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 2evr_1_A DATA FIRST_RESID 13 DATA SEQUENCE KLGEYQCLAD LNLFDSPECT RLATQSASGR HLWVTSNHQN LAVEVYLCED DATA SEQUENCE DYPGWLSLSD FDSLQPATVP YQAATFSESE IKKLLAEVIA FTQKAXQQSN DATA SEQUENCE YYLWGGTVGP NYDCSGLXQA AFASVGIWLP RDAYQQEGFT QPITIAELVA DATA SEQUENCE GDLVFFGTSQ KATHVGLYLA DGYYIHSSGK DQGRDGIGID ILSEQGDAVS DATA SEQUENCE LSYYQQLRGA GRVFKSYEPQ RR 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.588 176.600 -0.021 0.000 0.988 13 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 13 K CB 0.000 32.507 32.500 0.011 0.000 1.064 14 L N -0.943 120.295 121.223 0.025 0.000 2.902 14 L HA 0.528 4.868 4.340 0.000 0.000 0.261 14 L C 0.019 176.698 176.870 -0.319 0.000 0.928 14 L CA 0.347 55.125 54.840 -0.104 0.000 1.024 14 L CB 1.790 43.816 42.059 -0.056 0.000 1.629 14 L HN 1.671 nan 8.230 nan 0.000 0.478 15 G N 3.063 111.352 108.800 -0.852 0.000 2.378 15 G HA2 -0.123 3.838 3.960 0.000 0.000 0.198 15 G HA3 -0.123 3.838 3.960 0.000 0.000 0.198 15 G C -1.142 173.008 174.900 -1.250 0.000 1.223 15 G CA -0.044 44.155 45.100 -1.502 0.000 1.088 15 G HN 0.779 nan 8.290 nan 0.000 0.530 16 E N -0.045 119.675 120.200 -0.800 0.000 2.200 16 E HA 0.622 4.972 4.350 0.000 0.000 0.283 16 E C -1.042 175.230 176.600 -0.546 0.000 1.015 16 E CA -0.510 55.677 56.400 -0.354 0.000 0.819 16 E CB 0.570 30.280 29.700 0.017 0.000 1.081 16 E HN 0.415 nan 8.360 nan 0.000 0.397 17 Y N 1.289 121.416 120.300 -0.289 0.000 2.602 17 Y HA 0.240 4.790 4.550 0.000 0.000 0.342 17 Y C -0.180 175.504 175.900 -0.359 0.000 1.029 17 Y CA -0.824 57.094 58.100 -0.303 0.000 1.080 17 Y CB 1.833 40.116 38.460 -0.294 0.000 1.284 17 Y HN 0.445 nan 8.280 nan 0.000 0.485 18 Q N 0.816 120.498 119.800 -0.196 0.000 2.365 18 Q HA 0.676 5.016 4.340 0.000 0.000 0.269 18 Q C -1.069 174.889 176.000 -0.070 0.000 1.061 18 Q CA -1.067 54.584 55.803 -0.254 0.000 0.816 18 Q CB 2.134 30.634 28.738 -0.396 0.000 1.325 18 Q HN 0.794 nan 8.270 nan 0.000 0.446 19 C N 1.214 120.499 119.300 -0.024 0.000 2.401 19 C HA 0.553 5.013 4.460 0.000 0.000 0.365 19 C C 1.114 176.114 174.990 0.016 0.000 1.250 19 C CA -0.767 58.252 59.018 0.003 0.000 2.131 19 C CB -0.532 27.217 27.740 0.014 0.000 2.445 19 C HN 1.035 nan 8.230 nan 0.000 0.550 20 L N 1.800 123.032 121.223 0.016 0.000 2.585 20 L HA 0.380 4.720 4.340 0.000 0.000 0.226 20 L C 1.177 178.063 176.870 0.026 0.000 1.113 20 L CA 0.647 55.500 54.840 0.021 0.000 0.876 20 L CB -0.373 41.696 42.059 0.017 0.000 1.072 20 L HN 0.976 nan 8.230 nan 0.000 0.468 21 A N -1.211 121.626 122.820 0.027 0.000 2.594 21 A HA 0.489 4.810 4.320 0.000 0.000 0.291 21 A C -1.467 176.134 177.584 0.028 0.000 1.105 21 A CA -0.702 51.352 52.037 0.028 0.000 0.694 21 A CB 0.972 19.989 19.000 0.027 0.000 1.291 21 A HN -0.069 nan 8.150 nan 0.000 0.410 22 D N 1.513 121.928 120.400 0.025 0.000 2.382 22 D HA 0.398 5.038 4.640 0.000 0.000 0.259 22 D C -0.433 175.876 176.300 0.015 0.000 1.224 22 D CA 0.952 54.963 54.000 0.018 0.000 0.894 22 D CB 0.334 41.139 40.800 0.008 0.000 1.127 22 D HN 0.377 nan 8.370 nan 0.000 0.487 23 L N 2.738 123.968 121.223 0.012 0.000 2.334 23 L HA 0.329 4.669 4.340 0.000 0.000 0.276 23 L C 0.365 177.222 176.870 -0.022 0.000 1.014 23 L CA -1.062 53.787 54.840 0.015 0.000 0.815 23 L CB 1.342 43.417 42.059 0.027 0.000 1.268 23 L HN 0.084 nan 8.230 nan 0.000 0.428 24 N N 2.755 121.433 118.700 -0.038 0.000 2.444 24 N HA 0.475 5.215 4.740 0.000 0.000 0.271 24 N C -0.877 174.471 175.510 -0.270 0.000 1.069 24 N CA -0.299 52.628 53.050 -0.206 0.000 0.965 24 N CB 1.453 39.799 38.487 -0.236 0.000 1.092 24 N HN 0.267 nan 8.380 nan 0.000 0.476 25 L N 2.985 124.014 121.223 -0.323 0.000 2.329 25 L HA 0.550 4.890 4.340 0.000 0.000 0.279 25 L C -0.426 176.243 176.870 -0.334 0.000 1.014 25 L CA -0.404 54.338 54.840 -0.162 0.000 0.814 25 L CB 0.777 42.856 42.059 0.034 0.000 1.257 25 L HN 0.359 nan 8.230 nan 0.000 0.424 26 F N 0.368 120.459 119.950 0.235 0.000 2.497 26 F HA 0.326 4.853 4.527 0.001 0.000 0.331 26 F C 1.051 177.042 175.800 0.319 0.000 1.060 26 F CA -0.666 57.483 58.000 0.248 0.000 0.989 26 F CB 1.025 40.138 39.000 0.188 0.000 1.245 26 F HN 0.630 nan 8.300 nan 0.000 0.486 27 D N -1.078 119.598 120.400 0.461 0.000 2.328 27 D HA 0.114 4.754 4.640 0.000 0.000 0.221 27 D C -0.090 176.392 176.300 0.304 0.000 1.072 27 D CA 0.259 54.483 54.000 0.374 0.000 0.850 27 D CB -0.083 40.912 40.800 0.324 0.000 0.922 27 D HN 0.395 nan 8.370 nan 0.000 0.516 28 S N -2.123 113.697 115.700 0.200 0.000 2.611 28 S HA 0.445 4.915 4.470 0.000 0.000 0.268 28 S C -2.709 171.508 174.600 -0.638 0.000 1.156 28 S CA -1.030 57.022 58.200 -0.246 0.000 0.817 28 S CB 1.611 64.714 63.200 -0.162 0.000 1.122 28 S HN -0.252 nan 8.310 nan 0.000 0.466 29 P HA 0.098 nan 4.420 nan 0.000 0.226 29 P C 0.688 177.728 177.300 -0.434 0.000 1.153 29 P CA 0.952 63.481 63.100 -0.952 0.000 0.777 29 P CB -0.041 31.008 31.700 -1.086 0.000 0.794 30 E N -1.444 118.550 120.200 -0.344 0.000 2.268 30 E HA -0.064 4.287 4.350 0.000 0.000 0.195 30 E C 0.543 176.969 176.600 -0.291 0.000 0.995 30 E CA 0.384 56.635 56.400 -0.249 0.000 0.836 30 E CB -1.057 28.534 29.700 -0.182 0.000 0.763 30 E HN 0.083 nan 8.360 nan 0.000 0.491 31 C N 0.706 119.807 119.300 -0.333 0.000 4.350 31 C HA -0.145 4.315 4.460 0.000 0.000 0.302 31 C C 1.650 176.217 174.990 -0.706 0.000 1.390 31 C CA 0.902 59.450 59.018 -0.784 0.000 2.016 31 C CB -2.884 24.240 27.740 -1.026 0.000 1.271 31 C HN 0.646 nan 8.230 nan 0.000 0.760 32 T N -3.725 110.705 114.554 -0.208 0.000 2.990 32 T HA 0.203 4.554 4.350 0.000 0.000 0.250 32 T C 0.368 175.144 174.700 0.127 0.000 1.041 32 T CA 0.352 62.415 62.100 -0.062 0.000 1.010 32 T CB 0.521 69.350 68.868 -0.065 0.000 1.003 32 T HN 0.711 nan 8.240 nan 0.000 0.499 33 R N 0.629 121.304 120.500 0.291 0.000 2.502 33 R HA 0.568 4.909 4.340 0.000 0.000 0.300 33 R C -1.592 175.024 176.300 0.526 0.000 0.984 33 R CA -0.953 55.346 56.100 0.331 0.000 0.882 33 R CB 1.206 31.613 30.300 0.177 0.000 1.180 33 R HN 0.163 nan 8.270 nan 0.000 0.444 34 L N 4.096 125.586 121.223 0.445 0.000 2.410 34 L HA 0.269 4.609 4.340 0.000 0.000 0.273 34 L C 0.540 177.574 176.870 0.272 0.000 1.152 34 L CA 0.859 55.802 54.840 0.172 0.000 0.855 34 L CB 1.403 43.541 42.059 0.132 0.000 1.129 34 L HN 0.913 nan 8.230 nan 0.000 0.463 35 A N 3.075 125.980 122.820 0.141 0.000 1.920 35 A HA 0.322 4.643 4.320 0.000 0.000 0.209 35 A C 0.948 178.582 177.584 0.083 0.000 1.229 35 A CA 1.047 53.229 52.037 0.242 0.000 0.671 35 A CB 0.037 19.262 19.000 0.375 0.000 0.886 35 A HN 0.685 nan 8.150 nan 0.000 0.461 36 T N -1.781 112.770 114.554 -0.006 0.000 2.693 36 T HA 0.505 4.856 4.350 0.000 0.000 0.304 36 T C -2.148 172.488 174.700 -0.108 0.000 1.471 36 T CA -0.568 61.461 62.100 -0.118 0.000 0.993 36 T CB 1.231 69.959 68.868 -0.234 0.000 1.554 36 T HN 0.352 nan 8.240 nan 0.000 0.496 37 Q N 0.790 120.532 119.800 -0.096 0.000 2.372 37 Q HA 0.601 4.942 4.340 0.000 0.000 0.273 37 Q C -1.420 174.561 176.000 -0.031 0.000 1.078 37 Q CA -0.815 54.944 55.803 -0.072 0.000 0.806 37 Q CB 2.310 31.003 28.738 -0.076 0.000 1.332 37 Q HN 0.480 nan 8.270 nan 0.000 0.435 38 S N 1.205 116.898 115.700 -0.012 0.000 2.420 38 S HA 0.605 5.075 4.470 0.000 0.000 0.313 38 S C -0.385 174.235 174.600 0.033 0.000 1.079 38 S CA -0.437 57.772 58.200 0.015 0.000 1.104 38 S CB 0.366 63.572 63.200 0.010 0.000 0.969 38 S HN 0.654 nan 8.310 nan 0.000 0.471 39 A N 4.319 127.176 122.820 0.063 0.000 2.483 39 A HA 0.408 4.728 4.320 0.000 0.000 0.238 39 A C 0.790 178.417 177.584 