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 3gwc_1_B DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PKTATNAGYL RHIIDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG MEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFXXXXNAI LRRKQARQAA RAVLPNATET RIVVTGNYRA WRHFIAMRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 3 E N 1.471 121.665 120.200 -0.010 0.000 2.313 3 E HA 0.546 4.895 4.350 -0.001 0.000 0.276 3 E C 0.585 177.179 176.600 -0.011 0.000 1.031 3 E CA 0.185 56.581 56.400 -0.007 0.000 0.857 3 E CB 0.791 30.488 29.700 -0.005 0.000 1.040 3 E HN 0.784 nan 8.360 nan 0.000 0.408 4 T N 0.662 115.211 114.554 -0.008 0.000 2.928 4 T HA 0.714 5.064 4.350 -0.001 0.000 0.284 4 T C -0.300 174.392 174.700 -0.012 0.000 1.008 4 T CA -0.931 61.163 62.100 -0.011 0.000 1.057 4 T CB 1.679 70.542 68.868 -0.007 0.000 1.018 4 T HN 0.417 nan 8.240 nan 0.000 0.493 5 A N 3.463 126.273 122.820 -0.017 0.000 2.330 5 A HA 0.777 5.096 4.320 -0.001 0.000 0.313 5 A C -2.607 174.963 177.584 -0.023 0.000 1.124 5 A CA -1.800 50.224 52.037 -0.021 0.000 0.774 5 A CB 0.837 19.822 19.000 -0.026 0.000 1.198 5 A HN 0.768 nan 8.150 nan 0.000 0.465 6 P HA 0.407 nan 4.420 nan 0.000 0.282 6 P C -0.557 176.720 177.300 -0.038 0.000 1.259 6 P CA -0.623 62.461 63.100 -0.027 0.000 0.826 6 P CB 1.170 32.857 31.700 -0.022 0.000 1.064 7 L N 2.355 123.553 121.223 -0.041 0.000 2.462 7 L HA 0.242 4.581 4.340 -0.001 0.000 0.272 7 L C 0.360 177.192 176.870 -0.062 0.000 1.166 7 L CA 0.562 55.369 54.840 -0.055 0.000 0.880 7 L CB -0.428 41.600 42.059 -0.052 0.000 1.142 7 L HN 0.434 nan 8.230 nan 0.000 0.473 8 R N 4.044 124.496 120.500 -0.081 0.000 2.532 8 R HA 0.690 5.030 4.340 -0.001 0.000 0.297 8 R C -1.964 174.275 176.300 -0.101 0.000 0.984 8 R CA -0.700 55.354 56.100 -0.077 0.000 0.884 8 R CB 1.639 31.903 30.300 -0.061 0.000 1.182 8 R HN 0.536 nan 8.270 nan 0.000 0.442 9 V N 4.824 124.685 119.914 -0.089 0.000 2.409 9 V HA 0.359 4.478 4.120 -0.001 0.000 0.291 9 V C -0.624 175.484 176.094 0.023 0.000 1.020 9 V CA -0.662 61.578 62.300 -0.100 0.000 0.848 9 V CB 1.668 33.341 31.823 -0.250 0.000 0.990 9 V HN 0.773 nan 8.190 nan 0.000 0.430 10 Q N 3.846 123.735 119.800 0.148 0.000 2.325 10 Q HA 0.530 4.869 4.340 -0.001 0.000 0.270 10 Q C -0.821 175.366 176.000 0.312 0.000 1.020 10 Q CA -0.643 55.282 55.803 0.204 0.000 0.785 10 Q CB 3.076 31.923 28.738 0.182 0.000 1.259 10 Q HN 0.689 nan 8.270 nan 0.000 0.452 11 L N 5.250 126.610 121.223 0.229 0.000 2.369 11 L HA 0.204 4.543 4.340 -0.001 0.000 0.279 11 L C 0.523 177.359 176.870 -0.057 0.000 1.108 11 L CA 0.247 55.060 54.840 -0.046 0.000 0.852 11 L CB 0.275 42.264 42.059 -0.116 0.000 1.169 11 L HN 0.794 nan 8.230 nan 0.000 0.452 12 I N 2.150 122.666 120.570 -0.091 0.000 4.139 12 I HA 0.593 4.762 4.170 -0.001 0.000 0.335 12 I C 0.278 176.355 176.117 -0.066 0.000 1.327 12 I CA -0.143 61.132 61.300 -0.041 0.000 1.112 12 I CB 0.504 38.508 38.000 0.007 0.000 1.058 12 I HN 0.515 nan 8.210 nan 0.000 0.396 13 A N 1.842 124.593 122.820 -0.115 0.000 2.566 13 A HA 0.755 5.074 4.320 -0.001 0.000 0.297 13 A C -0.755 176.774 177.584 -0.091 0.000 1.059 13 A CA -0.618 51.372 52.037 -0.078 0.000 0.691 13 A CB 1.532 20.503 19.000 -0.048 0.000 1.282 13 A HN 0.358 nan 8.150 nan 0.000 0.401 14 K N -0.337 120.042 120.400 -0.036 0.000 2.234 14 K HA 0.781 5.101 4.320 -0.001 0.000 0.263 14 K C -1.010 175.607 176.600 0.028 0.000 1.006 14 K CA -0.752 55.536 56.287 0.001 0.000 0.854 14 K CB 0.981 33.491 32.500 0.016 0.000 1.497 14 K HN 0.411 nan 8.250 nan 0.000 0.417 15 T N 1.177 115.764 114.554 0.056 0.000 2.837 15 T HA 0.157 4.506 4.350 -0.001 0.000 0.285 15 T C -1.133 173.623 174.700 0.094 0.000 0.984 15 T CA -0.211 61.929 62.100 0.067 0.000 1.049 15 T CB 0.949 69.856 68.868 0.065 0.000 0.947 15 T HN 0.508 nan 8.240 nan 0.000 0.472 16 D N 1.950 122.402 120.400 0.087 0.000 2.317 16 D HA 0.320 4.960 4.640 -0.001 0.000 0.234 16 D C -1.181 175.208 176.300 0.148 0.000 1.112 16 D CA -0.662 53.395 54.000 0.094 0.000 0.840 16 D CB 0.319 41.144 40.800 0.043 0.000 1.078 16 D HN 0.270 nan 8.370 nan 0.000 0.486 17 F N 5.012 124.970 119.950 0.013 0.000 2.443 17 F HA 0.477 5.003 4.527 -0.001 0.000 0.335 17 F C -1.480 174.310 175.800 -0.016 0.000 1.104 17 F CA -1.071 56.930 58.000 0.001 0.000 1.013 17 F CB 0.921 39.947 39.000 0.043 0.000 1.136 17 F HN 0.156 nan 8.300 nan 0.000 0.470 18 L N 6.632 127.338 121.223 -0.861 0.000 2.401 18 L HA 0.458 4.797 4.340 -0.001 0.000 0.263 18 L C 0.113 176.353 176.870 -1.049 0.000 1.004 18 L CA -1.164 53.252 54.840 -0.707 0.000 0.881 18 L CB 0.152 41.994 42.059 -0.363 0.000 1.219 18 L HN 0.795 nan 8.230 nan 0.000 0.441 19 A N 6.013 128.272 122.820 -0.934 0.000 2.546 19 A HA 0.495 4.814 4.320 -0.001 0.000 0.243 19 A C -1.857 175.526 177.584 -0.335 0.000 1.063 19 A CA -0.359 51.361 52.037 -0.528 0.000 0.757 19 A CB -0.592 18.402 19.000 -0.010 0.000 0.991 19 A HN 0.507 nan 8.150 nan 0.000 0.503 20 P HA 0.296 nan 4.420 nan 0.000 0.287 20 P C -2.295 174.944 177.300 -0.101 0.000 1.281 20 P CA -1.543 61.439 63.100 -0.197 0.000 0.781 20 P CB 0.877 32.461 31.700 -0.194 0.000 0.903 21 P HA -0.131 nan 4.420 nan 0.000 0.216 21 P C 0.517 177.787 177.300 -0.051 0.000 1.150 21 P CA 1.502 64.564 63.100 -0.062 0.000 0.843 21 P CB 0.124 31.788 31.700 -0.060 0.000 0.787 22 D N -1.162 119.202 120.400 -0.060 0.000 2.342 22 D HA 0.081 4.720 4.640 -0.001 0.000 0.221 22 D C -0.090 176.152 176.300 -0.096 0.000 1.101 22 D CA 0.209 54.175 54.000 -0.058 0.000 0.837 22 D CB 0.563 41.337 40.800 -0.044 0.000 0.938 22 D HN 0.052 nan 8.370 nan 0.000 0.508 23 V N 3.277 123.106 119.914 -0.142 0.000 2.407 23 V HA 0.194 4.313 4.120 -0.001 0.000 0.278 23 V C -1.937 174.054 176.094 -0.172 0.000 1.037 23 V CA -1.345 60.760 62.300 -0.326 0.000 0.900 23 V CB 1.726 33.234 31.823 -0.525 0.000 0.983 23 V HN -0.038 nan 8.190 nan 0.000 0.459 24 P HA 0.186 nan 4.420 nan 0.000 0.225 24 P C -0.960 176.472 177.300 0.220 0.000 1.813 24 P CA -0.000 63.130 63.100 0.051 0.000 1.013 24 P CB -0.162 31.581 31.700 0.072 0.000 1.961 25 W N 2.710 124.000 121.300 -0.016 0.000 3.256 25 W HA 0.516 5.175 4.660 -0.001 0.000 0.324 25 W C -1.385 175.187 176.519 0.088 0.000 1.196 25 W CA -0.156 57.247 57.345 0.097 0.000 1.206 25 W CB 1.801 31.392 29.460 0.218 0.000 1.385 25 W HN 0.114 nan 8.180 nan 0.000 0.522 26 T N 1.385 115.510 114.554 -0.715 0.000 2.883 26 T HA 0.798 5.147 4.350 -0.001 0.000 0.296 26 T C -1.052 172.882 174.700 -1.278 0.000 1.117 26 T CA -0.697 60.837 62.100 -0.943 0.000 1.006 26 T CB 1.870 70.506 68.868 -0.386 0.000 1.191 26 T HN 0.577 nan 8.240 nan 0.000 0.508 27 T N -0.576 113.426 114.554 -0.920 0.000 2.864 27 T HA 0.421 4.771 4.350 -0.001 0.000 0.299 27 T C -0.036 174.545 174.700 -0.198 0.000 1.166 27 T CA -0.343 61.477 62.100 -0.467 0.000 1.007 27 T CB 1.551 70.258 68.868 -0.268 0.000 1.219 27 T HN 0.773 nan 8.240 nan 0.000 0.506 28 D N 0.974 121.322 120.400 -0.087 0.000 2.312 28 D HA 0.180 4.819 4.640 -0.001 0.000 0.211 28 D C 0.867 177.173 176.300 0.010 0.000 0.964 28 D CA 0.149 54.131 54.000 -0.031 0.000 0.877 28 D CB -0.299 40.496 40.800 -0.009 0.000 0.924 28 D HN 0.543 nan 8.370 nan 0.000 0.515 29 A N 0.055 122.896 122.820 0.035 0.000 2.264 29 A HA 0.464 4.783 4.320 -0.001 0.000 0.304 29 A C -0.119 177.524 177.584 0.098 0.000 1.100 29 A CA -0.565 51.516 52.037 0.073 0.000 0.839 29 A CB 0.959 20.018 19.000 0.099 0.000 1.121 29 A HN -0.029 nan 8.150 nan 0.000 0.496 30 D N -1.148 119.321 120.400 0.115 0.000 2.497 30 D HA 0.564 5.204 4.640 -0.001 0.000 0.243 30 D C 0.811 177.208 176.300 0.161 0.000 1.039 30 D CA 0.802 54.896 54.000 0.157 0.000 1.052 30 D CB 1.655 42.529 40.800 0.123 0.000 1.344 30 D HN 1.081 nan 8.370 nan 0.000 0.553 31 G N 0.055 108.981 108.800 0.209 0.000 2.566 31 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.280 31 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.280 31 G C 1.040 176.023 174.900 0.139 0.000 1.225 31 G CA 0.595 45.806 45.100 0.186 0.000 0.966 31 G HN 0.673 nan 8.290 nan 0.000 0.560 32 G N 0.598 109.496 108.800 0.165 0.000 2.476 32 G HA2 0.014 3.974 3.960 -0.001 0.000 0.218 32 G HA3 0.014 3.974 3.960 -0.001 0.000 0.218 32 G C 0.175 175.198 174.900 0.205 0.000 1.164 32 G CA 2.317 47.514 45.100 0.160 0.000 0.768 32 G HN 0.697 nan 8.290 nan 0.000 0.560 33 P HA 0.021 nan 4.420 