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 1y0t_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 H N 1.553 120.595 119.070 -0.047 0.000 2.476 2 H HA 0.572 5.129 4.556 0.002 0.000 0.256 2 H C -1.463 173.838 175.328 -0.045 0.000 1.321 2 H CA -0.031 55.993 56.048 -0.040 0.000 1.056 2 H CB 0.226 29.970 29.762 -0.030 0.000 1.643 2 H HN 0.362 nan 8.280 nan 0.000 0.541 3 L N 1.595 122.660 121.223 -0.264 0.000 2.309 3 L HA 0.227 4.568 4.340 0.002 0.000 0.282 3 L C 0.614 177.304 176.870 -0.300 0.000 1.036 3 L CA -0.553 54.127 54.840 -0.267 0.000 0.806 3 L CB 1.911 43.864 42.059 -0.176 0.000 1.220 3 L HN 0.233 nan 8.230 nan 0.000 0.429 4 T N 4.229 118.616 114.554 -0.278 0.000 2.907 4 T HA 0.121 4.472 4.350 0.002 0.000 0.298 4 T C -1.541 173.079 174.700 -0.134 0.000 1.017 4 T CA -1.046 60.934 62.100 -0.200 0.000 1.118 4 T CB 1.290 70.062 68.868 -0.160 0.000 0.948 4 T HN 0.439 nan 8.240 nan 0.000 0.531 5 P HA -0.151 nan 4.420 nan 0.000 0.217 5 P C 1.009 178.267 177.300 -0.070 0.000 1.151 5 P CA 1.259 64.312 63.100 -0.077 0.000 0.849 5 P CB 0.293 31.958 31.700 -0.058 0.000 0.787 6 E N -0.077 120.083 120.200 -0.067 0.000 2.106 6 E HA -0.141 4.210 4.350 0.002 0.000 0.192 6 E C 2.059 178.620 176.600 -0.065 0.000 0.984 6 E CA 1.036 57.403 56.400 -0.055 0.000 0.806 6 E CB -0.697 28.975 29.700 -0.047 0.000 0.750 6 E HN 0.448 nan 8.360 nan 0.000 0.458 7 E N 0.655 120.802 120.200 -0.089 0.000 2.107 7 E HA -0.106 4.246 4.350 0.002 0.000 0.191 7 E C 1.828 178.355 176.600 -0.121 0.000 0.982 7 E CA 0.715 57.053 56.400 -0.104 0.000 0.809 7 E CB -0.006 29.618 29.700 -0.127 0.000 0.756 7 E HN 0.191 nan 8.360 nan 0.000 0.459 8 K N 0.808 121.136 120.400 -0.120 0.000 2.026 8 K HA -0.124 4.197 4.320 0.002 0.000 0.208 8 K C 2.516 179.062 176.600 -0.090 0.000 1.048 8 K CA 1.578 57.792 56.287 -0.122 0.000 0.929 8 K CB -0.296 32.139 32.500 -0.107 0.000 0.713 8 K HN 0.061 nan 8.250 nan 0.000 0.439 9 S N 1.080 116.743 115.700 -0.062 0.000 2.402 9 S HA -0.077 4.395 4.470 0.002 0.000 0.229 9 S C 2.280 176.874 174.600 -0.010 0.000 1.021 9 S CA 0.939 59.120 58.200 -0.031 0.000 0.974 9 S CB -0.128 63.057 63.200 -0.025 0.000 0.800 9 S HN 0.295 nan 8.310 nan 0.000 0.484 10 A N 1.405 124.214 122.820 -0.018 0.000 1.898 10 A HA 0.136 4.457 4.320 0.002 0.000 0.216 10 A C 2.412 180.042 177.584 0.076 0.000 1.181 10 A CA 1.474 53.523 52.037 0.020 0.000 0.620 10 A CB -1.131 17.873 19.000 0.007 0.000 0.819 10 A HN 0.450 nan 8.150 nan 0.000 0.442 11 V N -0.631 119.259 119.914 -0.041 0.000 2.220 11 V HA -0.263 3.858 4.120 0.002 0.000 0.246 11 V C 2.734 178.892 176.094 0.107 0.000 1.049 11 V CA 2.611 64.807 62.300 -0.173 0.000 1.003 11 V CB -1.299 30.237 31.823 -0.478 0.000 0.634 11 V HN 0.585 nan 8.190 nan 0.000 0.444 12 T N -0.065 114.509 114.554 0.034 0.000 2.653 12 T HA -0.263 4.088 4.350 0.002 0.000 0.268 12 T C 1.909 176.709 174.700 0.168 0.000 1.035 12 T CA 2.021 64.176 62.100 0.092 0.000 1.154 12 T CB -0.413 68.462 68.868 0.011 0.000 0.862 12 T HN 0.587 nan 8.240 nan 0.000 0.441 13 A N 0.893 123.784 122.820 0.119 0.000 1.969 13 A HA 0.085 4.406 4.320 0.002 0.000 0.218 13 A C 2.234 179.878 177.584 0.100 0.000 1.169 13 A CA 0.877 52.972 52.037 0.098 0.000 0.635 13 A CB -0.524 18.510 19.000 0.057 0.000 0.810 13 A HN 0.459 nan 8.150 nan 0.000 0.445 14 L N -1.375 119.931 121.223 0.138 0.000 2.095 14 L HA -0.055 4.286 4.340 0.002 0.000 0.204 14 L C 2.143 179.043 176.870 0.051 0.000 1.080 14 L CA 1.477 56.300 54.840 -0.028 0.000 0.759 14 L CB -1.015 41.037 42.059 -0.012 0.000 0.914 14 L HN 0.755 nan 8.230 nan 0.000 0.439 15 W N 1.167 122.527 121.300 0.099 0.000 2.342 15 W HA -0.204 4.457 4.660 0.002 0.000 0.297 15 W C 1.926 178.513 176.519 0.113 0.000 1.213 15 W CA 1.456 58.892 57.345 0.152 0.000 1.251 15 W CB -0.260 29.324 29.460 0.207 0.000 1.136 15 W HN 0.345 nan 8.180 nan 0.000 0.526 16 G N 0.539 109.443 108.800 0.173 0.000 2.450 16 G HA2 -0.290 3.672 3.960 0.002 0.000 0.220 16 G HA3 -0.290 3.672 3.960 0.002 0.000 0.220 16 G C 1.459 176.370 174.900 0.018 0.000 1.130 16 G CA 0.768 45.919 45.100 0.085 0.000 0.760 16 G HN 0.255 nan 8.290 nan 0.000 0.557 17 K N -0.233 120.188 120.400 0.034 0.000 2.444 17 K HA 0.225 4.546 4.320 0.002 0.000 0.193 17 K C -0.013 176.662 176.600 0.125 0.000 1.024 17 K CA -0.310 56.047 56.287 0.117 0.000 1.077 17 K CB 0.813 33.474 32.500 0.268 0.000 0.833 17 K HN 0.140 nan 8.250 nan 0.000 0.517 18 V N 2.451 122.304 119.914 -0.103 0.000 2.509 18 V HA 0.050 4.171 4.120 0.002 0.000 0.284 18 V C 0.144 176.068 176.094 -0.284 0.000 1.047 18 V CA -0.927 61.209 62.300 -0.273 0.000 0.952 18 V CB 1.274 32.610 31.823 -0.812 0.000 0.988 18 V HN 0.220 nan 8.190 nan 0.000 0.469 19 N N 4.093 122.658 118.700 -0.225 0.000 2.469 19 N HA 0.132 4.874 4.740 0.002 0.000 0.239 19 N C 0.677 176.072 175.510 -0.191 0.000 1.053 19 N CA -0.056 52.896 53.050 -0.163 0.000 0.937 19 N CB 1.649 40.071 38.487 -0.110 0.000 1.163 19 N HN 0.394 nan 8.380 nan 0.000 0.509 20 