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 2std_1_A DATA FIRST_RESID 9 DATA SEQUENCE DEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.325 176.300 0.042 0.000 2.045 9 D CA 0.000 54.023 54.000 0.038 0.000 0.868 9 D CB 0.000 40.825 40.800 0.043 0.000 0.688 10 E N 0.231 120.454 120.200 0.037 0.000 2.312 10 E HA 0.502 4.852 4.350 -0.001 0.000 0.267 10 E C -0.084 176.528 176.600 0.021 0.000 0.894 10 E CA -0.930 55.489 56.400 0.031 0.000 0.773 10 E CB 2.403 32.118 29.700 0.024 0.000 1.241 10 E HN 0.401 nan 8.360 nan 0.000 0.432 11 I N -0.952 119.611 120.570 -0.012 0.000 2.948 11 I HA 0.103 4.273 4.170 -0.001 0.000 0.290 11 I C 0.629 176.733 176.117 -0.022 0.000 1.226 11 I CA -0.439 60.823 61.300 -0.064 0.000 1.413 11 I CB 0.215 38.080 38.000 -0.226 0.000 1.352 11 I HN 0.459 nan 8.210 nan 0.000 0.597 12 T N 1.793 116.348 114.554 0.002 0.000 2.816 12 T HA 0.202 4.552 4.350 -0.001 0.000 0.282 12 T C 0.536 175.274 174.700 0.064 0.000 0.993 12 T CA -0.318 61.813 62.100 0.052 0.000 0.994 12 T CB 1.047 69.961 68.868 0.075 0.000 1.025 12 T HN 0.657 nan 8.240 nan 0.000 0.529 13 F N 1.047 120.990 119.950 -0.012 0.000 2.234 13 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 13 F C 2.486 178.318 175.800 0.053 0.000 1.087 13 F CA 1.299 59.308 58.000 0.015 0.000 1.340 13 F CB -0.816 38.182 39.000 -0.002 0.000 1.031 13 F HN 0.612 nan 8.300 nan 0.000 0.500 14 S N 0.205 115.868 115.700 -0.061 0.000 2.368 14 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 14 S C 1.608 176.128 174.600 -0.134 0.000 1.029 14 S CA 1.325 59.449 58.200 -0.127 0.000 0.988 14 S CB -0.456 62.749 63.200 0.008 0.000 0.838 14 S HN 0.422 nan 8.310 nan 0.000 0.462 15 D N 0.531 120.889 120.400 -0.071 0.000 2.104 15 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 15 D C 1.655 177.658 176.300 -0.494 0.000 0.994 15 D CA 1.178 55.073 54.000 -0.175 0.000 0.830 15 D CB -0.489 40.171 40.800 -0.234 0.000 0.959 15 D HN 0.448 nan 8.370 nan 0.000 0.452 16 Y N 1.653 121.601 120.300 -0.586 0.000 2.081 16 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 16 Y C 2.339 177.876 175.900 -0.605 0.000 1.163 16 Y CA 1.418 59.099 58.100 -0.697 0.000 1.135 16 Y CB -0.609 37.561 38.460 -0.482 0.000 0.970 16 Y HN -0.075 nan 8.280 nan 0.000 0.498 17 L N -0.552 120.273 121.223 -0.664 0.000 2.013 17 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 17 L C 2.741 179.371 176.870 -0.399 0.000 1.073 17 L CA 1.547 56.055 54.840 -0.554 0.000 0.753 17 L CB -1.387 40.395 42.059 -0.460 0.000 0.890 17 L HN 0.440 nan 8.230 nan 0.000 0.432 18 G N -0.070 108.555 108.800 -0.292 0.000 2.418 18 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 18 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 18 G C 1.632 176.408 174.900 -0.207 0.000 1.158 18 G CA 0.583 45.610 45.100 -0.122 0.000 0.771 18 G HN 0.232 nan 8.290 nan 0.000 0.545 19 L N -0.401 120.500 121.223 -0.537 0.000 2.093 19 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 19 L C 2.990 179.565 176.870 -0.492 0.000 1.085 19 L CA 0.733 55.110 54.840 -0.771 0.000 0.755 19 L CB -0.267 40.821 42.059 -1.618 0.000 0.904 19 L HN 0.209 nan 8.230 nan 0.000 0.435 20 M N -0.722 118.565 119.600 -0.521 0.000 2.067 20 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 20 M C 2.329 178.586 176.300 -0.072 0.000 1.069 20 M CA 2.124 57.263 55.300 -0.269 0.000 1.117 20 M CB -0.296 32.018 32.600 -0.476 0.000 1.334 20 M HN 0.238 nan 8.290 nan 0.000 0.407 21 T N -0.497 113.995 114.554 -0.103 0.000 2.746 21 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 21 T C 1.821 176.593 174.700 0.120 0.000 1.039 21 T CA 1.483 63.586 62.100 0.006 0.000 1.142 21 T CB -0.765 68.087 68.868 -0.027 0.000 0.866 21 T HN 0.584 nan 8.240 nan 0.000 0.444 22 C N 0.931 120.295 119.300 0.106 0.000 2.413 22 C HA -0.037 4.422 4.460 -0.001 0.000 0.277 22 C C 2.781 177.959 174.990 0.314 0.000 1.228 22 C CA 1.014 60.167 59.018 0.225 0.000 1.731 22 C CB -1.243 26.651 27.740 0.257 0.000 2.042 22 C HN 0.399 nan 8.230 nan 0.000 0.468 23 V N -0.476 119.616 119.914 0.298 0.000 2.871 23 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 23 V C 1.905 178.162 176.094 0.272 0.000 1.082 23 V CA 2.028 64.524 62.300 0.326 0.000 1.105 23 V CB -0.896 31.020 31.823 0.155 0.000 0.713 23 V HN 0.749 nan 8.190 nan 0.000 0.473 24 Y N 1.046 121.410 120.300 0.107 0.000 2.133 24 Y HA -0.129 4.420 4.550 -0.001 0.000 0.287 24 Y C 2.542 178.465 175.900 0.039 0.000 1.134 24 Y CA 2.217 60.349 58.100 0.053 0.000 1.133 24 Y CB -0.089 38.379 38.460 0.014 0.000 0.987 24 Y HN 0.258 nan 8.280 nan 0.000 0.502 25 E N -0.306 120.033 120.200 0.233 0.000 2.085 25 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 25 E C 1.880 178.467 176.600 -0.022 0.000 0.994 25 E CA 1.430 57.902 56.400 0.119 0.000 0.801 25 E CB -1.043 28.760 29.700 0.172 0.000 0.743 25 E HN 0.748 nan 8.360 nan 0.000 0.453 26 W N 1.692 122.898 121.300 -0.157 0.000 2.315 26 W HA -0.262 4.398 4.660 -0.000 0.000 0.323 26 W C 2.429 178.629 176.519 -0.531 0.000 1.233 26 W CA 2.865 59.987 57.345 -0.371 0.000 1.267 26 W CB -0.621 28.535 29.460 -0.507 0.000 1.160 26 W HN 0.040 nan 8.180 nan 0.000 0.474 27 A N -0.458 121.988 122.820 -0.625 0.000 1.898 27 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 27 A C 1.723 178.927 177.584 -0.633 0.000 1.181 27 A CA 2.170 53.671 52.037 -0.893 0.000 0.620 27 A CB -1.149 17.660 19.000 -0.318 0.000 0.819 27 A HN 0.402 nan 8.150 nan 0.000 0.442 28 D N -0.552 119.536 120.400 -0.520 0.000 2.234 28 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 28 D C 2.302 178.437 176.300 -0.276 0.000 0.962 28 D CA 1.449 55.207 54.000 -0.403 0.000 0.855 28 D CB 0.046 40.525 40.800 -0.536 0.000 