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 2byo_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDPALLAEIR QSLDATKGLT SVHVAVRTTG KVDSLLGITS ADVDVRANPL DATA SEQUENCE AAKGVCTYND EQGVPFRVQG DNISVKLFDD WSNLGSISEL STSRVXXXXX DATA SEQUENCE GVTQLLSGVT NLQAQGTEVI DGISTTKITG TIPASSVKML DPGAKSARPA DATA SEQUENCE TVWIAQDGSH HLVRASIDLG SGSIQLTQSK WNEPVNVD 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.591 174.600 -0.015 0.000 1.055 20 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 20 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 21 D N 2.885 123.275 120.400 -0.016 0.000 2.451 21 D HA 0.133 4.775 4.640 0.003 0.000 0.254 21 D C -1.323 174.968 176.300 -0.016 0.000 1.204 21 D CA -0.789 53.202 54.000 -0.016 0.000 0.896 21 D CB 1.189 41.978 40.800 -0.017 0.000 1.136 21 D HN 0.099 nan 8.370 nan 0.000 0.499 22 P HA -0.151 nan 4.420 nan 0.000 0.216 22 P C 0.931 178.221 177.300 -0.016 0.000 1.150 22 P CA 1.568 64.660 63.100 -0.015 0.000 0.843 22 P CB 0.199 31.891 31.700 -0.013 0.000 0.787 23 A N -0.818 121.993 122.820 -0.014 0.000 1.897 23 A HA -0.114 4.208 4.320 0.003 0.000 0.215 23 A C 2.176 179.751 177.584 -0.015 0.000 1.181 23 A CA 1.238 53.267 52.037 -0.013 0.000 0.620 23 A CB -1.487 17.507 19.000 -0.010 0.000 0.821 23 A HN 0.107 nan 8.150 nan 0.000 0.443 24 L N -0.738 120.475 121.223 -0.017 0.000 2.093 24 L HA -0.094 4.248 4.340 0.003 0.000 0.208 24 L C 2.544 179.400 176.870 -0.023 0.000 1.085 24 L CA 0.697 55.525 54.840 -0.021 0.000 0.755 24 L CB -0.517 41.525 42.059 -0.027 0.000 0.904 24 L HN 0.361 nan 8.230 nan 0.000 0.435 25 L N -0.113 121.096 121.223 -0.022 0.000 2.046 25 L HA -0.207 4.135 4.340 0.003 0.000 0.208 25 L C 2.852 179.705 176.870 -0.027 0.000 1.077 25 L CA 1.254 56.080 54.840 -0.023 0.000 0.747 25 L CB -0.413 41.634 42.059 -0.020 0.000 0.896 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 A N -0.304 122.499 122.820 -0.029 0.000 1.902 26 A HA -0.280 4.042 4.320 0.003 0.000 0.217 26 A C 2.092 179.641 177.584 -0.058 0.000 1.181 26 A CA 1.949 53.961 52.037 -0.042 0.000 0.623 26 A CB -0.470 18.508 19.000 -0.037 0.000 0.818 26 A HN 0.426 nan 8.150 nan 0.000 0.443 27 E N 0.251 120.429 120.200 -0.037 0.000 2.110 27 E HA -0.121 4.231 4.350 0.003 0.000 0.193 27 E C 1.675 178.262 176.600 -0.021 0.000 0.988 27 E CA 1.376 57.762 56.400 -0.023 0.000 0.804 27 E CB -0.392 29.319 29.700 0.019 0.000 0.745 27 E HN 0.651 nan 8.360 nan 0.000 0.458 28 I N 0.004 120.563 120.570 -0.018 0.000 2.226 28 I HA -0.241 3.931 4.170 0.003 0.000 0.245 28 I C 2.534 178.640 176.117 -0.019 0.000 1.100 28 I CA 1.079 62.373 61.300 -0.009 0.000 1.374 28 I CB -0.256 37.737 38.000 -0.012 0.000 1.057 28 I HN 0.045 nan 8.210 nan 0.000 0.413 29 R N 0.343 120.821 120.500 -0.037 0.000 2.096 29 R HA -0.170 4.171 4.340 0.003 0.000 0.235 29 R C 2.379 178.633 176.300 -0.077 0.000 1.127 29 R CA 1.095 57.168 56.100 -0.045 0.000 0.968 29 R CB -0.214 30.058 30.300 -0.046 0.000 0.861 29 R HN 0.431 nan 8.270 nan 0.000 0.440 30 Q N 0.061 119.774 119.800 -0.145 0.000 2.096 30 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 30 Q C 2.229 178.144 176.000 -0.142 0.000 0.982 30 Q CA 2.157 57.794 55.803 -0.277 0.000 0.850 30 Q CB -0.238 28.089 28.738 -0.684 0.000 0.901 30 Q HN 0.402 nan 8.270 nan 0.000 0.422 31 S N 0.177 115.858 115.700 -0.032 0.000 2.387 31 S HA -0.030 4.442 4.470 0.003 0.000 0.226 31 S C 2.113 176.748 174.600 0.059 0.000 1.026 31 S CA 0.491 58.726 58.200 0.058 0.000 0.972 31 S CB -0.437 62.821 63.200 0.098 0.000 0.814 31 S HN 0.264 nan 8.310 nan 0.000 0.477 32 L N 1.327 122.570 121.223 0.033 0.000 2.093 32 L HA -0.064 4.278 4.340 0.003 0.000 0.208 32 L C 2.362 179.252 176.870 0.034 0.000 1.085 32 L CA 1.440 56.304 54.840 0.040 0.000 0.755 32 L CB -0.717 41.357 42.059 0.025 0.000 0.904 32 L HN 0.254 nan 8.230 nan 0.000 0.435 33 D N 0.416 120.820 120.400 0.006 0.000 2.117 33 D HA -0.142 4.500 4.640 0.003 0.000 0.197 33 D C 2.243 178.558 176.300 0.025 0.000 0.987 33 D CA 1.472 55.474 54.000 0.004 0.000 0.829 33 D CB -0.006 40.777 40.800 -0.028 0.000 0.961 33 D HN 0.282 nan 8.370 nan 0.000 0.460 34 A N 0.409 123.248 122.820 0.031 0.000 1.902 34 A HA -0.174 4.148 4.320 0.003 0.000 0.217 34 A C 2.368 180.022 177.584 0.116 0.000 1.181 34 A CA 2.143 54.218 52.037 0.064 0.000 0.623 34 A CB -0.938 18.099 19.000 0.060 0.000 0.818 34 A HN 0.217 nan 8.150 nan 0.000 0.443 35 T N 0.007 114.636 114.554 0.125 0.000 2.708 35 T HA -0.142 4.210 4.350 0.003 0.000 0.266 35 T C 1.909 176.677 174.700 0.113 0.000 1.037 35 T CA 1.673 63.862 62.100 0.149 0.000 1.146 35 T CB -0.212 68.740 68.868 0.138 0.000 0.865 35 T HN 0.515 nan 8.240 nan 0.000 0.435 36 K N 0.457 120.904 120.400 0.079 0.000 2.152 36 K HA -0.038 4.284 4.320 0.003 0.000 0.206 36 K C 2.392 179.029 176.600 0.062 0.000 1.048 36 K CA 1.156 57.480 56.287 0.061 0.000 0.933 36 K CB -0.301 32.224 32.500 0.041 0.000 0.721 36 K HN 0.393 nan 8.250 nan 0.000 0.447 37 G N 0.823 109.664 108.800 0.069 0.000 2.920 37 G HA2 0.025 3.987 3.960 0.003 0.000 0.208 37 G HA3 0.025 3.987 3.960 0.003 0.000 0.208 37 G C 0.465 175.416 174.900 0.086 0.000 1.159 37 G CA -0.220 44.919 45.100 0.066 0.000 0.784 37 G HN 0.039 nan 8.290 nan 0.000 0.535 38 L N 0.927 122.217 121.223 0.112 0.000 2.453 38 L HA 0.132 4.474 4.340 0.003 0.000 0.272 38 L C 1.733 178.660 176.870 0.095 0.000 1.182 38 L CA -0.280 54.641 54.840 0.134 0.000 0.858 38 L CB 1.061 43.226 42.059 0.177 0.000 1.120 38 L HN 0.009 nan 8.230 nan 0.000 0.474 39 T N -0.310 114.298 114.554 0.091 0.000 2.937 39 T HA 0.009 4.361 4.350 0.003 0.000 0.260 39 T C 0.517 175.252 174.700 0.059 0.000 1.051 39 T CA 0.885 63.024 62.100 0.065 0.000 1.141 39 T CB 0.099 69.003 68.868 0.060 0.000 0.879 39 T HN 0.778 nan 8.240 nan 0.000 0.459 40 S N -0.531 115.211 115.700 0.070 0.000 2.565 40 S HA 0.718 5.190 4.470 0.003 0.000 0.269 40 S C -1.470 173.152 174.600 0.037 0.000 1.153 40 S CA -0.829 57.398 58.200 0.046 0.000 0.835 40 S CB 2.206 65.426 63.200 0.034 0.000 1.122 40 S HN 0.144 nan 8.310 nan 0.000 0.462 41 V N 0.799 120.705 119.914 -0.013 0.000 3.167 41 V HA 0.586 4.708 4.120 0.003 0.000 0.293 41 V C -1.920 174.114 176.094 -0.101 0.000 1.379 41 V CA -0.601 61.636 62.300 -0.105 0.000 1.019 41 V CB 2.279 34.050 31.823 -0.087 0.000 1.115 41 V HN 