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 1sdl_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.789 176.094 -0.508 0.000 1.182 1 V CA 0.000 62.059 62.300 -0.402 0.000 1.235 1 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 2 H N 2.855 121.912 119.070 -0.022 0.000 2.736 2 H HA 0.793 5.348 4.556 -0.001 0.000 0.271 2 H C -0.633 174.678 175.328 -0.028 0.000 1.184 2 H CA -0.426 55.609 56.048 -0.022 0.000 1.378 2 H CB 1.328 31.080 29.762 -0.017 0.000 1.428 2 H HN 0.662 nan 8.280 nan 0.000 0.500 3 L N 2.338 123.585 121.223 0.041 0.000 2.325 3 L HA 0.434 4.773 4.340 -0.001 0.000 0.278 3 L C 0.744 177.618 176.870 0.007 0.000 1.023 3 L CA -0.943 53.900 54.840 0.005 0.000 0.811 3 L CB 1.928 43.963 42.059 -0.040 0.000 1.249 3 L HN 0.609 nan 8.230 nan 0.000 0.431 4 T N -1.410 113.143 114.554 -0.002 0.000 2.788 4 T HA 0.265 4.614 4.350 -0.001 0.000 0.280 4 T C -2.005 172.685 174.700 -0.015 0.000 0.984 4 T CA -1.578 60.519 62.100 -0.005 0.000 0.972 4 T CB 1.058 69.922 68.868 -0.007 0.000 1.039 4 T HN 0.309 nan 8.240 nan 0.000 0.530 5 P HA -0.021 nan 4.420 nan 0.000 0.218 5 P C 1.442 178.730 177.300 -0.020 0.000 1.149 5 P CA 0.959 64.048 63.100 -0.018 0.000 0.817 5 P CB 0.050 31.742 31.700 -0.013 0.000 0.785 6 E N 0.381 120.570 120.200 -0.018 0.000 2.072 6 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 6 E C 1.721 178.305 176.600 -0.027 0.000 0.985 6 E CA 1.177 57.565 56.400 -0.019 0.000 0.801 6 E CB -0.235 29.455 29.700 -0.016 0.000 0.750 6 E HN 0.250 nan 8.360 nan 0.000 0.452 7 E N 0.241 120.421 120.200 -0.034 0.000 2.072 7 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 7 E C 2.102 178.660 176.600 -0.071 0.000 0.985 7 E CA 0.996 57.365 56.400 -0.052 0.000 0.801 7 E CB 0.021 29.689 29.700 -0.053 0.000 0.750 7 E HN 0.037 nan 8.360 nan 0.000 0.452 8 K N 0.545 120.909 120.400 -0.060 0.000 2.032 8 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 8 K C 2.253 178.823 176.600 -0.050 0.000 1.048 8 K CA 1.481 57.728 56.287 -0.066 0.000 0.927 8 K CB -0.086 32.385 32.500 -0.049 0.000 0.712 8 K HN -0.082 nan 8.250 nan 0.000 0.441 9 S N -0.073 115.609 115.700 -0.031 0.000 2.368 9 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 9 S C 1.987 176.586 174.600 -0.002 0.000 1.029 9 S CA 1.070 59.262 58.200 -0.012 0.000 0.988 9 S CB -0.279 62.916 63.200 -0.009 0.000 0.838 9 S HN 0.473 nan 8.310 nan 0.000 0.462 10 A N 1.048 123.861 122.820 -0.011 0.000 1.898 10 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 10 A C 2.333 179.943 177.584 0.043 0.000 1.181 10 A CA 1.324 53.365 52.037 0.007 0.000 0.620 10 A CB -0.885 18.109 19.000 -0.009 0.000 0.819 10 A HN 0.327 nan 8.150 nan 0.000 0.442 11 V N -0.312 119.585 119.914 -0.029 0.000 2.295 11 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 11 V C 2.792 178.944 176.094 0.097 0.000 1.049 11 V CA 2.547 64.790 62.300 -0.095 0.000 1.024 11 V CB -1.063 30.515 31.823 -0.407 0.000 0.648 11 V HN 0.618 nan 8.190 nan 0.000 0.447 12 T N 0.210 114.795 114.554 0.052 0.000 2.746 12 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 12 T C 2.022 176.820 174.700 0.163 0.000 1.039 12 T CA 1.623 63.786 62.100 0.106 0.000 1.142 12 T CB -0.428 68.464 68.868 0.040 0.000 0.866 12 T HN 0.572 nan 8.240 nan 0.000 0.444 13 A N 1.322 124.208 122.820 0.109 0.000 1.877 13 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 13 A C 2.320 179.959 177.584 0.091 0.000 1.186 13 A CA 1.041 53.128 52.037 0.085 0.000 0.620 13 A CB -0.856 18.168 19.000 0.041 0.000 0.822 13 A HN 0.420 nan 8.150 nan 0.000 0.443 14 L N -1.347 119.940 121.223 0.106 0.000 2.046 14 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 14 L C 2.500 179.455 176.870 0.142 0.000 1.077 14 L CA 1.783 56.617 54.840 -0.011 0.000 0.747 14 L CB -0.599 41.481 42.059 0.034 0.000 0.896 14 L HN 0.792 nan 8.230 nan 0.000 0.432 15 W N 0.882 122.277 121.300 0.157 0.000 2.342 15 W HA -0.170 4.490 4.660 -0.001 0.000 0.297 15 W C 1.854 178.465 176.519 0.155 0.000 1.213 15 W CA 1.474 58.938 57.345 0.198 0.000 1.251 15 W CB -0.294 29.302 29.460 0.227 0.000 1.136 15 W HN 0.264 nan 8.180 nan 0.000 0.526 16 G N 0.382 109.323 108.800 0.235 0.000 2.559 16 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 16 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 16 G C 1.430 176.374 174.900 0.074 0.000 1.126 16 G CA 0.457 45.636 45.100 0.132 0.000 0.778 16 G HN 0.251 nan 8.290 nan 0.000 0.543 17 K N -0.321 120.142 120.400 0.105 0.000 2.367 17 K HA 0.232 4.551 4.320 -0.001 0.000 0.194 17 K C 0.330 177.078 176.600 0.247 0.000 1.027 17 K CA -0.342 56.056 56.287 0.185 0.000 1.075 17 K CB 1.024 33.685 32.500 0.268 0.000 0.845 17 K HN 0.093 nan 8.250 nan 0.000 0.529 18 V N 3.084 123.046 119.914 0.080 0.000 2.655 18 V HA -0.061 4.058 4.120 -0.001 0.000 0.300 18 V C 0.322 176.309 176.094 -0.178 0.000 1.044 18 V CA -0.277 61.949 62.300 -0.124 0.000 1.095 18 V CB 0.567 32.013 31.823 -0.628 0.000 0.952 18 V HN 0.293 nan 8.190 nan 0.000 0.485 19 N N 4.442 123.040 118.700 -0.171 0.000 2.469 19 N HA 0.084 4.823 4.740 -0.001 0.000 0.239 19 N C 0.851 176.211 175.510 -0.251 0.000 1.053 19 N CA -0.059 52.905 53.050 -0.143 0.000 