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 3kx8_1_H DATA FIRST_RESID 4 DATA SEQUENCE GXRVGERFTH DFVVPPHKTV RHLYPESPEF AEFPEVFATG FXVGLXEWAC DATA SEQUENCE VRAXAPYLEP GEGSLGTAIC VTHTAATPPG LTVTVTAELR SVEGRRLSWR DATA SEQUENCE VSAHDGVDEI GSGTHERAVI HLEKFNAKVR QKTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.798 174.900 -0.170 0.000 0.946 4 G CA 0.000 45.123 45.100 0.039 0.000 0.502 7 V N 2.412 122.227 119.914 -0.165 0.000 2.625 7 V HA 0.366 4.485 4.120 -0.001 0.000 0.305 7 V C 1.953 177.985 176.094 -0.102 0.000 1.055 7 V CA 2.412 64.616 62.300 -0.161 0.000 1.209 7 V CB 0.738 32.481 31.823 -0.132 0.000 0.877 7 V HN 2.290 nan 8.190 nan 0.000 0.489 8 G N 3.538 112.283 108.800 -0.092 0.000 2.218 8 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 8 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 8 G C 0.167 175.068 174.900 0.001 0.000 0.994 8 G CA 0.137 45.217 45.100 -0.034 0.000 0.637 8 G HN 0.780 nan 8.290 nan 0.000 0.505 9 E N 1.207 121.399 120.200 -0.013 0.000 2.480 9 E HA 0.401 4.751 4.350 -0.001 0.000 0.258 9 E C 0.619 177.315 176.600 0.160 0.000 0.984 9 E CA 0.112 56.548 56.400 0.061 0.000 0.930 9 E CB 0.231 29.952 29.700 0.035 0.000 0.936 9 E HN 0.418 nan 8.360 nan 0.000 0.466 10 R N 3.565 124.173 120.500 0.181 0.000 2.514 10 R HA 0.424 4.764 4.340 -0.001 0.000 0.301 10 R C -1.214 175.255 176.300 0.283 0.000 0.962 10 R CA -0.789 55.441 56.100 0.216 0.000 0.882 10 R CB 1.159 31.531 30.300 0.120 0.000 1.143 10 R HN 0.424 nan 8.270 nan 0.000 0.452 11 F N 0.766 120.777 119.950 0.103 0.000 2.540 11 F HA 0.455 4.982 4.527 -0.001 0.000 0.317 11 F C -0.917 174.868 175.800 -0.025 0.000 1.104 11 F CA -0.328 57.681 58.000 0.015 0.000 0.913 11 F CB 2.347 41.318 39.000 -0.049 0.000 1.170 11 F HN 0.284 nan 8.300 nan 0.000 0.450 12 T N 5.079 119.082 114.554 -0.919 0.000 2.841 12 T HA 0.465 4.814 4.350 -0.001 0.000 0.283 12 T C -1.420 172.676 174.700 -1.007 0.000 1.000 12 T CA -0.526 61.160 62.100 -0.690 0.000 0.977 12 T CB 1.033 69.704 68.868 -0.329 0.000 0.979 12 T HN 0.797 nan 8.240 nan 0.000 0.446 13 H N 0.148 118.807 119.070 -0.685 0.000 2.961 13 H HA 0.703 5.259 4.556 -0.001 0.000 0.371 13 H C -1.644 173.525 175.328 -0.265 0.000 1.190 13 H CA -1.194 54.561 56.048 -0.489 0.000 1.138 13 H CB 1.804 31.302 29.762 -0.440 0.000 1.816 13 H HN 0.324 nan 8.280 nan 0.000 0.551 14 D N 1.709 121.956 120.400 -0.255 0.000 2.269 14 D HA 0.314 4.954 4.640 -0.001 0.000 0.244 14 D C -1.309 174.879 176.300 -0.187 0.000 0.992 14 D CA -0.351 53.532 54.000 -0.195 0.000 0.894 14 D CB 2.826 43.547 40.800 -0.133 0.000 1.248 14 D HN 0.396 nan 8.370 nan 0.000 0.468 15 F N 1.180 120.941 119.950 -0.315 0.000 2.839 15 F HA 0.178 4.705 4.527 -0.000 0.000 0.344 15 F C -1.310 174.331 175.800 -0.264 0.000 1.242 15 F CA -0.712 57.107 58.000 -0.302 0.000 1.091 15 F CB 1.014 39.818 39.000 -0.327 0.000 1.374 15 F HN 0.022 nan 8.300 nan 0.000 0.553 16 V N 6.372 125.884 119.914 -0.670 0.000 2.479 16 V HA 0.149 4.269 4.120 -0.001 0.000 0.281 16 V C 0.082 175.619 176.094 -0.929 0.000 1.031 16 V CA -0.441 61.498 62.300 -0.602 0.000 1.038 16 V CB 0.934 32.512 31.823 -0.407 0.000 0.981 16 V HN 0.496 nan 8.190 nan 0.000 0.478 17 V N 9.535 129.054 119.914 -0.659 0.000 2.439 17 V HA 0.181 4.301 4.120 -0.001 0.000 0.271 17 V C -1.639 174.178 176.094 -0.463 0.000 1.040 17 V CA -1.025 60.905 62.300 -0.616 0.000 1.002 17 V CB 0.742 32.254 31.823 -0.518 0.000 1.000 17 V HN 0.781 nan 8.190 nan 0.000 0.477 18 P HA 0.345 nan 4.420 nan 0.000 0.281 18 P C -2.352 174.757 177.300 -0.319 0.000 1.264 18 P CA -2.195 60.672 63.100 -0.389 0.000 0.824 18 P CB 0.685 32.080 31.700 -0.509 0.000 1.092 19 P HA -0.164 nan 4.420 nan 0.000 0.219 19 P C 1.100 178.253 177.300 -0.246 0.000 1.146 19 P CA 1.633 64.674 63.100 -0.098 0.000 0.808 19 P CB -0.576 31.122 31.700 -0.004 0.000 0.779 20 H N -2.252 116.551 119.070 -0.446 0.000 2.524 20 H HA 0.257 4.813 4.556 -0.001 0.000 0.280 20 H C 0.392 175.355 175.328 -0.608 0.000 1.018 20 H CA 0.185 55.675 56.048 -0.929 0.000 1.165 20 H CB -0.058 29.353 29.762 -0.585 0.000 1.411 20 H HN -0.026 nan 8.280 nan 0.000 0.569 21 K N 2.072 122.140 120.400 -0.553 0.000 2.593 21 K HA 0.116 4.436 4.320 -0.001 0.000 0.208 21 