1.292 nan 8.190 nan 0.000 0.442 42 H N 2.998 121.898 119.070 -0.283 0.000 2.467 42 H HA 0.798 5.357 4.556 0.004 0.000 0.326 42 H C -1.116 174.073 175.328 -0.231 0.000 1.094 42 H CA -0.273 55.643 56.048 -0.221 0.000 1.253 42 H CB 1.787 31.411 29.762 -0.231 0.000 1.439 42 H HN 0.520 nan 8.280 nan 0.000 0.479 43 V N 4.141 123.771 119.914 -0.472 0.000 2.540 43 V HA 0.622 4.744 4.120 0.003 0.000 0.302 43 V C -0.407 175.479 176.094 -0.347 0.000 1.035 43 V CA -0.529 61.592 62.300 -0.299 0.000 0.873 43 V CB 1.448 33.152 31.823 -0.197 0.000 0.992 43 V HN 0.993 nan 8.190 nan 0.000 0.428 44 A N 4.921 127.643 122.820 -0.163 0.000 2.273 44 A HA 0.802 5.124 4.320 0.003 0.000 0.315 44 A C -0.752 176.776 177.584 -0.093 0.000 1.256 44 A CA -0.469 51.502 52.037 -0.111 0.000 0.851 44 A CB 1.127 20.110 19.000 -0.027 0.000 1.172 44 A HN 0.645 nan 8.150 nan 0.000 0.508 45 V N 4.389 124.238 119.914 -0.109 0.000 2.394 45 V HA 0.567 4.689 4.120 0.003 0.000 0.282 45 V C -0.068 175.989 176.094 -0.062 0.000 1.031 45 V CA -0.628 61.623 62.300 -0.082 0.000 0.881 45 V CB 1.193 32.954 31.823 -0.104 0.000 0.982 45 V HN 0.913 nan 8.190 nan 0.000 0.451 46 R N 2.419 122.895 120.500 -0.040 0.000 2.807 46 R HA 0.799 5.141 4.340 0.003 0.000 0.276 46 R C -0.387 175.904 176.300 -0.016 0.000 0.979 46 R CA -0.577 55.505 56.100 -0.030 0.000 0.928 46 R CB 2.370 32.652 30.300 -0.031 0.000 1.191 46 R HN 0.867 nan 8.270 nan 0.000 0.471 47 T N -2.507 112.040 114.554 -0.011 0.000 2.896 47 T HA 0.647 4.999 4.350 0.003 0.000 0.297 47 T C -0.077 174.623 174.700 -0.001 0.000 1.108 47 T CA -0.726 61.373 62.100 -0.002 0.000 1.004 47 T CB 2.084 70.951 68.868 -0.001 0.000 1.159 47 T HN 0.596 nan 8.240 nan 0.000 0.499 48 T N -1.627 112.931 114.554 0.006 0.000 2.924 48 T HA 0.800 5.152 4.350 0.003 0.000 0.291 48 T C 0.939 175.642 174.700 0.006 0.000 1.045 48 T CA 0.134 62.237 62.100 0.005 0.000 1.015 48 T CB 1.044 69.918 68.868 0.010 0.000 1.103 48 T HN 2.147 nan 8.240 nan 0.000 0.496 49 G N 1.742 110.544 108.800 0.004 0.000 2.550 49 G HA2 -0.184 3.778 3.960 0.003 0.000 0.277 49 G HA3 -0.184 3.778 3.960 0.003 0.000 0.277 49 G C -0.725 174.175 174.900 0.000 0.000 1.190 49 G CA 0.086 45.188 45.100 0.003 0.000 0.971 49 G HN 0.979 nan 8.290 nan 0.000 0.559 50 K N -0.144 120.257 120.400 0.002 0.000 2.450 50 K HA 0.592 4.914 4.320 0.003 0.000 0.257 50 K C -0.965 175.637 176.600 0.003 0.000 0.953 50 K CA -0.581 55.705 56.287 -0.001 0.000 0.844 50 K CB 2.498 34.997 32.500 -0.002 0.000 1.103 50 K HN 0.393 nan 8.250 nan 0.000 0.429 51 V N 3.293 123.209 119.914 0.003 0.000 2.376 51 V HA 0.140 4.262 4.120 0.003 0.000 0.287 51 V C -0.240 175.859 176.094 0.009 0.000 1.015 51 V CA -0.563 61.742 62.300 0.008 0.000 0.834 51 V CB 1.453 33.282 31.823 0.010 0.000 1.001 51 V HN 0.760 nan 8.190 nan 0.000 0.428 52 D N 2.025 122.432 120.400 0.012 0.000 2.398 52 D HA 0.021 4.663 4.640 0.003 0.000 0.210 52 D C 1.712 178.028 176.300 0.027 0.000 1.094 52 D CA 0.690 54.699 54.000 0.015 0.000 0.839 52 D CB 0.943 41.749 40.800 0.011 0.000 0.963 52 D HN 0.649 nan 8.370 nan 0.000 0.506 53 S N -0.299 115.418 115.700 0.029 0.000 2.556 53 S HA 0.140 4.612 4.470 0.003 0.000 0.216 53 S C 1.169 175.796 174.600 0.045 0.000 0.970 53 S CA -0.269 57.951 58.200 0.035 0.000 0.912 53 S CB -0.135 63.082 63.200 0.029 0.000 0.790 53 S HN 0.118 nan 8.310 nan 0.000 0.504 54 L N 1.788 123.042 121.223 0.051 0.000 3.034 54 L HA 0.475 4.817 4.340 0.003 0.000 0.245 54 L C -0.046 176.887 176.870 0.105 0.000 1.295 54 L CA -0.350 54.529 54.840 0.066 0.000 1.068 54 L CB -0.337 41.750 42.059 0.046 0.000 1.426 54 L HN 0.236 nan 8.230 nan 0.000 0.531 55 L N 0.406 121.693 121.223 0.107 0.000 4.040 55 L HA -0.307 4.035 4.340 0.003 0.000 0.410 55 L C 1.161 178.167 176.870 0.225 0.000 1.187 55 L CA 0.494 55.423 54.840 0.149 0.000 0.956 55 L CB -2.231 39.922 42.059 0.157 0.000 2.022 55 L HN 0.682 nan 8.230 nan 0.000 0.897 56 G N -0.788 108.100 108.800 0.146 0.000 2.175 56 G HA2 -0.285 3.677 3.960 0.003 0.000 0.244 56 G HA3 -0.285 3.677 3.960 0.003 0.000 0.244 56 G C 0.195 175.161 174.900 0.111 0.000 0.982 56 G CA 0.182 45.331 45.100 0.080 0.000 0.641 56 G HN 0.392 nan 8.290 nan 0.000 0.527 57 I N 1.834 122.517 120.570 0.189 0.000 2.441 57 I HA 0.395 4.567 4.170 0.003 0.000 0.287 57 I C 1.655 177.802 176.117 0.050 0.000 1.049 57 I CA 0.669 62.057 61.300 0.147 0.000 1.381 57 I CB 1.507 39.582 38.000 0.125 0.000 1.409 57 I HN 0.249 nan 8.210 nan 0.000 0.523 58 T N -0.315 114.253 114.554 0.023 0.000 3.004 58 T HA 0.177 4.529 4.350 0.003 0.000 0.266 58 T C 0.358 175.049 174.700 -0.015 0.000 0.986 58 T CA -0.327 61.773 62.100 -0.001 0.000 0.902 58 T CB 0.411 69.275 68.868 -0.008 0.000 1.118 58 T HN 0.471 nan 8.240 nan 0.000 0.522 59 S N -0.171 115.515 115.700 -0.024 0.000 2.537 59 S HA 0.779 5.251 4.470 0.003 0.000 0.270 59 S C -1.863 172.686 174.600 -0.086 0.000 1.142 59 S CA -0.087 58.086 58.200 -0.046 0.000 0.870 59 S CB 1.439 64.622 63.200 -0.030 0.000 1.112 59 S HN 0.997 nan 8.310 nan 0.000 0.466 60 A N 2.786 125.530 122.820 -0.127 0.000 2.589 60 A HA 0.724 5.046 4.320 0.003 0.000 0.296 60 A C -2.112 175.364 177.584 -0.180 0.000 1.062 60 A CA -0.700 51.218 52.037 -0.200 0.000 0.686 60 A CB 1.621 20.389 19.000 -0.387 0.000 1.282 60 A HN 0.707 nan 8.150 nan 0.000 0.404 61 D N 0.250 120.549 120.400 -0.168 0.000 2.549 61 D HA 0.561 5.203 4.640 0.003 0.000 0.251 61 D C -1.092 175.051 176.300 -0.261 0.000 1.153 61 D CA -0.011 53.876 54.000 -0.189 0.000 0.861 61 D CB 2.010 42.821 40.800 0.018 0.000 1.207 61 D HN 0.318 nan 8.370 nan 0.000 0.543 62 V N 2.364 121.985 119.914 -0.487 0.000 2.686 62 V HA 0.334 4.456 4.120 0.003 0.000 0.306 62 V C -0.776 175.107 176.094 -0.352 0.000 1.065 62 V CA -0.982 61.142 62.300 -0.294 0.000 0.894 62 V CB 2.259 33.946 31.823 -0.227 0.000 1.004 62 V HN 0.441 nan 8.190 nan 0.000 0.424 63 D N 2.821 123.155 120.400 -0.109 0.000 2.264 63 D HA 0.536 5.178 4.640 0.003 0.000 0.250 63 D C -0.497 175.796 176.300 -0.011 0.000 1.113 63 D CA 0.095 54.078 54.000 -0.027 0.000 0.871 63 D CB 2.127 42.961 40.800 0.056 0.000 1.167 63 D HN 0.260 nan 8.370 nan 0.000 0.447 64 V N 2.976 122.879 119.914 -0.018 0.000 2.540 64 V HA 0.389 4.511 4.120 0.003 0.000 0.302 64 V C 0.179 176.280 176.094 0.011 0.000 1.035 64 V CA -0.911 