0.072 0.000 1.070 39 A CA -0.118 51.962 52.037 0.070 0.000 0.770 39 A CB 0.031 19.092 19.000 0.101 0.000 1.008 39 A HN 0.922 nan 8.150 nan 0.000 0.497 40 S N 0.779 116.515 115.700 0.060 0.000 2.558 40 S HA 0.377 4.847 4.470 0.000 0.000 0.293 40 S C 1.554 176.203 174.600 0.082 0.000 1.292 40 S CA 1.393 59.628 58.200 0.059 0.000 1.063 40 S CB -0.161 63.068 63.200 0.048 0.000 0.831 40 S HN 2.431 nan 8.310 nan 0.000 0.499 41 G N 4.688 113.539 108.800 0.085 0.000 2.258 41 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 41 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 41 G C 0.231 175.243 174.900 0.186 0.000 1.006 41 G CA 0.088 45.262 45.100 0.124 0.000 0.620 41 G HN 0.776 nan 8.290 nan 0.000 0.511 42 R N 0.693 121.281 120.500 0.148 0.000 2.679 42 R HA 0.482 4.822 4.340 0.000 0.000 0.269 42 R C -0.008 176.399 176.300 0.179 0.000 1.076 42 R CA -0.205 55.981 56.100 0.143 0.000 1.160 42 R CB 0.276 30.607 30.300 0.052 0.000 1.054 42 R HN 0.522 nan 8.270 nan 0.000 0.507 43 H N 1.630 120.638 119.070 -0.102 0.000 2.463 43 H HA 0.344 4.900 4.556 0.001 0.000 0.332 43 H C -0.559 174.713 175.328 -0.094 0.000 1.127 43 H CA -0.885 55.122 56.048 -0.068 0.000 1.238 43 H CB 1.479 31.215 29.762 -0.044 0.000 1.478 43 H HN 0.209 nan 8.280 nan 0.000 0.499 44 L N -0.493 120.750 121.223 0.033 0.000 2.415 44 L HA 0.427 4.767 4.340 0.000 0.000 0.256 44 L C -1.409 175.432 176.870 -0.047 0.000 1.010 44 L CA -1.110 53.711 54.840 -0.033 0.000 0.826 44 L CB 1.877 43.907 42.059 -0.048 0.000 1.405 44 L HN 0.597 nan 8.230 nan 0.000 0.410 45 W N 2.905 123.938 121.300 -0.446 0.000 2.349 45 W HA 0.712 5.373 4.660 0.000 0.000 0.309 45 W C -1.631 174.691 176.519 -0.329 0.000 1.083 45 W CA -0.736 56.320 57.345 -0.482 0.000 1.224 45 W CB 1.880 30.688 29.460 -1.085 0.000 1.256 45 W HN 0.429 nan 8.180 nan 0.000 0.461 46 V N 6.594 126.169 119.914 -0.565 0.000 2.383 46 V HA 0.147 4.268 4.120 0.000 0.000 0.275 46 V C 0.938 176.871 176.094 -0.268 0.000 1.036 46 V CA -0.214 61.900 62.300 -0.311 0.000 0.889 46 V CB 1.193 32.822 31.823 -0.324 0.000 0.985 46 V HN 0.591 nan 8.190 nan 0.000 0.459 47 T N 1.451 116.023 114.554 0.031 0.000 2.824 47 T HA 0.204 4.555 4.350 0.000 0.000 0.277 47 T C 1.159 175.953 174.700 0.157 0.000 0.975 47 T CA 0.096 62.299 62.100 0.172 0.000 0.966 47 T CB 1.299 70.280 68.868 0.189 0.000 1.054 47 T HN 0.709 nan 8.240 nan 0.000 0.533 48 S N -0.509 115.298 115.700 0.178 0.000 2.593 48 S HA 0.079 4.549 4.470 0.000 0.000 0.217 48 S C 0.705 175.450 174.600 0.243 0.000 0.966 48 S CA -0.442 57.866 58.200 0.179 0.000 0.914 48 S CB -0.685 62.576 63.200 0.103 0.000 0.776 48 S HN 0.731 nan 8.310 nan 0.000 0.523 49 N N 2.866 121.705 118.700 0.233 0.000 2.448 49 N HA 0.083 4.823 4.740 0.000 0.000 0.250 49 N C -1.041 174.698 175.510 0.382 0.000 1.136 49 N CA -0.048 53.150 53.050 0.247 0.000 0.953 49 N CB -0.306 38.269 38.487 0.146 0.000 1.251 49 N HN 0.472 nan 8.380 nan 0.000 0.502 50 H N 2.475 121.663 119.070 0.197 0.000 2.458 50 H HA 0.366 4.923 4.556 0.000 0.000 0.330 50 H C -0.431 175.034 175.328 0.229 0.000 1.111 50 H CA -0.620 55.559 56.048 0.219 0.000 1.245 50 H CB 1.509 31.339 29.762 0.114 0.000 1.456 50 H HN 0.430 nan 8.280 nan 0.000 0.488 51 Q N 2.325 122.315 119.800 0.316 0.000 2.353 51 Q HA 0.130 4.470 4.340 0.000 0.000 0.275 51 Q C -0.183 175.801 176.000 -0.027 0.000 1.029 51 Q CA -0.900 54.959 55.803 0.093 0.000 0.848 51 Q CB 2.450 31.157 28.738 -0.051 0.000 1.390 51 Q HN 0.717 nan 8.270 nan 0.000 0.401 52 N N 0.258 118.927 118.700 -0.050 0.000 1.518 52 N HA -0.272 4.469 4.740 0.000 0.000 0.146 52 N C -0.078 175.402 175.510 -0.050 0.000 0.621 52 N CA 2.031 55.037 53.050 -0.073 0.000 1.108 52 N CB -0.756 37.650 38.487 -0.136 0.000 1.310 52 N HN 0.638 nan 8.380 nan 0.000 0.457 53 L N 0.129 121.304 121.223 -0.080 0.000 3.168 53 L HA 0.730 5.070 4.340 0.000 0.000 0.277 53 L C -0.001 176.806 176.870 -0.106 0.000 1.308 53 L CA -0.115 54.672 54.840 -0.087 0.000 0.976 53 L CB 0.316 42.318 42.059 -0.095 0.000 1.383 53 L HN 0.535 nan 8.230 nan 0.000 0.572 54 A N -0.048 122.738 122.820 -0.057 0.000 2.609 54 A HA 0.826 5.146 4.320 0.000 0.000 0.291 54 A C -1.683 175.970 177.584 0.115 0.000 1.096 54 A CA -0.540 51.516 52.037 0.031 0.000 0.684 54 A CB 2.593 21.693 19.000 0.167 0.000 1.282 54 A HN -0.111 nan 8.150 nan 0.000 0.412 55 V N 0.215 120.194 119.914 0.109 0.000 2.709 55 V HA 0.548 4.668 4.120 0.000 0.000 0.308 55 V C -0.284 175.690 176.094 -0.200 0.000 1.062 55 V CA -0.509 61.764 62.300 -0.046 0.000 0.901 55 V CB 1.668 33.318 31.823 -0.288 0.000 1.003 55 V HN 1.034 nan 8.190 nan 0.000 0.425 56 E N 3.886 123.686 120.200 -0.665 0.000 2.344 56 E HA 0.503 4.854 4.350 0.000 0.000 0.270 56 E C -0.684 175.698 176.600 -0.363 0.000 1.021 56 E CA -0.139 55.648 56.400 -1.020 0.000 0.887 56 E CB 1.385 30.420 29.700 -1.108 0.000 0.997 56 E HN 0.784 nan 8.360 nan 0.000 0.429 57 V N 1.923 121.674 119.914 -0.272 0.000 3.160 57 V HA 0.720 4.840 4.120 0.000 0.000 0.310 57 V C -1.413 174.705 176.094 0.040 0.000 1.181 57 V CA -0.927 61.325 62.300 -0.079 0.000 1.047 57 V CB 1.425 33.206 31.823 -0.070 0.000 1.068 57 V HN 0.680 nan 8.190 nan 0.000 0.441 58 Y N 0.048 120.385 120.300 0.062 0.000 2.524 58 Y HA 0.831 5.381 4.550 0.000 0.000 0.347 58 Y C -1.115 174.822 175.900 0.061 0.000 1.005 58 Y CA -1.683 56.433 58.100 0.028 0.000 1.025 58 Y CB 1.448 39.901 38.460 -0.012 0.000 1.275 58 Y HN 0.722 nan 8.280 nan 0.000 0.460 59 L N 2.754 124.102 121.223 0.208 0.000 2.380 59 L HA 0.188 4.528 4.340 0.000 0.000 0.273 59 L C 0.587 177.510 176.870 0.087 0.000 1.138 59 L CA -0.615 54.259 54.840 0.056 0.000 0.832 59 L CB 1.011 43.059 42.059 -0.019 0.000 1.124 59 L HN 0.994 nan 8.230 nan 0.000 0.454 60 C N 1.106 120.370 119.300 -0.060 0.000 2.450 60 C HA -0.076 4.385 4.460 0.000 0.000 0.279 60 C C 2.248 177.054 174.990 -0.306 0.000 1.335 60 C CA 0.428 59.419 59.018 -0.045 0.000 1.749 60 C CB -0.759 26.938 27.740 -0.073 0.000 1.963 60 C HN 0.919 nan 8.230 nan 0.000 0.501 61 E N 1.202 120.952 120.200 -0.750 0.000 2.299 61 E HA -0.073 4.278 4.350 0.000 0.000 0.193 61 E C 1.136 177.374 176.600 -0.603 0.000 0.998 61 E CA 1.197 56.932 56.400 -1.107 0.000 0.851 61 E CB -0.144 28.196 29.700 -2.267 0.000 0.795 61 E HN 0.806 nan 8.360 nan 0.000 0.492 62 D N -1.811 118.311 120.400 -0.463 0.000 2.520 62 D HA 0.025 4.665 4.640 0.000 0.000 0.223 62 D C -0.259 175.861 176.300 -0.301 0.000 1.186 62 D CA -0.127 53.582 54.000 -0.486 0.000 0.821 62 D CB 0.082 40.622 40.800 -0.433 0.000 1.072 62 D HN -0.214 nan 8.370 nan 0.000 0.518 63 D N -0.340 120.039 120.400 -0.035 0.000 2.983 63 D HA -0.272 4.369 4.640 0.000 0.000 0.225 63 D C -0.816 175.493 176.300 0.016 0.000 1.174 63 D CA 0.627 54.631 54.000 0.006 0.000 0.831 63 D CB -1.754 39.032 40.800 -0.023 0.000 1.104 63 D HN 0.456 nan 8.370 nan 0.000 0.421 64 Y N 1.159 121.418 120.300 -0.068 0.000 2.359 64 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 64 Y C -1.964 173.960 175.900 0.040 0.000 1.058 64 Y CA -1.574 56.494 58.100 -0.053 0.000 1.244 64 Y CB 0.989 39.396 38.460 -0.088 0.000 1.187 64 Y HN -0.092 nan 8.280 nan 0.000 0.510 65 P HA 0.537 nan 4.420 nan 0.000 0.284 65 P C -0.618 176.577 177.300 -0.176 0.000 1.258 65 P CA -0.138 62.855 63.100 -0.178 0.000 0.824 65 P CB 2.285 33.864 31.700 -0.200 0.000 1.038 66 G N 0.479 109.228 108.800 -0.085 0.000 2.490 66 G HA2 0.467 4.428 3.960 0.000 0.000 0.308 66 G HA3 0.467 4.428 3.960 0.000 0.000 0.308 66 G C -2.491 172.329 174.900 -0.134 0.000 1.286 66 G CA -0.718 44.400 45.100 0.031 0.000 0.825 