 63.200 -0.048 0.000 0.775 72 S HN 0.264 nan 8.310 nan 0.000 0.525 73 G N 0.775 109.551 108.800 -0.040 0.000 2.693 73 G HA2 0.071 4.031 3.960 0.000 0.000 0.290 73 G HA3 0.071 4.031 3.960 0.000 0.000 0.290 73 G C -0.183 174.686 174.900 -0.051 0.000 1.378 73 G CA -0.849 44.225 45.100 -0.044 0.000 1.120 73 G HN 0.107 nan 8.290 nan 0.000 0.609 74 K N 0.280 120.662 120.400 -0.030 0.000 2.243 74 K HA 0.055 4.375 4.320 0.000 0.000 0.201 74 K C 0.871 177.457 176.600 -0.023 0.000 1.051 74 K CA 0.428 56.702 56.287 -0.022 0.000 0.970 74 K CB 0.339 32.837 32.500 -0.004 0.000 0.755 74 K HN 0.631 nan 8.250 nan 0.000 0.465 75 E N 1.674 121.857 120.200 -0.029 0.000 2.366 75 E HA 0.056 4.406 4.350 0.000 0.000 0.266 75 E C -0.666 175.839 176.600 -0.158 0.000 1.015 75 E CA 0.123 56.509 56.400 -0.024 0.000 0.906 75 E CB 0.608 30.340 29.700 0.053 0.000 0.979 75 E HN 0.118 nan 8.360 nan 0.000 0.443 76 L N 5.483 126.667 121.223 -0.065 0.000 2.301 76 L HA 0.354 4.694 4.340 0.000 0.000 0.278 76 L C -0.413 176.450 176.870 -0.012 0.000 1.022 76 L CA -0.615 54.148 54.840 -0.127 0.000 0.854 76 L CB -0.035 42.026 42.059 0.003 0.000 1.226 76 L HN 0.653 nan 8.230 nan 0.000 0.429 77 H N 2.136 121.185 119.070 -0.035 0.000 2.942 77 H HA 0.723 5.279 4.556 0.000 0.000 0.316 77 H C -1.270 174.039 175.328 -0.030 0.000 1.323 77 H CA -1.086 54.973 56.048 0.018 0.000 1.144 77 H CB 1.449 31.247 29.762 0.061 0.000 1.866 77 H HN 0.271 nan 8.280 nan 0.000 0.545 78 I N 0.916 121.657 120.570 0.286 0.000 2.499 78 I HA 0.333 4.503 4.170 0.000 0.000 0.288 78 I C -0.968 175.204 176.117 0.091 0.000 1.048 78 I CA -0.512 60.878 61.300 0.150 0.000 1.062 78 I CB 1.866 39.909 38.000 0.071 0.000 1.238 78 I HN 0.560 nan 8.210 nan 0.000 0.426 79 N N 6.648 125.361 118.700 0.022 0.000 2.321 79 N HA 0.653 5.393 4.740 0.000 0.000 0.299 79 N C -1.357 174.039 175.510 -0.189 0.000 1.048 79 N CA -0.768 52.216 53.050 -0.110 0.000 0.836 79 N CB 2.262 40.579 38.487 -0.284 0.000 1.269 79 N HN 0.336 nan 8.380 nan 0.000 0.486 80 L N 3.451 124.569 121.223 -0.175 0.000 2.319 80 L HA 0.543 4.883 4.340 0.000 0.000 0.281 80 L C -0.816 175.925 176.870 -0.216 0.000 1.005 80 L CA -0.544 54.214 54.840 -0.136 0.000 0.828 80 L CB 1.029 43.070 42.059 -0.031 0.000 1.227 80 L HN 0.445 nan 8.230 nan 0.000 0.415 81 I N 5.602 126.017 120.570 -0.258 0.000 2.390 81 I HA 0.343 4.513 4.170 0.000 0.000 0.283 81 I C -2.282 173.790 176.117 -0.074 0.000 1.016 81 I CA -1.741 59.415 61.300 -0.239 0.000 1.151 81 I CB 1.861 39.613 38.000 -0.413 0.000 1.293 81 I HN 0.320 nan 8.210 nan 0.000 0.458 82 P HA 0.197 nan 4.420 nan 0.000 0.288 82 P C -1.118 176.200 177.300 0.029 0.000 1.267 82 P CA -0.508 62.608 63.100 0.026 0.000 0.815 82 P CB 1.608 33.341 31.700 0.055 0.000 0.989 83 N N 2.671 121.381 118.700 0.018 0.000 2.581 83 N HA 0.104 4.844 4.740 0.000 0.000 0.279 83 N C 0.544 176.068 175.510 0.022 0.000 1.124 83 N CA -0.309 52.754 53.050 0.022 0.000 0.833 83 N CB 1.078 39.572 38.487 0.011 0.000 1.338 83 N HN 0.177 nan 8.380 nan 0.000 0.533 84 K N 1.486 121.903 120.400 0.028 0.000 2.211 84 K HA -0.116 4.204 4.320 0.000 0.000 0.203 84 K C 1.107 177.723 176.600 0.026 0.000 1.050 84 K CA 1.319 57.622 56.287 0.025 0.000 0.945 84 K CB 0.378 32.892 32.500 0.024 0.000 0.732 84 K HN 0.430 nan 8.250 nan 0.000 0.451 85 Q N 0.841 120.658 119.800 0.028 0.000 2.079 85 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 85 Q C 1.145 177.166 176.000 0.035 0.000 0.974 85 Q CA 1.463 57.284 55.803 0.029 0.000 0.840 85 Q CB 0.075 28.831 28.738 0.029 0.000 0.898 85 Q HN 0.246 nan 8.270 nan 0.000 0.430 86 D N -0.779 119.643 120.400 0.037 0.000 2.360 86 D HA 0.054 4.694 4.640 0.000 0.000 0.210 86 D C -0.201 176.132 176.300 0.055 0.000 1.047 86 D CA 0.039 54.070 54.000 0.052 0.000 0.854 86 D CB 0.201 41.030 40.800 0.048 0.000 0.936 86 D HN 0.106 nan 8.370 nan 0.000 0.514 87 R N 1.007 121.528 120.500 0.034 0.000 3.267 87 R HA -0.158 4.182 4.340 0.000 0.000 0.254 87 R C -1.044 175.259 176.300 0.004 0.000 0.993 87 R CA 0.902 57.019 56.100 0.029 0.000 0.670 87 R CB -2.223 28.103 30.300 0.044 0.000 1.125 87 R HN 0.321 nan 8.270 nan 0.000 0.434 88 T N -1.662 112.874 114.554 -0.030 0.000 2.893 88 T HA 0.637 4.987 4.350 0.000 0.000 0.291 88 T C -0.564 174.096 174.700 -0.065 0.000 1.028 88 T CA -1.127 60.909 62.100 -0.106 0.000 0.995 88 T CB 2.299 71.049 68.868 -0.198 0.000 1.051 88 T HN 0.167 nan 8.240 nan 0.000 0.470 89 L N 2.005 123.185 121.223 -0.072 0.000 2.343 89 L HA 0.692 5.032 4.340 0.000 0.000 0.278 89 L C -0.656 176.181 176.870 -0.056 0.000 0.996 89 L CA -0.061 54.766 54.840 -0.021 0.000 0.831 89 L CB 1.783 43.877 42.059 0.059 0.000 1.232 89 L HN 0.947 nan 8.230 nan 0.000 0.413 90 T N 6.202 120.713 114.554 -0.073 0.000 2.797 90 T HA 0.628 4.979 4.350 0.000 0.000 0.279 90 T C -0.416 174.230 174.700 -0.091 0.000 0.991 90 T CA -0.067 61.980 62.100 -0.087 0.000 0.979 90 T CB 1.001 69.804 68.868 -0.108 0.000 0.943 90 T HN 0.343 nan 8.240 nan 0.000 0.444 91 I N 3.584 124.118 120.570 -0.060 0.000 2.328 91 I HA 0.364 4.534 4.170 0.000 0.000 0.287 91 I C -0.331 175.753 176.117 -0.056 0.000 1.012 91 I CA -0.483 60.782 61.300 -0.058 0.000 1.195 91 I CB 1.349 39.331 38.000 -0.031 0.000 1.350 91 I HN 0.321 nan 8.210 nan 0.000 0.464 92 V N 5.588 125.460 119.914 -0.071 0.000 2.459 92 