0.937 19 N CB 1.630 40.100 38.487 -0.028 0.000 1.163 19 N HN 0.536 nan 8.380 nan 0.000 0.509 20 V N 1.446 121.242 119.914 -0.197 0.000 2.407 20 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 20 V C 1.286 177.305 176.094 -0.125 0.000 1.055 20 V CA 1.654 63.851 62.300 -0.172 0.000 1.049 20 V CB -0.505 31.261 31.823 -0.095 0.000 0.662 20 V HN 0.367 nan 8.190 nan 0.000 0.455 21 D N 0.685 121.029 120.400 -0.094 0.000 2.104 21 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 21 D C 2.268 178.514 176.300 -0.090 0.000 0.994 21 D CA 2.086 56.044 54.000 -0.069 0.000 0.830 21 D CB -0.197 40.573 40.800 -0.049 0.000 0.959 21 D HN 0.678 nan 8.370 nan 0.000 0.452 22 E N -0.223 119.903 120.200 -0.123 0.000 2.072 22 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 22 E C 2.191 178.666 176.600 -0.208 0.000 0.982 22 E CA 0.487 56.805 56.400 -0.136 0.000 0.803 22 E CB 0.167 29.808 29.700 -0.099 0.000 0.755 22 E HN 0.084 nan 8.360 nan 0.000 0.453 23 V N 0.790 120.503 119.914 -0.335 0.000 2.323 23 V HA -0.138 3.981 4.120 -0.001 0.000 0.244 23 V C 2.319 178.299 176.094 -0.190 0.000 1.041 23 V CA 1.895 63.983 62.300 -0.354 0.000 1.025 23 V CB -0.925 30.582 31.823 -0.527 0.000 0.656 23 V HN 0.398 nan 8.190 nan 0.000 0.451 24 G N 0.369 109.088 108.800 -0.135 0.000 2.491 24 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 24 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 24 G C 1.641 176.525 174.900 -0.026 0.000 1.180 24 G CA 1.082 46.153 45.100 -0.048 0.000 0.774 24 G HN 0.581 nan 8.290 nan 0.000 0.562 25 G N 0.090 108.870 108.800 -0.033 0.000 2.408 25 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.217 25 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.217 25 G C 1.679 176.560 174.900 -0.033 0.000 1.150 25 G CA 1.073 46.163 45.100 -0.018 0.000 0.776 25 G HN 0.338 nan 8.290 nan 0.000 0.542 26 E N 0.922 121.091 120.200 -0.052 0.000 2.051 26 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 26 E C 2.945 179.514 176.600 -0.052 0.000 0.991 26 E CA 1.079 57.449 56.400 -0.050 0.000 0.799 26 E CB -0.574 29.095 29.700 -0.053 0.000 0.748 26 E HN 0.325 nan 8.360 nan 0.000 0.449 27 A N 1.053 123.840 122.820 -0.056 0.000 1.858 27 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 27 A C 2.297 179.872 177.584 -0.014 0.000 1.190 27 A CA 1.536 53.550 52.037 -0.039 0.000 0.617 27 A CB -0.787 18.187 19.000 -0.043 0.000 0.827 27 A HN 0.262 nan 8.150 nan 0.000 0.443 28 L N -0.022 121.198 121.223 -0.006 0.000 2.056 28 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 28 L C 2.467 179.291 176.870 -0.078 0.000 1.078 28 L CA 2.240 57.065 54.840 -0.024 0.000 0.749 28 L CB -1.006 41.053 42.059 0.000 0.000 0.901 28 L HN 0.335 nan 8.230 nan 0.000 0.433 29 G N -0.904 107.858 108.800 -0.063 0.000 2.418 29 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 29 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 29 G C 1.743 176.593 174.900 -0.084 0.000 1.158 29 G CA 0.757 45.812 45.100 -0.075 0.000 0.771 29 G HN 0.376 nan 8.290 nan 0.000 0.545 30 R N -0.493 119.962 120.500 -0.075 0.000 2.096 30 R HA 0.020 4.359 4.340 -0.001 0.000 0.235 30 R C 2.495 178.739 176.300 -0.093 0.000 1.127 30 R CA 1.033 57.076 56.100 -0.094 0.000 0.968 30 R CB -0.479 29.768 30.300 -0.088 0.000 0.861 30 R HN 0.398 nan 8.270 nan 0.000 0.440 31 L N 1.155 122.359 121.223 -0.033 0.000 2.012 31 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 31 L C 1.930 178.771 176.870 -0.049 0.000 1.073 31 L CA 1.714 56.579 54.840 0.042 0.000 0.748 31 L CB -0.274 41.826 42.059 0.069 0.000 0.891 31 L HN 0.114 nan 8.230 nan 0.000 0.431 32 L N -1.623 119.540 121.223 -0.100 0.000 2.201 32 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 32 L C 2.313 179.098 176.870 -0.141 0.000 1.105 32 L CA 0.670 55.439 54.840 -0.120 0.000 0.775 32 L CB -0.545 41.432 42.059 -0.135 0.000 0.913 32 L HN 0.163 nan 8.230 nan 0.000 0.440 33 V N -1.191 118.631 119.914 -0.154 0.000 2.446 33 V HA -0.134 3.986 4.120 -0.001 0.000 0.244 33 V C 2.288 178.236 176.094 -0.242 0.000 1.039 33 V CA 0.975 63.179 62.300 -0.160 0.000 1.045 33 V CB 0.390 32.132 31.823 -0.135 0.000 0.681 33 V HN 0.141 nan 8.190 nan 0.000 0.459 34 V N -1.325 118.372 119.914 -0.362 0.000 2.379 34 V HA -0.125 3.994 4.120 -0.001 0.000 0.245 34 V C 0.819 176.391 176.094 -0.869 0.000 1.044 34 V CA 1.384 63.299 62.300 -0.641 0.000 1.036 34 V CB -0.519 30.797 31.823 -0.844 0.000 0.664 34 V HN 0.595 nan 8.190 nan 0.000 0.453 35 Y N 0.058 120.113 120.300 -0.408 0.000 2.837 35 Y HA 0.396 4.946 4.550 -0.001 0.000 0.356 35 Y C -1.760 173.537 175.900 -1.005 0.000 1.035 35 Y CA -3.308 54.211 58.100 -0.968 0.000 1.165 35 Y CB 0.179 38.013 38.460 -1.043 0.000 1.147 35 Y HN 0.206 nan 8.280 nan 0.000 0.628 36 P HA -0.195 nan 4.420 nan 0.000 0.220 36 P C 1.213 178.480 177.300 -0.054 0.000 1.144 36 P CA 1.544 64.540 63.100 -0.173 0.000 0.800 36 P CB -0.096 31.587 31.700 -0.028 0.000 0.772 37 W N 0.579 121.957 121.300 0.130 0.000 2.465 37 W HA -0.090 4.570 4.660 -0.001 0.000 0.268 37 W C 1.650 178.273 176.519 0.173 0.000 1.242 37 W CA 1.457 58.869 57.345 0.111 0.000 1.248 37 W CB -2.500 27.021 29.460 0.102 0.000 