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 2cx4_1_H DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVCTKEL DATA SEQUENCE CTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.859 176.870 -0.019 0.000 1.165 4 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 4 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 5 V N 3.570 123.467 119.914 -0.029 0.000 2.500 5 V HA 0.063 4.183 4.120 -0.000 0.000 0.267 5 V C 0.311 176.433 176.094 0.046 0.000 0.977 5 V CA 0.794 63.078 62.300 -0.026 0.000 1.151 5 V CB -1.429 30.351 31.823 -0.071 0.000 1.013 5 V HN 0.331 nan 8.190 nan 0.000 0.467 6 E N 3.333 123.551 120.200 0.030 0.000 2.227 6 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 6 E C -0.087 176.550 176.600 0.062 0.000 0.990 6 E CA -0.803 55.623 56.400 0.043 0.000 0.856 6 E CB 2.005 31.717 29.700 0.021 0.000 1.159 6 E HN 0.492 nan 8.360 nan 0.000 0.401 7 L N 0.343 121.605 121.223 0.064 0.000 2.461 7 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 7 L C 1.423 178.327 176.870 0.056 0.000 1.197 7 L CA 0.524 55.410 54.840 0.076 0.000 0.836 7 L CB 0.004 42.103 42.059 0.066 0.000 1.105 7 L HN 0.885 nan 8.230 nan 0.000 0.477 8 G N 1.102 109.939 108.800 0.061 0.000 2.187 8 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 8 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 8 G C 0.561 175.479 174.900 0.030 0.000 1.000 8 G CA 0.936 46.061 45.100 0.042 0.000 0.718 8 G HN 0.838 nan 8.290 nan 0.000 0.519 9 E N -0.591 119.630 120.200 0.034 0.000 2.611 9 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 9 E C 1.622 178.233 176.600 0.017 0.000 0.800 9 E CA 0.622 57.035 56.400 0.021 0.000 1.264 9 E CB 0.409 30.120 29.700 0.017 0.000 1.735 9 E HN 0.467 nan 8.360 nan 0.000 0.526 10 K N -1.033 119.378 120.400 0.018 0.000 2.015 10 K HA 0.745 5.065 4.320 -0.000 0.000 0.300 10 K C -1.444 175.182 176.600 0.044 0.000 0.949 10 K CA -0.435 55.866 56.287 0.023 0.000 0.836 10 K CB 1.378 33.889 32.500 0.018 0.000 3.402 10 K HN 0.235 nan 8.250 nan 0.000 1.179 11 A N 1.126 123.981 122.820 0.058 0.000 1.258 11 A HA 0.273 4.592 4.320 -0.000 0.000 0.218 11 A C -2.990 174.682 177.584 0.147 0.000 1.002 11 A CA -1.037 51.052 52.037 0.087 0.000 0.761 11 A CB -0.539 18.576 19.000 0.192 0.000 0.750 11 A HN 0.234 nan 8.150 nan 0.000 0.345 12 P HA 0.158 nan 4.420 nan 0.000 0.264 12 P C -0.383 176.969 177.300 0.086 0.000 1.173 12 P CA 0.558 63.629 63.100 -0.050 0.000 0.761 12 P CB 0.543 32.060 31.700 -0.305 0.000 0.794 13 D N 1.864 122.142 120.400 -0.203 0.000 2.253 13 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 13 D C -0.745 175.504 176.300 -0.086 0.000 1.049 13 D CA -0.153 53.505 54.000 -0.570 0.000 0.929 13 D CB 0.353 40.418 40.800 -1.225 0.000 1.176 13 D HN 0.263 nan 8.370 nan 0.000 0.437 14 F N -1.531 118.310 119.950 -0.181 0.000 2.807 14 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 14 F C -1.712 174.045 175.800 -0.072 0.000 1.162 14 F CA -0.879 57.072 58.000 -0.082 0.000 0.910 14 F CB 1.234 40.229 39.000 -0.007 0.000 1.314 14 F HN 0.114 nan 8.300 nan 0.000 0.454 15 T N 2.764 117.443 114.554 0.208 0.000 3.011 15 T HA 0.691 5.041 4.350 -0.000 0.000 0.303 15 T C -1.160 173.666 174.700 0.210 0.000 0.997 15 T CA -0.485 61.677 62.100 0.103 0.000 1.007 15 T CB 1.397 70.273 68.868 0.014 0.000 1.017 15 T HN 0.722 nan 8.240 nan 0.000 0.443 16 L N 3.513 124.859 121.223 0.205 0.000 2.354 16 L HA 0.577 4.917 4.340 -0.000 0.000 0.264 16 L C -2.633 174.245 176.870 0.014 0.000 1.008 16 L CA -2.856 52.045 54.840 0.103 0.000 0.819 16 L CB 2.714 44.825 42.059 0.087 0.000 1.339 16 L HN 0.318 nan 8.230 nan 0.000 0.420 17 P HA 0.098 nan 4.420 nan 0.000 0.276 17 P C -1.061 176.114 177.300 -0.208 0.000 1.243 17 P CA -0.390 62.615 63.100 -0.159 0.000 0.768 17 P CB 0.348 31.868 31.700 -0.300 0.000 0.856 18 N N 3.560 122.168 118.700 -0.153 0.000 2.381 18 N HA 0.003 4.743 4.740 -0.000 0.000 0.289 18 N C 0.813 176.190 175.510 -0.222 0.000 1.288 18 N CA -0.179 52.793 53.050 -0.131 0.000 0.960 18 N CB 0.016 38.468 38.487 -0.058 0.000 1.116 18 N HN 0.168 nan 8.380 nan 0.000 0.557 19 Q N -0.765 118.951 119.800 -0.140 0.000 2.443 19 Q HA -0.019 4.321 4.340 -0.000 0.000 0.213 19 Q C -0.385 175.535 176.000 -0.134 0.000 0.982 19 Q CA 1.380 57.097 55.803 -0.144 0.000 0.894 19 Q CB -0.251 28.457 28.738 -0.050 0.000 0.947 19 Q HN 0.545 nan 8.270 nan 0.000 0.480 20 D N -1.325 119.024 120.400 -0.084 0.000 2.571 20 D HA 0.169 4.808 4.640 -0.000 0.000 0.239 20 D C -0.490 175.918 176.300 0.181 0.000 1.267 20 D CA -0.393 53.645 54.000 0.064 0.000 0.823 20 D CB 0.066 40.898 40.800 0.053 0.000 1.056 20 D HN 0.085 nan 8.370 nan 0.000 0.494 21 F N 0.714 120.572 119.950 -0.153 0.000 2.973 21 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 21 F C 0.530 176.281 175.800 -0.082 0.000 0.737 21 F CA 0.477 58.389 58.000 -0.145 0.000 1.151 21 F CB -1.897 36.998 39.000 -0.174 0.000 1.440 21 F HN -0.030 nan 8.300 nan 0.000 0.367 22 E N 1.719 121.956 120.200 0.062 0.000 2.129 22 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 22 E C -2.091 174.517 176.600 0.014 0.000 1.080 22 E CA -1.804 54.619 56.400 0.039 0.000 0.867 22 E CB 0.557 30.272 29.700 0.024 0.000 1.056 22 E HN -0.105 nan 8.360 nan 0.000 0.404 23 P HA -0.109 nan 4.420 nan 0.000 0.260 23 P C -1.134 176.163 177.300 -0.005 0.000 1.172 23 P CA 0.321 63.427 63.100 0.010 0.000 0.760 23 P CB 0.491 