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 3nbk_1_C DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMTGAV CPGSFDPVTL GHVDIFERAA AQFDEVVVAI LVNPAKTGMF DATA SEQUENCE DLDERIAMVK ESTTHLPNLR VQVGHGLVVD FVRSCGMTAI VKGLRTGTDF DATA SEQUENCE EYELQMAQMN KHIAGVDTFF VATAPRYSFV SSSLAKEVAM LGGDVSELLP DATA SEQUENCE EPVNRRLRDR LN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.289 177.300 -0.018 0.000 1.155 -4 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 -4 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 -3 R N 0.672 121.163 120.500 -0.016 0.000 2.265 -3 R HA 0.475 4.815 4.340 0.000 0.000 0.194 -3 R C 1.058 177.342 176.300 -0.028 0.000 0.931 -3 R CA 0.620 56.707 56.100 -0.021 0.000 1.032 -3 R CB 0.159 30.451 30.300 -0.014 0.000 0.980 -3 R HN 0.805 nan 8.270 nan 0.000 0.497 -2 G N 0.549 109.338 108.800 -0.019 0.000 2.542 -2 G HA2 -0.344 3.616 3.960 0.000 0.000 0.235 -2 G HA3 -0.344 3.616 3.960 0.000 0.000 0.235 -2 G C 0.451 175.357 174.900 0.011 0.000 1.286 -2 G CA 0.114 45.206 45.100 -0.013 0.000 0.904 -2 G HN 0.307 nan 8.290 nan 0.000 0.577 -1 S N -1.134 114.592 115.700 0.044 0.000 2.554 -1 S HA 0.459 4.929 4.470 0.000 0.000 0.227 -1 S C 0.472 175.167 174.600 0.159 0.000 1.050 -1 S CA 1.088 59.340 58.200 0.087 0.000 0.927 -1 S CB 0.123 63.380 63.200 0.094 0.000 0.859 -1 S HN 2.084 nan 8.310 nan 0.000 0.494 0 H N -0.862 118.203 119.070 -0.009 0.000 2.961 0 H HA 0.684 5.240 4.556 0.000 0.000 0.371 0 H C -0.902 174.426 175.328 0.001 0.000 1.190 0 H CA -1.153 54.893 56.048 -0.002 0.000 1.138 0 H CB 1.199 30.963 29.762 0.003 0.000 1.816 0 H HN 0.142 nan 8.280 nan 0.000 0.551 1 M N 3.296 122.896 119.600 0.000 0.000 2.162 1 M HA 0.256 4.736 4.480 0.000 0.000 0.356 1 M C -0.673 175.582 176.300 -0.075 0.000 1.303 1 M CA -0.162 55.106 55.300 -0.053 0.000 1.116 1 M CB 0.690 33.292 32.600 0.003 0.000 1.632 1 M HN 0.937 nan 8.290 nan 0.000 0.469 2 T N 1.661 116.157 114.554 -0.097 0.000 2.932 2 T HA 0.951 5.301 4.350 0.000 0.000 0.289 2 T C -0.255 174.524 174.700 0.132 0.000 1.039 2 T CA -0.738 61.366 62.100 0.006 0.000 1.024 2 T CB 1.957 70.784 68.868 -0.069 0.000 1.090 2 T HN 0.810 nan 8.240 nan 0.000 0.496 3 G N -0.470 108.434 108.800 0.174 0.000 2.733 3 G HA2 0.745 4.705 3.960 0.000 0.000 0.297 3 G HA3 0.745 4.705 3.960 0.000 0.000 0.297 3 G C -1.494 173.258 174.900 -0.246 0.000 1.422 3 G CA -0.580 44.531 45.100 0.017 0.000 0.942 3 G HN 1.115 nan 8.290 nan 0.000 0.510 4 A N 0.533 123.063 122.820 -0.482 0.000 2.435 4 A HA 0.833 5.154 4.320 0.000 0.000 0.304 4 A C -0.887 176.526 177.584 -0.284 0.000 1.064 4 A CA -0.601 51.061 52.037 -0.626 0.000 0.727 4 A CB 2.044 20.235 19.000 -1.349 0.000 1.284 4 A HN 1.238 nan 8.150 nan 0.000 0.415 5 V N 0.568 120.386 119.914 -0.160 0.000 2.427 5 V HA 0.308 4.428 4.120 0.000 0.000 0.286 5 V C -0.353 175.707 176.094 -0.056 0.000 1.034 5 V CA -0.436 61.834 62.300 -0.051 0.000 0.893 5 V CB 1.222 33.082 31.823 0.062 0.000 0.982 5 V HN 0.930 nan 8.190 nan 0.000 0.452 6 C N 7.747 127.033 119.300 -0.023 0.000 2.184 6 C HA 0.454 4.914 4.460 0.000 0.000 0.328 6 C C -2.122 172.969 174.990 0.168 0.000 1.081 6 C CA -1.187 57.900 59.018 0.115 0.000 1.533 6 C CB 0.036 27.922 27.740 0.244 0.000 1.905 6 C HN 0.659 nan 8.230 nan 0.000 0.439 7 P HA 0.690 nan 4.420 nan 0.000 0.287 7 P C -0.160 177.089 177.300 -0.085 0.000 1.270 7 P CA 0.427 63.521 63.100 -0.010 0.000 0.844 7 P CB 2.115 33.751 31.700 -0.107 0.000 1.068 8 G N -0.324 108.292 108.800 -0.305 0.000 2.328 8 G HA2 0.303 4.263 3.960 0.000 0.000 0.295 8 G HA3 0.303 4.263 3.960 0.000 0.000 0.295 8 G C 0.377 174.831 174.900 -0.743 0.000 1.413 8 G CA 0.004 44.584 45.100 -0.867 0.000 0.817 8 G HN 0.376 nan 8.290 nan 0.000 0.546 9 S N -1.085 114.229 115.700 -0.644 0.000 2.458 9 S HA 0.198 4.668 4.470 0.000 0.000 0.223 9 S C 0.950 175.447 174.600 -0.171 0.000 1.019 9 S CA 0.983 59.007 58.200 -0.293 0.000 0.937 9 S CB -0.366 62.744 63.200 -0.150 0.000 0.788 9 S HN 1.480 nan 8.310 nan 0.000 0.511 10 F N 1.939 121.832 119.950 -0.096 0.000 2.738 10 F HA -0.130 4.397 4.527 0.000 0.000 0.232 10 F C 0.055 175.860 175.800 0.008 0.000 1.025 10 F CA 0.479 58.416 58.000 -0.105 0.000 0.895 10 F CB -2.179 36.742 39.000 -0.131 0.000 0.839 10 F HN 0.340 nan 8.300 nan 0.000 0.850 11 D N 1.493 122.003 120.400 0.183 0.000 2.502 11 D HA 0.331 4.971 4.640 0.000 0.000 0.301 11 D C -2.555 173.925 176.300 0.299 0.000 1.202 11 D CA -1.770 52.378 54.000 0.246 0.000 0.878 11 D CB 1.173 42.088 40.800 0.192 0.000 1.062 11 D HN 0.076 nan 8.370 nan 0.000 0.499 12 P HA 0.204 nan 4.420 nan 0.000 0.285 12 P C -0.119 177.299 177.300 0.198 0.000 1.285 12 P CA -0.779 62.383 63.100 0.102 0.000 0.854 12 P CB 1.484 33.117 31.700 -0.113 0.000 1.180 13 V N 1.133 121.155 119.914 0.180 0.000 2.694 13 V HA 0.123 4.243 4.120 0.000 0.000 0.306 13 V C 0.485 176.706 176.094 0.212 0.000 1.054 13 V CA 1.133 63.618 62.300 0.309 0.000 1.161 13 V CB -0.029 31.860 31.823 0.110 0.000 0.916 13 V HN 0.952 nan 8.190 nan 0.000 0.490 14 T N 4.237 118.949 114.554 0.264 0.000 2.938 14 T HA 0.460 4.810 4.350 0.000 0.000 0.285 14 T C 0.955 175.510 174.700 -0.242 0.000 1.028 14 T CA -0.683 61.360 62.100 -0.095 0.000 1.005 14 T CB 1.299 70.010 68.868 -0.262 0.000 1.157 14 T HN 0.438 nan 8.240 nan 0.000 0.550 15 L N 0.532 121.518 121.223 -0.395 0.000 2.362 15 L HA 0.149 4.489 4.340 0.000 0.000 0.219 15 L C 2.835 179.306 176.870 -0.665 0.000 1.134 15 L CA 1.157 55.597 54.840 -0.666 0.000 0.807 15 L CB -0.886 40.469 42.059 -1.174 0.000 0.927 15 L HN 1.021 nan 8.230 nan 0.000 0.447 16 G N -0.608 107.906 108.800 -0.478 0.000 