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 2p78_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAM EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 E N 4.786 125.039 120.200 0.089 0.000 2.328 2 E HA 0.385 4.735 4.350 -0.000 0.000 0.265 2 E C -1.742 174.918 176.600 0.101 0.000 1.057 2 E CA 0.170 56.618 56.400 0.079 0.000 0.916 2 E CB 0.585 30.362 29.700 0.128 0.000 0.993 2 E HN 0.556 nan 8.360 nan 0.000 0.446 3 L N 5.147 126.380 121.223 0.017 0.000 2.385 3 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 3 L C -1.124 175.688 176.870 -0.097 0.000 0.990 3 L CA -0.987 53.865 54.840 0.021 0.000 0.821 3 L CB 1.335 43.368 42.059 -0.044 0.000 1.279 3 L HN 0.603 nan 8.230 nan 0.000 0.412 4 W N 4.477 125.723 121.300 -0.090 0.000 2.291 4 W HA 0.526 5.186 4.660 -0.000 0.000 0.312 4 W C -0.557 175.842 176.519 -0.201 0.000 1.061 4 W CA -0.269 56.995 57.345 -0.135 0.000 1.296 4 W CB 1.071 30.429 29.460 -0.170 0.000 1.223 4 W HN 0.203 nan 8.180 nan 0.000 0.421 5 L N 5.279 126.470 121.223 -0.053 0.000 2.261 5 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 5 L C -0.170 176.649 176.870 -0.085 0.000 1.059 5 L CA -0.903 53.882 54.840 -0.092 0.000 0.816 5 L CB 0.040 42.039 42.059 -0.099 0.000 1.191 5 L HN 0.004 nan 8.230 nan 0.000 0.431 6 V N 3.852 123.667 119.914 -0.165 0.000 2.370 6 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 6 V C 0.305 176.350 176.094 -0.082 0.000 1.023 6 V CA -0.641 61.567 62.300 -0.153 0.000 0.857 6 V CB 1.629 33.216 31.823 -0.394 0.000 0.985 6 V HN 0.709 nan 8.190 nan 0.000 0.443 7 R N 3.483 123.945 120.500 -0.063 0.000 2.265 7 R HA 0.326 4.666 4.340 -0.000 0.000 0.314 7 R C 0.257 176.494 176.300 -0.105 0.000 1.053 7 R CA -0.634 55.388 56.100 -0.131 0.000 0.931 7 R CB 0.499 30.712 30.300 -0.144 0.000 1.024 7 R HN 1.001 nan 8.270 nan 0.000 0.457 8 H N 1.866 120.928 119.070 -0.012 0.000 2.913 8 H HA 0.181 4.736 4.556 -0.000 0.000 0.365 8 H C 0.583 175.928 175.328 0.030 0.000 1.155 8 H CA 0.035 56.088 56.048 0.009 0.000 1.417 8 H CB 0.214 29.933 29.762 -0.071 0.000 1.386 8 H HN 0.723 nan 8.280 nan 0.000 0.614 9 G N 0.466 109.423 108.800 0.261 0.000 2.716 9 G HA2 0.183 4.143 3.960 -0.000 0.000 0.251 9 G HA3 0.183 4.143 3.960 -0.000 0.000 0.251 9 G C -0.509 174.553 174.900 0.270 0.000 1.224 9 G CA -0.314 44.897 45.100 0.186 0.000 0.891 9 G HN 0.996 nan 8.290 nan 0.000 0.561 10 E N -1.361 118.934 120.200 0.158 0.000 2.390 10 E HA 0.452 4.801 4.350 -0.000 0.000 0.261 10 E C 0.357 177.035 176.600 0.129 0.000 1.076 10 E CA -0.277 56.217 56.400 0.157 0.000 0.905 10 E CB 0.774 30.535 29.700 0.102 0.000 0.984 10 E HN 0.512 nan 8.360 nan 0.000 0.427 11 T N -0.535 114.101 114.554 0.137 0.000 2.883 11 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 11 T C 1.061 175.824 174.700 0.104 0.000 1.041 11 T CA -0.981 61.161 62.100 0.070 0.000 1.007 11 T CB 0.554 69.434 68.868 0.021 0.000 1.220 11 T HN 0.489 nan 8.240 nan 0.000 0.552 12 L N -1.004 120.267 121.223 0.080 0.000 2.131 12 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 12 L C 2.264 179.326 176.870 0.321 0.000 1.092 12 L CA 1.219 56.155 54.840 0.160 0.000 0.759 12 L CB -0.401 41.743 42.059 0.142 0.000 0.903 12 L HN 0.662 nan 8.230 nan 0.000 0.435 13 W N 0.564 121.897 121.300 0.055 0.000 2.519 13 W HA -0.075 4.585 4.660 -0.000 0.000 0.266 13 W C 2.231 178.783 176.519 0.055 0.000 1.253 13 W CA 0.506 57.883 57.345 0.054 0.000 1.274 13 W CB -1.158 28.340 29.460 0.062 0.000 1.114 13 W HN 0.253 nan 8.180 nan 0.000 0.596 14 N N 0.123 118.993 118.700 0.284 0.000 2.188 14 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 14 N C 1.880 177.460 175.510 0.117 0.000 1.018 14 N CA 1.843 55.000 53.050 0.179 0.000 0.858 14 N CB -0.237 38.348 38.487 0.163 0.000 0.989 14 N HN 0.197 nan 8.380 nan 0.000 0.426 15 R N 0.653 121.227 120.500 0.123 0.000 2.210 15 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 15 R C 1.244 177.591 176.300 0.078 0.000 1.010 15 R CA 0.838 56.990 56.100 0.085 0.000 1.008 15 R CB -0.018 30.329 30.300 0.080 0.000 0.923 15 R HN 0.210 nan 8.270 nan 0.000 0.469 16 E N 0.729 120.991 120.200 0.104 0.000 2.358 16 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 16 E C 0.250 176.860 176.600 0.017 0.000 1.010 16 E CA 0.510 56.945 56.400 0.059 0.000 0.856 16 E CB 0.248 29.990 29.700 0.070 0.000 0.795 16 E HN 0.648 nan 8.360 nan 0.000 0.504 17 G N 2.134 110.956 108.800 0.036 0.000 2.256 17 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.272 17 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.272 17 G C -0.258 174.631 174.900 -0.020 0.000 1.076 17 G CA 0.189 45.304 45.100 0.026 0.000 0.882 17 G HN 0.099 nan 8.290 nan 0.000 0.497 18 R N -0.928 119.515 120.500 -0.094 0.000 2.664 18 R HA 0.604 4.944 4.340 -0.000 0.000 0.286 18 R C 0.746 176.948 176.300 -0.164 0.000 0.967 18 R CA -1.066 54.864 56.100 -0.284 0.000 0.933 18 R CB 1.324 31.129 30.300 -0.825 0.000 1.146 18 R HN 0.209 nan 8.270 nan 0.000 0.468 19 L N 3.470 124.525 121.223 -0.281 0.000 2.534 19 L HA 0.055 4.395 4.340 -0.000 0.000 0.271 19 L C -0.376 176.487 176.870 -0.012 0.000 1.178 19 L CA -0.019 54.569 54.840 -0.421 0.000 0.907 19 L CB 0.078 41.526 42.059 -1.018 0.000 1.164 19 L HN 0.296 nan 8.230 nan 0.000 0.482 20 L N 4.183 125.595 121.223 0.315 0.000 2.318 20 L HA 0.602 4.942 4.340 -0.000 0.000 0.277 20 L C 0.246 177.505 176.870 0.648 0.000 1.008 20 L CA 0.315 55.519 54.840 0.608 0.000 0.846 20 L CB 1.205 43.590 42.059 0.543 0.000 1.220 20 L HN 0.533 nan 8.230 nan 0.000 0.423 21 G N 3.026 112.232 108.800 0.676 0.000 2.487 21 G HA2 0.033 3.993 3.960 -0.000 0.000 0.212 21 G HA3 0.033 3.993 3.960 -0.000 0.000 0.212 21 G C -0.087 175.078 174.900 0.441 0.000 1.988 21 G CA 0.072 45.451 45.100 0.465 0.000 0.724 21 G HN 0.581 nan 8.290 nan 0.000 0.755 22 W N 2.211 123.582 121.300 0.117 0.000 3.290 22 W HA 0.387 5.047 4.660 -0.000 0.000 0.287 22 W C 0.540 177.054 176.519 -0.008 0.000 1.288 22 W CA -0.687 56.639 57.345 -0.032 0.000 1.725 22 W CB -0.741 28.587 29.460 -0.219 0.000 1.103 22 W HN -0.046 nan 8.180 nan 0.000 0.670 23 T N 1.425 116.137 114.554 0.263 0.000 2.784 23 T HA -0.077 4.273 4.350 -0.000 0.000 0.291 23 T C 0.010 174.680 174.700 -0.051 0.000 0.942 23 T CA 0.209 62.355 62.100 0.077 0.000 1.161 23 T CB 0.545 69.406 68.868 -0.013 0.000 0.885 23 T HN -0.174 nan 8.240 nan 0.000 0.534 24 D N 4.298 124.653 120.400 -0.075 0.000 2.671 24 D HA 0.143 4.783 4.640 -0.000 0.000 0.228 24 D C 0.132 176.334 176.300 -0.162 0.000 1.102 24 D CA -0.117 53.819 54.000 -0.106 0.000 1.044 24 D CB -0.464 40.282 40.800 -0.089 0.000 1.113 24 D HN 0.454 nan 8.370 nan 0.000 0.480 25 L N 2.387 123.471 121.223 -0.231 0.000 2.417 25 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 25 L C -1.610 175.147 176.870 -0.189 0.000 1.158 25 L CA -1.530 53.148 54.840 -0.270 0.000 0.819 25 L CB 0.623 42.438 42.059 -0.406 0.000 1.112 25 L HN 0.158 nan 8.230 nan 0.000 0.458 26 P HA 0.259 nan 4.420 nan 0.000 0.278 26 P C -0.791 176.451 177.300 -0.096 0.000 1.266 26 P CA -0.655 62.377 63.100 -0.114 0.000 0.807 26 P CB 1.123 32.770 31.700 -0.087 0.000 1.094 27 L N 0.503 121.683 121.223 -0.072 0.000 2.436 27 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 27 L C 1.663 178.523 176.870 -0.017 0.000 1.168 27 L CA -0.227 54.592 54.840 -0.034 0.000 0.815 27 L CB 0.300 42.348 42.059 -0.020 0.000 1.109 27 L HN 0.510 nan 8.230 nan 0.000 0.462 28 T N -1.245 113.314 114.554 0.008 0.000 2.770 28 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 28 T C 1.124 175.832 174.700 0.013 0.000 0.981 28 T CA -0.151 61.956 62.100 0.013 0.000 0.955 28 T CB 1.265 70.151 68.868 0.030 0.000 1.060 28 T HN 0.621 nan 8.240 nan 0.000 0.531 29 A N -0.016 122.812 122.820 0.013 0.000 1.933 29 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 29 A C 2.258 179.853 177.584 0.018 0.000 1.175 29 A CA 1.937 53.981 52.037 0.012 0.000 0.628 29 A CB -1.197 17.809 19.000 0.011 0.000 0.814 29 A HN 0.947 nan 8.150 nan 0.000 0.444 30 E N 0.176 120.391 120.200 0.025 0.000 2.106 30 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 30 E C 1.978 178.601 176.600 0.038 0.000 0.984 30 E CA 1.458 57.877 56.400 0.031 0.000 0.806 30 E CB -0.844 28.877 29.700 0.034 0.000 0.750 30 E HN 0.390 nan 8.360 nan 0.000 0.458 31 G N 0.379 109.205 108.800 0.043 0.000 2.422 31 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 31 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 31 G C 1.451 176.377 174.900 0.045 0.000 1.146 31 G CA 0.843 45.976 45.100 0.056 0.000 0.769 31 G HN 0.348 nan 8.290 nan 0.000 0.547 32 E N 0.407 120.623 120.200 0.026 0.000 2.072 32 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 32 E C 2.953 179.567 176.600 0.023 0.000 0.985 32 E CA 0.642 57.052 56.400 0.017 0.000 0.801 32 E CB -0.150 29.552 29.700 0.004 0.000 0.750 32 E HN 0.405 nan 8.360 nan 0.000 0.452 33 A N 1.287 124.122 122.820 0.024 0.000 1.902 33 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 33 A C 2.052 179.658 177.584 0.036 0.000 1.181 33 A CA 1.484 53.536 52.037 0.026 0.000 0.623 33 A CB -0.484 18.530 19.000 0.024 0.000 0.818 33 A HN 0.177 nan 8.150 nan 0.000 0.443 34 Q N -0.709 119.117 119.800 0.044 0.000 2.084 34 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 34 Q C 2.426 178.466 176.000 0.068 0.000 0.978 34 Q CA 1.469 57.304 55.803 0.054 0.000 0.844 34 Q CB -0.400 28.374 28.738 0.060 0.000 0.898 34 Q HN 0.701 nan 8.270 nan 0.000 0.426 35 A N 1.181 124.042 122.820 0.068 0.000 1.902 35 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 35 A C 1.975 179.604 177.584 0.075 0.000 1.181 35 A CA 1.300 53.385 52.037 0.081 0.000 0.623 35 A CB -0.385 18.645 19.000 0.050 0.000 0.818 35 A HN 0.212 nan 8.150 nan 0.000 0.443 36 R N -1.017 119.512 120.500 0.048 0.000 2.120 36 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 36 R C 2.438 178.765 176.300 0.045 0.000 1.123 36 R CA 1.369 57.491 56.100 0.037 0.000 0.975 36 R CB -0.300 30.012 30.300 0.019 0.000 0.866 36 R HN 0.580 nan 8.270 nan 0.000 0.446 37 R N 1.172 121.701 120.500 0.049 0.000 2.148 37 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 37 R C 1.946 178.282 176.300 0.061 0.000 1.103 37 R CA 0.939 57.067 56.100 0.047 0.000 0.983 37 R CB -0.113 30.213 30.300 0.044 0.000 0.874 37 R HN 0.190 nan 8.270 nan 0.000 0.451 38 L N 0.650 121.926 121.223 0.090 0.000 2.376 38 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 38 L C 2.450 179.398 176.870 0.130 0.000 1.133 38 L CA 0.955 55.865 54.840 0.116 0.000 0.816 38 L CB -0.279 41.884 42.059 0.172 0.000 0.933 38 L HN 0.197 nan 8.230 nan 0.000 0.449 39 K N 0.711 121.177 120.400 0.110 0.000 2.152 39 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 39 K C 1.663 178.279 176.600 0.026 0.000 1.048 39 K CA 1.415 57.748 56.287 0.077 0.000 0.933 39 K CB -0.181 32.333 32.500 0.024 0.000 0.721 39 K HN 0.317 nan 8.250 nan 0.000 0.447 40 G N -1.411 107.402 108.800 0.021 0.000 3.314 40 G HA2 0.258 4.218 3.960 -0.000 0.000 0.238 40 G HA3 0.258 4.218 3.960 -0.000 0.000 0.238 40 G C 0.645 175.544 174.900 -0.003 0.000 1.184 40 G CA 0.323 45.424 45.100 0.001 0.000 0.806 40 G HN 0.359 nan 8.290 nan 0.000 0.536 41 A N -0.343 122.475 122.820 -0.004 0.000 1.977 41 A HA 0.497 4.817 4.320 -0.000 0.000 0.197 41 A C 0.745 178.235 177.584 -0.156 0.000 1.554 41 A CA -0.132 51.883 52.037 -0.036 0.000 1.037 41 A CB 0.200 19.205 19.000 0.009 0.000 1.083 41 A HN 0.197 nan 8.150 nan 0.000 0.471 42 L N 2.842 123.983 121.223 -0.136 0.000 2.380 42 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 42 L C -2.013 174.723 176.870 -0.222 0.000 1.138 42 L CA -1.732 52.913 54.840 -0.324 0.000 0.832 42 L CB 0.471 42.482 42.059 -0.080 0.000 1.124 42 L HN 0.240 nan 8.230 nan 0.000 0.454 43 P HA 0.055 nan 4.420 nan 0.000 0.274 43 P C -0.432 176.883 177.300 0.024 0.000 1.231 43 P CA -0.553 62.418 63.100 -0.214 0.000 0.790 43 P CB 1.011 32.544 31.700 -0.278 