61.390 62.300 0.002 0.000 0.873 64 V CB 2.193 34.013 31.823 -0.006 0.000 0.992 64 V HN 0.351 nan 8.190 nan 0.000 0.428 65 R N 2.917 123.426 120.500 0.015 0.000 2.393 65 R HA 0.667 5.009 4.340 0.003 0.000 0.310 65 R C 0.898 177.209 176.300 0.019 0.000 0.968 65 R CA 0.113 56.223 56.100 0.017 0.000 0.867 65 R CB 1.789 32.096 30.300 0.011 0.000 1.124 65 R HN 0.842 nan 8.270 nan 0.000 0.450 66 A N 4.062 126.898 122.820 0.026 0.000 1.897 66 A HA 0.016 4.338 4.320 0.003 0.000 0.215 66 A C 0.497 178.093 177.584 0.021 0.000 1.181 66 A CA 0.884 52.939 52.037 0.029 0.000 0.620 66 A CB 0.048 19.072 19.000 0.039 0.000 0.821 66 A HN 0.719 nan 8.150 nan 0.000 0.443 67 N N 0.151 118.862 118.700 0.017 0.000 2.454 67 N HA 0.382 5.124 4.740 0.003 0.000 0.291 67 N C -3.214 172.299 175.510 0.006 0.000 1.079 67 N CA -0.873 52.184 53.050 0.011 0.000 0.893 67 N CB 1.736 40.232 38.487 0.014 0.000 1.512 67 N HN -0.030 nan 8.380 nan 0.000 0.497 68 P HA 0.113 nan 4.420 nan 0.000 0.268 68 P C -0.080 177.217 177.300 -0.004 0.000 1.205 68 P CA -0.559 62.538 63.100 -0.004 0.000 0.771 68 P CB 0.673 32.366 31.700 -0.012 0.000 0.858 69 L N 2.425 123.647 121.223 -0.001 0.000 2.628 69 L HA 0.301 4.643 4.340 0.003 0.000 0.274 69 L C -0.096 176.769 176.870 -0.009 0.000 1.209 69 L CA 0.828 55.669 54.840 0.002 0.000 0.930 69 L CB -1.122 40.941 42.059 0.007 0.000 1.183 69 L HN 0.583 nan 8.230 nan 0.000 0.492 70 A N 4.319 127.136 122.820 -0.005 0.000 2.574 70 A HA 0.952 5.274 4.320 0.003 0.000 0.297 70 A C -1.322 176.263 177.584 0.002 0.000 1.062 70 A CA -0.074 51.952 52.037 -0.019 0.000 0.686 70 A CB 1.439 20.420 19.000 -0.031 0.000 1.285 70 A HN 1.360 nan 8.150 nan 0.000 0.403 71 A N 1.187 124.008 122.820 0.002 0.000 2.549 71 A HA 0.866 5.188 4.320 0.003 0.000 0.297 71 A C -0.875 176.745 177.584 0.060 0.000 1.061 71 A CA -0.486 51.589 52.037 0.063 0.000 0.690 71 A CB 1.606 20.706 19.000 0.166 0.000 1.287 71 A HN 1.014 nan 8.150 nan 0.000 0.402 72 K N 1.125 121.590 120.400 0.107 0.000 2.535 72 K HA 0.660 4.982 4.320 0.003 0.000 0.251 72 K C -0.134 176.569 176.600 0.172 0.000 0.942 72 K CA 0.170 56.533 56.287 0.126 0.000 0.798 72 K CB 2.057 34.592 32.500 0.059 0.000 1.267 72 K HN 1.613 nan 8.250 nan 0.000 0.434 73 G N 1.180 110.129 108.800 0.248 0.000 2.474 73 G HA2 0.377 4.339 3.960 0.003 0.000 0.234 73 G HA3 0.377 4.339 3.960 0.003 0.000 0.234 73 G C -1.973 173.045 174.900 0.197 0.000 1.204 73 G CA -0.113 45.088 45.100 0.169 0.000 0.939 73 G HN 0.517 nan 8.290 nan 0.000 0.491 74 V N -0.342 119.636 119.914 0.106 0.000 3.007 74 V HA 0.757 4.879 4.120 0.003 0.000 0.311 74 V C -0.467 175.638 176.094 0.019 0.000 1.120 74 V CA 0.075 62.429 62.300 0.090 0.000 0.980 74 V CB 1.432 33.289 31.823 0.057 0.000 1.033 74 V HN 1.903 nan 8.190 nan 0.000 0.429 75 C N 1.770 121.099 119.300 0.047 0.000 3.291 75 C HA 0.834 5.296 4.460 0.003 0.000 0.316 75 C C -0.261 174.763 174.990 0.056 0.000 1.391 75 C CA -0.460 58.563 59.018 0.008 0.000 1.394 75 C CB 1.209 28.945 27.740 -0.006 0.000 1.744 75 C HN 0.845 nan 8.230 nan 0.000 0.461 76 T N 2.110 116.693 114.554 0.049 0.000 2.756 76 T HA 0.540 4.892 4.350 0.003 0.000 0.290 76 T C -1.335 173.443 174.700 0.129 0.000 0.985 76 T CA 0.196 62.337 62.100 0.068 0.000 0.955 76 T CB 0.290 69.171 68.868 0.022 0.000 0.930 76 T HN 0.739 nan 8.240 nan 0.000 0.451 77 Y N 3.840 124.151 120.300 0.019 0.000 2.338 77 Y HA 0.336 4.887 4.550 0.003 0.000 0.333 77 Y C 0.219 176.132 175.900 0.022 0.000 0.968 77 Y CA -1.134 56.985 58.100 0.032 0.000 1.123 77 Y CB 0.733 39.227 38.460 0.056 0.000 1.165 77 Y HN 0.648 nan 8.280 nan 0.000 0.452 78 N N 5.151 123.484 118.700 -0.612 0.000 2.716 78 N HA -0.254 4.488 4.740 0.003 0.000 0.250 78 N C -0.426 174.960 175.510 -0.207 0.000 1.033 78 N CA 1.764 54.526 53.050 -0.479 0.000 0.727 78 N CB -0.903 37.167 38.487 -0.696 0.000 0.950 78 N HN 0.903 nan 8.380 nan 0.000 0.541 79 D N -2.720 117.609 120.400 -0.118 0.000 2.946 79 D HA -0.228 4.414 4.640 0.003 0.000 0.202 79 D C 0.055 176.341 176.300 -0.023 0.000 1.068 79 D CA 1.487 55.454 54.000 -0.055 0.000 1.011 79 D CB -0.855 39.913 40.800 -0.053 0.000 1.105 79 D HN 0.717 nan 8.370 nan 0.000 0.425 80 E N 1.325 121.522 120.200 -0.005 0.000 2.152 80 E HA 0.264 4.616 4.350 0.003 0.000 0.285 80 E C 0.044 176.674 176.600 0.050 0.000 1.043 80 E CA -0.085 56.336 56.400 0.035 0.000 0.839 80 E CB 0.601 30.346 29.700 0.074 0.000 1.069 80 E HN 0.110 nan 8.360 nan 0.000 0.399 81 Q N 2.403 122.222 119.800 0.031 0.000 2.317 81 Q HA 0.423 4.765 4.340 0.003 0.000 0.229 81 Q C 0.632 176.648 176.000 0.027 0.000 0.984 81 Q CA -0.041 55.778 55.803 0.027 0.000 0.911 81 Q CB 1.048 29.794 28.738 0.013 0.000 1.217 81 Q HN 0.910 nan 8.270 nan 0.000 0.501 82 G N 0.055 108.869 108.800 0.023 0.000 2.225 82 G HA2 -0.239 3.723 3.960 0.003 0.000 0.267 82 G HA3 -0.239 3.723 3.960 0.003 0.000 0.267 82 G C -0.135 174.773 174.900 0.014 0.000 1.024 82 G CA 0.056 45.165 45.100 0.016 0.000 0.784 82 G HN 0.360 nan 8.290 nan 0.000 0.507 83 V N 1.743 121.680 119.914 0.037 0.000 2.408 83 V HA 0.311 4.433 4.120 0.003 0.000 0.267 83 V C -1.309 174.811 176.094 0.042 0.000 1.047 83 V CA -1.379 60.936 62.300 0.026 0.000 0.937 83 V CB 1.222 33.097 31.823 0.086 0.000 0.999 83 V HN 0.156 nan 8.190 nan 0.000 0.472 84 P HA 0.150 nan 4.420 nan 0.000 0.266 84 P C -0.929 176.507 177.300 0.227 0.000 1.195 84 P CA 0.143 63.287 63.100 0.074 0.000 0.768 84 P CB 0.301 31.974 31.700 -0.045 0.000 0.838 85 F N 3.336 123.407 119.950 0.202 0.000 2.556 85 F HA 0.628 5.155 4.527 0.001 0.000 0.314 85 F C -0.523 175.389 175.800 0.186 0.000 1.106 85 F CA -0.779 57.338 58.000 0.195 0.000 0.911 85 F CB 1.715 40.761 39.000 0.077 0.000 1.190 85 F HN 0.304 nan 8.300 nan 0.000 0.448 86 R N 4.174 124.297 120.500 -0.628 0.000 2.707 86 R HA 0.807 5.149 4.340 0.003 0.000 0.272 86 R C -2.520 173.345 176.300 -0.725 0.000 1.011 86 R CA -1.078 54.697 56.100 -0.540 0.000 0.893 86 R CB 1.866 31.920 30.300 -0.410 0.000 1.233 86 R HN 0.441 nan 8.270 nan 0.000 0.464 87 V N 2.192 121.875 119.914 -0.384 0.000 2.378 87 V HA 0.369 4.491 4.120 0.003 0.000 0.288 87 V C -0.644 175.340 176.094 -0.184 0.000 1.016 87 V CA -0.523 61.627 62.300 -0.250 0.000 0.840 87 V CB 1.444 33.210 31.823 -0.095 0.000 0.994 87 V HN 0.687 nan 8.190 nan 0.000 0.431 88 Q