0.951 28 D HN 0.482 nan 8.370 nan 0.000 0.500 29 S N -0.988 114.555 115.700 -0.262 0.000 2.406 29 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 29 S C 1.917 176.368 174.600 -0.249 0.000 1.020 29 S CA 0.355 58.419 58.200 -0.227 0.000 0.965 29 S CB -0.710 62.418 63.200 -0.119 0.000 0.798 29 S HN 0.191 nan 8.310 nan 0.000 0.488 30 Y N 2.848 122.880 120.300 -0.446 0.000 2.114 30 Y HA -0.095 4.455 4.550 -0.001 0.000 0.282 30 Y C 2.295 178.016 175.900 -0.298 0.000 1.165 30 Y CA 1.082 58.949 58.100 -0.388 0.000 1.148 30 Y CB -0.805 37.179 38.460 -0.792 0.000 0.972 30 Y HN 0.322 nan 8.280 nan 0.000 0.504 31 D N -1.343 118.997 120.400 -0.101 0.000 2.162 31 D HA -0.079 4.561 4.640 -0.001 0.000 0.203 31 D C 2.118 178.344 176.300 -0.124 0.000 0.967 31 D CA 1.475 55.442 54.000 -0.055 0.000 0.840 31 D CB -0.392 40.390 40.800 -0.031 0.000 0.972 31 D HN 0.367 nan 8.370 nan 0.000 0.482 32 S N 0.214 115.795 115.700 -0.198 0.000 2.603 32 S HA 0.006 4.476 4.470 -0.001 0.000 0.220 32 S C 0.713 175.091 174.600 -0.369 0.000 0.967 32 S CA -0.141 57.926 58.200 -0.221 0.000 0.920 32 S CB -0.220 62.865 63.200 -0.191 0.000 0.773 32 S HN 0.125 nan 8.310 nan 0.000 0.529 33 K N 1.245 121.308 120.400 -0.563 0.000 3.156 33 K HA -0.168 4.152 4.320 -0.001 0.000 0.266 33 K C -0.948 174.844 176.600 -1.346 0.000 0.966 33 K CA 0.841 56.476 56.287 -1.086 0.000 0.719 33 K CB -1.505 30.715 32.500 -0.468 0.000 1.333 33 K HN 0.474 nan 8.250 nan 0.000 0.468 34 D N -0.250 119.503 120.400 -1.078 0.000 2.473 34 D HA 0.155 4.795 4.640 -0.001 0.000 0.226 34 D C 0.320 176.340 176.300 -0.467 0.000 1.089 34 D CA -0.573 53.038 54.000 -0.648 0.000 0.883 34 D CB 0.195 40.803 40.800 -0.320 0.000 1.029 34 D HN 0.253 nan 8.370 nan 0.000 0.517 35 W N 1.816 123.100 121.300 -0.027 0.000 2.770 35 W HA 0.028 4.688 4.660 -0.001 0.000 0.256 35 W C 1.442 177.962 176.519 0.001 0.000 1.291 35 W CA -0.518 56.810 57.345 -0.028 0.000 1.396 35 W CB 0.620 30.051 29.460 -0.048 0.000 1.114 35 W HN 0.257 nan 8.180 nan 0.000 0.637 36 D N 0.095 120.582 120.400 0.145 0.000 2.162 36 D HA -0.059 4.581 4.640 -0.001 0.000 0.203 36 D C 2.039 178.392 176.300 0.090 0.000 0.967 36 D CA 0.908 54.972 54.000 0.107 0.000 0.840 36 D CB -0.254 40.583 40.800 0.062 0.000 0.972 36 D HN 0.115 nan 8.370 nan 0.000 0.482 37 R N 0.084 120.615 120.500 0.052 0.000 2.080 37 R HA -0.122 4.218 4.340 -0.001 0.000 0.236 37 R C 2.204 178.565 176.300 0.102 0.000 1.137 37 R CA 0.744 56.874 56.100 0.050 0.000 0.943 37 R CB -0.451 29.846 30.300 -0.005 0.000 0.846 37 R HN 0.107 nan 8.270 nan 0.000 0.431 38 L N 1.257 122.565 121.223 0.142 0.000 2.042 38 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 38 L C 2.099 179.112 176.870 0.238 0.000 1.076 38 L CA 1.787 56.762 54.840 0.225 0.000 0.749 38 L CB -0.367 41.908 42.059 0.360 0.000 0.893 38 L HN 0.036 nan 8.230 nan 0.000 0.432 39 R N -0.589 120.036 120.500 0.209 0.000 2.120 39 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 39 R C 2.096 178.487 176.300 0.153 0.000 1.123 39 R CA 1.461 57.669 56.100 0.181 0.000 0.975 39 R CB -0.125 30.262 30.300 0.145 0.000 0.866 39 R HN 0.426 nan 8.270 nan 0.000 0.446 40 K N -0.017 120.464 120.400 0.135 0.000 2.366 40 K HA -0.031 4.289 4.320 -0.001 0.000 0.198 40 K C 1.539 178.218 176.600 0.132 0.000 1.044 40 K CA 1.001 57.356 56.287 0.113 0.000 0.973 40 K CB 0.510 33.064 32.500 0.089 0.000 0.767 40 K HN 0.165 nan 8.250 nan 0.000 0.475 41 V N -1.174 118.844 119.914 0.174 0.000 3.528 41 V HA 0.262 4.382 4.120 -0.001 0.000 0.294 41 V C 0.476 176.734 176.094 0.273 0.000 1.404 41 V CA -0.623 61.803 62.300 0.210 0.000 1.065 41 V CB -0.679 31.278 31.823 0.223 0.000 0.904 41 V HN 0.112 nan 8.190 nan 0.000 0.435 42 I N -0.686 120.043 120.570 0.265 0.000 2.577 42 I HA 0.938 5.107 4.170 -0.001 0.000 0.305 42 I C 0.524 176.742 176.117 0.168 0.000 0.986 42 I CA -0.679 60.794 61.300 0.289 0.000 1.189 42 I CB 1.518 39.724 38.000 0.343 0.000 1.355 42 I HN 0.051 nan 8.210 nan 0.000 0.476 43 A N 4.620 127.502 122.820 0.104 0.000 2.296 43 A HA 0.517 4.837 4.320 -0.001 0.000 0.264 43 A C -1.702 175.891 177.584 0.014 0.000 1.097 43 A CA -1.298 50.759 52.037 0.034 0.000 0.811 43 A CB -0.433 18.555 19.000 -0.020 0.000 1.072 43 A HN 0.731 nan 8.150 nan 0.000 0.495 44 P HA -0.036 nan 4.420 nan 0.000 0.215 44 P C 0.453 177.740 177.300 -0.023 0.000 1.153 44 P CA 1.989 65.087 63.100 -0.004 0.000 0.853 44 P CB -0.007 31.684 31.700 -0.014 0.000 0.788 45 T N -2.885 111.634 114.554 -0.059 0.000 2.893 45 T HA 0.609 4.959 4.350 -0.001 0.000 0.291 45 T C -0.818 173.785 174.700 -0.161 0.000 1.028 45 T CA -0.903 61.142 62.100 -0.091 0.000 0.995 45 T CB 1.400 70.218 68.868 -0.084 0.000 1.051 45 T HN -0.291 nan 8.240 nan 0.000 0.470 46 L N 1.486 122.580 121.223 -0.215 0.000 2.365 46 L HA 0.567 4.907 4.340 -0.001 0.000 0.273 46 L C 0.266 176.958 176.870 -0.297 0.000 1.000 46 L CA -0.881 53.758 54.840 -0.335 0.000 0.819 46 L CB 2.012 43.754 42.059 -0.528 0.000 1.284 46 L HN 0.839 nan 8.230 nan 0.000 0.418 47 R N 3.105 123.398 120.500 -0.346 0.000 2.242 47 R HA 0.387 4.727 4.340 -0.001 0.000 0.334 47 R C -0.896 175.302 176.300 -0.171 0.000 1.071 47 R CA -0.413 55.489 56.100 -0.330 0.000 0.922 47 R CB 0.402 30.273 30.300 -0.714 0.000 1.023 47 R HN 0.390 nan 8.270 nan 0.000 0.458 48 I N 4.510 125.026 120.570 -0.090 0.000 2.371 48 I HA 0.157 4.326 4.170 -0.001 0.000 0.282 48 I C -0.402 175.724 176.117 0.015 0.000 1.031 48 I CA -0.635 60.599 61.300 -0.109 0.000 1.180 48 I CB 1.088 38.918 38.000 -0.283 0.000 1.336 48 I HN 0.577 nan 8.210 nan 0.000 0.467 49 D N 6.494 126.951 120.400 0.094 0.000 2.473 49 D HA 0.179 4.819 4.640 -0.001 0.000 0.226 49 D C -0.313 176.167 176.300 