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 2boo_1_A DATA FIRST_RESID 17 DATA SEQUENCE PIIPANLPED WQEALLPEFS APYFHELTDF LRQERKEYTI YPPAPDVFNA DATA SEQUENCE LRYTPLGEVK VLILGQDPYH GPNQAHGLSF SVRPGVRVPP SLRNIYKELT DATA SEQUENCE EDIPGFVAPK HGYLRSWAEQ GVLLLNAVLT VRAGQANSHQ GKGWEHFTDA DATA SEQUENCE VIKAVNAKEE RVVFILWGSY ARKKKKLITG KNHVVIESGH PSPLSEQYFF DATA SEQUENCE GTRPFSKTNE ALEKAGRGPV EWQLPATVTE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.216 177.300 -0.140 0.000 1.155 17 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 17 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 18 I N 0.307 120.796 120.570 -0.135 0.000 2.099 18 I HA -0.113 4.056 4.170 -0.001 0.000 0.239 18 I C 0.778 176.699 176.117 -0.326 0.000 1.066 18 I CA 1.190 62.389 61.300 -0.169 0.000 1.324 18 I CB -0.104 37.855 38.000 -0.068 0.000 1.037 18 I HN -0.038 nan 8.210 nan 0.000 0.401 19 I N 2.365 122.722 120.570 -0.355 0.000 2.371 19 I HA 0.149 4.318 4.170 -0.001 0.000 0.290 19 I C -1.873 173.899 176.117 -0.575 0.000 1.028 19 I CA -1.945 58.975 61.300 -0.633 0.000 1.345 19 I CB 0.363 38.146 38.000 -0.361 0.000 1.407 19 I HN -0.046 nan 8.210 nan 0.000 0.501 20 P HA 0.044 nan 4.420 nan 0.000 0.270 20 P C 0.333 177.457 177.300 -0.293 0.000 1.227 20 P CA -0.214 62.591 63.100 -0.491 0.000 0.788 20 P CB 0.598 31.875 31.700 -0.705 0.000 0.926 21 A N 2.739 125.471 122.820 -0.146 0.000 2.546 21 A HA -0.206 4.113 4.320 -0.001 0.000 0.190 21 A C 0.661 178.216 177.584 -0.048 0.000 1.102 21 A CA 1.820 53.815 52.037 -0.070 0.000 0.909 21 A CB -1.951 17.043 19.000 -0.011 0.000 0.818 21 A HN 0.778 nan 8.150 nan 0.000 0.557 22 N N -0.228 118.470 118.700 -0.002 0.000 3.124 22 N HA 0.448 5.188 4.740 -0.001 0.000 0.284 22 N C -1.126 174.410 175.510 0.044 0.000 1.209 22 N CA -0.162 52.906 53.050 0.029 0.000 1.149 22 N CB 0.362 38.886 38.487 0.060 0.000 1.434 22 N HN 0.280 nan 8.380 nan 0.000 0.529 23 L N 1.364 122.603 121.223 0.027 0.000 2.317 23 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 23 L C -2.119 174.834 176.870 0.140 0.000 1.024 23 L CA -2.269 52.619 54.840 0.081 0.000 0.810 23 L CB 1.113 43.185 42.059 0.021 0.000 1.240 23 L HN 0.238 nan 8.230 nan 0.000 0.427 24 P HA 0.067 nan 4.420 nan 0.000 0.269 24 P C -0.142 177.258 177.300 0.165 0.000 1.217 24 P CA -0.081 63.134 63.100 0.192 0.000 0.783 24 P CB 0.621 32.465 31.700 0.240 0.000 0.898 25 E N 0.805 121.057 120.200 0.088 0.000 2.107 25 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 25 E C 1.341 177.967 176.600 0.042 0.000 0.982 25 E CA 1.412 57.849 56.400 0.062 0.000 0.809 25 E CB -0.665 29.055 29.700 0.033 0.000 0.756 25 E HN 0.566 nan 8.360 nan 0.000 0.459 26 D N -0.183 120.199 120.400 -0.029 0.000 2.144 26 D HA -0.212 4.427 4.640 -0.001 0.000 0.199 26 D C 1.443 177.698 176.300 -0.075 0.000 0.984 26 D CA 0.915 54.844 54.000 -0.118 0.000 0.834 26 D CB -0.921 39.722 40.800 -0.262 0.000 0.955 26 D HN 0.352 nan 8.370 nan 0.000 0.465 27 W N 1.053 122.392 121.300 0.066 0.000 2.436 27 W HA 0.036 4.695 4.660 -0.001 0.000 0.284 27 W C 2.717 179.315 176.519 0.131 0.000 1.225 27 W CA 0.300 57.700 57.345 0.091 0.000 1.271 27 W CB -0.095 29.442 29.460 0.128 0.000 1.114 27 W HN -0.021 nan 8.180 nan 0.000 0.559 28 Q N 0.503 120.508 119.800 0.342 0.000 2.030 28 Q HA -0.298 4.042 4.340 -0.001 0.000 0.204 28 Q C 2.026 178.135 176.000 0.180 0.000 0.986 28 Q CA 2.049 58.006 55.803 0.256 0.000 0.843 28 Q CB -0.527 28.299 28.738 0.147 0.000 0.904 28 Q HN 0.432 nan 8.270 nan 0.000 0.420 29 E N 0.509 120.779 120.200 0.116 0.000 2.049 29 E HA -0.257 4.092 4.350 -0.001 0.000 0.198 29 E C 1.925 178.572 176.600 0.080 0.000 1.007 29 E CA 1.338 57.780 56.400 0.071 0.000 0.809 29 E CB -0.158 29.559 29.700 0.028 0.000 0.749 29 E HN 0.348 nan 8.360 nan 0.000 0.450 30 A N 0.354 123.233 122.820 0.098 0.000 1.930 30 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 30 A C 2.022 179.652 177.584 0.077 0.000 1.175 30 A CA 1.323 53.417 52.037 0.096 0.000 0.627 30 A CB -0.200 18.884 19.000 0.141 0.000 0.815 30 A HN 0.363 nan 8.150 nan 0.000 0.443 31 L N -1.355 119.918 121.223 0.082 0.000 2.858 31 L HA 0.202 4.542 4.340 -0.001 0.000 0.251 31 L C 1.803 178.554 176.870 -0.198 0.000 1.149 31 L CA -0.209 54.544 54.840 -0.146 0.000 0.955 31 L CB 0.142 42.011 42.059 -0.316 0.000 1.289 31 L HN 0.289 nan 8.230 nan 0.000 0.542 32 L N 2.081 123.372 121.223 0.112 0.000 2.034 32 L HA -0.160 4.180 4.340 -0.001 0.000 0.217 32 L C -0.511 176.387 176.870 0.047 0.000 1.077 32 L CA 2.460 57.393 54.840 0.155 0.000 0.769 32 L CB -1.160 40.974 42.059 0.125 0.000 0.890 32 L HN 0.110 nan 8.230 nan 0.000 0.435 33 P HA -0.150 nan 4.420 nan 0.000 0.218 33 P C 1.196 178.503 177.300 0.012 0.000 1.146 33 P CA 1.382 64.495 63.100 0.022 0.000 0.813 33 P CB -0.037 31.680 31.700 0.028 0.000 0.778 34 E N -1.555 118.593 120.200 -0.085 0.000 2.075 34 E HA -0.011 4.339 4.350 -0.001 0.000 0.190 34 E C 1.887 178.286 176.600 -0.335 0.000 0.969 34 E CA 0.906 57.249 56.400 -0.094 0.000 0.815 34 E CB -0.981 28.680 29.700 -0.065 0.000 0.776 34 E HN 0.275 nan 8.360 nan 0.000 0.457 35 F N 2.054 121.775 119.950 -0.382 0.000 2.216 35 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 35 F C 2.461 178.100 175.800 -0.267 0.000 1.085 35 F CA 1.327 58.907 58.000 -0.700 0.000 1.326 35 F CB -0.635 38.058 39.000 -0.512 0.000 1.027 35 F HN -0.022 nan 8.300 nan 0.000 0.497 36 S N -1.137 114.624 115.700 0.101 0.000 2.556 36 S HA 0.500 4.969 4.470 -0.001 0.000 0.216 36 S C 0.925 175.623 174.600 0.164 0.000 0.970 36 S CA -0.076 58.245 58.200 0.201 0.000 0.912 36 S CB -0.563 62.711 63.200 0.123 0.000 0.790 36 S HN 0.133 nan 8.310 nan 0.000 0.504 37 A N 2.784 125.657 122.820 0.088 0.000 2.371 37 A HA 0.587 4.906 4.320 -0.001 0.000 0.257 37 A C -1.131 176.471 177.584 0.030 0.000 1.089 37 A CA -1.552 50.511 52.037 0.043 0.000 0.794 37 A CB 0.054 19.101 19.000 0.077 0.000 1.029 37 A HN 0.175 nan 8.150 nan 0.000 0.488 38 P HA -0.256 nan 4.420 nan 0.000 0.216 38 P C 1.198 178.525 177.300 0.045 0.000 1.154 38 P CA 2.288 65.375 63.100 -0.021 0.000 0.865 38 P CB -0.232 31.465 31.700 -0.005 0.000 0.789 39 Y N -2.520 117.823 120.300 0.072 0.000 2.274 39 Y HA -0.117 4.432 4.550 -0.001 0.000 0.290 39 Y C 2.101 178.039 175.900 0.064 0.000 1.145 39 Y CA 0.759 58.884 58.100 0.041 0.000 1.203 39 Y CB -1.598 36.867 38.460 0.009 0.000 0.984 39 Y HN -0.125 nan 8.280 nan 0.000 0.533 40 F N 0.883 120.353 119.950 -0.799 0.000 2.163 40 F HA -0.034 4.492 4.527 -0.001 0.000 0.297 40 F C 2.213 177.893 175.800 -0.201 0.000 1.094 40 F CA 1.669 59.331 58.000 -0.564 0.000 1.290 40 F CB -0.401 38.271 39.000 -0.546 0.000 1.017 40 F HN 0.078 nan 8.300 nan 0.000 0.483 41 H N 0.090 119.144 119.070 -0.027 0.000 2.352 41 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 41 H C 2.031 177.303 175.328 -0.093 0.000 1.097 41 H CA 1.985 58.019 56.048 -0.025 0.000 1.311 41 H CB -0.436 29.329 29.762 0.005 0.000 1.377 41 H HN 0.371 nan 8.280 nan 0.000 0.504 42 E N -0.215 120.005 120.200 0.033 0.000 2.106 42 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 42 E C 2.011 178.556 176.600 -0.092 0.000 0.984 42 E CA 0.780 57.171 56.400 -0.015 0.000 0.806 42 E CB -0.081 29.612 29.700 -0.012 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 L N 1.301 122.384 121.223 -0.234 0.000 2.017 43 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 43 L C 2.521 179.192 176.870 -0.332 0.000 1.073 43 L CA 2.471 57.080 54.840 -0.384 0.000 0.745 43 L CB -1.001 40.609 42.059 -0.748 0.000 0.894 43 L HN 0.205 nan 8.230 nan 0.000 0.432 44 T N -4.214 110.099 114.554 -0.400 0.000 2.867 44 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 44 T C 1.626 176.259 174.700 -0.111 0.000 1.057 44 T CA 1.216 63.163 62.100 -0.256 0.000 1.136 44 T CB -0.616 68.112 68.868 -0.233 0.000 0.874 44 T HN 0.329 nan 8.240 nan 0.000 0.466 45 D N 0.638 121.001 120.400 -0.062 0.000 2.097 45 D HA 0.010 4.650 4.640 -0.001 0.000 0.197 45 D C 1.523 177.825 176.300 0.003 0.000 0.984 45 D CA 0.663 54.655 54.000 -0.014 0.000 0.826 