66 G HN 0.363 nan 8.290 nan 0.000 0.479 67 W N -0.409 120.982 121.300 0.152 0.000 2.656 67 W HA 0.701 5.361 4.660 0.001 0.000 0.327 67 W C -0.610 176.026 176.519 0.195 0.000 1.041 67 W CA -0.615 56.820 57.345 0.150 0.000 1.229 67 W CB 2.195 31.744 29.460 0.149 0.000 1.397 67 W HN 0.426 nan 8.180 nan 0.000 0.479 68 L N 3.164 124.560 121.223 0.289 0.000 2.322 68 L HA 0.555 4.895 4.340 0.000 0.000 0.281 68 L C 0.430 177.384 176.870 0.140 0.000 1.014 68 L CA -0.208 54.760 54.840 0.213 0.000 0.815 68 L CB 1.581 43.709 42.059 0.114 0.000 1.247 68 L HN 0.318 nan 8.230 nan 0.000 0.421 69 S N 3.766 119.552 115.700 0.142 0.000 2.552 69 S HA 0.116 4.586 4.470 0.000 0.000 0.289 69 S C 1.413 175.905 174.600 -0.179 0.000 1.304 69 S CA -0.189 58.006 58.200 -0.008 0.000 1.063 69 S CB 0.240 63.453 63.200 0.023 0.000 0.848 69 S HN 0.718 nan 8.310 nan 0.000 0.499 70 L N 4.306 125.327 121.223 -0.337 0.000 2.265 70 L HA -0.088 4.252 4.340 0.000 0.000 0.215 70 L C 2.651 179.269 176.870 -0.420 0.000 1.117 70 L CA 1.282 55.715 54.840 -0.679 0.000 0.782 70 L CB -0.639 41.057 42.059 -0.605 0.000 0.914 70 L HN 0.875 nan 8.230 nan 0.000 0.441 71 S N -1.740 113.845 115.700 -0.191 0.000 2.474 71 S HA -0.149 4.321 4.470 0.000 0.000 0.235 71 S C 1.298 175.889 174.600 -0.014 0.000 0.997 71 S CA 0.923 59.075 58.200 -0.079 0.000 0.949 71 S CB -0.262 62.911 63.200 -0.045 0.000 0.766 71 S HN 0.372 nan 8.310 nan 0.000 0.517 72 D N 0.334 120.732 120.400 -0.002 0.000 2.340 72 D HA 0.192 4.833 4.640 0.000 0.000 0.220 72 D C 0.828 177.232 176.300 0.173 0.000 1.039 72 D CA 0.041 54.086 54.000 0.075 0.000 0.866 72 D CB -0.290 40.560 40.800 0.084 0.000 0.913 72 D HN 0.297 nan 8.370 nan 0.000 0.523 73 F N 1.736 121.642 119.950 -0.073 0.000 2.269 73 F HA -0.167 4.361 4.527 0.000 0.000 0.301 73 F C 2.213 177.962 175.800 -0.084 0.000 1.082 73 F CA 0.990 58.920 58.000 -0.117 0.000 1.360 73 F CB -1.054 37.876 39.000 -0.116 0.000 1.041 73 F HN 0.085 nan 8.300 nan 0.000 0.512 74 D N -3.096 117.390 120.400 0.143 0.000 2.310 74 D HA -0.092 4.549 4.640 0.000 0.000 0.212 74 D C 1.693 178.017 176.300 0.041 0.000 0.965 74 D CA 0.983 55.025 54.000 0.069 0.000 0.879 74 D CB -0.620 40.214 40.800 0.057 0.000 0.921 74 D HN 0.257 nan 8.370 nan 0.000 0.510 75 S N -0.654 115.073 115.700 0.046 0.000 2.597 75 S HA 0.317 4.787 4.470 0.000 0.000 0.224 75 S C 0.358 174.961 174.600 0.006 0.000 0.955 75 S CA -0.368 57.848 58.200 0.028 0.000 0.933 75 S CB -0.222 63.000 63.200 0.036 0.000 0.788 75 S HN 0.443 nan 8.310 nan 0.000 0.488 76 L N 1.596 122.803 121.223 -0.027 0.000 2.325 76 L HA 0.560 4.900 4.340 0.000 0.000 0.278 76 L C -0.133 176.741 176.870 0.006 0.000 1.023 76 L CA -0.455 54.349 54.840 -0.059 0.000 0.811 76 L CB 1.581 43.476 42.059 -0.272 0.000 1.249 76 L HN 0.086 nan 8.230 nan 0.000 0.431 77 Q N 3.144 122.985 119.800 0.068 0.000 2.375 77 Q HA 0.475 4.815 4.340 0.000 0.000 0.271 77 Q C -2.551 173.466 176.000 0.028 0.000 1.074 77 Q CA -1.927 53.906 55.803 0.051 0.000 0.808 77 Q CB 3.090 31.822 28.738 -0.011 0.000 1.327 77 Q HN 0.248 nan 8.270 nan 0.000 0.441 78 P HA 0.038 nan 4.420 nan 0.000 0.268 78 P C -1.419 175.690 177.300 -0.318 0.000 1.205 78 P CA 0.071 62.904 63.100 -0.444 0.000 0.771 78 P CB 0.652 32.127 31.700 -0.375 0.000 0.858 79 A N 2.319 124.910 122.820 -0.381 0.000 2.363 79 A HA 0.374 4.694 4.320 0.000 0.000 0.270 79 A C 1.289 178.792 177.584 -0.134 0.000 1.121 79 A CA 0.235 52.127 52.037 -0.241 0.000 0.800 79 A CB -0.324 18.535 19.000 -0.235 0.000 1.052 79 A HN 0.638 nan 8.150 nan 0.000 0.493 80 T N -0.720 113.800 114.554 -0.058 0.000 3.015 80 T HA 0.233 4.583 4.350 0.000 0.000 0.250 80 T C 0.206 174.917 174.700 0.019 0.000 1.057 80 T CA 0.472 62.555 62.100 -0.029 0.000 1.066 80 T CB -0.112 68.742 68.868 -0.025 0.000 0.959 80 T HN 0.316 nan 8.240 nan 0.000 0.488 81 V N 4.650 124.607 119.914 0.072 0.000 2.378 81 V HA 0.460 4.580 4.120 0.000 0.000 0.288 81 V C -2.363 173.834 176.094 0.172 0.000 1.016 81 V CA -2.262 60.094 62.300 0.095 0.000 0.840 81 V CB 1.501 33.377 31.823 0.089 0.000 0.994 81 V HN 0.293 nan 8.190 nan 0.000 0.431 82 P HA 0.090 nan 4.420 nan 0.000 0.271 82 P C -0.796 176.561 177.300 0.095 0.000 1.218 82 P CA -0.301 62.899 63.100 0.167 0.000 0.780 82 P CB 0.625 32.391 31.700 0.110 0.000 0.901 83 Y N 2.638 122.903 120.300 -0.059 0.000 2.632 83 Y HA 0.047 4.598 4.550 0.000 0.000 0.329 83 Y C 0.053 175.909 175.900 -0.073 0.000 1.174 83 Y CA 0.783 58.752 58.100 -0.219 0.000 1.469 83 Y CB 0.381 38.663 38.460 -0.296 0.000 1.242 83 Y HN 0.264 nan 8.280 nan 0.000 0.540 84 Q N 5.552 124.852 119.800 -0.833 0.000 2.292 84 Q HA 0.520 4.861 4.340 0.000 0.000 0.270 84 Q C -0.874 174.605 176.000 -0.868 0.000 1.024 84 Q CA -0.783 54.633 55.803 -0.645 0.000 0.768 84 Q CB 1.941 30.502 28.738 -0.294 0.000 1.250 84 Q HN 0.876 nan 8.270 nan 0.000 0.447 85 A N 1.862 124.286 122.820 -0.659 0.000 2.450 85 A HA 0.607 4.927 4.320 0.000 0.000 0.255 85 A C 0.209 177.731 177.584 -0.103 0.000 1.096 85 A CA 0.032 51.892 52.037 -0.296 0.000 0.778 85 A CB 0.307 19.311 19.000 0.006 0.000 1.031 85 A HN 0.749 nan 8.150 nan 0.000 0.494 86 A N 2.510 125.347 122.820 0.028 0.000 2.351 86 A HA 0.585 4.905 4.320 0.000 0.000 0.257 86 A C 0.563 178.174 177.584 0.046 0.000 1.087 86 A CA 0.000 52.027 52.037 -0.016 0.000 0.798 86 A CB 0.025 18.991 19.000 -0.057 0.000 1.033 86 A HN 0.830 nan 8.150 nan 0.000 0.488 87 T N 1.827 116.326 114.554 -0.091 0.000 2.794 87 T HA 0.580 4.930 4.350 0.000 0.000 0.280 87 T C -0.983 173.629 174.700 -0.147 0.000 0.987 87 T CA 0.245 62.340 62.100 -0.008 0.000 0.993 87 T CB 0.161 69.011 68.868 -0.029 0.000 0.939 87 T HN 0.331 nan 8.240 nan 0.000 0.449 88 F N 1.997 121.971 119.950 0.039 0.000 2.482 88 F HA 0.477 5.004 4.527 0.000 0.000 0.331 88 F C 1.058 176.880 175.800 0.037 0.000 1.115 88 F CA -0.973 57.051 58.000 0.041 0.000 0.955 88 F CB 1.597 40.629 39.000 0.053 0.000 1.136 88 F HN 0.573 nan 8.300 nan 0.000 0.452 89 S N 1.177 116.990 115.700 0.188 0.000 2.614 89 S HA 0.177 4.647 4.470 0.000 0.000 0.265 89 S C 0.943 175.642 174.600 0.164 0.000 1.303 89 S CA -0.559 57.725 58.200 0.141 0.000 1.000 89 S CB 0.979 64.233 63.200 0.089 0.000 0.935 89 S HN 0.772 nan 8.310 nan 0.000 0.551 90 E N 0.735 121.017 120.200 0.137 0.000 2.118 90 E HA -0.147 4.203 4.350 0.000 0.000 0.195 90 E C 2.141 178.808 176.600 0.112 0.000 0.992 90 E CA 1.296 57.775 56.400 0.133 0.000 0.804 90 E CB -0.242 29.530 29.700 0.121 0.000 0.741 90 E HN 0.711 nan 8.360 nan 0.000 0.458 91 S N 0.589 116.346 115.700 0.095 0.000 2.368 91 S HA -0.222 4.248 4.470 0.000 0.000 0.225 91 S C 1.809 176.468 174.600 0.098 0.000 1.030 91 S CA 1.417 59.665 58.200 0.081 0.000 0.999 91 S CB -0.083 63.154 63.200 0.062 0.000 0.844 91 S HN 0.222 nan 8.310 nan 0.000 0.459 92 E N 0.366 120.644 120.200 0.131 0.000 2.077 92 E HA -0.078 4.272 4.350 0.000 0.000 0.193 92 E C 2.047 178.764 176.600 0.196 0.000 0.989 92 E CA 1.457 57.962 56.400 0.176 0.000 0.800 92 E CB -0.240 29.600 29.700 0.233 0.000 0.746 92 E HN 0.582 nan 8.360 nan 0.000 0.452 93 I N 0.941 121.621 120.570 0.182 0.000 2.179 93 I HA -0.282 3.889 4.170 0.000 0.000 0.242 93 I C 2.442 178.612 176.117 0.087 0.000 1.088 93 I CA 1.048 62.414 61.300 0.109 0.000 1.357 93 I CB -0.150 37.906 38.000 0.094 0.000 1.051 93 I HN -0.014 nan 8.210 nan 0.000 0.409 94 K N 1.577 122.031 120.400 0.090 0.000 2.103 94 K HA -0.175 4.146 4.320 0.000 0.000 0.207 94 K C 1.923 178.553 176.600 0.051 0.000 1.048 94 K CA 1.563 57.892 56.287 0.070 0.000 0.930 94 K CB -0.069 32.471 32.500 0.067 0.000 