nan 0.000 0.218 33 P C 2.094 179.465 177.300 0.118 0.000 1.149 33 P CA 1.757 64.999 63.100 0.236 0.000 0.817 33 P CB -0.088 31.734 31.700 0.203 0.000 0.785 34 A N -0.509 122.314 122.820 0.005 0.000 1.898 34 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 34 A C 2.088 179.367 177.584 -0.509 0.000 1.181 34 A CA 1.244 53.202 52.037 -0.132 0.000 0.620 34 A CB -1.629 17.285 19.000 -0.144 0.000 0.819 34 A HN 0.149 nan 8.150 nan 0.000 0.442 35 L N 0.103 120.907 121.223 -0.699 0.000 2.042 35 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 35 L C 2.343 179.137 176.870 -0.126 0.000 1.076 35 L CA 1.957 56.450 54.840 -0.578 0.000 0.749 35 L CB -0.601 41.351 42.059 -0.179 0.000 0.893 35 L HN 0.148 nan 8.230 nan 0.000 0.432 36 V N -0.078 119.846 119.914 0.017 0.000 2.343 36 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 36 V C 2.605 178.796 176.094 0.162 0.000 1.051 36 V CA 2.007 64.401 62.300 0.157 0.000 1.036 36 V CB -0.694 31.283 31.823 0.257 0.000 0.654 36 V HN 0.636 nan 8.190 nan 0.000 0.451 37 E N -0.264 120.018 120.200 0.136 0.000 2.058 37 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 37 E C 2.142 178.620 176.600 -0.204 0.000 0.997 37 E CA 1.805 58.219 56.400 0.024 0.000 0.801 37 E CB -0.264 29.486 29.700 0.083 0.000 0.746 37 E HN 0.551 nan 8.360 nan 0.000 0.450 38 F N 1.122 120.858 119.950 -0.356 0.000 2.095 38 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 38 F C 2.131 177.800 175.800 -0.218 0.000 1.104 38 F CA 1.925 59.627 58.000 -0.496 0.000 1.232 38 F CB -0.448 38.317 39.000 -0.391 0.000 0.987 38 F HN 0.119 nan 8.300 nan 0.000 0.475 39 A N 0.142 122.960 122.820 -0.004 0.000 1.898 39 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 39 A C 2.472 180.012 177.584 -0.072 0.000 1.181 39 A CA 1.516 53.505 52.037 -0.079 0.000 0.620 39 A CB -1.791 17.082 19.000 -0.211 0.000 0.819 39 A HN 0.516 nan 8.150 nan 0.000 0.442 40 G N -0.344 108.482 108.800 0.043 0.000 2.446 40 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 40 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 40 G C 1.745 176.672 174.900 0.045 0.000 1.168 40 G CA 0.886 46.099 45.100 0.189 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.551 41 R N 0.498 120.808 120.500 -0.317 0.000 2.148 41 R HA 0.110 4.449 4.340 -0.001 0.000 0.227 41 R C 2.929 178.623 176.300 -1.010 0.000 1.103 41 R CA 0.798 56.491 56.100 -0.679 0.000 0.983 41 R CB -0.288 29.390 30.300 -1.038 0.000 0.874 41 R HN 0.350 nan 8.270 nan 0.000 0.451 42 A N 0.724 123.048 122.820 -0.827 0.000 1.972 42 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 42 A C 2.273 179.644 177.584 -0.356 0.000 1.169 42 A CA 1.295 53.005 52.037 -0.545 0.000 0.635 42 A CB -0.660 18.201 19.000 -0.232 0.000 0.810 42 A HN 0.427 nan 8.150 nan 0.000 0.446 43 C N -2.611 116.507 119.300 -0.303 0.000 2.440 43 C HA -0.045 4.414 4.460 -0.001 0.000 0.278 43 C C 2.038 176.713 174.990 -0.526 0.000 1.295 43 C CA 0.774 59.570 59.018 -0.370 0.000 1.738 43 C CB -1.487 26.013 27.740 -0.401 0.000 1.987 43 C HN 0.727 nan 8.230 nan 0.000 0.492 44 Y N -0.510 119.624 120.300 -0.277 0.000 2.467 44 Y HA 0.146 4.695 4.550 -0.001 0.000 0.250 44 Y C 1.044 176.727 175.900 -0.361 0.000 1.155 44 Y CA -0.087 57.862 58.100 -0.252 0.000 1.249 44 Y CB -0.311 38.028 38.460 -0.202 0.000 1.146 44 Y HN 0.185 nan 8.280 nan 0.000 0.524 45 Q N 0.612 120.139 119.800 -0.455 0.000 2.395 45 Q HA -0.204 4.135 4.340 -0.001 0.000 0.326 45 Q C 0.270 175.819 176.000 -0.752 0.000 1.302 45 Q CA 1.153 56.511 55.803 -0.742 0.000 0.949 45 Q CB -1.992 26.608 28.738 -0.230 0.000 1.204 45 Q HN 0.537 nan 8.270 nan 0.000 0.444 46 S N -2.705 112.535 115.700 -0.768 0.000 3.513 46 S HA 0.246 4.715 4.470 -0.001 0.000 0.209 46 S C 0.740 175.153 174.600 -0.313 0.000 1.446 46 S CA -0.807 57.153 58.200 -0.399 0.000 1.150 46 S CB -0.488 62.562 63.200 -0.251 0.000 1.266 46 S HN 0.447 nan 8.310 nan 0.000 0.502 47 W N 2.080 123.370 121.300 -0.016 0.000 2.436 47 W HA 0.013 4.673 4.660 -0.001 0.000 0.284 47 W C 1.717 178.339 176.519 0.171 0.000 1.225 47 W CA 0.117 57.497 57.345 0.057 0.000 1.271 47 W CB -0.300 29.198 29.460 0.063 0.000 1.114 47 W HN 0.586 nan 8.180 nan 0.000 0.559 48 S N 1.259 117.132 115.700 0.288 0.000 2.606 48 S HA 0.453 4.922 4.470 -0.001 0.000 0.257 48 S C 0.346 175.040 174.600 0.156 0.000 1.327 48 S CA -0.157 58.160 58.200 0.195 0.000 0.984 48 S CB 0.880 64.153 63.200 0.122 0.000 0.941 48 S HN 0.129 nan 8.310 nan 0.000 0.576 49 K N 1.244 121.710 120.400 0.110 0.000 2.559 49 K HA 0.424 4.743 4.320 -0.001 0.000 0.236 49 K C -1.609 175.018 176.600 0.045 0.000 1.185 49 K CA -1.496 54.842 56.287 0.085 0.000 1.157 49 K CB -0.907 31.637 32.500 0.073 0.000 1.782 49 K HN 0.723 nan 8.250 nan 0.000 0.419 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C -0.166 177.129 177.300 -0.009 0.000 1.150 50 P CA 0.797 63.899 63.100 0.005 0.000 0.837 50 P CB 0.179 31.870 31.700 -0.015 0.000 0.786 51 N N -0.047 118.641 118.700 -0.020 0.000 2.439 51 N HA 0.145 4.884 4.740 -0.001 0.000 0.249 51 N C -1.781 173.722 175.510 -0.011 0.000 1.003 51 N CA -2.317 50.711 53.050 -0.036 0.000 0.942 51 N CB 1.173 39.608 38.487 -0.086 0.000 1.115 51 N HN -0.206 nan 8.380 nan 0.000 0.505 52 P HA -0.171 nan 4.420 nan 0.000 0.216 52 P C 1.160 178.463 177.300 0.005 0.000 1.153 52 P CA 2.091 65.193 63.100 0.003 0.000 0.858 52 P CB 0.253 31.952 31.700 -0.002 0.000 0.789 53 K N -0.504 119.889 120.400 -0.012 0.000 2.209 53 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 53 K C 1.647 178.250 176.600 0.005 0.000 1.048 53 K CA 2.014 58.295 56.287 -0.010 0.000 0.940 53 K CB -1.854 30.629 32.500 -0.029 0.000 0.729 53 K HN 0.495 nan 8.250 nan 0.000 0.451 54 T N -4.335 110.224 114.554 0.008 0.000 3.182 54 T HA 0.597 4.946 4.350 -0.001 0.000 0.277 54 T C 1.488 176.285 174.700 0.162 0.000 1.013 54 T CA 0.422 62.565 62.100 0.072 0.000 0.900 54 T CB 0.736 69.588 68.868 -0.026 0.000 1.098 54 T HN 0.293 nan 8.240 nan 0.000 0.543 55 A N 1.676 124.554 122.820 0.097 0.000 2.251 55 A HA 0.407 4.726 4.320 -0.001 0.000 0.209 55 A C 1.357 178.991 177.584 0.084 0.000 1.187 55 A CA 0.315 52.406 52.037 0.091 0.000 0.823 55 A CB -0.508 18.524 19.000 0.054 0.000 0.846 55 A HN 0.675 nan 8.150 nan 0.000 0.486 56 T N -4.372 110.240 114.554 0.097 0.000 2.940 56 T HA 0.257 4.606 4.350 -0.001 0.000 0.288 56 T C 0.894 175.681 174.700 0.145 0.000 1.033 56 T CA -0.316 61.838 62.100 0.089 0.000 1.033 56 T CB 1.186 70.094 68.868 0.066 0.000 1.079 56 T HN 0.189 nan 8.240 nan 0.000 0.496 57 N N 0.638 119.418 118.700 0.134 0.000 2.104 57 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 57 N C 2.034 177.657 175.510 0.187 0.000 1.024 57 N CA 1.494 54.654 53.050 0.183 0.000 0.853 57 N CB -0.416 38.160 38.487 0.149 0.000 1.008 57 N HN 0.791 nan 8.380 nan 0.000 0.424 58 A N 0.403 123.301 122.820 0.130 0.000 1.930 58 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 58 A C 2.323 179.968 177.584 0.101 0.000 1.175 58 A CA 1.785 53.885 52.037 0.106 0.000 0.627 58 A CB -1.168 17.877 19.000 0.076 0.000 0.815 58 A HN 0.479 nan 8.150 nan 0.000 0.443 59 G N -1.884 106.979 108.800 0.105 0.000 2.402 59 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 59 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 59 G C 1.551 176.513 174.900 0.102 0.000 1.162 59 G CA 1.191 46.342 45.100 0.085 0.000 0.777 59 G HN 0.530 nan 8.290 nan 0.000 0.539 60 Y N 1.114 121.447 120.300 0.055 0.000 2.145 60 Y HA -0.019 4.530 4.550 -0.001 0.000 0.286 60 Y C 2.646 178.597 175.900 0.085 0.000 1.145 60 Y CA 1.363 59.502 58.100 0.064 0.000 1.148 60 Y CB -0.130 38.383 38.460 0.088 0.000 0.981 60 Y HN 0.082 nan 8.280 nan 0.000 0.507 61 L N -0.385 120.941 121.223 0.171 0.000 2.141 61 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 61 L C 2.662 179.524 176.870 -0.014 0.000 1.094 61 L CA 1.355 56.250 54.840 0.091 0.000 0.763 61 L CB -0.615 41.527 42.059 0.139 0.000 0.908 61 L HN 0.160 nan 8.230 nan 0.000 0.437 62 R N -0.166 120.333 120.500 -0.001 0.000 2.091 62 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 62 R C 2.393 178.634 176.300 -0.098 0.000 1.136 62 R CA 2.038 58.118 56.100 -0.033 0.000 0.959 62 R CB -0.327 29.971 30.300 -0.003 0.000 0.856 62 R HN 0.385 nan 8.270 nan 0.000 0.437 63 H N 0.458 119.399 119.070 -0.216 0.000 2.290 63 H HA -0.103 4.452 4.556 -0.001 0.000 0.298 63 H C 2.053 