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 3nig_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXXTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.569 176.600 -0.051 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 4.377 124.179 119.914 -0.188 0.000 2.485 2 V HA 0.099 4.219 4.120 -0.000 0.000 0.287 2 V C 0.102 176.052 176.094 -0.240 0.000 1.022 2 V CA 0.742 62.860 62.300 -0.302 0.000 1.067 2 V CB 0.836 32.072 31.823 -0.978 0.000 0.967 2 V HN 0.604 nan 8.190 nan 0.000 0.479 3 Q N 4.121 123.931 119.800 0.016 0.000 2.359 3 Q HA 0.608 4.948 4.340 -0.000 0.000 0.274 3 Q C -1.723 174.346 176.000 0.115 0.000 1.074 3 Q CA -0.933 54.879 55.803 0.016 0.000 0.810 3 Q CB 2.715 31.463 28.738 0.015 0.000 1.342 3 Q HN 0.528 nan 8.270 nan 0.000 0.427 4 L N 2.387 123.653 121.223 0.072 0.000 2.298 4 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 4 L C -0.718 176.171 176.870 0.031 0.000 1.013 4 L CA -0.042 54.835 54.840 0.062 0.000 0.824 4 L CB 1.575 43.657 42.059 0.038 0.000 1.221 4 L HN 0.458 nan 8.230 nan 0.000 0.418 5 Q N 3.606 123.408 119.800 0.004 0.000 2.368 5 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 5 Q C -0.940 175.063 176.000 0.004 0.000 1.009 5 Q CA -0.449 55.358 55.803 0.007 0.000 0.818 5 Q CB 1.912 30.647 28.738 -0.006 0.000 1.239 5 Q HN 0.529 nan 8.270 nan 0.000 0.464 6 Q N 0.800 120.618 119.800 0.029 0.000 2.205 6 Q HA 0.399 4.739 4.340 -0.000 0.000 0.249 6 Q C -0.031 176.001 176.000 0.052 0.000 0.948 6 Q CA -0.631 55.205 55.803 0.055 0.000 0.895 6 Q CB 1.475 30.264 28.738 0.085 0.000 1.249 6 Q HN 0.665 nan 8.270 nan 0.000 0.458 7 S N 0.051 115.792 115.700 0.068 0.000 2.606 7 S HA 0.335 4.805 4.470 -0.000 0.000 0.257 7 S C 0.544 175.171 174.600 0.046 0.000 1.327 7 S CA -0.580 57.651 58.200 0.052 0.000 0.984 7 S CB 0.315 63.552 63.200 0.061 0.000 0.941 7 S HN 0.709 nan 8.310 nan 0.000 0.576 8 G N -0.480 108.340 108.800 0.033 0.000 2.606 8 G HA2 0.503 4.463 3.960 -0.000 0.000 0.252 8 G HA3 0.503 4.463 3.960 -0.000 0.000 0.252 8 G C 0.229 175.146 174.900 0.028 0.000 1.206 8 G CA -0.526 44.589 45.100 0.025 0.000 0.861 8 G HN 1.236 nan 8.290 nan 0.000 0.561 9 A N 0.464 123.297 122.820 0.022 0.000 2.603 9 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 9 A C 0.500 178.100 177.584 0.027 0.000 1.035 9 A CA 0.554 52.606 52.037 0.025 0.000 0.755 9 A CB 0.091 19.097 19.000 0.011 0.000 0.954 9 A HN 0.571 nan 8.150 nan 0.000 0.511 10 E N 0.478 120.701 120.200 0.039 0.000 2.212 10 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 10 E C -1.529 175.104 176.600 0.055 0.000 0.902 10 E CA -0.680 55.742 56.400 0.038 0.000 0.779 10 E CB 2.130 31.846 29.700 0.027 0.000 1.172 10 E HN 0.499 nan 8.360 nan 0.000 0.409 11 L N 3.082 124.341 121.223 0.060 0.000 2.446 11 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 11 L C -0.944 175.987 176.870 0.102 0.000 0.975 11 L CA -0.596 54.303 54.840 0.098 0.000 0.848 11 L CB 1.458 43.576 42.059 0.099 0.000 1.225 11 L HN 0.388 nan 8.230 nan 0.000 0.410 12 V N 0.711 120.688 119.914 0.106 0.000 3.167 12 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 12 V C -0.800 175.337 176.094 0.071 0.000 1.207 12 V CA -1.139 61.204 62.300 0.072 0.000 1.059 12 V CB 2.134 33.981 31.823 0.040 0.000 1.079 12 V HN 0.563 nan 8.190 nan 0.000 0.446 13 K N 0.882 121.306 120.400 0.040 0.000 2.156 13 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 13 K C -2.839 173.770 176.600 0.014 0.000 0.950 13 K CA -1.936 54.365 56.287 0.023 0.000 0.849 13 K CB 1.631 34.136 32.500 0.009 0.000 1.100 13 K HN 0.486 nan 8.250 nan 0.000 0.434 14 P HA -0.061 nan 4.420 nan 0.000 0.258 14 P C 0.496 177.794 177.300 -0.002 0.000 1.187 14 P CA 0.991 64.093 63.100 0.004 0.000 0.767 14 P CB 0.326 32.023 31.700 -0.005 0.000 0.770 15 G N 2.174 110.972 108.800 -0.002 0.000 2.259 15 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 15 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 15 G C 0.564 175.456 174.900 -0.012 0.000 1.001 15 G CA 0.026 45.121 45.100 -0.009 0.000 0.627 15 G HN 0.794 nan 8.290 nan 0.000 0.501 16 A N 0.006 122.820 122.820 -0.009 0.000 2.261 16 A HA 0.810 5.130 4.320 -0.000 0.000 0.275 16 A C 0.801 178.372 177.584 -0.023 0.000 1.246 16 A CA 1.291 53.320 52.037 -0.014 0.000 0.810 16 A CB 0.331 19.327 19.000 -0.007 0.000 1.168 16 A HN 1.199 nan 8.150 nan 0.000 0.506 17 S N -2.936 112.745 115.700 -0.031 0.000 2.632 17 S HA 0.676 5.146 4.470 -0.000 0.000 0.289 17 S C -1.212 173.355 174.600 -0.055 0.000 1.115 17 S CA -0.291 57.879 58.200 -0.049 0.000 0.889 17 S CB 1.745 64.910 63.200 -0.058 0.000 1.116 17 S HN 1.406 nan 8.310 nan 0.000 0.486 18 V N 1.478 121.342 119.914 -0.083 0.000 3.048 18 V HA 0.686 4.806 4.120 -0.000 0.000 0.303 18 V C -1.853 174.164 176.094 -0.128 0.000 1.214 18 V CA -0.617 61.630 62.300 -0.089 0.000 0.984 18 V CB 2.164 33.936 31.823 -0.085 0.000 1.054 18 V HN 0.821 nan 8.190 nan 0.000 0.430 19 K N 5.934 126.273 120.400 -0.102 0.000 2.616 19 K HA 0.591 4.911 4.320 -0.000 0.000 0.241 19 K C -1.334 175.241 176.600 -0.040 0.000 0.961 19 K CA -0.587 55.641 56.287 -0.099 0.000 0.942 19 K CB 1.134 33.583 32.500 -0.085 0.000 1.153 19 K HN 0.715 nan 8.250 nan 0.000 0.452 20 L N 2.698 123.845 121.223 -0.127 0.000 2.395 20 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 20 L C 0.390 177.307 176.870 0.080 0.000 1.133 20 L CA -0.540 54.264 54.840 -0.060 0.000 0.812 20 L CB 1.414 43.355 42.059 -0.197 0.000 1.125 20 L HN 0.660 nan 8.230 nan 0.000 0.452 21 S N 0.540 116.329 115.700 0.148 0.000 2.600 21 S HA 0.641 5.111 4.470 -0.000 0.000 0.300 21 S C -0.813 173.864 174.600 0.128 0.000 1.087 21 S CA -0.857 57.368 58.200 0.042 0.000 0.965 21 S CB 2.046 65.221 63.200 -0.042 0.000 1.089 21 S HN 0.738 nan 8.310 nan 0.000 0.496 22 c N 2.364 120.957 118.600 -0.013 0.000 2.571 22 c HA 0.691 5.261 4.570 -0.000 0.000 0.343 22 c C -0.479 173.526 174.090 -0.140 0.000 1.082 22 c CA -0.037 56.260 56.329 -0.054 0.000 1.339 22 c CB -0.172 42.239 42.510 -0.166 0.000 1.893 22 c HN 0.948 nan 8.230 nan 0.000 0.445 23 T N 5.109 119.592 114.554 -0.118 0.000 2.767 23 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 23 T C 0.368 174.965 174.700 -0.172 0.000 0.973 23 T CA -0.010 61.998 62.100 -0.153 0.000 0.996 23 T CB 1.297 70.094 68.868 -0.119 0.000 0.927 23 T HN 1.082 nan 8.240 nan 0.000 0.456 24 A N 3.148 125.781 122.820 -0.311 0.000 2.454 24 A HA 0.540 4.860 4.320 -0.000 0.000 0.260 24 A C 0.612 177.925 177.584 -0.450 0.000 1.106 24 A CA -0.403 51.275 52.037 -0.599 0.000 0.780 24 A CB 0.137 18.303 19.000 -1.390 0.000 1.044 24 A HN 0.714 nan 8.150 nan 0.000 0.498 25 S N 2.113 117.671 115.700 -0.235 0.000 2.519 25 S HA 0.593 5.063 4.470 -0.000 0.000 0.309 25 S C 0.780 175.389 174.600 0.014 0.000 1.100 25 S CA 0.564 58.697 58.200 -0.112 0.000 1.059 25 S CB 0.769 63.945 63.200 -0.039 0.000 1.008 25 S HN 2.525 nan 8.310 nan 0.000 0.478 26 G N 2.897 111.691 108.800 -0.011 0.000 2.175 26 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 26 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 26 G C -0.156 174.850 174.900 0.177 0.000 0.982 26 G CA 0.537 45.682 45.100 0.075 0.000 0.641 26 G HN 1.842 nan 8.290 nan 0.000 0.527 27 F N -1.591 118.312 119.950 -0.078 0.000 2.741 27 F HA 0.725 5.252 4.527 -0.000 0.000 0.311 27 F C -1.076 174.684 175.800 -0.066 0.000 1.149 27 F CA -1.850 56.106 58.000 -0.072 0.000 0.930 27 F CB 0.591 39.536 39.000 -0.092 0.000 1.312 27 F HN 0.029 nan 8.300 nan 0.000 0.450 28 N N 