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 3inx_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 0.000 176.057 176.094 -0.062 0.000 1.182 17 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 17 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 18 E N 1.836 121.999 120.200 -0.062 0.000 2.179 18 E HA 0.695 5.045 4.350 -0.001 0.000 0.275 18 E C -0.743 175.593 176.600 -0.441 0.000 0.945 18 E CA -0.631 55.601 56.400 -0.280 0.000 0.792 18 E CB 2.283 31.823 29.700 -0.268 0.000 1.125 18 E HN 0.654 nan 8.360 nan 0.000 0.397 19 T N 2.978 117.131 114.554 -0.667 0.000 2.797 19 T HA 0.508 4.858 4.350 -0.001 0.000 0.279 19 T C -0.883 173.225 174.700 -0.987 0.000 0.991 19 T CA -0.511 61.216 62.100 -0.622 0.000 0.979 19 T CB 0.281 68.922 68.868 -0.379 0.000 0.943 19 T HN 0.205 nan 8.240 nan 0.000 0.444 20 F N 0.946 120.443 119.950 -0.754 0.000 2.593 20 F HA 0.722 5.249 4.527 -0.001 0.000 0.320 20 F C 0.347 175.657 175.800 -0.817 0.000 1.060 20 F CA -1.375 56.111 58.000 -0.857 0.000 0.940 20 F CB 1.378 39.550 39.000 -1.380 0.000 1.268 20 F HN 0.590 nan 8.300 nan 0.000 0.475 21 A N 1.657 124.328 122.820 -0.249 0.000 2.301 21 A HA 0.644 4.963 4.320 -0.001 0.000 0.298 21 A C -0.838 176.787 177.584 0.069 0.000 1.185 21 A CA -0.434 51.541 52.037 -0.103 0.000 0.830 21 A CB -0.078 18.920 19.000 -0.005 0.000 1.112 21 A HN 0.520 nan 8.150 nan 0.000 0.508 22 F N 0.966 121.095 119.950 0.297 0.000 2.589 22 F HA 0.060 4.586 4.527 -0.001 0.000 0.352 22 F C 1.514 177.422 175.800 0.180 0.000 1.168 22 F CA 0.893 59.099 58.000 0.344 0.000 1.353 22 F CB 0.480 39.626 39.000 0.243 0.000 1.116 22 F HN 0.599 nan 8.300 nan 0.000 0.608 23 Q N 1.411 121.439 119.800 0.380 0.000 2.349 23 Q HA 0.115 4.455 4.340 -0.001 0.000 0.287 23 Q C 1.177 177.270 176.000 0.154 0.000 1.044 23 Q CA 0.207 56.133 55.803 0.204 0.000 0.918 23 Q CB 0.627 29.456 28.738 0.151 0.000 1.242 23 Q HN 0.856 nan 8.270 nan 0.000 0.405 24 A N 3.296 126.173 122.820 0.095 0.000 1.917 24 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 24 A C 1.868 179.458 177.584 0.011 0.000 1.182 24 A CA 2.030 54.100 52.037 0.055 0.000 0.633 24 A CB -0.492 18.529 19.000 0.034 0.000 0.819 24 A HN 0.922 nan 8.150 nan 0.000 0.448 25 E N 0.207 120.407 120.200 -0.000 0.000 2.150 25 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 25 E C 1.902 178.441 176.600 -0.101 0.000 0.985 25 E CA 1.406 57.781 56.400 -0.042 0.000 0.814 25 E CB -0.531 29.150 29.700 -0.031 0.000 0.752 25 E HN 0.692 nan 8.360 nan 0.000 0.466 26 I N 1.553 122.056 120.570 -0.112 0.000 2.406 26 I HA -0.130 4.040 4.170 -0.001 0.000 0.249 26 I C 2.731 178.620 176.117 -0.379 0.000 1.122 26 I CA 0.839 61.957 61.300 -0.304 0.000 1.431 26 I CB -0.326 37.507 38.000 -0.279 0.000 1.087 26 I HN 0.104 nan 8.210 nan 0.000 0.424 27 A N 0.336 123.047 122.820 -0.182 0.000 1.908 27 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 27 A C 2.321 179.812 177.584 -0.155 0.000 1.181 27 A CA 1.955 53.900 52.037 -0.152 0.000 0.627 27 A CB -0.741 18.278 19.000 0.033 0.000 0.818 27 A HN 0.497 nan 8.150 nan 0.000 0.445 28 Q N -0.943 118.787 119.800 -0.118 0.000 2.084 28 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 28 Q C 2.008 177.926 176.000 -0.137 0.000 0.978 28 Q CA 1.746 57.486 55.803 -0.106 0.000 0.844 28 Q CB -0.257 28.430 28.738 -0.084 0.000 0.898 28 Q HN 0.565 nan 8.270 nan 0.000 0.426 29 L N 0.359 121.474 121.223 -0.181 0.000 2.012 29 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 29 L C 2.171 178.939 176.870 -0.170 0.000 1.073 29 L CA 1.881 56.617 54.840 -0.173 0.000 0.748 29 L CB -0.399 41.525 42.059 -0.225 0.000 0.891 29 L HN 0.326 nan 8.230 nan 0.000 0.431 30 M N -1.298 118.135 119.600 -0.278 0.000 2.117 30 M HA -0.203 4.277 4.480 -0.001 0.000 0.262 30 M C 2.249 178.464 176.300 -0.141 0.000 1.065 30 M CA 1.943 57.092 55.300 -0.251 0.000 1.114 30 M CB -0.446 31.881 32.600 -0.455 0.000 1.361 30 M HN 0.249 nan 8.290 nan 0.000 0.408 31 S N 0.996 116.620 115.700 -0.126 0.000 2.382 31 S HA -0.125 4.345 4.470 -0.001 0.000 0.228 31 S C 1.819 176.393 174.600 -0.043 0.000 1.027 31 S CA 1.142 59.303 58.200 -0.066 0.000 0.991 31 S CB -0.462 62.704 63.200 -0.056 0.000 0.823 31 S HN 0.468 nan 8.310 nan 0.000 0.469 32 L N 1.269 122.454 121.223 -0.062 0.000 2.046 32 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 32 L C 2.010 178.867 176.870 -0.023 0.000 1.077 32 L CA 1.410 56.216 54.840 -0.056 0.000 0.747 32 L CB -0.281 41.715 42.059 -0.105 0.000 0.896 32 L HN 0.268 nan 8.230 nan 0.000 0.432 33 I N -0.038 120.532 120.570 0.000 0.000 2.226 33 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 33 I C 2.335 178.493 176.117 0.068 0.000 1.100 33 I CA 1.594 62.923 61.300 0.048 0.000 1.374 33 I CB -0.204 37.857 38.000 0.101 0.000 1.057 33 I HN 0.286 nan 8.210 nan 0.000 0.413 34 I N 0.527 121.131 120.570 0.057 0.000 2.353 34 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 34 I C 1.843 178.002 176.117 0.069 0.000 1.119 34 I CA 1.085 62.429 61.300 0.074 0.000 1.417 34 I CB -0.310 37.727 38.000 0.061 0.000 1.078 34 I HN 0.285 nan 8.210 nan 0.000 0.421 35 N N -0.239 118.492 118.700 0.051 0.000 2.405 35 N HA 0.030 4.770 4.740 -0.001 0.000 0.175 35 N C 0.494 176.057 175.510 0.088 0.000 1.051 35 N CA 0.410 53.496 53.050 0.061 0.000 0.899 35 N CB 0.005 38.513 38.487 0.034 0.000 1.000 35 N HN 0.155 nan 8.380 nan 0.000 0.451 36 T N 1.589 116.190 114.554 0.078 0.000 2.901 36 T HA 0.071 4.420 4.350 -0.001 0.000 0.301 36 T C -0.146 174.665 174.700 0.184 0.000 1.012 36 T CA -0.313 61.851 62.100 0.107 0.000 1.135 36 T CB 0.407 69.301 68.868 0.044 0.000 0.936 36 T HN 0.002 nan 8.240 nan 0.000 0.539 37 F N 4.972 124.978 119.950 0.093 0.000 2.472 37 F HA 0.427 4.953 4.527 -0.001 0.000 0.364 37 F C -0.605 175.314 175.800 0.198 0.000 1.090 37 F CA -0.958 57.110 58.000 0.113 0.000 1.188 37 F CB 0.025 39.067 39.000 0.071 0.000 1.105 37 F HN 0.564 nan 8.300 nan 0.000 0.536 38 Y N 4.751 124.629 120.300 -0.702 0.000 2.264 38 Y HA 0.222 4.771 4.550 -0.001 0.000 0.321 38 Y C -0.185 175.435 175.900 -0.467 0.000 1.199 38 Y CA -0.618 57.205 58.100 -0.463 0.000 1.175 38 Y CB 0.964 39.330 38.460 -0.156 0.000 1.213 38 Y HN 0.496 nan 8.280 nan 0.000 0.414 39 S N 2.996 118.133 115.700 -0.939 0.000 2.461 39 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 39 S C 0.894 175.160 174.600 -0.557 0.000 1.005 39 S CA 0.753 58.574 58.200 -0.631 0.000 0.942 39 S CB -0.159 62.804 63.200 -0.396 0.000 0.776 39 S HN 0.642 nan 8.310 nan 0.000 0.514 40 N N 2.099 120.226 118.700 -0.955 0.000 3.115 40 N HA 0.101 4.841 4.740 -0.001 0.000 0.305 40 N C 0.741 176.103 175.510 -0.247 0.000 1.305 40 N CA 0.044 52.773 53.050 -0.535 0.000 1.154 40 N CB -0.211 38.033 38.487 -0.406 0.000 1.454 40 N HN 0.260 nan 8.380 nan 0.000 0.551 41 K N -0.049 120.294 120.400 -0.094 0.000 2.211 41 K HA -0.153 4.167 4.320 -0.001 0.000 0.203 41 K C 1.434 178.154 176.600 0.200 0.000 1.050 41 K CA 1.057 57.416 56.287 0.119 0.000 0.945 41 K CB 0.123 32.684 32.500 0.102 0.000 0.732 41 K HN 0.601 nan 8.250 nan 0.000 0.451 42 E N 1.707 122.020 120.200 0.189 0.000 2.331 42 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 42 E C 1.707 178.226 176.600 -0.136 0.000 1.008 42 E CA 1.199 57.678 56.400 0.132 0.000 0.843 42 E CB -0.650 29.214 29.700 0.273 0.000 0.761 42 E HN 0.451 nan 8.360 nan 0.000 0.507 43 I