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 1v8d_1_C DATA FIRST_RESID 40 DATA SEQUENCE MEGIRRAAQR AAEEFLQAFP MAPGSLFVLG GSTSEVLGER XXXRPSLEAA DATA SEQUENCE HAVLEGLLPP LLERGVHVAV QACEHLNRAL VVERETARAF GKEEVAVFPH DATA SEQUENCE PKAGGAKATA AFLRFRDPVM VESLKAQAHG GMDIGGVLIG MHLRPVAVPL DATA SEQUENCE RLSVRKIGEA VLLAAKTRPK LVGGARAVYT REEMLKKLEE F 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.312 176.300 0.021 0.000 1.140 40 M CA 0.000 55.312 55.300 0.021 0.000 0.988 40 M CB 0.000 32.617 32.600 0.028 0.000 1.302 41 E N 1.182 121.393 120.200 0.017 0.000 2.164 41 E HA -0.196 4.162 4.350 0.013 0.000 0.206 41 E C 1.541 178.151 176.600 0.017 0.000 1.032 41 E CA 2.576 58.986 56.400 0.016 0.000 0.832 41 E CB -1.048 28.659 29.700 0.013 0.000 0.742 41 E HN 0.583 nan 8.360 nan 0.000 0.460 42 G N 0.905 109.715 108.800 0.016 0.000 2.443 42 G HA2 -0.101 3.867 3.960 0.013 0.000 0.219 42 G HA3 -0.101 3.867 3.960 0.013 0.000 0.219 42 G C 1.644 176.555 174.900 0.018 0.000 1.131 42 G CA 0.815 45.924 45.100 0.016 0.000 0.775 42 G HN 0.208 nan 8.290 nan 0.000 0.547 43 I N 0.300 120.882 120.570 0.020 0.000 2.277 43 I HA 0.005 4.182 4.170 0.013 0.000 0.243 43 I C 2.656 178.787 176.117 0.023 0.000 1.094 43 I CA 0.718 62.031 61.300 0.021 0.000 1.393 43 I CB -0.976 37.039 38.000 0.024 0.000 1.078 43 I HN 0.135 nan 8.210 nan 0.000 0.417 44 R N 0.981 121.496 120.500 0.024 0.000 2.083 44 R HA -0.192 4.155 4.340 0.013 0.000 0.237 44 R C 2.443 178.755 176.300 0.019 0.000 1.137 44 R CA 1.671 57.786 56.100 0.024 0.000 0.951 44 R CB -0.252 30.063 30.300 0.025 0.000 0.851 44 R HN 0.261 nan 8.270 nan 0.000 0.434 45 R N -0.239 120.272 120.500 0.018 0.000 2.066 45 R HA -0.078 4.270 4.340 0.013 0.000 0.232 45 R C 2.153 178.464 176.300 0.018 0.000 1.131 45 R CA 1.576 57.686 56.100 0.016 0.000 0.955 45 R CB -0.309 30.001 30.300 0.015 0.000 0.851 45 R HN 0.256 nan 8.270 nan 0.000 0.432 46 A N 0.497 123.328 122.820 0.020 0.000 1.972 46 A HA -0.086 4.242 4.320 0.013 0.000 0.219 46 A C 2.262 179.860 177.584 0.024 0.000 1.169 46 A CA 1.606 53.657 52.037 0.023 0.000 0.635 46 A CB -0.621 18.392 19.000 0.022 0.000 0.810 46 A HN 0.552 nan 8.150 nan 0.000 0.446 47 A N -0.725 122.106 122.820 0.019 0.000 1.855 47 A HA -0.203 4.124 4.320 0.013 0.000 0.215 47 A C 2.209 179.797 177.584 0.007 0.000 1.191 47 A CA 1.741 53.787 52.037 0.014 0.000 0.613 47 A CB -0.654 18.354 19.000 0.014 0.000 0.829 47 A HN 0.629 nan 8.150 nan 0.000 0.442 48 Q N -0.563 119.241 119.800 0.007 0.000 2.061 48 Q HA -0.245 4.103 4.340 0.013 0.000 0.204 48 Q C 2.350 178.360 176.000 0.016 0.000 0.984 48 Q CA 1.870 57.675 55.803 0.003 0.000 0.846 48 Q CB -0.185 28.556 28.738 0.005 0.000 0.902 48 Q HN 0.644 nan 8.270 nan 0.000 0.421 49 R N -0.380 120.134 120.500 0.024 0.000 2.094 49 R HA -0.216 4.132 4.340 0.013 0.000 0.239 49 R C 2.179 178.513 176.300 0.056 0.000 1.137 49 R CA 1.673 57.795 56.100 0.036 0.000 0.943 49 R CB -0.421 29.899 30.300 0.034 0.000 0.850 49 R HN 0.374 nan 8.270 nan 0.000 0.433 50 A N 0.278 123.133 122.820 0.057 0.000 1.933 50 A HA -0.081 4.246 4.320 0.013 0.000 0.218 50 A C 2.309 179.966 177.584 0.122 0.000 1.175 50 A CA 1.619 53.709 52.037 0.089 0.000 0.628 50 A CB -0.695 18.345 19.000 0.067 0.000 0.814 50 A HN 0.550 nan 8.150 nan 0.000 0.444 51 A N -0.198 122.656 122.820 0.056 0.000 1.902 51 A HA -0.168 4.159 4.320 0.013 0.000 0.217 51 A C 1.928 179.586 177.584 0.123 0.000 1.181 51 A CA 1.726 53.787 52.037 0.040 0.000 0.623 51 A CB -0.471 18.485 19.000 -0.073 0.000 0.818 51 A HN 0.634 nan 8.150 nan 0.000 0.443 52 E N -0.683 119.566 120.200 0.082 0.000 2.047 52 E HA -0.174 4.184 4.350 0.013 0.000 0.191 52 E C 2.089 178.752 176.600 0.105 0.000 0.987 52 E CA 1.103 57.547 56.400 0.074 0.000 0.799 52 E CB -0.159 29.567 29.700 0.043 0.000 0.752 52 E HN 0.737 nan 8.360 nan 0.000 0.449 53 E N 0.195 120.465 120.200 0.118 0.000 2.070 53 E HA -0.235 4.123 4.350 0.013 0.000 0.197 53 E C 1.841 178.546 176.600 0.174 0.000 1.004 53 E CA 1.127 57.601 56.400 0.123 0.000 0.805 53 E CB -0.152 29.620 29.700 0.120 0.000 0.744 53 E HN 0.176 nan 8.360 nan 0.000 0.451 54 F N 1.177 121.181 119.950 0.089 0.000 2.043 54 F HA -0.253 4.280 4.527 0.011 0.000 0.297 54 F C 2.021 177.922 175.800 0.169 0.000 1.121 54 F CA 1.639 59.728 58.000 0.148 0.000 1.199 54 F CB -0.215 38.897 39.000 0.186 0.000 0.968 54 F HN -0.020 nan 8.300 nan 0.000 0.478 55 L N 0.005 121.361 121.223 0.222 0.000 2.191 55 L HA -0.223 4.124 4.340 0.013 0.000 0.212 55 L C 2.435 179.297 176.870 -0.012 0.000 1.103 55 L CA 1.453 56.325 54.840 0.053 0.000 0.769 55 L CB -0.870 41.237 42.059 0.080 0.000 0.908 55 L HN 0.324 nan 8.230 nan 0.000 0.438 56 Q N 0.697 120.511 119.800 0.023 0.000 2.050 56 Q HA -0.167 4.181 4.340 0.013 0.000 0.202 56 Q C 2.179 178.178 176.000 -0.002 0.000 0.980 56 Q CA 2.208 58.017 55.803 0.010 0.000 0.840 56 Q CB -0.203 28.551 28.738 0.027 0.000 0.898 56 Q HN 0.406 nan 8.270 nan 0.000 0.424 57 A N -1.192 121.624 122.820 -0.006 0.000 2.016 57 A HA 0.074 4.402 4.320 0.013 0.000 0.217 57 A C 0.398 177.994 177.584 0.019 0.000 1.162 57 A CA 0.534 52.565 52.037 -0.009 0.000 0.662 57 A CB -0.035 18.954 19.000 -0.019 0.000 0.812 57 A HN 0.422 nan 8.150 nan 0.000 0.450 58 F N 1.007 120.771 119.950 -0.309 0.000 2.809 58 F HA 0.387 4.921 4.527 0.011 0.000 0.369 58 F C -2.734 172.933 175.800 -0.221 0.000 1.225 58 F CA -3.266 54.533 58.000 -0.334 0.000 1.201 58 F CB 1.886 40.486 39.000 -0.668 0.000 1.527 58 F HN -0.075 nan 8.300 nan 0.000 0.565 59 P HA 0.030 nan 4.420 nan 0.000 0.241 59 P C -0.039 177.054 177.300 -0.346 0.000 1.760 59 P CA 0.111 63.072 63.100 -0.231 0.000 1.081 59 P CB -0.147 31.478 31.700 -0.125 0.000 1.975 60 M N 1.839 121.176 119.600 -0.438 0.000 2.338 60 M HA 0.093 4.581 4.480 0.013 0.000 0.360 60 M C 1.056 177.230 176.300 -0.209 0.000 1.547 60 M CA 0.317 55.376 55.300 -0.403 0.000 1.001 60 M CB 0.381 32.862 32.600 -0.198 0.000 2.008 60 M HN 0.250 nan 8.290 nan 0.000 0.464 61 A N 6.702 129.400 122.820 -0.204 0.000 2.327 61 A HA 0.524 4.852 4.320 0.013 0.000 0.255 61 A C -2.415 175.123 177.584 -0.077 0.000 1.099 61 A CA -1.238 50.723 52.037 -0.126 0.000 0.801 61 A CB -0.456 18.471 19.000 -0.121 0.000 1.062 61 A HN 0.481 nan 8.150 nan 0.000 0.496 62 P HA 0.371 nan 4.420 nan 0.000 0.271 62 P C 0.780 178.096 177.300 0.027 0.000 1.216 62 P CA 1.464 64.551 63.100 -0.021 0.000 0.771 62 P CB 0.929 32.611 31.700 -0.029 0.000 0.864 63 G N 