177.147 175.328 -0.389 0.000 1.087 63 H CA 2.476 58.338 56.048 -0.310 0.000 1.291 63 H CB -0.344 29.180 29.762 -0.396 0.000 1.369 63 H HN 0.183 nan 8.280 nan 0.000 0.492 64 I N 0.105 120.420 120.570 -0.425 0.000 2.145 64 I HA -0.324 3.845 4.170 -0.001 0.000 0.244 64 I C 1.997 177.824 176.117 -0.483 0.000 1.075 64 I CA 1.214 62.253 61.300 -0.435 0.000 1.332 64 I CB -0.248 37.637 38.000 -0.191 0.000 1.033 64 I HN 0.397 nan 8.210 nan 0.000 0.410 65 I N 0.235 120.608 120.570 -0.329 0.000 2.233 65 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 65 I C 2.174 178.095 176.117 -0.326 0.000 1.093 65 I CA 1.572 62.703 61.300 -0.280 0.000 1.380 65 I CB -1.395 36.564 38.000 -0.068 0.000 1.067 65 I HN 0.242 nan 8.210 nan 0.000 0.413 66 D N 0.904 121.123 120.400 -0.302 0.000 2.149 66 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 66 D C 1.949 178.034 176.300 -0.358 0.000 0.990 66 D CA 1.387 55.223 54.000 -0.273 0.000 0.839 66 D CB -0.071 40.584 40.800 -0.242 0.000 0.948 66 D HN 0.368 nan 8.370 nan 0.000 0.460 67 V N -3.411 116.152 119.914 -0.585 0.000 3.514 67 V HA 0.494 4.613 4.120 -0.001 0.000 0.301 67 V C 1.263 177.059 176.094 -0.496 0.000 1.346 67 V CA 0.406 62.356 62.300 -0.582 0.000 1.156 67 V CB -0.120 31.205 31.823 -0.829 0.000 1.029 67 V HN 0.199 nan 8.190 nan 0.000 0.428 68 G N 1.214 109.656 108.800 -0.597 0.000 2.176 68 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 68 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 68 G C -0.086 174.481 174.900 -0.554 0.000 1.024 68 G CA 0.545 45.191 45.100 -0.756 0.000 0.755 68 G HN 0.771 nan 8.290 nan 0.000 0.507 69 H N -0.299 118.373 119.070 -0.662 0.000 2.768 69 H HA 0.428 4.984 4.556 -0.001 0.000 0.219 69 H C 1.318 176.488 175.328 -0.264 0.000 1.898 69 H CA -1.404 54.446 56.048 -0.331 0.000 1.313 69 H CB -0.778 28.872 29.762 -0.187 0.000 1.701 69 H HN 0.445 nan 8.280 nan 0.000 0.534 70 F N 0.053 120.063 119.950 0.099 0.000 2.407 70 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 70 F C 2.507 178.336 175.800 0.048 0.000 1.097 70 F CA 0.679 58.718 58.000 0.065 0.000 1.422 70 F CB 0.105 39.131 39.000 0.044 0.000 1.067 70 F HN 0.367 nan 8.300 nan 0.000 0.539 71 S N 0.440 116.236 115.700 0.160 0.000 2.399 71 S HA -0.182 4.287 4.470 -0.001 0.000 0.231 71 S C 2.109 176.748 174.600 0.065 0.000 1.022 71 S CA 1.275 59.514 58.200 0.066 0.000 0.983 71 S CB -1.335 61.873 63.200 0.013 0.000 0.803 71 S HN 0.326 nan 8.310 nan 0.000 0.480 72 V N 0.244 120.244 119.914 0.144 0.000 2.626 72 V HA 0.064 4.184 4.120 -0.001 0.000 0.252 72 V C 2.199 178.456 176.094 0.270 0.000 1.067 72 V CA 1.350 63.799 62.300 0.249 0.000 1.081 72 V CB -1.197 30.775 31.823 0.248 0.000 0.686 72 V HN 0.542 nan 8.190 nan 0.000 0.468 73 L N 0.111 121.469 121.223 0.224 0.000 2.362 73 L HA -0.041 4.299 4.340 -0.001 0.000 0.219 73 L C 2.644 179.604 176.870 0.151 0.000 1.134 73 L CA 1.409 56.407 54.840 0.264 0.000 0.807 73 L CB -0.742 41.514 42.059 0.329 0.000 0.927 73 L HN 0.407 nan 8.230 nan 0.000 0.447 74 E N -0.762 119.447 120.200 0.015 0.000 2.347 74 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 74 E C 1.795 178.296 176.600 -0.164 0.000 1.008 74 E CA 0.431 56.771 56.400 -0.100 0.000 0.852 74 E CB 0.021 29.597 29.700 -0.207 0.000 0.783 74 E HN 0.599 nan 8.360 nan 0.000 0.505 75 H N -0.011 119.063 119.070 0.005 0.000 2.495 75 H HA 0.134 4.689 4.556 -0.001 0.000 0.287 75 H C 0.686 175.968 175.328 -0.077 0.000 1.033 75 H CA 0.781 56.825 56.048 -0.007 0.000 1.307 75 H CB 0.181 29.965 29.762 0.036 0.000 1.401 75 H HN 0.045 nan 8.280 nan 0.000 0.555 76 A N 0.730 123.470 122.820 -0.134 0.000 2.324 76 A HA 0.540 4.859 4.320 -0.001 0.000 0.330 76 A C -0.083 177.261 177.584 -0.399 0.000 1.165 76 A CA -0.357 51.463 52.037 -0.361 0.000 0.813 76 A CB 1.385 19.950 19.000 -0.724 0.000 1.197 76 A HN 0.138 nan 8.150 nan 0.000 0.484 77 S N -0.502 115.097 115.700 -0.169 0.000 2.632 77 S HA 0.764 5.233 4.470 -0.001 0.000 0.289 77 S C -0.986 173.685 174.600 0.118 0.000 1.115 77 S CA -0.463 57.767 58.200 0.051 0.000 0.889 77 S CB 1.877 65.121 63.200 0.073 0.000 1.116 77 S HN 0.753 nan 8.310 nan 0.000 0.486 78 V N 1.616 121.673 119.914 0.239 0.000 2.841 78 V HA 0.618 4.737 4.120 -0.001 0.000 0.310 78 V C -0.751 175.348 176.094 0.008 0.000 1.090 78 V CA -0.629 61.684 62.300 0.022 0.000 0.930 78 V CB 2.302 34.013 31.823 -0.188 0.000 1.014 78 V HN 0.859 nan 8.190 nan 0.000 0.425 79 S N 3.443 119.018 115.700 -0.208 0.000 2.503 79 S HA 0.839 5.308 4.470 -0.001 0.000 0.301 79 S C -1.065 173.303 174.600 -0.385 0.000 1.087 79 S CA -0.379 57.738 58.200 -0.139 0.000 1.042 79 S CB 1.308 64.481 63.200 -0.044 0.000 1.043 79 S HN 0.450 nan 8.310 nan 0.000 0.489 80 F N 1.458 121.450 119.950 0.070 0.000 2.546 80 F HA 0.461 4.987 4.527 -0.001 0.000 0.320 80 F C -0.561 175.319 175.800 0.134 0.000 1.076 80 F CA -0.982 57.046 58.000 0.045 0.000 0.928 80 F CB 1.149 40.133 39.000 -0.026 0.000 1.189 80 F HN 0.536 nan 8.300 nan 0.000 0.465 81 Y N 3.777 124.193 120.300 0.192 0.000 2.335 81 Y HA 0.682 5.231 4.550 -0.001 0.000 0.339 81 Y C -1.012 174.951 175.900 0.105 0.000 0.987 81 Y CA -1.540 56.630 58.100 0.117 0.000 1.140 81 Y CB 0.590 39.092 38.460 0.070 0.000 1.173 81 Y HN 0.419 nan 8.280 nan 0.000 0.486 82 I N 6.539 126.951 120.570 -0.262 0.000 2.406 82 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 82 I C -0.104 175.746 176.117 -0.447 0.000 0.999 82 I CA -0.505 60.629 61.300 -0.277 0.000 1.124 82 I CB 1.939 39.873 38.000 -0.109 0.000 1.289 82 I HN 0.690 nan 8.210 nan 0.000 0.441 83 T N 0.876 115.207 114.554 -0.371 0.000 2.910 83 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 83 T C 0.721 175.335 174.700 -0.145 0.000 1.050 83 T CA -0.214 61.717 62.100 -0.281 0.000 1.011 83 T CB 1.723 70.421 68.868 -0.283 0.000 1.195 83 T HN 1.041 nan 8.240 nan 0.000 0.540 84 G N 0.327 109.069 108.800 -0.097 0.000 2.221 84 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.265 84 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.265 84 G C -0.144 174.726 174.900 -0.051 0.000 1.041 84 G CA 0.384 45.447 45.100 -0.062 0.000 0.807 84 G HN 1.120 nan 8.290 nan 0.000 0.502 85 I N 0.883 121.423 120.570 -0.050 0.000 2.530 85 I HA 0.651 4.820 4.170 -0.001 0.000 0.297 85 I C 0.868 176.975 176.117 -0.017 0.000 1.011 85 I CA -0.418 60.866 61.300 -0.027 0.000 1.107 85 I CB 1.677 39.662 38.000 -0.025 0.000 1.285 85 I HN 0.344 nan 8.210 nan 0.000 0.436 86 S N 6.642 122.340 115.700 -0.003 0.000 2.645 86 S HA 0.355 4.825 4.470 -0.001 0.000 0.266 86 S C 1.085 175.692 174.600 0.010 0.000 1.258 86 S CA -0.550 57.650 58.200 0.000 0.000 0.990 86 S CB 1.507 64.709 63.200 0.004 0.000 0.967 86 S HN 0.752 nan 8.310 nan 0.000 0.556 87 R N 0.654 121.160 120.500 0.011 0.000 2.120 87 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 87 R C 2.534 178.871 176.300 0.061 0.000 1.123 87 R CA 1.577 57.692 56.100 0.026 0.000 0.975 87 R CB -0.841 29.472 30.300 0.021 0.000 0.866 87 R HN 0.920 nan 8.270 nan 0.000 0.446 88 S N -0.521 115.209 115.700 0.051 0.000 2.406 88 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 88 S C 2.328 176.972 174.600 0.074 0.000 1.020 88 S CA 0.889 59.126 58.200 0.060 0.000 0.965 88 S CB -0.632 62.581 63.200 0.021 0.000 0.798 88 S HN 0.416 nan 8.310 nan 0.000 0.488 89 C N 3.055 122.391 119.300 0.059 0.000 2.453 89 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 89 C C 3.263 178.306 174.990 0.088 0.000 1.262 89 C CA 1.690 60.752 59.018 0.073 0.000 1.718 89 C CB -1.643 26.131 27.740 0.057 0.000 2.031 89 C HN 0.810 nan 8.230 nan 0.000 0.480 90 T N -2.338 112.250 114.554 0.057 0.000 2.833 90 T HA -0.232 4.117 4.350 -0.001 0.000 0.269 90 T C 1.863 176.572 174.700 0.015 0.000 1.054 90 T CA 1.873 63.982 62.100 0.014 0.000 1.135 90 T CB -0.898 67.950 68.868 -0.033 0.000 0.869 90 T HN 0.701 nan 8.240 nan 0.000 0.466 91 H N 1.843 120.897 119.070 -0.026 0.000 2.456 91 H HA 0.038 4.594 4.556 -0.001 0.000 0.296 91 H C 2.014 177.332 175.328 -0.016 0.000 1.079 91 H CA 1.670 57.700 56.048 -0.030 0.000 1.322 91 H CB -0.014 29.736 29.762 -0.019 0.000 1.388 91 H HN 0.674 nan 8.280 nan 0.000 0.538 92 E N -0.314 119.996 120.200 0.184 0.000 2.051 92 E HA -0.099 4.250 4.350 -0.001 0.000 0.189 92 E C 2.302 179.009 176.600 0.179 0.000 0.979 92 E CA 0.513 57.002 56.400 0.149 0.000 0.803 92 E CB -0.076 29.703 29.700 0.133 