N -0.052 120.462 120.570 -0.094 0.000 2.916 43 I HA -0.104 4.066 4.170 -0.001 0.000 0.267 43 I C 2.223 178.188 176.117 -0.253 0.000 1.263 43 I CA 0.634 61.772 61.300 -0.270 0.000 1.471 43 I CB -1.046 36.852 38.000 -0.171 0.000 1.089 43 I HN 0.159 nan 8.210 nan 0.000 0.468 44 F N 0.859 120.700 119.950 -0.182 0.000 2.154 44 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 44 F C 1.926 177.605 175.800 -0.202 0.000 1.087 44 F CA 1.506 59.383 58.000 -0.204 0.000 1.274 44 F CB -1.138 37.707 39.000 -0.259 0.000 1.009 44 F HN 0.193 nan 8.300 nan 0.000 0.485 45 L N 1.194 121.442 121.223 -1.625 0.000 2.056 45 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 45 L C 2.813 179.386 176.870 -0.494 0.000 1.078 45 L CA 1.790 55.923 54.840 -1.179 0.000 0.749 45 L CB -0.977 40.395 42.059 -1.144 0.000 0.901 45 L HN 0.313 nan 8.230 nan 0.000 0.433 46 R N -0.619 119.642 120.500 -0.398 0.000 2.091 46 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 46 R C 1.944 178.140 176.300 -0.173 0.000 1.136 46 R CA 1.680 57.648 56.100 -0.221 0.000 0.959 46 R CB -0.168 29.979 30.300 -0.256 0.000 0.856 46 R HN 0.415 nan 8.270 nan 0.000 0.437 47 E N 0.701 120.788 120.200 -0.189 0.000 2.106 47 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 47 E C 2.146 178.691 176.600 -0.092 0.000 0.984 47 E CA 0.944 57.272 56.400 -0.119 0.000 0.806 47 E CB -0.135 29.503 29.700 -0.103 0.000 0.750 47 E HN 0.447 nan 8.360 nan 0.000 0.458 48 L N 0.348 121.505 121.223 -0.110 0.000 2.072 48 L HA -0.052 4.288 4.340 -0.001 0.000 0.205 48 L C 2.555 179.389 176.870 -0.060 0.000 1.079 48 L CA 0.644 55.445 54.840 -0.066 0.000 0.752 48 L CB -0.371 41.656 42.059 -0.053 0.000 0.906 48 L HN 0.050 nan 8.230 nan 0.000 0.436 49 I N -0.590 119.930 120.570 -0.083 0.000 2.208 49 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 49 I C 2.875 178.977 176.117 -0.025 0.000 1.097 49 I CA 1.440 62.710 61.300 -0.049 0.000 1.363 49 I CB -0.269 37.700 38.000 -0.051 0.000 1.051 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 S N 1.103 116.783 115.700 -0.034 0.000 2.368 50 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 50 S C 1.894 176.481 174.600 -0.021 0.000 1.030 50 S CA 1.794 59.984 58.200 -0.017 0.000 0.999 50 S CB -0.286 62.894 63.200 -0.033 0.000 0.844 50 S HN 0.396 nan 8.310 nan 0.000 0.459 51 N N 1.364 120.044 118.700 -0.034 0.000 2.069 51 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 51 N C 2.003 177.481 175.510 -0.054 0.000 1.031 51 N CA 1.553 54.579 53.050 -0.040 0.000 0.852 51 N CB -0.940 37.530 38.487 -0.028 0.000 1.018 51 N HN 0.375 nan 8.380 nan 0.000 0.423 52 S N 0.035 115.703 115.700 -0.054 0.000 2.359 52 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 52 S C 2.095 176.627 174.600 -0.113 0.000 1.035 52 S CA 1.328 59.477 58.200 -0.085 0.000 1.018 52 S CB -0.498 62.659 63.200 -0.071 0.000 0.876 52 S HN 0.413 nan 8.310 nan 0.000 0.448 53 S N 1.163 116.839 115.700 -0.040 0.000 2.370 53 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 53 S C 1.467 176.081 174.600 0.023 0.000 1.033 53 S CA 1.531 59.752 58.200 0.036 0.000 1.011 53 S CB -0.587 62.715 63.200 0.169 0.000 0.852 53 S HN 0.390 nan 8.310 nan 0.000 0.457 54 D N 1.268 121.666 120.400 -0.002 0.000 2.117 54 D HA 0.014 4.654 4.640 -0.001 0.000 0.197 54 D C 2.208 178.479 176.300 -0.049 0.000 0.987 54 D CA 1.309 55.301 54.000 -0.014 0.000 0.829 54 D CB -0.644 40.137 40.800 -0.031 0.000 0.961 54 D HN 0.488 nan 8.370 nan 0.000 0.460 55 A N 0.380 123.148 122.820 -0.087 0.000 1.898 55 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 55 A C 2.350 179.847 177.584 -0.144 0.000 1.181 55 A CA 0.848 52.820 52.037 -0.107 0.000 0.620 55 A CB -0.728 18.201 19.000 -0.119 0.000 0.819 55 A HN 0.199 nan 8.150 nan 0.000 0.442 56 L N -0.511 120.562 121.223 -0.250 0.000 2.046 56 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 56 L C 2.149 178.931 176.870 -0.147 0.000 1.077 56 L CA 1.421 56.018 54.840 -0.405 0.000 0.747 56 L CB -0.634 40.773 42.059 -1.088 0.000 0.896 56 L HN 0.278 nan 8.230 nan 0.000 0.432 57 D N 0.253 120.661 120.400 0.013 0.000 2.133 57 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 57 D C 2.198 178.559 176.300 0.101 0.000 0.997 57 D CA 1.259 55.350 54.000 0.152 0.000 0.840 57 D CB -0.063 40.814 40.800 0.129 0.000 0.947 57 D HN 0.256 nan 8.370 nan 0.000 0.452 58 K N -0.092 120.322 120.400 0.024 0.000 2.032 58 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 58 K C 2.165 178.795 176.600 0.050 0.000 1.048 58 K CA 0.633 56.934 56.287 0.023 0.000 0.927 58 K CB -0.208 32.282 32.500 -0.017 0.000 0.712 58 K HN 0.078 nan 8.250 nan 0.000 0.441 59 I N 1.435 122.003 120.570 -0.004 0.000 2.315 59 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 59 I C 2.391 178.525 176.117 0.028 0.000 1.117 59 I CA 1.243 62.532 61.300 -0.018 0.000 1.404 59 I CB -0.155 37.796 38.000 -0.082 0.000 1.071 59 I HN 0.049 nan 8.210 nan 0.000 0.419 60 R N -0.939 119.599 120.500 0.062 0.000 2.073 60 R HA -0.258 4.081 4.340 -0.001 0.000 0.234 60 R C 2.485 178.846 176.300 0.102 0.000 1.134 60 R CA 1.983 58.137 56.100 0.091 0.000 0.952 60 R CB -0.727 29.669 30.300 0.160 0.000 0.850 60 R HN 0.429 nan 8.270 nan 0.000 0.433 61 Y N 1.501 121.813 120.300 0.019 0.000 2.145 61 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 61 Y C 2.012 177.915 175.900 0.004 0.000 1.145 61 Y CA 2.130 60.238 58.100 0.013 0.000 1.148 61 Y CB 0.081 38.548 38.460 0.013 0.000 0.981 61 Y HN 0.212 nan 8.280 nan 0.000 0.507 62 E N -0.757 119.569 120.200 0.210 0.000 2.153 62 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 62 E C 2.281 178.898 176.600 0.028 0.000 0.988 62 E CA 1.332 57.801 56.400 0.116 0.000 0.811 62 E CB -0.257 29.495 29.700 0.087 0.000 0.746 62 E HN 0.541 nan 8.360 nan 0.000 0.466 63 S N 0.811 116.518 115.700 0.012 0.000 2.447 63 S HA -0.074 4.396 4.470 -0.001 0.000 0.233 63 S C 1.986 176.565 174.600 -0.035 0.000 1.006 63 S CA 0.408 58.600 58.200 -0.012 0.000 0.957 63 S CB -0.087 63.108 63.200 -0.009 0.000 0.773 63 S HN 0.119 nan 8.310 nan 0.000 0.507 64 L N 1.510 122.690 121.223 -0.072 0.000 2.141 64 L HA -0.006 4.334 4.340 -0.001 0.000 0.209 64 L C 2.443 179.259 176.870 -0.089 0.000 1.094 64 L CA 1.710 56.487 54.840 -0.105 0.000 0.763 64 L CB -1.852 40.088 42.059 -0.198 0.000 0.908 64 L HN 0.442 nan 8.230 nan 0.000 0.437 65 T N -1.587 112.922 114.554 -0.076 0.000 3.009 65 T HA -0.040 4.309 4.350 -0.001 0.000 0.258 65 T C 0.477 175.163 174.700 -0.022 0.000 1.063 65 T CA 0.522 62.595 62.100 -0.045 0.000 1.139 65 T CB 0.219 69.072 68.868 -0.024 0.000 0.890 65 T HN 0.094 nan 8.240 nan 0.000 0.471 66 D N 0.543 120.933 120.400 -0.017 0.000 2.363 66 D HA 0.287 4.927 4.640 -0.001 0.000 0.258 66 D C -2.361 173.932 176.300 -0.013 0.000 1.259 66 D CA -2.260 51.734 54.000 -0.009 0.000 0.921 66 D CB 1.619 42.420 40.800 0.001 0.000 1.201 66 D HN -0.089 nan 8.370 nan 0.000 0.524 67 P HA -0.114 nan 4.420 nan 0.000 0.223 67 P C 1.317 178.610 177.300 -0.013 0.000 1.144 67 P CA 0.853 63.944 63.100 -0.015 0.000 0.783 67 P CB 0.205 31.897 31.700 -0.014 0.000 0.771 68 S N -0.654 115.039 115.700 -0.011 0.000 2.481 68 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 68 S C 1.688 176.278 174.600 -0.017 0.000 0.996 68 S CA 0.619 58.812 58.200 -0.011 0.000 0.942 68 S CB -0.819 62.377 63.200 -0.006 0.000 0.768 68 S HN 0.144 nan 8.310 