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 1bvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.078 176.094 -0.027 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.847 31.823 0.040 0.000 1.184 2 L N 2.954 124.147 121.223 -0.050 0.000 2.325 2 L HA 0.729 -1.736 4.340 -11.341 0.000 0.279 2 L C 0.859 177.690 176.870 -0.066 0.000 1.054 2 L CA 0.324 55.023 54.840 -0.236 0.000 0.804 2 L CB 1.877 43.422 42.059 -0.858 0.000 1.200 2 L HN 0.934 nan 8.230 nan 0.000 0.436 3 S N 0.309 115.963 115.700 -0.076 0.000 2.600 3 S HA 0.127 -2.207 4.470 -11.341 0.000 0.265 3 S C 0.989 175.656 174.600 0.113 0.000 1.325 3 S CA -0.272 57.943 58.200 0.024 0.000 1.002 3 S CB 0.918 64.115 63.200 -0.006 0.000 0.921 3 S HN 0.652 nan 8.310 nan 0.000 0.554 4 E N 1.730 122.029 120.200 0.165 0.000 2.118 4 E HA -0.038 -2.493 4.350 -11.341 0.000 0.195 4 E C 2.010 178.705 176.600 0.159 0.000 0.992 4 E CA 1.953 58.485 56.400 0.219 0.000 0.804 4 E CB -1.171 28.605 29.700 0.128 0.000 0.741 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.342 109.187 108.800 0.075 0.000 2.418 5 G HA2 -0.291 -3.135 3.960 -11.341 0.000 0.217 5 G HA3 -0.291 -3.135 3.960 -11.341 0.000 0.217 5 G C 1.478 176.389 174.900 0.018 0.000 1.158 5 G CA 0.849 45.973 45.100 0.039 0.000 0.771 5 G HN 0.368 nan 8.290 nan 0.000 0.545 6 E N -0.366 119.809 120.200 -0.042 0.000 2.077 6 E HA -0.153 -2.608 4.350 -11.341 0.000 0.193 6 E C 2.220 178.738 176.600 -0.137 0.000 0.989 6 E CA 0.816 57.135 56.400 -0.134 0.000 0.800 6 E CB -0.232 29.320 29.700 -0.247 0.000 0.746 6 E HN 0.699 nan 8.360 nan 0.000 0.452 7 W N 1.274 122.584 121.300 0.017 0.000 2.342 7 W HA -0.206 -2.352 4.660 -11.344 0.000 0.297 7 W C 2.522 179.065 176.519 0.041 0.000 1.213 7 W CA 0.486 57.845 57.345 0.023 0.000 1.251 7 W CB 0.049 29.514 29.460 0.009 0.000 1.136 7 W HN 0.079 nan 8.180 nan 0.000 0.526 8 Q N 0.064 120.007 119.800 0.239 0.000 2.230 8 Q HA -0.082 -2.547 4.340 -11.341 0.000 0.202 8 Q C 2.179 178.278 176.000 0.166 0.000 0.963 8 Q CA 1.081 56.994 55.803 0.184 0.000 0.866 8 Q CB -0.771 28.044 28.738 0.128 0.000 0.931 8 Q HN 0.465 nan 8.270 nan 0.000 0.452 9 L N -0.487 120.800 121.223 0.106 0.000 2.046 9 L HA -0.154 -2.619 4.340 -11.341 0.000 0.208 9 L C 2.376 179.360 176.870 0.190 0.000 1.077 9 L CA 0.762 55.660 54.840 0.097 0.000 0.747 9 L CB -0.628 41.436 42.059 0.009 0.000 0.896 9 L HN 0.011 nan 8.230 nan 0.000 0.432 10 V N 0.300 120.320 119.914 0.178 0.000 2.261 10 V HA -0.294 -2.979 4.120 -11.341 0.000 0.246 10 V C 2.357 178.639 176.094 0.312 0.000 1.047 10 V CA 1.779 64.227 62.300 0.246 0.000 1.015 10 V CB -0.371 31.575 31.823 0.204 0.000 0.642 10 V HN 0.357 nan 8.190 nan 0.000 0.446 11 L N -0.803 120.592 121.223 0.288 0.000 2.217 11 L HA -0.141 -2.605 4.340 -11.341 0.000 0.211 11 L C 2.555 179.571 176.870 0.243 0.000 1.107 11 L CA 1.340 56.341 54.840 0.268 0.000 0.783 11 L CB -0.815 41.366 42.059 0.204 0.000 0.919 11 L HN 0.495 nan 8.230 nan 0.000 0.442 12 H N 0.218 119.372 119.070 0.140 0.000 2.357 12 H HA -0.098 -2.347 4.556 -11.341 0.000 0.301 12 H C 2.114 177.472 175.328 0.051 0.000 1.082 12 H CA 1.837 57.935 56.048 0.084 0.000 1.342 12 H CB 0.399 30.203 29.762 0.070 0.000 1.389 12 H HN 0.125 nan 8.280 nan 0.000 0.511 13 V N 0.317 120.352 119.914 0.202 0.000 2.548 13 V HA -0.210 -2.894 4.120 -11.341 0.000 0.249 13 V C 2.448 178.484 176.094 -0.096 0.000 1.055 13 V CA 1.288 63.608 62.300 0.034 0.000 1.065 13 V CB -0.682 31.271 31.823 0.217 0.000 0.681 13 V HN 0.549 nan 8.190 nan 0.000 0.462 14 W N 0.765 122.023 121.300 -0.069 0.000 2.425 14 W HA -0.151 -2.301 4.660 -11.350 0.000 0.277 14 W C 2.382 178.810 176.519 -0.152 0.000 1.231 14 W CA 1.433 58.715 57.345 -0.105 0.000 1.248 14 W CB -0.011 29.428 29.460 -0.035 0.000 1.117 14 W HN 0.333 nan 8.180 nan 0.000 0.568 15 A N 0.461 123.233 122.820 -0.081 0.000 2.015 15 A HA -0.194 -2.679 4.320 -11.341 0.000 0.219 15 A C 1.946 179.371 177.584 -0.265 0.000 1.163 15 A CA 1.510 53.459 52.037 -0.147 0.000 0.646 15 A CB -0.496 18.420 19.000 -0.140 0.000 0.806 15 A HN 0.270 nan 8.150 nan 0.000 0.448 16 K N -0.479 119.701 120.400 -0.367 0.000 2.116 16 K HA 0.015 -2.469 4.320 -11.341 0.000 0.203 16 K C 1.815 178.146 176.600 -0.450 0.000 1.052 16 K CA 1.066 57.122 56.287 -0.385 0.000 0.952 16 K CB -0.253 31.884 32.500 -0.604 0.000 0.729 16 K HN 0.291 nan 8.250 nan 0.000 0.446 17 V N 2.244 121.693 119.914 -0.775 0.000 2.287 17 V HA -0.246 -2.930 4.120 -11.341 0.000 0.248 17 V C 1.869 177.510 176.094 -0.754 0.000 1.053 17 V CA 1.817 63.369 62.300 -1.246 0.000 1.027 17 V CB -0.410 30.380 31.823 -1.720 0.000 0.646 17 V HN 0.341 nan 8.190 nan 0.000 0.447 18 E N -0.086 119.788 120.200 -0.544 0.000 2.409 18 E HA -0.075 -2.529 4.350 -11.341 0.000 0.198 18 E C 2.033 178.536 176.600 -0.161 0.000 1.024 18 E CA 0.828 57.065 56.400 -0.273 0.000 0.861 18 E CB -0.154 29.461 29.700 -0.142 0.000 0.788 18 E HN 0.623 nan 8.360 nan 0.000 0.521 19 A N 1.013 123.740 122.820 -0.154 0.000 2.208 19 A HA -0.057 -2.541 4.320 -11.341 0.000 0.209 19 A C 0.730 178.300 177.584 -0.024 0.000 1.161 19 A CA 0.488 52.483 52.037 -0.070 0.000 0.782 19 A CB 0.460 19.429 19.000 -0.051 0.000 0.816 19 A HN 0.034 nan 8.150 nan 0.000 0.477 20 D N -1.106 119.290 120.400 -0.007 0.000 2.934 20 D HA 0.206 -1.959 4.640 -11.341 0.000 0.249 20 D C 0.671 177.029 176.300 0.097 