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 3oas_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 E N 0.297 120.452 120.200 -0.075 0.000 2.446 2 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 2 E C -1.581 174.934 176.600 -0.142 0.000 0.955 2 E CA -1.211 55.125 56.400 -0.106 0.000 0.842 2 E CB 2.055 31.710 29.700 -0.074 0.000 1.504 2 E HN 0.260 nan 8.360 nan 0.000 0.438 3 L N 1.818 122.948 121.223 -0.154 0.000 2.384 3 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 3 L C -1.241 175.566 176.870 -0.105 0.000 1.024 3 L CA -0.511 54.232 54.840 -0.161 0.000 0.899 3 L CB 1.350 43.268 42.059 -0.235 0.000 1.243 3 L HN 0.278 nan 8.230 nan 0.000 0.449 4 V N 5.231 125.097 119.914 -0.080 0.000 2.599 4 V HA 0.023 4.143 4.120 -0.000 0.000 0.300 4 V C 1.114 177.171 176.094 -0.061 0.000 1.034 4 V CA 0.111 62.375 62.300 -0.061 0.000 1.115 4 V CB 0.358 32.152 31.823 -0.049 0.000 0.934 4 V HN 0.567 nan 8.190 nan 0.000 0.485 5 L N 4.231 125.422 121.223 -0.053 0.000 2.598 5 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 5 L C 1.974 178.808 176.870 -0.059 0.000 1.190 5 L CA -0.166 54.641 54.840 -0.055 0.000 0.869 5 L CB -0.122 41.912 42.059 -0.041 0.000 1.529 5 L HN 0.654 nan 8.230 nan 0.000 0.520 6 K N 0.403 120.761 120.400 -0.070 0.000 1.988 6 K HA -0.233 4.087 4.320 -0.000 0.000 0.221 6 K C 0.386 176.955 176.600 -0.051 0.000 1.053 6 K CA 2.669 58.909 56.287 -0.079 0.000 0.959 6 K CB -0.052 32.393 32.500 -0.092 0.000 0.728 6 K HN 0.914 nan 8.250 nan 0.000 0.447 7 D N -3.231 117.148 120.400 -0.034 0.000 2.557 7 D HA 0.127 4.767 4.640 -0.000 0.000 0.317 7 D C 0.704 176.995 176.300 -0.015 0.000 1.403 7 D CA 0.306 54.292 54.000 -0.023 0.000 0.886 7 D CB -0.185 40.604 40.800 -0.018 0.000 1.363 7 D HN 0.239 nan 8.370 nan 0.000 0.458 8 A N 0.605 123.417 122.820 -0.014 0.000 2.067 8 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 8 A C 1.699 179.276 177.584 -0.012 0.000 1.156 8 A CA 1.554 53.587 52.037 -0.008 0.000 0.683 8 A CB -0.389 18.610 19.000 -0.002 0.000 0.808 8 A HN 0.138 nan 8.150 nan 0.000 0.455 9 Q N -1.415 118.373 119.800 -0.019 0.000 2.348 9 Q HA -0.220 4.120 4.340 -0.000 0.000 0.221 9 Q C 1.057 177.045 176.000 -0.021 0.000 0.735 9 Q CA 1.405 57.195 55.803 -0.021 0.000 1.351 9 Q CB -2.535 26.192 28.738 -0.017 0.000 1.640 9 Q HN 0.522 nan 8.270 nan 0.000 0.667 10 S N -0.443 115.246 115.700 -0.018 0.000 2.500 10 S HA 0.248 4.718 4.470 -0.000 0.000 0.239 10 S C 1.080 175.665 174.600 -0.025 0.000 0.989 10 S CA 0.979 59.169 58.200 -0.017 0.000 0.951 10 S CB -0.727 62.466 63.200 -0.011 0.000 0.759 10 S HN 1.290 nan 8.310 nan 0.000 0.523 11 A N 0.214 123.014 122.820 -0.034 0.000 6.359 11 A HA -0.132 4.188 4.320 -0.000 0.000 0.256 11 A C 0.416 177.971 177.584 -0.049 0.000 2.122 11 A CA 0.900 52.909 52.037 -0.047 0.000 0.707 11 A CB -1.187 17.786 19.000 -0.046 0.000 1.048 11 A HN 0.796 nan 8.150 nan 0.000 0.373 12 L N -2.222 118.961 121.223 -0.066 0.000 4.117 12 L HA 0.353 4.693 4.340 -0.000 0.000 0.403 12 L C 0.539 177.364 176.870 -0.075 0.000 1.051 12 L CA 2.392 57.193 54.840 -0.064 0.000 1.521 12 L CB -0.301 41.715 42.059 -0.072 0.000 1.894 12 L HN 2.031 nan 8.230 nan 0.000 0.632 13 T N 0.219 114.716 114.554 -0.096 0.000 0.561 13 T HA 0.002 4.352 4.350 -0.000 0.000 0.771 13 T C -0.486 174.142 174.700 -0.119 0.000 0.992 13 T CA 0.842 62.886 62.100 -0.092 0.000 4.065 13 T CB -1.077 67.760 68.868 -0.052 0.000 2.296 13 T HN 0.823 nan 8.240 nan 0.000 0.396 14 V N 0.789 120.609 119.914 -0.156 0.000 2.656 14 V HA 0.918 5.038 4.120 -0.000 0.000 0.307 14 V C 0.587 176.670 176.094 -0.018 0.000 1.051 14 V CA -0.558 61.652 62.300 -0.150 0.000 0.893 14 V CB 2.222 33.736 31.823 -0.515 0.000 0.999 14 V HN 1.299 nan 8.190 nan 0.000 0.426 15 S N 1.044 116.780 115.700 0.061 0.000 2.537 15 S HA 0.083 4.553 4.470 -0.000 0.000 0.286 15 S C 0.854 175.522 174.600 0.113 0.000 1.299 15 S CA 0.553 58.799 58.200 0.076 0.000 1.067 15 S CB 0.918 64.165 63.200 0.077 0.000 0.864 15 S HN 1.120 nan 8.310 nan 0.000 0.494 16 E N 2.640 122.886 120.200 0.077 0.000 2.331 16 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 16 E C 1.695 178.345 176.600 0.083 0.000 1.008 16 E CA 1.822 58.271 56.400 0.081 0.000 0.843 16 E CB -0.553 29.177 29.700 0.049 0.000 0.761 16 E HN 0.932 nan 8.360 nan 0.000 0.507 17 T N -2.675 111.924 114.554 0.076 0.000 2.623 17 T HA -0.160 4.190 4.350 -0.000 0.000 0.254 17 T C 1.999 176.729 174.700 0.050 0.000 1.075 17 T CA 1.759 63.892 62.100 0.054 0.000 1.177 17 T CB -1.277 67.617 68.868 0.043 0.000 0.869 17 T HN 0.223 nan 8.240 nan 0.000 0.403 18 T N -1.366 113.228 114.554 0.067 0.000 3.215 18 T HA 0.277 4.627 4.350 -0.000 0.000 0.254 18 T C -0.212 174.435 174.700 -0.089 0.000 1.149 18 T CA -0.257 61.842 62.100 -0.002 0.000 1.042 18 T CB -0.845 68.035 68.868 0.020 0.000 0.966 18 T HN 0.325 nan 8.240 nan 0.000 0.534 19 F N 0.683 120.634 119.950 0.002 0.000 2.831 19 F HA 0.558 5.085 4.527 0.000 0.000 0.346 19 F C 0.469 176.270 175.800 0.001 0.000 1.224 19 F CA -0.567 57.433 58.000 -0.000 0.000 1.048 19 F CB 1.812 40.810 39.000 -0.004 0.000 1.339 19 F HN 0.239 nan 8.300 nan 0.000 0.514 20 G N 3.607 112.492 108.800 0.142 0.000 2.978 20 G HA2 0.076 4.036 3.960 -0.000 0.000 0.193 20 G HA3 0.076 4.036 3.960 -0.000 0.000 0.193 20 G C -1.009 173.923 174.900 0.054 0.000 1.038 20 G CA -0.651 44.508 45.100 0.098 0.000 1.103 20 G HN 0.756 nan 8.290 nan 0.000 0.574 21 R N -0.537 119.985 120.500 0.036 0.000 2.781 21 R HA 0.746 5.086 4.340 -0.000 0.000 0.269 21 R C -0.754 175.577 176.300 0.051 0.000 1.025 21 R CA -1.178 54.942 56.100 0.033 0.000 0.914 21 R CB 0.861 31.172 30.300 0.017 0.000 1.236 21 R HN 0.024 nan 8.270 nan 0.000 0.465 22 D N 0.199 120.633 120.400 0.058 0.000 2.273 22 D HA 0.005 4.645 4.640 -0.000 0.000 0.247 22 D C -0.628 175.775 176.300 0.173 0.000 1.313 22 D CA 0.331 54.387 54.000 0.092 0.000 0.974 22 D CB 0.271 41.110 40.800 0.064 0.000 1.157 22 D HN 0.311 nan 8.370 nan 0.000 0.533 23 F N 1.129 121.070 119.950 -0.015 0.000 2.449 23 F HA 0.208 4.735 4.527 -0.000 0.000 0.344 23 F C -0.217 175.576 175.800 -0.013 0.000 1.180 23 F CA -0.966 57.023 58.000 -0.018 0.000 1.209 23 F CB -0.408 38.584 39.000 -0.014 0.000 1.440 23 F HN -0.075 nan 8.300 nan 0.000 0.526 24 N N 4.135 122.715 118.700 -0.201 0.000 2.416 24 N HA -0.084 4.656 4.740 -0.000 0.000 0.291 24 N C 1.495 176.732 175.510 -0.455 0.000 1.257 24 N CA 0.404 53.303 53.050 -0.252 0.000 1.043 24 N CB 0.189 38.598 38.487 -0.129 0.000 1.441 24 N HN 0.733 nan 8.380 nan 0.000 0.490 25 E N 1.811 121.664 120.200 -0.577 0.000 2.130 25 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 25 E C 1.465 177.909 176.600 -0.260 0.000 0.998 25 E CA 1.282 57.334 56.400 -0.580 0.000 0.806 25 E CB 0.235 29.700 29.700 -0.391 0.000 0.738 25 E HN 0.629 nan 8.360 nan 0.000 0.459 26 A N 0.535 123.254 122.820 -0.168 0.000 1.929 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 26 A C 2.043 179.611 177.584 -0.025 0.000 1.176 26 A CA 0.881 52.882 52.037 -0.060 0.000 0.628 26 A CB -0.415 18.554 19.000 -0.053 0.000 