0.299 0.000 1.089 49 D CA -0.243 53.871 54.000 0.190 0.000 0.883 49 D CB 0.567 41.563 40.800 0.326 0.000 1.029 49 D HN 0.230 nan 8.370 nan 0.000 0.517 50 Y N 2.152 122.495 120.300 0.072 0.000 2.681 50 Y HA 0.251 4.801 4.550 -0.001 0.000 0.267 50 Y C 1.936 177.549 175.900 -0.479 0.000 1.166 50 Y CA -0.533 57.371 58.100 -0.326 0.000 1.209 50 Y CB 0.052 38.235 38.460 -0.461 0.000 1.161 50 Y HN 0.280 nan 8.280 nan 0.000 0.534 51 R N -0.080 120.397 120.500 -0.038 0.000 2.105 51 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 51 R C 2.298 178.575 176.300 -0.039 0.000 1.135 51 R CA 1.707 57.769 56.100 -0.063 0.000 0.967 51 R CB -0.292 30.008 30.300 0.000 0.000 0.861 51 R HN 0.365 nan 8.270 nan 0.000 0.442 52 S N 0.481 116.222 115.700 0.069 0.000 2.442 52 S HA -0.144 4.326 4.470 -0.001 0.000 0.236 52 S C 1.428 176.175 174.600 0.245 0.000 1.007 52 S CA 1.267 59.584 58.200 0.195 0.000 0.965 52 S CB -0.230 63.168 63.200 0.331 0.000 0.773 52 S HN 0.544 nan 8.310 nan 0.000 0.504 53 F N -2.388 117.586 119.950 0.040 0.000 2.975 53 F HA 0.564 5.091 4.527 -0.001 0.000 0.366 53 F C 0.921 176.644 175.800 -0.128 0.000 1.071 53 F CA -0.772 57.217 58.000 -0.018 0.000 1.102 53 F CB 0.439 39.434 39.000 -0.009 0.000 1.176 53 F HN 0.103 nan 8.300 nan 0.000 0.545 54 L N 0.357 121.245 121.223 -0.560 0.000 3.174 54 L HA 0.246 4.585 4.340 -0.001 0.000 0.283 54 L C -0.131 176.600 176.870 -0.232 0.000 1.187 54 L CA 0.285 54.882 54.840 -0.405 0.000 1.018 54 L CB 0.522 42.244 42.059 -0.560 0.000 1.433 54 L HN 0.120 nan 8.230 nan 0.000 0.593 55 D N 2.080 122.352 120.400 -0.214 0.000 2.716 55 D HA -0.216 4.423 4.640 -0.001 0.000 0.239 55 D C -0.108 176.073 176.300 -0.197 0.000 1.125 55 D CA 0.996 54.909 54.000 -0.146 0.000 0.681 55 D CB -0.415 40.331 40.800 -0.090 0.000 1.070 55 D HN 0.224 nan 8.370 nan 0.000 0.432 56 K N 0.220 120.466 120.400 -0.257 0.000 2.550 56 K HA 0.662 4.982 4.320 -0.001 0.000 0.252 56 K C -2.065 174.293 176.600 -0.403 0.000 0.943 56 K CA -0.981 55.046 56.287 -0.434 0.000 0.806 56 K CB 1.224 33.348 32.500 -0.627 0.000 1.289 56 K HN 0.067 nan 8.250 nan 0.000 0.435 57 L N 4.153 125.119 121.223 -0.429 0.000 2.381 57 L HA 0.667 5.006 4.340 -0.001 0.000 0.274 57 L C -1.796 174.936 176.870 -0.229 0.000 0.988 57 L CA -0.148 54.569 54.840 -0.205 0.000 0.824 57 L CB 1.021 43.022 42.059 -0.096 0.000 1.263 57 L HN 0.633 nan 8.230 nan 0.000 0.410 58 W N 4.943 126.178 121.300 -0.108 0.000 2.376 58 W HA 0.331 4.991 4.660 -0.001 0.000 0.312 58 W C 0.388 176.825 176.519 -0.136 0.000 1.060 58 W CA -0.482 56.804 57.345 -0.099 0.000 1.221 58 W CB 1.693 31.102 29.460 -0.085 0.000 1.281 58 W HN 0.707 nan 8.180 nan 0.000 0.456 59 E N 2.550 122.796 120.200 0.076 0.000 2.216 59 E HA 0.025 4.375 4.350 -0.001 0.000 0.192 59 E C 1.071 177.617 176.600 -0.091 0.000 0.988 59 E CA 0.769 57.137 56.400 -0.053 0.000 0.834 59 E CB 0.266 29.924 29.700 -0.070 0.000 0.772 59 E HN 0.349 nan 8.360 nan 0.000 0.479 60 A N 0.694 123.495 122.820 -0.031 0.000 3.464 60 A HA 0.232 4.551 4.320 -0.001 0.000 0.243 60 A C -0.441 177.122 177.584 -0.035 0.000 1.100 60 A CA -0.544 51.452 52.037 -0.067 0.000 0.957 60 A CB -0.270 18.689 19.000 -0.067 0.000 1.340 60 A HN 0.157 nan 8.150 nan 0.000 0.645 61 M N 1.833 121.404 119.600 -0.048 0.000 2.252 61 M HA 0.266 4.745 4.480 -0.001 0.000 0.348 61 M C -2.521 173.738 176.300 -0.068 0.000 1.334 61 M CA -0.876 54.375 55.300 -0.082 0.000 1.071 61 M CB 0.612 33.065 32.600 -0.245 0.000 1.763 61 M HN 0.176 nan 8.290 nan 0.000 0.452 62 P HA 0.159 nan 4.420 nan 0.000 0.274 62 P C -0.387 176.929 177.300 0.026 0.000 1.237 62 P CA -0.123 62.972 63.100 -0.009 0.000 0.793 62 P CB 0.571 32.273 31.700 0.002 0.000 0.977 63 A N 1.582 124.429 122.820 0.044 0.000 1.892 63 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 63 A C 2.055 179.715 177.584 0.128 0.000 1.188 63 A CA 2.001 54.104 52.037 0.109 0.000 0.631 63 A CB -1.356 17.699 19.000 0.093 0.000 0.822 63 A HN 0.521 nan 8.150 nan 0.000 0.447 64 E N -0.530 119.708 120.200 0.064 0.000 2.274 64 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 64 E C 1.897 178.491 176.600 -0.010 0.000 0.996 64 E CA 1.094 57.512 56.400 0.030 0.000 0.840 64 E CB -0.173 29.539 29.700 0.020 0.000 0.772 64 E HN 0.760 nan 8.360 nan 0.000 0.491 65 E N -1.165 119.034 120.200 -0.002 0.000 2.107 65 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 65 E C 1.705 178.247 176.600 -0.097 0.000 0.982 65 E CA 0.602 56.977 56.400 -0.042 0.000 0.809 65 E CB -0.170 29.510 29.700 -0.035 0.000 0.756 65 E HN 0.288 nan 8.360 nan 0.000 0.459 66 F N 1.013 120.852 119.950 -0.185 0.000 2.075 66 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 66 F C 1.999 177.669 175.800 -0.216 0.000 1.113 66 F CA 1.331 59.204 58.000 -0.212 0.000 1.218 66 F CB -0.556 38.383 39.000 -0.102 0.000 0.984 66 F HN -0.134 nan 8.300 nan 0.000 0.472 67 V N 0.633 120.371 119.914 -0.293 0.000 2.392 67 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 67 V C 2.777 178.555 176.094 -0.527 0.000 1.059 67 V CA 1.876 63.923 62.300 -0.421 0.000 1.051 67 V CB -1.798 29.944 31.823 -0.135 0.000 0.658 67 V HN 0.568 nan 8.190 nan 0.000 0.455 68 G N -0.722 107.874 108.800 -0.340 0.000 2.418 68 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 68 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 68 G C 1.640 176.324 174.900 -0.361 0.000 1.158 68 G CA 1.206 46.134 45.100 -0.287 0.000 0.771 68 G HN 0.481 nan 8.290 nan 0.000 0.545 69 M N 0.174 119.476 119.600 -0.497 0.000 2.099 69 M HA -0.015 4.465 4.480 -0.001 0.000 0.262 69 M C 2.463 178.241 176.300 -0.869 0.000 1.067 69 M CA 1.354 56.151 55.300 -0.838 0.000 1.124 69 M CB -0.074 31.930 32.600 -0.994 