N 2.836 122.518 119.800 -0.195 0.000 2.304 88 Q HA 0.592 4.934 4.340 0.003 0.000 0.270 88 Q C 0.763 176.689 176.000 -0.124 0.000 1.035 88 Q CA 0.042 55.747 55.803 -0.163 0.000 0.781 88 Q CB 2.456 31.064 28.738 -0.216 0.000 1.261 88 Q HN 1.003 nan 8.270 nan 0.000 0.444 89 G N 3.073 111.819 108.800 -0.089 0.000 2.622 89 G HA2 -0.432 3.530 3.960 0.003 0.000 0.307 89 G HA3 -0.432 3.530 3.960 0.003 0.000 0.307 89 G C 0.458 175.323 174.900 -0.059 0.000 1.226 89 G CA 0.919 45.979 45.100 -0.067 0.000 0.997 89 G HN 0.761 nan 8.290 nan 0.000 0.551 90 D N 1.196 121.563 120.400 -0.055 0.000 2.348 90 D HA 0.088 4.730 4.640 0.003 0.000 0.211 90 D C 0.646 176.913 176.300 -0.055 0.000 0.998 90 D CA 0.390 54.364 54.000 -0.044 0.000 0.873 90 D CB -0.116 40.664 40.800 -0.033 0.000 0.925 90 D HN 0.300 nan 8.370 nan 0.000 0.524 91 N N 0.570 119.220 118.700 -0.083 0.000 2.455 91 N HA 0.248 4.990 4.740 0.003 0.000 0.280 91 N C -0.518 174.907 175.510 -0.140 0.000 1.055 91 N CA -0.212 52.779 53.050 -0.099 0.000 0.961 91 N CB 1.622 40.041 38.487 -0.114 0.000 1.121 91 N HN 0.118 nan 8.380 nan 0.000 0.476 92 I N 1.365 121.860 120.570 -0.124 0.000 2.321 92 I HA 0.222 4.394 4.170 0.003 0.000 0.291 92 I C 0.046 176.047 176.117 -0.192 0.000 0.998 92 I CA -0.106 61.081 61.300 -0.189 0.000 1.227 92 I CB 0.871 38.835 38.000 -0.061 0.000 1.368 92 I HN 0.232 nan 8.210 nan 0.000 0.466 93 S N 4.960 120.479 115.700 -0.303 0.000 2.569 93 S HA 0.763 5.235 4.470 0.003 0.000 0.280 93 S C -0.641 173.960 174.600 0.002 0.000 1.111 93 S CA -0.734 57.402 58.200 -0.106 0.000 0.887 93 S CB 2.615 65.778 63.200 -0.061 0.000 1.095 93 S HN 0.447 nan 8.310 nan 0.000 0.476 94 V N -0.420 119.565 119.914 0.119 0.000 2.962 94 V HA 0.723 4.845 4.120 0.003 0.000 0.313 94 V C -0.917 175.068 176.094 -0.182 0.000 1.099 94 V CA -0.998 61.322 62.300 0.032 0.000 0.971 94 V CB 1.831 33.528 31.823 -0.209 0.000 1.028 94 V HN 0.825 nan 8.190 nan 0.000 0.430 95 K N 2.964 122.971 120.400 -0.655 0.000 2.293 95 K HA 0.694 5.016 4.320 0.003 0.000 0.267 95 K C -1.510 174.824 176.600 -0.444 0.000 1.010 95 K CA -0.651 55.037 56.287 -0.998 0.000 0.875 95 K CB 1.209 32.669 32.500 -1.733 0.000 1.106 95 K HN 0.828 nan 8.250 nan 0.000 0.450 96 L N 6.704 127.765 121.223 -0.270 0.000 2.319 96 L HA 0.384 4.726 4.340 0.003 0.000 0.281 96 L C 0.282 177.172 176.870 0.033 0.000 1.005 96 L CA -0.671 54.127 54.840 -0.070 0.000 0.828 96 L CB 0.596 42.663 42.059 0.012 0.000 1.227 96 L HN 0.856 nan 8.230 nan 0.000 0.415 97 F N 2.128 122.000 119.950 -0.130 0.000 2.185 97 F HA -0.444 4.085 4.527 0.003 0.000 0.318 97 F C 1.307 177.021 175.800 -0.144 0.000 1.440 97 F CA 2.341 60.278 58.000 -0.105 0.000 0.920 97 F CB -0.310 38.651 39.000 -0.066 0.000 4.125 97 F HN 0.817 nan 8.300 nan 0.000 0.137 98 D N 0.537 120.975 120.400 0.064 0.000 2.342 98 D HA 0.149 4.791 4.640 0.003 0.000 0.221 98 D C -0.586 175.678 176.300 -0.060 0.000 1.101 98 D CA 0.584 54.549 54.000 -0.058 0.000 0.837 98 D CB -0.478 40.341 40.800 0.032 0.000 0.938 98 D HN 0.393 nan 8.370 nan 0.000 0.508 99 D N 0.583 120.931 120.400 -0.087 0.000 2.502 99 D HA 0.137 4.779 4.640 0.003 0.000 0.249 99 D C -0.619 175.587 176.300 -0.157 0.000 1.092 99 D CA -0.457 53.515 54.000 -0.046 0.000 0.839 99 D CB 0.856 41.673 40.800 0.029 0.000 1.264 99 D HN 0.076 nan 8.370 nan 0.000 0.511 100 W N 1.829 123.122 121.300 -0.012 0.000 2.238 100 W HA 0.253 4.915 4.660 0.003 0.000 0.321 100 W C 0.899 177.389 176.519 -0.048 0.000 1.293 100 W CA -0.176 57.143 57.345 -0.043 0.000 1.204 100 W CB 0.958 30.384 29.460 -0.056 0.000 1.167 100 W HN 0.183 nan 8.180 nan 0.000 0.553 101 S N 2.574 118.374 115.700 0.167 0.000 2.548 101 S HA 0.471 4.943 4.470 0.003 0.000 0.286 101 S C -0.820 173.809 174.600 0.048 0.000 1.098 101 S CA -1.261 56.986 58.200 0.078 0.000 0.930 101 S CB 1.330 64.540 63.200 0.018 0.000 1.070 101 S HN 0.398 nan 8.310 nan 0.000 0.480 102 N N 1.924 120.636 118.700 0.021 0.000 2.422 102 N HA 0.312 5.054 4.740 0.003 0.000 0.264 102 N C 0.615 176.116 175.510 -0.015 0.000 1.063 102 N CA -0.367 52.676 53.050 -0.011 0.000 0.959 102 N CB 1.090 39.569 38.487 -0.014 0.000 1.087 102 N HN 0.622 nan 8.380 nan 0.000 0.483 103 L N 0.491 121.697 121.223 -0.029 0.000 2.307 103 L HA 0.251 4.593 4.340 0.003 0.000 0.211 103 L C 1.295 178.181 176.870 0.027 0.000 1.099 103 L CA 0.264 55.105 54.840 0.003 0.000 0.816 103 L CB -0.006 42.057 42.059 0.007 0.000 0.952 103 L HN 0.563 nan 8.230 nan 0.000 0.455 104 G N -1.204 107.601 108.800 0.009 0.000 2.495 104 G HA2 0.350 4.312 3.960 0.003 0.000 0.294 104 G HA3 0.350 4.312 3.960 0.003 0.000 0.294 104 G C -1.808 173.090 174.900 -0.003 0.000 1.397 104 G CA -0.182 44.928 45.100 0.015 0.000 0.790 104 G HN -0.168 nan 8.290 nan 0.000 0.486 105 S N -0.943 114.758 115.700 0.003 0.000 2.500 105 S HA 0.547 5.019 4.470 0.003 0.000 0.301 105 S C 1.248 175.849 174.600 0.002 0.000 1.092 105 S CA -0.707 57.489 58.200 -0.006 0.000 1.030 105 S CB 1.346 64.543 63.200 -0.005 0.000 1.031 105 S HN 0.526 nan 8.310 nan 0.000 0.483 106 I N 3.532 124.100 120.570 -0.003 0.000 2.142 106 I HA -0.183 3.989 4.170 0.003 0.000 0.240 106 I C 2.766 178.887 176.117 0.007 0.000 1.078 106 I CA 1.786 63.089 61.300 0.006 0.000 1.343 106 I CB -0.508 37.492 38.000 -0.000 0.000 1.046 106 I HN 0.879 nan 8.210 nan 0.000 0.405 107 S N 0.421 116.122 115.700 0.001 0.000 2.370 107 S HA -0.225 4.247 4.470 0.003 0.000 0.226 107 S C 1.784 176.387 174.600 0.006 0.000 1.033 107 S CA 1.362 59.564 58.200 0.003 0.000 1.011 107 S CB -0.598 62.601 63.200 -0.001 0.000 0.852 107 S HN 0.510 nan 8.310 nan 0.000 0.457 108 E N 1.155 121.358 120.200 0.007 0.000 2.107 108 E HA 0.075 4.427 4.350 0.003 0.000 0.191 108 E C 2.111 178.720 176.600 0.014 0.000 0.982 108 E CA 0.894 57.300 56.400 0.009 0.000 0.809 108 E CB -0.312 29.394 29.700 0.009 0.000 0.756 108 E HN 0.506 nan 8.360 nan 0.000 0.459 109 L N 0.541 121.774 121.223 0.017 0.000 2.093 109 L HA -0.134 4.208 4.340 0.003 0.000 0.208 109 L C 2.640 179.522 176.870 0.020 0.000 1.085 109 L CA 0.683 55.536 54.840 0.023 0.000 0.755 109 L CB -0.292 41.785 42.059 0.029 0.000 0.904 109 L HN 0.090 nan 8.230 nan 0.000 0.435 110 S N -0.865 114.845 115.700 0.017 0.000 2.399 110 S HA -0.150 4.322 4.470 0.003 0.000 0.231 110 S C 1.881 176.489 174.600 0.013 