0.000 0.951 44 S N 2.526 118.243 115.700 0.029 0.000 4.175 44 S HA 0.244 4.714 4.470 -0.000 0.000 0.193 44 S C 0.446 175.130 174.600 0.140 0.000 1.373 44 S CA -0.544 57.699 58.200 0.071 0.000 0.908 44 S CB -1.315 61.844 63.200 -0.069 0.000 1.547 44 S HN 0.276 nan 8.310 nan 0.000 0.440 45 L N 0.664 122.028 121.223 0.234 0.000 2.376 45 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 45 L C -2.294 174.705 176.870 0.215 0.000 1.035 45 L CA -3.129 51.818 54.840 0.178 0.000 0.800 45 L CB 0.207 42.357 42.059 0.151 0.000 1.290 45 L HN 0.140 nan 8.230 nan 0.000 0.462 46 P HA 0.087 nan 4.420 nan 0.000 0.265 46 P C -1.141 176.218 177.300 0.098 0.000 1.193 46 P CA 0.086 63.249 63.100 0.105 0.000 0.765 46 P CB 0.665 32.441 31.700 0.127 0.000 0.823 47 A N 3.345 126.160 122.820 -0.008 0.000 2.324 47 A HA 0.785 5.105 4.320 -0.000 0.000 0.330 47 A C -1.009 176.430 177.584 -0.242 0.000 1.165 47 A CA -0.350 51.704 52.037 0.028 0.000 0.813 47 A CB 0.453 19.587 19.000 0.224 0.000 1.197 47 A HN 0.402 nan 8.150 nan 0.000 0.484 48 F N 0.286 120.366 119.950 0.218 0.000 2.588 48 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 48 F C 0.476 176.425 175.800 0.248 0.000 1.069 48 F CA -0.251 57.907 58.000 0.262 0.000 0.931 48 F CB 2.650 41.829 39.000 0.299 0.000 1.260 48 F HN 0.594 nan 8.300 nan 0.000 0.465 49 S N 0.502 116.431 115.700 0.381 0.000 2.550 49 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 49 S C -0.942 173.745 174.600 0.144 0.000 1.145 49 S CA -0.654 57.696 58.200 0.250 0.000 0.852 49 S CB 1.546 64.849 63.200 0.173 0.000 1.119 49 S HN 0.818 nan 8.310 nan 0.000 0.465 50 S N 1.307 117.070 115.700 0.106 0.000 2.573 50 S HA 0.109 4.579 4.470 -0.000 0.000 0.277 50 S C 0.995 175.617 174.600 0.037 0.000 1.346 50 S CA 0.542 58.794 58.200 0.088 0.000 1.034 50 S CB 0.298 63.670 63.200 0.287 0.000 0.879 50 S HN 0.797 nan 8.310 nan 0.000 0.528 51 D N 3.293 123.673 120.400 -0.034 0.000 2.349 51 D HA -0.011 4.629 4.640 -0.000 0.000 0.224 51 D C 0.567 176.817 176.300 -0.085 0.000 1.029 51 D CA 0.109 54.064 54.000 -0.076 0.000 0.879 51 D CB -0.402 40.321 40.800 -0.129 0.000 0.906 51 D HN 0.478 nan 8.370 nan 0.000 0.528 52 L N 0.821 122.014 121.223 -0.050 0.000 2.426 52 L HA 0.012 4.352 4.340 -0.000 0.000 0.271 52 L C 1.794 178.629 176.870 -0.058 0.000 1.169 52 L CA -0.766 54.042 54.840 -0.054 0.000 0.836 52 L CB 0.868 42.940 42.059 0.022 0.000 1.112 52 L HN -0.072 nan 8.230 nan 0.000 0.465 53 L N 3.895 125.066 121.223 -0.086 0.000 2.010 53 L HA -0.271 4.069 4.340 -0.000 0.000 0.219 53 L C 2.872 179.672 176.870 -0.116 0.000 1.077 53 L CA 2.103 56.885 54.840 -0.097 0.000 0.773 53 L CB -0.576 41.424 42.059 -0.099 0.000 0.892 53 L HN 0.767 nan 8.230 nan 0.000 0.436 54 R N -0.580 119.823 120.500 -0.160 0.000 2.127 54 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 54 R C 1.989 178.176 176.300 -0.188 0.000 1.134 54 R CA 1.477 57.436 56.100 -0.234 0.000 0.975 54 R CB -1.049 28.963 30.300 -0.480 0.000 0.865 54 R HN 0.443 nan 8.270 nan 0.000 0.447 55 A N 1.746 124.472 122.820 -0.156 0.000 1.874 55 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 55 A C 2.268 179.796 177.584 -0.093 0.000 1.189 55 A CA 0.794 52.785 52.037 -0.077 0.000 0.615 55 A CB -0.328 18.628 19.000 -0.074 0.000 0.830 55 A HN 0.282 nan 8.150 nan 0.000 0.443 56 R N -0.947 119.495 120.500 -0.097 0.000 2.091 56 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 56 R C 2.430 178.630 176.300 -0.167 0.000 1.136 56 R CA 1.737 57.760 56.100 -0.127 0.000 0.959 56 R CB -0.275 29.968 30.300 -0.094 0.000 0.856 56 R HN 0.403 nan 8.270 nan 0.000 0.437 57 R N 0.500 120.921 120.500 -0.132 0.000 2.092 57 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 57 R C 1.920 178.141 176.300 -0.132 0.000 1.119 57 R CA 1.892 57.922 56.100 -0.116 0.000 0.970 57 R CB -0.685 29.562 30.300 -0.088 0.000 0.864 57 R HN 0.096 nan 8.270 nan 0.000 0.440 58 T N 0.216 114.690 114.554 -0.133 0.000 2.777 58 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 58 T C 1.755 176.246 174.700 -0.348 0.000 1.040 58 T CA 1.431 63.467 62.100 -0.107 0.000 1.141 58 T CB -0.463 68.434 68.868 0.049 0.000 0.868 58 T HN 0.414 nan 8.240 nan 0.000 0.444 59 A N 1.390 123.751 122.820 -0.765 0.000 1.883 59 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 59 A C 2.214 179.516 177.584 -0.470 0.000 1.186 59 A CA 2.049 53.259 52.037 -1.378 0.000 0.624 59 A CB -0.657 17.619 19.000 -1.206 0.000 0.822 59 A HN 0.632 nan 8.150 nan 0.000 0.444 60 E N -0.165 119.872 120.200 -0.272 0.000 2.051 60 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 60 E C 1.911 178.462 176.600 -0.081 0.000 0.991 60 E CA 1.141 57.463 56.400 -0.130 0.000 0.799 60 E CB -0.233 29.401 29.700 -0.109 0.000 0.748 60 E HN 0.605 nan 8.360 nan 0.000 0.449 61 L N 0.319 121.496 121.223 -0.077 0.000 2.191 61 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 61 L C 2.375 179.251 176.870 0.010 0.000 1.103 61 L CA 0.798 55.620 54.840 -0.031 0.000 0.769 61 L CB -0.259 41.788 42.059 -0.021 0.000 0.908 61 L HN 0.215 nan 8.230 nan 0.000 0.438 62 A N -0.539 122.311 122.820 0.051 0.000 2.238 62 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 62 A C 1.672 179.361 177.584 0.175 0.000 1.177 62 A CA 0.758 52.918 52.037 0.205 0.000 0.804 62 A CB -0.314 18.935 19.000 0.415 0.000 0.823 62 A HN 0.506 nan 8.150 nan 0.000 0.482 63 G N -2.244 106.568 108.800 0.020 0.000 2.131 63 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 63 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 63 G C -0.116 174.565 174.900 -0.365 0.000 0.990 63 G CA 0.107 45.095 45.100 -0.187 0.000 0.671 63 G HN 0.340 nan 8.290 nan 0.000 0.521 64 F N 0.000 119.901 119.950 -0.083 0.000 2.575 64 F HA 0.783 5.310 4.527 -0.000 0.000 0.330 64 F C 0.734 176.469 175.800 -0.107 0.000 1.056 64 F CA -0.641 57.323 58.000 -0.061 0.000 0.964 64 F CB 2.348 41.364 39.000 0.026 0.000 1.258 64 F HN 0.039 nan 8.300 nan 0.000 0.484 65 S N 3.128 