32.199 31.700 0.013 0.000 0.773 24 V N 4.422 124.330 119.914 -0.010 0.000 2.357 24 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 24 V C 0.283 176.317 176.094 -0.100 0.000 1.015 24 V CA -0.731 61.548 62.300 -0.035 0.000 0.827 24 V CB 1.050 32.863 31.823 -0.016 0.000 1.018 24 V HN 0.555 nan 8.190 nan 0.000 0.432 25 N N 2.815 121.432 118.700 -0.139 0.000 2.483 25 N HA 0.195 4.935 4.740 -0.000 0.000 0.269 25 N C 0.730 176.032 175.510 -0.347 0.000 1.209 25 N CA -0.484 52.405 53.050 -0.268 0.000 0.969 25 N CB 1.969 40.355 38.487 -0.168 0.000 1.173 25 N HN 0.519 nan 8.380 nan 0.000 0.475 26 L N 3.876 124.746 121.223 -0.588 0.000 2.068 26 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 26 L C 1.733 178.601 176.870 -0.004 0.000 1.076 26 L CA 1.551 56.153 54.840 -0.398 0.000 0.753 26 L CB -1.057 40.663 42.059 -0.564 0.000 0.910 26 L HN 0.582 nan 8.230 nan 0.000 0.439 27 Y N 0.800 120.993 120.300 -0.178 0.000 2.224 27 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 27 Y C 2.616 178.470 175.900 -0.078 0.000 1.146 27 Y CA 1.379 59.422 58.100 -0.096 0.000 1.182 27 Y CB -0.826 37.591 38.460 -0.071 0.000 0.983 27 Y HN 0.420 nan 8.280 nan 0.000 0.524 28 E N -1.050 119.197 120.200 0.078 0.000 2.268 28 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 28 E C 2.235 178.836 176.600 0.001 0.000 0.995 28 E CA 0.856 57.270 56.400 0.023 0.000 0.836 28 E CB -0.120 29.578 29.700 -0.004 0.000 0.763 28 E HN 0.193 nan 8.360 nan 0.000 0.491 29 V N 0.566 120.474 119.914 -0.011 0.000 2.878 29 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 29 V C 1.787 177.877 176.094 -0.006 0.000 1.075 29 V CA 0.742 63.032 62.300 -0.016 0.000 1.096 29 V CB 0.055 31.857 31.823 -0.034 0.000 0.724 29 V HN 0.242 nan 8.190 nan 0.000 0.467 30 L N -0.456 120.769 121.223 0.003 0.000 2.217 30 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 30 L C 2.440 179.300 176.870 -0.018 0.000 1.107 30 L CA 1.288 56.126 54.840 -0.003 0.000 0.783 30 L CB -0.481 41.574 42.059 -0.006 0.000 0.919 30 L HN 0.259 nan 8.230 nan 0.000 0.442 31 K N 0.211 120.601 120.400 -0.017 0.000 2.280 31 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 31 K C 1.878 178.469 176.600 -0.015 0.000 1.047 31 K CA 0.898 57.172 56.287 -0.022 0.000 0.942 31 K CB -0.090 32.401 32.500 -0.015 0.000 0.739 31 K HN 0.324 nan 8.250 nan 0.000 0.457 32 R N -0.028 120.466 120.500 -0.010 0.000 2.357 32 R HA -0.043 4.297 4.340 -0.000 0.000 0.202 32 R C 1.013 177.308 176.300 -0.008 0.000 1.047 32 R CA 0.594 56.689 56.100 -0.008 0.000 1.034 32 R CB -0.172 30.124 30.300 -0.006 0.000 0.875 32 R HN 0.334 nan 8.270 nan 0.000 0.473 33 G N 1.702 110.496 108.800 -0.011 0.000 2.198 33 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 33 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 33 G C -0.263 174.633 174.900 -0.006 0.000 1.025 33 G CA 0.115 45.209 45.100 -0.010 0.000 0.769 33 G HN 0.324 nan 8.290 nan 0.000 0.507 34 R N -0.197 120.301 120.500 -0.005 0.000 2.532 34 R HA 0.479 4.819 4.340 -0.000 0.000 0.295 34 R C -2.881 173.420 176.300 0.001 0.000 0.968 34 R CA -2.144 53.955 56.100 -0.003 0.000 0.916 34 R CB 1.533 31.831 30.300 -0.003 0.000 1.124 34 R HN 0.003 nan 8.270 nan 0.000 0.463 35 P HA 0.061 nan 4.420 nan 0.000 0.274 35 P C -0.801 176.504 177.300 0.008 0.000 1.291 35 P CA 0.117 63.222 63.100 0.009 0.000 0.815 35 P CB 0.953 32.655 31.700 0.003 0.000 0.897 36 A N 3.722 126.558 122.820 0.027 0.000 2.366 36 A HA 0.445 4.765 4.320 -0.000 0.000 0.249 36 A C -0.220 177.384 177.584 0.034 0.000 1.084 36 A CA -0.037 52.018 52.037 0.030 0.000 0.794 36 A CB 0.414 19.448 19.000 0.058 0.000 1.034 36 A HN 0.360 nan 8.150 nan 0.000 0.491 37 V N 2.838 122.753 119.914 0.002 0.000 2.488 37 V HA 0.279 4.399 4.120 -0.000 0.000 0.293 37 V C -0.492 175.593 176.094 -0.015 0.000 1.027 37 V CA -0.180 62.105 62.300 -0.025 0.000 0.862 37 V CB 1.127 32.854 31.823 -0.160 0.000 1.008 37 V HN 0.735 nan 8.190 nan 0.000 0.428 38 L N 5.769 127.059 121.223 0.112 0.000 2.312 38 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 38 L C -0.528 176.409 176.870 0.112 0.000 1.070 38 L CA -0.412 54.489 54.840 0.101 0.000 0.805 38 L CB 1.476 43.698 42.059 0.271 0.000 1.174 38 L HN 0.483 nan 8.230 nan 0.000 0.434 39 I N 3.057 123.608 120.570 -0.031 0.000 2.517 39 I HA 0.281 4.451 4.170 -0.000 0.000 0.280 39 I C -0.840 175.358 176.117 0.136 0.000 1.061 39 I CA -0.190 61.169 61.300 0.100 0.000 1.091 39 I CB 1.172 39.169 38.000 -0.005 0.000 1.205 39 I HN 0.348 nan 8.210 nan 0.000 0.459 40 F N 6.521 126.626 119.950 0.259 0.000 2.385 40 F HA 0.586 5.113 4.527 -0.000 0.000 0.336 40 F C 0.080 176.080 175.800 0.334 0.000 1.100 40 F CA -0.437 57.675 58.000 0.187 0.000 1.116 40 F CB 1.136 40.197 39.000 0.101 0.000 1.166 40 F HN 0.244 nan 8.300 nan 0.000 0.511 41 F N 1.239 121.358 119.950 0.282 0.000 2.619 41 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 41 F C -2.837 173.080 175.800 0.195 0.000 1.097 41 F CA -2.630 55.514 58.000 0.240 0.000 0.953 41 F CB 0.925 40.066 39.000 0.234 0.000 1.287 41 F HN 0.123 nan 8.300 nan 0.000 0.446 42 P HA 0.021 nan 4.420 nan 0.000 0.208 42 P C -0.319 177.049 177.300 0.113 0.000 1.195 42 P CA 2.103 65.311 63.100 0.180 0.000 0.927 42 P CB 0.053 31.878 31.700 0.210 0.000 0.778 43 A N -2.026 120.924 122.820 0.216 0.000 2.355 43 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 43 A C 0.833 178.530 