K C 0.537 177.174 176.600 0.062 0.000 1.051 21 K CA 0.045 55.980 56.287 -0.585 0.000 1.111 21 K CB 0.791 33.069 32.500 -0.370 0.000 0.849 21 K HN 0.501 nan 8.250 nan 0.000 0.479 22 T N -3.583 111.112 114.554 0.234 0.000 2.862 22 T HA 0.226 4.576 4.350 -0.001 0.000 0.276 22 T C 1.732 176.653 174.700 0.367 0.000 0.974 22 T CA -0.724 61.586 62.100 0.349 0.000 0.966 22 T CB 1.191 70.245 68.868 0.310 0.000 1.072 22 T HN -0.183 nan 8.240 nan 0.000 0.538 23 V N 1.878 121.888 119.914 0.161 0.000 2.282 23 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 23 V C 2.987 178.978 176.094 -0.172 0.000 1.057 23 V CA 2.534 64.758 62.300 -0.127 0.000 1.032 23 V CB -1.279 30.394 31.823 -0.250 0.000 0.645 23 V HN 0.970 nan 8.190 nan 0.000 0.447 24 R N -0.109 120.372 120.500 -0.031 0.000 2.189 24 R HA -0.144 4.195 4.340 -0.001 0.000 0.223 24 R C 1.904 178.165 176.300 -0.065 0.000 1.092 24 R CA 1.916 57.989 56.100 -0.046 0.000 0.989 24 R CB -0.692 29.573 30.300 -0.058 0.000 0.876 24 R HN 0.583 nan 8.270 nan 0.000 0.457 25 H N -0.009 119.155 119.070 0.157 0.000 2.535 25 H HA 0.055 4.611 4.556 -0.001 0.000 0.273 25 H C 1.638 177.106 175.328 0.234 0.000 0.983 25 H CA 0.700 56.875 56.048 0.211 0.000 1.238 25 H CB 0.254 30.163 29.762 0.245 0.000 1.412 25 H HN 0.059 nan 8.280 nan 0.000 0.562 26 L N -0.401 120.969 121.223 0.246 0.000 2.027 26 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 26 L C -0.172 176.554 176.870 -0.241 0.000 1.074 26 L CA 1.673 56.428 54.840 -0.142 0.000 0.745 26 L CB 0.016 41.847 42.059 -0.380 0.000 0.898 26 L HN 0.174 nan 8.230 nan 0.000 0.433 27 Y N -0.848 119.462 120.300 0.017 0.000 2.749 27 Y HA 0.326 4.875 4.550 -0.001 0.000 0.343 27 Y C -1.774 174.185 175.900 0.097 0.000 1.015 27 Y CA -1.970 56.185 58.100 0.092 0.000 1.270 27 Y CB 0.704 39.279 38.460 0.192 0.000 1.097 27 Y HN 0.080 nan 8.280 nan 0.000 0.571 28 P HA -0.152 nan 4.420 nan 0.000 0.223 28 P C 0.998 178.359 177.300 0.101 0.000 1.151 28 P CA 1.155 64.306 63.100 0.086 0.000 0.787 28 P CB 0.389 32.120 31.700 0.052 0.000 0.788 29 E N -0.552 119.729 120.200 0.135 0.000 2.512 29 E HA 0.011 4.360 4.350 -0.001 0.000 0.195 29 E C 0.054 176.712 176.600 0.096 0.000 1.083 29 E CA 0.223 56.689 56.400 0.110 0.000 0.873 29 E CB -0.374 29.394 29.700 0.114 0.000 0.897 29 E HN 0.023 nan 8.360 nan 0.000 0.514 30 S N 1.791 117.566 115.700 0.124 0.000 2.448 30 S HA 0.336 4.805 4.470 -0.001 0.000 0.320 30 S C -1.978 172.639 174.600 0.028 0.000 1.071 30 S CA -1.690 56.528 58.200 0.030 0.000 1.113 30 S CB 1.489 64.694 63.200 0.008 0.000 0.972 30 S HN -0.172 nan 8.310 nan 0.000 0.465 31 P HA 0.013 nan 4.420 nan 0.000 0.219 31 P C 0.756 178.067 177.300 0.017 0.000 1.150 31 P CA 0.776 63.883 63.100 0.013 0.000 0.814 31 P CB 0.184 31.882 31.700 -0.003 0.000 0.787 32 E N -1.352 118.805 120.200 -0.071 0.000 2.265 32 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 32 E C 1.452 178.079 176.600 0.044 0.000 0.996 32 E CA 1.025 57.379 56.400 -0.077 0.000 0.832 32 E CB -0.824 28.730 29.700 -0.244 0.000 0.756 32 E HN 0.385 nan 8.360 nan 0.000 0.491 33 F N -0.730 119.210 119.950 -0.016 0.000 2.714 33 F HA 0.235 4.762 4.527 -0.001 0.000 0.294 33 F C 2.065 177.909 175.800 0.072 0.000 1.120 33 F CA -0.125 57.782 58.000 -0.154 0.000 1.398 33 F CB 0.295 39.115 39.000 -0.300 0.000 1.120 33 F HN 0.025 nan 8.300 nan 0.000 0.589 34 A N 0.524 123.500 122.820 0.259 0.000 2.178 34 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 34 A C 1.689 179.383 177.584 0.183 0.000 1.157 34 A CA 1.916 54.055 52.037 0.170 0.000 0.689 34 A CB -0.891 18.172 19.000 0.104 0.000 0.787 34 A HN 0.417 nan 8.150 nan 0.000 0.465 35 E N -1.389 118.970 120.200 0.264 0.000 2.538 35 E HA 0.468 4.818 4.350 -0.001 0.000 0.207 35 E C 0.061 176.808 176.600 0.245 0.000 1.002 35 E CA -0.753 55.770 56.400 0.206 0.000 0.952 35 E CB -0.364 29.419 29.700 0.138 0.000 1.031 35 E HN 0.433 nan 8.360 nan 0.000 0.476 36 F N 1.222 121.233 119.950 0.101 0.000 2.545 36 F HA 0.367 4.893 4.527 -0.001 0.000 0.348 36 F C -1.585 174.250 175.800 0.059 0.000 1.163 36 F CA -2.045 56.007 58.000 0.086 0.000 1.331 36 F CB 0.588 39.642 39.000 0.090 0.000 1.138 36 F HN -0.026 nan 8.300 nan 0.000 0.602 37 P HA -0.031 nan 4.420 