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 2ged_1_A DATA FIRST_RESID 36 DATA SEQUENCE SYQPSIIIAG PQNSGKTSLL TLLTTDSVRX XXXXXXXXXX XDYDGSGVTL DATA SEQUENCE VDFPGHVKLR YKLSDYLKTR AKFVKGLIFM VDSTVDPKKL TTTAEFLVDI DATA SEQUENCE LSITESSCEN GIDILIACNK SELFTARPPS KIKDALESEI QKVIERRXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXDGFKFA NLEASVVAFE GSINKRKISQ DATA SEQUENCE WREWIDEKL 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 173.999 174.600 -1.001 0.000 1.055 36 S CA 0.000 57.846 58.200 -0.591 0.000 1.107 36 S CB 0.000 62.880 63.200 -0.534 0.000 0.593 37 Y N 1.824 121.558 120.300 -0.944 0.000 2.544 37 Y HA 0.687 5.237 4.550 0.001 0.000 0.342 37 Y C -0.642 174.745 175.900 -0.854 0.000 1.062 37 Y CA -1.034 56.516 58.100 -0.916 0.000 1.023 37 Y CB 0.953 38.831 38.460 -0.969 0.000 1.308 37 Y HN -0.101 nan 8.280 nan 0.000 0.457 38 Q N 2.524 122.225 119.800 -0.165 0.000 2.259 38 Q HA 0.411 4.751 4.340 0.000 0.000 0.246 38 Q C -2.439 173.629 176.000 0.113 0.000 0.920 38 Q CA -2.555 53.243 55.803 -0.007 0.000 0.895 38 Q CB 0.503 29.251 28.738 0.017 0.000 1.220 38 Q HN 0.295 nan 8.270 nan 0.000 0.439 39 P HA 0.001 nan 4.420 nan 0.000 0.265 39 P C -0.830 176.542 177.300 0.119 0.000 1.187 39 P CA 0.272 63.478 63.100 0.178 0.000 0.766 39 P CB 0.575 32.345 31.700 0.118 0.000 0.820 40 S N 1.605 117.375 115.700 0.117 0.000 2.599 40 S HA 0.837 5.307 4.470 0.000 0.000 0.287 40 S C -0.337 174.330 174.600 0.112 0.000 1.105 40 S CA -0.891 57.384 58.200 0.124 0.000 0.899 40 S CB 1.084 64.394 63.200 0.183 0.000 1.100 40 S HN 0.404 nan 8.310 nan 0.000 0.482 41 I N -1.488 119.150 120.570 0.114 0.000 2.910 41 I HA 0.740 4.910 4.170 0.000 0.000 0.310 41 I C -1.192 174.975 176.117 0.083 0.000 1.043 41 I CA -1.599 59.772 61.300 0.118 0.000 1.053 41 I CB 1.300 39.403 38.000 0.171 0.000 1.242 41 I HN 0.624 nan 8.210 nan 0.000 0.452 42 I N 3.495 124.083 120.570 0.029 0.000 2.404 42 I HA 0.417 4.588 4.170 0.000 0.000 0.293 42 I C -0.490 175.561 176.117 -0.109 0.000 0.992 42 I CA -0.475 60.780 61.300 -0.076 0.000 1.149 42 I CB 1.752 39.661 38.000 -0.152 0.000 1.315 42 I HN 0.409 nan 8.210 nan 0.000 0.446 43 I N 5.694 126.202 120.570 -0.104 0.000 2.321 43 I HA 0.554 4.724 4.170 0.000 0.000 0.291 43 I C 0.086 176.142 176.117 -0.102 0.000 0.998 43 I CA -0.348 60.883 61.300 -0.114 0.000 1.227 43 I CB 1.315 39.274 38.000 -0.068 0.000 1.368 43 I HN 0.602 nan 8.210 nan 0.000 0.466 44 A N 5.084 127.836 122.820 -0.113 0.000 2.330 44 A HA 0.946 5.266 4.320 0.000 0.000 0.313 44 A C -0.138 177.579 177.584 0.221 0.000 1.124 44 A CA -0.461 51.615 52.037 0.065 0.000 0.774 44 A CB 1.487 20.422 19.000 -0.107 0.000 1.198 44 A HN 0.900 nan 8.150 nan 0.000 0.465 45 G N 2.257 111.137 108.800 0.133 0.000 2.377 45 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 45 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 45 G C -3.423 171.252 174.900 -0.376 0.000 1.547 45 G CA -0.585 44.429 45.100 -0.143 0.000 0.833 45 G HN 0.577 nan 8.290 nan 0.000 0.583 46 P HA 0.202 nan 4.420 nan 0.000 0.277 46 P C -0.159 177.031 177.300 -0.184 0.000 1.276 46 P CA -0.376 62.506 63.100 -0.363 0.000 0.788 46 P CB 0.663 32.160 31.700 -0.338 0.000 1.114 47 Q N 0.248 119.968 119.800 -0.134 0.000 2.349 47 Q HA -0.063 4.277 4.340 0.000 0.000 0.287 47 Q C 0.074 176.033 176.000 -0.069 0.000 1.044 47 Q CA 0.603 56.358 55.803 -0.080 0.000 0.918 47 Q CB -0.683 28.018 28.738 -0.060 0.000 1.242 47 Q HN 0.421 nan 8.270 nan 0.000 0.405 48 N N 0.961 119.633 118.700 -0.046 0.000 2.741 48 N HA -0.248 4.492 4.740 0.000 0.000 0.251 48 N C -0.014 175.477 175.510 -0.032 0.000 1.112 48 N CA 0.558 53.590 53.050 -0.031 0.000 0.750 48 N CB -1.237 37.234 38.487 -0.027 0.000 1.119 48 N HN 0.690 nan 8.380 nan 0.000 0.561 49 S N -1.191 114.483 115.700 -0.045 0.000 2.558 49 S HA 0.363 4.833 4.470 0.000 0.000 0.217 49 S C 1.553 176.146 174.600 -0.012 0.000 0.975 49 S CA 0.658 58.833 58.200 -0.040 0.000 0.912 49 S CB 0.910 64.066 63.200 -0.074 0.000 0.776 49 S HN 0.905 nan 8.310 nan 0.000 0.526 50 G N 1.489 110.289 108.800 0.000 0.000 2.148 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 50 G C 0.688 175.603 174.900 0.026 0.000 0.993 50 G CA 0.225 45.343 45.100 0.029 0.000 0.661 50 G HN 0.496 nan 8.290 nan 0.000 0.518 51 K N -0.265 120.135 120.400 0.000 0.000 2.057 51 K HA -0.021 4.299 4.320 0.000 0.000 0.206 51 K C 2.521 179.130 176.600 0.015 0.000 1.050 51 K CA 1.690 57.975 56.287 -0.003 0.000 0.935 51 K CB -0.299 32.190 32.500 -0.019 0.000 0.715 51 K HN 0.307 nan 8.250 nan 0.000 0.439 52 T N 1.064 115.626 114.554 0.014 0.000 2.708 52 T HA -0.115 4.235 4.350 0.000 0.000 0.266 52 T C 2.160 176.879 174.700 0.032 0.000 1.037 52 T CA 1.486 63.598 62.100 0.019 0.000 1.146 52 T CB -0.220 68.656 68.868 0.013 0.000 0.865 52 T HN 0.131 nan 8.240 nan 0.000 0.435 53 S N 1.195 116.917 115.700 0.038 0.000 2.374 53 S HA -0.093 4.377 4.470 0.000 0.000 0.227 53 S C 1.930 176.573 174.600 0.072 0.000 1.037 53 S CA 0.890 59.121 58.200 0.051 0.000 1.024 53 S CB -0.511 62.723 63.200 0.056 0.000 0.861 53 S HN 0.277 nan 8.310 nan 0.000 0.456 54 L N 1.674 122.950 121.223 0.087 0.000 2.046 54 L HA 0.007 4.347 4.340 0.000 0.000 0.208 54 L C 1.930 178.854 176.870 0.091 0.000 1.077 54 L CA 1.602 56.513 54.840 0.119 0.000 0.747 54 L CB -0.694 41.436 42.059 0.119 0.000 0.896 54 L HN 0.287 nan 8.230 nan 0.000 0.432 55 L N -1.213 120.047 121.223 0.062 0.000 2.046 55 L HA -0.216 4.124 4.340 0.000 0.000 0.208 55 L C 2.346 179.247 176.870 0.052 0.000 1.077 55 L CA 1.739 56.611 54.840 0.054 0.000 0.747 55 L CB -1.022 41.060 42.059 0.038 0.000 0.896 55 L HN 0.268 nan 8.230 nan 0.000 0.432 56 T N -0.051 114.531 114.554 0.047 0.000 2.708 56 T HA -0.164 4.186 4.350 0.000 0.000 0.266 56 T C 1.862 176.589 174.700 0.045 0.000 1.037 56 T CA 1.112 63.236 62.100 