45 D CB -0.666 40.144 40.800 0.017 0.000 0.973 45 D HN 0.418 nan 8.370 nan 0.000 0.460 46 F N 1.430 121.297 119.950 -0.138 0.000 2.087 46 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 46 F C 1.991 177.710 175.800 -0.136 0.000 1.100 46 F CA 1.437 59.347 58.000 -0.150 0.000 1.226 46 F CB -0.427 38.440 39.000 -0.222 0.000 0.983 46 F HN -0.069 nan 8.300 nan 0.000 0.479 47 L N -0.344 120.733 121.223 -0.243 0.000 2.027 47 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 47 L C 2.723 179.486 176.870 -0.177 0.000 1.074 47 L CA 1.388 56.070 54.840 -0.264 0.000 0.745 47 L CB -0.768 41.244 42.059 -0.078 0.000 0.898 47 L HN 0.045 nan 8.230 nan 0.000 0.433 48 R N -0.152 120.282 120.500 -0.111 0.000 2.112 48 R HA -0.292 4.047 4.340 -0.001 0.000 0.242 48 R C 2.379 178.624 176.300 -0.092 0.000 1.137 48 R CA 2.244 58.299 56.100 -0.074 0.000 0.944 48 R CB -0.321 29.949 30.300 -0.049 0.000 0.857 48 R HN 0.256 nan 8.270 nan 0.000 0.435 49 Q N 0.571 120.296 119.800 -0.124 0.000 2.079 49 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 49 Q C 1.736 177.655 176.000 -0.135 0.000 0.974 49 Q CA 1.553 57.288 55.803 -0.113 0.000 0.840 49 Q CB 0.022 28.707 28.738 -0.088 0.000 0.898 49 Q HN 0.233 nan 8.270 nan 0.000 0.430 50 E N 0.152 120.186 120.200 -0.275 0.000 2.110 50 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 50 E C 1.985 178.588 176.600 0.005 0.000 0.988 50 E CA 0.983 57.281 56.400 -0.170 0.000 0.804 50 E CB -0.095 29.334 29.700 -0.453 0.000 0.745 50 E HN 0.409 nan 8.360 nan 0.000 0.458 51 R N 0.791 121.259 120.500 -0.054 0.000 2.189 51 R HA -0.063 4.276 4.340 -0.001 0.000 0.218 51 R C 2.227 178.506 176.300 -0.035 0.000 1.074 51 R CA 0.958 57.044 56.100 -0.024 0.000 0.991 51 R CB -0.015 30.270 30.300 -0.025 0.000 0.883 51 R HN 0.167 nan 8.270 nan 0.000 0.457 52 K N -0.009 120.360 120.400 -0.051 0.000 2.400 52 K HA 0.016 4.336 4.320 -0.001 0.000 0.194 52 K C 0.922 177.452 176.600 -0.116 0.000 1.033 52 K CA 0.741 56.987 56.287 -0.068 0.000 1.021 52 K CB 0.393 32.858 32.500 -0.059 0.000 0.808 52 K HN 0.181 nan 8.250 nan 0.000 0.505 53 E N -0.197 119.908 120.200 -0.159 0.000 2.340 53 E HA 0.105 4.454 4.350 -0.001 0.000 0.198 53 E C -0.423 175.794 176.600 -0.639 0.000 0.961 53 E CA 0.233 56.387 56.400 -0.410 0.000 0.905 53 E CB 0.313 29.690 29.700 -0.539 0.000 0.884 53 E HN 0.174 nan 8.360 nan 0.000 0.491 54 Y N -0.317 119.934 120.300 -0.081 0.000 2.609 54 Y HA 0.309 4.858 4.550 -0.001 0.000 0.342 54 Y C 0.028 175.850 175.900 -0.130 0.000 1.058 54 Y CA -1.119 56.924 58.100 -0.096 0.000 1.055 54 Y CB 1.657 40.060 38.460 -0.094 0.000 1.292 54 Y HN -0.350 nan 8.280 nan 0.000 0.476 55 T N 3.957 118.503 114.554 -0.013 0.000 2.780 55 T HA 0.435 4.785 4.350 -0.001 0.000 0.294 55 T C -0.506 173.992 174.700 -0.336 0.000 0.949 55 T CA -0.248 61.736 62.100 -0.192 0.000 1.074 55 T CB -0.101 68.612 68.868 -0.257 0.000 0.910 55 T HN 0.184 nan 8.240 nan 0.000 0.501 56 I N 3.866 124.252 120.570 -0.307 0.000 2.441 56 I HA 0.401 4.571 4.170 -0.001 0.000 0.295 56 I C -0.365 175.596 176.117 -0.260 0.000 0.994 56 I CA -1.090 60.053 61.300 -0.262 0.000 1.144 56 I CB 1.251 39.225 38.000 -0.044 0.000 1.314 56 I HN 0.665 nan 8.210 nan 0.000 0.445 57 Y N 6.023 126.313 120.300 -0.017 0.000 2.446 57 Y HA 0.433 4.982 4.550 -0.001 0.000 0.338 57 Y C -1.950 173.919 175.900 -0.051 0.000 1.055 57 Y CA -2.206 55.889 58.100 -0.009 0.000 1.101 57 Y CB 2.062 40.531 38.460 0.015 0.000 1.221 57 Y HN 0.393 nan 8.280 nan 0.000 0.460 58 P HA 0.180 nan 4.420 nan 0.000 0.279 58 P C -2.716 174.671 177.300 0.145 0.000 1.282 58 P CA -1.806 61.390 63.100 0.160 0.000 0.788 58 P CB 0.058 31.794 31.700 0.060 0.000 1.139 59 P HA -0.018 nan 4.420 nan 0.000 0.267 59 P C 0.804 178.151 177.300 0.077 0.000 1.200 59 P CA 0.365 63.531 63.100 0.111 0.000 0.772 59 P CB -0.069 31.699 31.700 0.112 0.000 0.855 60 A N 5.156 128.019 122.820 0.072 0.000 1.927 60 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 60 A C -0.454 177.186 177.584 0.093 0.000 1.185 60 A CA 1.976 54.059 52.037 0.077 0.000 0.639 60 A CB -2.530 16.514 19.000 0.073 0.000 0.820 60 A HN 0.526 nan 8.150 nan 0.000 0.451 61 P HA -0.002 nan 4.420 nan 0.000 0.230 61 P C 0.076 177.435 177.300 0.099 0.000 1.158 61 P CA 0.973 64.133 63.100 0.099 0.000 0.769 61 P CB 0.055 31.807 31.700 0.087 0.000 0.807 62 D N -1.671 118.774 120.400 0.075 0.000 2.379 62 D HA 0.031 4.670 4.640 -0.001 0.000 0.208 62 D C 1.848 178.119 176.300 -0.049 0.000 1.065 62 D CA 0.165 54.191 54.000 0.044 0.000 0.848 62 D CB -0.044 40.804 40.800 0.079 0.000 0.949 62 D HN -0.057 nan 8.370 nan 0.000 0.509 63 V N 0.462 120.319 119.914 -0.095 0.000 2.380 63 V HA -0.224 3.896 4.120 -0.001 0.000 0.251 63 V C 1.263 177.014 176.094 -0.573 0.000 1.063 63 V CA 1.443 63.521 62.300 -0.370 0.000 1.055 63 V CB -0.445 31.125 31.823 -0.422 0.000 0.657 63 V HN 0.147 nan 8.190 nan 0.000 0.455 64 F N -0.256 119.652 119.950 -0.070 0.000 2.684 64 F HA 0.303 4.829 4.527 -0.001 0.000 0.298 64 F C 1.599 177.291 175.800 -0.180 0.000 1.120 64 F CA -0.314 57.638 58.000 -0.080 0.000 1.332 64 F CB -0.521 38.483 39.000 0.008 0.000 0.986 64 F HN 0.065 nan 8.300 nan 0.000 0.524 65 N N 1.008 119.610 118.700 -0.162 0.000 2.289 65 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 65 N C 2.153 177.346 175.510 -0.528 0.000 1.016 65 N CA 1.074 53.847 53.050 -0.462 0.000 0.872 65 N CB -0.166 38.044 38.487 -0.461 0.000 0.973 65 N HN 0.337 nan 8.380 nan 0.000 0.433 66 A N 0.707 123.373 122.820 -0.257 0.000 1.933 66 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 66 A C 2.211 179.754 177.584 -0.070 0.000 1.175 66 A CA 0.919 52.880 52.037 -0.128 0.000 0.628 66 A CB -0.542 18.405 19.000 -0.090 0.000 0.814 66 A HN 0.248 nan 8.150 nan 0.000 0.444 67 L N -1.394 119.747 121.223 -0.136 0.000 2.240 67 L HA -0.071 4.268 4.340 -0.001 0.000 0.211 67 L C 2.753 179.686 176.870 0.105 0.000 1.106 67 L CA 0.741 55.461 54.840 -0.200 0.000 0.793 67 L CB -0.464 41.263 42.059 -0.554 0.000 0.927 67 L HN 0.327 nan 8.230 nan 0.000 0.446 68 R N -0.525 119.971 120.500 -0.007 0.000 2.066 68 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 68 R C 2.168 178.605 176.300 0.229 0.000 1.131 68 R CA 1.354 57.496 56.100 0.070 0.000 0.955 68 R CB -0.377 29.888 30.300 -0.059 0.000 0.851 68 R HN 0.258 nan 8.270 nan 0.000 0.432 69 Y N 0.493 120.889 120.300 0.160 0.000 2.457 69 Y HA 0.063 4.613 4.550 -0.001 0.000 0.292 69 Y C 0.727 176.720 175.900 0.156 0.000 1.125 69 Y CA 0.302 58.485 58.100 0.138 0.000 1.254 69 Y CB 0.077 38.603 38.460 0.109 0.000 1.012 69 Y HN -0.136 nan 8.280 nan 0.000 0.555 70 T N 2.906 117.670 114.554 0.351 0.000 3.141 70 T HA 0.279 4.629 4.350 -0.001 0.000 0.377 70 T C -2.864 172.105 174.700 0.449 0.000 1.258 70 T CA -1.524 60.767 62.100 0.318 0.000 1.263 70 T CB 1.651 70.691 68.868 0.286 0.000 1.066 70 T HN -0.221 nan 8.240 nan 0.000 0.546 71 P HA 0.115 nan 4.420 nan 0.000 0.269 71 P C 1.139 178.310 177.300 -0.215 0.000 1.215 71 P CA -0.665 62.498 63.100 0.104 0.000 0.780 71 P CB 0.750 32.463 31.700 0.022 0.000 0.898 72 L N 3.364 124.013 121.223 -0.956 0.000 2.043 72 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 72 L C 2.161 178.766 176.870 -0.442 0.000 1.075 72 L CA 2.700 56.901 54.840 -1.064 0.000 0.752 72 L CB -1.657 39.466 42.059 -1.560 0.000 0.891 72 L HN 0.534 nan 8.230 nan 0.000 0.432 73 G N -1.565 107.045 108.800 -0.316 0.000 2.598 73 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.215 73 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.215 73 G C 1.234 176.072 174.900 -0.104 0.000 1.131 73 G CA 0.606 45.604 45.100 -0.171 0.000 0.785 73 G HN 0.608 nan 8.290 nan 0.000 0.539 74 E N -0.226 119.924 120.200 -0.083 0.000 2.481 74 E HA 0.136 4.485 4.350 -0.001 0.000 0.198 74 E C -0.042 176.542 176.600 -0.027 0.000 1.027 74 E CA -0.352 56.028 56.400 -0.034 0.000 0.900 74 E CB 1.049 30.753 29.700 0.007 0.000 0.993 74 E HN 0.151 nan 8.360 nan 0.000 0.482 75 V N 2.500 122.389 119.914 -0.043 0.000 2.450 75 V HA -0.033 4.086 4.120 -0.001 0.000 