0.000 1.293 20 D CA -0.173 53.865 54.000 0.064 0.000 0.812 20 D CB 0.230 41.094 40.800 0.107 0.000 1.439 20 D HN -0.125 nan 8.370 nan 0.000 0.555 21 V N 1.207 121.109 119.914 -0.020 0.000 2.343 21 V HA -0.166 -2.851 4.120 -11.341 0.000 0.247 21 V C 2.584 178.677 176.094 -0.002 0.000 1.051 21 V CA 2.258 64.527 62.300 -0.051 0.000 1.036 21 V CB -0.566 31.226 31.823 -0.050 0.000 0.654 21 V HN 0.529 nan 8.190 nan 0.000 0.451 22 A N 0.447 123.265 122.820 -0.004 0.000 1.930 22 A HA -0.021 -2.505 4.320 -11.341 0.000 0.217 22 A C 2.403 179.971 177.584 -0.026 0.000 1.175 22 A CA 1.770 53.796 52.037 -0.018 0.000 0.627 22 A CB -1.101 17.885 19.000 -0.023 0.000 0.815 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 G N -1.383 107.404 108.800 -0.022 0.000 2.404 23 G HA2 -0.218 -3.063 3.960 -11.341 0.000 0.215 23 G HA3 -0.218 -3.063 3.960 -11.341 0.000 0.215 23 G C 1.524 176.356 174.900 -0.113 0.000 1.174 23 G CA 0.998 46.051 45.100 -0.078 0.000 0.780 23 G HN 0.689 nan 8.290 nan 0.000 0.537 24 H N 0.550 119.552 119.070 -0.114 0.000 2.353 24 H HA -0.074 -2.324 4.556 -11.344 0.000 0.300 24 H C 2.926 178.188 175.328 -0.110 0.000 1.090 24 H CA 1.212 57.181 56.048 -0.130 0.000 1.327 24 H CB -0.347 29.306 29.762 -0.183 0.000 1.383 24 H HN 0.401 nan 8.280 nan 0.000 0.508 25 G N 0.513 109.324 108.800 0.018 0.000 2.418 25 G HA2 -0.246 -3.090 3.960 -11.341 0.000 0.217 25 G HA3 -0.246 -3.090 3.960 -11.341 0.000 0.217 25 G C 1.628 176.490 174.900 -0.063 0.000 1.158 25 G CA 0.444 45.527 45.100 -0.028 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 Q N 0.009 119.767 119.800 -0.069 0.000 2.079 26 Q HA -0.072 -2.537 4.340 -11.341 0.000 0.200 26 Q C 2.241 178.189 176.000 -0.085 0.000 0.974 26 Q CA 1.309 57.062 55.803 -0.083 0.000 0.840 26 Q CB -0.057 28.634 28.738 -0.078 0.000 0.898 26 Q HN 0.310 nan 8.270 nan 0.000 0.430 27 D N 0.653 121.000 120.400 -0.088 0.000 2.097 27 D HA -0.139 -2.303 4.640 -11.341 0.000 0.195 27 D C 1.790 178.048 176.300 -0.070 0.000 0.989 27 D CA 1.016 54.966 54.000 -0.084 0.000 0.827 27 D CB -0.143 40.589 40.800 -0.114 0.000 0.966 27 D HN 0.215 nan 8.370 nan 0.000 0.456 28 I N 0.337 120.869 120.570 -0.062 0.000 2.179 28 I HA -0.231 -2.865 4.170 -11.341 0.000 0.242 28 I C 2.345 178.371 176.117 -0.151 0.000 1.088 28 I CA 0.774 62.040 61.300 -0.057 0.000 1.357 28 I CB -0.120 37.869 38.000 -0.018 0.000 1.051 28 I HN -0.010 nan 8.210 nan 0.000 0.409 29 L N 0.090 121.181 121.223 -0.221 0.000 2.093 29 L HA -0.172 -2.637 4.340 -11.341 0.000 0.208 29 L C 2.483 179.033 176.870 -0.533 0.000 1.085 29 L CA 1.263 55.797 54.840 -0.510 0.000 0.755 29 L CB -0.381 41.441 42.059 -0.395 0.000 0.904 29 L HN 0.225 nan 8.230 nan 0.000 0.435 30 I N -0.333 120.124 120.570 -0.187 0.000 2.252 30 I HA -0.279 -2.913 4.170 -11.341 0.000 0.245 30 I C 2.799 178.876 176.117 -0.067 0.000 1.102 30 I CA 0.894 62.170 61.300 -0.040 0.000 1.385 30 I CB -0.202 37.788 38.000 -0.017 0.000 1.064 30 I HN 0.211 nan 8.210 nan 0.000 0.414 31 R N 1.369 121.805 120.500 -0.106 0.000 2.083 31 R HA -0.210 -2.675 4.340 -11.341 0.000 0.237 31 R C 2.172 178.409 176.300 -0.104 0.000 1.137 31 R CA 1.691 57.726 56.100 -0.109 0.000 0.951 31 R CB -0.773 29.468 30.300 -0.098 0.000 0.851 31 R HN 0.268 nan 8.270 nan 0.000 0.434 32 L N -0.365 120.769 121.223 -0.149 0.000 2.017 32 L HA -0.053 -2.518 4.340 -11.341 0.000 0.208 32 L C 1.813 178.692 176.870 0.015 0.000 1.073 32 L CA 1.811 56.596 54.840 -0.092 0.000 0.745 32 L CB -0.679 41.245 42.059 -0.225 0.000 0.894 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 F N 0.263 120.232 119.950 0.031 0.000 2.234 33 F HA -0.095 -2.444 4.527 -11.460 0.000 0.299 33 F C 2.367 178.149 175.800 -0.030 0.000 1.087 33 F CA 1.103 59.114 58.000 0.020 0.000 1.340 33 F CB -0.922 38.102 39.000 0.041 0.000 1.031 33 F HN 0.152 nan 8.300 nan 0.000 0.500 34 K N -0.552 119.912 120.400 0.107 0.000 2.137 34 K HA -0.004 -2.489 4.320 -11.341 0.000 0.202 34 K C 2.170 178.708 176.600 -0.104 0.000 1.052 34 K CA 1.139 57.428 56.287 0.004 0.000 0.961 34 K CB -0.233 32.256 32.500 -0.019 0.000 0.741 34 K HN 0.041 nan 8.250 nan 0.000 0.452 35 S N 0.087 115.679 115.700 -0.180 0.000 2.383 35 S HA -0.060 -2.395 4.470 -11.341 0.000 0.227 35 S C 0.501 174.634 174.600 -0.777 0.000 1.026 35 S CA 0.854 58.792 58.200 -0.437 0.000 0.981 35 S CB -0.036 62.905 63.200 -0.431 0.000 0.818 35 S HN 0.317 nan 8.310 nan 0.000 0.472 36 H N -0.533 118.434 119.070 -0.173 0.000 2.429 36 H HA 0.252 -1.999 4.556 -11.345 0.000 0.231 36 H C -2.376 172.914 175.328 -0.064 0.000 1.416 36 H CA -1.594 54.313 56.048 -0.236 0.000 1.443 36 H CB 0.913 30.358 29.762 -0.528 0.000 1.591 36 H HN 0.141 nan 8.280 nan 0.000 0.507 37 P HA -0.223 nan 4.420 nan 0.000 0.216 37 P C 1.839 179.168 177.300 0.049 0.000 1.150 37 P CA 1.313 64.442 63.100 0.048 0.000 0.843 37 P CB 0.423 32.127 31.700 0.008 0.000 0.787 38 E N 0.039 120.274 120.200 0.059 0.000 2.209 38 E HA -0.210 -2.665 4.350 -11.341 0.000 0.196 38 E C 1.498 178.136 176.600 0.063 0.000 0.993 38 E CA 2.180 58.628 56.400 0.079 0.000 0.819 38 E CB -1.780 28.012 29.700 0.153 0.000 0.745 38 E HN 0.337 nan 8.360 nan 0.000 0.477 39 T N -0.321 114.226 114.554 -0.011 0.000 2.881 39 T HA -0.142 -2.597 4.350 -11.341 0.000 0.270 39 T C 1.951 176.778 174.700 0.212 0.000 1.068 39 T CA 1.115 63.187 62.100 -0.047 0.000 1.131 39 T CB -0.410 68.455 68.868 -0.005 0.000 0.871 39 T HN 0.148 nan 8.240 nan 0.000 0.479 40 L N 1.528 122.793 121.223 0.069 0.000 2.275 40 L HA 0.109 -2.356 4.340 -11.341 0.000 0.215 40 L C 2.317 179.114 176.870 -0.122 0.000 1.119 40 L CA 1.473 56.159 54.840 -0.257 0.000 0.790 40 L CB -0.734 41.004 42.059 -0.535 0.000 0.919 40 L HN 0.323 nan 8.230 nan 0.000 0.443 41 E N -0.747 119.407 120.200 -0.076 0.000 2.265 41 E HA -0.191 -2.646 4.350 -11.341 0.000 0.196 41 E C 1.535 178.045 176.600 -0.151 0.000 0.996 41 E CA 0.553 56.891 56.400 -0.103 0.000 0.832 41 E CB -0.039 29.638 29.700 -0.039 0.000 0.756 41 E HN 0.355 nan 8.360 nan 0.000 0.491 42 K N 0.185 120.467 120.400 -0.195 0.000 2.504 42 K HA -0.019 -2.503 4.320 -11.341 0.000 0.195 42 K C -0.114 176.035 176.600 -0.752 0.000 1.036 42 K CA 0.531 56.551 56.287 -0.446 0.000 0.984 42 K CB 0.043 32.218 32.500 -0.543 0.000 0.788 42 K HN 0.091 nan 8.250 nan 0.000 0.488 43 F N 1.163 120.857 119.950 -0.426 0.000 2.307 43 F HA 0.174 4.573 4.527 -0.213 0.000 0.369 43 F C 0.873 176.349 175.800 -0.540 0.000 1.076 43 F CA -0.860 56.737 58.000 -0.671 0.000 1.149 43 F CB 1.143 39.287 39.000 -1.427 0.000 1.410 43 F HN -0.182 nan 8.300 nan 0.000 0.481 44 D N 1.100 121.377 120.400 -0.205 0.000 2.264 44 D HA -0.086 -2.251 4.640 -11.341 0.000 0.208 44 D C 2.008 178.287 176.300 -0.035 0.000 0.966 44 D CA 1.042 54.979 54.000 -0.106 0.000 0.864 44 D CB 0.094 40.858 40.800 -0.061 0.000 0.933 44 D HN 0.490 nan 8.370 nan 0.000 0.499 45 R N -0.400 120.083 120.500 -0.029 0.000 2.236 45 R HA 0.001 -2.464 4.340 -11.341 0.000 0.208 45 R C 0.703 177.133 176.300 0.217 0.000 1.036 45 R CA 0.597 56.765 56.100 0.114 0.000 1.001 45 R CB 0.110 30.539 30.300 0.214 0.000 0.896 45 R HN 0.291 nan 8.270 nan 0.000 0.464 46 F N -1.660 118.325 119.950 0.057 0.000 2.875 46 F HA 0.296 -1.928 4.527 -11.252 0.000 0.334 46 F C 0.704 176.471 175.800 -0.055 0.000 1.228 46 F CA -1.038 56.970 58.000 0.012 0.000 1.094 46 F CB -0.171 38.812 39.000 -0.029 0.000 1.239 46 F HN -0.260 nan 8.300 nan 0.000 0.509 47 K N -0.347 119.970 120.400 -0.137 0.000 2.442 47 K HA -0.042 -2.527 4.320 -11.341 0.000 0.198 47 K C 0.571 177.009 176.600 -0.270 0.000 1.042 47 K CA 1.305 57.438 56.287 -0.255 0.000 0.958 47 K CB -0.607 31.698 32.500 -0.324 0.000 0.766 47 K HN 0.491 nan 8.250 nan 0.000 0.474 48 H N 0.810 119.875 119.070 -0.008 0.000 2.539 48 H HA 0.190 -2.055 4.556 -11.334 0.000 0.267 48 H C 0.426 175.758 175.328 0.007 0.000 0.982 48 H CA -0.061 55.985 56.048 -0.002 0.000 1.146 48 H CB 0.138 29.904 29.762 0.006 0.000 1.382 48 H HN 0.111 nan 8.280 nan 0.000 0.577 49 L N 1.109 122.388 121.223 0.093 0.000 2.456 49 L HA -0.010 -2.475 4.340 -11.341 0.000 0.272 49 L C 1.090 177.979 176.870 0.031 0.000 1.189 49 L CA 0.632 55.513 54.840 0.069 0.000 0.846 49 L CB 0.824 42.926 42.059 0.072 0.000 1.111 49 L HN 0.111 nan 8.230 nan 0.000 0.475 50 K N -0.190 120.230 120.400 0.032 0.000 2.556 50 K HA 0.108 -2.376 4.320 -11.341 0.000 0.201 50 K C 0.411 177.023 176.600 0.021 0.000 1.423 50 K CA 0.119 56.419 56.287 0.021 0.000 1.010 50 K CB 0.810 33.323 32.500 0.023 0.000 1.409 50 K HN 0.776 nan 8.250 nan 0.000 0.538 51 T N -0.995 113.571 114.554 0.020 0.000 2.927 51 T HA 0.213 -2.242 4.350 -11.341 0.000 0.281 51 T C 1.034 175.744 174.700 0.016 0.000 0.998 51 T CA -0.641 61.468 62.100 0.014 0.000 1.019 51 T CB 2.221 71.094 68.868 0.009 0.000 1.061 51 T HN 0.138 nan 8.240 nan 0.000 0.518 52 E N 0.561 120.768 120.200 0.010 0.000 2.110 52 E HA -0.120 -2.575 4.350 -11.341 0.000 0.193 52 E C 2.276 178.875 176.600 -0.001 0.000 0.988 52 E CA 1.209 57.613 56.400 0.007 0.000 0.804 52 E CB -0.573 29.125 29.700 -0.002 0.000 0.745 52 E HN 0.802 nan 8.360 nan 0.000 0.458 53 A N 0.976 123.794 122.820 -0.003 0.000 1.933 53 A HA -0.231 -2.716 4.320 -11.341 0.000 0.218 53 A C 1.907 179.487 177.584 -0.007 0.000 1.175 53 A CA 1.683 53.715 52.037 -0.008 0.000 0.628 53 A CB -0.479 18.517 19.000 -0.007 0.000 0.814 53 A HN 0.332 nan 8.150 nan 0.000 0.444 54 E N -0.691 119.510 120.200 0.001 0.000 2.106 54 E HA -0.141 -2.596 4.350 -11.341 0.000 0.192 54 E C 2.067 178.663 176.600 -0.006 0.000 0.984 54 E CA 1.268 57.670 56.400 0.003 0.000 0.806 54 E CB -0.259 29.451 29.700 0.017 0.000 0.750 54 E HN 0.662 nan 8.360 nan 0.000 0.458 55 M N 0.530 120.130 119.600 -0.000 0.000 2.132 55 M HA -0.124 -2.449 4.480 -11.341 0.000 0.263 55 M C 2.072 178.347 176.300 -0.041 0.000 1.065 55 M CA 1.108 56.402 55.300 -0.009 0.000 1.122 55 M CB -0.009 32.614 32.600 0.039 0.000 1.365 55 M HN -0.112 nan 8.290 nan 0.000 0.411 56 K N 0.252 120.634 120.400 -0.031 0.000 2.148 56 K HA 0.008 -2.476 4.320 -11.341 0.000 0.204 56 K C 1.888 178.461 176.600 -0.046 0.000 1.050 56 K CA 1.372 57.634 56.287 -0.042 0.000 0.942 56 K CB -0.293 32.187 32.500 -0.034 0.000 0.724 56 K HN 0.298 nan 8.250 nan 0.000 0.446 57 A N 0.952 123.750 122.820 -0.037 0.000 2.123 57 A HA -0.011 -2.496 4.320 -11.341 0.000 0.214 57 A C 1.254 178.813 177.584 -0.043 0.000 1.152 57 A CA 0.209 52.226 52.037 -0.034 0.000 0.728 57 A CB -0.035 18.952 19.000 -0.021 0.000 0.814 57 A HN 0.178 nan 8.150 nan 0.000 0.464 58 S N -0.083 115.578 115.700 -0.064 0.000 2.510 58 S HA 0.166 -2.169 4.470 -11.341 0.000 0.279 58 S C 0.976 175.512 174.600 -0.106 0.000 1.284 58 S CA 0.034 58.183 58.200 -0.086 0.000 1.059 58 S CB 0.890 64.006 