0.040 0.000 1.146 56 T CB -0.152 68.737 68.868 0.035 0.000 0.865 56 T HN 0.018 nan 8.240 nan 0.000 0.435 57 L N 0.806 122.063 121.223 0.056 0.000 2.017 57 L HA 0.051 4.391 4.340 0.000 0.000 0.208 57 L C 2.335 179.242 176.870 0.061 0.000 1.073 57 L CA 1.452 56.326 54.840 0.057 0.000 0.745 57 L CB -1.160 40.942 42.059 0.072 0.000 0.894 57 L HN 0.297 nan 8.230 nan 0.000 0.432 58 L N -1.563 119.706 121.223 0.076 0.000 2.131 58 L HA -0.193 4.147 4.340 0.000 0.000 0.210 58 L C 2.120 179.025 176.870 0.059 0.000 1.092 58 L CA 1.352 56.239 54.840 0.078 0.000 0.759 58 L CB -0.703 41.411 42.059 0.092 0.000 0.903 58 L HN 0.304 nan 8.230 nan 0.000 0.435 59 T N -2.674 111.909 114.554 0.050 0.000 3.010 59 T HA -0.056 4.294 4.350 0.000 0.000 0.252 59 T C 1.896 176.615 174.700 0.033 0.000 1.047 59 T CA 1.155 63.279 62.100 0.040 0.000 1.140 59 T CB 0.193 69.083 68.868 0.036 0.000 0.885 59 T HN 0.171 nan 8.240 nan 0.000 0.464 60 T N 1.162 115.735 114.554 0.031 0.000 2.901 60 T HA 0.014 4.364 4.350 0.000 0.000 0.252 60 T C 1.147 175.861 174.700 0.023 0.000 1.035 60 T CA 0.799 62.914 62.100 0.025 0.000 1.142 60 T CB -0.168 68.714 68.868 0.024 0.000 0.869 60 T HN 0.182 nan 8.240 nan 0.000 0.442 61 D N 1.653 122.069 120.400 0.027 0.000 2.587 61 D HA 0.212 4.852 4.640 0.000 0.000 0.233 61 D C -0.482 175.832 176.300 0.022 0.000 1.213 61 D CA -0.170 53.843 54.000 0.022 0.000 0.827 61 D CB 0.104 40.916 40.800 0.021 0.000 1.006 61 D HN 0.208 nan 8.370 nan 0.000 0.490 62 S N -1.494 114.221 115.700 0.025 0.000 2.621 62 S HA 0.277 4.747 4.470 0.000 0.000 0.302 62 S C 1.381 175.992 174.600 0.019 0.000 1.093 62 S CA -0.860 57.355 58.200 0.025 0.000 1.017 62 S CB 2.070 65.290 63.200 0.033 0.000 1.077 62 S HN -0.064 nan 8.310 nan 0.000 0.517 63 V N 0.805 120.729 119.914 0.016 0.000 2.667 63 V HA -0.034 4.086 4.120 0.000 0.000 0.252 63 V C 1.106 177.208 176.094 0.013 0.000 1.065 63 V CA 1.397 63.704 62.300 0.012 0.000 1.083 63 V CB -0.796 31.033 31.823 0.009 0.000 0.692 63 V HN 0.640 nan 8.190 nan 0.000 0.468 78 Y N 2.188 122.491 120.300 0.006 0.000 2.810 78 Y HA 0.388 4.938 4.550 -0.000 0.000 0.332 78 Y C -0.327 175.612 175.900 0.063 0.000 1.243 78 Y CA 0.998 59.140 58.100 0.069 0.000 1.537 78 Y CB 0.852 39.409 38.460 0.161 0.000 1.265 78 Y HN 0.316 nan 8.280 nan 0.000 0.572 79 D N 4.269 124.226 120.400 -0.739 0.000 2.593 79 D HA 0.260 4.900 4.640 0.000 0.000 0.251 79 D C 0.310 176.151 176.300 -0.765 0.000 1.140 79 D CA -0.253 53.454 54.000 -0.488 0.000 0.855 79 D CB 1.490 42.200 40.800 -0.151 0.000 1.267 79 D HN 0.845 nan 8.370 nan 0.000 0.532 80 G N 2.055 110.600 108.800 -0.424 0.000 3.233 80 G HA2 -0.004 3.956 3.960 0.000 0.000 0.227 80 G HA3 -0.004 3.956 3.960 0.000 0.000 0.227 80 G C 0.649 175.517 174.900 -0.055 0.000 1.175 80 G CA -0.184 44.804 45.100 -0.187 0.000 0.781 80 G HN 0.406 nan 8.290 nan 0.000 0.542 81 S N 0.214 115.883 115.700 -0.052 0.000 2.515 81 S HA 0.404 4.874 4.470 0.000 0.000 0.285 81 S C 1.681 176.330 174.600 0.082 0.000 1.265 81 S CA 0.825 59.041 58.200 0.026 0.000 1.079 81 S CB 0.028 63.250 63.200 0.036 0.000 0.877 81 S HN 1.364 nan 8.310 nan 0.000 0.493 82 G N 3.238 112.088 108.800 0.083 0.000 2.189 82 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 82 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 82 G C 0.154 175.127 174.900 0.122 0.000 0.975 82 G CA 0.249 45.415 45.100 0.111 0.000 0.644 82 G HN 0.970 nan 8.290 nan 0.000 0.537 83 V N 1.753 121.718 119.914 0.085 0.000 2.455 83 V HA 0.464 4.585 4.120 0.000 0.000 0.273 83 V C 1.647 177.784 176.094 0.071 0.000 1.045 83 V CA 0.984 63.326 62.300 0.069 0.000 0.976 83 V CB 1.191 33.037 31.823 0.039 0.000 0.993 83 V HN 0.673 nan 8.190 nan 0.000 0.475 84 T N 2.357 116.953 114.554 0.069 0.000 3.022 84 T HA 0.400 4.750 4.350 0.000 0.000 0.250 84 T C 0.123 174.850 174.700 0.045 0.000 1.060 84 T CA 0.137 62.270 62.100 0.054 0.000 1.013 84 T CB 0.042 68.941 68.868 0.051 0.000 0.982 84 T HN 0.304 nan 8.240 nan 0.000 0.508 85 L N 1.254 122.507 121.223 0.049 0.000 2.562 85 L HA 0.755 5.095 4.340 0.000 0.000 0.266 85 L C -1.599 175.295 176.870 0.039 0.000 0.949 85 L CA -1.022 53.841 54.840 0.038 0.000 0.879 85 L CB 2.678 44.761 42.059 0.041 0.000 1.278 85 L HN 0.008 nan 8.230 nan 0.000 0.404 86 V N 2.439 122.367 119.914 0.024 0.000 2.851 86 V HA 0.521 4.641 4.120 0.000 0.000 0.307 86 V C -1.532 174.556 176.094 -0.008 0.000 1.129 86 V CA -0.379 61.930 62.300 0.016 0.000 0.932 86 V CB 2.539 34.376 31.823 0.023 0.000 1.024 86 V HN 0.847 nan 8.190 nan 0.000 0.426 87 D N 4.562 124.966 120.400 0.006 0.000 2.388 87 D HA 0.439 5.079 4.640 0.000 0.000 0.254 87 D C -0.999 175.322 176.300 0.035 0.000 1.111 87 D CA -0.291 53.724 54.000 0.025 0.000 0.993 87 D CB 1.821 42.640 40.800 0.032 0.000 1.118 87 D HN 0.450 nan 8.370 nan 0.000 0.502 88 F N 0.301 120.201 119.950 -0.084 0.000 2.569 88 F HA 0.383 4.910 4.527 -0.000 0.000 0.312 88 F C -1.756 174.033 175.800 -0.019 0.000 1.109 88 F CA -1.658 56.292 58.000 -0.083 0.000 0.919 88 F CB 2.001 40.922 39.000 -0.132 0.000 1.211 88 F HN 0.196 nan 8.300 nan 0.000 0.446 89 P HA 0.178 nan 4.420 nan 0.000 0.245 89 P C 1.113 178.208 177.300 -0.342 0.000 1.212 89 P CA 0.678 63.019 63.100 -1.264 0.000 0.774 89 P CB 0.124 31.238 31.700 -0.975 0.000 0.999 90 G N -0.096 108.634 108.800 -0.118 0.000 2.464 90 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 90 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 90 G C 0.184 175.185 174.900 0.168 0.000 1.138 90 G CA 0.264 45.367 45.100 0.005 0.000 0.793 90 G HN 0.323 nan 8.290 nan 0.000 0.539 91 H N -1.884 117.140 119.070 -0.076 0.000 2.862 91 H HA -0.130 4.426 4.556 0.000 0.000 0.290 91 H C 0.125 175.478 175.328 0.040 0.000 1.211 91 H CA 0.210 56.233 56.048 -0.042 0.000 1.140 91 H CB -2.324 27.408 29.762 -0.050 0.000 1.341 91 H HN 0.226 