1.118 37 W HN -0.044 nan 8.180 nan 0.000 0.587 38 T N -1.370 113.085 114.554 -0.165 0.000 2.929 38 T HA -0.227 4.122 4.350 -0.001 0.000 0.271 38 T C 1.547 176.455 174.700 0.347 0.000 1.085 38 T CA 1.620 63.833 62.100 0.189 0.000 1.125 38 T CB -0.663 68.244 68.868 0.065 0.000 0.874 38 T HN 0.469 nan 8.240 nan 0.000 0.494 39 Q N 0.492 120.395 119.800 0.171 0.000 2.297 39 Q HA -0.064 4.275 4.340 -0.001 0.000 0.208 39 Q C 2.474 178.555 176.000 0.136 0.000 0.981 39 Q CA 0.979 56.887 55.803 0.176 0.000 0.876 39 Q CB -0.309 28.473 28.738 0.075 0.000 0.921 39 Q HN 0.569 nan 8.270 nan 0.000 0.446 40 R N 0.327 120.851 120.500 0.040 0.000 2.127 40 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 40 R C 1.229 177.352 176.300 -0.295 0.000 1.134 40 R CA 1.288 57.287 56.100 -0.168 0.000 0.975 40 R CB -0.058 30.046 30.300 -0.328 0.000 0.865 40 R HN 0.238 nan 8.270 nan 0.000 0.447 41 F N -1.166 118.722 119.950 -0.103 0.000 2.710 41 F HA 0.067 4.594 4.527 -0.001 0.000 0.298 41 F C 0.708 176.124 175.800 -0.641 0.000 1.137 41 F CA 0.458 58.232 58.000 -0.376 0.000 1.444 41 F CB 0.311 38.971 39.000 -0.568 0.000 1.111 41 F HN -0.066 nan 8.300 nan 0.000 0.580 42 F N -0.638 119.243 119.950 -0.116 0.000 2.735 42 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 42 F C 1.489 177.166 175.800 -0.205 0.000 1.119 42 F CA -0.586 57.165 58.000 -0.415 0.000 1.280 42 F CB -0.542 38.073 39.000 -0.641 0.000 0.994 42 F HN -0.088 nan 8.300 nan 0.000 0.520 43 E N 0.425 120.645 120.200 0.033 0.000 2.130 43 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 43 E C 2.256 178.936 176.600 0.133 0.000 0.998 43 E CA 1.811 58.252 56.400 0.068 0.000 0.806 43 E CB -0.066 29.647 29.700 0.021 0.000 0.738 43 E HN 0.395 nan 8.360 nan 0.000 0.459 44 S N -0.012 115.787 115.700 0.165 0.000 2.547 44 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 44 S C 1.405 176.266 174.600 0.434 0.000 0.980 44 S CA 0.409 58.759 58.200 0.250 0.000 0.941 44 S CB -0.225 63.115 63.200 0.233 0.000 0.763 44 S HN 0.108 nan 8.310 nan 0.000 0.532 45 F N 2.402 122.411 119.950 0.098 0.000 2.780 45 F HA 0.430 4.956 4.527 -0.001 0.000 0.299 45 F C 1.904 177.737 175.800 0.055 0.000 1.146 45 F CA -0.354 57.696 58.000 0.084 0.000 1.428 45 F CB -0.507 38.553 39.000 0.099 0.000 1.115 45 F HN 0.531 nan 8.300 nan 0.000 0.583 46 G N 0.175 109.120 108.800 0.241 0.000 2.408 46 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.204 46 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.204 46 G C -1.061 173.905 174.900 0.111 0.000 1.186 46 G CA -0.374 44.808 45.100 0.137 0.000 1.139 46 G HN 0.232 nan 8.290 nan 0.000 0.563 47 D N 1.167 121.615 120.400 0.080 0.000 2.277 47 D HA 0.468 5.108 4.640 -0.001 0.000 0.249 47 D C 0.789 177.123 176.300 0.056 0.000 1.134 47 D CA -0.228 53.806 54.000 0.058 0.000 0.863 47 D CB 1.116 41.938 40.800 0.038 0.000 1.143 47 D HN 0.635 nan 8.370 nan 0.000 0.458 48 L N 2.426 123.678 121.223 0.047 0.000 3.431 48 L HA 0.090 4.429 4.340 -0.001 0.000 0.316 48 L C 1.665 178.545 176.870 0.017 0.000 1.305 48 L CA -0.364 54.496 54.840 0.033 0.000 0.995 48 L CB 0.382 42.466 42.059 0.043 0.000 1.411 48 L HN 0.283 nan 8.230 nan 0.000 0.610 49 S N 0.035 115.745 115.700 0.017 0.000 2.402 49 S HA -0.037 4.433 4.470 -0.001 0.000 0.229 49 S C 1.069 175.669 174.600 0.000 0.000 1.021 49 S CA 1.606 59.812 58.200 0.010 0.000 0.974 49 S CB 0.053 63.261 63.200 0.013 0.000 0.800 49 S HN 0.676 nan 8.310 nan 0.000 0.484 50 T N -2.367 112.185 114.554 -0.004 0.000 2.907 50 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 50 T C -2.580 172.108 174.700 -0.020 0.000 1.066 50 T CA -1.782 60.310 62.100 -0.012 0.000 1.012 50 T CB 1.340 70.203 68.868 -0.009 0.000 1.184 50 T HN -0.280 nan 8.240 nan 0.000 0.522 51 P HA -0.044 nan 4.420 nan 0.000 0.215 51 P C 0.952 178.236 177.300 -0.028 0.000 1.153 51 P CA 1.090 64.168 63.100 -0.037 0.000 0.853 51 P CB -0.030 31.643 31.700 -0.044 0.000 0.788 52 D N -0.826 119.561 120.400 -0.021 0.000 2.144 52 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 52 D C 1.968 178.263 176.300 -0.010 0.000 0.984 52 D CA 1.495 55.486 54.000 -0.015 0.000 0.834 52 D CB -0.764 40.029 40.800 -0.012 0.000 0.955 52 D HN 0.057 nan 8.370 nan 0.000 0.465 53 A N 0.698 123.514 122.820 -0.006 0.000 1.858 53 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 53 A C 2.564 180.150 177.584 0.004 0.000 1.190 53 A CA 1.399 53.438 52.037 0.002 0.000 0.617 53 A CB -0.850 18.154 19.000 0.008 0.000 0.827 53 A HN 0.136 nan 8.150 nan 0.000 0.443 54 V N 0.294 120.205 119.914 -0.004 0.000 2.255 54 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 54 V C 2.594 178.681 176.094 -0.011 0.000 1.051 54 V CA 2.124 64.418 62.300 -0.008 0.000 1.018 54 V CB -0.710 31.094 31.823 -0.032 0.000 0.641 54 V HN 0.541 nan 8.190 nan 0.000 0.445 55 M N 0.351 119.939 119.600 -0.020 0.000 2.549 55 M HA 0.023 4.503 4.480 -0.001 0.000 0.260 55 M C 1.884 178.177 176.300 -0.011 0.000 1.076 55 M CA 1.539 56.827 55.300 -0.020 0.000 1.090 55 M CB -1.355 31.230 32.600 -0.025 0.000 1.418 55 M HN 0.456 nan 8.290 nan 0.000 0.486 56 G N -0.125 108.671 108.800 -0.006 0.000 3.159 56 