118.904 115.700 0.126 0.000 2.542 65 S HA 0.458 4.928 4.470 -0.000 0.000 0.245 65 S C -2.751 171.865 174.600 0.028 0.000 1.325 65 S CA -1.370 56.845 58.200 0.025 0.000 1.176 65 S CB -0.075 63.120 63.200 -0.008 0.000 1.045 65 S HN 0.320 nan 8.310 nan 0.000 0.481 66 P HA 0.383 nan 4.420 nan 0.000 0.282 66 P C -0.850 176.433 177.300 -0.028 0.000 1.249 66 P CA -0.646 62.457 63.100 0.005 0.000 0.806 66 P CB 0.661 32.398 31.700 0.062 0.000 0.984 67 R N 1.613 122.063 120.500 -0.084 0.000 2.347 67 R HA 0.338 4.678 4.340 -0.000 0.000 0.304 67 R C 0.087 176.511 176.300 0.207 0.000 1.072 67 R CA -0.458 55.664 56.100 0.036 0.000 0.980 67 R CB 0.095 30.447 30.300 0.087 0.000 0.986 67 R HN 0.460 nan 8.270 nan 0.000 0.448 68 L N 4.089 125.318 121.223 0.009 0.000 2.326 68 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 68 L C -0.667 176.072 176.870 -0.219 0.000 1.092 68 L CA -0.338 54.492 54.840 -0.016 0.000 0.810 68 L CB 0.407 42.414 42.059 -0.087 0.000 1.153 68 L HN 0.538 nan 8.230 nan 0.000 0.439 69 Y N 2.500 122.798 120.300 -0.003 0.000 2.332 69 Y HA 0.255 4.805 4.550 0.000 0.000 0.325 69 Y C -1.899 173.895 175.900 -0.176 0.000 1.054 69 Y CA -1.368 56.686 58.100 -0.077 0.000 1.119 69 Y CB 1.877 40.244 38.460 -0.155 0.000 1.168 69 Y HN 0.398 nan 8.280 nan 0.000 0.439 70 P HA -0.105 nan 4.420 nan 0.000 0.225 70 P C 0.675 177.907 177.300 -0.112 0.000 1.148 70 P CA 1.250 64.262 63.100 -0.147 0.000 0.779 70 P CB 0.429 32.019 31.700 -0.183 0.000 0.780 71 E N -0.832 119.320 120.200 -0.080 0.000 2.333 71 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 71 E C 1.387 177.835 176.600 -0.253 0.000 1.007 71 E CA 0.725 57.050 56.400 -0.126 0.000 0.845 71 E CB -0.694 28.949 29.700 -0.096 0.000 0.766 71 E HN 0.290 nan 8.360 nan 0.000 0.507 72 L N 0.437 121.473 121.223 -0.312 0.000 2.592 72 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 72 L C 0.565 177.470 176.870 0.058 0.000 1.127 72 L CA -0.173 54.532 54.840 -0.225 0.000 0.884 72 L CB 0.112 42.003 42.059 -0.280 0.000 1.065 72 L HN -0.041 nan 8.230 nan 0.000 0.457 73 R N 0.742 121.257 120.500 0.025 0.000 2.738 73 R HA 0.049 4.389 4.340 -0.000 0.000 0.268 73 R C 0.393 176.743 176.300 0.082 0.000 1.062 73 R CA -0.316 55.770 56.100 -0.023 0.000 1.158 73 R CB 0.538 30.712 30.300 -0.209 0.000 1.046 73 R HN -0.055 nan 8.270 nan 0.000 0.493 74 E N 1.638 121.638 120.200 -0.334 0.000 2.410 74 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 74 E C -0.242 176.304 176.600 -0.089 0.000 1.194 74 E CA -0.189 56.123 56.400 -0.147 0.000 0.955 74 E CB 0.467 30.007 29.700 -0.267 0.000 0.988 74 E HN 0.443 nan 8.360 nan 0.000 0.461 75 I N 2.268 122.411 120.570 -0.712 0.000 2.813 75 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 75 I C -0.153 175.509 176.117 -0.758 0.000 1.196 75 I CA -0.119 60.601 61.300 -0.967 0.000 1.421 75 I CB 0.361 37.474 38.000 -1.479 0.000 1.365 75 I HN 0.591 nan 8.210 nan 0.000 0.591 76 H N 7.363 125.873 119.070 -0.932 0.000 2.782 76 H HA 0.188 4.744 4.556 -0.000 0.000 0.285 76 H C -0.180 174.704 175.328 -0.740 0.000 1.093 76 H CA -0.381 54.932 56.048 -1.224 0.000 1.410 76 H CB 0.420 29.064 29.762 -1.863 0.000 1.439 76 H HN 0.493 nan 8.280 nan 0.000 0.469 77 F N 3.381 123.160 119.950 -0.284 0.000 2.811 77 F HA 0.124 4.651 4.527 0.000 0.000 0.301 77 F C 2.083 177.636 175.800 -0.411 0.000 1.151 77 F CA 0.791 58.653 58.000 -0.231 0.000 1.412 77 F CB -0.399 38.597 39.000 -0.006 0.000 1.113 77 F HN 0.890 nan 8.300 nan 0.000 0.579 78 G N 1.174 109.537 108.800 -0.727 0.000 2.634 78 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.309 78 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.309 78 G C 1.397 176.191 174.900 -0.178 0.000 1.265 78 G CA 0.565 45.304 45.100 -0.601 0.000 0.998 78 G HN 0.563 nan 8.290 nan 0.000 0.551 79 A N -0.582 122.153 122.820 -0.140 0.000 2.216 79 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 79 A C 2.308 179.855 177.584 -0.061 0.000 1.160 79 A CA 2.120 54.114 52.037 -0.071 0.000 0.725 79 A CB -0.364 18.587 19.000 -0.080 0.000 0.784 79 A HN 0.609 nan 8.150 nan 0.000 0.472 80 M N -0.041 119.524 119.600 -0.057 0.000 2.428 80 M HA 0.100 4.580 4.480 -0.000 0.000 0.239 80 M C -0.287 175.984 176.300 -0.048 0.000 1.121 80 M CA 0.039 55.298 55.300 -0.068 0.000 1.019 80 M CB 0.148 32.712 32.600 -0.059 0.000 1.485 80 M HN 0.179 nan 8.290 nan 0.000 0.484 81 E N 1.311 121.558 120.200 0.079 0.000 2.452 81 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 81 E C 1.161 177.764 176.600 0.005 0.000 0.987 81 E CA 1.049 57.561 56.400 0.187 0.000 0.926 81 E CB 0.558 30.468 29.700 0.349 0.000 0.934 81 E HN 0.588 nan 8.360 nan 0.000 0.452 82 G N 2.143 110.794 108.800 -0.248 0.000 2.205 82 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 82 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 82 G C 0.508 175.028 174.900 -0.634 0.000 0.980 82 G CA 0.278 44.785 45.100 -0.988 0.000 0.632 82 G HN 0.812 nan 8.290 nan 0.000 0.533 83 A N 0.374 122.966 122.820 -0.379 0.000 2.477 83 A HA 0.624 4.944 4.320 -0.000 0.000 0.246 83 A C 0.792 178.216 177.584 -0.268 0.000 1.078 83 A CA -0.012 51.856 52.037 -0.281 0.000 0.770 83 A CB 0.251 19.116 19.000 -0.225 0.000 1.011 83 A HN 0.904 nan 8.150 nan 0.000 0.494 84 L N 3.196 124.296 121.223 -0.206 0.000 2.455 84 L HA -0.046 4.294 4.340 -0.000 0.000 0.272 84 L C 1.480 178.314 176.870 -0.060 0.000 1.174 84 L CA -0.199 54.563 54.840 -0.131 0.000 0.869 84 L CB 0.592 42.586 42.059 -0.108 0.000 1.130 84 L HN 1.042 nan 8.230 nan 0.000 0.474 85 W N 3.994 125.195 121.300 -0.165 0.000 2.342 85 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 85 W C 1.757 178.225 176.519 -0.086 0.000 1.213 85 W CA 1.990 59.256 57.345 -0.131 0.000 1.251 85 W CB 0.220 29.617 29.460 -0.105 0.000 1.136 85 W HN 0.846 nan 8.180 nan 0.000 0.526 86 E N -0.043 120.117 120.200 -0.066 0.000 2.204 86 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 86 E C 1.942 178.430 176.600 -0.187 0.000 0.990 86 E CA 2.049 58.368 56.400 -0.135 0.000 0.821 86 E CB -0.192 29.495 29.700 -0.023 0.000 0.750 86 E HN 0.253 nan 8.360 nan 0.000 0.477 87 T N -1.551 112.903 114.554 -0.167 0.000 3.081 87 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 87 T C 1.015 175.620 174.700 -0.158 0.000 1.100 87 T CA -0.349 61.667 62.100 -0.140 0.000 1.038 87 T CB -0.102 68.703 68.868 -0.105 0.000 0.962 87 T HN -0.007 nan 8.240 nan 0.000 0.516 88 L N 2.772 123.846 121.223 -0.249 0.000 2.540 88 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 88 L C 0.769 177.571 176.870 -0.115 0.000 1.212 88 L CA -0.048 54.670 54.840 -0.205 0.000 0.893 88 L CB 0.229 42.043 42.059 -0.409 0.000 1.138 88 L HN 0.354 nan 8.230 nan 0.000 0.491 89 D N 5.471 125.933 120.400 0.104 0.000 2.443 89 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 89 D C -1.515 174.733 176.300 -0.086 0.000 1.136 89 D CA -1.213 52.803 54.000 0.026 0.000 0.879 89 D CB 1.644 42.485 40.800 0.068 0.000 1.195 89 D HN 0.274 nan 8.370 nan 0.000 0.443 90 P HA -0.203 nan 4.420 nan 0.000 0.218 90 P C 1.199 178.413 177.300 -0.144 0.000 1.152 90 P CA 1.680 64.700 63.100 -0.134 0.000 0.857 90 P CB -0.048 31.590 31.700 -0.104 0.000 0.787 91 R N -2.096 118.267 120.500 -0.229 0.000 2.189 91 R HA -0.100 4.240 4.340 -0.000 0.000 0.218 91 R C 1.631 177.798 176.300 -0.222 0.000 1.074 91 R CA 1.159 57.109 56.100 -0.249 0.000 0.991 91 R CB -1.093 29.014 30.300 -0.320 0.000 0.883 91 R HN 0.162 nan 8.270 nan 0.000 0.457 92 Y N 1.572 121.869 120.300 -0.006 0.000 2.206 92 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 92 Y C 2.297 178.118 175.900 -0.133 0.000 1.123 92 Y CA 0.622 58.728 58.100 0.011 0.000 1.142 92 Y CB -0.278 38.191 38.460 0.016 0.000 1.006 92 Y HN -0.091 nan 8.280 nan 0.000 0.518 93 K N 0.462 120.812 120.400 -0.082 0.000 2.020 93 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 93 K C 1.967 178.582 176.600 0.026 0.000 1.050 93 K CA 2.005 58.172 56.287 -0.200 0.000 0.929 93 K CB -0.299 31.984 32.500 -0.361 0.000 0.714 93 K HN 0.429 nan 8.250 nan 0.000 0.443 94 E N 0.050 120.253 120.200 0.005 0.000 2.085 94 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 94 E C 1.965 178.619 176.600 0.090 0.000 0.994 94 E CA 1.138 57.566 56.400 0.048 0.000 0.801 94 E CB -0.073 29.634 29.700 0.011 0.000 0.743 94 E HN 0.341 nan 8.360 nan 0.000 0.453 95 A N 0.854 123.730 122.820 0.094 0.000 1.877 95 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 95 A C 2.157 179.822 177.584 0.134 0.000 1.186 95 A CA 1.051 53.172 52.037 0.140 0.000 0.620 95 A CB -0.609 18.531 19.000 0.233 0.000 0.822 95 A HN 0.151 nan 8.150 nan 0.000 0.443 96 L N -0.595 120.664 121.223 0.061 0.000 2.093 96 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 96 L C 2.529 179.560 176.870 0.268 0.000 1.085 96 L CA 0.827 55.720 54.840 0.088 0.000 0.755 96 L CB -0.439 41.647 42.059 0.045 0.000 0.904 96 L HN 0.379 nan 8.230 nan 0.000 0.435 97 L N -0.126 121.250 121.223 0.255 0.000 2.056 97 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 97 L C 2.712 179.708 176.870 0.210 0.000 1.078 97 L CA 1.321 56.298 54.840 0.229 0.000 0.749 97 L CB -0.468 41.714 42.059 0.205 0.000 0.901 97 L HN 0.381 nan 8.230 nan 0.000 0.433 98 R N -0.955 119.666 120.500 0.202 0.000 2.299 98 R HA -0.098 4.242 4.340 -0.000 0.000 0.197 98 R C 0.422 176.909 176.300 0.313 0.000 0.971 98 R CA -0.052 56.166 56.100 0.197 0.000 1.030 98 R CB -0.266 30.120 30.300 0.144 0.000 0.932 98 R HN 0.052 nan 8.270 nan 0.000 0.477 99 F N 1.396 121.413 119.950 0.112 0.000 3.071 99 F HA -0.274 4.253 4.527 -0.000 0.000 0.295 99 F C -0.724 175.169 175.800 0.155 0.000 0.919 99 F CA 1.543 59.625 58.000 0.138 0.000 1.050 99 F CB -1.176 37.906 39.000 0.136 0.000 1.040 99 F HN 0.554 nan 8.300 nan 0.000 0.692 100 Q N -0.124 119.759 119.800 0.139 0.000 2.545 100 Q HA 0.498 4.838 4.340 -0.000 0.000 0.273 100 Q C 0.355 176.435 176.000 0.133 0.000 0.975 100 Q CA -0.152 55.715 55.803 0.107 0.000 0.876 100 Q CB 2.009 30.823 28.738 0.126 0.000 1.472 100 Q HN 1.113 nan 8.270 nan 0.000 0.389 101 G N 2.298 111.174 108.800 0.127 0.000 2.248 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 101 G C -1.155 173.896 174.900 0.251 0.000 1.082 101 G CA 0.399 45.588 45.100 0.148 0.000 0.863 101 G HN 0.448 nan 8.290 nan 0.000 0.495 102 F N 1.451 121.440 119.950 0.066 0.000 2.499 102 F HA 0.693 5.219 4.527 -0.000 0.000 0.333 102 F C -0.558 175.301 175.800 0.098 0.000 1.138 102 F CA -1.856 56.210 58.000 0.110 0.000 0.945 102 F CB 1.673 40.727 39.000 0.090 0.000 1.181 102 F HN 0.200 nan 8.300 nan 0.000 0.435 103 H N 7.483 126.228 119.070 -0.542 0.000 2.808 103 H HA 0.382 4.938 4.556 0.000 0.000 0.268 103 H C -2.862 172.122 175.328 -0.573 0.000 1.306 103 H CA -2.289 53.447 56.048 -0.521 0.000 1.565 103 H CB 1.150 30.775 29.762 -0.229 0.000 1.632 103 H HN 0.402 nan 8.280 nan 0.000 0.525 104 P HA 0.193 nan 4.420 nan 0.000 0.271 104 P C -2.808 174.336 177.300 -0.260 0.000 1.218 104 P CA -1.442 61.399 63.100 -0.432 0.000 0.780 104 P CB 0.574 32.019 31.700 -0.425 0.000 0.901 105 P HA 0.055 nan 4.420 nan 0.000 0.264 105 P C 1.093 178.276 177.300 -0.194 0.000 1.193 105 P CA 1.241 64.221 63.100 -0.200 0.000 0.763 105 P CB -0.100 31.514 31.700 -0.144 0.000 0.810 106 G N 1.863 110.560 108.800 -0.172 0.000 2.189 106 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.267 106 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.267 106 G C 0.578 175.290 174.900 -0.313 0.000 0.975 106 G CA 0.085 45.087 45.100 -0.162 0.000 0.644 106 G HN 0.885 nan 8.290 nan 0.000 0.537 107 G N -1.072 107.513 108.800 -0.359 0.000 3.119 107 G HA2 0.683 4.642 3.960 -0.000 0.000 0.206 107 G HA3 0.683 4.642 3.960 -0.000 0.000 0.206 107 G C -0.538 174.182 174.900 -0.300 0.000 1.313 107 G CA -0.319 44.414 45.100 -0.612 0.000 1.010 107 G HN 0.376 nan 8.290 nan 0.000 0.578 108 E N -0.291 119.655 120.200 -0.424 0.000 2.212 108 E HA 0.464 4.814 4.350 -0.000 