0.000 0.761 92 E HN 0.170 nan 8.360 nan 0.000 0.451 93 L N 2.117 123.468 121.223 0.213 0.000 2.013 93 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 93 L C 2.223 179.232 176.870 0.232 0.000 1.073 93 L CA 1.717 56.749 54.840 0.320 0.000 0.753 93 L CB -0.491 41.684 42.059 0.193 0.000 0.890 93 L HN 0.241 nan 8.230 nan 0.000 0.432 94 I N -3.978 116.540 120.570 -0.086 0.000 3.444 94 I HA -0.035 4.134 4.170 -0.001 0.000 0.287 94 I C 1.905 177.995 176.117 -0.045 0.000 1.302 94 I CA 0.388 61.492 61.300 -0.327 0.000 1.368 94 I CB -0.556 37.069 38.000 -0.625 0.000 1.048 94 I HN 0.090 nan 8.210 nan 0.000 0.487 95 R N 0.946 121.440 120.500 -0.012 0.000 2.193 95 R HA -0.002 4.337 4.340 -0.001 0.000 0.229 95 R C 0.292 176.513 176.300 -0.131 0.000 1.110 95 R CA 0.580 56.638 56.100 -0.071 0.000 0.988 95 R CB -0.892 29.346 30.300 -0.104 0.000 0.871 95 R HN 0.551 nan 8.270 nan 0.000 0.458 96 H N 1.007 120.171 119.070 0.156 0.000 2.944 96 H HA 0.132 4.688 4.556 -0.001 0.000 0.278 96 H C 0.881 176.241 175.328 0.053 0.000 1.083 96 H CA 0.160 56.257 56.048 0.082 0.000 1.479 96 H CB 0.672 30.447 29.762 0.021 0.000 1.486 96 H HN -0.045 nan 8.280 nan 0.000 0.493 97 R N 1.308 121.799 120.500 -0.014 0.000 2.300 97 R HA 0.021 4.360 4.340 -0.001 0.000 0.199 97 R C 0.423 176.547 176.300 -0.294 0.000 0.920 97 R CA 0.206 56.235 56.100 -0.119 0.000 1.046 97 R CB 0.463 30.636 30.300 -0.212 0.000 0.984 97 R HN 0.556 nan 8.270 nan 0.000 0.493 98 H N -0.564 118.432 119.070 -0.124 0.000 2.524 98 H HA 0.163 4.719 4.556 -0.001 0.000 0.299 98 H C -0.550 174.636 175.328 -0.236 0.000 1.074 98 H CA 0.037 55.979 56.048 -0.178 0.000 1.115 98 H CB 0.092 29.736 29.762 -0.197 0.000 1.522 98 H HN -0.050 nan 8.280 nan 0.000 0.543 99 F N 0.092 119.926 119.950 -0.192 0.000 2.557 99 F HA 0.423 4.949 4.527 -0.001 0.000 0.336 99 F C 0.763 176.205 175.800 -0.596 0.000 1.058 99 F CA -1.194 56.513 58.000 -0.489 0.000 0.988 99 F CB 1.557 40.095 39.000 -0.771 0.000 1.275 99 F HN -0.291 nan 8.300 nan 0.000 0.488 100 S N 0.186 115.639 115.700 -0.412 0.000 2.503 100 S HA 0.728 5.197 4.470 -0.001 0.000 0.301 100 S C -1.650 172.622 174.600 -0.547 0.000 1.087 100 S CA -0.550 57.418 58.200 -0.386 0.000 1.042 100 S CB 1.244 64.365 63.200 -0.131 0.000 1.043 100 S HN 0.380 nan 8.310 nan 0.000 0.489 101 Y N 0.119 120.443 120.300 0.041 0.000 2.512 101 Y HA 0.603 5.152 4.550 -0.001 0.000 0.348 101 Y C 0.087 176.008 175.900 0.036 0.000 0.990 101 Y CA -0.863 57.257 58.100 0.032 0.000 1.033 101 Y CB 2.182 40.663 38.460 0.034 0.000 1.259 101 Y HN 0.507 nan 8.280 nan 0.000 0.461 102 S N 2.134 117.961 115.700 0.211 0.000 2.736 102 S HA 0.352 4.822 4.470 -0.001 0.000 0.285 102 S C -1.333 173.357 174.600 0.150 0.000 1.163 102 S CA -0.823 57.463 58.200 0.143 0.000 1.025 102 S CB 1.514 64.769 63.200 0.091 0.000 1.030 102 S HN 0.632 nan 8.310 nan 0.000 0.486 103 Q N 2.425 122.298 119.800 0.121 0.000 2.365 103 Q HA 0.569 4.908 4.340 -0.001 0.000 0.269 103 Q C -1.018 175.040 176.000 0.096 0.000 1.061 103 Q CA -1.049 54.816 55.803 0.103 0.000 0.816 103 Q CB 1.224 29.995 28.738 0.056 0.000 1.325 103 Q HN 0.573 nan 8.270 nan 0.000 0.446 104 L N 2.677 123.959 121.223 0.100 0.000 2.640 104 L HA 0.051 4.390 4.340 -0.001 0.000 0.280 104 L C -0.592 176.333 176.870 0.092 0.000 1.229 104 L CA 1.210 56.108 54.840 0.095 0.000 0.919 104 L CB 0.721 42.829 42.059 0.082 0.000 1.168 104 L HN 0.584 nan 8.230 nan 0.000 0.496 105 S N 4.120 119.899 115.700 0.133 0.000 2.429 105 S HA 0.298 4.767 4.470 -0.001 0.000 0.302 105 S C 0.713 175.383 174.600 0.117 0.000 1.115 105 S CA -0.528 57.768 58.200 0.160 0.000 1.095 105 S CB 0.892 64.301 63.200 0.347 0.000 0.987 105 S HN 0.818 nan 8.310 nan 0.000 0.474 106 Q N 3.339 123.171 119.800 0.053 0.000 2.369 106 Q HA 0.028 4.367 4.340 -0.001 0.000 0.206 106 Q C 1.768 177.772 176.000 0.006 0.000 0.963 106 Q CA 0.780 56.605 55.803 0.035 0.000 0.894 106 Q CB 0.073 28.824 28.738 0.021 0.000 0.965 106 Q HN 0.684 nan 8.270 nan 0.000 0.475 107 R N -0.713 119.732 120.500 -0.092 0.000 2.148 107 R HA -0.099 4.241 4.340 -0.001 0.000 0.223 107 R C 0.965 177.045 176.300 -0.366 0.000 1.088 107 R CA 1.145 57.073 56.100 -0.286 0.000 0.985 107 R CB 0.146 30.135 30.300 -0.518 0.000 0.880 107 R HN 0.311 nan 8.270 nan 0.000 0.451 108 Y N -0.806 119.516 120.300 0.037 0.000 2.539 108 Y HA 0.166 4.716 4.550 -0.001 0.000 0.284 108 Y C 0.817 176.743 175.900 0.044 0.000 1.134 108 Y CA -0.249 57.870 58.100 0.033 0.000 1.251 108 Y CB 0.435 38.909 38.460 0.023 0.000 1.260 108 Y HN -0.304 nan 8.280 nan 0.000 0.528 109 V N 3.705 123.736 119.914 0.195 0.000 2.432 109 V HA 0.258 4.377 4.120 -0.001 0.000 0.275 109 V C -2.297 173.864 176.094 0.112 0.000 1.043 109 V CA -2.153 60.227 62.300 0.133 0.000 0.925 109 V CB 0.850 32.738 31.823 0.107 0.000 0.985 109 V HN -0.038 nan 8.190 nan 0.000 0.466 110 P HA 0.213 nan 4.420 nan 0.000 0.271 110 P C 0.093 177.434 177.300 0.068 0.000 1.216 110 P CA -0.089 63.096 63.100 0.142 0.000 0.776 110 P CB 0.649 32.424 31.700 0.126 0.000 0.881 111 E N 1.694 121.893 120.200 -0.002 0.000 2.624 111 E HA 0.035 4.384 4.350 -0.001 0.000 0.210 111 E C 1.632 178.054 176.600 -0.297 0.000 0.997 111 E CA -0.143 56.106 56.400 -0.252 0.000 0.999 111 E CB 0.147 29.558 29.700 -0.482 0.000 1.040 111 E HN 0.376 nan 8.360 nan 0.000 0.469 112 K N 1.065 121.455 120.400 -0.017 0.000 2.209 112 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 112 K C 1.187 177.788 176.600 0.002 0.000 1.048 112 K CA 1.390 57.722 56.287 0.075 0.000 0.940 112 K CB -0.307 32.300 32.500 0.178 0.000 0.729 112 K HN -0.025 nan 8.250 nan 0.000 0.451 113 D N 0.325 120.717 120.400 -0.014 0.000 2.559 113 D HA 0.073 4.713 4.640 -0.001 0.000 0.234 113 D C -0.262 176.017 176.300 -0.034 0.000 1.226 113 D CA 0.201 54.193 54.000 -0.013 0.000 0.830 113 D CB 0.191 40.995 40.800 0.007 0.000 1.028 113 D HN 0.507 nan 8.370 nan 0.000 0.492 114 S N 0.354 116.010 115.700 -0.073 0.000 2.568 114 S HA 0.226 4.696 4.470 -0.001 0.000 0.282 114 S C 0.669 175.237 174.600 -0.053 0.000 1.338 114 S CA -0.478 57.678 58.200 -0.073 0.000 1.045 114 S CB 1.658 64.785 63.200 -0.122 0.000 0.873 114 S HN 0.071 nan 8.310 nan 0.000 0.516 115 R N 0.428 120.905 120.500 -0.039 0.000 2.543 115 R HA 0.607 4.946 4.340 -0.001 0.000 0.268 115 R C -0.102 176.177 176.300 -0.036 0.000 1.067 115 R CA -0.824 55.257 56.100 -0.031 0.000 1.142 115 R CB 0.770 31.056 30.300 -0.022 0.000 1.110 115 R HN 0.686 nan 8.270 nan 0.000 0.549 116 V N -1.683 118.214 119.914 -0.030 0.000 2.815 116 V HA 0.583 4.702 4.120 -0.001 0.000 0.314 116 V C -0.225 175.855 176.094 -0.023 0.000 1.064 116 V CA -0.976 61.307 62.300 -0.029 0.000 0.952 116 V CB 1.997 33.802 31.823 -0.030 0.000 1.020 116 V HN 0.361 nan 8.190 nan 0.000 0.439 117 V N 3.347 123.249 119.914 -0.020 0.000 2.398 117 V HA 0.390 4.509 4.120 -0.001 0.000 0.286 117 V C 0.126 176.212 176.094 -0.013 0.000 1.026 117 V CA -0.535 61.755 62.300 -0.017 0.000 0.868 117 V CB 1.564 33.377 31.823 -0.016 0.000 0.982 117 V HN 0.775 nan 8.190 nan 0.000 0.443 118 V N 7.860 127.767 119.914 -0.011 0.000 2.455 118 V HA 0.222 4.341 4.120 -0.001 0.000 0.273 118 V C -2.034 174.056 176.094 -0.007 0.000 1.045 118 V CA -1.649 60.646 62.300 -0.008 0.000 0.976 118 V CB 1.017 32.837 31.823 -0.005 0.000 0.993 118 V HN 0.768 nan 8.190 nan 0.000 0.475 119 P HA 0.089 nan 4.420 nan 0.000 0.262 119 P C -2.029 175.268 177.300 -0.004 0.000 1.182 119 P CA -0.914 62.184 63.100 -0.004 0.000 0.761 119 P CB 0.072 31.770 31.700 -0.003 0.000 0.795 120 P HA -0.213 nan 4.420 nan 0.000 0.217 120 P C 1.539 178.837 177.300 -0.005 0.000 1.151 120 P CA 2.046 65.142 63.100 -0.006 0.000 0.849 120 P CB -0.330 31.365 31.700 -0.008 0.000 0.787 121 G N -1.745 107.053 108.800 -0.003 0.000 2.498 121 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 121 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 121 G C 1.310 176.209 174.900 -0.000 0.000 1.119 121 G CA 0.519 45.618 45.100 -0.002 0.000 0.766 121 G HN 0.269 nan 8.290 nan 0.000 0.552 122 M N -0.540 119.060 119.600 0.000 0.000 2.337 122 M HA 0.214 4.693 4.480 -0.001 0.000 0.256 122 M C 1.966 178.268 176.300 0.004 0.000 1.075 122 M CA -0.012 55.289 55.300 0.003 0.000 1.024 122 M CB 0.532 33.134 32.600 0.003 0.000 1.429 122 M HN 0.189 nan 8.290 nan 0.000 0.497 123 E N 1.358 121.559 120.200 0.001 0.000 2.118 