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 2rao_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLSSEEKSA VTALWGKVNV EEVGGEALGR LLVVYPWTQR FFESFGDLSS DATA SEQUENCE ANAVMNNPKV KAHGKKVLAA FSEGLSHLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VIVLSHHFGK EFTPQVQAAY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 2 H N 5.302 124.356 119.070 -0.025 0.000 2.595 2 H HA 0.766 5.302 4.556 -0.034 0.000 0.313 2 H C -0.613 174.695 175.328 -0.033 0.000 1.023 2 H CA -0.534 55.496 56.048 -0.029 0.000 1.218 2 H CB 1.420 31.169 29.762 -0.023 0.000 1.403 2 H HN 0.744 nan 8.280 nan 0.000 0.477 3 L N 3.267 124.580 121.223 0.151 0.000 2.325 3 L HA 0.358 4.678 4.340 -0.033 0.000 0.278 3 L C 0.442 177.376 176.870 0.107 0.000 1.023 3 L CA -0.954 53.930 54.840 0.073 0.000 0.811 3 L CB 1.817 43.868 42.059 -0.013 0.000 1.249 3 L HN 0.605 nan 8.230 nan 0.000 0.431 4 S N -0.007 115.720 115.700 0.045 0.000 2.589 4 S HA 0.051 4.501 4.470 -0.033 0.000 0.265 4 S C 1.243 175.851 174.600 0.013 0.000 1.342 4 S CA -0.159 58.056 58.200 0.025 0.000 1.005 4 S CB 1.244 64.443 63.200 -0.001 0.000 0.909 4 S HN 0.748 nan 8.310 nan 0.000 0.555 5 S N 0.890 116.596 115.700 0.009 0.000 2.387 5 S HA -0.227 4.223 4.470 -0.033 0.000 0.230 5 S C 1.508 176.103 174.600 -0.009 0.000 1.035 5 S CA 1.410 59.609 58.200 -0.001 0.000 1.014 5 S CB -0.914 62.285 63.200 -0.001 0.000 0.836 5 S HN 0.825 nan 8.310 nan 0.000 0.466 6 E N 1.457 121.652 120.200 -0.009 0.000 2.058 6 E HA -0.204 4.126 4.350 -0.033 0.000 0.194 6 E C 2.284 178.872 176.600 -0.020 0.000 0.997 6 E CA 1.647 58.039 56.400 -0.013 0.000 0.801 6 E CB -0.254 29.439 29.700 -0.012 0.000 0.746 6 E HN 0.723 nan 8.360 nan 0.000 0.450 7 E N 0.552 120.737 120.200 -0.025 0.000 2.110 7 E HA -0.181 4.149 4.350 -0.033 0.000 0.193 7 E C 2.054 178.616 176.600 -0.063 0.000 0.988 7 E CA 0.870 57.244 56.400 -0.043 0.000 0.804 7 E CB 0.004 29.680 29.700 -0.041 0.000 0.745 7 E HN 0.051 nan 8.360 nan 0.000 0.458 8 K N 0.370 120.740 120.400 -0.051 0.000 2.103 8 K HA -0.045 4.256 4.320 -0.033 0.000 0.204 8 K C 2.238 178.811 176.600 -0.045 0.000 1.052 8 K CA 1.027 57.275 56.287 -0.065 0.000 0.945 8 K CB 0.140 32.609 32.500 -0.051 0.000 0.722 8 K HN -0.083 nan 8.250 nan 0.000 0.443 9 S N 0.578 116.263 115.700 -0.024 0.000 2.356 9 S HA -0.143 4.307 4.470 -0.033 0.000 0.223 9 S C 1.996 176.599 174.600 0.006 0.000 1.032 9 S CA 1.198 59.395 58.200 -0.005 0.000 1.005 9 S CB -0.296 62.903 63.200 -0.002 0.000 0.867 9 S HN 0.510 nan 8.310 nan 0.000 0.449 10 A N 1.195 124.014 122.820 -0.003 0.000 1.883 10 A HA -0.099 4.201 4.320 -0.033 0.000 0.217 10 A C 2.353 179.971 177.584 0.057 0.000 1.186 10 A CA 1.809 53.856 52.037 0.016 0.000 0.624 10 A CB -1.056 17.943 19.000 -0.003 0.000 0.822 10 A HN 0.345 nan 8.150 nan 0.000 0.444 11 V N -0.550 119.349 119.914 -0.025 0.000 2.295 11 V HA -0.234 3.867 4.120 -0.033 0.000 0.246 11 V C 2.757 178.931 176.094 0.133 0.000 1.049 11 V CA 2.530 64.768 62.300 -0.103 0.000 1.024 11 V CB -1.246 30.308 31.823 -0.448 0.000 0.648 11 V HN 0.614 nan 8.190 nan 0.000 0.447 12 T N 0.171 114.769 114.554 0.073 0.000 2.737 12 T HA -0.124 4.207 4.350 -0.033 0.000 0.265 12 T C 2.076 176.876 174.700 0.168 0.000 1.038 12 T CA 1.587 63.765 62.100 0.130 0.000 1.144 12 T CB -0.437 68.462 68.868 0.051 0.000 0.866 12 T HN 0.562 nan 8.240 nan 0.000 0.434 13 A N 1.056 123.940 122.820 0.107 0.000 1.883 13 A HA -0.063 4.237 4.320 -0.033 0.000 0.217 13 A C 2.257 179.887 177.584 0.075 0.000 1.186 13 A CA 1.478 53.563 52.037 0.080 0.000 0.624 13 A CB -0.906 18.122 19.000 0.046 0.000 0.822 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.530 119.746 121.223 0.088 0.000 2.056 14 L HA -0.107 4.214 4.340 -0.033 0.000 0.207 14 L C 2.349 179.247 176.870 0.047 0.000 1.078 14 L CA 1.589 56.396 54.840 -0.055 0.000 0.749 14 L CB -0.381 41.664 42.059 -0.024 0.000 0.901 14 L HN 0.699 nan 8.230 nan 0.000 0.433 15 W N 0.155 121.505 121.300 0.084 0.000 2.374 15 W HA -0.131 4.508 4.660 -0.034 0.000 0.288 15 W C 1.895 178.473 176.519 0.098 0.000 1.218 15 W CA 1.234 58.656 57.345 0.128 0.000 1.245 15 W CB -0.270 29.292 29.460 0.170 0.000 1.126 15 W HN 0.368 nan 8.180 nan 0.000 0.545 16 G N 0.512 109.405 108.800 0.154 0.000 2.498 16 G HA2 -0.251 3.690 3.960 -0.033 0.000 0.219 16 G HA3 -0.251 3.690 3.960 -0.033 0.000 0.219 16 G C 1.455 176.365 174.900 0.017 0.000 1.119 16 G CA 0.521 45.663 45.100 0.071 0.000 0.766 16 G HN 0.252 nan 8.290 nan 0.000 0.552 17 K N -0.201 120.220 120.400 0.036 0.000 2.393 17 K HA 0.197 4.497 4.320 -0.033 0.000 0.193 17 K C 0.189 176.855 176.600 0.109 0.000 1.026 17 K CA -0.288 56.071 56.287 0.120 0.000 1.064 17 K CB 0.917 33.581 32.500 0.274 0.000 0.833 17 K HN 0.106 nan 8.250 nan 0.000 0.521 18 V N 3.275 123.142 119.914 -0.078 0.000 2.479 18 V HA -0.035 4.065 4.120 -0.033 0.000 0.281 18 V C 0.205 176.147 176.094 -0.253 0.000 1.031 18 V CA -0.478 61.674 62.300 -0.248 0.000 1.038 18 V CB 0.442 31.808 31.823 -0.761 0.000 0.981 18 V HN 0.243 nan 8.190 nan 0.000 0.478 19 N N 4.806 123.382 118.700 -0.206 0.000 2.402 