nan 0.000 0.520 69 K N 0.770 121.158 120.400 -0.020 0.000 2.360 69 K HA 0.097 4.417 4.320 -0.001 0.000 0.201 69 K C 1.182 177.755 176.600 -0.045 0.000 1.046 69 K CA 0.943 57.208 56.287 -0.036 0.000 0.940 69 K CB -0.360 32.119 32.500 -0.035 0.000 0.748 69 K HN 0.464 nan 8.250 nan 0.000 0.465 70 L N 0.472 121.676 121.223 -0.031 0.000 2.628 70 L HA 0.013 4.353 4.340 -0.001 0.000 0.229 70 L C 0.766 177.622 176.870 -0.023 0.000 1.137 70 L CA -0.137 54.685 54.840 -0.030 0.000 0.909 70 L CB 0.058 42.105 42.059 -0.019 0.000 1.137 70 L HN 0.002 nan 8.230 nan 0.000 0.470 71 D N 0.212 120.599 120.400 -0.022 0.000 2.218 71 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 71 D C 2.176 178.466 176.300 -0.017 0.000 0.976 71 D CA 1.538 55.529 54.000 -0.015 0.000 0.853 71 D CB 0.098 40.891 40.800 -0.012 0.000 0.939 71 D HN 0.319 nan 8.370 nan 0.000 0.481 72 S N -0.829 114.854 115.700 -0.028 0.000 2.603 72 S HA 0.349 4.818 4.470 -0.001 0.000 0.220 72 S C 0.979 175.561 174.600 -0.030 0.000 0.967 72 S CA 0.180 58.362 58.200 -0.030 0.000 0.920 72 S CB 0.401 63.575 63.200 -0.045 0.000 0.773 72 S HN 0.259 nan 8.310 nan 0.000 0.529 73 G N 0.470 109.254 108.800 -0.026 0.000 2.220 73 G HA2 0.148 4.108 3.960 -0.001 0.000 0.232 73 G HA3 0.148 4.108 3.960 -0.001 0.000 0.232 73 G C -0.269 174.618 174.900 -0.022 0.000 1.680 73 G CA -0.859 44.229 45.100 -0.019 0.000 0.922 73 G HN 0.068 nan 8.290 nan 0.000 0.723 74 K N -0.043 120.357 120.400 -0.000 0.000 2.314 74 K HA 0.076 4.395 4.320 -0.001 0.000 0.198 74 K C 0.679 177.290 176.600 0.019 0.000 1.045 74 K CA 0.501 56.793 56.287 0.007 0.000 0.988 74 K CB 0.212 32.723 32.500 0.018 0.000 0.783 74 K HN 0.552 nan 8.250 nan 0.000 0.484 75 E N 1.233 121.453 120.200 0.033 0.000 2.376 75 E HA 0.080 4.429 4.350 -0.001 0.000 0.266 75 E C -0.809 175.767 176.600 -0.040 0.000 1.009 75 E CA 0.288 56.735 56.400 0.079 0.000 0.902 75 E CB 0.545 30.372 29.700 0.210 0.000 0.972 75 E HN 0.080 nan 8.360 nan 0.000 0.439 76 L N 5.893 127.128 121.223 0.019 0.000 2.324 76 L HA 0.444 4.783 4.340 -0.001 0.000 0.274 76 L C -0.167 176.725 176.870 0.035 0.000 1.012 76 L CA -0.605 54.188 54.840 -0.078 0.000 0.859 76 L CB 0.078 42.171 42.059 0.058 0.000 1.224 76 L HN 0.674 nan 8.230 nan 0.000 0.429 77 H N 2.579 121.635 119.070 -0.022 0.000 2.960 77 H HA 0.665 5.221 4.556 -0.001 0.000 0.323 77 H C -1.517 173.801 175.328 -0.017 0.000 1.326 77 H CA -1.052 55.020 56.048 0.040 0.000 1.124 77 H CB 2.358 32.163 29.762 0.070 0.000 1.853 77 H HN 0.304 nan 8.280 nan 0.000 0.536 78 I N 1.413 122.144 120.570 0.268 0.000 2.499 78 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 78 I C -0.937 175.278 176.117 0.164 0.000 1.048 78 I CA -0.447 60.944 61.300 0.151 0.000 1.062 78 I CB 2.061 40.106 38.000 0.075 0.000 1.238 78 I HN 0.492 nan 8.210 nan 0.000 0.426 79 N N 6.607 125.366 118.700 0.097 0.000 2.321 79 N HA 0.648 5.387 4.740 -0.001 0.000 0.299 79 N C -1.373 174.066 175.510 -0.119 0.000 1.048 79 N CA -0.776 52.265 53.050 -0.016 0.000 0.836 79 N CB 2.272 40.642 38.487 -0.196 0.000 1.269 79 N HN 0.332 nan 8.380 nan 0.000 0.486 80 L N 3.283 124.452 121.223 -0.089 0.000 2.305 80 L HA 0.557 4.896 4.340 -0.001 0.000 0.284 80 L C -0.714 176.073 176.870 -0.137 0.000 1.013 80 L CA -0.528 54.266 54.840 -0.078 0.000 0.819 80 L CB 1.007 43.073 42.059 0.011 0.000 1.227 80 L HN 0.452 nan 8.230 nan 0.000 0.417 81 I N 5.540 126.001 120.570 -0.181 0.000 2.466 81 I HA 0.321 4.490 4.170 -0.001 0.000 0.279 81 I C -2.338 173.751 176.117 -0.048 0.000 1.033 81 I CA -1.710 59.477 61.300 -0.190 0.000 1.123 81 I CB 1.990 39.759 38.000 -0.386 0.000 1.237 81 I HN 0.332 nan 8.210 nan 0.000 0.460 82 P HA 0.211 nan 4.420 nan 0.000 0.286 82 P C -1.096 176.226 177.300 0.038 0.000 1.261 82 P CA -0.500 62.624 63.100 0.040 0.000 0.821 82 P CB 1.488 33.228 31.700 0.067 0.000 1.013 83 N N 2.372 121.087 118.700 0.024 0.000 2.577 83 N HA 0.111 4.850 4.740 -0.001 0.000 0.275 83 N C 0.515 176.041 175.510 0.026 0.000 1.091 83 N CA -0.323 52.743 53.050 0.026 0.000 0.843 83 N CB 1.117 39.614 38.487 0.015 0.000 1.295 83 N HN 0.185 nan 8.380 nan 0.000 0.530 84 K N 1.470 121.889 120.400 0.030 0.000 2.148 84 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 84 K C 1.371 177.987 176.600 0.027 0.000 1.050 84 K CA 1.070 57.373 56.287 0.027 0.000 0.942 84 K CB 0.324 32.840 32.500 0.025 0.000 0.724 84 K HN 0.449 nan 8.250 nan 0.000 0.446 85 Q N 1.338 121.155 119.800 0.028 0.000 2.084 85 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 85 Q C 0.938 176.959 176.000 0.034 0.000 0.978 85 Q CA 1.762 57.583 55.803 0.029 0.000 0.844 85 Q CB 0.185 28.941 28.738 0.029 0.000 0.898 85 Q HN 0.178 nan 8.270 nan 0.000 0.426 86 D N -0.636 119.784 120.400 0.034 0.000 2.349 86 D HA 0.022 4.662 4.640 -0.001 0.000 0.215 86 D C -0.110 176.218 176.300 0.047 0.000 1.016 86 D CA 0.187 54.214 54.000 0.045 0.000 0.870 86 D CB 0.053 40.876 40.800 0.038 0.000 0.917 86 D HN 0.205 nan 8.370 nan 0.000 0.524 87 R N 0.903 121.422 120.500 0.032 0.000 3.333 87 R HA -0.166 4.173 4.340 -0.001 0.000 0.256 87 R C -0.931 175.370 176.300 0.001 0.000 1.010 87 R CA 0.934 57.051 56.100 0.028 0.000 0.680 87 R CB -2.179 28.146 30.300 0.042 0.000 1.102 87 R HN 0.327 nan 8.270 nan 0.000 0.440 88 T N -1.838 112.699 114.554 -0.030 0.000 2.887 88 T HA 0.614 4.964 4.350 -0.001 0.000 0.288 88 T C -0.431 174.234 174.700 -0.058 0.000 1.021 88 T CA -1.135 60.903 62.100 -0.103 0.000 1.000 88 T CB 2.237 70.990 68.868 -0.192 0.000 1.034 88 T HN 0.164 nan 8.240 nan 0.000 0.467 89 L N 2.311 123.495 121.223 -0.064 0.000 2.305 89 L HA 0.657 4.996 4.340 -0.001 0.000 0.284 89 L C -0.444 176.398 176.870 -0.047 0.000 1.013 89 L CA -0.015 54.817 54.840 -0.013 0.000 0.819 89 L CB 1.644 43.745 42.059 0.071 0.000 1.227 89 L HN 0.929 nan 8.230 nan 0.000 0.417 90 T N 6.332 120.850 114.554 -0.059 0.000 2.794 90 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 90 T C -0.358 174.299 174.700 -0.073 0.000 0.987 90 T CA -0.017 62.038 62.100 -0.076 0.000 0.993 90 T CB 0.808 69.617 68.868 -0.098 0.000 0.939 90 T HN 0.355 nan 8.240 nan 0.000 0.449 91 I N 3.598 124.139 120.570 -0.048 0.000 2.354 91 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 91 I C -0.333 175.754 176.117 -0.050 0.000 1.007 91 I CA -0.542 60.730 61.300 -0.047 0.000 1.167 91 I CB 1.481 39.467 38.000 -0.023 0.000 1.320 91 I HN 0.310 nan 8.210 nan 0.000 0.458 92 V N 5.621 125.495 119.914 -0.066 0.000 2.435 92 V HA 0.559 4.679 4.120 -0.001 0.000 0.290 92 V C -0.509 175.564 176.094 -0.034 0.000 1.030 92 V CA -0.527 61.743 62.300 -0.051 0.000 0.881 92 V CB 1.643 33.430 31.823 -0.061 0.000 0.983 92 V HN 0.865 nan 8.190 nan 0.000 0.445 93 D N 1.473 121.831 120.400 -0.068 0.000 2.547 93 D HA 0.492 5.132 4.640 -0.001 0.000 0.231 93 D C 0.165 176.351 176.300 -0.191 0.000 1.099 93 D CA -0.446 53.477 54.000 -0.129 0.000 0.901 93 D CB 2.007 42.724 40.800 -0.139 0.000 1.478 93 D HN 0.488 nan 8.370 nan 0.000 0.471 94 T N -1.553 112.814 114.554 -0.313 0.000 3.258 94 T HA 0.521 4.870 4.350 -0.001 0.000 0.259 94 T C 0.934 175.485 174.700 -0.249 0.000 0.963 94 T CA -0.472 61.451 62.100 -0.295 0.000 0.919 94 T CB -0.303 68.309 68.868 -0.426 0.000 1.110 94 T HN 0.534 nan 8.240 nan 0.000 0.550 95 G N 0.941 109.606 108.800 -0.225 0.000 2.486 95 G HA2 0.404 4.363 3.960 -0.001 0.000 0.272 95 G HA3 0.404 4.363 