V HA 0.618 4.738 4.120 0.000 0.000 0.295 92 V C -0.606 175.486 176.094 -0.003 0.000 1.029 92 V CA -0.589 61.686 62.300 -0.041 0.000 0.874 92 V CB 1.772 33.563 31.823 -0.053 0.000 0.985 92 V HN 0.859 nan 8.190 nan 0.000 0.438 93 D N 1.104 121.490 120.400 -0.023 0.000 2.601 93 D HA 0.483 5.123 4.640 0.000 0.000 0.230 93 D C 0.099 176.331 176.300 -0.113 0.000 1.106 93 D CA -0.480 53.486 54.000 -0.056 0.000 0.873 93 D CB 1.971 42.713 40.800 -0.097 0.000 1.515 93 D HN 0.494 nan 8.370 nan 0.000 0.468 94 T N -1.218 113.206 114.554 -0.216 0.000 3.240 94 T HA 0.515 4.865 4.350 0.000 0.000 0.248 94 T C 0.936 175.507 174.700 -0.214 0.000 0.929 94 T CA -0.509 61.446 62.100 -0.242 0.000 0.939 94 T CB -0.265 68.364 68.868 -0.398 0.000 1.114 94 T HN 0.536 nan 8.240 nan 0.000 0.558 95 G N 0.889 109.578 108.800 -0.186 0.000 2.489 95 G HA2 0.417 4.377 3.960 0.000 0.000 0.271 95 G HA3 0.417 4.377 3.960 0.000 0.000 0.271 95 G C 0.828 175.647 174.900 -0.135 0.000 1.427 95 G CA -0.747 44.249 45.100 -0.172 0.000 1.057 95 G HN 0.436 nan 8.290 nan 0.000 0.532 96 I N -0.119 120.385 120.570 -0.111 0.000 2.756 96 I HA 0.147 4.317 4.170 0.000 0.000 0.262 96 I C 1.445 177.503 176.117 -0.098 0.000 1.225 96 I CA 1.413 62.637 61.300 -0.126 0.000 1.472 96 I CB -0.570 37.395 38.000 -0.059 0.000 1.094 96 I HN 0.931 nan 8.210 nan 0.000 0.454 97 G N 0.937 109.723 108.800 -0.024 0.000 2.796 97 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 97 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 97 G C -0.477 174.518 174.900 0.158 0.000 1.381 97 G CA -0.162 44.965 45.100 0.044 0.000 0.867 97 G HN 0.251 nan 8.290 nan 0.000 0.552 98 M N 0.756 120.425 119.600 0.114 0.000 2.457 98 M HA 0.499 4.979 4.480 0.000 0.000 0.300 98 M C 0.742 177.043 176.300 0.001 0.000 1.141 98 M CA -0.381 54.930 55.300 0.019 0.000 0.901 98 M CB 2.610 35.153 32.600 -0.095 0.000 1.687 98 M HN 1.074 nan 8.290 nan 0.000 0.449 99 T N -2.042 112.414 114.554 -0.163 0.000 2.788 99 T HA 0.294 4.644 4.350 0.000 0.000 0.280 99 T C 0.917 175.487 174.700 -0.216 0.000 0.984 99 T CA -0.644 61.363 62.100 -0.155 0.000 0.972 99 T CB 1.341 70.050 68.868 -0.264 0.000 1.039 99 T HN 0.820 nan 8.240 nan 0.000 0.530 100 K N 0.100 120.272 120.400 -0.380 0.000 2.057 100 K HA -0.095 4.225 4.320 0.000 0.000 0.207 100 K C 2.442 178.848 176.600 -0.323 0.000 1.049 100 K CA 1.248 57.161 56.287 -0.623 0.000 0.931 100 K CB -0.856 31.116 32.500 -0.879 0.000 0.714 100 K HN 0.715 nan 8.250 nan 0.000 0.440 101 A N 1.610 124.292 122.820 -0.230 0.000 1.902 101 A HA -0.200 4.120 4.320 0.000 0.000 0.217 101 A C 1.673 179.157 177.584 -0.167 0.000 1.181 101 A CA 1.993 53.932 52.037 -0.163 0.000 0.623 101 A CB -0.537 18.390 19.000 -0.122 0.000 0.818 101 A HN 0.378 nan 8.150 nan 0.000 0.443 102 D N 0.121 120.409 120.400 -0.186 0.000 2.097 102 D HA -0.127 4.513 4.640 0.000 0.000 0.195 102 D C 1.996 178.162 176.300 -0.223 0.000 0.989 102 D CA 1.096 54.984 54.000 -0.186 0.000 0.827 102 D CB -0.391 40.297 40.800 -0.187 0.000 0.966 102 D HN 0.451 nan 8.370 nan 0.000 0.456 103 L N 0.526 121.609 121.223 -0.233 0.000 2.012 103 L HA -0.177 4.163 4.340 0.000 0.000 0.210 103 L C 2.587 179.310 176.870 -0.245 0.000 1.073 103 L CA 0.906 55.589 54.840 -0.261 0.000 0.748 103 L CB -0.379 41.611 42.059 -0.114 0.000 0.891 103 L HN 0.038 nan 8.230 nan 0.000 0.431 104 I N -0.374 120.081 120.570 -0.191 0.000 2.226 104 I HA -0.247 3.923 4.170 0.000 0.000 0.245 104 I C 0.887 176.936 176.117 -0.113 0.000 1.100 104 I CA 0.886 62.085 61.300 -0.168 0.000 1.374 104 I CB -0.364 37.474 38.000 -0.269 0.000 1.057 104 I HN 0.276 nan 8.210 nan 0.000 0.413 105 N N 3.273 121.901 118.700 -0.120 0.000 3.210 105 N HA -0.017 4.723 4.740 0.000 0.000 0.314 105 N C -0.524 174.927 175.510 -0.098 0.000 1.291 105 N CA 0.294 53.298 53.050 -0.076 0.000 1.202 105 N CB -0.761 37.682 38.487 -0.074 0.000 1.475 105 N HN 0.255 nan 8.380 nan 0.000 0.554 106 N N 1.286 119.925 118.700 -0.102 0.000 2.705 106 N HA -0.196 4.545 4.740 0.000 0.000 0.255 106 N C -0.325 175.034 175.510 -0.251 0.000 1.008 106 N CA 0.284 53.289 53.050 -0.075 0.000 0.742 106 N CB -0.755 37.780 38.487 0.079 0.000 0.906 106 N HN 0.342 nan 8.380 nan 0.000 0.541 107 L N -2.181 118.760 121.223 -0.470 0.000 3.660 107 L HA -0.249 4.092 4.340 0.000 0.000 0.440 107 L C 1.459 178.101 176.870 -0.381 0.000 1.262 107 L CA 1.570 56.042 54.840 -0.614 0.000 0.837 107 L CB -2.628 38.774 42.059 -1.095 0.000 1.689 107 L HN 0.798 nan 8.230 nan 0.000 0.890 108 G N -0.489 108.161 108.800 -0.250 0.000 2.198 108 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 108 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 108 G C 0.482 175.311 174.900 -0.119 0.000 1.025 108 G CA 1.388 46.388 45.100 -0.166 0.000 0.769 108 G HN 1.119 nan 8.290 nan 0.000 0.507 109 T N -2.478 112.018 114.554 -0.096 0.000 2.883 109 T HA 0.736 5.086 4.350 0.000 0.000 0.284 109 T C 0.798 175.492 174.700 -0.010 0.000 1.041 109 T CA -0.506 61.571 62.100 -0.038 0.000 1.007 109 T CB 1.849 70.722 68.868 0.008 0.000 1.220 109 T HN 1.154 nan 8.240 nan 0.000 0.552 110 I N -0.996 119.582 120.570 0.012 0.000 3.207 110 I HA 0.648 4.818 4.170 0.000 0.000 0.343 110 I C 1.587 177.726 176.117 0.036 0.000 1.378 110 I CA -1.138 60.173 61.300 0.018 0.000 1.004 110 I CB -0.113 37.896 38.000 0.015 