19 N HA 0.037 4.757 4.740 -0.033 0.000 0.252 19 N C 0.677 176.074 175.510 -0.189 0.000 1.118 19 N CA 0.254 53.207 53.050 -0.161 0.000 0.945 19 N CB 1.440 39.861 38.487 -0.110 0.000 1.147 19 N HN 0.474 nan 8.380 nan 0.000 0.495 20 V N 4.363 124.182 119.914 -0.158 0.000 2.427 20 V HA -0.144 3.956 4.120 -0.033 0.000 0.248 20 V C 1.712 177.763 176.094 -0.073 0.000 1.051 20 V CA 1.646 63.873 62.300 -0.122 0.000 1.048 20 V CB -0.325 31.463 31.823 -0.058 0.000 0.666 20 V HN 0.645 nan 8.190 nan 0.000 0.456 21 E N 0.114 120.280 120.200 -0.057 0.000 2.035 21 E HA -0.317 4.013 4.350 -0.033 0.000 0.204 21 E C 2.171 178.741 176.600 -0.051 0.000 1.025 21 E CA 2.226 58.602 56.400 -0.041 0.000 0.835 21 E CB -0.437 29.242 29.700 -0.035 0.000 0.764 21 E HN 0.754 nan 8.360 nan 0.000 0.457 22 E N 0.299 120.459 120.200 -0.066 0.000 2.047 22 E HA -0.122 4.209 4.350 -0.033 0.000 0.191 22 E C 2.320 178.856 176.600 -0.107 0.000 0.987 22 E CA 0.953 57.318 56.400 -0.058 0.000 0.799 22 E CB 0.143 29.826 29.700 -0.029 0.000 0.752 22 E HN 0.019 nan 8.360 nan 0.000 0.449 23 V N 0.347 120.138 119.914 -0.205 0.000 2.379 23 V HA -0.149 3.952 4.120 -0.033 0.000 0.245 23 V C 2.317 178.314 176.094 -0.162 0.000 1.044 23 V CA 1.842 63.958 62.300 -0.306 0.000 1.036 23 V CB -0.732 30.823 31.823 -0.446 0.000 0.664 23 V HN 0.389 nan 8.190 nan 0.000 0.453 24 G N 0.115 108.858 108.800 -0.096 0.000 2.418 24 G HA2 -0.163 3.777 3.960 -0.033 0.000 0.217 24 G HA3 -0.163 3.777 3.960 -0.033 0.000 0.217 24 G C 1.624 176.513 174.900 -0.018 0.000 1.158 24 G CA 0.972 46.056 45.100 -0.026 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.545 25 G N 0.479 109.262 108.800 -0.028 0.000 2.402 25 G HA2 -0.136 3.804 3.960 -0.033 0.000 0.216 25 G HA3 -0.136 3.804 3.960 -0.033 0.000 0.216 25 G C 1.611 176.494 174.900 -0.028 0.000 1.162 25 G CA 1.257 46.346 45.100 -0.019 0.000 0.777 25 G HN 0.507 nan 8.290 nan 0.000 0.539 26 E N 0.678 120.855 120.200 -0.039 0.000 2.106 26 E HA 0.106 4.436 4.350 -0.033 0.000 0.192 26 E C 2.629 179.197 176.600 -0.054 0.000 0.984 26 E CA 1.285 57.660 56.400 -0.042 0.000 0.806 26 E CB -0.359 29.335 29.700 -0.011 0.000 0.750 26 E HN 0.291 nan 8.360 nan 0.000 0.458 27 A N 0.353 123.140 122.820 -0.054 0.000 1.873 27 A HA -0.093 4.207 4.320 -0.033 0.000 0.215 27 A C 2.145 179.726 177.584 -0.005 0.000 1.186 27 A CA 1.349 53.366 52.037 -0.034 0.000 0.616 27 A CB -0.763 18.216 19.000 -0.033 0.000 0.823 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 L N 0.116 121.341 121.223 0.003 0.000 2.093 28 L HA 0.023 4.344 4.340 -0.033 0.000 0.208 28 L C 2.401 179.240 176.870 -0.052 0.000 1.085 28 L CA 2.147 56.983 54.840 -0.006 0.000 0.755 28 L CB -0.996 41.069 42.059 0.010 0.000 0.904 28 L HN 0.316 nan 8.230 nan 0.000 0.435 29 G N -0.805 107.967 108.800 -0.047 0.000 2.421 29 G HA2 -0.261 3.679 3.960 -0.033 0.000 0.216 29 G HA3 -0.261 3.679 3.960 -0.033 0.000 0.216 29 G C 1.756 176.615 174.900 -0.069 0.000 1.171 29 G CA 0.772 45.838 45.100 -0.057 0.000 0.775 29 G HN 0.375 nan 8.290 nan 0.000 0.543 30 R N -0.532 119.926 120.500 -0.071 0.000 2.092 30 R HA 0.031 4.351 4.340 -0.033 0.000 0.231 30 R C 2.490 178.732 176.300 -0.097 0.000 1.119 30 R CA 0.960 57.003 56.100 -0.096 0.000 0.970 30 R CB -0.554 29.687 30.300 -0.098 0.000 0.864 30 R HN 0.364 nan 8.270 nan 0.000 0.440 31 L N 1.346 122.553 121.223 -0.027 0.000 1.997 31 L HA -0.213 4.107 4.340 -0.033 0.000 0.216 31 L C 1.927 178.773 176.870 -0.040 0.000 1.074 31 L CA 1.828 56.696 54.840 0.046 0.000 0.763 31 L CB -0.375 41.735 42.059 0.085 0.000 0.890 31 L HN 0.144 nan 8.230 nan 0.000 0.434 32 L N -1.965 119.216 121.223 -0.069 0.000 2.217 32 L HA -0.138 4.182 4.340 -0.033 0.000 0.211 32 L C 2.304 179.106 176.870 -0.113 0.000 1.107 32 L CA 0.607 55.399 54.840 -0.080 0.000 0.783 32 L CB -0.585 41.430 42.059 -0.073 0.000 0.919 32 L HN 0.160 nan 8.230 nan 0.000 0.442 33 V N -0.811 119.025 119.914 -0.130 0.000 2.302 33 V HA -0.165 3.935 4.120 -0.033 0.000 0.243 33 V C 2.339 178.297 176.094 -0.226 0.000 1.036 33 V CA 1.271 63.486 62.300 -0.143 0.000 1.020 33 V CB 0.011 31.762 31.823 -0.119 0.000 0.657 33 V HN 0.160 nan 8.190 nan 0.000 0.453 34 V N -1.509 118.190 119.914 -0.357 0.000 2.453 34 V HA -0.115 3.985 4.120 -0.033 0.000 0.247 34 V C 0.824 176.420 176.094 -0.831 0.000 1.048 34 V CA 1.255 63.184 62.300 -0.619 0.000 1.049 34 V CB -0.607 30.721 31.823 -0.824 0.000 0.672 34 V HN 0.589 nan 8.190 nan 0.000 0.457 35 Y N 0.410 120.499 120.300 -0.351 0.000 2.915 35 Y HA 0.406 4.952 4.550 -0.007 0.000 0.350 35 Y C -1.817 173.523 175.900 -0.934 0.000 1.061 35 Y CA -3.317 54.266 58.100 -0.862 0.000 1.179 35 Y CB 0.202 38.080 38.460 -0.970 0.000 1.180 35 Y HN 0.191 nan 8.280 nan 0.000 0.605 36 P HA -0.139 nan 4.420 nan 0.000 0.226 36 P C 1.192 178.481 177.300 -0.019 0.000 1.153 36 P CA 1.109 64.132 63.100 -0.130 0.000 0.777 36 P CB -0.088 31.617 31.700 0.009 0.000 0.794 37 W N 0.864 122.240 121.300 0.127 0.000 2.392 37 W HA -0.128 4.516 4.660 -0.027 0.000 0.279 37 W C 1.679 178.292 176.519 0.158 0.000 1.225 37 W CA 1.568 58.973 