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 2xg0_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 2.107 123.345 121.223 0.025 0.000 1.626 2 L HA 0.025 4.365 4.340 0.000 0.000 0.563 2 L C -1.100 175.696 176.870 -0.123 0.000 0.999 2 L CA 0.903 55.769 54.840 0.043 0.000 1.208 2 L CB -0.644 41.474 42.059 0.099 0.000 2.034 2 L HN 0.619 nan 8.230 nan 0.000 1.071 3 M N 3.468 122.981 119.600 -0.144 0.000 2.833 3 M HA 0.799 5.279 4.480 0.000 0.000 0.270 3 M C -2.718 173.443 176.300 -0.233 0.000 1.209 3 M CA -1.821 53.188 55.300 -0.484 0.000 0.826 3 M CB 1.533 33.763 32.600 -0.617 0.000 1.657 3 M HN 0.241 nan 8.290 nan 0.000 0.492 4 P HA 0.252 nan 4.420 nan 0.000 0.265 4 P C -0.393 176.860 177.300 -0.080 0.000 1.193 4 P CA -0.045 63.014 63.100 -0.069 0.000 0.765 4 P CB 0.510 32.127 31.700 -0.137 0.000 0.823 5 R N 1.901 122.401 120.500 -0.001 0.000 2.246 5 R HA 0.145 4.485 4.340 0.000 0.000 0.199 5 R C 0.387 176.678 176.300 -0.016 0.000 0.984 5 R CA 0.599 56.691 56.100 -0.013 0.000 1.015 5 R CB 0.182 30.480 30.300 -0.003 0.000 0.930 5 R HN 0.412 nan 8.270 nan 0.000 0.475 6 R N 0.185 120.678 120.500 -0.012 0.000 2.523 6 R HA 0.314 4.654 4.340 0.000 0.000 0.278 6 R C -1.434 174.863 176.300 -0.006 0.000 1.150 6 R CA -0.185 55.908 56.100 -0.012 0.000 0.987 6 R CB 1.720 32.010 30.300 -0.016 0.000 1.232 6 R HN -0.078 nan 8.270 nan 0.000 0.424 7 M N 1.850 121.448 119.600 -0.004 0.000 2.664 7 M HA 0.432 4.912 4.480 0.000 0.000 0.314 7 M C 0.738 177.007 176.300 -0.051 0.000 1.200 7 M CA -0.700 54.606 55.300 0.010 0.000 0.916 7 M CB 2.243 34.881 32.600 0.064 0.000 1.717 7 M HN 0.339 nan 8.290 nan 0.000 0.470 8 K N 0.231 120.581 120.400 -0.084 0.000 2.243 8 K HA 0.067 4.387 4.320 0.000 0.000 0.201 8 K C -0.772 175.414 176.600 -0.691 0.000 1.051 8 K CA 1.010 57.075 56.287 -0.369 0.000 0.970 8 K CB 0.298 32.578 32.500 -0.368 0.000 0.755 8 K HN 0.415 nan 8.250 nan 0.000 0.465 9 Y N -0.643 119.669 120.300 0.020 0.000 2.457 9 Y HA 0.306 4.856 4.550 0.000 0.000 0.343 9 Y C 0.838 176.754 175.900 0.026 0.000 0.994 9 Y CA -1.136 56.975 58.100 0.017 0.000 1.031 9 Y CB 1.506 39.972 38.460 0.010 0.000 1.246 9 Y HN -0.302 nan 8.280 nan 0.000 0.449 10 R N 1.329 121.922 120.500 0.156 0.000 2.070 10 R HA -0.022 4.318 4.340 0.000 0.000 0.233 10 R C -0.358 175.986 176.300 0.075 0.000 1.137 10 R CA 1.275 57.434 56.100 0.099 0.000 0.945 10 R CB 0.058 30.394 30.300 0.060 0.000 0.845 10 R HN 0.576 nan 8.270 nan 0.000 0.430 11 K N 0.682 121.119 120.400 0.060 0.000 2.267 11 K HA 0.234 4.554 4.320 0.000 0.000 0.246 11 K C -0.759 175.845 176.600 0.006 0.000 0.954 11 K CA -0.681 55.607 56.287 0.001 0.000 0.824 11 K CB 2.033 34.519 32.500 -0.023 0.000 1.167 11 K HN 0.038 nan 8.250 nan 0.000 0.431 12 Q N 0.445 120.226 119.800 -0.032 0.000 2.456 12 Q HA 0.281 4.621 4.340 0.000 0.000 0.284 12 Q C -1.019 174.952 176.000 -0.048 0.000 1.061 12 Q CA -1.113 54.662 55.803 -0.048 0.000 0.799 12 Q CB 1.456 30.170 28.738 -0.039 0.000 1.445 12 Q HN 0.466 nan 8.270 nan 0.000 0.411 13 Q N 0.472 120.248 119.800 -0.040 0.000 2.614 13 Q HA 0.050 4.390 4.340 0.000 0.000 0.244 13 Q C 0.611 176.631 176.000 0.033 0.000 1.097 13 Q CA 0.380 56.181 55.803 -0.003 0.000 0.986 13 Q CB 0.660 29.396 28.738 -0.003 0.000 1.308 13 Q HN 0.563 nan 8.270 nan 0.000 0.546 14 R N 0.237 120.805 120.500 0.113 0.000 2.066 14 R HA 0.097 4.437 4.340 0.000 0.000 0.224 14 R C 0.803 177.286 176.300 0.306 0.000 1.122 14 R CA 0.586 56.854 56.100 0.279 0.000 0.974 14 R CB -0.360 30.165 30.300 0.375 0.000 0.871 14 R HN 0.877 nan 8.270 nan 0.000 0.435 15 G N 1.288 110.198 108.800 0.184 0.000 2.877 15 G HA2 -0.324 3.636 3.960 0.000 0.000 0.279 15 G HA3 -0.324 3.636 3.960 0.000 0.000 0.279 15 G C -0.854 174.145 174.900 0.165 0.000 1.431 15 G CA -0.038 45.150 45.100 0.147 0.000 0.883 15 G HN 0.380 nan 8.290 nan 0.000 0.547 16 R N -1.048 119.517 120.500 0.108 0.000 2.854 16 R HA 0.665 5.005 4.340 0.000 0.000 0.271 16 R C 0.031 176.376 176.300 0.075 0.000 0.996 16 R CA -1.135 55.008 56.100 0.072 0.000 0.961 16 R CB 0.879 31.196 30.300 0.029 0.000 1.182 16 R HN 0.546 nan 8.270 nan 0.000 0.479 17 L N 4.415 125.664 121.223 0.042 0.000 2.283 17 L HA 0.215 4.555 4.340 0.000 0.000 0.287 17 L C 0.787 177.671 176.870 0.024 0.000 1.073 17 L CA -0.484 54.383 54.840 0.045 0.000 0.822 17 L CB 1.016 43.084 42.059 0.015 0.000 1.186 17 L HN 0.662 nan 8.230 nan 0.000 0.436 18 K N 2.774 123.193 120.400 0.032 0.000 1.997 18 K HA 0.109 4.429 4.320 0.000 0.000 0.219 18 K C 1.347 177.956 176.600 0.015 0.000 1.023 18 K CA 1.621 57.920 56.287 0.021 0.000 1.003 18 K CB -0.280 32.234 32.500 0.024 0.000 0.842 18 K HN 0.753 nan 8.250 nan 0.000 0.445 19 G N -2.361 106.449 108.800 0.017 0.000 3.755 19 G HA2 0.235 4.195 3.960 0.000 0.000 0.180 19 G HA3 0.235 4.195 3.960 0.000 0.000 0.180 19 G C 0.589 175.498 174.900 0.016 0.000 1.374 19 G CA 0.512 45.620 45.100 0.014 0.000 0.860 19 G HN 0.529 nan 8.290 nan 0.000 0.743 20 A N 0.465 123.295 122.820 0.016 0.000 3.370 20 A HA 0.510 4.830 4.320 0.000 0.000 0.144 20 A C 1.497 179.092 177.584 0.017 0.000 1.018 20 A CA 2.629 54.676 52.037 0.016 0.000 1.131 20 A CB -0.426 18.583 19.000 0.015 0.000 1.121 20 A HN 0.676 nan 8.150 nan 0.000 0.590 21 T N -2.739 111.824 114.554 0.014 0.000 3.345 21 T HA 0.132 4.482 4.350 0.000 0.000 0.273 21 T C 0.705 175.405 174.700 0.000 0.000 0.853 21 T CA 0.521 62.627 62.100 0.009 0.000 0.812 21 T CB -0.109 68.762 68.868 0.005 0.000 1.246 21 T HN 0.784 nan 8.240 nan 0.000 0.737 22 K N 0.813 121.215 120.400 0.002 0.000 3.510 22 K HA -0.186 4.134 4.320 0.000 0.000 0.312 22 K C 0.343 176.933 176.600 -0.018 0.000 1.271 22 K CA 1.429 57.716 56.287 -0.001 0.000 1.002 22 K CB -1.110 31.393 32.500 0.005 0.000 1.262 22 K HN 0.852 nan 8.250 nan 0.000 0.424 23 G N -3.215 105.561 108.800 -0.039 0.000 2.347 23 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 23 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 23 G C 0.348 175.169 174.900 -0.132 0.000 1.481 23 G CA 0.247 45.293 45.100 -0.090 0.000 0.914 23 G HN 1.049 nan 8.290 nan 0.000 0.638 24 G N -0.043 108.603 108.800 -0.256 0.000 2.182 24 G HA2 -0.115 3.845 3.960 0.000 0.000 0.248 24 G HA3 -0.115 3.845 3.960 0.000 0.000 0.248 24 G C 0.660 175.458 174.900 -0.171 0.000 1.042 24 G CA 1.253 46.203 45.100 -0.250 0.000 0.775 24 G HN 1.679 nan 8.290 nan 0.000 0.501 25 D N -0.858 119.428 120.400 -0.190 0.000 2.339 25 D HA 0.171 4.811 4.640 0.000 0.000 0.217 25 D C 0.730 177.134 176.300 