2.019 120.691 118.700 -0.047 0.000 2.408 28 N HA 0.195 4.935 4.740 -0.000 0.000 0.257 28 N C 0.649 176.087 175.510 -0.120 0.000 1.064 28 N CA -0.340 52.623 53.050 -0.146 0.000 0.952 28 N CB 1.073 39.541 38.487 -0.031 0.000 1.093 28 N HN 0.880 nan 8.380 nan 0.000 0.490 29 I N 3.698 124.091 120.570 -0.296 0.000 2.479 29 I HA -0.238 3.932 4.170 -0.000 0.000 0.258 29 I C 1.976 178.094 176.117 0.002 0.000 1.165 29 I CA 1.418 62.634 61.300 -0.140 0.000 1.422 29 I CB 0.030 37.928 38.000 -0.170 0.000 1.087 29 I HN 0.656 nan 8.210 nan 0.000 0.441 30 K N -0.116 120.274 120.400 -0.016 0.000 2.486 30 K HA -0.105 4.215 4.320 -0.000 0.000 0.194 30 K C 1.336 177.924 176.600 -0.019 0.000 1.033 30 K CA 0.760 57.037 56.287 -0.017 0.000 1.004 30 K CB -0.009 32.476 32.500 -0.025 0.000 0.798 30 K HN 0.318 nan 8.250 nan 0.000 0.495 31 D N 0.748 121.166 120.400 0.030 0.000 2.224 31 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 31 D C 0.876 177.097 176.300 -0.132 0.000 0.965 31 D CA 1.146 55.140 54.000 -0.010 0.000 0.852 31 D CB 0.339 41.183 40.800 0.073 0.000 0.947 31 D HN 0.425 nan 8.370 nan 0.000 0.494 32 T N -3.557 110.923 114.554 -0.124 0.000 2.816 32 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 32 T C -0.264 174.328 174.700 -0.180 0.000 1.230 32 T CA -0.920 61.025 62.100 -0.259 0.000 1.007 32 T CB 0.845 69.603 68.868 -0.184 0.000 1.289 32 T HN -0.057 nan 8.240 nan 0.000 0.508 33 Y N 0.040 120.224 120.300 -0.194 0.000 2.788 33 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 33 Y C 0.517 176.331 175.900 -0.144 0.000 1.258 33 Y CA -0.408 57.584 58.100 -0.182 0.000 1.503 33 Y CB 0.465 38.801 38.460 -0.206 0.000 1.325 33 Y HN 0.376 nan 8.280 nan 0.000 0.614 34 V N 4.091 123.996 119.914 -0.014 0.000 2.487 34 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 34 V C -0.221 175.740 176.094 -0.222 0.000 1.028 34 V CA -0.914 61.334 62.300 -0.086 0.000 0.860 34 V CB 1.154 32.929 31.823 -0.081 0.000 0.991 34 V HN 0.735 nan 8.190 nan 0.000 0.427 35 H N 2.169 121.123 119.070 -0.193 0.000 2.595 35 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 35 H C -1.471 173.634 175.328 -0.372 0.000 1.181 35 H CA -0.519 55.436 56.048 -0.155 0.000 1.242 35 H CB 2.200 31.958 29.762 -0.007 0.000 1.652 35 H HN 0.584 nan 8.280 nan 0.000 0.548 36 W N 0.748 121.986 121.300 -0.103 0.000 2.739 36 W HA 0.463 5.123 4.660 0.000 0.000 0.331 36 W C -0.982 175.463 176.519 -0.123 0.000 1.049 36 W CA -0.466 56.818 57.345 -0.103 0.000 1.234 36 W CB 1.741 31.122 29.460 -0.131 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.224 123.302 119.914 0.274 0.000 2.709 37 V HA 0.428 4.548 4.120 -0.000 0.000 0.308 37 V C -0.497 175.800 176.094 0.338 0.000 1.062 37 V CA -1.520 60.936 62.300 0.260 0.000 0.901 37 V CB 1.906 33.892 31.823 0.272 0.000 1.003 37 V HN 0.407 nan 8.190 nan 0.000 0.425 38 K N 3.567 124.089 120.400 0.203 0.000 2.206 38 K HA 0.620 4.940 4.320 -0.000 0.000 0.264 38 K C -0.781 175.882 176.600 0.106 0.000 0.967 38 K CA -0.524 55.776 56.287 0.022 0.000 0.844 38 K CB 1.584 34.103 32.500 0.033 0.000 1.099 38 K HN 0.798 nan 8.250 nan 0.000 0.441 39 Q N 4.454 124.285 119.800 0.051 0.000 2.321 39 Q HA 0.358 4.698 4.340 -0.000 0.000 0.270 39 Q C -1.389 174.639 176.000 0.047 0.000 1.032 39 Q CA -0.771 55.106 55.803 0.123 0.000 0.784 39 Q CB 1.508 30.404 28.738 0.264 0.000 1.264 39 Q HN 0.579 nan 8.270 nan 0.000 0.448 40 R N 3.470 124.007 120.500 0.061 0.000 2.807 40 R HA 0.374 4.714 4.340 -0.000 0.000 0.276 40 R C -2.018 174.318 176.300 0.060 0.000 0.979 40 R CA -2.052 54.081 56.100 0.054 0.000 0.928 40 R CB 1.549 31.883 30.300 0.057 0.000 1.191 40 R HN 0.482 nan 8.270 nan 0.000 0.471 41 P HA -0.128 nan 4.420 nan 0.000 0.216 41 P C 0.263 177.591 177.300 0.046 0.000 1.153 41 P CA 1.302 64.433 63.100 0.051 0.000 0.848 41 P CB 0.388 32.120 31.700 0.054 0.000 0.787 42 E N -0.541 119.688 120.200 0.047 0.000 2.021 42 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 42 E C 2.071 178.698 176.600 0.045 0.000 0.980 42 E CA 0.932 57.357 56.400 0.042 0.000 0.803 42 E CB -0.388 29.336 29.700 0.040 0.000 0.766 42 E HN 0.178 nan 8.360 nan 0.000 0.449 43 Q N -0.242 119.590 119.800 0.053 0.000 2.378 43 Q HA 0.110 4.450 4.340 -0.000 0.000 0.205 43 Q C 0.840 176.883 176.000 0.071 0.000 0.954 43 Q CA 0.752 56.592 55.803 0.061 0.000 0.901 43 Q CB 0.529 29.309 28.738 0.071 0.000 0.981 43 Q HN 0.374 nan 8.270 nan 0.000 0.483 44 G N -0.017 108.824 108.800 0.069 0.000 2.498 44 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.245 44 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.245 44 G C -0.825 174.134 174.900 0.099 0.000 1.204 44 G CA -0.396 44.746 45.100 0.070 0.000 0.933 44 G HN 0.172 nan 8.290 nan 0.000 0.574 45 L N 1.457 122.745 121.223 0.108 0.000 2.295 45 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 45 L C 0.037 177.030 176.870 0.204 0.000 1.035 45 L CA -0.418 54.513 54.840 0.153 0.000 0.806 45 L CB 1.495 43.633 42.059 0.132 0.000 1.214 45 L HN 0.635 nan 8.230 nan 0.000 0.426 46 E N 2.497 122.851 120.200 0.256 0.000 2.256 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 46 E C -1.637 175.174 176.600 0.351 0.000 0.877 46 E CA -0.769 55.831 56.400 0.334 0.000 0.757 46 E CB 2.195 32.146 29.700 0.418 0.000 1.183 46 E HN 0.413 nan 8.360 nan 0.000 0.418 47 W N 5.118 126.524 121.300 0.176 0.000 2.303 47 W HA 0.216 4.876 4.660 -0.000 0.000 0.318 47 W C 0.002 176.559 176.519 0.063 0.000 1.362 47 W CA -0.026 57.391 57.345 0.120 0.000 1.234 47 W CB 0.378 29.908 29.460 0.117 0.000 1.248 47 W HN 0.665 nan 8.180 nan 0.000 0.546 48 I N 4.870 125.089 120.570 -0.585 0.000 2.429 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.247 48 I C 1.501 177.029 176.117 -0.983 0.000 1.099 48 I CA 1.114 61.887 61.300 -0.878 0.000 1.422 48 I CB -0.569 36.995 38.000 -0.726 0.000 1.112 48 I HN 0.600 nan 8.210 nan 0.000 0.430 49 G N 0.641 108.554 108.800 -1.479 0.000 2.317 49 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 49 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 49 G C -1.509 172.924 174.900 -0.778 0.000 1.287 49 G CA -0.800 43.408 45.100 -1.486 0.000 0.850 49 G HN 0.289 nan 8.290 nan 0.000 0.515 50 R N -1.373 118.838 120.500 -0.482 0.000 2.817 50 R HA 0.877 5.217 4.340 -0.000 0.000 0.268 50 R C -1.559 174.570 176.300 -0.285 0.000 1.027 50 R CA -1.035 54.849 56.100 -0.361 0.000 0.928 50 R CB 2.058 32.007 30.300 -0.584 0.000 1.228 50 R HN 1.005 nan 8.270 nan 0.000 0.469 51 I N 0.730 121.201 120.570 -0.165 0.000 2.722 51 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 51 I C -1.546 174.619 176.117 0.081 0.000 1.161 51 I CA -0.822 60.458 61.300 -0.034 0.000 1.032 51 I CB 2.491 40.498 38.000 0.011 0.000 1.244 51 I HN 0.770 nan 8.210 nan 0.000 0.421 52 D N 8.567 129.070 120.400 0.172 0.000 2.428 52 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 52 D C -2.017 174.318 176.300 0.058 0.000 1.123 52 D CA -2.333 51.771 54.000 0.172 0.000 0.869 52 D CB 1.649 42.585 40.800 0.227 0.000 1.032 52 D HN 0.237 nan 8.370 nan 0.000 0.506 53 P HA 0.034 nan 4.420 nan 0.000 0.234 53 P C 0.862 178.153 177.300 -0.015 0.000 1.167 53 P CA 0.369 63.472 63.100 0.005 0.000 0.763 53 P CB 0.296 31.998 31.700 0.003 0.000 0.835 54 A N 1.193 124.002 122.820 -0.019 0.000 1.930 54 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 54 A C 1.648 179.210 177.584 -0.037 0.000 1.175 54 A CA 1.921 53.944 52.037 -0.023 0.000 0.627 54 A CB -0.979 18.009 19.000 -0.020 0.000 0.815 54 A HN 0.362 nan 8.150 