123 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 123 E C 0.877 177.479 176.600 0.002 0.000 0.992 123 E CA 1.561 57.962 56.400 0.000 0.000 0.804 123 E CB -0.055 29.643 29.700 -0.004 0.000 0.741 123 E HN 0.600 nan 8.360 nan 0.000 0.458 124 D N 0.063 120.464 120.400 0.001 0.000 2.336 124 D HA -0.064 4.575 4.640 -0.001 0.000 0.229 124 D C -0.009 176.293 176.300 0.004 0.000 1.061 124 D CA 0.297 54.298 54.000 0.002 0.000 0.875 124 D CB 0.019 40.819 40.800 -0.000 0.000 0.904 124 D HN -0.116 nan 8.370 nan 0.000 0.525 125 D N 0.145 120.549 120.400 0.008 0.000 2.462 125 D HA 0.399 5.038 4.640 -0.001 0.000 0.245 125 D C 0.916 177.228 176.300 0.020 0.000 1.122 125 D CA -0.546 53.461 54.000 0.011 0.000 0.864 125 D CB 1.714 42.521 40.800 0.011 0.000 1.098 125 D HN -0.027 nan 8.370 nan 0.000 0.541 126 A N 3.756 126.587 122.820 0.018 0.000 1.908 126 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 126 A C 1.766 179.380 177.584 0.049 0.000 1.181 126 A CA 1.953 54.006 52.037 0.027 0.000 0.627 126 A CB -0.273 18.731 19.000 0.007 0.000 0.818 126 A HN 0.634 nan 8.150 nan 0.000 0.445 127 D N -0.126 120.295 120.400 0.036 0.000 2.087 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.192 127 D C 1.857 178.206 176.300 0.083 0.000 0.993 127 D CA 1.643 55.675 54.000 0.053 0.000 0.828 127 D CB -0.274 40.543 40.800 0.028 0.000 0.968 127 D HN 0.411 nan 8.370 nan 0.000 0.448 128 L N -0.305 120.948 121.223 0.050 0.000 2.017 128 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 128 L C 2.828 179.721 176.870 0.038 0.000 1.073 128 L CA 1.140 56.003 54.840 0.038 0.000 0.745 128 L CB -0.405 41.667 42.059 0.021 0.000 0.894 128 L HN 0.026 nan 8.230 nan 0.000 0.432 129 R N -1.072 119.455 120.500 0.044 0.000 2.096 129 R HA -0.217 4.122 4.340 -0.001 0.000 0.235 129 R C 2.289 178.620 176.300 0.051 0.000 1.127 129 R CA 1.514 57.636 56.100 0.037 0.000 0.968 129 R CB -0.537 29.786 30.300 0.038 0.000 0.861 129 R HN 0.389 nan 8.270 nan 0.000 0.440 130 H N 0.770 119.839 119.070 -0.002 0.000 2.357 130 H HA -0.008 4.547 4.556 -0.001 0.000 0.301 130 H C 1.842 177.170 175.328 -0.001 0.000 1.082 130 H CA 1.676 57.724 56.048 -0.001 0.000 1.342 130 H CB -0.058 29.703 29.762 -0.001 0.000 1.389 130 H HN 0.069 nan 8.280 nan 0.000 0.511 131 I N -0.327 120.230 120.570 -0.022 0.000 2.208 131 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 131 I C 2.344 178.404 176.117 -0.094 0.000 1.097 131 I CA 1.182 62.443 61.300 -0.066 0.000 1.363 131 I CB -0.245 37.760 38.000 0.008 0.000 1.051 131 I HN 0.299 nan 8.210 nan 0.000 0.413 132 L N 0.596 121.783 121.223 -0.060 0.000 1.994 132 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 132 L C 2.785 179.609 176.870 -0.077 0.000 1.071 132 L CA 2.556 57.365 54.840 -0.053 0.000 0.745 132 L CB -0.799 41.243 42.059 -0.029 0.000 0.892 132 L HN 0.434 nan 8.230 nan 0.000 0.431 133 T N -3.923 110.573 114.554 -0.096 0.000 2.821 133 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 133 T C 1.764 176.385 174.700 -0.132 0.000 1.046 133 T CA 1.108 63.151 62.100 -0.094 0.000 1.139 133 T CB -0.510 68.320 68.868 -0.065 0.000 0.871 133 T HN 0.363 nan 8.240 nan 0.000 0.454 134 E N 1.711 121.770 120.200 -0.236 0.000 2.106 134 E HA 0.010 4.360 4.350 -0.001 0.000 0.192 134 E C 2.638 179.171 176.600 -0.111 0.000 0.984 134 E CA 1.266 57.541 56.400 -0.207 0.000 0.806 134 E CB -0.611 28.895 29.700 -0.323 0.000 0.750 134 E HN 0.708 nan 8.360 nan 0.000 0.458 135 A N 1.518 124.280 122.820 -0.096 0.000 1.930 135 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 135 A C 2.424 179.983 177.584 -0.042 0.000 1.175 135 A CA 1.852 53.857 52.037 -0.054 0.000 0.627 135 A CB -0.487 18.487 19.000 -0.043 0.000 0.815 135 A HN 0.263 nan 8.150 nan 0.000 0.443 136 A N 0.208 122.998 122.820 -0.048 0.000 1.877 136 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 136 A C 1.786 179.351 177.584 -0.032 0.000 1.186 136 A CA 1.885 53.898 52.037 -0.039 0.000 0.620 136 A CB -0.618 18.357 19.000 -0.043 0.000 0.822 136 A HN 0.455 nan 8.150 nan 0.000 0.443 137 D N 0.157 120.535 120.400 -0.036 0.000 2.123 137 D HA -0.089 4.550 4.640 -0.001 0.000 0.196 137 D C 2.247 178.542 176.300 -0.008 0.000 0.992 137 D CA 1.580 55.567 54.000 -0.022 0.000 0.833 137 D CB -0.512 40.271 40.800 -0.027 0.000 0.954 137 D HN 0.425 nan 8.370 nan 0.000 0.455 138 A N 1.117 123.929 122.820 -0.013 0.000 1.908 138 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 138 A C 2.336 179.929 177.584 0.015 0.000 1.181 138 A CA 2.470 54.507 52.037 -0.000 0.000 0.627 138 A CB -0.754 18.241 19.000 -0.007 0.000 0.818 138 A HN 0.252 nan 8.150 nan 0.000 0.445 139 A N -0.460 122.367 122.820 0.011 0.000 1.898 139 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 139 A C 2.248 179.869 177.584 0.061 0.000 1.181 139 A CA 1.402 53.457 52.037 0.030 0.000 0.620 139 A CB -0.471 18.536 19.000 0.012 0.000 0.819 139 A HN 0.529 nan 8.150 nan 0.000 0.442 140 R N -0.534 119.986 120.500 0.033 0.000 2.096 140 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 140 R C 2.470 178.844 176.300 0.124 0.000 1.127 140 R CA 1.203 57.337 56.100 0.057 0.000 0.968 140 R CB -0.494 29.806 30.300 -0.000 0.000 0.861 140 R HN 0.527 nan 8.270 nan 0.000 0.440 141 A N 0.457 123.322 122.820 0.075 0.000 1.902 141 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 141 A C 2.190 179.818 177.584 0.074 0.000 1.181 141 A CA 1.962 54.039 52.037 0.067 0.000 0.623 141 A CB -0.747 18.276 19.000 0.037 0.000 0.818 141 A HN 0.270 nan 8.150 nan 0.000 0.443 142 T N -1.598 113.001 114.554 0.076 0.000 2.777 142 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 142 T C 1.760 176.511 174.700 0.085 0.000 1.040 142 T CA 1.527 63.664 62.100 0.063 0.000 1.141 142 T CB -0.461 68.439 68.868 0.053 0.000 0.868 142 T HN 0.590 nan 8.240 nan 0.000 0.444 143 Y N 2.200 122.501 120.300 0.003 0.000 2.114 143 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 143 Y C 2.611 178.516 175.900 0.009 0.000 1.165 143 Y CA 1.734 59.838 58.100 0.007 0.000 1.148 143 Y CB -0.520 37.944 38.460 0.007 0.000 0.972 143 Y HN 0.102 nan 8.280 nan 0.000 0.504 144 S N -0.030 115.728 115.700 0.097 0.000 2.368 144 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 144 S C 1.901 176.464 174.600 -0.061 0.000 1.029 144 S CA 1.206 59.401 58.200 -0.008 0.000 0.988 144 S CB -0.421 62.840 63.200 0.102 0.000 0.838 144 S HN 0.661 nan 8.310 nan 0.000 0.462 145 E N 1.266 121.451 120.200 -0.025 0.000 2.049 145 E HA -0.199 4.151 4.350 -0.001 0.000 0.198 145 E C 1.951 178.510 176.600 -0.067 0.000 1.007 145 E CA 1.274 57.654 56.400 -0.034 0.000 0.809 145 E CB -0.261 29.431 29.700 -0.014 0.000 0.749 145 E HN 0.422 nan 8.360 nan 0.000 0.450 146 L N 0.380 121.551 121.223 -0.086 0.000 2.042 146 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 146 L C 2.731 179.515 176.870 -0.143 0.000 1.076 146 L CA 0.566 55.343 54.840 -0.105 0.000 0.749 146 L CB -0.440 41.561 42.059 -0.096 0.000 0.893 146 L HN 0.283 nan 8.230 nan 0.000 0.432 147 L N 0.107 121.188 121.223 -0.237 0.000 2.042 147 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 147 L C 2.628 179.433 176.870 -0.110 0.000 1.076 147 L CA 2.072 56.773 54.840 -0.231 0.000 0.749 147 L CB -0.725 41.106 42.059 -0.379 0.000 0.893 147 L HN 0.175 nan 8.230 nan 0.000 0.432 148 A N -0.791 121.976 122.820 -0.089 0.000 1.873 148 A HA -0.207 4.112 4.320 -0.001 0.000 0.215 148 A C 2.284 179.837 177.584 -0.052 0.000 1.186 148 A CA 1.837 53.844 52.037 -0.051 0.000 0.616 148 A CB -0.462 18.515 19.000 -0.038 0.000 0.823 148 A HN 0.493 nan 8.150 nan 0.000 0.442 149 K N -0.499 119.860 120.400 -0.068 0.000 2.217 149 K HA 0.073 4.393 4.320 -0.001 0.000 0.202 149 K C 1.737 178.263 176.600 -0.123 0.000 1.051 149 K CA 0.899 57.136 56.287 -0.083 0.000 0.952 149 K CB -0.258 32.193 32.500 -0.082 0.000 0.736 149 K HN 0.437 nan 8.250 nan 0.000 0.453 150 L N 0.892 122.049 121.223 -0.110 0.000 2.095 150 L HA -0.119 4.221 4.340 -0.001 0.000 0.204 150 L C 2.142 179.012 176.870 0.001 0.000 1.080 150 L CA 1.157 55.917 54.840 -0.134 0.000 0.759 150 L CB -0.219 41.847 42.059 0.012 0.000 0.914 150 L HN 0.153 nan 8.230 nan 0.000 0.439 151 E N 0.206 120.442 120.200 0.060 0.000 2.085 151 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 151 E C 2.261 178.892 176.600 0.051 0.000 0.994 151 E CA 1.268 57.728 56.400 0.101 0.000 0.801 151 E CB -0.162 