0.174 0.000 1.050 25 D CA 0.683 54.682 54.000 -0.001 0.000 0.856 25 D CB -0.039 40.776 40.800 0.025 0.000 0.922 25 D HN 0.707 nan 8.370 nan 0.000 0.518 26 Y N -2.159 118.271 120.300 0.216 0.000 2.536 26 Y HA 0.510 5.060 4.550 0.000 0.000 0.347 26 Y C 1.045 177.108 175.900 0.272 0.000 1.000 26 Y CA -1.746 56.605 58.100 0.418 0.000 1.051 26 Y CB 0.907 39.568 38.460 0.334 0.000 1.259 26 Y HN -0.331 nan 8.280 nan 0.000 0.468 27 V N 1.677 121.836 119.914 0.409 0.000 2.287 27 V HA -0.247 3.873 4.120 0.000 0.000 0.248 27 V C 2.246 178.551 176.094 0.351 0.000 1.053 27 V CA 3.216 65.574 62.300 0.097 0.000 1.027 27 V CB -1.499 30.084 31.823 -0.400 0.000 0.646 27 V HN 1.328 nan 8.190 nan 0.000 0.447 28 A N -2.013 121.066 122.820 0.431 0.000 4.485 28 A HA -0.316 4.004 4.320 0.000 0.000 0.263 28 A C 1.015 178.740 177.584 0.235 0.000 0.792 28 A CA 2.667 54.943 52.037 0.399 0.000 1.084 28 A CB -1.454 17.965 19.000 0.698 0.000 1.053 28 A HN 0.539 nan 8.150 nan 0.000 0.750 29 F N -2.105 117.876 119.950 0.052 0.000 2.061 29 F HA 0.559 5.086 4.527 0.000 0.000 0.207 29 F C 1.888 177.792 175.800 0.173 0.000 1.294 29 F CA -0.074 57.974 58.000 0.079 0.000 1.246 29 F CB -0.819 38.176 39.000 -0.009 0.000 1.941 29 F HN 0.313 nan 8.300 nan 0.000 0.128 30 G N 0.563 109.742 108.800 0.632 0.000 2.608 30 G HA2 -0.027 3.933 3.960 0.000 0.000 0.291 30 G HA3 -0.027 3.933 3.960 0.000 0.000 0.291 30 G C 0.287 175.249 174.900 0.103 0.000 1.306 30 G CA 0.375 45.673 45.100 0.330 0.000 1.085 30 G HN 0.460 nan 8.290 nan 0.000 0.619 31 D N -1.418 118.998 120.400 0.027 0.000 2.162 31 D HA 0.045 4.685 4.640 0.000 0.000 0.205 31 D C 0.069 176.088 176.300 -0.469 0.000 0.964 31 D CA 1.314 55.182 54.000 -0.219 0.000 0.847 31 D CB 0.114 40.805 40.800 -0.181 0.000 0.988 31 D HN 0.348 nan 8.370 nan 0.000 0.480 32 Y N -0.363 119.941 120.300 0.006 0.000 2.499 32 Y HA 0.594 5.144 4.550 0.000 0.000 0.347 32 Y C 0.765 176.678 175.900 0.020 0.000 0.987 32 Y CA -1.086 57.014 58.100 -0.000 0.000 1.044 32 Y CB 2.460 40.928 38.460 0.013 0.000 1.245 32 Y HN -0.186 nan 8.280 nan 0.000 0.461 33 G N 0.936 109.833 108.800 0.161 0.000 2.730 33 G HA2 0.661 4.621 3.960 0.000 0.000 0.289 33 G HA3 0.661 4.621 3.960 0.000 0.000 0.289 33 G C -2.388 172.598 174.900 0.144 0.000 1.341 33 G CA -0.850 44.333 45.100 0.138 0.000 0.932 33 G HN 0.437 nan 8.290 nan 0.000 0.481 34 L N 0.454 121.773 121.223 0.159 0.000 2.385 34 L HA 0.793 5.133 4.340 0.000 0.000 0.273 34 L C -0.588 176.371 176.870 0.148 0.000 0.990 34 L CA -0.953 53.972 54.840 0.141 0.000 0.821 34 L CB 1.736 43.883 42.059 0.146 0.000 1.279 34 L HN 0.487 nan 8.230 nan 0.000 0.412 35 V N 4.273 124.255 119.914 0.114 0.000 2.864 35 V HA 0.922 5.042 4.120 0.000 0.000 0.314 35 V C -0.325 175.816 176.094 0.079 0.000 1.073 35 V CA -0.292 62.070 62.300 0.103 0.000 0.956 35 V CB 2.126 34.014 31.823 0.109 0.000 1.023 35 V HN 1.015 nan 8.190 nan 0.000 0.435 36 A N 4.905 127.768 122.820 0.070 0.000 2.331 36 A HA 0.647 4.967 4.320 0.000 0.000 0.283 36 A C 0.363 177.971 177.584 0.040 0.000 1.142 36 A CA -0.353 51.716 52.037 0.053 0.000 0.812 36 A CB 0.691 19.723 19.000 0.054 0.000 1.074 36 A HN 0.944 nan 8.150 nan 0.000 0.497 37 L N 0.919 122.159 121.223 0.028 0.000 2.388 