0.000 1.022 110 S CA 1.896 60.105 58.200 0.016 0.000 0.983 110 S CB -0.134 63.074 63.200 0.013 0.000 0.803 110 S HN 0.500 nan 8.310 nan 0.000 0.480 111 T N -0.308 114.253 114.554 0.012 0.000 2.976 111 T HA 0.068 4.420 4.350 0.003 0.000 0.257 111 T C 2.019 176.726 174.700 0.012 0.000 1.051 111 T CA 0.999 63.105 62.100 0.011 0.000 1.141 111 T CB -0.489 68.384 68.868 0.009 0.000 0.881 111 T HN 0.392 nan 8.240 nan 0.000 0.461 112 S N 1.510 117.218 115.700 0.014 0.000 2.356 112 S HA -0.118 4.354 4.470 0.003 0.000 0.223 112 S C 2.047 176.656 174.600 0.016 0.000 1.032 112 S CA 0.837 59.046 58.200 0.015 0.000 1.005 112 S CB -0.095 63.115 63.200 0.018 0.000 0.867 112 S HN 0.420 nan 8.310 nan 0.000 0.449 113 R N -0.136 120.374 120.500 0.017 0.000 2.279 113 R HA 0.382 4.724 4.340 0.003 0.000 0.195 113 R C 0.515 176.825 176.300 0.016 0.000 0.905 113 R CA 0.461 56.572 56.100 0.018 0.000 1.044 113 R CB -0.205 30.108 30.300 0.022 0.000 1.056 113 R HN 0.346 nan 8.270 nan 0.000 0.535 121 V N 0.152 120.083 119.914 0.028 0.000 3.461 121 V HA 0.270 4.392 4.120 0.003 0.000 0.267 121 V C 1.184 177.294 176.094 0.026 0.000 1.186 121 V CA 1.470 63.788 62.300 0.031 0.000 1.154 121 V CB -0.435 31.413 31.823 0.042 0.000 0.802 121 V HN 0.198 nan 8.190 nan 0.000 0.474 122 T N 4.084 118.650 114.554 0.021 0.000 3.121 122 T HA 0.165 4.517 4.350 0.003 0.000 0.256 122 T C 0.533 175.240 174.700 0.013 0.000 0.942 122 T CA 0.181 62.289 62.100 0.014 0.000 1.158 122 T CB -0.643 68.230 68.868 0.009 0.000 0.963 122 T HN 0.915 nan 8.240 nan 0.000 0.660 123 Q N 2.593 122.401 119.800 0.014 0.000 2.584 123 Q HA 0.217 4.559 4.340 0.003 0.000 0.235 123 Q C -0.064 175.940 176.000 0.007 0.000 1.079 123 Q CA -0.577 55.233 55.803 0.012 0.000 0.977 123 Q CB 0.557 29.303 28.738 0.013 0.000 1.293 123 Q HN 0.466 nan 8.270 nan 0.000 0.553 124 L N 2.674 123.901 121.223 0.006 0.000 2.652 124 L HA -0.063 4.279 4.340 0.003 0.000 0.284 124 L C 1.124 177.994 176.870 0.001 0.000 1.204 124 L CA 0.049 54.891 54.840 0.003 0.000 1.105 124 L CB -0.478 41.583 42.059 0.003 0.000 1.393 124 L HN 0.811 nan 8.230 nan 0.000 0.452 125 L N 1.090 122.313 121.223 -0.000 0.000 2.131 125 L HA -0.121 4.221 4.340 0.003 0.000 0.210 125 L C 1.696 178.563 176.870 -0.006 0.000 1.092 125 L CA 0.697 55.535 54.840 -0.003 0.000 0.759 125 L CB 0.048 42.104 42.059 -0.005 0.000 0.903 125 L HN 0.530 nan 8.230 nan 0.000 0.435 126 S N -0.875 114.821 115.700 -0.005 0.000 2.549 126 S HA 0.369 4.841 4.470 0.003 0.000 0.279 126 S C 0.914 175.511 174.600 -0.004 0.000 1.321 126 S CA 0.440 58.637 58.200 -0.006 0.000 1.054 126 S CB 0.930 64.127 63.200 -0.005 0.000 0.899 126 S HN 0.572 nan 8.310 nan 0.000 0.497 127 G N 3.293 112.091 108.800 -0.004 0.000 2.424 127 G HA2 -0.223 3.739 3.960 0.003 0.000 0.207 127 G HA3 -0.223 3.739 3.960 0.003 0.000 0.207 127 G C 0.018 174.916 174.900 -0.005 0.000 1.061 127 G CA -0.146 44.952 45.100 -0.003 0.000 0.657 127 G HN 0.989 nan 8.290 nan 0.000 0.508 128 V N 3.542 123.452 119.914 -0.006 0.000 2.529 128 V HA 0.485 4.607 4.120 0.003 0.000 0.292 128 V C 1.065 177.152 176.094 -0.012 0.000 1.028 128 V CA 1.041 63.336 62.300 -0.010 0.000 1.074 128 V CB 0.662 32.478 31.823 -0.012 0.000 0.958 128 V HN 0.943 nan 8.190 nan 0.000 0.481 129 T N 1.414 115.960 114.554 -0.013 0.000 2.926 129 T HA 0.490 4.842 4.350 0.003 0.000 0.289 129 T C 0.309 174.998 174.700 -0.018 0.000 1.054 129 T CA -0.683 61.408 62.100 -0.014 0.000 1.015 129 T CB 1.233 70.094 68.868 -0.010 0.000 1.167 129 T HN 0.564 nan 8.240 nan 0.000 0.526 130 N N 0.097 118.786 118.700 -0.018 0.000 2.738 130 N HA -0.139 4.603 4.740 0.003 0.000 0.249 130 N C -0.712 174.781 175.510 -0.029 0.000 1.047 130 N CA 0.182 53.220 53.050 -0.021 0.000 0.707 130 N CB -1.703 36.773 38.487 -0.018 0.000 0.937 130 N HN 0.742 nan 8.380 nan 0.000 0.545 131 L N 0.566 121.771 121.223 -0.030 0.000 2.455 131 L HA 0.101 4.443 4.340 0.003 0.000 0.272 131 L C 0.838 177.684 176.870 -0.040 0.000 1.174 131 L CA 0.568 55.385 54.840 -0.039 0.000 0.869 131 L CB 0.503 42.541 42.059 -0.035 0.000 1.130 131 L HN 0.256 nan 8.230 nan 0.000 0.474 132 Q N 2.486 122.254 119.800 -0.053 0.000 2.285 132 Q HA 0.520 4.861 4.340 0.003 0.000 0.269 132 Q C -0.823 175.139 176.000 -0.064 0.000 1.030 132 Q CA -0.705 55.068 55.803 -0.050 0.000 0.788 132 Q CB 2.533 31.243 28.738 -0.046 0.000 1.266 132 Q HN 0.743 nan 8.270 nan 0.000 0.438 133 A N 2.631 125.421 122.820 -0.050 0.000 2.343 133 A HA 0.152 4.474 4.320 0.003 0.000 0.305 133 A C 0.416 177.973 177.584 -0.046 0.000 1.308 133 A CA -0.214 51.792 52.037 -0.051 0.000 0.949 133 A CB 0.309 19.289 19.000 -0.033 0.000 1.148 133 A HN 0.672 nan 8.150 nan 0.000 0.545 134 Q N 1.902 121.665 119.800 -0.062 0.000 2.360 134 Q HA 0.260 4.602 4.340 0.003 0.000 0.202 134 Q C 1.042 177.034 176.000 -0.013 0.000 0.915 134 Q CA 0.808 56.586 55.803 -0.041 0.000 0.943 134 Q CB 0.344 29.046 28.738 -0.060 0.000 1.064 134 Q HN 1.389 nan 8.270 nan 0.000 0.511 135 G N 0.496 109.289 108.800 -0.011 0.000 2.500 135 G HA2 -0.189 3.773 3.960 0.003 0.000 0.209 135 G HA3 -0.189 3.773 3.960 0.003 0.000 0.209 135 G C -0.656 174.264 174.900 0.035 0.000 1.283 135 G CA -0.521 44.587 45.100 0.012 0.000 0.960 135 G HN 0.103 nan 8.290 nan 0.000 0.528 136 T N 1.037 115.622 114.554 0.052 0.000 2.829 136 T HA 0.621 4.973 4.350 0.003 0.000 0.282 136 T C -0.142 174.623 174.700 0.108 0.000 0.990 136 T CA 0.131 62.276 62.100 0.075 0.000 1.028 136 T CB 1.667 70.566 68.868 0.051 0.000 0.951 136 T HN 0.704 nan 8.240 nan 0.000 0.460 137 E N 2.257 122.554 120.200 0.162 0.000 2.292 137 E HA 0.506 4.858 4.350 0.003 0.000 0.272 137 E C -1.422 175.253 176.600 0.123 0.000 0.881 137 E CA -0.735 55.766 56.400 0.168 0.000 0.754 137 E CB 1.591 31.469 29.700 0.297 0.000 1.201 137 E HN 0.315 nan 8.360 nan 0.000 0.425 138 V N 5.617 125.569 119.914 0.063 0.000 2.432 138 V HA 0.382 4.504 4.120 0.003 0.000 0.275 138 V C 0.052 176.142 176.094 -0.008 0.000 1.043 138 V CA -0.227 62.094 62.300 0.035 0.000 0.925 138 V CB 0.785 32.623 31.823 0.025 0.000 0.985 138 V HN 0.569 nan 8.190 nan 0.000 0.466 139 I N 3.856 124.418 120.570 -0.013 0.000 2.447 139 I HA 0.423 4.595 4.170 0.003 0.000 0.287 139 I C -0.226 175.888 176.117 -0.005 0.000 1.023 139 I CA -0.545 60.718 61.300 -0.062 0.000 1.083 139 I CB 