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 1y5f_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKAHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 H N 1.490 120.532 119.070 -0.047 0.000 2.476 2 H HA 0.570 5.127 4.556 0.002 0.000 0.256 2 H C -1.483 173.817 175.328 -0.046 0.000 1.321 2 H CA -0.041 55.983 56.048 -0.040 0.000 1.056 2 H CB 0.164 29.908 29.762 -0.030 0.000 1.643 2 H HN 0.332 nan 8.280 nan 0.000 0.541 3 L N 1.388 122.451 121.223 -0.267 0.000 2.309 3 L HA 0.225 4.566 4.340 0.002 0.000 0.282 3 L C 0.695 177.383 176.870 -0.304 0.000 1.036 3 L CA -0.544 54.132 54.840 -0.273 0.000 0.806 3 L CB 1.920 43.871 42.059 -0.181 0.000 1.220 3 L HN 0.202 nan 8.230 nan 0.000 0.429 4 T N 4.026 118.411 114.554 -0.282 0.000 2.907 4 T HA 0.121 4.472 4.350 0.002 0.000 0.298 4 T C -1.534 173.086 174.700 -0.134 0.000 1.017 4 T CA -1.037 60.943 62.100 -0.200 0.000 1.118 4 T CB 1.302 70.074 68.868 -0.159 0.000 0.948 4 T HN 0.437 nan 8.240 nan 0.000 0.531 5 P HA -0.165 nan 4.420 nan 0.000 0.218 5 P C 1.037 178.295 177.300 -0.069 0.000 1.152 5 P CA 1.315 64.369 63.100 -0.076 0.000 0.857 5 P CB 0.291 31.957 31.700 -0.057 0.000 0.787 6 E N -0.165 119.994 120.200 -0.067 0.000 2.106 6 E HA -0.144 4.207 4.350 0.002 0.000 0.192 6 E C 2.078 178.639 176.600 -0.065 0.000 0.984 6 E CA 1.044 57.411 56.400 -0.055 0.000 0.806 6 E CB -0.687 28.985 29.700 -0.048 0.000 0.750 6 E HN 0.450 nan 8.360 nan 0.000 0.458 7 E N 0.709 120.855 120.200 -0.089 0.000 2.072 7 E HA -0.121 4.230 4.350 0.002 0.000 0.191 7 E C 1.883 178.411 176.600 -0.120 0.000 0.985 7 E CA 0.788 57.124 56.400 -0.106 0.000 0.801 7 E CB -0.036 29.586 29.700 -0.131 0.000 0.750 7 E HN 0.183 nan 8.360 nan 0.000 0.452 8 K N 0.826 121.154 120.400 -0.120 0.000 2.032 8 K HA -0.146 4.175 4.320 0.002 0.000 0.209 8 K C 2.510 179.058 176.600 -0.087 0.000 1.048 8 K CA 1.612 57.827 56.287 -0.120 0.000 0.927 8 K CB -0.366 32.071 32.500 -0.105 0.000 0.712 8 K HN 0.063 nan 8.250 nan 0.000 0.441 9 S N 1.007 116.670 115.700 -0.061 0.000 2.402 9 S HA -0.088 4.383 4.470 0.002 0.000 0.229 9 S C 2.243 176.837 174.600 -0.010 0.000 1.021 9 S CA 0.999 59.181 58.200 -0.031 0.000 0.974 9 S CB -0.109 63.076 63.200 -0.025 0.000 0.800 9 S HN 0.307 nan 8.310 nan 0.000 0.484 10 A N 1.302 124.110 122.820 -0.020 0.000 1.897 10 A HA 0.137 4.458 4.320 0.002 0.000 0.215 10 A C 2.408 180.037 177.584 0.076 0.000 1.181 10 A CA 1.473 53.520 52.037 0.017 0.000 0.620 10 A CB -1.125 17.876 19.000 0.002 0.000 0.821 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 V N -0.619 119.279 119.914 -0.028 0.000 2.220 11 V HA -0.266 3.856 4.120 0.002 0.000 0.246 11 V C 2.733 178.907 176.094 0.134 0.000 1.049 11 V CA 2.620 64.846 62.300 -0.124 0.000 1.003 11 V CB -1.315 30.249 31.823 -0.432 0.000 0.634 11 V HN 0.582 nan 8.190 nan 0.000 0.444 12 T N -0.087 114.495 114.554 0.048 0.000 2.665 12 T HA -0.249 4.103 4.350 0.002 0.000 0.268 12 T C 1.905 176.705 174.700 0.166 0.000 1.035 12 T CA 1.949 64.108 62.100 0.099 0.000 1.151 12 T CB -0.409 68.469 68.868 0.016 0.000 0.862 12 T HN 0.585 nan 8.240 nan 0.000 0.438 13 A N 0.857 123.747 122.820 0.117 0.000 2.015 13 A HA 0.083 4.404 4.320 0.002 0.000 0.219 13 A C 2.223 179.869 177.584 0.102 0.000 1.163 13 A CA 0.869 52.964 52.037 0.097 0.000 0.646 13 A CB -0.498 18.536 19.000 0.057 0.000 0.806 13 A HN 0.462 nan 8.150 nan 0.000 0.448 14 L N -1.487 119.821 121.223 0.143 0.000 2.162 14 L HA -0.033 4.309 4.340 0.002 0.000 0.205 14 L C 2.120 179.027 176.870 0.062 0.000 1.086 14 L CA 1.354 56.185 54.840 -0.015 0.000 0.778 14 L CB -0.966 41.090 42.059 -0.006 0.000 0.928 14 L HN 0.757 nan 8.230 nan 0.000 0.446 15 W N 1.194 122.552 121.300 0.096 0.000 2.350 15 W HA -0.193 4.468 4.660 0.002 0.000 0.289 15 W C 1.889 178.476 176.519 0.112 0.000 1.215 15 W CA 1.387 58.821 57.345 0.148 0.000 1.236 15 W CB -0.217 29.366 29.460 0.204 0.000 1.130 15 W HN 0.339 nan 8.180 nan 0.000 0.541 16 G N 0.570 109.475 108.800 0.174 0.000 2.462 16 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 16 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 16 G C 1.443 176.356 174.900 0.022 0.000 1.121 16 G CA 0.721 45.873 45.100 0.086 0.000 0.758 16 G HN 0.256 nan 8.290 nan 0.000 0.559 17 K N -0.167 120.256 120.400 0.039 0.000 2.444 17 K HA 0.223 4.544 4.320 0.002 0.000 0.193 17 K C -0.051 176.621 176.600 0.120 0.000 1.024 17 K CA -0.284 56.075 56.287 0.120 0.000 1.077 17 K CB 0.854 33.517 32.500 0.272 0.000 0.833 17 K HN 0.140 nan 8.250 nan 0.000 0.517 18 V N 2.496 122.345 119.914 -0.108 0.000 2.509 18 V HA 0.057 4.178 4.120 0.002 0.000 0.284 18 V C 0.110 176.034 176.094 -0.284 0.000 1.047 18 V CA -0.962 61.170 62.300 -0.279 0.000 0.952 18 V CB 1.279 32.618 31.823 -0.807 0.000 0.988 18 V HN 0.220 nan 8.190 nan 0.000 0.469 19 N N 4.170 122.740 118.700 -0.218 0.000 2.500 19 N HA 0.137 4.879 4.740 0.002 0.000 0.236 19 N C 0.665 176.065 175.510 -0.184 0.000 1.022 19 N CA -0.072 52.885 53.050 -0.155 0.000 0.935 19 N CB 1.662 