2.421 16 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 16 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 16 G C 1.202 175.908 174.900 -0.325 0.000 1.171 16 G CA 0.776 45.686 45.100 -0.317 0.000 0.775 16 G HN 0.446 nan 8.290 nan 0.000 0.543 17 H N -0.531 118.360 119.070 -0.299 0.000 2.357 17 H HA -0.002 4.554 4.556 0.000 0.000 0.301 17 H C 2.752 177.464 175.328 -1.026 0.000 1.082 17 H CA 0.867 56.585 56.048 -0.550 0.000 1.342 17 H CB 0.053 29.564 29.762 -0.419 0.000 1.389 17 H HN 0.209 nan 8.280 nan 0.000 0.511 18 V N 0.933 120.505 119.914 -0.571 0.000 2.407 18 V HA -0.254 3.866 4.120 0.000 0.000 0.248 18 V C 2.040 178.031 176.094 -0.172 0.000 1.055 18 V CA 2.059 64.144 62.300 -0.358 0.000 1.049 18 V CB -0.400 31.358 31.823 -0.109 0.000 0.662 18 V HN 0.478 nan 8.190 nan 0.000 0.455 19 D N 0.194 120.496 120.400 -0.163 0.000 2.104 19 D HA -0.190 4.451 4.640 0.000 0.000 0.194 19 D C 1.900 178.204 176.300 0.007 0.000 0.994 19 D CA 1.471 55.463 54.000 -0.014 0.000 0.830 19 D CB -0.076 40.757 40.800 0.055 0.000 0.959 19 D HN 0.281 nan 8.370 nan 0.000 0.452 20 I N -0.004 120.529 120.570 -0.062 0.000 2.353 20 I HA -0.172 3.998 4.170 0.000 0.000 0.248 20 I C 2.278 178.479 176.117 0.140 0.000 1.119 20 I CA 0.829 62.147 61.300 0.031 0.000 1.417 20 I CB -1.426 36.597 38.000 0.037 0.000 1.078 20 I HN 0.161 nan 8.210 nan 0.000 0.421 21 F N 1.501 121.476 119.950 0.043 0.000 2.126 21 F HA -0.232 4.295 4.527 0.000 0.000 0.299 21 F C 2.553 178.345 175.800 -0.013 0.000 1.096 21 F CA 0.850 58.842 58.000 -0.013 0.000 1.255 21 F CB -0.358 38.600 39.000 -0.069 0.000 0.997 21 F HN 0.172 nan 8.300 nan 0.000 0.479 22 E N 0.205 120.522 120.200 0.194 0.000 2.077 22 E HA -0.175 4.175 4.350 0.000 0.000 0.193 22 E C 2.288 178.950 176.600 0.104 0.000 0.989 22 E CA 0.725 57.196 56.400 0.117 0.000 0.800 22 E CB -0.081 29.699 29.700 0.133 0.000 0.746 22 E HN 0.300 nan 8.360 nan 0.000 0.452 23 R N 0.635 121.204 120.500 0.115 0.000 2.073 23 R HA -0.063 4.277 4.340 0.000 0.000 0.234 23 R C 2.299 178.683 176.300 0.141 0.000 1.134 23 R CA 1.264 57.429 56.100 0.108 0.000 0.952 23 R CB -0.961 29.405 30.300 0.110 0.000 0.850 23 R HN 0.158 nan 8.270 nan 0.000 0.433 24 A N 1.670 124.598 122.820 0.180 0.000 1.902 24 A HA -0.058 4.262 4.320 0.000 0.000 0.217 24 A C 2.444 180.165 177.584 0.228 0.000 1.181 24 A CA 1.927 54.111 52.037 0.244 0.000 0.623 24 A CB -0.614 18.466 19.000 0.135 0.000 0.818 24 A HN 0.371 nan 8.150 nan 0.000 0.443 25 A N -0.470 122.422 122.820 0.120 0.000 2.015 25 A HA 0.241 4.561 4.320 0.000 0.000 0.219 25 A C 2.354 179.970 177.584 0.053 0.000 1.163 25 A CA 1.777 53.852 52.037 0.063 0.000 0.646 25 A CB -0.715 18.285 19.000 0.000 0.000 0.806 25 A HN 1.026 nan 8.150 nan 0.000 0.448 26 A N -1.658 121.193 122.820 0.052 0.000 2.067 26 A HA 0.001 4.321 4.320 0.000 0.000 0.217 26 A C 1.879 179.447 177.584 -0.027 0.000 1.156 26 A CA 1.135 53.181 52.037 0.014 0.000 0.683 26 A CB -0.076 18.934 19.000 0.018 0.000 0.808 26 A HN 0.438 nan 8.150 nan 0.000 0.455 27 Q N -1.848 117.939 119.800 -0.021 0.000 2.217 27 Q HA 0.352 4.692 4.340 0.000 0.000 0.217 27 Q C -1.106 174.562 176.000 -0.553 0.000 0.844 27 Q CA 0.237 55.897 55.803 -0.237 0.000 0.957 27 Q CB 0.605 29.195 28.738 -0.245 0.000 1.127 27 Q HN 0.591 nan 8.270 nan 0.000 0.503 28 F N -0.419 119.473 119.950 -0.097 0.000 2.599 28 F HA 0.293 4.820 4.527 0.000 0.000 0.311 28 F C 1.071 176.815 175.800 -0.093 0.000 1.076 28 F CA -0.965 56.968 58.000 -0.112 0.000 0.937 28 F CB 1.556 40.492 39.000 -0.107 0.000 1.282 28 F HN -0.257 nan 8.300 nan 0.000 0.460 29 D N 0.652 121.098 120.400 0.077 0.000 2.144 29 D HA -0.083 4.557 4.640 0.000 0.000 0.199 29 D C -0.135 176.182 176.300 0.029 0.000 0.984 29 D CA 1.576 55.587 54.000 0.018 0.000 0.834 29 D CB 0.339 41.130 40.800 -0.015 0.000 0.955 29 D HN 0.586 nan 8.370 nan 0.000 0.465 30 E N -0.345 119.885 120.200 0.050 0.000 2.314 30 E HA 0.494 4.844 4.350 0.000 0.000 0.272 30 E C -1.181 175.408 176.600 -0.019 0.000 0.884 30 E CA -0.599 55.803 56.400 0.003 0.000 0.753 30 E CB 3.396 33.088 29.700 -0.013 0.000 1.213 30 E HN -0.257 nan 8.360 nan 0.000 0.432 31 V N 2.132 122.012 119.914 -0.056 0.000 2.656 31 V HA 0.437 4.557 4.120 0.000 0.000 0.307 31 V C -0.754 175.272 176.094 -0.114 0.000 1.051 31 V CA -0.836 61.401 62.300 -0.105 0.000 0.893 31 V CB 2.014 33.775 31.823 -0.104 0.000 0.999 31 V HN 0.423 nan 8.190 nan 0.000 0.426 32 V N 4.577 124.431 119.914 -0.099 0.000 2.444 32 V HA 0.407 4.527 4.120 0.000 0.000 0.294 32 V C -0.214 175.802 176.094 -0.130 0.000 1.022 32 V CA -0.712 61.552 62.300 -0.061 0.000 0.850 32 V CB 1.933 33.819 31.823 0.105 0.000 0.992 32 V HN 0.608 nan 8.190 nan 0.000 0.426 33 V N 4.433 124.186 119.914 -0.269 0.000 2.408 33 V HA 0.578 4.698 4.120 0.000 0.000 0.267 33 V C 0.711 176.657 176.094 -0.248 0.000 1.047 33 V CA -0.144 61.934 62.300 -0.370 0.000 0.937 33 V CB 1.243 32.601 31.823 -0.775 0.000 0.999 33 V HN 0.978 nan 8.190 nan 0.000 0.472 34 A N 7.130 129.792 122.820 -0.264 0.000 2.249 34 A HA 0.735 5.055 4.320 0.000 0.000 0.314 34 A C -0.338 177.124 177.584 -0.204 0.000 1.290 34 A CA -0.494 51.216 52.037 -0.545 0.000 0.893 34 A CB 0.212 18.451 19.000 -1.269 0.000 1.165 34 A HN 0.800 nan 8.150 nan 0.000 0.530 35 I N 3.625 124.106 120.570 -0.147 0.000 2.297 35 I HA 0.205 4.375 4.170 0.000 0.000 0.291 35 I C -0.941 175.102 176.117 -0.123 0.000 1.033 35 I CA -0.141 61.159 61.300 -0.000 0.000 1.253 35 I CB 0.868 38.899 38.000 0.051 0.000 1.396 35 I HN 0.471 nan 8.210 nan 0.000 0.476 36 L N 7.738 128.884 121.223 -0.127 0.000 2.295 36 L HA 0.382 4.722 