3.960 -0.001 0.000 0.272 95 G C 0.830 175.637 174.900 -0.154 0.000 1.426 95 G CA -0.694 44.285 45.100 -0.202 0.000 1.058 95 G HN 0.437 nan 8.290 nan 0.000 0.531 96 I N -0.078 120.414 120.570 -0.129 0.000 2.756 96 I HA 0.140 4.309 4.170 -0.001 0.000 0.262 96 I C 1.528 177.576 176.117 -0.114 0.000 1.225 96 I CA 1.397 62.615 61.300 -0.137 0.000 1.472 96 I CB -0.598 37.355 38.000 -0.078 0.000 1.094 96 I HN 0.934 nan 8.210 nan 0.000 0.454 97 G N 1.021 109.789 108.800 -0.052 0.000 2.752 97 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.234 97 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.234 97 G C -0.379 174.589 174.900 0.114 0.000 1.367 97 G CA -0.062 45.045 45.100 0.011 0.000 0.879 97 G HN 0.267 nan 8.290 nan 0.000 0.563 98 M N 0.974 120.634 119.600 0.100 0.000 2.327 98 M HA 0.452 4.931 4.480 -0.001 0.000 0.298 98 M C 0.743 177.058 176.300 0.024 0.000 1.065 98 M CA -0.322 54.991 55.300 0.022 0.000 0.916 98 M CB 2.533 35.070 32.600 -0.106 0.000 1.630 98 M HN 1.074 nan 8.290 nan 0.000 0.442 99 T N -1.632 112.836 114.554 -0.143 0.000 2.726 99 T HA 0.230 4.579 4.350 -0.001 0.000 0.294 99 T C 0.991 175.593 174.700 -0.163 0.000 1.013 99 T CA -0.492 61.531 62.100 -0.128 0.000 0.996 99 T CB 1.171 69.875 68.868 -0.274 0.000 1.016 99 T HN 0.816 nan 8.240 nan 0.000 0.529 100 K N 0.147 120.399 120.400 -0.246 0.000 2.103 100 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 100 K C 2.432 178.848 176.600 -0.306 0.000 1.048 100 K CA 1.292 57.260 56.287 -0.532 0.000 0.930 100 K CB -0.808 31.300 32.500 -0.652 0.000 0.716 100 K HN 0.729 nan 8.250 nan 0.000 0.444 101 A N 1.402 124.099 122.820 -0.205 0.000 1.930 101 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 101 A C 1.623 179.106 177.584 -0.168 0.000 1.175 101 A CA 1.765 53.706 52.037 -0.160 0.000 0.627 101 A CB -0.430 18.501 19.000 -0.115 0.000 0.815 101 A HN 0.335 nan 8.150 nan 0.000 0.443 102 D N 0.311 120.600 120.400 -0.185 0.000 2.104 102 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 102 D C 1.950 178.111 176.300 -0.232 0.000 0.994 102 D CA 1.217 55.104 54.000 -0.189 0.000 0.830 102 D CB -0.391 40.297 40.800 -0.186 0.000 0.959 102 D HN 0.448 nan 8.370 nan 0.000 0.452 103 L N 0.162 121.233 121.223 -0.254 0.000 2.046 103 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 103 L C 2.465 179.176 176.870 -0.264 0.000 1.077 103 L CA 0.876 55.542 54.840 -0.290 0.000 0.747 103 L CB -0.207 41.739 42.059 -0.189 0.000 0.896 103 L HN 0.036 nan 8.230 nan 0.000 0.432 104 I N -1.191 119.239 120.570 -0.233 0.000 2.628 104 I HA -0.126 4.043 4.170 -0.001 0.000 0.255 104 I C 2.033 178.086 176.117 -0.106 0.000 1.119 104 I CA 0.954 62.118 61.300 -0.226 0.000 1.448 104 I CB -0.001 37.710 38.000 -0.481 0.000 1.133 104 I HN 0.251 nan 8.210 nan 0.000 0.438 105 N N 0.172 118.804 118.700 -0.112 0.000 2.672 105 N HA 0.020 4.759 4.740 -0.001 0.000 0.229 105 N C 1.338 176.816 175.510 -0.053 0.000 1.043 105 N CA 0.642 53.660 53.050 -0.052 0.000 0.932 105 N CB 0.012 38.471 38.487 -0.046 0.000 1.500 105 N HN 0.096 nan 8.380 nan 0.000 0.445 106 N N 0.393 119.041 118.700 -0.085 0.000 2.080 106 N HA -0.039 4.701 4.740 -0.001 0.000 0.189 106 N C 1.288 176.756 175.510 -0.070 0.000 1.036 106 N CA 0.854 53.860 53.050 -0.073 0.000 0.846 106 N CB 0.062 38.496 38.487 -0.090 0.000 1.015 106 N HN 0.126 nan 8.380 nan 0.000 0.423 107 L N 0.798 121.956 121.223 -0.109 0.000 2.093 107 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 107 L C 2.544 179.390 176.870 -0.041 0.000 1.085 107 L CA 1.370 56.146 54.840 -0.107 0.000 0.755 107 L CB -1.577 40.361 42.059 -0.201 0.000 0.904 107 L HN 0.298 nan 8.230 nan 0.000 0.435 108 G N -0.539 108.247 108.800 -0.024 0.000 2.421 108 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 108 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 108 G C 1.605 176.536 174.900 0.052 0.000 1.171 108 G CA 1.289 46.424 45.100 0.059 0.000 0.775 108 G HN 0.300 nan 8.290 nan 0.000 0.543 109 T N 1.377 115.947 114.554 0.026 0.000 2.684 109 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 109 T C 2.387 177.099 174.700 0.020 0.000 1.036 109 T CA 1.144 63.258 62.100 0.023 0.000 1.148 109 T CB -0.182 68.691 68.868 0.008 0.000 0.863 109 T HN 0.254 nan 8.240 nan 0.000 0.436 110 I N 1.260 121.835 120.570 0.008 0.000 2.315 110 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 110 I C 2.796 178.931 176.117 0.030 0.000 1.117 110 I CA 0.987 62.292 61.300 0.009 0.000 1.404 110 I CB -0.405 37.589 38.000 -0.010 0.000 1.071 110 I HN 0.181 nan 8.210 nan 0.000 0.419 111 A N 0.658 123.506 122.820 0.046 0.000 2.172 111 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 111 A C 2.190 179.810 177.584 0.059 0.000 1.154 111 A CA 1.074 53.157 52.037 0.076 0.000 0.701 111 A CB -0.388 18.693 19.000 0.134 0.000 0.789 111 A HN 0.342 nan 8.150 nan 0.000 0.465 112 K N 0.583 121.010 120.400 0.045 0.000 2.032 112 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 112 K C 2.452 179.075 176.600 0.038 0.000 1.048 112 K CA 1.789 58.096 56.287 0.034 0.000 0.927 112 K CB -0.275 32.244 32.500 0.032 0.000 0.712 112 K HN 0.660 nan 8.250 nan 0.000 0.441 113 S N 0.525 116.253 115.700 0.047 0.000 2.356 113 S HA -0.108 4.362 4.470 -0.001 0.000 0.223 113 S C 2.350 177.004 174.600 0.090 0.000 1.032 113 S CA 1.144 59.378 58.200 0.057 0.000 1.005 113 S CB -1.055 62.177 63.200 0.053 0.000 0.867 113 S HN 0.384 nan 8.310 nan 0.000 0.449 114 G N 1.141 110.008 108.800 0.111 0.000 2.422 114 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 114 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 114 G C 1.478 176.478 174.900 0.167 0.000 1.146 114 G CA 1.404 46.615 45.100 0.186 0.000 0.769 114 G HN 0.557 nan 8.290 nan 0.000 0.547 115 T N 0.167 114.780 114.554 0.099 0.000 2.777 115 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 115 T C 2.220 176.933 174.700 0.022 0.000 1.040 115 T CA 1.524 63.665 62.100 0.069 0.000 1.141 115 T CB -0.104 68.760 68.868 -0.006 0.000 0.868 115 T HN 0.425 nan 8.240 nan 0.000 0.444 116 K N 1.099 121.507 120.400 0.013 0.000 2.002 116 K HA -0.022 4.297 4.320 -0.001 0.000 0.209 116 K C 2.533 179.112 176.600 -0.036 0.000 1.048 116 K CA 1.260 57.537 56.287 -0.017 0.000 0.930 116 K CB -0.366 32.136 32.500 0.004 0.000 0.714 116 K HN 0.242 nan 8.250 nan 0.000 0.438 117 A N 0.877 123.711 122.820 0.023 0.000 1.908 117 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 117 A C 2.035 179.453 177.584 -0.277 0.000 1.181 117 A CA 1.523 53.584 52.037 0.040 0.000 0.627 117 A CB -0.893 18.284 19.000 0.294 0.000 0.818 117 A HN 0.546 nan 8.150 nan 0.000 0.445 118 F N 0.468 119.990 119.950 -0.714 0.000 2.102 118 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 118 F C 2.283 177.715 175.800 -0.612 0.000 1.105 118 F CA 1.811 59.079 58.000 -1.220 0.000 1.239 118 F CB -0.399 38.134 39.000 -0.779 0.000 0.991 118 F HN 0.106 nan 8.300 nan 0.000 0.474 119 M N 0.222 119.545 119.600 -0.461 0.000 2.108 119 M HA -0.226 4.253 4.480 -0.001 0.000 0.261 119 M C 2.052 178.148 176.300 -0.340 0.000 1.066 119 M CA 1.682 56.718 55.300 -0.441 0.000 1.107 119 M CB -1.526 30.924 32.600 -0.250 0.000 1.356 119 M HN 0.278 nan 8.290 nan 0.000 0.406 120 E N 0.282 120.337 120.200 -0.241 0.000 2.106 120 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 120 E C 2.141 178.650 176.600 -0.152 0.000 0.984 120 E CA 1.227 