nan 0.000 0.266 37 P C -0.600 176.790 177.300 0.150 0.000 1.193 37 P CA 0.074 63.236 63.100 0.103 0.000 0.770 37 P CB 0.381 32.112 31.700 0.050 0.000 0.836 38 E N 1.863 122.136 120.200 0.121 0.000 1.999 38 E HA 0.146 4.496 4.350 -0.001 0.000 0.296 38 E C -0.030 176.650 176.600 0.132 0.000 1.187 38 E CA 0.042 56.524 56.400 0.137 0.000 1.229 38 E CB -0.300 29.471 29.700 0.117 0.000 1.131 38 E HN 0.219 nan 8.360 nan 0.000 0.478 39 V N -1.378 118.632 119.914 0.161 0.000 3.001 39 V HA 0.466 4.586 4.120 -0.001 0.000 0.314 39 V C 0.082 176.339 176.094 0.273 0.000 1.099 39 V CA -1.373 61.034 62.300 0.180 0.000 0.989 39 V CB 1.664 33.568 31.823 0.134 0.000 1.040 39 V HN 0.321 nan 8.190 nan 0.000 0.434 40 F N 2.676 122.700 119.950 0.123 0.000 2.569 40 F HA 0.438 4.964 4.527 -0.000 0.000 0.395 40 F C 1.109 177.063 175.800 0.256 0.000 1.028 40 F CA 0.159 58.267 58.000 0.179 0.000 1.158 40 F CB 0.117 39.222 39.000 0.174 0.000 1.023 40 F HN 0.992 nan 8.300 nan 0.000 0.547 41 A N 5.111 127.989 122.820 0.096 0.000 2.407 41 A HA 0.167 4.486 4.320 -0.001 0.000 0.248 41 A C 1.226 178.706 177.584 -0.172 0.000 1.082 41 A CA 0.000 52.030 52.037 -0.012 0.000 0.785 41 A CB 0.468 19.456 19.000 -0.020 0.000 1.020 41 A HN 0.900 nan 8.150 nan 0.000 0.489 42 T N 2.243 116.775 114.554 -0.036 0.000 2.788 42 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 42 T C 2.026 176.590 174.700 -0.226 0.000 1.044 42 T CA 1.980 64.044 62.100 -0.060 0.000 1.139 42 T CB -0.389 68.545 68.868 0.111 0.000 0.867 42 T HN 0.916 nan 8.240 nan 0.000 0.454 43 G N 0.684 109.329 108.800 -0.259 0.000 2.432 43 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.219 43 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.219 43 G C 0.467 175.140 174.900 -0.378 0.000 1.135 43 G CA 0.203 45.112 45.100 -0.317 0.000 0.767 43 G HN 0.322 nan 8.290 nan 0.000 0.550 47 G N 0.567 109.321 108.800 -0.077 0.000 2.422 47 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.218 47 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.218 47 G C 0.662 175.621 174.900 0.097 0.000 1.140 47 G CA 1.233 46.322 45.100 -0.019 0.000 0.775 47 G HN 0.274 nan 8.290 nan 0.000 0.545 51 W N 2.757 123.980 121.300 -0.129 0.000 2.381 51 W HA 0.124 4.783 4.660 -0.001 0.000 0.301 51 W C 2.054 178.458 176.519 -0.192 0.000 1.205 51 W CA 2.182 59.483 57.345 -0.073 0.000 1.285 51 W CB -0.597 28.899 29.460 0.061 0.000 1.133 51 W HN 0.122 nan 8.180 nan 0.000 0.521 52 A N -0.180 122.488 122.820 -0.254 0.000 1.908 52 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 52 A C 2.162 179.522 177.584 -0.373 0.000 1.181 52 A CA 2.161 53.878 52.037 -0.534 0.000 0.627 52 A CB -1.403 17.297 19.000 -0.499 0.000 0.818 52 A HN 0.324 nan 8.150 nan 0.000 0.445 53 C N -1.438 117.586 119.300 -0.460 0.000 2.446 53 C HA -0.016 4.444 4.460 -0.001 0.000 0.277 53 C C 2.709 177.406 174.990 -0.489 0.000 1.275 53 C CA 0.786 59.284 59.018 -0.867 0.000 1.727 53 C CB -1.241 25.929 27.740 -0.951 0.000 2.010 53 C HN 0.454 nan 8.230 nan 0.000 0.486 54 V N 1.083 120.876 119.914 -0.201 0.000 2.287 54 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 54 V C 2.612 178.644 176.094 -0.104 0.000 1.053 54 V CA 1.987 64.246 62.300 -0.068 0.000 1.027 54 V CB -0.659 31.188 31.823 0.040 0.000 0.646 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 R N -0.110 120.279 120.500 -0.186 0.000 2.096 55 R HA 0.027 4.367 4.340 -0.001 0.000 0.235 55 R C 1.347 177.349 176.300 -0.497 0.000 1.127 55 R CA 0.962 56.857 56.100 -0.342 0.000 0.968 55 R CB -0.367 29.623 30.300 -0.517 0.000 0.861 55 R HN 0.559 nan 8.270 nan 0.000 0.440 59 P HA 0.033 nan 4.420 nan 0.000 0.230 59 P C 0.387 177.471 177.300 -0.360 0.000 1.158 59 P CA 1.067 63.996 63.100 -0.284 0.000 0.769 59 P CB -0.195 31.213 31.700 -0.487 0.000 0.807 60 Y N -1.565 118.741 120.300 0.009 0.000 2.507 60 Y HA 0.255 4.804 4.550 -0.001 0.000 0.254 60 Y C 0.878 176.786 175.900 0.015 0.000 1.171 60 Y CA -0.387 57.722 58.100 0.015 0.000 1.238 60 Y CB -0.030 38.445 38.460 0.025 0.000 1.148 60 Y HN -0.161 nan 8.280 nan 0.000 0.525 61 L N 1.371 122.663 121.223 0.115 0.000 2.292 61 L HA 0.243 4.583 4.340 -0.001 0.000 0.284 61 L C 0.366 177.264 176.870 0.047 0.000 1.065 61 L CA -0.718 