4.340 0.000 0.000 0.281 36 L C -0.104 176.715 176.870 -0.084 0.000 1.018 36 L CA -0.437 54.324 54.840 -0.133 0.000 0.841 36 L CB 1.624 43.600 42.059 -0.137 0.000 1.218 36 L HN 0.358 nan 8.230 nan 0.000 0.424 37 V N 4.051 123.929 119.914 -0.059 0.000 2.498 37 V HA 0.291 4.411 4.120 0.000 0.000 0.279 37 V C 0.159 176.251 176.094 -0.003 0.000 1.048 37 V CA -0.417 61.871 62.300 -0.019 0.000 0.967 37 V CB 1.384 33.212 31.823 0.007 0.000 0.988 37 V HN 0.801 nan 8.190 nan 0.000 0.473 38 N N 8.767 127.466 118.700 -0.001 0.000 2.431 38 N HA 0.277 5.017 4.740 0.000 0.000 0.265 38 N C -1.791 173.730 175.510 0.019 0.000 1.184 38 N CA -1.794 51.261 53.050 0.009 0.000 0.943 38 N CB 1.369 39.858 38.487 0.005 0.000 1.080 38 N HN 0.548 nan 8.380 nan 0.000 0.477 39 P HA 0.148 nan 4.420 nan 0.000 0.258 39 P C -0.412 176.901 177.300 0.022 0.000 1.559 39 P CA 0.162 63.280 63.100 0.030 0.000 0.855 39 P CB 0.071 31.795 31.700 0.040 0.000 1.594 40 A N -0.218 122.612 122.820 0.016 0.000 2.653 40 A HA 0.267 4.587 4.320 0.000 0.000 0.248 40 A C 0.308 177.896 177.584 0.007 0.000 1.211 40 A CA -0.087 51.956 52.037 0.011 0.000 0.991 40 A CB 0.456 19.462 19.000 0.009 0.000 1.252 40 A HN 0.066 nan 8.150 nan 0.000 0.593 41 K N 0.429 120.835 120.400 0.008 0.000 2.615 41 K HA 0.298 4.618 4.320 0.000 0.000 0.249 41 K C -1.275 175.330 176.600 0.008 0.000 0.977 41 K CA -0.332 55.959 56.287 0.006 0.000 0.833 41 K CB 1.708 34.210 32.500 0.004 0.000 1.208 41 K HN 0.008 nan 8.250 nan 0.000 0.443 42 T N 2.391 116.947 114.554 0.004 0.000 2.840 42 T HA 0.087 4.437 4.350 0.000 0.000 0.276 42 T C 0.719 175.418 174.700 -0.002 0.000 0.912 42 T CA 0.060 62.161 62.100 0.003 0.000 1.116 42 T CB 0.045 68.911 68.868 -0.004 0.000 0.895 42 T HN 0.680 nan 8.240 nan 0.000 0.570 43 G N 2.565 111.372 108.800 0.011 0.000 2.684 43 G HA2 0.255 4.215 3.960 0.000 0.000 0.255 43 G HA3 0.255 4.215 3.960 0.000 0.000 0.255 43 G C 1.145 176.028 174.900 -0.027 0.000 1.219 43 G CA -0.555 44.554 45.100 0.016 0.000 0.901 43 G HN 0.713 nan 8.290 nan 0.000 0.548 44 M N -0.698 118.863 119.600 -0.066 0.000 2.077 44 M HA 0.169 4.649 4.480 0.000 0.000 0.261 44 M C 0.007 176.070 176.300 -0.395 0.000 1.070 44 M CA 1.093 56.210 55.300 -0.305 0.000 1.125 44 M CB 0.011 32.333 32.600 -0.464 0.000 1.339 44 M HN 0.319 nan 8.290 nan 0.000 0.409 45 F N 1.434 121.401 119.950 0.029 0.000 2.421 45 F HA 0.246 4.773 4.527 0.000 0.000 0.337 45 F C 0.246 176.062 175.800 0.028 0.000 1.105 45 F CA -1.622 56.396 58.000 0.029 0.000 1.049 45 F CB 0.607 39.629 39.000 0.037 0.000 1.139 45 F HN 0.236 nan 8.300 nan 0.000 0.479 46 D N 1.613 122.133 120.400 0.200 0.000 2.377 46 D HA 0.049 4.689 4.640 0.000 0.000 0.245 46 D C 1.155 177.529 176.300 0.124 0.000 1.196 46 D CA -0.504 53.571 54.000 0.126 0.000 0.962 46 D CB 0.602 41.454 40.800 0.087 0.000 1.127 46 D HN 0.424 nan 8.370 nan 0.000 0.471 47 L N 0.380 121.655 121.223 0.086 0.000 2.013 47 L HA -0.206 4.134 4.340 0.000 0.000 0.212 47 L C 1.387 178.290 176.870 0.055 0.000 1.073 47 L CA 2.087 56.967 54.840 0.066 0.000 0.753 47 L CB -0.839 41.252 42.059 0.053 0.000 0.890 47 L HN 0.410 nan 8.230 nan 0.000 0.432 48 D N -0.675 119.758 120.400 0.056 0.000 2.144 48 D HA -0.162 4.478 4.640 0.000 0.000 0.199 48 D C 2.131 178.451 176.300 0.034 0.000 0.984 48 D CA 1.150 55.174 54.000 0.041 0.000 0.834 48 D CB -0.037 40.788 40.800 0.041 0.000 0.955 48 D HN 0.442 nan 8.370 nan 0.000 0.465 49 E N 0.583 120.820 120.200 0.061 0.000 2.072 49 E HA -0.063 4.287 4.350 0.000 0.000 0.190 49 E C 2.237 178.821 176.600 -0.026 0.000 0.982 49 E CA 0.427 56.852 56.400 0.041 0.000 0.803 49 E CB -0.147 29.645 29.700 0.153 0.000 0.755 49 E HN 0.354 nan 8.360 nan 0.000 0.453 50 R N 0.447 120.958 120.500 0.018 0.000 2.081 50 R HA -0.078 4.262 4.340 0.000 0.000 0.235 50 R C 2.452 178.731 176.300 -0.034 0.000 1.131 50 R CA 1.017 57.114 56.100 -0.005 0.000 0.960 50 R CB -0.294 30.051 30.300 0.074 0.000 0.856 50 R HN 0.154 nan 8.270 nan 0.000 0.436 51 I N 0.936 121.492 120.570 -0.023 0.000 2.127 51 I HA -0.254 3.916 4.170 0.000 0.000 0.241 51 I C 2.595 178.673 176.117 -0.065 0.000 1.075 51 I CA 1.556 62.827 61.300 -0.049 0.000 1.334 51 I CB -1.346 36.638 38.000 -0.028 0.000 1.040 51 I HN 0.179 nan 8.210 nan 0.000 0.405 52 A N 0.582 123.373 122.820 -0.049 0.000 1.908 52 A HA -0.225 4.095 4.320 0.000 0.000 0.218 52 A C 2.397 179.939 177.584 -0.070 0.000 1.181 52 A CA 1.758 53.765 52.037 -0.051 0.000 0.627 52 A CB -0.585 18.395 19.000 -0.034 0.000 0.818 52 A HN 0.370 nan 8.150 nan 0.000 0.445 53 M N -0.811 118.730 119.600 -0.097 0.000 2.117 53 M HA -0.139 4.341 4.480 0.000 0.000 0.262 53 M C 2.126 178.374 176.300 -0.087 0.000 1.065 53 M CA 1.441 56.673 55.300 -0.114 0.000 1.114 53 M CB -0.463 32.023 32.600 -0.191 0.000 1.361 53 M HN 0.274 nan 8.290 nan 0.000 0.408 54 V N 0.557 120.407 119.914 -0.106 0.000 2.295 54 V HA -0.277 3.843 4.120 0.000 0.000 0.246 54 V C 2.227 178.251 176.094 -0.115 0.000 1.049 54 V CA 1.798 64.020 62.300 -0.130 0.000 1.024 54 V CB -0.705 30.956 31.823 -0.271 0.000 0.648 54 V HN 0.442 nan 8.190 nan 0.000 0.447 55 K N -0.079 120.254 120.400 -0.111 0.000 2.026 55 K HA -0.203 4.117 4.320 0.000 0.000 0.208 55 K C 2.131 178.701 176.600 -0.050 0.000 1.048 55 K CA 1.788 58.021 56.287 -0.091 0.000 0.929 55 K CB -0.233 32.221 32.500 -0.075 0.000 0.713 55 K HN 0.546 nan 8.250 nan 0.000 0.439 56 E N 0.279 120.455 120.200 -0.039 0.000 2.265 56 E HA -0.090 4.260 4.350 0.000 0.000 0.196 56 E C 1.450 178.053 176.600 0.004 0.000 0.996 56 E CA 0.871 57.259 56.400 -0.019 0.000 0.832 56 E CB 0.139 29.823 29.700 -0.028 