57.536 56.400 -0.152 0.000 0.806 120 E CB -0.126 29.527 29.700 -0.078 0.000 0.750 120 E HN 0.527 nan 8.360 nan 0.000 0.458 121 A N 1.050 123.746 122.820 -0.207 0.000 1.930 121 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 121 A C 2.164 179.650 177.584 -0.163 0.000 1.175 121 A CA 0.910 52.880 52.037 -0.112 0.000 0.627 121 A CB -0.563 18.419 19.000 -0.031 0.000 0.815 121 A HN 0.127 nan 8.150 nan 0.000 0.443 122 L N -0.849 120.165 121.223 -0.348 0.000 2.083 122 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 122 L C 2.793 179.548 176.870 -0.192 0.000 1.083 122 L CA 1.090 55.734 54.840 -0.326 0.000 0.752 122 L CB -0.455 41.281 42.059 -0.538 0.000 0.899 122 L HN 0.319 nan 8.230 nan 0.000 0.433 123 Q N -0.161 119.532 119.800 -0.178 0.000 2.170 123 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 123 Q C 2.097 178.057 176.000 -0.067 0.000 0.976 123 Q CA 1.611 57.347 55.803 -0.111 0.000 0.858 123 Q CB -0.313 28.364 28.738 -0.102 0.000 0.907 123 Q HN 0.503 nan 8.270 nan 0.000 0.433 124 A N -1.290 121.496 122.820 -0.057 0.000 2.307 124 A HA 0.449 4.768 4.320 -0.001 0.000 0.218 124 A C 1.249 178.830 177.584 -0.006 0.000 1.228 124 A CA 0.858 52.882 52.037 -0.021 0.000 0.857 124 A CB 0.002 18.999 19.000 -0.005 0.000 0.897 124 A HN 0.369 nan 8.150 nan 0.000 0.495 125 G N -2.101 106.689 108.800 -0.017 0.000 2.184 125 G HA2 0.151 4.110 3.960 -0.001 0.000 0.206 125 G HA3 0.151 4.110 3.960 -0.001 0.000 0.206 125 G C 0.534 175.448 174.900 0.024 0.000 0.995 125 G CA 0.102 45.205 45.100 0.005 0.000 0.651 125 G HN 1.443 nan 8.290 nan 0.000 0.511 126 A N 0.469 123.303 122.820 0.023 0.000 2.366 126 A HA 0.556 4.875 4.320 -0.001 0.000 0.250 126 A C 0.561 178.169 177.584 0.041 0.000 1.099 126 A CA 0.763 52.844 52.037 0.073 0.000 0.794 126 A CB 0.219 19.303 19.000 0.142 0.000 1.056 126 A HN 0.899 nan 8.150 nan 0.000 0.499 127 D N -1.055 119.402 120.400 0.096 0.000 2.450 127 D HA 0.353 4.993 4.640 -0.001 0.000 0.238 127 D C 0.742 177.074 176.300 0.054 0.000 1.020 127 D CA -0.615 53.413 54.000 0.047 0.000 1.010 127 D CB 1.071 41.943 40.800 0.119 0.000 1.342 127 D HN 0.298 nan 8.370 nan 0.000 0.530 128 I N 0.601 121.042 120.570 -0.216 0.000 2.264 128 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 128 I C 2.558 178.640 176.117 -0.058 0.000 1.111 128 I CA 1.773 62.945 61.300 -0.213 0.000 1.382 128 I CB -0.333 37.153 38.000 -0.858 0.000 1.060 128 I HN 0.492 nan 8.210 nan 0.000 0.418 129 S N 0.680 116.371 115.700 -0.015 0.000 2.462 129 S HA -0.185 4.284 4.470 -0.001 0.000 0.243 129 S C 1.742 176.386 174.600 0.072 0.000 1.003 129 S CA 1.110 59.373 58.200 0.106 0.000 0.970 129 S CB -0.509 62.804 63.200 0.188 0.000 0.762 129 S HN 0.475 nan 8.310 nan 0.000 0.510 130 M N 0.468 120.159 119.600 0.151 0.000 2.495 130 M HA 0.373 4.853 4.480 -0.001 0.000 0.237 130 M C 1.695 178.077 176.300 0.136 0.000 1.131 130 M CA 0.056 55.467 55.300 0.185 0.000 1.032 130 M CB -0.271 32.527 32.600 0.329 0.000 1.513 130 M HN 0.353 nan 8.290 nan 0.000 0.488 131 I N 0.551 121.028 120.570 -0.155 0.000 2.236 131 I HA -0.254 3.915 4.170 -0.001 0.000 0.249 131 I C 2.067 178.015 176.117 -0.282 0.000 1.102 131 I CA 1.658 62.524 61.300 -0.723 0.000 1.365 131 I CB -0.077 37.502 38.000 -0.702 0.000 1.051 131 I HN 0.371 nan 8.210 nan 0.000 0.420 132 G N -0.488 108.219 108.800 -0.155 0.000 2.471 132 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 132 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 132 G C 1.408 176.217 174.900 -0.152 0.000 1.125 132 G CA 0.215 45.243 45.100 -0.121 0.000 0.775 132 G HN 0.526 nan 8.290 nan 0.000 0.548 133 Q N -0.803 118.854 119.800 -0.237 0.000 2.488 133 Q HA 0.076 4.415 4.340 -0.001 0.000 0.211 133 Q C 0.871 176.419 176.000 -0.753 0.000 0.967 133 Q CA 0.459 55.971 55.803 -0.484 0.000 0.926 133 Q CB 0.006 28.372 28.738 -0.621 0.000 0.992 133 Q HN 0.641 nan 8.270 nan 0.000 0.506 134 F N -1.250 118.630 119.950 -0.117 0.000 2.682 134 F HA 0.322 4.849 4.527 -0.001 0.000 0.308 134 F C 1.310 177.068 175.800 -0.069 0.000 1.093 134 F CA 0.162 58.116 58.000 -0.078 0.000 1.244 134 F CB 0.946 39.903 39.000 -0.072 0.000 1.052 134 F HN 0.025 nan 8.300 nan 0.000 0.573 135 G N 1.139 109.946 108.800 0.013 0.000 2.160 135 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.251 135 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.251 135 G C 0.488 175.417 174.900 0.049 0.000 1.008 135 G CA 0.559 45.666 45.100 0.011 0.000 0.724 135 G HN 0.683 nan 8.290 nan 0.000 0.514 136 V N -2.958 116.988 119.914 0.054 0.000 2.991 136 V HA 0.699 4.818 4.120 -0.001 0.000 0.355 136 V C 1.837 178.008 176.094 0.128 0.000 1.384 136 V CA 0.942 63.334 62.300 0.154 0.000 1.171 136 V CB 0.074 32.020 31.823 0.206 0.000 1.190 136 V HN 0.815 nan 8.190 nan 0.000 0.540 137 G N 0.784 109.591 108.800 0.011 0.000 2.462 137 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 137 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 137 G C 1.125 176.015 174.900 -0.017 0.000 1.121 137 G CA 1.297 46.379 45.100 -0.031 0.000 0.758 137 G HN 0.638 nan 8.290 nan 0.000 0.559 138 F N 1.060 120.903 119.950 -0.177 0.000 2.115 138 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 138 F C 2.244 177.892 175.800 -0.253 0.000 1.092 138 F CA 1.372 59.191 58.000 -0.302 0.000 1.245 138 F CB -0.247 38.426 39.000 -0.546 0.000 0.995 138 F HN 0.245 nan 8.300 nan 0.000 0.481 139 Y N 0.435 120.765 120.300 0.050 0.000 2.574 139 Y HA -0.120 4.430 4.550 -0.001 0.000 0.294 139 Y C 2.770 178.677 175.900 0.011 0.000 1.142 139 Y CA 0.875 59.011 58.100 0.059 0.000 1.314 139 Y CB -1.228 37.307 38.460 0.125 0.000 0.991 139 Y HN 0.230 nan 8.280 nan 0.000 0.555 140 S N -0.270 115.446 115.700 0.027 0.000 2.500 140 S HA -0.168 4.301 4.470 -0.001 0.000 0.239 140 S C 2.228 176.792 174.600 -0.060 0.000 0.989 140 S CA 0.546 58.761 58.200 0.025 0.000 0.951 140 S CB -0.557 62.656 63.200 0.022 0.000 0.759 140 S HN 0.397 nan 8.310 nan 0.000 0.523 141 A N 0.960 123.615 122.820 -0.274 0.000 1.986 141 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 141 A C 1.790 179.053 177.584 -0.533 0.000 1.171 141 A CA 1.471 53.213 52.037 -0.493 0.000 0.640 141 A CB -1.159 17.322 19.000 -0.865 0.000 0.811 141 A HN 0.678 nan 8.150 nan 0.000 0.451 142 Y N -0.184 120.021 120.300 -0.158 0.000 2.616 142 Y HA 0.079 4.628 4.550 -0.001 0.000 0.296 142 Y C 1.869 177.730 175.900 -0.065 0.000 1.154 142 Y CA 0.450 58.508 58.100 -0.071 0.000 1.325 142 Y CB -0.383 38.081 38.460 0.007 0.000 1.007 142 Y HN 0.215 nan 8.280 nan 0.000 0.542 143 L N -0.760 120.455 121.223 -0.013 0.000 2.141 143 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 143 L C 1.943 178.739 176.870 -0.124 0.000 1.094 143 L CA 1.338 56.169 54.840 -0.015 0.000 0.763 143 L CB -0.337 41.739 42.059 0.030 0.000 0.908 143 L HN 0.287 nan 8.230 nan 0.000 0.437 144 V N -5.232 114.484 119.914 -0.330 0.000 3.562 144 V HA 0.486 4.605 4.120 -0.001 0.000 0.270 144 V C 0.661 176.579 176.094 -0.294 0.000 1.418 144 V CA -0.004 62.062 62.300 -0.391 0.000 1.033 144 V CB 0.120 31.434 31.823 -0.849 0.000 0.820 144 V HN 0.094 nan 8.190 nan 0.000 0.441 145 A N 1.502 124.138 122.820 -0.307 0.000 2.318 145 A HA 0.669 4.988 4.320 -0.001 0.000 0.324 145 A C 0.938 178.478 177.584 -0.073 0.000 1.170 145 A CA 0.120 52.023 52.037 -0.224 0.000 0.810 145 A CB 1.122 19.903 19.000 -0.365 0.000 1.198 145 A