V N 3.174 122.990 119.914 -0.164 0.000 2.594 20 V HA -0.210 3.912 4.120 0.002 0.000 0.253 20 V C 1.277 177.337 176.094 -0.057 0.000 1.069 20 V CA 1.537 63.776 62.300 -0.101 0.000 1.082 20 V CB -0.363 31.462 31.823 0.003 0.000 0.680 20 V HN 0.559 nan 8.190 nan 0.000 0.469 21 D N 0.115 120.485 120.400 -0.049 0.000 2.078 21 D HA -0.159 4.482 4.640 0.002 0.000 0.193 21 D C 2.268 178.547 176.300 -0.036 0.000 0.990 21 D CA 1.550 55.532 54.000 -0.030 0.000 0.827 21 D CB -0.164 40.622 40.800 -0.023 0.000 0.975 21 D HN 0.526 nan 8.370 nan 0.000 0.451 22 E N 0.035 120.205 120.200 -0.049 0.000 2.046 22 E HA -0.075 4.276 4.350 0.002 0.000 0.190 22 E C 2.277 178.842 176.600 -0.059 0.000 0.982 22 E CA 0.575 56.956 56.400 -0.033 0.000 0.800 22 E CB 0.072 29.768 29.700 -0.007 0.000 0.756 22 E HN 0.080 nan 8.360 nan 0.000 0.449 23 V N 1.052 120.875 119.914 -0.151 0.000 2.427 23 V HA -0.161 3.960 4.120 0.002 0.000 0.248 23 V C 2.328 178.352 176.094 -0.117 0.000 1.051 23 V CA 1.877 64.043 62.300 -0.224 0.000 1.048 23 V CB -0.895 30.710 31.823 -0.364 0.000 0.666 23 V HN 0.378 nan 8.190 nan 0.000 0.456 24 G N 0.295 109.050 108.800 -0.075 0.000 2.421 24 G HA2 -0.139 3.822 3.960 0.002 0.000 0.216 24 G HA3 -0.139 3.822 3.960 0.002 0.000 0.216 24 G C 1.638 176.517 174.900 -0.035 0.000 1.171 24 G CA 0.916 45.991 45.100 -0.042 0.000 0.775 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.096 108.881 108.800 -0.025 0.000 2.418 25 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 25 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 25 G C 1.579 176.473 174.900 -0.010 0.000 1.158 25 G CA 1.083 46.176 45.100 -0.012 0.000 0.771 25 G HN 0.487 nan 8.290 nan 0.000 0.545 26 E N 0.240 120.436 120.200 -0.007 0.000 2.072 26 E HA -0.037 4.314 4.350 0.002 0.000 0.191 26 E C 2.901 179.495 176.600 -0.009 0.000 0.985 26 E CA 0.743 57.148 56.400 0.008 0.000 0.801 26 E CB -0.116 29.622 29.700 0.063 0.000 0.750 26 E HN 0.355 nan 8.360 nan 0.000 0.452 27 A N 1.026 123.830 122.820 -0.028 0.000 1.858 27 A HA -0.183 4.139 4.320 0.002 0.000 0.216 27 A C 2.124 179.697 177.584 -0.019 0.000 1.190 27 A CA 1.137 53.154 52.037 -0.033 0.000 0.617 27 A CB -0.672 18.290 19.000 -0.063 0.000 0.827 27 A HN 0.295 nan 8.150 nan 0.000 0.443 28 L N -0.078 121.132 121.223 -0.022 0.000 2.046 28 L HA -0.012 4.329 4.340 0.002 0.000 0.208 28 L C 2.466 179.318 176.870 -0.030 0.000 1.077 28 L CA 2.144 56.971 54.840 -0.021 0.000 0.747 28 L CB -0.824 41.217 42.059 -0.029 0.000 0.896 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 G N -1.117 107.668 108.800 -0.026 0.000 2.402 29 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 29 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 29 G C 1.751 176.632 174.900 -0.031 0.000 1.162 29 G CA 0.658 45.743 45.100 -0.025 0.000 0.777 29 G HN 0.335 nan 8.290 nan 0.000 0.539 30 R N -0.579 119.903 120.500 -0.030 0.000 2.096 30 R HA -0.002 4.339 4.340 0.002 0.000 0.235 30 R C 2.497 178.772 176.300 -0.042 0.000 1.127 30 R CA 1.069 57.140 56.100 -0.047 0.000 0.968 30 R CB -0.494 29.778 30.300 -0.047 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.143 122.370 121.223 0.007 0.000 1.989 31 L HA -0.192 4.149 4.340 0.002 0.000 0.211 31 L C 1.964 178.841 176.870 0.013 0.000 1.071 31 L CA 1.742 56.624 54.840 0.069 0.000 0.749 31 L CB -0.322 41.782 42.059 0.075 0.000 0.890 31 L HN 0.157 nan 8.230 nan 0.000 0.431 32 L N -1.647 119.571 121.223 -0.010 0.000 2.191 32 L HA -0.174 4.167 4.340 0.002 0.000 0.212 32 L C 2.244 179.078 176.870 -0.059 0.000 1.103 32 L CA 0.734 55.565 54.840 -0.015 0.000 0.769 32 L CB -0.532 41.524 42.059 -0.005 0.000 0.908 32 L HN 0.209 nan 8.230 nan 0.000 0.438 33 V N -1.299 118.564 119.914 -0.086 0.000 2.426 33 V HA -0.112 4.009 4.120 0.002 0.000 0.242 33 V C 2.283 178.258 176.094 -0.198 0.000 1.036 33 V CA 0.826 63.060 62.300 -0.110 0.000 1.044 33 V CB 0.443 32.213 31.823 -0.087 0.000 0.688 33 V HN 0.121 nan 8.190 nan 0.000 0.462 34 V N -1.185 118.541 119.914 -0.313 0.000 2.379 34 V HA -0.130 3.992 4.120 0.002 0.000 0.245 34 V C 0.896 176.458 176.094 -0.887 0.000 1.044 34 V CA 1.409 63.346 62.300 -0.605 0.000 1.036 34 V CB -0.585 30.782 31.823 -0.760 0.000 0.664 34 V HN 0.612 nan 8.190 nan 0.000 0.453 35 Y N 0.335 120.396 120.300 -0.398 0.000 2.836 35 Y HA 0.392 4.943 4.550 0.002 0.000 0.359 35 Y C -1.591 173.830 175.900 -0.798 0.000 1.060 35 Y CA -3.020 54.508 58.100 -0.952 0.000 1.161 35 Y CB 0.031 37.779 38.460 -1.187 0.000 1.225 35 Y HN 0.168 nan 8.280 nan 0.000 0.621 36 P HA -0.241 nan 4.420 nan 0.000 0.218 36 P C 1.196 178.510 177.300 0.024 0.000 1.146 36 P CA 1.884 64.947 63.100 -0.062 0.000 0.820 36 P CB -0.084 31.651 31.700 0.058 0.000 0.778 37 W N 0.716 122.069 121.300 0.088 0.000 2.525 37 W HA -0.067 4.594 4.660 0.002 0.000 0.259 37 W C 1.615 178.157 176.519 0.038 0.000 1.253 37 W CA 1.410 58.778 57.345 0.038 0.000 1.262 37 W CB -2.444 27.032 29.460 0.026 0.000 1.122 37 W HN -0.039 nan 8.180 nan 0.000 0.607 