54.170 54.840 0.080 0.000 0.806 61 L CB 0.906 43.004 42.059 0.065 0.000 1.175 61 L HN 0.119 nan 8.230 nan 0.000 0.431 62 E N 3.601 123.828 120.200 0.045 0.000 2.435 62 E HA 0.245 4.594 4.350 -0.001 0.000 0.254 62 E C -2.278 174.343 176.600 0.034 0.000 1.289 62 E CA -1.412 55.006 56.400 0.030 0.000 0.983 62 E CB -0.052 29.661 29.700 0.022 0.000 1.010 62 E HN 0.324 nan 8.360 nan 0.000 0.509 63 P HA 0.267 nan 4.420 nan 0.000 0.295 63 P C -0.681 176.659 177.300 0.066 0.000 1.319 63 P CA -0.681 62.445 63.100 0.044 0.000 0.940 63 P CB 1.155 32.873 31.700 0.030 0.000 1.192 64 G N 1.621 110.491 108.800 0.116 0.000 2.621 64 G HA2 0.174 4.134 3.960 -0.001 0.000 0.306 64 G HA3 0.174 4.134 3.960 -0.001 0.000 0.306 64 G C -0.265 174.728 174.900 0.156 0.000 0.893 64 G CA -0.225 44.942 45.100 0.112 0.000 1.486 64 G HN 0.385 nan 8.290 nan 0.000 0.477 65 E N 0.863 121.125 120.200 0.103 0.000 2.313 65 E HA 0.568 4.918 4.350 -0.001 0.000 0.272 65 E C 0.648 177.277 176.600 0.048 0.000 1.038 65 E CA -0.268 56.185 56.400 0.089 0.000 0.863 65 E CB 1.782 31.523 29.700 0.068 0.000 1.060 65 E HN 0.497 nan 8.360 nan 0.000 0.402 66 G N 0.401 109.212 108.800 0.018 0.000 3.135 66 G HA2 0.594 4.554 3.960 -0.001 0.000 0.278 66 G HA3 0.594 4.554 3.960 -0.001 0.000 0.278 66 G C -1.110 173.765 174.900 -0.042 0.000 1.302 66 G CA -0.520 44.570 45.100 -0.017 0.000 0.880 66 G HN 0.507 nan 8.290 nan 0.000 0.574 67 S N -1.431 114.227 115.700 -0.070 0.000 2.556 67 S HA 0.775 5.245 4.470 -0.001 0.000 0.271 67 S C -1.322 173.201 174.600 -0.127 0.000 1.135 67 S CA -0.739 57.413 58.200 -0.080 0.000 0.858 67 S CB 1.688 64.882 63.200 -0.010 0.000 1.114 67 S HN 0.619 nan 8.310 nan 0.000 0.468 68 L N 1.424 122.562 121.223 -0.142 0.000 2.362 68 L HA 0.750 5.090 4.340 -0.001 0.000 0.271 68 L C 0.795 177.643 176.870 -0.037 0.000 1.002 68 L CA -0.965 53.801 54.840 -0.123 0.000 0.818 68 L CB 1.966 43.893 42.059 -0.220 0.000 1.298 68 L HN 1.015 nan 8.230 nan 0.000 0.420 69 G N -0.370 108.457 108.800 0.045 0.000 2.406 69 G HA2 0.377 4.337 3.960 -0.001 0.000 0.251 69 G HA3 0.377 4.337 3.960 -0.001 0.000 0.251 69 G C 0.661 175.590 174.900 0.049 0.000 1.271 69 G CA 0.292 45.463 45.100 0.118 0.000 0.859 69 G HN 0.770 nan 8.290 nan 0.000 0.540 70 T N -1.693 112.859 114.554 -0.003 0.000 2.959 70 T HA 0.604 4.953 4.350 -0.001 0.000 0.254 70 T C 0.607 175.325 174.700 0.030 0.000 1.003 70 T CA 0.661 62.767 62.100 0.008 0.000 0.950 70 T CB 0.527 69.386 68.868 -0.015 0.000 1.090 70 T HN 1.393 nan 8.240 nan 0.000 0.503 71 A N 0.477 123.325 122.820 0.047 0.000 2.589 71 A HA 0.779 5.098 4.320 -0.001 0.000 0.296 71 A C -2.085 175.607 177.584 0.181 0.000 1.062 71 A CA -0.791 51.295 52.037 0.081 0.000 0.686 71 A CB 1.506 20.534 19.000 0.046 0.000 1.282 71 A HN 0.366 nan 8.150 nan 0.000 0.404 72 I N 0.846 121.506 120.570 0.150 0.000 2.534 72 I HA 0.652 4.822 4.170 -0.001 0.000 0.288 72 I C -1.236 174.934 176.117 0.089 0.000 1.077 72 I CA -0.206 61.187 61.300 0.155 0.000 1.051 72 I CB 1.748 39.809 38.000 0.101 0.000 1.234 72 I HN 0.835 nan 8.210 nan 0.000 0.425 73 C N 8.761 128.114 119.300 0.088 0.000 2.547 73 C HA 0.845 5.305 4.460 -0.001 0.000 0.327 73 C C -0.964 174.062 174.990 0.060 0.000 1.076 73 C CA -0.239 58.817 59.018 0.064 0.000 1.390 73 C CB -0.348 27.429 27.740 0.060 0.000 1.918 73 C HN 0.676 nan 8.230 nan 0.000 0.438 74 V N 3.386 123.328 119.914 0.045 0.000 3.078 74 V HA 0.902 5.022 4.120 -0.001 0.000 0.311 74 V C -0.009 176.114 176.094 0.048 0.000 1.138 74 V CA -0.346 61.977 62.300 0.039 0.000 1.007 74 V CB 1.597 33.425 31.823 0.008 0.000 1.045 74 V HN 0.753 nan 8.190 nan 0.000 0.432 75 T N -0.862 113.726 114.554 0.058 0.000 2.927 75 T HA 0.619 4.968 4.350 -0.001 0.000 0.281 75 T C -0.526 174.249 174.700 0.126 0.000 0.998 75 T CA -0.315 61.835 62.100 0.085 0.000 1.019 75 T CB 1.252 70.166 68.868 0.077 0.000 1.061 75 T HN 1.120 nan 8.240 nan 0.000 0.518 76 H N 0.392 119.481 119.070 0.033 0.000 3.092 76 H HA 0.368 4.924 4.556 -0.001 0.000 0.308 76 H C 0.606 175.956 175.328 0.036 0.000 1.047 76 H CA -0.610 55.459 56.048 0.035 0.000 1.466 76 H CB 1.005 30.782 29.762 0.026 0.000 1.597 76 H HN 0.916 nan 8.280 nan 0.000 0.512 77 T N 1.059 115.739 114.554 0.209 0.000 3.001 