HN 0.534 nan 8.150 nan 0.000 0.484 146 E N 1.872 122.089 120.200 0.028 0.000 2.158 146 E HA 0.008 4.357 4.350 -0.001 0.000 0.191 146 E C 0.508 177.210 176.600 0.171 0.000 0.982 146 E CA 0.814 57.279 56.400 0.109 0.000 0.823 146 E CB 0.163 29.912 29.700 0.081 0.000 0.766 146 E HN 0.495 nan 8.360 nan 0.000 0.468 147 K N 0.529 121.014 120.400 0.141 0.000 2.498 147 K HA 0.428 4.747 4.320 -0.001 0.000 0.254 147 K C -1.914 174.829 176.600 0.239 0.000 0.933 147 K CA -0.737 55.662 56.287 0.187 0.000 0.806 147 K CB 2.725 35.231 32.500 0.009 0.000 1.301 147 K HN -0.041 nan 8.250 nan 0.000 0.432 148 V N 2.394 122.490 119.914 0.303 0.000 2.588 148 V HA 0.438 4.558 4.120 -0.001 0.000 0.304 148 V C -0.778 175.623 176.094 0.511 0.000 1.042 148 V CA -0.695 61.809 62.300 0.341 0.000 0.877 148 V CB 1.961 33.923 31.823 0.232 0.000 0.996 148 V HN 0.877 nan 8.190 nan 0.000 0.425 149 T N 3.979 118.811 114.554 0.464 0.000 2.823 149 T HA 0.658 5.007 4.350 -0.001 0.000 0.279 149 T C -0.556 174.385 174.700 0.402 0.000 0.998 149 T CA -0.454 61.911 62.100 0.442 0.000 0.994 149 T CB 1.759 70.865 68.868 0.397 0.000 0.960 149 T HN 0.361 nan 8.240 nan 0.000 0.448 150 V N 4.887 125.079 119.914 0.464 0.000 2.407 150 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 150 V C -0.565 175.661 176.094 0.221 0.000 1.018 150 V CA -0.942 61.521 62.300 0.271 0.000 0.842 150 V CB 1.423 33.316 31.823 0.117 0.000 0.996 150 V HN 0.732 nan 8.190 nan 0.000 0.426 151 I N 3.726 124.381 120.570 0.141 0.000 2.392 151 I HA 0.640 4.809 4.170 -0.001 0.000 0.295 151 I C 0.267 176.432 176.117 0.080 0.000 0.985 151 I CA 0.117 61.490 61.300 0.122 0.000 1.221 151 I CB 1.472 39.526 38.000 0.090 0.000 1.366 151 I HN 0.650 nan 8.210 nan 0.000 0.467 152 T N 5.066 119.679 114.554 0.098 0.000 2.894 152 T HA 0.579 4.928 4.350 -0.001 0.000 0.309 152 T C -1.268 173.486 174.700 0.090 0.000 1.208 152 T CA -0.650 61.492 62.100 0.069 0.000 1.016 152 T CB 1.797 70.694 68.868 0.048 0.000 1.192 152 T HN 0.591 nan 8.240 nan 0.000 0.491 153 K N 2.343 122.780 120.400 0.063 0.000 2.615 153 K HA 0.478 4.797 4.320 -0.001 0.000 0.249 153 K C -1.721 174.924 176.600 0.076 0.000 0.977 153 K CA -0.606 55.719 56.287 0.063 0.000 0.833 153 K CB 0.883 33.389 32.500 0.011 0.000 1.208 153 K HN 0.767 nan 8.250 nan 0.000 0.443 154 H N 2.867 121.951 119.070 0.023 0.000 2.479 154 H HA 0.400 4.956 4.556 -0.001 0.000 0.335 154 H C 0.632 175.965 175.328 0.009 0.000 1.142 154 H CA -0.388 55.666 56.048 0.010 0.000 1.234 154 H CB 1.229 31.004 29.762 0.021 0.000 1.503 154 H HN 0.669 nan 8.280 nan 0.000 0.510 155 N N 2.193 120.755 118.700 -0.229 0.000 2.132 155 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 155 N C 0.158 175.749 175.510 0.135 0.000 1.015 155 N CA 1.357 54.374 53.050 -0.055 0.000 0.864 155 N CB 0.039 38.443 38.487 -0.138 0.000 1.006 155 N HN 0.672 nan 8.380 nan 0.000 0.430 156 D N -0.176 120.480 120.400 0.427 0.000 2.325 156 D HA 0.098 4.737 4.640 -0.001 0.000 0.225 156 D C -0.111 176.287 176.300 0.163 0.000 1.096 156 D CA 0.351 54.505 54.000 0.256 0.000 0.844 156 D CB 0.333 41.268 40.800 0.224 0.000 0.925 156 D HN 0.181 nan 8.370 nan 0.000 0.513 157 D N -0.518 119.991 120.400 0.182 0.000 2.759 157 D HA 0.204 4.843 4.640 -0.001 0.000 0.321 157 D C -0.535 175.818 176.300 0.088 0.000 1.267 157 D CA -0.485 53.607 54.000 0.154 0.000 0.933 157 D CB 1.453 42.383 40.800 0.217 0.000 1.431 157 D HN -0.251 nan 8.370 nan 0.000 0.504 158 E N -0.076 120.123 120.200 -0.002 0.000 2.359 158 E HA 0.222 4.572 4.350 -0.001 0.000 0.255 158 E C -0.373 175.997 176.600 -0.383 0.000 1.191 158 E CA -0.499 55.761 56.400 -0.233 0.000 0.952 158 E CB 0.886 30.342 29.700 -0.406 0.000 1.152 158 E HN 0.209 nan 8.360 nan 0.000 0.496 159 Q N 1.106 120.693 119.800 -0.356 0.000 2.288 159 Q HA 0.170 4.510 4.340 -0.001 0.000 0.258 159 Q C -1.649 174.108 176.000 -0.405 0.000 0.957 159 Q CA -0.022 55.635 55.803 -0.244 0.000 0.919 159 Q CB 0.394 29.068 28.738 -0.106 0.000 1.185 159 Q HN 0.348 nan 8.270 nan 0.000 0.408 160 Y N 0.905 121.243 120.300 0.063 0.000 2.562 160 Y HA 0.669 5.218 4.550 -0.001 0.000 0.343 160 Y C -0.296 175.670 175.900 0.111 0.000 1.025 160 Y CA -1.022 57.130 58.100 0.087 0.000 1.082 160 Y CB 2.184 40.701 38.460 0.095 0.000 1.264 160 Y HN 0.665 nan 8.280 nan 0.000 0.478 161 A N 1.881 124.899 122.820 0.329 0.000 2.304 161 A HA 0.520 4.840 4.320 -0.001 0.000 0.314 161 A C -1.745 176.046 177.584 0.346 0.000 1.187 161 A CA -0.534 51.672 52.037 0.282 0.000 0.810 161 A CB 0.207 19.326 19.000 0.199 0.000 1.183 161 A HN 0.844 nan 8.150 nan 0.000 0.487 162 W N 2.089 123.476 121.300 0.144 0.000 2.570 162 W HA 0.673 5.333 4.660 -0.001 0.000 0.337 162 W C -0.231 176.397 176.519 0.181 0.000 1.067 162 W CA -0.220 57.214 57.345 0.147 0.000 1.229 162 W CB 1.037 30.526 29.460 0.049 0.000 1.355 162 W HN 0.750 nan 8.180 nan 0.000 0.555 163 E N 3.123 123.136 120.200 -0.312 0.000 2.372 163 E HA 0.475 4.825 4.350 -0.001 0.000 0.279 163 E C -1.843 174.378 176.600 -0.632 0.000 0.946 163 E CA -0.663 55.574 56.400 -0.271 0.000 0.769 163 E CB 2.128 31.807 29.700 -0.036 0.000 1.230 163 E HN 0.253 nan 8.360 nan 0.000 0.442 164 S N 1.349 116.884 115.700 -0.274 0.000 2.562 164 S HA 0.322 4.791 4.470 -0.001 0.000 0.274 164 S C -0.974 173.794 174.600 0.280 0.000 1.160 164 S CA -0.525 57.662 58.200 -0.022 0.000 0.933 164 S CB 1.577 64.853 63.200 0.126 0.000 1.100 164 S HN 0.334 nan 8.310 nan 0.000 0.468 165 S N 2.971 118.793 115.700 0.205 0.000 2.573 165 S HA 0.627 5.097 4.470 -0.001 0.000 0.244 165 S C 0.872 175.586 174.600 0.190 0.000 0.984 165 S CA 0.261 58.606 58.200 0.242 0.000 1.001 165 S CB -0.309 62.965 63.200 0.122 0.000 0.788 165 S HN 1.576 nan 8.310 nan 0.000 0.456 166 A N 1.210 124.126 122.820 0.160 0.000 5.691 166 A HA 0.100 4.419 4.320 -0.001 0.000 0.271 166 A C 1.417 179.078 177.584 0.129 0.000 2.133 166 A CA 0.492 52.551 52.037 0.038 0.000 0.713 166 A CB -1.901 16.988 19.000 -0.186 0.000 1.115 166 A HN 1.758 nan 8.150 nan 0.000 0.356 167 G N -1.770 107.070 108.800 0.067 0.000 2.180 167 G HA2 0.312 4.271 3.960 -0.001 0.000 0.263 167 G HA3 0.312 4.271 3.960 -0.001 0.000 0.263 167 G C 1.383 176.353 174.900 0.117 0.000 0.989 167 G CA 1.190 46.334 45.100 0.074 0.000 0.692 167 G HN 3.187 nan 8.290 nan 0.000 0.526 168 G N -2.272 106.665 108.800 0.229 0.000 2.176 168 G HA2 0.214 4.173 3.960 -0.001 0.000 0.232 168 G HA3 0.214 4.173 3.960 -0.001 0.000 0.232 168 G C 0.469 175.565 174.900 0.327 0.000 0.986 168 G CA 1.278 46.565 45.100 0.312 0.000 0.643 168 G HN 2.558 nan 8.290 nan 0.000 0.522 169 S N -0.554 115.284 115.700 0.231 0.000 2.595 169 S HA 0.923 5.393 4.470 -0.001 0.000 0.281 169 S C -0.642 173.880 174.600 -0.131 0.000 1.117 169 S CA -0.288 57.859 58.200 -0.087 0.000 0.873 169 S CB 2.606 65.732 63.200 -0.123 0.000 1.108 169 S HN 1.680 nan 8.310 nan 0.000 0.477 170 F N -0.996 118.683 119.950 -0.452 0.000 2.650 170 F HA 0.912 5.438 4.527 -0.001 0.000 0.320 170 F C -0.487 175.135 175.800 -0.295 0.000 1.091 170 F CA -0.706 56.974 58.000 -0.534 0.000 0.962 170 F CB 1.373 39.828 39.000 -0.909 0.000 1.363 170 F HN 0.810 nan 8.300 nan 0.000 0.482 171 T N -0.632 113.823 114.554 -0.166 0.000 2.907 171 T HA 0.836 5.185 4.350 -0.001 0.000 0.292 171 T C -1.443 173.328 174.700 0.119 0.000 1.043 171 T CA -0.818 61.262 62.100 -0.033 0.000 1.003 171 T CB 1.693 