0.816 26 A HN 0.336 nan 8.150 nan 0.000 0.444 27 L N 0.656 121.838 121.223 -0.068 0.000 2.056 27 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 27 L C 2.475 179.323 176.870 -0.037 0.000 1.078 27 L CA 2.416 57.229 54.840 -0.045 0.000 0.749 27 L CB -0.509 41.516 42.059 -0.056 0.000 0.901 27 L HN 0.341 nan 8.230 nan 0.000 0.433 28 V N -3.086 116.781 119.914 -0.077 0.000 2.453 28 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 28 V C 2.521 178.624 176.094 0.015 0.000 1.048 28 V CA 1.871 64.144 62.300 -0.045 0.000 1.049 28 V CB -1.406 30.368 31.823 -0.081 0.000 0.672 28 V HN 0.601 nan 8.190 nan 0.000 0.457 29 H N 0.404 119.427 119.070 -0.077 0.000 2.457 29 H HA -0.046 4.510 4.556 -0.000 0.000 0.294 29 H C 2.298 177.624 175.328 -0.004 0.000 1.064 29 H CA 2.036 58.063 56.048 -0.035 0.000 1.330 29 H CB -0.061 29.670 29.762 -0.052 0.000 1.395 29 H HN 0.607 nan 8.280 nan 0.000 0.541 30 Q N 0.353 120.166 119.800 0.022 0.000 2.436 30 Q HA -0.049 4.291 4.340 -0.000 0.000 0.209 30 Q C 1.512 177.510 176.000 -0.002 0.000 0.965 30 Q CA 1.200 57.004 55.803 0.001 0.000 0.910 30 Q CB 0.304 29.056 28.738 0.023 0.000 0.980 30 Q HN 0.530 nan 8.270 nan 0.000 0.491 31 V N -3.283 116.637 119.914 0.010 0.000 3.605 31 V HA 0.106 4.226 4.120 -0.000 0.000 0.284 31 V C 1.426 177.583 176.094 0.106 0.000 1.386 31 V CA 0.536 62.881 62.300 0.075 0.000 1.053 31 V CB 0.526 32.408 31.823 0.099 0.000 0.857 31 V HN 0.234 nan 8.190 nan 0.000 0.436 32 V N -2.737 117.181 119.914 0.006 0.000 3.212 32 V HA 0.258 4.378 4.120 -0.000 0.000 0.244 32 V C 2.074 178.153 176.094 -0.026 0.000 1.151 32 V CA 1.264 63.567 62.300 0.005 0.000 1.119 32 V CB 0.076 31.871 31.823 -0.047 0.000 0.838 32 V HN 0.195 nan 8.190 nan 0.000 0.470 33 V N 1.257 121.074 119.914 -0.162 0.000 2.788 33 V HA 0.154 4.274 4.120 -0.000 0.000 0.251 33 V C 2.962 179.045 176.094 -0.018 0.000 1.068 33 V CA 1.629 63.852 62.300 -0.128 0.000 1.090 33 V CB -0.405 31.266 31.823 -0.254 0.000 0.710 33 V HN 0.590 nan 8.190 nan 0.000 0.467 34 A N -1.218 121.603 122.820 0.003 0.000 2.119 34 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 34 A C 2.047 179.667 177.584 0.060 0.000 1.153 34 A CA 1.148 53.203 52.037 0.029 0.000 0.692 34 A CB -0.526 18.490 19.000 0.026 0.000 0.799 34 A HN 0.577 nan 8.150 nan 0.000 0.458 35 Y N 0.285 120.581 120.300 -0.006 0.000 2.286 35 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 35 Y C 2.556 178.459 175.900 0.005 0.000 1.124 35 Y CA 0.594 58.702 58.100 0.013 0.000 1.178 35 Y CB -0.409 38.069 38.460 0.029 0.000 1.010 35 Y HN 0.294 nan 8.280 nan 0.000 0.536 36 A N 0.608 123.564 122.820 0.228 0.000 2.076 36 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 36 A C 1.538 179.162 177.584 0.067 0.000 1.160 36 A CA 0.892 53.010 52.037 0.134 0.000 0.653 36 A CB -1.329 17.706 19.000 0.059 0.000 0.801 36 A HN 0.383 nan 8.150 nan 0.000 0.455 37 A N -2.415 120.432 122.820 0.046 0.000 2.340 37 A HA 0.512 4.832 4.320 -0.000 0.000 0.268 37 A C 1.668 179.248 177.584 -0.007 0.000 1.100 37 A CA 0.412 52.466 52.037 0.027 0.000 0.803 37 A CB -0.046 18.977 19.000 0.039 0.000 1.043 37 A HN 1.905 nan 8.150 nan 0.000 0.488 38 G N 0.547 109.354 108.800 0.011 0.000 2.640 38 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.226 38 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.226 38 G C 1.421 176.320 174.900 -0.003 0.000 1.222 38 G CA 1.097 46.187 45.100 -0.017 0.000 0.729 38 G HN 2.010 nan 8.290 nan 0.000 0.516 39 A N 0.270 123.096 122.820 0.010 0.000 2.119 39 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 39 A C 1.540 179.135 177.584 0.018 0.000 1.153 39 A CA 1.939 54.001 52.037 0.042 0.000 0.692 39 A CB -0.124 18.937 19.000 0.103 0.000 0.799 39 A HN 0.934 nan 8.150 nan 0.000 0.458 40 R N 0.752 121.250 120.500 -0.003 0.000 2.235 40 R HA 0.319 4.659 4.340 -0.000 0.000 0.338 40 R C 0.655 176.947 176.300 -0.013 0.000 1.087 40 R CA -0.080 55.977 56.100 -0.071 0.000 0.948 40 R CB -0.147 30.054 30.300 -0.165 0.000 1.099 40 R HN 0.568 nan 8.270 nan 0.000 0.483 41 Q N 2.887 122.689 119.800 0.004 0.000 1.596 41 Q HA 0.111 4.451 4.340 -0.000 0.000 0.476 41 Q C 0.311 176.421 176.000 0.184 0.000 0.959 41 Q CA 2.063 57.909 55.803 0.071 0.000 0.901 41 Q CB -0.015 28.749 28.738 0.043 0.000 0.932 41 Q HN 0.801 nan 8.270 nan 0.000 0.389 42 G N -1.705 107.193 108.800 0.163 0.000 1.969 42 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.055 42 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.055 42 G C -0.478 174.503 174.900 0.134 0.000 0.734 42 G CA 0.600 45.869 45.100 0.281 0.000 1.109 42 G HN 1.052 nan 8.290 nan 0.000 0.348 43 T N 0.416 115.022 114.554 0.087 0.000 3.177 43 T HA -0.158 4.192 4.350 -0.000 0.000 0.439 43 T C 0.049 174.781 174.700 0.054 0.000 0.771 43 T CA 1.519 63.651 62.100 0.054 0.000 2.254 43 T CB -1.501 67.392 68.868 0.043 0.000 1.667 43 T HN 0.866 nan 8.240 nan 0.000 0.619 44 R N 1.220 121.751 120.500 0.053 0.000 2.428 44 R HA 0.833 5.173 4.340 -0.000 0.000 0.294 44 R C 1.229 177.550 176.300 0.036 0.000 1.000 44 R CA -0.010 56.120 56.100 0.049 0.000 0.960 44 R CB 1.377 31.711 30.300 0.056 0.000 1.076 44 R HN 0.698 nan 8.270 nan 0.000 0.475 45 A N 2.206 125.046 122.820 0.034 0.000 3.951 45 A HA 0.207 4.527 4.320 -0.000 0.000 0.167 45 A C -0.456 177.146 177.584 0.029 0.000 1.664 45 A CA 0.430 52.483 52.037 0.028 0.000 1.093 45 A CB -0.112 18.903 19.000 0.025 0.000 1.149 45 A HN 0.638 nan 8.150 nan 0.000 0.424 46 Q N -1.824 117.993 119.800 0.028 0.000 3.236 46 Q HA -0.074 4.266 4.340 -0.000 0.000 0.024 46 Q C -1.350 174.664 176.000 0.023 0.000 1.713 46 Q CA 0.771 56.592 55.803 0.030 0.000 0.236 46 Q CB -0.798 27.964 28.738 0.040 0.000 0.735 46 Q HN 0.763 nan 8.270 nan 0.000 0.322 47 K N 0.768 121.179 120.400 0.018 0.000 2.501 47 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 47 K C 0.201 176.800 176.600 -0.002 0.000 0.934 47 K CA -0.169 56.123 56.287 0.009 0.000 0.797 47 K CB 2.019 34.524 32.500 0.007 0.000 1.270 47 K HN 0.806 nan 8.250 nan 0.000 0.431 48 T N -1.324 113.224 114.554 -0.010 0.000 2.889 48 T HA 0.118 4.468 4.350 -0.000 0.000 0.340 48 T C 0.984 175.660 174.700 -0.040 0.000 1.145 48 T CA -0.422 61.657 62.100 -0.034 0.000 0.986 48 T CB 0.277 69.124 68.868 -0.034 0.000 1.461 48 T HN 0.747 nan 8.240 nan 0.000 0.541 49 R N -0.188 120.277 120.500 -0.059 0.000 2.363 49 R HA 0.565 4.905 4.340 -0.000 0.000 0.236 49 R C 1.229 177.498 176.300 -0.050 0.000 0.966 49 R CA 0.305 56.369 56.100 -0.060 0.000 1.100 49 R CB -0.383 29.868 30.300 -0.083 0.000 1.125 49 R HN 0.555 nan 8.270 nan 0.000 0.514 50 A N 0.585 123.383 122.820 -0.036 0.000 2.066 50 A HA 0.142 4.462 4.320 -0.000 0.000 0.198 50 A C 1.505 179.078 177.584 -0.018 0.000 1.405 50 A CA -0.301 51.719 52.037 -0.027 0.000 0.973 50 A CB 0.357 19.344 19.000 -0.022 0.000 1.026 50 A HN 0.183 nan 8.150 nan 0.000 0.474 51 E N 0.546 120.738 120.200 -0.014 0.000 2.216 51 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 51 E C 0.357 176.954 176.600 -0.004 0.000 0.988 51 E CA 0.356 56.752 56.400 -0.006 0.000 0.834 51 E CB -0.365 29.334 