0.000 1.836 110 I HN 0.711 nan 8.210 nan 0.000 0.513 111 A N 2.421 125.270 122.820 0.048 0.000 1.958 111 A HA -0.266 4.054 4.320 0.000 0.000 0.221 111 A C 2.427 180.014 177.584 0.005 0.000 1.178 111 A CA 2.210 54.272 52.037 0.042 0.000 0.642 111 A CB -0.330 18.698 19.000 0.047 0.000 0.816 111 A HN 0.721 nan 8.150 nan 0.000 0.453 112 K N 0.128 120.534 120.400 0.011 0.000 2.002 112 K HA -0.175 4.145 4.320 0.000 0.000 0.209 112 K C 2.315 178.921 176.600 0.011 0.000 1.048 112 K CA 2.005 58.295 56.287 0.006 0.000 0.930 112 K CB -0.234 32.276 32.500 0.017 0.000 0.714 112 K HN 0.627 nan 8.250 nan 0.000 0.438 113 S N -0.373 115.341 115.700 0.023 0.000 2.387 113 S HA -0.032 4.439 4.470 0.000 0.000 0.226 113 S C 2.223 176.854 174.600 0.052 0.000 1.026 113 S CA 0.792 59.010 58.200 0.031 0.000 0.972 113 S CB -0.738 62.481 63.200 0.033 0.000 0.814 113 S HN 0.490 nan 8.310 nan 0.000 0.477 114 G N 1.648 110.488 108.800 0.068 0.000 2.440 114 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 114 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 114 G C 1.465 176.429 174.900 0.107 0.000 1.154 114 G CA 1.484 46.656 45.100 0.119 0.000 0.767 114 G HN 0.531 nan 8.290 nan 0.000 0.552 115 T N 0.269 114.855 114.554 0.053 0.000 2.746 115 T HA -0.086 4.264 4.350 0.000 0.000 0.267 115 T C 2.220 176.921 174.700 0.002 0.000 1.039 115 T CA 1.556 63.684 62.100 0.046 0.000 1.142 115 T CB -0.145 68.710 68.868 -0.023 0.000 0.866 115 T HN 0.441 nan 8.240 nan 0.000 0.444 116 K N 1.145 121.536 120.400 -0.015 0.000 2.032 116 K HA -0.082 4.238 4.320 0.000 0.000 0.209 116 K C 2.492 179.048 176.600 -0.073 0.000 1.048 116 K CA 1.384 57.646 56.287 -0.042 0.000 0.927 116 K CB -0.361 32.127 32.500 -0.019 0.000 0.712 116 K HN 0.267 nan 8.250 nan 0.000 0.441 117 A N 0.807 123.604 122.820 -0.039 0.000 1.902 117 A HA -0.168 4.152 4.320 0.000 0.000 0.217 117 A C 2.018 179.343 177.584 -0.432 0.000 1.181 117 A CA 1.367 53.361 52.037 -0.073 0.000 0.623 117 A CB -0.852 18.243 19.000 0.159 0.000 0.818 117 A HN 0.536 nan 8.150 nan 0.000 0.443 118 F N 0.354 119.843 119.950 -0.769 0.000 2.134 118 F HA -0.173 4.354 4.527 0.000 0.000 0.299 118 F C 2.214 177.660 175.800 -0.589 0.000 1.097 118 F CA 1.619 58.953 58.000 -1.110 0.000 1.264 118 F CB -0.385 38.285 39.000 -0.550 0.000 1.001 118 F HN 0.099 nan 8.300 nan 0.000 0.479 119 M N 0.268 119.619 119.600 -0.415 0.000 2.086 119 M HA -0.193 4.287 4.480 0.000 0.000 0.261 119 M C 2.087 178.198 176.300 -0.315 0.000 1.067 119 M CA 1.568 56.627 55.300 -0.402 0.000 1.116 119 M CB -1.535 30.923 32.600 -0.237 0.000 1.348 119 M HN 0.233 nan 8.290 nan 0.000 0.407 120 E N 0.336 120.395 120.200 -0.235 0.000 2.077 120 E HA -0.140 4.210 4.350 0.000 0.000 0.193 120 E C 2.112 178.618 176.600 -0.158 0.000 0.989 120 E CA 1.339 57.645 56.400 -0.156 0.000 0.800 120 E CB -0.187 29.455 29.700 -0.097 0.000 0.746 120 E HN 0.519 nan 8.360 nan 0.000 0.452 121 A N 1.322 124.007 122.820 -0.225 0.000 1.877 121 A HA -0.164 4.156 4.320 0.000 0.000 0.216 121 A C 2.216 179.719 177.584 -0.136 0.000 1.186 121 A CA 1.060 53.021 52.037 -0.127 0.000 0.620 121 A CB -0.684 18.237 19.000 -0.131 0.000 0.822 121 A HN 0.134 nan 8.150 nan 0.000 0.443 122 L N -0.914 120.134 121.223 -0.291 0.000 2.079 122 L HA -0.255 4.085 4.340 0.000 0.000 0.210 122 L C 2.858 179.629 176.870 -0.164 0.000 1.081 122 L CA 1.787 56.462 54.840 -0.275 0.000 0.752 122 L CB -0.447 41.327 42.059 -0.476 0.000 0.896 122 L HN 0.529 nan 8.230 nan 0.000 0.433 123 Q N 0.626 120.331 119.800 -0.158 0.000 2.167 123 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 123 Q C 1.695 177.659 176.000 -0.060 0.000 0.970 123 Q CA 1.659 57.401 55.803 -0.100 0.000 0.855 123 Q CB -0.128 28.552 28.738 -0.096 0.000 0.911 123 Q HN 0.411 nan 8.270 nan 0.000 0.438 124 A N -1.114 121.676 122.820 -0.051 0.000 2.359 124 A HA 0.520 4.840 4.320 0.000 0.000 0.240 124 A C 1.260 178.845 177.584 0.003 0.000 1.306 124 A CA 0.493 52.521 52.037 -0.015 0.000 0.898 124 A CB -0.810 18.191 19.000 0.001 0.000 0.956 124 A HN 0.647 nan 8.150 nan 0.000 0.497 125 G N -1.969 106.827 108.800 -0.007 0.000 2.194 125 G HA2 0.071 4.031 3.960 0.000 0.000 0.236 125 G HA3 0.071 4.031 3.960 0.000 0.000 0.236 125 G C 0.581 175.501 174.900 0.033 0.000 0.987 125 G CA 0.191 45.299 45.100 0.014 0.000 0.635 125 G HN 1.580 nan 8.290 nan 0.000 0.520 126 A N 0.444 123.286 122.820 0.037 0.000 2.327 126 A HA 0.592 4.912 4.320 0.000 0.000 0.255 126 A C 0.481 178.099 177.584 0.057 0.000 1.099 126 A CA 0.657 52.747 52.037 0.088 0.000 0.801 126 A CB 0.316 19.414 19.000 0.162 0.000 1.062 126 A HN 0.926 nan 8.150 nan 0.000 0.496 127 D N -0.925 119.541 120.400 0.111 0.000 2.493 127 D HA 0.324 4.964 4.640 0.000 0.000 0.239 127 D C 0.781 177.143 176.300 0.104 0.000 1.049 127 D CA -0.617 53.425 54.000 0.070 0.000 1.008 127 D CB 0.929 41.806 40.800 0.127 0.000 1.398 127 D HN 0.311 nan 8.370 nan 0.000 0.513 128 I N 0.562 121.062 120.570 -0.117 0.000 2.315 128 I HA -0.326 3.844 4.170 0.000 0.000 0.251 128 I C 2.436 178.541 176.117 -0.020 0.000 1.125 128 I CA 1.887 63.111 61.300 -0.127 0.000 1.392 128 I CB -0.386 37.114 38.000 -0.833 0.000 1.065 128 I HN 0.470 nan 8.210 nan 0.000 0.424 129 S N 0.519 116.243 115.700 0.041 0.000 2.500 129 S HA -0.126 4.344 4.470 0.000 0.000 0.239 129 S C 1.695 176.339 