nan 0.000 0.443 55 N N -4.116 114.549 118.700 -0.059 0.000 2.118 55 N HA 0.316 5.056 4.740 -0.000 0.000 0.226 55 N C 0.861 176.135 175.510 -0.394 0.000 1.305 55 N CA 1.018 53.956 53.050 -0.186 0.000 0.890 55 N CB 0.216 38.639 38.487 -0.106 0.000 1.118 55 N HN 0.666 nan 8.380 nan 0.000 0.511 56 G N -0.659 108.015 108.800 -0.211 0.000 2.234 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 56 G C -0.495 174.320 174.900 -0.142 0.000 0.987 56 G CA 0.255 45.246 45.100 -0.182 0.000 0.625 56 G HN 0.322 nan 8.290 nan 0.000 0.532 57 Y N 2.411 122.741 120.300 0.049 0.000 2.610 57 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 57 Y C 1.433 177.341 175.900 0.014 0.000 1.201 57 Y CA 0.533 58.663 58.100 0.049 0.000 1.465 57 Y CB 0.575 39.078 38.460 0.071 0.000 1.283 57 Y HN 0.370 nan 8.280 nan 0.000 0.563 58 T N 1.368 116.013 114.554 0.152 0.000 2.916 58 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 58 T C -0.875 173.749 174.700 -0.127 0.000 1.055 58 T CA -1.301 60.747 62.100 -0.086 0.000 1.009 58 T CB 2.428 71.185 68.868 -0.184 0.000 1.118 58 T HN 0.306 nan 8.240 nan 0.000 0.497 59 K N 0.845 121.044 120.400 -0.335 0.000 2.469 59 K HA 0.537 4.856 4.320 -0.000 0.000 0.254 59 K C -1.771 174.546 176.600 -0.471 0.000 0.939 59 K CA -0.608 55.583 56.287 -0.160 0.000 0.812 59 K CB 2.460 35.027 32.500 0.111 0.000 1.301 59 K HN 0.803 nan 8.250 nan 0.000 0.433 60 Y N -0.424 119.913 120.300 0.062 0.000 2.524 60 Y HA 0.159 4.709 4.550 -0.000 0.000 0.347 60 Y C 0.100 176.103 175.900 0.171 0.000 1.005 60 Y CA -1.032 57.037 58.100 -0.052 0.000 1.025 60 Y CB 1.541 40.004 38.460 0.005 0.000 1.275 60 Y HN 0.502 nan 8.280 nan 0.000 0.460 61 D N 3.362 123.979 120.400 0.361 0.000 2.417 61 D HA 0.081 4.721 4.640 -0.000 0.000 0.250 61 D C -1.810 174.717 176.300 0.378 0.000 1.166 61 D CA -1.597 52.704 54.000 0.502 0.000 0.881 61 D CB 1.615 42.789 40.800 0.622 0.000 1.164 61 D HN 0.248 nan 8.370 nan 0.000 0.467 62 P HA -0.157 nan 4.420 nan 0.000 0.218 62 P C 0.837 178.186 177.300 0.082 0.000 1.146 62 P CA 1.402 64.596 63.100 0.156 0.000 0.813 62 P CB 0.176 31.945 31.700 0.116 0.000 0.778 63 K N -1.978 118.447 120.400 0.041 0.000 2.360 63 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 63 K C 1.032 177.418 176.600 -0.356 0.000 1.046 63 K CA 1.071 57.248 56.287 -0.184 0.000 0.940 63 K CB -0.417 31.894 32.500 -0.316 0.000 0.748 63 K HN 0.245 nan 8.250 nan 0.000 0.465 64 F N 0.273 120.246 119.950 0.038 0.000 2.682 64 F HA 0.137 4.664 4.527 -0.000 0.000 0.308 64 F C 0.667 176.404 175.800 -0.105 0.000 1.093 64 F CA -0.743 57.253 58.000 -0.006 0.000 1.244 64 F CB 0.228 39.244 39.000 0.027 0.000 1.052 64 F HN -0.139 nan 8.300 nan 0.000 0.573 65 Q N 0.795 120.610 119.800 0.026 0.000 2.286 65 Q HA 0.354 4.694 4.340 -0.000 0.000 0.290 65 Q C 1.284 177.218 176.000 -0.109 0.000 1.049 65 Q CA 1.311 57.042 55.803 -0.119 0.000 0.923 65 Q CB 0.533 29.237 28.738 -0.056 0.000 1.183 65 Q HN 0.546 nan 8.270 nan 0.000 0.383 66 G N 3.655 112.355 108.800 -0.167 0.000 2.299 66 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.237 66 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.237 66 G C 0.962 175.808 174.900 -0.089 0.000 1.027 66 G CA 0.576 45.609 45.100 -0.111 0.000 0.619 66 G HN 0.617 nan 8.290 nan 0.000 0.513 67 K N 0.794 121.159 120.400 -0.058 0.000 2.128 67 K HA 0.611 4.931 4.320 -0.000 0.000 0.202 67 K C 1.268 177.841 176.600 -0.046 0.000 1.050 67 K CA 1.221 57.498 56.287 -0.015 0.000 0.966 67 K CB 0.043 32.586 32.500 0.072 0.000 0.759 67 K HN 0.773 nan 8.250 nan 0.000 0.454 68 A N 0.705 123.481 122.820 -0.074 0.000 2.303 68 A HA 0.488 4.808 4.320 -0.000 0.000 0.320 68 A C -1.052 176.422 177.584 -0.184 0.000 1.192 68 A CA -0.563 51.405 52.037 -0.114 0.000 0.821 68 A CB 1.425 20.392 19.000 -0.056 0.000 1.188 68 A HN 0.143 nan 8.150 nan 0.000 0.492 69 T N 3.075 117.561 114.554 -0.113 0.000 2.809 69 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 69 T C -0.442 174.267 174.700 0.015 0.000 0.992 69 T CA 0.026 62.114 62.100 -0.021 0.000 0.957 69 T CB 0.626 69.460 68.868 -0.058 0.000 0.942 69 T HN 0.462 nan 8.240 nan 0.000 0.439 70 I N 3.758 124.423 120.570 0.158 0.000 2.378 70 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 70 I C 0.675 176.849 176.117 0.096 0.000 0.992 70 I CA -0.437 60.897 61.300 0.057 0.000 1.154 70 I CB 1.727 39.751 38.000 0.041 0.000 1.315 70 I HN 0.729 nan 8.210 nan 0.000 0.448 71 T N 2.472 117.101 114.554 0.125 0.000 2.831 71 T HA 0.957 5.307 4.350 -0.000 0.000 0.287 71 T C -0.729 174.108 174.700 0.230 0.000 1.070 71 T CA -0.952 61.230 62.100 0.136 0.000 1.010 71 T CB 2.288 71.204 68.868 0.080 0.000 1.264 71 T HN 0.735 nan 8.240 nan 0.000 0.532 72 A N 0.213 123.152 122.820 0.197 0.000 2.612 72 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 72 A C -2.060 175.620 177.584 0.159 0.000 1.075 72 A CA -0.690 51.462 52.037 0.191 0.000 0.680 72 A CB 1.841 20.894 19.000 0.089 0.000 1.279 72 A HN 0.937 nan 8.150 nan 0.000 0.411 73 D N 0.565 121.054 120.400 0.149 0.000 2.323 73 D HA 0.358 4.998 4.640 -0.000 0.000 0.242 73 D C 1.091 177.414 176.300 0.038 0.000 1.347 73 D CA 0.445 54.510 54.000 0.107 0.000 0.988 73 D CB 1.137 42.049 40.800 0.187 0.000 1.314 73 D HN 0.573 nan 8.370 nan 0.000 0.564 74 T N 0.150 114.707 114.554 0.006 0.000 2.833 74 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 74 T C 1.863 176.545 174.700 -0.030 0.000 1.054 74 T CA 1.474 63.558 62.100 -0.025 0.000 1.135 74 T CB -0.122 68.730 68.868 -0.026 0.000 0.869 74 T HN 0.209 nan 8.240 nan 0.000 0.466 75 S N 2.169 117.862 115.700 -0.012 0.000 2.365 75 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 75 S C 2.128 176.717 174.600 -0.019 0.000 1.039 75 S CA 1.964 60.157 58.200 -0.013 0.000 1.033 75 S CB -0.739 62.460 63.200 -0.002 0.000 0.887 75 S HN 0.845 nan 8.310 nan 0.000 0.447 76 S N 0.103 115.801 115.700 -0.004 0.000 2.577 76 S HA 0.269 4.739 4.470 -0.000 0.000 0.219 76 S C 0.545 175.109 174.600 -0.061 0.000 0.962 76 S CA 0.358 58.550 58.200 -0.013 0.000 0.921 76 S CB -0.345 62.876 63.200 0.035 0.000 0.789 76 S HN 0.543 nan 8.310 nan 0.000 0.497 77 N N 1.063 119.713 118.700 -0.084 0.000 2.725 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 77 N C -1.044 174.355 175.510 -0.185 0.000 1.103 77 N CA 1.295 54.252 53.050 -0.155 0.000 0.707 77 N CB -1.698 36.666 38.487 -0.205 0.000 1.043 77 N HN 0.635 nan 8.380 nan 0.000 0.553 78 T N -0.734 113.727 114.554 -0.156 0.000 2.893 78 T HA 0.843 5.193 4.350 -0.000 0.000 0.291 78 T C -0.146 174.374 174.700 -0.299 0.000 1.028 78 T CA -0.074 61.862 62.100 -0.273 0.000 0.995 78 T CB 2.106 70.747 68.868 -0.379 0.000 1.051 78 T HN 0.320 nan 8.240 nan 0.000 0.470 79 A N 1.871 124.502 122.820 -0.316 0.000 2.356 79 A HA 0.881 5.201 4.320 -0.000 0.000 0.323 79 A C -1.742 175.733 177.584 -0.182 0.000 1.119 79 A CA -0.729 51.237 52.037 -0.118 0.000 0.790 79 A CB 0.899 19.938 19.000 0.065 0.000 1.273 79 A HN 0.801 nan 8.150 nan 0.000 0.452 80 Y N -0.122 120.322 120.300 0.239 0.000 2.499 80 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 80 Y C -0.456 175.293 175.900 -0.251 0.000 0.987 80 Y CA -0.863 57.276 58.100 0.065 0.000 1.044 80 Y CB 2.188 40.630 38.460 -0.030 0.000 1.245 80 Y HN 0.585 nan 8.280 nan 0.000 0.461 81 L N 3.197 124.058 121.223 -0.602 0.000 2.325 81 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 81 L C -0.947 175.610 176.870 -0.522 0.000 1.004 81 L CA -0.599 53.659 54.840 -0.971 0.000 0.823 81 L CB 1.662 