0.000 1.353 69 M HN 0.065 nan 8.290 nan 0.000 0.410 70 V N 0.498 119.869 119.914 -0.904 0.000 2.358 70 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 70 V C 2.325 177.839 176.094 -0.967 0.000 1.047 70 V CA 2.028 63.762 62.300 -0.943 0.000 1.035 70 V CB -0.647 30.479 31.823 -1.161 0.000 0.658 70 V HN 0.753 nan 8.190 nan 0.000 0.452 71 S N 0.223 115.187 115.700 -1.227 0.000 2.603 71 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 71 S C 1.023 175.325 174.600 -0.496 0.000 0.967 71 S CA 0.249 57.679 58.200 -1.282 0.000 0.920 71 S CB -0.552 61.425 63.200 -2.039 0.000 0.773 71 S HN 0.654 nan 8.310 nan 0.000 0.529 72 S N 1.336 116.839 115.700 -0.328 0.000 2.579 72 S HA 0.292 4.762 4.470 -0.001 0.000 0.275 72 S C 1.040 175.648 174.600 0.014 0.000 1.345 72 S CA -0.742 57.422 58.200 -0.061 0.000 1.031 72 S CB 0.632 63.948 63.200 0.192 0.000 0.892 72 S HN 0.114 nan 8.310 nan 0.000 0.529 73 K N 1.339 121.771 120.400 0.054 0.000 2.281 73 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 73 K C 1.837 178.506 176.600 0.116 0.000 1.046 73 K CA 1.464 57.796 56.287 0.075 0.000 0.938 73 K CB -0.452 32.081 32.500 0.054 0.000 0.737 73 K HN 0.723 nan 8.250 nan 0.000 0.458 74 Q N -0.529 119.369 119.800 0.162 0.000 2.432 74 Q HA 0.024 4.364 4.340 -0.001 0.000 0.205 74 Q C 1.354 177.548 176.000 0.323 0.000 0.945 74 Q CA 0.268 56.208 55.803 0.229 0.000 0.924 74 Q CB 0.393 29.282 28.738 0.252 0.000 1.016 74 Q HN -0.004 nan 8.270 nan 0.000 0.503 75 V N -1.701 118.347 119.914 0.222 0.000 5.812 75 V HA 0.082 4.202 4.120 -0.001 0.000 0.138 75 V C 0.693 176.949 176.094 0.271 0.000 1.053 75 V CA -0.429 61.965 62.300 0.157 0.000 1.322 75 V CB -0.344 31.340 31.823 -0.232 0.000 2.412 75 V HN -0.022 nan 8.190 nan 0.000 0.316 76 L N 1.331 122.589 121.223 0.058 0.000 2.446 76 L HA 0.294 4.634 4.340 -0.001 0.000 0.219 76 L C 2.150 179.167 176.870 0.246 0.000 1.116 76 L CA 1.701 56.645 54.840 0.172 0.000 0.844 76 L CB -1.001 41.132 42.059 0.124 0.000 0.970 76 L HN 0.619 nan 8.230 nan 0.000 0.457 77 G N -1.581 107.300 108.800 0.135 0.000 2.776 77 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.209 77 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.209 77 G C 0.448 175.436 174.900 0.147 0.000 1.145 77 G CA -0.066 45.142 45.100 0.179 0.000 0.791 77 G HN 0.292 nan 8.290 nan 0.000 0.530 78 D N 0.745 121.227 120.400 0.136 0.000 2.343 78 D HA 0.145 4.784 4.640 -0.001 0.000 0.255 78 D C -1.148 175.214 176.300 0.104 0.000 1.187 78 D CA -2.267 51.796 54.000 0.106 0.000 0.875 78 D CB 2.050 42.907 40.800 0.095 0.000 1.136 78 D HN 0.084 nan 8.370 nan 0.000 0.469 79 P HA -0.028 nan 4.420 nan 0.000 0.240 79 P C 0.914 178.266 177.300 0.087 0.000 1.190 79 P CA 0.563 63.709 63.100 0.076 0.000 0.781 79 P CB 0.076 31.810 31.700 0.056 0.000 0.931 80 T N -3.197 111.412 114.554 0.092 0.000 3.113 80 T HA 0.110 4.459 4.350 -0.001 0.000 0.256 80 T C 0.646 175.431 174.700 0.141 0.000 1.131 80 T CA -0.160 62.026 62.100 0.142 0.000 1.074 80 T CB -0.519 68.408 68.868 0.098 0.000 0.944 80 T HN -0.094 nan 8.240 nan 0.000 0.516 81 L N 2.520 123.795 121.223 0.086 0.000 2.275 81 L HA 0.599 4.938 4.340 -0.001 0.000 0.288 81 L C -0.673 176.247 176.870 0.083 0.000 1.046 81 L CA -0.687 54.178 54.840 0.043 0.000 0.805 81 L CB 0.793 42.877 42.059 0.042 0.000 1.193 81 L HN -0.041 nan 8.230 nan 0.000 0.426 82 R N 2.936 123.474 120.500 0.064 0.000 2.599 82 R HA 0.707 5.046 4.340 -0.001 0.000 0.295 82 R C -0.677 175.617 176.300 -0.010 0.000 0.963 82 R CA -0.481 55.663 56.100 0.073 0.000 0.883 82 R CB 1.806 32.207 30.300 0.169 0.000 1.171 82 R HN 0.815 nan 8.270 nan 0.000 0.450 83 T N -1.311 113.231 114.554 -0.020 0.000 2.906 83 T HA 0.475 4.825 4.350 -0.001 0.000 0.295 83 T C -0.615 174.050 174.700 -0.058 0.000 1.061 83 T CA -0.862 61.164 62.100 -0.123 0.000 1.000 83 T CB 2.504 71.306 68.868 -0.110 0.000 1.103 83 T HN 0.385 nan 8.240 nan 0.000 0.486 84 Q N 0.931 120.653 119.800 -0.131 0.000 2.303 84 Q HA 0.280 4.620 4.340 -0.001 0.000 0.267 84 Q C -1.416 174.530 176.000 -0.089 0.000 1.011 84 Q CA -0.635 55.147 55.803 -0.035 0.000 0.740 84 Q CB 0.835 29.554 28.738 -0.032 0.000 1.250 84 Q HN 0.846 nan 8.270 nan 0.000 0.458 85 H N 3.246 122.301 119.070 -0.024 0.000 2.982 85 H HA 0.165 4.720 4.556 -0.001 0.000 0.261 85 H C -1.138 174.244 175.328 0.089 0.000 1.603 85 H CA 0.004 56.052 56.048 0.000 0.000 1.398 85 H CB -0.296 29.370 29.762 -0.160 0.000 1.693 85 H HN 0.359 nan 8.280 nan 0.000 0.535 86 F N 2.720 122.671 119.950 0.002 0.000 2.424 86 F HA 0.289 4.816 4.527 -0.001 0.000 0.356 86 F C -0.119 175.710 175.800 0.049 0.000 1.110 86 F CA -1.124 56.886 58.000 0.016 0.000 1.161 86 F CB 0.184 39.187 39.000 0.004 0.000 1.115 86 F HN 0.300 nan 8.300 nan 0.000 0.507 87 I N 6.395 126.808 120.570 -0.262 0.000 2.352 87 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 87 I C 0.981 176.949 176.117 -0.247 0.000 1.036 87 I CA 0.041 61.246 61.300 -0.159 0.000 1.336 87 I CB 0.656 38.590 38.000 -0.110 0.000 1.407 87 I HN 0.741 nan 8.210 nan 0.000 0.497 88 G N 4.245 112.992 108.800 -0.087 0.000 2.975 88 G HA2 0.445 4.404 3.960 -0.001 0.000 0.159 88 G HA3 0.445 4.404 3.960 -0.001 0.000 0.159 88 G C 0.341 175.222 174.900 -0.031 0.000 1.525 88 G CA -0.302 44.765 45.100 -0.055 0.000 1.075 88 G HN 0.696 nan 8.290 nan 0.000 0.574 89 G N -1.433 107.359 108.800 -0.014 0.000 2.527 89 G HA2 0.461 4.420 3.960 -0.001 0.000 0.248 89 G HA3 0.461 4.420 3.960 -0.001 0.000 0.248 89 G C -0.647 174.222 174.900 -0.052 0.000 1.231 89 G CA 0.232 45.320 45.100 -0.020 0.000 0.838 89 G HN 0.523 nan 8.290 nan 0.000 0.570 90 T N 0.572 115.074 114.554 -0.086 0.000 2.912 90 T HA 0.645 4.994 4.350 -0.001 0.000 