0.000 0.756 56 E HN 0.132 nan 8.360 nan 0.000 0.491 57 S N -0.210 115.496 115.700 0.010 0.000 2.575 57 S HA -0.015 4.455 4.470 0.000 0.000 0.215 57 S C 1.242 175.938 174.600 0.160 0.000 0.966 57 S CA 0.713 58.947 58.200 0.056 0.000 0.911 57 S CB 0.481 63.704 63.200 0.039 0.000 0.780 57 S HN 0.320 nan 8.310 nan 0.000 0.514 58 T N -1.278 113.336 114.554 0.100 0.000 3.288 58 T HA 0.085 4.435 4.350 0.000 0.000 0.293 58 T C 1.438 176.136 174.700 -0.003 0.000 1.008 58 T CA 0.258 62.382 62.100 0.040 0.000 0.929 58 T CB -0.162 68.643 68.868 -0.104 0.000 1.152 58 T HN 0.272 nan 8.240 nan 0.000 0.517 59 T N 0.386 115.007 114.554 0.112 0.000 2.977 59 T HA -0.207 4.143 4.350 0.000 0.000 0.271 59 T C 1.748 176.502 174.700 0.091 0.000 1.105 59 T CA 1.293 63.433 62.100 0.067 0.000 1.116 59 T CB -0.836 68.068 68.868 0.060 0.000 0.878 59 T HN 0.732 nan 8.240 nan 0.000 0.509 60 H N 0.729 119.793 119.070 -0.010 0.000 2.547 60 H HA 0.324 4.880 4.556 0.000 0.000 0.266 60 H C 0.346 175.673 175.328 -0.001 0.000 0.988 60 H CA -0.422 55.624 56.048 -0.003 0.000 1.147 60 H CB -0.511 29.254 29.762 0.004 0.000 1.365 60 H HN 0.392 nan 8.280 nan 0.000 0.589 61 L N 3.262 124.299 121.223 -0.309 0.000 2.408 61 L HA 0.263 4.603 4.340 0.000 0.000 0.257 61 L C -1.710 175.076 176.870 -0.140 0.000 1.053 61 L CA -1.741 52.944 54.840 -0.258 0.000 0.922 61 L CB 1.927 43.776 42.059 -0.349 0.000 1.261 61 L HN -0.060 nan 8.230 nan 0.000 0.458 62 P HA -0.092 nan 4.420 nan 0.000 0.229 62 P C 0.544 177.807 177.300 -0.061 0.000 1.160 62 P CA 0.897 63.961 63.100 -0.060 0.000 0.777 62 P CB 0.120 31.798 31.700 -0.036 0.000 0.814 63 N N -0.165 118.496 118.700 -0.064 0.000 2.276 63 N HA 0.047 4.787 4.740 0.000 0.000 0.212 63 N C 0.036 175.501 175.510 -0.074 0.000 1.127 63 N CA -0.233 52.784 53.050 -0.055 0.000 0.834 63 N CB -0.419 38.048 38.487 -0.034 0.000 1.014 63 N HN 0.225 nan 8.380 nan 0.000 0.491 64 L N 1.019 122.178 121.223 -0.108 0.000 2.329 64 L HA 0.524 4.864 4.340 0.000 0.000 0.279 64 L C -0.447 176.333 176.870 -0.150 0.000 1.014 64 L CA -0.895 53.854 54.840 -0.152 0.000 0.814 64 L CB 1.236 43.165 42.059 -0.216 0.000 1.257 64 L HN 0.184 nan 8.230 nan 0.000 0.424 65 R N 3.371 123.782 120.500 -0.149 0.000 2.888 65 R HA 0.850 5.190 4.340 0.000 0.000 0.266 65 R C -1.914 174.293 176.300 -0.156 0.000 1.020 65 R CA -0.963 55.059 56.100 -0.129 0.000 0.963 65 R CB 1.832 32.086 30.300 -0.076 0.000 1.197 65 R HN 0.348 nan 8.270 nan 0.000 0.481 66 V N 0.820 120.656 119.914 -0.131 0.000 2.604 66 V HA 0.480 4.600 4.120 0.000 0.000 0.305 66 V C -0.591 175.475 176.094 -0.045 0.000 1.043 66 V CA -0.653 61.562 62.300 -0.143 0.000 0.888 66 V CB 1.410 33.123 31.823 -0.183 0.000 0.995 66 V HN 0.801 nan 8.190 nan 0.000 0.429 67 Q N 2.353 122.154 119.800 0.001 0.000 2.377 67 Q HA 0.618 4.958 4.340 0.000 0.000 0.279 67 Q C -1.767 174.270 176.000 0.063 0.000 1.049 67 Q CA -0.580 55.285 55.803 0.104 0.000 0.825 67 Q CB 2.770 31.681 28.738 0.289 0.000 1.401 67 Q HN 0.558 nan 8.270 nan 0.000 0.404 68 V N 1.798 121.746 119.914 0.057 0.000 2.614 68 V HA 0.567 4.687 4.120 0.000 0.000 0.291 68 V C 0.603 176.698 176.094 0.002 0.000 1.049 68 V CA 0.225 62.491 62.300 -0.056 0.000 1.038 68 V CB 1.110 32.865 31.823 -0.114 0.000 0.980 68 V HN 0.790 nan 8.190 nan 0.000 0.481 69 G N 1.637 110.332 108.800 -0.175 0.000 2.416 69 G HA2 0.526 4.486 3.960 0.000 0.000 0.329 69 G HA3 0.526 4.486 3.960 0.000 0.000 0.329 69 G C 0.026 174.803 174.900 -0.204 0.000 1.173 69 G CA -0.285 44.800 45.100 -0.025 0.000 0.929 69 G HN 0.781 nan 8.290 nan 0.000 0.475 70 H N 0.994 120.139 119.070 0.126 0.000 2.874 70 H HA 0.230 4.786 4.556 0.000 0.000 0.264 70 H C 1.406 176.770 175.328 0.059 0.000 1.007 70 H CA 0.781 56.874 56.048 0.074 0.000 1.207 70 H CB 1.689 31.492 29.762 0.067 0.000 1.487 70 H HN 0.636 nan 8.280 nan 0.000 0.505 71 G N 0.170 109.069 108.800 0.165 0.000 3.366 71 G HA2 0.345 4.305 3.960 0.000 0.000 0.179 71 G HA3 0.345 4.305 3.960 0.000 0.000 0.179 71 G C -0.631 174.318 174.900 0.083 0.000 1.143 71 G CA -0.630 44.538 45.100 0.112 0.000 0.810 71 G HN 0.026 nan 8.290 nan 0.000 0.697 72 L N 1.366 122.636 121.223 0.078 0.000 2.453 72 L HA 0.143 4.483 4.340 0.000 0.000 0.272 72 L C 1.986 178.905 176.870 0.081 0.000 1.182 72 L CA -0.318 54.560 54.840 0.064 0.000 0.858 72 L CB 1.672 43.764 42.059 0.055 0.000 1.120 72 L HN 0.241 nan 8.230 nan 0.000 0.474 73 V N 5.116 125.059 119.914 0.049 0.000 2.392 73 V HA -0.220 3.900 4.120 0.000 0.000 0.249 73 V C 2.092 178.248 176.094 0.103 0.000 1.059 73 V CA 2.383 64.713 62.300 0.051 0.000 1.051 73 V CB 0.223 32.038 31.823 -0.013 0.000 0.658 73 V HN 0.769 nan 8.190 nan 0.000 0.455 74 V N -2.025 117.930 119.914 0.069 0.000 2.515 74 V HA -0.152 3.968 4.120 0.000 0.000 0.250 74 V C 2.225 178.364 176.094 0.076 0.000 1.058 74 V CA 2.228 64.566 62.300 0.064 0.000 1.064 74 V CB -1.092 30.751 31.823 0.033 0.000 0.675 74 V HN 0.491 nan 8.190 nan 0.000 0.461 75 D N 0.019 120.470 120.400 0.084 0.000 2.144 75 D HA -0.097 4.543 4.640 0.000 0.000 0.200 75 D C 1.792 178.142 176.300 0.083 0.000 0.978 75 D CA 1.556 55.597 54.000 0.068 0.000 0.833 75 D CB -0.313 40.526 40.800 0.065 0.000 0.961 75 D HN 0.568 nan 8.370 nan 0.000 0.470 76 F N 1.392 121.343 119.950 0.001 0.000 2.102 76 F HA -0.239 4.288 4.527 0.000 0.000 0.298 76 F C 2.206 177.998 175.800 -0.013 0.000 1.105 76 F CA 1.146 59.143 58.000 -0.005 0.000 1.239 76 F CB -0.152 38.842 39.000 -0.010 0.000 0.991 76 F HN -0.221 nan 8.300 nan 0.000 0.474 77 V N 1.231 121.304 119.914 0.264 0.000 2.287 77 V HA -0.312 3.808 4.120 0.000 0.000 0.248 77 V C 2.511 