nan 8.280 nan 0.000 0.392 92 V N 1.162 121.145 119.914 0.115 0.000 2.439 92 V HA 0.023 4.143 4.120 0.000 0.000 0.271 92 V C 1.038 177.176 176.094 0.073 0.000 1.040 92 V CA -0.049 62.306 62.300 0.091 0.000 1.002 92 V CB 0.776 32.638 31.823 0.064 0.000 1.000 92 V HN 0.253 nan 8.190 nan 0.000 0.477 93 K N 6.179 126.611 120.400 0.053 0.000 2.339 93 K HA 0.466 4.786 4.320 0.000 0.000 0.286 93 K C -0.596 176.040 176.600 0.060 0.000 1.050 93 K CA -0.123 56.162 56.287 -0.003 0.000 0.956 93 K CB 0.649 32.987 32.500 -0.270 0.000 0.990 93 K HN 0.524 nan 8.250 nan 0.000 0.475 94 L N 3.061 124.325 121.223 0.069 0.000 2.344 94 L HA 0.407 4.747 4.340 0.000 0.000 0.272 94 L C 0.612 177.550 176.870 0.114 0.000 1.035 94 L CA -0.929 53.962 54.840 0.086 0.000 0.807 94 L CB 1.144 43.239 42.059 0.061 0.000 1.237 94 L HN 0.686 nan 8.230 nan 0.000 0.442 95 R N -0.065 120.504 120.500 0.114 0.000 3.502 95 R HA -0.258 4.082 4.340 0.000 0.000 0.266 95 R C -0.732 175.681 176.300 0.188 0.000 1.077 95 R CA 0.384 56.554 56.100 0.117 0.000 0.718 95 R CB -1.967 28.385 30.300 0.087 0.000 1.120 95 R HN 0.414 nan 8.270 nan 0.000 0.457 96 Y N 2.424 122.749 120.300 0.043 0.000 2.587 96 Y HA 0.134 4.683 4.550 -0.000 0.000 0.344 96 Y C 0.502 176.424 175.900 0.036 0.000 1.061 96 Y CA -0.854 57.276 58.100 0.051 0.000 1.370 96 Y CB 0.342 38.842 38.460 0.066 0.000 1.163 96 Y HN -0.041 nan 8.280 nan 0.000 0.527 97 K N 6.107 126.512 120.400 0.008 0.000 2.412 97 K HA 0.014 4.335 4.320 0.000 0.000 0.281 97 K C 1.094 177.541 176.600 -0.256 0.000 1.027 97 K CA -0.198 56.035 56.287 -0.091 0.000 0.989 97 K CB 0.777 33.270 32.500 -0.013 0.000 0.935 97 K HN 0.684 nan 8.250 nan 0.000 0.475 98 L N 3.525 124.639 121.223 -0.181 0.000 2.051 98 L HA -0.310 4.030 4.340 0.000 0.000 0.214 98 L C 1.998 178.807 176.870 -0.102 0.000 1.076 98 L CA 2.341 57.080 54.840 -0.168 0.000 0.758 98 L CB -0.796 41.188 42.059 -0.126 0.000 0.890 98 L HN 0.869 nan 8.230 nan 0.000 0.433 99 S N -1.836 113.818 115.700 -0.076 0.000 2.399 99 S HA -0.179 4.291 4.470 0.000 0.000 0.231 99 S C 1.702 176.278 174.600 -0.041 0.000 1.022 99 S CA 1.208 59.383 58.200 -0.042 0.000 0.983 99 S CB -0.726 62.459 63.200 -0.024 0.000 0.803 99 S HN 0.573 nan 8.310 nan 0.000 0.480 100 D N 0.206 120.565 120.400 -0.069 0.000 2.137 100 D HA -0.012 4.628 4.640 0.000 0.000 0.202 100 D C 1.658 177.919 176.300 -0.065 0.000 0.970 100 D CA 1.029 55.014 54.000 -0.025 0.000 0.837 100 D CB -0.538 40.323 40.800 0.101 0.000 0.981 100 D HN 0.557 nan 8.370 nan 0.000 0.475 101 Y N 1.844 121.872 120.300 -0.454 0.000 2.151 101 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 101 Y C 2.191 177.974 175.900 -0.194 0.000 1.166 101 Y CA 1.440 59.309 58.100 -0.385 0.000 1.163 101 Y CB -0.292 37.850 38.460 -0.529 0.000 0.974 101 Y HN -0.105 nan 8.280 nan 0.000 0.511 102 L N -0.376 120.846 121.223 -0.001 0.000 2.072 102 L HA -0.201 4.140 4.340 0.000 0.000 0.205 102 L C 2.723 179.538 176.870 -0.091 0.000 1.079 102 L CA 1.656 56.469 54.840 -0.045 0.000 0.752 102 L CB -0.785 41.280 42.059 0.011 0.000 0.906 102 L HN 0.036 nan 8.230 nan 0.000 0.436 103 K N 0.194 120.559 120.400 -0.058 0.000 2.057 103 K HA -0.177 4.143 4.320 0.000 0.000 0.207 103 K C 2.234 178.807 176.600 -0.045 0.000 1.049 103 K CA 1.950 58.215 56.287 -0.037 0.000 0.931 103 K CB -0.973 31.522 32.500 -0.008 0.000 0.714 103 K HN 0.699 nan 8.250 nan 0.000 0.440 104 T N -1.618 112.891 114.554 -0.075 0.000 2.812 104 T HA -0.004 4.346 4.350 0.000 0.000 0.264 104 T C 2.185 176.793 174.700 -0.154 0.000 1.042 104 T CA 1.217 63.281 62.100 -0.061 0.000 1.140 104 T CB -0.356 68.500 68.868 -0.021 0.000 0.870 104 T HN 0.464 nan 8.240 nan 0.000 0.445 105 R N 1.003 121.263 120.500 -0.400 0.000 2.246 105 R HA 0.527 4.867 4.340 0.000 0.000 0.199 105 R C 2.105 178.358 176.300 -0.078 0.000 0.984 105 R CA 0.441 56.257 56.100 -0.474 0.000 1.015 105 R CB -0.528 29.274 30.300 -0.831 0.000 0.930 105 R HN 0.522 nan 8.270 nan 0.000 0.475 106 A N 1.758 124.519 122.820 -0.098 0.000 5.213 106 A HA -0.429 3.891 4.320 0.000 0.000 0.347 106 A C 1.281 178.804 177.584 -0.101 0.000 1.682 106 A CA 2.206 54.204 52.037 -0.065 0.000 0.701 106 A CB -1.153 17.831 19.000 -0.027 0.000 1.474 106 A HN 0.393 nan 8.150 nan 0.000 0.405 107 K N -0.624 119.660 120.400 -0.193 0.000 2.486 107 K HA 0.192 4.512 4.320 0.000 0.000 0.194 107 K C 1.266 177.636 176.600 -0.382 0.000 1.033 107 K CA 1.064 57.169 56.287 -0.303 0.000 1.004 107 K CB -0.189 32.083 32.500 -0.379 0.000 0.798 107 K HN 0.527 nan 8.250 nan 0.000 0.495 108 F N 0.586 120.500 119.950 -0.060 0.000 2.558 108 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 108 F C 0.807 176.564 175.800 -0.072 0.000 1.119 108 F CA 0.152 58.120 58.000 -0.053 0.000 1.451 108 F CB -0.022 38.960 39.000 -0.030 0.000 1.091 108 F HN -0.311 nan 8.300 nan 0.000 0.563 109 V N 1.305 121.236 119.914 0.028 0.000 2.408 109 V HA 0.112 4.233 4.120 0.000 0.000 0.267 109 V C 0.800 176.901 176.094 0.012 0.000 1.047 109 V CA -0.262 62.058 62.300 0.033 0.000 0.937 109 V CB 1.189 33.033 31.823 0.035 0.000 0.999 109 V HN 0.001 nan 8.190 nan 0.000 0.472 110 K N 2.826 123.236 120.400 0.017 0.000 2.370 110 K HA 0.422 4.742 4.320 0.000 0.000 0.194 110 K C 0.616 177.188 176.600 -0.046 0.000 1.070 110 K CA 0.640 56.903 56.287 -0.039 0.000 0.998 110 K CB 0.987 33.445 32.500 -0.069 0.000 0.911 110 K HN 0.878 nan 8.250 nan 0.000 0.533 111 G N -0.397 108.425 108.800 0.038 0.000 2.506 111 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 111 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 111 G C -2.114 172.914 174.900 0.212 0.000 1.425 111 G CA -0.716 44.489 45.100 0.174 0.000 0.788 111 G HN 0.012 nan 8.290 nan 0.000 0.490 112 L N 0.202 121.550 121.223 0.208 0.000 2.436 112 L HA 0.759 5.099 4.340 0.000 0.000 0.268 112 L C -0.990 175.722 