174.600 0.073 0.000 0.989 129 S CA 0.882 59.154 58.200 0.120 0.000 0.951 129 S CB -0.428 62.891 63.200 0.199 0.000 0.759 129 S HN 0.472 nan 8.310 nan 0.000 0.523 130 M N 0.550 120.235 119.600 0.142 0.000 2.494 130 M HA 0.373 4.854 4.480 0.000 0.000 0.232 130 M C 1.666 178.021 176.300 0.091 0.000 1.137 130 M CA 0.034 55.423 55.300 0.148 0.000 1.012 130 M CB -0.288 32.484 32.600 0.287 0.000 1.567 130 M HN 0.340 nan 8.290 nan 0.000 0.486 131 I N 0.662 121.165 120.570 -0.111 0.000 2.248 131 I HA -0.254 3.917 4.170 0.000 0.000 0.248 131 I C 2.127 178.087 176.117 -0.261 0.000 1.107 131 I CA 1.697 62.677 61.300 -0.533 0.000 1.373 131 I CB -0.119 37.536 38.000 -0.576 0.000 1.055 131 I HN 0.380 nan 8.210 nan 0.000 0.418 132 G N -0.418 108.270 108.800 -0.186 0.000 2.470 132 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 132 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 132 G C 1.436 176.195 174.900 -0.236 0.000 1.121 132 G CA 0.429 45.431 45.100 -0.163 0.000 0.766 132 G HN 0.538 nan 8.290 nan 0.000 0.553 133 Q N -0.827 118.725 119.800 -0.412 0.000 2.436 133 Q HA 0.052 4.393 4.340 0.000 0.000 0.209 133 Q C 0.762 176.242 176.000 -0.868 0.000 0.965 133 Q CA 0.479 55.882 55.803 -0.666 0.000 0.910 133 Q CB 0.001 28.211 28.738 -0.881 0.000 0.980 133 Q HN 0.639 nan 8.270 nan 0.000 0.491 134 F N -1.219 118.672 119.950 -0.098 0.000 2.668 134 F HA 0.354 4.881 4.527 0.000 0.000 0.301 134 F C 1.291 177.054 175.800 -0.061 0.000 1.106 134 F CA 0.024 57.985 58.000 -0.066 0.000 1.289 134 F CB 0.642 39.609 39.000 -0.054 0.000 1.006 134 F HN 0.002 nan 8.300 nan 0.000 0.535 135 G N 0.948 109.744 108.800 -0.006 0.000 2.168 135 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 135 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 135 G C 0.564 175.497 174.900 0.055 0.000 0.997 135 G CA 0.672 45.778 45.100 0.010 0.000 0.708 135 G HN 0.672 nan 8.290 nan 0.000 0.520 136 V N -2.794 117.159 119.914 0.065 0.000 2.988 136 V HA 0.700 4.820 4.120 0.000 0.000 0.356 136 V C 1.858 178.043 176.094 0.152 0.000 1.380 136 V CA 0.898 63.306 62.300 0.181 0.000 1.184 136 V CB 0.062 31.987 31.823 0.170 0.000 1.204 136 V HN 0.729 nan 8.190 nan 0.000 0.530 137 G N 0.717 109.535 108.800 0.029 0.000 2.462 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 137 G C 1.120 176.013 174.900 -0.011 0.000 1.121 137 G CA 1.248 46.335 45.100 -0.021 0.000 0.758 137 G HN 0.631 nan 8.290 nan 0.000 0.559 138 F N 1.125 120.978 119.950 -0.160 0.000 2.120 138 F HA -0.162 4.365 4.527 0.000 0.000 0.300 138 F C 2.274 177.905 175.800 -0.281 0.000 1.095 138 F CA 1.262 59.076 58.000 -0.310 0.000 1.249 138 F CB -0.310 38.350 39.000 -0.565 0.000 0.995 138 F HN 0.236 nan 8.300 nan 0.000 0.480 139 Y N 0.630 120.876 120.300 -0.090 0.000 2.569 139 Y HA -0.147 4.403 4.550 0.000 0.000 0.293 139 Y C 2.806 178.680 175.900 -0.043 0.000 1.144 139 Y CA 0.957 59.018 58.100 -0.066 0.000 1.321 139 Y CB -1.272 37.217 38.460 0.048 0.000 0.982 139 Y HN 0.245 nan 8.280 nan 0.000 0.558 140 S N -0.284 115.412 115.700 -0.007 0.000 2.469 140 S HA -0.165 4.305 4.470 0.000 0.000 0.238 140 S C 2.215 176.784 174.600 -0.052 0.000 0.998 140 S CA 0.553 58.760 58.200 0.012 0.000 0.957 140 S CB -0.557 62.648 63.200 0.009 0.000 0.764 140 S HN 0.397 nan 8.310 nan 0.000 0.514 141 A N 0.842 123.517 122.820 -0.241 0.000 1.978 141 A HA -0.049 4.271 4.320 0.000 0.000 0.220 141 A C 1.751 179.054 177.584 -0.469 0.000 1.170 141 A CA 1.307 53.095 52.037 -0.416 0.000 0.636 141 A CB -1.134 17.441 19.000 -0.708 0.000 0.810 141 A HN 0.671 nan 8.150 nan 0.000 0.448 142 Y N -0.192 120.010 120.300 -0.162 0.000 2.632 142 Y HA 0.066 4.616 4.550 0.000 0.000 0.301 142 Y C 1.829 177.689 175.900 -0.067 0.000 1.172 142 Y CA 0.452 58.505 58.100 -0.079 0.000 1.328 142 Y CB -0.357 38.098 38.460 -0.008 0.000 1.016 142 Y HN 0.222 nan 8.280 nan 0.000 0.529 143 L N -0.846 120.370 121.223 -0.012 0.000 2.156 143 L HA -0.122 4.218 4.340 0.000 0.000 0.208 143 L C 1.873 178.685 176.870 -0.096 0.000 1.095 143 L CA 1.145 55.986 54.840 0.001 0.000 0.770 143 L CB -0.225 41.860 42.059 0.043 0.000 0.914 143 L HN 0.275 nan 8.230 nan 0.000 0.439 144 V N -5.281 114.461 119.914 -0.288 0.000 3.562 144 V HA 0.471 4.591 4.120 0.000 0.000 0.270 144 V C 0.727 176.666 176.094 -0.259 0.000 1.418 144 V CA -0.021 62.080 62.300 -0.332 0.000 1.033 144 V CB 0.055 31.428 31.823 -0.750 0.000 0.820 144 V HN 0.083 nan 8.190 nan 0.000 0.441 145 A N 1.579 124.223 122.820 -0.294 0.000 2.317 145 A HA 0.670 4.990 4.320 0.000 0.000 0.327 145 A C 0.940 178.475 177.584 -0.081 0.000 1.178 145 A CA 0.155 52.061 52.037 -0.217 0.000 0.817 145 A CB 1.042 19.841 19.000 -0.336 0.000 1.189 145 A HN 0.564 nan 8.150 nan 0.000 0.489 146 E N 1.517 121.730 120.200 0.021 0.000 2.299 146 E HA 0.074 4.424 4.350 0.000 0.000 0.193 146 E C 0.428 177.125 176.600 0.161 0.000 0.998 146 E CA 0.638 57.101 56.400 0.105 0.000 0.851 146 E CB 0.200 29.949 29.700 0.082 0.000 0.795 146 E HN 0.479 nan 8.360 nan 0.000 0.492 147 K N 0.649 121.124 120.400 0.126 0.000 2.525 147 K HA 0.392 4.712 4.320 0.000 0.000 0.254 147 K C -1.961 174.766 176.600 0.211 0.000 0.934 147 K CA -0.695 55.699 56.287 0.178 0.000 0.802 147 K CB 2.682 35.206 32.500 0.040 0.000 1.295 147 K HN -0.037 nan 8.250 nan 0.000 0.433 148 V N 2.567 122.638 119.914 