57.345 0.100 0.000 1.233 37 W CB -2.501 27.011 29.460 0.087 0.000 1.122 37 W HN -0.051 nan 8.180 nan 0.000 0.561 38 T N -1.069 113.362 114.554 -0.204 0.000 2.929 38 T HA -0.253 4.078 4.350 -0.033 0.000 0.271 38 T C 1.538 176.433 174.700 0.324 0.000 1.085 38 T CA 1.718 63.928 62.100 0.183 0.000 1.125 38 T CB -0.700 68.209 68.868 0.069 0.000 0.874 38 T HN 0.494 nan 8.240 nan 0.000 0.494 39 Q N 0.487 120.381 119.800 0.157 0.000 2.234 39 Q HA -0.061 4.260 4.340 -0.033 0.000 0.206 39 Q C 2.482 178.543 176.000 0.103 0.000 0.980 39 Q CA 1.147 57.046 55.803 0.159 0.000 0.869 39 Q CB -0.319 28.463 28.738 0.072 0.000 0.912 39 Q HN 0.553 nan 8.270 nan 0.000 0.436 40 R N 0.104 120.608 120.500 0.007 0.000 2.127 40 R HA -0.149 4.171 4.340 -0.033 0.000 0.238 40 R C 1.359 177.492 176.300 -0.280 0.000 1.134 40 R CA 1.223 57.221 56.100 -0.171 0.000 0.975 40 R CB -0.032 30.082 30.300 -0.310 0.000 0.865 40 R HN 0.223 nan 8.270 nan 0.000 0.447 41 F N -1.282 118.576 119.950 -0.153 0.000 2.558 41 F HA 0.006 4.509 4.527 -0.040 0.000 0.298 41 F C 0.824 176.179 175.800 -0.742 0.000 1.119 41 F CA 0.687 58.423 58.000 -0.440 0.000 1.451 41 F CB 0.258 38.912 39.000 -0.577 0.000 1.091 41 F HN -0.051 nan 8.300 nan 0.000 0.563 42 F N -0.867 118.991 119.950 -0.153 0.000 2.735 42 F HA 0.213 4.718 4.527 -0.037 0.000 0.304 42 F C 1.560 177.140 175.800 -0.367 0.000 1.119 42 F CA -0.528 57.161 58.000 -0.519 0.000 1.280 42 F CB -0.599 37.984 39.000 -0.695 0.000 0.994 42 F HN -0.113 nan 8.300 nan 0.000 0.520 43 E N 0.636 120.792 120.200 -0.074 0.000 2.147 43 E HA -0.245 4.086 4.350 -0.033 0.000 0.199 43 E C 2.225 178.847 176.600 0.037 0.000 1.005 43 E CA 1.892 58.285 56.400 -0.012 0.000 0.810 43 E CB 0.017 29.695 29.700 -0.037 0.000 0.736 43 E HN 0.405 nan 8.360 nan 0.000 0.460 44 S N -0.145 115.573 115.700 0.029 0.000 2.507 44 S HA -0.099 4.351 4.470 -0.033 0.000 0.235 44 S C 1.465 176.259 174.600 0.324 0.000 0.988 44 S CA 0.405 58.687 58.200 0.137 0.000 0.944 44 S CB -0.218 63.060 63.200 0.129 0.000 0.762 44 S HN 0.137 nan 8.310 nan 0.000 0.526 45 F N 2.774 122.775 119.950 0.086 0.000 2.661 45 F HA 0.380 4.889 4.527 -0.030 0.000 0.298 45 F C 1.916 177.744 175.800 0.046 0.000 1.137 45 F CA -0.278 57.765 58.000 0.072 0.000 1.454 45 F CB -1.050 37.999 39.000 0.083 0.000 1.103 45 F HN 0.523 nan 8.300 nan 0.000 0.577 46 G N 0.173 109.109 108.800 0.227 0.000 2.416 46 G HA2 -0.192 3.749 3.960 -0.033 0.000 0.203 46 G HA3 -0.192 3.749 3.960 -0.033 0.000 0.203 46 G C -1.075 173.888 174.900 0.105 0.000 1.227 46 G CA -0.460 44.718 45.100 0.130 0.000 1.041 46 G HN 0.302 nan 8.290 nan 0.000 0.546 47 D N 0.179 120.623 120.400 0.074 0.000 2.312 47 D HA 0.535 5.155 4.640 -0.033 0.000 0.252 47 D C 1.024 177.358 176.300 0.057 0.000 1.150 47 D CA -0.344 53.689 54.000 0.056 0.000 0.870 47 D CB 0.582 41.404 40.800 0.037 0.000 1.153 47 D HN 0.502 nan 8.370 nan 0.000 0.457 48 L N 3.273 124.527 121.223 0.051 0.000 3.289 48 L HA 0.161 4.481 4.340 -0.033 0.000 0.291 48 L C 1.395 178.279 176.870 0.024 0.000 1.279 48 L CA -0.283 54.583 54.840 0.043 0.000 1.025 48 L CB 0.282 42.374 42.059 0.057 0.000 1.413 48 L HN 0.514 nan 8.230 nan 0.000 0.593 49 S N -1.296 114.417 115.700 0.022 0.000 2.660 49 S HA 0.119 4.569 4.470 -0.033 0.000 0.223 49 S C 0.609 175.213 174.600 0.007 0.000 0.963 49 S CA 0.177 58.386 58.200 0.015 0.000 0.932 49 S CB -0.213 62.996 63.200 0.015 0.000 0.775 49 S HN 0.433 nan 8.310 nan 0.000 0.531 50 S N -1.530 114.171 115.700 0.002 0.000 2.552 50 S HA 0.730 5.180 4.470 -0.033 0.000 0.272 50 S C 0.725 175.317 174.600 -0.014 0.000 1.150 50 S CA -0.399 57.797 58.200 -0.007 0.000 0.849 50 S CB 0.816 64.013 63.200 -0.005 0.000 1.113 50 S HN 0.517 nan 8.310 nan 0.000 0.458 51 A N 2.542 125.348 122.820 -0.024 0.000 1.884 51 A HA -0.201 4.099 4.320 -0.033 0.000 0.219 51 A C 1.677 179.246 177.584 -0.026 0.000 1.197 51 A CA 2.606 54.623 52.037 -0.034 0.000 0.637 51 A CB -1.768 17.208 19.000 -0.040 0.000 0.827 51 A HN 0.951 nan 8.150 nan 0.000 0.450 52 N N 0.581 119.269 118.700 -0.020 0.000 2.188 52 N HA 0.043 4.763 4.740 -0.033 0.000 0.184 52 N C 1.741 177.245 175.510 -0.011 0.000 1.018 52 N CA 1.486 54.526 53.050 -0.017 0.000 0.858 52 N CB -0.442 38.037 38.487 -0.014 0.000 0.989 52 N HN 0.496 nan 8.380 nan 0.000 0.426 53 A N 0.705 123.522 122.820 -0.005 0.000 1.902 53 A HA -0.074 4.226 4.320 -0.033 0.000 0.217 53 A C 2.332 179.920 177.584 0.006 0.000 1.181 53 A CA 1.220 53.259 52.037 0.003 0.000 0.623 53 A CB -0.884 18.122 19.000 0.010 0.000 0.818 53 A HN 0.125 nan 8.150 nan 0.000 0.443 54 V N 0.140 120.055 119.914 0.001 0.000 2.261 54 V HA -0.266 3.835 4.120 -0.033 0.000 0.246 54 V C 2.551 178.640 176.094 -0.008 0.000 1.047 54 V CA 2.030 64.331 62.300 0.001 0.000 1.015 54 V CB -0.622 31.191 31.823 -0.017 0.000 0.642 54 V HN 0.537 nan 8.190 nan 0.000 0.446 55 M N 1.298 120.887 119.600 -0.019 0.000 2.562 55 M HA 0.015 4.476 4.480 -0.033 0.000 0.257 55 M C 1.676 177.964 176.300 -0.019 0.000 1.099 55 M CA 0.974 56.259 55.300 -0.024 0.000 1.099 55 M CB -1.254 31.327 32.600 -0.032 0.000 1.427 