176.870 -0.263 0.000 0.974 112 L CA -0.971 53.823 54.840 -0.077 0.000 0.826 112 L CB 1.740 43.649 42.059 -0.250 0.000 1.291 112 L HN 0.498 nan 8.230 nan 0.000 0.406 113 I N 4.165 124.518 120.570 -0.362 0.000 2.336 113 I HA 0.311 4.482 4.170 0.000 0.000 0.292 113 I C -1.019 174.800 176.117 -0.496 0.000 0.991 113 I CA -0.342 60.671 61.300 -0.479 0.000 1.227 113 I CB 1.269 39.024 38.000 -0.409 0.000 1.366 113 I HN 0.415 nan 8.210 nan 0.000 0.466 114 F N 6.072 125.881 119.950 -0.235 0.000 2.385 114 F HA 0.391 4.917 4.527 -0.001 0.000 0.360 114 F C 0.296 175.973 175.800 -0.206 0.000 1.122 114 F CA -0.687 57.238 58.000 -0.126 0.000 1.090 114 F CB 1.065 40.014 39.000 -0.084 0.000 1.150 114 F HN 0.237 nan 8.300 nan 0.000 0.472 115 M N 5.733 125.342 119.600 0.015 0.000 2.143 115 M HA 0.368 4.849 4.480 0.000 0.000 0.348 115 M C -0.213 176.079 176.300 -0.013 0.000 1.375 115 M CA -0.306 54.938 55.300 -0.094 0.000 1.124 115 M CB 0.444 32.988 32.600 -0.093 0.000 1.669 115 M HN 0.433 nan 8.290 nan 0.000 0.469 116 V N 0.298 120.194 119.914 -0.029 0.000 3.141 116 V HA 0.711 4.831 4.120 0.000 0.000 0.312 116 V C -0.960 175.140 176.094 0.011 0.000 1.157 116 V CA -0.947 61.350 62.300 -0.006 0.000 1.041 116 V CB 2.586 34.403 31.823 -0.010 0.000 1.071 116 V HN 0.689 nan 8.190 nan 0.000 0.441 117 D N 0.625 121.029 120.400 0.008 0.000 2.256 117 D HA 0.429 5.069 4.640 0.000 0.000 0.240 117 D C 0.837 177.145 176.300 0.014 0.000 1.062 117 D CA -0.095 53.915 54.000 0.016 0.000 0.832 117 D CB 2.161 42.958 40.800 -0.005 0.000 1.135 117 D HN 0.628 nan 8.370 nan 0.000 0.484 118 S N 1.562 117.279 115.700 0.028 0.000 2.547 118 S HA -0.096 4.374 4.470 0.000 0.000 0.235 118 S C 1.588 176.180 174.600 -0.014 0.000 0.980 118 S CA 1.093 59.304 58.200 0.019 0.000 0.941 118 S CB -0.028 63.194 63.200 0.036 0.000 0.763 118 S HN 0.724 nan 8.310 nan 0.000 0.532 119 T N -0.664 113.870 114.554 -0.032 0.000 3.085 119 T HA 0.248 4.598 4.350 0.000 0.000 0.264 119 T C 0.500 175.167 174.700 -0.055 0.000 1.019 119 T CA -0.148 61.913 62.100 -0.067 0.000 0.910 119 T CB -0.784 68.019 68.868 -0.109 0.000 1.059 119 T HN 0.193 nan 8.240 nan 0.000 0.542 120 V N 2.122 122.016 119.914 -0.035 0.000 2.964 120 V HA 0.082 4.202 4.120 0.000 0.000 0.286 120 V C 0.264 176.339 176.094 -0.031 0.000 1.363 120 V CA -0.417 61.866 62.300 -0.029 0.000 1.411 120 V CB -0.593 31.218 31.823 -0.020 0.000 0.835 120 V HN 0.679 nan 8.190 nan 0.000 0.487 121 D N 4.594 124.976 120.400 -0.030 0.000 2.387 121 D HA 0.412 5.052 4.640 0.000 0.000 0.255 121 D C -2.034 174.254 176.300 -0.021 0.000 1.081 121 D CA -2.145 51.840 54.000 -0.025 0.000 0.994 121 D CB 1.590 42.375 40.800 -0.025 0.000 1.127 121 D HN 0.338 nan 8.370 nan 0.000 0.513 122 P HA -0.170 nan 4.420 nan 0.000 0.220 122 P C 1.284 178.572 177.300 -0.019 0.000 1.144 122 P CA 1.453 64.543 63.100 -0.017 0.000 0.800 122 P CB 0.132 31.823 31.700 -0.014 0.000 0.772 123 K N 0.250 120.638 120.400 -0.019 0.000 2.021 123 K HA -0.052 4.268 4.320 0.000 0.000 0.205 123 K C 2.099 178.685 176.600 -0.023 0.000 1.047 123 K CA 1.352 57.627 56.287 -0.020 0.000 0.943 123 K CB -1.007 31.482 32.500 -0.018 0.000 0.725 123 K HN 0.027 nan 8.250 nan 0.000 0.439 124 K N 0.319 120.704 120.400 -0.025 0.000 2.074 124 K HA -0.093 4.227 4.320 0.000 0.000 0.209 124 K C 2.260 178.843 176.600 -0.028 0.000 1.048 124 K CA 1.767 58.037 56.287 -0.028 0.000 0.926 124 K CB -0.388 32.094 32.500 -0.029 0.000 0.713 124 K HN 0.296 nan 8.250 nan 0.000 0.444 125 L N 0.755 121.963 121.223 -0.026 0.000 2.034 125 L HA -0.295 4.045 4.340 0.000 0.000 0.217 125 L C 2.152 179.003 176.870 -0.033 0.000 1.077 125 L CA 2.085 56.908 54.840 -0.027 0.000 0.769 125 L CB -0.633 41.412 42.059 -0.023 0.000 0.890 125 L HN 0.397 nan 8.230 nan 0.000 0.435 126 T N -2.030 112.505 114.554 -0.032 0.000 2.737 126 T HA -0.209 4.141 4.350 0.000 0.000 0.265 126 T C 1.775 176.455 174.700 -0.032 0.000 1.038 126 T CA 1.910 63.988 62.100 -0.037 0.000 1.144 126 T CB -0.244 68.605 68.868 -0.032 0.000 0.866 126 T HN 0.407 nan 8.240 nan 0.000 0.434 127 T N 1.000 115.539 114.554 -0.024 0.000 2.867 127 T HA -0.114 4.236 4.350 0.000 0.000 0.268 127 T C 2.051 176.756 174.700 0.009 0.000 1.057 127 T CA 1.822 63.914 62.100 -0.012 0.000 1.136 127 T CB -0.670 68.184 68.868 -0.023 0.000 0.874 127 T HN 0.401 nan 8.240 nan 0.000 0.466 128 T N 1.675 116.225 114.554 -0.006 0.000 2.737 128 T HA 0.063 4.413 4.350 0.000 0.000 0.265 128 T C 2.303 177.000 174.700 -0.005 0.000 1.038 128 T CA 1.251 63.357 62.100 0.011 0.000 1.144 128 T CB -0.784 68.073 68.868 -0.019 0.000 0.866 128 T HN 0.478 nan 8.240 nan 0.000 0.434 129 A N 1.570 124.358 122.820 -0.055 0.000 1.940 129 A HA -0.161 4.159 4.320 0.000 0.000 0.219 129 A C 2.182 179.694 177.584 -0.120 0.000 1.176 129 A CA 1.721 53.687 52.037 -0.117 0.000 0.631 129 A CB -0.564 18.360 19.000 -0.127 0.000 0.814 129 A HN 0.592 nan 8.150 nan 0.000 0.446 130 E N -1.615 118.553 120.200 -0.053 0.000 2.107 130 E HA -0.112 4.238 4.350 0.000 0.000 0.191 130 E C 1.683 178.289 176.600 0.011 0.000 0.982 130 E CA 1.065 57.443 56.400 -0.036 0.000 0.809 130 E CB -0.225 29.471 29.700 -0.006 0.000 0.756 130 E HN 0.695 nan 8.360 nan 0.000 0.459 131 F N 1.029 120.928 119.950 -0.086 0.000 2.146 131 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 131 F C 1.748 177.513 175.800 -0.059 0.000 1.096 131 F CA 0.947 58.923 58.000 -0.040 0.000 1.275 131 F CB -0.063 38.929 39.000 -0.013 0.000 1.008 131 F HN -0.063 nan 8.300 nan 0.000 0.480 132 L N -0.476 120.595 121.223 -0.253 0.000 2.046 132 L HA -0.197 4.143 4.340 0.000 0.000 0.208 132 L C 2.461 179.155 176.870 -0.294 0.000 1.077 132 L CA 1.205 55.723 54.840 -0.535 0.000 0.747 132 L CB -1.131 40.550 42.059 -0.630 0.000 0.896 132 L HN 0.007 nan 8.230 nan 0.000 0.432 133 V N -0.202 119.567 119.914 -0.241 