0.281 75 V C 1.075 177.113 176.094 -0.094 0.000 1.019 75 V CA 0.831 63.106 62.300 -0.042 0.000 1.062 75 V CB 0.813 32.615 31.823 -0.035 0.000 0.979 75 V HN 0.172 nan 8.190 nan 0.000 0.477 76 K N 3.203 123.541 120.400 -0.103 0.000 2.387 76 K HA 0.320 4.639 4.320 -0.001 0.000 0.197 76 K C -0.311 176.184 176.600 -0.175 0.000 1.127 76 K CA 0.393 56.608 56.287 -0.121 0.000 0.950 76 K CB 1.228 33.665 32.500 -0.105 0.000 1.017 76 K HN 0.516 nan 8.250 nan 0.000 0.519 77 V N 1.880 121.687 119.914 -0.179 0.000 2.760 77 V HA 0.375 4.494 4.120 -0.001 0.000 0.309 77 V C -1.214 174.757 176.094 -0.205 0.000 1.077 77 V CA -0.918 61.266 62.300 -0.194 0.000 0.910 77 V CB 2.474 34.248 31.823 -0.082 0.000 1.008 77 V HN 0.085 nan 8.190 nan 0.000 0.424 78 L N 5.478 126.518 121.223 -0.304 0.000 2.342 78 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 78 L C -1.157 175.647 176.870 -0.109 0.000 0.997 78 L CA -0.393 54.328 54.840 -0.198 0.000 0.838 78 L CB 1.056 42.943 42.059 -0.287 0.000 1.224 78 L HN 0.634 nan 8.230 nan 0.000 0.416 79 I N 5.886 126.440 120.570 -0.026 0.000 2.359 79 I HA 0.230 4.399 4.170 -0.001 0.000 0.284 79 I C -0.612 175.577 176.117 0.119 0.000 1.018 79 I CA -0.645 60.624 61.300 -0.050 0.000 1.173 79 I CB 1.649 39.621 38.000 -0.047 0.000 1.326 79 I HN 0.435 nan 8.210 nan 0.000 0.462 80 L N 6.457 127.740 121.223 0.100 0.000 2.281 80 L HA 0.648 4.988 4.340 -0.001 0.000 0.285 80 L C 0.542 177.551 176.870 0.233 0.000 1.074 80 L CA 0.460 55.383 54.840 0.139 0.000 0.817 80 L CB 0.924 43.047 42.059 0.106 0.000 1.168 80 L HN 0.630 nan 8.230 nan 0.000 0.434 81 G N 2.754 111.594 108.800 0.068 0.000 2.642 81 G HA2 0.368 4.328 3.960 -0.001 0.000 0.291 81 G HA3 0.368 4.328 3.960 -0.001 0.000 0.291 81 G C -0.270 174.571 174.900 -0.099 0.000 1.345 81 G CA -0.186 44.854 45.100 -0.100 0.000 1.043 81 G HN 0.565 nan 8.290 nan 0.000 0.528 82 Q N -0.859 118.847 119.800 -0.158 0.000 2.010 82 Q HA 0.157 4.497 4.340 -0.001 0.000 0.215 82 Q C 0.329 176.186 176.000 -0.238 0.000 0.984 82 Q CA 1.193 56.886 55.803 -0.183 0.000 0.853 82 Q CB -0.012 28.634 28.738 -0.153 0.000 0.922 82 Q HN 0.664 nan 8.270 nan 0.000 0.478 83 D N -1.022 119.230 120.400 -0.247 0.000 2.497 83 D HA 0.454 5.094 4.640 -0.001 0.000 0.243 83 D C -2.501 173.614 176.300 -0.308 0.000 1.039 83 D CA -2.045 51.808 54.000 -0.245 0.000 1.052 83 D CB 0.251 40.949 40.800 -0.169 0.000 1.344 83 D HN 0.017 nan 8.370 nan 0.000 0.553 84 P HA 0.129 nan 4.420 nan 0.000 0.272 84 P C -0.613 176.559 177.300 -0.212 0.000 1.240 84 P CA -0.103 62.835 63.100 -0.270 0.000 0.791 84 P CB 0.057 31.673 31.700 -0.139 0.000 0.978 85 Y N 0.637 120.875 120.300 -0.103 0.000 2.597 85 Y HA 0.056 4.605 4.550 -0.001 0.000 0.336 85 Y C 1.781 177.630 175.900 -0.086 0.000 1.216 85 Y CA 0.856 58.869 58.100 -0.145 0.000 1.463 85 Y CB -0.132 38.229 38.460 -0.164 0.000 1.303 85 Y HN 0.530 nan 8.280 nan 0.000 0.576 86 H N -0.863 118.295 119.070 0.147 0.000 2.528 86 H HA 0.476 5.032 4.556 -0.001 0.000 0.282 86 H C 0.465 175.916 175.328 0.206 0.000 1.097 86 H CA -0.398 55.768 56.048 0.197 0.000 1.121 86 H CB -0.081 29.756 29.762 0.125 0.000 1.590 86 H HN 0.608 nan 8.280 nan 0.000 0.553 87 G N 0.485 109.237 108.800 -0.080 0.000 2.521 87 G HA2 0.461 4.420 3.960 -0.001 0.000 0.323 87 G HA3 0.461 4.420 3.960 -0.001 0.000 0.323 87 G C -2.729 171.924 174.900 -0.412 0.000 1.211 87 G CA -2.435 42.612 45.100 -0.089 0.000 0.979 87 G HN 0.057 nan 8.290 nan 0.000 0.490 88 P HA 0.120 nan 4.420 nan 0.000 0.267 88 P C 0.283 177.423 177.300 -0.267 0.000 1.209 88 P CA 0.047 63.011 63.100 -0.226 0.000 0.763 88 P CB 0.534 32.227 31.700 -0.011 0.000 0.816 89 N N 0.981 119.498 118.700 -0.304 0.000 2.909 89 N HA -0.190 4.549 4.740 -0.001 0.000 0.242 89 N C 0.816 176.235 175.510 -0.152 0.000 0.975 89 N CA 0.985 53.934 53.050 -0.168 0.000 0.921 89 N CB -0.764 37.663 38.487 -0.100 0.000 1.112 89 N HN 0.583 nan 8.380 nan 0.000 0.581 90 Q N 0.476 120.147 119.800 -0.215 0.000 1.937 90 Q HA 0.223 4.562 4.340 -0.001 0.000 0.198 90 Q C 0.964 177.013 176.000 0.081 0.000 0.977 90 Q CA 1.259 56.989 55.803 -0.123 0.000 0.836 90 Q CB -0.010 28.608 28.738 -0.200 0.000 0.899 90 Q HN 0.406 nan 8.270 nan 0.000 0.437 91 A N 1.423 124.299 122.820 0.092 0.000 2.477 91 A HA 0.092 4.411 4.320 -0.001 0.000 0.246 91 A C -0.192 177.513 177.584 0.201 0.000 1.078 91 A CA 0.261 52.403 52.037 0.175 0.000 0.770 91 A CB -0.322 18.723 19.000 0.074 0.000 1.011 91 A HN 0.675 nan 8.150 nan 0.000 0.494 92 H N -0.227 118.898 119.070 0.092 0.000 2.865 92 H HA 0.494 5.049 4.556 -0.000 0.000 0.247 92 H C 0.673 176.044 175.328 0.073 0.000 1.181 92 H CA 0.162 56.273 56.048 0.105 0.000 0.975 92 H CB 0.025 29.899 29.762 0.186 0.000 1.899 92 H HN 1.412 nan 8.280 nan 0.000 0.651 93 G N 0.666 109.359 108.800 -0.178 0.000 2.148 93 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.203 93 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.203 93 G C -0.404 174.332 174.900 -0.272 0.000 0.993 93 G CA 0.026 44.995 45.100 -0.218 0.000 0.661 93 G HN 0.343 nan 8.290 nan 0.000 0.518 94 L N 1.599 122.614 121.223 -0.347 0.000 2.362 94 L HA 0.638 4.977 4.340 -0.001 0.000 0.271 94 L C 1.033 177.812 176.870 -0.153 0.000 1.002 94 L CA -0.707 54.002 54.840 -0.220 0.000 0.818 94 L CB 2.032 43.960 42.059 -0.218 0.000 1.298 94 L HN 0.350 nan 8.230 nan 0.000 0.420 95 S N 0.714 116.371 115.700 -0.071 0.000 2.560 95 S HA 0.224 4.694 4.470 -0.001 0.000 0.284 95 S C 0.583 175.260 174.600 0.129 0.000 1.327 95 S CA -0.207 57.921 58.200 -0.120 0.000 1.055 95 S CB 0.197 63.367 63.200 -0.049 0.000 0.868 95 S HN 0.632 nan 8.310 nan 0.000 0.506 96 F N -0.810 119.161 119.950 0.035 0.000 2.691 96 F HA -0.254 4.273 4.527 -0.001 0.000 0.487 96 F C 1.318 177.344 175.800 0.377 0.000 0.547 96 F CA 1.329 59.451 58.000 0.202 0.000 0.988 96 F CB -1.910 37.242 39.000 0.253 0.000 1.675 96 F HN 0.755 nan 8.300 nan 0.000 0.269 97 S N -0.111 115.848 115.700 0.431 0.000 2.610 97 S HA 0.704 5.174 4.470 -0.001 0.000 0.273 97 S C -0.108 174.791 174.600 0.498 0.000 1.274 97 S CA 0.048 58.492 58.200 0.406 0.000 1.023 97 S CB 1.270 64.694 63.200 0.373 0.000 0.962 97 S HN 0.644 nan 8.310 nan 0.000 0.523 98 V N 2.241 122.395 119.914 0.399 0.000 3.155 98 V HA 0.707 4.827 4.120 -0.001 0.000 0.313 98 V C -0.286 175.926 176.094 0.197 0.000 1.162 98 V CA -1.348 61.126 62.300 0.289 0.000 1.048 98 V CB 1.263 33.074 31.823 -0.019 0.000 1.092 98 V HN 0.927 nan 8.190 nan 0.000 0.447 99 R N 1.015 121.518 120.500 0.006 0.000 2.679 99 R HA 0.412 4.751 4.340 -0.001 0.000 0.269 99 R C -2.443 173.738 176.300 -0.199 0.000 1.076 99 R CA -1.319 54.657 56.100 -0.207 0.000 1.160 99 R CB 0.142 30.328 30.300 -0.190 0.000 1.054 99 R HN 0.563 nan 8.270 nan 0.000 0.507 100 P HA 0.043 nan 4.420 nan 0.000 0.271 100 P C 0.261 177.457 177.300 -0.173 0.000 1.218 100 P CA 0.425 63.351 63.100 -0.291 0.000 0.780 100 P CB 0.747 32.163 31.700 -0.473 0.000 0.901 101 G N 0.411 109.155 108.800 -0.093 0.000 2.159 101 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.256 101 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.256 101 G C -0.069 174.797 174.900 -0.056 0.000 0.977 101 G CA -0.127 44.932 45.100 -0.068 0.000 0.652 101 G HN 0.530 nan 8.290 nan 0.000 0.531 102 V N 0.834 120.716 119.914 -0.054 0.000 2.581 102 V HA 0.564 4.683 4.120 -0.001 0.000 0.303 102 V C 1.097 177.158 176.094 -0.056 0.000 1.041 102 V CA -0.916 61.343 62.300 -0.068 0.000 0.907 102 V CB 1.734 33.501 31.823 -0.094 0.000 0.994 102 V HN 0.509 nan 8.190 nan 0.000 0.442 103 R N 2.636 123.093 120.500 -0.072 0.000 2.585 103 R HA 0.197 4.537 4.340 -0.001 0.000 0.275 103 R C -0.700 175.543 176.300 -0.095 0.000 1.018 103 R CA -0.273 55.789 56.100 -0.064 0.000 1.072 103 R CB 0.562 30.822 30.300 -0.068 0.000 0.953 103 R HN 0.543 nan 8.270 nan 0.000 0.419 104 V N 7.849 127.725 119.914 -0.064 0.000 2.521 104 V HA 0.117 4.237 4.120 -0.001 0.000 0.286 104 V C -1.824 174.187 176.094 -0.139 0.000 1.034 104 V CA -1.172 61.067 62.300 -0.101 0.000 1.045 104 V CB 0.835 32.618 31.823 -0.066 0.000 0.974 104 V HN 0.847 nan 8.190 nan 0.000 0.480 105 P HA 0.200 nan 4.420 nan 0.000 0.272 105 P C -1.977 175.275 177.300 -0.081 0.000 1.230 105 P CA -1.342 61.655 63.100 -0.172 0.000 0.788 105 P CB 0.118 31.654 31.700 -0.274 0.000 0.949 106 P HA -0.208 nan 4.420 nan 0.000 0.216 106 P C 1.271 178.550 177.300 -0.034 0.000 1.157 106 P CA 1.896 64.984 63.100 -0.019 0.000 0.880 106 P CB -0.287 31.415 31.700 0.004 0.000 0.791 107 S N -0.606 115.104 115.700 0.016 0.000 2.368 107 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 107 S C 1.794 176.302 174.600 -0.154 0.000 1.030 107 S CA 0.986 59.157 58.200 -0.048 0.000 0.999 107 S CB -1.174 62.136 63.200 0.184 0.000 0.844 107 S HN 0.063 nan 8.310 nan 0.000 0.459 108 L N 2.007 123.180 121.223 -0.084 0.000 2.201 108 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 108 L C 2.175 178.742 176.870 -0.506 0.000 1.105 108 L CA 1.478 56.150 54.840 -0.280 0.000 0.775 108 L CB -0.430 41.479 42.059 -0.249 0.000 0.913 108 L HN 0.129 nan 8.230 nan 0.000 0.440 109 R N -0.818 119.513 120.500 -0.281 0.000 2.092 109 R HA -0.083 4.256 4.340 -0.001 0.000 0.231 109 R C 1.880 178.176 176.300 -0.006 0.000 1.119 109 R CA 1.267 57.283 56.100 -0.139 0.000 0.970 109 R CB -0.396 29.886 30.300 -0.030 0.000 0.864 109 R HN 0.442 nan 8.270 nan 0.000 0.440 110 N N 1.029 119.710 118.700 -0.032 0.000 2.171 110 N HA -0.065 4.675 4.740 -0.001 0.000 0.184 110 N C 1.906 177.529 175.510 0.189 0.000 1.021 110 N CA 0.957 54.082 53.050 0.125 0.000 0.854 110 N CB -0.242 38.187 38.487 -0.097 0.000 0.994 110 N HN 0.144 nan 8.380 nan 0.000 0.426 111 I N 0.602 121.116 120.570 -0.093 0.000 2.143 111 I HA -0.367 3.802 4.170 -0.001 0.000 0.245 111 I C 1.856 178.091 176.117 0.196 0.000 1.068 111 I CA 1.426 62.777 61.300 0.085 0.000 1.326 111 I CB -0.408 37.546 38.000 -0.077 0.000 1.028 111 I HN 0.124 nan 8.210 nan 0.000 0.412 112 Y N 1.192 121.512 120.300 0.033 0.000 2.181 112 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 112 Y C 2.530 178.461 175.900 0.051 0.000 1.146 112 Y CA 0.894 59.011 58.100 0.028 0.000 1.164 112 Y CB -0.979 37.554 38.460 0.121 0.000 0.982 112 Y HN 0.183 nan 8.280 nan 0.000 0.515 113 K N -0.123 120.438 120.400 0.268 0.000 2.032 113 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 113 K C 2.062 178.740 176.600 0.130 0.000 1.048 113 K CA 1.837 58.222 56.287 0.164 0.000 0.927 113 K CB -0.186 32.387 32.500 0.120 0.000 0.712 113 K HN 0.127 nan 8.250 nan 0.000 0.441 114 E N 1.397 121.752 120.200 0.257 0.000 2.072 114 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 114 E C 1.881 178.503 176.600 0.037 0.000 0.985 114 E CA 0.936 57.452 56.400 0.193 0.000 0.801 114 E CB -0.217 29.650 29.700 0.279 0.000 0.750 114 E HN 0.176 nan 8.360 nan 0.000 0.452 115 L N 0.508 121.634 121.223 -0.161 0.000 2.043 115 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 115 L C 2.641 179.329 176.870 -0.302 0.000 1.075 115 L CA 2.010 56.483 54.840 -0.612 0.000 0.752 115 L CB -0.880 40.301 42.059 -1.463 0.000 0.891 115 L HN 0.385 nan 8.230 nan 0.000 0.432 116 T N -3.866 110.670 114.554 -0.029 0.000 2.867 116 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 116 T C 1.587 176.333 174.700 0.076 0.000 1.057 116 T CA 1.043 63.246 62.100 0.171 0.000 1.136 116 T CB -0.155 68.822 68.868 0.182 0.000 0.874 116 T HN 0.312 nan 8.240 nan 0.000 0.466 117 E N 0.728 120.941 120.200 0.022 0.000 2.340 117 E HA 0.048 4.397 4.350 -0.001 0.000 0.194 117 E C 1.618 178.221 176.600 0.006 0.000 0.996 117 E CA 0.690 57.094 56.400 0.006 0.000 0.869 117 E CB -0.066 29.619 29.700 -0.024 0.000 0.835 117 E HN 0.570 nan 8.360 nan 0.000 0.493 118 D N -0.106 120.294 120.400 -0.000 0.000 2.259 118 D HA -0.008 4.632 4.640 -0.001 0.000 0.216 118 D C 0.157 176.472 176.300 0.024 0.000 0.961 118 D CA 0.304 54.309 54.000 0.008 0.000 0.878 118 D CB 0.512 41.334 40.800 0.037 0.000 1.009 118 D HN -0.096 nan 8.370 nan 0.000 0.490 119 I N 3.348 123.932 120.570 0.022 0.000 2.337 119 I HA 0.268 4.438 4.170 -0.001 0.000 0.285 119 I C -2.234 173.962 176.117 0.132 0.000 1.041 119 I CA -2.827 58.526 61.300 0.088 0.000 1.199 119 I CB 0.741 38.797 38.000 0.094 0.000 1.370 119 I HN -0.056 nan 8.210 nan 0.000 0.470 120 P HA 0.105 nan 4.420 nan 0.000 0.262 120 P C 0.849 178.212 177.300 0.105 0.000 1.199 120 P CA 0.611 63.764 63.100 0.087 0.000 0.763 120 P CB 0.701 32.440 31.700 0.065 0.000 0.790 121 G N 2.780 111.640 108.800 0.099 0.000 2.175 121 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 121 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 121 G C -0.143 174.811 174.900 0.089 0.000 0.982 121 G CA -0.298 44.847 45.100 0.076 0.000 0.641 121 G HN 0.559 nan 8.290 nan 0.000 0.527 122 F N 1.630 121.591 119.950 0.020 0.000 2.529 122 F HA 0.522 5.048 4.527 -0.001 0.000 0.365 122 F C 0.374 176.164 175.800 -0.017 0.000 1.102 122 F CA -0.240 57.768 58.000 0.013 0.000 1.271 122 F CB 1.060 40.065 39.000 0.008 0.000 1.120 122 F HN 0.043 nan 8.300 nan 0.000 0.579 123 V N 6.814 126.237 119.914 -0.818 0.000 2.378 123 V HA 0.537 4.657 4.120 -0.001 0.000 0.288 123 V C 0.141 175.729 176.094 -0.845 0.000 1.016 123 V CA -0.932 61.033 62.300 -0.558 0.000 0.840 123 V CB 0.894 32.518 31.823 -0.331 0.000 0.994 123 V HN 1.043 nan 8.190 nan 0.000 0.431 124 A N 8.295 130.872 122.820 -0.405 0.000 2.488 124 A HA 0.615 4.934 4.320 -0.001 0.000 0.249 124 A C -1.788 175.578 177.584 -0.364 0.000 1.083 124 A CA -0.645 51.193 52.037 -0.331 0.000 0.768 124 A CB -0.184 18.796 19.000 -0.033 0.000 1.017 124 A HN 0.661 nan 8.150 nan 0.000 0.496 125 P HA 0.335 nan 4.420 nan 0.000 0.281 125 P C -0.098 177.126 177.300 -0.127 0.000 1.281 125 P CA -0.501 62.436 63.100 -0.273 0.000 0.811 125 P CB 0.897 32.354 31.700 -0.404 0.000 1.154 126 K N -0.784 119.627 120.400 0.018 0.000 2.400 126 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 126 K C 0.827 177.501 176.600 0.123 0.000 1.033 126 K CA 0.426 56.756 56.287 0.073 0.000 1.021 126 K CB -0.313 32.229 32.500 0.069 0.000 0.808 126 K HN 0.692 nan 8.250 nan 0.000 0.505 127 H N -2.680 116.440 119.070 0.082 0.000 2.630 127 H HA 0.481 5.036 4.556 -0.000 0.000 0.343 127 H C 0.747 176.197 175.328 0.203 0.000 1.232 127 H CA -0.874 55.230 56.048 0.094 0.000 1.294 127 H CB 1.371 31.162 29.762 0.048 0.000 1.746 127 H HN -0.065 nan 8.280 nan 0.000 0.593 128 G N -0.421 108.483 108.800 0.173 0.000 3.651 128 G HA2 0.002 3.962 3.960 -0.001 0.000 0.279 128 G HA3 0.002 3.962 3.960 -0.001 0.000 0.279 128 G C -1.021 174.036 174.900 0.261 0.000 1.024 128 G CA -0.127 45.055 45.100 0.136 0.000 0.813 128 G HN 0.534 nan 8.290 nan 0.000 0.518 129 Y N 1.292 121.771 120.300 0.297 0.000 2.350 129 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 129 Y C 0.528 176.519 175.900 0.151 0.000 1.006 129 Y CA -1.203 57.035 58.100 0.230 0.000 1.166 129 Y CB 1.063 39.627 38.460 0.173 0.000 1.168 129 Y HN -0.063 nan 8.280 nan 0.000 0.502 130 L N 6.889 128.025 121.223 -0.146 0.000 3.066 130 L HA 0.308 4.648 4.340 -0.001 0.000 0.265 130 L C 1.906 178.630 176.870 -0.244 0.000 1.232 130 L CA -0.072 54.581 54.840 -0.312 0.000 1.031 130 L CB 0.031 41.914 42.059 -0.293 0.000 1.379 130 L HN 0.605 nan 8.230 nan 0.000 0.563 131 R N 1.130 121.342 120.500 -0.480 0.000 2.127 131 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 131 R C 2.453 178.659 176.300 -0.155 0.000 1.134 131 R CA 1.962 57.848 56.100 -0.356 0.000 0.975 131 R CB 0.014 29.922 30.300 -0.654 0.000 0.865 131 R HN 0.471 nan 8.270 nan 0.000 0.447 132 S N -0.878 114.754 115.700 -0.112 0.000 2.419 132 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 132 S C 1.492 176.206 174.600 0.191 0.000 1.016 132 S CA 0.698 58.916 58.200 0.030 0.000 0.974 132 S CB -0.415 62.819 63.200 0.057 0.000 0.786 132 S HN 0.448 nan 8.310 nan 0.000 0.492 133 W N 2.008 123.329 121.300 0.036 0.000 2.409 133 W HA 0.380 5.040 4.660 0.000 0.000 0.299 133 W C 3.039 179.570 176.519 0.021 0.000 1.203 133 W CA -0.234 57.125 57.345 0.023 0.000 1.298 133 W CB -1.448 28.085 29.460 0.123 0.000 1.127 133 W HN 0.454 