0.716 94 K HN 0.157 nan 8.250 nan 0.000 0.444 95 K N -0.218 120.216 120.400 0.057 0.000 2.283 95 K HA -0.027 4.293 4.320 0.000 0.000 0.202 95 K C 1.501 178.117 176.600 0.028 0.000 1.048 95 K CA 0.960 57.273 56.287 0.043 0.000 0.948 95 K CB 0.049 32.581 32.500 0.053 0.000 0.742 95 K HN 0.172 nan 8.250 nan 0.000 0.458 96 L N 0.509 121.747 121.223 0.025 0.000 2.585 96 L HA 0.058 4.398 4.340 0.000 0.000 0.226 96 L C 1.692 178.518 176.870 -0.075 0.000 1.113 96 L CA 0.005 54.836 54.840 -0.015 0.000 0.876 96 L CB -0.021 42.029 42.059 -0.014 0.000 1.072 96 L HN 0.106 nan 8.230 nan 0.000 0.468 97 L N 0.026 121.216 121.223 -0.055 0.000 2.191 97 L HA -0.187 4.153 4.340 0.000 0.000 0.212 97 L C 2.848 179.657 176.870 -0.102 0.000 1.103 97 L CA 1.073 55.854 54.840 -0.099 0.000 0.769 97 L CB -0.629 41.418 42.059 -0.020 0.000 0.908 97 L HN 0.302 nan 8.230 nan 0.000 0.438 98 A N -0.221 122.564 122.820 -0.059 0.000 1.902 98 A HA -0.183 4.137 4.320 0.000 0.000 0.217 98 A C 2.217 179.761 177.584 -0.067 0.000 1.181 98 A CA 1.397 53.404 52.037 -0.050 0.000 0.623 98 A CB -0.279 18.704 19.000 -0.028 0.000 0.818 98 A HN 0.350 nan 8.150 nan 0.000 0.443 99 E N -0.103 120.053 120.200 -0.074 0.000 2.150 99 E HA -0.097 4.253 4.350 0.000 0.000 0.193 99 E C 2.186 178.722 176.600 -0.106 0.000 0.985 99 E CA 1.210 57.568 56.400 -0.070 0.000 0.814 99 E CB -0.492 29.172 29.700 -0.061 0.000 0.752 99 E HN 0.425 nan 8.360 nan 0.000 0.466 100 V N 1.663 121.445 119.914 -0.220 0.000 2.307 100 V HA -0.228 3.892 4.120 0.000 0.000 0.245 100 V C 2.421 178.386 176.094 -0.214 0.000 1.045 100 V CA 1.378 63.458 62.300 -0.367 0.000 1.024 100 V CB -0.426 30.936 31.823 -0.769 0.000 0.651 100 V HN 0.185 nan 8.190 nan 0.000 0.449 101 I N 0.468 120.941 120.570 -0.162 0.000 2.226 101 I HA -0.225 3.946 4.170 0.000 0.000 0.245 101 I C 2.662 178.747 176.117 -0.053 0.000 1.100 101 I CA 1.456 62.702 61.300 -0.090 0.000 1.374 101 I CB -0.576 37.382 38.000 -0.071 0.000 1.057 101 I HN 0.285 nan 8.210 nan 0.000 0.413 102 A N 0.596 123.388 122.820 -0.045 0.000 1.933 102 A HA -0.263 4.057 4.320 0.000 0.000 0.218 102 A C 2.231 179.799 177.584 -0.027 0.000 1.175 102 A CA 1.396 53.410 52.037 -0.038 0.000 0.628 102 A CB -0.979 18.002 19.000 -0.033 0.000 0.814 102 A HN 0.458 nan 8.150 nan 0.000 0.444 103 F N 1.987 121.854 119.950 -0.139 0.000 2.095 103 F HA -0.239 4.288 4.527 0.000 0.000 0.298 103 F C 2.781 178.491 175.800 -0.149 0.000 1.104 103 F CA 2.601 60.515 58.000 -0.143 0.000 1.232 103 F CB -0.646 38.245 39.000 -0.182 0.000 0.987 103 F HN 0.356 nan 8.300 nan 0.000 0.475 104 T N -2.015 112.582 114.554 0.072 0.000 2.788 104 T HA -0.252 4.098 4.350 0.000 0.000 0.268 104 T C 1.826 176.458 174.700 -0.114 0.000 1.044 104 T CA 1.498 63.577 62.100 -0.034 0.000 1.139 104 T CB -0.600 68.261 68.868 -0.012 0.000 0.867 104 T HN 0.372 nan 8.240 nan 0.000 0.454 105 Q N 1.602 121.340 119.800 -0.102 0.000 2.123 105 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 105 Q C 2.279 178.198 176.000 -0.134 0.000 0.966 105 Q CA 1.611 57.352 55.803 -0.104 0.000 0.845 105 Q CB -0.339 28.348 28.738 -0.085 0.000 0.907 105 Q HN 0.710 nan 8.270 nan 0.000 0.439 106 K N -0.369 119.922 120.400 -0.183 0.000 2.057 106 K HA -0.040 4.280 4.320 0.000 0.000 0.207 106 K C 0.681 177.138 176.600 -0.239 0.000 1.049 106 K CA 0.815 56.977 56.287 -0.209 0.000 0.931 106 K CB -0.331 32.013 32.500 -0.261 0.000 0.714 106 K HN 0.243 nan 8.250 nan 0.000 0.440 110 Q N 1.247 121.010 119.800 -0.062 0.000 2.306 110 Q HA 0.465 4.805 4.340 0.000 0.000 0.241 110 Q C -0.033 175.943 176.000 -0.039 0.000 0.948 110 Q CA -0.103 55.668 55.803 -0.054 0.000 0.886 110 Q CB 0.701 29.398 28.738 -0.068 0.000 1.227 110 Q HN -0.062 nan 8.270 nan 0.000 0.457 111 S N 2.311 117.994 115.700 -0.028 0.000 2.546 111 S HA 0.170 4.640 4.470 0.000 0.000 0.290 111 S C 0.257 174.824 174.600 -0.054 0.000 1.290 111 S CA -0.168 58.027 58.200 -0.008 0.000 1.069 111 S CB -0.411 62.801 63.200 0.020 0.000 0.846 111 S HN 0.739 nan 8.310 nan 0.000 0.495 112 N N 0.360 119.036 118.700 -0.040 0.000 2.598 112 N HA 0.636 5.377 4.740 0.000 0.000 0.263 112 N C -1.341 174.150 175.510 -0.032 0.000 1.254 112 N CA -1.055 51.897 53.050 -0.163 0.000 0.863 112 N CB 0.959 39.387 38.487 -0.098 0.000 1.586 112 N HN 0.503 nan 8.380 nan 0.000 0.491 113 Y N -2.603 117.726 120.300 0.048 0.000 2.669 113 Y HA 0.556 5.106 4.550 0.001 0.000 0.335 113 Y C -1.325 174.649 175.900 0.123 0.000 1.116 113 Y CA -1.705 56.449 58.100 0.090 0.000 1.081 113 Y CB 0.722 39.228 38.460 0.077 0.000 1.297 113 Y HN 0.646 nan 8.280 nan 0.000 0.484 114 Y N 2.565 123.043 120.300 0.297 0.000 2.585 114 Y HA 0.487 5.037 4.550 0.000 0.000 0.354 114 Y C -1.037 175.030 175.900 0.277 0.000 1.024 114 Y CA -0.691 57.544 58.100 0.225 0.000 1.321 114 Y CB 0.368 38.944 38.460 0.194 0.000 1.151 114 Y HN 0.647 nan 8.280 nan 0.000 0.525 115 L N 7.894 128.953 121.223 -0.274 0.000 2.280 115 L HA 0.292 4.633 4.340 0.000 0.000 0.287 115 L C -0.832 175.939 176.870 -0.165 0.000 1.023 115 L CA -0.727 54.085 54.840 -0.048 0.000 0.819 115 L CB 0.359 42.413 42.059 -0.009 0.000 1.212 115 L HN 0.718 nan 8.230 nan 0.000 0.420 116 W N 7.090 128.333 121.300 -0.096 0.000 2.417 116 W HA 0.301 4.962 4.660 0.001 0.000 0.332 116 W C 0.980 177.486 176.519 -0.022 0.000 1.413 116 W CA 1.298 58.640 57.345 -0.005 0.000 1.299 116 W CB 0.637 30.178 29.460 0.134 0.000 1.304 116 W HN 0.931 nan 8.180 nan 0.000 0.565 117 G N 3.872 112.484 108.800 -0.313 0.000 2.179 117 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 117 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 117 G C 0.469 175.285 174.900 -0.140 0.000 0.977 117 G CA 0.019 45.014 45.100 -0.175 0.000 0.641 117 G HN 1.076 nan 8.290 nan 0.000 0.533 118 G N -0.667 108.036 108.800 -0.161 0.000 2.361 118 G HA2 0.537 4.497 3.960 0.000 0.000 0.260 118 G HA3 0.537 4.497 3.960 0.000 0.000 0.260 118 G C 0.693 175.520 174.900 -0.122 0.000 1.261 118 G CA 1.063 46.057 45.100 -0.177 0.000 0.897 118 G HN 0.671 nan 8.290 nan 0.000 0.499 119 T N 0.759 115.241 114.554 -0.119 0.000 3.051 119 T HA -0.017 4.333 4.350 0.000 0.000 0.254 119 T C 2.156 176.887 174.700 0.052 0.000 0.916 119 T CA 0.737 62.849 62.100 0.020 0.000 0.894 119 T CB 0.150 68.998 68.868 -0.033 0.000 1.251 119 T HN 0.622 nan 8.240 nan 0.000 0.517 120 V N -0.171 119.685 119.914 -0.097 0.000 3.354 120 V HA 0.663 4.783 4.120 0.000 0.000 0.258 120 V C 1.066 177.090 176.094 -0.117 0.000 1.159 120 V CA 0.470 62.746 62.300 -0.039 0.000 1.125 120 V CB -0.888 30.914 31.823 -0.035 0.000 0.774 120 V HN 0.693 nan 8.190 nan 0.000 0.464 121 G N 1.527 110.012 108.800 -0.525 0.000 2.690 121 G HA2 -0.073 3.888 3.960 0.000 0.000 0.686 121 G HA3 -0.073 3.888 3.960 0.000 0.000 0.686 121 G C -1.320 173.367 174.900 -0.356 0.000 1.277 121 G CA -0.124 44.587 45.100 -0.648 0.000 0.799 121 G HN 0.372 nan 8.290 nan 0.000 0.613 122 P HA 0.093 nan 4.420 nan 0.000 0.249 122 P C -0.004 176.995 177.300 -0.502 0.000 1.229 122 P CA 0.285 63.188 63.100 -0.328 0.000 0.788 122 P CB 0.192 31.770 31.700 -0.202 0.000 1.072 123 N N 0.691 118.993 118.700 -0.663 0.000 2.425 123 N HA 0.236 4.976 4.740 0.000 0.000 0.268 123 N C -0.742 174.394 175.510 -0.624 0.000 0.991 123 N CA -0.171 52.517 53.050 -0.604 0.000 0.931 123 N CB 0.784 38.846 38.487 -0.709 0.000 1.130 123 N HN 0.070 nan 8.380 nan 0.000 0.493 124 Y N -0.176 120.002 120.300 -0.203 0.000 2.562 124 Y HA 0.224 4.774 4.550 0.001 0.000 0.343 124 Y C 0.483 176.159 175.900 -0.372 0.000 1.025 124 Y CA -1.076 56.903 58.100 -0.202 0.000 1.082 124 Y