177.584 0.189 0.000 1.117 43 A CA -0.083 52.041 52.037 0.146 0.000 0.785 43 A CB 1.039 20.095 19.000 0.094 0.000 1.254 43 A HN 0.183 nan 8.150 nan 0.000 0.453 44 A N 1.118 123.949 122.820 0.018 0.000 2.404 44 A HA 0.099 4.418 4.320 -0.000 0.000 0.189 44 A C 0.791 177.833 177.584 -0.904 0.000 1.145 44 A CA 1.576 53.335 52.037 -0.462 0.000 0.839 44 A CB -1.179 17.578 19.000 -0.406 0.000 0.848 44 A HN 0.979 nan 8.150 nan 0.000 0.545 45 F N 1.373 120.956 119.950 -0.611 0.000 2.697 45 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 45 F C 1.448 177.173 175.800 -0.125 0.000 1.308 45 F CA 0.498 58.272 58.000 -0.377 0.000 1.447 45 F CB -1.044 37.846 39.000 -0.182 0.000 1.082 45 F HN 0.121 nan 8.300 nan 0.000 0.517 46 S N 0.765 116.472 115.700 0.011 0.000 2.584 46 S HA 0.130 4.600 4.470 -0.000 0.000 0.270 46 S C -1.175 173.483 174.600 0.098 0.000 1.346 46 S CA -1.195 57.053 58.200 0.079 0.000 1.018 46 S CB 1.156 64.418 63.200 0.103 0.000 0.899 46 S HN -0.029 nan 8.310 nan 0.000 0.542 47 P HA -0.085 nan 4.420 nan 0.000 0.210 47 P C 1.484 178.844 177.300 0.100 0.000 1.191 47 P CA 0.979 64.135 63.100 0.093 0.000 0.917 47 P CB -0.103 31.642 31.700 0.075 0.000 0.778 48 V N -0.919 119.058 119.914 0.105 0.000 2.515 48 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 48 V C 2.578 178.757 176.094 0.142 0.000 1.058 48 V CA 1.690 64.062 62.300 0.121 0.000 1.064 48 V CB -1.604 30.298 31.823 0.132 0.000 0.675 48 V HN 0.218 nan 8.190 nan 0.000 0.461 49 C N 0.124 119.514 119.300 0.150 0.000 2.432 49 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 49 C C 3.045 178.096 174.990 0.101 0.000 1.249 49 C CA 1.826 60.929 59.018 0.142 0.000 1.725 49 C CB -1.168 26.694 27.740 0.203 0.000 2.028 49 C HN 0.627 nan 8.230 nan 0.000 0.477 50 T N 0.510 115.162 114.554 0.164 0.000 2.708 50 T HA -0.232 4.117 4.350 -0.000 0.000 0.266 50 T C 1.875 176.635 174.700 0.100 0.000 1.037 50 T CA 1.697 63.944 62.100 0.247 0.000 1.146 50 T CB -0.307 68.717 68.868 0.260 0.000 0.865 50 T HN 0.611 nan 8.240 nan 0.000 0.435 51 K N 0.992 121.439 120.400 0.080 0.000 2.074 51 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 51 K C 2.392 178.987 176.600 -0.009 0.000 1.048 51 K CA 1.593 57.896 56.287 0.027 0.000 0.926 51 K CB -0.118 32.406 32.500 0.040 0.000 0.713 51 K HN 0.376 nan 8.250 nan 0.000 0.444 52 E N 0.500 120.740 120.200 0.068 0.000 2.077 52 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 52 E C 1.969 178.632 176.600 0.104 0.000 0.989 52 E CA 1.080 57.562 56.400 0.136 0.000 0.800 52 E CB 0.005 29.862 29.700 0.262 0.000 0.746 52 E HN 0.386 nan 8.360 nan 0.000 0.452 53 L N -0.107 121.146 121.223 0.050 0.000 2.395 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 53 L C 2.311 179.232 176.870 0.085 0.000 1.130 53 L CA 0.194 55.085 54.840 0.085 0.000 0.826 53 L CB 0.046 42.035 42.059 -0.116 0.000 0.941 53 L HN 0.305 nan 8.230 nan 0.000 0.451 54 C N -1.180 118.102 119.300 -0.030 0.000 2.533 54 C HA -0.017 4.442 4.460 -0.000 0.000 0.272 54 C C 2.747 177.666 174.990 -0.118 0.000 1.371 54 C CA 0.492 59.476 59.018 -0.057 0.000 1.758 54 C CB -0.334 27.365 27.740 -0.069 0.000 1.972 54 C HN 0.469 nan 8.230 nan 0.000 0.522 55 T N 0.626 115.025 114.554 -0.257 0.000 2.812 55 T HA -0.043 4.306 4.350 -0.000 0.000 0.264 55 T C 1.441 175.849 174.700 -0.487 0.000 1.042 55 T CA 1.353 63.121 62.100 -0.554 0.000 1.140 55 T CB -0.299 67.824 68.868 -1.242 0.000 0.870 55 T HN 0.464 nan 8.240 nan 0.000 0.445 56 F N 1.228 121.030 119.950 -0.247 0.000 2.163 56 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 56 F C 2.730 178.487 175.800 -0.072 0.000 1.094 56 F CA 0.631 58.542 58.000 -0.149 0.000 1.290 56 F CB -0.087 38.809 39.000 -0.173 0.000 1.017 56 F HN -0.075 nan 8.300 nan 0.000 0.483 57 R N 0.838 121.494 120.500 0.260 0.000 2.127 57 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 57 R C 1.300 177.672 176.300 0.120 0.000 1.134 57 R CA 1.869 58.157 56.100 0.314 0.000 0.975 57 R CB -0.561 29.916 30.300 0.296 0.000 0.865 57 R HN 0.235 nan 8.270 nan 0.000 0.447 58 D N 0.408 120.827 120.400 0.032 0.000 2.309 58 D HA -0.074 4.565 4.640 -0.000 0.000 0.212 58 D C 0.175 176.475 176.300 -0.001 0.000 0.968 58 D CA 1.212 55.205 54.000 -0.012 0.000 0.882 58 D CB 0.195 40.953 40.800 -0.069 0.000 0.918 58 D HN 0.165 nan 8.370 nan 0.000 0.503 62 Q N -0.630 119.177 119.800 0.012 0.000 2.581 62 Q HA 0.373 4.713 4.340 -0.000 0.000 0.222 62 Q C 1.445 177.449 176.000 0.007 0.000 0.904 62 Q CA 0.421 56.230 55.803 0.009 0.000 0.923 62 Q CB 0.199 28.944 28.738 0.012 0.000 1.117 62 Q HN 0.540 nan 8.270 nan 0.000 0.618 63 L N 1.408 122.637 121.223 0.010 0.000 2.465 63 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 63 L C 1.685 178.550 176.870 -0.007 0.000 1.145 63 L CA 0.549 55.386 54.840 -0.005 0.000 0.834 63 L CB 0.135 42.182 42.059 -0.021 0.000 0.944 63 L HN 0.213 nan 8.230 nan 0.000 0.451 64 E N -0.078 120.123 120.200 0.002 0.000 2.250 64 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 64 E C 1.950 178.550 176.600 0.001 0.000 0.986 64 E CA 0.500 56.902 56.400 0.003 0.000 0.849 64 E CB 0.195 29.901 29.700 0.010 0.000 0.797 64 E HN 0.427 nan 8.360 nan 0.000 0.482 65 K N 0.775 121.176 120.400 0.001 0.000 2.057 65 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 65 K C 1.873 178.472 176.600 -0.002 0.000 1.049 65 K CA 1.294 57.581 56.287 -0.000 0.000 0.931 65 K CB -0.003 