1.812 39.728 38.000 -0.140 0.000 1.245 139 I HN 0.579 nan 8.210 nan 0.000 0.434 140 D N 5.282 125.672 120.400 -0.017 0.000 2.708 140 D HA -0.195 4.447 4.640 0.003 0.000 0.236 140 D C 1.145 177.464 176.300 0.031 0.000 1.146 140 D CA 1.646 55.649 54.000 0.005 0.000 0.662 140 D CB -0.925 39.884 40.800 0.016 0.000 1.059 140 D HN 1.164 nan 8.370 nan 0.000 0.428 141 G N -0.917 107.896 108.800 0.023 0.000 2.184 141 G HA2 -0.340 3.622 3.960 0.003 0.000 0.264 141 G HA3 -0.340 3.622 3.960 0.003 0.000 0.264 141 G C 0.382 175.309 174.900 0.045 0.000 0.975 141 G CA 0.446 45.565 45.100 0.030 0.000 0.642 141 G HN 0.555 nan 8.290 nan 0.000 0.536 142 I N 1.657 122.263 120.570 0.061 0.000 2.354 142 I HA 0.386 4.558 4.170 0.003 0.000 0.292 142 I C 0.416 176.568 176.117 0.058 0.000 0.989 142 I CA -0.674 60.667 61.300 0.069 0.000 1.188 142 I CB 1.905 39.974 38.000 0.115 0.000 1.342 142 I HN 0.015 nan 8.210 nan 0.000 0.457 143 S N 4.154 119.880 115.700 0.043 0.000 2.481 143 S HA 0.332 4.804 4.470 0.003 0.000 0.276 143 S C 0.190 174.826 174.600 0.061 0.000 1.247 143 S CA -0.533 57.695 58.200 0.047 0.000 1.053 143 S CB 0.406 63.621 63.200 0.025 0.000 0.925 143 S HN 0.760 nan 8.310 nan 0.000 0.491 144 T N 0.134 114.753 114.554 0.109 0.000 2.906 144 T HA 0.548 4.900 4.350 0.003 0.000 0.295 144 T C -0.397 174.393 174.700 0.150 0.000 1.061 144 T CA -0.872 61.319 62.100 0.152 0.000 1.000 144 T CB 1.363 70.394 68.868 0.272 0.000 1.103 144 T HN 0.287 nan 8.240 nan 0.000 0.486 145 T N 2.794 117.410 114.554 0.103 0.000 2.749 145 T HA 0.348 4.700 4.350 0.003 0.000 0.295 145 T C -0.044 174.653 174.700 -0.005 0.000 0.936 145 T CA -0.517 61.611 62.100 0.048 0.000 1.060 145 T CB 0.540 69.421 68.868 0.021 0.000 0.904 145 T HN 0.647 nan 8.240 nan 0.000 0.500 146 K N 4.547 124.901 120.400 -0.077 0.000 2.248 146 K HA 0.479 4.801 4.320 0.003 0.000 0.281 146 K C -0.954 175.470 176.600 -0.293 0.000 1.054 146 K CA -0.461 55.607 56.287 -0.364 0.000 0.903 146 K CB 0.386 32.711 32.500 -0.291 0.000 1.077 146 K HN 0.576 nan 8.250 nan 0.000 0.474 147 I N 4.064 124.418 120.570 -0.361 0.000 2.478 147 I HA 0.157 4.329 4.170 0.003 0.000 0.287 147 I C 0.097 176.052 176.117 -0.269 0.000 1.042 147 I CA -0.844 60.318 61.300 -0.231 0.000 1.067 147 I CB 2.160 40.075 38.000 -0.142 0.000 1.233 147 I HN 0.669 nan 8.210 nan 0.000 0.431 148 T N 1.848 116.283 114.554 -0.198 0.000 2.944 148 T HA 0.917 5.269 4.350 0.003 0.000 0.284 148 T C 0.004 174.642 174.700 -0.103 0.000 1.010 148 T CA -0.763 61.239 62.100 -0.164 0.000 1.025 148 T CB 2.256 71.048 68.868 -0.127 0.000 1.079 148 T HN 0.869 nan 8.240 nan 0.000 0.516 149 G N -0.197 108.555 108.800 -0.079 0.000 2.559 149 G HA2 0.543 4.505 3.960 0.003 0.000 0.291 149 G HA3 0.543 4.505 3.960 0.003 0.000 0.291 149 G C -1.373 173.505 174.900 -0.036 0.000 1.424 149 G CA -0.830 44.239 45.100 -0.051 0.000 0.786 149 G HN 0.803 nan 8.290 nan 0.000 0.485 150 T N 0.983 115.523 114.554 -0.024 0.000 2.792 150 T HA 0.569 4.921 4.350 0.003 0.000 0.280 150 T C -0.031 174.662 174.700 -0.010 0.000 0.990 150 T CA -0.136 61.955 62.100 -0.015 0.000 0.960 150 T CB 0.945 69.805 68.868 -0.012 0.000 0.939 150 T HN 0.388 nan 8.240 nan 0.000 0.439 151 I N 6.043 126.610 120.570 -0.005 0.000 2.336 151 I HA 0.328 4.500 4.170 0.003 0.000 0.292 151 I C -1.999 174.119 176.117 0.001 0.000 0.991 151 I CA -2.722 58.578 61.300 -0.001 0.000 1.227 151 I CB 1.827 39.829 38.000 0.003 0.000 1.366 151 I HN 0.312 nan 8.210 nan 0.000 0.466 152 P HA 0.047 nan 4.420 nan 0.000 0.271 152 P C 0.430 177.733 177.300 0.005 0.000 1.218 152 P CA -0.142 62.960 63.100 0.003 0.000 0.780 152 P CB 1.031 32.732 31.700 0.002 0.000 0.901 153 A N 3.280 126.103 122.820 0.005 0.000 1.927 153 A HA -0.257 4.065 4.320 0.003 0.000 0.220 153 A C 2.297 179.886 177.584 0.008 0.000 1.185 153 A CA 2.781 54.822 52.037 0.007 0.000 0.639 153 A CB -1.888 17.116 19.000 0.006 0.000 0.820 153 A HN 0.684 nan 8.150 nan 0.000 0.451 154 S N -0.699 115.006 115.700 0.007 0.000 2.383 154 S HA -0.150 4.321 4.470 0.003 0.000 0.229 154 S C 1.989 176.594 174.600 0.010 0.000 1.030 154 S CA 1.815 60.020 58.200 0.008 0.000 1.002 154 S CB -0.692 62.512 63.200 0.007 0.000 0.829 154 S HN 0.460 nan 8.310 nan 0.000 0.467 155 S N 0.995 116.701 115.700 0.009 0.000 2.414 155 S HA 0.099 4.571 4.470 0.003 0.000 0.227 155 S C 1.916 176.525 174.600 0.014 0.000 1.022 155 S CA 0.877 59.084 58.200 0.011 0.000 0.958 155 S CB -0.377 62.829 63.200 0.010 0.000 0.797 155 S HN 0.434 nan 8.310 nan 0.000 0.493 156 V N 2.193 122.115 119.914 0.013 0.000 2.407 156 V HA -0.164 3.958 4.120 0.003 0.000 0.248 156 V C 2.145 178.249 176.094 0.016 0.000 1.055 156 V CA 1.520 63.829 62.300 0.015 0.000 1.049 156 V CB -0.545 31.286 31.823 0.013 0.000 0.662 156 V HN 0.425 nan 8.190 nan 0.000 0.455 157 K N -0.456 119.953 120.400 0.015 0.000 2.211 157 K HA -0.142 4.180 4.320 0.003 0.000 0.204 157 K C 2.111 178.722 176.600 0.018 0.000 1.047 157 K CA 1.461 57.757 56.287 0.015 0.000 0.935 157 K CB -0.271 32.237 32.500 0.013 0.000 0.728 157 K HN 0.431 nan 8.250 nan 0.000 0.452 158 M N -0.066 119.545 119.600 0.018 0.000 2.213 158 M HA -0.174 4.308 4.480 0.003 0.000 0.263 158 M C 1.827 178.142 176.300 0.024 0.000 1.062 158 M CA 1.159 56.471 55.300 0.020 0.000 1.105 158 M CB -0.051 32.561 32.600 0.020 0.000 1.385 158 M HN 0.091 nan 8.290 nan 0.000 0.417 159 L N -0.727 120.510 121.223 0.024 0.000 2.253 159 L HA 0.112 4.454 4.340 0.003 0.000 0.205 159 L C 0.166 177.052 176.870 0.026 0.000 1.078 159 L CA 1.439 56.295 54.840 0.026 0.000 0.805 159 L CB 0.291 42.366 42.059 0.026 0.000 0.963 159 L HN 0.075 nan 8.230 nan 0.000 0.459 160 D N -1.623 118.790 120.400 0.023 0.000 2.330 160 D HA 0.261 4.903 4.640 0.003 0.000 0.249 160 D C -2.116 174.196 176.300 0.019 0.000 1.306 160 D CA -1.858 52.155 54.000 0.022 0.000 0.956 160 D CB 1.387 42.199 40.800 0.020 0.000 1.261 160 D HN -0.129 nan 8.370 nan 0.000 0.544 161 P HA -0.003 nan 4.420 nan 0.000 0.220 161 P C 1.281 178.591 177.300 0.015 0.000 1.144 161 P CA 0.886 63.996 63.100 0.018 0.000 0.800 161 P CB 0.346 32.057 31.700 0.019 0.000 0.772 162 G N -0.883 107.926 108.800 0.015 0.000 2.985 162 G HA2 0.186 4.148 3.960 0.003 0.000 0.209 162 G HA3 0.186 4.148 3.960 0.003 0.000 0.209 162 G C 0.510 175.417 174.900 0.012 0.000 1.165 