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.232 56 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.232 56 G C 0.477 175.378 174.900 0.001 0.000 1.116 56 G CA -0.292 44.805 45.100 -0.004 0.000 0.767 56 G HN 0.347 nan 8.290 nan 0.000 0.547 57 N N 1.701 120.406 118.700 0.009 0.000 2.416 57 N HA 0.112 4.851 4.740 -0.001 0.000 0.265 57 N C -1.226 174.287 175.510 0.006 0.000 1.195 57 N CA -1.495 51.566 53.050 0.018 0.000 0.943 57 N CB 2.183 40.699 38.487 0.049 0.000 1.115 57 N HN -0.043 nan 8.380 nan 0.000 0.481 58 P HA -0.132 nan 4.420 nan 0.000 0.218 58 P C 0.857 178.126 177.300 -0.051 0.000 1.148 58 P CA 1.227 64.311 63.100 -0.026 0.000 0.822 58 P CB 0.469 32.149 31.700 -0.033 0.000 0.784 59 K N -0.320 120.017 120.400 -0.105 0.000 2.097 59 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 59 K C 2.099 178.648 176.600 -0.086 0.000 1.050 59 K CA 0.953 57.076 56.287 -0.274 0.000 0.938 59 K CB -0.745 31.337 32.500 -0.697 0.000 0.718 59 K HN 0.049 nan 8.250 nan 0.000 0.442 60 V N 2.598 122.569 119.914 0.095 0.000 2.343 60 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 60 V C 2.201 178.362 176.094 0.112 0.000 1.051 60 V CA 1.704 64.110 62.300 0.178 0.000 1.036 60 V CB -0.385 31.492 31.823 0.090 0.000 0.654 60 V HN 0.324 nan 8.190 nan 0.000 0.451 61 K N 0.637 121.068 120.400 0.052 0.000 2.057 61 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 61 K C 2.300 178.928 176.600 0.046 0.000 1.050 61 K CA 1.571 57.878 56.287 0.032 0.000 0.935 61 K CB -0.509 31.994 32.500 0.005 0.000 0.715 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 1.471 124.318 122.820 0.044 0.000 1.873 62 A HA -0.206 4.113 4.320 -0.001 0.000 0.215 62 A C 2.059 179.706 177.584 0.104 0.000 1.186 62 A CA 1.713 53.778 52.037 0.047 0.000 0.616 62 A CB -0.823 18.184 19.000 0.012 0.000 0.823 62 A HN 0.386 nan 8.150 nan 0.000 0.442 63 H N -0.357 118.767 119.070 0.090 0.000 2.387 63 H HA -0.028 4.528 4.556 -0.001 0.000 0.299 63 H C 2.164 177.594 175.328 0.170 0.000 1.090 63 H CA 1.695 57.860 56.048 0.194 0.000 1.332 63 H CB -0.416 29.595 29.762 0.414 0.000 1.386 63 H HN 0.386 nan 8.280 nan 0.000 0.516 64 G N 0.303 109.204 108.800 0.170 0.000 2.440 64 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 64 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 64 G C 1.624 176.558 174.900 0.056 0.000 1.154 64 G CA 0.892 46.051 45.100 0.099 0.000 0.767 64 G HN 0.380 nan 8.290 nan 0.000 0.552 65 K N 0.250 120.672 120.400 0.036 0.000 2.097 65 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 65 K C 2.579 179.206 176.600 0.045 0.000 1.049 65 K CA 1.117 57.423 56.287 0.033 0.000 0.933 65 K CB -0.112 32.401 32.500 0.020 0.000 0.717 65 K HN 0.212 nan 8.250 nan 0.000 0.442 66 K N 0.496 120.890 120.400 -0.009 0.000 2.057 66 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 66 K C 2.067 178.685 176.600 0.030 0.000 1.049 66 K CA 1.149 57.420 56.287 -0.026 0.000 0.931 66 K CB -0.119 32.287 32.500 -0.157 0.000 0.714 66 K HN -0.058 nan 8.250 nan 0.000 0.440 67 V N 1.576 121.501 119.914 0.018 0.000 2.332 67 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 67 V C 2.180 178.469 176.094 0.324 0.000 1.055 67 V CA 1.519 63.922 62.300 0.172 0.000 1.038 67 V CB -0.343 31.610 31.823 0.217 0.000 0.651 67 V HN 0.211 nan 8.190 nan 0.000 0.450 68 L N 0.840 122.230 121.223 0.279 0.000 2.131 68 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 68 L C 2.483 179.621 176.870 0.446 0.000 1.092 68 L CA 2.084 57.169 54.840 0.407 0.000 0.759 68 L CB -1.220 40.996 42.059 0.261 0.000 0.903 68 L HN 0.369 nan 8.230 nan 0.000 0.435 69 G N -1.402 107.565 108.800 0.278 0.000 2.432 69 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 69 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 69 G C 1.673 176.701 174.900 0.212 0.000 1.135 69 G CA 0.741 45.978 45.100 0.229 0.000 0.767 69 G HN 0.497 nan 8.290 nan 0.000 0.550 70 A N 0.168 123.120 122.820 0.220 0.000 1.929 70 A HA 0.252 4.571 4.320 -0.001 0.000 0.216 70 A C 2.098 179.797 177.584 0.192 0.000 1.176 70 A CA 0.873 53.013 52.037 0.172 0.000 0.628 70 A CB -0.426 18.701 19.000 0.211 0.000 0.816 70 A HN 0.268 nan 8.150 nan 0.000 0.444 71 F N 0.965 121.036 119.950 0.201 0.000 2.134 71 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 71 F C 2.823 178.566 175.800 -0.094 0.000 1.097 71 F CA 1.798 59.842 58.000 0.073 0.000 1.264 71 F CB -0.323 38.656 39.000 -0.034 0.000 1.001 71 F HN 0.153 nan 8.300 nan 0.000 0.479 72 S N -0.125 115.702 115.700 0.213 0.000 2.374 72 S HA -0.233 4.236 4.470 -0.001 0.000 0.227 72 S C 1.624 176.242 174.600 0.031 0.000 1.037 72 S CA 1.661 59.939 58.200 0.130 0.000 1.024 72 S CB -0.439 62.977 63.200 0.359 0.000 0.861 72 S HN 0.363 nan 8.310 nan 0.000 0.456 73 D N 1.094 121.515 120.400 0.035 0.000 2.097 73 D HA -0.035 4.604 4.640 -0.001 0.000 0.195 73 D C 2.223 178.524 176.300 0.001 0.000 0.989 73 D CA 1.325 55.330 54.000 0.009 0.000 0.827 73 D CB -0.949 39.770 40.800 -0.136 0.000 0.966 73 D HN 0.453 nan 8.370 nan 0.000 0.456 74 G N 0.710 109.449 108.800 -0.102 0.000 2.442 74 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 74 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 