32.497 32.500 -0.000 0.000 0.714 65 K HN -0.012 nan 8.250 nan 0.000 0.440 66 A N 1.230 124.047 122.820 -0.005 0.000 2.251 66 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 66 A C 0.584 178.163 177.584 -0.009 0.000 1.187 66 A CA -0.026 52.007 52.037 -0.007 0.000 0.823 66 A CB -0.379 18.613 19.000 -0.012 0.000 0.846 66 A HN 0.510 nan 8.150 nan 0.000 0.486 67 N N -0.797 117.899 118.700 -0.007 0.000 2.707 67 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 67 N C 0.017 175.520 175.510 -0.012 0.000 0.998 67 N CA 0.584 53.630 53.050 -0.006 0.000 0.751 67 N CB -1.007 37.478 38.487 -0.004 0.000 0.920 67 N HN 0.633 nan 8.380 nan 0.000 0.539 68 A N 1.525 124.332 122.820 -0.021 0.000 2.276 68 A HA 0.351 4.671 4.320 -0.000 0.000 0.300 68 A C 0.442 178.001 177.584 -0.042 0.000 1.235 68 A CA -0.461 51.556 52.037 -0.034 0.000 0.867 68 A CB 0.418 19.387 19.000 -0.052 0.000 1.137 68 A HN 0.507 nan 8.150 nan 0.000 0.527 69 E N 2.587 122.767 120.200 -0.033 0.000 2.174 69 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 69 E C -0.991 175.574 176.600 -0.059 0.000 0.992 69 E CA -0.711 55.672 56.400 -0.029 0.000 0.803 69 E CB 1.246 30.942 29.700 -0.008 0.000 1.090 69 E HN 0.245 nan 8.360 nan 0.000 0.396 70 V N 4.438 124.298 119.914 -0.089 0.000 2.785 70 V HA 0.226 4.346 4.120 -0.000 0.000 0.300 70 V C 0.357 176.417 176.094 -0.057 0.000 1.062 70 V CA -0.652 61.547 62.300 -0.168 0.000 1.029 70 V CB 0.988 32.550 31.823 -0.434 0.000 1.024 70 V HN 0.712 nan 8.190 nan 0.000 0.477 71 L N 3.425 124.606 121.223 -0.070 0.000 2.574 71 L HA 0.449 4.789 4.340 -0.000 0.000 0.258 71 L C 0.434 177.283 176.870 -0.035 0.000 1.520 71 L CA -0.400 54.437 54.840 -0.005 0.000 0.775 71 L CB 0.914 42.983 42.059 0.016 0.000 1.028 71 L HN 0.730 nan 8.230 nan 0.000 0.516 72 A N 1.912 124.766 122.820 0.056 0.000 2.566 72 A HA 0.454 4.774 4.320 -0.000 0.000 0.245 72 A C -0.062 177.604 177.584 0.136 0.000 1.056 72 A CA 0.717 52.858 52.037 0.173 0.000 0.757 72 A CB -0.082 19.149 19.000 0.384 0.000 0.979 72 A HN 0.539 nan 8.150 nan 0.000 0.508 73 I N 1.940 122.464 120.570 -0.077 0.000 2.785 73 I HA 0.636 4.806 4.170 -0.000 0.000 0.302 73 I C 0.383 176.163 176.117 -0.561 0.000 1.069 73 I CA -0.291 60.800 61.300 -0.348 0.000 1.045 73 I CB 2.488 40.044 38.000 -0.741 0.000 1.236 73 I HN 0.874 nan 8.210 nan 0.000 0.429 74 S N 2.381 117.762 115.700 -0.531 0.000 2.703 74 S HA 0.385 4.854 4.470 -0.000 0.000 0.273 74 S C -0.262 174.168 174.600 -0.284 0.000 1.178 74 S CA -0.396 57.439 58.200 -0.608 0.000 0.838 74 S CB 1.466 63.925 63.200 -1.236 0.000 1.178 74 S HN 0.565 nan 8.310 nan 0.000 0.494 75 V N -1.307 118.475 119.914 -0.220 0.000 3.342 75 V HA 0.421 4.541 4.120 -0.000 0.000 0.322 75 V C -0.195 175.815 176.094 -0.140 0.000 1.370 75 V CA -0.324 61.880 62.300 -0.160 0.000 1.170 75 V CB -1.154 30.565 31.823 -0.174 0.000 1.101 75 V HN 0.678 nan 8.190 nan 0.000 0.442 76 D N 2.301 122.666 120.400 -0.060 0.000 2.358 76 D HA 0.272 4.912 4.640 -0.000 0.000 0.244 76 D C 0.661 177.121 176.300 0.267 0.000 1.163 76 D CA 0.625 54.672 54.000 0.079 0.000 0.945 76 D CB 1.808 42.659 40.800 0.085 0.000 1.152 76 D HN 0.558 nan 8.370 nan 0.000 0.451 77 S N 0.362 116.322 115.700 0.433 0.000 2.585 77 S HA 0.158 4.627 4.470 -0.000 0.000 0.273 77 S C -1.929 172.701 174.600 0.050 0.000 1.339 77 S CA -0.997 57.413 58.200 0.351 0.000 1.028 77 S CB 1.690 65.225 63.200 0.559 0.000 0.906 77 S HN 0.100 nan 8.310 nan 0.000 0.528 78 P HA -0.076 nan 4.420 nan 0.000 0.216 78 P C 1.178 178.363 177.300 -0.191 0.000 1.150 78 P CA 1.167 63.962 63.100 -0.508 0.000 0.837 78 P CB -0.042 30.859 31.700 -1.331 0.000 0.786 79 W N -1.274 120.075 121.300 0.082 0.000 2.363 79 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 79 W C 2.544 179.165 176.519 0.170 0.000 1.212 79 W CA 0.585 58.020 57.345 0.151 0.000 1.260 79 W CB -1.711 27.846 29.460 0.160 0.000 1.131 79 W HN 0.085 nan 8.180 nan 0.000 0.530 80 C N 0.359 119.914 119.300 0.426 0.000 2.466 80 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 80 C C 2.773 177.984 174.990 0.370 0.000 1.288 80 C CA 0.697 59.962 59.018 0.412 0.000 1.722 80 C CB -1.233 26.731 27.740 0.374 0.000 2.017 80 C HN 0.186 nan 8.230 nan 0.000 0.488 81 L N 1.030 122.406 121.223 0.254 0.000 2.046 81 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 81 L C 2.680 179.659 176.870 0.182 0.000 1.077 81 L CA 2.002 56.984 54.840 0.237 0.000 0.747 81 L CB -0.785 41.357 42.059 0.138 0.000 0.896 81 L HN 0.345 nan 8.230 nan 0.000 0.432 82 K N 0.960 121.443 120.400 0.138 0.000 2.032 82 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 82 K C 2.130 178.824 176.600 0.157 0.000 1.048 82 K CA 1.681 58.032 56.287 0.107 0.000 0.927 82 K CB -0.080 32.491 32.500 0.118 0.000 0.712 82 K HN -0.128 nan 8.250 nan 0.000 0.441 83 K N -0.518 120.039 120.400 0.262 0.000 2.097 83 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 83 K C 1.843 178.690 176.600 0.412 0.000 1.050 83 K CA 1.169 57.651 56.287 0.325 0.000 0.938 83 K CB -0.478 32.259 32.500 0.394 0.000 0.718 83 K HN 0.222 nan 8.250 nan 0.000 0.442 84 F N 1.558 121.596 119.950 0.147 0.000 2.084 84 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 84 F C 1.983 177.698 175.800 -0.142 0.000 1.111 84 F CA 1.653 59.523 58.000 -0.217 0.000 1.224 84 F CB -0.554 38.111 39.000 -0.558 0.000 0.991 84 F HN 0.006 nan 8.300 nan 0.000 0.471 85 K N 0.109 