0.299 90 T C -0.211 174.279 174.700 -0.350 0.000 1.052 90 T CA -0.645 61.297 62.100 -0.264 0.000 0.996 90 T CB 1.772 70.524 68.868 -0.194 0.000 1.070 90 T HN 0.867 nan 8.240 nan 0.000 0.465 91 R N 0.811 120.996 120.500 -0.525 0.000 2.808 91 R HA 0.762 5.102 4.340 -0.001 0.000 0.272 91 R C -1.880 174.130 176.300 -0.484 0.000 0.995 91 R CA -1.159 54.722 56.100 -0.366 0.000 0.917 91 R CB 1.801 32.011 30.300 -0.150 0.000 1.217 91 R HN 0.520 nan 8.270 nan 0.000 0.471 92 W N 0.510 121.821 121.300 0.017 0.000 2.761 92 W HA 0.444 5.103 4.660 -0.001 0.000 0.340 92 W C -0.640 175.889 176.519 0.016 0.000 1.072 92 W CA -0.615 56.726 57.345 -0.008 0.000 1.215 92 W CB 2.368 31.810 29.460 -0.031 0.000 1.420 92 W HN 0.467 nan 8.180 nan 0.000 0.519 93 E N 1.780 122.142 120.200 0.270 0.000 2.241 93 E HA 0.181 4.531 4.350 -0.001 0.000 0.263 93 E C -0.947 175.740 176.600 0.145 0.000 0.882 93 E CA -1.253 55.255 56.400 0.180 0.000 0.769 93 E CB 2.229 32.035 29.700 0.176 0.000 1.185 93 E HN 0.232 nan 8.360 nan 0.000 0.415 94 K N 2.909 123.369 120.400 0.101 0.000 2.363 94 K HA 0.090 4.409 4.320 -0.001 0.000 0.289 94 K C 0.417 177.086 176.600 0.116 0.000 1.063 94 K CA -0.060 56.279 56.287 0.086 0.000 0.967 94 K CB 0.628 33.169 32.500 0.068 0.000 0.987 94 K HN 0.340 nan 8.250 nan 0.000 0.473 95 V N 2.629 122.630 119.914 0.146 0.000 2.725 95 V HA -0.079 4.041 4.120 -0.001 0.000 0.247 95 V C 0.612 176.782 176.094 0.126 0.000 1.058 95 V CA 1.411 63.797 62.300 0.143 0.000 1.080 95 V CB -0.010 31.917 31.823 0.173 0.000 0.713 95 V HN 0.986 nan 8.190 nan 0.000 0.465 96 S N -2.130 113.659 115.700 0.149 0.000 2.714 96 S HA 0.263 4.733 4.470 -0.001 0.000 0.280 96 S C 0.097 174.794 174.600 0.161 0.000 1.200 96 S CA -0.559 57.717 58.200 0.126 0.000 0.900 96 S CB 1.070 64.330 63.200 0.100 0.000 1.235 96 S HN -0.009 nan 8.310 nan 0.000 0.512 97 E N 1.355 121.629 120.200 0.123 0.000 2.478 97 E HA 0.032 4.382 4.350 -0.001 0.000 0.198 97 E C 0.177 176.857 176.600 0.133 0.000 1.046 97 E CA 1.248 57.724 56.400 0.127 0.000 0.870 97 E CB -0.325 29.416 29.700 0.068 0.000 0.818 97 E HN 0.748 nan 8.360 nan 0.000 0.527 98 D N -0.845 119.633 120.400 0.131 0.000 2.594 98 D HA 0.126 4.765 4.640 -0.001 0.000 0.256 98 D C -0.083 176.330 176.300 0.190 0.000 1.393 98 D CA -0.177 53.840 54.000 0.028 0.000 0.797 98 D CB 0.046 40.795 40.800 -0.084 0.000 1.110 98 D HN -0.092 nan 8.370 nan 0.000 0.495 99 E N -0.362 120.083 120.200 0.408 0.000 2.356 99 E HA 0.641 4.990 4.350 -0.001 0.000 0.275 99 E C -1.519 175.326 176.600 0.410 0.000 0.904 99 E CA -1.044 55.620 56.400 0.441 0.000 0.757 99 E CB 3.172 33.013 29.700 0.234 0.000 1.232 99 E HN -0.133 nan 8.360 nan 0.000 0.442 100 V N 2.924 123.070 119.914 0.387 0.000 3.012 100 V HA 0.460 4.579 4.120 -0.001 0.000 0.307 100 V C -0.957 175.342 176.094 0.340 0.000 1.166 100 V CA -0.636 61.795 62.300 0.218 0.000 0.974 100 V CB 2.167 33.880 31.823 -0.182 0.000 1.040 100 V HN 0.571 nan 8.190 nan 0.000 0.428 101 I N 2.389 123.105 120.570 0.243 0.000 2.441 101 I HA 0.743 4.912 4.170 -0.001 0.000 0.295 101 I C 0.509 176.675 176.117 0.083 0.000 0.994 101 I CA -0.313 61.032 61.300 0.076 0.000 1.144 101 I CB 2.065 39.988 38.000 -0.128 0.000 1.314 101 I HN 0.744 nan 8.210 nan 0.000 0.445 102 G N 4.918 113.681 108.800 -0.061 0.000 2.513 102 G HA2 0.600 4.559 3.960 -0.001 0.000 0.317 102 G HA3 0.600 4.559 3.960 -0.001 0.000 0.317 102 G C -1.664 172.591 174.900 -1.076 0.000 1.277 102 G CA -0.287 44.430 45.100 -0.638 0.000 0.955 102 G HN 0.353 nan 8.290 nan 0.000 0.484 103 Y N 0.636 120.378 120.300 -0.930 0.000 2.330 103 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 103 Y C 0.235 175.581 175.900 -0.925 0.000 1.036 103 Y CA -0.318 57.336 58.100 -0.743 0.000 1.125 103 Y CB 1.926 40.130 38.460 -0.425 0.000 1.194 103 Y HN 0.562 nan 8.280 nan 0.000 0.469 104 H N 0.960 119.878 119.070 -0.254 0.000 2.840 104 H HA 0.282 4.838 4.556 -0.000 0.000 0.340 104 H C -0.966 174.278 175.328 -0.140 0.000 1.004 104 H CA -1.097 54.795 56.048 -0.261 0.000 1.288 104 H CB 1.198 30.729 29.762 -0.385 0.000 1.607 104 H HN 0.585 nan 8.280 nan 0.000 0.522 105 Q N 2.818 122.624 119.800 0.010 0.000 2.361 105 Q HA 0.272 4.612 4.340 -0.001 0.000 0.276 105 Q C -0.563 175.474 176.000 0.062 0.000 1.022 105 Q CA 0.178 56.000 55.803 0.032 0.000 0.898 105 Q CB 1.252 30.007 28.738 0.028 0.000 1.246 105 Q HN 0.437 nan 8.270 nan 0.000 0.410 106 L N 1.885 123.156 121.223 0.079 0.000 2.431 106 L HA 0.545 4.884 4.340 -0.001 0.000 0.266 106 L C -0.560 176.359 176.870 0.082 0.000 0.978 106 L CA -0.616 54.285 54.840 0.101 0.000 0.822 106 L CB 2.300 44.438 42.059 0.132 0.000 1.310 106 L HN 0.557 nan 8.230 nan 0.000 0.409 107 R N 2.337 122.903 120.500 0.111 0.000 2.451 107 R HA 0.526 4.866 4.340 -0.001 0.000 0.307 107 R C -1.628 174.672 176.300 -0.001 0.000 0.965 107 R CA -0.347 55.776 56.100 0.039 0.000 0.865 107 R CB 2.274 32.649 30.300 0.125 0.000 1.174 107 R HN 0.362 nan 8.270 nan 0.000 0.455 108 V N 6.607 126.444 119.914 -0.130 0.000 2.340 108 V HA 0.451 4.570 4.120 -0.001 0.000 0.277 108 V C -2.438 173.570 176.094 -0.142 0.000 1.017 108 V CA -2.294 59.874 62.300 -0.219 0.000 0.820 108 V CB 1.794 33.344 31.823 -0.455 0.000 1.028 108 V HN 0.619 nan 8.190 nan 0.000 0.436 109 P HA 0.195 nan 4.420 nan 0.000 0.267 109 P C -0.993 176.198 177.300 -0.181 0.000 1.209 109 P CA 0.432 63.474 63.100 -0.096 0.000 0.763 109 P CB 0.258 31.959 31.700 0.001 0.000 0.816 110 H N 1.457 120.418 119.070 -0.181 0.000 2.469 110 H HA 0.578 5.134 4.556 -0.001 0.000 0.342 110 H C -0.004 175.209 175.328 -0.193 0.000 1.115 110 H CA -0.314 55.654 56.048 -0.133 0.000 1.204 110 H CB 1.638 31.341 29.762 -0.098 0.000 1.492 