nan 8.180 nan 0.000 0.528 134 A N 0.438 123.433 122.820 0.291 0.000 1.902 134 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 134 A C 1.806 179.500 177.584 0.182 0.000 1.181 134 A CA 1.798 53.981 52.037 0.244 0.000 0.623 134 A CB -0.807 18.377 19.000 0.306 0.000 0.818 134 A HN 0.353 nan 8.150 nan 0.000 0.443 135 E N -0.588 119.678 120.200 0.111 0.000 2.478 135 E HA -0.110 4.239 4.350 -0.001 0.000 0.198 135 E C 1.113 177.749 176.600 0.060 0.000 1.046 135 E CA 0.853 57.295 56.400 0.069 0.000 0.870 135 E CB 0.006 29.706 29.700 0.000 0.000 0.818 135 E HN 0.932 nan 8.360 nan 0.000 0.527 136 Q N -1.386 118.449 119.800 0.059 0.000 2.155 136 Q HA 0.291 4.631 4.340 -0.001 0.000 0.273 136 Q C 0.617 176.603 176.000 -0.024 0.000 0.857 136 Q CA 0.207 56.015 55.803 0.008 0.000 1.116 136 Q CB 0.888 29.615 28.738 -0.018 0.000 1.209 136 Q HN 0.098 nan 8.270 nan 0.000 0.460 137 G N 0.100 108.912 108.800 0.021 0.000 2.176 137 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 137 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 137 G C -0.023 174.874 174.900 -0.004 0.000 0.986 137 G CA -0.040 45.062 45.100 0.003 0.000 0.643 137 G HN 0.293 nan 8.290 nan 0.000 0.522 138 V N 1.926 121.855 119.914 0.024 0.000 2.372 138 V HA 0.492 4.612 4.120 -0.001 0.000 0.261 138 V C 0.678 176.854 176.094 0.136 0.000 1.055 138 V CA -0.422 61.912 62.300 0.057 0.000 0.930 138 V CB 1.207 33.096 31.823 0.109 0.000 1.031 138 V HN 0.417 nan 8.190 nan 0.000 0.479 139 L N 7.242 128.521 121.223 0.094 0.000 2.325 139 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 139 L C 0.007 176.950 176.870 0.121 0.000 1.089 139 L CA 0.489 55.403 54.840 0.124 0.000 0.836 139 L CB 0.382 42.514 42.059 0.122 0.000 1.184 139 L HN 0.537 nan 8.230 nan 0.000 0.444 140 L N 6.808 128.118 121.223 0.145 0.000 2.556 140 L HA 0.294 4.634 4.340 -0.001 0.000 0.245 140 L C -0.626 176.288 176.870 0.073 0.000 1.174 140 L CA -0.426 54.519 54.840 0.175 0.000 1.117 140 L CB 0.516 42.711 42.059 0.228 0.000 1.409 140 L HN 0.506 nan 8.230 nan 0.000 0.411 141 L N 2.123 123.378 121.223 0.053 0.000 2.257 141 L HA 0.360 4.700 4.340 -0.001 0.000 0.290 141 L C 0.006 176.849 176.870 -0.044 0.000 1.044 141 L CA 0.084 54.915 54.840 -0.016 0.000 0.810 141 L CB 0.957 43.012 42.059 -0.007 0.000 1.193 141 L HN 0.321 nan 8.230 nan 0.000 0.425 142 N N 3.052 121.676 118.700 -0.127 0.000 2.503 142 N HA 0.369 5.108 4.740 -0.001 0.000 0.267 142 N C 0.894 176.326 175.510 -0.129 0.000 1.214 142 N CA 0.309 53.257 53.050 -0.171 0.000 0.959 142 N CB 1.390 39.716 38.487 -0.268 0.000 1.142 142 N HN 0.822 nan 8.380 nan 0.000 0.455 143 A N 1.446 124.196 122.820 -0.116 0.000 1.968 143 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 143 A C 0.486 178.032 177.584 -0.064 0.000 1.169 143 A CA 0.880 52.873 52.037 -0.072 0.000 0.638 143 A CB 0.229 19.169 19.000 -0.100 0.000 0.812 143 A HN 0.394 nan 8.150 nan 0.000 0.446 144 V N 0.440 120.259 119.914 -0.158 0.000 2.487 144 V HA 0.293 4.412 4.120 -0.001 0.000 0.298 144 V C 0.549 176.345 176.094 -0.496 0.000 1.028 144 V CA -0.388 61.798 62.300 -0.190 0.000 0.860 144 V CB 1.675 33.449 31.823 -0.083 0.000 0.991 144 V HN 0.417 nan 8.190 nan 0.000 0.427 145 L N 3.462 123.985 121.223 -1.167 0.000 2.607 145 L HA 0.232 4.572 4.340 -0.001 0.000 0.228 145 L C 0.848 177.223 176.870 -0.824 0.000 1.123 145 L CA 0.418 54.550 54.840 -1.181 0.000 0.890 145 L CB 0.340 41.345 42.059 -1.758 0.000 1.103 145 L HN 0.872 nan 8.230 nan 0.000 0.468 146 T N -3.316 110.922 114.554 -0.528 0.000 2.865 146 T HA 0.693 5.042 4.350 -0.001 0.000 0.294 146 T C -0.828 173.826 174.700 -0.077 0.000 1.119 146 T CA -0.767 61.285 62.100 -0.081 0.000 1.007 146 T CB 2.860 71.916 68.868 0.315 0.000 1.225 146 T HN -0.221 nan 8.240 nan 0.000 0.515 147 V N -0.136 119.640 119.914 -0.229 0.000 3.098 147 V HA 0.536 4.655 4.120 -0.001 0.000 0.294 147 V C -1.277 174.550 176.094 -0.445 0.000 1.351 147 V CA -1.039 61.010 62.300 -0.418 0.000 0.999 147 V CB 2.327 34.076 31.823 -0.123 0.000 1.104 147 V HN 1.031 nan 8.190 nan 0.000 0.438 148 R N 3.266 123.453 120.500 -0.523 0.000 2.442 148 R HA 0.617 4.957 4.340 -0.001 0.000 0.291 148 R C 0.471 176.670 176.300 -0.168 0.000 1.069 148 R CA 0.417 56.314 56.100 -0.337 0.000 1.022 148 R CB 1.147 31.219 30.300 -0.381 0.000 0.976 148 R HN 1.029 nan 8.270 nan 0.000 0.443 149 A N 2.142 124.859 122.820 -0.172 0.000 2.603 149 A HA 0.218 4.538 4.320 -0.001 0.000 0.235 149 A C 1.467 179.090 177.584 0.066 0.000 1.035 149 A CA 0.960 53.021 52.037 0.040 0.000 0.755 149 A CB -0.456 18.515 19.000 -0.049 0.000 0.954 149 A HN 0.998 nan 8.150 nan 0.000 0.511 150 G N 1.034 109.943 108.800 0.183 0.000 2.245 150 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 150 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 150 G C 0.272 174.958 174.900 -0.358 0.000 0.985 150 G CA 0.874 45.985 45.100 0.019 0.000 0.625 150 G HN 1.021 nan 8.290 nan 0.000 0.536 151 Q N 0.589 120.136 119.800 -0.420 0.000 2.674 151 Q HA 0.631 4.971 4.340 -0.001 0.000 0.249 151 Q C 0.337 176.126 176.000 -0.352 0.000 1.011 151 Q CA 0.019 55.608 55.803 -0.357 0.000 0.734 151 Q CB 1.445 30.055 28.738 -0.212 0.000 1.201 151 Q HN 0.721 nan 8.270 nan 0.000 0.498 152 A N 2.110 124.689 122.820 -0.402 0.000 2.531 152 A HA 0.037 4.356 4.320 -0.001 0.000 0.236 152 A C 0.470 178.005 177.584 -0.081 0.000 1.062 152 A CA 0.537 52.492 52.037 -0.137 0.000 0.760 152 A CB -0.228 18.770 19.000 -0.003 0.000 0.995 152 A HN 1.027 nan 8.150 nan 0.000 0.501 153 N N 0.254 118.922 118.700 -0.053 0.000 2.708 153 N HA -0.270 4.470 4.740 -0.001 0.000 0.251 153 N C 0.951 176.450 175.510 -0.018 0.000 1.123 153 N CA 0.879 53.906 53.050 -0.038 0.000 0.739 153 N CB -1.546 36.931 38.487 -0.017 0.000 1.113 153 N HN 0.845 nan 8.380 nan 0.000 0.561 154 S N -1.335 114.336 115.700 -0.049 0.000 2.447 154 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 154 S C 0.915 175.648 174.600 0.222 0.000 1.006 154 S CA 0.826 59.027 58.200 0.001 0.000 0.957 154 S CB -0.218 62.914 63.200 -0.114 0.000 0.773 154 S HN 0.632 nan 8.310 nan 0.000 0.507 155 H N 0.429 119.538 119.070 0.065 0.000 2.528 155 H HA 0.323 4.879 4.556 -0.001 0.000 0.282 155 H C 0.451 175.830 175.328 0.086 0.000 1.097 155 H CA -0.598 55.540 56.048 0.150 0.000 1.121 155 H CB 0.259 30.202 29.762 0.301 0.000 1.590 155 H HN 0.452 nan 8.280 nan 0.000 0.553 156 Q N 0.652 120.523 119.800 0.119 0.000 2.349 156 Q HA 0.052 4.391 4.340 -0.001 0.000 0.287 156 Q C 0.890 176.877 176.000 -0.022 0.000 1.044 156 Q CA 0.769 56.586 55.803 0.023 0.000 0.918 156 Q CB 0.422 29.145 28.738 -0.026 0.000 1.242 156 Q HN 0.637 nan 8.270 nan 0.000 0.405 157 G N 3.416 112.184 108.800 -0.053 0.000 2.283 157 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.280 157 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.280 157 G C 0.282 175.093 174.900 -0.149 0.000 1.029 157 G CA 0.462 45.503 45.100 -0.098 0.000 0.840 157 G HN 0.621 nan 8.290 nan 0.000 0.505 158 K N -0.626 119.659 120.400 -0.191 0.000 2.358 158 K HA 0.382 4.702 4.320 -0.001 0.000 0.200 158 K C 1.832 178.258 176.600 -0.289 0.000 1.030 158 K CA 0.804 56.864 56.287 -0.379 0.000 1.097 158 K CB 0.743 32.851 32.500 -0.653 0.000 0.862 158 K HN 1.319 nan 8.250 nan 0.000 0.534 159 G N -0.003 108.716 108.800 -0.135 0.000 2.336 159 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.194 159 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.194 159 G C 0.894 175.842 174.900 0.079 0.000 0.999 159 G CA -0.216 44.895 45.100 0.018 0.000 0.669 159 G HN 0.281 nan 8.290 nan 0.000 0.482 160 W N 1.213 122.566 121.300 0.088 0.000 2.402 160 W HA 0.244 4.904 4.660 -0.001 0.000 0.286 160 W C 2.345 178.951 176.519 0.145 0.000 1.221 160 W CA 1.292 58.727 57.345 0.151 0.000 1.257 160 W CB 0.136 29.634 29.460 0.064 0.000 1.120 160 W HN 0.364 nan 8.180 nan 0.000 0.551 161 E N -0.966 119.346 120.200 0.187 0.000 2.152 161 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 161 E C 1.818 178.384 176.600 -0.057 0.000 0.983 161 E CA 1.176 57.580 56.400 0.006 