55 M HN 0.679 nan 8.290 nan 0.000 0.489 56 N N 0.190 118.881 118.700 -0.014 0.000 2.280 56 N HA -0.067 4.654 4.740 -0.033 0.000 0.192 56 N C 0.004 175.505 175.510 -0.015 0.000 1.109 56 N CA 0.038 53.079 53.050 -0.014 0.000 0.855 56 N CB -0.207 38.273 38.487 -0.012 0.000 0.974 56 N HN 0.188 nan 8.380 nan 0.000 0.482 57 N N 2.221 120.915 118.700 -0.011 0.000 2.420 57 N HA 0.133 4.853 4.740 -0.033 0.000 0.262 57 N C -1.740 173.742 175.510 -0.047 0.000 1.144 57 N CA -1.358 51.683 53.050 -0.014 0.000 0.952 57 N CB 1.643 40.142 38.487 0.020 0.000 1.081 57 N HN -0.004 nan 8.380 nan 0.000 0.480 58 P HA -0.051 nan 4.420 nan 0.000 0.219 58 P C 0.818 178.026 177.300 -0.152 0.000 1.150 58 P CA 1.260 64.309 63.100 -0.084 0.000 0.814 58 P CB 0.437 32.094 31.700 -0.071 0.000 0.787 59 K N -0.498 119.741 120.400 -0.269 0.000 2.097 59 K HA -0.051 4.249 4.320 -0.033 0.000 0.205 59 K C 1.936 178.216 176.600 -0.533 0.000 1.050 59 K CA 1.008 56.946 56.287 -0.582 0.000 0.938 59 K CB -0.678 31.167 32.500 -1.091 0.000 0.718 59 K HN -0.008 nan 8.250 nan 0.000 0.442 60 V N 1.974 121.751 119.914 -0.227 0.000 2.295 60 V HA -0.277 3.824 4.120 -0.033 0.000 0.246 60 V C 2.016 178.118 176.094 0.013 0.000 1.049 60 V CA 1.758 64.072 62.300 0.024 0.000 1.024 60 V CB -0.383 31.471 31.823 0.052 0.000 0.648 60 V HN 0.302 nan 8.190 nan 0.000 0.447 61 K N 0.404 120.787 120.400 -0.029 0.000 2.057 61 K HA -0.133 4.167 4.320 -0.033 0.000 0.207 61 K C 2.283 178.879 176.600 -0.008 0.000 1.049 61 K CA 1.553 57.830 56.287 -0.018 0.000 0.931 61 K CB -0.428 32.055 32.500 -0.028 0.000 0.714 61 K HN 0.479 nan 8.250 nan 0.000 0.440 62 A N 0.774 123.577 122.820 -0.027 0.000 1.930 62 A HA -0.187 4.114 4.320 -0.033 0.000 0.217 62 A C 1.923 179.531 177.584 0.041 0.000 1.175 62 A CA 1.547 53.578 52.037 -0.010 0.000 0.627 62 A CB -0.612 18.363 19.000 -0.041 0.000 0.815 62 A HN 0.335 nan 8.150 nan 0.000 0.443 63 H N -0.374 118.697 119.070 0.001 0.000 2.357 63 H HA 0.029 4.564 4.556 -0.034 0.000 0.301 63 H C 2.184 177.586 175.328 0.123 0.000 1.082 63 H CA 1.641 57.762 56.048 0.123 0.000 1.342 63 H CB -0.451 29.489 29.762 0.296 0.000 1.389 63 H HN 0.350 nan 8.280 nan 0.000 0.511 64 G N 0.416 109.255 108.800 0.065 0.000 2.442 64 G HA2 -0.344 3.596 3.960 -0.033 0.000 0.219 64 G HA3 -0.344 3.596 3.960 -0.033 0.000 0.219 64 G C 1.698 176.603 174.900 0.009 0.000 1.141 64 G CA 0.922 46.040 45.100 0.031 0.000 0.763 64 G HN 0.445 nan 8.290 nan 0.000 0.554 65 K N 0.536 120.936 120.400 -0.000 0.000 2.057 65 K HA -0.063 4.237 4.320 -0.033 0.000 0.207 65 K C 2.468 179.079 176.600 0.018 0.000 1.049 65 K CA 1.284 57.577 56.287 0.010 0.000 0.931 65 K CB -0.158 32.344 32.500 0.004 0.000 0.714 65 K HN 0.224 nan 8.250 nan 0.000 0.440 66 K N 0.245 120.623 120.400 -0.036 0.000 2.057 66 K HA -0.096 4.204 4.320 -0.033 0.000 0.206 66 K C 2.069 178.669 176.600 -0.000 0.000 1.050 66 K CA 1.427 57.692 56.287 -0.037 0.000 0.935 66 K CB -0.119 32.323 32.500 -0.097 0.000 0.715 66 K HN -0.011 nan 8.250 nan 0.000 0.439 67 V N 2.229 122.113 119.914 -0.051 0.000 2.255 67 V HA -0.266 3.834 4.120 -0.033 0.000 0.247 67 V C 2.336 178.602 176.094 0.286 0.000 1.051 67 V CA 1.580 63.945 62.300 0.109 0.000 1.018 67 V CB -0.445 31.459 31.823 0.135 0.000 0.641 67 V HN 0.332 nan 8.190 nan 0.000 0.445 68 L N -0.231 121.148 121.223 0.260 0.000 2.093 68 L HA -0.148 4.172 4.340 -0.033 0.000 0.208 68 L C 2.712 179.821 176.870 0.398 0.000 1.085 68 L CA 2.103 57.166 54.840 0.372 0.000 0.755 68 L CB -1.244 40.949 42.059 0.223 0.000 0.904 68 L HN 0.430 nan 8.230 nan 0.000 0.435 69 A N -0.078 122.891 122.820 0.248 0.000 1.902 69 A HA -0.169 4.131 4.320 -0.033 0.000 0.217 69 A C 2.517 180.230 177.584 0.215 0.000 1.181 69 A CA 1.732 53.897 52.037 0.213 0.000 0.623 69 A CB -0.534 18.540 19.000 0.124 0.000 0.818 69 A HN 0.427 nan 8.150 nan 0.000 0.443 70 A N -1.370 121.574 122.820 0.206 0.000 1.902 70 A HA -0.028 4.273 4.320 -0.033 0.000 0.217 70 A C 1.973 179.713 177.584 0.261 0.000 1.181 70 A CA 1.512 53.669 52.037 0.199 0.000 0.623 70 A CB -0.730 18.403 19.000 0.222 0.000 0.818 70 A HN 0.456 nan 8.150 nan 0.000 0.443 71 F N 0.975 121.059 119.950 0.224 0.000 2.095 71 F HA -0.187 4.317 4.527 -0.038 0.000 0.298 71 F C 2.863 178.678 175.800 0.025 0.000 1.104 71 F CA 1.929 60.021 58.000 0.153 0.000 1.232 71 F CB -0.369 38.710 39.000 0.132 0.000 0.987 71 F HN 0.178 nan 8.300 nan 0.000 0.475 72 S N -0.661 115.247 115.700 0.347 0.000 2.370 72 S HA -0.281 4.169 4.470 -0.033 0.000 0.226 72 S C 1.980 176.646 174.600 0.111 0.000 1.033 72 S CA 1.555 59.898 58.200 0.238 0.000 1.011 72 S CB -0.467 63.017 63.200 0.475 0.000 0.852 72 S HN 0.485 nan 8.310 nan 0.000 0.457 73 E N 0.752 121.015 120.200 0.104 0.000 2.077 73 E HA -0.125 4.205 4.350 -0.033 0.000 0.193 73 E C 2.250 178.837 176.600 -0.021 0.000 0.989 73 E CA 1.077 57.490 56.400 0.022 0.000 0.800 73 E CB -0.487 29.164 29.700 -0.081 0.000 0.746 73 E HN 0.514 nan 8.360 nan 0.000 0.452 74 G N 1.301 110.058 108.800 -0.073 0.000 2.440 74 G HA2 -0.270 3.670 3.960 -0.033 0.000 0.218 74 G HA3 -0.270 3.670 