110 H HN 0.335 nan 8.280 nan 0.000 0.499 111 Q N 2.086 121.823 119.800 -0.105 0.000 2.350 111 Q HA 0.354 4.693 4.340 -0.001 0.000 0.255 111 Q C -1.187 174.569 176.000 -0.408 0.000 0.951 111 Q CA -0.590 55.059 55.803 -0.257 0.000 0.751 111 Q CB 0.973 29.580 28.738 -0.219 0.000 1.296 111 Q HN 0.579 nan 8.270 nan 0.000 0.453 112 R N 2.469 122.704 120.500 -0.442 0.000 2.368 112 R HA 0.462 4.802 4.340 -0.001 0.000 0.302 112 R C -1.063 174.888 176.300 -0.581 0.000 1.002 112 R CA -0.410 55.452 56.100 -0.397 0.000 0.929 112 R CB 1.017 31.149 30.300 -0.280 0.000 1.073 112 R HN 0.519 nan 8.270 nan 0.000 0.464 113 Y N 0.860 121.128 120.300 -0.053 0.000 2.457 113 Y HA 0.236 4.785 4.550 -0.001 0.000 0.333 113 Y C 1.455 177.328 175.900 -0.045 0.000 1.119 113 Y CA -0.376 57.699 58.100 -0.042 0.000 1.143 113 Y CB 1.243 39.685 38.460 -0.029 0.000 1.230 113 Y HN 0.653 nan 8.280 nan 0.000 0.469 114 K N 0.912 121.376 120.400 0.106 0.000 2.002 114 K HA -0.058 4.262 4.320 -0.001 0.000 0.209 114 K C -0.069 176.561 176.600 0.050 0.000 1.048 114 K CA 2.208 58.521 56.287 0.043 0.000 0.930 114 K CB -0.741 31.775 32.500 0.028 0.000 0.714 114 K HN 0.812 nan 8.250 nan 0.000 0.438 115 D N -2.103 118.337 120.400 0.066 0.000 2.340 115 D HA 0.322 4.961 4.640 -0.001 0.000 0.243 115 D C 0.912 177.239 176.300 0.045 0.000 0.988 115 D CA 0.028 54.051 54.000 0.038 0.000 0.959 115 D CB 1.788 42.597 40.800 0.015 0.000 1.226 115 D HN 0.125 nan 8.370 nan 0.000 0.509 116 T N -1.556 113.011 114.554 0.021 0.000 2.996 116 T HA -0.173 4.177 4.350 -0.001 0.000 0.271 116 T C 1.717 176.386 174.700 -0.051 0.000 1.126 116 T CA 1.161 63.262 62.100 0.002 0.000 1.103 116 T CB -0.257 68.611 68.868 0.000 0.000 0.870 116 T HN 0.452 nan 8.240 nan 0.000 0.528 117 T N 0.836 115.358 114.554 -0.052 0.000 3.072 117 T HA 0.109 4.459 4.350 -0.001 0.000 0.266 117 T C 1.560 176.157 174.700 -0.171 0.000 1.127 117 T CA 1.437 63.487 62.100 -0.084 0.000 1.107 117 T CB -0.963 67.875 68.868 -0.050 0.000 0.910 117 T HN 0.659 nan 8.240 nan 0.000 0.513 118 M N -1.729 117.716 119.600 -0.258 0.000 2.360 118 M HA -0.123 4.357 4.480 -0.001 0.000 0.202 118 M C 0.993 177.026 176.300 -0.446 0.000 0.390 118 M CA 2.348 57.214 55.300 -0.723 0.000 0.470 118 M CB -3.279 28.819 32.600 -0.837 0.000 1.637 118 M HN 0.695 nan 8.290 nan 0.000 0.885 119 K N -0.841 119.477 120.400 -0.137 0.000 2.391 119 K HA 0.519 4.838 4.320 -0.001 0.000 0.197 119 K C 0.590 177.236 176.600 0.077 0.000 1.087 119 K CA 0.915 57.183 56.287 -0.032 0.000 1.012 119 K CB 0.514 32.995 32.500 -0.031 0.000 0.925 119 K HN 0.983 nan 8.250 nan 0.000 0.547 120 E N 1.185 121.473 120.200 0.147 0.000 2.145 120 E HA 0.346 4.695 4.350 -0.001 0.000 0.262 120 E C -1.345 175.409 176.600 0.256 0.000 0.883 120 E CA -0.622 55.872 56.400 0.157 0.000 0.748 120 E CB 1.860 31.607 29.700 0.077 0.000 1.140 120 E HN 0.106 nan 8.360 nan 0.000 0.417 121 V N 4.418 124.435 119.914 0.172 0.000 2.415 121 V HA 0.015 4.134 4.120 -0.001 0.000 0.267 121 V C 1.317 177.344 176.094 -0.111 0.000 1.042 121 V CA 0.203 62.441 62.300 -0.103 0.000 1.000 121 V CB 0.629 32.379 31.823 -0.122 0.000 1.015 121 V HN 0.748 nan 8.190 nan 0.000 0.478 122 T N 1.800 116.254 114.554 -0.167 0.000 3.067 122 T HA 0.266 4.616 4.350 -0.001 0.000 0.261 122 T C 0.321 174.894 174.700 -0.211 0.000 1.110 122 T CA 0.386 62.395 62.100 -0.152 0.000 1.113 122 T CB 0.105 68.886 68.868 -0.144 0.000 0.917 122 T HN 0.539 nan 8.240 nan 0.000 0.499 123 M N 0.249 119.700 119.600 -0.247 0.000 2.415 123 M HA 0.386 4.866 4.480 -0.001 0.000 0.292 123 M C -2.379 173.813 176.300 -0.180 0.000 1.107 123 M CA -0.564 54.581 55.300 -0.259 0.000 0.927 123 M CB 1.797 34.121 32.600 -0.459 0.000 1.808 123 M HN -0.184 nan 8.290 nan 0.000 0.509 124 K N 2.016 122.407 120.400 -0.015 0.000 2.259 124 K HA 0.924 5.243 4.320 -0.001 0.000 0.249 124 K C -0.681 175.939 176.600 0.035 0.000 0.942 124 K CA -0.950 55.315 56.287 -0.036 0.000 0.816 124 K CB 2.468 34.976 32.500 0.013 0.000 1.155 124 K HN 0.782 nan 8.250 nan 0.000 0.428 125 G N 1.064 109.786 108.800 -0.130 0.000 2.706 125 G HA2 0.435 4.395 3.960 -0.001 0.000 0.297 125 G HA3 0.435 4.395 3.960 -0.001 0.000 0.297 125 G C -1.756 172.986 174.900 -0.263 0.000 1.403 125 G CA -0.524 44.575 45.100 -0.001 0.000 0.954 125 G HN 0.611 nan 8.290 nan 0.000 0.500 126 H N 0.372 119.601 119.070 0.266 0.000 2.866 126 H HA 0.579 5.135 4.556 -0.001 0.000 0.287 126 H C 0.423 175.453 175.328 -0.496 0.000 1.106 126 H CA -0.168 55.834 56.048 -0.077 0.000 1.396 126 H CB 1.571 31.263 29.762 -0.117 0.000 1.469 126 H HN 0.762 nan 8.280 nan 0.000 0.500 127 A N 2.859 125.227 122.820 -0.754 0.000 2.409 127 A HA 0.276 4.596 4.320 -0.001 0.000 0.262 127 A C -0.593 176.546 177.584 -0.740 0.000 1.113 127 A CA -0.268 51.051 52.037 -1.198 0.000 0.790 127 A CB -0.193 17.989 19.000 -1.363 0.000 1.046 127 A HN 0.789 nan 8.150 nan 0.000 0.496 128 H N 0.867 119.782 119.070 -0.257 0.000 2.481 128 H HA 0.629 5.184 4.556 -0.000 0.000 0.333 128 H C -0.226 175.041 175.328 -0.101 0.000 1.066 128 H CA 0.039 56.023 56.048 -0.107 0.000 1.209 128 H CB 1.686 31.422 29.762 -0.043 0.000 1.445 128 H HN 0.564 nan 8.280 nan 0.000 0.488 129 S N 1.941 117.664 115.700 0.038 0.000 2.548 129 S HA 0.694 5.164 4.470 -0.001 0.000 0.276 129 S C -1.052 173.579 174.600 0.052 0.000 1.129 129 S CA -0.693 57.523 58.200 0.026 0.000 0.931 129 S CB 0.770 63.969 63.200 -0.002 0.000 1.068 129 S HN 0.796 nan 8.310 nan 0.000 0.480 130 A N 4.482 127.333 122.820 0.051 0.000 2.260 130 A HA 0.515 4.835 4.320 -0.001 0.000 0.312 130 A C -0.061 177.552 177.584 0.049 0.000 1.321 130 A CA -0.539 51.525 52.037 0.045 0.000 0.928 130 A CB -0.001 19.024 19.000 0.042 