38 T N -1.420 113.062 114.554 -0.120 0.000 3.051 38 T HA -0.142 4.210 4.350 0.002 0.000 0.269 38 T C 1.439 176.267 174.700 0.213 0.000 1.127 38 T CA 1.334 63.498 62.100 0.106 0.000 1.107 38 T CB -0.513 68.400 68.868 0.074 0.000 0.898 38 T HN 0.481 nan 8.240 nan 0.000 0.517 39 Q N 1.069 120.939 119.800 0.117 0.000 2.436 39 Q HA -0.014 4.328 4.340 0.002 0.000 0.209 39 Q C 2.455 178.436 176.000 -0.033 0.000 0.965 39 Q CA 0.720 56.609 55.803 0.144 0.000 0.910 39 Q CB -0.318 28.474 28.738 0.089 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.491 40 R N 0.094 120.469 120.500 -0.208 0.000 2.200 40 R HA -0.137 4.204 4.340 0.002 0.000 0.234 40 R C 0.809 176.745 176.300 -0.607 0.000 1.127 40 R CA 1.377 57.223 56.100 -0.424 0.000 0.989 40 R CB -0.330 29.615 30.300 -0.591 0.000 0.869 40 R HN 0.233 nan 8.270 nan 0.000 0.459 41 F N -0.413 119.262 119.950 -0.459 0.000 2.749 41 F HA 0.287 4.815 4.527 0.002 0.000 0.300 41 F C 0.346 175.522 175.800 -1.039 0.000 1.103 41 F CA -0.231 57.291 58.000 -0.795 0.000 1.342 41 F CB 0.439 38.791 39.000 -1.080 0.000 1.098 41 F HN -0.138 nan 8.300 nan 0.000 0.586 42 F N -0.003 119.812 119.950 -0.224 0.000 2.739 42 F HA 0.301 4.829 4.527 0.002 0.000 0.345 42 F C 1.213 176.836 175.800 -0.295 0.000 1.373 42 F CA -0.470 57.169 58.000 -0.602 0.000 1.160 42 F CB 0.072 38.531 39.000 -0.901 0.000 1.137 42 F HN -0.145 nan 8.300 nan 0.000 0.524 43 E N 0.171 120.352 120.200 -0.032 0.000 2.158 43 E HA -0.117 4.234 4.350 0.002 0.000 0.191 43 E C 2.177 178.849 176.600 0.119 0.000 0.982 43 E CA 1.271 57.692 56.400 0.035 0.000 0.823 43 E CB -0.094 29.606 29.700 0.001 0.000 0.766 43 E HN 0.440 nan 8.360 nan 0.000 0.468 44 S N -0.162 115.643 115.700 0.176 0.000 2.555 44 S HA 0.022 4.493 4.470 0.002 0.000 0.230 44 S C 1.772 176.615 174.600 0.405 0.000 0.978 44 S CA 0.174 58.526 58.200 0.254 0.000 0.934 44 S CB -0.671 62.674 63.200 0.242 0.000 0.766 44 S HN 0.196 nan 8.310 nan 0.000 0.533 45 F N 2.063 122.070 119.950 0.094 0.000 2.456 45 F HA 0.306 4.835 4.527 0.002 0.000 0.298 45 F C 2.031 177.861 175.800 0.049 0.000 1.104 45 F CA 0.120 58.164 58.000 0.073 0.000 1.435 45 F CB 0.007 39.055 39.000 0.080 0.000 1.078 45 F HN 0.595 nan 8.300 nan 0.000 0.546 46 G N 0.422 109.366 108.800 0.238 0.000 2.395 46 G HA2 -0.230 3.731 3.960 0.002 0.000 0.201 46 G HA3 -0.230 3.731 3.960 0.002 0.000 0.201 46 G C -1.478 173.488 174.900 0.109 0.000 1.206 46 G CA -0.388 44.794 45.100 0.136 0.000 1.210 46 G HN 0.123 nan 8.290 nan 0.000 0.557 47 D N 1.225 121.674 120.400 0.082 0.000 2.336 47 D HA 0.548 5.189 4.640 0.002 0.000 0.249 47 D C 0.957 177.294 176.300 0.062 0.000 1.213 47 D CA -0.115 53.920 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 0.491 nan 8.370 nan 0.000 0.483 48 L N 2.947 124.205 121.223 0.057 0.000 3.289 48 L HA 0.216 4.558 4.340 0.002 0.000 0.291 48 L C 1.454 178.344 176.870 0.032 0.000 1.279 48 L CA -0.303 54.566 54.840 0.049 0.000 1.025 48 L CB 0.423 42.521 42.059 0.065 0.000 1.413 48 L HN 0.235 nan 8.230 nan 0.000 0.593 49 S N -0.211 115.506 115.700 0.028 0.000 2.447 49 S HA -0.028 4.444 4.470 0.002 0.000 0.233 49 S C 1.024 175.631 174.600 0.012 0.000 1.006 49 S CA 1.274 59.486 58.200 0.020 0.000 0.957 49 S CB -0.158 63.053 63.200 0.019 0.000 0.773 49 S HN 0.690 nan 8.310 nan 0.000 0.507 50 T N -2.692 111.867 114.554 0.009 0.000 2.883 50 T HA 0.435 4.787 4.350 0.002 0.000 0.301 50 T C -2.829 171.868 174.700 -0.004 0.000 1.158 50 T CA -1.857 60.243 62.100 0.000 0.000 1.007 50 T CB 1.719 70.587 68.868 0.001 0.000 1.186 50 T HN -0.326 nan 8.240 nan 0.000 0.499 51 P HA -0.165 nan 4.420 nan 0.000 0.214 51 P C 1.182 178.473 177.300 -0.014 0.000 1.169 51 P CA 1.555 64.642 63.100 -0.022 0.000 0.908 51 P CB -0.054 31.628 31.700 -0.030 0.000 0.791 52 D N -0.286 120.108 120.400 -0.011 0.000 2.116 52 D HA -0.201 4.440 4.640 0.002 0.000 0.193 52 D C 1.896 178.196 176.300 -0.000 0.000 0.998 52 D CA 1.854 55.850 54.000 -0.007 0.000 0.836 52 D CB -0.917 39.879 40.800 -0.007 0.000 0.951 52 D HN 0.159 nan 8.370 nan 0.000 0.449 53 A N 0.765 123.588 122.820 0.005 0.000 2.067 53 A HA -0.030 4.292 4.320 0.002 0.000 0.219 53 A C 2.543 180.140 177.584 0.021 0.000 1.158 53 A CA 0.788 52.833 52.037 0.014 0.000 0.661 53 A CB -0.360 18.651 19.000 0.019 0.000 0.801 53 A HN 0.159 nan 8.150 nan 0.000 0.452 54 V N -0.339 119.584 119.914 0.015 0.000 2.331 54 V HA -0.168 3.953 4.120 0.002 0.000 0.242 54 V C 2.539 178.641 176.094 0.012 0.000 1.034 54 V CA 1.632 63.943 62.300 0.019 0.000 1.027 54 V CB -0.565 31.262 31.823 0.006 0.000 0.667 54 V HN 0.465 nan 8.190 nan 0.000 0.457 55 M N 0.765 120.366 119.600 0.000 0.000 2.202 55 M HA -0.062 4.420 4.480 0.002 0.000 0.262 55 M C 2.124 178.424 176.300 0.001 0.000 1.063 55 M CA 1.941 57.239 55.300 -0.003 0.000 1.097 55 M CB -1.706 30.887 32.600 -0.011 0.000 1.382 55 M HN 0.443 nan 8.290 nan 0.000 0.413 56 G N -0.101 108.700 108.800 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 0.778 175.681 