70.521 68.868 -0.067 0.000 1.084 171 T HN 0.766 nan 8.240 nan 0.000 0.483 172 V N 2.118 122.195 119.914 0.272 0.000 2.760 172 V HA 0.826 4.946 4.120 -0.001 0.000 0.309 172 V C -0.392 175.851 176.094 0.248 0.000 1.077 172 V CA -1.072 61.405 62.300 0.295 0.000 0.910 172 V CB 1.978 33.986 31.823 0.307 0.000 1.008 172 V HN 1.222 nan 8.190 nan 0.000 0.424 173 R N 0.950 121.607 120.500 0.261 0.000 2.739 173 R HA 0.654 4.993 4.340 -0.001 0.000 0.271 173 R C -0.874 175.623 176.300 0.328 0.000 1.010 173 R CA -0.703 55.543 56.100 0.242 0.000 0.897 173 R CB 1.548 31.936 30.300 0.145 0.000 1.236 173 R HN 0.453 nan 8.270 nan 0.000 0.466 174 T N 1.463 116.169 114.554 0.254 0.000 2.928 174 T HA -0.014 4.335 4.350 -0.001 0.000 0.305 174 T C -0.495 174.231 174.700 0.044 0.000 1.035 174 T CA 0.599 62.748 62.100 0.082 0.000 1.145 174 T CB 0.419 69.293 68.868 0.009 0.000 0.963 174 T HN 0.496 nan 8.240 nan 0.000 0.545 175 D N 1.298 121.688 120.400 -0.016 0.000 2.232 175 D HA 0.284 4.923 4.640 -0.001 0.000 0.242 175 D C 1.108 177.402 176.300 -0.010 0.000 1.093 175 D CA -0.491 53.520 54.000 0.019 0.000 0.845 175 D CB 0.953 41.775 40.800 0.036 0.000 1.124 175 D HN 0.515 nan 8.370 nan 0.000 0.467 176 T N 0.321 114.881 114.554 0.010 0.000 3.054 176 T HA 0.337 4.686 4.350 -0.001 0.000 0.255 176 T C 1.235 175.941 174.700 0.010 0.000 1.035 176 T CA -0.238 61.864 62.100 0.003 0.000 0.941 176 T CB 0.112 68.985 68.868 0.007 0.000 1.026 176 T HN 0.318 nan 8.240 nan 0.000 0.533 177 G N 1.010 109.822 108.800 0.020 0.000 2.661 177 G HA2 0.191 4.151 3.960 -0.001 0.000 0.272 177 G HA3 0.191 4.151 3.960 -0.001 0.000 0.272 177 G C -0.230 174.680 174.900 0.017 0.000 1.296 177 G CA -0.648 44.466 45.100 0.024 0.000 0.998 177 G HN 0.461 nan 8.290 nan 0.000 0.553 178 E N 0.738 120.951 120.200 0.020 0.000 2.529 178 E HA 0.032 4.382 4.350 -0.001 0.000 0.259 178 E C -1.894 174.714 176.600 0.013 0.000 0.966 178 E CA -0.829 55.582 56.400 0.017 0.000 0.937 178 E CB 0.451 30.164 29.700 0.022 0.000 0.923 178 E HN 0.069 nan 8.360 nan 0.000 0.468 179 P HA -0.043 nan 4.420 nan 0.000 0.268 179 P C -0.360 176.943 177.300 0.006 0.000 1.204 179 P CA 0.542 63.643 63.100 0.000 0.000 0.768 179 P CB 0.349 32.048 31.700 -0.002 0.000 0.842 180 M N 0.671 120.272 119.600 0.002 0.000 2.472 180 M HA 0.570 5.049 4.480 -0.001 0.000 0.331 180 M C 0.933 177.229 176.300 -0.007 0.000 1.170 180 M CA -0.397 54.904 55.300 0.002 0.000 1.009 180 M CB 1.975 34.576 32.600 0.001 0.000 1.672 180 M HN 0.322 nan 8.290 nan 0.000 0.453 181 G N 1.534 110.328 108.800 -0.010 0.000 2.421 181 G HA2 0.035 3.995 3.960 -0.001 0.000 0.217 181 G HA3 0.035 3.995 3.960 -0.001 0.000 0.217 181 G C 0.551 175.431 174.900 -0.033 0.000 1.143 181 G CA 0.106 45.196 45.100 -0.018 0.000 0.784 181 G HN 0.787 nan 8.290 nan 0.000 0.541 182 R N -1.891 118.583 120.500 -0.045 0.000 2.907 182 R HA 0.476 4.816 4.340 -0.001 0.000 0.246 182 R C -0.437 175.816 176.300 -0.079 0.000 1.082 182 R CA 0.315 56.376 56.100 -0.065 0.000 1.003 182 R CB 0.282 30.526 30.300 -0.093 0.000 1.261 182 R HN 0.774 nan 8.270 nan 0.000 0.474 183 G N 0.909 109.667 108.800 -0.071 0.000 2.278 183 G HA2 0.075 4.035 3.960 -0.001 0.000 0.265 183 G HA3 0.075 4.035 3.960 -0.001 0.000 0.265 183 G C -1.541 173.327 174.900 -0.053 0.000 1.329 183 G CA -0.286 44.763 45.100 -0.085 0.000 1.017 183 G HN 0.571 nan 8.290 nan 0.000 0.472 184 T N 0.470 114.987 114.554 -0.061 0.000 2.952 184 T HA 0.608 4.957 4.350 -0.001 0.000 0.305 184 T C -0.855 173.823 174.700 -0.035 0.000 1.064 184 T CA -0.566 61.507 62.100 -0.045 0.000 1.008 184 T CB 1.916 70.740 68.868 -0.072 0.000 1.078 184 T HN 0.691 nan 8.240 nan 0.000 0.459 185 K N 2.972 123.367 120.400 -0.009 0.000 2.450 185 K HA 0.639 4.958 4.320 -0.001 0.000 0.257 185 K C -1.321 175.295 176.600 0.027 0.000 0.953 185 K CA -0.601 55.684 56.287 -0.003 0.000 0.844 185 K CB 1.123 33.625 32.500 0.004 0.000 1.103 185 K HN 0.367 nan 8.250 nan 0.000 0.429 186 V N 6.706 126.634 119.914 0.023 0.000 2.333 186 V HA 0.351 4.470 4.120 -0.001 0.000 0.274 186 V C -0.056 176.052 176.094 0.023 0.000 1.028 186 V CA -0.678 61.662 62.300 0.065 0.000 0.851 186 V CB 0.993 32.865 31.823 0.081 0.000 1.000 186 V HN 0.681 nan 8.190 nan 0.000 0.456 187 I N 6.321 126.911 120.570 0.035 0.000 2.307 187 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 187 I C -0.280 175.753 176.117 -0.140 0.000 1.021 187 I CA -0.256 60.996 61.300 -0.079 0.000 1.224 187 I CB 1.038 38.982 38.000 -0.094 0.000 1.376 187 I HN 0.363 nan 8.210 nan 0.000 0.470 188 L N 6.349 127.465 121.223 -0.178 0.000 2.261 188 L HA 0.288 4.627 4.340 -0.001 0.000 0.289 188 L C 0.189 176.911 176.870 -0.245 0.000 1.059 188 L CA -0.500 54.227 54.840 -0.189 0.000 0.816 188 L CB -0.056 41.888 42.059 -0.191 0.000 1.191 188 L HN 0.515 nan 8.230 nan 0.000 0.431 189 H N 5.588 124.628 119.070 -0.050 0.000 3.067 189 H HA 0.225 4.781 4.556 -0.001 0.000 0.265 189 H C 0.055 175.353 175.328 -0.051 0.000 1.234 189 H CA -0.341 55.693 56.048 -0.024 0.000 1.452 189 H CB 0.427 30.194 29.762 0.007 0.000 1.527 189 H HN 0.451 nan 8.280 nan 0.000 0.486 190 L N 2.933 124.157 121.223 0.002 0.000 2.461 190 L HA 0.045 4.384 4.340 -0.001 0.000 0.272 190 L C 0.950 177.827 176.870 0.012 0.000 1.197 190 L CA -0.029 54.795 54.840 -0.028 0.000 0.836 190 L CB 0.506 42.556 42.059 -0.016 0.000 1.105 190 L HN 0.370 nan 8.230 nan 0.000 0.477 191 K N 1.479 121.877 120.400 -0.003 0.000 2.380 191 K HA -0.064 4.256 4.320 -0.001 0.000 0.267 191 K C 1.001 177.618 176.600 0.029 0.000 0.990 191 K CA -0.022 56.278 56.287 0.021 0.000 0.946 191 K CB 0.545 33.057 32.500 0.020 0.000 0.937 191 K HN 0.550 nan 8.250 nan 0.000 0.491 192 E N 1.581 121.801 120.200 0.032 0.000 2.160 192 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 192 E C 0.628 177.243 176.600 0.026 0.000 0.991 192 E CA 1.614 58.032 56.400 0.029 0.000 0.810 192 E CB 0.158 29.875 29.700 0.029 0.000 0.742 192 E HN 0.631 nan 8.360 nan 0.000 0.466 193 D N -0.588 119.830 120.400 0.030 0.000 2.325 193 D HA -0.063 4.576 4.640 -0.001 0.000 0.225 193 D C 0.615 176.934 176.300 0.032 0.000 1.096 193 D CA 0.103 54.120 54.000 0.028 0.000 0.844 193 D CB 0.285 41.106 40.800 0.035 0.000 0.925 193 D HN 0.087 nan 8.370 nan 0.000 0.513 194 Q N 0.120 119.947 119.800 0.045 0.000 2.157 194 Q HA 0.086 4.425 4.340 -0.001 0.000 0.229 194 Q C 1.142 177.195 176.000 0.088 0.000 0.827 194 Q CA 0.224 56.086 55.803 0.099 0.000 1.055 194 Q CB 0.653 29.460 28.738 0.115 0.000 1.157 194 Q HN 0.461 nan 8.270 nan 0.000 0.482 195 T N -2.534 112.030 114.554 0.015 0.000 3.160 195 T HA -0.089 4.261 4.350 -0.001 0.000 0.257 195 T C 1.416 176.085 174.700 -0.052 0.000 1.147 195 T CA 0.740 62.845 62.100 0.007 0.000 1.064 195 T CB 0.005 68.876 68.868 0.005 0.000 0.949 195 T HN 0.476 nan 8.240 nan 0.000 0.526 196 E N 0.348 120.441 120.200 -0.179 0.000 2.209 196 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 196 E C 0.892 177.308 176.600 -0.308 0.000 0.993 196 E CA 1.039 57.256 56.400 -0.305 0.000 0.819 196 E CB -0.726 28.689 29.700 -0.476 0.000 0.745 196 E HN 0.669 nan 8.360 nan 0.000 0.477 197 Y N 0.768 121.107 120.300 0.066 0.000 2.529 197 Y HA 0.193 4.742 4.550 -0.001 0.000 0.290 197 Y C 1.651 177.601 175.900 0.085 0.000 1.177 197 Y CA 0.249 58.420 58.100 0.118 0.000 1.305 197 Y CB 0.089 38.680 38.460 0.218 0.000 1.047 197 Y HN 