40.088 38.487 -0.102 0.000 1.147 19 N HN 0.385 nan 8.380 nan 0.000 0.512 20 V N 3.167 122.986 119.914 -0.159 0.000 2.594 20 V HA -0.208 3.913 4.120 0.002 0.000 0.253 20 V C 1.273 177.337 176.094 -0.051 0.000 1.069 20 V CA 1.553 63.796 62.300 -0.095 0.000 1.082 20 V CB -0.370 31.458 31.823 0.008 0.000 0.680 20 V HN 0.560 nan 8.190 nan 0.000 0.469 21 D N 0.093 120.466 120.400 -0.044 0.000 2.078 21 D HA -0.155 4.487 4.640 0.002 0.000 0.193 21 D C 2.273 178.553 176.300 -0.033 0.000 0.990 21 D CA 1.526 55.511 54.000 -0.026 0.000 0.827 21 D CB -0.165 40.623 40.800 -0.020 0.000 0.975 21 D HN 0.523 nan 8.370 nan 0.000 0.451 22 E N 0.060 120.233 120.200 -0.045 0.000 2.046 22 E HA -0.079 4.272 4.350 0.002 0.000 0.190 22 E C 2.274 178.841 176.600 -0.055 0.000 0.982 22 E CA 0.606 56.988 56.400 -0.030 0.000 0.800 22 E CB 0.052 29.748 29.700 -0.006 0.000 0.756 22 E HN 0.081 nan 8.360 nan 0.000 0.449 23 V N 1.049 120.878 119.914 -0.142 0.000 2.515 23 V HA -0.160 3.961 4.120 0.002 0.000 0.250 23 V C 2.315 178.339 176.094 -0.117 0.000 1.058 23 V CA 1.872 64.040 62.300 -0.220 0.000 1.064 23 V CB -0.859 30.750 31.823 -0.356 0.000 0.675 23 V HN 0.380 nan 8.190 nan 0.000 0.461 24 G N 0.226 108.984 108.800 -0.071 0.000 2.404 24 G HA2 -0.119 3.842 3.960 0.002 0.000 0.215 24 G HA3 -0.119 3.842 3.960 0.002 0.000 0.215 24 G C 1.628 176.509 174.900 -0.031 0.000 1.174 24 G CA 0.882 45.959 45.100 -0.038 0.000 0.780 24 G HN 0.561 nan 8.290 nan 0.000 0.537 25 G N 0.124 108.910 108.800 -0.023 0.000 2.402 25 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 25 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 25 G C 1.568 176.462 174.900 -0.010 0.000 1.162 25 G CA 1.049 46.143 45.100 -0.010 0.000 0.777 25 G HN 0.481 nan 8.290 nan 0.000 0.539 26 E N 0.239 120.434 120.200 -0.008 0.000 2.072 26 E HA -0.041 4.310 4.350 0.002 0.000 0.191 26 E C 2.885 179.477 176.600 -0.013 0.000 0.985 26 E CA 0.741 57.144 56.400 0.005 0.000 0.801 26 E CB -0.108 29.626 29.700 0.057 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 A N 0.982 123.783 122.820 -0.033 0.000 1.858 27 A HA -0.175 4.146 4.320 0.002 0.000 0.216 27 A C 2.118 179.689 177.584 -0.021 0.000 1.190 27 A CA 1.099 53.113 52.037 -0.037 0.000 0.617 27 A CB -0.648 18.312 19.000 -0.067 0.000 0.827 27 A HN 0.295 nan 8.150 nan 0.000 0.443 28 L N -0.114 121.096 121.223 -0.022 0.000 2.093 28 L HA 0.010 4.351 4.340 0.002 0.000 0.208 28 L C 2.430 179.283 176.870 -0.030 0.000 1.085 28 L CA 2.017 56.845 54.840 -0.020 0.000 0.755 28 L CB -0.722 41.322 42.059 -0.026 0.000 0.904 28 L HN 0.339 nan 8.230 nan 0.000 0.435 29 G N -1.051 107.734 108.800 -0.025 0.000 2.404 29 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 29 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 29 G C 1.741 176.623 174.900 -0.031 0.000 1.174 29 G CA 0.604 45.690 45.100 -0.024 0.000 0.780 29 G HN 0.325 nan 8.290 nan 0.000 0.537 30 R N -0.571 119.910 120.500 -0.031 0.000 2.096 30 R HA -0.005 4.336 4.340 0.002 0.000 0.235 30 R C 2.495 178.769 176.300 -0.044 0.000 1.127 30 R CA 1.066 57.137 56.100 -0.049 0.000 0.968 30 R CB -0.498 29.773 30.300 -0.049 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 1.193 122.419 121.223 0.004 0.000 1.989 31 L HA -0.188 4.153 4.340 0.002 0.000 0.211 31 L C 1.975 178.848 176.870 0.006 0.000 1.071 31 L CA 1.744 56.623 54.840 0.064 0.000 0.749 31 L CB -0.348 41.755 42.059 0.072 0.000 0.890 31 L HN 0.148 nan 8.230 nan 0.000 0.431 32 L N -1.642 119.574 121.223 -0.012 0.000 2.191 32 L HA -0.175 4.166 4.340 0.002 0.000 0.212 32 L C 2.273 179.105 176.870 -0.064 0.000 1.103 32 L CA 0.774 55.603 54.840 -0.018 0.000 0.769 32 L CB -0.647 41.411 42.059 -0.001 0.000 0.908 32 L HN 0.214 nan 8.230 nan 0.000 0.438 33 V N -1.142 118.719 119.914 -0.089 0.000 2.426 33 V HA -0.119 4.002 4.120 0.002 0.000 0.242 33 V C 2.334 178.306 176.094 -0.202 0.000 1.036 33 V CA 0.858 63.090 62.300 -0.113 0.000 1.044 33 V CB 0.365 32.134 31.823 -0.089 0.000 0.688 33 V HN 0.117 nan 8.190 nan 0.000 0.462 34 V N -1.120 118.603 119.914 -0.318 0.000 2.307 34 V HA -0.151 3.970 4.120 0.002 0.000 0.245 34 V C 0.939 176.493 176.094 -0.899 0.000 1.045 34 V CA 1.481 63.418 62.300 -0.605 0.000 1.024 34 V CB -0.601 30.767 31.823 -0.759 0.000 0.651 34 V HN 0.617 nan 8.190 nan 0.000 0.449 35 Y N 0.356 120.406 120.300 -0.417 0.000 2.836 35 Y HA 0.388 4.939 4.550 0.002 0.000 0.359 35 Y C -1.582 173.814 175.900 -0.840 0.000 1.060 35 Y CA -3.011 54.493 58.100 -0.993 0.000 1.161 35 Y CB -0.022 37.696 38.460 -1.237 0.000 1.225 35 Y HN 0.183 nan 8.280 nan 0.000 0.621 36 P HA -0.234 nan 4.420 nan 0.000 0.218 36 P C 1.148 178.460 177.300 0.019 0.000 1.146 36 P CA 1.816 64.871 63.100 -0.076 0.000 0.820 36 P CB -0.088 31.641 31.700 0.047 0.000 0.778 37 W N 0.683 122.037 121.300 0.089 0.000 2.525 37 W HA -0.049 4.612 4.660 0.002 0.000 0.259 37 W C 1.572 178.117 176.519 0.043 0.000 1.253 37 W CA 1.355 58.724 57.345 0.040 0.000 1.262 37 W CB -2.407 27.070 29.460 0.028 0.000 