63.200 -0.139 0.000 0.901 58 S HN 0.441 nan 8.310 nan 0.000 0.491 59 E N 3.716 123.877 120.200 -0.064 0.000 2.107 59 E HA -0.095 -2.550 4.350 -11.341 0.000 0.191 59 E C 1.159 177.720 176.600 -0.064 0.000 0.982 59 E CA 1.652 58.022 56.400 -0.049 0.000 0.809 59 E CB -0.103 29.589 29.700 -0.013 0.000 0.756 59 E HN 0.778 nan 8.360 nan 0.000 0.459 60 D N 0.124 120.485 120.400 -0.066 0.000 2.117 60 D HA -0.159 -2.323 4.640 -11.341 0.000 0.197 60 D C 2.060 178.170 176.300 -0.317 0.000 0.987 60 D CA 0.865 54.840 54.000 -0.043 0.000 0.829 60 D CB -0.174 40.712 40.800 0.144 0.000 0.961 60 D HN 0.250 nan 8.370 nan 0.000 0.460 61 L N 0.953 121.766 121.223 -0.683 0.000 2.056 61 L HA -0.150 -2.615 4.340 -11.341 0.000 0.207 61 L C 2.392 179.068 176.870 -0.323 0.000 1.078 61 L CA 1.375 55.690 54.840 -0.874 0.000 0.749 61 L CB -0.100 41.519 42.059 -0.733 0.000 0.901 61 L HN -0.126 nan 8.230 nan 0.000 0.433 62 K N -0.026 120.255 120.400 -0.198 0.000 2.032 62 K HA -0.247 -2.732 4.320 -11.341 0.000 0.209 62 K C 2.122 178.688 176.600 -0.058 0.000 1.048 62 K CA 1.781 58.006 56.287 -0.104 0.000 0.927 62 K CB -0.013 32.441 32.500 -0.077 0.000 0.712 62 K HN 0.288 nan 8.250 nan 0.000 0.441 63 K N -0.795 119.587 120.400 -0.029 0.000 2.097 63 K HA -0.193 -2.678 4.320 -11.341 0.000 0.206 63 K C 2.192 178.832 176.600 0.067 0.000 1.049 63 K CA 1.591 57.894 56.287 0.027 0.000 0.933 63 K CB -0.265 32.270 32.500 0.060 0.000 0.717 63 K HN 0.273 nan 8.250 nan 0.000 0.442 64 H N 0.179 119.255 119.070 0.010 0.000 2.389 64 H HA -0.019 -2.135 4.556 -11.120 0.000 0.299 64 H C 1.976 177.333 175.328 0.048 0.000 1.081 64 H CA 1.729 57.827 56.048 0.083 0.000 1.345 64 H CB -0.413 29.440 29.762 0.151 0.000 1.393 64 H HN 0.237 nan 8.280 nan 0.000 0.520 65 G N -0.259 108.481 108.800 -0.100 0.000 2.440 65 G HA2 -0.228 -3.073 3.960 -11.341 0.000 0.218 65 G HA3 -0.228 -3.073 3.960 -11.341 0.000 0.218 65 G C 1.821 176.667 174.900 -0.090 0.000 1.154 65 G CA 1.166 46.197 45.100 -0.114 0.000 0.767 65 G HN 0.380 nan 8.290 nan 0.000 0.552 66 V N 0.822 120.702 119.914 -0.056 0.000 2.358 66 V HA -0.162 -2.846 4.120 -11.341 0.000 0.246 66 V C 3.144 179.225 176.094 -0.021 0.000 1.047 66 V CA 2.284 64.570 62.300 -0.023 0.000 1.035 66 V CB -0.839 30.980 31.823 -0.006 0.000 0.658 66 V HN 0.380 nan 8.190 nan 0.000 0.452 67 T N 0.097 114.624 114.554 -0.045 0.000 2.684 67 T HA -0.188 -2.642 4.350 -11.341 0.000 0.267 67 T C 1.966 176.638 174.700 -0.047 0.000 1.036 67 T CA 1.762 63.848 62.100 -0.024 0.000 1.148 67 T CB -0.273 68.600 68.868 0.009 0.000 0.863 67 T HN 0.272 nan 8.240 nan 0.000 0.436 68 V N 1.456 121.281 119.914 -0.149 0.000 2.255 68 V HA -0.139 -2.824 4.120 -11.341 0.000 0.247 68 V C 2.466 178.564 176.094 0.007 0.000 1.051 68 V CA 1.646 63.899 62.300 -0.079 0.000 1.018 68 V CB -0.620 31.135 31.823 -0.114 0.000 0.641 68 V HN 0.446 nan 8.190 nan 0.000 0.445 69 L N -0.768 120.483 121.223 0.046 0.000 2.240 69 L HA -0.094 -2.559 4.340 -11.341 0.000 0.211 69 L C 2.577 179.563 176.870 0.194 0.000 1.106 69 L CA 1.370 56.321 54.840 0.184 0.000 0.793 69 L CB -0.892 41.255 42.059 0.147 0.000 0.927 69 L HN 0.353 nan 8.230 nan 0.000 0.446 70 T N 0.270 114.882 114.554 0.097 0.000 2.708 70 T HA -0.193 -2.648 4.350 -11.341 0.000 0.266 70 T C 2.043 176.771 174.700 0.047 0.000 1.037 70 T CA 1.544 63.693 62.100 0.082 0.000 1.146 70 T CB -0.181 68.717 68.868 0.051 0.000 0.865 70 T HN 0.446 nan 8.240 nan 0.000 0.435 71 A N 1.018 123.849 122.820 0.019 0.000 1.898 71 A HA 0.044 -2.441 4.320 -11.341 0.000 0.216 71 A C 2.225 179.746 177.584 -0.104 0.000 1.181 71 A CA 1.106 53.130 52.037 -0.021 0.000 0.620 71 A CB -0.740 18.258 19.000 -0.004 0.000 0.819 71 A HN 0.390 nan 8.150 nan 0.000 0.442 72 L N 0.166 121.306 121.223 -0.139 0.000 2.093 72 L HA 0.029 -2.436 4.340 -11.341 0.000 0.208 72 L C 2.347 178.920 176.870 -0.495 0.000 1.085 72 L CA 2.111 56.751 54.840 -0.333 0.000 0.755 72 L CB -1.057 40.826 42.059 -0.293 0.000 0.904 72 L HN 0.298 nan 8.230 nan 0.000 0.435 73 G N -1.057 107.533 108.800 -0.351 0.000 2.418 73 G HA2 -0.244 -3.089 3.960 -11.341 0.000 0.217 73 G HA3 -0.244 -3.089 3.960 -11.341 0.000 0.217 73 G C 1.617 176.330 174.900 -0.311 0.000 1.158 73 G CA 0.778 45.556 45.100 -0.536 0.000 0.771 73 G HN 0.607 nan 8.290 nan 0.000 0.545 74 A N 0.746 123.478 122.820 -0.146 0.000 1.908 74 A HA 0.013 -2.472 4.320 -11.341 0.000 0.218 74 A C 2.407 179.921 177.584 -0.118 0.000 1.181 74 A CA 1.362 53.342 52.037 -0.095 0.000 0.627 74 A CB -0.376 18.597 19.000 -0.044 0.000 0.818 74 A HN 0.380 nan 8.150 nan 0.000 0.445 75 I N -0.371 120.109 120.570 -0.151 0.000 2.179 75 I HA -0.262 -2.897 4.170 -11.341 0.000 0.242 75 I C 2.359 178.417 176.117 -0.098 0.000 1.088 75 I CA 1.204 62.444 61.300 -0.099 0.000 1.357 75 I CB -0.295 37.608 38.000 -0.162 0.000 1.051 75 I HN 0.294 nan 8.210 nan 0.000 0.409 76 L N 0.300 121.384 121.223 -0.232 0.000 2.083 76 L HA -0.204 -2.668 4.340 -11.341 0.000 0.209 76 L C 2.341 179.106 176.870 -0.174 0.000 1.083 76 L CA 1.376 56.116 54.840 -0.165 0.000 0.752 76 L CB -0.554 41.283 42.059 -0.370 0.000 0.899 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.171 120.117 120.400 -0.187 0.000 2.362 77 K HA -0.096 -2.581 4.320 -11.341 0.000 0.200 77 K C 1.673 178.156 176.600 -0.195 0.000 1.046 77 K CA 0.553 56.752 56.287 -0.146 0.000 0.952 77 K CB 0.083 32.527 