CB 1.269 39.665 38.460 -0.107 0.000 1.264 124 Y HN 0.453 nan 8.280 nan 0.000 0.478 125 D N -0.935 119.327 120.400 -0.230 0.000 2.478 125 D HA 0.154 4.794 4.640 0.000 0.000 0.263 125 D C 1.128 177.399 176.300 -0.047 0.000 1.153 125 D CA -0.648 53.112 54.000 -0.400 0.000 1.038 125 D CB 0.443 40.972 40.800 -0.451 0.000 1.120 125 D HN 0.662 nan 8.370 nan 0.000 0.564 126 C N -0.650 118.701 119.300 0.084 0.000 2.432 126 C HA -0.080 4.381 4.460 0.000 0.000 0.277 126 C C 2.514 177.472 174.990 -0.053 0.000 1.249 126 C CA 1.136 60.154 59.018 -0.001 0.000 1.725 126 C CB -1.663 25.930 27.740 -0.244 0.000 2.028 126 C HN 0.656 nan 8.230 nan 0.000 0.477 127 S N 1.391 117.058 115.700 -0.056 0.000 2.436 127 S HA 0.153 4.624 4.470 0.000 0.000 0.228 127 S C 2.000 176.554 174.600 -0.077 0.000 1.014 127 S CA 1.146 59.311 58.200 -0.059 0.000 0.950 127 S CB -1.101 62.062 63.200 -0.063 0.000 0.784 127 S HN 0.792 nan 8.310 nan 0.000 0.504 128 G N 1.911 110.668 108.800 -0.072 0.000 2.408 128 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 128 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 128 G C 0.627 175.543 174.900 0.026 0.000 1.150 128 G CA 0.551 45.641 45.100 -0.017 0.000 0.776 128 G HN 0.461 nan 8.290 nan 0.000 0.542 132 A N 1.112 123.800 122.820 -0.220 0.000 1.930 132 A HA 0.085 4.406 4.320 0.000 0.000 0.217 132 A C 2.037 179.097 177.584 -0.873 0.000 1.175 132 A CA 1.932 53.746 52.037 -0.371 0.000 0.627 132 A CB -0.636 18.307 19.000 -0.095 0.000 0.815 132 A HN 0.496 nan 8.150 nan 0.000 0.443 133 A N -1.073 121.267 122.820 -0.799 0.000 1.873 133 A HA 0.034 4.355 4.320 0.000 0.000 0.215 133 A C 1.958 179.096 177.584 -0.743 0.000 1.186 133 A CA 1.455 52.901 52.037 -0.984 0.000 0.616 133 A CB -0.741 18.002 19.000 -0.428 0.000 0.823 133 A HN 0.449 nan 8.150 nan 0.000 0.442 134 F N 0.177 119.839 119.950 -0.479 0.000 2.146 134 F HA -0.051 4.476 4.527 0.000 0.000 0.298 134 F C 2.755 178.216 175.800 -0.565 0.000 1.096 134 F CA 1.088 58.831 58.000 -0.429 0.000 1.275 134 F CB -0.349 38.452 39.000 -0.332 0.000 1.008 134 F HN 0.247 nan 8.300 nan 0.000 0.480 135 A N -0.342 122.143 122.820 -0.558 0.000 2.067 135 A HA -0.159 4.161 4.320 0.000 0.000 0.219 135 A C 2.251 179.504 177.584 -0.552 0.000 1.158 135 A CA 1.542 53.079 52.037 -0.834 0.000 0.661 135 A CB -1.086 17.246 19.000 -1.113 0.000 0.801 135 A HN 0.393 nan 8.150 nan 0.000 0.452 136 S N -0.182 115.196 115.700 -0.536 0.000 2.507 136 S HA -0.052 4.418 4.470 0.000 0.000 0.235 136 S C 1.268 175.740 174.600 -0.214 0.000 0.988 136 S CA 1.265 59.250 58.200 -0.359 0.000 0.944 136 S CB -0.684 62.243 63.200 -0.455 0.000 0.762 136 S HN 1.114 nan 8.310 nan 0.000 0.526 137 V N -3.412 116.353 119.914 -0.249 0.000 3.427 137 V HA 0.736 4.856 4.120 0.000 0.000 0.305 137 V C 1.278 177.325 176.094 -0.079 0.000 1.412 137 V CA 0.032 62.251 62.300 -0.136 0.000 1.086 137 V CB -0.673 31.064 31.823 -0.142 0.000 0.964 137 V HN 0.711 nan 8.190 nan 0.000 0.439 138 G N 1.154 109.851 108.800 -0.172 0.000 2.157 138 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 138 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 138 G C -0.103 174.686 174.900 -0.185 0.000 0.979 138 G CA 0.264 45.323 45.100 -0.068 0.000 0.650 138 G HN 0.611 nan 8.290 nan 0.000 0.529 139 I N 0.192 120.486 120.570 -0.461 0.000 2.342 139 I HA 0.424 4.594 4.170 0.000 0.000 0.291 139 I C 0.199 176.065 176.117 -0.418 0.000 1.010 139 I CA -0.747 60.251 61.300 -0.502 0.000 1.308 139 I CB 0.644 38.388 38.000 -0.426 0.000 1.400 139 I HN 0.125 nan 8.210 nan 0.000 0.488 140 W N 7.239 128.518 121.300 -0.035 0.000 2.335 140 W HA 0.549 5.209 4.660 0.001 0.000 0.307 140 W C -0.531 175.867 176.519 -0.200 0.000 1.117 140 W CA -0.376 56.931 57.345 -0.064 0.000 1.228 140 W CB 0.932 30.412 29.460 0.033 0.000 1.240 140 W HN 0.191 nan 8.180 nan 0.000 0.468 141 L N 5.960 127.127 121.223 -0.094 0.000 2.334 141 L HA 0.560 4.900 4.340 0.000 0.000 0.270 141 L C -1.827 174.774 176.870 -0.449 0.000 1.018 141 L CA -2.373 52.225 54.840 -0.404 0.000 0.811 141 L CB 1.188 43.050 42.059 -0.328 0.000 1.271 141 L HN 0.081 nan 8.230 nan 0.000 0.443 142 P HA 0.095 nan 4.420 nan 0.000 0.272 142 P C -0.185 176.886 177.300 -0.382 0.000 1.240 142 P CA -0.408 62.317 63.100 -0.625 0.000 0.791 142 P CB 0.856 32.199 31.700 -0.595 0.000 0.978 143 R N 0.426 120.707 120.500 -0.364 0.000 2.100 143 R HA 0.060 4.400 4.340 0.000 0.000 0.220 143 R C 0.100 176.218 176.300 -0.304 0.000 1.091 143 R CA 1.426 57.289 56.100 -0.395 0.000 0.986 143 R CB -0.574 29.243 30.300 -0.805 0.000 0.888 143 R HN 0.419 nan 8.270 nan 0.000 0.444 144 D N -0.701 119.548 120.400 -0.252 0.000 2.229 144 D HA 0.255 4.895 4.640 0.000 0.000 0.249 144 D C 0.497 176.717 176.300 -0.134 0.000 1.027 144 D CA 0.434 54.343 54.000 -0.151 0.000 0.923 144 D CB 1.737 42.514 40.800 -0.039 0.000 1.174 144 D HN 0.172 nan 8.370 nan 0.000 0.443 145 A N 1.868 124.704 122.820 0.028 0.000 1.908 145 A HA -0.246 4.074 4.320 0.000 0.000 0.218 145 A C 1.901 179.549 177.584 0.106 0.000 1.181 145 A CA 1.573 53.699 52.037 0.149 0.000 0.627 145 A CB -1.105 18.041 19.000 0.242 0.000 0.818 145 A HN 0.762 nan 8.150 nan 0.000 0.445 146 Y N -0.255 120.075 120.300 0.050 0.000 2.293 146 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 146 Y C 2.089 177.963 175.900 -0.042 0.000 1.137 146 Y CA 1.501 59.590 58.100 -0.018 0.000 1.202 146 Y CB -0.716 37.753 38.460 0.016 0.000 0.990 146 Y HN 0.382 nan 8.280 nan 0.000 0.537 147 Q N 0.512 119.837 119.800 -0.792 0.000 2.083 147 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 147 Q C 2.293 178.176 176.000 -0.195 0.000 0.969 147 Q CA 1.654 57.141 55.803 -0.528 0.000 0.838 147 Q CB -0.201 28.190 28.738 -0.579 0.000 0.900 147 Q HN 0.676 nan 8.270 nan 0.000 0.436 148 Q N 0.700 120.419 119.800 -0.135 0.000 2.096 148 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 148 Q C 1.946 177.954 176.000 0.012 0.000 0.982 148 Q CA 1.321 57.159 55.803 0.058 0.000 0.850 148 Q CB -0.067 28.779 28.738 0.180 0.000 0.901 148 Q HN 0.391 nan 8.270 nan 0.000 0.422 149 E N -0.115 119.827 120.200 -0.430 0.000 2.106 149 E HA -0.151 4.199 4.350 0.000 0.000 0.192 149 E C 1.970 178.383 176.600 -0.312 0.000 0.984 149 E CA 1.057 56.893 56.400 -0.939 0.000 0.806 149 E CB -0.128 28.898 29.700 -1.124 0.000 0.750 149 E HN 0.425 nan 8.360 nan 0.000 0.458 150 G N -0.055 108.666 108.800 -0.132 0.000 2.448 150 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 150 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 150 G C 1.236 176.197 174.900 0.102 0.000 1.135 150 G CA 0.344 45.443 45.100 -0.000 0.000 0.784 150 G HN 0.346 nan 8.290 nan 0.000 0.543 151 F N 2.710 122.639 119.950 -0.036 0.000 2.387 151 F HA 0.176 4.703 4.527 0.000 0.000 0.294 151 F C 1.793 177.625 175.800 0.054 0.000 1.093 151 F CA 0.964 58.968 58.000 0.007 0.000 1.420 151 F CB -0.303 38.684 39.000 -0.022 0.000 1.086 151 F HN 0.059 nan 8.300 nan 0.000 0.531 152 T N -0.399 114.185 114.554 0.049 0.000 2.788 152 T HA 0.212 4.563 4.350 0.000 0.000 0.287 152 T C -0.167 174.637 174.700 0.173 0.000 1.007 152 T CA -0.735 61.411 62.100 0.077 0.000 1.005 152 T CB 1.111 70.091 68.868 0.186 0.000 1.012 152 T HN 0.205 nan 8.240 nan 0.000 0.530 153 Q N 1.631 121.562 119.800 0.218 0.000 2.294 153 Q HA 0.379 4.720 4.340 0.000 0.000 0.257 153 Q C -2.682 173.323 176.000 0.008 0.000 0.955 153 Q CA -2.152 53.654 55.803 0.005 0.000 0.936 153 Q CB 0.545 29.144 28.738 -0.232 0.000 1.188 153 Q HN 0.377 nan 8.270 nan 0.000 0.420 154 P HA 0.101 nan 4.420 nan 0.000 0.268 154 P C -0.842 176.443 