0.000 2.261 133 V HA -0.340 3.780 4.120 0.000 0.000 0.246 133 V C 2.358 178.371 176.094 -0.134 0.000 1.047 133 V CA 2.006 64.187 62.300 -0.198 0.000 1.015 133 V CB -0.568 31.133 31.823 -0.203 0.000 0.642 133 V HN 0.543 nan 8.190 nan 0.000 0.446 134 D N 0.181 120.500 120.400 -0.135 0.000 2.127 134 D HA -0.214 4.426 4.640 0.000 0.000 0.190 134 D C 1.928 178.152 176.300 -0.127 0.000 1.000 134 D CA 2.021 55.950 54.000 -0.118 0.000 0.839 134 D CB -0.210 40.518 40.800 -0.121 0.000 0.955 134 D HN 0.262 nan 8.370 nan 0.000 0.446 135 I N 0.410 120.863 120.570 -0.195 0.000 2.202 135 I HA -0.162 4.008 4.170 0.000 0.000 0.242 135 I C 2.689 178.812 176.117 0.011 0.000 1.091 135 I CA 0.641 61.864 61.300 -0.128 0.000 1.368 135 I CB -1.291 36.619 38.000 -0.149 0.000 1.058 135 I HN 0.189 nan 8.210 nan 0.000 0.410 136 L N 0.796 122.070 121.223 0.087 0.000 2.079 136 L HA -0.231 4.109 4.340 0.000 0.000 0.210 136 L C 2.764 179.667 176.870 0.055 0.000 1.081 136 L CA 1.660 56.570 54.840 0.117 0.000 0.752 136 L CB -0.668 41.477 42.059 0.144 0.000 0.896 136 L HN 0.355 nan 8.230 nan 0.000 0.433 137 S N 0.128 115.834 115.700 0.009 0.000 2.383 137 S HA -0.185 4.285 4.470 0.000 0.000 0.229 137 S C 1.848 176.449 174.600 0.002 0.000 1.030 137 S CA 1.191 59.392 58.200 0.002 0.000 1.002 137 S CB -0.576 62.612 63.200 -0.020 0.000 0.829 137 S HN 0.388 nan 8.310 nan 0.000 0.467 138 I N 2.399 122.964 120.570 -0.010 0.000 2.235 138 I HA -0.121 4.050 4.170 0.000 0.000 0.241 138 I C 3.131 179.247 176.117 -0.001 0.000 1.085 138 I CA 1.517 62.809 61.300 -0.013 0.000 1.378 138 I CB -0.946 37.034 38.000 -0.034 0.000 1.076 138 I HN 0.521 nan 8.210 nan 0.000 0.415 139 T N -1.467 113.091 114.554 0.007 0.000 2.746 139 T HA -0.162 4.188 4.350 0.000 0.000 0.267 139 T C 1.743 176.460 174.700 0.028 0.000 1.039 139 T CA 1.127 63.237 62.100 0.017 0.000 1.142 139 T CB -0.384 68.499 68.868 0.026 0.000 0.866 139 T HN 0.245 nan 8.240 nan 0.000 0.444 140 E N 1.732 121.957 120.200 0.042 0.000 2.204 140 E HA -0.058 4.292 4.350 0.000 0.000 0.194 140 E C 2.532 179.148 176.600 0.026 0.000 0.989 140 E CA 1.439 57.865 56.400 0.045 0.000 0.824 140 E CB -0.234 29.505 29.700 0.063 0.000 0.756 140 E HN 0.831 nan 8.360 nan 0.000 0.477 141 S N 0.149 115.860 115.700 0.018 0.000 2.548 141 S HA -0.013 4.457 4.470 0.000 0.000 0.215 141 S C 1.956 176.558 174.600 0.004 0.000 0.976 141 S CA 0.580 58.786 58.200 0.010 0.000 0.908 141 S CB 0.065 63.269 63.200 0.007 0.000 0.781 141 S HN 0.174 nan 8.310 nan 0.000 0.519 142 S N 1.025 116.727 115.700 0.003 0.000 2.428 142 S HA 0.073 4.543 4.470 0.000 0.000 0.230 142 S C 0.975 175.572 174.600 -0.006 0.000 1.014 142 S CA 0.245 58.443 58.200 -0.003 0.000 0.957 142 S CB -1.137 62.061 63.200 -0.004 0.000 0.784 142 S HN 1.113 nan 8.310 nan 0.000 0.499 143 C N -1.091 118.207 119.300 -0.004 0.000 3.216 143 C HA 0.622 5.082 4.460 0.000 0.000 0.346 143 C C -0.747 174.240 174.990 -0.005 0.000 1.384 143 C CA -1.303 57.709 59.018 -0.009 0.000 1.208 143 C CB 0.624 28.353 27.740 -0.018 0.000 1.483 143 C HN 0.512 nan 8.230 nan 0.000 0.453 144 E N 1.021 121.215 120.200 -0.009 0.000 2.376 144 E HA 0.283 4.633 4.350 0.000 0.000 0.266 144 E C 0.630 177.227 176.600 -0.005 0.000 1.009 144 E CA 1.135 57.532 56.400 -0.006 0.000 0.902 144 E CB 0.059 29.753 29.700 -0.010 0.000 0.972 144 E HN 0.804 nan 8.360 nan 0.000 0.439 145 N N 1.943 120.644 118.700 0.001 0.000 2.980 145 N HA -0.242 4.498 4.740 0.000 0.000 0.219 145 N C 0.455 175.974 175.510 0.015 0.000 0.883 145 N CA 0.158 53.211 53.050 0.006 0.000 1.018 145 N CB -1.344 37.141 38.487 -0.003 0.000 1.041 145 N HN 0.850 nan 8.380 nan 0.000 0.592 146 G N 0.359 109.169 108.800 0.016 0.000 2.645 146 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 146 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 146 G C -0.556 174.360 174.900 0.026 0.000 1.322 146 G CA 0.108 45.225 45.100 0.028 0.000 0.898 146 G HN 0.320 nan 8.290 nan 0.000 0.573 147 I N 1.039 121.634 120.570 0.041 0.000 2.436 147 I HA 0.312 4.482 4.170 0.000 0.000 0.289 147 I C -0.484 175.681 176.117 0.080 0.000 1.010 147 I CA -0.702 60.624 61.300 0.044 0.000 1.098 147 I CB 1.903 39.924 38.000 0.034 0.000 1.266 147 I HN 0.417 nan 8.210 nan 0.000 0.434 148 D N 6.375 126.834 120.400 0.099 0.000 2.443 148 D HA 0.194 4.834 4.640 0.000 0.000 0.239 148 D C -0.244 176.223 176.300 0.279 0.000 1.136 148 D CA 0.394 54.500 54.000 0.176 0.000 0.879 148 D CB 0.933 41.837 40.800 0.173 0.000 1.195 148 D HN 0.076 nan 8.370 nan 0.000 0.443 149 I N 2.316 123.017 120.570 0.219 0.000 2.433 149 I HA 0.240 4.410 4.170 0.000 0.000 0.292 149 I C -0.143 175.892 176.117 -0.137 0.000 1.001 149 I CA -0.926 60.417 61.300 0.071 0.000 1.119 149 I CB 1.216 39.273 38.000 0.095 0.000 1.289 149 I HN 0.160 nan 8.210 nan 0.000 0.438 150 L N 7.723 128.610 121.223 -0.560 0.000 2.305 150 L HA 0.561 4.901 4.340 0.000 0.000 0.284 150 L C -0.535 176.023 176.870 -0.520 0.000 1.013 150 L CA -0.076 54.234 54.840 -0.882 0.000 0.819 150 L CB 0.957 41.972 42.059 -1.740 0.000 1.227 150 L HN 0.377 nan 8.230 nan 0.000 0.417 151 I N 5.994 126.316 120.570 -0.413 0.000 2.281 151 I HA 0.330 4.500 4.170 0.000 0.000 0.293 151 I C 0.450 176.383 176.117 -0.308 0.000 1.085 151 I CA -0.337 60.802 61.300 -0.268 0.000 1.257 151 I CB 0.945 38.786 38.000 -0.264 0.000 1.430 151 I HN 0.803 nan 8.210 nan 0.000 0.489 152 A N 6.366 128.932 122.820 -0.423 0.000 2.415 152 A HA 0.275 4.595 4.320 0.000 0.000 0.309 152 A C 0.058 177.533 177.584 -0.181 0.000 1.356 152 A CA -0.334 51.300 52.037 -0.672 0.000 0.998 152 A CB -0.338 17.780 19.000 -1.469 0.000 1.145 152 A HN 0.822 nan 8.150 nan 0.000 0.545 153 C N 3.963 123.374 119.300 0.186 0.000 2.210 153 C HA 0.208 4.668 4.460 0.000 0.000 0.377 153 C C 1.070 176.283 174.990 0.371 0.000 1.037 153 C CA -0.725 58.423 59.018 