0.262 0.000 2.487 148 V HA 0.452 4.572 4.120 0.000 0.000 0.298 148 V C -0.756 175.637 176.094 0.498 0.000 1.028 148 V CA -0.657 61.819 62.300 0.293 0.000 0.860 148 V CB 1.928 33.844 31.823 0.155 0.000 0.991 148 V HN 0.858 nan 8.190 nan 0.000 0.427 149 T N 4.113 118.927 114.554 0.433 0.000 2.792 149 T HA 0.590 4.940 4.350 0.000 0.000 0.280 149 T C -0.487 174.435 174.700 0.371 0.000 0.990 149 T CA -0.428 61.926 62.100 0.423 0.000 0.960 149 T CB 1.604 70.697 68.868 0.375 0.000 0.939 149 T HN 0.339 nan 8.240 nan 0.000 0.439 150 V N 5.264 125.444 119.914 0.444 0.000 2.378 150 V HA 0.432 4.552 4.120 0.000 0.000 0.288 150 V C -0.410 175.811 176.094 0.211 0.000 1.016 150 V CA -0.927 61.528 62.300 0.258 0.000 0.840 150 V CB 1.177 33.064 31.823 0.107 0.000 0.994 150 V HN 0.737 nan 8.190 nan 0.000 0.431 151 I N 3.920 124.572 120.570 0.137 0.000 2.359 151 I HA 0.604 4.774 4.170 0.000 0.000 0.294 151 I C 0.263 176.429 176.117 0.081 0.000 0.987 151 I CA 0.155 61.527 61.300 0.119 0.000 1.225 151 I CB 1.467 39.520 38.000 0.089 0.000 1.366 151 I HN 0.626 nan 8.210 nan 0.000 0.466 152 T N 5.191 119.805 114.554 0.099 0.000 2.894 152 T HA 0.582 4.932 4.350 0.000 0.000 0.309 152 T C -1.210 173.552 174.700 0.102 0.000 1.208 152 T CA -0.631 61.515 62.100 0.076 0.000 1.016 152 T CB 1.786 70.686 68.868 0.053 0.000 1.192 152 T HN 0.557 nan 8.240 nan 0.000 0.491 153 K N 2.394 122.841 120.400 0.078 0.000 2.637 153 K HA 0.470 4.790 4.320 0.000 0.000 0.248 153 K C -1.730 174.927 176.600 0.094 0.000 0.971 153 K CA -0.596 55.741 56.287 0.085 0.000 0.858 153 K CB 0.806 33.326 32.500 0.033 0.000 1.170 153 K HN 0.773 nan 8.250 nan 0.000 0.443 154 H N 2.765 121.858 119.070 0.038 0.000 2.499 154 H HA 0.413 4.969 4.556 0.000 0.000 0.340 154 H C 0.632 175.972 175.328 0.020 0.000 1.148 154 H CA -0.416 55.644 56.048 0.019 0.000 1.215 154 H CB 1.253 31.030 29.762 0.024 0.000 1.529 154 H HN 0.648 nan 8.280 nan 0.000 0.510 155 N N 2.049 120.637 118.700 -0.187 0.000 2.192 155 N HA -0.156 4.584 4.740 0.000 0.000 0.188 155 N C 0.090 175.670 175.510 0.117 0.000 1.013 155 N CA 1.329 54.349 53.050 -0.049 0.000 0.863 155 N CB 0.061 38.467 38.487 -0.136 0.000 0.990 155 N HN 0.667 nan 8.380 nan 0.000 0.430 156 D N -0.204 120.406 120.400 0.351 0.000 2.325 156 D HA 0.103 4.743 4.640 0.000 0.000 0.225 156 D C -0.102 176.298 176.300 0.167 0.000 1.096 156 D CA 0.314 54.454 54.000 0.234 0.000 0.844 156 D CB 0.400 41.330 40.800 0.217 0.000 0.925 156 D HN 0.165 nan 8.370 nan 0.000 0.513 157 D N -0.336 120.177 120.400 0.188 0.000 2.759 157 D HA 0.215 4.855 4.640 0.000 0.000 0.321 157 D C -0.405 175.981 176.300 0.143 0.000 1.267 157 D CA -0.478 53.633 54.000 0.186 0.000 0.933 157 D CB 1.542 42.489 40.800 0.245 0.000 1.431 157 D HN -0.235 nan 8.370 nan 0.000 0.504 158 E N -0.141 120.122 120.200 0.105 0.000 2.445 158 E HA 0.264 4.614 4.350 0.000 0.000 0.254 158 E C -0.325 176.153 176.600 -0.203 0.000 1.229 158 E CA -0.523 55.802 56.400 -0.125 0.000 0.974 158 E CB 0.760 30.264 29.700 -0.326 0.000 1.177 158 E HN 0.187 nan 8.360 nan 0.000 0.536 159 Q N 0.800 120.442 119.800 -0.264 0.000 2.279 159 Q HA 0.199 4.540 4.340 0.000 0.000 0.256 159 Q C -1.651 174.156 176.000 -0.323 0.000 0.937 159 Q CA -0.050 55.658 55.803 -0.158 0.000 0.933 159 Q CB 0.404 29.094 28.738 -0.079 0.000 1.189 159 Q HN 0.369 nan 8.270 nan 0.000 0.417 160 Y N 0.879 121.218 120.300 0.065 0.000 2.562 160 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 160 Y C -0.356 175.610 175.900 0.110 0.000 1.025 160 Y CA -1.017 57.135 58.100 0.087 0.000 1.082 160 Y CB 2.242 40.757 38.460 0.093 0.000 1.264 160 Y HN 0.650 nan 8.280 nan 0.000 0.478 161 A N 1.450 124.462 122.820 0.320 0.000 2.335 161 A HA 0.530 4.850 4.320 0.000 0.000 0.304 161 A C -1.945 175.844 177.584 0.342 0.000 1.118 161 A CA -0.540 51.662 52.037 0.275 0.000 0.757 161 A CB 0.345 19.461 19.000 0.194 0.000 1.188 161 A HN 0.832 nan 8.150 nan 0.000 0.460 162 W N 2.131 123.519 121.300 0.147 0.000 2.570 162 W HA 0.686 5.346 4.660 0.000 0.000 0.337 162 W C -0.259 176.376 176.519 0.193 0.000 1.067 162 W CA -0.190 57.251 57.345 0.159 0.000 1.229 162 W CB 1.018 30.512 29.460 0.056 0.000 1.355 162 W HN 0.771 nan 8.180 nan 0.000 0.555 163 E N 3.523 123.526 120.200 -0.329 0.000 2.375 163 E HA 0.474 4.825 4.350 0.000 0.000 0.280 163 E C -1.873 174.366 176.600 -0.601 0.000 0.972 163 E CA -0.636 55.609 56.400 -0.259 0.000 0.782 163 E CB 2.080 31.776 29.700 -0.007 0.000 1.229 163 E HN 0.285 nan 8.360 nan 0.000 0.439 164 S N 1.500 117.048 115.700 -0.253 0.000 2.548 164 S HA 0.343 4.813 4.470 0.000 0.000 0.278 164 S C -1.077 173.705 174.600 0.303 0.000 1.150 164 S CA -0.499 57.699 58.200 -0.004 0.000 0.907 164 S CB 1.667 64.928 63.200 0.101 0.000 1.108 164 S HN 0.320 nan 8.310 nan 0.000 0.459 165 S N 2.746 118.586 115.700 0.233 0.000 2.588 165 S HA 0.655 5.125 4.470 0.000 0.000 0.245 165 S C 0.725 175.465 174.600 0.233 0.000 1.021 165 S CA 0.277 58.635 58.200 0.263 0.000 1.006 165 S CB -0.172 63.107 63.200 0.132 0.000 0.830 165 S HN 1.637 nan 8.310 nan 0.000 0.468 166 A N 1.061 124.015 122.820 0.223 0.000 5.818 166 A HA 0.152 4.472 4.320 0.000 0.000 0.265 166 A C 1.329 179.019 177.584 0.178 0.000 2.155 166 A CA 0.412 52.509 52.037 0.100 0.000 0.711 166 A CB -1.812 17.136 19.000 -0.085 0.000 1.085 166 A HN 