177.300 -0.025 0.000 1.204 154 P CA 0.262 63.358 63.100 -0.006 0.000 0.768 154 P CB 0.328 32.013 31.700 -0.026 0.000 0.842 155 I N -1.467 119.094 120.570 -0.016 0.000 3.042 155 I HA 0.653 4.824 4.170 0.000 0.000 0.310 155 I C 0.033 176.124 176.117 -0.043 0.000 1.117 155 I CA -1.160 60.118 61.300 -0.037 0.000 1.003 155 I CB 2.200 40.174 38.000 -0.043 0.000 1.228 155 I HN 0.217 nan 8.210 nan 0.000 0.443 156 T N -0.073 114.450 114.554 -0.051 0.000 2.828 156 T HA 0.322 4.672 4.350 0.000 0.000 0.290 156 T C 1.236 175.889 174.700 -0.079 0.000 1.019 156 T CA -0.644 61.424 62.100 -0.053 0.000 1.031 156 T CB 1.048 69.890 68.868 -0.043 0.000 1.001 156 T HN 0.498 nan 8.240 nan 0.000 0.531 157 I N 1.269 121.793 120.570 -0.076 0.000 2.208 157 I HA -0.136 4.034 4.170 0.000 0.000 0.245 157 I C 2.941 178.991 176.117 -0.111 0.000 1.097 157 I CA 1.694 62.933 61.300 -0.102 0.000 1.363 157 I CB -2.103 35.866 38.000 -0.051 0.000 1.051 157 I HN 0.910 nan 8.210 nan 0.000 0.413 158 A N 0.132 122.913 122.820 -0.065 0.000 2.024 158 A HA -0.193 4.127 4.320 0.000 0.000 0.220 158 A C 2.125 179.669 177.584 -0.067 0.000 1.164 158 A CA 1.383 53.390 52.037 -0.050 0.000 0.643 158 A CB -0.592 18.393 19.000 -0.025 0.000 0.806 158 A HN 0.514 nan 8.150 nan 0.000 0.451 159 E N -0.649 119.500 120.200 -0.085 0.000 2.489 159 E HA 0.158 4.508 4.350 0.000 0.000 0.193 159 E C -0.354 176.171 176.600 -0.126 0.000 1.057 159 E CA -0.472 55.880 56.400 -0.080 0.000 0.866 159 E CB -0.082 29.579 29.700 -0.064 0.000 0.916 159 E HN 0.564 nan 8.360 nan 0.000 0.500 160 L N 1.551 122.627 121.223 -0.245 0.000 2.578 160 L HA -0.020 4.321 4.340 0.000 0.000 0.279 160 L C -0.023 176.679 176.870 -0.279 0.000 1.227 160 L CA 0.310 54.874 54.840 -0.459 0.000 0.900 160 L CB 0.337 41.744 42.059 -1.087 0.000 1.144 160 L HN -0.057 nan 8.230 nan 0.000 0.496 161 V N 3.493 123.358 119.914 -0.082 0.000 3.102 161 V HA 0.679 4.800 4.120 0.000 0.000 0.312 161 V C -0.143 176.134 176.094 0.305 0.000 1.135 161 V CA -0.748 61.643 62.300 0.152 0.000 1.022 161 V CB 2.240 34.112 31.823 0.083 0.000 1.056 161 V HN 0.840 nan 8.190 nan 0.000 0.436 162 A N 2.344 125.328 122.820 0.275 0.000 2.566 162 A HA 0.486 4.806 4.320 0.000 0.000 0.245 162 A C 1.432 179.112 177.584 0.161 0.000 1.056 162 A CA 0.996 53.156 52.037 0.205 0.000 0.757 162 A CB -0.697 18.360 19.000 0.095 0.000 0.979 162 A HN 2.509 nan 8.150 nan 0.000 0.508 163 G N 2.219 111.117 108.800 0.164 0.000 2.175 163 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 163 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 163 G C -0.046 174.985 174.900 0.218 0.000 0.982 163 G CA 0.275 45.466 45.100 0.151 0.000 0.641 163 G HN 0.822 nan 8.290 nan 0.000 0.527 164 D N 0.322 120.831 120.400 0.182 0.000 2.357 164 D HA 0.518 5.158 4.640 0.000 0.000 0.242 164 D C 1.069 177.414 176.300 0.075 0.000 1.153 164 D CA 0.026 54.091 54.000 0.108 0.000 0.918 164 D CB 0.827 41.637 40.800 0.017 0.000 1.181 164 D HN 0.289 nan 8.370 nan 0.000 0.435 165 L N 0.772 121.973 121.223 -0.038 0.000 2.325 165 L HA 0.410 4.750 4.340 0.000 0.000 0.279 165 L C -0.273 176.307 176.870 -0.484 0.000 1.054 165 L CA -0.957 53.723 54.840 -0.265 0.000 0.804 165 L CB 1.524 43.356 42.059 -0.378 0.000 1.200 165 L HN -0.036 nan 8.230 nan 0.000 0.436 166 V N 2.714 122.275 119.914 -0.589 0.000 2.417 166 V HA 0.433 4.553 4.120 0.000 0.000 0.291 166 V C -0.510 175.027 176.094 -0.929 0.000 1.024 166 V CA -0.444 61.462 62.300 -0.657 0.000 0.861 166 V CB 1.492 32.994 31.823 -0.535 0.000 0.985 166 V HN 0.354 nan 8.190 nan 0.000 0.436 167 F N 4.332 124.018 119.950 -0.441 0.000 2.480 167 F HA 0.792 5.320 4.527 0.000 0.000 0.329 167 F C -0.315 175.188 175.800 -0.495 0.000 1.091 167 F CA -0.767 57.067 58.000 -0.277 0.000 0.972 167 F CB 1.602 40.545 39.000 -0.096 0.000 1.150 167 F HN 0.284 nan 8.300 nan 0.000 0.467 168 F N 0.373 120.501 119.950 0.297 0.000 2.588 168 F HA 0.858 5.386 4.527 0.000 0.000 0.314 168 F C 0.449 176.395 175.800 0.243 0.000 1.069 168 F CA -0.838 57.309 58.000 0.244 0.000 0.931 168 F CB 2.087 41.270 39.000 0.306 0.000 1.260 168 F HN 0.664 nan 8.300 nan 0.000 0.465 169 G N 0.153 109.159 108.800 0.342 0.000 2.452 169 G HA2 0.411 4.372 3.960 0.000 0.000 0.224 169 G HA3 0.411 4.372 3.960 0.000 0.000 0.224 169 G C -0.889 174.101 174.900 0.150 0.000 1.208 169 G CA -0.122 45.124 45.100 0.242 0.000 0.946 169 G HN 0.791 nan 8.290 nan 0.000 0.481 170 T N -2.107 112.514 114.554 0.111 0.000 2.880 170 T HA 0.562 4.913 4.350 0.000 0.000 0.279 170 T C 1.551 176.283 174.700 0.053 0.000 0.990 170 T CA 0.978 63.120 62.100 0.069 0.000 0.938 170 T CB 1.334 70.236 68.868 0.056 0.000 1.206 170 T HN 1.119 nan 8.240 nan 0.000 0.573 171 S N -0.501 115.218 115.700 0.032 0.000 2.474 171 S HA -0.084 4.386 4.470 0.000 0.000 0.235 171 S C 1.747 176.358 174.600 0.018 0.000 0.997 171 S CA 0.756 58.968 58.200 0.020 0.000 0.949 171 S CB -0.587 62.619 63.200 0.011 0.000 0.766 171 S HN 0.624 nan 8.310 nan 0.000 0.517 172 Q N 0.638 120.451 119.800 0.023 0.000 2.349 172 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 172 Q C 0.278 176.287 176.000 0.016 0.000 0.920 172 Q CA 0.672 56.483 55.803 0.014 0.000 0.901 172 Q CB 0.227 28.971 28.738 0.009 0.000 1.021 172 Q HN 0.746 nan 8.270 nan 0.000 0.519 173 K N -1.391 119.032 120.400 0.037 0.000 2.546 173 K HA 0.724 5.044 4.320 0.000 0.000 0.264 173 K C -1.337 175.326 176.600 0.104 0.000 0.937 173 K CA -0.712 55.605 56.287 0.051 0.000 0.833 173 K CB 1.702 34.214 32.500 0.020 0.000 1.378 173 K HN -0.105 nan 8.250 nan 0.000 0.432 174 A N 1.032 123.930 122.820 0.130 0.000 2.409 174 A HA 0.342 4.662 4.320 0.000 0.000 0.262 174 A C 0.729 178.471 177.584 0.263 0.000 1.113 174 A CA 0.236 52.399 52.037 0.209 0.000 0.790 174 A CB -0.018 19.086 19.000 0.173 0.000 1.046 174 A HN 0.907 nan 8.150 nan 0.000 0.496 175 T N -0.973 113.770 114.554 0.315 0.000 3.004 175 T HA 0.319 4.670 4.350 0.000 0.000 0.266 175 T C 0.168 175.111 174.700 0.405 0.000 0.986 175 T CA 0.473 62.763 62.100 0.317 0.000 0.902 175 T CB -0.342 68.689 68.868 0.273 0.000 1.118 175 T HN 0.836 nan 8.240 nan 0.000 0.522 176 H N -0.382 118.909 119.070 0.370 0.000 3.012 176 H HA 0.754 5.310 4.556 0.000 0.000 0.367 176 H C -1.903 173.716 175.328 0.486 0.000 1.211 176 H CA -0.630 55.654 56.048 0.393 0.000 1.139 176 H CB 2.394 32.395 29.762 0.399 0.000 1.838 176 H HN 0.164 nan 8.280 nan 0.000 0.550 177 V N 3.213 123.111 119.914 -0.027 0.000 3.012 177 V HA 0.884 5.004 4.120 0.000 0.000 0.307 177 V C -0.782 175.281 176.094 -0.051 0.000 1.166 177 V CA 0.380 62.682 62.300 0.003 0.000 0.974 177 V CB 1.870 33.678 31.823 -0.026 0.000 1.040 177 V HN 1.032 nan 8.190 nan 0.000 0.428 178 G N 3.487 112.306 108.800 0.032 0.000 2.725 178 G HA2 0.652 4.612 3.960 0.000 0.000 0.288 178 G HA3 0.652 4.612 3.960 0.000 0.000 0.288 178 G C -2.144 172.801 174.900 0.074 0.000 1.399 178 G CA -0.852 44.337 45.100 0.149 0.000 0.859 178 G HN 0.944 nan 8.290 nan 0.000 0.479 179 L N 0.736 122.062 121.223 0.171 0.000 2.280 179 L HA 0.575 4.916 4.340 0.000 0.000 0.287 179 L C -0.707 176.296 176.870 0.222 0.000 1.023 179 L CA -1.038 53.894 54.840 0.154 0.000 0.819 179 L CB 0.971 43.098 42.059 0.112 0.000 1.212 179 L HN 0.542 nan 8.230 nan 0.000 0.420 180 Y N 4.588 124.937 120.300 0.082 0.000 2.411 180 Y HA 0.237 4.787 4.550 0.000 0.000 0.333 180 Y C 0.264 176.225 175.900 0.102 0.000 1.186 180 Y CA 0.305 58.472 58.100 0.112 0.000 1.381 180 Y CB 0.812 39.304 38.460 0.054 0.000 1.273 180 Y HN 0.715 nan 8.280 nan 0.000 0.546 181 L N 3.445 124.385 121.223 -0.471 0.000 