0.000 0.270 108 E C -0.204 176.007 176.600 -0.648 0.000 0.956 108 E CA -0.554 55.592 56.400 -0.424 0.000 0.825 108 E CB 1.844 31.367 29.700 -0.294 0.000 1.167 108 E HN 0.514 nan 8.360 nan 0.000 0.400 109 S N 1.307 116.478 115.700 -0.883 0.000 2.610 109 S HA 0.204 4.673 4.470 -0.000 0.000 0.273 109 S C 1.090 175.532 174.600 -0.262 0.000 1.274 109 S CA -0.667 57.100 58.200 -0.722 0.000 1.023 109 S CB 0.696 63.504 63.200 -0.653 0.000 0.962 109 S HN 0.563 nan 8.310 nan 0.000 0.523 110 L N 1.776 122.926 121.223 -0.121 0.000 2.131 110 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 110 L C 2.970 179.855 176.870 0.025 0.000 1.092 110 L CA 1.531 56.349 54.840 -0.036 0.000 0.759 110 L CB -0.704 41.277 42.059 -0.129 0.000 0.903 110 L HN 0.995 nan 8.230 nan 0.000 0.435 111 S N -0.365 115.331 115.700 -0.007 0.000 2.387 111 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 111 S C 2.103 176.725 174.600 0.037 0.000 1.026 111 S CA 0.711 58.930 58.200 0.032 0.000 0.972 111 S CB -0.265 62.951 63.200 0.026 0.000 0.814 111 S HN 0.338 nan 8.310 nan 0.000 0.477 112 A N 1.057 123.873 122.820 -0.006 0.000 1.968 112 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 112 A C 1.903 179.525 177.584 0.063 0.000 1.169 112 A CA 1.119 53.161 52.037 0.007 0.000 0.638 112 A CB -0.979 17.988 19.000 -0.055 0.000 0.812 112 A HN 0.588 nan 8.150 nan 0.000 0.446 113 F N 0.936 120.834 119.950 -0.087 0.000 2.102 113 F HA -0.187 4.340 4.527 0.000 0.000 0.298 113 F C 2.348 178.124 175.800 -0.039 0.000 1.105 113 F CA 2.211 60.168 58.000 -0.070 0.000 1.239 113 F CB -0.603 38.325 39.000 -0.118 0.000 0.991 113 F HN 0.306 nan 8.300 nan 0.000 0.474 114 Q N -0.158 119.525 119.800 -0.196 0.000 2.124 114 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 114 Q C 2.273 178.262 176.000 -0.019 0.000 0.977 114 Q CA 1.484 57.157 55.803 -0.217 0.000 0.850 114 Q CB -0.439 28.424 28.738 0.207 0.000 0.901 114 Q HN 0.487 nan 8.270 nan 0.000 0.429 115 E N 1.350 121.586 120.200 0.059 0.000 2.085 115 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 115 E C 1.967 178.592 176.600 0.042 0.000 0.994 115 E CA 1.166 57.627 56.400 0.102 0.000 0.801 115 E CB 0.013 29.759 29.700 0.077 0.000 0.743 115 E HN 0.246 nan 8.360 nan 0.000 0.453 116 R N 0.140 120.622 120.500 -0.031 0.000 2.073 116 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 116 R C 2.408 178.638 176.300 -0.116 0.000 1.134 116 R CA 1.659 57.738 56.100 -0.035 0.000 0.952 116 R CB -0.372 29.927 30.300 -0.000 0.000 0.850 116 R HN 0.016 nan 8.270 nan 0.000 0.433 117 V N 0.719 120.421 119.914 -0.353 0.000 2.295 117 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 117 V C 2.104 177.955 176.094 -0.405 0.000 1.049 117 V CA 1.836 63.832 62.300 -0.506 0.000 1.024 117 V CB -0.598 30.651 31.823 -0.956 0.000 0.648 117 V HN 0.256 nan 8.190 nan 0.000 0.447 118 F N 0.100 119.987 119.950 -0.105 0.000 2.325 118 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 118 F C 2.481 178.276 175.800 -0.008 0.000 1.090 118 F CA 1.330 59.304 58.000 -0.043 0.000 1.392 118 F CB -0.600 38.428 39.000 0.047 0.000 1.053 118 F HN -0.006 nan 8.300 nan 0.000 0.521 119 R N -0.359 120.226 120.500 0.141 0.000 2.075 119 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 119 R C 2.300 178.619 176.300 0.033 0.000 1.126 119 R CA 1.474 57.629 56.100 0.092 0.000 0.963 119 R CB -0.646 29.703 30.300 0.082 0.000 0.858 119 R HN 0.276 nan 8.270 nan 0.000 0.435 120 F N 1.234 121.106 119.950 -0.130 0.000 2.102 120 F HA -0.139 4.388 4.527 0.000 0.000 0.298 120 F C 1.799 177.433 175.800 -0.277 0.000 1.105 120 F CA 1.446 59.310 58.000 -0.226 0.000 1.239 120 F CB -0.245 38.593 39.000 -0.270 0.000 0.991 120 F HN -0.029 nan 8.300 nan 0.000 0.474 121 L N -0.037 121.055 121.223 -0.218 0.000 2.042 121 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 121 L C 2.361 179.077 176.870 -0.256 0.000 1.076 121 L CA 1.303 55.902 54.840 -0.401 0.000 0.749 121 L CB -0.806 40.893 42.059 -0.601 0.000 0.893 121 L HN 0.108 nan 8.230 nan 0.000 0.432 122 E N 0.182 120.358 120.200 -0.040 0.000 2.268 122 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 122 E C 2.095 178.645 176.600 -0.083 0.000 0.995 122 E CA 1.016 57.452 56.400 0.059 0.000 0.836 122 E CB -0.230 29.540 29.700 0.116 0.000 0.763 122 E HN 0.482 nan 8.360 nan 0.000 0.491 123 G N 0.303 108.963 108.800 -0.233 0.000 2.712 123 G HA2 0.011 3.971 3.960 -0.000 0.000 0.212 123 G HA3 0.011 3.971 3.960 -0.000 0.000 0.212 123 G C 0.771 175.444 174.900 -0.378 0.000 1.142 123 G CA -0.277 44.653 45.100 -0.284 0.000 0.789 123 G HN 0.114 nan 8.290 nan 0.000 0.535 124 L N 0.423 121.354 121.223 -0.487 0.000 2.456 124 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 124 L C 1.135 177.882 176.870 -0.206 0.000 1.189 124 L CA 0.220 54.781 54.840 -0.464 0.000 0.846 124 L CB 0.964 42.724 42.059 -0.498 0.000 1.111 124 L HN 0.053 nan 8.230 nan 0.000 0.475 125 K N 2.310 122.631 120.400 -0.132 0.000 2.413 125 K HA 0.465 4.785 4.320 -0.000 0.000 0.204 125 K C -0.344 176.260 176.600 0.006 0.000 1.041 125 K CA -0.092 56.169 56.287 -0.042 0.000 1.082 125 K CB 1.173 33.659 32.500 -0.023 0.000 0.871 125 K HN 0.689 nan 8.250 nan 0.000 0.535 126 A N 1.497 124.328 122.820 0.018 0.000 2.601 126 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 126 A C -3.013 174.620 177.584 0.081 0.000 1.075 126 A CA -1.247 50.826 52.037 0.061 0.000 0.671 126 A CB 0.858 19.911 19.000 0.088 0.000 1.277 126 A HN -0.168 nan 8.150 nan 0.000 0.417 127 P HA 0.438 nan 4.420 nan 0.000 0.267 127 P C -0.235 177.169 177.300 0.173 0.000 1.200 127 P CA 0.738 63.916 63.100 0.130 0.000 0.772 127 P CB 0.849 32.633 31.700 0.141 0.000 0.855 128 A N 1.675 124.611 122.820 0.193 0.000 2.599 128 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 128 A C -1.492 176.214 177.584 0.202 0.000 1.101 128 A CA -0.509 51.675 52.037 0.244 0.000 0.674 128 A CB 1.017 20.239 19.000 0.370 0.000 1.277 128 A HN 0.260 nan 8.150 