3.960 -0.033 0.000 0.218 74 G C 1.576 176.474 174.900 -0.003 0.000 1.154 74 G CA 0.786 45.863 45.100 -0.039 0.000 0.767 74 G HN 0.230 nan 8.290 nan 0.000 0.552 75 L N 1.340 122.532 121.223 -0.052 0.000 2.079 75 L HA -0.122 4.198 4.340 -0.033 0.000 0.210 75 L C 2.950 179.760 176.870 -0.100 0.000 1.081 75 L CA 1.605 56.365 54.840 -0.134 0.000 0.752 75 L CB -0.241 41.636 42.059 -0.303 0.000 0.896 75 L HN 0.457 nan 8.230 nan 0.000 0.433 76 S N -2.986 112.682 115.700 -0.054 0.000 2.605 76 S HA -0.016 4.434 4.470 -0.033 0.000 0.217 76 S C 0.678 175.086 174.600 -0.320 0.000 0.958 76 S CA -0.151 57.964 58.200 -0.141 0.000 0.919 76 S CB -0.278 62.846 63.200 -0.126 0.000 0.780 76 S HN 0.473 nan 8.310 nan 0.000 0.507 77 H N 0.381 119.380 119.070 -0.118 0.000 2.549 77 H HA 0.470 5.006 4.556 -0.033 0.000 0.253 77 H C 0.957 176.212 175.328 -0.122 0.000 1.170 77 H CA -0.364 55.607 56.048 -0.129 0.000 0.943 77 H CB 0.106 29.764 29.762 -0.172 0.000 1.849 77 H HN 0.202 nan 8.280 nan 0.000 0.603 78 L N 0.736 121.925 121.223 -0.058 0.000 2.187 78 L HA -0.173 4.148 4.340 -0.033 0.000 0.213 78 L C 1.787 178.606 176.870 -0.086 0.000 1.100 78 L CA 1.546 56.344 54.840 -0.069 0.000 0.765 78 L CB -0.046 41.951 42.059 -0.105 0.000 0.904 78 L HN 0.546 nan 8.230 nan 0.000 0.437 79 D N -1.867 118.472 120.400 -0.103 0.000 2.339 79 D HA -0.117 4.504 4.640 -0.033 0.000 0.217 79 D C 0.786 177.046 176.300 -0.066 0.000 1.050 79 D CA 0.267 54.199 54.000 -0.113 0.000 0.856 79 D CB -0.138 40.575 40.800 -0.145 0.000 0.922 79 D HN 0.203 nan 8.370 nan 0.000 0.518 80 N N 0.221 118.900 118.700 -0.036 0.000 2.571 80 N HA 0.166 4.886 4.740 -0.033 0.000 0.298 80 N C 1.079 176.557 175.510 -0.053 0.000 1.671 80 N CA -0.219 52.810 53.050 -0.034 0.000 0.900 80 N CB 0.040 38.525 38.487 -0.004 0.000 1.365 80 N HN -0.017 nan 8.380 nan 0.000 0.493 81 L N 0.017 121.219 121.223 -0.035 0.000 2.042 81 L HA -0.182 4.138 4.340 -0.033 0.000 0.210 81 L C 2.017 178.891 176.870 0.007 0.000 1.076 81 L CA 1.302 56.155 54.840 0.021 0.000 0.749 81 L CB -0.141 41.974 42.059 0.094 0.000 0.893 81 L HN 0.279 nan 8.230 nan 0.000 0.432 82 K N -0.228 120.106 120.400 -0.110 0.000 2.032 82 K HA -0.137 4.163 4.320 -0.033 0.000 0.209 82 K C 2.092 178.596 176.600 -0.160 0.000 1.048 82 K CA 1.440 57.548 56.287 -0.298 0.000 0.927 82 K CB -0.504 31.718 32.500 -0.464 0.000 0.712 82 K HN 0.399 nan 8.250 nan 0.000 0.441 83 G N -0.189 108.543 108.800 -0.114 0.000 2.394 83 G HA2 -0.203 3.737 3.960 -0.033 0.000 0.215 83 G HA3 -0.203 3.737 3.960 -0.033 0.000 0.215 83 G C 1.491 176.320 174.900 -0.118 0.000 1.165 83 G CA 1.131 46.183 45.100 -0.079 0.000 0.784 83 G HN 0.212 nan 8.290 nan 0.000 0.535 84 T N 0.980 115.407 114.554 -0.211 0.000 2.684 84 T HA -0.084 4.246 4.350 -0.033 0.000 0.267 84 T C 1.619 176.096 174.700 -0.373 0.000 1.036 84 T CA 0.931 62.792 62.100 -0.398 0.000 1.148 84 T CB -0.289 68.209 68.868 -0.618 0.000 0.863 84 T HN 0.199 nan 8.240 nan 0.000 0.436 85 F N 0.922 120.806 119.950 -0.111 0.000 2.731 85 F HA 0.475 4.986 4.527 -0.026 0.000 0.304 85 F C 1.926 177.722 175.800 -0.007 0.000 1.133 85 F CA -0.765 57.181 58.000 -0.089 0.000 1.380 85 F CB -0.722 38.195 39.000 -0.139 0.000 1.079 85 F HN 0.101 nan 8.300 nan 0.000 0.550 86 A N 0.268 123.182 122.820 0.157 0.000 1.865 86 A HA -0.170 4.131 4.320 -0.033 0.000 0.217 86 A C 2.448 180.066 177.584 0.056 0.000 1.191 86 A CA 1.463 53.600 52.037 0.167 0.000 0.623 86 A CB -0.244 18.818 19.000 0.104 0.000 0.826 86 A HN 0.075 nan 8.150 nan 0.000 0.444 87 K N -0.856 119.564 120.400 0.033 0.000 2.155 87 K HA 0.003 4.304 4.320 -0.033 0.000 0.203 87 K C 1.829 178.445 176.600 0.028 0.000 1.052 87 K CA 0.798 57.091 56.287 0.009 0.000 0.948 87 K CB -0.586 31.914 32.500 -0.000 0.000 0.728 87 K HN 0.427 nan 8.250 nan 0.000 0.448 88 L N 1.095 122.367 121.223 0.082 0.000 2.072 88 L HA -0.065 4.255 4.340 -0.033 0.000 0.205 88 L C 2.456 179.408 176.870 0.135 0.000 1.079 88 L CA 1.532 56.460 54.840 0.147 0.000 0.752 88 L CB -0.764 41.429 42.059 0.225 0.000 0.906 88 L HN 0.070 nan 8.230 nan 0.000 0.436 89 S N -0.768 114.933 115.700 0.001 0.000 2.356 89 S HA -0.236 4.215 4.470 -0.033 0.000 0.223 89 S C 1.906 176.413 174.600 -0.154 0.000 1.032 89 S CA 1.604 59.721 58.200 -0.139 0.000 1.005 89 S CB -0.325 62.741 63.200 -0.222 0.000 0.867 89 S HN 0.579 nan 8.310 nan 0.000 0.449 90 E N 0.242 120.356 120.200 -0.143 0.000 2.086 90 E HA -0.221 4.109 4.350 -0.033 0.000 0.200 90 E C 2.109 178.640 176.600 -0.116 0.000 1.012 90 E CA 1.624 57.938 56.400 -0.143 0.000 0.812 90 E CB -0.368 29.271 29.700 -0.102 0.000 0.743 90 E HN 0.505 nan 8.360 nan 0.000 0.453 91 L N 0.360 121.540 121.223 -0.071 0.000 2.017 91 L HA -0.187 4.133 4.340 -0.033 0.000 0.208 91 L C 2.054 178.826 176.870 -0.162 0.000 1.073 91 L CA 2.009 56.778 54.840 -0.118 0.000 0.745 91 L CB -0.366 41.615 42.059 -0.130 0.000 0.894 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -1.593 117.422 119.070 -0.091 0.000 2.357 92 H HA -0.100 4.437 4.556 -0.033 0.000 0.301 92 H C 2.258 177.557 175.328 -0.048 0.000 1.082 92 H CA 1.997 