0.032 nan 8.280 nan 0.000 0.522 198 L N -0.576 120.717 121.223 0.118 0.000 2.529 198 L HA 0.095 4.434 4.340 -0.001 0.000 0.223 198 L C 0.339 177.242 176.870 0.054 0.000 1.113 198 L CA 0.264 55.153 54.840 0.081 0.000 0.861 198 L CB -0.050 42.040 42.059 0.052 0.000 1.012 198 L HN 0.083 nan 8.230 nan 0.000 0.461 199 E N 0.936 121.153 120.200 0.029 0.000 2.289 199 E HA -0.033 4.317 4.350 -0.001 0.000 0.278 199 E C 0.630 177.249 176.600 0.031 0.000 1.032 199 E CA -0.140 56.269 56.400 0.014 0.000 0.854 199 E CB 1.371 31.060 29.700 -0.019 0.000 1.046 199 E HN 0.122 nan 8.360 nan 0.000 0.409 200 E N 4.613 124.831 120.200 0.031 0.000 2.049 200 E HA -0.308 4.042 4.350 -0.001 0.000 0.198 200 E C 1.886 178.501 176.600 0.025 0.000 1.007 200 E CA 1.768 58.188 56.400 0.034 0.000 0.809 200 E CB 0.107 29.823 29.700 0.028 0.000 0.749 200 E HN 0.535 nan 8.360 nan 0.000 0.450 201 R N 0.051 120.557 120.500 0.011 0.000 2.120 201 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 201 R C 2.359 178.662 176.300 0.006 0.000 1.123 201 R CA 1.412 57.514 56.100 0.003 0.000 0.975 201 R CB -0.437 29.860 30.300 -0.006 0.000 0.866 201 R HN -0.001 nan 8.270 nan 0.000 0.446 202 R N 1.576 122.080 120.500 0.007 0.000 2.062 202 R HA 0.061 4.400 4.340 -0.001 0.000 0.231 202 R C 2.227 178.566 176.300 0.064 0.000 1.136 202 R CA 1.533 57.641 56.100 0.013 0.000 0.948 202 R CB -0.604 29.673 30.300 -0.038 0.000 0.845 202 R HN 0.329 nan 8.270 nan 0.000 0.430 203 I N 0.664 121.284 120.570 0.083 0.000 2.208 203 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 203 I C 2.446 178.588 176.117 0.043 0.000 1.097 203 I CA 1.615 62.969 61.300 0.089 0.000 1.363 203 I CB -0.355 37.700 38.000 0.091 0.000 1.051 203 I HN 0.221 nan 8.210 nan 0.000 0.413 204 K N 0.999 121.416 120.400 0.028 0.000 2.032 204 K HA -0.277 4.042 4.320 -0.001 0.000 0.209 204 K C 2.160 178.755 176.600 -0.009 0.000 1.048 204 K CA 1.892 58.183 56.287 0.007 0.000 0.927 204 K CB -0.122 32.380 32.500 0.004 0.000 0.712 204 K HN 0.310 nan 8.250 nan 0.000 0.441 205 E N 0.435 120.633 120.200 -0.004 0.000 2.085 205 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 205 E C 1.939 178.523 176.600 -0.027 0.000 0.994 205 E CA 1.556 57.944 56.400 -0.019 0.000 0.801 205 E CB -0.079 29.617 29.700 -0.007 0.000 0.743 205 E HN 0.371 nan 8.360 nan 0.000 0.453 206 I N 0.307 120.886 120.570 0.015 0.000 2.286 206 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 206 I C 2.402 178.522 176.117 0.006 0.000 1.104 206 I CA 0.493 61.819 61.300 0.043 0.000 1.397 206 I CB -0.083 37.968 38.000 0.085 0.000 1.072 206 I HN 0.041 nan 8.210 nan 0.000 0.417 207 V N 1.166 121.070 119.914 -0.017 0.000 2.343 207 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 207 V C 2.534 178.584 176.094 -0.072 0.000 1.051 207 V CA 2.062 64.341 62.300 -0.035 0.000 1.036 207 V CB -0.714 31.093 31.823 -0.027 0.000 0.654 207 V HN 0.436 nan 8.190 nan 0.000 0.451 208 K N 0.358 120.705 120.400 -0.088 0.000 2.097 208 K HA -0.230 4.089 4.320 -0.001 0.000 0.205 208 K C 2.297 178.791 176.600 -0.176 0.000 1.050 208 K CA 1.756 57.965 56.287 -0.131 0.000 0.938 208 K CB -0.139 32.298 32.500 -0.104 0.000 0.718 208 K HN 0.404 nan 8.250 nan 0.000 0.442 209 K N -0.713 119.566 120.400 -0.200 0.000 2.057 209 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 209 K C 1.407 177.780 176.600 -0.378 0.000 1.050 209 K CA 1.335 57.416 56.287 -0.344 0.000 0.935 209 K CB 0.086 32.289 32.500 -0.494 0.000 0.715 209 K HN 0.331 nan 8.250 nan 0.000 0.439 210 H N -1.767 117.257 119.070 -0.077 0.000 3.058 210 H HA 0.251 4.807 4.556 -0.001 0.000 0.258 210 H C 0.281 175.567 175.328 -0.069 0.000 1.015 210 H CA 0.217 56.225 56.048 -0.065 0.000 1.210 210 H CB 1.331 31.050 29.762 -0.072 0.000 1.481 210 H HN 0.024 nan 8.280 nan 0.000 0.492 211 S N 1.196 116.899 115.700 0.005 0.000 2.941 211 S HA 0.012 4.482 4.470 -0.001 0.000 0.251 211 S C 1.640 176.185 174.600 -0.092 0.000 1.029 211 S CA -0.337 57.854 58.200 -0.015 0.000 1.062 211 S CB 0.738 63.932 63.200 -0.010 0.000 0.977 211 S HN 0.459 nan 8.310 nan 0.000 0.552 212 Q N 0.299 119.959 119.800 -0.233 0.000 2.291 212 Q HA 0.025 4.364 4.340 -0.001 0.000 0.205 212 Q C 0.278 175.975 176.000 -0.506 0.000 0.970 212 Q CA 1.446 56.979 55.803 -0.451 0.000 0.876 212 Q CB -0.426 27.878 28.738 -0.724 0.000 0.935 212 Q HN 0.516 nan 8.270 nan 0.000 0.455 213 F N 0.758 120.707 119.950 -0.002 0.000 2.654 213 F HA 0.346 4.872 4.527 -0.001 0.000 0.303 213 F C 0.350 176.141 175.800 -0.015 0.000 1.099 213 F CA -1.343 56.651 58.000 -0.012 0.000 1.270 213 F CB 0.451 39.442 39.000 -0.014 0.000 1.024 213 F HN -0.057 nan 8.300 nan 0.000 0.548 214 I N 1.000 121.643 120.570 0.121 0.000 2.826 214 I HA -0.072 4.097 4.170 -0.001 0.000 0.295 214 I C 1.624 177.767 176.117 0.044 0.000 1.213 214 I CA 0.521 61.879 61.300 0.097 0.000 1.436 214 I CB -0.023 38.038 38.000 0.102 0.000 1.348 214 I HN 0.272 nan 8.210 nan 0.000 0.570 215 G N 6.719 115.476 108.800 -0.071 0.000 3.379 215 G HA2 0.134 4.093 3.960 -0.001 0.000 0.253 215 G HA3 0.134 4.093 3.960 -0.001 0.000 0.253 215 G C -0.222 174.285 174.900 -0.655 0.000 1.262 215 G CA 0.079 44.995 45.100 -0.308 0.000 0.959 215 G HN 0.508 nan 8.290 nan 0.000 0.524 216 Y N -0.633 119.696 120.300 0.049 0.000 2.553 216 Y HA 0.432 4.982 4.550 -0.001 0.000 0.347 216 Y C -2.215 173.722 175.900 0.062 0.000 1.019 216 Y CA -2.772 55.360 58.100 0.054 0.000 1.032 216 Y CB 2.126 40.614 38.460 0.048 0.000 1.284 216 Y HN -0.105 nan 8.280 nan 0.000 0.466 217 P HA 0.280 nan 4.420 nan 0.000 0.276 217 P C -0.718 176.678 177.300 0.159 0.000 1.235 217 P CA 0.278 63.468 63.100 0.151 0.000 0.772 217 P CB 0.853 32.628 31.700 0.126 0.000 0.871 218 I N 2.656 123.292 120.570 0.110 0.000 2.355 218 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 218 I C 0.269 176.441 176.117 0.090 0.000 0.999 218 I CA -0.250 61.110 61.300 0.100 0.000 1.163 218 I CB 1.391 39.433 38.000 0.069 0.000 1.316 218 I HN 0.149 nan 8.210 nan 0.000 0.454 219 T N 7.173 121.801 114.554 0.124 0.000 2.749 219 T HA 0.333 4.683 4.350 -0.001 0.000 0.287 219 T C -0.354 174.489 174.700 0.238 0.000 0.970 219 T CA -0.359 61.836 62.100 0.158 0.000 0.980 219 T CB 1.181 70.165 68.868 0.193 0.000 0.924 219 T HN 0.216 nan 8.240 nan 0.000 0.456 220 L N 5.679 127.008 121.223 0.176 0.000 2.268 220 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 220 L C -0.921 176.114 176.870 0.275 0.000 1.064 220 L CA -0.535 54.421 54.840 0.194 0.000 0.824 220 L CB -0.747 41.373 42.059 0.101 0.000 1.202 220 L HN 0.393 nan 8.230 nan 0.000 0.433 221 F N 4.588 124.540 119.950 0.002 0.000 2.459 221 F HA 0.390 4.916 4.527 -0.001 0.000 0.346 221 F C 0.740 176.543 175.800 0.005 0.000 1.128 221 F CA -0.189 57.811 58.000 0.000 0.000 1.268 221 F CB 0.823 39.825 39.000 0.003 0.000 1.161 221 F HN 0.412 nan 8.300 nan 0.000 0.583 222 V N -0.582 119.411 119.914 0.131 0.000 3.103 222 V HA 0.635 4.754 4.120 -0.001 0.000 0.318 222 V C -0.272 175.868 176.094 0.077 0.000 1.114 222 V CA -1.009 61.341 62.300 0.084 0.000 1.020 222 V CB 1.762 33.605 31.823 0.034 0.000 1.085 222 V HN 0.729 nan 8.190 nan 0.000 0.446 223 E N 0.000 120.235 120.200 0.058 0.000 2.725 223 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.430 56.400 0.050 0.000 0.976 223 E CB 0.000 29.729 29.700 0.049 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440