120.390 120.400 -0.199 0.000 2.001 85 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 85 K C 1.768 178.231 176.600 -0.228 0.000 1.048 85 K CA 2.022 58.091 56.287 -0.364 0.000 0.932 85 K CB -0.453 31.888 32.500 -0.265 0.000 0.715 85 K HN 0.120 nan 8.250 nan 0.000 0.437 86 D N 0.744 121.097 120.400 -0.079 0.000 2.149 86 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 86 D C 1.678 177.972 176.300 -0.010 0.000 0.990 86 D CA 1.231 55.211 54.000 -0.033 0.000 0.839 86 D CB -0.076 40.742 40.800 0.031 0.000 0.948 86 D HN 0.468 nan 8.370 nan 0.000 0.460 87 E N -0.279 119.951 120.200 0.050 0.000 2.427 87 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 87 E C 0.791 177.409 176.600 0.029 0.000 1.028 87 E CA 0.395 56.852 56.400 0.094 0.000 0.864 87 E CB 0.256 30.105 29.700 0.250 0.000 0.813 87 E HN 0.066 nan 8.360 nan 0.000 0.514 88 N N 0.432 119.078 118.700 -0.089 0.000 2.235 88 N HA 0.090 4.829 4.740 -0.000 0.000 0.231 88 N C -0.608 174.787 175.510 -0.191 0.000 1.177 88 N CA 0.024 52.982 53.050 -0.153 0.000 0.874 88 N CB 0.661 38.966 38.487 -0.304 0.000 1.097 88 N HN -0.021 nan 8.380 nan 0.000 0.518 89 R N 0.367 120.768 120.500 -0.165 0.000 3.502 89 R HA -0.148 4.192 4.340 -0.000 0.000 0.266 89 R C -0.496 175.645 176.300 -0.265 0.000 1.077 89 R CA 0.379 56.380 56.100 -0.165 0.000 0.718 89 R CB -2.310 27.930 30.300 -0.101 0.000 1.120 89 R HN 0.298 nan 8.270 nan 0.000 0.457 90 L N 0.143 121.101 121.223 -0.442 0.000 2.485 90 L HA 0.146 4.486 4.340 -0.000 0.000 0.279 90 L C 1.499 177.899 176.870 -0.785 0.000 1.124 90 L CA 0.317 54.661 54.840 -0.827 0.000 0.888 90 L CB 0.716 42.055 42.059 -1.200 0.000 1.217 90 L HN 0.318 nan 8.230 nan 0.000 0.464 91 A N 5.408 127.944 122.820 -0.474 0.000 2.233 91 A HA 0.266 4.586 4.320 -0.000 0.000 0.230 91 A C 0.104 177.671 177.584 -0.028 0.000 1.347 91 A CA 0.070 52.006 52.037 -0.169 0.000 1.087 91 A CB -0.994 18.012 19.000 0.009 0.000 0.871 91 A HN 0.652 nan 8.150 nan 0.000 0.519 92 F N -3.653 116.261 119.950 -0.060 0.000 2.754 92 F HA 0.447 4.974 4.527 -0.000 0.000 0.320 92 F C -0.535 175.235 175.800 -0.050 0.000 1.156 92 F CA -1.796 56.172 58.000 -0.052 0.000 0.950 92 F CB 0.670 39.635 39.000 -0.059 0.000 1.388 92 F HN -0.100 nan 8.300 nan 0.000 0.485 93 N N 0.710 119.548 118.700 0.230 0.000 2.422 93 N HA 0.477 5.217 4.740 -0.000 0.000 0.264 93 N C -1.578 174.026 175.510 0.158 0.000 1.063 93 N CA -0.508 52.612 53.050 0.117 0.000 0.959 93 N CB 0.867 39.397 38.487 0.071 0.000 1.087 93 N HN 0.284 nan 8.380 nan 0.000 0.483 94 L N 3.684 124.962 121.223 0.092 0.000 2.322 94 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 94 L C -0.300 176.595 176.870 0.040 0.000 1.036 94 L CA -0.333 54.583 54.840 0.127 0.000 0.807 94 L CB 1.378 43.525 42.059 0.146 0.000 1.226 94 L HN 0.317 nan 8.230 nan 0.000 0.433 95 L N 1.167 122.397 121.223 0.011 0.000 2.362 95 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 95 L C 0.040 176.854 176.870 -0.094 0.000 1.002 95 L CA -0.604 54.205 54.840 -0.053 0.000 0.818 95 L CB 1.987 44.025 42.059 -0.035 0.000 1.298 95 L HN 0.559 nan 8.230 nan 0.000 0.420 96 S N 0.575 116.205 115.700 -0.117 0.000 2.409 96 S HA 0.082 4.552 4.470 -0.000 0.000 0.308 96 S C 0.150 174.719 174.600 -0.052 0.000 1.080 96 S CA -0.553 57.594 58.200 -0.088 0.000 1.081 96 S CB 0.089 63.206 63.200 -0.138 0.000 1.009 96 S HN 0.619 nan 8.310 nan 0.000 0.502 97 D N 4.140 124.499 120.400 -0.069 0.000 2.676 97 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 97 D C 0.932 177.232 176.300 -0.001 0.000 1.213 97 D CA -0.325 53.640 54.000 -0.059 0.000 0.835 97 D CB -0.541 40.200 40.800 -0.099 0.000 1.009 97 D HN 0.772 nan 8.370 nan 0.000 0.479 98 Y N 0.957 121.207 120.300 -0.084 0.000 2.132 98 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 98 Y C 1.606 177.489 175.900 -0.027 0.000 1.193 98 Y CA 1.793 59.866 58.100 -0.044 0.000 1.157 98 Y CB -0.022 38.420 38.460 -0.030 0.000 0.966 98 Y HN 0.196 nan 8.280 nan 0.000 0.511 99 N N 0.892 119.693 118.700 0.168 0.000 2.515 99 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 99 N C -0.434 175.075 175.510 -0.002 0.000 1.182 99 N CA 0.597 53.702 53.050 0.092 0.000 0.879 99 N CB -0.236 38.301 38.487 0.082 0.000 0.984 99 N HN 0.344 nan 8.380 nan 0.000 0.453 100 R N 0.930 121.404 120.500 -0.043 0.000 2.965 100 R HA -0.207 4.132 4.340 -0.000 0.000 0.245 100 R C -0.001 176.235 176.300 -0.106 0.000 0.861 100 R CA 0.587 56.632 56.100 -0.092 0.000 0.614 100 R CB -1.404 28.823 30.300 -0.122 0.000 1.229 100 R HN 0.553 nan 8.270 nan 0.000 0.503 101 E N -0.443 119.707 120.200 -0.082 0.000 2.475 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.205 101 E C 1.504 178.065 176.600 -0.066 0.000 0.822 101 E CA 0.273 56.628 56.400 -0.075 0.000 1.240 101 E CB 0.199 29.879 29.700 -0.033 0.000 1.222 101 E HN 0.158 nan 8.360 nan 0.000 0.581 102 V N 3.499 123.363 119.914 -0.084 0.000 2.407 102 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 102 V C 2.558 178.615 176.094 -0.062 0.000 1.055 102 V CA 1.890 64.111 62.300 -0.130 0.000 1.049 102 V CB -0.763 30.801 31.823 -0.430 0.000 0.662 102 V HN 0.362 nan 8.190 nan 0.000 0.455 103 I N -2.126 118.403 120.570 -0.070 0.000 2.830 103 I HA -0.116 4.054 4.170 -0.000 0.000 0.263 103 I C 2.208 178.308 176.117 -0.029 0.000 1.230 103 I CA 1.463 62.690 61.300 -0.121 0.000 1.480 103 I CB -0.532 37.428 38.000 -0.067 0.000 