1.522 110.392 108.800 0.117 0.000 2.195 63 G HA2 -0.236 3.731 3.960 0.013 0.000 0.246 63 G HA3 -0.236 3.731 3.960 0.013 0.000 0.246 63 G C 0.479 175.612 174.900 0.388 0.000 0.984 63 G CA 0.292 45.553 45.100 0.268 0.000 0.633 63 G HN 0.773 nan 8.290 nan 0.000 0.525 64 S N -0.418 115.422 115.700 0.233 0.000 2.641 64 S HA 0.777 5.255 4.470 0.013 0.000 0.261 64 S C -0.176 174.737 174.600 0.523 0.000 1.257 64 S CA 0.076 58.395 58.200 0.199 0.000 0.983 64 S CB 2.144 65.236 63.200 -0.180 0.000 0.990 64 S HN 1.488 nan 8.310 nan 0.000 0.572 65 L N 0.560 122.157 121.223 0.623 0.000 2.385 65 L HA 0.711 5.059 4.340 0.013 0.000 0.273 65 L C -1.442 175.598 176.870 0.283 0.000 0.990 65 L CA -0.838 54.156 54.840 0.257 0.000 0.821 65 L CB 1.556 43.407 42.059 -0.346 0.000 1.279 65 L HN 0.793 nan 8.230 nan 0.000 0.412 66 F N 5.225 125.239 119.950 0.106 0.000 2.469 66 F HA 0.713 5.249 4.527 0.015 0.000 0.332 66 F C -0.998 174.814 175.800 0.020 0.000 1.103 66 F CA -0.548 57.509 58.000 0.095 0.000 0.979 66 F CB 1.756 40.811 39.000 0.091 0.000 1.137 66 F HN 0.359 nan 8.300 nan 0.000 0.463 67 V N 8.119 127.682 119.914 -0.586 0.000 2.495 67 V HA 0.638 4.766 4.120 0.013 0.000 0.298 67 V C -1.781 174.073 176.094 -0.401 0.000 1.031 67 V CA -0.712 61.390 62.300 -0.329 0.000 0.871 67 V CB 1.624 33.304 31.823 -0.238 0.000 0.988 67 V HN 0.762 nan 8.190 nan 0.000 0.432 68 L N 6.653 127.836 121.223 -0.068 0.000 2.333 68 L HA 0.988 5.336 4.340 0.013 0.000 0.280 68 L C 0.072 176.933 176.870 -0.016 0.000 1.004 68 L CA 0.400 55.255 54.840 0.025 0.000 0.820 68 L CB 1.569 43.742 42.059 0.189 0.000 1.247 68 L HN 0.781 nan 8.230 nan 0.000 0.416 69 G N 2.349 111.136 108.800 -0.022 0.000 2.591 69 G HA2 0.777 4.745 3.960 0.013 0.000 0.306 69 G HA3 0.777 4.745 3.960 0.013 0.000 0.306 69 G C -0.946 173.950 174.900 -0.006 0.000 1.334 69 G CA -0.261 44.831 45.100 -0.013 0.000 0.981 69 G HN 1.000 nan 8.290 nan 0.000 0.491 70 G N -1.114 107.682 108.800 -0.007 0.000 2.466 70 G HA2 0.557 4.525 3.960 0.013 0.000 0.291 70 G HA3 0.557 4.525 3.960 0.013 0.000 0.291 70 G C -1.426 173.469 174.900 -0.008 0.000 1.460 70 G CA 0.016 45.114 45.100 -0.004 0.000 0.791 70 G HN 1.210 nan 8.290 nan 0.000 0.505 71 S N -0.859 114.838 115.700 -0.006 0.000 2.596 71 S HA 0.519 4.997 4.470 0.013 0.000 0.318 71 S C 1.433 176.030 174.600 -0.004 0.000 1.097 71 S CA 0.486 58.681 58.200 -0.007 0.000 1.080 71 S CB 1.046 64.242 63.200 -0.006 0.000 0.991 71 S HN 1.353 nan 8.310 nan 0.000 0.471 72 T N 1.761 116.312 114.554 -0.006 0.000 2.995 72 T HA -0.091 4.267 4.350 0.013 0.000 0.269 72 T C 2.043 176.745 174.700 0.003 0.000 1.091 72 T CA 1.326 63.426 62.100 0.000 0.000 1.128 72 T CB -0.505 68.364 68.868 0.001 0.000 0.891 72 T HN 0.689 nan 8.240 nan 0.000 0.492 73 S N 1.557 117.257 115.700 -0.001 0.000 2.387 73 S HA -0.099 4.379 4.470 0.013 0.000 0.226 73 S C 2.010 176.610 174.600 0.001 0.000 1.026 73 S CA 0.565 58.765 58.200 -0.000 0.000 0.972 73 S CB -0.365 62.833 63.200 -0.004 0.000 0.814 73 S HN 0.399 nan 8.310 nan 0.000 0.477 74 E N 1.234 121.434 120.200 -0.000 0.000 2.072 74 E HA -0.010 4.348 4.350 0.013 0.000 0.191 74 E C 2.371 178.973 176.600 0.004 0.000 0.985 74 E CA 1.031 57.432 56.400 0.001 0.000 0.801 74 E CB -0.776 28.924 29.700 0.000 0.000 0.750 74 E HN 0.450 nan 8.360 nan 0.000 0.452 75 V N 1.574 121.491 119.914 0.005 0.000 2.392 75 V HA -0.225 3.903 4.120 0.013 0.000 0.249 75 V C 2.292 178.391 176.094 0.009 0.000 1.059 75 V CA 1.364 63.669 62.300 0.009 0.000 1.051 75 V CB -0.378 31.451 31.823 0.010 0.000 0.658 75 V HN 0.233 nan 8.190 nan 0.000 0.455 76 L N -0.929 120.299 121.223 0.008 0.000 2.567 76 L HA 0.358 4.706 4.340 0.013 0.000 0.225 76 L C 1.419 178.293 176.870 0.006 0.000 1.119 76 L CA 0.584 55.429 54.840 0.009 0.000 0.871 76 L CB -0.701 41.364 42.059 0.009 0.000 1.036 76 L HN 0.552 nan 8.230 nan 0.000 0.459 77 G N 1.806 110.609 108.800 0.005 0.000 2.562 77 G HA2 -0.319 3.649 3.960 0.013 0.000 0.250 77 G HA3 -0.319 3.649 3.960 0.013 0.000 0.250 77 G C 0.693 175.595 174.900 0.003 0.000 1.269 77 G CA 0.271 45.373 45.100 0.004 0.000 0.919 77 G HN 0.441 nan 8.290 nan 0.000 0.574 78 E N 0.886 121.088 120.200 0.002 0.000 2.435 78 E HA 0.034 4.392 4.350 0.013 0.000 0.195 78 E C 1.406 178.007 176.600 0.002 0.000 1.029 78 E CA 0.428 56.829 56.400 0.001 0.000 0.865 78 E CB 0.187 29.887 29.700 0.001 0.000 0.833 78 E HN 0.735 nan 8.360 nan 0.000 0.510 84 P HA 0.177 nan 4.420 nan 0.000 0.274 84 P C -1.047 176.260 177.300 0.011 0.000 1.256 84 P CA -0.433 62.668 63.100 0.001 0.000 0.795 84 P CB 1.450 33.148 31.700 -0.004 0.000 1.038 85 S N 0.341 116.050 115.700 0.014 0.000 2.672 85 S HA 0.276 4.754 4.470 0.013 0.000 0.291 85 S C 0.985 175.608 174.600 0.038 0.000 1.145 85 S CA -0.794 57.422 58.200 0.026 0.000 1.013 85 S CB 0.292 63.507 63.200 0.025 0.000 1.017 85 S HN 0.374 nan 8.310 nan 0.000 0.487 86 L N 3.227 124.486 121.223 0.060 0.000 2.109 86 L HA -0.023 4.324 4.340 0.013 0.000 0.207 86 L C 2.012 178.982 176.870 0.167 0.000 1.086 86 L CA 1.138 56.040 54.840 0.104 0.000 0.760 86 L CB -0.337 41.807 42.059 0.142 0.000 0.910 86 L HN 0.609 nan 8.230 nan 0.000 0.437 87 E N 0.504 120.775 120.200 0.118 0.000 2.058 87 E HA -0.209 4.149 4.350 0.013 0.000 0.194 87 E C 2.218 178.877 176.600 0.099 0.000 0.997 87 E CA 1.551 58.014 56.400 0.106 0.000 0.801 87 E CB -0.483 29.251 29.700 0.057 0.000 0.746 87 E HN 0.429 nan 8.360 nan 0.000 0.450 88 A N 0.991 123.850 122.820 0.065 0.000 1.898 88 A HA -0.036 4.292 4.320 0.013 0.000 0.216 88 A C 2.370 179.980 177.584 0.044 0.000 1.181 88 A CA 1.999 54.064 52.037 0.047 0.000 0.620 88 A CB -0.882 18.135 19.000 0.029 0.000 0.819 88 A HN 0.271 nan 8.150 nan 0.000 0.442 89 A N -0.426 122.412 122.820 0.030 0.000 1.859 89 A HA -0.244 4.083 4.320 0.013 0.000 0.217 89 A C 1.965 179.533 177.584 -0.026 0.000 1.198 89 A CA 2.088 54.109 52.037 -0.027 0.000 0.629 89 A CB -1.114 17.833 19.000 -0.089 0.000 0.830 89 A HN 0.682 nan 8.150 nan 0.000 0.446 90 H N -0.696 118.386 119.070 0.020 0.000 2.421 90 H HA 0.082 4.646 4.556 0.013 0.000 0.298 90 H C 2.372 177.714 175.328 0.022 0.000 1.087 90 H CA 1.375 57.437 56.048 0.024 0.000 1.330 90 H CB -0.074 29.702 29.762 0.024 0.000 1.388 90 H HN 0.545 nan 8.280 nan 0.000 0.526 91 A N 0.157 123.060 122.820 0.138 0.000 1.898 91 A HA -0.126 4.202 4.320 0.013 0.000 0.216 91 A C 2.535 180.152 177.584 0.055 0.000 1.181 91 A CA 1.490 53.575 52.037 0.080 0.000 0.620 