37 L HA 0.188 4.528 4.340 0.000 0.000 0.209 37 L C 0.709 177.587 176.870 0.013 0.000 1.061 37 L CA 0.356 55.208 54.840 0.020 0.000 0.834 37 L CB -0.171 41.896 42.059 0.013 0.000 1.029 37 L HN 0.837 nan 8.230 nan 0.000 0.473 38 E N 1.461 121.666 120.200 0.009 0.000 2.212 38 E HA 0.397 4.747 4.350 0.000 0.000 0.268 38 E C -2.644 173.958 176.600 0.003 0.000 0.902 38 E CA -2.505 53.895 56.400 0.000 0.000 0.779 38 E CB 1.478 31.172 29.700 -0.010 0.000 1.172 38 E HN -0.133 nan 8.360 nan 0.000 0.409 39 P HA 0.256 nan 4.420 nan 0.000 0.272 39 P C -0.889 176.401 177.300 -0.017 0.000 1.223 39 P CA 0.031 63.132 63.100 0.003 0.000 0.784 39 P CB 1.164 32.861 31.700 -0.004 0.000 0.923 40 A N 1.549 124.378 122.820 0.016 0.000 2.522 40 A HA 0.481 4.801 4.320 0.000 0.000 0.291 40 A C -2.037 175.649 177.584 0.169 0.000 1.039 40 A CA -0.744 51.291 52.037 -0.003 0.000 0.643 40 A CB 0.365 19.363 19.000 -0.003 0.000 1.310 40 A HN 0.350 nan 8.150 nan 0.000 0.436 41 W N 1.142 122.410 121.300 -0.054 0.000 2.335 41 W HA 0.577 5.237 4.660 0.000 0.000 0.307 41 W C -0.510 175.962 176.519 -0.079 0.000 1.117 41 W CA -1.274 56.026 57.345 -0.074 0.000 1.228 41 W CB 0.994 30.380 29.460 -0.124 0.000 1.240 41 W HN 0.354 nan 8.180 nan 0.000 0.468 42 I N 3.784 124.444 120.570 0.150 0.000 2.315 42 I HA 0.087 4.257 4.170 0.000 0.000 0.291 42 I C 1.033 177.167 176.117 0.028 0.000 1.006 42 I CA -0.607 60.740 61.300 0.078 0.000 1.265 42 I CB 0.369 38.413 38.000 0.074 0.000 1.387 42 I HN 0.272 nan 8.210 nan 0.000 0.475 43 T N 2.565 117.129 114.554 0.017 0.000 2.897 43 T HA 0.438 4.788 4.350 0.000 0.000 0.294 43 T C 1.350 176.057 174.700 0.012 0.000 1.004 43 T CA -0.098 61.998 62.100 -0.008 0.000 1.106 43 T CB 1.618 70.476 68.868 -0.018 0.000 0.949 43 T HN 0.651 nan 8.240 nan 0.000 0.520 44 A N 3.009 125.834 122.820 0.007 0.000 1.884 44 A HA -0.169 4.151 4.320 0.000 0.000 0.219 44 A C 2.364 179.969 177.584 0.035 0.000 1.197 44 A CA 1.817 53.859 52.037 0.009 0.000 0.637 44 A CB -0.874 18.131 19.000 0.010 0.000 0.827 44 A HN 0.962 nan 8.150 nan 0.000 0.450 45 Q N -0.013 119.810 119.800 0.038 0.000 2.515 45 Q HA -0.078 4.262 4.340 0.000 0.000 0.214 45 Q C 1.299 177.323 176.000 0.041 0.000 0.971 45 Q CA 1.256 57.083 55.803 0.040 0.000 0.952 45 Q CB -0.387 28.373 28.738 0.036 0.000 0.999 45 Q HN 0.844 nan 8.270 nan 0.000 0.524 46 Q N 0.001 119.831 119.800 0.049 0.000 2.287 46 Q HA 0.184 4.524 4.340 0.000 0.000 0.201 46 Q C 2.201 178.259 176.000 0.097 0.000 0.946 46 Q CA 0.360 56.197 55.803 0.057 0.000 0.868 46 Q CB 0.280 29.052 28.738 0.057 0.000 0.967 46 Q HN 0.356 nan 8.270 nan 0.000 0.516 47 I N 1.032 121.682 120.570 0.133 0.000 2.142 47 I HA -0.246 3.924 4.170 0.000 0.000 0.240 47 I C 2.105 178.341 176.117 0.199 0.000 1.078 47 I CA 1.162 62.606 61.300 0.241 0.000 1.343 47 I CB -0.188 37.908 38.000 0.160 0.000 1.046 47 I HN 0.169 nan 8.210 nan 0.000 0.405 48 E N 1.081 121.352 120.200 0.118 0.000 2.401 48 E HA -0.151 4.199 4.350 0.000 0.000 0.199 48 E C 1.835 178.471 176.600 0.060 0.000 1.023 48 E CA 1.076 57.530 56.400 0.089 0.000 0.859 48 E CB -0.040 29.698 29.700 0.064 0.000 0.780 48 E HN 0.472 nan 8.360 nan 0.000 0.523 49 A N -0.012 122.838 122.820 0.051 0.000 1.903 49 A HA 0.232 4.552 