77 T HA 0.522 4.872 4.350 -0.001 0.000 0.251 77 T C 0.549 175.277 174.700 0.048 0.000 1.040 77 T CA 0.248 62.403 62.100 0.092 0.000 0.985 77 T CB 0.668 69.583 68.868 0.079 0.000 1.011 77 T HN 0.418 nan 8.240 nan 0.000 0.509 78 A N 0.363 123.222 122.820 0.065 0.000 2.606 78 A HA 0.886 5.205 4.320 -0.001 0.000 0.293 78 A C -1.027 176.564 177.584 0.012 0.000 1.082 78 A CA -0.706 51.342 52.037 0.018 0.000 0.685 78 A CB 1.102 20.110 19.000 0.013 0.000 1.284 78 A HN 0.713 nan 8.150 nan 0.000 0.408 79 A N 0.256 123.073 122.820 -0.005 0.000 2.325 79 A HA 0.819 5.139 4.320 -0.001 0.000 0.333 79 A C -0.208 177.418 177.584 0.069 0.000 1.155 79 A CA -0.403 51.645 52.037 0.017 0.000 0.814 79 A CB 0.809 19.801 19.000 -0.014 0.000 1.206 79 A HN 0.923 nan 8.150 nan 0.000 0.482 80 T N 4.732 119.368 114.554 0.135 0.000 2.864 80 T HA 0.562 4.911 4.350 -0.001 0.000 0.299 80 T C -2.761 171.994 174.700 0.092 0.000 1.011 80 T CA -0.878 61.286 62.100 0.107 0.000 0.975 80 T CB 1.435 70.386 68.868 0.137 0.000 0.962 80 T HN 0.566 nan 8.240 nan 0.000 0.448 81 P HA 0.363 nan 4.420 nan 0.000 0.274 81 P C -2.833 174.450 177.300 -0.027 0.000 1.246 81 P CA -1.905 61.209 63.100 0.023 0.000 0.795 81 P CB -0.336 31.369 31.700 0.008 0.000 1.006 82 P HA 0.142 nan 4.420 nan 0.000 0.269 82 P C 1.021 178.256 177.300 -0.108 0.000 1.209 82 P CA 1.021 64.062 63.100 -0.100 0.000 0.776 82 P CB -0.040 31.615 31.700 -0.076 0.000 0.876 83 G N 0.088 108.794 108.800 -0.158 0.000 2.284 83 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 83 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 83 G C -0.267 174.548 174.900 -0.141 0.000 1.009 83 G CA -0.450 44.569 45.100 -0.136 0.000 0.625 83 G HN 0.464 nan 8.290 nan 0.000 0.501 84 L N 2.186 123.323 121.223 -0.143 0.000 2.436 84 L HA 0.591 4.931 4.340 -0.001 0.000 0.265 84 L C 0.842 177.602 176.870 -0.184 0.000 1.168 84 L CA 0.363 55.124 54.840 -0.131 0.000 0.815 84 L CB 1.176 43.176 42.059 -0.099 0.000 1.109 84 L HN 0.147 nan 8.230 nan 0.000 0.462 85 T N 2.328 116.798 114.554 -0.141 0.000 2.733 85 T HA 0.405 4.754 4.350 -0.001 0.000 0.294 85 T C -0.188 174.449 174.700 -0.105 0.000 0.956 85 T CA -0.418 61.592 62.100 -0.151 0.000 0.987 85 T CB 0.717 69.516 68.868 -0.114 0.000 0.920 85 T HN 0.229 nan 8.240 nan 0.000 0.470 86 V N 4.733 124.572 119.914 -0.126 0.000 2.406 86 V HA 0.282 4.402 4.120 -0.001 0.000 0.272 86 V C 0.628 176.711 176.094 -0.017 0.000 1.043 86 V CA -0.448 61.820 62.300 -0.053 0.000 0.915 86 V CB 1.200 32.969 31.823 -0.090 0.000 0.988 86 V HN 0.915 nan 8.190 nan 0.000 0.466 87 T N 5.193 119.760 114.554 0.021 0.000 2.743 87 T HA 0.455 4.804 4.350 -0.001 0.000 0.292 87 T C -0.204 174.522 174.700 0.043 0.000 0.972 87 T CA -0.262 61.841 62.100 0.004 0.000 0.967 87 T CB 1.261 70.121 68.868 -0.012 0.000 0.926 87 T HN 0.335 nan 8.240 nan 0.000 0.459 88 V N 4.487 124.433 119.914 0.053 0.000 2.394 88 V HA 0.399 4.519 4.120 -0.001 0.000 0.282 88 V C 0.425 176.521 176.094 0.003 0.000 1.031 88 V CA -0.604 61.740 62.300 0.073 0.000 0.881 88 V CB 1.621 33.529 31.823 0.141 0.000 0.982 88 V HN 0.926 nan 8.190 nan 0.000 0.451 89 T N 4.591 119.150 114.554 0.008 0.000 2.771 89 T HA 0.680 5.029 4.350 -0.001 0.000 0.281 89 T C -0.004 174.728 174.700 0.053 0.000 0.982 89 T CA -0.295 61.803 62.100 -0.004 0.000 0.978 89 T CB 1.463 70.338 68.868 0.012 0.000 0.930 89 T HN 0.856 nan 8.240 nan 0.000 0.447 90 A N 3.117 125.985 122.820 0.080 0.000 2.287 90 A HA 0.639 4.958 4.320 -0.001 0.000 0.317 90 A C -0.208 177.623 177.584 0.411 0.000 1.220 90 A CA -0.717 51.440 52.037 0.199 0.000 0.835 90 A CB 0.718 19.705 19.000 -0.020 0.000 1.180 90 A HN 0.812 nan 8.150 nan 0.000 0.500 91 E N 2.857 123.316 120.200 0.432 0.000 2.165 91 E HA 0.406 4.755 4.350 -0.001 0.000 0.266 91 E C -1.336 175.379 176.600 0.191 0.000 0.889 91 E CA -0.785 55.799 56.400 0.307 0.000 0.756 91 E CB 1.184 30.973 29.700 0.148 0.000 1.131 91 E HN 0.635 nan 8.360 nan 0.000 0.411 92 L N 5.260 126.396 121.223 -0.144 0.000 2.462 92 L HA 0.133 4.472 4.340 -0.001 0.000 0.272 92 L C 0.712 177.370 176.870 -0.353 0.000 1.166 92 L CA 0.517 54.936 54.840 -0.701 0.000 0.880 92 L CB 0.372 41.863 42.059 -0.948 0.000 1.142 92 L HN 0.595 nan 8.230 nan 0.000 