42.546 42.059 -1.958 0.000 1.236 81 L HN 0.747 nan 8.230 nan 0.000 0.415 82 Q N 4.904 124.499 119.800 -0.342 0.000 2.333 82 Q HA 0.620 4.960 4.340 -0.000 0.000 0.265 82 Q C -1.812 174.049 176.000 -0.231 0.000 0.989 82 Q CA -0.579 55.078 55.803 -0.242 0.000 0.842 82 Q CB 1.339 29.981 28.738 -0.161 0.000 1.262 82 Q HN 0.786 nan 8.270 nan 0.000 0.451 83 L N 2.891 123.979 121.223 -0.224 0.000 2.307 83 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 83 L C -0.172 176.634 176.870 -0.107 0.000 1.023 83 L CA -0.601 54.137 54.840 -0.170 0.000 0.810 83 L CB 1.826 43.760 42.059 -0.208 0.000 1.231 83 L HN 0.706 nan 8.230 nan 0.000 0.423 84 S N 0.009 115.664 115.700 -0.074 0.000 2.648 84 S HA 0.537 5.007 4.470 -0.000 0.000 0.305 84 S C 0.107 174.687 174.600 -0.034 0.000 1.094 84 S CA -0.652 57.514 58.200 -0.056 0.000 0.983 84 S CB 1.763 64.928 63.200 -0.059 0.000 1.101 84 S HN 0.580 nan 8.310 nan 0.000 0.514 85 S N 0.297 115.980 115.700 -0.028 0.000 3.550 85 S HA -0.130 4.340 4.470 -0.000 0.000 0.372 85 S C 0.266 174.862 174.600 -0.007 0.000 0.966 85 S CA 0.275 58.465 58.200 -0.018 0.000 1.229 85 S CB -2.025 61.163 63.200 -0.019 0.000 0.917 85 S HN 0.645 nan 8.310 nan 0.000 0.496 86 L N 0.825 122.046 121.223 -0.004 0.000 2.506 86 L HA 0.174 4.514 4.340 -0.000 0.000 0.281 86 L C 1.087 177.970 176.870 0.020 0.000 1.228 86 L CA 0.602 55.450 54.840 0.013 0.000 0.850 86 L CB 0.321 42.388 42.059 0.013 0.000 1.110 86 L HN 0.318 nan 8.230 nan 0.000 0.496 87 T N -1.094 113.482 114.554 0.037 0.000 2.838 87 T HA 0.143 4.493 4.350 -0.000 0.000 0.292 87 T C 0.828 175.559 174.700 0.051 0.000 1.113 87 T CA -0.038 62.083 62.100 0.034 0.000 1.008 87 T CB 1.800 70.685 68.868 0.028 0.000 1.259 87 T HN 0.717 nan 8.240 nan 0.000 0.520 88 S N 0.425 116.149 115.700 0.041 0.000 2.400 88 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 88 S C 1.295 175.936 174.600 0.067 0.000 1.025 88 S CA 1.277 59.507 58.200 0.050 0.000 0.993 88 S CB -0.468 62.750 63.200 0.030 0.000 0.808 88 S HN 0.719 nan 8.310 nan 0.000 0.478 89 E N 0.969 121.206 120.200 0.063 0.000 2.358 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 89 E C 0.769 177.439 176.600 0.117 0.000 1.010 89 E CA 0.702 57.146 56.400 0.074 0.000 0.856 89 E CB -0.149 29.582 29.700 0.051 0.000 0.795 89 E HN 0.608 nan 8.360 nan 0.000 0.504 90 D N 0.786 121.269 120.400 0.137 0.000 2.363 90 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 90 D C 0.182 176.629 176.300 0.246 0.000 0.994 90 D CA 0.562 54.692 54.000 0.217 0.000 0.890 90 D CB -0.007 40.897 40.800 0.174 0.000 0.906 90 D HN -0.059 nan 8.370 nan 0.000 0.530 91 T N 1.544 116.199 114.554 0.168 0.000 2.761 91 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 91 T C 0.255 175.028 174.700 0.122 0.000 0.931 91 T CA 0.002 62.197 62.100 0.158 0.000 1.164 91 T CB 0.547 69.492 68.868 0.129 0.000 0.876 91 T HN 0.144 nan 8.240 nan 0.000 0.534 92 A N 3.479 126.364 122.820 0.108 0.000 2.483 92 A HA 0.703 5.023 4.320 -0.000 0.000 0.306 92 A C -1.363 176.151 177.584 -0.116 0.000 1.137 92 A CA -0.745 51.258 52.037 -0.056 0.000 0.626 92 A CB 0.845 19.714 19.000 -0.219 0.000 1.352 92 A HN 0.505 nan 8.150 nan 0.000 0.508 93 V N 0.577 120.364 119.914 -0.211 0.000 2.435 93 V HA 0.557 4.677 4.120 -0.000 0.000 0.290 93 V C -1.325 174.541 176.094 -0.381 0.000 1.030 93 V CA -0.235 61.950 62.300 -0.190 0.000 0.881 93 V CB 0.892 32.655 31.823 -0.100 0.000 0.983 93 V HN 0.657 nan 8.190 nan 0.000 0.445 94 Y N 3.598 123.843 120.300 -0.091 0.000 2.377 94 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 94 Y C -0.542 175.344 175.900 -0.024 0.000 1.011 94 Y CA -0.677 57.471 58.100 0.079 0.000 1.093 94 Y CB 1.649 40.216 38.460 0.178 0.000 1.201 94 Y HN 0.529 nan 8.280 nan 0.000 0.455 95 Y N 1.441 121.990 120.300 0.415 0.000 2.446 95 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 95 Y C -0.065 175.720 175.900 -0.191 0.000 0.984 95 Y CA -1.388 56.825 58.100 0.189 0.000 1.058 95 Y CB 1.464 40.111 38.460 0.312 0.000 1.220 95 Y HN 0.733 nan 8.280 nan 0.000 0.455 96 c N 1.432 119.772 118.600 -0.432 0.000 2.358 96 c HA 0.980 5.550 4.570 -0.000 0.000 0.342 96 c C -0.406 173.361 174.090 -0.539 0.000 1.234 96 c CA -0.952 54.827 56.329 -0.918 0.000 1.969 96 c CB 0.094 41.862 42.510 -1.237 0.000 2.346 96 c HN 0.588 nan 8.230 nan 0.000 0.525 97 V N 3.191 122.772 119.914 -0.555 0.000 2.925 97 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 97 V C -0.355 175.586 176.094 -0.253 0.000 1.104 97 V CA -0.622 61.321 62.300 -0.595 0.000 0.954 97 V CB 1.939 33.109 31.823 -1.088 0.000 1.022 97 V HN 1.143 nan 8.190 nan 0.000 0.427 98 R N 3.017 123.411 120.500 -0.178 0.000 2.740 98 R HA 0.748 5.088 4.340 -0.000 0.000 0.273 98 R C -3.201 173.068 176.300 -0.052 0.000 0.998 98 R CA -1.793 54.288 56.100 -0.032 0.000 0.900 98 R CB 2.309 32.587 30.300 -0.037 0.000 1.223 98 R HN 0.438 nan 8.270 nan 0.000 0.466 99 P HA 0.022 nan 4.420 nan 0.000 0.274 99 P C -0.357 176.853 177.300 -0.149 0.000 1.256 99 P CA -0.604 62.447 63.100 -0.082 0.000 0.795 99 P CB 0.945 32.639 31.700 -0.010 0.000 1.038 100 L N 1.079 122.132 121.223 -0.284 0.000 2.194 100 L HA 0.080 4.420 4.340 -0.000 0.000 0.197 100 L C 1.848 178.486 176.870 -0.387 0.000 1.106 100 L CA 1.896 56.455 54.840 -0.467 0.000 0.785 100 L CB -1.214 40.396 42.059 -0.748 0.000 0.960 100 L HN 0.231 nan 8.230 nan 0.000 0.465 101 Y N -1.341 118.950 120.300 -0.015 0.000 2.569 101 Y HA 0.272 4.822 4.550 -0.000 0.000 0.278 101 Y C 0.575 176.530 175.900 0.091 0.000 1.130 101 Y CA -0.544 57.576 58.100 0.035 0.000 1.280 101 Y CB -0.704 37.773 38.460 0.029 0.000 1.379 101 Y HN 0.117 nan 8.280 nan 0.000 0.508 102 D N 0.293 120.843 120.400 0.249 0.000 2.450 102 D HA -0.123 4.517 4.640 -0.000 0.000 0.247 102 D C 0.674 177.136 176.300 0.269 0.000 1.162 102 D CA 0.400 54.548 54.000 0.247 0.000 0.879 102 D CB 0.438 41.353 40.800 0.192 0.000 1.163 102 D HN 0.100 nan 8.370 nan 0.000 0.472 103 Y N 3.147 123.476 120.300 0.048 0.000 2.207 103 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 103 Y C 1.286 177.119 175.900 -0.111 0.000 1.156 103 Y CA 1.318 59.332 58.100 -0.143 0.000 1.182 103 Y CB -0.405 37.800 38.460 -0.425 0.000 0.979 103 Y HN 0.579 nan 8.280 nan 0.000 0.521 104 Y N -1.285 119.210 120.300 0.324 0.000 2.466 104 Y HA 0.433 4.983 4.550 -0.000 0.000 0.272 104 Y C 1.278 177.236 175.900 0.097 0.000 1.169 104 Y CA -0.179 58.066 58.100 0.241 0.000 1.285 104 Y CB -0.369 38.184 38.460 0.155 0.000 1.078 104 Y HN -0.051 nan 8.280 nan 0.000 0.523 105 A N 0.437 123.360 122.820 0.170 0.000 2.257 105 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 105 A C 0.178 177.724 177.584 -0.063 0.000 1.201 105 A CA -0.429 51.635 52.037 0.045 0.000 0.863 105 A CB 0.470 19.493 19.000 0.038 0.000 1.256 105 A HN 0.161 nan 8.150 nan 0.000 0.506 106 M N 1.178 120.734 119.600 -0.073 0.000 2.353 106 M HA 0.213 4.693 4.480 -0.000 0.000 0.218 106 M C -1.101 175.240 176.300 0.069 0.000 1.044 106 M CA -0.178 55.053 55.300 -0.115 0.000 0.615 106 M CB 0.553 33.101 32.600 -0.088 0.000 1.531 106 M HN 0.722 nan 8.290 nan 0.000 0.378 107 D N 0.145 120.512 120.400 -0.055 0.000 2.394 107 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 107 D C -0.230 176.049 176.300 -0.035 0.000 0.990 107 D CA 1.110 55.047 54.000 -0.104 0.000 0.902 107 D CB 0.679 41.239 40.800 -0.401 0.000 1.038 107 D HN 0.260 nan 8.370 nan 0.000 0.499 108 Y N -0.231 120.097 120.300 0.047 0.000 2.331 108 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 