178.612 176.094 0.011 0.000 1.053 77 V CA 2.248 64.638 62.300 0.151 0.000 1.027 77 V CB -0.737 31.158 31.823 0.120 0.000 0.646 77 V HN 0.303 nan 8.190 nan 0.000 0.447 78 R N -0.069 120.434 120.500 0.005 0.000 2.115 78 R HA -0.078 4.262 4.340 0.000 0.000 0.230 78 R C 2.455 178.718 176.300 -0.062 0.000 1.111 78 R CA 1.529 57.618 56.100 -0.019 0.000 0.976 78 R CB -0.532 29.764 30.300 -0.007 0.000 0.870 78 R HN 0.466 nan 8.270 nan 0.000 0.445 79 S N 0.194 115.829 115.700 -0.108 0.000 2.453 79 S HA -0.073 4.397 4.470 0.000 0.000 0.231 79 S C 1.701 176.183 174.600 -0.197 0.000 1.005 79 S CA 0.669 58.779 58.200 -0.150 0.000 0.949 79 S CB -0.005 63.085 63.200 -0.183 0.000 0.774 79 S HN 0.396 nan 8.310 nan 0.000 0.510 80 C N 1.218 120.371 119.300 -0.245 0.000 2.613 80 C HA 0.441 4.901 4.460 0.000 0.000 0.273 80 C C 1.903 176.833 174.990 -0.099 0.000 1.304 80 C CA -0.193 58.704 59.018 -0.202 0.000 1.702 80 C CB -1.378 26.220 27.740 -0.237 0.000 1.792 80 C HN 0.714 nan 8.230 nan 0.000 0.588 81 G N 0.805 109.563 108.800 -0.070 0.000 2.147 81 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 81 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 81 G C -0.145 174.749 174.900 -0.010 0.000 1.005 81 G CA 0.356 45.436 45.100 -0.033 0.000 0.713 81 G HN 0.518 nan 8.290 nan 0.000 0.515 82 M N -0.832 118.763 119.600 -0.009 0.000 2.821 82 M HA 0.690 5.170 4.480 0.000 0.000 0.304 82 M C 1.104 177.421 176.300 0.028 0.000 1.233 82 M CA -0.024 55.283 55.300 0.013 0.000 0.851 82 M CB 2.079 34.678 32.600 -0.003 0.000 1.723 82 M HN 0.400 nan 8.290 nan 0.000 0.493 83 T N -2.721 111.862 114.554 0.049 0.000 3.403 83 T HA 0.667 5.017 4.350 0.000 0.000 0.308 83 T C -0.440 174.313 174.700 0.088 0.000 0.952 83 T CA -0.433 61.705 62.100 0.063 0.000 0.970 83 T CB 0.085 68.997 68.868 0.074 0.000 1.189 83 T HN 0.710 nan 8.240 nan 0.000 0.528 84 A N 1.101 123.961 122.820 0.067 0.000 2.449 84 A HA 0.861 5.181 4.320 0.000 0.000 0.302 84 A C -1.051 176.528 177.584 -0.008 0.000 1.048 84 A CA -0.858 51.236 52.037 0.096 0.000 0.708 84 A CB 1.308 20.394 19.000 0.143 0.000 1.274 84 A HN 0.490 nan 8.150 nan 0.000 0.410 85 I N 1.629 122.212 120.570 0.022 0.000 2.474 85 I HA 0.484 4.654 4.170 0.000 0.000 0.294 85 I C -0.817 175.286 176.117 -0.023 0.000 1.005 85 I CA -0.974 60.304 61.300 -0.036 0.000 1.113 85 I CB 2.211 40.179 38.000 -0.052 0.000 1.289 85 I HN 0.334 nan 8.210 nan 0.000 0.436 86 V N 6.251 126.136 119.914 -0.048 0.000 2.448 86 V HA 0.485 4.605 4.120 0.000 0.000 0.295 86 V C -0.326 175.793 176.094 0.042 0.000 1.025 86 V CA -0.726 61.580 62.300 0.009 0.000 0.859 86 V CB 1.629 33.459 31.823 0.011 0.000 0.988 86 V HN 0.535 nan 8.190 nan 0.000 0.431 87 K N 3.039 123.457 120.400 0.031 0.000 2.378 87 K HA 0.606 4.926 4.320 0.000 0.000 0.252 87 K C 0.125 176.884 176.600 0.266 0.000 0.931 87 K CA -0.367 56.010 56.287 0.150 0.000 0.794 87 K CB 2.344 34.952 32.500 0.180 0.000 1.181 87 K HN 0.807 nan 8.250 nan 0.000 0.425 88 G N 2.046 110.990 108.800 0.240 0.000 2.448 88 G HA2 0.556 4.516 3.960 0.000 0.000 0.285 88 G HA3 0.556 4.516 3.960 0.000 0.000 0.285 88 G C -0.484 174.535 174.900 0.197 0.000 1.176 88 G CA -0.575 44.644 45.100 0.198 0.000 0.852 88 G HN 0.365 nan 8.290 nan 0.000 0.530 89 L N 1.028 122.327 121.223 0.126 0.000 2.334 89 L HA 0.745 5.085 4.340 0.000 0.000 0.276 89 L C 0.432 177.307 176.870 0.009 0.000 1.014 89 L CA -0.961 53.902 54.840 0.039 0.000 0.815 89 L CB 2.056 44.066 42.059 -0.082 0.000 1.268 89 L HN 0.837 nan 8.230 nan 0.000 0.428 90 R N -0.100 120.401 120.500 0.002 0.000 2.846 90 R HA 0.588 4.928 4.340 0.000 0.000 0.263 90 R C -1.058 175.249 176.300 0.011 0.000 1.080 90 R CA -0.900 55.202 56.100 0.004 0.000 0.961 90 R CB 0.879 31.178 30.300 -0.003 0.000 1.231 90 R HN 0.295 nan 8.270 nan 0.000 0.465 91 T N 0.699 115.276 114.554 0.038 0.000 2.817 91 T HA 0.343 4.693 4.350 0.000 0.000 0.295 91 T C 1.127 175.859 174.700 0.054 0.000 0.958 91 T CA 1.204 63.334 62.100 0.050 0.000 1.157 91 T CB 0.689 69.611 68.868 0.090 0.000 0.898 91 T HN 0.924 nan 8.240 nan 0.000 0.536 92 G N 3.257 112.082 108.800 0.042 0.000 2.176 92 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 92 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 92 G C 0.386 175.319 174.900 0.055 0.000 0.986 92 G CA -0.122 45.006 45.100 0.047 0.000 0.643 92 G HN 0.800 nan 8.290 nan 0.000 0.522 93 T N 1.658 116.246 114.554 0.056 0.000 2.908 93 T HA 0.314 4.664 4.350 0.000 0.000 0.301 93 T C 0.246 175.015 174.700 0.115 0.000 1.019 93 T CA 0.809 62.961 62.100 0.088 0.000 1.152 93 T CB 1.086 70.004 68.868 0.083 0.000 0.966 93 T HN 0.271 nan 8.240 nan 0.000 0.540 94 D N 2.627 123.107 120.400 0.133 0.000 2.508 94 D HA 0.044 4.684 4.640 0.000 0.000 0.224 94 D C 0.592 177.004 176.300 0.187 0.000 1.171 94 D CA -0.563 53.523 54.000 0.144 0.000 1.006 94 D CB -0.313 40.568 40.800 0.134 0.000 1.073 94 D HN 0.427 nan 8.370 nan 0.000 0.513 95 F N 2.627 122.565 119.950 -0.020 0.000 2.234 95 F HA -0.069 4.458 4.527 0.000 0.000 0.299 95 F C 1.662 177.406 175.800 -0.093 0.000 1.087 95 F CA 1.093 59.029 58.000 -0.107 0.000 1.340 95 F CB 0.219 39.129 39.000 -0.151 0.000 1.031 95 F HN 0.261 nan 8.300 nan 0.000 0.500 96 E N -1.122 119.027 120.200 -0.085 0.000 2.110 96 E HA -0.243 4.107 4.350 0.000 0.000 0.193 96 E C 1.894 178.436 176.600 -0.095 0.000 0.988 96 E CA 1.461 57.766 56.400 -0.158 0.000 0.804 96 E CB -0.679 29.001 29.700 -0.035 0.000 0.745 96 E HN 0.542 nan 8.360 nan 0.000 0.458 97 Y N 1.718 121.952 120.300 -0.110 0.000 2.220 97 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 97 Y C 1.855 177.714 