91 A CB -0.737 18.298 19.000 0.058 0.000 0.819 91 A HN 0.246 nan 8.150 nan 0.000 0.442 92 V N 0.177 120.116 119.914 0.043 0.000 2.295 92 V HA -0.250 3.877 4.120 0.013 0.000 0.246 92 V C 2.575 178.687 176.094 0.029 0.000 1.049 92 V CA 2.004 64.321 62.300 0.029 0.000 1.024 92 V CB -0.716 31.119 31.823 0.019 0.000 0.648 92 V HN 0.574 nan 8.190 nan 0.000 0.447 93 L N -0.431 120.812 121.223 0.033 0.000 2.093 93 L HA -0.156 4.191 4.340 0.013 0.000 0.208 93 L C 2.652 179.554 176.870 0.053 0.000 1.085 93 L CA 1.374 56.240 54.840 0.044 0.000 0.755 93 L CB -0.615 41.467 42.059 0.038 0.000 0.904 93 L HN 0.331 nan 8.230 nan 0.000 0.435 94 E N 0.784 121.024 120.200 0.067 0.000 2.070 94 E HA -0.191 4.166 4.350 0.013 0.000 0.197 94 E C 2.082 178.701 176.600 0.032 0.000 1.004 94 E CA 1.757 58.194 56.400 0.062 0.000 0.805 94 E CB -0.460 29.283 29.700 0.072 0.000 0.744 94 E HN 0.365 nan 8.360 nan 0.000 0.451 95 G N -0.383 108.432 108.800 0.025 0.000 2.426 95 G HA2 -0.100 3.868 3.960 0.013 0.000 0.214 95 G HA3 -0.100 3.868 3.960 0.013 0.000 0.214 95 G C 1.643 176.537 174.900 -0.009 0.000 1.156 95 G CA 0.292 45.398 45.100 0.010 0.000 0.802 95 G HN 0.289 nan 8.290 nan 0.000 0.534 96 L N -0.373 120.842 121.223 -0.014 0.000 2.162 96 L HA 0.162 4.510 4.340 0.013 0.000 0.205 96 L C 2.592 179.402 176.870 -0.101 0.000 1.086 96 L CA 0.209 55.015 54.840 -0.057 0.000 0.778 96 L CB -0.019 42.014 42.059 -0.043 0.000 0.928 96 L HN 0.126 nan 8.230 nan 0.000 0.446 97 L N 0.061 121.252 121.223 -0.053 0.000 2.072 97 L HA -0.067 4.280 4.340 0.013 0.000 0.205 97 L C -0.426 176.394 176.870 -0.083 0.000 1.079 97 L CA 1.846 56.647 54.840 -0.066 0.000 0.752 97 L CB -1.903 40.162 42.059 0.011 0.000 0.906 97 L HN 0.070 nan 8.230 nan 0.000 0.436 98 P HA -0.159 nan 4.420 nan 0.000 0.215 98 P C -1.271 175.989 177.300 -0.068 0.000 1.163 98 P CA 1.931 65.000 63.100 -0.052 0.000 0.894 98 P CB -1.036 30.646 31.700 -0.030 0.000 0.791 99 P HA -0.166 nan 4.420 nan 0.000 0.216 99 P C 1.459 178.705 177.300 -0.089 0.000 1.157 99 P CA 1.309 64.368 63.100 -0.068 0.000 0.880 99 P CB -0.422 31.239 31.700 -0.065 0.000 0.791 100 L N -1.992 119.145 121.223 -0.144 0.000 2.044 100 L HA -0.082 4.266 4.340 0.013 0.000 0.205 100 L C 2.285 179.080 176.870 -0.125 0.000 1.075 100 L CA 1.590 56.331 54.840 -0.164 0.000 0.747 100 L CB -1.957 39.920 42.059 -0.304 0.000 0.903 100 L HN -0.057 nan 8.230 nan 0.000 0.435 101 L N -0.244 120.904 121.223 -0.126 0.000 2.079 101 L HA -0.199 4.149 4.340 0.013 0.000 0.210 101 L C 2.501 179.309 176.870 -0.103 0.000 1.081 101 L CA 1.468 56.233 54.840 -0.125 0.000 0.752 101 L CB -0.832 41.154 42.059 -0.121 0.000 0.896 101 L HN 0.377 nan 8.230 nan 0.000 0.433 102 E N -0.711 119.440 120.200 -0.082 0.000 2.160 102 E HA -0.201 4.157 4.350 0.013 0.000 0.195 102 E C 1.727 178.288 176.600 -0.065 0.000 0.991 102 E CA 0.861 57.222 56.400 -0.065 0.000 0.810 102 E CB -0.099 29.570 29.700 -0.051 0.000 0.742 102 E HN 0.489 nan 8.360 nan 0.000 0.466 103 R N -0.186 120.272 120.500 -0.069 0.000 2.356 103 R HA 0.119 4.467 4.340 0.013 0.000 0.234 103 R C 0.835 177.092 176.300 -0.071 0.000 0.929 103 R CA 0.389 56.451 56.100 -0.064 0.000 1.084 103 R CB 0.452 30.718 30.300 -0.058 0.000 1.105 103 R HN 0.133 nan 8.270 nan 0.000 0.515 104 G N 1.307 110.050 108.800 -0.095 0.000 2.305 104 G HA2 -0.260 3.707 3.960 0.013 0.000 0.287 104 G HA3 -0.260 3.707 3.960 0.013 0.000 0.287 104 G C 0.062 174.884 174.900 -0.131 0.000 1.036 104 G CA 0.108 45.131 45.100 -0.128 0.000 0.887 104 G HN 0.177 nan 8.290 nan 0.000 0.505 105 V N 2.026 121.882 119.914 -0.097 0.000 2.465 105 V HA 0.290 4.418 4.120 0.013 0.000 0.279 105 V C 0.854 176.919 176.094 -0.048 0.000 1.045 105 V CA -0.999 61.300 62.300 -0.003 0.000 0.938 105 V CB 1.148 32.995 31.823 0.040 0.000 0.986 105 V HN 0.399 nan 8.190 nan 0.000 0.467 106 H N 3.273 122.414 119.070 0.118 0.000 2.722 106 H HA 0.309 4.873 4.556 0.013 0.000 0.328 106 H C -0.467 174.915 175.328 0.089 0.000 1.067 106 H CA -0.108 55.992 56.048 0.087 0.000 1.447 106 H CB 1.591 31.450 29.762 0.161 0.000 1.469 106 H HN 0.358 nan 8.280 nan 0.000 0.544 107 V N 2.644 122.632 119.914 0.123 0.000 2.435 107 V HA 0.470 4.598 4.120 0.013 0.000 0.290 107 V C 0.269 176.497 176.094 0.223 0.000 1.030 107 V CA -0.770 61.648 62.300 0.197 0.000 0.881 107 V CB 1.375 33.285 31.823 0.144 0.000 0.983 107 V HN 0.877 nan 8.190 nan 0.000 0.445 108 A N 4.422 127.360 122.820 0.196 0.000 2.350 108 A HA 0.865 5.193 4.320 0.013 0.000 0.324 108 A C -0.858 176.783 177.584 0.095 0.000 1.118 108 A CA -0.573 51.540 52.037 0.127 0.000 0.783 108 A CB 1.714 20.695 19.000 -0.032 0.000 1.236 108 A HN 0.666 nan 8.150 nan 0.000 0.457 109 V N 3.144 123.092 119.914 0.057 0.000 2.350 109 V HA 0.276 4.403 4.120 0.013 0.000 0.285 109 V C 0.227 176.273 176.094 -0.079 0.000 1.014 109 V CA -0.475 61.818 62.300 -0.012 0.000 0.831 109 V CB 1.159 32.952 31.823 -0.051 0.000 1.000 109 V HN 0.998 nan 8.190 nan 0.000 0.433 110 Q N 3.522 123.257 119.800 -0.107 0.000 2.313 110 Q HA 0.530 4.878 4.340 0.013 0.000 0.266 110 Q C 0.219 176.180 176.000 -0.065 0.000 0.989 110 Q CA -0.151 55.581 55.803 -0.119 0.000 0.890 110 Q CB 1.215 29.890 28.738 -0.105 0.000 1.200 110 Q HN 0.894 nan 8.270 nan 0.000 0.396 111 A N 3.118 125.901 122.820 -0.061 0.000 2.272 111 A HA 0.390 4.718 4.320 0.013 0.000 0.275 111 A C 0.262 177.828 177.584 -0.029 0.000 1.096 111 A CA -0.339 51.666 52.037 -0.053 0.000 0.822 111 A CB 0.058 19.018 19.000 -0.066 0.000 1.088 111 A HN 1.063 nan 8.150 nan 0.000 0.495 112 C N -0.629 118.656 119.300 -0.025 0.000 2.711 112 C HA 0.480 4.947 4.460 0.013 0.000 0.306 112 C C 1.323 176.318 174.990 0.009 0.000 1.479 112 C CA 0.126 59.140 59.018 -0.006 0.000 2.271 112 C CB -0.607 27.127 27.740 -0.009 0.000 2.155 112 C HN 0.865 nan 8.230 nan 0.000 0.674 113 E N -0.996 119.216 120.200 0.019 0.000 2.401 113 E HA -0.128 4.230 4.350 0.013 0.000 0.199 113 E C 1.592 178.212 176.600 0.034 0.000 1.023 113 E CA 1.573 57.986 56.400 0.022 0.000 0.859 113 E CB -0.780 28.932 29.700 0.019 0.000 0.780 113 E HN 0.885 nan 8.360 nan 0.000 0.523 114 H N 0.155 119.198 119.070 -0.044 0.000 2.491 114 H HA 0.109 4.672 4.556 0.013 0.000 0.290 114 H C 0.808 176.104 175.328 -0.052 0.000 1.050 114 H CA 0.933 56.952 56.048 -0.048 0.000 1.309 114 H CB 0.217 29.941 29.762 -0.064 0.000 1.392 114 H HN 0.109 nan 8.280 nan 0.000 0.554 115 L N 0.230 121.419 121.223 -0.057 0.000 3.017 115 L