0.000 0.818 161 E CB -0.474 29.132 29.700 -0.155 0.000 0.758 161 E HN 0.326 nan 8.360 nan 0.000 0.467 162 H N -0.793 118.284 119.070 0.012 0.000 2.387 162 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 162 H C 1.931 177.309 175.328 0.083 0.000 1.090 162 H CA 1.288 57.250 56.048 -0.143 0.000 1.332 162 H CB -0.432 28.919 29.762 -0.686 0.000 1.386 162 H HN 0.211 nan 8.280 nan 0.000 0.516 163 F N 2.113 122.259 119.950 0.328 0.000 2.084 163 F HA -0.201 4.325 4.527 -0.001 0.000 0.296 163 F C 2.663 178.620 175.800 0.263 0.000 1.111 163 F CA 2.052 60.311 58.000 0.432 0.000 1.224 163 F CB -0.490 38.914 39.000 0.675 0.000 0.991 163 F HN 0.157 nan 8.300 nan 0.000 0.471 164 T N -2.702 111.969 114.554 0.195 0.000 2.951 164 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 164 T C 1.590 176.269 174.700 -0.035 0.000 1.073 164 T CA 1.267 63.368 62.100 0.003 0.000 1.134 164 T CB -0.630 68.309 68.868 0.119 0.000 0.884 164 T HN 0.159 nan 8.240 nan 0.000 0.479 165 D N 2.170 122.573 120.400 0.005 0.000 2.123 165 D HA 0.027 4.666 4.640 -0.001 0.000 0.196 165 D C 2.403 178.693 176.300 -0.018 0.000 0.992 165 D CA 1.513 55.512 54.000 -0.002 0.000 0.833 165 D CB -0.623 40.182 40.800 0.008 0.000 0.954 165 D HN 0.574 nan 8.370 nan 0.000 0.455 166 A N 0.213 123.004 122.820 -0.049 0.000 1.930 166 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 166 A C 2.472 179.998 177.584 -0.097 0.000 1.175 166 A CA 0.937 52.935 52.037 -0.065 0.000 0.627 166 A CB -0.601 18.359 19.000 -0.067 0.000 0.815 166 A HN 0.135 nan 8.150 nan 0.000 0.443 167 V N 0.349 120.123 119.914 -0.233 0.000 2.255 167 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 167 V C 2.423 178.571 176.094 0.091 0.000 1.051 167 V CA 2.229 64.456 62.300 -0.122 0.000 1.018 167 V CB -0.757 30.891 31.823 -0.292 0.000 0.641 167 V HN 0.587 nan 8.190 nan 0.000 0.445 168 I N -0.247 120.358 120.570 0.058 0.000 2.127 168 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 168 I C 2.567 178.766 176.117 0.137 0.000 1.075 168 I CA 1.932 63.317 61.300 0.142 0.000 1.334 168 I CB -0.484 37.571 38.000 0.092 0.000 1.040 168 I HN 0.278 nan 8.210 nan 0.000 0.405 169 K N 0.849 121.291 120.400 0.069 0.000 2.103 169 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 169 K C 2.199 178.855 176.600 0.094 0.000 1.048 169 K CA 1.525 57.848 56.287 0.060 0.000 0.930 169 K CB -0.366 32.153 32.500 0.032 0.000 0.716 169 K HN 0.352 nan 8.250 nan 0.000 0.444 170 A N 1.006 123.893 122.820 0.113 0.000 2.019 170 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 170 A C 2.316 179.969 177.584 0.115 0.000 1.164 170 A CA 1.254 53.361 52.037 0.117 0.000 0.644 170 A CB -0.410 18.693 19.000 0.171 0.000 0.805 170 A HN 0.083 nan 8.150 nan 0.000 0.449 171 V N 0.292 120.315 119.914 0.181 0.000 2.535 171 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 171 V C 2.310 178.525 176.094 0.201 0.000 1.045 171 V CA 1.949 64.342 62.300 0.155 0.000 1.058 171 V CB -0.961 30.974 31.823 0.187 0.000 0.689 171 V HN 0.730 nan 8.190 nan 0.000 0.461 172 N N 1.090 119.952 118.700 0.271 0.000 2.223 172 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 172 N C 1.657 177.356 175.510 0.315 0.000 1.016 172 N CA 1.441 54.656 53.050 0.275 0.000 0.863 172 N CB -0.235 38.308 38.487 0.094 0.000 0.983 172 N HN 0.412 nan 8.380 nan 0.000 0.429 173 A N 0.132 123.062 122.820 0.183 0.000 2.070 173 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 173 A C 0.898 178.560 177.584 0.130 0.000 1.159 173 A CA 0.643 52.754 52.037 0.124 0.000 0.656 173 A CB -0.317 18.725 19.000 0.071 0.000 0.800 173 A HN 0.313 nan 8.150 nan 0.000 0.453 174 K N 0.054 120.559 120.400 0.175 0.000 2.436 174 K HA 0.042 4.362 4.320 -0.001 0.000 0.275 174 K C 0.859 177.559 176.600 0.166 0.000 0.999 174 K CA 0.266 56.636 56.287 0.139 0.000 0.980 174 K CB 0.648 33.219 32.500 0.118 0.000 0.919 174 K HN 0.480 nan 8.250 nan 0.000 0.484 175 E N 2.448 122.692 120.200 0.073 0.000 2.072 175 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 175 E C -0.208 176.416 176.600 0.040 0.000 0.982 175 E CA 0.551 56.964 56.400 0.023 0.000 0.803 175 E CB 0.295 29.997 29.700 0.004 0.000 0.755 175 E HN 0.624 nan 8.360 nan 0.000 0.453 176 E N 1.303 121.551 120.200 0.080 0.000 2.360 176 E HA 0.057 4.407 4.350 -0.001 0.000 0.269 176 E C -0.378 176.336 176.600 0.191 0.000 1.022 176 E CA -0.639 55.811 56.400 0.083 0.000 0.887 176 E CB 0.700 30.424 29.700 0.041 0.000 0.990 176 E HN -0.064 nan 8.360 nan 0.000 0.426 177 R N 2.282 122.876 120.500 0.156 0.000 2.494 177 R HA 0.001 4.341 4.340 -0.001 0.000 0.291 177 R C -0.881 175.518 176.300 0.165 0.000 0.953 177 R CA 0.339 56.583 56.100 0.240 0.000 1.098 177 R CB 0.345 30.714 30.300 0.116 0.000 0.911 177 R HN 0.449 nan 8.270 nan 0.000 0.407 178 V N 4.813 124.831 119.914 0.173 0.000 2.604 178 V HA 0.268 4.387 4.120 -0.001 0.000 0.305 178 V C -0.140 175.865 176.094 -0.149 0.000 1.043 178 V CA -0.858 61.315 62.300 -0.213 0.000 0.888 178 V CB 2.344 33.782 31.823 -0.641 0.000 0.995 178 V HN 0.397 nan 8.190 nan 0.000 0.429 179 V N 4.868 124.664 119.914 -0.196 0.000 2.383 179 V HA 0.429 4.549 4.120 -0.001 0.000 0.275 179 V C -0.571 175.375 176.094 -0.246 0.000 1.036 179 V CA -0.256 61.992 62.300 -0.087 0.000 0.889 179 V CB 0.918 32.717 31.823 -0.039 0.000 0.985 179 V HN 0.654 nan 8.190 nan 0.000 0.459 180 F N 5.305 125.207 119.950 -0.079 0.000 2.361 180 F HA 0.527 5.054 4.527 -0.001 0.000 0.364 180 F C 0.414 176.128 175.800 -0.143 0.000 1.120 180 F CA -0.392 57.549 58.000 -0.098 0.000 1.102 180 F CB 0.971 39.926 39.000 -0.075 0.000 1.183 180 F HN 0.285 nan 8.300 nan 0.000 0.476 181 I N 5.743 126.243 120.570 -0.117 0.000 2.297 181 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 181 I C -0.696 175.193 176.117 -0.381 0.000 1.033 181 I CA -0.320 60.764 61.300 -0.359 0.000 1.253 181 I CB 0.724 38.327 38.000 -0.662 0.000 1.396 181 I HN 0.411 nan 8.210 nan 0.000 0.476 182 L N 6.571 127.656 121.223 -0.230 0.000 2.295 182 L HA 0.394 4.733 4.340 -0.001 0.000 0.281 182 L C -1.060 175.850 176.870 0.066 0.000 1.018 182 L CA -0.484 54.325 54.840 -0.053 0.000 0.841 182 L CB 0.929 43.007 42.059 0.031 0.000 1.218 182 L HN 0.512 nan 8.230 nan 0.000 0.424 183 W N 3.280 124.651 121.300 0.120 0.000 2.329 183 W HA 0.634 5.293 4.660 -0.001 0.000 0.312 183 W C 0.666 177.316 176.519 0.220 0.000 1.054 183 W CA -0.681 56.733 57.345 0.115 0.000 1.245 183 W CB 1.578 31.035 29.460 -0.006 0.000 1.255 183 W HN 0.657 nan 8.180 nan 0.000 0.436 184 G N 1.538 110.575 108.800 0.396 0.000 2.712 184 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 184 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 184 G C 0.733 175.736 174.900 0.171 0.000 1.321 184 G CA -0.345 44.931 45.100 0.293 0.000 0.813 184 G HN 0.352 nan 8.290 nan 0.000 0.599 185 S N -0.048 115.681 115.700 0.049 0.000 2.374 185 S HA -0.174 4.296 4.470 -0.001 0.000 0.227 185 S C 1.863 176.462 174.600 -0.003 0.000 1.037 185 S CA 2.372 60.555 58.200 -0.029 0.000 1.024 185 S CB -0.378 62.738 63.200 -0.141 0.000 0.861 185 S HN 0.531 nan 8.310 nan 0.000 0.456 186 Y N 1.409 121.732 120.300 0.038 0.000 2.097 186 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 186 Y C 2.777 178.705 175.900 0.048 0.000 1.152 186 Y CA 0.920 59.038 58.100 0.030 0.000 1.136 186 Y CB -0.426 38.048 38.460 0.023 0.000 0.975 186 Y HN 0.308 nan 8.280 nan 0.000 0.498 187 A N 0.256 123.241 122.820 0.275 0.000 1.930 187 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 187 A C 2.057 179.718 177.584 0.129 0.000 1.175 187 A CA 1.558 53.711 52.037 0.194 0.000 0.627 187 A CB -0.545 18.587 19.000 0.221 0.000 0.815 187 A HN 0.414 nan 8.150 nan 0.000 0.443 188 R N -0.263 120.307 120.500 0.117 0.000 2.237 188 R HA -0.040 4.299 4.340 -0.001 0.000 0.219 188 R C 1.720 178.046 176.300 0.043 0.000 1.080 188 R CA 1.145 57.286 56.100 0.068 0.000 0.995 188 R CB -0.172 30.163 30.300 0.059 0.000 0.875 188 R HN 0.494 nan 8.270 nan 0.000 0.462 189 K N 0.355 120.790 120.400 0.059 0.000 2.360 189 K HA -0.083 4.237 4.320 -0.001 0.000 0.201 