1.122 37 W HN -0.051 nan 8.180 nan 0.000 0.607 38 T N -1.511 112.981 114.554 -0.102 0.000 3.072 38 T HA -0.135 4.216 4.350 0.002 0.000 0.266 38 T C 1.441 176.277 174.700 0.227 0.000 1.127 38 T CA 1.299 63.473 62.100 0.123 0.000 1.107 38 T CB -0.494 68.426 68.868 0.087 0.000 0.910 38 T HN 0.468 nan 8.240 nan 0.000 0.513 39 Q N 1.078 120.952 119.800 0.123 0.000 2.436 39 Q HA -0.016 4.325 4.340 0.002 0.000 0.209 39 Q C 2.453 178.437 176.000 -0.027 0.000 0.965 39 Q CA 0.711 56.603 55.803 0.148 0.000 0.910 39 Q CB -0.315 28.476 28.738 0.088 0.000 0.980 39 Q HN 0.752 nan 8.270 nan 0.000 0.491 40 R N 0.075 120.456 120.500 -0.197 0.000 2.200 40 R HA -0.144 4.197 4.340 0.002 0.000 0.234 40 R C 0.809 176.740 176.300 -0.615 0.000 1.127 40 R CA 1.412 57.259 56.100 -0.422 0.000 0.989 40 R CB -0.336 29.610 30.300 -0.591 0.000 0.869 40 R HN 0.229 nan 8.270 nan 0.000 0.459 41 F N -0.460 119.205 119.950 -0.474 0.000 2.749 41 F HA 0.288 4.816 4.527 0.002 0.000 0.300 41 F C 0.334 175.495 175.800 -1.064 0.000 1.103 41 F CA -0.250 57.255 58.000 -0.824 0.000 1.342 41 F CB 0.463 38.777 39.000 -1.143 0.000 1.098 41 F HN -0.135 nan 8.300 nan 0.000 0.586 42 F N 0.020 119.832 119.950 -0.231 0.000 2.739 42 F HA 0.299 4.827 4.527 0.002 0.000 0.345 42 F C 1.196 176.816 175.800 -0.300 0.000 1.373 42 F CA -0.476 57.157 58.000 -0.612 0.000 1.160 42 F CB 0.036 38.474 39.000 -0.937 0.000 1.137 42 F HN -0.127 nan 8.300 nan 0.000 0.524 43 E N 0.126 120.306 120.200 -0.033 0.000 2.158 43 E HA -0.118 4.233 4.350 0.002 0.000 0.191 43 E C 2.201 178.873 176.600 0.121 0.000 0.982 43 E CA 1.288 57.710 56.400 0.036 0.000 0.823 43 E CB -0.084 29.616 29.700 -0.000 0.000 0.766 43 E HN 0.453 nan 8.360 nan 0.000 0.468 44 S N 0.058 115.863 115.700 0.174 0.000 2.507 44 S HA -0.012 4.459 4.470 0.002 0.000 0.235 44 S C 1.806 176.644 174.600 0.397 0.000 0.988 44 S CA 0.279 58.629 58.200 0.251 0.000 0.944 44 S CB -0.697 62.648 63.200 0.242 0.000 0.762 44 S HN 0.209 nan 8.310 nan 0.000 0.526 45 F N 2.078 122.084 119.950 0.094 0.000 2.456 45 F HA 0.292 4.820 4.527 0.002 0.000 0.298 45 F C 2.047 177.876 175.800 0.049 0.000 1.104 45 F CA 0.121 58.165 58.000 0.074 0.000 1.435 45 F CB -0.046 39.003 39.000 0.082 0.000 1.078 45 F HN 0.607 nan 8.300 nan 0.000 0.546 46 G N 0.394 109.337 108.800 0.239 0.000 2.395 46 G HA2 -0.231 3.730 3.960 0.002 0.000 0.201 46 G HA3 -0.231 3.730 3.960 0.002 0.000 0.201 46 G C -1.480 173.485 174.900 0.109 0.000 1.206 46 G CA -0.390 44.791 45.100 0.136 0.000 1.210 46 G HN 0.120 nan 8.290 nan 0.000 0.557 47 D N 1.212 121.661 120.400 0.082 0.000 2.336 47 D HA 0.548 5.190 4.640 0.002 0.000 0.249 47 D C 0.956 177.294 176.300 0.063 0.000 1.213 47 D CA -0.114 53.922 54.000 0.060 0.000 0.870 47 D CB 0.242 41.067 40.800 0.042 0.000 1.076 47 D HN 0.498 nan 8.370 nan 0.000 0.483 48 L N 2.904 124.162 121.223 0.058 0.000 3.288 48 L HA 0.223 4.564 4.340 0.002 0.000 0.293 48 L C 1.452 178.341 176.870 0.032 0.000 1.294 48 L CA -0.311 54.559 54.840 0.050 0.000 1.006 48 L CB 0.433 42.532 42.059 0.066 0.000 1.407 48 L HN 0.225 nan 8.230 nan 0.000 0.592 49 S N -0.197 115.520 115.700 0.028 0.000 2.447 49 S HA -0.025 4.446 4.470 0.002 0.000 0.233 49 S C 1.022 175.629 174.600 0.012 0.000 1.006 49 S CA 1.261 59.473 58.200 0.020 0.000 0.957 49 S CB -0.158 63.053 63.200 0.018 0.000 0.773 49 S HN 0.697 nan 8.310 nan 0.000 0.507 50 T N -2.748 111.812 114.554 0.009 0.000 2.883 50 T HA 0.431 4.782 4.350 0.002 0.000 0.301 50 T C -2.842 171.855 174.700 -0.005 0.000 1.158 50 T CA -1.828 60.272 62.100 0.000 0.000 1.007 50 T CB 1.690 70.558 68.868 0.000 0.000 1.186 50 T HN -0.330 nan 8.240 nan 0.000 0.499 51 P HA -0.152 nan 4.420 nan 0.000 0.215 51 P C 1.155 178.447 177.300 -0.014 0.000 1.163 51 P CA 1.499 64.585 63.100 -0.023 0.000 0.894 51 P CB -0.045 31.637 31.700 -0.030 0.000 0.791 52 D N -0.320 120.073 120.400 -0.011 0.000 2.106 52 D HA -0.196 4.445 4.640 0.002 0.000 0.191 52 D C 1.919 178.219 176.300 0.000 0.000 0.997 52 D CA 1.863 55.859 54.000 -0.007 0.000 0.834 52 D CB -0.925 39.871 40.800 -0.007 0.000 0.956 52 D HN 0.146 nan 8.370 nan 0.000 0.448 53 A N 0.781 123.604 122.820 0.005 0.000 2.015 53 A HA -0.048 4.273 4.320 0.002 0.000 0.219 53 A C 2.552 180.149 177.584 0.022 0.000 1.163 53 A CA 0.819 52.864 52.037 0.015 0.000 0.646 53 A CB -0.427 18.585 19.000 0.019 0.000 0.806 53 A HN 0.151 nan 8.150 nan 0.000 0.448 54 V N -0.321 119.602 119.914 0.015 0.000 2.302 54 V HA -0.183 3.939 4.120 0.002 0.000 0.243 54 V C 2.560 178.662 176.094 0.013 0.000 1.036 54 V CA 1.724 64.035 62.300 0.020 0.000 1.020 54 V CB -0.532 31.295 31.823 0.006 0.000 0.657 54 V HN 0.472 nan 8.190 nan 0.000 0.453 55 M N 0.610 120.211 119.600 0.001 0.000 2.213 55 M HA -0.054 4.427 4.480 0.002 0.000 0.263 55 M C 2.129 178.429 176.300 0.001 0.000 1.062 55 M CA 1.897 57.195 55.300 -0.003 0.000 1.105 55 M CB -1.726 30.867 32.600 -0.011 0.000 1.385 55 M HN 0.430 nan 8.290 nan 0.000 0.417 56 G N -0.180 108.622 108.800 0.003 0.000 2.603 