0.473 93 R N 2.355 122.654 120.500 -0.334 0.000 2.316 93 R HA 0.310 4.649 4.340 -0.001 0.000 0.201 93 R C -0.120 176.067 176.300 -0.189 0.000 0.888 93 R CA 0.697 56.686 56.100 -0.185 0.000 1.041 93 R CB -0.056 30.182 30.300 -0.103 0.000 1.115 93 R HN 0.754 nan 8.270 nan 0.000 0.559 94 S N -0.914 114.630 115.700 -0.259 0.000 2.580 94 S HA 0.432 4.901 4.470 -0.001 0.000 0.281 94 S C -1.357 173.106 174.600 -0.229 0.000 1.129 94 S CA -0.640 57.440 58.200 -0.200 0.000 0.862 94 S CB 1.670 64.790 63.200 -0.133 0.000 1.090 94 S HN -0.017 nan 8.310 nan 0.000 0.451 95 V N 0.899 120.707 119.914 -0.176 0.000 2.924 95 V HA 0.927 5.046 4.120 -0.001 0.000 0.300 95 V C -1.417 174.614 176.094 -0.106 0.000 1.227 95 V CA 0.476 62.681 62.300 -0.158 0.000 0.954 95 V CB 1.601 33.307 31.823 -0.195 0.000 1.055 95 V HN 1.537 nan 8.190 nan 0.000 0.429 96 E N 3.986 124.136 120.200 -0.083 0.000 2.287 96 E HA 0.291 4.641 4.350 -0.001 0.000 0.238 96 E C 0.033 176.605 176.600 -0.046 0.000 1.113 96 E CA 0.664 57.027 56.400 -0.061 0.000 0.578 96 E CB -0.099 29.562 29.700 -0.064 0.000 1.006 96 E HN 1.146 nan 8.360 nan 0.000 0.433 97 G N -0.092 108.686 108.800 -0.037 0.000 3.104 97 G HA2 0.282 4.241 3.960 -0.001 0.000 0.237 97 G HA3 0.282 4.241 3.960 -0.001 0.000 0.237 97 G C 1.133 176.014 174.900 -0.032 0.000 1.035 97 G CA 0.382 45.457 45.100 -0.041 0.000 0.844 97 G HN 0.323 nan 8.290 nan 0.000 0.531 98 R N -0.246 120.240 120.500 -0.023 0.000 2.362 98 R HA 0.686 5.026 4.340 -0.001 0.000 0.227 98 R C 0.955 177.243 176.300 -0.020 0.000 0.905 98 R CA 0.793 56.884 56.100 -0.014 0.000 1.067 98 R CB -0.619 29.679 30.300 -0.003 0.000 1.078 98 R HN 0.572 nan 8.270 nan 0.000 0.516 99 R N 0.973 121.452 120.500 -0.035 0.000 2.439 99 R HA 0.781 5.120 4.340 -0.001 0.000 0.310 99 R C -0.652 175.607 176.300 -0.069 0.000 0.955 99 R CA -0.530 55.545 56.100 -0.042 0.000 0.853 99 R CB 0.226 30.503 30.300 -0.039 0.000 1.171 99 R HN 0.354 nan 8.270 nan 0.000 0.449 100 L N 1.139 122.324 121.223 -0.064 0.000 2.346 100 L HA 0.731 5.071 4.340 -0.001 0.000 0.276 100 L C 0.269 177.048 176.870 -0.151 0.000 1.006 100 L CA -1.216 53.536 54.840 -0.147 0.000 0.817 100 L CB 2.353 44.338 42.059 -0.123 0.000 1.272 100 L HN 0.607 nan 8.230 nan 0.000 0.421 101 S N 1.651 117.189 115.700 -0.271 0.000 2.498 101 S HA 0.625 5.095 4.470 -0.001 0.000 0.317 101 S C -1.472 172.971 174.600 -0.262 0.000 1.090 101 S CA -0.456 57.648 58.200 -0.161 0.000 1.089 101 S CB 0.528 63.667 63.200 -0.101 0.000 0.997 101 S HN 0.438 nan 8.310 nan 0.000 0.470 102 W N 3.300 124.590 121.300 -0.016 0.000 2.606 102 W HA 0.588 5.248 4.660 -0.001 0.000 0.332 102 W C 0.153 176.699 176.519 0.046 0.000 1.052 102 W CA -0.977 56.384 57.345 0.026 0.000 1.223 102 W CB 0.917 30.418 29.460 0.068 0.000 1.383 102 W HN 0.593 nan 8.180 nan 0.000 0.524 103 R N 2.513 123.172 120.500 0.264 0.000 2.221 103 R HA 0.581 4.921 4.340 -0.001 0.000 0.327 103 R C -1.124 175.306 176.300 0.218 0.000 1.033 103 R CA -0.370 55.842 56.100 0.187 0.000 0.887 103 R CB 0.407 30.776 30.300 0.115 0.000 1.057 103 R HN 0.407 nan 8.270 nan 0.000 0.455 104 V N 0.925 120.943 119.914 0.173 0.000 2.715 104 V HA 0.849 4.968 4.120 -0.001 0.000 0.310 104 V C -0.527 175.623 176.094 0.095 0.000 1.054 104 V CA -0.708 61.672 62.300 0.133 0.000 0.928 104 V CB 1.851 33.741 31.823 0.112 0.000 1.007 104 V HN 0.744 nan 8.190 nan 0.000 0.437 105 S N 1.740 117.488 115.700 0.080 0.000 2.537 105 S HA 0.912 5.381 4.470 -0.001 0.000 0.270 105 S C -0.795 173.854 174.600 0.081 0.000 1.142 105 S CA 0.170 58.416 58.200 0.078 0.000 0.870 105 S CB 1.742 64.989 63.200 0.078 0.000 1.112 105 S HN 2.166 nan 8.310 nan 0.000 0.466 106 A N 2.471 125.349 122.820 0.096 0.000 2.549 106 A HA 0.799 5.119 4.320 -0.001 0.000 0.297 106 A C -1.457 176.220 177.584 0.155 0.000 1.061 106 A CA -0.451 51.655 52.037 0.116 0.000 0.690 106 A CB 1.392 20.458 19.000 0.109 0.000 1.287 106 A HN 0.987 nan 8.150 nan 0.000 0.402 107 H N 0.357 119.453 119.070 0.044 0.000 2.894 107 H HA 0.498 5.053 4.556 -0.001 0.000 0.367 107 H C -0.718 174.622 175.328 0.020 0.000 1.144 107 H CA -0.237 55.832 56.048 0.035 0.000 1.180 107 H CB 1.839 31.611 29.762 0.016 0.000 1.758 107 H HN 0.635 nan 8.280 nan 0.000 