58.028 56.048 -0.028 0.000 1.342 92 H CB -0.506 29.310 29.762 0.090 0.000 1.389 92 H HN 0.436 nan 8.280 nan 0.000 0.511 93 C N 0.044 119.304 119.300 -0.067 0.000 2.518 93 C HA -0.042 4.399 4.460 -0.033 0.000 0.279 93 C C 2.221 177.071 174.990 -0.233 0.000 1.279 93 C CA 0.594 59.382 59.018 -0.383 0.000 1.703 93 C CB -0.152 26.979 27.740 -1.016 0.000 2.072 93 C HN 0.597 nan 8.230 nan 0.000 0.487 94 D N 0.428 120.699 120.400 -0.215 0.000 2.137 94 D HA -0.073 4.547 4.640 -0.033 0.000 0.202 94 D C 2.091 178.239 176.300 -0.253 0.000 0.970 94 D CA 1.102 55.012 54.000 -0.150 0.000 0.837 94 D CB -0.306 40.424 40.800 -0.115 0.000 0.981 94 D HN 0.517 nan 8.370 nan 0.000 0.475 95 K N -0.120 120.112 120.400 -0.279 0.000 2.276 95 K HA 0.153 4.454 4.320 -0.033 0.000 0.198 95 K C 1.769 178.109 176.600 -0.433 0.000 1.052 95 K CA 0.173 56.275 56.287 -0.308 0.000 0.984 95 K CB 0.418 32.810 32.500 -0.180 0.000 0.836 95 K HN 0.002 nan 8.250 nan 0.000 0.490 96 L N -0.166 120.844 121.223 -0.356 0.000 2.609 96 L HA 0.150 4.470 4.340 -0.033 0.000 0.230 96 L C -0.270 176.587 176.870 -0.021 0.000 1.087 96 L CA -0.186 54.542 54.840 -0.187 0.000 0.874 96 L CB 0.170 42.135 42.059 -0.156 0.000 1.114 96 L HN 0.276 nan 8.230 nan 0.000 0.488 97 H N -0.888 118.267 119.070 0.142 0.000 2.770 97 H HA -0.108 4.427 4.556 -0.035 0.000 0.309 97 H C -0.175 175.304 175.328 0.252 0.000 1.206 97 H CA 0.166 56.342 56.048 0.214 0.000 1.147 97 H CB -2.199 27.672 29.762 0.182 0.000 1.422 97 H HN 0.030 nan 8.280 nan 0.000 0.420 98 V N 1.216 121.248 119.914 0.197 0.000 2.427 98 V HA 0.014 4.115 4.120 -0.033 0.000 0.268 98 V C 1.123 177.170 176.094 -0.077 0.000 1.046 98 V CA -0.182 62.059 62.300 -0.099 0.000 0.970 98 V CB 1.227 32.839 31.823 -0.352 0.000 1.001 98 V HN 0.356 nan 8.190 nan 0.000 0.476 99 D N 6.601 126.945 120.400 -0.094 0.000 2.455 99 D HA 0.108 4.728 4.640 -0.033 0.000 0.241 99 D C -1.497 174.539 176.300 -0.440 0.000 1.138 99 D CA -0.981 52.897 54.000 -0.203 0.000 0.877 99 D CB 1.452 42.181 40.800 -0.120 0.000 1.187 99 D HN 0.273 nan 8.370 nan 0.000 0.451 100 P HA -0.161 nan 4.420 nan 0.000 0.219 100 P C 0.829 177.984 177.300 -0.241 0.000 1.146 100 P CA 0.962 63.874 63.100 -0.313 0.000 0.808 100 P CB 0.134 31.821 31.700 -0.022 0.000 0.779 101 E N -0.001 120.091 120.200 -0.181 0.000 2.204 101 E HA -0.199 4.132 4.350 -0.033 0.000 0.195 101 E C 1.675 178.217 176.600 -0.097 0.000 0.990 101 E CA 1.389 57.735 56.400 -0.091 0.000 0.821 101 E CB -0.944 28.713 29.700 -0.072 0.000 0.750 101 E HN 0.150 nan 8.360 nan 0.000 0.477 102 N N -0.305 118.282 118.700 -0.188 0.000 2.309 102 N HA -0.111 4.609 4.740 -0.033 0.000 0.182 102 N C 1.206 176.667 175.510 -0.082 0.000 1.018 102 N CA 0.974 53.943 53.050 -0.135 0.000 0.876 102 N CB -0.240 38.157 38.487 -0.151 0.000 0.972 102 N HN 0.253 nan 8.380 nan 0.000 0.434 103 F N 1.536 121.482 119.950 -0.006 0.000 2.186 103 F HA 0.023 4.538 4.527 -0.021 0.000 0.299 103 F C 2.495 178.301 175.800 0.010 0.000 1.090 103 F CA 0.503 58.487 58.000 -0.027 0.000 1.307 103 F CB -0.680 38.276 39.000 -0.074 0.000 1.019 103 F HN -0.005 nan 8.300 nan 0.000 0.489 104 R N 0.988 121.587 120.500 0.165 0.000 2.081 104 R HA -0.128 4.192 4.340 -0.033 0.000 0.235 104 R C 2.158 178.506 176.300 0.080 0.000 1.131 104 R CA 1.192 57.361 56.100 0.115 0.000 0.960 104 R CB -0.662 29.682 30.300 0.073 0.000 0.856 104 R HN 0.329 nan 8.270 nan 0.000 0.436 105 L N 0.680 121.909 121.223 0.010 0.000 2.046 105 L HA -0.211 4.109 4.340 -0.033 0.000 0.208 105 L C 2.539 179.446 176.870 0.061 0.000 1.077 105 L CA 0.698 55.494 54.840 -0.072 0.000 0.747 105 L CB -0.476 41.372 42.059 -0.351 0.000 0.896 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.267 121.558 121.223 0.114 0.000 2.093 106 L HA -0.048 4.272 4.340 -0.033 0.000 0.208 106 L C 2.342 179.321 176.870 0.182 0.000 1.085 106 L CA 2.024 56.967 54.840 0.171 0.000 0.755 106 L CB -1.115 41.076 42.059 0.220 0.000 0.904 106 L HN 0.124 nan 8.230 nan 0.000 0.435 107 G N -0.668 108.261 108.800 0.214 0.000 2.446 107 G HA2 -0.321 3.619 3.960 -0.033 0.000 0.217 107 G HA3 -0.321 3.619 3.960 -0.033 0.000 0.217 107 G C 1.463 176.448 174.900 0.142 0.000 1.168 107 G CA 0.862 46.094 45.100 0.221 0.000 0.771 107 G HN 0.442 nan 8.290 nan 0.000 0.551 108 N N 0.206 118.987 118.700 0.134 0.000 2.188 108 N HA -0.070 4.650 4.740 -0.033 0.000 0.184 108 N C 2.363 177.940 175.510 0.112 0.000 1.018 108 N CA 0.908 54.035 53.050 0.127 0.000 0.858 108 N CB -0.445 38.118 38.487 0.127 0.000 0.989 108 N HN 0.181 nan 8.380 nan 0.000 0.426 109 V N 1.387 121.375 119.914 0.124 0.000 2.343 109 V HA -0.185 3.915 4.120 -0.033 0.000 0.247 109 V C 2.346 178.452 176.094 0.020 0.000 1.051 109 V CA 1.062 63.418 62.300 0.092 0.000 1.036 109 V CB -0.538 31.361 31.823 0.127 0.000 0.654 109 V HN 0.215 nan 8.190 nan 0.000 0.451 110 L N 0.088 121.311 121.223 0.001 0.000 2.046 110 L HA -0.113 4.207 4.340 -0.033 0.000 0.208 110 L C 2.334 179.142 176.870 -0.104 0.000 1.077 110 L CA 1.839 56.629 54.840 -0.083 0.000 0.747 110 L CB -0.560 41.392 42.059 -0.179 0.000 0.896 110 