1.095 103 I HN 0.177 nan 8.210 nan 0.000 0.455 104 K N 0.882 121.224 120.400 -0.098 0.000 2.076 104 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 104 K C 1.904 178.528 176.600 0.040 0.000 1.051 104 K CA 0.868 57.085 56.287 -0.118 0.000 0.949 104 K CB -0.136 32.225 32.500 -0.232 0.000 0.726 104 K HN 0.172 nan 8.250 nan 0.000 0.443 105 L N -0.009 121.245 121.223 0.052 0.000 2.353 105 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 105 L C 1.105 177.949 176.870 -0.044 0.000 1.133 105 L CA 1.590 56.455 54.840 0.041 0.000 0.798 105 L CB -0.341 41.779 42.059 0.102 0.000 0.922 105 L HN 0.172 nan 8.230 nan 0.000 0.445 106 Y N -1.912 118.295 120.300 -0.155 0.000 2.636 106 Y HA 0.253 4.803 4.550 -0.000 0.000 0.260 106 Y C 0.980 176.795 175.900 -0.143 0.000 1.177 106 Y CA -1.300 56.656 58.100 -0.240 0.000 1.209 106 Y CB -0.549 37.615 38.460 -0.494 0.000 1.166 106 Y HN 0.072 nan 8.280 nan 0.000 0.531 107 N N 1.015 119.765 118.700 0.082 0.000 2.700 107 N HA -0.167 4.573 4.740 -0.000 0.000 0.265 107 N C -1.075 174.367 175.510 -0.113 0.000 0.975 107 N CA 1.039 54.126 53.050 0.062 0.000 0.800 107 N CB -0.720 37.755 38.487 -0.020 0.000 0.908 107 N HN 0.155 nan 8.380 nan 0.000 0.551 108 V N -0.453 119.418 119.914 -0.072 0.000 2.383 108 V HA 0.674 4.793 4.120 -0.000 0.000 0.264 108 V C -0.621 175.372 176.094 -0.169 0.000 1.001 108 V CA -0.854 61.293 62.300 -0.254 0.000 0.828 108 V CB -0.267 31.327 31.823 -0.382 0.000 1.069 108 V HN 0.293 nan 8.190 nan 0.000 0.451 109 Y N -0.018 120.097 120.300 -0.309 0.000 2.565 109 Y HA 0.694 5.243 4.550 -0.000 0.000 0.330 109 Y C -0.975 174.744 175.900 -0.301 0.000 1.150 109 Y CA -1.209 56.725 58.100 -0.276 0.000 1.055 109 Y CB 1.223 39.589 38.460 -0.157 0.000 1.337 109 Y HN 0.410 nan 8.280 nan 0.000 0.457 110 H N 3.112 122.225 119.070 0.072 0.000 2.517 110 H HA 0.217 4.773 4.556 -0.000 0.000 0.317 110 H C 0.293 175.681 175.328 0.100 0.000 1.080 110 H CA -0.303 55.757 56.048 0.020 0.000 1.301 110 H CB 1.969 31.735 29.762 0.005 0.000 1.425 110 H HN 0.860 nan 8.280 nan 0.000 0.471 111 E N 1.347 121.663 120.200 0.193 0.000 2.110 111 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 111 E C 0.109 176.775 176.600 0.109 0.000 0.988 111 E CA 1.355 57.849 56.400 0.157 0.000 0.804 111 E CB 0.416 30.180 29.700 0.106 0.000 0.745 111 E HN 0.585 nan 8.360 nan 0.000 0.458 112 D N -0.981 119.478 120.400 0.098 0.000 2.891 112 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 112 D C -0.036 176.272 176.300 0.012 0.000 1.321 112 D CA -0.308 53.721 54.000 0.049 0.000 0.929 112 D CB 1.495 42.311 40.800 0.027 0.000 1.551 112 D HN -0.100 nan 8.370 nan 0.000 0.574 113 L N 3.799 125.012 121.223 -0.016 0.000 2.296 113 L HA 0.410 4.750 4.340 -0.000 0.000 0.193 113 L C 0.564 177.392 176.870 -0.070 0.000 1.123 113 L CA 1.300 56.076 54.840 -0.107 0.000 0.805 113 L CB 0.030 42.021 42.059 -0.113 0.000 1.004 113 L HN 0.309 nan 8.230 nan 0.000 0.478 114 K N -0.346 120.032 120.400 -0.035 0.000 3.206 114 K HA 0.431 4.750 4.320 -0.000 0.000 0.180 114 K C 0.234 176.828 176.600 -0.010 0.000 1.088 114 K CA 0.463 56.737 56.287 -0.022 0.000 0.872 114 K CB 0.549 33.039 32.500 -0.016 0.000 0.976 114 K HN 0.517 nan 8.250 nan 0.000 0.564 115 G N 0.789 109.584 108.800 -0.007 0.000 2.284 115 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.247 115 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.247 115 G C 0.191 175.092 174.900 0.002 0.000 1.012 115 G CA -0.199 44.901 45.100 -0.001 0.000 0.618 115 G HN 0.329 nan 8.290 nan 0.000 0.521 116 L N 2.058 123.282 121.223 0.002 0.000 2.369 116 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 116 L C 0.963 177.841 176.870 0.013 0.000 1.108 116 L CA -0.574 54.268 54.840 0.003 0.000 0.852 116 L CB 0.490 42.551 42.059 0.003 0.000 1.169 116 L HN -0.007 nan 8.230 nan 0.000 0.452 120 A N 3.318 126.186 122.820 0.081 0.000 2.448 120 A HA 0.592 4.912 4.320 -0.000 0.000 0.239 120 A C -0.089 177.573 177.584 0.131 0.000 1.080 120 A CA 0.304 52.390 52.037 0.081 0.000 0.779 120 A CB 0.242 19.265 19.000 0.038 0.000 1.026 120 A HN 0.880 nan 8.150 nan 0.000 0.499 121 K N 1.027 121.422 120.400 -0.009 0.000 2.307 121 K HA 0.299 4.619 4.320 -0.000 0.000 0.263 121 K C -0.014 176.599 176.600 0.022 0.000 0.973 121 K CA -0.547 55.649 56.287 -0.152 0.000 0.846 121 K CB 0.839 33.020 32.500 -0.532 0.000 1.100 121 K HN 0.741 nan 8.250 nan 0.000 0.438 122 R N 2.635 123.214 120.500 0.132 0.000 2.486 122 R HA 0.102 4.442 4.340 -0.000 0.000 0.303 122 R C -0.968 175.320 176.300 -0.021 0.000 0.958 122 R CA 0.545 56.761 56.100 0.194 0.000 1.077 122 R CB 0.272 30.729 30.300 0.262 0.000 0.921 122 R HN 0.734 nan 8.270 nan 0.000 0.406 123 A N 2.999 125.943 122.820 0.207 0.000 2.515 123 A HA 0.698 5.018 4.320 -0.000 0.000 0.299 123 A C -1.586 176.247 177.584 0.415 0.000 1.179 123 A CA -0.645 51.454 52.037 0.103 0.000 0.656 123 A CB 1.915 20.853 19.000 -0.103 0.000 1.306 123 A HN 0.422 nan 8.150 nan 0.000 0.459 124 V N 0.074 120.121 119.914 0.222 0.000 2.789 124 V HA 0.530 4.650 4.120 -0.000 0.000 0.300 124 V C -1.792 174.325 176.094 0.038 0.000 1.184 124 V CA -0.234 62.225 62.300 0.264 0.000 0.930 124 V CB 1.461 33.505 31.823 0.370 0.000 1.041 124 V HN 0.743 nan 8.190 nan 0.000 0.430 125 F N 4.381 124.550 119.950 0.365 0.000 2.561 125 F HA 0.709 5.236 4.527 -0.000 0.000 0.321 125 F C 0.073 176.027 175.800 0.257 0.000 