1.783 nan 8.150 nan 0.000 0.357 167 G N -1.991 106.876 108.800 0.111 0.000 2.155 167 G HA2 0.357 4.317 3.960 0.000 0.000 0.257 167 G HA3 0.357 4.317 3.960 0.000 0.000 0.257 167 G C 1.380 176.368 174.900 0.147 0.000 0.983 167 G CA 1.021 46.183 45.100 0.104 0.000 0.676 167 G HN 3.198 nan 8.290 nan 0.000 0.528 168 G N -2.066 106.899 108.800 0.275 0.000 2.175 168 G HA2 0.193 4.153 3.960 0.000 0.000 0.244 168 G HA3 0.193 4.153 3.960 0.000 0.000 0.244 168 G C 0.551 175.635 174.900 0.306 0.000 0.982 168 G CA 1.417 46.733 45.100 0.360 0.000 0.641 168 G HN 2.600 nan 8.290 nan 0.000 0.527 169 S N -0.690 115.104 115.700 0.156 0.000 2.588 169 S HA 0.916 5.386 4.470 0.000 0.000 0.275 169 S C -0.702 173.704 174.600 -0.323 0.000 1.130 169 S CA -0.294 57.776 58.200 -0.218 0.000 0.855 169 S CB 2.631 65.733 63.200 -0.164 0.000 1.116 169 S HN 1.733 nan 8.310 nan 0.000 0.472 170 F N -1.014 118.587 119.950 -0.581 0.000 2.626 170 F HA 0.897 5.424 4.527 0.000 0.000 0.311 170 F C -0.542 175.055 175.800 -0.338 0.000 1.088 170 F CA -0.655 56.974 58.000 -0.618 0.000 0.949 170 F CB 1.376 39.817 39.000 -0.931 0.000 1.322 170 F HN 0.831 nan 8.300 nan 0.000 0.461 171 T N -0.391 114.038 114.554 -0.209 0.000 2.924 171 T HA 0.855 5.205 4.350 0.000 0.000 0.291 171 T C -1.397 173.362 174.700 0.099 0.000 1.045 171 T CA -0.836 61.227 62.100 -0.060 0.000 1.015 171 T CB 1.729 70.553 68.868 -0.073 0.000 1.103 171 T HN 0.793 nan 8.240 nan 0.000 0.496 172 V N 1.985 122.045 119.914 0.244 0.000 2.760 172 V HA 0.843 4.963 4.120 0.000 0.000 0.309 172 V C -0.456 175.796 176.094 0.263 0.000 1.077 172 V CA -1.062 61.418 62.300 0.300 0.000 0.910 172 V CB 1.989 34.018 31.823 0.344 0.000 1.008 172 V HN 1.258 nan 8.190 nan 0.000 0.424 173 R N 0.967 121.636 120.500 0.282 0.000 2.710 173 R HA 0.657 4.997 4.340 0.000 0.000 0.270 173 R C -1.075 175.403 176.300 0.298 0.000 1.021 173 R CA -0.724 55.524 56.100 0.246 0.000 0.889 173 R CB 1.564 31.948 30.300 0.140 0.000 1.243 173 R HN 0.453 nan 8.270 nan 0.000 0.464 174 T N 1.353 116.016 114.554 0.181 0.000 2.870 174 T HA 0.046 4.396 4.350 0.000 0.000 0.300 174 T C -0.577 174.110 174.700 -0.021 0.000 0.989 174 T CA 0.301 62.369 62.100 -0.054 0.000 1.139 174 T CB 0.664 69.460 68.868 -0.119 0.000 0.920 174 T HN 0.519 nan 8.240 nan 0.000 0.537 175 D N 1.569 121.932 120.400 -0.061 0.000 2.249 175 D HA 0.255 4.895 4.640 0.000 0.000 0.246 175 D C 1.073 177.356 176.300 -0.028 0.000 1.114 175 D CA -0.453 53.544 54.000 -0.005 0.000 0.854 175 D CB 0.837 41.653 40.800 0.028 0.000 1.132 175 D HN 0.517 nan 8.370 nan 0.000 0.461 176 T N 0.511 115.063 114.554 -0.004 0.000 3.145 176 T HA 0.372 4.722 4.350 0.000 0.000 0.255 176 T C 1.092 175.795 174.700 0.005 0.000 1.039 176 T CA -0.421 61.675 62.100 -0.007 0.000 0.928 176 T CB 0.293 69.160 68.868 -0.001 0.000 1.029 176 T HN 0.279 nan 8.240 nan 0.000 0.554 177 G N 0.899 109.707 108.800 0.014 0.000 2.485 177 G HA2 0.364 4.324 3.960 0.000 0.000 0.260 177 G HA3 0.364 4.324 3.960 0.000 0.000 0.260 177 G C -0.234 174.676 174.900 0.017 0.000 1.459 177 G CA -0.746 44.367 45.100 0.022 0.000 1.060 177 G HN 0.264 nan 8.290 nan 0.000 0.546 178 E N 1.875 122.089 120.200 0.023 0.000 2.493 178 E HA 0.066 4.416 4.350 0.000 0.000 0.255 178 E C -1.784 174.827 176.600 0.017 0.000 0.999 178 E CA -0.887 55.526 56.400 0.022 0.000 0.934 178 E CB 0.656 30.372 29.700 0.028 0.000 0.940 178 E HN 0.176 nan 8.360 nan 0.000 0.473 179 P HA -0.012 nan 4.420 nan 0.000 0.267 179 P C 0.341 177.648 177.300 0.012 0.000 1.205 179 P CA 0.225 63.329 63.100 0.006 0.000 0.765 179 P CB 0.425 32.127 31.700 0.002 0.000 0.828 180 M N 0.564 120.170 119.600 0.010 0.000 2.404 180 M HA 0.313 4.793 4.480 0.000 0.000 0.271 180 M C 1.128 177.428 176.300 0.001 0.000 1.128 180 M CA 0.276 55.583 55.300 0.011 0.000 0.982 180 M CB -0.026 32.582 32.600 0.013 0.000 1.445 180 M HN 0.457 nan 8.290 nan 0.000 0.495 181 G N 2.412 111.210 108.800 -0.003 0.000 5.266 181 G HA2 -0.331 3.629 3.960 0.000 0.000 0.262 181 G HA3 -0.331 3.629 3.960 0.000 0.000 0.262 181 G C 0.241 175.125 174.900 -0.026 0.000 1.359 181 G CA 0.666 45.758 45.100 -0.014 0.000 0.955 181 G HN 0.668 nan 8.290 nan 0.000 0.754 182 R N -0.024 120.453 120.500 -0.039 0.000 2.633 182 R HA 0.550 4.890 4.340 0.000 0.000 0.255 182 R C -0.025 176.235 176.300 -0.067 0.000 1.106 182 R CA 0.703 56.769 56.100 -0.057 0.000 0.959 182 R CB 0.822 31.069 30.300 -0.087 0.000 1.259 182 R HN 2.347 nan 8.270 nan 0.000 0.453 183 G N 0.893 109.659 108.800 -0.057 0.000 2.293 183 G HA2 0.038 3.998 3.960 0.000 0.000 0.282 183 G HA3 0.038 3.998 3.960 0.000 0.000 0.282 183 G C -1.529 173.350 174.900 -0.034 0.000 1.299 183 G CA -0.458 44.604 45.100 -0.064 0.000 1.018 183 G HN 0.567 nan 8.290 nan 0.000 0.478 184 T N 0.316 114.844 114.554 -0.043 0.000 2.912 184 T HA 0.647 4.997 4.350 0.000 0.000 0.299 184 T C -0.705 173.982 174.700 -0.022 0.000 1.052 184 T CA -0.588 61.493 62.100 -0.031 0.000 0.996 184 T CB 2.015 70.848 68.868 -0.059 0.000 1.070 184 T HN 0.713 nan 8.240 nan 0.000 0.465 185 K N 2.478 122.877 120.400 -0.002 0.000 2.502 185 K HA 0.622 4.942 4.320 0.000 0.000 0.254 185 K C -1.466 175.149 176.600 0.026 0.000 0.947 185 K CA -0.612 55.676 56.287 0.002 0.000 0.834 185 K CB 1.158 33.664 32.500 0.010 0.000 1.112 185 K HN 0.366 nan 8.250 nan 0.000 