3.076 181 L HA 0.676 5.016 4.340 0.000 0.000 0.173 181 L C -0.057 176.581 176.870 -0.387 0.000 1.343 181 L CA -0.041 54.627 54.840 -0.286 0.000 0.894 181 L CB -0.329 41.623 42.059 -0.179 0.000 1.372 181 L HN 0.624 nan 8.230 nan 0.000 0.565 182 A N -1.127 121.418 122.820 -0.458 0.000 2.605 182 A HA 0.482 4.803 4.320 0.000 0.000 0.294 182 A C -1.381 176.182 177.584 -0.034 0.000 1.062 182 A CA -0.455 51.482 52.037 -0.167 0.000 0.682 182 A CB 1.084 20.069 19.000 -0.025 0.000 1.278 182 A HN 0.403 nan 8.150 nan 0.000 0.410 183 D N 0.423 120.898 120.400 0.125 0.000 2.708 183 D HA -0.129 4.511 4.640 0.000 0.000 0.236 183 D C 1.235 177.573 176.300 0.064 0.000 1.146 183 D CA 3.217 57.304 54.000 0.146 0.000 0.662 183 D CB -1.225 39.672 40.800 0.162 0.000 1.059 183 D HN 2.265 nan 8.370 nan 0.000 0.428 184 G N -1.920 106.955 108.800 0.125 0.000 2.217 184 G HA2 -0.372 3.588 3.960 0.000 0.000 0.246 184 G HA3 -0.372 3.588 3.960 0.000 0.000 0.246 184 G C 0.199 175.065 174.900 -0.057 0.000 0.990 184 G CA 0.214 45.356 45.100 0.070 0.000 0.627 184 G HN 0.440 nan 8.290 nan 0.000 0.522 185 Y N 0.528 120.751 120.300 -0.128 0.000 2.304 185 Y HA 0.588 5.138 4.550 0.000 0.000 0.327 185 Y C 0.594 176.388 175.900 -0.177 0.000 1.209 185 Y CA 0.098 58.106 58.100 -0.154 0.000 1.299 185 Y CB 0.736 39.083 38.460 -0.189 0.000 1.249 185 Y HN 0.481 nan 8.280 nan 0.000 0.519 186 Y N 0.644 120.952 120.300 0.013 0.000 2.571 186 Y HA 0.688 5.238 4.550 0.000 0.000 0.341 186 Y C -1.727 174.191 175.900 0.031 0.000 1.076 186 Y CA -1.943 56.151 58.100 -0.009 0.000 1.029 186 Y CB 0.974 39.476 38.460 0.069 0.000 1.308 186 Y HN 0.552 nan 8.280 nan 0.000 0.461 187 I N 3.761 124.404 120.570 0.122 0.000 2.460 187 I HA 0.645 4.815 4.170 0.000 0.000 0.298 187 I C -1.005 175.281 176.117 0.282 0.000 0.989 187 I CA -0.563 60.802 61.300 0.109 0.000 1.173 187 I CB 1.274 39.299 38.000 0.042 0.000 1.338 187 I HN 1.064 nan 8.210 nan 0.000 0.456 188 H N 2.226 121.319 119.070 0.039 0.000 3.003 188 H HA 0.414 4.970 4.556 0.000 0.000 0.327 188 H C -1.764 173.599 175.328 0.057 0.000 1.353 188 H CA -1.113 54.976 56.048 0.070 0.000 1.142 188 H CB 1.222 31.087 29.762 0.172 0.000 1.864 188 H HN 0.395 nan 8.280 nan 0.000 0.529 189 S N 1.218 116.950 115.700 0.053 0.000 2.462 189 S HA 0.533 5.003 4.470 0.000 0.000 0.294 189 S C -0.637 174.058 174.600 0.159 0.000 1.144 189 S CA -0.112 58.128 58.200 0.066 0.000 1.088 189 S CB 0.443 63.744 63.200 0.169 0.000 1.009 189 S HN 0.807 nan 8.310 nan 0.000 0.484 190 S N 3.291 119.012 115.700 0.036 0.000 2.570 190 S HA 0.831 5.301 4.470 0.000 0.000 0.286 190 S C 0.319 174.779 174.600 -0.233 0.000 1.099 190 S CA -0.676 57.479 58.200 -0.074 0.000 0.913 190 S CB 1.167 64.137 63.200 -0.385 0.000 1.085 190 S HN 0.850 nan 8.310 nan 0.000 0.480 191 G N 0.549 108.983 108.800 -0.609 0.000 2.588 191 G HA2 0.302 4.263 3.960 0.000 0.000 0.278 191 G HA3 0.302 4.263 3.960 0.000 0.000 0.278 191 G C 0.393 175.194 174.900 -0.165 0.000 1.307 191 G CA -0.612 44.078 45.100 -0.684 0.000 1.016 191 G HN 0.870 nan 8.290 nan 0.000 0.503 192 K N -1.237 119.127 120.400 -0.061 0.000 2.167 192 K HA -0.045 4.275 4.320 0.000 0.000 0.203 192 K C 1.542 178.140 176.600 -0.002 0.000 1.052 192 K CA 1.284 57.578 56.287 0.011 0.000 0.956 192 K CB 0.078 32.605 32.500 0.046 0.000 0.735 192 K HN 0.428 nan 8.250 nan 0.000 0.451 193 D N -0.064 120.325 120.400 -0.019 0.000 2.144 193 D HA -0.122 4.518 4.640 0.000 0.000 0.207 193 D C 1.733 178.016 176.300 -0.028 0.000 0.970 193 D CA 1.030 55.021 54.000 -0.016 0.000 0.853 193 D CB 0.103 40.895 40.800 -0.012 0.000 1.007 193 D HN 0.257 nan 8.370 nan 0.000 0.469 194 Q N -0.215 119.557 119.800 -0.046 0.000 2.339 194 Q HA 0.134 4.475 4.340 0.000 0.000 0.205 194 Q C 0.985 176.998 176.000 0.022 0.000 0.925 194 Q CA 0.423 56.178 55.803 -0.079 0.000 0.898 194 Q CB 0.581 29.189 28.738 -0.217 0.000 1.013 194 Q HN 0.172 nan 8.270 nan 0.000 0.504 195 G N -0.463 108.383 108.800 0.076 0.000 3.247 195 G HA2 0.243 4.203 3.960 0.000 0.000 0.163 195 G HA3 0.243 4.203 3.960 0.000 0.000 0.163 195 G C 0.195 175.124 174.900 0.047 0.000 1.206 195 G CA -0.444 44.739 45.100 0.140 0.000 0.918 195 G HN 0.075 nan 8.290 nan 0.000 0.625 196 R N -0.286 120.214 120.500 0.000 0.000 2.397 196 R HA 0.211 4.551 4.340 0.000 0.000 0.241 196 R C -0.259 176.064 176.300 0.039 0.000 0.914 196 R CA 0.222 56.327 56.100 0.008 0.000 1.071 196 R CB 0.537 30.821 30.300 -0.027 0.000 1.116 196 R HN 0.450 nan 8.270 nan 0.000 0.524 197 D N 0.703 121.138 120.400 0.058 0.000 2.737 197 D HA -0.151 4.489 4.640 0.000 0.000 0.238 197 D C -0.034 176.384 176.300 0.197 0.000 1.157 197 D CA 1.608 55.697 54.000 0.149 0.000 0.694 197 D CB -1.038 39.844 40.800 0.136 0.000 1.021 197 D HN 0.600 nan 8.370 nan 0.000 0.420 198 G N -1.098 107.819 108.800 0.195 0.000 2.302 198 G HA2 0.081 4.041 3.960 0.000 0.000 0.276 198 G HA3 0.081 4.041 3.960 0.000 0.000 0.276 198 G C -0.470 174.465 174.900 0.059 0.000 1.316 198 G CA -0.468 44.727 45.100 0.159 0.000 0.988 198 G HN 0.376 nan 8.290 nan 0.000 0.479 199 I N 1.710 122.302 120.570 0.037 0.000 2.441 199 I HA 0.572 4.742 4.170 0.000 0.000 0.287 199 I C 1.098 177.194 176.117 -0.035 0.000 1.049 199 I CA 0.825 62.120 61.300 -0.009 0.000 1.381 199 I CB 1.018 39.019 38.000 0.000 0.000 1.409 199 I HN 1.043 nan 8.210 nan 0.000 0.523 200 G N 6.134 114.900 108.800 -0.057 0.000 2.606 200 G HA2 0.665 4.626 3.960 0.000 0.000 0.300 200 G HA3 0.665 4.626 3.960 0.000 0.000 0.300 200 G C -1.480 173.428 174.900 0.014 0.000 1.360 200 G CA -0.627 44.452 45.100 -0.035 0.000 0.783 200 G HN 0.400 nan 8.290 nan 0.000 0.484 201 I N 1.030 121.588 120.570 -0.019 0.000 2.433 201 I HA 0.403 4.573 4.170 0.000 0.000 0.292 201 I C -0.925 175.125 176.117 -0.112 0.000 1.001 201 I CA -0.632 60.625 61.300 -0.072 0.000 1.119 201 I CB 2.092 40.052 38.000 -0.067 0.000 1.289 201 I HN 0.308 nan 8.210 nan 0.000 0.438 202 D N 5.559 125.713 120.400 -0.409 0.000 2.533 202 D HA 0.575 5.215 4.640 0.000 0.000 0.247 202 D C -1.041 174.993 176.300 -0.443 0.000 1.056 202 D CA -0.407 53.343 54.000 -0.417 0.000 1.054 202 D CB 3.335 43.873 40.800 -0.438 0.000 1.400 202 D HN 0.293 nan 8.370 nan 0.000 0.533 203 I N 0.808 121.251 120.570 -0.211 0.000 2.608 203 I HA 0.244 4.414 4.170 0.000 0.000 0.295 203 I C -0.721 175.388 176.117 -0.013 0.000 1.049 203 I CA -0.778 60.374 61.300 -0.246 0.000 1.063 203 I CB 1.628 39.284 38.000 -0.573 0.000 1.248 203 I HN 0.201 nan 8.210 nan 0.000 0.424 204 L N 6.789 128.026 121.223 0.024 0.000 2.391 204 L HA 0.308 4.648 4.340 0.000 0.000 0.249 204 L C -0.047 176.415 176.870 -0.680 0.000 1.308 204 L CA 0.232 55.002 54.840 -0.116 0.000 1.209 204 L CB -0.415 41.731 42.059 0.145 0.000 1.401 204 L HN 0.476 nan 8.230 nan 0.000 0.416 205 S N -0.521 114.662 115.700 -0.862 0.000 2.537 205 S HA 0.149 4.619 4.470 0.000 0.000 0.271 205 S C 0.587 174.904 174.600 -0.471 0.000 1.148 205 S CA -0.555 57.239 58.200 -0.676 0.000 0.868 205 S CB 1.882 64.882 63.200 -0.333 0.000 1.115 205 S HN 0.262 nan 8.310 nan 0.000 0.461 206 E N 1.498 121.568 120.200 -0.217 0.000 2.418 206 E HA -0.022 4.329 4.350 0.000 0.000 0.197 206 E C 1.016 177.607 176.600 -0.016 0.000 1.026 206 E CA 0.721 57.124 56.400 0.005 0.000 0.862 206 E CB -0.121 29.635 29.700 0.093 0.000 0.799 206 E HN 0.583 nan 8.360 nan 0.000 0.518 207 Q N -0.405 119.359 119.800 -0.061 0.000 2.403 207 Q HA 0.228 4.568 4.340 0.000 0.000 0.203 207 Q C 1.110 177.087 176.000 -0.038 0.000 0.932 207 Q CA 0.331 56.111 55.803 -0.038 0.000 0.945 207 Q CB -0.095 28.617 28.738 -0.043 