29.700 -0.001 0.000 0.772 51 E HN 0.319 nan 8.360 nan 0.000 0.479 52 V N 2.490 122.400 119.914 -0.007 0.000 2.673 52 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 52 V C 0.829 176.921 176.094 -0.002 0.000 1.046 52 V CA 0.503 62.803 62.300 -0.001 0.000 1.126 52 V CB 0.774 32.596 31.823 -0.001 0.000 0.934 52 V HN 0.189 nan 8.190 nan 0.000 0.487 53 T N 2.084 116.641 114.554 0.005 0.000 2.870 53 T HA 0.807 5.157 4.350 -0.000 0.000 0.277 53 T C 0.660 175.366 174.700 0.010 0.000 1.000 53 T CA 0.561 62.664 62.100 0.005 0.000 0.982 53 T CB 1.873 70.745 68.868 0.006 0.000 1.249 53 T HN 1.287 nan 8.240 nan 0.000 0.589 54 G N 0.770 109.576 108.800 0.009 0.000 3.532 54 G HA2 0.147 4.107 3.960 -0.000 0.000 0.196 54 G HA3 0.147 4.107 3.960 -0.000 0.000 0.196 54 G C 0.437 175.342 174.900 0.008 0.000 2.074 54 G CA 0.737 45.845 45.100 0.013 0.000 1.323 54 G HN 1.987 nan 8.290 nan 0.000 0.439 55 S N -2.293 113.408 115.700 0.002 0.000 4.335 55 S HA 0.569 5.039 4.470 -0.000 0.000 0.258 55 S C 0.752 175.346 174.600 -0.010 0.000 0.994 55 S CA 1.019 59.219 58.200 -0.001 0.000 1.232 55 S CB 0.643 63.846 63.200 0.004 0.000 1.887 55 S HN 2.149 nan 8.310 nan 0.000 0.421 56 G N 0.494 109.289 108.800 -0.009 0.000 5.364 56 G HA2 0.310 4.270 3.960 -0.000 0.000 0.220 56 G HA3 0.310 4.270 3.960 -0.000 0.000 0.220 56 G C -0.683 174.215 174.900 -0.003 0.000 0.838 56 G CA -0.399 44.694 45.100 -0.013 0.000 0.727 56 G HN 0.359 nan 8.290 nan 0.000 0.303 57 K N 1.135 121.533 120.400 -0.003 0.000 2.368 57 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 57 K C -0.358 176.240 176.600 -0.003 0.000 1.035 57 K CA 0.023 56.318 56.287 0.013 0.000 0.973 57 K CB 1.313 33.823 32.500 0.016 0.000 0.957 57 K HN 0.062 nan 8.250 nan 0.000 0.474 58 K N 4.221 124.656 120.400 0.058 0.000 2.394 58 K HA 0.354 4.674 4.320 -0.000 0.000 0.260 58 K C -2.530 174.102 176.600 0.053 0.000 0.967 58 K CA -1.833 54.486 56.287 0.052 0.000 0.855 58 K CB 1.298 33.979 32.500 0.302 0.000 1.101 58 K HN 0.229 nan 8.250 nan 0.000 0.433 59 P HA 0.307 nan 4.420 nan 0.000 0.285 59 P C -0.762 176.262 177.300 -0.460 0.000 1.259 59 P CA -0.425 62.569 63.100 -0.177 0.000 0.794 59 P CB 0.732 32.352 31.700 -0.132 0.000 0.940 60 W N 0.638 121.947 121.300 0.015 0.000 4.467 60 W HA 0.351 5.011 4.660 -0.000 0.000 0.418 60 W C 0.886 177.415 176.519 0.017 0.000 3.437 60 W CA -0.343 57.008 57.345 0.010 0.000 1.144 60 W CB -0.048 29.409 29.460 -0.004 0.000 2.107 60 W HN 0.037 nan 8.180 nan 0.000 0.367 61 R N 1.155 121.881 120.500 0.377 0.000 3.922 61 R HA -0.248 4.092 4.340 -0.000 0.000 0.447 61 R C 0.941 177.369 176.300 0.214 0.000 1.035 61 R CA 1.626 57.850 56.100 0.205 0.000 1.289 61 R CB -1.893 28.486 30.300 0.133 0.000 1.906 61 R HN 0.743 nan 8.270 nan 0.000 0.540 62 Q N 0.644 120.674 119.800 0.383 0.000 2.733 62 Q HA -0.267 4.073 4.340 -0.000 0.000 0.479 62 Q C -0.490 175.619 176.000 0.181 0.000 0.487 62 Q CA 2.504 58.531 55.803 0.373 0.000 1.014 62 Q CB -0.298 28.656 28.738 0.361 0.000 1.835 62 Q HN 0.171 nan 8.270 nan 0.000 1.126 63 K N 0.985 121.457 120.400 0.120 0.000 2.255 63 K HA 0.049 4.369 4.320 -0.000 0.000 0.269 63 K C 0.379 177.016 176.600 0.062 0.000 1.158 63 K CA 1.203 57.535 56.287 0.074 0.000 1.155 63 K CB -0.433 32.093 32.500 0.042 0.000 0.889 63 K HN 0.699 nan 8.250 nan 0.000 0.440 64 G N 1.515 110.352 108.800 0.061 0.000 2.559 64 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.202 64 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.202 64 G C 0.293 175.221 174.900 0.047 0.000 0.992 64 G CA 0.027 45.155 45.100 0.047 0.000 0.764 64 G HN 0.571 nan 8.290 nan 0.000 0.525 65 T N -0.789 113.799 114.554 0.057 0.000 2.949 65 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 65 T C 1.840 176.564 174.700 0.040 0.000 1.034 65 T CA 0.817 62.947 62.100 0.049 0.000 1.018 65 T CB 1.113 70.016 68.868 0.059 0.000 1.135 65 T HN 0.765 nan 8.240 nan 0.000 0.532 66 G N 1.850 110.668 108.800 0.029 0.000 2.587 66 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 66 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 66 G C 0.572 175.486 174.900 0.023 0.000 1.240 66 G CA 1.072 46.185 45.100 0.021 0.000 0.794 66 G HN 0.997 nan 8.290 nan 0.000 0.580 67 R N 0.543 121.056 120.500 0.020 0.000 2.619 67 R HA 0.338 4.678 4.340 -0.000 0.000 0.268 67 R C -0.140 176.176 176.300 0.026 0.000 0.990 67 R CA 0.549 56.660 56.100 0.018 0.000 1.092 67 R CB 0.249 30.556 30.300 0.013 0.000 0.935 67 R HN 0.240 nan 8.270 nan 0.000 0.415 68 A N 3.509 126.344 122.820 0.025 0.000 2.343 68 A HA 0.324 4.644 4.320 -0.000 0.000 0.305 68 A C 0.601 178.189 177.584 0.007 0.000 1.308 68 A CA -0.267 51.790 52.037 0.034 0.000 0.949 68 A CB -0.085 18.937 19.000 0.037 0.000 1.148 68 A HN 0.992 nan 8.150 nan 0.000 0.545 69 R N 1.030 121.545 120.500 0.025 0.000 1.467 69 R HA -0.285 4.055 4.340 -0.000 0.000 0.058 69 R C 0.776 176.706 176.300 -0.616 0.000 0.956 69 R CA 2.591 58.666 56.100 -0.040 0.000 1.821 69 R CB -1.694 28.655 30.300 0.082 0.000 0.298 69 R HN 2.021 nan 8.270 nan 0.000 0.684 70 S N -1.016 114.409 115.700 -0.458 0.000 3.634 70 S HA -0.112 4.358 4.470 -0.000 0.000 0.501 70 S C 0.813 174.728 174.600 -1.142 0.000 0.789 70 S CA 1.179 59.005 58.200 -0.623 0.000 1.378 70 S CB -1.142 61.813 63.200 -0.409 0.000 0.896 70 S HN 0.911 nan 8.310 nan 0.000 0.703 71 G N 1.687 110.071 108.800 -0.692 0.000 2.408 71 G HA2 0.339 4.299 3.960 -0.000 0.000 0.215 71 G HA3 0.339 4.299 3.960 -0.000 0.000 0.215 71 G C 0.465 175.200 174.900 -0.274 0.000 1.156 71 G CA 0.828 45.755 45.100 -0.289 0.000 0.793 71 G HN 1.475 nan 8.290 nan 0.000 0.535 72 S N -1.811 113.581 115.700 -0.513 0.000 2.550 72 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 72 S C -0.115 173.961 174.600 -0.873 0.000 1.145 72 S CA -0.715 57.197 58.200 -0.480 0.000 0.852 72 S CB 1.472 64.499 63.200 -0.288 0.000 1.119 72 S HN 0.124 nan 8.310 nan 0.000 0.465 73 I N 2.937 123.135 120.570 -0.621 0.000 3.528 73 I HA 0.254 4.424 4.170 -0.000 0.000 0.298 73 I C 0.976 176.746 176.117 -0.578 0.000 1.281 73 I CA 1.105 62.018 61.300 -0.646 0.000 1.269 73 I CB -0.368 37.568 38.000 -0.107 0.000 1.013 73 I HN 0.605 nan 8.210 nan 0.000 0.512 74 K N -0.557 119.511 120.400 -0.552 0.000 2.517 74 K HA 0.203 4.523 4.320 -0.000 0.000 0.210 74 K C 0.687 177.195 176.600 -0.153 0.000 1.166 74 K CA 0.150 56.308 56.287 -0.216 0.000 1.030 74 K CB 0.468 32.895 32.500 -0.123 0.000 0.974 74 K HN 0.339 nan 8.250 nan 0.000 0.585 75 S N 1.400 116.940 115.700 -0.267 0.000 2.566 75 S HA 0.074 4.544 4.470 -0.000 0.000 0.280 75 S C -1.931 172.697 174.600 0.046 0.000 1.343 75 S CA -0.877 57.255 58.200 -0.112 0.000 1.036 75 S CB 0.631 63.743 63.200 -0.146 0.000 0.866 75 S HN -0.150 nan 8.310 nan 0.000 0.526 76 P HA -0.066 nan 4.420 nan 0.000 0.221 76 P C 1.092 178.445 177.300 0.088 0.000 1.145 76 P CA 0.849 63.967 63.100 0.030 0.000 0.795 76 P CB -0.176 31.503 31.700 -0.035 0.000 0.775 77 I N -4.117 116.529 120.570 0.127 0.000 3.334 77 I HA -0.067 4.103 4.170 -0.000 0.000 0.282 77 I C 1.101 177.360 176.117 0.238 0.000 1.313 77 I CA 