74 G C 1.740 176.625 174.900 -0.024 0.000 1.141 74 G CA 0.265 45.359 45.100 -0.011 0.000 0.763 74 G HN 0.262 nan 8.290 nan 0.000 0.554 75 L N 0.460 121.621 121.223 -0.104 0.000 2.201 75 L HA -0.001 4.339 4.340 -0.001 0.000 0.212 75 L C 3.075 179.851 176.870 -0.156 0.000 1.105 75 L CA 0.800 55.536 54.840 -0.174 0.000 0.775 75 L CB -0.177 41.683 42.059 -0.332 0.000 0.913 75 L HN 0.334 nan 8.230 nan 0.000 0.440 76 A N -2.061 120.658 122.820 -0.168 0.000 2.251 76 A HA -0.003 4.317 4.320 -0.001 0.000 0.209 76 A C 0.645 177.829 177.584 -0.667 0.000 1.187 76 A CA 0.316 52.145 52.037 -0.346 0.000 0.823 76 A CB -0.213 18.577 19.000 -0.350 0.000 0.846 76 A HN 0.459 nan 8.150 nan 0.000 0.486 77 H N -0.688 118.321 119.070 -0.101 0.000 2.712 77 H HA 0.234 4.790 4.556 -0.001 0.000 0.226 77 H C 0.416 175.691 175.328 -0.088 0.000 1.422 77 H CA -0.341 55.648 56.048 -0.099 0.000 1.270 77 H CB -0.007 29.677 29.762 -0.131 0.000 1.891 77 H HN 0.234 nan 8.280 nan 0.000 0.518 78 L N 0.724 121.934 121.223 -0.022 0.000 2.191 78 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 78 L C 2.083 178.933 176.870 -0.033 0.000 1.103 78 L CA 1.520 56.339 54.840 -0.036 0.000 0.769 78 L CB 0.043 42.062 42.059 -0.067 0.000 0.908 78 L HN 0.411 nan 8.230 nan 0.000 0.438 79 D N -1.595 118.792 120.400 -0.022 0.000 2.340 79 D HA -0.135 4.504 4.640 -0.001 0.000 0.220 79 D C 0.693 176.978 176.300 -0.026 0.000 1.039 79 D CA 0.271 54.254 54.000 -0.028 0.000 0.866 79 D CB -0.209 40.581 40.800 -0.018 0.000 0.913 79 D HN 0.345 nan 8.370 nan 0.000 0.523 80 N N 0.607 119.299 118.700 -0.013 0.000 2.673 80 N HA 0.105 4.845 4.740 -0.001 0.000 0.265 80 N C 0.672 176.159 175.510 -0.039 0.000 1.709 80 N CA -0.168 52.862 53.050 -0.033 0.000 0.792 80 N CB 0.486 38.950 38.487 -0.039 0.000 1.286 80 N HN -0.068 nan 8.380 nan 0.000 0.506 81 L N 0.882 122.101 121.223 -0.007 0.000 2.056 81 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 81 L C 2.646 179.568 176.870 0.087 0.000 1.078 81 L CA 1.163 56.056 54.840 0.088 0.000 0.749 81 L CB -0.373 41.741 42.059 0.092 0.000 0.901 81 L HN 0.417 nan 8.230 nan 0.000 0.433 82 K N 0.723 121.107 120.400 -0.027 0.000 2.074 82 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 82 K C 1.979 178.521 176.600 -0.096 0.000 1.048 82 K CA 1.900 58.124 56.287 -0.104 0.000 0.926 82 K CB -0.463 31.879 32.500 -0.263 0.000 0.713 82 K HN 0.294 nan 8.250 nan 0.000 0.444 83 G N -0.079 108.655 108.800 -0.110 0.000 2.394 83 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 83 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 83 G C 1.452 176.246 174.900 -0.177 0.000 1.165 83 G CA 1.037 46.062 45.100 -0.125 0.000 0.784 83 G HN 0.372 nan 8.290 nan 0.000 0.535 84 T N 0.838 115.237 114.554 -0.258 0.000 2.720 84 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 84 T C 1.571 175.947 174.700 -0.539 0.000 1.037 84 T CA 0.981 62.795 62.100 -0.477 0.000 1.144 84 T CB -0.280 68.229 68.868 -0.598 0.000 0.864 84 T HN 0.226 nan 8.240 nan 0.000 0.444 85 F N 0.461 120.322 119.950 -0.149 0.000 2.693 85 F HA 0.495 5.021 4.527 -0.001 0.000 0.303 85 F C 1.919 177.667 175.800 -0.086 0.000 1.097 85 F CA -0.608 57.309 58.000 -0.138 0.000 1.330 85 F CB -0.452 38.435 39.000 -0.189 0.000 1.067 85 F HN 0.077 nan 8.300 nan 0.000 0.565 86 A N -0.269 122.578 122.820 0.045 0.000 1.908 86 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 86 A C 2.352 179.973 177.584 0.061 0.000 1.181 86 A CA 2.453 54.524 52.037 0.058 0.000 0.627 86 A CB -1.045 17.970 19.000 0.025 0.000 0.818 86 A HN 0.289 nan 8.150 nan 0.000 0.445 87 T N -0.214 114.358 114.554 0.030 0.000 2.737 87 T HA -0.075 4.274 4.350 -0.001 0.000 0.265 87 T C 1.766 176.511 174.700 0.075 0.000 1.038 87 T CA 1.404 63.524 62.100 0.033 0.000 1.144 87 T CB -0.283 68.585 68.868 0.001 0.000 0.866 87 T HN 0.207 nan 8.240 nan 0.000 0.434 88 L N 1.161 122.454 121.223 0.117 0.000 2.131 88 L HA 0.016 4.355 4.340 -0.001 0.000 0.210 88 L C 2.671 179.692 176.870 0.252 0.000 1.092 88 L CA 1.397 56.363 54.840 0.210 0.000 0.759 88 L CB -1.084 41.125 42.059 0.249 0.000 0.903 88 L HN 0.205 nan 8.230 nan 0.000 0.435 89 S N -1.100 114.694 115.700 0.156 0.000 2.368 89 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 89 S C 2.004 176.692 174.600 0.146 0.000 1.029 89 S CA 1.479 59.774 58.200 0.157 0.000 0.988 89 S CB -0.086 63.207 63.200 0.155 0.000 0.838 89 S HN 0.521 nan 8.310 nan 0.000 0.462 90 E N 0.577 120.827 120.200 0.083 0.000 2.051 90 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 90 E C 2.104 178.697 176.600 -0.012 0.000 0.991 90 E CA 1.204 57.612 56.400 0.014 0.000 0.799 90 E CB -0.290 29.417 29.700 0.011 0.000 0.748 90 E HN 0.450 nan 8.360 nan 0.000 0.449 91 L N 0.373 121.607 121.223 0.018 0.000 1.971 91 L HA -0.286 4.054 4.340 -0.001 0.000 0.215 91 L C 2.157 178.962 176.870 -0.109 0.000 1.072 91 L CA 2.117 56.923 54.840 -0.057 0.000 0.758 91 L CB -0.439 41.583 42.059 -0.062 0.000 0.889 91 L HN 0.353 nan 8.230 nan 0.000 0.433 92 H N -1.847 117.250 119.070 0.045 0.000 2.387 92 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 92 H C 2.343 177.738 175.328 0.112 0.000 1.090 