56 G HA2 -0.103 3.858 3.960 0.002 0.000 0.214 56 G HA3 -0.103 3.858 3.960 0.002 0.000 0.214 56 G C 0.784 175.687 174.900 0.004 0.000 1.140 56 G CA -0.219 44.882 45.100 0.002 0.000 0.800 56 G HN 0.425 nan 8.290 nan 0.000 0.533 57 N N 1.760 120.469 118.700 0.015 0.000 2.417 57 N HA 0.044 4.786 4.740 0.002 0.000 0.272 57 N C -1.042 174.466 175.510 -0.003 0.000 1.304 57 N CA -1.316 51.745 53.050 0.018 0.000 0.906 57 N CB 1.843 40.364 38.487 0.057 0.000 1.135 57 N HN 0.033 nan 8.380 nan 0.000 0.483 58 P HA -0.133 nan 4.420 nan 0.000 0.218 58 P C 0.833 178.073 177.300 -0.100 0.000 1.149 58 P CA 1.266 64.336 63.100 -0.049 0.000 0.817 58 P CB 0.446 32.117 31.700 -0.049 0.000 0.785 59 K N -0.368 119.929 120.400 -0.173 0.000 2.097 59 K HA -0.041 4.281 4.320 0.002 0.000 0.205 59 K C 2.095 178.475 176.600 -0.367 0.000 1.050 59 K CA 0.852 56.873 56.287 -0.442 0.000 0.938 59 K CB -0.437 31.560 32.500 -0.838 0.000 0.718 59 K HN -0.027 nan 8.250 nan 0.000 0.442 60 V N 1.520 121.413 119.914 -0.036 0.000 2.307 60 V HA -0.243 3.878 4.120 0.002 0.000 0.245 60 V C 1.846 177.980 176.094 0.068 0.000 1.045 60 V CA 1.722 64.110 62.300 0.147 0.000 1.024 60 V CB -0.250 31.646 31.823 0.122 0.000 0.651 60 V HN 0.272 nan 8.190 nan 0.000 0.449 61 K N 0.434 120.843 120.400 0.015 0.000 2.097 61 K HA -0.089 4.232 4.320 0.002 0.000 0.206 61 K C 2.157 178.761 176.600 0.006 0.000 1.049 61 K CA 1.503 57.793 56.287 0.005 0.000 0.933 61 K CB -0.389 32.107 32.500 -0.007 0.000 0.717 61 K HN 0.482 nan 8.250 nan 0.000 0.442 62 A N 0.310 123.127 122.820 -0.005 0.000 1.970 62 A HA -0.134 4.187 4.320 0.002 0.000 0.216 62 A C 1.899 179.519 177.584 0.060 0.000 1.170 62 A CA 1.296 53.335 52.037 0.002 0.000 0.645 62 A CB -0.509 18.468 19.000 -0.038 0.000 0.816 62 A HN 0.335 nan 8.150 nan 0.000 0.447 63 H N -0.201 118.870 119.070 0.000 0.000 2.428 63 H HA 0.055 4.612 4.556 0.002 0.000 0.296 63 H C 2.099 177.473 175.328 0.077 0.000 1.062 63 H CA 1.515 57.617 56.048 0.090 0.000 1.350 63 H CB -0.431 29.472 29.762 0.234 0.000 1.403 63 H HN 0.320 nan 8.280 nan 0.000 0.533 64 G N 0.541 109.348 108.800 0.011 0.000 2.422 64 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 64 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 64 G C 1.732 176.611 174.900 -0.034 0.000 1.146 64 G CA 0.612 45.691 45.100 -0.035 0.000 0.769 64 G HN 0.342 nan 8.290 nan 0.000 0.547 65 K N 0.445 120.839 120.400 -0.010 0.000 2.155 65 K HA -0.001 4.320 4.320 0.002 0.000 0.203 65 K C 2.393 179.007 176.600 0.022 0.000 1.052 65 K CA 1.093 57.387 56.287 0.010 0.000 0.948 65 K CB -0.122 32.387 32.500 0.014 0.000 0.728 65 K HN 0.297 nan 8.250 nan 0.000 0.448 66 K N 0.331 120.728 120.400 -0.004 0.000 2.062 66 K HA -0.066 4.255 4.320 0.002 0.000 0.205 66 K C 1.962 178.564 176.600 0.003 0.000 1.051 66 K CA 0.816 57.107 56.287 0.007 0.000 0.941 66 K CB 0.140 32.643 32.500 0.006 0.000 0.719 66 K HN -0.097 nan 8.250 nan 0.000 0.440 67 V N 1.448 121.312 119.914 -0.083 0.000 2.270 67 V HA -0.242 3.879 4.120 0.002 0.000 0.245 67 V C 2.261 178.410 176.094 0.091 0.000 1.043 67 V CA 1.377 63.657 62.300 -0.033 0.000 1.014 67 V CB -0.319 31.421 31.823 -0.138 0.000 0.645 67 V HN 0.402 nan 8.190 nan 0.000 0.447 68 L N 0.350 121.630 121.223 0.094 0.000 2.275 68 L HA -0.081 4.260 4.340 0.002 0.000 0.215 68 L C 2.429 179.496 176.870 0.328 0.000 1.119 68 L CA 1.947 56.913 54.840 0.212 0.000 0.790 68 L CB -1.548 40.596 42.059 0.140 0.000 0.919 68 L HN 0.491 nan 8.230 nan 0.000 0.443 69 G N -0.485 108.444 108.800 0.215 0.000 2.434 69 G HA2 -0.245 3.716 3.960 0.002 0.000 0.214 69 G HA3 -0.245 3.716 3.960 0.002 0.000 0.214 69 G C 1.752 176.790 174.900 0.229 0.000 1.202 69 G CA 0.842 46.066 45.100 0.207 0.000 0.788 69 G HN 0.463 nan 8.290 nan 0.000 0.539 70 A N 0.296 123.242 122.820 0.211 0.000 1.917 70 A HA -0.027 4.295 4.320 0.002 0.000 0.219 70 A C 2.200 179.982 177.584 0.329 0.000 1.182 70 A CA 1.789 53.969 52.037 0.237 0.000 0.633 70 A CB -0.610 18.543 19.000 0.254 0.000 0.819 70 A HN 0.442 nan 8.150 nan 0.000 0.448 71 F N 0.612 120.668 119.950 0.176 0.000 2.051 71 F HA -0.163 4.365 4.527 0.002 0.000 0.296 71 F C 2.742 178.595 175.800 0.088 0.000 1.122 71 F CA 2.010 60.089 58.000 0.132 0.000 1.201 71 F CB -0.551 38.481 39.000 0.055 0.000 0.978 71 F HN 0.224 nan 8.300 nan 0.000 0.472 72 S N 0.079 116.020 115.700 0.402 0.000 2.380 72 S HA -0.253 4.219 4.470 0.002 0.000 0.229 72 S C 1.694 176.355 174.600 0.102 0.000 1.043 72 S CA 2.036 60.438 58.200 0.337 0.000 1.038 72 S CB -0.658 62.934 63.200 0.653 0.000 0.872 72 S HN 0.531 nan 8.310 nan 0.000 0.456 73 D N 0.245 120.705 120.400 0.100 0.000 2.224 73 D HA 0.043 4.685 4.640 0.002 0.000 0.205 73 D C 1.981 178.255 176.300 -0.042 0.000 0.965 73 D CA 1.011 55.035 54.000 0.041 0.000 0.852 73 D CB -0.891 39.924 40.800 0.025 0.000 0.947 73 D HN 0.534 nan 8.370 nan 0.000 0.494 74 G N 0.486 109.210 108.800 -0.127 0.000 2.484 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 74 G C 1.526 176.312 