0.517 61.911 61.300 0.156 0.000 1.396 77 I CB -0.905 37.195 38.000 0.166 0.000 1.054 77 I HN 0.066 nan 8.210 nan 0.000 0.495 78 W N 2.596 123.868 121.300 -0.046 0.000 2.436 78 W HA 0.234 4.894 4.660 -0.000 0.000 0.347 78 W C 1.376 177.873 176.519 -0.036 0.000 1.136 78 W CA -0.712 56.605 57.345 -0.046 0.000 1.286 78 W CB 1.670 31.099 29.460 -0.052 0.000 1.253 78 W HN -0.022 nan 8.180 nan 0.000 0.617 79 R N 0.561 120.983 120.500 -0.131 0.000 0.595 79 R HA -0.042 4.298 4.340 -0.000 0.000 0.044 79 R C 0.417 176.753 176.300 0.061 0.000 0.435 79 R CA 0.708 56.770 56.100 -0.063 0.000 2.175 79 R CB -0.889 29.322 30.300 -0.149 0.000 0.479 79 R HN 0.478 nan 8.270 nan 0.000 0.808 80 S N 0.434 116.161 115.700 0.044 0.000 4.268 80 S HA -0.107 4.363 4.470 -0.000 0.000 0.291 80 S C 0.295 174.958 174.600 0.105 0.000 0.440 80 S CA 0.837 59.083 58.200 0.076 0.000 1.363 80 S CB -1.748 61.507 63.200 0.092 0.000 1.853 80 S HN 0.937 nan 8.310 nan 0.000 0.331 81 G N 1.810 110.651 108.800 0.067 0.000 2.954 81 G HA2 0.325 4.285 3.960 -0.000 0.000 0.672 81 G HA3 0.325 4.285 3.960 -0.000 0.000 0.672 81 G C 0.420 175.361 174.900 0.068 0.000 1.598 81 G CA -0.249 44.885 45.100 0.056 0.000 1.063 81 G HN 2.176 nan 8.290 nan 0.000 0.584 82 G N -1.326 107.495 108.800 0.036 0.000 2.467 82 G HA2 0.349 4.309 3.960 -0.000 0.000 0.226 82 G HA3 0.349 4.309 3.960 -0.000 0.000 0.226 82 G C -0.166 174.734 174.900 0.000 0.000 1.162 82 G CA 0.198 45.311 45.100 0.021 0.000 0.838 82 G HN 1.792 nan 8.290 nan 0.000 0.498 83 V N 1.477 121.387 119.914 -0.007 0.000 2.521 83 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 83 V C 1.965 178.017 176.094 -0.070 0.000 1.034 83 V CA 0.989 63.282 62.300 -0.011 0.000 1.045 83 V CB 0.702 32.532 31.823 0.011 0.000 0.974 83 V HN 0.586 nan 8.190 nan 0.000 0.480 84 T N 3.527 118.017 114.554 -0.107 0.000 2.701 84 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 84 T C 0.712 175.072 174.700 -0.567 0.000 1.040 84 T CA 1.713 63.602 62.100 -0.351 0.000 1.147 84 T CB -0.234 68.421 68.868 -0.355 0.000 0.865 84 T HN 0.508 nan 8.240 nan 0.000 0.426 85 F N 1.414 121.372 119.950 0.015 0.000 2.881 85 F HA 0.641 5.168 4.527 0.000 0.000 0.343 85 F C 0.810 176.617 175.800 0.012 0.000 1.233 85 F CA -1.608 56.399 58.000 0.012 0.000 1.262 85 F CB -0.434 38.573 39.000 0.011 0.000 0.980 85 F HN 0.087 nan 8.300 nan 0.000 0.506 86 A N 1.460 124.344 122.820 0.107 0.000 2.589 86 A HA 0.259 4.579 4.320 -0.000 0.000 0.265 86 A C 0.792 178.429 177.584 0.089 0.000 0.973 86 A CA 0.659 52.743 52.037 0.078 0.000 0.902 86 A CB -0.567 18.455 19.000 0.038 0.000 0.846 86 A HN 0.535 nan 8.150 nan 0.000 0.489 87 A N 4.895 127.763 122.820 0.080 0.000 2.327 87 A HA 0.610 4.930 4.320 -0.000 0.000 0.283 87 A C 0.803 178.412 177.584 0.042 0.000 1.127 87 A CA -0.678 51.396 52.037 0.061 0.000 0.810 87 A CB 0.331 19.365 19.000 0.056 0.000 1.066 87 A HN 0.864 nan 8.150 nan 0.000 0.492 88 R N 1.128 121.646 120.500 0.029 0.000 2.574 88 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 88 R C -2.563 173.745 176.300 0.013 0.000 1.157 88 R CA -2.144 53.967 56.100 0.019 0.000 1.187 88 R CB -1.170 29.137 30.300 0.011 0.000 1.179 88 R HN 0.407 nan 8.270 nan 0.000 0.600 89 P HA -0.095 nan 4.420 nan 0.000 0.264 89 P C -0.553 176.735 177.300 -0.019 0.000 1.173 89 P CA 0.638 63.743 63.100 0.008 0.000 0.761 89 P CB 0.394 32.097 31.700 0.005 0.000 0.794 90 Q N 2.109 121.894 119.800 -0.025 0.000 2.353 90 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 90 Q C -1.622 174.211 176.000 -0.279 0.000 1.045 90 Q CA -0.593 55.115 55.803 -0.159 0.000 0.811 90 Q CB 1.356 30.013 28.738 -0.136 0.000 1.305 90 Q HN 0.266 nan 8.270 nan 0.000 0.447 91 D N 1.188 121.349 120.400 -0.399 0.000 2.408 91 D HA 0.304 4.944 4.640 -0.000 0.000 0.243 91 D C -0.688 175.368 176.300 -0.406 0.000 1.075 91 D CA -0.309 53.518 54.000 -0.288 0.000 0.832 91 D CB 0.752 41.479 40.800 -0.122 0.000 1.162 91 D HN 0.732 nan 8.370 nan 0.000 0.515 92 H N 0.730 119.795 119.070 -0.009 0.000 2.784 92 H HA 0.333 4.889 4.556 -0.000 0.000 0.273 92 H C 0.067 175.385 175.328 -0.016 0.000 1.112 92 H CA -0.380 55.663 56.048 -0.009 0.000 1.162 92 H CB 0.463 30.224 29.762 -0.003 0.000 1.586 92 H HN 0.144 nan 8.280 nan 0.000 0.548 93 S N 2.991 118.727 115.700 0.061 0.000 2.555 93 S HA -0.013 4.457 4.470 -0.000 0.000 0.293 93 S C 0.431 175.034 174.600 0.004 0.000 1.248 93 S CA -0.205 58.005 58.200 0.016 0.000 1.096 93 S CB 0.387 63.579 63.200 -0.014 0.000 0.881 93 S HN 0.314 nan 8.310 nan 0.000 0.498 94 Q N 2.462 122.264 119.800 0.003 0.000 2.368 94 Q HA 0.149 4.489 4.340 -0.000 0.000 0.237 94 Q C 1.347 177.338 176.000 -0.016 0.000 0.987 94 Q CA -0.318 55.485 55.803 -0.001 0.000 0.896 94 Q CB 0.643 29.385 28.738 0.006 0.000 1.241 94 Q HN 0.669 nan 8.270 nan 0.000 0.485 95 K N 0.731 121.124 120.400 -0.012 0.000 2.097 95 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 95 K C -0.164 176.423 176.600 -0.022 0.000 1.049 95 K CA 0.595 56.871 56.287 -0.018 0.000 0.933 95 K CB 0.090 32.583 32.500 -0.011 0.000 0.717 95 K HN 0.445 nan 8.250 nan 0.000 0.442 96 V N 2.320 122.230 119.914 -0.005 0.000 4.511 96 V HA -0.218 3.902 4.120 -0.000 0.000 0.437 96 V C -0.346 175.756 176.094 0.014 0.000 0.684 96 V CA 0.613 62.921 62.300 0.014 0.000 1.739 96 V CB -1.517 30.303 31.823 -0.006 0.000 2.089 96 V HN 0.579 nan 8.190 nan 0.000 0.487 97 N N 4.522 123.241 118.700 0.033 0.000 2.438 97 N HA 0.017 4.757 4.740 -0.000 0.000 0.267 97 N C 0.431 175.974 175.510 0.055 0.000 1.222 97 N CA 0.088 53.157 53.050 0.031 0.000 0.930 97 N CB 0.681 39.187 38.487 0.031 0.000 1.083 97 N HN 0.798 nan 8.380 nan 0.000 0.476 98 K N 4.082 124.501 120.400 0.030 0.000 2.034 98 K HA -0.035 4.285 4.320 -0.000 0.000 0.225 98 K C 0.475 177.118 176.600 0.072 0.000 1.190 98 K CA 0.452 56.765 56.287 0.043 0.000 1.152 98 K CB -0.060 32.437 32.500 -0.004 0.000 1.300 98 K HN 0.737 nan 8.250 nan 0.000 0.268 99 K N 2.085 122.551 120.400 0.110 0.000 1.122 99 K HA -0.024 4.296 4.320 -0.000 0.000 0.071 99 K C 0.709 177.352 176.600 0.072 0.000 2.379 99 K CA 0.107 56.444 56.287 0.083 0.000 0.982 99 K CB -0.510 32.019 32.500 0.048 0.000 2.642 99 K HN 0.407 nan 8.250 nan 0.000 0.324 100 M N 0.480 120.129 119.600 0.080 0.000 2.541 100 M HA 0.082 4.562 4.480 -0.000 0.000 0.252 100 M C 1.501 177.852 176.300 0.085 0.000 1.125 100 M CA 0.668 56.003 55.300 0.059 0.000 1.091 100 M CB 0.019 32.648 32.600 0.048 0.000 1.420 100 M HN 0.267 nan 8.290 nan 0.000 0.486 101 Y N 1.181 121.487 120.300 0.010 0.000 2.337 101 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 101 Y C 2.102 178.012 175.900 0.017 0.000 1.123 101 Y CA 1.442 59.554 58.100 0.021 0.000 1.201 101 Y CB 0.059 38.533 38.460 0.024 0.000 1.011 101 Y HN -0.002 nan 8.280 nan 0.000 0.545 102 R N -0.260 120.226 120.500 -0.023 0.000 2.052 102 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 102 R C 2.614 178.842 176.300 -0.119 0.000 1.149 102 R CA 1.002 57.032 56.100 -0.116 0.000 0.962 102 R CB -1.056 29.269 30.300 0.043 0.000 0.856 102 R HN 0.402 nan 8.270 nan 0.000 0.433 103 