HA 0.132 4.479 4.340 0.013 0.000 0.255 115 L C 0.059 176.889 176.870 -0.067 0.000 1.247 115 L CA -0.024 54.760 54.840 -0.093 0.000 1.038 115 L CB 0.031 42.044 42.059 -0.076 0.000 1.380 115 L HN 0.276 nan 8.230 nan 0.000 0.548 116 N N 1.682 120.349 118.700 -0.056 0.000 2.681 116 N HA -0.259 4.489 4.740 0.013 0.000 0.250 116 N C 0.469 175.976 175.510 -0.004 0.000 1.133 116 N CA 0.991 54.022 53.050 -0.032 0.000 0.732 116 N CB -0.918 37.545 38.487 -0.040 0.000 1.107 116 N HN 0.464 nan 8.380 nan 0.000 0.559 117 R N -2.984 117.516 120.500 -0.000 0.000 3.872 117 R HA -0.194 4.154 4.340 0.013 0.000 0.341 117 R C 0.469 176.774 176.300 0.008 0.000 1.172 117 R CA 0.973 57.089 56.100 0.027 0.000 0.901 117 R CB -1.987 28.366 30.300 0.087 0.000 1.422 117 R HN 0.519 nan 8.270 nan 0.000 0.523 118 A N 0.590 123.396 122.820 -0.023 0.000 2.492 118 A HA 0.389 4.716 4.320 0.013 0.000 0.236 118 A C 0.286 177.829 177.584 -0.068 0.000 1.078 118 A CA 0.337 52.349 52.037 -0.041 0.000 0.773 118 A CB 0.250 19.219 19.000 -0.052 0.000 1.023 118 A HN 0.200 nan 8.150 nan 0.000 0.504 119 L N 0.823 121.998 121.223 -0.082 0.000 2.342 119 L HA 0.476 4.824 4.340 0.013 0.000 0.271 119 L C -0.230 176.622 176.870 -0.031 0.000 1.008 119 L CA -0.597 54.186 54.840 -0.094 0.000 0.818 119 L CB 1.822 43.778 42.059 -0.172 0.000 1.296 119 L HN 0.376 nan 8.230 nan 0.000 0.427 120 V N 3.288 123.190 119.914 -0.020 0.000 2.432 120 V HA 0.531 4.659 4.120 0.013 0.000 0.271 120 V C 0.028 176.206 176.094 0.140 0.000 1.046 120 V CA -0.321 61.991 62.300 0.019 0.000 0.945 120 V CB 1.174 32.916 31.823 -0.135 0.000 0.992 120 V HN 0.582 nan 8.190 nan 0.000 0.471 121 V N 2.152 122.195 119.914 0.214 0.000 3.130 121 V HA 0.694 4.822 4.120 0.013 0.000 0.310 121 V C -0.434 175.841 176.094 0.302 0.000 1.158 121 V CA -1.071 61.420 62.300 0.317 0.000 1.029 121 V CB 2.258 34.170 31.823 0.148 0.000 1.057 121 V HN 0.627 nan 8.190 nan 0.000 0.436 122 E N 1.025 121.347 120.200 0.203 0.000 2.366 122 E HA 0.243 4.601 4.350 0.013 0.000 0.266 122 E C 0.824 177.480 176.600 0.093 0.000 1.051 122 E CA -0.107 56.351 56.400 0.097 0.000 0.884 122 E CB 1.617 31.297 29.700 -0.032 0.000 1.006 122 E HN 0.758 nan 8.360 nan 0.000 0.417 123 R N 2.072 122.611 120.500 0.066 0.000 2.113 123 R HA -0.276 4.072 4.340 0.013 0.000 0.244 123 R C 1.828 178.166 176.300 0.064 0.000 1.142 123 R CA 2.312 58.445 56.100 0.056 0.000 0.953 123 R CB -0.030 30.294 30.300 0.039 0.000 0.860 123 R HN 0.428 nan 8.270 nan 0.000 0.438 124 E N -0.466 119.776 120.200 0.069 0.000 2.110 124 E HA -0.136 4.222 4.350 0.013 0.000 0.193 124 E C 1.621 178.292 176.600 0.117 0.000 0.988 124 E CA 2.173 58.625 56.400 0.087 0.000 0.804 124 E CB -0.266 29.493 29.700 0.097 0.000 0.745 124 E HN 0.339 nan 8.360 nan 0.000 0.458 125 T N 0.067 114.720 114.554 0.165 0.000 2.746 125 T HA -0.096 4.262 4.350 0.013 0.000 0.267 125 T C 1.787 176.571 174.700 0.141 0.000 1.039 125 T CA 1.456 63.650 62.100 0.157 0.000 1.142 125 T CB -0.520 68.478 68.868 0.217 0.000 0.866 125 T HN 0.372 nan 8.240 nan 0.000 0.444 126 A N 1.735 124.618 122.820 0.105 0.000 1.908 126 A HA -0.150 4.178 4.320 0.013 0.000 0.218 126 A C 2.308 179.939 177.584 0.077 0.000 1.181 126 A CA 1.782 53.871 52.037 0.086 0.000 0.627 126 A CB -0.572 18.465 19.000 0.062 0.000 0.818 126 A HN 0.396 nan 8.150 nan 0.000 0.445 127 R N -0.502 120.031 120.500 0.054 0.000 2.062 127 R HA -0.058 4.289 4.340 0.013 0.000 0.231 127 R C 2.354 178.649 176.300 -0.008 0.000 1.136 127 R CA 1.390 57.505 56.100 0.025 0.000 0.948 127 R CB -0.462 29.850 30.300 0.019 0.000 0.845 127 R HN 0.420 nan 8.270 nan 0.000 0.430 128 A N 0.022 122.819 122.820 -0.039 0.000 1.978 128 A HA -0.142 4.185 4.320 0.013 0.000 0.220 128 A C 1.430 178.834 177.584 -0.300 0.000 1.170 128 A CA 1.220 53.138 52.037 -0.197 0.000 0.636 128 A CB -0.383 18.418 19.000 -0.332 0.000 0.810 128 A HN 0.408 nan 8.150 nan 0.000 0.448 129 F N -0.823 119.066 119.950 -0.102 0.000 2.639 129 F HA 0.388 4.921 4.527 0.009 0.000 0.302 129 F C 1.609 177.389 175.800 -0.033 0.000 1.097 129 F CA 0.314 58.275 58.000 -0.066 0.000 1.294 129 F CB 0.190 39.148 39.000 -0.071 0.000 1.027 129 F HN 0.305 nan 8.300 nan 0.000 0.550 130 G N 1.152 110.001 108.800 0.082 0.000 2.249 130 G HA2 -0.289 3.678 3.960 0.013 0.000 0.273 130 G HA3 -0.289 3.678 3.960 0.013 0.000 0.273 130 G C 0.254 175.194 174.900 0.067 0.000 1.036 130 G CA -0.175 44.958 45.100 0.056 0.000 0.824 130 G HN 0.172 nan 8.290 nan 0.000 0.504 131 K N -0.080 120.367 120.400 0.079 0.000 2.237 131 K HA 0.403 4.730 4.320 0.013 0.000 0.270 131 K C 0.121 176.742 176.600 0.035 0.000 1.015 131 K CA -0.411 55.909 56.287 0.055 0.000 0.949 131 K CB 0.965 33.495 32.500 0.050 0.000 0.976 131 K HN 0.185 nan 8.250 nan 0.000 0.472 132 E N 1.892 122.107 120.200 0.024 0.000 2.167 132 E HA 0.084 4.441 4.350 0.013 0.000 0.284 132 E C -0.456 176.150 176.600 0.010 0.000 1.016 132 E CA -0.156 56.254 56.400 0.016 0.000 0.817 132 E CB 0.815 30.522 29.700 0.012 0.000 1.080 132 E HN 0.316 nan 8.360 nan 0.000 0.397 133 E N 2.033 122.238 120.200 0.009 0.000 2.373 133 E HA 0.287 4.645 4.350 0.013 0.000 0.267 133 E C -0.584 176.010 176.600 -0.011 0.000 1.032 133 E CA -0.506 55.895 56.400 0.001 0.000 0.889 133 E CB 0.748 30.451 29.700 0.005 0.000 0.984 133 E HN 0.329 nan 8.360 nan 0.000 0.425 134 V N -0.047 119.851 119.914 -0.027 0.000 3.001 134 V HA 0.809 4.937 4.120 0.013 0.000 0.314 134 V C -0.558 175.500 176.094 -0.059 0.000 1.099 134 V CA -1.030 61.249 62.300 -0.035 0.000 0.989 134 V CB 1.612 33.412 31.823 -0.038 0.000 1.040 134 V HN 0.710 nan 8.190 nan 0.000 0.434 135 A N 2.153 124.942 122.820 -0.051 0.000 2.253 135 A HA 0.872 5.199 4.320 0.013 0.000 0.316 135 A C -0.474 177.066 177.584 -0.072 0.000 1.327 135 A CA -0.430 51.569 52.037 -0.064 0.000 0.917 135 A CB 0.576 19.572 19.000 -0.007 0.000 1.162 135 A HN 1.997 nan 8.150 nan 0.000 0.535 136 V N 2.963 122.779 119.914 -0.163 0.000 3.216 136 V HA 0.568 4.695 4.120 0.013 0.000 0.273 136 V C -2.231 173.652 176.094 -0.351 0.000 1.664 136 V CA -0.755 61.475 62.300 -0.118 0.000 1.021 136 V CB 1.904 33.670 31.823 -0.096 0.000 1.250 136 V HN 0.766 nan 8.190 nan 0.000 0.463 137 F N 5.658 125.499 119.950 -0.181 0.000 2.507 137 F HA 0.678 5.214 4.527 0.014 0.000 0.328 137 F C -1.978 173.638 175.800 -0.306 0.000 1.136 137 F CA -1.657 56.112 58.000 -0.386 0.000 0.930 137 F CB 2.215 41.031 39.000 -0.308 0.000 1.166 137 F HN 0.395 nan 