L HN 0.138 nan 8.230 nan 0.000 0.432 111 V N -0.185 119.711 119.914 -0.031 0.000 2.407 111 V HA -0.271 3.829 4.120 -0.033 0.000 0.248 111 V C 2.526 178.561 176.094 -0.098 0.000 1.055 111 V CA 1.458 63.739 62.300 -0.030 0.000 1.049 111 V CB -0.593 31.324 31.823 0.157 0.000 0.662 111 V HN 0.381 nan 8.190 nan 0.000 0.455 112 I N -0.185 120.370 120.570 -0.024 0.000 2.252 112 I HA -0.157 3.993 4.170 -0.033 0.000 0.245 112 I C 2.455 178.540 176.117 -0.053 0.000 1.102 112 I CA 1.470 62.763 61.300 -0.012 0.000 1.385 112 I CB -1.025 36.984 38.000 0.016 0.000 1.064 112 I HN 0.188 nan 8.210 nan 0.000 0.414 113 V N 1.092 120.958 119.914 -0.081 0.000 2.358 113 V HA -0.231 3.869 4.120 -0.033 0.000 0.246 113 V C 2.631 178.670 176.094 -0.092 0.000 1.047 113 V CA 1.269 63.537 62.300 -0.053 0.000 1.035 113 V CB -0.525 31.237 31.823 -0.102 0.000 0.658 113 V HN 0.306 nan 8.190 nan 0.000 0.452 114 L N -0.074 120.980 121.223 -0.282 0.000 2.012 114 L HA -0.221 4.099 4.340 -0.033 0.000 0.210 114 L C 2.732 179.339 176.870 -0.439 0.000 1.073 114 L CA 2.016 56.611 54.840 -0.409 0.000 0.748 114 L CB -0.804 40.744 42.059 -0.851 0.000 0.891 114 L HN 0.381 nan 8.230 nan 0.000 0.431 115 S N -1.040 114.311 115.700 -0.581 0.000 2.370 115 S HA -0.285 4.165 4.470 -0.033 0.000 0.226 115 S C 2.037 176.645 174.600 0.013 0.000 1.033 115 S CA 1.639 59.718 58.200 -0.201 0.000 1.011 115 S CB -0.280 62.931 63.200 0.017 0.000 0.852 115 S HN 0.575 nan 8.310 nan 0.000 0.457 116 H N 0.130 119.163 119.070 -0.062 0.000 2.352 116 H HA -0.051 4.485 4.556 -0.032 0.000 0.299 116 H C 2.110 177.386 175.328 -0.085 0.000 1.097 116 H CA 2.397 58.421 56.048 -0.042 0.000 1.311 116 H CB -0.384 29.367 29.762 -0.018 0.000 1.377 116 H HN 0.552 nan 8.280 nan 0.000 0.504 117 H N -1.820 117.147 119.070 -0.173 0.000 2.363 117 H HA -0.076 4.460 4.556 -0.033 0.000 0.301 117 H C 1.278 176.328 175.328 -0.463 0.000 1.074 117 H CA 1.409 57.223 56.048 -0.389 0.000 1.354 117 H CB 0.138 29.565 29.762 -0.559 0.000 1.397 117 H HN 0.384 nan 8.280 nan 0.000 0.516 118 F N -0.049 119.897 119.950 -0.008 0.000 2.714 118 F HA 0.168 4.674 4.527 -0.034 0.000 0.294 118 F C 1.875 177.690 175.800 0.025 0.000 1.120 118 F CA 0.640 58.647 58.000 0.012 0.000 1.398 118 F CB 0.193 39.220 39.000 0.045 0.000 1.120 118 F HN 0.246 nan 8.300 nan 0.000 0.589 119 G N 0.796 109.689 108.800 0.154 0.000 2.583 119 G HA2 -0.450 3.490 3.960 -0.033 0.000 0.292 119 G HA3 -0.450 3.490 3.960 -0.033 0.000 0.292 119 G C 1.261 176.263 174.900 0.171 0.000 1.203 119 G CA 0.591 45.754 45.100 0.105 0.000 0.987 119 G HN 0.246 nan 8.290 nan 0.000 0.554 120 K N 0.528 121.000 120.400 0.119 0.000 2.113 120 K HA -0.163 4.137 4.320 -0.033 0.000 0.208 120 K C 2.497 179.170 176.600 0.122 0.000 1.047 120 K CA 2.152 58.502 56.287 0.104 0.000 0.928 120 K CB -0.234 32.307 32.500 0.069 0.000 0.716 120 K HN 0.601 nan 8.250 nan 0.000 0.446 121 E N -0.255 120.038 120.200 0.155 0.000 2.160 121 E HA -0.198 4.132 4.350 -0.033 0.000 0.195 121 E C 0.091 176.783 176.600 0.153 0.000 0.991 121 E CA 0.611 57.094 56.400 0.139 0.000 0.810 121 E CB -0.045 29.754 29.700 0.166 0.000 0.742 121 E HN 0.172 nan 8.360 nan 0.000 0.466 122 F N 3.125 123.111 119.950 0.061 0.000 2.678 122 F HA 0.078 4.584 4.527 -0.036 0.000 0.358 122 F C 0.154 175.981 175.800 0.045 0.000 1.256 122 F CA -0.093 57.928 58.000 0.036 0.000 1.278 122 F CB -0.486 38.557 39.000 0.072 0.000 1.681 122 F HN -0.119 nan 8.300 nan 0.000 0.661 123 T N 1.878 116.361 114.554 -0.118 0.000 2.766 123 T HA 0.174 4.505 4.350 -0.033 0.000 0.295 123 T C -1.501 173.086 174.700 -0.187 0.000 1.024 123 T CA -1.405 60.637 62.100 -0.097 0.000 1.018 123 T CB 0.930 69.759 68.868 -0.065 0.000 1.002 123 T HN 0.175 nan 8.240 nan 0.000 0.532 124 P HA -0.117 nan 4.420 nan 0.000 0.217 124 P C 1.553 178.783 177.300 -0.118 0.000 1.148 124 P CA 1.153 64.200 63.100 -0.089 0.000 0.828 124 P CB 0.004 31.684 31.700 -0.032 0.000 0.783 125 Q N -1.145 118.591 119.800 -0.106 0.000 2.123 125 Q HA -0.071 4.249 4.340 -0.033 0.000 0.199 125 Q C 2.128 178.055 176.000 -0.121 0.000 0.966 125 Q CA 1.110 56.861 55.803 -0.087 0.000 0.845 125 Q CB -1.212 27.492 28.738 -0.057 0.000 0.907 125 Q HN 0.092 nan 8.270 nan 0.000 0.439 126 V N 0.660 120.456 119.914 -0.197 0.000 2.358 126 V HA -0.288 3.813 4.120 -0.033 0.000 0.246 126 V C 2.328 178.237 176.094 -0.308 0.000 1.047 126 V CA 1.999 64.169 62.300 -0.217 0.000 1.035 126 V CB -0.619 31.044 31.823 -0.266 0.000 0.658 126 V HN 0.450 nan 8.190 nan 0.000 0.452 127 Q N 0.186 119.606 119.800 -0.633 0.000 2.077 127 Q HA -0.270 4.050 4.340 -0.033 0.000 0.206 127 Q C 2.258 178.237 176.000 -0.034 0.000 0.989 127 Q CA 2.318 57.860 55.803 -0.435 0.000 0.853 127 Q CB -0.317 28.242 28.738 -0.298 0.000 0.907 127 Q HN 0.623 nan 8.270 nan 0.000 0.418 128 A N 0.709 123.498 122.820 -0.052 0.000 1.908 128 A HA -0.156 4.144 4.320 -0.033 0.000 0.218 128 A C 2.286 179.881 177.584 0.018 0.000 1.181 128 A CA 1.861 53.900 52.037 0.002 0.000 0.627 128 A CB -1.018 17.974 19.000 -0.015 0.000 0.818 128 A HN 0.593 nan 8.150 nan 0.000 0.445 