4.320 0.000 0.000 0.213 49 A C 2.300 179.872 177.584 -0.019 0.000 1.185 49 A CA 1.136 53.182 52.037 0.015 0.000 0.628 49 A CB -0.616 18.391 19.000 0.013 0.000 0.830 49 A HN 0.323 nan 8.150 nan 0.000 0.446 50 A N 0.020 122.820 122.820 -0.033 0.000 1.832 50 A HA -0.131 4.189 4.320 0.000 0.000 0.214 50 A C 2.221 179.730 177.584 -0.125 0.000 1.200 50 A CA 1.677 53.614 52.037 -0.167 0.000 0.610 50 A CB -0.694 18.059 19.000 -0.411 0.000 0.842 50 A HN 0.485 nan 8.150 nan 0.000 0.444 51 R N -0.431 120.086 120.500 0.029 0.000 2.159 51 R HA -0.203 4.137 4.340 0.000 0.000 0.249 51 R C 1.996 178.284 176.300 -0.019 0.000 1.136 51 R CA 2.403 58.545 56.100 0.071 0.000 0.951 51 R CB -0.674 29.716 30.300 0.150 0.000 0.876 51 R HN 0.320 nan 8.270 nan 0.000 0.440 52 V N 0.584 120.490 119.914 -0.012 0.000 2.343 52 V HA -0.233 3.887 4.120 0.000 0.000 0.247 52 V C 2.436 178.485 176.094 -0.075 0.000 1.051 52 V CA 1.966 64.247 62.300 -0.032 0.000 1.036 52 V CB -0.716 31.100 31.823 -0.012 0.000 0.654 52 V HN 0.592 nan 8.190 nan 0.000 0.451 53 A N -1.147 121.619 122.820 -0.090 0.000 2.015 53 A HA -0.190 4.130 4.320 0.000 0.000 0.219 53 A C 2.078 179.548 177.584 -0.189 0.000 1.163 53 A CA 1.978 53.948 52.037 -0.111 0.000 0.646 53 A CB -0.434 18.507 19.000 -0.098 0.000 0.806 53 A HN 0.474 nan 8.150 nan 0.000 0.448 54 M N 0.126 119.577 119.600 -0.249 0.000 2.091 54 M HA -0.125 4.355 4.480 0.000 0.000 0.259 54 M C 2.235 178.118 176.300 -0.695 0.000 1.076 54 M CA 2.391 57.437 55.300 -0.424 0.000 1.111 54 M CB -0.575 31.850 32.600 -0.291 0.000 1.291 54 M HN 0.469 nan 8.290 nan 0.000 0.417 55 V N -0.470 119.178 119.914 -0.444 0.000 2.252 55 V HA -0.303 3.817 4.120 0.000 0.000 0.249 55 V C 2.309 178.249 176.094 -0.258 0.000 1.056 55 V CA 2.023 64.113 62.300 -0.350 0.000 1.022 55 V CB -1.117 30.668 31.823 -0.063 0.000 0.641 55 V HN 0.521 nan 8.190 nan 0.000 0.445 56 R N -0.176 120.233 120.500 -0.152 0.000 2.162 56 R HA -0.296 4.044 4.340 0.000 0.000 0.245 56 R C 2.439 178.694 176.300 -0.074 0.000 1.129 56 R CA 2.502 58.553 56.100 -0.081 0.000 0.940 56 R CB -1.787 28.474 30.300 -0.066 0.000 0.875 56 R HN 0.882 nan 8.270 nan 0.000 0.437 57 H N 1.064 119.994 119.070 -0.233 0.000 2.362 57 H HA -0.199 4.357 4.556 0.000 0.000 0.294 57 H C 0.071 175.379 175.328 -0.033 0.000 1.113 57 H CA 1.883 57.828 56.048 -0.172 0.000 1.253 57 H CB -0.085 29.527 29.762 -0.249 0.000 1.363 57 H HN 0.173 nan 8.280 nan 0.000 0.494 58 F N 0.293 120.345 119.950 0.170 0.000 2.564 58 F HA 0.493 5.020 4.527 0.000 0.000 0.361 58 F C -0.277 175.543 175.800 0.033 0.000 1.161 58 F CA -1.590 56.462 58.000 0.087 0.000 1.198 58 F CB -0.403 38.713 39.000 0.193 0.000 1.424 58 F HN -0.257 nan 8.300 nan 0.000 0.517 59 R N 1.894 122.520 120.500 0.210 0.000 2.566 59 R HA 0.110 4.450 4.340 0.000 0.000 0.273 59 R C 0.680 177.065 176.300 0.143 0.000 0.981 59 R CA 0.258 56.442 56.100 0.139 0.000 1.091 59 R CB -0.000 30.337 30.300 0.063 0.000 0.924 59 R HN 0.683 nan 8.270 nan 0.000 0.411 60 R N -0.053 120.520 120.500 0.121 0.000 3.741 60 R HA -0.206 4.134 4.340 0.000 0.000 0.292 60 R C 0.744 177.086 176.300 0.071 0.000 1.176 60 R CA 0.576 56.725 56.100 0.082 0.000 0.794 60 R CB -1.843 28.484 30.300 0.045 0.000 1.213 60 R