32.500 -0.093 0.000 0.753 77 K HN 0.108 nan 8.250 nan 0.000 0.466 78 K N 0.970 121.249 120.400 -0.201 0.000 2.486 78 K HA -0.002 -2.487 4.320 -11.341 0.000 0.194 78 K C -0.002 176.333 176.600 -0.441 0.000 1.033 78 K CA 0.359 56.520 56.287 -0.211 0.000 1.004 78 K CB 0.030 32.481 32.500 -0.082 0.000 0.798 78 K HN 0.102 nan 8.250 nan 0.000 0.495 79 K N 0.099 120.013 120.400 -0.810 0.000 3.156 79 K HA -0.262 -2.747 4.320 -11.341 0.000 0.266 79 K C 0.715 176.513 176.600 -1.337 0.000 0.966 79 K CA 0.322 55.489 56.287 -1.867 0.000 0.719 79 K CB -1.926 29.679 32.500 -1.492 0.000 1.333 79 K HN 0.534 nan 8.250 nan 0.000 0.468 80 G N -0.110 108.212 108.800 -0.797 0.000 2.241 80 G HA2 -0.366 -3.210 3.960 -11.341 0.000 0.244 80 G HA3 -0.366 -3.210 3.960 -11.341 0.000 0.244 80 G C 0.045 174.546 174.900 -0.665 0.000 0.998 80 G CA 0.565 45.325 45.100 -0.567 0.000 0.621 80 G HN 0.658 nan 8.290 nan 0.000 0.519 81 H N 1.185 119.978 119.070 -0.462 0.000 2.799 81 H HA 0.516 -1.733 4.556 -11.340 0.000 0.225 81 H C 1.466 176.699 175.328 -0.159 0.000 1.904 81 H CA 0.383 56.268 56.048 -0.272 0.000 1.344 81 H CB -0.677 28.963 29.762 -0.203 0.000 1.744 81 H HN 0.696 nan 8.280 nan 0.000 0.542 82 H N 0.133 119.099 119.070 -0.173 0.000 2.662 82 H HA 0.148 -2.098 4.556 -11.337 0.000 0.268 82 H C 1.238 176.508 175.328 -0.097 0.000 1.152 82 H CA -0.224 55.764 56.048 -0.101 0.000 1.072 82 H CB 0.551 30.284 29.762 -0.049 0.000 1.660 82 H HN 0.381 nan 8.280 nan 0.000 0.584 83 E N 2.364 122.589 120.200 0.041 0.000 2.130 83 E HA -0.171 -2.626 4.350 -11.341 0.000 0.196 83 E C 2.090 178.689 176.600 -0.001 0.000 0.998 83 E CA 1.382 57.789 56.400 0.011 0.000 0.806 83 E CB 0.015 29.678 29.700 -0.063 0.000 0.738 83 E HN 0.634 nan 8.360 nan 0.000 0.459 84 A N 0.826 123.645 122.820 -0.002 0.000 1.902 84 A HA -0.196 -2.680 4.320 -11.341 0.000 0.217 84 A C 2.011 179.603 177.584 0.012 0.000 1.181 84 A CA 1.818 53.860 52.037 0.008 0.000 0.623 84 A CB -0.406 18.605 19.000 0.019 0.000 0.818 84 A HN 0.182 nan 8.150 nan 0.000 0.443 85 E N -0.496 119.715 120.200 0.018 0.000 2.107 85 E HA -0.035 -2.489 4.350 -11.341 0.000 0.191 85 E C 1.747 178.344 176.600 -0.006 0.000 0.982 85 E CA 0.614 57.020 56.400 0.010 0.000 0.809 85 E CB -0.274 29.432 29.700 0.010 0.000 0.756 85 E HN 0.436 nan 8.360 nan 0.000 0.459 86 L N 0.940 122.144 121.223 -0.031 0.000 2.156 86 L HA -0.062 -2.527 4.340 -11.341 0.000 0.208 86 L C 2.117 178.961 176.870 -0.043 0.000 1.095 86 L CA 1.417 56.218 54.840 -0.066 0.000 0.770 86 L CB -0.484 41.489 42.059 -0.144 0.000 0.914 86 L HN 0.035 nan 8.230 nan 0.000 0.439 87 K N 0.359 120.746 120.400 -0.020 0.000 2.001 87 K HA -0.182 -2.667 4.320 -11.341 0.000 0.214 87 K C -0.547 176.061 176.600 0.013 0.000 1.050 87 K CA 2.065 58.348 56.287 -0.006 0.000 0.934 87 K CB -1.089 31.411 32.500 0.001 0.000 0.718 87 K HN 0.221 nan 8.250 nan 0.000 0.443 88 P HA -0.168 nan 4.420 nan 0.000 0.218 88 P C 1.593 178.935 177.300 0.071 0.000 1.149 88 P CA 0.994 64.120 63.100 0.045 0.000 0.817 88 P CB 0.008 31.736 31.700 0.046 0.000 0.785 89 L N 0.351 121.603 121.223 0.048 0.000 2.044 89 L HA 0.018 -2.447 4.340 -11.341 0.000 0.205 89 L C 2.643 179.542 176.870 0.049 0.000 1.075 89 L CA 1.943 56.804 54.840 0.035 0.000 0.747 89 L CB -1.555 40.481 42.059 -0.038 0.000 0.903 89 L HN -0.097 nan 8.230 nan 0.000 0.435 90 A N -1.243 121.587 122.820 0.016 0.000 1.933 90 A HA -0.266 -2.750 4.320 -11.341 0.000 0.218 90 A C 2.227 179.923 177.584 0.187 0.000 1.175 90 A CA 1.680 53.772 52.037 0.092 0.000 0.628 90 A CB -0.625 18.373 19.000 -0.004 0.000 0.814 90 A HN 0.548 nan 8.150 nan 0.000 0.444 91 Q N 0.963 120.825 119.800 0.103 0.000 2.030 91 Q HA -0.174 -2.638 4.340 -11.341 0.000 0.204 91 Q C 2.338 178.360 176.000 0.036 0.000 0.986 91 Q CA 2.917 58.758 55.803 0.063 0.000 0.843 91 Q CB -0.509 28.252 28.738 0.038 0.000 0.904 91 Q HN 0.739 nan 8.270 nan 0.000 0.420 92 S N -1.391 114.360 115.700 0.084 0.000 2.387 92 S HA -0.134 -2.468 4.470 -11.341 0.000 0.226 92 S C 1.672 176.193 174.600 -0.131 0.000 1.026 92 S CA 1.111 59.276 58.200 -0.059 0.000 0.972 92 S CB -0.588 62.643 63.200 0.052 0.000 0.814 92 S HN 0.513 nan 8.310 nan 0.000 0.477 93 H N 1.759 120.849 119.070 0.034 0.000 2.462 93 H HA 0.396 -1.840 4.556 -11.321 0.000 0.292 93 H C 2.354 177.526 175.328 -0.259 0.000 1.049 93 H CA 1.071 57.176 56.048 0.095 0.000 1.334 93 H CB -0.453 29.514 29.762 0.342 0.000 1.404 93 H HN 0.591 nan 8.280 nan 0.000 0.544 94 A N -0.260 122.448 122.820 -0.186 0.000 1.943 94 A HA -0.062 -2.546 4.320 -11.341 0.000 0.213 94 A C 2.269 179.478 177.584 -0.624 0.000 1.181 94 A CA 1.544 53.156 52.037 -0.709 0.000 0.653 94 A CB -0.445 18.438 19.000 -0.195 0.000 0.833 94 A HN 0.514 nan 8.150 nan 0.000 0.451 95 T N -3.925 110.427 114.554 -0.335 0.000 3.022 95 T HA 0.233 -2.221 4.350 -11.341 0.000 0.250 95 T C 1.382 175.915 174.700 -0.279 0.000 1.060 95 T CA 1.018 62.960 62.100 -0.263 0.000 1.013 95 T CB 0.284 69.063 68.868 -0.149 0.000 0.982 95 T HN 0.439 nan 8.240 nan 0.000 0.508 96 K N -0.574 119.604 120.400 -0.370 0.000 2.509 96 K HA 0.150 -2.335 4.320 -11.341 0.000 0.205 96 K C 1.891 178.258 176.600 -0.389 0.000 1.336 96 K CA -0.118 55.935 56.287 -0.389 0.000 0.912 96 K CB 0.245 32.455 32.500 -0.482 0.000 1.568 96 K HN 0.176 nan 8.250 nan 0.000 0.475 97 H N 1.637 120.541 119.070 -0.277 0.000 