0.216 0.000 1.405 153 C CB -1.960 25.878 27.740 0.163 0.000 1.802 153 C HN 0.916 nan 8.230 nan 0.000 0.495 154 N N 1.708 120.606 118.700 0.330 0.000 2.381 154 N HA 0.130 4.870 4.740 0.000 0.000 0.254 154 N C 0.432 176.040 175.510 0.164 0.000 1.264 154 N CA 0.233 53.492 53.050 0.349 0.000 0.942 154 N CB 0.311 38.974 38.487 0.295 0.000 1.190 154 N HN 0.559 nan 8.380 nan 0.000 0.495 155 K N -1.177 119.293 120.400 0.117 0.000 3.117 155 K HA -0.176 4.144 4.320 0.000 0.000 0.269 155 K C 0.744 177.364 176.600 0.032 0.000 1.098 155 K CA 0.719 57.037 56.287 0.052 0.000 0.785 155 K CB -2.005 30.513 32.500 0.030 0.000 1.242 155 K HN 0.651 nan 8.250 nan 0.000 0.491 156 S N 0.495 116.213 115.700 0.030 0.000 2.419 156 S HA -0.212 4.258 4.470 0.000 0.000 0.233 156 S C 1.656 176.260 174.600 0.006 0.000 1.016 156 S CA 1.215 59.424 58.200 0.015 0.000 0.974 156 S CB -0.048 63.146 63.200 -0.009 0.000 0.786 156 S HN 0.561 nan 8.310 nan 0.000 0.492 157 E N 1.183 121.385 120.200 0.004 0.000 2.347 157 E HA -0.002 4.349 4.350 0.000 0.000 0.196 157 E C 0.611 177.237 176.600 0.043 0.000 1.008 157 E CA 0.073 56.483 56.400 0.017 0.000 0.852 157 E CB -0.400 29.307 29.700 0.011 0.000 0.783 157 E HN 0.389 nan 8.360 nan 0.000 0.505 158 L N 2.325 123.563 121.223 0.025 0.000 2.426 158 L HA 0.028 4.368 4.340 0.000 0.000 0.271 158 L C 1.480 178.357 176.870 0.012 0.000 1.169 158 L CA 0.106 54.955 54.840 0.014 0.000 0.836 158 L CB 0.170 42.177 42.059 -0.086 0.000 1.112 158 L HN 0.148 nan 8.230 nan 0.000 0.465 159 F N 0.695 120.649 119.950 0.008 0.000 2.333 159 F HA -0.117 4.410 4.527 0.001 0.000 0.300 159 F C 1.879 177.685 175.800 0.009 0.000 1.083 159 F CA 0.954 58.958 58.000 0.007 0.000 1.395 159 F CB -1.086 37.917 39.000 0.005 0.000 1.056 159 F HN 0.565 nan 8.300 nan 0.000 0.529 160 T N -1.653 112.501 114.554 -0.666 0.000 3.129 160 T HA 0.483 4.833 4.350 0.000 0.000 0.251 160 T C 0.953 175.538 174.700 -0.193 0.000 1.117 160 T CA 0.123 61.949 62.100 -0.457 0.000 1.034 160 T CB -0.758 67.742 68.868 -0.613 0.000 0.968 160 T HN 0.455 nan 8.240 nan 0.000 0.526 161 A N 2.171 124.915 122.820 -0.128 0.000 2.498 161 A HA 0.499 4.819 4.320 0.000 0.000 0.239 161 A C 0.521 178.091 177.584 -0.022 0.000 1.068 161 A CA -0.437 51.567 52.037 -0.055 0.000 0.766 161 A CB 0.275 19.261 19.000 -0.022 0.000 1.003 161 A HN 0.430 nan 8.150 nan 0.000 0.497 162 R N 1.510 122.005 120.500 -0.008 0.000 2.720 162 R HA 0.459 4.799 4.340 0.000 0.000 0.272 162 R C -2.788 173.525 176.300 0.023 0.000 0.991 162 R CA -1.910 54.194 56.100 0.007 0.000 1.010 162 R CB 0.647 30.949 30.300 0.004 0.000 1.141 162 R HN 0.453 nan 8.270 nan 0.000 0.494 163 P HA 0.057 nan 4.420 nan 0.000 0.269 163 P C -1.905 175.422 177.300 0.045 0.000 1.209 163 P CA -1.035 62.089 63.100 0.041 0.000 0.776 163 P CB 0.230 31.953 31.700 0.039 0.000 0.876 164 P HA -0.239 nan 4.420 nan 0.000 0.217 164 P C 1.368 178.680 177.300 0.021 0.000 1.151 164 P CA 1.821 64.951 63.100 0.052 0.000 0.849 164 P CB -0.399 31.354 31.700 0.089 0.000 0.787 165 S N -1.049 114.669 115.700 0.030 0.000 2.402 165 S HA -0.088 4.382 4.470 0.000 0.000 0.229 165 S C 1.810 176.429 174.600 0.031 0.000 1.021 165 S CA 0.865 59.080 58.200 0.024 0.000 0.974 165 S CB -0.728 62.490 63.200 0.031 0.000 0.800 165 S HN 0.050 nan 8.310 nan 0.000 0.484 166 K N 0.915 121.334 120.400 0.031 0.000 2.167 166 K HA 0.234 4.554 4.320 0.000 0.000 0.203 166 K C 1.987 178.606 176.600 0.032 0.000 1.052 166 K CA 0.380 56.686 56.287 0.031 0.000 0.956 166 K CB -0.439 32.076 32.500 0.025 0.000 0.735 166 K HN 0.380 nan 8.250 nan 0.000 0.451 167 I N 1.398 121.984 120.570 0.027 0.000 2.202 167 I HA -0.200 3.970 4.170 0.000 0.000 0.242 167 I C 2.367 178.510 176.117 0.044 0.000 1.091 167 I CA 1.130 62.445 61.300 0.025 0.000 1.368 167 I CB -0.905 37.103 38.000 0.013 0.000 1.058 167 I HN 0.173 nan 8.210 nan 0.000 0.410 168 K N 1.043 121.463 120.400 0.033 0.000 2.020 168 K HA -0.239 4.081 4.320 0.000 0.000 0.212 168 K C 1.725 178.449 176.600 0.207 0.000 1.050 168 K CA 2.072 58.405 56.287 0.078 0.000 0.929 168 K CB -0.011 32.483 32.500 -0.011 0.000 0.714 168 K HN 0.188 nan 8.250 nan 0.000 0.443 169 D N 0.125 120.601 120.400 0.126 0.000 2.123 169 D HA -0.165 4.475 4.640 0.000 0.000 0.196 169 D C 1.739 178.093 176.300 0.089 0.000 0.992 169 D CA 1.489 55.555 54.000 0.109 0.000 0.833 169 D CB -0.284 40.555 40.800 0.064 0.000 0.954 169 D HN 0.391 nan 8.370 nan 0.000 0.455 170 A N 0.320 123.181 122.820 0.067 0.000 1.969 170 A HA -0.105 4.216 4.320 0.000 0.000 0.218 170 A C 2.032 179.644 177.584 0.046 0.000 1.169 170 A CA 0.707 52.770 52.037 0.043 0.000 0.635 170 A CB -0.383 18.631 19.000 0.024 0.000 0.810 170 A HN 0.120 nan 8.150 nan 0.000 0.445 171 L N -0.133 121.145 121.223 0.092 0.000 2.056 171 L HA -0.099 4.241 4.340 0.000 0.000 0.207 171 L C 2.320 179.212 176.870 0.038 0.000 1.078 171 L CA 2.127 57.022 54.840 0.092 0.000 0.749 171 L CB -1.183 40.991 42.059 0.190 0.000 0.901 171 L HN 0.610 nan 8.230 nan 0.000 0.433 172 E N -1.015 119.245 120.200 0.100 0.000 2.077 172 E HA -0.185 4.166 4.350 0.000 0.000 0.193 172 E C 2.184 178.790 176.600 0.009 0.000 0.989 172 E CA 1.409 57.800 56.400 -0.014 0.000 0.800 172 E CB 0.192 29.922 29.700 0.050 0.000 0.746 172 E HN 0.383 nan 8.360 nan 0.000 0.452 173 S N 0.507 116.214 115.700 0.012 0.000 2.356 173 S HA -0.199 4.271 4.470 0.000 0.000 0.223 173 S C 1.860 176.434 174.600 -0.043 0.000 1.032 173 S CA 1.488 59.685 58.200 -0.006 0.000 1.005 173 S CB -0.239 62.962 63.200 0.002 0.000 0.867 173 S HN 0.268 nan 8.310 nan 0.000 0.449 174 E N 1.195 121.361 120.200 -0.056 0.000 2.208 174 E HA 0.052 4.402 4.350 0.000 0.000 0.193 174 E C 1.710 178.226 176.600 -0.140 0.000 0.988 174 E CA 0.628 56.981 56.400 -0.078 0.000 0.828 174 E CB -0.306 29.357 29.700 -0.062 0.000 0.763 174 E HN 0.526 nan 