108 Y C -0.447 175.473 175.900 0.033 0.000 0.992 108 Y CA -1.032 57.109 58.100 0.069 0.000 1.121 108 Y CB 0.849 39.243 38.460 -0.110 0.000 1.184 108 Y HN -0.211 nan 8.280 nan 0.000 0.469 109 W N 1.397 122.761 121.300 0.106 0.000 2.666 109 W HA 0.670 5.330 4.660 -0.000 0.000 0.334 109 W C 0.424 176.999 176.519 0.093 0.000 1.051 109 W CA -1.380 56.002 57.345 0.063 0.000 1.224 109 W CB 1.440 30.899 29.460 -0.003 0.000 1.405 109 W HN 0.706 nan 8.180 nan 0.000 0.513 110 G N 1.670 110.624 108.800 0.258 0.000 2.634 110 G HA2 0.163 4.123 3.960 -0.000 0.000 0.255 110 G HA3 0.163 4.123 3.960 -0.000 0.000 0.255 110 G C 0.751 175.841 174.900 0.316 0.000 1.205 110 G CA -0.359 44.857 45.100 0.193 0.000 0.884 110 G HN 0.549 nan 8.290 nan 0.000 0.549 111 Q N -0.058 119.862 119.800 0.200 0.000 2.435 111 Q HA 0.216 4.556 4.340 -0.000 0.000 0.207 111 Q C 0.815 176.912 176.000 0.163 0.000 0.956 111 Q CA 1.032 56.955 55.803 0.199 0.000 0.917 111 Q CB -0.328 28.477 28.738 0.111 0.000 0.997 111 Q HN 1.838 nan 8.270 nan 0.000 0.497 112 G N -0.008 108.804 108.800 0.021 0.000 2.712 112 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G C -0.975 173.836 174.900 -0.148 0.000 1.181 112 G CA -0.285 44.580 45.100 -0.392 0.000 0.762 112 G HN 0.181 nan 8.290 nan 0.000 0.641 113 T N 1.072 115.559 114.554 -0.113 0.000 2.890 113 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 113 T C 0.314 175.059 174.700 0.076 0.000 0.993 113 T CA 0.296 62.416 62.100 0.033 0.000 0.979 113 T CB 1.485 70.424 68.868 0.118 0.000 0.967 113 T HN 1.338 nan 8.240 nan 0.000 0.441 114 S N 3.049 118.780 115.700 0.051 0.000 2.510 114 S HA 0.432 4.902 4.470 -0.000 0.000 0.279 114 S C -0.063 174.612 174.600 0.125 0.000 1.284 114 S CA -0.423 57.823 58.200 0.077 0.000 1.059 114 S CB 0.085 63.310 63.200 0.043 0.000 0.901 114 S HN 0.482 nan 8.310 nan 0.000 0.491 115 V N 5.606 125.637 119.914 0.195 0.000 2.409 115 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 115 V C -0.017 176.177 176.094 0.167 0.000 1.020 115 V CA -0.613 61.798 62.300 0.185 0.000 0.848 115 V CB 1.863 33.838 31.823 0.253 0.000 0.990 115 V HN 0.956 nan 8.190 nan 0.000 0.430 116 T N 4.517 119.154 114.554 0.138 0.000 2.815 116 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 116 T C -0.415 174.386 174.700 0.167 0.000 1.000 116 T CA -0.353 61.843 62.100 0.160 0.000 0.958 116 T CB 1.465 70.431 68.868 0.164 0.000 0.944 116 T HN 0.314 nan 8.240 nan 0.000 0.442 117 V N 3.363 123.369 119.914 0.154 0.000 2.328 117 V HA 0.731 4.851 4.120 -0.000 0.000 0.278 117 V C 0.083 176.246 176.094 0.116 0.000 1.021 117 V CA -0.379 61.994 62.300 0.121 0.000 0.838 117 V CB 1.141 33.017 31.823 0.089 0.000 0.999 117 V HN 0.892 nan 8.190 nan 0.000 0.447 118 S N 2.760 118.528 115.700 0.113 0.000 2.550 118 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 118 S C 0.664 175.222 174.600 -0.071 0.000 1.145 118 S CA -0.332 57.882 58.200 0.024 0.000 0.852 118 S CB 2.416 65.661 63.200 0.074 0.000 1.119 118 S HN 0.549 nan 8.310 nan 0.000 0.465 119 S N 1.541 117.154 115.700 -0.146 0.000 2.558 119 S HA 0.327 4.797 4.470 -0.000 0.000 0.217 119 S C 0.839 175.282 174.600 -0.262 0.000 0.975 119 S CA 0.319 58.429 58.200 -0.151 0.000 0.912 119 S CB -0.174 62.958 63.200 -0.113 0.000 0.776 119 S HN 0.922 nan 8.310 nan 0.000 0.526 120 A N 2.379 124.890 122.820 -0.515 0.000 2.531 120 A HA 0.263 4.583 4.320 -0.000 0.000 0.236 120 A C 0.474 177.719 177.584 -0.565 0.000 1.062 120 A CA 0.226 51.823 52.037 -0.735 0.000 0.760 120 A CB 0.263 18.378 19.000 -1.473 0.000 0.995 120 A HN 0.089 nan 8.150 nan 0.000 0.501 121 K N 1.067 121.307 120.400 -0.266 0.000 2.087 121 K HA 0.327 4.647 4.320 -0.000 0.000 0.255 121 K C 0.061 176.737 176.600 0.126 0.000 0.988 121 K CA -0.278 55.982 56.287 -0.045 0.000 0.915 121 K CB 0.800 33.295 32.500 -0.009 0.000 1.043 121 K HN 0.669 nan 8.250 nan 0.000 0.457 122 T N 2.591 117.290 114.554 0.242 0.000 2.751 122 T HA 0.078 4.428 4.350 -0.000 0.000 0.279 122 T C -0.138 174.725 174.700 0.271 0.000 0.941 122 T CA 0.477 62.783 62.100 0.343 0.000 1.192 122 T CB -0.279 68.731 68.868 0.237 0.000 0.883 122 T HN 0.302 nan 8.240 nan 0.000 0.534 123 T N 3.204 117.952 114.554 0.324 0.000 2.807 123 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 123 T C 0.374 175.182 174.700 0.181 0.000 0.993 123 T CA -0.758 61.466 62.100 0.207 0.000 0.970 123 T CB 1.515 70.470 68.868 0.146 0.000 0.950 123 T HN 0.667 nan 8.240 nan 0.000 0.441 124 A N 4.577 127.474 122.820 0.128 0.000 2.407 124 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 124 A C -2.377 175.186 177.584 -0.035 0.000 1.082 124 A CA -1.240 50.830 52.037 0.055 0.000 0.785 124 A CB -0.372 18.674 19.000 0.077 0.000 1.020 124 A HN 0.512 nan 8.150 nan 0.000 0.489 125 P HA 0.298 nan 4.420 nan 0.000 0.284 125 P C -0.561 176.665 177.300 -0.124 0.000 1.253 125 P CA -0.267 62.779 63.100 -0.089 0.000 0.800 125 P CB 1.132 32.698 31.700 -0.223 0.000 0.961 126 S N 1.081 116.689 115.700 -0.152 0.000 2.545 126 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 126 S C 0.026 174.293 174.600 -0.555 0.000 1.299 126 S CA -0.446 57.547 58.200 -0.345 0.000 1.048 126 S CB 0.305 63.278 63.200 -0.379 0.000 0.938 126 S HN 0.191 nan 8.310 nan 0.000 0.496 127 V N 4.435 124.006 119.914 -0.570 0.000 2.407 127 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 127 V C -1.479 174.393 176.094 -0.369 0.000 1.018 127 V CA -0.721 61.323 62.300 -0.426 0.000 0.842 127 V CB 0.605 32.297 31.823 -0.219 0.000 0.996 127 V HN 0.766 nan 8.190 nan 0.000 0.426 128 Y N 5.282 125.595 120.300 0.022 0.000 2.335 128 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 128 Y C -2.324 173.606 175.900 0.050 0.000 0.977 128 Y CA -3.575 54.547 58.100 0.036 0.000 1.114 128 Y CB 1.469 39.952 38.460 0.038 0.000 1.182 128 Y HN 0.443 nan 8.280 nan 0.000 0.463 129 P HA 0.208 nan 4.420 nan 0.000 0.271 129 P C -0.807 176.589 177.300 0.160 0.000 1.216 129 P CA -0.011 63.195 63.100 0.177 0.000 0.776 129 P CB 0.741 32.541 31.700 0.167 0.000 0.881 130 L N 2.152 123.460 121.223 0.140 0.000 2.353 130 L HA 0.624 4.964 4.340 -0.000 0.000 0.270 130 L C 0.168 177.054 176.870 0.026 0.000 1.003 130 L CA -0.664 54.231 54.840 0.090 0.000 0.862 130 L CB 1.267 43.382 42.059 0.093 0.000 1.221 130 L HN 0.355 nan 8.230 nan 0.000 0.430 131 A N 4.462 127.309 122.820 0.044 0.000 2.320 131 A HA 0.925 5.245 4.320 -0.000 0.000 0.334 131 A C -2.360 175.247 177.584 0.037 0.000 1.147 131 A CA -1.456 50.595 52.037 0.022 0.000 0.820 131 A CB 0.644 19.766 19.000 0.203 0.000 1.218 131 A HN 0.401 nan 8.150 nan 0.000 0.482 132 P HA 0.166 nan 4.420 nan 0.000 0.273 132 P C 0.902 178.249 177.300 0.078 0.000 1.252 132 P CA -0.404 62.725 63.100 0.049 0.000 0.809 132 P CB 0.296 32.043 31.700 0.078 0.000 1.017 133 V N -1.552 118.398 119.914 0.060 0.000 2.284 133 V HA 0.030 4.150 4.120 -0.000 0.000 0.236 133 V C 1.006 177.136 176.094 0.061 0.000 1.044 133 V CA 1.343 63.675 62.300 0.052 0.000 1.019 133 V CB -0.392 31.452 31.823 0.034 0.000 0.657 133 V HN 0.654 nan 8.190 nan 0.000 0.465 139 G N 1.185 110.002 108.800 0.028 0.000 2.514 139 G HA2 0.381 4.341 3.960 -0.000 0.000 0.245 139 G HA3 0.381 4.341 3.960 -0.000 0.000 0.245 139 G C 1.204 176.119 174.900 0.025 0.000 1.488 139 G CA 0.714 45.828 45.100 0.022 0.000 1.063 139 G HN 0.791 nan 8.290 nan 0.000 0.557 140 S N -1.984 113.728 115.700 0.020 0.000 2.524 140 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 140 S C 0.707 175.319 