8.300 nan 0.000 0.436 138 P HA 0.224 nan 4.420 nan 0.000 0.275 138 P C -1.392 175.880 177.300 -0.048 0.000 1.228 138 P CA -0.048 62.943 63.100 -0.182 0.000 0.786 138 P CB 1.149 32.724 31.700 -0.208 0.000 0.927 139 H N -0.849 118.194 119.070 -0.045 0.000 2.996 139 H HA 0.446 5.010 4.556 0.013 0.000 0.368 139 H C -2.531 172.786 175.328 -0.018 0.000 1.185 139 H CA -2.143 53.891 56.048 -0.024 0.000 1.160 139 H CB 0.514 30.267 29.762 -0.016 0.000 1.820 139 H HN 0.006 nan 8.280 nan 0.000 0.547 140 P HA -0.241 nan 4.420 nan 0.000 0.220 140 P C 0.657 177.938 177.300 -0.031 0.000 1.155 140 P CA 2.072 65.184 63.100 0.019 0.000 0.880 140 P CB 0.211 31.945 31.700 0.056 0.000 0.790 141 K N -1.797 118.624 120.400 0.035 0.000 2.305 141 K HA 0.204 4.532 4.320 0.013 0.000 0.199 141 K C 0.704 177.162 176.600 -0.237 0.000 1.047 141 K CA 0.593 56.865 56.287 -0.026 0.000 0.976 141 K CB 0.247 32.837 32.500 0.150 0.000 0.765 141 K HN 0.032 nan 8.250 nan 0.000 0.474 142 A N -0.037 122.404 122.820 -0.631 0.000 2.815 142 A HA 0.588 4.916 4.320 0.013 0.000 0.318 142 A C 0.378 177.744 177.584 -0.362 0.000 1.186 142 A CA -0.067 51.706 52.037 -0.439 0.000 0.754 142 A CB 0.446 19.233 19.000 -0.355 0.000 1.151 142 A HN 0.250 nan 8.150 nan 0.000 0.452 143 G N 0.319 109.016 108.800 -0.172 0.000 2.797 143 G HA2 0.486 4.453 3.960 0.013 0.000 0.195 143 G HA3 0.486 4.453 3.960 0.013 0.000 0.195 143 G C 1.291 176.133 174.900 -0.097 0.000 1.026 143 G CA 0.890 45.915 45.100 -0.124 0.000 0.759 143 G HN 2.836 nan 8.290 nan 0.000 0.475 144 G N -0.830 107.907 108.800 -0.105 0.000 2.619 144 G HA2 0.424 4.392 3.960 0.013 0.000 0.686 144 G HA3 0.424 4.392 3.960 0.013 0.000 0.686 144 G C 0.776 175.644 174.900 -0.053 0.000 1.256 144 G CA 0.855 45.915 45.100 -0.066 0.000 0.826 144 G HN 1.798 nan 8.290 nan 0.000 0.619 145 A N 0.143 122.941 122.820 -0.036 0.000 1.970 145 A HA 0.207 4.535 4.320 0.013 0.000 0.216 145 A C 2.162 179.708 177.584 -0.063 0.000 1.170 145 A CA 2.262 54.279 52.037 -0.032 0.000 0.645 145 A CB -0.233 18.760 19.000 -0.012 0.000 0.816 145 A HN 0.861 nan 8.150 nan 0.000 0.447 146 K N -0.258 120.105 120.400 -0.061 0.000 2.062 146 K HA 0.043 4.371 4.320 0.013 0.000 0.205 146 K C 2.111 178.651 176.600 -0.101 0.000 1.051 146 K CA 1.010 57.249 56.287 -0.080 0.000 0.941 146 K CB -0.238 32.231 32.500 -0.051 0.000 0.719 146 K HN 0.362 nan 8.250 nan 0.000 0.440 147 A N 0.160 122.930 122.820 -0.084 0.000 1.969 147 A HA -0.110 4.218 4.320 0.013 0.000 0.218 147 A C 2.085 179.624 177.584 -0.075 0.000 1.169 147 A CA 1.945 53.926 52.037 -0.094 0.000 0.635 147 A CB -0.798 18.154 19.000 -0.079 0.000 0.810 147 A HN 0.339 nan 8.150 nan 0.000 0.445 148 T N 0.281 114.800 114.554 -0.058 0.000 2.737 148 T HA -0.007 4.351 4.350 0.013 0.000 0.265 148 T C 2.223 176.915 174.700 -0.013 0.000 1.038 148 T CA 1.547 63.643 62.100 -0.007 0.000 1.144 148 T CB -0.394 68.475 68.868 0.002 0.000 0.866 148 T HN 0.573 nan 8.240 nan 0.000 0.434 149 A N 1.266 124.005 122.820 -0.136 0.000 1.969 149 A HA 0.251 4.579 4.320 0.013 0.000 0.218 149 A C 2.602 180.029 177.584 -0.262 0.000 1.169 149 A CA 1.629 53.474 52.037 -0.320 0.000 0.635 149 A CB -0.947 17.667 19.000 -0.643 0.000 0.810 149 A HN 0.492 nan 8.150 nan 0.000 0.445 150 A N -1.158 121.502 122.820 -0.266 0.000 1.902 150 A HA -0.064 4.264 4.320 0.013 0.000 0.217 150 A C 2.012 179.242 177.584 -0.590 0.000 1.181 150 A CA 1.530 53.280 52.037 -0.479 0.000 0.623 150 A CB -0.717 17.947 19.000 -0.561 0.000 0.818 150 A HN 0.585 nan 8.150 nan 0.000 0.443 151 F N 0.421 120.126 119.950 -0.408 0.000 2.171 151 F HA -0.128 4.407 4.527 0.012 0.000 0.300 151 F C 1.892 177.647 175.800 -0.075 0.000 1.090 151 F CA 1.697 59.559 58.000 -0.231 0.000 1.293 151 F CB -0.105 38.834 39.000 -0.102 0.000 1.013 151 F HN 0.140 nan 8.300 nan 0.000 0.486 152 L N -0.571 120.715 121.223 0.106 0.000 2.131 152 L HA -0.089 4.259 4.340 0.013 0.000 0.206 152 L C 2.432 179.351 176.870 0.081 0.000 1.087 152 L CA 1.018 55.934 54.840 0.126 0.000 0.767 152 L CB -0.563 41.613 42.059 0.195 0.000 0.917 152 L HN -0.048 nan 8.230 nan 0.000 0.441 153 R N -0.536 120.010 120.500 0.076 0.000 2.153 153 R HA 0.040 4.388 4.340 0.013 0.000 0.218 153 R C 0.814 177.262 176.300 0.248 0.000 1.072 153 R CA 0.333 56.530 56.100 0.161 0.000 0.990 153 R CB -0.220 30.188 30.300 0.181 0.000 0.889 153 R HN 0.150 nan 8.270 nan 0.000 0.452 154 F N 0.829 120.742 119.950 -0.061 0.000 2.480 154 F HA -0.010 4.524 4.527 0.012 0.000 0.319 154 F C 2.277 178.017 175.800 -0.100 0.000 1.230 154 F CA -0.508 57.439 58.000 -0.088 0.000 1.285 154 F CB 0.497 39.419 39.000 -0.131 0.000 1.208 154 F HN -0.056 nan 8.300 nan 0.000 0.579 155 R N 0.544 121.100 120.500 0.093 0.000 2.057 155 R HA -0.076 4.271 4.340 0.013 0.000 0.224 155 R C -0.169 176.130 176.300 -0.001 0.000 1.136 155 R CA 1.483 57.595 56.100 0.020 0.000 0.968 155 R CB 0.002 30.294 30.300 -0.014 0.000 0.863 155 R HN 0.655 nan 8.270 nan 0.000 0.433 156 D N 1.164 121.563 120.400 -0.002 0.000 2.735 156 D HA 0.250 4.898 4.640 0.013 0.000 0.291 156 D C -2.623 173.662 176.300 -0.025 0.000 1.205 156 D CA -2.111 51.878 54.000 -0.018 0.000 0.777 156 D CB 1.258 42.061 40.800 0.004 0.000 1.234 156 D HN 0.111 nan 8.370 nan 0.000 0.520 157 P HA 0.198 nan 4.420 nan 0.000 0.275 157 P C -0.522 176.711 177.300 -0.112 0.000 1.228 157 P CA -0.416 62.584 63.100 -0.165 0.000 0.786 157 P CB 2.159 33.488 31.700 -0.620 0.000 0.927 158 V N 3.773 123.711 119.914 0.040 0.000 3.078 158 V HA 0.428 4.556 4.120 0.013 0.000 0.311 158 V C -0.425 175.733 176.094 0.107 0.000 1.138 158 V CA -1.015 61.335 62.300 0.083 0.000 1.007 158 V CB 2.451 34.305 31.823 0.051 0.000 1.045 158 V HN 0.437 nan 8.190 nan 0.000 0.432 159 M N 4.701 124.332 119.600 0.051 0.000 2.264 159 M HA 0.573 5.060 4.480 0.013 0.000 0.352 159 M C -0.556 175.739 176.300 -0.010 0.000 1.173 159 M CA -0.475 54.827 55.300 0.004 0.000 1.075 159 M CB 1.128 33.678 32.600 -0.082 0.000 1.621 159 M HN 0.583 nan 8.290 nan 0.000 0.457 160 V N 0.414 120.321 119.914 -0.011 0.000 2.823 160 V HA 0.482 4.609 4.120 0.013 0.000 0.312 160 V C 0.859 176.941 176.094 -0.020 0.000 1.072 160 V CA -0.740 61.554 62.300 -0.011 0.000 0.937 160 V CB 1.899 33.722 31.823 0.001 0.000 1.013 160 V HN 0.991 nan 8.190 nan 0.000 0.430 161 E N 2.519 122.712 120.200 -0.011 0.000 2.118 161 E HA -0.061 4.297 4.350 0.013 0.000 0.195 161 E C 0.837 177.443 176.600 0.011 0.000 0.992 161 E CA 1.686 58.083 