nan 0.000 0.419 129 V N 1.179 121.161 119.914 0.114 0.000 2.398 129 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 129 V C -0.637 175.379 176.094 -0.131 0.000 1.026 129 V CA -0.221 62.006 62.300 -0.121 0.000 0.868 129 V CB 1.094 32.608 31.823 -0.515 0.000 0.982 129 V HN 0.625 nan 8.190 nan 0.000 0.443 130 L N 5.417 126.527 121.223 -0.189 0.000 2.294 130 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 130 L C -0.930 175.777 176.870 -0.272 0.000 1.015 130 L CA -0.262 54.529 54.840 -0.082 0.000 0.831 130 L CB 1.137 43.192 42.059 -0.006 0.000 1.217 130 L HN 0.449 nan 8.230 nan 0.000 0.420 131 F N 2.124 122.063 119.950 -0.018 0.000 2.413 131 F HA 0.445 4.972 4.527 -0.000 0.000 0.359 131 F C 0.831 176.593 175.800 -0.063 0.000 1.122 131 F CA 0.218 58.185 58.000 -0.055 0.000 1.160 131 F CB 1.445 40.405 39.000 -0.066 0.000 1.146 131 F HN 0.468 nan 8.300 nan 0.000 0.514 132 T N 2.055 116.620 114.554 0.018 0.000 2.565 132 T HA 0.433 4.782 4.350 -0.000 0.000 0.253 132 T C -0.999 173.557 174.700 -0.240 0.000 0.868 132 T CA -0.469 61.600 62.100 -0.052 0.000 1.213 132 T CB 0.697 69.592 68.868 0.046 0.000 1.518 132 T HN 0.507 nan 8.240 nan 0.000 0.474 133 H N -1.205 117.940 119.070 0.126 0.000 2.834 133 H HA 0.402 4.958 4.556 -0.000 0.000 0.369 133 H C 1.286 176.641 175.328 0.045 0.000 1.174 133 H CA -0.262 55.853 56.048 0.110 0.000 1.165 133 H CB 1.506 31.403 29.762 0.225 0.000 1.820 133 H HN 0.820 nan 8.280 nan 0.000 0.558 134 G N 0.361 109.232 108.800 0.120 0.000 2.476 134 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 134 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 134 G C 1.603 176.589 174.900 0.143 0.000 1.164 134 G CA 0.965 46.108 45.100 0.072 0.000 0.768 134 G HN 0.672 nan 8.290 nan 0.000 0.560 135 G N 0.023 108.957 108.800 0.223 0.000 2.432 135 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.219 135 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.219 135 G C 1.750 176.950 174.900 0.500 0.000 1.135 135 G CA 1.167 46.453 45.100 0.310 0.000 0.767 135 G HN 0.356 nan 8.290 nan 0.000 0.550 136 V N 0.466 120.646 119.914 0.444 0.000 2.323 136 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 136 V C 2.996 179.131 176.094 0.070 0.000 1.041 136 V CA 1.326 63.781 62.300 0.257 0.000 1.025 136 V CB -0.282 31.645 31.823 0.173 0.000 0.656 136 V HN 0.239 nan 8.190 nan 0.000 0.451 137 V N 0.121 120.073 119.914 0.063 0.000 2.343 137 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 137 V C 2.558 178.649 176.094 -0.005 0.000 1.051 137 V CA 2.403 64.702 62.300 -0.003 0.000 1.036 137 V CB -0.811 31.003 31.823 -0.016 0.000 0.654 137 V HN 0.488 nan 8.190 nan 0.000 0.451 138 R N 0.191 120.700 120.500 0.016 0.000 2.073 138 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 138 R C 2.338 178.552 176.300 -0.143 0.000 1.134 138 R CA 1.690 57.741 56.100 -0.082 0.000 0.952 138 R CB -0.470 29.772 30.300 -0.098 0.000 0.850 138 R HN 0.484 nan 8.270 nan 0.000 0.433 139 A N 0.163 123.002 122.820 0.030 0.000 1.908 139 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 139 A C 2.254 179.972 177.584 0.223 0.000 1.181 139 A CA 1.686 53.823 52.037 0.167 0.000 0.627 139 A CB -0.533 18.621 19.000 0.257 0.000 0.818 139 A HN 0.240 nan 8.150 nan 0.000 0.445 140 V N 0.040 120.009 119.914 0.092 0.000 2.307 140 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 140 V C 2.562 178.788 176.094 0.220 0.000 1.045 140 V CA 1.845 64.259 62.300 0.190 0.000 1.024 140 V CB -0.763 31.036 31.823 -0.040 0.000 0.651 140 V HN 0.563 nan 8.190 nan 0.000 0.449 141 L N -0.535 120.736 121.223 0.081 0.000 2.046 141 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 141 L C 2.813 179.708 176.870 0.041 0.000 1.077 141 L CA 1.731 56.598 54.840 0.045 0.000 0.747 141 L CB -0.590 41.458 42.059 -0.018 0.000 0.896 141 L HN 0.245 nan 8.230 nan 0.000 0.432 142 R N -0.190 120.312 120.500 0.002 0.000 2.096 142 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 142 R C 2.358 178.699 176.300 0.068 0.000 1.127 142 R CA 1.241 57.331 56.100 -0.015 0.000 0.968 142 R CB -0.439 29.779 30.300 -0.137 0.000 0.861 142 R HN 0.349 nan 8.270 nan 0.000 0.440 143 A N 0.806 123.731 122.820 0.174 0.000 2.070 143 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 143 A C 1.843 179.466 177.584 0.065 0.000 1.159 143 A CA 1.014 53.137 52.037 0.143 0.000 0.656 143 A CB -0.204 18.963 19.000 0.278 0.000 0.800 143 A HN 0.198 nan 8.150 nan 0.000 0.453 144 L N -1.328 119.955 121.223 0.100 0.000 2.628 144 L HA 0.256 4.596 4.340 -0.000 0.000 0.229 144 L C 1.459 178.327 176.870 -0.003 0.000 1.137 144 L CA 0.431 55.289 54.840 0.029 0.000 0.909 144 L CB -0.035 42.069 42.059 0.075 0.000 1.137 144 L HN 0.530 nan 8.230 nan 0.000 0.470 145 G N 0.029 108.831 108.800 0.003 0.000 2.137 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 145 G C 0.060 174.953 174.900 -0.012 0.000 1.002 145 G CA -0.086 45.008 45.100 -0.010 0.000 0.702 145 G HN 0.358 nan 8.290 nan 0.000 0.515 146 E N -0.237 119.956 120.200 -0.011 0.000 2.299 146 E HA 0.408 4.758 4.350 -0.000 0.000 0.260 146 E C -0.593 175.986 176.600 -0.035 0.000 0.944 146 E CA -0.898 55.489 56.400 -0.020 0.000 0.815 146 E CB 1.249 30.938 29.700 -0.018 0.000 1.252 146 E HN 0.204 nan 8.360 nan 0.000 0.418 147 D N -0.501 119.877 120.400 -0.037 0.000 2.417 147 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 147 D C 0.860 177.122 176.300 -0.063 0.000 1.166 147 D CA 0.223 54.194 54.000 -0.049 0.000 0.881 147 D CB 0.654 41.431 40.800 -0.037 0.000 1.164 147 D HN 0.526 nan 8.370 nan 0.000 0.467 148 G N 3.568 112.310 108.800 -0.097 0.000 3.088 148 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 148 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 148 G C 0.462 175.312 174.900 -0.083 0.000 1.173 148 G CA -0.248 44.788 45.100 -0.107 0.000 0.779 148 G HN 0.471 nan 8.290 nan 0.000 0.540 149 L N 1.624 122.804 121.223 -0.072 0.000 2.290 149 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 