0.541 108 D N 2.395 122.761 120.400 -0.057 0.000 2.424 108 D HA 0.193 4.833 4.640 -0.001 0.000 0.220 108 D C 1.443 177.776 176.300 0.055 0.000 1.150 108 D CA 0.418 54.417 54.000 -0.002 0.000 0.831 108 D CB 0.337 41.114 40.800 -0.039 0.000 0.981 108 D HN 0.903 nan 8.370 nan 0.000 0.500 109 G N -0.710 108.263 108.800 0.289 0.000 2.268 109 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.240 109 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.240 109 G C 0.927 175.944 174.900 0.195 0.000 1.010 109 G CA 0.357 45.602 45.100 0.242 0.000 0.618 109 G HN 0.353 nan 8.290 nan 0.000 0.516 110 V N -0.009 119.930 119.914 0.042 0.000 2.911 110 V HA 0.325 4.444 4.120 -0.001 0.000 0.237 110 V C 0.567 176.598 176.094 -0.105 0.000 1.156 110 V CA 1.517 63.818 62.300 0.001 0.000 1.180 110 V CB 0.438 32.247 31.823 -0.024 0.000 0.932 110 V HN 0.350 nan 8.190 nan 0.000 0.483 111 D N -0.163 120.032 120.400 -0.342 0.000 2.671 111 D HA 0.429 5.069 4.640 -0.001 0.000 0.232 111 D C -0.772 175.046 176.300 -0.804 0.000 1.114 111 D CA -0.482 53.280 54.000 -0.397 0.000 0.858 111 D CB 2.351 43.053 40.800 -0.163 0.000 1.544 111 D HN 0.060 nan 8.370 nan 0.000 0.471 112 E N 0.592 120.505 120.200 -0.478 0.000 2.376 112 E HA 0.129 4.478 4.350 -0.001 0.000 0.266 112 E C 0.837 177.405 176.600 -0.053 0.000 1.009 112 E CA 0.239 56.549 56.400 -0.150 0.000 0.902 112 E CB 0.453 30.195 29.700 0.070 0.000 0.972 112 E HN 0.490 nan 8.360 nan 0.000 0.439 113 I N 0.708 121.292 120.570 0.024 0.000 4.288 113 I HA 0.549 4.718 4.170 -0.001 0.000 0.331 113 I C 0.691 176.913 176.117 0.176 0.000 1.322 113 I CA -0.176 61.199 61.300 0.125 0.000 1.149 113 I CB 0.859 38.961 38.000 0.170 0.000 1.112 113 I HN 0.410 nan 8.210 nan 0.000 0.403 114 G N 0.859 109.719 108.800 0.100 0.000 2.404 114 G HA2 0.491 4.451 3.960 -0.001 0.000 0.298 114 G HA3 0.491 4.451 3.960 -0.001 0.000 0.298 114 G C -1.303 173.633 174.900 0.059 0.000 1.577 114 G CA 0.091 45.232 45.100 0.068 0.000 0.847 114 G HN 0.448 nan 8.290 nan 0.000 0.598 115 S N -0.710 115.024 115.700 0.056 0.000 2.588 115 S HA 1.014 5.484 4.470 -0.001 0.000 0.269 115 S C 0.145 174.781 174.600 0.060 0.000 1.157 115 S CA 0.400 58.637 58.200 0.061 0.000 0.824 115 S CB 1.810 65.050 63.200 0.068 0.000 1.126 115 S HN 2.711 nan 8.310 nan 0.000 0.464 116 G N 0.268 109.110 108.800 0.071 0.000 2.513 116 G HA2 0.467 4.426 3.960 -0.001 0.000 0.182 116 G HA3 0.467 4.426 3.960 -0.001 0.000 0.182 116 G C -1.310 173.650 174.900 0.100 0.000 1.190 116 G CA 0.045 45.190 45.100 0.075 0.000 0.987 116 G HN 1.113 nan 8.290 nan 0.000 0.479 117 T N -0.136 114.486 114.554 0.113 0.000 2.900 117 T HA 0.665 5.014 4.350 -0.001 0.000 0.295 117 T C -1.596 173.232 174.700 0.213 0.000 1.044 117 T CA -0.275 61.914 62.100 0.149 0.000 0.995 117 T CB 1.763 70.692 68.868 0.101 0.000 1.072 117 T HN 0.891 nan 8.240 nan 0.000 0.473 118 H N 1.388 120.543 119.070 0.140 0.000 2.759 118 H HA 0.489 5.044 4.556 -0.001 0.000 0.354 118 H C -0.991 174.458 175.328 0.202 0.000 1.074 118 H CA -0.619 55.508 56.048 0.132 0.000 1.226 118 H CB 1.154 30.971 29.762 0.092 0.000 1.648 118 H HN 0.501 nan 8.280 nan 0.000 0.529 119 E N 4.640 124.660 120.200 -0.299 0.000 2.207 119 E HA 0.555 4.905 4.350 -0.001 0.000 0.270 119 E C -0.475 175.898 176.600 -0.378 0.000 0.927 119 E CA -1.094 55.173 56.400 -0.221 0.000 0.799 119 E CB 2.720 32.373 29.700 -0.078 0.000 1.172 119 E HN 0.550 nan 8.360 nan 0.000 0.404 120 R N 0.244 120.644 120.500 -0.167 0.000 2.808 120 R HA 0.700 5.039 4.340 -0.001 0.000 0.272 120 R C -1.277 175.000 176.300 -0.039 0.000 0.995 120 R CA -0.997 55.040 56.100 -0.105 0.000 0.917 120 R CB 2.264 32.548 30.300 -0.026 0.000 1.217 120 R HN 0.557 nan 8.270 nan 0.000 0.471 121 A N 1.660 124.454 122.820 -0.042 0.000 2.330 121 A HA 0.478 4.797 4.320 -0.001 0.000 0.313 121 A C -0.339 177.221 177.584 -0.040 0.000 1.124 121 A CA -0.683 51.332 52.037 -0.037 0.000 0.774 121 A CB 1.277 20.252 19.000 -0.043 0.000 1.198 121 A HN 0.394 nan 8.150 nan 0.000 0.465 122 V N 3.982 123.888 119.914 -0.014 0.000 2.529 122 V HA 0.199 4.318 4.120 -0.001 0.000 0.292 122 V C 0.347 176.431 176.094 -0.017 0.000 1.028 122 V CA 0.648 62.944 62.300 -0.006 0.000 1.074 122 V CB -0.248 31.586 