175.900 -0.068 0.000 1.129 97 Y CA 1.222 59.281 58.100 -0.069 0.000 1.161 97 Y CB 0.142 38.589 38.460 -0.023 0.000 0.997 97 Y HN -0.052 nan 8.280 nan 0.000 0.522 98 E N 0.345 120.467 120.200 -0.130 0.000 2.097 98 E HA -0.234 4.116 4.350 0.000 0.000 0.196 98 E C 2.325 178.811 176.600 -0.191 0.000 1.000 98 E CA 1.611 57.937 56.400 -0.123 0.000 0.804 98 E CB -0.563 29.155 29.700 0.031 0.000 0.740 98 E HN 0.514 nan 8.360 nan 0.000 0.454 99 L N 0.692 121.634 121.223 -0.469 0.000 2.046 99 L HA -0.203 4.137 4.340 0.000 0.000 0.208 99 L C 2.870 179.616 176.870 -0.208 0.000 1.077 99 L CA 1.138 55.744 54.840 -0.391 0.000 0.747 99 L CB -0.406 41.297 42.059 -0.593 0.000 0.896 99 L HN 0.176 nan 8.230 nan 0.000 0.432 100 Q N 0.047 119.711 119.800 -0.226 0.000 2.050 100 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 100 Q C 2.353 178.234 176.000 -0.199 0.000 0.980 100 Q CA 1.737 57.435 55.803 -0.175 0.000 0.840 100 Q CB -0.022 28.646 28.738 -0.116 0.000 0.898 100 Q HN 0.490 nan 8.270 nan 0.000 0.424 101 M N -0.390 119.013 119.600 -0.329 0.000 2.117 101 M HA -0.162 4.318 4.480 0.000 0.000 0.262 101 M C 2.326 178.561 176.300 -0.109 0.000 1.065 101 M CA 1.393 56.539 55.300 -0.257 0.000 1.114 101 M CB -0.327 32.068 32.600 -0.342 0.000 1.361 101 M HN 0.299 nan 8.290 nan 0.000 0.408 102 A N 0.032 122.822 122.820 -0.050 0.000 1.902 102 A HA -0.184 4.136 4.320 0.000 0.000 0.217 102 A C 2.112 179.682 177.584 -0.022 0.000 1.181 102 A CA 1.358 53.391 52.037 -0.006 0.000 0.623 102 A CB -0.584 18.484 19.000 0.114 0.000 0.818 102 A HN 0.469 nan 8.150 nan 0.000 0.443 103 Q N -1.529 118.252 119.800 -0.031 0.000 2.119 103 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 103 Q C 2.052 178.057 176.000 0.007 0.000 0.972 103 Q CA 1.683 57.474 55.803 -0.020 0.000 0.847 103 Q CB -0.462 28.252 28.738 -0.041 0.000 0.903 103 Q HN 0.687 nan 8.270 nan 0.000 0.433 104 M N 1.452 121.044 119.600 -0.012 0.000 2.117 104 M HA -0.113 4.367 4.480 0.000 0.000 0.262 104 M C 1.313 177.649 176.300 0.061 0.000 1.065 104 M CA 1.466 56.782 55.300 0.027 0.000 1.114 104 M CB -0.316 32.279 32.600 -0.008 0.000 1.361 104 M HN 0.028 nan 8.290 nan 0.000 0.408 105 N N 0.096 118.805 118.700 0.015 0.000 2.188 105 N HA -0.158 4.582 4.740 0.000 0.000 0.184 105 N C 1.677 177.197 175.510 0.017 0.000 1.018 105 N CA 1.205 54.262 53.050 0.011 0.000 0.858 105 N CB -0.398 38.081 38.487 -0.014 0.000 0.989 105 N HN 0.317 nan 8.380 nan 0.000 0.426 106 K N 0.526 120.937 120.400 0.019 0.000 2.057 106 K HA -0.134 4.186 4.320 0.000 0.000 0.206 106 K C 2.037 178.663 176.600 0.043 0.000 1.050 106 K CA 1.249 57.548 56.287 0.019 0.000 0.935 106 K CB -0.531 31.975 32.500 0.009 0.000 0.715 106 K HN 0.264 nan 8.250 nan 0.000 0.439 107 H N 0.589 119.649 119.070 -0.016 0.000 2.319 107 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 107 H C 1.747 177.072 175.328 -0.005 0.000 1.092 107 H CA 2.560 58.602 56.048 -0.010 0.000 1.302 107 H CB -0.192 29.563 29.762 -0.011 0.000 1.373 107 H HN 0.379 nan 8.280 nan 0.000 0.497 108 I N -3.027 117.505 120.570 -0.064 0.000 2.876 108 I HA 0.250 4.420 4.170 0.000 0.000 0.264 108 I C 1.735 177.796 176.117 -0.092 0.000 1.204 108 I CA 1.286 62.516 61.300 -0.117 0.000 1.485 108 I CB 0.160 38.166 38.000 0.009 0.000 1.103 108 I HN 0.316 nan 8.210 nan 0.000 0.446 109 A N 0.492 123.280 122.820 -0.054 0.000 2.701 109 A HA 0.543 4.863 4.320 0.000 0.000 0.241 109 A C 1.519 179.090 177.584 -0.021 0.000 1.231 109 A CA 0.398 52.416 52.037 -0.032 0.000 1.003 109 A CB 0.017 19.013 19.000 -0.007 0.000 1.281 109 A HN 0.717 nan 8.150 nan 0.000 0.600 110 G N -0.484 108.302 108.800 -0.023 0.000 2.153 110 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 110 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 110 G C 0.212 175.116 174.900 0.008 0.000 0.994 110 G CA 0.347 45.442 45.100 -0.007 0.000 0.698 110 G HN 1.008 nan 8.290 nan 0.000 0.521 111 V N 1.403 121.321 119.914 0.007 0.000 2.498 111 V HA 0.361 4.481 4.120 0.000 0.000 0.279 111 V C 0.281 176.372 176.094 -0.004 0.000 1.048 111 V CA -0.683 61.626 62.300 0.016 0.000 0.967 111 V CB 1.471 33.304 31.823 0.016 0.000 0.988 111 V HN 0.269 nan 8.190 nan 0.000 0.473 112 D N 2.682 123.088 120.400 0.010 0.000 2.264 112 D HA 0.411 5.051 4.640 0.000 0.000 0.249 112 D C -0.044 176.186 176.300 -0.116 0.000 1.070 112 D CA 0.011 53.965 54.000 -0.076 0.000 0.912 112 D CB 1.729 42.501 40.800 -0.047 0.000 1.193 112 D HN 0.506 nan 8.370 nan 0.000 0.427 113 T N 1.684 116.059 114.554 -0.298 0.000 2.812 113 T HA 0.423 4.773 4.350 0.000 0.000 0.282 113 T C -0.459 173.870 174.700 -0.618 0.000 0.990 113 T CA -0.507 61.364 62.100 -0.381 0.000 0.960 113 T CB 0.368 68.953 68.868 -0.470 0.000 0.948 113 T HN 0.062 nan 8.240 nan 0.000 0.438 114 F N 2.781 122.538 119.950 -0.322 0.000 2.427 114 F HA 0.601 5.128 4.527 0.000 0.000 0.346 114 F C -0.272 175.360 175.800 -0.281 0.000 1.120 114 F CA -1.230 56.665 58.000 -0.175 0.000 1.033 114 F CB 0.835 39.862 39.000 0.045 0.000 1.126 114 F HN 0.449 nan 8.300 nan 0.000 0.462 115 F N 2.444 122.550 119.950 0.259 0.000 2.422 115 F HA 0.698 5.225 4.527 0.000 0.000 0.333 115 F C -0.186 175.715 175.800 0.169 0.000 1.095 115 F CA -1.072 57.051 58.000 0.206 0.000 1.038 115 F CB 1.475 40.606 39.000 0.217 0.000 1.156 115 F HN 0.018 nan 8.300 nan 0.000 0.483 116 V N 2.166 122.269 119.914 0.315 0.000 2.686 116 V HA 0.669 4.789 4.120 0.000 0.000 0.306 116 V C -0.355 175.820 176.094 0.134 0.000 1.065 116 V CA -1.315 61.100 62.300 0.191 0.000 0.894 116 V CB 1.716 33.640 31.823 0.168 0.000 1.004 116 V HN 0.927 nan 8.190 nan 0.000 0.424 117 