174.900 -0.191 0.000 1.130 74 G CA -0.059 44.908 45.100 -0.221 0.000 0.784 74 G HN 0.262 nan 8.290 nan 0.000 0.543 75 L N 0.421 121.477 121.223 -0.278 0.000 2.551 75 L HA 0.110 4.452 4.340 0.002 0.000 0.228 75 L C 2.656 179.425 176.870 -0.168 0.000 1.153 75 L CA 0.571 55.219 54.840 -0.320 0.000 0.851 75 L CB -0.000 41.760 42.059 -0.499 0.000 0.959 75 L HN 0.335 nan 8.230 nan 0.000 0.451 76 A N -1.851 120.931 122.820 -0.063 0.000 2.390 76 A HA 0.082 4.403 4.320 0.002 0.000 0.232 76 A C 0.342 177.736 177.584 -0.318 0.000 1.233 76 A CA 0.006 51.967 52.037 -0.127 0.000 0.907 76 A CB -0.228 18.717 19.000 -0.092 0.000 0.967 76 A HN 0.461 nan 8.150 nan 0.000 0.512 77 H N -1.452 117.514 119.070 -0.173 0.000 2.790 77 H HA 0.285 4.842 4.556 0.002 0.000 0.232 77 H C 0.577 175.809 175.328 -0.160 0.000 1.313 77 H CA -0.601 55.347 56.048 -0.166 0.000 1.011 77 H CB 0.051 29.693 29.762 -0.199 0.000 2.105 77 H HN 0.170 nan 8.280 nan 0.000 0.580 78 L N 0.475 121.654 121.223 -0.073 0.000 2.450 78 L HA -0.076 4.266 4.340 0.002 0.000 0.224 78 L C 0.828 177.654 176.870 -0.074 0.000 1.149 78 L CA 1.582 56.363 54.840 -0.099 0.000 0.816 78 L CB 0.093 42.068 42.059 -0.141 0.000 0.932 78 L HN 0.379 nan 8.230 nan 0.000 0.449 79 D N -1.400 118.963 120.400 -0.061 0.000 2.402 79 D HA 0.104 4.745 4.640 0.002 0.000 0.216 79 D C 0.068 176.345 176.300 -0.037 0.000 1.128 79 D CA 0.204 54.174 54.000 -0.050 0.000 0.833 79 D CB 0.207 40.974 40.800 -0.055 0.000 0.971 79 D HN 0.225 nan 8.370 nan 0.000 0.503 80 N N 0.526 119.207 118.700 -0.032 0.000 2.926 80 N HA 0.041 4.782 4.740 0.002 0.000 0.201 80 N C 0.511 175.990 175.510 -0.052 0.000 1.419 80 N CA -0.008 53.021 53.050 -0.036 0.000 0.838 80 N CB -0.167 38.304 38.487 -0.026 0.000 1.534 80 N HN -0.159 nan 8.380 nan 0.000 0.569 81 L N 0.088 121.291 121.223 -0.033 0.000 2.156 81 L HA 0.032 4.373 4.340 0.002 0.000 0.208 81 L C 2.116 179.019 176.870 0.055 0.000 1.095 81 L CA 0.753 55.607 54.840 0.023 0.000 0.770 81 L CB -0.148 41.970 42.059 0.097 0.000 0.914 81 L HN 0.266 nan 8.230 nan 0.000 0.439 82 K N 0.699 121.089 120.400 -0.015 0.000 2.001 82 K HA -0.149 4.172 4.320 0.002 0.000 0.214 82 K C 2.055 178.648 176.600 -0.012 0.000 1.050 82 K CA 1.761 58.012 56.287 -0.060 0.000 0.934 82 K CB -0.765 31.593 32.500 -0.236 0.000 0.718 82 K HN 0.295 nan 8.250 nan 0.000 0.443 83 G N -1.123 107.644 108.800 -0.055 0.000 2.422 83 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 83 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 83 G C 1.383 176.195 174.900 -0.146 0.000 1.140 83 G CA 1.341 46.405 45.100 -0.060 0.000 0.775 83 G HN 0.342 nan 8.290 nan 0.000 0.545 84 T N 0.648 115.037 114.554 -0.276 0.000 2.821 84 T HA -0.016 4.336 4.350 0.002 0.000 0.267 84 T C 1.591 175.921 174.700 -0.616 0.000 1.046 84 T CA 0.683 62.431 62.100 -0.587 0.000 1.139 84 T CB -0.256 68.056 68.868 -0.926 0.000 0.871 84 T HN 0.309 nan 8.240 nan 0.000 0.454 85 F N 0.668 120.563 119.950 -0.092 0.000 2.641 85 F HA 0.510 5.039 4.527 0.002 0.000 0.302 85 F C 2.116 177.917 175.800 0.002 0.000 1.098 85 F CA -0.569 57.395 58.000 -0.061 0.000 1.318 85 F CB -0.252 38.692 39.000 -0.093 0.000 1.035 85 F HN 0.085 nan 8.300 nan 0.000 0.551 86 A N 0.372 123.273 122.820 0.136 0.000 1.873 86 A HA -0.222 4.099 4.320 0.002 0.000 0.218 86 A C 2.284 179.934 177.584 0.110 0.000 1.193 86 A CA 2.649 54.771 52.037 0.141 0.000 0.629 86 A CB -1.174 17.883 19.000 0.096 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N -0.312 114.285 114.554 0.073 0.000 2.867 87 T HA -0.068 4.283 4.350 0.002 0.000 0.268 87 T C 1.744 176.502 174.700 0.097 0.000 1.057 87 T CA 1.326 63.462 62.100 0.060 0.000 1.136 87 T CB -0.241 68.644 68.868 0.029 0.000 0.874 87 T HN 0.213 nan 8.240 nan 0.000 0.466 88 L N 1.015 122.331 121.223 0.154 0.000 2.156 88 L HA 0.118 4.459 4.340 0.002 0.000 0.208 88 L C 2.626 179.673 176.870 0.296 0.000 1.095 88 L CA 1.268 56.254 54.840 0.244 0.000 0.770 88 L CB -0.929 41.314 42.059 0.306 0.000 0.914 88 L HN 0.172 nan 8.230 nan 0.000 0.439 89 S N -0.812 115.014 115.700 0.210 0.000 2.355 89 S HA -0.179 4.292 4.470 0.002 0.000 0.222 89 S C 1.840 176.501 174.600 0.101 0.000 1.031 89 S CA 1.383 59.708 58.200 0.207 0.000 0.993 89 S CB -0.165 63.168 63.200 0.222 0.000 0.859 89 S HN 0.574 nan 8.310 nan 0.000 0.453 90 E N 0.645 120.880 120.200 0.058 0.000 2.077 90 E HA -0.167 4.184 4.350 0.002 0.000 0.193 90 E C 2.143 178.714 176.600 -0.049 0.000 0.989 90 E CA 1.311 57.703 56.400 -0.014 0.000 0.800 90 E CB -0.405 29.299 29.700 0.005 0.000 0.746 90 E HN 0.464 nan 8.360 nan 0.000 0.452 91 L N 0.958 122.183 121.223 0.002 0.000 2.012 91 L HA -0.192 4.149 4.340 0.002 0.000 0.210 91 L C 1.987 178.782 176.870 -0.125 0.000 1.073 91 L CA 2.053 56.859 54.840 -0.056 0.000 0.748 91 L CB -0.716 41.327 42.059 -0.027 0.000 0.891 91 L HN 0.053 nan 8.230 nan 0.000 0.431 92 H N -1.883 117.167 119.070 -0.033 0.000 2.389 92 H HA -0.148 4.409 4.556 0.002 0.000 0.299 92 H C 2.385 177.632 175.328 -0.136 