8.360 nan 0.000 0.478 175 I N 0.374 120.810 120.570 -0.224 0.000 2.315 175 I HA -0.251 3.919 4.170 0.000 0.000 0.248 175 I C 2.363 178.274 176.117 -0.344 0.000 1.117 175 I CA 1.075 62.132 61.300 -0.405 0.000 1.404 175 I CB -0.247 37.248 38.000 -0.840 0.000 1.071 175 I HN 0.221 nan 8.210 nan 0.000 0.419 176 Q N 1.900 121.576 119.800 -0.207 0.000 2.061 176 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 176 Q C 2.020 177.968 176.000 -0.085 0.000 0.984 176 Q CA 1.889 57.637 55.803 -0.093 0.000 0.846 176 Q CB -0.165 28.568 28.738 -0.008 0.000 0.902 176 Q HN 0.343 nan 8.270 nan 0.000 0.421 177 K N -0.667 119.686 120.400 -0.079 0.000 2.152 177 K HA -0.104 4.216 4.320 0.000 0.000 0.206 177 K C 2.033 178.588 176.600 -0.075 0.000 1.048 177 K CA 1.402 57.651 56.287 -0.064 0.000 0.933 177 K CB -0.164 32.303 32.500 -0.054 0.000 0.721 177 K HN 0.102 nan 8.250 nan 0.000 0.447 178 V N 1.710 121.561 119.914 -0.106 0.000 2.358 178 V HA -0.214 3.906 4.120 0.000 0.000 0.246 178 V C 2.172 178.207 176.094 -0.098 0.000 1.047 178 V CA 1.473 63.710 62.300 -0.104 0.000 1.035 178 V CB -0.341 31.401 31.823 -0.135 0.000 0.658 178 V HN 0.238 nan 8.190 nan 0.000 0.452 179 I N -0.483 120.016 120.570 -0.119 0.000 2.142 179 I HA -0.178 3.992 4.170 0.000 0.000 0.240 179 I C 2.662 178.745 176.117 -0.057 0.000 1.078 179 I CA 1.231 62.476 61.300 -0.091 0.000 1.343 179 I CB -0.427 37.516 38.000 -0.094 0.000 1.046 179 I HN 0.254 nan 8.210 nan 0.000 0.405 180 E N 1.119 121.289 120.200 -0.051 0.000 2.048 180 E HA -0.253 4.097 4.350 0.000 0.000 0.202 180 E C 2.182 178.762 176.600 -0.033 0.000 1.021 180 E CA 1.437 57.816 56.400 -0.035 0.000 0.825 180 E CB -0.533 29.149 29.700 -0.031 0.000 0.756 180 E HN 0.405 nan 8.360 nan 0.000 0.454 181 R N 0.216 120.694 120.500 -0.038 0.000 2.332 181 R HA -0.128 4.212 4.340 0.000 0.000 0.239 181 R C 1.689 177.971 176.300 -0.030 0.000 1.160 181 R CA 1.193 57.273 56.100 -0.032 0.000 1.020 181 R CB -0.860 29.419 30.300 -0.036 0.000 0.859 181 R HN 0.089 nan 8.270 nan 0.000 0.478 211 G N -1.200 107.593 108.800 -0.011 0.000 2.621 211 G HA2 0.520 4.480 3.960 0.000 0.000 0.271 211 G HA3 0.520 4.480 3.960 0.000 0.000 0.271 211 G C 0.031 174.940 174.900 0.014 0.000 1.236 211 G CA -0.036 45.071 45.100 0.011 0.000 0.958 211 G HN 1.124 nan 8.290 nan 0.000 0.512 212 F N 0.748 120.634 119.950 -0.107 0.000 2.608 212 F HA 0.293 4.822 4.527 0.003 0.000 0.380 212 F C 0.479 176.168 175.800 -0.184 0.000 1.083 212 F CA 0.302 58.211 58.000 -0.152 0.000 1.266 212 F CB 0.507 39.387 39.000 -0.199 0.000 1.076 212 F HN 0.039 nan 8.300 nan 0.000 0.574 213 K N 6.889 126.720 120.400 -0.948 0.000 2.443 213 K HA 0.169 4.489 4.320 0.000 0.000 0.252 213 K C 0.233 176.209 176.600 -1.040 0.000 0.933 213 K CA -0.663 55.156 56.287 -0.781 0.000 0.792 213 K CB 1.658 33.962 32.500 -0.328 0.000 1.185 213 K HN 0.536 nan 8.250 nan 0.000 0.425 214 F N 1.505 121.102 119.950 -0.589 0.000 2.161 214 F HA -0.240 4.287 4.527 0.000 0.000 0.300 214 F C 2.329 177.984 175.800 -0.242 0.000 1.089 214 F CA 1.830 59.628 58.000 -0.336 0.000 1.282 214 F CB -0.556 38.391 39.000 -0.088 0.000 1.010 214 F HN 0.796 nan 8.300 nan 0.000 0.485 215 A N 0.197 122.996 122.820 -0.036 0.000 1.948 215 A HA -0.268 4.053 4.320 0.000 0.000 0.220 215 A C 1.790 179.330 177.584 -0.073 0.000 1.177 215 A CA 2.212 54.226 52.037 -0.039 0.000 0.636 215 A CB -1.122 17.851 19.000 -0.046 0.000 0.815 215 A HN 0.566 nan 8.150 nan 0.000 0.449 216 N N -0.738 117.869 118.700 -0.155 0.000 2.322 216 N HA 0.283 5.023 4.740 0.000 0.000 0.194 216 N C -0.055 175.393 175.510 -0.103 0.000 1.126 216 N CA -0.432 52.540 53.050 -0.129 0.000 0.845 216 N CB 0.088 38.479 38.487 -0.161 0.000 0.976 216 N HN 0.409 nan 8.380 nan 0.000 0.475 217 L N 0.994 122.168 121.223 -0.083 0.000 2.474 217 L HA 0.035 4.375 4.340 0.000 0.000 0.259 217 L C 1.610 178.490 176.870 0.017 0.000 1.232 217 L CA -0.245 54.595 54.840 0.001 0.000 0.821 217 L CB 0.580 42.692 42.059 0.089 0.000 1.108 217 L HN 0.149 nan 8.230 nan 0.000 0.495 218 E N 0.897 121.117 120.200 0.033 0.000 2.106 218 E HA -0.033 4.317 4.350 0.000 0.000 0.192 218 E C 0.514 177.135 176.600 0.034 0.000 0.984 218 E CA 0.821 57.237 56.400 0.027 0.000 0.806 218 E CB -0.101 29.615 29.700 0.027 0.000 0.750 218 E HN 0.644 nan 8.360 nan 0.000 0.458 219 A N 0.871 123.724 122.820 0.055 0.000 2.246 219 A HA 0.392 4.712 4.320 0.000 0.000 0.291 219 A C 0.375 177.998 177.584 0.065 0.000 1.103 219 A CA -0.392 51.681 52.037 0.061 0.000 0.844 219 A CB 0.699 19.747 19.000 0.079 0.000 1.136 219 A HN 0.032 nan 8.150 nan 0.000 0.500 220 S N -1.171 114.570 115.700 0.069 0.000 2.592 220 S HA 0.501 4.972 4.470 0.000 0.000 0.271 220 S C -0.502 174.142 174.600 0.073 0.000 1.326 220 S CA -0.337 57.904 58.200 0.069 0.000 1.024 220 S CB 0.926 64.175 63.200 0.082 0.000 0.921 220 S HN 0.623 nan 8.310 nan 0.000 0.527 221 V N 3.149 123.074 119.914 0.019 0.000 2.569 221 V HA 0.514 4.634 4.120 0.000 0.000 0.301 221 V C -0.297 175.701 176.094 -0.161 0.000 1.044 221 V CA -0.760 61.492 62.300 -0.079 0.000 0.874 221 V CB 1.417 33.152 31.823 -0.146 0.000 1.002 221 V HN 0.752 nan 8.190 nan 0.000 0.424 222 V N 1.547 121.312 119.914 -0.249 0.000 3.046 222 V HA 1.072 5.192 4.120 0.000 0.000 0.316 222 V C -0.054 175.672 176.094 -0.614 0.000 1.104 222 V CA -0.916 61.120 62.300 -0.440 0.000 1.006 222 V CB 2.078 33.574 31.823 -0.545 0.000 1.058 222 V HN 1.197 nan 8.190 nan 0.000 0.440 223 A N 2.301 124.716 122.820 -0.676 0.000 2.357 223 A HA 0.904 5.224 4.320 0.000 0.000 0.295 223 A C -1.375 175.947 177.584 -0.437 0.000 1.121 223 A CA -0.283 51.469 52.037 -0.475 0.000 0.742 223 A CB 0.694 19.537 19.000 -0.262 0.000 1.181 223 A HN 0.752 nan 8.150 nan 0.000 0.454 224 F N 0.825 120.812 119.950 0.062 0.000 2.551 224 F HA 0.455 4.983 4.527 0.001 0.000 0.316 224 F C 