174.600 0.020 0.000 0.986 140 S CA 0.183 58.395 58.200 0.020 0.000 0.911 140 S CB 0.205 63.413 63.200 0.014 0.000 0.805 140 S HN 0.304 nan 8.310 nan 0.000 0.501 141 S N 0.720 116.430 115.700 0.017 0.000 2.532 141 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 141 S C -1.034 173.572 174.600 0.010 0.000 1.083 141 S CA -0.623 57.582 58.200 0.009 0.000 1.025 141 S CB 1.973 65.172 63.200 -0.000 0.000 1.056 141 S HN 0.315 nan 8.310 nan 0.000 0.494 142 V N 2.157 122.069 119.914 -0.004 0.000 2.876 142 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 142 V C -1.132 174.903 176.094 -0.097 0.000 1.085 142 V CA -0.160 62.128 62.300 -0.019 0.000 0.945 142 V CB 2.419 34.267 31.823 0.041 0.000 1.017 142 V HN 0.937 nan 8.190 nan 0.000 0.428 143 T N 7.087 121.563 114.554 -0.129 0.000 2.879 143 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 143 T C -0.681 173.866 174.700 -0.255 0.000 0.993 143 T CA -0.285 61.711 62.100 -0.174 0.000 0.975 143 T CB 1.134 69.950 68.868 -0.086 0.000 0.981 143 T HN 0.554 nan 8.240 nan 0.000 0.439 144 L N 1.495 122.499 121.223 -0.365 0.000 2.298 144 L HA 0.997 5.337 4.340 -0.000 0.000 0.268 144 L C 0.639 177.387 176.870 -0.203 0.000 1.010 144 L CA -1.128 53.483 54.840 -0.381 0.000 0.812 144 L CB 1.825 43.511 42.059 -0.622 0.000 1.331 144 L HN 0.794 nan 8.230 nan 0.000 0.450 145 G N -1.086 107.703 108.800 -0.018 0.000 2.695 145 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 145 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 145 G C -2.279 172.851 174.900 0.383 0.000 1.410 145 G CA -0.358 44.861 45.100 0.199 0.000 0.844 145 G HN 0.638 nan 8.290 nan 0.000 0.478 146 c N 0.376 119.195 118.600 0.366 0.000 2.608 146 c HA 0.750 5.320 4.570 -0.000 0.000 0.325 146 c C -1.455 172.719 174.090 0.140 0.000 1.147 146 c CA -0.679 55.773 56.329 0.205 0.000 1.359 146 c CB 0.668 43.180 42.510 0.004 0.000 1.912 146 c HN 0.852 nan 8.230 nan 0.000 0.466 147 L N 6.769 128.059 121.223 0.112 0.000 2.343 147 L HA 0.767 5.107 4.340 -0.000 0.000 0.278 147 L C -0.894 175.993 176.870 0.030 0.000 0.996 147 L CA -0.069 54.841 54.840 0.118 0.000 0.831 147 L CB 1.676 43.856 42.059 0.202 0.000 1.232 147 L HN 0.504 nan 8.230 nan 0.000 0.413 148 V N 5.437 125.375 119.914 0.040 0.000 2.313 148 V HA 0.497 4.617 4.120 -0.000 0.000 0.278 148 V C -0.068 176.101 176.094 0.125 0.000 1.017 148 V CA -0.643 61.657 62.300 0.001 0.000 0.823 148 V CB 1.057 32.863 31.823 -0.028 0.000 1.010 148 V HN 0.729 nan 8.190 nan 0.000 0.443 149 K N 2.972 123.402 120.400 0.050 0.000 2.345 149 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 149 K C 0.603 177.266 176.600 0.106 0.000 0.934 149 K CA 0.112 56.464 56.287 0.108 0.000 0.801 149 K CB 1.680 34.259 32.500 0.132 0.000 1.137 149 K HN 0.931 nan 8.250 nan 0.000 0.424 150 G N 3.267 112.122 108.800 0.091 0.000 2.248 150 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 150 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 150 G C -0.769 174.184 174.900 0.088 0.000 1.085 150 G CA 0.663 45.793 45.100 0.049 0.000 0.845 150 G HN 0.626 nan 8.290 nan 0.000 0.494 151 Y N -1.905 118.413 120.300 0.029 0.000 2.534 151 Y HA 0.887 5.437 4.550 -0.000 0.000 0.329 151 Y C -0.357 175.691 175.900 0.247 0.000 1.154 151 Y CA -2.807 55.271 58.100 -0.036 0.000 1.192 151 Y CB 1.550 39.797 38.460 -0.355 0.000 1.275 151 Y HN 0.487 nan 8.280 nan 0.000 0.491 152 F N 2.598 122.687 119.950 0.232 0.000 2.669 152 F HA 0.591 5.118 4.527 0.000 0.000 0.315 152 F C -3.079 172.979 175.800 0.430 0.000 1.109 152 F CA -2.036 56.165 58.000 0.335 0.000 1.028 152 F CB 2.119 41.227 39.000 0.180 0.000 1.287 152 F HN 0.417 nan 8.300 nan 0.000 0.452 153 P HA 0.312 nan 4.420 nan 0.000 0.310 153 P C -0.992 176.260 177.300 -0.079 0.000 1.309 153 P CA -0.308 62.327 63.100 -0.774 0.000 0.769 153 P CB 0.842 32.013 31.700 -0.882 0.000 1.327 154 E N -0.052 119.941 120.200 -0.346 0.000 2.410 154 E HA 0.172 4.522 4.350 -0.000 0.000 0.255 154 E C -1.837 174.707 176.600 -0.094 0.000 1.194 154 E CA -0.970 55.333 56.400 -0.162 0.000 0.955 154 E CB -0.586 28.878 29.700 -0.392 0.000 0.988 154 E HN 0.445 nan 8.360 nan 0.000 0.461 155 P HA 0.287 nan 4.420 nan 0.000 0.309 155 P C -1.161 176.119 177.300 -0.033 0.000 1.302 155 P CA -0.589 62.490 63.100 -0.035 0.000 0.835 155 P CB 0.845 32.507 31.700 -0.064 0.000 1.324 156 V N -4.374 115.470 119.914 -0.117 0.000 3.074 156 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 156 V C -0.635 175.378 176.094 -0.134 0.000 1.117 156 V CA -0.810 61.377 62.300 -0.189 0.000 1.014 156 V CB 1.286 32.847 31.823 -0.437 0.000 1.057 156 V HN 0.765 nan 8.190 nan 0.000 0.438 157 T N 0.875 115.349 114.554 -0.134 0.000 2.809 157 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 157 T C -0.937 173.677 174.700 -0.143 0.000 0.992 157 T CA -0.382 61.651 62.100 -0.112 0.000 0.957 157 T CB 1.226 70.041 68.868 -0.090 0.000 0.942 157 T HN 1.042 nan 8.240 nan 0.000 0.439 158 L N 4.272 125.411 121.223 -0.141 0.000 2.325 158 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 158 L C -0.113 176.629 176.870 -0.214 0.000 1.004 158 L CA -0.133 54.579 54.840 -0.213 0.000 0.823 158 L CB 1.659 43.600 42.059 -0.196 0.000 1.236 158 L HN 1.143 nan 8.230 nan 0.000 0.415 159 T N -0.546 113.826 114.554 -0.303 0.000 2.865 159 T HA 0.602 4.952 4.350 -0.000 0.000 0.294 159 T C -1.360 173.104 174.700 -0.394 0.000 1.119 159 T CA -0.689 61.280 62.100 -0.218 0.000 1.007 159 T CB 1.170 69.989 68.868 -0.082 0.000 1.225 159 T HN 0.486 nan 8.240 nan 0.000 0.515 160 W N 0.588 121.878 121.300 -0.018 0.000 2.632 160 W HA 0.558 5.218 4.660 -0.000 0.000 0.328 160 W C 0.188 176.704 176.519 -0.005 0.000 1.044 160 W CA -0.573 56.764 57.345 -0.012 0.000 1.225 160 W CB 0.910 30.359 29.460 -0.019 0.000 1.396 160 W HN 0.786 nan 8.180 nan 0.000 0.499 161 N N 1.639 120.471 118.700 0.220 0.000 2.701 161 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 161 N C -0.187 175.370 175.510 0.078 0.000 1.046 161 N CA 1.840 54.969 53.050 0.132 0.000 0.733 161 N CB -1.563 37.006 38.487 0.136 0.000 0.973 161 N HN 0.547 nan 8.380 nan 0.000 0.541 162 S N -2.431 113.296 115.700 0.044 0.000 3.766 162 S HA -0.054 4.416 4.470 -0.000 0.000 0.416 162 S C 1.328 175.943 174.600 0.025 0.000 0.902 162 S CA 1.523 59.732 58.200 0.014 0.000 1.283 162 S CB -1.550 61.657 63.200 0.011 0.000 0.891 162 S HN 1.401 nan 8.310 nan 0.000 0.556 163 G N 0.067 108.888 108.800 0.035 0.000 2.302 163 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.263 163 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.263 163 G C 1.194 176.125 174.900 0.051 0.000 0.995 163 G CA 1.362 46.484 45.100 0.038 0.000 0.622 163 G HN 1.239 nan 8.290 nan 0.000 0.538 164 S N -0.748 114.987 115.700 0.058 0.000 2.351 164 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 164 S C 1.247 175.883 174.600 0.060 0.000 1.035 164 S CA 1.530 59.762 58.200 0.053 0.000 1.031 164 S CB -0.187 63.047 63.200 0.057 0.000 0.928 164 S HN 1.109 nan 8.310 nan 0.000 0.433 165 L N 2.242 123.521 121.223 0.094 0.000 2.325 165 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 165 L C 0.607 177.536 176.870 0.097 0.000 1.089 165 L CA 0.519 55.406 54.840 0.078 0.000 0.836 165 L CB 0.888 42.996 42.059 0.082 0.000 1.184 165 L HN 0.372 nan 8.230 nan 0.000 0.444 166 S N 1.064 116.787 115.700 0.039 0.000 2.930 166 S HA 0.204 4.674 4.470 -0.000 0.000 0.253 166 S C 0.796 175.385 174.600 -0.019 0.000 1.083 166 S CA 0.163 58.384 58.200 0.035 0.000 0.836 166 S CB -0.243 