174.900 0.005 0.000 1.140 56 G CA -0.223 44.878 45.100 0.002 0.000 0.800 56 G HN 0.429 nan 8.290 nan 0.000 0.533 57 N N 1.783 120.492 118.700 0.015 0.000 2.429 57 N HA 0.044 4.785 4.740 0.002 0.000 0.271 57 N C -1.025 174.486 175.510 0.001 0.000 1.272 57 N CA -1.307 51.756 53.050 0.021 0.000 0.921 57 N CB 1.843 40.365 38.487 0.058 0.000 1.128 57 N HN 0.043 nan 8.380 nan 0.000 0.481 58 P HA -0.131 nan 4.420 nan 0.000 0.218 58 P C 0.852 178.098 177.300 -0.090 0.000 1.149 58 P CA 1.200 64.275 63.100 -0.043 0.000 0.817 58 P CB 0.458 32.132 31.700 -0.044 0.000 0.785 59 K N -0.303 120.003 120.400 -0.156 0.000 2.097 59 K HA -0.043 4.278 4.320 0.002 0.000 0.205 59 K C 2.097 178.509 176.600 -0.314 0.000 1.050 59 K CA 0.874 56.914 56.287 -0.410 0.000 0.938 59 K CB -0.425 31.614 32.500 -0.769 0.000 0.718 59 K HN -0.019 nan 8.250 nan 0.000 0.442 60 V N 1.376 121.283 119.914 -0.013 0.000 2.307 60 V HA -0.244 3.877 4.120 0.002 0.000 0.245 60 V C 1.889 178.024 176.094 0.067 0.000 1.045 60 V CA 1.730 64.116 62.300 0.143 0.000 1.024 60 V CB -0.246 31.646 31.823 0.114 0.000 0.651 60 V HN 0.250 nan 8.190 nan 0.000 0.449 61 K N 0.415 120.825 120.400 0.017 0.000 2.097 61 K HA -0.083 4.238 4.320 0.002 0.000 0.206 61 K C 2.153 178.758 176.600 0.008 0.000 1.049 61 K CA 1.537 57.828 56.287 0.006 0.000 0.933 61 K CB -0.460 32.036 32.500 -0.006 0.000 0.717 61 K HN 0.479 nan 8.250 nan 0.000 0.442 62 A N 0.044 122.863 122.820 -0.002 0.000 2.016 62 A HA -0.141 4.181 4.320 0.002 0.000 0.217 62 A C 1.899 179.520 177.584 0.060 0.000 1.162 62 A CA 1.396 53.436 52.037 0.005 0.000 0.662 62 A CB -0.538 18.444 19.000 -0.030 0.000 0.812 62 A HN 0.361 nan 8.150 nan 0.000 0.450 63 H N -0.257 118.813 119.070 -0.001 0.000 2.395 63 H HA 0.063 4.620 4.556 0.002 0.000 0.299 63 H C 2.104 177.480 175.328 0.079 0.000 1.070 63 H CA 1.504 57.606 56.048 0.090 0.000 1.356 63 H CB -0.440 29.467 29.762 0.241 0.000 1.401 63 H HN 0.314 nan 8.280 nan 0.000 0.524 64 G N 0.561 109.361 108.800 0.000 0.000 2.422 64 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 64 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 64 G C 1.725 176.598 174.900 -0.045 0.000 1.146 64 G CA 0.639 45.710 45.100 -0.049 0.000 0.769 64 G HN 0.357 nan 8.290 nan 0.000 0.547 65 K N 0.491 120.881 120.400 -0.017 0.000 2.155 65 K HA -0.002 4.319 4.320 0.002 0.000 0.203 65 K C 2.383 178.995 176.600 0.020 0.000 1.052 65 K CA 1.123 57.414 56.287 0.007 0.000 0.948 65 K CB -0.129 32.378 32.500 0.012 0.000 0.728 65 K HN 0.295 nan 8.250 nan 0.000 0.448 66 K N 0.302 120.698 120.400 -0.006 0.000 2.062 66 K HA -0.065 4.256 4.320 0.002 0.000 0.205 66 K C 1.960 178.565 176.600 0.007 0.000 1.051 66 K CA 0.871 57.165 56.287 0.011 0.000 0.941 66 K CB 0.134 32.647 32.500 0.021 0.000 0.719 66 K HN -0.089 nan 8.250 nan 0.000 0.440 67 V N 1.442 121.304 119.914 -0.088 0.000 2.270 67 V HA -0.239 3.882 4.120 0.002 0.000 0.245 67 V C 2.263 178.411 176.094 0.090 0.000 1.043 67 V CA 1.377 63.656 62.300 -0.035 0.000 1.014 67 V CB -0.318 31.414 31.823 -0.153 0.000 0.645 67 V HN 0.397 nan 8.190 nan 0.000 0.447 68 L N 0.294 121.571 121.223 0.089 0.000 2.201 68 L HA -0.077 4.264 4.340 0.002 0.000 0.212 68 L C 2.453 179.519 176.870 0.326 0.000 1.105 68 L CA 1.888 56.852 54.840 0.207 0.000 0.775 68 L CB -1.527 40.612 42.059 0.134 0.000 0.913 68 L HN 0.493 nan 8.230 nan 0.000 0.440 69 G N -0.263 108.665 108.800 0.212 0.000 2.484 69 G HA2 -0.284 3.678 3.960 0.002 0.000 0.215 69 G HA3 -0.284 3.678 3.960 0.002 0.000 0.215 69 G C 1.751 176.789 174.900 0.231 0.000 1.219 69 G CA 0.949 46.172 45.100 0.204 0.000 0.791 69 G HN 0.464 nan 8.290 nan 0.000 0.550 70 A N 0.263 123.209 122.820 0.210 0.000 1.917 70 A HA -0.056 4.265 4.320 0.002 0.000 0.219 70 A C 2.220 180.003 177.584 0.332 0.000 1.182 70 A CA 1.884 54.062 52.037 0.234 0.000 0.633 70 A CB -0.619 18.529 19.000 0.248 0.000 0.819 70 A HN 0.491 nan 8.150 nan 0.000 0.448 71 F N 0.487 120.545 119.950 0.179 0.000 2.075 71 F HA -0.144 4.384 4.527 0.002 0.000 0.297 71 F C 2.690 178.550 175.800 0.100 0.000 1.113 71 F CA 1.932 60.017 58.000 0.141 0.000 1.218 71 F CB -0.500 38.533 39.000 0.054 0.000 0.984 71 F HN 0.210 nan 8.300 nan 0.000 0.472 72 S N 0.163 116.100 115.700 0.396 0.000 2.374 72 S HA -0.246 4.226 4.470 0.002 0.000 0.227 72 S C 1.643 176.304 174.600 0.101 0.000 1.037 72 S CA 1.955 60.350 58.200 0.324 0.000 1.024 72 S CB -0.606 62.962 63.200 0.613 0.000 0.861 72 S HN 0.519 nan 8.310 nan 0.000 0.456 73 D N 0.258 120.719 120.400 0.103 0.000 2.219 73 D HA 0.025 4.666 4.640 0.002 0.000 0.205 73 D C 1.976 178.263 176.300 -0.021 0.000 0.970 73 D CA 1.008 55.038 54.000 0.050 0.000 0.851 73 D CB -0.865 39.953 40.800 0.029 0.000 0.943 73 D HN 0.519 nan 8.370 nan 0.000 0.488 74 G N 0.502 109.234 108.800 -0.114 0.000 2.471 74 G HA2 -0.135 3.826 3.960 0.002 0.000 0.219 74 G HA3 -0.135 3.826 3.960 0.002 0.000 0.219 74 G C 1.537 176.335 174.900 -0.169 0.000 1.125 74 G CA -0.021 44.959 45.100 -0.201 0.000 