2.470 97 H HA 0.150 -2.051 4.556 -11.262 0.000 0.289 97 H C -0.127 175.005 175.328 -0.327 0.000 1.033 97 H CA 0.767 56.620 56.048 -0.324 0.000 1.331 97 H CB 0.075 29.565 29.762 -0.453 0.000 1.414 97 H HN 0.170 nan 8.280 nan 0.000 0.545 98 K N 0.729 120.909 120.400 -0.368 0.000 3.974 98 K HA -0.129 -2.614 4.320 -11.341 0.000 0.280 98 K C -0.938 175.534 176.600 -0.214 0.000 0.949 98 K CA 0.070 56.040 56.287 -0.528 0.000 0.817 98 K CB -1.011 31.293 32.500 -0.326 0.000 1.535 98 K HN 0.146 nan 8.250 nan 0.000 0.444 99 I N 2.165 122.659 120.570 -0.128 0.000 2.297 99 I HA 0.201 -2.434 4.170 -11.341 0.000 0.291 99 I C -1.846 174.389 176.117 0.197 0.000 1.033 99 I CA -2.745 58.618 61.300 0.106 0.000 1.253 99 I CB 0.490 38.678 38.000 0.313 0.000 1.396 99 I HN 0.050 nan 8.210 nan 0.000 0.476 100 P HA 0.200 nan 4.420 nan 0.000 0.268 100 P C 1.385 178.725 177.300 0.066 0.000 1.208 100 P CA -0.096 62.943 63.100 -0.102 0.000 0.777 100 P CB 1.115 32.556 31.700 -0.431 0.000 0.875 101 I N 1.796 122.421 120.570 0.091 0.000 2.264 101 I HA -0.319 -2.953 4.170 -11.341 0.000 0.248 101 I C 2.226 178.305 176.117 -0.063 0.000 1.111 101 I CA 1.694 63.031 61.300 0.061 0.000 1.382 101 I CB -0.580 37.429 38.000 0.015 0.000 1.060 101 I HN 0.491 nan 8.210 nan 0.000 0.418 102 K N 0.226 120.524 120.400 -0.170 0.000 2.209 102 K HA -0.217 -2.702 4.320 -11.341 0.000 0.204 102 K C 1.940 178.147 176.600 -0.655 0.000 1.048 102 K CA 1.515 57.561 56.287 -0.402 0.000 0.940 102 K CB -0.536 31.732 32.500 -0.387 0.000 0.729 102 K HN 0.210 nan 8.250 nan 0.000 0.451 103 Y N 1.754 121.793 120.300 -0.434 0.000 2.263 103 Y HA 0.026 -2.245 4.550 -11.369 0.000 0.292 103 Y C 2.177 178.067 175.900 -0.017 0.000 1.130 103 Y CA 0.073 58.059 58.100 -0.190 0.000 1.179 103 Y CB -0.548 37.971 38.460 0.099 0.000 0.998 103 Y HN -0.050 nan 8.280 nan 0.000 0.532 104 L N -0.384 120.953 121.223 0.190 0.000 2.083 104 L HA -0.216 -2.680 4.340 -11.341 0.000 0.209 104 L C 2.201 179.157 176.870 0.142 0.000 1.083 104 L CA 1.487 56.449 54.840 0.205 0.000 0.752 104 L CB -0.537 41.607 42.059 0.140 0.000 0.899 104 L HN 0.185 nan 8.230 nan 0.000 0.433 105 E N -0.210 119.998 120.200 0.013 0.000 2.051 105 E HA -0.201 -2.655 4.350 -11.341 0.000 0.192 105 E C 2.156 178.835 176.600 0.133 0.000 0.991 105 E CA 1.240 57.656 56.400 0.026 0.000 0.799 105 E CB -0.126 29.528 29.700 -0.077 0.000 0.748 105 E HN 0.286 nan 8.360 nan 0.000 0.449 106 F N 0.703 120.670 119.950 0.029 0.000 2.126 106 F HA -0.178 -2.466 4.527 -11.360 0.000 0.299 106 F C 2.300 178.133 175.800 0.056 0.000 1.096 106 F CA 0.743 58.708 58.000 -0.058 0.000 1.255 106 F CB -0.745 38.075 39.000 -0.300 0.000 0.997 106 F HN 0.053 nan 8.300 nan 0.000 0.479 107 I N -1.010 119.727 120.570 0.279 0.000 2.617 107 I HA -0.221 -2.855 4.170 -11.341 0.000 0.256 107 I C 2.191 178.420 176.117 0.187 0.000 1.167 107 I CA 0.734 62.158 61.300 0.207 0.000 1.469 107 I CB -0.198 37.929 38.000 0.213 0.000 1.098 107 I HN -0.008 nan 8.210 nan 0.000 0.436 108 S N 0.724 116.544 115.700 0.200 0.000 2.368 108 S HA -0.222 -2.556 4.470 -11.341 0.000 0.225 108 S C 1.683 176.394 174.600 0.185 0.000 1.030 108 S CA 1.548 59.858 58.200 0.184 0.000 0.999 108 S CB -0.262 63.049 63.200 0.185 0.000 0.844 108 S HN 0.530 nan 8.310 nan 0.000 0.459 109 E N 1.345 121.665 120.200 0.200 0.000 2.077 109 E HA -0.078 -2.533 4.350 -11.341 0.000 0.193 109 E C 2.334 179.054 176.600 0.201 0.000 0.989 109 E CA 1.025 57.547 56.400 0.204 0.000 0.800 109 E CB -0.257 29.580 29.700 0.227 0.000 0.746 109 E HN 0.516 nan 8.360 nan 0.000 0.452 110 A N 1.029 123.953 122.820 0.175 0.000 1.898 110 A HA -0.158 -2.642 4.320 -11.341 0.000 0.216 110 A C 2.178 179.851 177.584 0.148 0.000 1.181 110 A CA 1.010 53.129 52.037 0.137 0.000 0.620 110 A CB -0.551 18.493 19.000 0.073 0.000 0.819 110 A HN 0.131 nan 8.150 nan 0.000 0.442 111 I N 0.007 120.660 120.570 0.139 0.000 2.127 111 I HA -0.256 -2.891 4.170 -11.341 0.000 0.241 111 I C 2.244 178.432 176.117 0.117 0.000 1.075 111 I CA 1.044 62.421 61.300 0.128 0.000 1.334 111 I CB -0.288 37.806 38.000 0.156 0.000 1.040 111 I HN 0.252 nan 8.210 nan 0.000 0.405 112 I N 0.183 120.858 120.570 0.174 0.000 2.208 112 I HA -0.346 -2.981 4.170 -11.341 0.000 0.245 112 I C 2.633 178.859 176.117 0.183 0.000 1.097 112 I CA 1.803 63.233 61.300 0.217 0.000 1.363 112 I CB -1.569 36.590 38.000 0.265 0.000 1.051 112 I HN 0.441 nan 8.210 nan 0.000 0.413 113 H N 1.173 120.317 119.070 0.124 0.000 2.290 113 H HA -0.125 -2.374 4.556 -11.341 0.000 0.298 113 H C 2.282 177.645 175.328 0.059 0.000 1.087 113 H CA 2.147 58.265 56.048 0.116 0.000 1.291 113 H CB 0.029 29.840 29.762 0.081 0.000 1.369 113 H HN 0.095 nan 8.280 nan 0.000 0.492 114 V N 1.479 121.441 119.914 0.079 0.000 2.358 114 V HA -0.239 -2.924 4.120 -11.341 0.000 0.246 114 V C 3.111 179.113 176.094 -0.153 0.000 1.047 114 V CA 1.412 63.693 62.300 -0.031 0.000 1.035 114 V CB -0.605 31.225 31.823 0.012 0.000 0.658 114 V HN 0.320 nan 8.190 nan 0.000 0.452 115 L N -0.511 120.597 121.223 -0.193 0.000 2.042 115 L HA -0.235 -2.699 4.340 -11.341 0.000 0.210 115 L C 2.616 179.235 176.870 -0.418 0.000 1.076 115 L CA 2.102 56.705 54.840 -0.395 0.000 0.749 115 L CB -0.761 40.750 42.059 -0.913 0.000 0.893 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 H N -0.357 118.506 119.070 -0.346 0.000 2.357 116 H HA -0.097 -2.346 4.556 -11.342 0.000 0.301 116 H C 2.382 177.653 175.328 -0.095 0.000 1.082 116 H CA 1.693 57.753 56.048 0.019 0.000 1.342 116 H CB 0.063 29.921 29.762 0.160 0.000 1.389 116 H HN 0.112 nan 8.280 nan 0.000 0.511 117 S N 0.090 115.572 115.700 -0.364 0.000 2.368 117 S HA -0.090 -2.424 4.470 -11.341 0.000 0.225 117 S C 2.038 176.428 174.600 -0.349 0.000 1.030 117 S CA 1.340 59.310 58.200 -0.384 0.000 0.999 117 S CB -0.045 62.969 63.200 -0.308 0.000 0.844 117 S HN 0.470 nan 8.310 nan 0.000 0.459 118 R N -0.109 120.147 120.500 -0.406 0.000 2.210 118 R HA 0.119 -2.346 4.340 -11.341 0.000 0.203 118 R C 0.123 175.976 176.300 -0.745 0.000 1.010 118 R CA 0.687 56.424 56.100 -0.605 0.000 1.008 118 R CB 0.145 29.969 30.300 -0.793 0.000 0.923 118 R HN 0.410 nan 8.270 nan 0.000 0.469 119 H N -0.346 118.666 119.070 -0.097 0.000 2.716 119 H HA 0.169 -2.080 4.556 -11.342 0.000 0.230 119 H C -1.963 173.400 175.328 0.058 0.000 1.401 119 H CA -1.714 54.329 56.048 -0.008 0.000 1.168 119 H CB 1.022 30.797 29.762 0.021 0.000 1.935 119 H HN 0.081 nan 8.280 nan 0.000 0.538 120 P HA -0.091 nan 4.420 nan 0.000 0.220 120 P C 1.777 179.147 177.300 0.118 0.000 1.148 120 P CA 1.016 64.136 63.100 0.035 0.000 0.803 120 P CB 0.113 31.730 31.700 -0.138 0.000 0.782 121 G N 1.673 110.535 108.800 0.104 0.000 2.446 121 G HA2 -0.243 -3.088 3.960 -11.341 0.000 0.217 121 G HA3 -0.243 -3.088 3.960 -11.341 0.000 0.217 121 G C 0.919 175.891 174.900 0.120 0.000 1.168 121 G CA 1.510 46.668 45.100 0.096 0.000 0.771 121 G HN 0.405 nan 8.290 nan 0.000 0.551 122 D N -1.870 118.636 120.400 0.177 0.000 2.520 122 D HA 0.107 -2.058 4.640 -11.341 0.000 0.223 122 D C 0.260 176.694 176.300 0.222 0.000 1.186 122 D CA -0.844 53.253 54.000 0.162 0.000 0.821 122 D CB -0.554 40.337 40.800 0.152 0.000 1.072 122 D HN 0.176 nan 8.370 nan 0.000 0.518 123 F N 2.407 122.441 119.950 0.140 0.000 2.541 123 F HA 0.595 -1.682 4.527 -11.339 0.000 0.351 123 F C 0.883 176.772 175.800 0.148 0.000 1.209 123 F CA -0.788 57.304 58.000 0.153 0.000 1.277 123 F CB 0.070 39.196 39.000 0.211 0.000 1.632 123 F HN -0.030 nan 8.300 nan 0.000 0.619 124 G N 1.554 110.302 108.800 -0.086 0.000 2.543 124 G HA2 0.408 -2.436 3.960 -11.341 0.000 0.267 124 G HA3 0.408 -2.436 3.960 -11.341 0.000 0.267 124 G C 0.936 175.690 174.900 -0.244 0.000 1.406 124 G CA -0.138 44.904 45.100 -0.098 0.000 1.048 124 G HN 0.607 nan 8.290 nan 0.000 0.548 125 A N -0.704 122.016 122.820 -0.167 0.000 1.940 125 A HA -0.058 -2.542 4.320 -11.341 0.000 0.219 125 A C 1.950 179.417 177.584 -0.195 0.000 1.176 125 A CA 2.379 54.311 52.037 -0.176 0.000 0.631 125 A CB -0.465 18.469 19.000 -0.110 0.000 0.814 125 A HN 0.484 nan 8.150 nan 0.000 0.446 126 D N -0.074 120.223 120.400 -0.171 0.000 2.103 126 D HA 0.051 -2.114 4.640 -11.341 0.000 0.199 126 D C 2.269 178.448 176.300 -0.202 0.000 0.978 126 D CA 1.520 55.428 54.000 -0.154 0.000 0.829 126 D CB -0.551 40.181 40.800 -0.112 0.000 0.981 126 D HN 0.394 nan 8.370 nan 0.000 0.464 127 A N 0.702 123.368 122.820 -0.258 0.000 1.902 127 A HA -0.228 -2.713 4.320 -11.341 0.000 0.217 127 A C 2.131 179.398 177.584 -0.529 0.000 1.181 127 A CA 1.752 53.606 52.037 -0.304 0.000 0.623 127 A CB -0.718 18.126 19.000 -0.261 0.000 0.818 127 A HN 0.238 nan 8.150 nan 0.000 0.443 128 Q N -0.635 118.661 119.800 -0.840 0.000 2.084 128 Q HA -0.106 -2.571 4.340 -11.341 0.000 0.202 128 Q C 2.025 177.879 176.000 -0.243 0.000 0.978 128 Q CA 1.585 56.961 55.803 -0.712 0.000 0.844 128 Q CB -0.494 27.910 28.738 -0.557 0.000 0.898 128 Q HN 0.585 nan 8.270 nan 0.000 0.426 129 G N 0.125 108.798 108.800 -0.212 0.000 2.418 129 G HA2 -0.231 -3.076 3.960 -11.341 0.000 0.217 129 G HA3 -0.231 -3.076 3.960 -11.341 0.000 0.217 129 G C 1.423 176.248 174.900 -0.126 0.000 1.158 129 G CA 0.793 45.814 45.100 -0.131 0.000 0.771 129 G HN 0.486 nan 8.290 nan 0.000 0.545 130 A N 0.237 122.963 122.820 -0.158 0.000 1.898 130 A HA 0.043 -2.441 4.320 -11.341 0.000 0.216 130 A C 2.308 179.801 177.584 -0.151 0.000 1.181 130 A CA 2.193 54.114 52.037 -0.194 0.000 0.620 130 A CB -0.361 18.523 19.000 -0.193 0.000 0.819 130 A HN 0.369 nan 8.150 nan 0.000 0.442 131 M N 0.599 120.183 119.600 -0.026 0.000 2.117 131 M HA -0.120 -2.444 4.480 -11.341 0.000 0.262 131 M C 1.692 178.035 176.300 0.073 0.000 1.065 131 M CA 2.105 57.464 55.300 0.098 0.000 1.114 131 M CB -0.941 31.867 32.600 0.347 0.000 1.361 131 M HN 0.528 nan 8.290 nan 0.000 0.408 132 N N -0.136 118.595 118.700 0.053 0.000 2.069 132 N HA -0.186 -2.250 4.740 -11.341 0.000 0.191 132 N C 1.502 177.025 175.510 0.022 0.000 1.031 132 N CA 1.952 55.034 53.050 0.052 0.000 0.852 132 N CB -0.067 38.436 38.487 0.027 0.000 1.018 132 N HN 0.448 nan 8.380 nan 0.000 0.423 133 K N -0.330 120.046 120.400 -0.040 0.000 2.057 133 K HA 0.014 -2.470 4.320 -11.341 0.000 0.206 133 K C 2.082 178.658 176.600 -0.041 0.000 1.050 133 K CA 1.229 57.481 56.287 -0.059 0.000 0.935 133 K CB -0.234 32.186 32.500 -0.134 0.000 0.715 133 K HN 0.275 nan 8.250 nan 0.000 0.439 134 A N 1.228 123.990 122.820 -0.097 0.000 1.933 134 A HA -0.118 -2.603 4.320 -11.341 0.000 0.218 134 A C 2.077 179.759 177.584 0.163 0.000 1.175 134 A CA 1.255 53.300 52.037 0.012 0.000 0.628 134 A CB -0.581 18.391 19.000 -0.047 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.444 135 L N -1.028 120.273 121.223 0.131 0.000 2.156 