149 L C -0.151 176.689 176.870 -0.050 0.000 1.078 149 L CA -0.821 53.981 54.840 -0.064 0.000 0.815 149 L CB 1.529 43.547 42.059 -0.067 0.000 1.162 149 L HN -0.030 nan 8.230 nan 0.000 0.435 150 V N 1.740 121.626 119.914 -0.047 0.000 2.760 150 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 150 V C -2.609 173.461 176.094 -0.040 0.000 1.077 150 V CA -2.247 60.030 62.300 -0.038 0.000 0.910 150 V CB 1.708 33.509 31.823 -0.036 0.000 1.008 150 V HN 0.467 nan 8.190 nan 0.000 0.424 151 P HA 0.377 nan 4.420 nan 0.000 0.269 151 P C -2.812 174.469 177.300 -0.031 0.000 1.215 151 P CA -1.418 61.667 63.100 -0.024 0.000 0.780 151 P CB -0.326 31.369 31.700 -0.008 0.000 0.898 152 P HA 0.088 nan 4.420 nan 0.000 0.268 152 P C 0.973 178.272 177.300 -0.001 0.000 1.205 152 P CA 1.183 64.256 63.100 -0.045 0.000 0.771 152 P CB 0.065 31.762 31.700 -0.004 0.000 0.858 153 G N 1.259 110.065 108.800 0.009 0.000 2.179 153 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 153 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 153 G C 0.337 175.266 174.900 0.048 0.000 0.977 153 G CA 0.398 45.528 45.100 0.050 0.000 0.641 153 G HN 0.792 nan 8.290 nan 0.000 0.533 154 S N -0.822 114.894 115.700 0.026 0.000 2.766 154 S HA 0.996 5.466 4.470 -0.000 0.000 0.307 154 S C -0.016 174.606 174.600 0.037 0.000 1.121 154 S CA 0.418 58.640 58.200 0.037 0.000 0.980 154 S CB 2.629 65.842 63.200 0.022 0.000 1.159 154 S HN 2.042 nan 8.310 nan 0.000 0.546 155 A N -0.271 122.589 122.820 0.065 0.000 2.609 155 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 155 A C -1.546 176.065 177.584 0.045 0.000 1.096 155 A CA -0.746 51.338 52.037 0.078 0.000 0.684 155 A CB 1.415 20.533 19.000 0.196 0.000 1.282 155 A HN 1.149 nan 8.150 nan 0.000 0.412 156 V N 0.427 120.316 119.914 -0.041 0.000 2.686 156 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 156 V C 0.228 176.094 176.094 -0.380 0.000 1.065 156 V CA -0.238 61.962 62.300 -0.167 0.000 0.894 156 V CB 1.579 33.331 31.823 -0.118 0.000 1.004 156 V HN 1.562 nan 8.190 nan 0.000 0.424 157 A N 4.368 126.756 122.820 -0.721 0.000 2.290 157 A HA 0.903 5.223 4.320 -0.000 0.000 0.310 157 A C -0.359 176.914 177.584 -0.518 0.000 1.202 157 A CA -0.460 50.933 52.037 -1.074 0.000 0.837 157 A CB 1.302 19.104 19.000 -1.997 0.000 1.139 157 A HN 1.563 nan 8.150 nan 0.000 0.509 158 V N -0.241 119.463 119.914 -0.350 0.000 2.823 158 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 158 V C -0.751 175.318 176.094 -0.042 0.000 1.072 158 V CA -0.854 61.371 62.300 -0.125 0.000 0.937 158 V CB 2.053 33.884 31.823 0.014 0.000 1.013 158 V HN 0.721 nan 8.190 nan 0.000 0.430 159 D N 4.374 124.771 120.400 -0.005 0.000 2.522 159 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 159 D C -0.185 176.163 176.300 0.080 0.000 1.149 159 D CA -0.402 53.614 54.000 0.027 0.000 0.981 159 D CB 0.152 40.943 40.800 -0.016 0.000 1.041 159 D HN 0.744 nan 8.370 nan 0.000 0.518 160 W N 5.180 126.445 121.300 -0.057 0.000 2.251 160 W HA 0.170 4.830 4.660 0.000 0.000 0.327 160 W C -2.059 174.437 176.519 -0.038 0.000 1.361 160 W CA -1.472 55.849 57.345 -0.041 0.000 1.234 160 W CB 1.277 30.718 29.460 -0.032 0.000 1.212 160 W HN 0.337 nan 8.180 nan 0.000 0.557 161 P HA 0.231 nan 4.420 nan 0.000 0.263 161 P C 0.289 177.199 177.300 -0.650 0.000 1.821 161 P CA -0.032 62.218 63.100 -1.418 0.000 1.186 161 P CB 0.352 30.832 31.700 -2.034 0.000 1.623 162 R N 0.997 121.301 120.500 -0.327 0.000 2.064 162 R HA 0.171 4.511 4.340 -0.000 0.000 0.221 162 R C 1.184 177.404 176.300 -0.134 0.000 1.136 162 R CA 0.798 56.776 56.100 -0.203 0.000 0.980 162 R CB 0.006 30.226 30.300 -0.134 0.000 0.876 162 R HN 0.289 nan 8.270 nan 0.000 0.437 163 R N -1.032 119.420 120.500 -0.080 0.000 2.756 163 R HA 0.362 4.702 4.340 -0.000 0.000 0.273 163 R C -1.383 174.901 176.300 -0.027 0.000 1.030 163 R CA -0.870 55.201 56.100 -0.049 0.000 0.887 163 R CB 0.996 31.264 30.300 -0.052 0.000 1.274 163 R HN -0.180 nan 8.270 nan 0.000 0.461 164 V N 2.083 121.976 119.914 -0.035 0.000 2.546 164 V HA 0.194 4.314 4.120 -0.000 0.000 0.284 164 V C 1.175 177.220 176.094 -0.083 0.000 1.050 164 V CA -0.398 61.866 62.300 -0.060 0.000 0.981 164 V CB 1.310 33.099 31.823 -0.056 0.000 0.990 164 V HN 0.625 nan 8.190 nan 0.000 0.474 165 L N 4.522 125.665 121.223 -0.134 0.000 2.200 165 L HA 0.346 4.686 4.340 -0.000 0.000 0.200 165 L C 0.371 177.166 176.870 -0.125 0.000 1.072 165 L CA 0.898 55.660 54.840 -0.131 0.000 0.787 165 L CB 0.478 42.430 42.059 -0.178 0.000 0.957 165 L HN 0.492 nan 8.230 nan 0.000 0.459 166 V N -0.595 119.208 119.914 -0.185 0.000 3.174 166 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 166 V C -1.533 174.475 176.094 -0.143 0.000 1.554 166 V CA -0.778 61.448 62.300 -0.124 0.000 1.016 166 V CB 2.438 34.222 31.823 -0.065 0.000 1.197 166 V HN 0.114 nan 8.190 nan 0.000 0.453 167 R N 3.502 123.965 120.500 -0.062 0.000 2.460 167 R HA 0.632 4.972 4.340 -0.000 0.000 0.303 167 R C -1.234 175.081 176.300 0.025 0.000 0.968 167 R CA -0.760 55.318 56.100 -0.037 0.000 0.889 167 R CB 1.956 32.240 30.300 -0.027 0.000 1.123 167 R HN 0.489 nan 8.270 nan 0.000 0.455 168 L N 2.644 123.906 121.223 0.065 0.000 2.435 168 L HA 0.414 4.754 4.340 -0.000 0.000 0.253 168 L C -0.845 176.071 176.870 0.077 0.000 1.087 168 L CA -0.158 54.749 54.840 0.113 0.000 0.950 168 L CB 1.050 43.246 42.059 0.229 0.000 1.304 168 L HN 0.725 nan 8.230 nan 0.000 0.453 169 A N 4.889 127.738 122.820 0.049 0.000 2.252 169 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 169 A C -0.439 177.167 177.584 0.037 0.000 1.285 169 A CA -0.434 51.624 52.037 0.034 0.000 0.900 169 A CB 0.206 19.217 19.000 0.019 0.000 1.157 169 A HN 0.654 nan 8.150 nan 0.000 0.536 170 L N 0.000 121.246 121.223 0.039 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.862 54.840 0.037 0.000 0.813 170 L CB 0.000 42.085 42.059 0.043 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502