0.775 74 G HN 0.267 nan 8.290 nan 0.000 0.548 75 L N 0.406 121.470 121.223 -0.265 0.000 2.551 75 L HA 0.131 4.472 4.340 0.002 0.000 0.228 75 L C 2.720 179.487 176.870 -0.172 0.000 1.153 75 L CA 0.497 55.147 54.840 -0.315 0.000 0.851 75 L CB 0.027 41.787 42.059 -0.499 0.000 0.959 75 L HN 0.318 nan 8.230 nan 0.000 0.451 76 A N -1.677 121.098 122.820 -0.075 0.000 2.303 76 A HA 0.063 4.384 4.320 0.002 0.000 0.217 76 A C 0.429 177.756 177.584 -0.429 0.000 1.205 76 A CA 0.095 52.023 52.037 -0.182 0.000 0.875 76 A CB -0.254 18.651 19.000 -0.159 0.000 0.910 76 A HN 0.471 nan 8.150 nan 0.000 0.501 77 H N -1.532 117.436 119.070 -0.170 0.000 2.790 77 H HA 0.290 4.847 4.556 0.002 0.000 0.232 77 H C 0.568 175.803 175.328 -0.156 0.000 1.313 77 H CA -0.612 55.339 56.048 -0.163 0.000 1.011 77 H CB 0.017 29.661 29.762 -0.198 0.000 2.105 77 H HN 0.168 nan 8.280 nan 0.000 0.580 78 L N 0.511 121.690 121.223 -0.074 0.000 2.447 78 L HA -0.080 4.261 4.340 0.002 0.000 0.225 78 L C 0.776 177.603 176.870 -0.073 0.000 1.148 78 L CA 1.586 56.367 54.840 -0.099 0.000 0.808 78 L CB 0.081 42.055 42.059 -0.142 0.000 0.928 78 L HN 0.381 nan 8.230 nan 0.000 0.448 79 D N -1.426 118.938 120.400 -0.060 0.000 2.402 79 D HA 0.109 4.750 4.640 0.002 0.000 0.216 79 D C 0.073 176.352 176.300 -0.036 0.000 1.128 79 D CA 0.201 54.172 54.000 -0.049 0.000 0.833 79 D CB 0.207 40.974 40.800 -0.054 0.000 0.971 79 D HN 0.225 nan 8.370 nan 0.000 0.503 80 N N 0.536 119.218 118.700 -0.029 0.000 2.926 80 N HA 0.037 4.778 4.740 0.002 0.000 0.201 80 N C 0.544 176.026 175.510 -0.046 0.000 1.419 80 N CA -0.002 53.028 53.050 -0.034 0.000 0.838 80 N CB -0.189 38.283 38.487 -0.025 0.000 1.534 80 N HN -0.157 nan 8.380 nan 0.000 0.569 81 L N 0.024 121.233 121.223 -0.024 0.000 2.141 81 L HA 0.014 4.355 4.340 0.002 0.000 0.209 81 L C 2.122 179.032 176.870 0.068 0.000 1.094 81 L CA 0.774 55.638 54.840 0.040 0.000 0.763 81 L CB -0.170 41.957 42.059 0.113 0.000 0.908 81 L HN 0.256 nan 8.230 nan 0.000 0.437 82 K N 0.736 121.132 120.400 -0.006 0.000 2.001 82 K HA -0.156 4.165 4.320 0.002 0.000 0.214 82 K C 2.043 178.638 176.600 -0.009 0.000 1.050 82 K CA 1.770 58.027 56.287 -0.051 0.000 0.934 82 K CB -0.795 31.574 32.500 -0.218 0.000 0.718 82 K HN 0.300 nan 8.250 nan 0.000 0.443 83 G N -1.247 107.521 108.800 -0.053 0.000 2.422 83 G HA2 -0.191 3.771 3.960 0.002 0.000 0.218 83 G HA3 -0.191 3.771 3.960 0.002 0.000 0.218 83 G C 1.378 176.192 174.900 -0.144 0.000 1.140 83 G CA 1.325 46.389 45.100 -0.061 0.000 0.775 83 G HN 0.345 nan 8.290 nan 0.000 0.545 84 T N 0.597 114.989 114.554 -0.271 0.000 2.857 84 T HA 0.009 4.360 4.350 0.002 0.000 0.266 84 T C 1.557 175.888 174.700 -0.614 0.000 1.048 84 T CA 0.621 62.375 62.100 -0.576 0.000 1.139 84 T CB -0.237 68.085 68.868 -0.911 0.000 0.874 84 T HN 0.309 nan 8.240 nan 0.000 0.455 85 F N 0.667 120.561 119.950 -0.094 0.000 2.641 85 F HA 0.514 5.042 4.527 0.002 0.000 0.302 85 F C 2.108 177.906 175.800 -0.004 0.000 1.098 85 F CA -0.568 57.393 58.000 -0.066 0.000 1.318 85 F CB -0.260 38.679 39.000 -0.101 0.000 1.035 85 F HN 0.080 nan 8.300 nan 0.000 0.551 86 A N 0.400 123.297 122.820 0.128 0.000 1.859 86 A HA -0.223 4.098 4.320 0.002 0.000 0.217 86 A C 2.294 179.942 177.584 0.107 0.000 1.198 86 A CA 2.666 54.785 52.037 0.135 0.000 0.629 86 A CB -1.190 17.866 19.000 0.094 0.000 0.830 86 A HN 0.309 nan 8.150 nan 0.000 0.446 87 T N -0.237 114.359 114.554 0.070 0.000 2.788 87 T HA -0.089 4.262 4.350 0.002 0.000 0.268 87 T C 1.754 176.513 174.700 0.098 0.000 1.044 87 T CA 1.384 63.519 62.100 0.059 0.000 1.139 87 T CB -0.270 68.616 68.868 0.029 0.000 0.867 87 T HN 0.202 nan 8.240 nan 0.000 0.454 88 L N 1.049 122.364 121.223 0.152 0.000 2.156 88 L HA 0.104 4.446 4.340 0.002 0.000 0.208 88 L C 2.634 179.682 176.870 0.297 0.000 1.095 88 L CA 1.281 56.269 54.840 0.247 0.000 0.770 88 L CB -1.017 41.219 42.059 0.295 0.000 0.914 88 L HN 0.183 nan 8.230 nan 0.000 0.439 89 S N -0.849 114.975 115.700 0.207 0.000 2.368 89 S HA -0.170 4.301 4.470 0.002 0.000 0.224 89 S C 1.821 176.486 174.600 0.108 0.000 1.029 89 S CA 1.334 59.660 58.200 0.209 0.000 0.988 89 S CB -0.111 63.224 63.200 0.225 0.000 0.838 89 S HN 0.581 nan 8.310 nan 0.000 0.462 90 E N 0.575 120.812 120.200 0.062 0.000 2.072 90 E HA -0.146 4.205 4.350 0.002 0.000 0.191 90 E C 2.130 178.700 176.600 -0.050 0.000 0.985 90 E CA 1.184 57.577 56.400 -0.013 0.000 0.801 90 E CB -0.374 29.328 29.700 0.004 0.000 0.750 90 E HN 0.423 nan 8.360 nan 0.000 0.452 91 L N 1.079 122.303 121.223 0.002 0.000 2.012 91 L HA -0.208 4.133 4.340 0.002 0.000 0.210 91 L C 2.055 178.842 176.870 -0.138 0.000 1.073 91 L CA 2.065 56.870 54.840 -0.058 0.000 0.748 91 L CB -0.596 41.448 42.059 -0.026 0.000 0.891 91 L HN 0.070 nan 8.230 nan 0.000 0.431 92 H N -2.084 116.968 119.070 -0.030 0.000 2.421 92 H HA -0.168 4.389 4.556 0.002 0.000 0.298 92 H C 2.357 177.596 175.328 -0.148 0.000 1.087 92 H CA 1.871 57.944 56.048 0.043 0.000 1.330 92 H CB -0.418 