92 H CA 1.849 57.982 56.048 0.141 0.000 1.332 92 H CB -0.315 29.657 29.762 0.350 0.000 1.386 92 H HN 0.508 nan 8.280 nan 0.000 0.516 93 C N 0.240 119.559 119.300 0.032 0.000 2.631 93 C HA -0.064 4.395 4.460 -0.001 0.000 0.283 93 C C 2.340 177.120 174.990 -0.350 0.000 1.295 93 C CA 0.804 59.550 59.018 -0.454 0.000 1.697 93 C CB -0.424 26.666 27.740 -1.083 0.000 2.128 93 C HN 0.524 nan 8.230 nan 0.000 0.503 94 D N 0.242 120.476 120.400 -0.277 0.000 2.103 94 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 94 D C 2.119 178.187 176.300 -0.387 0.000 0.978 94 D CA 1.379 55.244 54.000 -0.224 0.000 0.829 94 D CB -0.417 40.314 40.800 -0.114 0.000 0.981 94 D HN 0.630 nan 8.370 nan 0.000 0.464 95 K N 0.274 120.472 120.400 -0.336 0.000 2.166 95 K HA 0.062 4.382 4.320 -0.001 0.000 0.201 95 K C 2.093 178.437 176.600 -0.427 0.000 1.052 95 K CA 0.335 56.440 56.287 -0.303 0.000 0.969 95 K CB 0.212 32.625 32.500 -0.145 0.000 0.761 95 K HN 0.032 nan 8.250 nan 0.000 0.459 96 L N -0.731 120.250 121.223 -0.405 0.000 2.408 96 L HA 0.117 4.457 4.340 -0.001 0.000 0.215 96 L C 0.034 176.878 176.870 -0.044 0.000 1.081 96 L CA -0.049 54.674 54.840 -0.194 0.000 0.840 96 L CB -0.116 41.849 42.059 -0.156 0.000 1.002 96 L HN 0.289 nan 8.230 nan 0.000 0.468 97 H N -1.252 117.903 119.070 0.142 0.000 2.903 97 H HA -0.102 4.453 4.556 -0.001 0.000 0.285 97 H C -0.055 175.432 175.328 0.264 0.000 1.231 97 H CA 0.164 56.331 56.048 0.198 0.000 1.135 97 H CB -2.208 27.666 29.762 0.187 0.000 1.328 97 H HN 0.078 nan 8.280 nan 0.000 0.388 98 V N 1.542 121.559 119.914 0.171 0.000 2.555 98 V HA 0.005 4.124 4.120 -0.001 0.000 0.286 98 V C 1.292 177.339 176.094 -0.077 0.000 1.044 98 V CA -0.080 62.123 62.300 -0.162 0.000 1.026 98 V CB 1.659 33.248 31.823 -0.390 0.000 0.981 98 V HN 0.296 nan 8.190 nan 0.000 0.480 99 D N 6.801 127.134 120.400 -0.112 0.000 2.389 99 D HA 0.107 4.747 4.640 -0.001 0.000 0.247 99 D C -1.592 174.341 176.300 -0.612 0.000 1.128 99 D CA -1.437 52.437 54.000 -0.210 0.000 0.884 99 D CB 2.122 42.861 40.800 -0.101 0.000 1.194 99 D HN 0.260 nan 8.370 nan 0.000 0.441 100 P HA -0.125 nan 4.420 nan 0.000 0.222 100 P C 0.927 177.899 177.300 -0.547 0.000 1.147 100 P CA 0.763 63.331 63.100 -0.886 0.000 0.790 100 P CB 0.300 31.640 31.700 -0.602 0.000 0.780 101 E N 0.964 120.950 120.200 -0.357 0.000 2.160 101 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 101 E C 1.457 177.935 176.600 -0.203 0.000 0.991 101 E CA 1.602 57.877 56.400 -0.210 0.000 0.810 101 E CB -1.088 28.525 29.700 -0.145 0.000 0.742 101 E HN 0.295 nan 8.360 nan 0.000 0.466 102 N N -0.959 117.563 118.700 -0.296 0.000 2.381 102 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 102 N C 1.001 176.429 175.510 -0.136 0.000 1.025 102 N CA 0.826 53.754 53.050 -0.203 0.000 0.888 102 N CB -0.139 38.240 38.487 -0.179 0.000 0.965 102 N HN 0.128 nan 8.380 nan 0.000 0.438 103 F N 1.304 121.191 119.950 -0.104 0.000 2.186 103 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 103 F C 2.152 177.914 175.800 -0.065 0.000 1.090 103 F CA 0.790 58.722 58.000 -0.114 0.000 1.307 103 F CB -0.525 38.363 39.000 -0.186 0.000 1.019 103 F HN -0.012 nan 8.300 nan 0.000 0.489 104 R N 0.116 120.669 120.500 0.089 0.000 2.075 104 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 104 R C 2.256 178.567 176.300 0.018 0.000 1.126 104 R CA 1.226 57.352 56.100 0.043 0.000 0.963 104 R CB -0.768 29.531 30.300 -0.001 0.000 0.858 104 R HN 0.305 nan 8.270 nan 0.000 0.435 105 L N 0.478 121.669 121.223 -0.054 0.000 2.017 105 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 105 L C 2.457 179.325 176.870 -0.004 0.000 1.073 105 L CA 0.795 55.551 54.840 -0.141 0.000 0.745 105 L CB -0.509 41.291 42.059 -0.432 0.000 0.894 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 L N 0.481 121.738 121.223 0.057 0.000 2.046 106 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 106 L C 2.374 179.321 176.870 0.128 0.000 1.077 106 L CA 2.111 57.025 54.840 0.122 0.000 0.747 106 L CB -1.196 40.973 42.059 0.184 0.000 0.896 106 L HN 0.153 nan 8.230 nan 0.000 0.432 107 G N -0.874 108.020 108.800 0.156 0.000 2.440 107 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.218 107 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.218 107 G C 1.443 176.406 174.900 0.105 0.000 1.154 107 G CA 1.083 46.282 45.100 0.165 0.000 0.767 107 G HN 0.592 nan 8.290 nan 0.000 0.552 108 N N -0.228 118.529 118.700 0.096 0.000 2.188 108 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 108 N C 2.199 177.758 175.510 0.082 0.000 1.018 108 N CA 0.842 53.948 53.050 0.094 0.000 0.858 108 N CB -0.038 38.504 38.487 0.093 0.000 0.989 108 N HN 0.182 nan 8.380 nan 0.000 0.426 109 V N 1.381 121.348 119.914 0.089 0.000 2.358 109 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 109 V C 2.209 178.299 176.094 -0.006 0.000 1.047 109 V CA 1.124 63.462 62.300 0.062 0.000 1.035 109 V CB -0.490 31.392 31.823 0.097 0.000 0.658 109 V HN 0.293 nan 8.190 nan 0.000 0.452 110 L N 0.188 121.398 121.223 -0.021 0.000 2.043 110 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 110 L C 2.368 179.169 176.870 -0.116 0.000 1.075 110 L CA 1.955 