129 A N -1.719 121.098 122.820 -0.006 0.000 1.933 129 A HA -0.068 4.233 4.320 -0.033 0.000 0.218 129 A C 2.083 179.638 177.584 -0.048 0.000 1.175 129 A CA 1.507 53.519 52.037 -0.041 0.000 0.628 129 A CB -0.769 18.180 19.000 -0.086 0.000 0.814 129 A HN 0.580 nan 8.150 nan 0.000 0.444 130 Y N 0.326 120.646 120.300 0.034 0.000 2.224 130 Y HA -0.218 4.311 4.550 -0.035 0.000 0.289 130 Y C 2.838 178.799 175.900 0.102 0.000 1.146 130 Y CA 1.739 59.900 58.100 0.102 0.000 1.182 130 Y CB -0.076 38.530 38.460 0.243 0.000 0.983 130 Y HN 0.323 nan 8.280 nan 0.000 0.524 131 Q N 0.568 120.500 119.800 0.221 0.000 2.096 131 Q HA -0.226 4.094 4.340 -0.033 0.000 0.204 131 Q C 2.022 178.086 176.000 0.105 0.000 0.982 131 Q CA 1.561 57.458 55.803 0.157 0.000 0.850 131 Q CB -0.369 28.441 28.738 0.121 0.000 0.901 131 Q HN 0.522 nan 8.270 nan 0.000 0.422 132 K N -0.002 120.436 120.400 0.063 0.000 2.026 132 K HA -0.097 4.203 4.320 -0.033 0.000 0.208 132 K C 2.273 178.892 176.600 0.032 0.000 1.048 132 K CA 1.347 57.656 56.287 0.035 0.000 0.929 132 K CB -0.152 32.352 32.500 0.007 0.000 0.713 132 K HN -0.014 nan 8.250 nan 0.000 0.439 133 V N 1.533 121.453 119.914 0.010 0.000 2.255 133 V HA -0.253 3.848 4.120 -0.033 0.000 0.247 133 V C 2.425 178.591 176.094 0.120 0.000 1.051 133 V CA 2.085 64.394 62.300 0.015 0.000 1.018 133 V CB -0.718 31.053 31.823 -0.087 0.000 0.641 133 V HN 0.281 nan 8.190 nan 0.000 0.445 134 V N -0.594 119.439 119.914 0.197 0.000 2.490 134 V HA -0.132 3.968 4.120 -0.033 0.000 0.250 134 V C 2.454 178.638 176.094 0.151 0.000 1.061 134 V CA 1.903 64.360 62.300 0.262 0.000 1.064 134 V CB -1.346 30.648 31.823 0.284 0.000 0.670 134 V HN 0.395 nan 8.190 nan 0.000 0.461 135 A N 1.394 124.280 122.820 0.110 0.000 1.898 135 A HA 0.084 4.384 4.320 -0.033 0.000 0.216 135 A C 2.417 180.027 177.584 0.043 0.000 1.181 135 A CA 1.868 53.952 52.037 0.078 0.000 0.620 135 A CB -1.516 17.526 19.000 0.070 0.000 0.819 135 A HN 0.709 nan 8.150 nan 0.000 0.442 136 G N -0.490 108.328 108.800 0.031 0.000 2.446 136 G HA2 -0.155 3.785 3.960 -0.033 0.000 0.217 136 G HA3 -0.155 3.785 3.960 -0.033 0.000 0.217 136 G C 1.516 176.389 174.900 -0.045 0.000 1.168 136 G CA 1.334 46.436 45.100 0.004 0.000 0.771 136 G HN 0.320 nan 8.290 nan 0.000 0.551 137 V N 1.381 121.243 119.914 -0.087 0.000 2.358 137 V HA -0.069 4.031 4.120 -0.033 0.000 0.246 137 V C 3.303 179.159 176.094 -0.397 0.000 1.047 137 V CA 1.917 64.022 62.300 -0.325 0.000 1.035 137 V CB -0.689 30.839 31.823 -0.492 0.000 0.658 137 V HN 0.485 nan 8.190 nan 0.000 0.452 138 A N 0.312 123.024 122.820 -0.179 0.000 1.902 138 A HA -0.232 4.068 4.320 -0.033 0.000 0.217 138 A C 2.082 179.622 177.584 -0.073 0.000 1.181 138 A CA 2.009 53.983 52.037 -0.105 0.000 0.623 138 A CB -0.686 18.361 19.000 0.078 0.000 0.818 138 A HN 0.568 nan 8.150 nan 0.000 0.443 139 N N 0.473 119.167 118.700 -0.010 0.000 2.104 139 N HA -0.144 4.577 4.740 -0.033 0.000 0.190 139 N C 1.897 177.428 175.510 0.036 0.000 1.024 139 N CA 1.689 54.781 53.050 0.070 0.000 0.853 139 N CB -0.587 37.946 38.487 0.076 0.000 1.008 139 N HN 0.475 nan 8.380 nan 0.000 0.424 140 A N 1.050 123.824 122.820 -0.077 0.000 1.902 140 A HA -0.068 4.232 4.320 -0.033 0.000 0.217 140 A C 2.092 179.635 177.584 -0.069 0.000 1.181 140 A CA 0.869 52.873 52.037 -0.054 0.000 0.623 140 A CB -0.573 18.405 19.000 -0.036 0.000 0.818 140 A HN 0.144 nan 8.150 nan 0.000 0.443 141 L N -0.618 120.337 121.223 -0.447 0.000 2.127 141 L HA -0.120 4.201 4.340 -0.033 0.000 0.211 141 L C 2.668 179.276 176.870 -0.437 0.000 1.089 141 L CA 1.991 56.411 54.840 -0.700 0.000 0.757 141 L CB -1.366 39.811 42.059 -1.470 0.000 0.899 141 L HN 0.453 nan 8.230 nan 0.000 0.434 142 A N -1.461 121.275 122.820 -0.139 0.000 2.251 142 A HA -0.100 4.200 4.320 -0.033 0.000 0.209 142 A C 1.991 179.437 177.584 -0.231 0.000 1.187 142 A CA 0.298 52.394 52.037 0.098 0.000 0.823 142 A CB -0.775 18.406 19.000 0.302 0.000 0.846 142 A HN 0.653 nan 8.150 nan 0.000 0.486 143 H N -0.367 118.542 119.070 -0.268 0.000 2.457 143 H HA -0.016 4.519 4.556 -0.035 0.000 0.294 143 H C 1.166 176.322 175.328 -0.288 0.000 1.064 143 H CA 1.642 57.499 56.048 -0.318 0.000 1.330 143 H CB -0.171 29.584 29.762 -0.011 0.000 1.395 143 H HN 0.218 nan 8.280 nan 0.000 0.541 144 K N 0.682 120.661 120.400 -0.703 0.000 2.360 144 K HA -0.062 4.238 4.320 -0.033 0.000 0.201 144 K C 1.638 178.036 176.600 -0.336 0.000 1.046 144 K CA 0.620 56.597 56.287 -0.516 0.000 0.945 144 K CB -0.520 31.675 32.500 -0.508 0.000 0.750 144 K HN 0.357 nan 8.250 nan 0.000 0.464 145 Y N -0.140 120.011 120.300 -0.249 0.000 2.314 145 Y HA -0.060 4.481 4.550 -0.016 0.000 0.293 145 Y C 0.774 176.642 175.900 -0.053 0.000 1.129 145 Y CA 0.709 58.728 58.100 -0.134 0.000 1.201 145 Y CB -0.450 37.952 38.460 -0.097 0.000 0.999 145 Y HN 0.202 nan 8.280 nan 0.000 0.541 146 H N 0.000 119.172 119.070 0.169 0.000 2.539 146 H HA 0.000 4.532 4.556 -0.040 0.000 0.296 146 H CA 0.000 56.119 56.048 0.118 0.000 1.023 146 H CB 0.000 29.835 29.762 0.121 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496