0.610 176.620 175.800 0.351 0.000 1.089 224 F CA -1.028 57.086 58.000 0.190 0.000 0.915 224 F CB 1.859 41.020 39.000 0.268 0.000 1.186 224 F HN 0.768 nan 8.300 nan 0.000 0.456 225 E N 0.964 121.406 120.200 0.403 0.000 2.374 225 E HA 0.715 5.066 4.350 0.000 0.000 0.260 225 E C -0.206 176.402 176.600 0.014 0.000 1.101 225 E CA -0.657 55.900 56.400 0.261 0.000 0.907 225 E CB 1.519 31.288 29.700 0.115 0.000 1.014 225 E HN 0.775 nan 8.360 nan 0.000 0.427 226 G N -0.159 108.571 108.800 -0.117 0.000 2.600 226 G HA2 0.421 4.381 3.960 0.000 0.000 0.293 226 G HA3 0.421 4.381 3.960 0.000 0.000 0.293 226 G C -1.553 173.126 174.900 -0.369 0.000 1.408 226 G CA -0.519 44.114 45.100 -0.777 0.000 0.782 226 G HN 0.487 nan 8.290 nan 0.000 0.482 227 S N -0.099 115.361 115.700 -0.400 0.000 2.737 227 S HA 0.368 4.838 4.470 0.000 0.000 0.269 227 S C 1.060 175.597 174.600 -0.104 0.000 1.150 227 S CA -0.704 57.411 58.200 -0.141 0.000 1.077 227 S CB 0.493 63.635 63.200 -0.097 0.000 1.075 227 S HN 0.476 nan 8.310 nan 0.000 0.476 228 I N 4.527 125.105 120.570 0.014 0.000 2.179 228 I HA -0.156 4.014 4.170 0.000 0.000 0.242 228 I C 2.194 178.324 176.117 0.021 0.000 1.088 228 I CA 1.500 62.832 61.300 0.053 0.000 1.357 228 I CB -1.262 36.806 38.000 0.113 0.000 1.051 228 I HN 0.731 nan 8.210 nan 0.000 0.409 229 N N 0.836 119.547 118.700 0.018 0.000 2.120 229 N HA -0.169 4.571 4.740 0.000 0.000 0.188 229 N C 1.225 176.735 175.510 -0.001 0.000 1.024 229 N CA 0.988 54.046 53.050 0.013 0.000 0.852 229 N CB 0.023 38.520 38.487 0.016 0.000 1.003 229 N HN 0.390 nan 8.380 nan 0.000 0.424 230 K N 0.809 121.199 120.400 -0.016 0.000 2.387 230 K HA 0.191 4.511 4.320 0.000 0.000 0.198 230 K C -0.324 176.250 176.600 -0.042 0.000 1.022 230 K CA -0.053 56.218 56.287 -0.027 0.000 1.128 230 K CB 0.506 32.986 32.500 -0.033 0.000 0.853 230 K HN 0.104 nan 8.250 nan 0.000 0.523 231 R N 1.170 121.644 120.500 -0.044 0.000 3.405 231 R HA -0.187 4.153 4.340 0.000 0.000 0.258 231 R C -1.013 175.231 176.300 -0.095 0.000 1.030 231 R CA 0.735 56.803 56.100 -0.054 0.000 0.691 231 R CB -1.856 28.428 30.300 -0.027 0.000 1.093 231 R HN 0.158 nan 8.270 nan 0.000 0.448 232 K N 1.346 121.657 120.400 -0.147 0.000 2.296 232 K HA 0.251 4.571 4.320 0.000 0.000 0.257 232 K C 0.844 177.233 176.600 -0.351 0.000 1.088 232 K CA -0.165 56.005 56.287 -0.196 0.000 0.980 232 K CB 0.443 32.840 32.500 -0.173 0.000 1.430 232 K HN 0.377 nan 8.250 nan 0.000 0.441 233 I N -1.429 118.950 120.570 -0.318 0.000 3.621 233 I HA 0.213 4.383 4.170 0.000 0.000 0.325 233 I C 0.809 176.781 176.117 -0.241 0.000 1.554 233 I CA -0.255 60.768 61.300 -0.462 0.000 1.053 233 I CB 1.160 39.022 38.000 -0.231 0.000 1.302 233 I HN 0.121 nan 8.210 nan 0.000 0.518 234 S N 1.112 116.689 115.700 -0.205 0.000 2.359 234 S HA -0.176 4.295 4.470 0.000 0.000 0.224 234 S C 1.857 176.400 174.600 -0.094 0.000 1.035 234 S CA 1.951 60.084 58.200 -0.112 0.000 1.018 234 S CB -0.206 62.927 63.200 -0.111 0.000 0.876 234 S HN 0.633 nan 8.310 nan 0.000 0.448 235 Q N -0.579 119.110 119.800 -0.186 0.000 2.135 235 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 235 Q C 1.959 178.035 176.000 0.127 0.000 0.981 235 Q CA 1.433 57.111 55.803 -0.209 0.000 0.856 235 Q CB -0.199 28.260 28.738 -0.464 0.000 0.902 235 Q HN 0.624 nan 8.270 nan 0.000 0.425 236 W N 0.787 122.115 121.300 0.046 0.000 2.381 236 W HA -0.043 4.619 4.660 0.002 0.000 0.301 236 W C 2.140 178.777 176.519 0.197 0.000 1.205 236 W CA 0.527 57.958 57.345 0.144 0.000 1.285 236 W CB -0.784 28.726 29.460 0.083 0.000 1.133 236 W HN 0.164 nan 8.180 nan 0.000 0.521 237 R N 0.267 120.969 120.500 0.336 0.000 2.081 237 R HA -0.170 4.170 4.340 0.000 0.000 0.235 237 R C 2.039 178.457 176.300 0.197 0.000 1.131 237 R CA 1.706 57.943 56.100 0.229 0.000 0.960 237 R CB -0.725 29.651 30.300 0.127 0.000 0.856 237 R HN 0.249 nan 8.270 nan 0.000 0.436 238 E N 0.111 120.405 120.200 0.156 0.000 2.033 238 E HA -0.272 4.078 4.350 0.000 0.000 0.199 238 E C 1.748 178.468 176.600 0.200 0.000 1.011 238 E CA 1.674 58.147 56.400 0.122 0.000 0.815 238 E CB -0.228 29.501 29.700 0.049 0.000 0.755 238 E HN 0.398 nan 8.360 nan 0.000 0.451 239 W N 1.169 122.547 121.300 0.129 0.000 2.318 239 W HA -0.230 4.431 4.660 0.000 0.000 0.313 239 W C 2.051 178.640 176.519 0.117 0.000 1.221 239 W CA 2.101 59.550 57.345 0.173 0.000 1.266 239 W CB -0.327 29.305 29.460 0.288 0.000 1.150 239 W HN 0.105 nan 8.180 nan 0.000 0.496 240 I N 0.320 121.155 120.570 0.441 0.000 2.179 240 I HA -0.323 3.847 4.170 0.000 0.000 0.242 240 I C 2.031 178.169 176.117 0.035 0.000 1.088 240 I CA 1.820 63.273 61.300 0.255 0.000 1.357 240 I CB -0.640 37.546 38.000 0.310 0.000 1.051 240 I HN -0.078 nan 8.210 nan 0.000 0.409 241 D N 0.337 120.774 120.400 0.062 0.000 2.144 241 D HA -0.219 4.421 4.640 0.000 0.000 0.200 241 D C 1.980 178.257 176.300 -0.039 0.000 0.978 241 D CA 1.130 55.140 54.000 0.018 0.000 0.833 241 D CB -0.165 40.658 40.800 0.038 0.000 0.961 241 D HN 0.408 nan 8.370 nan 0.000 0.470 242 E N 0.604 120.760 120.200 -0.072 0.000 2.077 242 E HA -0.175 4.175 4.350 0.000 0.000 0.193 242 E C 1.706 178.185 176.600 -0.203 0.000 0.989 242 E CA 1.081 57.405 56.400 -0.126 0.000 0.800 242 E CB 0.258 29.872 29.700 -0.143 0.000 0.746 242 E HN -0.076 nan 8.360 nan 0.000 0.452 243 K N -0.092 120.102 120.400 -0.343 0.000 2.103 243 K HA -0.015 4.305 4.320 0.000 0.000 0.204 243 K C 0.874 177.373 176.600 -0.168 0.000 1.052 243 K CA 0.288 56.368 56.287 -0.345 0.000 0.945 243 K CB -0.305 31.837 32.500 -0.597 0.000 0.722 243 K HN 0.143 nan 8.250 nan 0.000 0.443 244 L N 0.000 121.159 121.223 -0.107 0.000 2.949 244 L HA 0.000 4.340 4.340 0.000 0.000 0.249 244 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 244 L CB 0.000 42.063 42.059 0.007 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502