0.000 1.158 130 A HN 0.829 nan 8.150 nan 0.000 0.542 131 N N 2.529 121.233 118.700 0.007 0.000 2.408 131 N HA 0.361 5.101 4.740 -0.001 0.000 0.280 131 N C -1.296 174.098 175.510 -0.194 0.000 1.002 131 N CA -0.340 52.694 53.050 -0.026 0.000 0.907 131 N CB 1.480 39.938 38.487 -0.047 0.000 1.161 131 N HN 0.697 nan 8.380 nan 0.000 0.488 132 L N 3.994 125.073 121.223 -0.239 0.000 2.275 132 L HA 0.335 4.674 4.340 -0.001 0.000 0.288 132 L C -0.617 175.951 176.870 -0.503 0.000 1.046 132 L CA -0.483 53.983 54.840 -0.624 0.000 0.805 132 L CB 0.375 41.987 42.059 -0.745 0.000 1.193 132 L HN 0.547 nan 8.230 nan 0.000 0.426 133 H N 4.509 123.141 119.070 -0.730 0.000 2.524 133 H HA 0.332 4.887 4.556 -0.001 0.000 0.353 133 H C -1.172 173.664 175.328 -0.820 0.000 1.136 133 H CA -0.910 54.704 56.048 -0.722 0.000 1.193 133 H CB 1.557 31.055 29.762 -0.440 0.000 1.558 133 H HN 0.536 nan 8.280 nan 0.000 0.515 134 W N 2.579 123.505 121.300 -0.624 0.000 2.512 134 W HA 0.281 4.940 4.660 -0.001 0.000 0.335 134 W C -1.039 175.079 176.519 -0.668 0.000 1.088 134 W CA -0.541 56.530 57.345 -0.457 0.000 1.236 134 W CB 1.077 30.333 29.460 -0.341 0.000 1.307 134 W HN 0.548 nan 8.180 nan 0.000 0.567 135 Y N 0.740 121.179 120.300 0.232 0.000 2.492 135 Y HA 0.357 4.906 4.550 -0.001 0.000 0.346 135 Y C -0.093 176.031 175.900 0.374 0.000 0.997 135 Y CA -1.131 57.132 58.100 0.272 0.000 1.025 135 Y CB 2.270 40.937 38.460 0.345 0.000 1.263 135 Y HN 0.131 nan 8.280 nan 0.000 0.454 136 K N 1.703 122.354 120.400 0.419 0.000 2.316 136 K HA 0.392 4.711 4.320 -0.001 0.000 0.251 136 K C -1.009 175.537 176.600 -0.091 0.000 0.934 136 K CA -1.148 55.249 56.287 0.183 0.000 0.802 136 K CB 2.033 34.551 32.500 0.030 0.000 1.171 136 K HN 0.437 nan 8.250 nan 0.000 0.426 137 K N 3.983 124.011 120.400 -0.621 0.000 2.263 137 K HA 0.290 4.610 4.320 -0.001 0.000 0.282 137 K C -0.963 175.361 176.600 -0.460 0.000 1.089 137 K CA -0.248 55.440 56.287 -0.999 0.000 0.907 137 K CB 0.246 31.797 32.500 -1.582 0.000 1.148 137 K HN 0.473 nan 8.250 nan 0.000 0.470 138 I N 4.124 124.511 120.570 -0.305 0.000 2.362 138 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 138 I C -0.206 175.818 176.117 -0.154 0.000 0.994 138 I CA -0.509 60.685 61.300 -0.176 0.000 1.158 138 I CB 1.629 39.571 38.000 -0.097 0.000 1.315 138 I HN 0.670 nan 8.210 nan 0.000 0.451 139 D N 5.557 125.878 120.400 -0.131 0.000 2.708 139 D HA -0.209 4.431 4.640 -0.001 0.000 0.236 139 D C 1.110 177.339 176.300 -0.117 0.000 1.146 139 D CA 1.502 55.441 54.000 -0.101 0.000 0.662 139 D CB -0.889 39.872 40.800 -0.065 0.000 1.059 139 D HN 1.174 nan 8.370 nan 0.000 0.428 140 G N -2.311 106.384 108.800 -0.176 0.000 2.176 140 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 140 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 140 G C 0.262 175.030 174.900 -0.220 0.000 0.979 140 G CA 0.256 45.249 45.100 -0.178 0.000 0.641 140 G HN 0.618 nan 8.290 nan 0.000 0.530 141 V N 0.290 120.057 119.914 -0.244 0.000 2.487 141 V HA 0.611 4.731 4.120 -0.001 0.000 0.298 141 V C 0.061 176.007 176.094 -0.247 0.000 1.028 141 V CA -1.096 61.102 62.300 -0.170 0.000 0.860 141 V CB 1.300 33.089 31.823 -0.056 0.000 0.991 141 V HN 0.305 nan 8.190 nan 0.000 0.427 142 W N 4.636 125.931 121.300 -0.008 0.000 2.253 142 W HA 0.443 5.102 4.660 -0.000 0.000 0.322 142 W C 0.499 177.077 176.519 0.098 0.000 1.342 142 W CA -0.074 57.285 57.345 0.023 0.000 1.218 142 W CB 0.559 29.981 29.460 -0.063 0.000 1.205 142 W HN 0.260 nan 8.180 nan 0.000 0.551 143 K N 3.518 124.139 120.400 0.368 0.000 2.426 143 K HA 0.291 4.610 4.320 -0.001 0.000 0.251 143 K C -1.205 175.661 176.600 0.443 0.000 0.941 143 K CA -1.409 55.075 56.287 0.328 0.000 0.808 143 K CB 1.949 34.549 32.500 0.167 0.000 1.265 143 K HN 0.343 nan 8.250 nan 0.000 0.432 144 F N 1.982 122.078 119.950 0.243 0.000 2.519 144 F HA 0.131 4.657 4.527 -0.001 0.000 0.375 144 F C 0.693 176.420 175.800 -0.122 0.000 1.084 144 F CA 0.104 58.114 58.000 0.017 0.000 1.147 144 F CB 0.445 39.439 39.000 -0.011 0.000 1.088 144 F HN 0.652 nan 8.300 nan 0.000 0.555 145 A N 4.799 127.255 122.820 -0.606 0.000 2.423 145 A HA 0.652 4.971 4.320 -0.001 0.000 0.246 145 A C 0.808 177.978 177.584 -0.689 0.000 1.278 145 A CA 0.404 52.146 52.037 -0.492 0.000 0.903 145 A CB -0.910 17.957 19.000 -0.222 0.000 0.997 145 A HN 1.430 nan 8.150 nan 0.000 0.510 146 G N -0.949 107.033 108.800 -1.364 0.000 2.353 146 G HA2 0.478 4.438 3.960 -0.001 0.000 0.424 146 G HA3 0.478 4.438 3.960 -0.001 0.000 0.424 146 G C -1.507 172.957 174.900 -0.728 0.000 1.320 146 G CA -0.310 44.266 45.100 -0.874 0.000 0.995 146 G HN 1.308 nan 8.290 nan 0.000 0.580 147 L N -2.649 118.464 121.223 -0.183 0.000 2.568 147 L HA 0.982 5.321 4.340 -0.001 0.000 0.257 147 L C -0.491 176.418 176.870 0.065 0.000 1.024 147 L CA -1.849 52.889 54.840 -0.170 0.000 0.854 147 L CB 1.650 43.666 42.059 -0.073 0.000 1.460 147 L HN 1.021 nan 8.230 nan 0.000 0.409 148 K N 1.052 121.412 120.400 -0.068 0.000 2.675 148 K HA 0.633 4.953 4.320 -0.001 0.000 0.224 148 K C -2.799 173.901 176.600 0.166 0.000 1.003 148 K CA -1.223 55.127 56.287 0.105 0.000 1.034 148 K CB 1.733 34.197 32.500 -0.061 0.000 1.218 148 K HN 0.531 nan 8.250 nan 0.000 0.507 149 P HA 0.085 nan 4.420 nan 0.000 0.272 149 P C -1.151 176.286 177.300 0.228 0.000 1.223 149 P CA -0.172 63.095 63.100 0.278 0.000 0.784 149 P CB 0.645 32.529 31.700 0.306 0.000 0.923 150 D N 2.432 122.917 120.400 0.141 0.000 2.408 150 D HA 0.328 4.967 4.640 -0.001 0.000 0.261 150 D C -0.852 175.497 176.300 0.081 0.000 1.190 150 D CA -0.262 53.814 54.000 0.127 0.000 0.910 150 D CB -0.088 40.774 40.800 0.102 0.000 1.097 150 D HN 0.145 nan 8.370 nan 0.000 0.522 