29.560 29.762 0.360 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.526 93 C N 0.303 119.361 119.300 -0.404 0.000 2.675 93 C HA -0.088 4.373 4.460 0.002 0.000 0.285 93 C C 2.246 176.981 174.990 -0.425 0.000 1.282 93 C CA 1.011 59.566 59.018 -0.772 0.000 1.708 93 C CB -0.464 26.625 27.740 -1.085 0.000 2.134 93 C HN 0.570 nan 8.230 nan 0.000 0.494 94 D N 0.094 120.309 120.400 -0.309 0.000 2.224 94 D HA -0.048 4.593 4.640 0.002 0.000 0.205 94 D C 2.027 178.134 176.300 -0.322 0.000 0.965 94 D CA 1.231 55.107 54.000 -0.208 0.000 0.852 94 D CB -0.169 40.606 40.800 -0.043 0.000 0.947 94 D HN 0.473 nan 8.370 nan 0.000 0.494 95 K N -0.534 119.654 120.400 -0.353 0.000 2.286 95 K HA 0.278 4.599 4.320 0.002 0.000 0.203 95 K C 2.022 178.386 176.600 -0.393 0.000 1.078 95 K CA 0.104 56.214 56.287 -0.296 0.000 0.957 95 K CB 0.263 32.669 32.500 -0.156 0.000 1.018 95 K HN -0.025 nan 8.250 nan 0.000 0.484 96 L N 0.075 121.077 121.223 -0.368 0.000 2.375 96 L HA 0.092 4.433 4.340 0.002 0.000 0.215 96 L C -0.244 176.552 176.870 -0.125 0.000 1.108 96 L CA 0.174 54.880 54.840 -0.224 0.000 0.830 96 L CB -0.409 41.513 42.059 -0.227 0.000 0.959 96 L HN 0.402 nan 8.230 nan 0.000 0.457 97 H N -0.584 118.511 119.070 0.042 0.000 2.770 97 H HA -0.101 4.456 4.556 0.002 0.000 0.309 97 H C -0.344 175.090 175.328 0.177 0.000 1.206 97 H CA 0.165 56.278 56.048 0.108 0.000 1.147 97 H CB -2.104 27.723 29.762 0.109 0.000 1.422 97 H HN 0.068 nan 8.280 nan 0.000 0.420 98 V N 1.401 121.395 119.914 0.135 0.000 2.406 98 V HA 0.056 4.178 4.120 0.002 0.000 0.272 98 V C 1.006 177.079 176.094 -0.036 0.000 1.043 98 V CA -0.543 61.662 62.300 -0.159 0.000 0.915 98 V CB 1.778 33.427 31.823 -0.290 0.000 0.988 98 V HN 0.308 nan 8.190 nan 0.000 0.466 99 D N 7.244 127.624 120.400 -0.033 0.000 2.417 99 D HA 0.136 4.777 4.640 0.002 0.000 0.250 99 D C -1.560 174.454 176.300 -0.477 0.000 1.166 99 D CA -1.829 52.098 54.000 -0.122 0.000 0.881 99 D CB 1.770 42.581 40.800 0.019 0.000 1.164 99 D HN 0.217 nan 8.370 nan 0.000 0.467 100 P HA -0.151 nan 4.420 nan 0.000 0.222 100 P C 0.888 177.892 177.300 -0.494 0.000 1.142 100 P CA 0.831 63.472 63.100 -0.764 0.000 0.788 100 P CB 0.249 31.631 31.700 -0.530 0.000 0.767 101 E N 0.315 120.332 120.200 -0.306 0.000 2.204 101 E HA -0.199 4.152 4.350 0.002 0.000 0.195 101 E C 1.546 178.043 176.600 -0.172 0.000 0.990 101 E CA 1.487 57.790 56.400 -0.162 0.000 0.821 101 E CB -1.114 28.543 29.700 -0.073 0.000 0.750 101 E HN 0.274 nan 8.360 nan 0.000 0.477 102 N N -1.066 117.466 118.700 -0.280 0.000 2.149 102 N HA -0.144 4.597 4.740 0.002 0.000 0.188 102 N C 1.150 176.567 175.510 -0.156 0.000 1.019 102 N CA 1.271 54.180 53.050 -0.236 0.000 0.857 102 N CB -0.203 38.087 38.487 -0.330 0.000 0.997 102 N HN 0.148 nan 8.380 nan 0.000 0.426 103 F N 1.003 120.897 119.950 -0.093 0.000 2.171 103 F HA -0.037 4.492 4.527 0.002 0.000 0.300 103 F C 2.182 177.933 175.800 -0.082 0.000 1.090 103 F CA 0.877 58.812 58.000 -0.108 0.000 1.293 103 F CB -0.534 38.374 39.000 -0.153 0.000 1.013 103 F HN -0.046 nan 8.300 nan 0.000 0.486 104 R N -0.032 120.508 120.500 0.067 0.000 2.090 104 R HA -0.015 4.327 4.340 0.002 0.000 0.228 104 R C 2.247 178.530 176.300 -0.028 0.000 1.110 104 R CA 0.822 56.934 56.100 0.021 0.000 0.973 104 R CB -0.558 29.741 30.300 -0.002 0.000 0.869 104 R HN 0.269 nan 8.270 nan 0.000 0.440 105 L N 0.415 121.578 121.223 -0.100 0.000 2.017 105 L HA -0.197 4.145 4.340 0.002 0.000 0.208 105 L C 2.360 179.180 176.870 -0.083 0.000 1.073 105 L CA 0.917 55.624 54.840 -0.221 0.000 0.745 105 L CB -0.508 41.300 42.059 -0.417 0.000 0.894 105 L HN 0.201 nan 8.230 nan 0.000 0.432 106 L N 0.396 121.606 121.223 -0.021 0.000 2.012 106 L HA -0.104 4.238 4.340 0.002 0.000 0.210 106 L C 2.387 179.263 176.870 0.009 0.000 1.073 106 L CA 2.177 57.028 54.840 0.018 0.000 0.748 106 L CB -1.117 40.973 42.059 0.052 0.000 0.891 106 L HN 0.154 nan 8.230 nan 0.000 0.431 107 G N -0.593 108.222 108.800 0.024 0.000 2.476 107 G HA2 -0.363 3.598 3.960 0.002 0.000 0.218 107 G HA3 -0.363 3.598 3.960 0.002 0.000 0.218 107 G C 1.465 176.397 174.900 0.054 0.000 1.164 107 G CA 1.040 46.164 45.100 0.039 0.000 0.768 107 G HN 0.477 nan 8.290 nan 0.000 0.560 108 N N 0.194 118.927 118.700 0.055 0.000 2.142 108 N HA -0.077 4.664 4.740 0.002 0.000 0.186 108 N C 2.368 177.926 175.510 0.080 0.000 1.023 108 N CA 1.035 54.132 53.050 0.079 0.000 0.852 108 N CB -0.543 37.990 38.487 0.077 0.000 0.998 108 N HN 0.200 nan 8.380 nan 0.000 0.424 109 V N 1.580 121.538 119.914 0.074 0.000 2.287 109 V HA -0.198 3.923 4.120 0.002 0.000 0.248 109 V C 2.409 178.509 176.094 0.011 0.000 1.053 109 V CA 1.105 63.443 62.300 0.063 0.000 1.027 109 V CB -0.593 31.279 31.823 0.083 0.000 0.646 109 V HN 0.199 nan 8.190 nan 0.000 0.447 110 L N 0.260 121.473 121.223 -0.016 0.000 1.997 110 L HA -0.185 4.156 4.340 0.002 0.000 0.216 110 L C 2.390 179.226 176.870 -0.058 0.000 1.074 110 L CA 2.087 56.888 54.840 -0.064 0.000 0.763 110 L CB -0.737 41.244 42.059 -0.129 0.000 0.890 110 L HN 0.164 nan 8.230 nan 0.000 0.434 111 V N -1.248 118.673 119.914 0.012 0.000 2.392 111 V HA -0.368 3.753 4.120 0.002 0.000 0.249 111 V C 2.648 178.704 176.094 -0.063 0.000 1.059 111 V CA 1.889 64.210 62.300 0.034 0.000 1.051 111 V CB -0.970 30.977 31.823 0.206 0.000 0.658 111 V HN 0.658 nan 8.190 nan 0.000 0.455 112 C N -0.889 118.409 119.300 -0.003 0.000 2.440 112 C HA -0.064 4.397 4.460 0.002 0.000 0.278 112 C C 2.750 177.725 174.990 -0.025 0.000 1.295 112 C CA 0.642 59.659 59.018 -0.001 0.000 1.738 112 C CB -0.709 27.042 27.740 0.017 0.000 1.987 112 C HN 0.445 nan 8.230 nan 0.000 0.492 113 V N 0.982 120.874 119.914 -0.036 0.000 2.307 113 V HA -0.202 3.919 4.120 0.002 0.000 0.245 113 V C 2.332 178.422 176.094 -0.007 0.000 1.045 113 V CA 1.805 64.124 62.300 0.032 0.000 1.024 113 V CB -0.578 31.229 31.823 -0.028 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.449 114 L N 0.078 121.150 121.223 -0.250 0.000 2.046 114 L HA -0.174 4.167 4.340 0.002 0.000 0.208 114 L C 2.720 179.286 176.870 -0.506 0.000 1.077 114 L CA 1.623 56.216 54.840 -0.411 0.000 0.747 114 L CB -0.817 40.797 42.059 -0.740 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -0.717 121.694 122.820 -0.681 0.000 1.902 115 A HA -0.289 4.032 4.320 0.002 0.000 0.217 115 A C 2.137 179.737 177.584 0.027 0.000 1.181 115 A CA 1.847 53.717 52.037 -0.277 0.000 0.623 115 A CB -0.789 18.212 19.000 0.003 0.000 0.818 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 H N -0.508 118.527 119.070 -0.058 0.000 2.319 116 H HA -0.167 4.390 4.556 0.002 0.000 0.299 116 H C 1.982 177.249 175.328 -0.101 0.000 1.092 116 H CA 2.336 58.359 56.048 -0.041 0.000 1.302 116 H CB -0.412 29.346 29.762 -0.007 0.000 1.373 116 H HN 0.682 nan 8.280 nan 0.000 0.497 117 H N -1.765 117.126 119.070 -0.299 0.000 2.333 117 H HA -0.071 4.486 4.556 0.002 0.000 0.302 117 H C 1.522 176.528 175.328 -0.537 0.000 1.075 117 H CA 1.426 57.170 56.048 -0.507 0.000 1.348 117 H CB -0.081 29.310 29.762 -0.618 0.000 1.393 117 H HN 0.377 nan 8.280 nan 0.000 0.509 118 F N 0.350 120.288 119.950 -0.019 0.000 2.749 118 F HA 0.153 4.681 4.527 0.002 0.000 0.300 118 F C 1.997 177.824 175.800 0.044 0.000 1.103 118 F CA 0.310 58.318 58.000 0.013 0.000 1.342 118 F CB 0.137 39.167 39.000 0.051 0.000 1.098 118 F HN 0.223 nan 8.300 nan 0.000 0.586 119 G N 2.261 111.154 108.800 0.154 0.000 2.702 119 G HA2 -0.493 3.468 3.960 0.002 0.000 0.342 119 G HA3 -0.493 3.468 3.960 0.002 0.000 0.342 119 G C 1.623 176.637 174.900 0.191 0.000 1.258 119 G CA 1.264 46.441 45.100 0.130 0.000 0.990 119 G HN 0.386 nan 8.290 nan 0.000 0.548 120 K N 0.477 120.959 120.400 0.136 0.000 2.052 120 K HA -0.243 4.079 4.320 0.002 0.000 0.215 120 K C 2.147 178.835 176.600 0.147 0.000 1.053 120 K CA 2.311 58.670 56.287 0.120 0.000 0.934 120 K CB -0.534 32.018 32.500 0.086 0.000 0.717 120 K HN 0.609 nan 8.250 nan 0.000 0.450 121 E N 0.163 120.477 120.200 0.189 0.000 2.171 121 E HA -0.137 4.214 4.350 0.002 0.000 0.197 121 E C 0.128 176.843 176.600 0.192 0.000 0.997 121 E CA 0.706 57.215 56.400 0.182 0.000 0.810 121 E CB -0.099 29.744 29.700 0.238 0.000 0.738 121 E HN 0.296 nan 8.360 nan 0.000 0.467 122 F N 1.938 121.937 119.950 0.082 0.000 2.626 122 F HA 0.100 4.628 4.527 0.002 0.000 0.353 122 F C 0.199 176.033 175.800 0.056 0.000 1.230 122 F CA -0.394 57.637 58.000 0.052 0.000 1.298 122 F CB -0.336 38.715 39.000 0.086 0.000 1.670 122 F HN -0.210 nan 8.300 nan 0.000 0.633 123 T N 1.866 116.344 114.554 -0.127 0.000 2.828 123 T HA 0.248 4.600 4.350 0.002 0.000 0.290 123 T C -1.597 172.972 174.700 -0.218 0.000 1.019 123 T CA -1.616 60.417 62.100 -0.112 0.000 1.031 123 T CB 1.355 70.190 68.868 -0.056 0.000 1.001 123 T HN 0.165 nan 8.240 nan 0.000 0.531 124 P HA -0.071 nan 4.420 nan 0.000 0.216 124 P C -1.470 175.760 177.300 -0.117 0.000 1.157 124 P CA 1.504 64.544 63.100 -0.100 0.000 0.880 124 P CB -1.207 30.469 31.700 -0.040 0.000 0.791 125 P HA -0.072 nan 4.420 nan 0.000 0.217 125 P C 1.571 178.811 177.300 -0.100 0.000 1.151 125 P CA 0.982 64.036 63.100 -0.076 0.000 0.828 125 P CB -0.417 31.252 31.700 -0.053 0.000 0.788 126 V N 0.085 119.901 119.914 -0.164 0.000 2.453 126 V HA -0.223 3.898 4.120 0.002 0.000 0.247 126 V C 2.764 178.712 176.094 -0.243 0.000 1.048 126 V CA 1.729 63.932 62.300 -0.162 0.000 1.049 126 V CB -1.281 30.431 31.823 -0.184 0.000 0.672 126 V HN 0.171 nan 8.190 nan 0.000 0.457 127 Q N 0.491 119.955 119.800 -0.559 0.000 2.096 127 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 127 Q C 2.243 178.228 176.000 -0.025 0.000 0.982 127 Q CA 2.159 57.703 55.803 -0.431 0.000 0.850 127 Q CB -0.309 28.208 28.738 -0.369 0.000 0.901 127 Q HN 0.597 nan 8.270 nan 0.000 0.422 128 A N 0.915 123.706 122.820 -0.048 0.000 1.908 128 A HA -0.170 4.151 4.320 0.002 0.000 0.218 128 A C 2.311 179.903 177.584 0.013 0.000 1.181 128 A CA 1.949 53.985 52.037 -0.001 0.000 0.627 128 A CB -1.078 17.910 19.000 -0.020 0.000 