0.000 1.045 207 Q HN 0.407 nan 8.270 nan 0.000 0.511 208 G N 1.589 110.357 108.800 -0.052 0.000 2.621 208 G HA2 0.235 4.195 3.960 0.000 0.000 0.271 208 G HA3 0.235 4.195 3.960 0.000 0.000 0.271 208 G C -0.110 174.796 174.900 0.010 0.000 1.236 208 G CA -0.344 44.738 45.100 -0.031 0.000 0.958 208 G HN 0.233 nan 8.290 nan 0.000 0.512 209 D N -1.131 119.284 120.400 0.025 0.000 2.393 209 D HA 0.323 4.963 4.640 0.000 0.000 0.246 209 D C 1.525 177.855 176.300 0.050 0.000 1.275 209 D CA 0.194 54.216 54.000 0.036 0.000 0.979 209 D CB 0.412 41.234 40.800 0.038 0.000 1.101 209 D HN 0.397 nan 8.370 nan 0.000 0.505 210 A N -0.167 122.681 122.820 0.046 0.000 1.933 210 A HA -0.100 4.220 4.320 0.000 0.000 0.218 210 A C 2.360 179.983 177.584 0.065 0.000 1.175 210 A CA 1.747 53.812 52.037 0.047 0.000 0.628 210 A CB -0.975 18.044 19.000 0.032 0.000 0.814 210 A HN 0.389 nan 8.150 nan 0.000 0.444 211 V N -0.281 119.685 119.914 0.087 0.000 2.295 211 V HA -0.232 3.888 4.120 0.000 0.000 0.246 211 V C 2.812 179.051 176.094 0.242 0.000 1.049 211 V CA 2.369 64.760 62.300 0.152 0.000 1.024 211 V CB -0.853 31.068 31.823 0.164 0.000 0.648 211 V HN 0.566 nan 8.190 nan 0.000 0.447 212 S N -0.050 115.760 115.700 0.184 0.000 2.370 212 S HA -0.214 4.257 4.470 0.000 0.000 0.226 212 S C 1.880 176.619 174.600 0.231 0.000 1.033 212 S CA 1.899 60.220 58.200 0.201 0.000 1.011 212 S CB -0.459 62.791 63.200 0.083 0.000 0.852 212 S HN 0.449 nan 8.310 nan 0.000 0.457 213 L N 2.176 123.495 121.223 0.159 0.000 2.083 213 L HA -0.099 4.241 4.340 0.000 0.000 0.209 213 L C 2.413 179.380 176.870 0.160 0.000 1.083 213 L CA 2.109 57.055 54.840 0.177 0.000 0.752 213 L CB -0.911 41.217 42.059 0.114 0.000 0.899 213 L HN 0.422 nan 8.230 nan 0.000 0.433 214 S N -1.758 113.983 115.700 0.068 0.000 2.383 214 S HA -0.230 4.240 4.470 0.000 0.000 0.227 214 S C 2.033 176.540 174.600 -0.156 0.000 1.026 214 S CA 1.297 59.448 58.200 -0.081 0.000 0.981 214 S CB -1.066 62.017 63.200 -0.196 0.000 0.818 214 S HN 0.537 nan 8.310 nan 0.000 0.472 215 Y N 0.045 120.367 120.300 0.036 0.000 2.263 215 Y HA 0.058 4.608 4.550 0.001 0.000 0.292 215 Y C 2.521 178.566 175.900 0.242 0.000 1.130 215 Y CA 0.982 59.055 58.100 -0.045 0.000 1.179 215 Y CB -0.857 37.410 38.460 -0.321 0.000 0.998 215 Y HN 0.311 nan 8.280 nan 0.000 0.532 216 Y N 1.394 121.870 120.300 0.294 0.000 2.207 216 Y HA -0.284 4.266 4.550 0.000 0.000 0.287 216 Y C 2.124 178.140 175.900 0.194 0.000 1.156 216 Y CA 1.536 59.801 58.100 0.274 0.000 1.182 216 Y CB -0.416 38.157 38.460 0.188 0.000 0.979 216 Y HN 0.117 nan 8.280 nan 0.000 0.521 217 Q N 0.064 119.918 119.800 0.090 0.000 2.364 217 Q HA -0.173 4.168 4.340 0.000 0.000 0.209 217 Q C 1.467 177.465 176.000 -0.003 0.000 0.977 217 Q CA 1.497 57.279 55.803 -0.035 0.000 0.885 217 Q CB -0.322 28.416 28.738 0.000 0.000 0.941 217 Q HN 0.695 nan 8.270 nan 0.000 0.464 218 Q N -0.043 119.824 119.800 0.112 0.000 2.247 218 Q HA 0.146 4.487 4.340 0.000 0.000 0.204 218 Q C -0.185 175.974 176.000 0.265 0.000 0.872 218 Q CA -0.422 55.486 55.803 0.174 0.000 0.951 218 Q CB 0.413 29.265 28.738 0.190 0.000 1.099 218 Q HN 0.099 nan 8.270 nan 0.000 0.501 219 L N 1.167 122.505 121.223 0.193 0.000 2.513 219 L HA -0.031 4.309 4.340 0.000 0.000 0.272 219 L C 0.809 177.644 176.870 -0.059 0.000 1.187 219 L CA 0.911 55.744 54.840 -0.010 0.000 0.895 219 L CB 0.472 42.485 42.059 -0.077 0.000 1.147 219 L HN 0.013 nan 8.230 nan 0.000 0.483 220 R N 2.956 123.406 120.500 -0.084 0.000 2.142 220 R HA 0.459 4.800 4.340 0.000 0.000 0.204 220 R C 0.512 176.789 176.300 -0.038 0.000 1.059 220 R CA 0.324 56.411 56.100 -0.021 0.000 1.055 220 R CB 0.320 30.646 30.300 0.043 0.000 0.976 220 R HN 0.919 nan 8.270 nan 0.000 0.483 221 G N -0.807 107.960 108.800 -0.056 0.000 2.335 221 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 221 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 221 G C -1.964 172.941 174.900 0.008 0.000 1.261 221 G CA -0.190 44.897 45.100 -0.022 0.000 0.871 221 G HN 0.289 nan 8.290 nan 0.000 0.491 222 A N -1.658 121.204 122.820 0.070 0.000 2.587 222 A HA 1.026 5.346 4.320 0.000 0.000 0.293 222 A C -0.178 177.504 177.584 0.163 0.000 1.087 222 A CA 0.218 52.283 52.037 0.048 0.000 0.692 222 A CB 1.737 20.676 19.000 -0.101 0.000 1.291 222 A HN 2.367 nan 8.150 nan 0.000 0.407 223 G N -0.075 108.837 108.800 0.187 0.000 2.696 223 G HA2 0.604 4.564 3.960 0.000 0.000 0.295 223 G HA3 0.604 4.564 3.960 0.000 0.000 0.295 223 G C -1.213 173.763 174.900 0.126 0.000 1.398 223 G CA -0.693 44.538 45.100 0.218 0.000 0.920 223 G HN 0.817 nan 8.290 nan 0.000 0.492 224 R N 1.047 121.613 120.500 0.110 0.000 2.445 224 R HA 0.591 4.931 4.340 0.000 0.000 0.308 224 R C -0.734 175.653 176.300 0.146 0.000 0.961 224 R CA -0.527 55.636 56.100 0.105 0.000 0.862 224 R CB 1.774 32.120 30.300 0.076 0.000 1.144 224 R HN 0.302 nan 8.270 nan 0.000 0.447 225 V N 7.085 127.046 119.914 0.080 0.000 2.427 225 V HA 0.130 4.251 4.120 0.000 0.000 0.268 225 V C 0.270 176.397 176.094 0.054 0.000 1.046 225 V CA 0.153 62.434 62.300 -0.031 0.000 0.970 225 V CB 0.519 32.239 31.823 -0.172 0.000 1.001 225 V HN 0.842 nan 8.190 nan 0.000 0.476 226 F N 3.223 123.090 119.950 -0.137 0.000 2.767 226 F HA 0.527 5.054 4.527 -0.000 0.000 0.323 226 F C 0.349 176.113 175.800 -0.060 0.000 1.091 226 F CA -0.778 57.172 58.000 -0.084 0.000 1.192 226 F CB 0.085 39.028 39.000 -0.096 0.000 1.056 226 F HN 0.414 nan 8.300 nan 0.000 0.571 227 K N -0.225 119.811 120.400 -0.605 0.000 2.579 227 K HA 0.569 4.890 4.320 0.000 0.000 0.284 227 K C -1.288 175.255 176.600 -0.095 0.000 0.990 227 K CA -0.878 55.211 56.287 -0.331 0.000 0.880 227 K CB 1.678 33.879 32.500 -0.499 0.000 1.488 227 K HN -0.086 nan 8.250 nan 0.000 0.425 228 S N 0.278 116.061 115.700 0.137 0.000 2.616 228 S HA 0.247 4.717 4.470 0.000 0.000 0.277 228 S C -1.028 173.820 174.600 0.413 0.000 1.234 228 S CA -0.654 57.718 58.200 0.287 0.000 1.028 228 S CB 0.230 63.623 63.200 0.320 0.000 0.988 228 S HN 0.504 nan 8.310 nan 0.000 0.522 229 Y N 2.715 123.172 120.300 0.261 0.000 2.526 229 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 229 Y C 0.182 176.172 175.900 0.152 0.000 1.156 229 Y CA 0.156 58.327 58.100 0.118 0.000 1.419 229 Y CB 0.517 38.853 38.460 -0.207 0.000 1.250 229 Y HN 0.681 nan 8.280 nan 0.000 0.540 230 E N 8.367 128.322 120.200 -0.409 0.000 2.129 230 E HA 0.439 4.790 4.350 0.000 0.000 0.268 230 E C -2.914 173.382 176.600 -0.507 0.000 0.900 230 E CA -2.860 53.377 56.400 -0.272 0.000 0.755 230 E CB 1.027 30.635 29.700 -0.154 0.000 1.117 230 E HN 0.323 nan 8.360 nan 0.000 0.410 231 P HA 0.013 nan 4.420 nan 0.000 0.267 231 P C -0.727 176.508 177.300 -0.108 0.000 1.200 231 P CA -0.203 62.869 63.100 -0.045 0.000 0.772 231 P CB 0.657 32.435 31.700 0.129 0.000 0.855 232 Q N 1.255 121.002 119.800 -0.087 0.000 2.471 232 Q HA 0.176 4.516 4.340 0.000 0.000 0.223 232 Q C 0.461 176.403 176.000 -0.097 0.000 1.045 232 Q CA -0.175 55.568 55.803 -0.099 0.000 0.956 232 Q CB 0.191 28.872 28.738 -0.094 0.000 1.249 232 Q HN 0.391 nan 8.270 nan 0.000 0.549 233 R N 1.199 121.643 120.500 -0.094 0.000 2.391 233 R HA 0.436 4.776 4.340 0.000 0.000 0.310 233 R C 0.083 176.312 176.300 -0.118 0.000 1.174 233 R CA -0.254 55.791 56.100 -0.091 0.000 1.118 233 R CB 0.229 30.489 30.300 -0.067 0.000 1.134 233 R HN 0.531 nan 8.270 nan 0.000 0.524 234 R N 0.000 120.399 120.500 -0.168 0.000 2.786 234 R HA 0.000 4.340 4.340 0.000 0.000 0.208 234 R CA 0.000 55.980 56.100 -0.200 0.000 0.921 234 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535