0.000 1.081 92 H CA 1.895 57.969 56.048 0.043 0.000 1.345 92 H CB -0.405 29.571 29.762 0.357 0.000 1.393 92 H HN 0.577 nan 8.280 nan 0.000 0.520 93 C N 0.325 119.390 119.300 -0.391 0.000 2.587 93 C HA -0.088 4.373 4.460 0.002 0.000 0.282 93 C C 2.203 176.941 174.990 -0.421 0.000 1.277 93 C CA 1.057 59.630 59.018 -0.741 0.000 1.702 93 C CB -0.454 26.651 27.740 -1.057 0.000 2.113 93 C HN 0.567 nan 8.230 nan 0.000 0.490 94 D N -0.069 120.138 120.400 -0.321 0.000 2.234 94 D HA -0.029 4.612 4.640 0.002 0.000 0.205 94 D C 2.027 178.121 176.300 -0.344 0.000 0.962 94 D CA 1.134 54.999 54.000 -0.224 0.000 0.855 94 D CB -0.117 40.654 40.800 -0.049 0.000 0.951 94 D HN 0.500 nan 8.370 nan 0.000 0.500 95 K N 0.011 120.191 120.400 -0.368 0.000 2.273 95 K HA 0.284 4.605 4.320 0.002 0.000 0.206 95 K C 1.794 178.168 176.600 -0.375 0.000 1.072 95 K CA 0.602 56.709 56.287 -0.300 0.000 0.953 95 K CB 0.186 32.591 32.500 -0.159 0.000 1.043 95 K HN -0.058 nan 8.250 nan 0.000 0.477 96 A N -0.060 122.562 122.820 -0.330 0.000 2.072 96 A HA -0.003 4.318 4.320 0.002 0.000 0.216 96 A C -0.362 177.175 177.584 -0.077 0.000 1.156 96 A CA 0.588 52.513 52.037 -0.187 0.000 0.701 96 A CB -0.366 18.516 19.000 -0.197 0.000 0.816 96 A HN 0.474 nan 8.150 nan 0.000 0.458 97 H N -1.400 117.702 119.070 0.054 0.000 2.756 97 H HA -0.123 4.434 4.556 0.002 0.000 0.315 97 H C -0.602 174.843 175.328 0.195 0.000 1.210 97 H CA 0.711 56.830 56.048 0.119 0.000 1.150 97 H CB -2.419 27.411 29.762 0.114 0.000 1.463 97 H HN 0.231 nan 8.280 nan 0.000 0.427 98 V N 1.386 121.400 119.914 0.166 0.000 2.432 98 V HA 0.067 4.189 4.120 0.002 0.000 0.275 98 V C 0.964 177.055 176.094 -0.005 0.000 1.043 98 V CA -0.586 61.648 62.300 -0.109 0.000 0.925 98 V CB 1.881 33.554 31.823 -0.249 0.000 0.985 98 V HN 0.323 nan 8.190 nan 0.000 0.466 99 D N 7.106 127.498 120.400 -0.014 0.000 2.383 99 D HA 0.154 4.796 4.640 0.002 0.000 0.252 99 D C -1.578 174.431 176.300 -0.484 0.000 1.166 99 D CA -1.879 52.048 54.000 -0.121 0.000 0.879 99 D CB 1.816 42.628 40.800 0.020 0.000 1.164 99 D HN 0.207 nan 8.370 nan 0.000 0.462 100 P HA -0.155 nan 4.420 nan 0.000 0.222 100 P C 0.893 177.870 177.300 -0.539 0.000 1.142 100 P CA 0.860 63.470 63.100 -0.817 0.000 0.788 100 P CB 0.258 31.633 31.700 -0.541 0.000 0.767 101 E N 0.284 120.288 120.200 -0.326 0.000 2.153 101 E HA -0.201 4.151 4.350 0.002 0.000 0.194 101 E C 1.553 178.044 176.600 -0.181 0.000 0.988 101 E CA 1.507 57.802 56.400 -0.175 0.000 0.811 101 E CB -1.105 28.547 29.700 -0.079 0.000 0.746 101 E HN 0.279 nan 8.360 nan 0.000 0.466 102 N N -1.073 117.458 118.700 -0.281 0.000 2.149 102 N HA -0.151 4.591 4.740 0.002 0.000 0.188 102 N C 1.151 176.567 175.510 -0.156 0.000 1.019 102 N CA 1.291 54.202 53.050 -0.230 0.000 0.857 102 N CB -0.205 38.091 38.487 -0.318 0.000 0.997 102 N HN 0.157 nan 8.380 nan 0.000 0.426 103 F N 0.909 120.803 119.950 -0.093 0.000 2.186 103 F HA -0.012 4.516 4.527 0.002 0.000 0.299 103 F C 2.178 177.929 175.800 -0.082 0.000 1.090 103 F CA 0.811 58.746 58.000 -0.109 0.000 1.307 103 F CB -0.516 38.391 39.000 -0.156 0.000 1.019 103 F HN -0.058 nan 8.300 nan 0.000 0.489 104 R N -0.017 120.518 120.500 0.058 0.000 2.093 104 R HA 0.006 4.347 4.340 0.002 0.000 0.224 104 R C 2.238 178.520 176.300 -0.029 0.000 1.101 104 R CA 0.740 56.850 56.100 0.018 0.000 0.979 104 R CB -0.520 29.777 30.300 -0.006 0.000 0.877 104 R HN 0.268 nan 8.270 nan 0.000 0.441 105 L N 0.410 121.572 121.223 -0.101 0.000 2.017 105 L HA -0.197 4.144 4.340 0.002 0.000 0.208 105 L C 2.358 179.179 176.870 -0.081 0.000 1.073 105 L CA 0.978 55.687 54.840 -0.219 0.000 0.745 105 L CB -0.505 41.314 42.059 -0.401 0.000 0.894 105 L HN 0.207 nan 8.230 nan 0.000 0.432 106 L N 0.329 121.540 121.223 -0.020 0.000 2.046 106 L HA -0.091 4.250 4.340 0.002 0.000 0.208 106 L C 2.382 179.255 176.870 0.006 0.000 1.077 106 L CA 2.135 56.985 54.840 0.016 0.000 0.747 106 L CB -1.059 41.029 42.059 0.049 0.000 0.896 106 L HN 0.149 nan 8.230 nan 0.000 0.432 107 G N -0.528 108.285 108.800 0.021 0.000 2.476 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 107 G C 1.457 176.387 174.900 0.049 0.000 1.164 107 G CA 1.042 46.163 45.100 0.035 0.000 0.768 107 G HN 0.475 nan 8.290 nan 0.000 0.560 108 N N 0.201 118.933 118.700 0.052 0.000 2.142 108 N HA -0.080 4.661 4.740 0.002 0.000 0.186 108 N C 2.356 177.911 175.510 0.074 0.000 1.023 108 N CA 1.024 54.120 53.050 0.075 0.000 0.852 108 N CB -0.564 37.967 38.487 0.074 0.000 0.998 108 N HN 0.196 nan 8.380 nan 0.000 0.424 109 V N 1.610 121.564 119.914 0.067 0.000 2.287 109 V HA -0.204 3.918 4.120 0.002 0.000 0.248 109 V C 2.413 178.509 176.094 0.003 0.000 1.053 109 V CA 1.133 63.467 62.300 0.055 0.000 1.027 109 V CB -0.591 31.275 31.823 0.072 0.000 0.646 109 V HN 0.205 nan 8.190 nan 0.000 0.447 110 L N 0.277 121.487 121.223 -0.023 0.000 1.997 110 L HA -0.194 4.148 4.340 0.002 0.000 0.216 110 L C 2.386 179.214 176.870 -0.070 0.000 1.074 110 L CA 2.166 56.963 54.840 -0.072 0.000 