189 K C 1.300 177.913 176.600 0.021 0.000 1.046 189 K CA 0.829 57.141 56.287 0.042 0.000 0.945 189 K CB 0.203 32.744 32.500 0.069 0.000 0.750 189 K HN -0.063 nan 8.250 nan 0.000 0.464 190 K N 0.890 121.302 120.400 0.021 0.000 2.487 190 K HA -0.042 4.278 4.320 -0.001 0.000 0.192 190 K C 1.450 178.015 176.600 -0.059 0.000 1.027 190 K CA 0.529 56.809 56.287 -0.012 0.000 1.054 190 K CB 0.132 32.635 32.500 0.005 0.000 0.824 190 K HN 0.137 nan 8.250 nan 0.000 0.510 191 K N 2.319 122.693 120.400 -0.043 0.000 2.152 191 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 191 K C 1.805 178.352 176.600 -0.088 0.000 1.048 191 K CA 1.565 57.809 56.287 -0.071 0.000 0.933 191 K CB 0.089 32.567 32.500 -0.036 0.000 0.721 191 K HN 0.200 nan 8.250 nan 0.000 0.447 192 K N 0.429 120.793 120.400 -0.060 0.000 2.147 192 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 192 K C 1.831 178.389 176.600 -0.069 0.000 1.049 192 K CA 1.303 57.558 56.287 -0.053 0.000 0.936 192 K CB -0.260 32.221 32.500 -0.032 0.000 0.722 192 K HN 0.178 nan 8.250 nan 0.000 0.446 193 L N 1.186 122.356 121.223 -0.089 0.000 2.376 193 L HA 0.046 4.386 4.340 -0.001 0.000 0.219 193 L C 0.534 177.306 176.870 -0.164 0.000 1.133 193 L CA 0.004 54.784 54.840 -0.101 0.000 0.816 193 L CB -0.174 41.831 42.059 -0.091 0.000 0.933 193 L HN 0.178 nan 8.230 nan 0.000 0.449 194 I N 1.026 121.450 120.570 -0.243 0.000 2.278 194 I HA 0.023 4.193 4.170 -0.001 0.000 0.296 194 I C 1.401 177.433 176.117 -0.140 0.000 1.121 194 I CA 0.326 61.425 61.300 -0.336 0.000 1.267 194 I CB 0.012 37.682 38.000 -0.550 0.000 1.447 194 I HN 0.098 nan 8.210 nan 0.000 0.509 195 T N 0.601 115.116 114.554 -0.064 0.000 2.971 195 T HA 0.169 4.519 4.350 -0.001 0.000 0.252 195 T C 1.018 175.704 174.700 -0.023 0.000 1.022 195 T CA -0.049 62.031 62.100 -0.033 0.000 0.980 195 T CB 0.197 69.048 68.868 -0.028 0.000 1.044 195 T HN 0.498 nan 8.240 nan 0.000 0.501 196 G N 2.404 111.211 108.800 0.012 0.000 2.353 196 G HA2 0.244 4.204 3.960 -0.001 0.000 0.239 196 G HA3 0.244 4.204 3.960 -0.001 0.000 0.239 196 G C 0.865 175.634 174.900 -0.218 0.000 1.295 196 G CA -0.073 44.944 45.100 -0.140 0.000 0.884 196 G HN 0.654 nan 8.290 nan 0.000 0.537 197 K N 1.379 121.665 120.400 -0.190 0.000 2.097 197 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 197 K C 1.243 177.759 176.600 -0.140 0.000 1.049 197 K CA 1.448 57.659 56.287 -0.127 0.000 0.933 197 K CB -0.029 32.419 32.500 -0.086 0.000 0.717 197 K HN 0.342 nan 8.250 nan 0.000 0.442 198 N N 0.560 119.111 118.700 -0.248 0.000 2.461 198 N HA -0.004 4.736 4.740 -0.001 0.000 0.188 198 N C -0.294 175.196 175.510 -0.032 0.000 1.134 198 N CA 0.326 53.288 53.050 -0.146 0.000 0.878 198 N CB -0.056 38.358 38.487 -0.121 0.000 0.972 198 N HN 0.321 nan 8.380 nan 0.000 0.456 199 H N -0.349 118.771 119.070 0.083 0.000 2.508 199 H HA 0.394 4.949 4.556 -0.001 0.000 0.358 199 H C 0.073 175.473 175.328 0.120 0.000 1.212 199 H CA -0.449 55.690 56.048 0.151 0.000 1.356 199 H CB 1.224 31.145 29.762 0.264 0.000 1.525 199 H HN -0.316 nan 8.280 nan 0.000 0.578 200 V N 2.053 122.155 119.914 0.314 0.000 2.588 200 V HA 0.228 4.348 4.120 -0.001 0.000 0.304 200 V C -0.275 175.941 176.094 0.204 0.000 1.042 200 V CA -0.812 61.597 62.300 0.182 0.000 0.877 200 V CB 2.265 34.158 31.823 0.116 0.000 0.996 200 V HN 0.431 nan 8.190 nan 0.000 0.425 201 V N 5.974 125.959 119.914 0.119 0.000 2.384 201 V HA 0.509 4.628 4.120 -0.001 0.000 0.287 201 V C -0.222 175.896 176.094 0.040 0.000 1.020 201 V CA -0.353 62.001 62.300 0.090 0.000 0.850 201 V CB 1.630 33.473 31.823 0.034 0.000 0.987 201 V HN 0.672 nan 8.190 nan 0.000 0.436 202 I N 5.776 126.354 120.570 0.012 0.000 2.330 202 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 202 I C 0.102 176.202 176.117 -0.028 0.000 1.001 202 I CA -0.235 61.049 61.300 -0.027 0.000 1.193 202 I CB 1.290 39.242 38.000 -0.080 0.000 1.345 202 I HN 0.764 nan 8.210 nan 0.000 0.461 203 E N 5.726 125.934 120.200 0.014 0.000 2.256 203 E HA 0.795 5.144 4.350 -0.001 0.000 0.267 203 E C -1.040 175.626 176.600 0.111 0.000 0.892 203 E CA -0.738 55.698 56.400 0.059 0.000 0.775 203 E CB 2.434 32.162 29.700 0.048 0.000 1.207 203 E HN 0.524 nan 8.360 nan 0.000 0.420 204 S N 1.023 116.847 115.700 0.208 0.000 2.655 204 S HA 0.611 5.081 4.470 -0.001 0.000 0.266 204 S C 0.151 174.899 174.600 0.247 0.000 1.149 204 S CA -0.613 57.711 58.200 0.206 0.000 0.818 204 S CB 0.439 63.759 63.200 0.200 0.000 1.130 204 S HN 0.828 nan 8.310 nan 0.000 0.476 205 G N 0.203 109.129 108.800 0.209 0.000 2.699 205 G HA2 0.337 4.297 3.960 -0.001 0.000 0.246 205 G HA3 0.337 4.297 3.960 -0.001 0.000 0.246 205 G C -0.189 174.843 174.900 0.220 0.000 1.219 205 G CA -0.257 44.967 45.100 0.207 0.000 0.866 205 G HN 0.814 nan 8.290 nan 0.000 0.572 206 H N 1.486 120.595 119.070 0.064 0.000 2.582 206 H HA 0.158 4.714 4.556 -0.001 0.000 0.345 206 H C -1.276 173.821 175.328 -0.385 0.000 1.104 206 H CA -1.620 54.397 56.048 -0.051 0.000 1.390 206 H CB 2.101 31.883 29.762 0.033 0.000 1.461 206 H HN 0.161 nan 8.280 nan 0.000 0.551 207 P HA -0.133 nan 4.420 nan 0.000 0.234 207 P C 0.548 177.466 177.300 -0.637 0.000 1.162 207 P CA 0.464 62.616 63.100 -1.580 0.000 0.759 207 P CB 0.012 30.488 31.700 -2.040 0.000 0.813 208 S N 0.892 116.561 115.700 -0.050 0.000 2.562 208 S HA 0.128 4.598 4.470 -0.001 0.000 0.281 208 S C -1.310 173.256 174.600 -0.057 0.000 1.333 208 S CA -1.098 57.144 58.200 0.071 0.000 1.052 208 S CB 0.314 63.602 63.200 0.147 0.000 0.884 208 S HN -0.101 nan 8.310 nan 0.000 0.506 209 P HA -0.089 nan 4.420 nan 0.000 0.220 209 P C 1.175 178.473 177.300 -0.002 0.000 1.144 209 P CA 1.068 64.156 63.100 -0.021 0.000 0.800 209 P CB 0.016 31.721 31.700 0.009 0.000 0.772 210 L N -1.209 120.019 121.223 0.008 0.000 2.201 210 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 210 L C 1.400 178.299 176.870 0.047 0.000 1.105 210 L CA 1.712 56.565 54.840 0.022 0.000 0.775 210 L CB -0.563 41.503 42.059 0.012 0.000 0.913 210 L HN 0.125 nan 8.230 nan 0.000 0.440 211 S N -2.585 113.142 115.700 0.046 0.000 2.855 211 S HA 0.074 4.544 4.470 -0.001 0.000 0.249 211 S C 1.069 175.705 174.600 0.061 0.000 1.033 211 S CA -0.520 57.758 58.200 0.131 0.000 1.038 211 S CB 0.064 63.351 63.200 0.146 0.000 0.960 211 S HN 0.471 nan 8.310 nan 0.000 0.548 212 E N 1.709 121.850 120.200 -0.098 0.000 2.268 212 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 212 E C 1.546 177.943 176.600 -0.338 0.000 0.995 212 E CA 0.817 56.996 56.400 -0.368 0.000 0.836 212 E CB -0.509 28.899 29.700 -0.487 0.000 0.763 212 E HN 0.625 nan 8.360 nan 0.000 0.491 213 Q N -0.158 119.536 119.800 -0.177 0.000 2.369 213 Q HA -0.090 4.250 4.340 -0.001 0.000 0.206 213 Q C 0.634 176.443 176.000 -0.320 0.000 0.963 213 Q CA 0.926 56.601 55.803 -0.213 0.000 0.894 213 Q CB -0.032 28.507 28.738 -0.331 0.000 0.965 213 Q HN 0.476 nan 8.270 nan 0.000 0.475 214 Y N -1.951 118.344 120.300 -0.008 0.000 2.461 214 Y HA 0.065 4.615 4.550 -0.001 0.000 0.277 214 Y C 1.069 176.974 175.900 0.009 0.000 1.182 214 Y CA -0.138 57.966 58.100 0.006 0.000 1.276 214 Y CB 0.233 38.704 38.460 0.020 0.000 1.087 214 Y HN 0.114 nan 8.280 nan 0.000 0.519 215 F N -1.451 118.411 119.950 -0.147 0.000 2.577 215 F HA 0.341 4.868 4.527 -0.001 0.000 0.276 215 F C 0.206 175.889 175.800 -0.195 0.000 1.032 215 F CA -0.659 57.178 58.000 -0.273 0.000 1.297 215 F CB 0.019 38.699 39.000 -0.533 0.000 1.061 215 F HN -0.292 nan 8.300 nan 0.000 0.680 216 F N 1.950 121.850 119.950 -0.083 0.000 2.563 216 F HA 0.408 4.935 4.527 -0.001 0.000 0.363 216 F C 1.618 177.292 175.800 -0.211 0.000 1.123 216 F CA 0.373 58.266 58.000 -0.179 0.000 1.307 216 F CB -0.058 38.925 39.000 -0.030 0.000 1.115 216 F HN 0.353 nan 8.300 nan 0.000 0.592 217 G N 0.952 109.741 108.800 -0.018 0.000 2.179 217 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 217 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 217 G C 1.059 175.890 174.900 -0.116 0.000 0.977 217 G CA 0.741 45.805 45.100 -0.060 0.000 0.641 217 G HN 0.946 nan 8.290 nan 