162 G CA 0.175 45.283 45.100 0.013 0.000 0.776 162 G HN 0.401 nan 8.290 nan 0.000 0.541 163 A N 0.534 123.362 122.820 0.012 0.000 2.546 163 A HA 0.446 4.768 4.320 0.003 0.000 0.243 163 A C 1.214 178.804 177.584 0.010 0.000 1.063 163 A CA 0.164 52.208 52.037 0.011 0.000 0.757 163 A CB 0.496 19.504 19.000 0.013 0.000 0.991 163 A HN 0.145 nan 8.150 nan 0.000 0.503 164 K N 0.817 121.222 120.400 0.009 0.000 2.373 164 K HA 0.138 4.460 4.320 0.003 0.000 0.200 164 K C 0.311 176.915 176.600 0.006 0.000 1.054 164 K CA 0.907 57.199 56.287 0.007 0.000 1.065 164 K CB 0.346 32.850 32.500 0.007 0.000 0.886 164 K HN 0.865 nan 8.250 nan 0.000 0.546 165 S N -0.849 114.855 115.700 0.007 0.000 2.651 165 S HA 0.723 5.195 4.470 0.003 0.000 0.279 165 S C -0.617 173.986 174.600 0.006 0.000 1.148 165 S CA -0.917 57.286 58.200 0.006 0.000 0.837 165 S CB 1.921 65.124 63.200 0.005 0.000 1.138 165 S HN 0.073 nan 8.310 nan 0.000 0.478 166 A N 1.507 124.329 122.820 0.004 0.000 2.462 166 A HA 0.642 4.964 4.320 0.003 0.000 0.243 166 A C 0.073 177.660 177.584 0.004 0.000 1.076 166 A CA -0.243 51.796 52.037 0.004 0.000 0.773 166 A CB -0.103 18.897 19.000 0.001 0.000 1.010 166 A HN 0.654 nan 8.150 nan 0.000 0.493 167 R N 1.643 122.146 120.500 0.005 0.000 2.740 167 R HA 0.559 4.901 4.340 0.003 0.000 0.282 167 R C -3.067 173.235 176.300 0.004 0.000 0.969 167 R CA -2.512 53.592 56.100 0.007 0.000 0.918 167 R CB 1.147 31.454 30.300 0.011 0.000 1.175 167 R HN 0.460 nan 8.270 nan 0.000 0.464 168 P HA 0.312 nan 4.420 nan 0.000 0.275 168 P C -1.099 176.202 177.300 0.000 0.000 1.227 168 P CA -0.264 62.834 63.100 -0.003 0.000 0.781 168 P CB 1.011 32.711 31.700 -0.000 0.000 0.906 169 A N 2.168 124.979 122.820 -0.016 0.000 2.527 169 A HA 0.867 5.189 4.320 0.003 0.000 0.293 169 A C -0.919 176.622 177.584 -0.073 0.000 1.117 169 A CA -0.422 51.605 52.037 -0.016 0.000 0.723 169 A CB 1.304 20.300 19.000 -0.006 0.000 1.313 169 A HN 0.436 nan 8.150 nan 0.000 0.411 170 T N 0.402 114.896 114.554 -0.101 0.000 2.933 170 T HA 0.638 4.990 4.350 0.003 0.000 0.305 170 T C -0.724 173.790 174.700 -0.310 0.000 1.092 170 T CA -0.269 61.635 62.100 -0.326 0.000 1.008 170 T CB 1.383 69.911 68.868 -0.566 0.000 1.102 170 T HN 1.733 nan 8.240 nan 0.000 0.469 171 V N -0.854 118.814 119.914 -0.409 0.000 2.823 171 V HA 0.793 4.915 4.120 0.003 0.000 0.312 171 V C -1.535 174.384 176.094 -0.292 0.000 1.072 171 V CA -0.956 61.251 62.300 -0.155 0.000 0.937 171 V CB 2.343 34.152 31.823 -0.024 0.000 1.013 171 V HN 0.920 nan 8.190 nan 0.000 0.430 172 W N 3.823 125.158 121.300 0.058 0.000 2.475 172 W HA 0.690 5.352 4.660 0.004 0.000 0.320 172 W C -1.090 175.472 176.519 0.071 0.000 1.022 172 W CA -0.673 56.707 57.345 0.059 0.000 1.240 172 W CB 2.136 31.634 29.460 0.063 0.000 1.328 172 W HN 0.549 nan 8.180 nan 0.000 0.439 173 I N 3.136 123.835 120.570 0.214 0.000 2.389 173 I HA 0.329 4.501 4.170 0.003 0.000 0.288 173 I C 0.686 176.859 176.117 0.093 0.000 0.999 173 I CA -0.702 60.685 61.300 0.146 0.000 1.129 173 I CB 1.417 39.482 38.000 0.109 0.000 1.288 173 I HN 0.322 nan 8.210 nan 0.000 0.444 174 A N 5.419 128.267 122.820 0.047 0.000 2.561 174 A HA 0.069 4.391 4.320 0.003 0.000 0.234 174 A C 0.629 178.144 177.584 -0.116 0.000 1.055 174 A CA 0.329 52.345 52.037 -0.035 0.000 0.756 174 A CB 0.105 19.030 19.000 -0.126 0.000 0.986 174 A HN 0.849 nan 8.150 nan 0.000 0.505 175 Q N 0.242 119.985 119.800 -0.095 0.000 2.220 175 Q HA 0.031 4.373 4.340 0.003 0.000 0.205 175 Q C -0.181 175.723 176.000 -0.160 0.000 0.865 175 Q CA 0.411 56.138 55.803 -0.127 0.000 0.960 175 Q CB 0.322 29.026 28.738 -0.057 0.000 1.097 175 Q HN 0.927 nan 8.270 nan 0.000 0.493 176 D N -1.289 119.000 120.400 -0.186 0.000 2.328 176 D HA 0.095 4.737 4.640 0.003 0.000 0.221 176 D C 1.232 177.407 176.300 -0.208 0.000 1.072 176 D CA 0.647 54.550 54.000 -0.163 0.000 0.850 176 D CB 0.315 41.040 40.800 -0.125 0.000 0.922 176 D HN 0.203 nan 8.370 nan 0.000 0.516 177 G N 0.226 108.846 108.800 -0.301 0.000 2.254 177 G HA2 -0.358 3.604 3.960 0.003 0.000 0.225 177 G HA3 -0.358 3.604 3.960 0.003 0.000 0.225 177 G C 1.276 175.968 174.900 -0.347 0.000 1.003 177 G CA 0.568 45.490 45.100 -0.295 0.000 0.622 177 G HN 0.627 nan 8.290 nan 0.000 0.507 178 S N -0.349 115.082 115.700 -0.448 0.000 2.470 178 S HA 0.129 4.601 4.470 0.003 0.000 0.225 178 S C 1.191 175.521 174.600 -0.450 0.000 1.006 178 S CA 1.306 59.149 58.200 -0.596 0.000 0.934 178 S CB -0.371 62.091 63.200 -1.230 0.000 0.778 178 S HN 1.277 nan 8.310 nan 0.000 0.517 179 H N 0.451 119.321 119.070 -0.333 0.000 2.861 179 H HA -0.167 4.393 4.556 0.006 0.000 0.289 179 H C -0.222 175.008 175.328 -0.164 0.000 1.176 179 H CA 0.904 56.837 56.048 -0.192 0.000 1.146 179 H CB -2.633 27.056 29.762 -0.122 0.000 1.330 179 H HN 0.710 nan 8.280 nan 0.000 0.379 180 H N -0.005 118.946 119.070 -0.199 0.000 2.928 180 H HA 0.079 4.636 4.556 0.002 0.000 0.338 180 H C 0.549 175.863 175.328 -0.024 0.000 1.047 180 H CA -0.389 55.478 56.048 -0.301 0.000 1.435 180 H CB 0.590 29.796 29.762 -0.927 0.000 1.428 180 H HN 0.085 nan 8.280 nan 0.000 0.590 181 L N 5.829 127.204 121.223 0.254 0.000 2.404 181 L HA 0.005 4.347 4.340 0.003 0.000 0.277 181 L C 0.445 177.534 176.870 0.366 0.000 1.184 181 L CA 0.237 55.238 54.840 0.268 0.000 1.013 181 L CB -0.366 41.828 42.059 0.225 0.000 1.318 181 L HN 0.560 nan 8.230 nan 0.000 0.435 182 V N 3.457 123.592 119.914 0.367 0.000 2.343 182 V HA -0.057 4.064 4.120 0.003 0.000 0.247 182 V C 1.292 177.553 176.094 0.278 0.000 1.051 182 V CA 1.463 64.010 62.300 0.411 0.000 1.036 182 V CB -0.639 31.378 31.823 0.324 0.000 0.654 182 V HN 0.793 nan 8.190 nan 0.000 0.451 183 R N -0.929 119.756 120.500 0.308 0.000 2.668 183 R HA 0.650 4.992 4.340 0.003 0.000 0.272 183 R C -1.780 174.806 176.300 0.475 0.000 1.019 183 R CA -0.002 56.265 56.100 0.279 0.000 0.894 183 R CB 2.086 32.383 30.300 -0.004 0.000 1.228 183 R HN 0.199 nan 8.270 nan 0.000 0.460 184 A N 1.550 124.584 122.820 0.357 0.000 2.455 184 A HA 0.664 4.986 4.320 0.003 0.000 0.300 184 A C -1.359 176.396 177.584 0.284 0.000 1.040 184 A CA -0.445 51.784 52.037 0.320 0.000 0.697 184 A CB 1.826 20.937 19.000 0.185 0.000 1.265 184 A HN 0.813 nan 8.150 nan 0.000 0.407 185 S N 1.298 117.170 115.700 0.287 0.000 2.579 185 S HA 0.830 5.302 