HN 0.947 nan 8.270 nan 0.000 0.494 61 G N -0.614 108.279 108.800 0.156 0.000 2.583 61 G HA2 0.378 4.338 3.960 0.000 0.000 0.275 61 G HA3 0.378 4.338 3.960 0.000 0.000 0.275 61 G C 1.037 175.861 174.900 -0.126 0.000 1.342 61 G CA -0.145 44.919 45.100 -0.059 0.000 1.030 61 G HN 0.248 nan 8.290 nan 0.000 0.520 62 G N -1.087 107.503 108.800 -0.350 0.000 2.519 62 G HA2 0.292 4.252 3.960 0.000 0.000 0.161 62 G HA3 0.292 4.252 3.960 0.000 0.000 0.161 62 G C 0.127 174.968 174.900 -0.098 0.000 1.671 62 G CA 0.235 45.210 45.100 -0.208 0.000 1.028 62 G HN 0.630 nan 8.290 nan 0.000 0.486 63 K N -0.441 119.866 120.400 -0.156 0.000 2.471 63 K HA 0.490 4.810 4.320 0.000 0.000 0.252 63 K C -0.991 175.372 176.600 -0.394 0.000 0.938 63 K CA -0.532 55.633 56.287 -0.203 0.000 0.796 63 K CB 1.444 33.812 32.500 -0.221 0.000 1.161 63 K HN 0.293 nan 8.250 nan 0.000 0.425 64 I N 4.203 124.660 120.570 -0.189 0.000 2.396 64 I HA 0.293 4.463 4.170 0.000 0.000 0.292 64 I C -0.744 175.312 176.117 -0.102 0.000 0.999 64 I CA -0.738 60.494 61.300 -0.114 0.000 1.310 64 I CB 0.648 38.707 38.000 0.098 0.000 1.404 64 I HN 0.405 nan 8.210 nan 0.000 0.496 65 F N 6.235 126.234 119.950 0.081 0.000 2.403 65 F HA 0.405 4.932 4.527 0.000 0.000 0.355 65 F C 0.386 176.120 175.800 -0.111 0.000 1.119 65 F CA -1.386 56.584 58.000 -0.049 0.000 1.007 65 F CB 1.029 39.938 39.000 -0.152 0.000 1.194 65 F HN 0.229 nan 8.300 nan 0.000 0.443 66 I N 1.246 121.835 120.570 0.032 0.000 2.256 66 I HA 0.451 4.621 4.170 0.000 0.000 0.294 66 I C 1.289 177.257 176.117 -0.250 0.000 1.127 66 I CA -0.649 60.518 61.300 -0.222 0.000 1.247 66 I CB 0.785 38.706 38.000 -0.131 0.000 1.460 66 I HN 0.476 nan 8.210 nan 0.000 0.511 67 R N 5.426 125.740 120.500 -0.311 0.000 2.091 67 R HA 0.007 4.347 4.340 0.000 0.000 0.238 67 R C 0.973 177.153 176.300 -0.199 0.000 1.136 67 R CA 1.555 57.492 56.100 -0.273 0.000 0.959 67 R CB -0.232 29.923 30.300 -0.242 0.000 0.856 67 R HN 0.885 nan 8.270 nan 0.000 0.437 68 I N -3.081 117.368 120.570 -0.201 0.000 2.834 68 I HA 0.361 4.531 4.170 0.000 0.000 0.305 68 I C -0.742 175.406 176.117 0.053 0.000 1.008 68 I CA -0.788 60.463 61.300 -0.081 0.000 1.273 68 I CB 1.039 38.983 38.000 -0.092 0.000 1.432 68 I HN -0.134 nan 8.210 nan 0.000 0.557 69 F N 4.603 124.486 119.950 -0.111 0.000 2.585 69 F HA 0.507 5.034 4.527 0.000 0.000 0.319 69 F C -2.569 173.192 175.800 -0.066 0.000 1.165 69 F CA -2.629 55.316 58.000 -0.091 0.000 0.949 69 F CB 2.092 41.037 39.000 -0.091 0.000 1.218 69 F HN 0.306 nan 8.300 nan 0.000 0.453 70 P HA 0.109 nan 4.420 nan 0.000 0.266 70 P C -0.328 176.621 177.300 -0.584 0.000 1.419 70 P CA 0.248 63.086 63.100 -0.437 0.000 1.112 70 P CB 0.306 31.822 31.700 -0.308 0.000 1.438 71 D N 1.939 122.150 120.400 -0.316 0.000 2.369 71 D HA 0.031 4.671 4.640 0.000 0.000 0.211 71 D C 0.121 176.419 176.300 -0.003 0.000 1.077 71 D CA -0.135 53.760 54.000 -0.177 0.000 0.842 71 D CB 0.520 41.323 40.800 0.005 0.000 0.947 71 D HN 0.246 nan 8.370 nan 0.000 0.509 72 K N 1.400 121.787 120.400 -0.021 0.000 2.185 72 K HA 0.389 4.709 4.320 0.000 0.000 0.269 72 K C -2.854 173.717 176.600 -0.048 0.000 0.987 72 K CA -2.017 54.225 56.287 -0.075 0.000 0.865 72 K CB 1.878 34.192 32.500 -0.310 0.000 1.090 