G N 0.371 109.141 108.800 -0.050 0.000 2.537 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 103 G C 1.257 176.116 174.900 -0.069 0.000 1.111 103 G CA 1.024 46.095 45.100 -0.048 0.000 0.748 103 G HN 0.431 nan 8.290 nan 0.000 0.564 104 A N -0.120 122.642 122.820 -0.097 0.000 1.993 104 A HA 0.371 4.691 4.320 -0.000 0.000 0.207 104 A C 2.111 179.611 177.584 -0.138 0.000 1.224 104 A CA 0.381 52.361 52.037 -0.096 0.000 0.749 104 A CB -0.278 18.679 19.000 -0.072 0.000 0.884 104 A HN 0.260 nan 8.150 nan 0.000 0.467 105 L N 0.326 121.398 121.223 -0.251 0.000 2.189 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 105 L C 1.874 178.620 176.870 -0.207 0.000 1.097 105 L CA 2.077 56.748 54.840 -0.283 0.000 0.764 105 L CB -0.649 41.139 42.059 -0.451 0.000 0.900 105 L HN 0.439 nan 8.230 nan 0.000 0.436 106 K N -1.062 119.224 120.400 -0.189 0.000 2.103 106 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 106 K C 2.032 178.524 176.600 -0.180 0.000 1.052 106 K CA 1.414 57.568 56.287 -0.221 0.000 0.945 106 K CB -0.033 32.365 32.500 -0.171 0.000 0.722 106 K HN 0.184 nan 8.250 nan 0.000 0.443 107 S N 0.978 116.636 115.700 -0.069 0.000 2.470 107 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 107 S C 1.623 176.303 174.600 0.134 0.000 1.006 107 S CA 0.347 58.582 58.200 0.057 0.000 0.934 107 S CB 0.065 63.336 63.200 0.118 0.000 0.778 107 S HN 0.233 nan 8.310 nan 0.000 0.517 108 I N 1.022 121.629 120.570 0.061 0.000 3.251 108 I HA 0.069 4.239 4.170 -0.000 0.000 0.277 108 I C 1.357 177.452 176.117 -0.036 0.000 1.268 108 I CA 0.723 62.062 61.300 0.066 0.000 1.449 108 I CB -0.045 37.973 38.000 0.030 0.000 1.083 108 I HN 0.241 nan 8.210 nan 0.000 0.464 109 L N -0.477 120.678 121.223 -0.114 0.000 2.349 109 L HA 0.134 4.474 4.340 -0.000 0.000 0.200 109 L C 2.462 179.215 176.870 -0.196 0.000 1.064 109 L CA 1.335 56.066 54.840 -0.180 0.000 0.821 109 L CB -0.434 41.430 42.059 -0.324 0.000 1.027 109 L HN -0.037 nan 8.230 nan 0.000 0.476 110 S N -0.228 115.317 115.700 -0.258 0.000 2.348 110 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 110 S C 1.770 176.343 174.600 -0.045 0.000 1.033 110 S CA 1.246 59.364 58.200 -0.137 0.000 1.010 110 S CB -0.275 62.855 63.200 -0.116 0.000 0.891 110 S HN 0.419 nan 8.310 nan 0.000 0.442 111 E N 1.100 121.239 120.200 -0.101 0.000 2.265 111 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 111 E C 1.769 178.281 176.600 -0.145 0.000 0.996 111 E CA 0.385 56.666 56.400 -0.199 0.000 0.832 111 E CB -0.248 29.143 29.700 -0.515 0.000 0.756 111 E HN 0.312 nan 8.360 nan 0.000 0.491 112 L N 0.450 121.620 121.223 -0.088 0.000 2.376 112 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 112 L C 2.054 178.933 176.870 0.015 0.000 1.133 112 L CA 0.832 55.648 54.840 -0.039 0.000 0.816 112 L CB -0.170 41.875 42.059 -0.023 0.000 0.933 112 L HN 0.016 nan 8.230 nan 0.000 0.449 113 V N -1.074 118.874 119.914 0.057 0.000 3.523 113 V HA 0.008 4.128 4.120 -0.000 0.000 0.255 113 V C 2.449 178.569 176.094 0.044 0.000 1.226 113 V CA 0.375 62.736 62.300 0.101 0.000 1.092 113 V CB 0.156 32.140 31.823 0.269 0.000 0.817 113 V HN 0.355 nan 8.190 nan 0.000 0.458 114 R N -0.270 120.238 120.500 0.013 0.000 2.066 114 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 114 R C 1.405 177.687 176.300 -0.030 0.000 1.131 114 R CA 1.042 57.135 56.100 -0.013 0.000 0.955 114 R CB -0.155 30.122 30.300 -0.039 0.000 0.851 114 R HN 0.361 nan 8.270 nan 0.000 0.432 115 Q N 1.754 121.524 119.800 -0.050 0.000 2.292 115 Q HA -0.034 4.306 4.340 -0.000 0.000 0.247 115 Q C -0.648 175.334 176.000 -0.030 0.000 0.911 115 Q CA 0.365 56.139 55.803 -0.048 0.000 0.948 115 Q CB -0.296 28.400 28.738 -0.069 0.000 1.093 115 Q HN 0.410 nan 8.270 nan 0.000 0.428 116 D N -1.109 119.279 120.400 -0.020 0.000 2.814 116 D HA -0.264 4.376 4.640 -0.000 0.000 0.225 116 D C 0.443 176.735 176.300 -0.014 0.000 1.170 116 D CA 0.809 54.800 54.000 -0.015 0.000 0.638 116 D CB -0.980 39.808 40.800 -0.020 0.000 1.050 116 D HN 0.210 nan 8.370 nan 0.000 0.418 117 R N -1.178 119.315 120.500 -0.010 0.000 2.356 117 R HA 0.356 4.696 4.340 -0.000 0.000 0.234 117 R C -0.059 176.243 176.300 0.003 0.000 0.929 117 R CA -0.317 55.780 56.100 -0.005 0.000 1.084 117 R CB 0.139 30.435 30.300 -0.007 0.000 1.105 117 R HN 0.295 nan 8.270 nan 0.000 0.515 118 L N 1.711 122.937 121.223 0.006 0.000 2.318 118 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 118 L C -0.720 176.140 176.870 -0.017 0.000 1.008 118 L CA -0.758 54.089 54.840 0.012 0.000 0.846 118 L CB 1.392 43.487 42.059 0.059 0.000 1.220 118 L HN 0.095 nan 8.230 nan 0.000 0.423 119 I N 3.663 124.212 120.570 -0.036 0.000 2.310 119 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 119 I C -0.265 175.803 176.117 -0.081 0.000 1.073 119 I CA -0.674 60.586 61.300 -0.067 0.000 1.216 119 I CB 1.285 39.231 38.000 -0.090 0.000 1.415 119 I HN 0.332 nan 8.210 nan 0.000 0.480 120 V N 7.924 127.794 119.914 -0.073 0.000 2.583 120 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 120 V C 0.097 176.141 176.094 -0.083 0.000 1.051 120 V CA -0.000 62.258 62.300 -0.069 0.000 1.010 120 V CB 1.566 33.346 31.823 -0.072 0.000 0.988 120 V HN 0.665 nan 8.190 nan 0.000 0.478 121 V N 3.415 123.287 119.914 -0.070 0.000 2.567 121 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 121 V C -0.257 175.844 176.094 0.013 0.000 1.047 121 V CA -0.849 61.411 62.300 -0.067 0.000 0.880 121 V CB 1.467 33.174 31.823 -0.192 0.000 1.009 121 V HN 0.975 nan 8.190 nan 0.000 0.429 122 E N 4.836 125.047 120.200 0.018 0.000 2.271 122 E HA 0.102 4.452 4.350 -0.000 0.000 0.255 122 E C 0.141 176.790 176.600 0.081 0.000 1.177 122 E CA 0.271 56.694 56.400 0.038 0.000 0.946 122 E CB 0.057 29.770 29.700 0.022 0.000 1.009 122 E HN 0.871 nan 8.360 nan 0.000 0.451 123 K N 4.060 124.515 120.400 0.092 0.000 6.536 123 K HA -0.228 4.092 4.320 -0.000 0.000 0.703 123 K C -2.044 174.672 176.600 0.194 0.000 1.892 123 K CA 0.644 56.994 56.287 0.105 0.000 1.651 123 K CB -0.847 31.692 32.500 0.064 0.000 1.852 123 K HN 0.546 nan 8.250 nan 0.000 0.324 124 F N 4.153 124.106 119.950 0.005 0.000 3.051 124 F HA 0.403 4.930 4.527 -0.000 0.000 0.363 124 F C -0.435 175.370 175.800 0.008 0.000 1.257 124 F CA -0.152 57.851 58.000 0.005 0.000 1.126 124 F CB 1.497 40.498 39.000 0.002 0.000 1.476 124 F HN 0.386 nan 8.300 nan 0.000 0.576 125 S N 2.509 117.987 115.700 -0.370 0.000 3.986 125 S HA 0.873 5.343 4.470 -0.000 0.000 0.228 125 S C -1.094 173.244 174.600 -0.436 0.000 1.044 125 S CA -0.504 57.525 58.200 -0.286 0.000 1.556 125 S CB 1.664 64.793 63.200 -0.119 0.000 1.056 125 S HN 0.475 nan 8.310 nan 0.000 0.715 126 V N 0.436 120.210 119.914 -0.234 0.000 3.304 126 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 126 V C -0.857 175.176 176.094 -0.102 0.000 1.640 126 V CA -0.699 61.484 62.300 -0.195 0.000 1.051 126 V CB 1.736 33.455 31.823 -0.173 0.000 1.175 126 V HN 0.940 nan 8.190 nan 0.000 0.475 127 E N 2.145 122.299 120.200 -0.076 0.000 3.798 127 E HA 0.469 4.819 4.350 -0.000 0.000 0.565 127 E C 0.337 176.922 176.600 -0.025 0.000 