29.567 29.700 0.049 0.000 0.743 151 E HN 0.506 nan 8.360 nan 0.000 0.453 152 A N 1.468 124.277 122.820 -0.017 0.000 1.929 152 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 152 A C 2.041 179.576 177.584 -0.083 0.000 1.176 152 A CA 1.473 53.488 52.037 -0.037 0.000 0.628 152 A CB -0.318 18.655 19.000 -0.046 0.000 0.816 152 A HN 0.087 nan 8.150 nan 0.000 0.444 153 K N -1.629 118.658 120.400 -0.189 0.000 2.097 153 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 153 K C -0.124 176.275 176.600 -0.335 0.000 1.049 153 K CA 0.717 56.808 56.287 -0.326 0.000 0.933 153 K CB -0.209 31.970 32.500 -0.535 0.000 0.717 153 K HN 0.320 nan 8.250 nan 0.000 0.442 160 A N 0.104 122.929 122.820 0.009 0.000 1.972 160 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 160 A C 1.790 179.380 177.584 0.011 0.000 1.169 160 A CA 1.677 53.723 52.037 0.014 0.000 0.635 160 A CB -0.743 18.267 19.000 0.016 0.000 0.810 160 A HN 0.655 nan 8.150 nan 0.000 0.446 161 I N -1.269 119.306 120.570 0.010 0.000 2.333 161 I HA -0.063 4.106 4.170 -0.001 0.000 0.246 161 I C 1.843 177.962 176.117 0.003 0.000 1.106 161 I CA 0.967 62.278 61.300 0.018 0.000 1.411 161 I CB -0.122 37.895 38.000 0.029 0.000 1.082 161 I HN 0.173 nan 8.210 nan 0.000 0.420 162 L N 0.211 121.421 121.223 -0.022 0.000 2.179 162 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 162 L C 2.518 179.312 176.870 -0.126 0.000 1.096 162 L CA 1.305 56.105 54.840 -0.067 0.000 0.779 162 L CB -1.296 40.721 42.059 -0.071 0.000 0.922 162 L HN 0.227 nan 8.230 nan 0.000 0.443 163 R N -0.152 120.294 120.500 -0.090 0.000 2.112 163 R HA -0.218 4.121 4.340 -0.001 0.000 0.242 163 R C 2.419 178.696 176.300 -0.039 0.000 1.137 163 R CA 1.868 57.925 56.100 -0.071 0.000 0.944 163 R CB -0.091 30.222 30.300 0.021 0.000 0.857 163 R HN 0.261 nan 8.270 nan 0.000 0.435 164 R N 0.120 120.612 120.500 -0.012 0.000 2.066 164 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 164 R C 2.502 178.787 176.300 -0.025 0.000 1.131 164 R CA 1.510 57.613 56.100 0.004 0.000 0.955 164 R CB -0.327 29.986 30.300 0.021 0.000 0.851 164 R HN 0.234 nan 8.270 nan 0.000 0.432 165 K N 1.204 121.572 120.400 -0.053 0.000 2.057 165 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 165 K C 2.008 178.518 176.600 -0.149 0.000 1.049 165 K CA 1.521 57.748 56.287 -0.100 0.000 0.931 165 K CB 0.066 32.499 32.500 -0.111 0.000 0.714 165 K HN 0.237 nan 8.250 nan 0.000 0.440 166 Q N -0.345 119.321 119.800 -0.224 0.000 2.124 166 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 166 Q C 2.046 177.944 176.000 -0.170 0.000 0.977 166 Q CA 1.551 57.142 55.803 -0.353 0.000 0.850 166 Q CB -0.112 28.132 28.738 -0.824 0.000 0.901 166 Q HN 0.395 nan 8.270 nan 0.000 0.429 167 A N 0.931 123.732 122.820 -0.031 0.000 1.898 167 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 167 A C 2.003 179.604 177.584 0.029 0.000 1.181 167 A CA 1.415 53.547 52.037 0.159 0.000 0.620 167 A CB -0.381 18.707 19.000 0.147 0.000 0.819 167 A HN 0.191 nan 8.150 nan 0.000 0.442 168 R N 0.114 120.604 120.500 -0.016 0.000 2.090 168 R HA -0.158 4.181 4.340 -0.001 0.000 0.228 168 R C 2.501 178.815 176.300 0.023 0.000 1.110 168 R CA 1.593 57.689 56.100 -0.007 0.000 0.973 168 R CB -0.314 29.998 30.300 0.020 0.000 0.869 168 R HN 0.815 nan 8.270 nan 0.000 0.440 169 Q N -0.797 118.988 119.800 -0.025 0.000 2.224 169 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 169 Q C 1.689 177.698 176.000 0.017 0.000 0.970 169 Q CA 1.406 57.194 55.803 -0.025 0.000 0.865 169 Q CB -0.076 28.613 28.738 -0.082 0.000 0.922 169 Q HN 0.324 nan 8.270 nan 0.000 0.445 170 A N 1.623 124.464 122.820 0.035 0.000 1.874 170 A HA 0.199 4.518 4.320 -0.001 0.000 0.214 170 A C 2.449 180.059 177.584 0.042 0.000 1.189 170 A CA 1.165 53.234 52.037 0.054 0.000 0.615 170 A CB -0.904 18.158 19.000 0.103 0.000 0.830 170 A HN 0.508 nan 8.150 nan 0.000 0.443 171 A N 0.961 123.784 122.820 0.004 0.000 1.978 171 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 171 A C 2.042 179.721 177.584 0.159 0.000 1.170 171 A CA 2.084 54.087 52.037 -0.056 0.000 0.636 171 A CB -0.483 18.279 19.000 -0.397 0.000 0.810 171 A HN 0.636 nan 8.150 nan 0.000 0.448 172 R N 0.217 120.867 120.500 0.249 0.000 2.316 172 R HA 0.301 4.641 4.340 -0.001 0.000 0.202 172 R C 1.604 177.991 176.300 0.144 0.000 1.029 172 R CA 1.245 57.515 56.100 0.284 0.000 1.018 172 R CB -1.388 29.028 30.300 0.193 0.000 0.888 172 R HN 0.273 nan 8.270 nan 0.000 0.471 173 A N 1.299 124.183 122.820 0.106 0.000 1.997 173 A HA -0.185 4.135 4.320 -0.001 0.000 0.221 173 A C 2.168 179.792 177.584 0.067 0.000 1.172 173 A CA 2.121 54.199 52.037 0.069 0.000 0.645 173 A CB -0.723 18.308 19.000 0.051 0.000 0.813 173 A HN 0.409 nan 8.150 nan 0.000 0.454 174 V N -2.780 117.190 119.914 0.093 0.000 3.608 174 V HA 0.318 4.438 4.120 -0.001 0.000 0.269 174 V C 0.790 176.921 176.094 0.061 0.000 1.245 174 V CA -0.111 62.235 62.300 0.076 0.000 1.138 174 V CB -0.881 30.995 31.823 0.089 0.000 0.841 174 V HN 0.336 nan 8.190 nan 0.000 0.451 175 L N 3.338 124.596 121.223 0.058 0.000 2.455 175 L HA 0.325 4.664 4.340 -0.001 0.000 0.272 175 L C -1.644 175.224 176.870 -0.004 0.000 1.174 175 L CA -1.353 53.484 54.840 -0.005 0.000 0.869 175 L CB 0.420 42.444 42.059 -0.059 0.000 1.130 175 L HN 0.208 nan 8.230 nan 0.000 0.474 176 P HA 0.124 nan 4.420 nan 0.000 0.274 176 P C -0.017 177.278 177.300 -0.008 0.000 1.246 176 P CA -0.526 62.569 63.100 -0.009 0.000 0.795 176 P CB 0.727 32.417 31.700 -0.016 0.000 1.006 177 N N 0.896 119.595 118.700 -0.001 0.000 2.132 177 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 177 N C 1.689 177.199 175.510 -0.001 0.000 1.015 177 N CA 1.892 54.945 53.050 0.005 0.000 0.864 177 N CB -0.907 37.582 38.487 0.003 0.000 1.006 177 N HN 0.538 nan 8.380 nan 0.000 0.430 178 A N 0.168 122.982 122.820 -0.009 0.000 2.172 178 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 178 A C 0.892 178.464 177.584 -0.020 0.000 1.154 178 A CA 0.514 52.543 52.037 -0.013 0.000 0.701 178 A CB -0.648 18.342 19.000 -0.016 0.000 0.789 178 A HN 0.197 nan 8.150 nan 0.000 0.465 179 T N 1.645 116.183 114.554 -0.026 0.000 2.933 179 T HA 0.069 4.418 4.350 -0.001 0.000 0.306 179 T C 0.217 174.899 174.700 -0.030 0.000 1.045 179 T CA 0.062 62.139 62.100 -0.039 0.000 1.143 179 T CB 0.377 69.214 68.868 -0.053 0.000 1.003 179 T HN 0.540 nan 8.240 nan 0.000 0.540 180 E N 1.346 121.525 120.200 -0.034 0.000 2.392 180 E HA 0.196 4.546 4.350 -0.001 0.000 0.264 180 E C 0.062 176.647 176.600 -0.024 0.000 1.024 180 E CA 0.017 56.400 56.400 -0.029 0.000 0.903 180 E CB 0.692 30.374 29.700 -0.030 0.000 0.963 180 E HN 0.624 nan 8.360 nan 0.000 0.432 181 T N 2.946 117.487 114.554 -0.022 0.000 2.864 181 T HA 0.623 4.972 4.350 -0.001 0.000 0.289 181 T C -1.249 173.437 174.700 -0.025 0.000 1.082 181 T CA -0.682 61.411 62.100 -0.012 0.000 1.009 181 T CB 0.974 69.839 68.868 -0.005 0.000 1.234 181 T HN 0.500 nan 8.240 nan 0.000 0.526 182 R N 0.977 121.477 120.500 -0.001 0.000 2.651 182 R HA 0.771 5.110 4.340 -0.001 0.000 0.278 182 R C -1.421 174.914 176.300 0.058 0.000 1.010 182 R CA -0.812 55.270 56.100 -0.030 0.000 0.896 182 R CB 2.242 32.549 30.300 0.012 0.000 1.211 182 R HN 0.639 nan 8.270 nan 0.000 0.456 183 I N 1.406 121.999 120.570 0.040 0.000 2.722 183 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 183 I C -1.384 174.878 176.117 0.243 0.000 1.267 183 I CA -0.981 60.409 61.300 0.149 0.000 1.036 183 I CB 2.398 40.456 38.000 0.095 0.000 1.281 183 I HN 0.318 nan 8.210 nan 0.000 0.423 184 V N 7.353 127.436 119.914 0.282 0.000 2.383 184 V HA 0.422 4.541 4.120 -0.001 0.000 0.275 184 V C -0.344 175.856 176.094 0.175 0.000 1.036 184 V CA -0.424 62.029 62.300 0.254 0.000 0.889 184 V CB 1.377 33.306 31.823 0.177 0.000 0.985 184 V HN 0.411 nan 8.190 nan 0.000 0.459 185 V N 4.163 124.161 119.914 0.140 0.000 2.487 185 V HA 0.527 4.646 4.120 -0.001 0.000 0.298 185 V C 0.064 176.129 176.094 -0.048 0.000 1.028 185 V CA -0.344 61.930 62.300 -0.043 0.000 0.860 185 V CB 2.060 33.810 31.823 -0.121 0.000 0.991 185 V HN 0.899 nan 8.190 nan 0.000 0.427 186 T N 3.445 117.881 114.554 -0.195 0.000 2.812 186 T HA 0.785 5.134 4.350 -0.001 0.000 0.282 186 T C 0.171 174.805 174.700 -0.110 0.000 0.990 186 T CA -0.463 61.603 62.100 -0.056 0.000 0.960 186 T CB 1.697 70.552 68.868 -0.021 0.000 0.948 186 T HN 