4.470 0.003 0.000 0.272 185 S C -0.995 173.681 174.600 0.126 0.000 1.141 185 S CA -0.567 57.760 58.200 0.213 0.000 0.843 185 S CB 1.434 64.809 63.200 0.293 0.000 1.122 185 S HN 1.539 nan 8.310 nan 0.000 0.468 186 I N 1.369 121.993 120.570 0.091 0.000 2.619 186 I HA 0.509 4.681 4.170 0.003 0.000 0.292 186 I C -1.919 174.230 176.117 0.053 0.000 1.100 186 I CA -0.480 60.855 61.300 0.058 0.000 1.043 186 I CB 1.999 40.026 38.000 0.044 0.000 1.239 186 I HN 0.885 nan 8.210 nan 0.000 0.420 187 D N 8.047 128.473 120.400 0.042 0.000 2.443 187 D HA 0.399 5.041 4.640 0.003 0.000 0.221 187 D C -0.797 175.519 176.300 0.026 0.000 1.097 187 D CA -0.108 53.914 54.000 0.036 0.000 0.865 187 D CB 0.680 41.501 40.800 0.035 0.000 1.034 187 D HN 0.385 nan 8.370 nan 0.000 0.511 188 L N 2.380 123.618 121.223 0.025 0.000 2.454 188 L HA 0.475 4.817 4.340 0.003 0.000 0.256 188 L C 2.108 178.988 176.870 0.017 0.000 1.136 188 L CA -0.695 54.157 54.840 0.020 0.000 0.804 188 L CB 0.767 42.838 42.059 0.019 0.000 1.181 188 L HN 0.507 nan 8.230 nan 0.000 0.469 189 G N -0.184 108.625 108.800 0.014 0.000 2.459 189 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 189 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 189 G C 1.538 176.445 174.900 0.011 0.000 1.183 189 G CA 1.109 46.216 45.100 0.012 0.000 0.776 189 G HN 0.711 nan 8.290 nan 0.000 0.552 190 S N -0.635 115.071 115.700 0.011 0.000 2.470 190 S HA 0.472 4.944 4.470 0.003 0.000 0.225 190 S C 1.043 175.649 174.600 0.010 0.000 1.006 190 S CA 0.731 58.936 58.200 0.009 0.000 0.934 190 S CB 0.255 63.459 63.200 0.008 0.000 0.778 190 S HN 0.937 nan 8.310 nan 0.000 0.517 191 G N 0.295 109.103 108.800 0.013 0.000 2.490 191 G HA2 0.530 4.492 3.960 0.003 0.000 0.308 191 G HA3 0.530 4.492 3.960 0.003 0.000 0.308 191 G C -1.480 173.432 174.900 0.020 0.000 1.286 191 G CA -0.174 44.935 45.100 0.015 0.000 0.825 191 G HN 0.860 nan 8.290 nan 0.000 0.479 192 S N -1.361 114.353 115.700 0.022 0.000 2.588 192 S HA 0.820 5.292 4.470 0.003 0.000 0.275 192 S C -1.136 173.481 174.600 0.029 0.000 1.130 192 S CA -0.765 57.454 58.200 0.032 0.000 0.855 192 S CB 1.916 65.141 63.200 0.041 0.000 1.116 192 S HN 0.772 nan 8.310 nan 0.000 0.472 193 I N 1.363 121.955 120.570 0.037 0.000 2.498 193 I HA 0.508 4.680 4.170 0.003 0.000 0.290 193 I C -0.524 175.623 176.117 0.050 0.000 1.032 193 I CA -0.444 60.876 61.300 0.032 0.000 1.073 193 I CB 2.121 40.138 38.000 0.029 0.000 1.251 193 I HN 0.721 nan 8.210 nan 0.000 0.426 194 Q N 6.644 126.465 119.800 0.035 0.000 2.337 194 Q HA 0.642 4.984 4.340 0.003 0.000 0.270 194 Q C -2.043 173.970 176.000 0.022 0.000 1.043 194 Q CA -0.770 55.060 55.803 0.046 0.000 0.794 194 Q CB 3.018 31.767 28.738 0.017 0.000 1.281 194 Q HN 0.701 nan 8.270 nan 0.000 0.446 195 L N 3.168 124.418 121.223 0.045 0.000 2.376 195 L HA 0.583 4.925 4.340 0.003 0.000 0.275 195 L C -1.380 175.511 176.870 0.035 0.000 0.987 195 L CA -0.131 54.724 54.840 0.024 0.000 0.828 195 L CB 2.221 44.302 42.059 0.037 0.000 1.249 195 L HN 0.631 nan 8.230 nan 0.000 0.409 196 T N 3.728 118.279 114.554 -0.005 0.000 2.792 196 T HA 0.420 4.772 4.350 0.003 0.000 0.280 196 T C -0.601 174.083 174.700 -0.027 0.000 0.990 196 T CA -0.453 61.645 62.100 -0.003 0.000 0.960 196 T CB 1.511 70.352 68.868 -0.045 0.000 0.939 196 T HN 0.564 nan 8.240 nan 0.000 0.439 197 Q N 1.711 121.516 119.800 0.007 0.000 2.214 197 Q HA 0.746 5.088 4.340 0.003 0.000 0.251 197 Q C -0.086 175.595 176.000 -0.530 0.000 0.936 197 Q CA -0.741 54.969 55.803 -0.155 0.000 0.894 197 Q CB 1.589 30.376 28.738 0.080 0.000 1.252 197 Q HN 0.852 nan 8.270 nan 0.000 0.448 198 S N -0.442 114.663 115.700 -0.992 0.000 2.661 198 S HA 0.395 4.867 4.470 0.003 0.000 0.268 198 S C -1.011 172.863 174.600 -1.210 0.000 1.162 198 S CA -1.160 56.188 58.200 -1.420 0.000 0.817 198 S CB 1.107 63.952 63.200 -0.593 0.000 1.141 198 S HN 0.684 nan 8.310 nan 0.000 0.477 199 K N -0.142 119.788 120.400 -0.783 0.000 3.069 199 K HA -0.117 4.205 4.320 0.003 0.000 0.267 199 K C -0.803 175.667 176.600 -0.217 0.000 1.082 199 K CA 0.930 57.020 56.287 -0.328 0.000 0.782 199 K CB -1.597 30.765 32.500 -0.230 0.000 1.230 199 K HN 0.623 nan 8.250 nan 0.000 0.488 200 W N 1.642 122.880 121.300 -0.104 0.000 2.443 200 W HA -0.030 4.630 4.660 0.001 0.000 0.335 200 W C 1.010 177.516 176.519 -0.021 0.000 1.382 200 W CA 0.049 57.328 57.345 -0.110 0.000 1.305 200 W CB -0.235 29.043 29.460 -0.304 0.000 1.283 200 W HN 0.314 nan 8.180 nan 0.000 0.567 201 N N 0.644 119.451 118.700 0.178 0.000 2.753 201 N HA -0.225 4.517 4.740 0.003 0.000 0.251 201 N C -0.384 175.178 175.510 0.088 0.000 1.097 201 N CA 1.290 54.418 53.050 0.129 0.000 0.786 201 N CB -1.204 37.374 38.487 0.152 0.000 1.137 201 N HN 0.573 nan 8.380 nan 0.000 0.566 202 E N 1.151 121.387 120.200 0.061 0.000 2.283 202 E HA 0.261 4.613 4.350 0.003 0.000 0.278 202 E C -2.039 174.575 176.600 0.023 0.000 1.027 202 E CA -1.558 54.862 56.400 0.034 0.000 0.843 202 E CB 0.750 30.456 29.700 0.009 0.000 1.062 202 E HN 0.107 nan 8.360 nan 0.000 0.401 203 P HA -0.016 nan 4.420 nan 0.000 0.269 203 P C -0.632 176.677 177.300 0.016 0.000 1.209 203 P CA -0.115 62.997 63.100 0.020 0.000 0.776 203 P CB 0.675 32.386 31.700 0.017 0.000 0.876 204 V N -1.114 118.810 119.914 0.017 0.000 2.962 204 V HA 0.667 4.789 4.120 0.003 0.000 0.313 204 V C -0.694 175.409 176.094 0.015 0.000 1.099 204 V CA -1.068 61.243 62.300 0.019 0.000 0.971 204 V CB 2.102 33.938 31.823 0.023 0.000 1.028 204 V HN 0.482 nan 8.190 nan 0.000 0.430 205 N N 1.970 120.680 118.700 0.016 0.000 2.518 205 N HA 0.544 5.286 4.740 0.003 0.000 0.254 205 N C -0.055 175.460 175.510 0.009 0.000 0.979 205 N CA -0.065 52.991 53.050 0.010 0.000 0.930 205 N CB 1.704 40.197 38.487 0.010 0.000 1.152 205 N HN 0.939 nan 8.380 nan 0.000 0.505 206 V N -0.814 119.100 119.914 -0.001 0.000 3.477 206 V HA 0.499 4.621 4.120 0.003 0.000 0.297 206 V C -0.500 175.572 176.094 -0.037 0.000 1.433 206 V CA -0.126 62.168 62.300 -0.010 0.000 1.052 206 V CB -0.915 30.904 31.823 -0.007 0.000 0.895 206 V HN 0.607 nan 8.190 nan 0.000 0.438 207 D N 0.000 120.379 120.400 -0.034 0.000 6.856 207 D HA 0.000 4.642 4.640 0.003 0.000 0.175 207 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 207 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683