56.400 -0.006 0.000 0.804 161 E CB 0.182 29.882 29.700 -0.001 0.000 0.741 161 E HN 1.177 nan 8.360 nan 0.000 0.458 162 S N -2.477 113.232 115.700 0.014 0.000 2.669 162 S HA 0.202 4.679 4.470 0.013 0.000 0.266 162 S C -0.025 174.583 174.600 0.014 0.000 1.149 162 S CA -0.872 57.356 58.200 0.046 0.000 0.842 162 S CB 0.217 63.471 63.200 0.090 0.000 1.160 162 S HN 0.110 nan 8.310 nan 0.000 0.487 163 L N 0.569 121.814 121.223 0.037 0.000 2.667 163 L HA 0.446 4.794 4.340 0.013 0.000 0.232 163 L C 0.366 177.242 176.870 0.010 0.000 1.138 163 L CA -0.165 54.661 54.840 -0.023 0.000 0.921 163 L CB -0.779 41.231 42.059 -0.082 0.000 1.180 163 L HN 0.900 nan 8.230 nan 0.000 0.487 164 K N 0.652 121.074 120.400 0.038 0.000 3.071 164 K HA -0.240 4.087 4.320 0.013 0.000 0.265 164 K C 0.681 177.288 176.600 0.013 0.000 1.060 164 K CA 0.432 56.736 56.287 0.027 0.000 0.767 164 K CB -1.493 31.028 32.500 0.035 0.000 1.241 164 K HN 0.480 nan 8.250 nan 0.000 0.486 165 A N 0.115 122.943 122.820 0.013 0.000 2.610 165 A HA -0.304 4.024 4.320 0.013 0.000 0.299 165 A C 0.888 178.445 177.584 -0.045 0.000 1.487 165 A CA 1.802 53.828 52.037 -0.018 0.000 0.743 165 A CB -1.243 17.735 19.000 -0.035 0.000 1.070 165 A HN 0.645 nan 8.150 nan 0.000 0.439 166 Q N -0.907 118.850 119.800 -0.072 0.000 2.217 166 Q HA 0.437 4.784 4.340 0.013 0.000 0.217 166 Q C 0.948 176.768 176.000 -0.301 0.000 0.844 166 Q CA 0.411 56.138 55.803 -0.127 0.000 0.957 166 Q CB 0.716 29.440 28.738 -0.024 0.000 1.127 166 Q HN 1.242 nan 8.270 nan 0.000 0.503 167 A N 0.518 123.199 122.820 -0.233 0.000 2.483 167 A HA -0.002 4.326 4.320 0.013 0.000 0.238 167 A C 0.233 177.660 177.584 -0.261 0.000 1.070 167 A CA 0.067 51.966 52.037 -0.230 0.000 0.770 167 A CB 0.181 19.102 19.000 -0.132 0.000 1.008 167 A HN 0.331 nan 8.150 nan 0.000 0.497 168 H N 1.304 120.463 119.070 0.148 0.000 2.547 168 H HA 0.246 4.809 4.556 0.012 0.000 0.272 168 H C 1.058 176.628 175.328 0.404 0.000 0.971 168 H CA 1.056 57.273 56.048 0.280 0.000 1.245 168 H CB 0.608 30.575 29.762 0.340 0.000 1.440 168 H HN 0.809 nan 8.280 nan 0.000 0.540 169 G N -1.131 107.919 108.800 0.416 0.000 2.600 169 G HA2 0.497 4.465 3.960 0.013 0.000 0.293 169 G HA3 0.497 4.465 3.960 0.013 0.000 0.293 169 G C -0.946 173.844 174.900 -0.182 0.000 1.408 169 G CA -0.084 45.263 45.100 0.413 0.000 0.782 169 G HN 0.438 nan 8.290 nan 0.000 0.482 170 G N -1.426 107.105 108.800 -0.450 0.000 2.349 170 G HA2 0.593 4.561 3.960 0.013 0.000 0.294 170 G HA3 0.593 4.561 3.960 0.013 0.000 0.294 170 G C -1.467 173.041 174.900 -0.654 0.000 1.380 170 G CA -0.754 43.649 45.100 -1.161 0.000 0.811 170 G HN 0.683 nan 8.290 nan 0.000 0.519 171 M N 0.573 119.882 119.600 -0.485 0.000 2.518 171 M HA 0.433 4.920 4.480 0.013 0.000 0.300 171 M C -1.852 174.392 176.300 -0.093 0.000 1.175 171 M CA -0.793 54.408 55.300 -0.165 0.000 0.890 171 M CB 2.795 35.381 32.600 -0.023 0.000 1.710 171 M HN 0.524 nan 8.290 nan 0.000 0.453 172 D N 3.059 123.428 120.400 -0.051 0.000 2.440 172 D HA 0.461 5.108 4.640 0.013 0.000 0.239 172 D C -1.379 174.915 176.300 -0.009 0.000 1.084 172 D CA -0.239 53.745 54.000 -0.027 0.000 0.843 172 D CB 0.899 41.683 40.800 -0.027 0.000 1.097 172 D HN 0.531 nan 8.370 nan 0.000 0.531 173 I N 3.670 124.238 120.570 -0.003 0.000 2.347 173 I HA 0.435 4.612 4.170 0.013 0.000 0.283 173 I C 1.057 177.175 176.117 0.001 0.000 1.058 173 I CA -0.446 60.856 61.300 0.004 0.000 1.202 173 I CB 1.278 39.283 38.000 0.009 0.000 1.386 173 I HN 0.732 nan 8.210 nan 0.000 0.475 174 G N 3.735 112.535 108.800 0.001 0.000 2.145 174 G HA2 -0.082 3.886 3.960 0.013 0.000 0.145 174 G HA3 -0.082 3.886 3.960 0.013 0.000 0.145 174 G C 0.745 175.643 174.900 -0.003 0.000 1.017 174 G CA -0.285 44.814 45.100 -0.001 0.000 0.682 174 G HN 1.165 nan 8.290 nan 0.000 0.504 175 G N -1.407 107.390 108.800 -0.005 0.000 2.221 175 G HA2 -0.026 3.942 3.960 0.013 0.000 0.265 175 G HA3 -0.026 3.942 3.960 0.013 0.000 0.265 175 G C 1.429 176.324 174.900 -0.009 0.000 1.041 175 G CA 1.538 46.634 45.100 -0.008 0.000 0.807 175 G HN 2.147 nan 8.290 nan 0.000 0.502 176 V N -2.590 117.319 119.914 -0.008 0.000 3.406 176 V HA 0.624 4.751 4.120 0.013 0.000 0.263 176 V C 1.173 177.262 176.094 -0.008 0.000 1.172 176 V CA 0.856 63.152 62.300 -0.006 0.000 1.140 176 V CB -0.408 31.413 31.823 -0.002 0.000 0.784 176 V HN 1.183 nan 8.190 nan 0.000 0.467 177 L N -0.277 120.938 121.223 -0.014 0.000 0.699 177 L HA -0.136 4.212 4.340 0.013 0.000 0.365 177 L C 0.167 177.028 176.870 -0.015 0.000 1.004 177 L CA 0.681 55.506 54.840 -0.025 0.000 1.219 177 L CB -0.525 41.513 42.059 -0.034 0.000 0.401 177 L HN 0.554 nan 8.230 nan 0.000 0.241 178 I N -2.012 118.539 120.570 -0.031 0.000 4.620 178 I HA 0.288 4.465 4.170 0.013 0.000 0.347 178 I C 1.571 177.638 176.117 -0.084 0.000 1.302 178 I CA 0.460 61.765 61.300 0.008 0.000 1.277 178 I CB 0.882 38.887 38.000 0.008 0.000 1.566 178 I HN 0.585 nan 8.210 nan 0.000 0.547 179 G N 3.317 112.049 108.800 -0.114 0.000 2.450 179 G HA2 -0.214 3.754 3.960 0.013 0.000 0.220 179 G HA3 -0.214 3.754 3.960 0.013 0.000 0.220 179 G C 1.626 176.414 174.900 -0.188 0.000 1.130 179 G CA 1.418 46.444 45.100 -0.124 0.000 0.760 179 G HN 0.467 nan 8.290 nan 0.000 0.557 180 M N 0.431 119.841 119.600 -0.316 0.000 2.279 180 M HA -0.026 4.461 4.480 0.013 0.000 0.264 180 M C 1.641 177.690 176.300 -0.418 0.000 1.062 180 M CA 1.318 56.392 55.300 -0.376 0.000 1.099 180 M CB -1.482 30.857 32.600 -0.435 0.000 1.394 180 M HN 0.193 nan 8.290 nan 0.000 0.426 181 H N 0.905 119.929 119.070 -0.077 0.000 2.551 181 H HA 0.443 5.007 4.556 0.014 0.000 0.266 181 H C 0.464 175.725 175.328 -0.111 0.000 0.977 181 H CA 0.073 56.064 56.048 -0.095 0.000 1.163 181 H CB -0.041 29.656 29.762 -0.109 0.000 1.381 181 H HN 0.374 nan 8.280 nan 0.000 0.581 182 L N 2.265 123.458 121.223 -0.050 0.000 2.325 182 L HA 0.297 4.645 4.340 0.013 0.000 0.279 182 L C 0.993 177.824 176.870 -0.065 0.000 1.054 182 L CA -0.852 53.952 54.840 -0.061 0.000 0.804 182 L CB 1.576 43.599 42.059 -0.061 0.000 1.200 182 L HN 0.095 nan 8.230 nan 0.000 0.436 183 R N 1.951 122.406 120.500 -0.075 0.000 2.560 183 R HA 0.455 4.803 4.340 0.013 0.000 0.270 183 R C -2.658 173.625 176.300 -0.028 0.000 1.074 183 R CA -1.700 54.368 56.100 -0.054 0.000 1.140 183 R CB -0.003 30.255 30.300 -0.071 0.000 1.073 183 R HN 0.211 nan 8.270 nan 0.000 0.527 184 P HA -0.005 nan 4.420 nan 0.000 0.268 184 P C -0.941 176.363 177.300 