0.000 0.533 218 T N -1.938 112.483 114.554 -0.222 0.000 3.043 218 T HA 0.206 4.555 4.350 -0.001 0.000 0.263 218 T C 1.304 175.871 174.700 -0.221 0.000 1.094 218 T CA 1.041 63.011 62.100 -0.217 0.000 1.127 218 T CB -0.163 68.556 68.868 -0.248 0.000 0.905 218 T HN 0.967 nan 8.240 nan 0.000 0.490 219 R N 0.680 121.025 120.500 -0.259 0.000 3.336 219 R HA -0.095 4.244 4.340 -0.001 0.000 0.260 219 R C -1.973 174.162 176.300 -0.275 0.000 1.032 219 R CA 0.599 56.579 56.100 -0.199 0.000 0.693 219 R CB -2.096 28.140 30.300 -0.106 0.000 1.134 219 R HN 0.471 nan 8.270 nan 0.000 0.433 220 P HA -0.141 nan 4.420 nan 0.000 0.221 220 P C 0.981 177.927 177.300 -0.590 0.000 1.150 220 P CA 1.180 63.955 63.100 -0.542 0.000 0.800 220 P CB 0.011 31.312 31.700 -0.664 0.000 0.787 221 F N 1.387 121.141 119.950 -0.327 0.000 2.219 221 F HA -0.064 4.463 4.527 -0.001 0.000 0.294 221 F C 2.846 178.546 175.800 -0.167 0.000 1.086 221 F CA 1.519 59.160 58.000 -0.598 0.000 1.330 221 F CB -1.653 36.642 39.000 -1.175 0.000 1.047 221 F HN -0.030 nan 8.300 nan 0.000 0.495 222 S N 0.736 116.461 115.700 0.041 0.000 2.368 222 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 222 S C 1.866 176.496 174.600 0.050 0.000 1.029 222 S CA 1.083 59.328 58.200 0.075 0.000 0.988 222 S CB -0.673 62.552 63.200 0.043 0.000 0.838 222 S HN 0.376 nan 8.310 nan 0.000 0.462 223 K N 0.851 121.243 120.400 -0.012 0.000 2.103 223 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 223 K C 2.403 179.016 176.600 0.021 0.000 1.048 223 K CA 1.715 57.997 56.287 -0.010 0.000 0.930 223 K CB -0.843 31.629 32.500 -0.047 0.000 0.716 223 K HN 0.399 nan 8.250 nan 0.000 0.444 224 T N 1.612 116.188 114.554 0.036 0.000 2.652 224 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 224 T C 1.635 176.406 174.700 0.119 0.000 1.039 224 T CA 1.650 63.806 62.100 0.094 0.000 1.153 224 T CB -0.303 68.691 68.868 0.211 0.000 0.863 224 T HN 0.202 nan 8.240 nan 0.000 0.428 225 N N 0.696 119.504 118.700 0.180 0.000 2.244 225 N HA -0.062 4.678 4.740 -0.001 0.000 0.183 225 N C 1.836 177.393 175.510 0.078 0.000 1.016 225 N CA 0.814 53.947 53.050 0.138 0.000 0.866 225 N CB -0.281 38.322 38.487 0.194 0.000 0.980 225 N HN 0.623 nan 8.380 nan 0.000 0.430 226 E N 0.437 120.679 120.200 0.070 0.000 2.106 226 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 226 E C 1.745 178.366 176.600 0.036 0.000 0.984 226 E CA 0.952 57.380 56.400 0.045 0.000 0.806 226 E CB 0.017 29.739 29.700 0.036 0.000 0.750 226 E HN 0.294 nan 8.360 nan 0.000 0.458 227 A N 1.044 123.886 122.820 0.038 0.000 1.898 227 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 227 A C 2.190 179.793 177.584 0.032 0.000 1.181 227 A CA 0.999 53.057 52.037 0.034 0.000 0.620 227 A CB -0.640 18.383 19.000 0.038 0.000 0.819 227 A HN 0.300 nan 8.150 nan 0.000 0.442 228 L N -0.689 120.552 121.223 0.030 0.000 1.989 228 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 228 L C 2.616 179.495 176.870 0.015 0.000 1.071 228 L CA 1.949 56.800 54.840 0.017 0.000 0.749 228 L CB -0.727 41.333 42.059 0.002 0.000 0.890 228 L HN 0.448 nan 8.230 nan 0.000 0.431 229 E N 0.069 120.280 120.200 0.019 0.000 2.130 229 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 229 E C 2.215 178.824 176.600 0.015 0.000 0.998 229 E CA 1.320 57.730 56.400 0.016 0.000 0.806 229 E CB -0.005 29.708 29.700 0.021 0.000 0.738 229 E HN 0.369 nan 8.360 nan 0.000 0.459 230 K N -0.050 120.361 120.400 0.018 0.000 2.097 230 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 230 K C 1.794 178.402 176.600 0.014 0.000 1.049 230 K CA 1.095 57.391 56.287 0.016 0.000 0.933 230 K CB 0.011 32.521 32.500 0.018 0.000 0.717 230 K HN 0.038 nan 8.250 nan 0.000 0.442 231 A N 0.150 122.980 122.820 0.017 0.000 2.278 231 A HA 0.223 4.542 4.320 -0.001 0.000 0.212 231 A C 1.189 178.779 177.584 0.010 0.000 1.213 231 A CA 0.678 52.724 52.037 0.016 0.000 0.840 231 A CB -0.284 18.731 19.000 0.025 0.000 0.866 231 A HN 0.414 nan 8.150 nan 0.000 0.489 232 G N -0.784 108.021 108.800 0.008 0.000 2.148 232 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 232 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 232 G C 0.357 175.258 174.900 0.001 0.000 0.981 232 G CA 0.552 45.654 45.100 0.004 0.000 0.670 232 G HN 0.645 nan 8.290 nan 0.000 0.528 233 R N -0.143 120.357 120.500 0.001 0.000 2.549 233 R HA 0.581 4.921 4.340 -0.001 0.000 0.267 233 R C 1.107 177.400 176.300 -0.013 0.000 1.045 233 R CA 0.376 56.471 56.100 -0.007 0.000 1.115 233 R CB 0.760 31.055 30.300 -0.008 0.000 1.121 233 R HN 0.307 nan 8.270 nan 0.000 0.543 234 G N 2.012 110.798 108.800 -0.023 0.000 2.415 234 G HA2 0.327 4.287 3.960 -0.001 0.000 0.269 234 G HA3 0.327 4.287 3.960 -0.001 0.000 0.269 234 G C -2.308 172.563 174.900 -0.048 0.000 1.209 234 G CA -1.097 43.985 45.100 -0.030 0.000 0.835 234 G HN 0.368 nan 8.290 nan 0.000 0.534 235 P HA 0.170 nan 4.420 nan 0.000 0.272 235 P C -0.083 177.120 177.300 -0.163 0.000 1.240 235 P CA -0.363 62.699 63.100 -0.063 0.000 0.791 235 P CB 1.146 32.838 31.700 -0.013 0.000 0.978 236 V N 1.334 121.058 119.914 -0.316 0.000 2.546 236 V HA 0.096 4.216 4.120 -0.001 0.000 0.284 236 V C 0.820 176.573 176.094 -0.569 0.000 1.050 236 V CA -0.073 61.851 62.300 -0.626 0.000 0.981 236 V CB 0.483 31.499 31.823 -1.345 0.000 0.990 236 V HN 0.527 nan 8.190 nan 0.000 0.474 237 E N 3.343 123.329 120.200 -0.357 0.000 1.996 237 E HA 0.138 4.487 4.350 -0.001 0.000 0.280 237 E C 0.093 176.646 176.600 -0.077 0.000 1.092 237 E CA 0.018 56.340 56.400 -0.131 0.000 0.862 237 E CB 0.195 29.887 29.700 -0.014 0.000 1.066 237 E HN 0.578 nan 8.360 nan 0.000 0.396 238 W N 2.416 123.768 121.300 0.086 0.000 2.678 238 W HA 0.015 4.675 4.660 -0.001 0.000 0.256 238 W C 0.820 177.697 176.519 0.597 0.000 1.280 238 W CA -0.391 57.032 57.345 0.131 0.000 1.345 238 W CB 0.145 29.524 29.460 -0.135 0.000 1.118 238 W HN 0.410 nan 8.180 nan 0.000 0.629 239 Q N 1.608 121.773 119.800 0.608 0.000 2.263 239 Q HA 0.113 4.452 4.340 -0.001 0.000 0.289 239 Q C -0.574 175.621 176.000 0.324 0.000 1.061 239 Q CA 0.771 56.801 55.803 0.379 0.000 0.927 239 Q CB 0.213 29.038 28.738 0.144 0.000 1.154 239 Q HN 0.185 nan 8.270 nan 0.000 0.378 240 L N 6.999 128.336 121.223 0.191 0.000 2.360 240 L HA 0.547 4.886 4.340 -0.001 0.000 0.271 240 L C -1.770 175.145 176.870 0.074 0.000 1.057 240 L CA -2.185 52.732 54.840 0.128 0.000 0.803 240 L CB 1.089 43.174 42.059 0.044 0.000 1.207 240 L HN 0.701 nan 8.230 nan 0.000 0.445 241 P HA -0.025 nan 4.420 nan 0.000 0.268 241 P C -0.061 177.305 177.300 0.111 0.000 1.208 241 P CA -0.143 62.999 63.100 0.070 0.000 0.777 241 P CB 0.923 32.647 31.700 0.040 0.000 0.875 242 A N 2.624 125.462 122.820 0.031 0.000 1.929 242 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 242 A C 1.096 178.701 177.584 0.035 0.000 1.176 242 A CA 1.732 53.786 52.037 0.029 0.000 0.628 242 A CB -0.922 18.068 19.000 -0.017 0.000 0.816 242 A HN 0.722 nan 8.150 nan 0.000 0.444 243 T N -2.460 112.065 114.554 -0.049 0.000 2.900 243 T HA 0.607 4.957 4.350 -0.001 0.000 0.295 243 T C -0.751 173.821 174.700 -0.213 0.000 1.044 243 T CA -0.140 61.878 62.100 -0.136 0.000 0.995 243 T CB 1.530 70.348 68.868 -0.084 0.000 1.072 243 T HN 0.975 nan 8.240 nan 0.000 0.473 244 V N -1.354 118.370 119.914 -0.317 0.000 2.925 244 V HA 0.918 5.038 4.120 -0.001 0.000 0.311 244 V C 0.184 176.131 176.094 -0.246 0.000 1.104 244 V CA -0.633 61.503 62.300 -0.274 0.000 0.954 244 V CB 1.184 32.791 31.823 -0.359 0.000 1.022 244 V HN 1.199 nan 8.190 nan 0.000 0.427 245 T N 0.766 115.209 114.554 -0.185 0.000 5.207 245 T HA -0.114 4.236 4.350 -0.001 0.000 0.272 245 T C -0.148 174.494 174.700 -0.097 0.000 2.060 245 T CA 1.077 63.114 62.100 -0.105 0.000 3.567 245 T CB -1.368 67.507 68.868 0.013 0.000 0.850 245 T HN 1.173 nan 8.240 nan 0.000 1.096 246 E N 0.000 120.066 120.200 -0.224 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 246 E CA 0.000 56.290 56.400 -0.184 0.000 0.976 246 E CB 0.000 29.500 29.700 -0.334 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440