1.065 125 F CA -0.860 57.352 58.000 0.354 0.000 0.934 125 F CB 2.090 41.313 39.000 0.372 0.000 1.215 125 F HN 0.196 nan 8.300 nan 0.000 0.471 126 I N 3.427 124.267 120.570 0.449 0.000 2.466 126 I HA 0.318 4.488 4.170 -0.000 0.000 0.279 126 I C -1.122 175.141 176.117 0.243 0.000 1.033 126 I CA -0.706 60.746 61.300 0.254 0.000 1.123 126 I CB 1.399 39.493 38.000 0.156 0.000 1.237 126 I HN 0.201 nan 8.210 nan 0.000 0.460 127 V N 6.505 126.543 119.914 0.206 0.000 2.509 127 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 127 V C 0.428 176.584 176.094 0.103 0.000 1.047 127 V CA -0.743 61.657 62.300 0.168 0.000 0.952 127 V CB 1.415 33.345 31.823 0.179 0.000 0.988 127 V HN 0.616 nan 8.190 nan 0.000 0.469 128 K N 4.926 125.374 120.400 0.080 0.000 2.144 128 K HA 0.302 4.622 4.320 -0.000 0.000 0.270 128 K C -1.785 174.828 176.600 0.022 0.000 1.005 128 K CA -1.558 54.757 56.287 0.046 0.000 0.932 128 K CB 0.905 33.429 32.500 0.041 0.000 1.021 128 K HN 0.289 nan 8.250 nan 0.000 0.462 129 P HA -0.252 nan 4.420 nan 0.000 0.219 129 P C 0.547 177.828 177.300 -0.033 0.000 1.144 129 P CA 1.401 64.495 63.100 -0.010 0.000 0.806 129 P CB 0.085 31.780 31.700 -0.009 0.000 0.771 130 D N -1.851 118.531 120.400 -0.029 0.000 2.347 130 D HA -0.022 4.617 4.640 -0.000 0.000 0.215 130 D C 1.444 177.694 176.300 -0.083 0.000 0.976 130 D CA 1.171 55.140 54.000 -0.051 0.000 0.884 130 D CB -0.662 40.120 40.800 -0.030 0.000 0.915 130 D HN 0.250 nan 8.370 nan 0.000 0.526 131 G N 0.326 109.088 108.800 -0.062 0.000 2.179 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 131 G C 0.403 175.301 174.900 -0.003 0.000 0.990 131 G CA 0.376 45.429 45.100 -0.078 0.000 0.646 131 G HN 0.745 nan 8.290 nan 0.000 0.517 132 T N -1.173 113.391 114.554 0.016 0.000 2.929 132 T HA 0.733 5.082 4.350 -0.000 0.000 0.284 132 T C 0.469 175.220 174.700 0.085 0.000 1.014 132 T CA -0.347 61.779 62.100 0.043 0.000 1.051 132 T CB 2.680 71.566 68.868 0.030 0.000 1.028 132 T HN 0.765 nan 8.240 nan 0.000 0.485 133 V N 1.545 121.524 119.914 0.108 0.000 2.924 133 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 133 V C 1.138 177.324 176.094 0.153 0.000 1.073 133 V CA 0.229 62.628 62.300 0.166 0.000 1.098 133 V CB 0.853 32.793 31.823 0.195 0.000 1.000 133 V HN 1.239 nan 8.190 nan 0.000 0.484 134 A N 2.972 125.911 122.820 0.197 0.000 2.653 134 A HA 0.531 4.850 4.320 -0.000 0.000 0.248 134 A C -0.266 177.481 177.584 0.270 0.000 1.211 134 A CA 0.056 52.201 52.037 0.180 0.000 0.991 134 A CB 0.384 19.470 19.000 0.143 0.000 1.252 134 A HN 0.894 nan 8.150 nan 0.000 0.593 135 Y N -0.581 119.794 120.300 0.125 0.000 2.638 135 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 135 Y C -1.563 174.417 175.900 0.134 0.000 1.182 135 Y CA -0.845 57.319 58.100 0.108 0.000 1.102 135 Y CB 0.990 39.500 38.460 0.084 0.000 1.343 135 Y HN 0.128 nan 8.280 nan 0.000 0.463 136 K N 4.217 124.406 120.400 -0.351 0.000 2.570 136 K HA 0.419 4.739 4.320 -0.000 0.000 0.256 136 K C -2.682 173.702 176.600 -0.359 0.000 0.939 136 K CA -0.494 55.638 56.287 -0.260 0.000 0.833 136 K CB 1.507 33.966 32.500 -0.068 0.000 1.318 136 K HN 0.659 nan 8.250 nan 0.000 0.433 137 W N 4.881 125.899 121.300 -0.471 0.000 2.957 137 W HA 0.598 5.258 4.660 -0.000 0.000 0.336 137 W C -2.021 174.328 176.519 -0.284 0.000 1.087 137 W CA -0.426 56.739 57.345 -0.300 0.000 1.235 137 W CB 1.644 31.042 29.460 -0.103 0.000 1.399 137 W HN 0.231 nan 8.180 nan 0.000 0.480 138 V N 5.326 124.684 119.914 -0.925 0.000 2.653 138 V HA 0.414 4.533 4.120 -0.000 0.000 0.298 138 V C -0.307 175.269 176.094 -0.863 0.000 1.097 138 V CA -0.755 61.028 62.300 -0.861 0.000 0.908 138 V CB 1.831 33.376 31.823 -0.464 0.000 1.024 138 V HN 0.561 nan 8.190 nan 0.000 0.435 139 T N -0.860 113.142 114.554 -0.920 0.000 2.823 139 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 139 T C 0.150 174.707 174.700 -0.237 0.000 0.998 139 T CA -0.672 61.123 62.100 -0.508 0.000 0.994 139 T CB 2.030 70.660 68.868 -0.397 0.000 0.960 139 T HN 0.461 nan 8.240 nan 0.000 0.448 140 D N 1.241 121.571 120.400 -0.116 0.000 2.363 140 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 140 D C 0.326 176.707 176.300 0.135 0.000 0.994 140 D CA 0.543 54.569 54.000 0.044 0.000 0.890 140 D CB 0.040 40.834 40.800 -0.010 0.000 0.906 140 D HN 0.588 nan 8.370 nan 0.000 0.530 141 N N 0.038 118.763 118.700 0.042 0.000 2.626 141 N HA 0.198 4.937 4.740 -0.000 0.000 0.242 141 N C -2.215 173.334 175.510 0.065 0.000 1.005 141 N CA -2.059 51.011 53.050 0.033 0.000 0.905 141 N CB 1.590 40.093 38.487 0.027 0.000 1.128 141 N HN -0.288 nan 8.380 nan 0.000 0.512 142 P HA -0.114 nan 4.420 nan 0.000 0.222 142 P C 0.998 178.385 177.300 0.144 0.000 1.142 142 P CA 0.952 64.129 63.100 0.129 0.000 0.788 142 P CB 0.286 32.037 31.700 0.085 0.000 0.767 143 L N -2.106 119.182 121.223 0.108 0.000 2.395 143 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 143 L C 0.728 177.687 176.870 0.148 0.000 1.130 143 L CA 0.389 55.296 54.840 0.112 0.000 0.826 143 L CB -0.481 41.622 42.059 0.073 0.000 0.941 143 L HN -0.001 nan 8.230 nan 0.000 0.451 144 N N 1.530 120.345 118.700 0.191 0.000 2.497 144 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 144 N C -0.371 175.357 175.510 0.365 0.000 1.142 144 N CA 0.351 53.560 53.050 0.265 0.000 0.965 144 N CB 0.833 39.524 38.487 0.341 0.000 1.077 144 N HN 0.198 nan 8.380 nan 0.000 0.462 145 