0.006 0.000 1.205 184 P CA -0.174 62.920 63.100 -0.010 0.000 0.771 184 P CB 0.793 32.491 31.700 -0.005 0.000 0.858 185 V N 2.941 122.855 119.914 -0.000 0.000 2.417 185 V HA 0.542 4.669 4.120 0.013 0.000 0.291 185 V C 0.381 176.452 176.094 -0.039 0.000 1.024 185 V CA -0.823 61.465 62.300 -0.020 0.000 0.861 185 V CB 1.307 33.118 31.823 -0.020 0.000 0.985 185 V HN 0.630 nan 8.190 nan 0.000 0.436 186 A N 4.858 127.651 122.820 -0.046 0.000 2.388 186 A HA 0.690 5.017 4.320 0.013 0.000 0.257 186 A C -0.444 177.100 177.584 -0.067 0.000 1.095 186 A CA -0.244 51.757 52.037 -0.060 0.000 0.791 186 A CB 0.656 19.623 19.000 -0.055 0.000 1.029 186 A HN 0.739 nan 8.150 nan 0.000 0.489 187 V N 5.058 124.917 119.914 -0.091 0.000 2.482 187 V HA 0.317 4.445 4.120 0.013 0.000 0.295 187 V C -2.494 173.557 176.094 -0.071 0.000 1.026 187 V CA -1.482 60.766 62.300 -0.087 0.000 0.856 187 V CB 1.706 33.459 31.823 -0.116 0.000 1.001 187 V HN 0.797 nan 8.190 nan 0.000 0.424 188 P HA 0.258 nan 4.420 nan 0.000 0.268 188 P C -0.778 176.521 177.300 -0.002 0.000 1.205 188 P CA -0.047 63.047 63.100 -0.010 0.000 0.771 188 P CB 0.657 32.352 31.700 -0.010 0.000 0.858 189 L N 3.777 125.024 121.223 0.041 0.000 2.319 189 L HA 0.374 4.722 4.340 0.013 0.000 0.281 189 L C 0.488 177.401 176.870 0.071 0.000 1.005 189 L CA -0.830 54.044 54.840 0.056 0.000 0.828 189 L CB 1.210 43.340 42.059 0.119 0.000 1.227 189 L HN 0.237 nan 8.230 nan 0.000 0.415 190 R N 5.211 125.738 120.500 0.045 0.000 2.316 190 R HA 0.451 4.798 4.340 0.013 0.000 0.314 190 R C -0.637 175.700 176.300 0.061 0.000 1.069 190 R CA -0.214 55.913 56.100 0.045 0.000 0.959 190 R CB 0.626 30.942 30.300 0.027 0.000 0.987 190 R HN 0.526 nan 8.270 nan 0.000 0.446 191 L N 0.830 122.097 121.223 0.074 0.000 2.313 191 L HA 0.247 4.595 4.340 0.013 0.000 0.268 191 L C 1.766 178.672 176.870 0.059 0.000 1.010 191 L CA -0.501 54.389 54.840 0.083 0.000 0.814 191 L CB 1.786 43.914 42.059 0.115 0.000 1.304 191 L HN 0.649 nan 8.230 nan 0.000 0.441 192 S N -0.156 115.577 115.700 0.054 0.000 2.368 192 S HA -0.064 4.413 4.470 0.013 0.000 0.225 192 S C 0.767 175.391 174.600 0.040 0.000 1.030 192 S CA 0.241 58.466 58.200 0.041 0.000 0.999 192 S CB -0.438 62.784 63.200 0.038 0.000 0.844 192 S HN 0.300 nan 8.310 nan 0.000 0.459 193 V N 3.809 123.751 119.914 0.047 0.000 2.421 193 V HA 0.159 4.286 4.120 0.013 0.000 0.271 193 V C 1.311 177.430 176.094 0.042 0.000 1.031 193 V CA -0.011 62.315 62.300 0.042 0.000 1.032 193 V CB 0.116 31.968 31.823 0.048 0.000 1.009 193 V HN 0.453 nan 8.190 nan 0.000 0.477 194 R N 3.384 123.903 120.500 0.032 0.000 2.290 194 R HA 0.300 4.648 4.340 0.013 0.000 0.197 194 R C 0.189 176.504 176.300 0.024 0.000 0.913 194 R CA 0.125 56.242 56.100 0.029 0.000 1.040 194 R CB 0.546 30.860 30.300 0.023 0.000 0.992 194 R HN 0.542 nan 8.270 nan 0.000 0.500 195 K N 0.805 121.219 120.400 0.024 0.000 2.536 195 K HA 0.477 4.804 4.320 0.013 0.000 0.269 195 K C -1.061 175.551 176.600 0.021 0.000 0.965 195 K CA -0.754 55.545 56.287 0.020 0.000 0.860 195 K CB 2.643 35.153 32.500 0.016 0.000 1.423 195 K HN -0.175 nan 8.250 nan 0.000 0.438 196 I N 2.284 122.865 120.570 0.019 0.000 2.411 196 I HA 0.237 4.414 4.170 0.013 0.000 0.284 196 I C 0.896 177.023 176.117 0.016 0.000 1.012 196 I CA 0.063 61.375 61.300 0.019 0.000 1.119 196 I CB 0.438 38.450 38.000 0.020 0.000 1.261 196 I HN 1.002 nan 8.210 nan 0.000 0.448 197 G N 7.178 115.987 108.800 0.016 0.000 2.611 197 G HA2 -0.268 3.699 3.960 0.013 0.000 0.301 197 G HA3 -0.268 3.699 3.960 0.013 0.000 0.301 197 G C 0.612 175.519 174.900 0.012 0.000 1.233 197 G CA 0.186 45.294 45.100 0.014 0.000 0.993 197 G HN 0.617 nan 8.290 nan 0.000 0.553 198 E N 1.288 121.495 120.200 0.010 0.000 2.489 198 E HA 0.393 4.751 4.350 0.013 0.000 0.193 198 E C 1.366 177.971 176.600 0.008 0.000 1.057 198 E CA 0.703 57.108 56.400 0.009 0.000 0.866 198 E CB 0.134 29.838 29.700 0.007 0.000 0.916 198 E HN 0.911 nan 8.360 nan 0.000 0.500 199 A N 1.639 124.464 122.820 0.009 0.000 2.366 199 A HA 0.266 4.593 4.320 0.013 0.000 0.272 199 A C 0.277 177.867 177.584 0.009 0.000 1.135 199 A CA -0.373 51.669 52.037 0.008 0.000 0.804 199 A CB 0.802 19.807 19.000 0.007 0.000 1.064 199 A HN 0.067 nan 8.150 nan 0.000 0.499 200 V N 4.454 124.373 119.914 0.008 0.000 2.585 200 V HA 0.344 4.472 4.120 0.013 0.000 0.296 200 V C -0.157 175.944 176.094 0.011 0.000 1.035 200 V CA -0.206 62.099 62.300 0.009 0.000 1.084 200 V CB 0.703 32.530 31.823 0.006 0.000 0.953 200 V HN 0.848 nan 8.190 nan 0.000 0.483 201 L N 7.986 129.219 121.223 0.016 0.000 2.275 201 L HA 0.582 4.930 4.340 0.013 0.000 0.288 201 L C -0.702 176.181 176.870 0.021 0.000 1.046 201 L CA 0.096 54.948 54.840 0.019 0.000 0.805 201 L CB 1.030 43.106 42.059 0.028 0.000 1.193 201 L HN 0.665 nan 8.230 nan 0.000 0.426 202 L N 6.049 127.280 121.223 0.012 0.000 2.325 202 L HA 0.825 5.172 4.340 0.013 0.000 0.281 202 L C -0.190 176.686 176.870 0.011 0.000 1.004 202 L CA -0.672 54.175 54.840 0.013 0.000 0.823 202 L CB 1.502 43.561 42.059 -0.000 0.000 1.236 202 L HN 0.776 nan 8.230 nan 0.000 0.415 203 A N 2.909 125.758 122.820 0.047 0.000 2.337 203 A HA 0.967 5.294 4.320 0.013 0.000 0.329 203 A C -0.576 177.087 177.584 0.131 0.000 1.146 203 A CA -0.399 51.684 52.037 0.077 0.000 0.800 203 A CB 1.733 20.849 19.000 0.194 0.000 1.220 203 A HN 0.791 nan 8.150 nan 0.000 0.472 204 A N 1.894 124.807 122.820 0.155 0.000 2.475 204 A HA 0.764 5.092 4.320 0.013 0.000 0.301 204 A C -0.328 177.351 177.584 0.157 0.000 1.059 204 A CA -0.595 51.505 52.037 0.104 0.000 0.710 204 A CB 1.224 20.221 19.000 -0.005 0.000 1.288 204 A HN 1.084 nan 8.150 nan 0.000 0.408 205 K N -0.381 119.933 120.400 -0.143 0.000 2.354 205 K HA 0.893 5.220 4.320 0.013 0.000 0.238 205 K C -0.369 175.983 176.600 -0.414 0.000 1.068 205 K CA -0.318 55.576 56.287 -0.654 0.000 0.925 205 K CB 1.537 33.108 32.500 -1.548 0.000 1.286 205 K HN 0.731 nan 8.250 nan 0.000 0.500 206 T N -1.875 112.414 114.554 -0.442 0.000 2.896 206 T HA 0.639 4.997 4.350 0.013 0.000 0.297 206 T C -0.898 173.765 174.700 -0.063 0.000 1.108 206 T CA -1.144 60.885 62.100 -0.119 0.000 1.004 206 T CB 1.623 70.515 68.868 0.040 0.000 1.159 206 T HN 0.924 nan 8.240 nan 0.000 0.499 207 R N -0.183 120.314 120.500 -0.005 0.000 2.710 207 R HA 0.671 5.019 4.340 0.013 0.000 0.270 207 R C -3.457 172.873 176.300 0.050 0.000 1.021 207 R CA -2.027 54.099 56.100 0.044 0.000 0.889 207 R CB 0.502 