0.763 110 L CB -0.782 41.198 42.059 -0.131 0.000 0.890 110 L HN 0.166 nan 8.230 nan 0.000 0.434 111 V N -1.135 118.779 119.914 -0.001 0.000 2.392 111 V HA -0.369 3.752 4.120 0.002 0.000 0.249 111 V C 2.642 178.684 176.094 -0.086 0.000 1.059 111 V CA 1.910 64.218 62.300 0.014 0.000 1.051 111 V CB -1.003 30.941 31.823 0.201 0.000 0.658 111 V HN 0.674 nan 8.190 nan 0.000 0.455 112 C N -0.905 118.384 119.300 -0.018 0.000 2.440 112 C HA -0.054 4.407 4.460 0.002 0.000 0.278 112 C C 2.743 177.715 174.990 -0.030 0.000 1.295 112 C CA 0.554 59.565 59.018 -0.011 0.000 1.738 112 C CB -0.718 27.029 27.740 0.011 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 0.969 120.857 119.914 -0.044 0.000 2.358 113 V HA -0.195 3.926 4.120 0.002 0.000 0.246 113 V C 2.347 178.429 176.094 -0.020 0.000 1.047 113 V CA 1.749 64.063 62.300 0.023 0.000 1.035 113 V CB -0.565 31.231 31.823 -0.045 0.000 0.658 113 V HN 0.546 nan 8.190 nan 0.000 0.452 114 L N 0.018 121.085 121.223 -0.261 0.000 2.046 114 L HA -0.157 4.184 4.340 0.002 0.000 0.208 114 L C 2.704 179.288 176.870 -0.477 0.000 1.077 114 L CA 1.582 56.173 54.840 -0.415 0.000 0.747 114 L CB -0.763 40.831 42.059 -0.775 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.807 121.639 122.820 -0.623 0.000 1.930 115 A HA -0.276 4.046 4.320 0.002 0.000 0.217 115 A C 2.112 179.721 177.584 0.041 0.000 1.175 115 A CA 1.714 53.612 52.037 -0.232 0.000 0.627 115 A CB -0.739 18.269 19.000 0.014 0.000 0.815 115 A HN 0.476 nan 8.150 nan 0.000 0.443 116 H N -0.406 118.636 119.070 -0.048 0.000 2.290 116 H HA -0.167 4.390 4.556 0.002 0.000 0.298 116 H C 1.984 177.256 175.328 -0.093 0.000 1.087 116 H CA 2.349 58.377 56.048 -0.032 0.000 1.291 116 H CB -0.448 29.320 29.762 0.011 0.000 1.369 116 H HN 0.675 nan 8.280 nan 0.000 0.492 117 H N -1.715 117.178 119.070 -0.295 0.000 2.326 117 H HA -0.086 4.471 4.556 0.002 0.000 0.301 117 H C 1.644 176.637 175.328 -0.559 0.000 1.081 117 H CA 1.466 57.207 56.048 -0.510 0.000 1.334 117 H CB -0.119 29.280 29.762 -0.605 0.000 1.385 117 H HN 0.379 nan 8.280 nan 0.000 0.504 118 F N 0.339 120.279 119.950 -0.016 0.000 2.776 118 F HA 0.143 4.671 4.527 0.002 0.000 0.300 118 F C 1.999 177.825 175.800 0.043 0.000 1.116 118 F CA 0.332 58.341 58.000 0.015 0.000 1.375 118 F CB 0.140 39.175 39.000 0.059 0.000 1.109 118 F HN 0.237 nan 8.300 nan 0.000 0.585 119 G N 2.223 111.115 108.800 0.153 0.000 2.698 119 G HA2 -0.491 3.471 3.960 0.002 0.000 0.337 119 G HA3 -0.491 3.471 3.960 0.002 0.000 0.337 119 G C 1.612 176.625 174.900 0.188 0.000 1.286 119 G CA 1.157 46.333 45.100 0.127 0.000 1.000 119 G HN 0.361 nan 8.290 nan 0.000 0.547 120 K N 0.611 121.092 120.400 0.135 0.000 2.052 120 K HA -0.256 4.065 4.320 0.002 0.000 0.215 120 K C 2.117 178.804 176.600 0.146 0.000 1.053 120 K CA 2.418 58.777 56.287 0.119 0.000 0.934 120 K CB -0.608 31.944 32.500 0.086 0.000 0.717 120 K HN 0.624 nan 8.250 nan 0.000 0.450 121 E N 0.069 120.382 120.200 0.189 0.000 2.219 121 E HA -0.130 4.221 4.350 0.002 0.000 0.198 121 E C 0.145 176.857 176.600 0.185 0.000 0.998 121 E CA 0.660 57.167 56.400 0.178 0.000 0.818 121 E CB -0.111 29.729 29.700 0.233 0.000 0.741 121 E HN 0.299 nan 8.360 nan 0.000 0.477 122 F N 1.881 121.880 119.950 0.082 0.000 2.626 122 F HA 0.097 4.625 4.527 0.002 0.000 0.353 122 F C 0.204 176.039 175.800 0.058 0.000 1.230 122 F CA -0.364 57.669 58.000 0.054 0.000 1.298 122 F CB -0.349 38.704 39.000 0.088 0.000 1.670 122 F HN -0.208 nan 8.300 nan 0.000 0.633 123 T N 1.431 115.913 114.554 -0.120 0.000 2.868 123 T HA 0.254 4.606 4.350 0.002 0.000 0.292 123 T C -1.585 172.992 174.700 -0.205 0.000 1.028 123 T CA -1.659 60.379 62.100 -0.103 0.000 1.059 123 T CB 1.420 70.256 68.868 -0.053 0.000 0.991 123 T HN 0.140 nan 8.240 nan 0.000 0.531 124 P HA -0.084 nan 4.420 nan 0.000 0.217 124 P C -1.472 175.761 177.300 -0.111 0.000 1.158 124 P CA 1.549 64.595 63.100 -0.091 0.000 0.887 124 P CB -1.129 30.551 31.700 -0.034 0.000 0.792 125 P HA -0.073 nan 4.420 nan 0.000 0.219 125 P C 1.536 178.774 177.300 -0.104 0.000 1.150 125 P CA 0.993 64.047 63.100 -0.077 0.000 0.814 125 P CB -0.382 31.285 31.700 -0.054 0.000 0.787 126 V N 0.030 119.840 119.914 -0.173 0.000 2.453 126 V HA -0.216 3.905 4.120 0.002 0.000 0.247 126 V C 2.738 178.674 176.094 -0.264 0.000 1.048 126 V CA 1.699 63.892 62.300 -0.180 0.000 1.049 126 V CB -1.244 30.457 31.823 -0.204 0.000 0.672 126 V HN 0.173 nan 8.190 nan 0.000 0.457 127 Q N 0.461 119.919 119.800 -0.570 0.000 2.124 127 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 127 Q C 2.221 178.210 176.000 -0.018 0.000 0.977 127 Q CA 2.059 57.604 55.803 -0.430 0.000 0.850 127 Q CB -0.282 28.253 28.738 -0.339 0.000 0.901 127 Q HN 0.601 nan 8.270 nan 0.000 0.429 128 A N 0.940 123.732 122.820 -0.047 0.000 1.883 128 A HA -0.148 4.174 4.320 0.002 0.000 0.217 128 A C 2.319 179.909 177.584 0.009 0.000 1.186 128 A CA 1.867 53.903 52.037 -0.002 0.000 0.624 128 A CB -1.073 17.915 19.000 -0.020 