0.242 127 E CA 0.485 56.858 56.400 -0.045 0.000 3.433 127 E CB -0.118 29.559 29.700 -0.037 0.000 2.362 127 E HN 1.026 nan 8.360 nan 0.000 0.333 128 A N 0.546 123.357 122.820 -0.016 0.000 2.261 128 A HA 0.496 4.816 4.320 -0.000 0.000 0.323 128 A C -2.346 175.239 177.584 0.002 0.000 1.107 128 A CA -1.790 50.245 52.037 -0.003 0.000 0.883 128 A CB -0.151 18.848 19.000 -0.003 0.000 1.251 128 A HN 0.241 nan 8.150 nan 0.000 0.502 129 P HA 0.006 nan 4.420 nan 0.000 0.251 129 P C -0.974 176.330 177.300 0.005 0.000 1.154 129 P CA 1.051 64.160 63.100 0.014 0.000 0.805 129 P CB -0.044 31.666 31.700 0.018 0.000 0.759 130 K N 2.071 122.472 120.400 0.002 0.000 2.764 130 K HA 0.173 4.493 4.320 -0.000 0.000 0.239 130 K C 0.218 176.814 176.600 -0.006 0.000 1.048 130 K CA -0.192 56.093 56.287 -0.003 0.000 1.057 130 K CB 0.894 33.391 32.500 -0.007 0.000 1.251 130 K HN 0.256 nan 8.250 nan 0.000 0.524 131 T N -1.466 113.083 114.554 -0.009 0.000 3.287 131 T HA 0.197 4.547 4.350 -0.000 0.000 0.253 131 T C 0.773 175.462 174.700 -0.019 0.000 0.975 131 T CA 0.012 62.102 62.100 -0.016 0.000 0.912 131 T CB 0.085 68.938 68.868 -0.025 0.000 1.071 131 T HN 0.543 nan 8.240 nan 0.000 0.578 132 K N -0.344 120.049 120.400 -0.012 0.000 2.648 132 K HA 0.255 4.575 4.320 -0.000 0.000 0.194 132 K C 1.090 177.688 176.600 -0.004 0.000 1.721 132 K CA -0.077 56.204 56.287 -0.010 0.000 1.183 132 K CB -0.020 32.474 32.500 -0.011 0.000 1.618 132 K HN 0.334 nan 8.250 nan 0.000 0.595 133 L N 1.443 122.664 121.223 -0.003 0.000 2.062 133 L HA 0.064 4.404 4.340 -0.000 0.000 0.202 133 L C 2.144 179.015 176.870 0.002 0.000 1.079 133 L CA 0.790 55.629 54.840 -0.002 0.000 0.755 133 L CB -0.239 41.817 42.059 -0.005 0.000 0.913 133 L HN 0.240 nan 8.230 nan 0.000 0.445 134 L N 0.571 121.793 121.223 -0.002 0.000 2.261 134 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 134 L C 2.278 179.160 176.870 0.018 0.000 1.114 134 L CA 1.863 56.705 54.840 0.003 0.000 0.777 134 L CB -0.859 41.197 42.059 -0.005 0.000 0.910 134 L HN 0.346 nan 8.230 nan 0.000 0.440 135 A N -1.083 121.744 122.820 0.011 0.000 1.832 135 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 135 A C 1.894 179.491 177.584 0.021 0.000 1.204 135 A CA 1.167 53.212 52.037 0.015 0.000 0.606 135 A CB -0.523 18.478 19.000 0.001 0.000 0.849 135 A HN 0.520 nan 8.150 nan 0.000 0.445 136 Q N -0.630 119.179 119.800 0.016 0.000 2.387 136 Q HA 0.024 4.364 4.340 -0.000 0.000 0.211 136 Q C 1.063 177.079 176.000 0.026 0.000 0.952 136 Q CA 0.795 56.609 55.803 0.018 0.000 0.957 136 Q CB 0.171 28.916 28.738 0.012 0.000 1.002 136 Q HN 0.587 nan 8.270 nan 0.000 0.502 137 K N 0.013 120.433 120.400 0.034 0.000 2.308 137 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 137 K C 1.649 178.298 176.600 0.083 0.000 1.049 137 K CA 0.256 56.572 56.287 0.048 0.000 0.991 137 K CB 0.358 32.878 32.500 0.034 0.000 0.836 137 K HN 0.109 nan 8.250 nan 0.000 0.500 138 L N 0.887 122.157 121.223 0.078 0.000 2.209 138 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 138 L C 1.877 178.783 176.870 0.060 0.000 1.094 138 L CA 1.027 55.922 54.840 0.091 0.000 0.790 138 L CB -0.365 41.743 42.059 0.081 0.000 0.932 138 L HN 0.132 nan 8.230 nan 0.000 0.447 139 K N -0.659 119.767 120.400 0.044 0.000 2.442 139 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 139 K C 1.004 177.622 176.600 0.030 0.000 1.042 139 K CA 1.153 57.458 56.287 0.031 0.000 0.958 139 K CB -0.184 32.330 32.500 0.024 0.000 0.766 139 K HN 0.171 nan 8.250 nan 0.000 0.474 140 D N 1.595 122.020 120.400 0.042 0.000 2.097 140 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 140 D C 1.618 177.939 176.300 0.036 0.000 0.984 140 D CA 1.476 55.501 54.000 0.042 0.000 0.826 140 D CB -0.125 40.709 40.800 0.058 0.000 0.973 140 D HN 0.280 nan 8.370 nan 0.000 0.460 141 M N -0.142 119.483 119.600 0.042 0.000 2.619 141 M HA 0.192 4.672 4.480 -0.000 0.000 0.251 141 M C 0.727 177.024 176.300 -0.005 0.000 1.106 141 M CA 0.388 55.691 55.300 0.005 0.000 1.086 141 M CB 0.013 32.595 32.600 -0.030 0.000 1.465 141 M HN 0.048 nan 8.290 nan 0.000 0.506 142 A N 0.028 122.854 122.820 0.010 0.000 2.876 142 A HA -0.122 4.197 4.320 -0.000 0.000 0.287 142 A C -0.470 177.116 177.584 0.003 0.000 1.455 142 A CA 0.074 52.115 52.037 0.006 0.000 0.744 142 A CB -2.353 16.647 19.000 0.000 0.000 1.041 142 A HN 0.330 nan 8.150 nan 0.000 0.500 143 L N 0.009 121.238 121.223 0.010 0.000 2.334 143 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 143 L C 0.463 177.348 176.870 0.025 0.000 1.013 143 L CA 0.312 55.159 54.840 0.012 0.000 0.816 143 L CB 1.704 43.768 42.059 0.008 0.000 1.278 143 L HN 0.684 nan 8.230 nan 0.000 0.431 144 E N -0.476 119.740 120.200 0.027 0.000 2.428 144 E HA 0.393 4.743 4.350 -0.000 0.000 0.259 144 E C -1.161 175.470 176.600 0.052 0.000 0.930 144 E CA -0.856 55.563 56.400 0.032 0.000 0.823 144 E CB 0.838 30.547 29.700 0.015 0.000 1.403 144 E HN 0.411 nan 8.360 nan 0.000 0.415 145 D N 0.042 120.470 120.400 0.046 0.000 2.810 145 D HA -0.129 4.511 4.640 -0.000 0.000 0.224 145 D C -0.783 175.654 176.300 0.228 0.000 1.222 145 D CA 0.581 54.624 54.000 0.072 0.000 0.698 145 D CB -0.995 39.806 40.800 0.001 0.000 0.961 145 D HN 0.262 nan 8.370 nan 0.000 0.403 146 V N 1.795 121.840 119.914 0.219 0.000 2.607 146 V HA 0.120 4.240 4.120 -0.000 0.000 0.289 146 V C 1.324 177.524 176.094 0.177 0.000 1.053 146 V CA -0.582 61.822 62.300 0.173 0.000 0.996 146 V CB 2.115 33.999 31.823 0.102 0.000 0.995 146 V HN 0.245 nan 8.190 nan 0.000 0.476 147 L N 4.716 125.946 121.223 0.012 0.000 2.276 147 L HA 0.399 4.739 4.340 -0.000 0.000 0.194 147 L C 0.354 177.132 176.870 -0.152 0.000 1.099 147 L CA 0.989 55.692 54.840 -0.229 0.000 0.800 147 L CB 0.185 42.078 42.059 -0.277 0.000 0.994 147 L HN 0.581 nan 8.230 nan 0.000 0.475 148 I N 1.429 121.957 120.570 -0.070 0.000 7.439 148 I HA -0.193 3.977 4.170 -0.000 0.000 0.126 148 I C -0.468 175.627 176.117 -0.038 0.000 1.840 148 I CA 0.524 61.807 61.300 -0.029 0.000 2.037 148 I CB -1.132 36.846 38.000 -0.037 0.000 3.653 148 I HN 0.358 nan 8.210 nan 0.000 0.169 149 I N 7.216 127.788 120.570 0.002 0.000 2.576 149 I HA 0.398 4.568 4.170 -0.000 0.000 0.279 149 I C 0.679 176.823 176.117 0.045 0.000 1.114 149 I CA 0.096 61.404 61.300 0.014 0.000 1.076 149 I CB 1.386 39.384 38.000 -0.003 0.000 1.212 149 I HN 0.746 nan 8.210 nan 0.000 0.472 150 T N 2.342 116.932 114.554 0.060 0.000 3.753 150 T HA 0.514 4.864 4.350 -0.000 0.000 0.299 150 T C 1.039 175.776 174.700 0.061 0.000 1.202 150 T CA 0.456 62.598 62.100 0.070 0.000 0.945 150 T CB 0.520 69.433 68.868 0.075 0.000 2.279 150 T HN 0.568 nan 8.240 nan 0.000 0.509 151 G N -1.561 107.274 108.800 0.058 0.000 2.695 151 G HA2 0.308 4.268 3.960 -0.000 0.000 0.205 151 G HA3 0.308 4.268 3.960 -0.000 0.000 0.205 151 G C 0.915 175.843 174.900 0.048 0.000 1.068 151 G CA 0.509 45.639 45.100 0.050 0.000 0.842 151 G HN 0.721 nan 8.290 nan 0.000 0.628 152 E N -0.742 119.489 120.200 0.052 0.000 2.626 152 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 152 E C 0.124 176.762 176.600 0.063 