A N 2.975 125.841 122.820 0.077 0.000 2.409 117 A HA 0.568 4.888 4.320 0.000 0.000 0.267 117 A C 0.608 178.217 177.584 0.042 0.000 1.127 117 A CA 0.039 52.096 52.037 0.034 0.000 0.795 117 A CB -0.018 18.983 19.000 0.002 0.000 1.061 117 A HN 0.823 nan 8.150 nan 0.000 0.502 118 T N 2.285 116.859 114.554 0.034 0.000 2.903 118 T HA 0.384 4.734 4.350 0.000 0.000 0.314 118 T C 0.983 175.701 174.700 0.030 0.000 1.078 118 T CA 0.585 62.708 62.100 0.038 0.000 1.114 118 T CB 0.501 69.381 68.868 0.021 0.000 0.987 118 T HN 1.157 nan 8.240 nan 0.000 0.548 119 A N 4.223 127.070 122.820 0.045 0.000 2.565 119 A HA 0.215 4.535 4.320 0.000 0.000 0.237 119 A C -1.002 176.551 177.584 -0.051 0.000 1.053 119 A CA -1.005 51.030 52.037 -0.003 0.000 0.755 119 A CB -0.354 18.640 19.000 -0.010 0.000 0.980 119 A HN 0.571 nan 8.150 nan 0.000 0.506 120 P HA -0.253 nan 4.420 nan 0.000 0.216 120 P C 1.489 178.748 177.300 -0.069 0.000 1.153 120 P CA 1.993 65.075 63.100 -0.030 0.000 0.858 120 P CB -0.048 31.641 31.700 -0.018 0.000 0.789 121 R N -1.242 119.121 120.500 -0.228 0.000 2.152 121 R HA -0.131 4.209 4.340 0.000 0.000 0.232 121 R C 1.184 177.165 176.300 -0.531 0.000 1.117 121 R CA 1.583 57.460 56.100 -0.372 0.000 0.981 121 R CB -1.327 28.632 30.300 -0.569 0.000 0.870 121 R HN 0.283 nan 8.270 nan 0.000 0.451 122 Y N 1.230 121.397 120.300 -0.222 0.000 2.607 122 Y HA 0.199 4.749 4.550 0.000 0.000 0.266 122 Y C 1.699 177.394 175.900 -0.343 0.000 1.178 122 Y CA -0.277 57.618 58.100 -0.341 0.000 1.226 122 Y CB 0.931 39.257 38.460 -0.223 0.000 1.144 122 Y HN 0.219 nan 8.280 nan 0.000 0.528 123 S N -0.200 115.409 115.700 -0.152 0.000 2.562 123 S HA -0.085 4.385 4.470 0.000 0.000 0.221 123 S C 0.896 175.510 174.600 0.023 0.000 0.975 123 S CA 0.208 58.391 58.200 -0.029 0.000 0.918 123 S CB -0.903 62.329 63.200 0.053 0.000 0.772 123 S HN 0.535 nan 8.310 nan 0.000 0.531 124 F N -0.635 119.325 119.950 0.017 0.000 2.746 124 F HA 0.624 5.151 4.527 0.000 0.000 0.320 124 F C 0.151 175.958 175.800 0.011 0.000 1.097 124 F CA -1.073 56.932 58.000 0.009 0.000 1.195 124 F CB -0.173 38.830 39.000 0.005 0.000 1.056 124 F HN 0.058 nan 8.300 nan 0.000 0.562 125 V N 2.402 122.142 119.914 -0.291 0.000 2.607 125 V HA 0.690 4.810 4.120 0.000 0.000 0.289 125 V C 0.001 176.033 176.094 -0.104 0.000 1.053 125 V CA 0.088 62.292 62.300 -0.160 0.000 0.996 125 V CB 1.396 33.082 31.823 -0.227 0.000 0.995 125 V HN 0.563 nan 8.190 nan 0.000 0.476 126 S N 3.391 119.065 115.700 -0.044 0.000 2.627 126 S HA 0.443 4.913 4.470 0.000 0.000 0.283 126 S C 0.730 175.335 174.600 0.008 0.000 1.127 126 S CA -0.023 58.155 58.200 -0.038 0.000 0.863 126 S CB 1.687 64.895 63.200 0.012 0.000 1.121 126 S HN 0.642 nan 8.310 nan 0.000 0.479 127 S N 1.360 117.095 115.700 0.059 0.000 2.359 127 S HA -0.129 4.341 4.470 0.000 0.000 0.224 127 S C 2.014 176.670 174.600 0.092 0.000 1.035 127 S CA 1.798 60.066 58.200 0.114 0.000 1.018 127 S CB -0.713 62.592 63.200 0.175 0.000 0.876 127 S HN 0.803 nan 8.310 nan 0.000 0.448 128 S N 0.864 116.607 115.700 0.072 0.000 2.368 128 S HA -0.031 4.439 4.470 0.000 0.000 0.224 128 S C 1.816 176.448 174.600 0.054 0.000 1.029 128 S CA 0.846 59.081 58.200 0.059 0.000 0.988 128 S CB -0.365 62.862 63.200 0.045 0.000 0.838 128 S HN 0.322 nan 8.310 nan 0.000 0.462 129 L N 1.612 122.867 121.223 0.054 0.000 2.109 129 L HA 0.256 4.596 4.340 0.000 0.000 0.207 129 L C 2.473 179.381 176.870 0.063 0.000 1.086 129 L CA 1.741 56.615 54.840 0.058 0.000 0.760 129 L CB -1.154 40.946 42.059 0.069 0.000 0.910 129 L HN 0.338 nan 8.230 nan 0.000 0.437 130 A N -0.646 122.211 122.820 0.062 0.000 1.902 130 A HA -0.222 4.098 4.320 0.000 0.000 0.217 130 A C 2.328 179.956 177.584 0.074 0.000 1.181 130 A CA 1.829 53.906 52.037 0.065 0.000 0.623 130 A CB -0.439 18.593 19.000 0.054 0.000 0.818 130 A HN 0.452 nan 8.150 nan 0.000 0.443 131 K N -0.583 119.866 120.400 0.081 0.000 2.026 131 K HA -0.198 4.122 4.320 0.000 0.000 0.208 131 K C 2.167 178.796 176.600 0.049 0.000 1.048 131 K CA 1.586 57.918 56.287 0.075 0.000 0.929 131 K CB -0.176 32.367 32.500 0.073 0.000 0.713 131 K HN 0.712 nan 8.250 nan 0.000 0.439 132 E N 0.804 121.030 120.200 0.044 0.000 2.058 132 E HA -0.194 4.156 4.350 0.000 0.000 0.194 132 E C 1.949 178.570 176.600 0.035 0.000 0.997 132 E CA 1.369 57.789 56.400 0.033 0.000 0.801 132 E CB 0.126 29.845 29.700 0.032 0.000 0.746 132 E HN 0.028 nan 8.360 nan 0.000 0.450 133 V N 1.148 121.089 119.914 0.045 0.000 2.307 133 V HA -0.248 3.872 4.120 0.000 0.000 0.245 133 V C 2.463 178.582 176.094 0.043 0.000 1.045 133 V CA 1.809 64.136 62.300 0.045 0.000 1.024 133 V CB -0.755 31.103 31.823 0.058 0.000 0.651 133 V HN 0.467 nan 8.190 nan 0.000 0.449 134 A N -0.579 122.271 122.820 0.049 0.000 1.902 134 A HA -0.206 4.114 4.320 0.000 0.000 0.217 134 A C 2.180 179.786 177.584 0.037 0.000 1.181 134 A CA 2.081 54.148 52.037 0.049 0.000 0.623 134 A CB -0.482 18.556 19.000 0.064 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.443 135 M N -0.752 118.867 119.600 0.030 0.000 2.562 135 M HA 0.106 4.586 4.480 0.000 0.000 0.257 135 M C 0.926 177.235 176.300 0.015 0.000 1.099 135 M CA 0.706 56.017 55.300 0.018 0.000 1.099 135 M CB -0.125 32.479 32.600 0.007 0.000 1.427 135 M HN 0.283 nan 8.290 nan 0.000 0.489 136 L N -0.582 120.652 121.223 0.019 0.000 2.628 136 L HA 0.253 4.593 4.340 0.000 0.000 0.229 136 L C 1.226 178.107 176.870 0.018 0.000 1.137 136 L CA 0.035 54.885 54.840 0.016 0.000 0.909 136 L CB -0.121 41.948 42.059 0.016 0.000 1.137 136 L HN 0.554 nan 8.230 nan 0.000 0.470 137 G N -0.334 108.479 108.800 0.022 0.000 2.175 