31.823 0.018 0.000 0.958 122 V HN 0.698 nan 8.190 nan 0.000 0.481 123 I N 1.480 122.028 120.570 -0.036 0.000 2.646 123 I HA 0.516 4.686 4.170 -0.001 0.000 0.299 123 I C 0.064 176.223 176.117 0.069 0.000 1.036 123 I CA -0.840 60.447 61.300 -0.022 0.000 1.074 123 I CB 1.809 39.700 38.000 -0.182 0.000 1.258 123 I HN 0.658 nan 8.210 nan 0.000 0.430 124 H N 5.652 124.737 119.070 0.025 0.000 2.878 124 H HA 0.259 4.814 4.556 -0.001 0.000 0.290 124 H C 0.268 175.646 175.328 0.084 0.000 1.065 124 H CA -0.353 55.722 56.048 0.045 0.000 1.477 124 H CB 1.335 31.125 29.762 0.048 0.000 1.484 124 H HN 0.797 nan 8.280 nan 0.000 0.504 125 L N 3.687 124.849 121.223 -0.101 0.000 2.012 125 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 125 L C 2.431 179.191 176.870 -0.183 0.000 1.073 125 L CA 1.171 55.962 54.840 -0.081 0.000 0.748 125 L CB -0.237 41.815 42.059 -0.012 0.000 0.891 125 L HN 0.672 nan 8.230 nan 0.000 0.431 126 E N 0.197 120.102 120.200 -0.491 0.000 2.106 126 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 126 E C 2.155 178.590 176.600 -0.275 0.000 0.984 126 E CA 0.991 57.195 56.400 -0.327 0.000 0.806 126 E CB -0.009 29.573 29.700 -0.195 0.000 0.750 126 E HN 0.416 nan 8.360 nan 0.000 0.458 127 K N -0.353 119.791 120.400 -0.426 0.000 2.211 127 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 127 K C 1.976 178.577 176.600 0.001 0.000 1.050 127 K CA 0.676 56.920 56.287 -0.072 0.000 0.945 127 K CB -0.145 32.435 32.500 0.134 0.000 0.732 127 K HN 0.047 nan 8.250 nan 0.000 0.451 128 F N 2.249 122.119 119.950 -0.133 0.000 2.149 128 F HA -0.070 4.457 4.527 -0.001 0.000 0.294 128 F C 1.699 177.463 175.800 -0.061 0.000 1.095 128 F CA 1.158 59.116 58.000 -0.070 0.000 1.276 128 F CB -0.133 38.832 39.000 -0.058 0.000 1.023 128 F HN -0.020 nan 8.300 nan 0.000 0.480 129 N N 0.859 119.488 118.700 -0.119 0.000 2.289 129 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 129 N C 1.900 177.296 175.510 -0.190 0.000 1.016 129 N CA 1.180 54.123 53.050 -0.178 0.000 0.872 129 N CB -0.508 37.953 38.487 -0.044 0.000 0.973 129 N HN 0.451 nan 8.380 nan 0.000 0.433 130 A N 1.053 123.783 122.820 -0.149 0.000 1.897 130 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 130 A C 2.199 179.700 177.584 -0.140 0.000 1.181 130 A CA 1.090 53.059 52.037 -0.112 0.000 0.620 130 A CB -0.336 18.624 19.000 -0.066 0.000 0.821 130 A HN 0.164 nan 8.150 nan 0.000 0.443 131 K N -0.307 119.984 120.400 -0.181 0.000 2.147 131 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 131 K C 1.688 178.143 176.600 -0.242 0.000 1.049 131 K CA 1.368 57.545 56.287 -0.183 0.000 0.936 131 K CB -0.151 32.246 32.500 -0.171 0.000 0.722 131 K HN 0.283 nan 8.250 nan 0.000 0.446 132 V N 0.612 120.305 119.914 -0.369 0.000 2.488 132 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 132 V C 2.160 178.146 176.094 -0.180 0.000 1.046 132 V CA 1.437 63.540 62.300 -0.328 0.000 1.053 132 V CB -0.402 31.152 31.823 -0.449 0.000 0.679 132 V HN 0.280 nan 8.190 nan 0.000 0.458 133 R N 0.269 120.678 120.500 -0.152 0.000 2.096 133 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 133 R C 2.565 178.820 176.300 -0.075 0.000 1.127 133 R CA 1.669 57.712 56.100 -0.094 0.000 0.968 133 R CB -0.570 29.683 30.300 -0.077 0.000 0.861 133 R HN 0.669 nan 8.270 nan 0.000 0.440 134 Q N 1.325 121.078 119.800 -0.079 0.000 2.443 134 Q HA -0.160 4.179 4.340 -0.001 0.000 0.213 134 Q C 1.689 177.656 176.000 -0.054 0.000 0.982 134 Q CA 1.754 57.522 55.803 -0.058 0.000 0.894 134 Q CB -0.371 28.333 28.738 -0.055 0.000 0.947 134 Q HN 0.365 nan 8.270 nan 0.000 0.480 135 K N -0.976 119.384 120.400 -0.067 0.000 2.399 135 K HA 0.063 4.382 4.320 -0.001 0.000 0.196 135 K C 0.677 177.249 176.600 -0.046 0.000 1.103 135 K CA 0.630 56.882 56.287 -0.057 0.000 0.986 135 K CB 0.796 33.252 32.500 -0.074 0.000 0.952 135 K HN 0.421 nan 8.250 nan 0.000 0.541 136 T N 2.439 116.962 114.554 -0.050 0.000 2.794 136 T HA 0.281 4.631 4.350 -0.001 0.000 0.296 136 T C -2.153 172.531 174.700 -0.028 0.000 0.949 136 T CA -1.708 60.369 62.100 -0.038 0.000 1.101 136 T CB 0.913 69.757 68.868 -0.040 0.000 0.905 136 T HN -0.027 nan 8.240 nan 0.000 0.516 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.012 0.000 0.726