135 L HA -0.130 -2.595 4.340 -11.341 0.000 0.208 135 L C 2.578 179.589 176.870 0.235 0.000 1.095 135 L CA 1.521 56.481 54.840 0.201 0.000 0.770 135 L CB -0.443 41.712 42.059 0.160 0.000 0.914 135 L HN 0.600 nan 8.230 nan 0.000 0.439 136 E N 0.714 120.998 120.200 0.141 0.000 2.106 136 E HA -0.263 -2.717 4.350 -11.341 0.000 0.192 136 E C 2.218 178.878 176.600 0.100 0.000 0.984 136 E CA 1.001 57.460 56.400 0.099 0.000 0.806 136 E CB 0.039 29.774 29.700 0.059 0.000 0.750 136 E HN 0.288 nan 8.360 nan 0.000 0.458 137 L N 0.521 121.830 121.223 0.144 0.000 2.017 137 L HA -0.114 -2.578 4.340 -11.341 0.000 0.208 137 L C 2.132 179.125 176.870 0.206 0.000 1.073 137 L CA 1.785 56.732 54.840 0.179 0.000 0.745 137 L CB -0.868 41.345 42.059 0.257 0.000 0.894 137 L HN 0.280 nan 8.230 nan 0.000 0.432 138 F N 0.719 120.728 119.950 0.097 0.000 2.091 138 F HA -0.259 -2.544 4.527 -11.354 0.000 0.299 138 F C 2.520 178.268 175.800 -0.087 0.000 1.103 138 F CA 2.017 59.991 58.000 -0.043 0.000 1.228 138 F CB -0.402 38.567 39.000 -0.051 0.000 0.984 138 F HN 0.042 nan 8.300 nan 0.000 0.477 139 R N 0.290 120.652 120.500 -0.230 0.000 2.115 139 R HA -0.139 -2.603 4.340 -11.341 0.000 0.230 139 R C 2.403 178.533 176.300 -0.285 0.000 1.111 139 R CA 1.343 57.224 56.100 -0.366 0.000 0.976 139 R CB -0.492 29.748 30.300 -0.101 0.000 0.870 139 R HN 0.347 nan 8.270 nan 0.000 0.445 140 K N 1.047 121.362 120.400 -0.140 0.000 2.032 140 K HA -0.184 -2.669 4.320 -11.341 0.000 0.209 140 K C 1.036 177.554 176.600 -0.137 0.000 1.048 140 K CA 1.977 58.205 56.287 -0.098 0.000 0.927 140 K CB 0.056 32.542 32.500 -0.023 0.000 0.712 140 K HN 0.017 nan 8.250 nan 0.000 0.441 141 D N 0.593 120.905 120.400 -0.146 0.000 2.194 141 D HA -0.067 -2.232 4.640 -11.341 0.000 0.204 141 D C 1.952 178.087 176.300 -0.275 0.000 0.964 141 D CA 0.525 54.440 54.000 -0.142 0.000 0.846 141 D CB 0.055 40.839 40.800 -0.028 0.000 0.962 141 D HN 0.188 nan 8.370 nan 0.000 0.490 142 I N 1.314 121.592 120.570 -0.485 0.000 2.202 142 I HA -0.189 -2.823 4.170 -11.341 0.000 0.242 142 I C 2.427 178.145 176.117 -0.666 0.000 1.091 142 I CA 0.713 61.625 61.300 -0.647 0.000 1.368 142 I CB -1.087 36.348 38.000 -0.941 0.000 1.058 142 I HN -0.106 nan 8.210 nan 0.000 0.410 143 A N 0.989 123.498 122.820 -0.520 0.000 1.917 143 A HA -0.196 -2.681 4.320 -11.341 0.000 0.219 143 A C 2.560 180.075 177.584 -0.115 0.000 1.182 143 A CA 2.213 54.077 52.037 -0.288 0.000 0.633 143 A CB -0.781 18.122 19.000 -0.162 0.000 0.819 143 A HN 0.443 nan 8.150 nan 0.000 0.448 144 A N -0.426 122.322 122.820 -0.120 0.000 1.933 144 A HA -0.146 -2.630 4.320 -11.341 0.000 0.218 144 A C 2.118 179.688 177.584 -0.022 0.000 1.175 144 A CA 1.764 53.769 52.037 -0.053 0.000 0.628 144 A CB -0.374 18.594 19.000 -0.053 0.000 0.814 144 A HN 0.566 nan 8.150 nan 0.000 0.444 145 K N -1.463 118.904 120.400 -0.055 0.000 2.103 145 K HA -0.089 -2.573 4.320 -11.341 0.000 0.204 145 K C 1.866 178.544 176.600 0.130 0.000 1.052 145 K CA 1.265 57.556 56.287 0.006 0.000 0.945 145 K CB -0.342 32.138 32.500 -0.034 0.000 0.722 145 K HN 0.495 nan 8.250 nan 0.000 0.443 146 Y N 1.985 122.298 120.300 0.022 0.000 2.114 146 Y HA -0.230 -2.491 4.550 -11.351 0.000 0.282 146 Y C 2.146 178.080 175.900 0.057 0.000 1.165 146 Y CA 1.125 59.281 58.100 0.093 0.000 1.148 146 Y CB -0.397 38.143 38.460 0.134 0.000 0.972 146 Y HN -0.066 nan 8.280 nan 0.000 0.504 147 K N 0.437 120.945 120.400 0.180 0.000 2.148 147 K HA -0.135 -2.619 4.320 -11.341 0.000 0.204 147 K C 1.930 178.566 176.600 0.061 0.000 1.050 147 K CA 0.999 57.334 56.287 0.081 0.000 0.942 147 K CB -0.413 32.110 32.500 0.038 0.000 0.724 147 K HN 0.510 nan 8.250 nan 0.000 0.446 148 E N 0.639 120.876 120.200 0.061 0.000 2.077 148 E HA -0.107 -2.562 4.350 -11.341 0.000 0.193 148 E C 1.869 178.498 176.600 0.048 0.000 0.989 148 E CA 0.759 57.184 56.400 0.042 0.000 0.800 148 E CB -0.061 29.659 29.700 0.033 0.000 0.746 148 E HN 0.190 nan 8.360 nan 0.000 0.452 149 L N -0.615 120.655 121.223 0.077 0.000 2.552 149 L HA 0.060 -2.405 4.340 -11.341 0.000 0.227 149 L C 1.441 178.348 176.870 0.063 0.000 1.146 149 L CA 0.490 55.372 54.840 0.069 0.000 0.858 149 L CB 0.006 42.120 42.059 0.091 0.000 0.969 149 L HN 0.340 nan 8.230 nan 0.000 0.451 150 G N -0.892 107.949 108.800 0.067 0.000 2.157 150 G HA2 -0.356 -3.200 3.960 -11.341 0.000 0.248 150 G HA3 -0.356 -3.200 3.960 -11.341 0.000 0.248 150 G C 0.020 174.955 174.900 0.058 0.000 0.979 150 G CA -0.191 44.935 45.100 0.044 0.000 0.650 150 G HN 0.268 nan 8.290 nan 0.000 0.529 151 Y N 1.945 122.203 120.300 -0.069 0.000 2.404 151 Y HA 0.558 -1.696 4.550 -11.340 0.000 0.344 151 Y C 1.024 176.847 175.900 -0.128 0.000 0.995 151 Y CA -0.861 57.145 58.100 -0.156 0.000 1.201 151 Y CB 1.020 39.289 38.460 -0.318 0.000 1.151 151 Y HN 0.145 nan 8.280 nan 0.000 0.517 152 Q N 4.770 124.246 119.800 -0.540 0.000 2.246 152 Q HA 0.229 -2.236 4.340 -11.341 0.000 0.202 152 Q C 0.826 176.428 176.000 -0.664 0.000 0.883 152 Q CA 0.283 55.813 55.803 -0.455 0.000 0.952 152 Q CB 0.431 29.022 28.738 -0.245 0.000 1.078 152 Q HN 0.940 nan 8.270 nan 0.000 0.493 153 G N 0.000 107.940 108.800 -1.434 0.000 5.446 153 G HA2 0.000 -2.845 3.960 -11.341 0.000 0.244 153 G HA3 0.000 -2.845 3.960 -11.341 0.000 0.244 153 G CA 0.000 44.489 45.100 -1.018 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925