0.000 0.950 152 E CA -0.260 56.169 56.400 0.047 0.000 1.583 152 E CB 0.983 30.702 29.700 0.030 0.000 1.881 152 E HN 0.090 nan 8.360 nan 0.000 0.979 153 L N 3.409 124.678 121.223 0.076 0.000 2.277 153 L HA -0.174 4.166 4.340 -0.000 0.000 0.461 153 L C -1.307 175.621 176.870 0.097 0.000 1.003 153 L CA 0.604 55.511 54.840 0.113 0.000 1.248 153 L CB 0.016 42.193 42.059 0.197 0.000 1.025 153 L HN 0.361 nan 8.230 nan 0.000 0.523 154 D N 3.510 123.961 120.400 0.085 0.000 2.302 154 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 154 D C 0.386 176.739 176.300 0.088 0.000 1.094 154 D CA -0.462 53.571 54.000 0.055 0.000 0.897 154 D CB 1.089 41.908 40.800 0.033 0.000 1.200 154 D HN 0.563 nan 8.370 nan 0.000 0.429 155 E N 0.514 120.725 120.200 0.018 0.000 2.528 155 E HA -0.055 4.295 4.350 -0.000 0.000 0.237 155 E C -0.106 176.530 176.600 0.059 0.000 1.408 155 E CA 0.008 56.412 56.400 0.006 0.000 1.571 155 E CB -0.226 29.416 29.700 -0.097 0.000 1.395 155 E HN 0.373 nan 8.360 nan 0.000 0.438 156 N N -0.657 118.095 118.700 0.087 0.000 2.677 156 N HA -0.010 4.730 4.740 -0.000 0.000 0.242 156 N C 1.361 176.914 175.510 0.073 0.000 1.044 156 N CA 0.454 53.540 53.050 0.060 0.000 0.934 156 N CB 0.090 38.593 38.487 0.027 0.000 1.595 156 N HN 0.297 nan 8.380 nan 0.000 0.459 157 L N -0.688 120.580 121.223 0.076 0.000 2.179 157 L HA 0.317 4.657 4.340 -0.000 0.000 0.208 157 L C 1.893 178.813 176.870 0.082 0.000 1.096 157 L CA 1.418 56.289 54.840 0.052 0.000 0.779 157 L CB -1.109 40.963 42.059 0.022 0.000 0.922 157 L HN 0.001 nan 8.230 nan 0.000 0.443 158 F N 0.378 120.328 119.950 -0.000 0.000 2.161 158 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 158 F C 2.065 177.870 175.800 0.007 0.000 1.089 158 F CA 1.548 59.552 58.000 0.006 0.000 1.282 158 F CB -0.164 38.839 39.000 0.006 0.000 1.010 158 F HN 0.199 nan 8.300 nan 0.000 0.485 159 L N -0.548 120.829 121.223 0.256 0.000 2.551 159 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 159 L C 1.015 177.932 176.870 0.079 0.000 1.153 159 L CA 0.770 55.706 54.840 0.160 0.000 0.851 159 L CB -1.369 40.752 42.059 0.103 0.000 0.959 159 L HN 0.111 nan 8.230 nan 0.000 0.451 160 A N -2.383 120.466 122.820 0.048 0.000 2.468 160 A HA 0.727 5.047 4.320 -0.000 0.000 0.277 160 A C 1.306 178.874 177.584 -0.027 0.000 1.203 160 A CA -0.034 52.008 52.037 0.009 0.000 0.932 160 A CB 0.529 19.532 19.000 0.004 0.000 1.438 160 A HN 0.747 nan 8.150 nan 0.000 0.468 161 A N -1.553 121.250 122.820 -0.028 0.000 3.420 161 A HA -0.239 4.081 4.320 -0.000 0.000 0.269 161 A C 1.668 179.225 177.584 -0.046 0.000 1.122 161 A CA 2.087 54.101 52.037 -0.038 0.000 1.023 161 A CB -1.906 17.059 19.000 -0.057 0.000 1.099 161 A HN 0.801 nan 8.150 nan 0.000 0.860 162 R N -0.570 119.907 120.500 -0.039 0.000 2.054 162 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 162 R C 1.738 178.032 176.300 -0.010 0.000 1.176 162 R CA 1.038 57.125 56.100 -0.022 0.000 0.934 162 R CB -0.459 29.843 30.300 0.004 0.000 0.828 162 R HN 0.685 nan 8.270 nan 0.000 0.441 163 N N 0.855 119.542 118.700 -0.023 0.000 2.635 163 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 163 N C -0.279 175.149 175.510 -0.137 0.000 1.155 163 N CA 0.109 53.123 53.050 -0.058 0.000 0.927 163 N CB 0.156 38.612 38.487 -0.052 0.000 0.976 163 N HN 0.004 nan 8.380 nan 0.000 0.448 164 L N 1.759 122.929 121.223 -0.088 0.000 2.260 164 L HA 0.081 4.421 4.340 -0.000 0.000 0.289 164 L C 1.200 178.061 176.870 -0.015 0.000 1.057 164 L CA -0.017 54.766 54.840 -0.095 0.000 0.811 164 L CB 0.840 42.878 42.059 -0.035 0.000 1.184 164 L HN 0.149 nan 8.230 nan 0.000 0.429 165 H N 4.152 123.231 119.070 0.015 0.000 2.419 165 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 165 H C 0.982 176.329 175.328 0.031 0.000 1.044 165 H CA 1.529 57.585 56.048 0.013 0.000 1.178 165 H CB 0.095 29.855 29.762 -0.004 0.000 1.407 165 H HN 0.323 nan 8.280 nan 0.000 0.574 166 K N 0.708 121.215 120.400 0.177 0.000 2.633 166 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 166 K C -0.232 176.479 176.600 0.186 0.000 1.033 166 K CA 0.077 56.426 56.287 0.103 0.000 0.980 166 K CB -0.393 32.138 32.500 0.051 0.000 0.800 166 K HN 0.023 nan 8.250 nan 0.000 0.493 167 V N -0.674 119.345 119.914 0.175 0.000 2.789 167 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 167 V C -1.461 174.694 176.094 0.102 0.000 1.073 167 V CA -0.858 61.535 62.300 0.155 0.000 0.921 167 V CB 2.302 34.174 31.823 0.081 0.000 1.009 167 V HN 0.042 nan 8.190 nan 0.000 0.426 168 D N 2.272 122.693 120.400 0.034 0.000 2.614 168 D HA 0.635 5.275 4.640 -0.000 0.000 0.264 168 D C -1.010 175.185 176.300 -0.174 0.000 1.092 168 D CA 0.009 53.969 54.000 -0.065 0.000 1.071 168 D CB 2.588 43.359 40.800 -0.048 0.000 1.443 168 D HN 0.656 nan 8.370 nan 0.000 0.528 169 V N 0.143 119.868 119.914 -0.315 0.000 2.250 169 V HA 0.731 4.851 4.120 -0.000 0.000 0.268 169 V C -0.190 175.655 176.094 -0.415 0.000 1.043 169 V CA -0.622 61.385 62.300 -0.489 0.000 0.814 169 V CB 0.339 31.559 31.823 -1.006 0.000 1.072 169 V HN 0.352 nan 8.190 nan 0.000 0.451 170 R N 2.523 122.923 120.500 -0.166 0.000 2.939 170 R HA 0.816 5.156 4.340 -0.000 0.000 0.254 170 R C -0.497 175.820 176.300 0.028 0.000 1.123 170 R CA -0.389 55.696 56.100 -0.025 0.000 1.020 170 R CB 1.783 32.057 30.300 -0.043 0.000 1.206 170 R HN 0.875 nan 8.270 nan 0.000 0.491 171 D N -0.914 119.528 120.400 0.069 0.000 3.076 171 D HA 0.262 4.902 4.640 -0.000 0.000 0.301 171 D C 0.309 176.644 176.300 0.059 0.000 1.260 171 D CA -0.464 53.578 54.000 0.070 0.000 1.027 171 D CB 0.553 41.413 40.800 0.101 0.000 1.370 171 D HN 0.403 nan 8.370 nan 0.000 0.602 172 A N 0.419 123.275 122.820 0.061 0.000 1.828 172 A HA -0.015 4.306 4.320 -0.000 0.000 0.215 172 A C 1.561 179.184 177.584 0.065 0.000 1.203 172 A CA 2.412 54.485 52.037 0.059 0.000 0.614 172 A CB -1.595 17.438 19.000 0.056 0.000 0.844 172 A HN 0.692 nan 8.150 nan 0.000 0.445 173 T N -2.148 112.444 114.554 0.064 0.000 3.182 173 T HA 0.481 4.831 4.350 -0.000 0.000 0.274 173 T C 0.459 175.203 174.700 0.074 0.000 0.997 173 T CA 0.335 62.473 62.100 0.064 0.000 1.082 173 T CB -0.018 68.880 68.868 0.050 0.000 1.005 173 T HN 1.552 nan 8.240 nan 0.000 0.688 174 G N 2.197 111.047 108.800 0.084 0.000 3.034 174 G HA2 0.009 3.969 3.960 -0.000 0.000 0.222 174 G HA3 0.009 3.969 3.960 -0.000 0.000 0.222 174 G C -0.245 174.710 174.900 0.091 0.000 0.980 174 G CA -0.857 44.299 45.100 0.093 0.000 1.008 174 G HN 0.735 nan 8.290 nan 0.000 0.632 175 I N 2.403 123.033 120.570 0.100 0.000 2.505 175 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 175 I C -0.971 175.224 176.117 0.130 0.000 1.104 175 I CA -0.792 60.561 61.300 0.089 0.000 1.387 175 I CB 0.452 38.504 38.000 0.087 0.000 1.404 175 I HN 0.073 nan 8.210 nan 0.000 0.528 176 D N 9.870 130.307 120.400 0.062 0.000 2.440 176 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 176 D C -1.954 174.283 176.300 -0.105 0.000 1.084 176 D CA -1.275 52.751 54.000 0.044 0.000 0.843 176 D CB 1.553 42.361 40.800 0.014 0.000 1.097 176 D HN 0.295 nan 8.370 nan 0.000 0.531 