30.804 30.300 0.004 0.000 1.243 207 R HN 0.372 nan 8.270 nan 0.000 0.464 208 P HA 0.052 nan 4.420 nan 0.000 0.269 208 P C -0.903 176.424 177.300 0.045 0.000 1.215 208 P CA -0.231 62.907 63.100 0.063 0.000 0.780 208 P CB 0.486 32.231 31.700 0.075 0.000 0.898 209 K N 1.884 122.308 120.400 0.040 0.000 2.489 209 K HA 0.073 4.401 4.320 0.013 0.000 0.278 209 K C -0.065 176.569 176.600 0.056 0.000 1.000 209 K CA 0.004 56.310 56.287 0.033 0.000 1.012 209 K CB -0.069 32.448 32.500 0.029 0.000 0.903 209 K HN 0.407 nan 8.250 nan 0.000 0.485 210 L N 3.981 125.225 121.223 0.036 0.000 2.315 210 L HA 0.169 4.517 4.340 0.013 0.000 0.283 210 L C 0.181 177.122 176.870 0.118 0.000 1.089 210 L CA -0.527 54.352 54.840 0.066 0.000 0.833 210 L CB 0.532 42.513 42.059 -0.131 0.000 1.170 210 L HN 0.426 nan 8.230 nan 0.000 0.442 211 V N 0.460 120.516 119.914 0.237 0.000 3.126 211 V HA 1.079 5.206 4.120 0.013 0.000 0.314 211 V C 0.123 176.344 176.094 0.212 0.000 1.138 211 V CA -0.208 62.192 62.300 0.167 0.000 1.034 211 V CB 1.517 33.396 31.823 0.093 0.000 1.075 211 V HN 0.950 nan 8.190 nan 0.000 0.442 212 G N -0.208 108.664 108.800 0.121 0.000 2.675 212 G HA2 0.422 4.390 3.960 0.013 0.000 0.686 212 G HA3 0.422 4.390 3.960 0.013 0.000 0.686 212 G C 0.084 175.054 174.900 0.116 0.000 1.215 212 G CA -0.061 45.091 45.100 0.087 0.000 0.777 212 G HN 1.983 nan 8.290 nan 0.000 0.638 213 G N -0.228 108.612 108.800 0.067 0.000 2.485 213 G HA2 0.655 4.623 3.960 0.013 0.000 0.260 213 G HA3 0.655 4.623 3.960 0.013 0.000 0.260 213 G C 1.676 176.623 174.900 0.078 0.000 1.459 213 G CA 1.099 46.236 45.100 0.062 0.000 1.060 213 G HN 2.113 nan 8.290 nan 0.000 0.546 214 A N -0.911 121.942 122.820 0.055 0.000 2.024 214 A HA -0.059 4.269 4.320 0.013 0.000 0.220 214 A C 2.306 179.922 177.584 0.053 0.000 1.164 214 A CA 1.449 53.519 52.037 0.056 0.000 0.643 214 A CB -0.252 18.770 19.000 0.037 0.000 0.806 214 A HN 0.549 nan 8.150 nan 0.000 0.451 215 R N -0.687 119.833 120.500 0.033 0.000 2.300 215 R HA 0.325 4.673 4.340 0.013 0.000 0.199 215 R C 0.808 177.101 176.300 -0.012 0.000 0.920 215 R CA 0.307 56.416 56.100 0.014 0.000 1.046 215 R CB -0.105 30.196 30.300 0.002 0.000 0.984 215 R HN 0.450 nan 8.270 nan 0.000 0.493 216 A N 1.389 124.201 122.820 -0.013 0.000 2.366 216 A HA 0.427 4.755 4.320 0.013 0.000 0.249 216 A C 0.325 177.770 177.584 -0.231 0.000 1.084 216 A CA -0.425 51.528 52.037 -0.140 0.000 0.794 216 A CB 0.583 19.490 19.000 -0.156 0.000 1.034 216 A HN 0.082 nan 8.150 nan 0.000 0.491 217 V N -2.018 117.604 119.914 -0.486 0.000 3.102 217 V HA 0.716 4.843 4.120 0.013 0.000 0.312 217 V C -0.628 174.958 176.094 -0.846 0.000 1.135 217 V CA -0.592 61.456 62.300 -0.421 0.000 1.022 217 V CB 1.477 33.212 31.823 -0.147 0.000 1.056 217 V HN 0.819 nan 8.190 nan 0.000 0.436 218 Y N 0.472 120.772 120.300 -0.001 0.000 2.588 218 Y HA 0.486 5.036 4.550 0.000 0.000 0.247 218 Y C 1.005 176.907 175.900 0.002 0.000 1.157 218 Y CA 0.249 58.349 58.100 0.001 0.000 1.215 218 Y CB 0.695 39.156 38.460 0.002 0.000 1.245 218 Y HN 0.947 nan 8.280 nan 0.000 0.534 219 T N -3.928 110.659 114.554 0.055 0.000 2.896 219 T HA 0.347 4.705 4.350 0.013 0.000 0.297 219 T C 0.624 175.327 174.700 0.005 0.000 1.108 219 T CA -0.970 61.156 62.100 0.043 0.000 1.004 219 T CB 2.614 71.513 68.868 0.052 0.000 1.159 219 T HN 0.095 nan 8.240 nan 0.000 0.499 220 R N 0.232 120.736 120.500 0.006 0.000 2.120 220 R HA -0.086 4.261 4.340 0.013 0.000 0.234 220 R C 1.609 177.908 176.300 -0.002 0.000 1.123 220 R CA 1.761 57.859 56.100 -0.004 0.000 0.975 220 R CB -0.274 30.026 30.300 -0.000 0.000 0.866 220 R HN 0.771 nan 8.270 nan 0.000 0.446 221 E N 0.551 120.756 120.200 0.007 0.000 2.051 221 E HA -0.184 4.173 4.350 0.013 0.000 0.192 221 E C 1.862 178.467 176.600 0.008 0.000 0.991 221 E CA 1.377 57.783 56.400 0.010 0.000 0.799 221 E CB -0.135 29.575 29.700 0.016 0.000 0.748 221 E HN 0.305 nan 8.360 nan 0.000 0.449 222 E N 0.164 120.370 120.200 0.009 0.000 2.150 222 E HA -0.147 4.211 4.350 0.013 0.000 0.193 222 E C 2.020 178.613 176.600 -0.012 0.000 0.985 222 E CA 0.680 57.083 56.400 0.005 0.000 0.814 222 E CB -0.274 29.434 29.700 0.014 0.000 0.752 222 E HN 0.344 nan 8.360 nan 0.000 0.466 223 M N 0.236 119.820 119.600 -0.027 0.000 2.086 223 M HA -0.185 4.302 4.480 0.013 0.000 0.261 223 M C 1.764 178.051 176.300 -0.021 0.000 1.067 223 M CA 1.225 56.500 55.300 -0.042 0.000 1.116 223 M CB 0.018 32.587 32.600 -0.052 0.000 1.348 223 M HN 0.063 nan 8.290 nan 0.000 0.407 224 L N 0.907 122.125 121.223 -0.008 0.000 2.079 224 L HA -0.208 4.140 4.340 0.013 0.000 0.210 224 L C 2.295 179.174 176.870 0.015 0.000 1.081 224 L CA 1.779 56.621 54.840 0.004 0.000 0.752 224 L CB -1.189 40.874 42.059 0.006 0.000 0.896 224 L HN 0.291 nan 8.230 nan 0.000 0.433 225 K N -0.474 119.935 120.400 0.015 0.000 2.057 225 K HA -0.194 4.134 4.320 0.013 0.000 0.207 225 K C 2.134 178.754 176.600 0.033 0.000 1.049 225 K CA 1.139 57.440 56.287 0.023 0.000 0.931 225 K CB -0.177 32.335 32.500 0.020 0.000 0.714 225 K HN 0.079 nan 8.250 nan 0.000 0.440 226 K N 0.807 121.221 120.400 0.024 0.000 2.209 226 K HA -0.077 4.251 4.320 0.013 0.000 0.204 226 K C 1.872 178.519 176.600 0.080 0.000 1.048 226 K CA 0.667 56.976 56.287 0.038 0.000 0.940 226 K CB -0.132 32.367 32.500 -0.003 0.000 0.729 226 K HN -0.021 nan 8.250 nan 0.000 0.451 227 L N 1.126 122.385 121.223 0.059 0.000 2.072 227 L HA -0.093 4.254 4.340 0.013 0.000 0.205 227 L C 1.669 178.618 176.870 0.132 0.000 1.079 227 L CA 1.723 56.623 54.840 0.101 0.000 0.752 227 L CB -0.770 41.318 42.059 0.049 0.000 0.906 227 L HN 0.249 nan 8.230 nan 0.000 0.436 228 E N -0.529 119.718 120.200 0.078 0.000 2.058 228 E HA -0.259 4.099 4.350 0.013 0.000 0.194 228 E C 1.942 178.581 176.600 0.064 0.000 0.997 228 E CA 1.331 57.766 56.400 0.059 0.000 0.801 228 E CB -0.072 29.650 29.700 0.037 0.000 0.746 228 E HN 0.337 nan 8.360 nan 0.000 0.450 229 E N 0.039 120.284 120.200 0.076 0.000 2.209 229 E HA -0.101 4.257 4.350 0.013 0.000 0.196 229 E C 0.393 177.049 176.600 0.093 0.000 0.993 229 E CA 0.602 57.045 56.400 0.071 0.000 0.819 229 E CB -0.122 29.625 29.700 0.079 0.000 0.745 229 E HN 0.082 nan 8.360 nan 0.000 0.477 230 F N 0.000 119.947 119.950 -0.005 0.000 2.286 230 F HA 0.000 4.537 4.527 0.016 0.000 0.279 230 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 230 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 230 F HN 0.000 nan 8.300 nan 0.000 0.574