0.818 128 A HN 0.601 nan 8.150 nan 0.000 0.445 129 A N -1.995 120.821 122.820 -0.006 0.000 1.930 129 A HA -0.030 4.291 4.320 0.002 0.000 0.217 129 A C 2.077 179.619 177.584 -0.069 0.000 1.175 129 A CA 1.441 53.443 52.037 -0.058 0.000 0.627 129 A CB -0.702 18.238 19.000 -0.101 0.000 0.815 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 Y N 0.157 120.482 120.300 0.040 0.000 2.314 130 Y HA -0.160 4.391 4.550 0.002 0.000 0.293 130 Y C 2.779 178.752 175.900 0.121 0.000 1.129 130 Y CA 1.609 59.786 58.100 0.128 0.000 1.201 130 Y CB 0.037 38.664 38.460 0.279 0.000 0.999 130 Y HN 0.318 nan 8.280 nan 0.000 0.541 131 Q N 0.416 120.346 119.800 0.217 0.000 2.119 131 Q HA -0.176 4.166 4.340 0.002 0.000 0.201 131 Q C 1.921 177.976 176.000 0.092 0.000 0.972 131 Q CA 1.280 57.175 55.803 0.152 0.000 0.847 131 Q CB -0.219 28.587 28.738 0.113 0.000 0.903 131 Q HN 0.521 nan 8.270 nan 0.000 0.433 132 K N 0.042 120.472 120.400 0.050 0.000 2.103 132 K HA -0.044 4.277 4.320 0.002 0.000 0.204 132 K C 2.189 178.787 176.600 -0.004 0.000 1.052 132 K CA 0.926 57.222 56.287 0.014 0.000 0.945 132 K CB 0.089 32.580 32.500 -0.015 0.000 0.722 132 K HN -0.003 nan 8.250 nan 0.000 0.443 133 V N 1.523 121.423 119.914 -0.023 0.000 2.323 133 V HA -0.208 3.913 4.120 0.002 0.000 0.244 133 V C 2.448 178.566 176.094 0.040 0.000 1.041 133 V CA 1.730 63.997 62.300 -0.054 0.000 1.025 133 V CB -0.500 31.223 31.823 -0.165 0.000 0.656 133 V HN 0.200 nan 8.190 nan 0.000 0.451 134 V N -0.223 119.777 119.914 0.144 0.000 2.343 134 V HA -0.189 3.932 4.120 0.002 0.000 0.247 134 V C 2.508 178.654 176.094 0.086 0.000 1.051 134 V CA 2.048 64.456 62.300 0.179 0.000 1.036 134 V CB -1.520 30.417 31.823 0.191 0.000 0.654 134 V HN 0.382 nan 8.190 nan 0.000 0.451 135 A N 1.457 124.315 122.820 0.064 0.000 1.877 135 A HA 0.029 4.350 4.320 0.002 0.000 0.216 135 A C 2.465 180.056 177.584 0.011 0.000 1.186 135 A CA 2.231 54.290 52.037 0.038 0.000 0.620 135 A CB -1.661 17.361 19.000 0.037 0.000 0.822 135 A HN 0.753 nan 8.150 nan 0.000 0.443 136 G N -0.467 108.332 108.800 -0.000 0.000 2.491 136 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 136 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 136 G C 1.546 176.416 174.900 -0.050 0.000 1.180 136 G CA 1.424 46.511 45.100 -0.022 0.000 0.774 136 G HN 0.338 nan 8.290 nan 0.000 0.562 137 V N 1.596 121.463 119.914 -0.079 0.000 2.287 137 V HA -0.159 3.963 4.120 0.002 0.000 0.248 137 V C 3.358 179.291 176.094 -0.267 0.000 1.053 137 V CA 2.146 64.319 62.300 -0.212 0.000 1.027 137 V CB -0.948 30.749 31.823 -0.210 0.000 0.646 137 V HN 0.507 nan 8.190 nan 0.000 0.447 138 A N -0.046 122.699 122.820 -0.125 0.000 1.908 138 A HA -0.262 4.059 4.320 0.002 0.000 0.218 138 A C 2.143 179.704 177.584 -0.038 0.000 1.181 138 A CA 2.104 54.104 52.037 -0.062 0.000 0.627 138 A CB -0.714 18.321 19.000 0.058 0.000 0.818 138 A HN 0.607 nan 8.150 nan 0.000 0.445 139 N N 0.095 118.783 118.700 -0.021 0.000 2.120 139 N HA -0.135 4.606 4.740 0.002 0.000 0.188 139 N C 2.020 177.549 175.510 0.032 0.000 1.024 139 N CA 1.451 54.510 53.050 0.016 0.000 0.852 139 N CB -0.333 38.163 38.487 0.014 0.000 1.003 139 N HN 0.467 nan 8.380 nan 0.000 0.424 140 A N 1.483 124.293 122.820 -0.017 0.000 1.877 140 A HA -0.075 4.247 4.320 0.002 0.000 0.216 140 A C 2.359 179.972 177.584 0.047 0.000 1.186 140 A CA 0.913 52.974 52.037 0.040 0.000 0.620 140 A CB -0.799 18.263 19.000 0.103 0.000 0.822 140 A HN 0.230 nan 8.150 nan 0.000 0.443 141 L N -1.064 120.042 121.223 -0.194 0.000 2.201 141 L HA -0.149 4.193 4.340 0.002 0.000 0.212 141 L C 2.748 179.661 176.870 0.072 0.000 1.105 141 L CA 0.917 55.575 54.840 -0.303 0.000 0.775 141 L CB -0.202 41.226 42.059 -1.053 0.000 0.913 141 L HN 0.461 nan 8.230 nan 0.000 0.440 142 A N -2.078 120.824 122.820 0.136 0.000 2.195 142 A HA -0.146 4.176 4.320 0.002 0.000 0.210 142 A C 2.079 179.838 177.584 0.291 0.000 1.165 142 A CA 0.235 52.369 52.037 0.161 0.000 0.806 142 A CB -0.694 18.311 19.000 0.008 0.000 0.847 142 A HN 0.491 nan 8.150 nan 0.000 0.482 143 H N 0.807 119.984 119.070 0.179 0.000 2.353 143 H HA -0.110 4.447 4.556 0.002 0.000 0.298 143 H C 0.679 176.131 175.328 0.205 0.000 1.103 143 H CA 1.731 57.872 56.048 0.155 0.000 1.293 143 H CB 0.157 29.981 29.762 0.104 0.000 1.372 143 H HN 0.241 nan 8.280 nan 0.000 0.501 144 K N 0.550 120.977 120.400 0.045 0.000 2.458 144 K HA 0.004 4.326 4.320 0.002 0.000 0.194 144 K C -0.249 176.451 176.600 0.167 0.000 1.024 144 K CA -0.152 56.121 56.287 -0.023 0.000 1.108 144 K CB -0.265 32.238 32.500 0.005 0.000 0.846 144 K HN 0.343 nan 8.250 nan 0.000 0.518 145 Y N 1.645 121.998 120.300 0.088 0.000 2.497 145 Y HA -0.052 4.499 4.550 0.002 0.000 0.334 145 Y C 1.156 177.127 175.900 0.118 0.000 1.199 145 Y CA 0.159 58.314 58.100 0.092 0.000 1.425 145 Y CB 0.436 38.929 38.460 0.055 0.000 1.291 145 Y HN 0.282 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 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496