177 P HA -0.159 nan 4.420 nan 0.000 0.222 177 P C 1.519 178.697 177.300 -0.202 0.000 1.142 177 P CA 0.398 63.420 63.100 -0.129 0.000 0.788 177 P CB 0.574 32.245 31.700 -0.049 0.000 0.767 178 V N 0.230 119.916 119.914 -0.380 0.000 2.283 178 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 178 V C 2.323 178.369 176.094 -0.080 0.000 1.039 178 V CA 2.700 64.831 62.300 -0.281 0.000 1.016 178 V CB -1.118 30.456 31.823 -0.414 0.000 0.650 178 V HN 0.244 nan 8.190 nan 0.000 0.449 179 S N 0.224 115.870 115.700 -0.089 0.000 2.383 179 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 179 S C 1.977 176.563 174.600 -0.023 0.000 1.026 179 S CA 1.684 59.862 58.200 -0.036 0.000 0.981 179 S CB -0.798 62.163 63.200 -0.397 0.000 0.818 179 S HN 0.576 nan 8.310 nan 0.000 0.472 180 L N -0.093 121.079 121.223 -0.085 0.000 2.079 180 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 180 L C 2.310 179.198 176.870 0.031 0.000 1.081 180 L CA 1.234 56.043 54.840 -0.051 0.000 0.752 180 L CB -0.530 41.494 42.059 -0.059 0.000 0.896 180 L HN 0.334 nan 8.230 nan 0.000 0.433 181 I N -0.633 119.966 120.570 0.048 0.000 3.904 181 I HA 0.151 4.321 4.170 -0.000 0.000 0.333 181 I C 1.637 177.814 176.117 0.101 0.000 1.361 181 I CA 0.197 61.536 61.300 0.066 0.000 1.116 181 I CB 0.235 38.272 38.000 0.062 0.000 1.028 181 I HN 0.026 nan 8.210 nan 0.000 0.398 182 A N -0.452 122.483 122.820 0.192 0.000 2.288 182 A HA 0.373 4.693 4.320 -0.000 0.000 0.216 182 A C 0.157 177.845 177.584 0.175 0.000 1.199 182 A CA 0.158 52.311 52.037 0.193 0.000 0.891 182 A CB -0.085 19.056 19.000 0.236 0.000 0.923 182 A HN 0.184 nan 8.150 nan 0.000 0.500 183 F N -0.528 119.409 119.950 -0.023 0.000 2.508 183 F HA 0.346 4.873 4.527 -0.000 0.000 0.325 183 F C 0.991 176.780 175.800 -0.019 0.000 1.090 183 F CA -1.667 56.321 58.000 -0.019 0.000 0.945 183 F CB 1.286 40.275 39.000 -0.018 0.000 1.156 183 F HN 0.106 nan 8.300 nan 0.000 0.463 184 D N 1.320 121.783 120.400 0.105 0.000 2.317 184 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 184 D C -0.264 176.072 176.300 0.060 0.000 0.966 184 D CA 1.021 55.052 54.000 0.052 0.000 0.876 184 D CB 0.391 41.196 40.800 0.009 0.000 0.927 184 D HN 0.476 nan 8.370 nan 0.000 0.519 185 K N 0.792 121.251 120.400 0.098 0.000 2.716 185 K HA 0.232 4.552 4.320 -0.000 0.000 0.249 185 K C -1.073 175.569 176.600 0.070 0.000 1.004 185 K CA -0.450 55.875 56.287 0.062 0.000 0.968 185 K CB 2.981 35.505 32.500 0.039 0.000 1.214 185 K HN -0.209 nan 8.250 nan 0.000 0.476 186 V N 3.743 123.678 119.914 0.035 0.000 2.686 186 V HA 0.186 4.306 4.120 -0.000 0.000 0.295 186 V C 0.952 177.036 176.094 -0.016 0.000 1.057 186 V CA -0.088 62.209 62.300 -0.004 0.000 1.012 186 V CB 1.487 33.296 31.823 -0.023 0.000 1.006 186 V HN 0.588 nan 8.190 nan 0.000 0.477 187 V N 5.786 125.687 119.914 -0.022 0.000 2.298 187 V HA 0.127 4.247 4.120 -0.000 0.000 0.226 187 V C 1.211 177.293 176.094 -0.019 0.000 1.053 187 V CA 1.159 63.445 62.300 -0.023 0.000 1.029 187 V CB -0.527 31.307 31.823 0.018 0.000 0.659 187 V HN 1.051 nan 8.190 nan 0.000 0.470 188 M N 0.904 120.507 119.600 0.005 0.000 4.047 188 M HA -0.154 4.326 4.480 -0.000 0.000 0.157 188 M C -0.029 176.284 176.300 0.022 0.000 1.532 188 M CA 0.535 55.846 55.300 0.019 0.000 1.097 188 M CB -0.464 32.149 32.600 0.021 0.000 1.346 188 M HN 0.789 nan 8.290 nan 0.000 0.191 189 T N 2.107 116.691 114.554 0.049 0.000 2.910 189 T HA 0.837 5.187 4.350 -0.000 0.000 0.279 189 T C 1.147 175.870 174.700 0.039 0.000 0.989 189 T CA -0.289 61.848 62.100 0.061 0.000 0.968 189 T CB 1.476 70.410 68.868 0.111 0.000 1.135 189 T HN 0.975 nan 8.240 nan 0.000 0.562 190 A N 0.383 123.226 122.820 0.038 0.000 1.883 190 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 190 A C 2.034 179.633 177.584 0.026 0.000 1.186 190 A CA 2.268 54.318 52.037 0.021 0.000 0.624 190 A CB -1.466 17.547 19.000 0.022 0.000 0.822 190 A HN 0.966 nan 8.150 nan 0.000 0.444 191 D N -0.241 120.181 120.400 0.037 0.000 2.106 191 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 191 D C 2.179 178.502 176.300 0.039 0.000 0.997 191 D CA 1.934 55.956 54.000 0.036 0.000 0.834 191 D CB -0.376 40.449 40.800 0.041 0.000 0.956 191 D HN 0.368 nan 8.370 nan 0.000 0.448 192 A N 0.005 122.852 122.820 0.045 0.000 1.903 192 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 192 A C 2.531 180.148 177.584 0.055 0.000 1.191 192 A CA 2.342 54.409 52.037 0.050 0.000 0.638 192 A CB -1.024 18.008 19.000 0.052 0.000 0.823 192 A HN 0.230 nan 8.150 nan 0.000 0.451 193 V N -0.067 119.875 119.914 0.046 0.000 2.867 193 V HA -0.261 3.859 4.120 -0.000 0.000 0.260 193 V C 2.254 178.374 176.094 0.044 0.000 1.099 193 V CA 2.200 64.528 62.300 0.048 0.000 1.122 193 V CB -0.874 30.948 31.823 -0.002 0.000 0.708 193 V HN 0.546 nan 8.190 nan 0.000 0.490 194 K N 0.345 120.766 120.400 0.035 0.000 1.991 194 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 194 K C 2.339 178.963 176.600 0.040 0.000 1.045 194 K CA 1.590 57.896 56.287 0.031 0.000 0.937 194 K CB -0.231 32.284 32.500 0.025 0.000 0.720 194 K HN 0.432 nan 8.250 nan 0.000 0.438 195 Q N 0.617 120.444 119.800 0.043 0.000 2.123 195 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 195 Q C 2.008 178.042 176.000 0.056 0.000 0.966 195 Q CA 0.895 56.726 55.803 0.046 0.000 0.845 195 Q CB -0.274 28.491 28.738 0.044 0.000 0.907 195 Q HN 0.013 nan 8.270 nan 0.000 0.439 196 V N 1.263 121.217 119.914 0.067 0.000 2.867 196 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 196 V C 2.116 178.272 176.094 0.103 0.000 1.099 196 V CA 1.745 64.094 62.300 0.082 0.000 1.122 196 V CB -0.487 31.393 31.823 0.095 0.000 0.708 196 V HN 0.363 nan 8.190 nan 0.000 0.490 197 E N 1.026 121.283 120.200 0.095 0.000 2.106 197 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 197 E C 2.066 178.714 176.600 0.081 0.000 0.984 197 E CA 1.714 58.174 56.400 0.100 0.000 0.806 197 E CB 0.002 29.740 29.700 0.064 0.000 0.750 197 E HN 0.680 nan 8.360 nan 0.000 0.458 198 E N -1.455 118.782 120.200 0.061 0.000 2.601 198 E HA 0.154 4.504 4.350 -0.000 0.000 0.219 198 E C 1.425 178.054 176.600 0.048 0.000 0.964 198 E CA -0.204 56.225 56.400 0.050 0.000 1.050 198 E CB 0.100 29.823 29.700 0.040 0.000 1.068 198 E HN 0.273 nan 8.360 nan 0.000 0.496 199 M N 0.332 119.964 119.600 0.053 0.000 2.062 199 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 199 M C 1.421 177.753 176.300 0.054 0.000 1.076 199 M CA 1.215 56.548 55.300 0.056 0.000 1.122 199 M CB 0.098 32.736 32.600 0.062 0.000 1.312 199 M HN 0.200 nan 8.290 nan 0.000 0.412 200 L N 0.988 122.237 121.223 0.043 0.000 2.261 200 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 200 L C 1.325 178.209 176.870 0.024 0.000 1.114 200 L CA 1.247 56.099 54.840 0.019 0.000 0.777 200 L CB -2.311 39.736 42.059 -0.020 0.000 0.910 200 L HN 0.648 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.842 122.820 0.036 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.058 52.037 0.034 0.000 0.836 201 A CB 0.000 19.019 19.000 0.032 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486