62.971 63.200 0.023 0.000 0.814 166 S HN 0.556 nan 8.310 nan 0.000 0.467 167 S N 0.789 116.464 115.700 -0.042 0.000 2.592 167 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 167 S C 1.188 175.720 174.600 -0.114 0.000 1.326 167 S CA 0.646 58.802 58.200 -0.073 0.000 1.024 167 S CB 0.194 63.361 63.200 -0.056 0.000 0.921 167 S HN 1.638 nan 8.310 nan 0.000 0.527 168 G N 1.551 110.260 108.800 -0.151 0.000 2.176 168 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 168 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 168 G C -0.139 174.613 174.900 -0.246 0.000 1.024 168 G CA 0.247 45.236 45.100 -0.185 0.000 0.755 168 G HN 0.865 nan 8.290 nan 0.000 0.507 169 V N 1.150 120.901 119.914 -0.272 0.000 2.581 169 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 169 V C -0.179 175.714 176.094 -0.336 0.000 1.041 169 V CA -0.996 61.177 62.300 -0.212 0.000 0.907 169 V CB 1.930 33.731 31.823 -0.037 0.000 0.994 169 V HN 0.362 nan 8.190 nan 0.000 0.442 170 H N 1.791 120.833 119.070 -0.048 0.000 2.906 170 H HA 0.406 4.962 4.556 -0.000 0.000 0.324 170 H C -0.700 174.520 175.328 -0.181 0.000 0.973 170 H CA -0.331 55.595 56.048 -0.204 0.000 1.321 170 H CB 2.015 31.593 29.762 -0.307 0.000 1.535 170 H HN 0.540 nan 8.280 nan 0.000 0.518 171 T N 5.277 119.787 114.554 -0.074 0.000 2.756 171 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 171 T C 0.249 174.894 174.700 -0.092 0.000 0.985 171 T CA -0.460 61.652 62.100 0.020 0.000 0.955 171 T CB 0.063 68.967 68.868 0.060 0.000 0.930 171 T HN 0.182 nan 8.240 nan 0.000 0.451 172 F N 3.784 123.799 119.950 0.108 0.000 2.382 172 F HA 0.410 4.937 4.527 0.000 0.000 0.331 172 F C -1.631 174.215 175.800 0.077 0.000 1.121 172 F CA -2.406 55.643 58.000 0.082 0.000 1.183 172 F CB 0.111 39.153 39.000 0.069 0.000 1.207 172 F HN 0.332 nan 8.300 nan 0.000 0.555 173 P HA 0.139 nan 4.420 nan 0.000 0.269 173 P C -0.929 176.479 177.300 0.179 0.000 1.215 173 P CA -0.350 62.846 63.100 0.159 0.000 0.780 173 P CB 0.439 32.217 31.700 0.130 0.000 0.898 174 A N 2.205 125.118 122.820 0.156 0.000 2.445 174 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 174 A C -0.165 177.542 177.584 0.205 0.000 1.075 174 A CA 0.004 52.157 52.037 0.194 0.000 0.777 174 A CB -0.038 19.055 19.000 0.156 0.000 1.013 174 A HN 0.367 nan 8.150 nan 0.000 0.493 175 V N 2.069 122.106 119.914 0.205 0.000 2.914 175 V HA 0.340 4.460 4.120 -0.000 0.000 0.314 175 V C -0.547 175.609 176.094 0.103 0.000 1.084 175 V CA -0.732 61.661 62.300 0.155 0.000 0.963 175 V CB 1.770 33.644 31.823 0.086 0.000 1.025 175 V HN 0.790 nan 8.190 nan 0.000 0.432 176 L N 3.449 124.674 121.223 0.004 0.000 2.334 176 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 176 L C 0.075 176.854 176.870 -0.152 0.000 1.108 176 L CA 0.039 54.748 54.840 -0.219 0.000 0.875 176 L CB 0.582 42.503 42.059 -0.230 0.000 1.246 176 L HN 0.806 nan 8.230 nan 0.000 0.439 177 Q N 3.761 123.468 119.800 -0.156 0.000 2.314 177 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 177 Q C 0.939 176.866 176.000 -0.122 0.000 0.975 177 Q CA 0.747 56.489 55.803 -0.101 0.000 0.933 177 Q CB 0.713 29.413 28.738 -0.063 0.000 1.195 177 Q HN 0.912 nan 8.270 nan 0.000 0.426 178 S N 3.203 118.847 115.700 -0.095 0.000 4.155 178 S HA -0.323 4.147 4.470 -0.000 0.000 0.539 178 S C 0.470 174.988 174.600 -0.137 0.000 1.841 178 S CA 1.477 59.620 58.200 -0.096 0.000 4.215 178 S CB -1.497 61.656 63.200 -0.079 0.000 0.531 178 S HN 0.760 nan 8.310 nan 0.000 0.461 179 D N 2.205 122.511 120.400 -0.157 0.000 2.501 179 D HA 0.567 5.207 4.640 -0.000 0.000 0.226 179 D C -0.106 176.046 176.300 -0.246 0.000 1.198 179 D CA 0.128 54.002 54.000 -0.210 0.000 0.830 179 D CB 0.245 40.915 40.800 -0.217 0.000 1.014 179 D HN 0.392 nan 8.370 nan 0.000 0.496 180 L N -0.145 120.929 121.223 -0.248 0.000 2.350 180 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 180 L C -0.986 175.651 176.870 -0.389 0.000 1.015 180 L CA -1.055 53.657 54.840 -0.214 0.000 0.821 180 L CB 1.871 43.869 42.059 -0.103 0.000 1.370 180 L HN -0.176 nan 8.230 nan 0.000 0.416 181 Y N -0.419 119.673 120.300 -0.346 0.000 2.457 181 Y HA 0.580 5.130 4.550 0.000 0.000 0.333 181 Y C 0.176 175.794 175.900 -0.469 0.000 1.119 181 Y CA -0.401 57.375 58.100 -0.540 0.000 1.143 181 Y CB 2.281 40.111 38.460 -1.050 0.000 1.230 181 Y HN 0.351 nan 8.280 nan 0.000 0.469 182 T N 4.057 118.613 114.554 0.003 0.000 2.916 182 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 182 T C -1.614 173.215 174.700 0.215 0.000 1.031 182 T CA -0.681 61.500 62.100 0.135 0.000 0.993 182 T CB 1.290 70.209 68.868 0.084 0.000 1.045 182 T HN 0.590 nan 8.240 nan 0.000 0.454 183 L N 2.223 123.608 121.223 0.269 0.000 2.424 183 L HA 0.909 5.249 4.340 -0.000 0.000 0.258 183 L C -0.972 176.009 176.870 0.184 0.000 0.995 183 L CA -0.428 54.553 54.840 0.235 0.000 0.821 183 L CB 2.088 44.309 42.059 0.270 0.000 1.383 183 L HN 0.835 nan 8.230 nan 0.000 0.410 184 S N 1.293 117.117 115.700 0.206 0.000 2.651 184 S HA 0.840 5.310 4.470 -0.000 0.000 0.279 184 S C -1.013 173.795 174.600 0.347 0.000 1.148 184 S CA -0.581 57.746 58.200 0.210 0.000 0.837 184 S CB 1.764 65.047 63.200 0.139 0.000 1.138 184 S HN 0.816 nan 8.310 nan 0.000 0.478 185 S N 0.500 116.415 115.700 0.358 0.000 2.546 185 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 185 S C -0.685 174.209 174.600 0.490 0.000 1.140 185 S CA -0.234 58.240 58.200 0.457 0.000 0.920 185 S CB 1.258 64.699 63.200 0.401 0.000 1.083 185 S HN 1.514 nan 8.310 nan 0.000 0.476 186 S N 2.555 118.504 115.700 0.414 0.000 2.718 186 S HA 0.915 5.385 4.470 -0.000 0.000 0.300 186 S C -0.572 174.011 174.600 -0.028 0.000 1.117 186 S CA -0.677 57.645 58.200 0.203 0.000 1.002 186 S CB 1.560 64.898 63.200 0.230 0.000 1.092 186 S HN 1.540 nan 8.310 nan 0.000 0.542 187 V N 0.595 120.345 119.914 -0.273 0.000 2.950 187 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 187 V C -1.525 174.362 176.094 -0.345 0.000 1.297 187 V CA -0.146 61.882 62.300 -0.454 0.000 0.962 187 V CB 1.989 33.186 31.823 -1.044 0.000 1.081 187 V HN 1.159 nan 8.190 nan 0.000 0.432 188 T N 6.184 120.594 114.554 -0.240 0.000 2.809 188 T HA 0.736 5.086 4.350 -0.000 0.000 0.284 188 T C -0.290 174.325 174.700 -0.143 0.000 0.992 188 T CA -0.096 61.906 62.100 -0.164 0.000 0.957 188 T CB 1.367 70.185 68.868 -0.083 0.000 0.942 188 T HN 1.220 nan 8.240 nan 0.000 0.439 189 V N 0.552 120.393 119.914 -0.122 0.000 3.165 189 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 189 V C 0.205 176.284 176.094 -0.024 0.000 1.281 189 V CA -1.140 61.118 62.300 -0.070 0.000 1.056 189 V CB 1.248 33.034 31.823 -0.061 0.000 1.178 189 V HN 0.860 nan 8.190 nan 0.000 0.475 190 T N -2.318 112.239 114.554 0.005 0.000 2.934 190 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 190 T C 0.895 175.630 174.700 0.058 0.000 1.005 190 T CA 0.238 62.352 62.100 0.024 0.000 1.041 190 T CB 1.234 70.113 68.868 0.018 0.000 1.042 190 T HN 0.763 nan 8.240 nan 0.000 0.505 191 S N 0.930 116.665 115.700 0.060 0.000 2.442 191 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 191 S C 1.997 176.640 174.600 0.072 0.000 1.007 191 S CA 1.056 59.306 58.200 0.084 0.000 0.965 191 S CB -0.505 62.731 63.200 0.061 0.000 0.773 191 S HN 0.949 nan 8.310 nan 0.000 0.504 192 S N 0.227 115.957 115.700 0.051 0.000 2.631 192 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 192 S C 1.073 175.701 174.600 0.046 0.000 0.958 192 S CA 0.169 58.390 58.200 0.036 0.000 0.920 192 S CB -0.163 