1.045 nan 8.240 nan 0.000 0.438 187 G N 2.298 111.145 108.800 0.078 0.000 2.696 187 G HA2 0.566 4.525 3.960 -0.001 0.000 0.295 187 G HA3 0.566 4.525 3.960 -0.001 0.000 0.295 187 G C -0.773 174.305 174.900 0.296 0.000 1.398 187 G CA -1.072 44.082 45.100 0.089 0.000 0.920 187 G HN 0.734 nan 8.290 nan 0.000 0.492 188 N N -0.794 118.029 118.700 0.205 0.000 2.381 188 N HA 0.171 4.910 4.740 -0.001 0.000 0.254 188 N C 0.684 176.500 175.510 0.511 0.000 1.264 188 N CA -0.527 52.671 53.050 0.247 0.000 0.942 188 N CB 0.623 39.156 38.487 0.077 0.000 1.190 188 N HN 0.369 nan 8.380 nan 0.000 0.495 189 Y N -0.937 119.602 120.300 0.398 0.000 2.224 189 Y HA -0.046 4.504 4.550 -0.001 0.000 0.289 189 Y C 2.524 178.647 175.900 0.372 0.000 1.146 189 Y CA 1.013 59.401 58.100 0.481 0.000 1.182 189 Y CB -0.632 38.004 38.460 0.293 0.000 0.983 189 Y HN 0.639 nan 8.280 nan 0.000 0.524 190 R N 0.209 120.936 120.500 0.378 0.000 2.073 190 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 190 R C 2.397 178.809 176.300 0.188 0.000 1.134 190 R CA 1.263 57.497 56.100 0.222 0.000 0.952 190 R CB -0.344 30.025 30.300 0.115 0.000 0.850 190 R HN 0.254 nan 8.270 nan 0.000 0.433 191 A N 0.183 123.076 122.820 0.123 0.000 1.908 191 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 191 A C 1.904 179.544 177.584 0.092 0.000 1.181 191 A CA 1.445 53.459 52.037 -0.039 0.000 0.627 191 A CB -1.049 17.812 19.000 -0.232 0.000 0.818 191 A HN 0.603 nan 8.150 nan 0.000 0.445 192 W N -0.420 121.160 121.300 0.467 0.000 2.381 192 W HA -0.085 4.574 4.660 -0.001 0.000 0.301 192 W C 2.668 179.479 176.519 0.486 0.000 1.205 192 W CA 1.254 58.952 57.345 0.588 0.000 1.285 192 W CB -0.127 29.702 29.460 0.616 0.000 1.133 192 W HN 0.242 nan 8.180 nan 0.000 0.521 193 R N -0.869 120.025 120.500 0.656 0.000 2.091 193 R HA -0.224 4.116 4.340 -0.001 0.000 0.238 193 R C 1.930 178.444 176.300 0.357 0.000 1.136 193 R CA 1.952 58.343 56.100 0.484 0.000 0.959 193 R CB -0.889 29.615 30.300 0.339 0.000 0.856 193 R HN 0.282 nan 8.270 nan 0.000 0.437 194 H N -0.017 119.162 119.070 0.181 0.000 2.357 194 H HA -0.150 4.405 4.556 -0.001 0.000 0.301 194 H C 1.760 177.146 175.328 0.096 0.000 1.082 194 H CA 1.760 57.867 56.048 0.099 0.000 1.342 194 H CB -0.248 29.531 29.762 0.028 0.000 1.389 194 H HN 0.179 nan 8.280 nan 0.000 0.511 195 F N 0.607 120.468 119.950 -0.149 0.000 2.095 195 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 195 F C 2.055 177.790 175.800 -0.109 0.000 1.104 195 F CA 1.773 59.601 58.000 -0.286 0.000 1.232 195 F CB -0.520 38.428 39.000 -0.087 0.000 0.987 195 F HN 0.220 nan 8.300 nan 0.000 0.475 196 I N 0.301 120.804 120.570 -0.112 0.000 2.202 196 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 196 I C 2.753 178.730 176.117 -0.233 0.000 1.091 196 I CA 1.182 62.300 61.300 -0.303 0.000 1.368 196 I CB -1.064 36.705 38.000 -0.385 0.000 1.058 196 I HN 0.240 nan 8.210 nan 0.000 0.410 197 A N 0.859 123.658 122.820 -0.035 0.000 1.917 197 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 197 A C 2.367 179.916 177.584 -0.058 0.000 1.182 197 A CA 1.750 53.847 52.037 0.100 0.000 0.633 197 A CB -0.466 18.637 19.000 0.172 0.000 0.819 197 A HN 0.316 nan 8.150 nan 0.000 0.448 198 M N -1.521 117.962 119.600 -0.195 0.000 2.200 198 M HA 0.001 4.480 4.480 -0.001 0.000 0.265 198 M C 1.922 178.135 176.300 -0.145 0.000 1.066 198 M CA 1.145 56.351 55.300 -0.156 0.000 1.127 198 M CB -0.805 31.684 32.600 -0.185 0.000 1.379 198 M HN 0.274 nan 8.290 nan 0.000 0.420 199 R N -0.228 120.084 120.500 -0.313 0.000 2.225 199 R HA 0.295 4.634 4.340 -0.001 0.000 0.194 199 R C 0.903 177.055 176.300 -0.248 0.000 0.957 199 R CA 0.448 56.358 56.100 -0.317 0.000 1.042 199 R CB -0.397 29.522 30.300 -0.635 0.000 1.004 199 R HN 0.206 nan 8.270 nan 0.000 0.509 200 A N 2.036 124.706 122.820 -0.250 0.000 3.135 200 A HA 0.253 4.572 4.320 -0.001 0.000 0.253 200 A C 0.166 177.691 177.584 -0.098 0.000 1.638 200 A CA -0.016 51.925 52.037 -0.159 0.000 1.295 200 A CB -0.455 18.449 19.000 -0.161 0.000 1.106 200 A HN 0.166 nan 8.150 nan 0.000 0.648 201 S N -1.225 114.417 115.700 -0.097 0.000 2.595 201 S HA 0.392 4.861 4.470 -0.001 0.000 0.281 201 S C 0.415 174.939 174.600 -0.127 0.000 1.117 201 S CA -0.453 57.683 58.200 -0.107 0.000 0.873 201 S CB 1.119 64.263 63.200 -0.092 0.000 1.108 201 S HN 0.405 nan 8.310 nan 0.000 0.477 202 E N 0.273 120.345 120.200 -0.214 0.000 2.265 202 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 202 E C 1.016 177.547 176.600 -0.116 0.000 0.996 202 E CA 1.054 57.343 56.400 -0.184 0.000 0.832 202 E CB -0.228 29.339 29.700 -0.222 0.000 0.756 202 E HN 0.626 nan 8.360 nan 0.000 0.491 203 H N 0.120 119.182 119.070 -0.012 0.000 2.462 203 H HA 0.118 4.673 4.556 -0.001 0.000 0.292 203 H C 0.887 176.208 175.328 -0.012 0.000 1.049 203 H CA 0.779 56.821 56.048 -0.010 0.000 1.334 203 H CB -0.321 29.437 29.762 -0.008 0.000 1.404 203 H HN 0.061 nan 8.280 nan 0.000 0.544 204 A N 1.286 124.153 122.820 0.078 0.000 2.351 204 A HA 0.059 4.378 4.320 -0.001 0.000 0.257 204 A C 0.382 177.979 177.584 0.022 0.000 1.087 204 A CA -0.507 51.553 52.037 0.039 0.000 0.798 204 A CB 0.340 19.338 19.000 -0.003 0.000 1.033 204 A HN 0.173 nan 8.150 nan 0.000 0.488 205 D N 0.464 120.878 120.400 0.023 0.000 2.506 205 D HA 0.023 4.663 4.640 -0.001 0.000 0.234 205 D C 1.671 177.975 176.300 0.006 0.000 1.143 205 D CA 0.694 54.704 54.000 0.016 0.000 0.871 205 D CB 1.011 41.825 40.800 0.022 0.000 1.190 205 D HN 0.413 nan 8.370 nan 0.000 0.459 206 V N 1.695 121.610 119.914 0.001 0.000 2.626 206 V HA -0.157 3.962 4.120 -0.001 0.000 0.252 206 V C 2.059 178.150 176.094 -0.005 0.000 1.067 206 V CA 1.790 64.086 62.300 -0.007 0.000 1.081 206 V CB -0.598 31.220 31.823 -0.008 0.000 0.686 206 V HN 0.648 nan 8.190 nan 0.000 0.468 207 E N 0.482 120.685 120.200 0.005 0.000 2.028 207 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 207 E C 2.171 178.784 176.600 0.022 0.000 0.988 207 E CA 1.867 58.273 56.400 0.010 0.000 0.799 207 E CB -0.205 29.504 29.700 0.016 0.000 0.755 207 E HN 0.672 nan 8.360 nan 0.000 0.447 208 I N 0.655 121.249 120.570 0.039 0.000 2.394 208 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 208 I C 2.680 178.801 176.117 0.007 0.000 1.136 208 I CA 0.784 62.126 61.300 0.069 0.000 1.425 208 I CB -0.078 37.990 38.000 0.114 0.000 1.079 208 I HN 0.097 nan 8.210 nan 0.000 0.425 209 R N 0.734 121.218 120.500 -0.026 0.000 2.080 209 R HA -0.260 4.079 4.340 -0.001 0.000 0.236 209 R C 2.547 178.812 176.300 -0.058 0.000 1.137 209 R CA 1.984 58.045 56.100 -0.064 0.000 0.943 209 R CB -0.356 29.914 30.300 -0.051 0.000 0.846 209 R HN 0.295 nan 8.270 nan 0.000 0.431 210 R N 0.345 120.824 120.500 -0.036 0.000 2.091 210 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 210 R C 2.375 178.651 176.300 -0.041 0.000 1.136 210 R CA 1.723 57.800 56.100 -0.038 0.000 0.959 210 R CB -0.448 29.835 30.300 -0.029 0.000 0.856 210 R HN 0.263 nan 8.270 nan 0.000 0.437 211 L N 0.667 121.884 121.223 -0.009 0.000 2.012 211 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 211 L C 2.252 179.140 176.870 0.030 0.000 1.073 211 L CA 2.332 57.182 54.840 0.017 0.000 0.748 211 L CB -0.821 41.301 42.059 0.105 0.000 0.891 211 L HN 0.270 nan 8.230 nan 0.000 0.431 212 A N -0.519 122.314 122.820 0.022 0.000 1.930 212 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 212 A C 2.165 179.688 177.584 -0.101 0.000 1.175 212 A CA 1.720 53.732 52.037 -0.041 0.000 0.627 212 A CB -0.723 18.058 19.000 -0.365 0.000 0.815 212 A HN 0.455 nan 8.150 nan 0.000 0.443 213 I N -0.027 120.475 120.570 -0.112 0.000 2.226 213 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 213 I C 2.441 178.475 176.117 -0.138 0.000 1.100 213 I CA 1.970 63.199 61.300 -0.118 0.000 1.374 213 I CB -1.234 36.714 38.000 -0.086 0.000 1.057 213 I HN 0.446 nan 8.210 nan 0.000 0.413 214 E N 0.729 120.844 120.200 -0.143 0.000 2.072 214 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 214 E C 2.407 178.831 176.600 -0.294 0.000 0.985 214 E CA 1.497 57.788 56.400 -0.183 0.000 0.801 214 E CB -0.288 29.307 29.700 -0.175 0.000 0.750 214 E HN 0.432 nan 8.360 nan 0.000 0.452 215 C N 0.186 119.268 119.300 -0.363 0.000 2.432 215 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 215 C C 2.604 177.331 174.990 -0.438 0.000 1.249 215 C CA 0.820 59.480 59.018 -0.596 0.000 