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.444 129 A N -1.933 120.878 122.820 -0.016 0.000 1.930 129 A HA -0.044 4.277 4.320 0.002 0.000 0.217 129 A C 2.081 179.606 177.584 -0.098 0.000 1.175 129 A CA 1.469 53.463 52.037 -0.073 0.000 0.627 129 A CB -0.721 18.211 19.000 -0.113 0.000 0.815 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.197 120.520 120.300 0.040 0.000 2.293 130 Y HA -0.172 4.379 4.550 0.002 0.000 0.291 130 Y C 2.798 178.773 175.900 0.124 0.000 1.137 130 Y CA 1.690 59.868 58.100 0.131 0.000 1.202 130 Y CB 0.013 38.646 38.460 0.289 0.000 0.990 130 Y HN 0.324 nan 8.280 nan 0.000 0.537 131 Q N 0.391 120.320 119.800 0.214 0.000 2.119 131 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 131 Q C 1.921 177.975 176.000 0.089 0.000 0.972 131 Q CA 1.285 57.179 55.803 0.152 0.000 0.847 131 Q CB -0.232 28.575 28.738 0.115 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.082 120.509 120.400 0.045 0.000 2.155 132 K HA -0.035 4.286 4.320 0.002 0.000 0.203 132 K C 2.186 178.783 176.600 -0.005 0.000 1.052 132 K CA 0.865 57.160 56.287 0.012 0.000 0.948 132 K CB 0.102 32.592 32.500 -0.017 0.000 0.728 132 K HN -0.003 nan 8.250 nan 0.000 0.448 133 V N 1.565 121.463 119.914 -0.027 0.000 2.323 133 V HA -0.208 3.914 4.120 0.002 0.000 0.244 133 V C 2.461 178.582 176.094 0.045 0.000 1.041 133 V CA 1.727 63.995 62.300 -0.053 0.000 1.025 133 V CB -0.515 31.207 31.823 -0.168 0.000 0.656 133 V HN 0.194 nan 8.190 nan 0.000 0.451 134 V N -0.243 119.760 119.914 0.148 0.000 2.343 134 V HA -0.185 3.936 4.120 0.002 0.000 0.247 134 V C 2.506 178.655 176.094 0.092 0.000 1.051 134 V CA 2.029 64.439 62.300 0.182 0.000 1.036 134 V CB -1.513 30.425 31.823 0.192 0.000 0.654 134 V HN 0.383 nan 8.190 nan 0.000 0.451 135 A N 1.461 124.322 122.820 0.067 0.000 1.877 135 A HA 0.032 4.353 4.320 0.002 0.000 0.216 135 A C 2.458 180.053 177.584 0.018 0.000 1.186 135 A CA 2.197 54.260 52.037 0.042 0.000 0.620 135 A CB -1.642 17.381 19.000 0.039 0.000 0.822 135 A HN 0.743 nan 8.150 nan 0.000 0.443 136 G N -0.477 108.327 108.800 0.006 0.000 2.446 136 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 136 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 136 G C 1.548 176.425 174.900 -0.037 0.000 1.168 136 G CA 1.384 46.475 45.100 -0.015 0.000 0.771 136 G HN 0.328 nan 8.290 nan 0.000 0.551 137 V N 1.637 121.514 119.914 -0.062 0.000 2.255 137 V HA -0.176 3.945 4.120 0.002 0.000 0.247 137 V C 3.371 179.321 176.094 -0.240 0.000 1.051 137 V CA 2.210 64.400 62.300 -0.183 0.000 1.018 137 V CB -1.000 30.733 31.823 -0.150 0.000 0.641 137 V HN 0.504 nan 8.190 nan 0.000 0.445 138 A N -0.051 122.705 122.820 -0.107 0.000 1.908 138 A HA -0.271 4.050 4.320 0.002 0.000 0.218 138 A C 2.131 179.706 177.584 -0.015 0.000 1.181 138 A CA 2.170 54.184 52.037 -0.039 0.000 0.627 138 A CB -0.731 18.313 19.000 0.074 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.445 139 N N 0.061 118.757 118.700 -0.006 0.000 2.120 139 N HA -0.128 4.613 4.740 0.002 0.000 0.188 139 N C 2.030 177.568 175.510 0.046 0.000 1.024 139 N CA 1.440 54.506 53.050 0.027 0.000 0.852 139 N CB -0.349 38.151 38.487 0.022 0.000 1.003 139 N HN 0.470 nan 8.380 nan 0.000 0.424 140 A N 1.579 124.399 122.820 -0.000 0.000 1.877 140 A HA -0.081 4.241 4.320 0.002 0.000 0.216 140 A C 2.369 179.998 177.584 0.074 0.000 1.186 140 A CA 0.930 53.001 52.037 0.057 0.000 0.620 140 A CB -0.823 18.248 19.000 0.119 0.000 0.822 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 L N -1.067 120.061 121.223 -0.158 0.000 2.131 141 L HA -0.170 4.171 4.340 0.002 0.000 0.210 141 L C 2.768 179.698 176.870 0.100 0.000 1.092 141 L CA 0.996 55.671 54.840 -0.275 0.000 0.759 141 L CB -0.221 41.236 42.059 -1.004 0.000 0.903 141 L HN 0.464 nan 8.230 nan 0.000 0.435 142 A N -2.094 120.825 122.820 0.164 0.000 2.195 142 A HA -0.145 4.176 4.320 0.002 0.000 0.210 142 A C 2.081 179.849 177.584 0.308 0.000 1.165 142 A CA 0.231 52.380 52.037 0.186 0.000 0.806 142 A CB -0.706 18.301 19.000 0.013 0.000 0.847 142 A HN 0.500 nan 8.150 nan 0.000 0.482 143 H N 0.792 119.976 119.070 0.191 0.000 2.353 143 H HA -0.102 4.455 4.556 0.002 0.000 0.298 143 H C 0.655 176.106 175.328 0.204 0.000 1.103 143 H CA 1.714 57.858 56.048 0.159 0.000 1.293 143 H CB 0.156 29.982 29.762 0.107 0.000 1.372 143 H HN 0.240 nan 8.280 nan 0.000 0.501 144 K N 0.541 120.952 120.400 0.019 0.000 2.417 144 K HA 0.010 4.331 4.320 0.002 0.000 0.196 144 K C -0.252 176.443 176.600 0.159 0.000 1.023 144 K CA -0.174 56.093 56.287 -0.033 0.000 1.122 144 K CB -0.250 32.247 32.500 -0.006 0.000 0.850 144 K HN 0.336 nan 8.250 nan 0.000 0.521 145 Y N 1.632 121.983 120.300 0.086 0.000 2.497 145 Y HA -0.047 4.505 4.550 0.002 0.000 0.334 145 Y C 1.150 177.120 175.900 0.117 0.000 1.199 145 Y CA 0.198 58.350 58.100 0.087 0.000 1.425 145 Y CB 0.449 38.940 38.460 0.053 0.000 1.291 145 Y HN 0.289 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.137 119.070 0.111 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496