0.427 186 V N 6.779 126.705 119.914 0.020 0.000 2.311 186 V HA 0.330 4.450 4.120 0.000 0.000 0.275 186 V C -0.061 176.040 176.094 0.012 0.000 1.022 186 V CA -0.657 61.677 62.300 0.056 0.000 0.830 186 V CB 0.832 32.699 31.823 0.073 0.000 1.012 186 V HN 0.689 nan 8.190 nan 0.000 0.452 187 I N 6.389 126.970 120.570 0.020 0.000 2.291 187 I HA 0.322 4.492 4.170 0.000 0.000 0.290 187 I C -0.229 175.800 176.117 -0.148 0.000 1.050 187 I CA -0.185 61.062 61.300 -0.087 0.000 1.245 187 I CB 0.817 38.760 38.000 -0.096 0.000 1.405 187 I HN 0.366 nan 8.210 nan 0.000 0.478 188 L N 6.857 127.970 121.223 -0.184 0.000 2.261 188 L HA 0.289 4.629 4.340 0.000 0.000 0.289 188 L C -0.307 176.421 176.870 -0.237 0.000 1.059 188 L CA -0.561 54.164 54.840 -0.191 0.000 0.816 188 L CB -0.067 41.874 42.059 -0.196 0.000 1.191 188 L HN 0.530 nan 8.230 nan 0.000 0.431 189 H N 3.986 123.022 119.070 -0.057 0.000 2.969 189 H HA 0.299 4.856 4.556 0.000 0.000 0.269 189 H C -0.103 175.194 175.328 -0.051 0.000 1.223 189 H CA -0.359 55.673 56.048 -0.027 0.000 1.400 189 H CB 0.266 30.030 29.762 0.003 0.000 1.500 189 H HN 0.423 nan 8.280 nan 0.000 0.486 190 L N 2.718 123.947 121.223 0.010 0.000 2.483 190 L HA 0.032 4.372 4.340 0.000 0.000 0.276 190 L C 0.696 177.578 176.870 0.019 0.000 1.213 190 L CA 0.115 54.945 54.840 -0.017 0.000 0.843 190 L CB 0.364 42.419 42.059 -0.007 0.000 1.107 190 L HN 0.524 nan 8.230 nan 0.000 0.487 191 K N 1.605 122.008 120.400 0.005 0.000 2.258 191 K HA -0.018 4.302 4.320 0.000 0.000 0.264 191 K C 0.941 177.559 176.600 0.030 0.000 1.007 191 K CA -0.188 56.114 56.287 0.026 0.000 0.941 191 K CB 0.750 33.265 32.500 0.026 0.000 0.966 191 K HN 0.537 nan 8.250 nan 0.000 0.480 192 E N 1.557 121.776 120.200 0.032 0.000 2.171 192 E HA -0.245 4.105 4.350 0.000 0.000 0.197 192 E C 0.713 177.326 176.600 0.022 0.000 0.997 192 E CA 1.779 58.195 56.400 0.028 0.000 0.810 192 E CB 0.160 29.877 29.700 0.027 0.000 0.738 192 E HN 0.608 nan 8.360 nan 0.000 0.467 193 D N -0.729 119.687 120.400 0.026 0.000 2.325 193 D HA -0.062 4.578 4.640 0.000 0.000 0.225 193 D C 0.451 176.761 176.300 0.017 0.000 1.096 193 D CA 0.118 54.130 54.000 0.020 0.000 0.844 193 D CB 0.284 41.102 40.800 0.030 0.000 0.925 193 D HN 0.090 nan 8.370 nan 0.000 0.513 194 Q N 0.184 120.000 119.800 0.027 0.000 2.141 194 Q HA 0.094 4.434 4.340 0.000 0.000 0.248 194 Q C 1.081 177.099 176.000 0.031 0.000 0.834 194 Q CA 0.174 56.011 55.803 0.057 0.000 1.096 194 Q CB 0.633 29.449 28.738 0.128 0.000 1.189 194 Q HN 0.436 nan 8.270 nan 0.000 0.471 195 T N -2.441 112.103 114.554 -0.017 0.000 3.113 195 T HA -0.125 4.225 4.350 0.000 0.000 0.263 195 T C 1.452 176.109 174.700 -0.072 0.000 1.143 195 T CA 0.990 63.081 62.100 -0.016 0.000 1.090 195 T CB -0.007 68.856 68.868 -0.008 0.000 0.922 195 T HN 0.508 nan 8.240 nan 0.000 0.521 196 E N 0.275 120.351 120.200 -0.207 0.000 2.265 196 E HA -0.203 4.148 4.350 0.000 0.000 0.196 196 E C 0.886 177.310 176.600 -0.292 0.000 0.996 196 E CA 0.858 57.082 56.400 -0.293 0.000 0.832 196 E CB -0.699 28.739 29.700 -0.436 0.000 0.756 196 E HN 0.638 nan 8.360 nan 0.000 0.491 197 Y N 0.707 121.043 120.300 0.061 0.000 2.553 197 Y HA 0.168 4.718 4.550 0.000 0.000 0.303 197 Y C 1.505 177.451 175.900 0.078 0.000 1.194 197 Y CA 0.331 58.497 58.100 0.109 0.000 1.305 197 Y CB 0.063 38.635 38.460 0.185 0.000 1.045 197 Y HN 0.065 nan 8.280 nan 0.000 0.514 198 L N -0.901 120.389 121.223 0.113 0.000 2.664 198 L HA 0.147 4.487 4.340 0.000 0.000 0.233 198 L C 0.426 177.328 176.870 0.055 0.000 1.113 198 L CA 0.045 54.933 54.840 0.080 0.000 0.896 198 L CB 0.229 42.318 42.059 0.049 0.000 1.163 198 L HN -0.070 nan 8.230 nan 0.000 0.497 199 E N 1.091 121.312 120.200 0.036 0.000 2.289 199 E HA -0.019 4.331 4.350 0.000 0.000 0.278 199 E C 0.580 177.201 176.600 0.036 0.000 1.032 199 E CA 0.064 56.476 56.400 0.020 0.000 0.854 199 E CB 1.730 31.423 29.700 -0.010 0.000 1.046 199 E HN 0.157 nan 8.360 nan 0.000 0.409 200 E N 4.128 124.348 120.200 0.032 0.000 2.049 200 E HA -0.278 4.072 4.350 0.000 0.000 0.198 200 E C 1.799 178.416 176.600 0.028 0.000 1.007 200 E CA 1.706 58.127 56.400 0.035 0.000 0.809 200 E CB 0.118 29.835 29.700 0.028 0.000 0.749 200 E HN 0.482 nan 8.360 nan 0.000 0.450 201 R N 0.139 120.648 120.500 0.015 0.000 2.105 201 R HA -0.164 4.176 4.340 0.000 0.000 0.239 201 R C 2.362 178.671 176.300 0.014 0.000 1.135 201 R CA 1.579 57.684 56.100 0.008 0.000 0.967 201 R CB -0.438 29.862 30.300 -0.000 0.000 0.861 201 R HN -0.016 nan 8.270 nan 0.000 0.442 202 R N 1.453 121.964 120.500 0.019 0.000 2.062 202 R HA 0.065 4.405 4.340 0.000 0.000 0.229 202 R C 2.176 178.525 176.300 0.081 0.000 1.128 202 R CA 1.567 57.688 56.100 0.035 0.000 0.960 202 R CB -0.539 29.761 30.300 -0.000 0.000 0.855 202 R HN 0.360 nan 8.270 nan 0.000 0.432 203 I N 0.670 121.295 120.570 0.092 0.000 2.163 203 I HA -0.302 3.868 4.170 0.000 0.000 0.243 203 I C 2.468 178.611 176.117 0.043 0.000 1.085 203 I CA 1.681 63.036 61.300 0.092 0.000 1.347 203 I CB -0.396 37.655 38.000 0.086 0.000 1.044 203 I HN 0.235 nan 8.210 nan 0.000 0.408 204 K N 1.046 121.464 120.400 0.029 0.000 2.063 204 K HA -0.282 4.038 4.320 0.000 0.000 0.208 204 K C 2.152 178.748 176.600 -0.008 0.000 1.048 204 K CA 1.945 58.236 56.287 0.007 0.000 0.928 204 K CB -0.129 32.373 