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 137 G C 0.565 175.481 174.900 0.026 0.000 0.982 137 G CA -0.213 44.900 45.100 0.022 0.000 0.641 137 G HN 0.499 nan 8.290 nan 0.000 0.527 138 G N -0.456 108.362 108.800 0.030 0.000 2.539 138 G HA2 0.452 4.412 3.960 0.000 0.000 0.258 138 G HA3 0.452 4.412 3.960 0.000 0.000 0.258 138 G C -0.589 174.336 174.900 0.041 0.000 1.202 138 G CA 0.376 45.497 45.100 0.035 0.000 0.851 138 G HN 0.241 nan 8.290 nan 0.000 0.556 139 D N 0.578 121.005 120.400 0.044 0.000 2.428 139 D HA 0.217 4.857 4.640 0.000 0.000 0.221 139 D C 1.029 177.365 176.300 0.061 0.000 1.123 139 D CA -0.607 53.422 54.000 0.047 0.000 0.869 139 D CB 1.135 41.959 40.800 0.041 0.000 1.032 139 D HN 0.164 nan 8.370 nan 0.000 0.506 140 V N 1.717 121.667 119.914 0.060 0.000 3.271 140 V HA 0.122 4.242 4.120 0.000 0.000 0.327 140 V C 1.698 177.821 176.094 0.048 0.000 1.389 140 V CA 0.385 62.724 62.300 0.066 0.000 1.156 140 V CB -0.430 31.432 31.823 0.065 0.000 1.103 140 V HN 0.434 nan 8.190 nan 0.000 0.453 141 S N 0.537 116.263 115.700 0.044 0.000 2.419 141 S HA -0.180 4.290 4.470 0.000 0.000 0.233 141 S C 1.497 176.115 174.600 0.030 0.000 1.016 141 S CA 1.604 59.822 58.200 0.031 0.000 0.974 141 S CB -0.524 62.693 63.200 0.029 0.000 0.786 141 S HN 0.747 nan 8.310 nan 0.000 0.492 142 E N 0.558 120.789 120.200 0.052 0.000 2.482 142 E HA 0.157 4.507 4.350 0.000 0.000 0.196 142 E C 1.150 177.810 176.600 0.100 0.000 1.047 142 E CA 0.432 56.877 56.400 0.075 0.000 0.869 142 E CB -0.100 29.655 29.700 0.091 0.000 0.836 142 E HN 0.613 nan 8.360 nan 0.000 0.520 143 L N 0.204 121.450 121.223 0.039 0.000 2.766 143 L HA 0.280 4.620 4.340 0.000 0.000 0.242 143 L C 0.262 177.050 176.870 -0.137 0.000 1.136 143 L CA 0.022 54.849 54.840 -0.022 0.000 0.933 143 L CB 0.430 42.465 42.059 -0.040 0.000 1.241 143 L HN -0.032 nan 8.230 nan 0.000 0.522 144 L N -0.253 120.913 121.223 -0.095 0.000 2.354 144 L HA 0.554 4.894 4.340 0.000 0.000 0.264 144 L C -2.521 174.290 176.870 -0.098 0.000 1.008 144 L CA -2.031 52.748 54.840 -0.101 0.000 0.819 144 L CB 2.092 44.126 42.059 -0.042 0.000 1.339 144 L HN -0.292 nan 8.230 nan 0.000 0.420 145 P HA 0.057 nan 4.420 nan 0.000 0.272 145 P C 0.168 177.437 177.300 -0.053 0.000 1.223 145 P CA -0.233 62.819 63.100 -0.080 0.000 0.784 145 P CB 0.898 32.559 31.700 -0.066 0.000 0.923 146 E N 3.458 123.633 120.200 -0.043 0.000 2.118 146 E HA -0.166 4.184 4.350 0.000 0.000 0.195 146 E C -0.857 175.725 176.600 -0.029 0.000 0.992 146 E CA 2.203 58.586 56.400 -0.028 0.000 0.804 146 E CB -1.988 27.698 29.700 -0.023 0.000 0.741 146 E HN 0.400 nan 8.360 nan 0.000 0.458 147 P HA -0.143 nan 4.420 nan 0.000 0.218 147 P C 1.234 178.493 177.300 -0.068 0.000 1.148 147 P CA 1.057 64.129 63.100 -0.045 0.000 0.822 147 P CB 0.100 31.771 31.700 -0.049 0.000 0.784 148 V N -0.299 119.568 119.914 -0.078 0.000 2.407 148 V HA -0.156 3.964 4.120 0.000 0.000 0.245 148 V C 2.125 178.198 176.094 -0.035 0.000 1.041 148 V CA 1.626 63.862 62.300 -0.106 0.000 1.040 148 V CB -1.141 30.622 31.823 -0.101 0.000 0.671 148 V HN 0.104 nan 8.190 nan 0.000 0.455 149 N N 0.611 119.303 118.700 -0.013 0.000 2.104 149 N HA -0.220 4.520 4.740 0.000 0.000 0.190 149 N C 1.962 177.488 175.510 0.028 0.000 1.024 149 N CA 1.754 54.813 53.050 0.015 0.000 0.853 149 N CB -0.439 38.053 38.487 0.008 0.000 1.008 149 N HN 0.463 nan 8.380 nan 0.000 0.424 150 R N 1.183 121.691 120.500 0.013 0.000 2.083 150 R HA 0.003 4.343 4.340 0.000 0.000 0.237 150 R C 2.090 178.417 176.300 0.045 0.000 1.137 150 R CA 1.310 57.423 56.100 0.022 0.000 0.951 150 R CB 0.044 30.349 30.300 0.008 0.000 0.851 150 R HN 0.184 nan 8.270 nan 0.000 0.434 151 R N -0.036 120.494 120.500 0.049 0.000 2.148 151 R HA -0.003 4.337 4.340 0.000 0.000 0.223 151 R C 2.335 178.766 176.300 0.218 0.000 1.088 151 R CA 0.907 57.080 56.100 0.121 0.000 0.985 151 R CB -0.158 30.192 30.300 0.082 0.000 0.880 151 R HN 0.280 nan 8.270 nan 0.000 0.451 152 L N 0.253 121.592 121.223 0.194 0.000 2.056 152 L HA -0.131 4.209 4.340 0.000 0.000 0.207 152 L C 2.505 179.442 176.870 0.112 0.000 1.078 152 L CA 1.307 56.266 54.840 0.199 0.000 0.749 152 L CB -0.238 41.921 42.059 0.166 0.000 0.901 152 L HN 0.155 nan 8.230 nan 0.000 0.433 153 R N -0.197 120.353 120.500 0.082 0.000 2.120 153 R HA -0.157 4.183 4.340 0.000 0.000 0.234 153 R C 1.658 177.990 176.300 0.052 0.000 1.123 153 R CA 1.342 57.476 56.100 0.056 0.000 0.975 153 R CB -0.219 30.106 30.300 0.043 0.000 0.866 153 R HN 0.367 nan 8.270 nan 0.000 0.446 154 D N -0.139 120.300 120.400 0.065 0.000 2.269 154 D HA -0.077 4.563 4.640 0.000 0.000 0.208 154 D C 1.732 178.062 176.300 0.051 0.000 0.963 154 D CA 0.706 54.740 54.000 0.057 0.000 0.864 154 D CB 0.028 40.867 40.800 0.065 0.000 0.936 154 D HN 0.005 nan 8.370 nan 0.000 0.505 155 R N -0.004 120.532 120.500 0.060 0.000 2.236 155 R HA 0.103 4.443 4.340 0.000 0.000 0.208 155 R C 0.978 177.286 176.300 0.014 0.000 1.036 155 R CA 0.191 56.306 56.100 0.024 0.000 1.001 155 R CB -0.083 30.218 30.300 0.001 0.000 0.896 155 R HN 0.254 nan 8.270 nan 0.000 0.464 156 L N 2.150 123.389 121.223 0.026 0.000 3.108 156 L HA 0.132 4.472 4.340 0.000 0.000 0.251 156 L C -0.016 176.866 176.870 0.019 0.000 1.315 156 L CA -0.625 54.227 54.840 0.019 0.000 1.048 156 L CB -0.124 41.949 42.059 0.024 0.000 1.432 156 L HN 0.060 nan 8.230 nan 0.000 0.543 157 N N 0.000 118.711 118.700 0.018 0.000 1.763 157 N HA 0.000 4.740 4.740 0.000 0.000 0.220 157 N CA 0.000 53.060 53.050 0.017 0.000 0.885 157 N CB 0.000 38.499 38.487 0.019 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667