72 K HN -0.165 nan 8.250 nan 0.000 0.450 73 P HA 0.054 nan 4.420 nan 0.000 0.287 73 P C -1.577 175.531 177.300 -0.320 0.000 1.281 73 P CA -0.343 62.471 63.100 -0.476 0.000 0.781 73 P CB 0.310 31.834 31.700 -0.294 0.000 0.903 74 Y N 3.405 123.416 120.300 -0.481 0.000 2.383 74 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 74 Y C 0.098 175.878 175.900 -0.201 0.000 0.986 74 Y CA -0.053 57.874 58.100 -0.288 0.000 1.175 74 Y CB 0.356 38.699 38.460 -0.195 0.000 1.152 74 Y HN 0.211 nan 8.280 nan 0.000 0.511 75 T N 7.137 121.422 114.554 -0.449 0.000 2.907 75 T HA 0.453 4.803 4.350 0.000 0.000 0.284 75 T C -1.168 173.217 174.700 -0.525 0.000 1.004 75 T CA -0.701 61.166 62.100 -0.389 0.000 1.063 75 T CB 0.446 69.187 68.868 -0.211 0.000 0.992 75 T HN 0.651 nan 8.240 nan 0.000 0.483 76 K N 2.761 122.955 120.400 -0.343 0.000 2.571 76 K HA 0.306 4.626 4.320 0.000 0.000 0.252 76 K C -0.815 175.699 176.600 -0.144 0.000 0.956 76 K CA -0.706 55.419 56.287 -0.269 0.000 0.822 76 K CB 1.156 33.476 32.500 -0.300 0.000 1.286 76 K HN 0.428 nan 8.250 nan 0.000 0.439 77 K N 3.060 123.398 120.400 -0.103 0.000 2.230 77 K HA 0.192 4.512 4.320 0.000 0.000 0.253 77 K C -2.212 174.358 176.600 -0.050 0.000 1.008 77 K CA -1.380 54.868 56.287 -0.065 0.000 0.910 77 K CB 0.185 32.656 32.500 -0.048 0.000 0.994 77 K HN 0.412 nan 8.250 nan 0.000 0.495 78 P HA 0.011 nan 4.420 nan 0.000 0.272 78 P C -0.548 176.741 177.300 -0.019 0.000 1.240 78 P CA -0.313 62.772 63.100 -0.025 0.000 0.791 78 P CB 0.454 32.142 31.700 -0.020 0.000 0.978 79 L N 1.905 123.121 121.223 -0.012 0.000 2.410 79 L HA 0.003 4.343 4.340 0.000 0.000 0.273 79 L C 0.573 177.439 176.870 -0.007 0.000 1.144 79 L CA 0.415 55.251 54.840 -0.008 0.000 0.863 79 L CB -0.400 41.657 42.059 -0.003 0.000 1.140 79 L HN 0.632 nan 8.230 nan 0.000 0.463 80 E N 0.648 120.844 120.200 -0.006 0.000 2.868 80 E HA -0.208 4.142 4.350 0.000 0.000 0.278 80 E C -0.423 176.173 176.600 -0.007 0.000 1.009 80 E CA 0.561 56.958 56.400 -0.006 0.000 0.856 80 E CB -1.352 28.345 29.700 -0.004 0.000 1.428 80 E HN 0.486 nan 8.360 nan 0.000 0.423 81 V N -2.569 117.339 119.914 -0.010 0.000 3.234 81 V HA 0.627 4.747 4.120 0.000 0.000 0.317 81 V C 0.673 176.761 176.094 -0.010 0.000 1.081 81 V CA -0.750 61.544 62.300 -0.010 0.000 1.037 81 V CB 1.770 33.585 31.823 -0.013 0.000 1.148 81 V HN 0.143 nan 8.190 nan 0.000 0.453 82 R N 1.164 121.658 120.500 -0.009 0.000 2.608 82 R HA 0.588 4.928 4.340 0.000 0.000 0.255 82 R C -0.301 175.993 176.300 -0.010 0.000 1.086 82 R CA -1.121 54.974 56.100 -0.009 0.000 1.125 82 R CB 0.528 30.824 30.300 -0.007 0.000 1.193 82 R HN 0.622 nan 8.270 nan 0.000 0.553 83 M N 0.996 120.591 119.600 -0.009 0.000 2.252 83 M HA 0.155 4.635 4.480 0.000 0.000 0.333 83 M C 0.865 177.159 176.300 -0.009 0.000 1.111 83 M CA 0.709 56.004 55.300 -0.010 0.000 1.140 83 M CB -0.288 32.308 32.600 -0.008 0.000 1.538 83 M HN 0.882 nan 8.290 nan 0.000 0.448 84 G N 2.317 111.111 108.800 -0.011 0.000 2.710 84 G HA2 -0.077 3.883 3.960 0.000 0.000 0.668 84 G HA3 -0.077 3.883 3.960 0.000 0.000 0.668 84 G C -0.655 174.239 174.900 -0.011 0.000 1.320 84 G CA -0.480 44.614 45.100 -0.010 0.000 0.860 84 G HN 0.777 nan 8.290 nan 0.000 0.538 85 K N -1.247 