32.500 0.004 0.000 0.713 204 K HN 0.334 nan 8.250 nan 0.000 0.442 205 E N 0.578 120.778 120.200 0.000 0.000 2.051 205 E HA -0.208 4.142 4.350 0.000 0.000 0.192 205 E C 1.973 178.560 176.600 -0.022 0.000 0.991 205 E CA 1.485 57.877 56.400 -0.014 0.000 0.799 205 E CB -0.112 29.587 29.700 -0.001 0.000 0.748 205 E HN 0.394 nan 8.360 nan 0.000 0.449 206 I N 0.618 121.201 120.570 0.021 0.000 2.226 206 I HA -0.235 3.935 4.170 0.000 0.000 0.245 206 I C 2.445 178.572 176.117 0.017 0.000 1.100 206 I CA 0.590 61.920 61.300 0.051 0.000 1.374 206 I CB -0.156 37.887 38.000 0.072 0.000 1.057 206 I HN 0.058 nan 8.210 nan 0.000 0.413 207 V N 1.055 120.959 119.914 -0.017 0.000 2.295 207 V HA -0.273 3.847 4.120 0.000 0.000 0.246 207 V C 2.440 178.491 176.094 -0.072 0.000 1.049 207 V CA 1.827 64.105 62.300 -0.036 0.000 1.024 207 V CB -0.669 31.135 31.823 -0.032 0.000 0.648 207 V HN 0.388 nan 8.190 nan 0.000 0.447 208 K N 0.008 120.355 120.400 -0.088 0.000 2.097 208 K HA -0.218 4.103 4.320 0.000 0.000 0.206 208 K C 2.269 178.760 176.600 -0.180 0.000 1.049 208 K CA 1.433 57.640 56.287 -0.133 0.000 0.933 208 K CB -0.189 32.246 32.500 -0.108 0.000 0.717 208 K HN 0.368 nan 8.250 nan 0.000 0.442 209 K N 0.365 120.644 120.400 -0.202 0.000 2.062 209 K HA -0.142 4.178 4.320 0.000 0.000 0.205 209 K C 1.277 177.622 176.600 -0.425 0.000 1.051 209 K CA 1.542 57.617 56.287 -0.354 0.000 0.941 209 K CB 0.095 32.294 32.500 -0.502 0.000 0.719 209 K HN 0.299 nan 8.250 nan 0.000 0.440 210 H N -2.073 116.954 119.070 -0.072 0.000 2.885 210 H HA 0.236 4.792 4.556 0.000 0.000 0.260 210 H C 0.217 175.510 175.328 -0.058 0.000 0.985 210 H CA 0.098 56.111 56.048 -0.058 0.000 1.210 210 H CB 1.194 30.916 29.762 -0.066 0.000 1.466 210 H HN 0.003 nan 8.280 nan 0.000 0.493 211 S N 1.395 117.104 115.700 0.016 0.000 2.843 211 S HA -0.046 4.425 4.470 0.000 0.000 0.249 211 S C 1.592 176.143 174.600 -0.081 0.000 1.047 211 S CA -0.397 57.799 58.200 -0.006 0.000 1.042 211 S CB 0.526 63.723 63.200 -0.005 0.000 0.936 211 S HN 0.398 nan 8.310 nan 0.000 0.531 212 Q N 0.763 120.431 119.800 -0.219 0.000 2.291 212 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 212 Q C 0.356 176.068 176.000 -0.481 0.000 0.976 212 Q CA 1.565 57.119 55.803 -0.416 0.000 0.875 212 Q CB -0.607 27.745 28.738 -0.643 0.000 0.927 212 Q HN 0.581 nan 8.270 nan 0.000 0.450 213 F N 0.745 120.691 119.950 -0.006 0.000 2.678 213 F HA 0.325 4.852 4.527 0.000 0.000 0.305 213 F C 0.753 176.544 175.800 -0.015 0.000 1.090 213 F CA -1.230 56.761 58.000 -0.013 0.000 1.272 213 F CB 0.306 39.296 39.000 -0.016 0.000 1.060 213 F HN -0.121 nan 8.300 nan 0.000 0.576 214 I N 1.221 121.861 120.570 0.117 0.000 2.821 214 I HA -0.090 4.080 4.170 0.000 0.000 0.294 214 I C 1.669 177.816 176.117 0.050 0.000 1.210 214 I CA 0.512 61.869 61.300 0.096 0.000 1.430 214 I CB -0.106 37.952 38.000 0.096 0.000 1.356 214 I HN 0.250 nan 8.210 nan 0.000 0.563 215 G N 6.768 115.545 108.800 -0.039 0.000 3.234 215 G HA2 0.027 3.987 3.960 0.000 0.000 0.221 215 G HA3 0.027 3.987 3.960 0.000 0.000 0.221 215 G C -0.128 174.472 174.900 -0.500 0.000 1.229 215 G CA 0.138 45.089 45.100 -0.248 0.000 0.909 215 G HN 0.515 nan 8.290 nan 0.000 0.510 216 Y N -1.255 119.070 120.300 0.042 0.000 2.524 216 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 216 Y C -2.330 173.602 175.900 0.054 0.000 1.005 216 Y CA -2.701 55.428 58.100 0.049 0.000 1.025 216 Y CB 1.917 40.405 38.460 0.047 0.000 1.275 216 Y HN -0.111 nan 8.280 nan 0.000 0.460 217 P HA 0.198 nan 4.420 nan 0.000 0.267 217 P C -0.787 176.595 177.300 0.137 0.000 1.209 217 P CA 0.432 63.618 63.100 0.143 0.000 0.763 217 P CB 0.399 32.179 31.700 0.133 0.000 0.816 218 I N 2.907 123.529 120.570 0.087 0.000 2.355 218 I HA 0.213 4.383 4.170 0.000 0.000 0.288 218 I C 0.075 176.227 176.117 0.058 0.000 0.999 218 I CA -0.213 61.129 61.300 0.069 0.000 1.163 218 I CB 1.438 39.466 38.000 0.046 0.000 1.316 218 I HN 0.167 nan 8.210 nan 0.000 0.454 219 T N 7.174 121.773 114.554 0.076 0.000 2.772 219 T HA 0.344 4.694 4.350 0.000 0.000 0.288 219 T C -0.405 174.416 174.700 0.202 0.000 0.994 219 T CA -0.378 61.795 62.100 0.121 0.000 0.951 219 T CB 1.255 70.209 68.868 0.144 0.000 0.933 219 T HN 0.214 nan 8.240 nan 0.000 0.447 220 L N 5.518 126.837 121.223 0.161 0.000 2.268 220 L HA 0.512 4.852 4.340 0.000 0.000 0.289 220 L C -0.898 176.136 176.870 0.274 0.000 1.064 220 L CA -0.558 54.386 54.840 0.173 0.000 0.824 220 L CB -0.696 41.416 42.059 0.088 0.000 1.202 220 L HN 0.391 nan 8.230 nan 0.000 0.433 221 F N 4.427 124.369 119.950 -0.013 0.000 2.450 221 F HA 0.384 4.911 4.527 0.000 0.000 0.339 221 F C 0.739 176.536 175.800 -0.004 0.000 1.146 221 F CA -0.228 57.764 58.000 -0.012 0.000 1.267 221 F CB 0.798 39.791 39.000 -0.011 0.000 1.178 221 F HN 0.408 nan 8.300 nan 0.000 0.585 222 V N -0.824 119.171 119.914 0.134 0.000 3.096 222 V HA 0.681 4.801 4.120 0.000 0.000 0.319 222 V C -0.425 175.714 176.094 0.075 0.000 1.103 222 V CA -1.007 61.340 62.300 0.077 0.000 1.016 222 V CB 1.780 33.618 31.823 0.025 0.000 1.090 222 V HN 0.748 nan 8.190 nan 0.000 0.449 223 E N 0.000 120.233 120.200 0.054 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.429 56.400 0.048 0.000 0.976 223 E CB 0.000 29.728 29.700 0.047 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440