151 I N 2.256 122.867 120.570 0.069 0.000 2.498 151 I HA 0.463 4.633 4.170 -0.001 0.000 0.301 151 I C 0.130 176.298 176.117 0.086 0.000 0.984 151 I CA -0.941 60.360 61.300 0.002 0.000 1.204 151 I CB 1.383 39.301 38.000 -0.137 0.000 1.362 151 I HN -0.052 nan 8.210 nan 0.000 0.471 152 R N 4.482 125.034 120.500 0.087 0.000 2.409 152 R HA 0.363 4.703 4.340 -0.001 0.000 0.313 152 R C -1.344 175.099 176.300 0.238 0.000 0.953 152 R CA -0.396 55.807 56.100 0.172 0.000 0.849 152 R CB 1.116 31.503 30.300 0.145 0.000 1.171 152 R HN 0.490 nan 8.270 nan 0.000 0.458 153 W N 2.001 123.376 121.300 0.125 0.000 2.509 153 W HA 0.511 5.170 4.660 -0.000 0.000 0.351 153 W C 0.887 177.465 176.519 0.099 0.000 1.107 153 W CA -0.646 56.754 57.345 0.092 0.000 1.264 153 W CB 1.757 31.240 29.460 0.037 0.000 1.312 153 W HN 0.673 nan 8.180 nan 0.000 0.608 154 G N 0.797 109.886 108.800 0.481 0.000 2.679 154 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.158 154 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.158 154 G C 0.815 175.752 174.900 0.062 0.000 1.702 154 G CA 0.404 45.657 45.100 0.255 0.000 1.041 154 G HN 0.632 nan 8.290 nan 0.000 0.507 155 E N -1.101 119.008 120.200 -0.152 0.000 2.107 155 E HA -0.007 4.343 4.350 -0.001 0.000 0.191 155 E C -0.000 176.246 176.600 -0.589 0.000 0.982 155 E CA 0.227 56.362 56.400 -0.442 0.000 0.809 155 E CB -0.019 29.234 29.700 -0.745 0.000 0.756 155 E HN 0.155 nan 8.360 nan 0.000 0.459 156 F N 2.631 122.507 119.950 -0.123 0.000 2.361 156 F HA 0.168 4.695 4.527 -0.000 0.000 0.364 156 F C 0.595 176.013 175.800 -0.638 0.000 1.120 156 F CA -1.655 56.162 58.000 -0.305 0.000 1.102 156 F CB 0.627 39.438 39.000 -0.315 0.000 1.183 156 F HN 0.004 nan 8.300 nan 0.000 0.476 157 D N 2.530 122.708 120.400 -0.371 0.000 2.414 157 D HA -0.060 4.580 4.640 -0.001 0.000 0.259 157 D C 1.491 177.248 176.300 -0.905 0.000 1.269 157 D CA -0.347 53.323 54.000 -0.549 0.000 1.028 157 D CB 0.386 41.115 40.800 -0.119 0.000 1.093 157 D HN 0.399 nan 8.370 nan 0.000 0.545 158 F N 0.483 119.946 119.950 -0.811 0.000 2.091 158 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 158 F C 1.756 177.423 175.800 -0.221 0.000 1.103 158 F CA 1.943 59.601 58.000 -0.569 0.000 1.228 158 F CB -0.173 38.841 39.000 0.024 0.000 0.984 158 F HN 0.243 nan 8.300 nan 0.000 0.477 159 D N -0.298 120.027 120.400 -0.126 0.000 2.363 159 D HA -0.063 4.576 4.640 -0.001 0.000 0.220 159 D C 1.988 178.161 176.300 -0.213 0.000 0.994 159 D CA 0.287 54.225 54.000 -0.103 0.000 0.890 159 D CB -0.009 40.864 40.800 0.122 0.000 0.906 159 D HN 0.343 nan 8.370 nan 0.000 0.530 160 R N 0.344 120.667 120.500 -0.294 0.000 2.128 160 R HA 0.092 4.431 4.340 -0.001 0.000 0.211 160 R C 2.117 178.155 176.300 -0.436 0.000 1.067 160 R CA 0.131 56.061 56.100 -0.284 0.000 1.010 160 R CB -0.020 30.203 30.300 -0.129 0.000 0.922 160 R HN 0.203 nan 8.270 nan 0.000 0.457 161 I N -0.385 119.823 120.570 -0.604 0.000 2.400 161 I HA -0.035 4.135 4.170 -0.001 0.000 0.248 161 I C 0.417 176.036 176.117 -0.830 0.000 1.109 161 I CA 0.874 61.725 61.300 -0.749 0.000 1.425 161 I CB -0.351 37.085 38.000 -0.940 0.000 1.094 161 I HN -0.127 nan 8.210 nan 0.000 0.425 162 F N 1.399 120.998 119.950 -0.584 0.000 2.389 162 F HA 0.320 4.847 4.527 -0.001 0.000 0.327 162 F C 1.547 177.132 175.800 -0.359 0.000 1.204 162 F CA -0.555 57.166 58.000 -0.464 0.000 1.209 162 F CB -0.001 38.629 39.000 -0.618 0.000 1.460 162 F HN -0.023 nan 8.300 nan 0.000 0.537 163 E N 0.303 120.431 120.200 -0.120 0.000 2.267 163 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 163 E C 0.566 177.170 176.600 0.006 0.000 0.998 163 E CA 1.105 57.459 56.400 -0.078 0.000 0.830 163 E CB 0.146 29.789 29.700 -0.095 0.000 0.751 163 E HN 0.568 nan 8.360 nan 0.000 0.491 164 D N -1.136 119.297 120.400 0.055 0.000 2.501 164 D HA 0.065 4.705 4.640 -0.001 0.000 0.224 164 D C 1.337 177.723 176.300 0.144 0.000 1.202 164 D CA 0.049 54.091 54.000 0.070 0.000 0.829 164 D CB 0.957 41.778 40.800 0.034 0.000 1.023 164 D HN 0.143 nan 8.370 nan 0.000 0.499 165 G N 1.379 110.333 108.800 0.257 0.000 2.414 165 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 165 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 165 G C 1.641 176.840 174.900 0.499 0.000 1.188 165 G CA 0.262 45.652 45.100 0.483 0.000 0.783 165 G HN 0.152 nan 8.290 nan 0.000 0.537 166 R N 1.063 121.842 120.500 0.464 0.000 2.073 166 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 166 R C 2.738 179.145 176.300 0.177 0.000 1.134 166 R CA 1.897 58.192 56.100 0.326 0.000 0.952 166 R CB -0.328 30.139 30.300 0.278 0.000 0.850 166 R HN 0.647 nan 8.270 nan 0.000 0.433 167 E N -0.856 119.410 120.200 0.110 0.000 2.110 167 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 167 E C 1.532 178.101 176.600 -0.052 0.000 0.988 167 E CA 1.702 58.118 56.400 0.027 0.000 0.804 167 E CB -0.320 29.385 29.700 0.009 0.000 0.745 167 E HN 0.266 nan 8.360 nan 0.000 0.458 168 T N -0.215 114.248 114.554 -0.151 0.000 2.896 168 T HA -0.008 4.342 4.350 -0.001 0.000 0.263 168 T C 1.019 175.348 174.700 -0.618 0.000 1.050 168 T CA 1.182 62.975 62.100 -0.511 0.000 1.140 168 T CB -0.106 68.228 68.868 -0.889 0.000 0.877 168 T HN 0.178 nan 8.240 nan 0.000 0.457 169 F N 0.402 120.466 119.950 0.190 0.000 2.699 169 F HA 0.442 4.968 4.527 -0.001 0.000 0.295 169 F C 1.789 177.808 175.800 0.365 0.000 1.052 169 F CA -0.975 57.201 58.000 0.293 0.000 1.239 169 F CB -0.668 38.519 39.000 0.311 0.000 1.018 169 F HN 0.109 nan 8.300 nan 0.000 0.627 170 G N 0.000 109.027 108.800 0.379 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 170 G CA 0.000 45.199 45.100 0.165 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925