56.736 54.840 -0.098 0.000 0.752 110 L CB -0.598 41.343 42.059 -0.197 0.000 0.891 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 V N -1.055 118.834 119.914 -0.041 0.000 2.287 111 V HA -0.382 3.737 4.120 -0.001 0.000 0.248 111 V C 2.635 178.634 176.094 -0.158 0.000 1.053 111 V CA 1.990 64.269 62.300 -0.035 0.000 1.027 111 V CB -1.013 30.906 31.823 0.160 0.000 0.646 111 V HN 0.667 nan 8.190 nan 0.000 0.447 112 C N -0.761 118.494 119.300 -0.074 0.000 2.425 112 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 112 C C 2.759 177.667 174.990 -0.137 0.000 1.280 112 C CA 0.693 59.660 59.018 -0.085 0.000 1.744 112 C CB -0.901 26.809 27.740 -0.050 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.967 120.797 119.914 -0.139 0.000 2.427 113 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 113 V C 2.337 178.317 176.094 -0.191 0.000 1.051 113 V CA 1.725 63.956 62.300 -0.115 0.000 1.048 113 V CB -0.551 31.202 31.823 -0.116 0.000 0.666 113 V HN 0.559 nan 8.190 nan 0.000 0.456 114 L N 0.091 121.104 121.223 -0.350 0.000 2.046 114 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 114 L C 2.706 179.253 176.870 -0.539 0.000 1.077 114 L CA 1.588 56.157 54.840 -0.451 0.000 0.747 114 L CB -0.787 40.837 42.059 -0.725 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -1.215 121.148 122.820 -0.762 0.000 1.930 115 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 115 A C 2.231 179.798 177.584 -0.028 0.000 1.175 115 A CA 1.516 53.336 52.037 -0.362 0.000 0.627 115 A CB -0.912 18.021 19.000 -0.110 0.000 0.815 115 A HN 0.514 nan 8.150 nan 0.000 0.443 116 H N -2.167 116.813 119.070 -0.150 0.000 2.353 116 H HA -0.215 4.340 4.556 -0.001 0.000 0.300 116 H C 2.158 177.432 175.328 -0.089 0.000 1.090 116 H CA 1.955 57.948 56.048 -0.092 0.000 1.327 116 H CB -0.008 29.697 29.762 -0.096 0.000 1.383 116 H HN 0.716 nan 8.280 nan 0.000 0.508 117 H N -0.786 118.103 119.070 -0.303 0.000 2.395 117 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 117 H C 1.281 176.288 175.328 -0.534 0.000 1.070 117 H CA 1.736 57.471 56.048 -0.523 0.000 1.356 117 H CB -0.006 29.360 29.762 -0.660 0.000 1.401 117 H HN 0.227 nan 8.280 nan 0.000 0.524 118 F N -0.336 119.574 119.950 -0.066 0.000 2.746 118 F HA 0.253 4.780 4.527 -0.001 0.000 0.297 118 F C 1.952 177.748 175.800 -0.006 0.000 1.113 118 F CA 0.559 58.530 58.000 -0.048 0.000 1.367 118 F CB -0.014 39.022 39.000 0.061 0.000 1.111 118 F HN 0.414 nan 8.300 nan 0.000 0.590 119 G N 0.955 109.837 108.800 0.136 0.000 2.614 119 G HA2 -0.449 3.510 3.960 -0.001 0.000 0.303 119 G HA3 -0.449 3.510 3.960 -0.001 0.000 0.303 119 G C 1.198 176.204 174.900 0.178 0.000 1.270 119 G CA 0.677 45.849 45.100 0.120 0.000 0.988 119 G HN 0.148 nan 8.290 nan 0.000 0.551 120 K N 0.740 121.213 120.400 0.122 0.000 2.286 120 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 120 K C 2.367 179.036 176.600 0.115 0.000 1.045 120 K CA 1.849 58.200 56.287 0.107 0.000 0.935 120 K CB -0.325 32.215 32.500 0.066 0.000 0.737 120 K HN 0.622 nan 8.250 nan 0.000 0.460 121 E N -1.221 119.066 120.200 0.145 0.000 2.268 121 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 121 E C -0.262 176.412 176.600 0.124 0.000 0.995 121 E CA 0.081 56.546 56.400 0.109 0.000 0.836 121 E CB 0.019 29.787 29.700 0.113 0.000 0.763 121 E HN 0.144 nan 8.360 nan 0.000 0.491 122 F N 2.476 122.456 119.950 0.051 0.000 2.640 122 F HA 0.042 4.568 4.527 -0.001 0.000 0.354 122 F C 0.536 176.363 175.800 0.044 0.000 1.213 122 F CA -0.306 57.717 58.000 0.039 0.000 1.314 122 F CB -0.500 38.554 39.000 0.090 0.000 1.679 122 F HN -0.205 nan 8.300 nan 0.000 0.622 123 T N 1.086 115.567 114.554 -0.122 0.000 2.734 123 T HA 0.125 4.475 4.350 -0.001 0.000 0.314 123 T C -1.530 173.058 174.700 -0.188 0.000 1.057 123 T CA -1.221 60.818 62.100 -0.103 0.000 1.047 123 T CB 0.825 69.652 68.868 -0.069 0.000 0.991 123 T HN 0.154 nan 8.240 nan 0.000 0.540 124 P HA 0.013 nan 4.420 nan 0.000 0.216 124 P C -1.418 175.820 177.300 -0.102 0.000 1.150 124 P CA 1.100 64.150 63.100 -0.083 0.000 0.837 124 P CB -1.160 30.523 31.700 -0.028 0.000 0.786 125 P HA -0.049 nan 4.420 nan 0.000 0.217 125 P C 1.716 178.956 177.300 -0.099 0.000 1.151 125 P CA 0.890 63.947 63.100 -0.073 0.000 0.828 125 P CB -0.398 31.271 31.700 -0.051 0.000 0.788 126 V N 0.323 120.138 119.914 -0.165 0.000 2.427 126 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 126 V C 2.813 178.772 176.094 -0.225 0.000 1.051 126 V CA 1.792 63.990 62.300 -0.171 0.000 1.048 126 V CB -1.172 30.510 31.823 -0.236 0.000 0.666 126 V HN 0.184 nan 8.190 nan 0.000 0.456 127 Q N 0.084 119.586 119.800 -0.497 0.000 2.084 127 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 127 Q C 2.261 178.261 176.000 0.000 0.000 0.978 127 Q CA 2.016 57.614 55.803 -0.342 0.000 0.844 127 Q CB -0.264 28.327 28.738 -0.245 0.000 0.898 127 Q HN 0.616 nan 8.270 nan 0.000 0.426 128 A N 0.881 123.683 122.820 -0.030 0.000 1.908 128 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 128 A C 2.287 179.883 177.584 0.021 0.000 1.181 128 A CA 1.883 53.926 52.037 0.011 0.000 0.627 128 A CB -0.982 18.014 19.000 -0.006 0.000 0.818 128 A HN 0.580 