E N 2.105 122.410 120.200 0.175 0.000 2.179 145 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 145 E C -2.087 174.213 176.600 -0.499 0.000 0.945 145 E CA -1.695 54.696 56.400 -0.014 0.000 0.792 145 E CB 1.511 31.223 29.700 0.021 0.000 1.125 145 E HN 0.389 nan 8.360 nan 0.000 0.397 146 P HA 0.007 nan 4.420 nan 0.000 0.275 146 P C -0.546 176.028 177.300 -1.211 0.000 1.228 146 P CA -0.335 61.846 63.100 -1.531 0.000 0.786 146 P CB 0.714 31.562 31.700 -1.420 0.000 0.927 147 D N 1.880 121.800 120.400 -0.800 0.000 2.429 147 D HA -0.040 4.600 4.640 -0.000 0.000 0.253 147 D C 0.871 176.905 176.300 -0.445 0.000 1.294 147 D CA 0.013 53.707 54.000 -0.510 0.000 1.063 147 D CB -0.516 40.125 40.800 -0.266 0.000 1.096 147 D HN 0.215 nan 8.370 nan 0.000 0.516 148 Y N 1.547 121.658 120.300 -0.315 0.000 2.096 148 Y HA -0.265 4.284 4.550 -0.000 0.000 0.278 148 Y C 2.139 177.944 175.900 -0.157 0.000 1.192 148 Y CA 1.418 59.284 58.100 -0.390 0.000 1.143 148 Y CB -0.168 37.887 38.460 -0.676 0.000 0.963 148 Y HN 0.364 nan 8.280 nan 0.000 0.505 149 D N -0.187 120.215 120.400 0.003 0.000 2.219 149 D HA -0.168 4.471 4.640 -0.000 0.000 0.205 149 D C 1.980 178.261 176.300 -0.030 0.000 0.970 149 D CA 1.266 55.263 54.000 -0.005 0.000 0.851 149 D CB -0.254 40.538 40.800 -0.013 0.000 0.943 149 D HN 0.594 nan 8.370 nan 0.000 0.488 150 E N 0.848 121.009 120.200 -0.065 0.000 2.047 150 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 150 E C 2.121 178.625 176.600 -0.159 0.000 0.987 150 E CA 0.750 57.108 56.400 -0.072 0.000 0.799 150 E CB 0.191 29.863 29.700 -0.048 0.000 0.752 150 E HN -0.035 nan 8.360 nan 0.000 0.449 151 V N 1.009 120.795 119.914 -0.213 0.000 2.261 151 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 151 V C 2.465 178.448 176.094 -0.185 0.000 1.047 151 V CA 1.599 63.683 62.300 -0.361 0.000 1.015 151 V CB -0.437 31.290 31.823 -0.160 0.000 0.642 151 V HN 0.285 nan 8.190 nan 0.000 0.446 152 V N 0.353 120.260 119.914 -0.012 0.000 2.490 152 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 152 V C 2.667 178.741 176.094 -0.034 0.000 1.061 152 V CA 2.654 64.957 62.300 0.004 0.000 1.064 152 V CB -0.522 31.344 31.823 0.072 0.000 0.670 152 V HN 0.584 nan 8.190 nan 0.000 0.461 153 R N -0.403 120.071 120.500 -0.042 0.000 2.073 153 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 153 R C 2.032 178.307 176.300 -0.042 0.000 1.120 153 R CA 1.475 57.556 56.100 -0.032 0.000 0.967 153 R CB -0.278 30.008 30.300 -0.023 0.000 0.862 153 R HN 0.437 nan 8.270 nan 0.000 0.436 154 E N -0.025 120.125 120.200 -0.083 0.000 2.515 154 E HA -0.090 4.260 4.350 -0.000 0.000 0.201 154 E C 1.022 177.586 176.600 -0.059 0.000 1.071 154 E CA 0.806 57.164 56.400 -0.070 0.000 0.880 154 E CB 0.574 30.185 29.700 -0.148 0.000 0.828 154 E HN 0.505 nan 8.360 nan 0.000 0.540 155 A N 0.501 123.283 122.820 -0.063 0.000 2.013 155 A HA 0.036 4.356 4.320 -0.000 0.000 0.204 155 A C 1.776 179.346 177.584 -0.023 0.000 1.262 155 A CA 0.027 52.037 52.037 -0.045 0.000 0.800 155 A CB 0.118 19.082 19.000 -0.060 0.000 0.909 155 A HN 0.079 nan 8.150 nan 0.000 0.472 156 N N 0.352 119.040 118.700 -0.020 0.000 2.409 156 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 156 N C 1.353 176.860 175.510 -0.005 0.000 1.032 156 N CA 0.866 53.909 53.050 -0.010 0.000 0.898 156 N CB -0.045 38.437 38.487 -0.008 0.000 0.971 156 N HN 0.510 nan 8.380 nan 0.000 0.441 157 K N 0.577 120.975 120.400 -0.004 0.000 2.116 157 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 157 K C 1.955 178.559 176.600 0.007 0.000 1.052 157 K CA 0.481 56.770 56.287 0.004 0.000 0.952 157 K CB 0.198 32.703 32.500 0.008 0.000 0.729 157 K HN 0.083 nan 8.250 nan 0.000 0.446 158 I N 0.796 121.370 120.570 0.007 0.000 2.353 158 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 158 I C 2.392 178.513 176.117 0.007 0.000 1.119 158 I CA 0.783 62.090 61.300 0.012 0.000 1.417 158 I CB -0.237 37.773 38.000 0.016 0.000 1.078 158 I HN 0.109 nan 8.210 nan 0.000 0.421 159 A N 0.900 123.721 122.820 0.002 0.000 1.930 159 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 159 A C 2.409 179.993 177.584 0.001 0.000 1.175 159 A CA 1.762 53.799 52.037 -0.000 0.000 0.627 159 A CB -1.262 17.736 19.000 -0.003 0.000 0.815 159 A HN 0.443 nan 8.150 nan 0.000 0.443 160 G N -0.636 108.165 108.800 0.002 0.000 2.403 160 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 160 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 160 G C 1.385 176.288 174.900 0.004 0.000 1.154 160 G CA 0.857 45.958 45.100 0.002 0.000 0.784 160 G HN 0.639 nan 8.290 nan 0.000 0.538 161 E N -0.241 119.962 120.200 0.006 0.000 2.358 161 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 161 E C 2.072 178.676 176.600 0.006 0.000 1.010 161 E CA -0.067 56.338 56.400 0.007 0.000 0.856 161 E CB 0.004 29.711 29.700 0.011 0.000 0.795 161 E HN 0.363 nan 8.360 nan 0.000 0.504 162 L N 0.758 121.984 121.223 0.005 0.000 2.599 162 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 162 L C 0.396 177.267 176.870 0.001 0.000 1.141 162 L CA -0.009 54.832 54.840 0.003 0.000 0.877 162 L CB 0.295 42.355 42.059 0.002 0.000 1.009 162 L HN -0.082 nan 8.230 nan 0.000 0.447 163 V N 0.000 119.915 119.914 0.001 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.300 62.300 0.001 0.000 1.235 163 V CB 0.000 31.823 31.823 0.000 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556