1.725 215 C CB -1.232 26.213 27.740 -0.492 0.000 2.028 215 C HN 0.559 nan 8.230 nan 0.000 0.477 216 L N 1.620 122.653 121.223 -0.316 0.000 1.990 216 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 216 L C 2.625 179.307 176.870 -0.313 0.000 1.072 216 L CA 1.917 56.541 54.840 -0.359 0.000 0.755 216 L CB -0.798 41.093 42.059 -0.281 0.000 0.889 216 L HN 0.262 nan 8.230 nan 0.000 0.432 217 R N -0.888 119.484 120.500 -0.214 0.000 2.103 217 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 217 R C 2.302 178.511 176.300 -0.151 0.000 1.142 217 R CA 2.094 58.105 56.100 -0.148 0.000 0.960 217 R CB -0.432 29.803 30.300 -0.110 0.000 0.858 217 R HN 0.617 nan 8.270 nan 0.000 0.439 218 Q N 0.219 119.916 119.800 -0.171 0.000 2.123 218 Q HA -0.078 4.261 4.340 -0.001 0.000 0.199 218 Q C 2.273 178.189 176.000 -0.139 0.000 0.966 218 Q CA 0.987 56.738 55.803 -0.087 0.000 0.845 218 Q CB 0.013 28.772 28.738 0.036 0.000 0.907 218 Q HN 0.365 nan 8.270 nan 0.000 0.439 219 L N 0.216 121.248 121.223 -0.318 0.000 2.056 219 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 219 L C 2.500 179.081 176.870 -0.481 0.000 1.078 219 L CA 1.044 55.533 54.840 -0.585 0.000 0.749 219 L CB -0.539 40.762 42.059 -1.263 0.000 0.901 219 L HN 0.173 nan 8.230 nan 0.000 0.433 220 A N -0.144 122.446 122.820 -0.383 0.000 1.969 220 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 220 A C 2.497 180.076 177.584 -0.008 0.000 1.169 220 A CA 1.539 53.540 52.037 -0.061 0.000 0.635 220 A CB -0.588 18.418 19.000 0.010 0.000 0.810 220 A HN 0.400 nan 8.150 nan 0.000 0.445 221 A N -0.640 122.152 122.820 -0.047 0.000 1.930 221 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 221 A C 2.214 179.801 177.584 0.004 0.000 1.175 221 A CA 1.657 53.687 52.037 -0.012 0.000 0.627 221 A CB -0.759 18.229 19.000 -0.021 0.000 0.815 221 A HN 0.329 nan 8.150 nan 0.000 0.443 222 V N -1.009 118.897 119.914 -0.014 0.000 2.307 222 V HA 0.038 4.157 4.120 -0.001 0.000 0.245 222 V C 1.553 177.687 176.094 0.067 0.000 1.045 222 V CA 1.727 64.039 62.300 0.020 0.000 1.024 222 V CB -0.523 31.300 31.823 -0.000 0.000 0.651 222 V HN 0.623 nan 8.190 nan 0.000 0.449 223 A N -0.276 122.586 122.820 0.071 0.000 3.082 223 A HA 0.556 4.875 4.320 -0.001 0.000 0.328 223 A C -1.706 175.974 177.584 0.159 0.000 1.089 223 A CA -0.845 51.254 52.037 0.105 0.000 0.802 223 A CB 0.511 19.504 19.000 -0.011 0.000 1.138 223 A HN 0.293 nan 8.150 nan 0.000 0.474 224 P HA -0.128 nan 4.420 nan 0.000 0.219 224 P C 1.537 178.912 177.300 0.125 0.000 1.150 224 P CA 1.722 64.901 63.100 0.131 0.000 0.814 224 P CB 0.267 32.020 31.700 0.089 0.000 0.787 225 A N -0.164 122.713 122.820 0.094 0.000 2.015 225 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 225 A C 2.311 179.911 177.584 0.028 0.000 1.163 225 A CA 1.381 53.459 52.037 0.068 0.000 0.646 225 A CB -1.485 17.561 19.000 0.076 0.000 0.806 225 A HN 0.077 nan 8.150 nan 0.000 0.448 226 V N -2.041 117.859 119.914 -0.023 0.000 2.719 226 V HA -0.080 4.039 4.120 -0.001 0.000 0.252 226 V C 1.521 177.363 176.094 -0.419 0.000 1.065 226 V CA 1.355 63.500 62.300 -0.258 0.000 1.086 226 V CB -0.730 30.789 31.823 -0.505 0.000 0.700 226 V HN 0.582 nan 8.190 nan 0.000 0.467 227 F N -0.490 119.507 119.950 0.079 0.000 2.661 227 F HA 0.487 5.013 4.527 -0.001 0.000 0.306 227 F C 1.989 177.918 175.800 0.214 0.000 1.094 227 F CA 0.441 58.562 58.000 0.201 0.000 1.254 227 F CB -0.211 38.851 39.000 0.103 0.000 1.040 227 F HN 0.015 nan 8.300 nan 0.000 0.562 228 A N 0.547 123.495 122.820 0.214 0.000 2.019 228 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 228 A C 2.002 179.643 177.584 0.096 0.000 1.164 228 A CA 1.990 54.111 52.037 0.140 0.000 0.644 228 A CB -0.626 18.421 19.000 0.079 0.000 0.805 228 A HN 0.452 nan 8.150 nan 0.000 0.449 229 D N -1.329 119.091 120.400 0.034 0.000 2.363 229 D HA -0.016 4.623 4.640 -0.001 0.000 0.220 229 D C -0.187 175.999 176.300 -0.190 0.000 0.994 229 D CA -0.005 53.935 54.000 -0.100 0.000 0.890 229 D CB -0.364 40.325 40.800 -0.185 0.000 0.906 229 D HN 0.384 nan 8.370 nan 0.000 0.530 230 F N 1.531 121.527 119.950 0.078 0.000 2.404 230 F HA 0.247 4.773 4.527 -0.001 0.000 0.358 230 F C 0.905 176.734 175.800 0.048 0.000 1.120 230 F CA -0.733 57.309 58.000 0.070 0.000 1.144 230 F CB 1.205 40.270 39.000 0.109 0.000 1.133 230 F HN -0.217 nan 8.300 nan 0.000 0.495 231 E N 3.342 123.646 120.200 0.173 0.000 2.175 231 E HA 0.407 4.756 4.350 -0.001 0.000 0.278 231 E C -1.201 175.460 176.600 0.101 0.000 0.969 231 E CA -0.687 55.778 56.400 0.108 0.000 0.796 231 E CB 1.459 31.192 29.700 0.054 0.000 1.104 231 E HN 0.364 nan 8.360 nan 0.000 0.395 232 V N 4.134 124.091 119.914 0.072 0.000 2.488 232 V HA 0.210 4.329 4.120 -0.001 0.000 0.277 232 V C 0.240 176.348 176.094 0.023 0.000 1.046 232 V CA -0.146 62.178 62.300 0.041 0.000 0.986 232 V CB 1.254 33.089 31.823 0.020 0.000 0.989 232 V HN 0.697 nan 8.190 nan 0.000 0.475 233 T N 3.423 117.985 114.554 0.014 0.000 2.856 233 T HA 0.431 4.780 4.350 -0.001 0.000 0.283 233 T C 0.020 174.716 174.700 -0.006 0.000 1.008 233 T CA -0.359 61.743 62.100 0.004 0.000 0.997 233 T CB 1.596 70.464 68.868 0.001 0.000 0.992 233 T HN 0.710 nan 8.240 nan 0.000 0.454 234 T N 3.743 118.293 114.554 -0.007 0.000 2.799 234 T HA 0.540 4.889 4.350 -0.001 0.000 0.286 234 T C 0.311 175.004 174.700 -0.013 0.000 0.973 234 T CA -0.603 61.490 62.100 -0.011 0.000 1.035 234 T CB 0.410 69.273 68.868 -0.009 0.000 0.932 234 T HN 0.288 nan 8.240 nan 0.000 0.469 235 L N 1.637 122.850 121.223 -0.016 0.000 2.469 235 L HA 0.476 4.815 4.340 -0.001 0.000 0.253 235 L C 2.007 178.869 176.870 -0.013 0.000 1.143 235 L CA -0.988 53.842 54.840 -0.016 0.000 0.804 235 L CB 0.211 42.257 42.059 -0.022 0.000 1.214 235 L HN 0.759 nan 8.230 nan 0.000 0.476 236 A N 0.674 123.488 122.820 -0.011 0.000 1.978 236 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 236 A C 1.529 179.108 177.584 -0.008 0.000 1.170 236 A CA 1.899 53.931 52.037 -0.008 0.000 0.636 236 A CB -0.698 18.297 19.000 -0.007 0.000 0.810 236 A HN 0.932 nan 8.150 nan 0.000 0.448 237 D N -2.216 118.178 120.400 -0.010 0.000 2.349 237 D HA 0.268 4.907 4.640 -0.001 0.000 0.224 237 D C 1.166 177.460 176.300 -0.010 0.000 1.029 237 D CA 0.947 54.942 54.000 -0.009 0.000 0.879 237 D CB -0.631 40.164 40.800 -0.009 0.000 0.906 237 D HN 0.813 nan 8.370 nan 0.000 0.528 238 G N 0.001 108.794 108.800 -0.011 0.000 2.176 238 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.253 238 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.253 238 G C 0.532 175.423 174.900 -0.015 0.000 0.979 238 G CA 0.633 45.726 45.100 -0.012 0.000 0.641 238 G HN 0.812 nan 8.290 nan 0.000 0.530 239 T N -1.671 112.872 114.554 -0.017 0.000 2.847 239 T HA 0.679 5.028 4.350 -0.001 0.000 0.279 239 T C -0.124 174.561 174.700 -0.024 0.000 0.984 239 T CA -0.083 62.004 62.100 -0.022 0.000 0.988 239 T CB 2.304 71.158 68.868 -0.023 0.000 1.040 239 T HN 0.345 nan 8.240 nan 0.000 0.528 240 E N -0.176 120.006 120.200 -0.029 0.000 2.238 240 E HA 0.603 4.952 4.350 -0.001 0.000 0.267 240 E C -0.691 175.887 176.600 -0.036 0.000 0.887 240 E CA -1.160 55.222 56.400 -0.029 0.000 0.769 240 E CB 2.260 31.943 29.700 -0.029 0.000 1.187 240 E HN 0.711 nan 8.360 nan 0.000 0.416 241 V N -1.649 118.247 119.914 -0.030 0.000 3.074 241 V HA 0.967 5.087 4.120 -0.001 0.000 0.314 241 V C -0.911 175.181 176.094 -0.003 0.000 1.117 241 V CA -1.030 61.250 62.300 -0.032 0.000 1.014 241 V CB 1.751 33.548 31.823 -0.042 0.000 1.057 241 V HN 0.719 nan 8.190 nan 0.000 0.438 242 A N 1.214 124.045 122.820 0.018 0.000 2.343 242 A HA 0.874 5.193 4.320 -0.001 0.000 0.308 242 A C -0.174 177.523 177.584 0.190 0.000 1.092 242 A CA -0.472 51.630 52.037 0.108 0.000 0.751 242 A CB 1.400 20.444 19.000 0.073 0.000 1.203 242 A HN 1.047 nan 8.150 nan 0.000 0.452 243 T N 1.086 115.749 114.554 0.182 0.000 2.887 243 T HA 0.693 5.042 4.350 -0.001 0.000 0.288 243 T C 0.160 174.879 174.700 0.031 0.000 1.021 243 T CA -0.458 61.711 62.100 0.115 0.000 1.000 243 T CB 1.693 70.581 68.868 0.033 0.000 1.034 243 T HN 0.815 nan 8.240 nan 0.000 0.467 244 S N 0.000 115.618 115.700 -0.137 0.000 2.498 244 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 244 S CA 0.000 57.993 58.200 -0.344 0.000 1.107 244 S CB 0.000 62.723 63.200 -0.795 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517