nan 8.150 nan 0.000 0.445 129 A N -1.767 121.051 122.820 -0.003 0.000 1.898 129 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 129 A C 2.082 179.632 177.584 -0.055 0.000 1.181 129 A CA 1.460 53.469 52.037 -0.046 0.000 0.620 129 A CB -0.775 18.167 19.000 -0.096 0.000 0.819 129 A HN 0.573 nan 8.150 nan 0.000 0.442 130 Y N 0.338 120.659 120.300 0.034 0.000 2.274 130 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 130 Y C 2.817 178.779 175.900 0.104 0.000 1.145 130 Y CA 1.724 59.889 58.100 0.108 0.000 1.203 130 Y CB -0.034 38.571 38.460 0.241 0.000 0.984 130 Y HN 0.321 nan 8.280 nan 0.000 0.533 131 Q N 0.474 120.403 119.800 0.215 0.000 2.135 131 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 131 Q C 1.994 178.049 176.000 0.091 0.000 0.981 131 Q CA 1.454 57.347 55.803 0.151 0.000 0.856 131 Q CB -0.294 28.511 28.738 0.113 0.000 0.902 131 Q HN 0.522 nan 8.270 nan 0.000 0.425 132 K N -0.051 120.378 120.400 0.049 0.000 2.057 132 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 132 K C 2.250 178.848 176.600 -0.003 0.000 1.050 132 K CA 1.160 57.454 56.287 0.012 0.000 0.935 132 K CB -0.068 32.425 32.500 -0.012 0.000 0.715 132 K HN -0.025 nan 8.250 nan 0.000 0.439 133 V N 1.551 121.458 119.914 -0.013 0.000 2.261 133 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 133 V C 2.428 178.561 176.094 0.065 0.000 1.047 133 V CA 2.040 64.332 62.300 -0.014 0.000 1.015 133 V CB -0.718 31.059 31.823 -0.077 0.000 0.642 133 V HN 0.278 nan 8.190 nan 0.000 0.446 134 V N -0.275 119.733 119.914 0.156 0.000 2.469 134 V HA -0.199 3.921 4.120 -0.001 0.000 0.251 134 V C 2.454 178.596 176.094 0.080 0.000 1.064 134 V CA 2.077 64.497 62.300 0.200 0.000 1.066 134 V CB -1.398 30.580 31.823 0.257 0.000 0.667 134 V HN 0.403 nan 8.190 nan 0.000 0.461 135 A N 1.368 124.217 122.820 0.049 0.000 1.877 135 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 135 A C 2.453 180.016 177.584 -0.036 0.000 1.186 135 A CA 2.075 54.119 52.037 0.011 0.000 0.620 135 A CB -1.610 17.398 19.000 0.014 0.000 0.822 135 A HN 0.741 nan 8.150 nan 0.000 0.443 136 G N -0.590 108.180 108.800 -0.051 0.000 2.446 136 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 136 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 136 G C 1.520 176.327 174.900 -0.155 0.000 1.168 136 G CA 1.281 46.328 45.100 -0.088 0.000 0.771 136 G HN 0.322 nan 8.290 nan 0.000 0.551 137 V N 1.519 121.299 119.914 -0.223 0.000 2.343 137 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 137 V C 3.323 179.095 176.094 -0.536 0.000 1.051 137 V CA 2.013 63.992 62.300 -0.535 0.000 1.036 137 V CB -0.798 30.620 31.823 -0.675 0.000 0.654 137 V HN 0.489 nan 8.190 nan 0.000 0.451 138 A N 0.292 122.946 122.820 -0.278 0.000 1.902 138 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 138 A C 2.099 179.600 177.584 -0.138 0.000 1.181 138 A CA 2.018 53.955 52.037 -0.168 0.000 0.623 138 A CB -0.638 18.361 19.000 -0.002 0.000 0.818 138 A HN 0.593 nan 8.150 nan 0.000 0.443 139 N N 0.358 118.993 118.700 -0.108 0.000 2.142 139 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 139 N C 1.930 177.409 175.510 -0.051 0.000 1.023 139 N CA 1.506 54.523 53.050 -0.053 0.000 0.852 139 N CB -0.528 37.939 38.487 -0.033 0.000 0.998 139 N HN 0.466 nan 8.380 nan 0.000 0.424 140 A N 1.168 123.907 122.820 -0.135 0.000 1.933 140 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 140 A C 2.342 179.859 177.584 -0.111 0.000 1.175 140 A CA 0.878 52.858 52.037 -0.096 0.000 0.628 140 A CB -0.659 18.294 19.000 -0.078 0.000 0.814 140 A HN 0.211 nan 8.150 nan 0.000 0.444 141 L N -1.077 119.930 121.223 -0.359 0.000 2.291 141 L HA -0.074 4.266 4.340 -0.001 0.000 0.214 141 L C 2.652 179.461 176.870 -0.102 0.000 1.120 141 L CA 0.735 55.289 54.840 -0.477 0.000 0.799 141 L CB -0.179 41.111 42.059 -1.282 0.000 0.925 141 L HN 0.423 nan 8.230 nan 0.000 0.446 142 A N -1.861 120.986 122.820 0.046 0.000 2.251 142 A HA -0.133 4.187 4.320 -0.001 0.000 0.209 142 A C 1.766 179.547 177.584 0.329 0.000 1.187 142 A CA 0.304 52.458 52.037 0.196 0.000 0.823 142 A CB -0.590 18.428 19.000 0.030 0.000 0.846 142 A HN 0.390 nan 8.150 nan 0.000 0.486 143 H N 1.665 120.842 119.070 0.177 0.000 2.289 143 H HA -0.153 4.402 4.556 -0.001 0.000 0.294 143 H C 1.586 177.035 175.328 0.203 0.000 1.095 143 H CA 2.337 58.479 56.048 0.156 0.000 1.256 143 H CB 0.206 30.019 29.762 0.084 0.000 1.359 143 H HN 0.338 nan 8.280 nan 0.000 0.487 144 K N 0.088 120.569 120.400 0.135 0.000 2.555 144 K HA -0.108 4.211 4.320 -0.001 0.000 0.193 144 K C 1.076 177.668 176.600 -0.013 0.000 1.032 144 K CA 0.610 56.894 56.287 -0.005 0.000 1.004 144 K CB -0.205 32.271 32.500 -0.039 0.000 0.804 144 K HN 0.502 nan 8.250 nan 0.000 0.496 145 Y N 0.114 120.438 120.300 0.040 0.000 2.546 145 Y HA 0.078 4.628 4.550 -0.001 0.000 0.287 145 Y C 1.307 177.287 175.900 0.133 0.000 1.158 145 Y CA 0.304 58.461 58.100 0.095 0.000 1.307 145 Y CB -0.088 38.453 38.460 0.136 0.000 1.036 145 Y HN 0.146 nan 8.280 nan 0.000 0.532 146 H N 0.000 119.080 119.070 0.017 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 146 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496