63.051 63.200 0.023 0.000 0.776 192 S HN 0.359 nan 8.310 nan 0.000 0.517 193 T N -0.268 114.335 114.554 0.082 0.000 2.978 193 T HA 0.264 4.614 4.350 -0.000 0.000 0.248 193 T C -0.579 174.236 174.700 0.191 0.000 1.018 193 T CA -0.108 62.054 62.100 0.104 0.000 1.026 193 T CB 0.113 69.034 68.868 0.088 0.000 1.032 193 T HN 0.625 nan 8.240 nan 0.000 0.485 194 W N 1.856 123.148 121.300 -0.015 0.000 3.256 194 W HA 0.452 5.112 4.660 -0.000 0.000 0.324 194 W C -2.763 173.753 176.519 -0.006 0.000 1.196 194 W CA -1.966 55.373 57.345 -0.010 0.000 1.206 194 W CB 1.692 31.140 29.460 -0.021 0.000 1.385 194 W HN -0.213 nan 8.180 nan 0.000 0.522 195 P HA -0.021 nan 4.420 nan 0.000 0.255 195 P C 1.187 178.160 177.300 -0.544 0.000 1.301 195 P CA 0.888 63.182 63.100 -1.343 0.000 0.817 195 P CB 0.143 31.024 31.700 -1.365 0.000 1.259 196 S N -1.560 113.999 115.700 -0.234 0.000 2.419 196 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 196 S C 0.886 175.450 174.600 -0.060 0.000 1.019 196 S CA 0.835 58.966 58.200 -0.115 0.000 0.982 196 S CB -0.686 62.485 63.200 -0.048 0.000 0.789 196 S HN 0.285 nan 8.310 nan 0.000 0.490 197 Q N 0.516 120.315 119.800 -0.001 0.000 2.377 197 Q HA 0.528 4.868 4.340 -0.000 0.000 0.271 197 Q C -1.207 174.882 176.000 0.148 0.000 1.077 197 Q CA -0.483 55.359 55.803 0.066 0.000 0.820 197 Q CB 1.985 30.776 28.738 0.088 0.000 1.347 197 Q HN 0.188 nan 8.270 nan 0.000 0.444 198 S N 2.302 118.079 115.700 0.129 0.000 2.430 198 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 198 S C -0.364 174.370 174.600 0.223 0.000 1.186 198 S CA -0.385 57.919 58.200 0.173 0.000 1.060 198 S CB -0.318 62.949 63.200 0.112 0.000 0.966 198 S HN 0.394 nan 8.310 nan 0.000 0.501 199 I N 5.012 125.774 120.570 0.321 0.000 2.336 199 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 199 I C 0.145 176.447 176.117 0.309 0.000 0.991 199 I CA -0.303 61.159 61.300 0.269 0.000 1.227 199 I CB 1.938 40.022 38.000 0.140 0.000 1.366 199 I HN 0.460 nan 8.210 nan 0.000 0.466 200 T N 4.754 119.498 114.554 0.316 0.000 2.876 200 T HA 0.241 4.591 4.350 -0.000 0.000 0.289 200 T C -0.967 173.837 174.700 0.172 0.000 1.014 200 T CA -0.374 61.865 62.100 0.232 0.000 0.986 200 T CB 1.791 70.735 68.868 0.127 0.000 1.021 200 T HN 0.599 nan 8.240 nan 0.000 0.458 201 c N 3.656 122.228 118.600 -0.048 0.000 2.307 201 c HA 0.573 5.143 4.570 -0.000 0.000 0.340 201 c C -0.209 173.688 174.090 -0.322 0.000 1.275 201 c CA -0.670 55.366 56.329 -0.489 0.000 1.811 201 c CB -1.356 40.843 42.510 -0.518 0.000 2.372 201 c HN 0.940 nan 8.230 nan 0.000 0.531 202 N N 4.047 122.520 118.700 -0.379 0.000 2.524 202 N HA 0.518 5.258 4.740 -0.000 0.000 0.261 202 N C -1.392 173.970 175.510 -0.247 0.000 0.998 202 N CA -0.465 52.446 53.050 -0.232 0.000 0.915 202 N CB 1.752 40.145 38.487 -0.157 0.000 1.187 202 N HN 0.427 nan 8.380 nan 0.000 0.507 203 V N 1.525 121.315 119.914 -0.207 0.000 2.409 203 V HA 0.745 4.865 4.120 -0.000 0.000 0.291 203 V C -0.320 175.687 176.094 -0.146 0.000 1.020 203 V CA -0.723 61.456 62.300 -0.201 0.000 0.848 203 V CB 1.306 32.994 31.823 -0.224 0.000 0.990 203 V HN 0.721 nan 8.190 nan 0.000 0.430 204 A N 3.332 126.074 122.820 -0.130 0.000 2.318 204 A HA 0.644 4.964 4.320 -0.000 0.000 0.317 204 A C -0.460 177.093 177.584 -0.053 0.000 1.159 204 A CA -0.458 51.529 52.037 -0.083 0.000 0.799 204 A CB 0.572 19.524 19.000 -0.079 0.000 1.194 204 A HN 0.968 nan 8.150 nan 0.000 0.479 205 H N 4.792 123.775 119.070 -0.145 0.000 2.418 205 H HA 0.259 4.815 4.556 -0.000 0.000 0.238 205 H C -2.147 173.134 175.328 -0.078 0.000 1.403 205 H CA -1.867 54.098 56.048 -0.140 0.000 1.419 205 H CB 1.118 30.794 29.762 -0.142 0.000 1.463 205 H HN 0.387 nan 8.280 nan 0.000 0.515 206 P HA -0.205 nan 4.420 nan 0.000 0.217 206 P C 1.454 178.595 177.300 -0.265 0.000 1.151 206 P CA 1.876 64.857 63.100 -0.197 0.000 0.849 206 P CB 0.213 31.820 31.700 -0.155 0.000 0.787 207 A N -0.012 122.517 122.820 -0.485 0.000 1.883 207 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 207 A C 2.236 179.686 177.584 -0.222 0.000 1.186 207 A CA 2.530 54.340 52.037 -0.378 0.000 0.624 207 A CB -1.482 17.245 19.000 -0.456 0.000 0.822 207 A HN 0.373 nan 8.150 nan 0.000 0.444 208 S N -1.649 113.913 115.700 -0.229 0.000 2.577 208 S HA 0.254 4.724 4.470 -0.000 0.000 0.219 208 S C 0.471 175.084 174.600 0.021 0.000 0.962 208 S CA 0.739 58.967 58.200 0.048 0.000 0.921 208 S CB -0.508 62.864 63.200 0.287 0.000 0.789 208 S HN 0.818 nan 8.310 nan 0.000 0.497 209 S N 1.526 117.199 115.700 -0.046 0.000 3.608 209 S HA -0.115 4.355 4.470 -0.000 0.000 0.382 209 S C 0.191 174.791 174.600 0.000 0.000 0.945 209 S CA 0.874 59.057 58.200 -0.029 0.000 1.256 209 S CB -2.428 60.761 63.200 -0.019 0.000 0.913 209 S HN 1.192 nan 8.310 nan 0.000 0.518 210 T N -1.779 112.784 114.554 0.015 0.000 2.900 210 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 210 T C -0.851 173.847 174.700 -0.004 0.000 1.044 210 T CA -1.065 61.046 62.100 0.017 0.000 0.995 210 T CB 2.130 71.023 68.868 0.041 0.000 1.072 210 T HN 0.185 nan 8.240 nan 0.000 0.473 211 K N 2.387 122.775 120.400 -0.020 0.000 2.992 211 K HA 0.405 4.725 4.320 -0.000 0.000 0.178 211 K C -0.584 175.989 176.600 -0.045 0.000 1.122 211 K CA -0.521 55.742 56.287 -0.040 0.000 0.926 211 K CB 1.462 33.939 32.500 -0.039 0.000 1.121 211 K HN 0.512 nan 8.250 nan 0.000 0.610 212 V N 1.756 121.637 119.914 -0.055 0.000 3.096 212 V HA 0.045 4.165 4.120 -0.000 0.000 0.306 212 V C 0.165 176.218 176.094 -0.069 0.000 1.088 212 V CA 0.042 62.309 62.300 -0.055 0.000 1.129 212 V CB 0.697 32.480 31.823 -0.067 0.000 1.014 212 V HN 0.633 nan 8.190 nan 0.000 0.486 213 D N 1.912 122.283 120.400 -0.050 0.000 2.896 213 D HA 0.454 5.094 4.640 -0.000 0.000 0.241 213 D C -1.015 175.272 176.300 -0.022 0.000 1.188 213 D CA -0.886 53.084 54.000 -0.051 0.000 0.879 213 D CB 1.627 42.407 40.800 -0.035 0.000 1.553 213 D HN 0.217 nan 8.370 nan 0.000 0.515 214 K N 1.690 122.076 120.400 -0.023 0.000 2.463 214 K HA 0.324 4.644 4.320 -0.000 0.000 0.255 214 K C -0.498 176.146 176.600 0.074 0.000 0.942 214 K CA -0.665 55.638 56.287 0.027 0.000 0.814 214 K CB 2.837 35.351 32.500 0.024 0.000 1.122 214 K HN 0.514 nan 8.250 nan 0.000 0.425 215 K N 3.640 124.105 120.400 0.109 0.000 2.174 215 K HA 0.278 4.598 4.320 -0.000 0.000 0.275 215 K C -0.054 176.673 176.600 0.212 0.000 1.015 215 K CA -0.613 55.774 56.287 0.167 0.000 0.933 215 K CB 0.662 33.254 32.500 0.152 0.000 1.025 215 K HN 0.358 nan 8.250 nan 0.000 0.463 216 I N 4.077 124.819 120.570 0.286 0.000 2.416 216 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 216 I C 0.100 176.528 176.117 0.518 0.000 1.051 216 I CA -0.043 61.450 61.300 0.321 0.000 1.375 216 I CB 0.848 38.947 38.000 0.164 0.000 1.407 216 I HN 0.628 nan 8.210 nan 0.000 0.516 217 E N 7.045 127.503 120.200 0.429 0.000 2.238 217 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 217 E C -2.295 174.525 176.600 0.368 0.000 0.887 217 E CA -1.847 54.759 56.400 0.343 0.000 0.769 217 E CB 1.663 31.467 29.700 0.173 0.000 1.187 217 E HN 0.275 nan 8.360 nan 0.000 0.416 218 P HA 0.145 nan 4.420 nan 0.000 0.273 218 P C -0.163 177.214 177.300 0.129 0.000 1.258 218 P CA -0.042 63.153 63.100 0.157 0.000 0.802 218 P CB 0.750 32.378 31.700 -0.120 0.000 1.040 219 R N 0.000 120.565 120.500 0.109 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.145 56.100 0.074 0.000 0.921 219 R CB 0.000 30.348 30.300 0.079 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535