119.147 120.400 -0.010 0.000 3.335 85 K HA 0.332 4.652 4.320 0.000 0.000 0.271 85 K C 1.283 177.876 176.600 -0.012 0.000 1.105 85 K CA 2.326 58.607 56.287 -0.010 0.000 0.799 85 K CB -1.374 31.120 32.500 -0.010 0.000 1.309 85 K HN 2.830 nan 8.250 nan 0.000 0.469 86 G N -0.366 108.427 108.800 -0.012 0.000 2.795 86 G HA2 -0.288 3.672 3.960 0.000 0.000 0.664 86 G HA3 -0.288 3.672 3.960 0.000 0.000 0.664 86 G C -0.710 174.178 174.900 -0.020 0.000 1.381 86 G CA -0.259 44.833 45.100 -0.014 0.000 0.853 86 G HN 0.389 nan 8.290 nan 0.000 0.545 87 K N 0.375 120.761 120.400 -0.023 0.000 2.174 87 K HA 0.581 4.901 4.320 0.000 0.000 0.275 87 K C 1.390 177.963 176.600 -0.045 0.000 1.015 87 K CA 0.134 56.401 56.287 -0.033 0.000 0.933 87 K CB 0.482 32.964 32.500 -0.031 0.000 1.025 87 K HN 1.291 nan 8.250 nan 0.000 0.463 88 G N 2.564 111.327 108.800 -0.061 0.000 2.846 88 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 88 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 88 G C -0.378 174.473 174.900 -0.082 0.000 1.253 88 G CA -0.325 44.728 45.100 -0.078 0.000 0.918 88 G HN 0.842 nan 8.290 nan 0.000 0.597 89 N N -2.191 116.457 118.700 -0.086 0.000 2.476 89 N HA 0.343 5.083 4.740 0.000 0.000 0.275 89 N C -0.363 175.076 175.510 -0.118 0.000 1.190 89 N CA -0.859 52.143 53.050 -0.079 0.000 0.977 89 N CB 1.542 39.995 38.487 -0.057 0.000 1.200 89 N HN 0.163 nan 8.380 nan 0.000 0.515 90 V N 2.232 122.078 119.914 -0.112 0.000 2.427 90 V HA -0.016 4.104 4.120 0.000 0.000 0.268 90 V C 1.278 177.280 176.094 -0.154 0.000 1.046 90 V CA 0.276 62.473 62.300 -0.172 0.000 0.970 90 V CB 0.924 32.638 31.823 -0.182 0.000 1.001 90 V HN 0.760 nan 8.190 nan 0.000 0.476 91 E N 4.114 124.210 120.200 -0.174 0.000 2.024 91 E HA 0.116 4.466 4.350 0.000 0.000 0.190 91 E C 0.829 177.399 176.600 -0.051 0.000 0.974 91 E CA 1.363 57.714 56.400 -0.082 0.000 0.810 91 E CB 0.654 30.322 29.700 -0.053 0.000 0.775 91 E HN 0.746 nan 8.360 nan 0.000 0.453 92 G N -1.552 107.208 108.800 -0.067 0.000 2.947 92 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 92 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 92 G C -1.578 173.113 174.900 -0.348 0.000 1.243 92 G CA -0.602 44.458 45.100 -0.066 0.000 0.802 92 G HN 0.134 nan 8.290 nan 0.000 0.560 93 Y N -0.819 119.464 120.300 -0.028 0.000 2.477 93 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 93 Y C 0.358 176.158 175.900 -0.166 0.000 0.981 93 Y CA -0.759 57.271 58.100 -0.116 0.000 1.033 93 Y CB 2.521 40.876 38.460 -0.176 0.000 1.245 93 Y HN 0.516 nan 8.280 nan 0.000 0.455 94 V N -0.599 119.252 119.914 -0.106 0.000 3.158 94 V HA 1.047 5.167 4.120 0.000 0.000 0.315 94 V C -0.825 175.160 176.094 -0.181 0.000 1.148 94 V CA -1.320 60.880 62.300 -0.166 0.000 1.042 94 V CB 1.693 33.341 31.823 -0.292 0.000 1.101 94 V HN 0.908 nan 8.190 nan 0.000 0.448 95 A N 0.834 123.583 122.820 -0.118 0.000 2.353 95 A HA 0.763 5.083 4.320 0.000 0.000 0.299 95 A C -0.683 176.900 177.584 -0.002 0.000 1.089 95 A CA -0.613 51.374 52.037 -0.084 0.000 0.736 95 A CB 1.383 20.348 19.000 -0.059 0.000 1.195 95 A HN 1.229 nan 8.150 nan 0.000 0.447 96 V N 2.618 122.533 119.914 0.003 0.000 2.521 96 V HA 0.300 4.420 4.120 0.000 0.000 0.286 96 V C -0.015 176.139 176.094 0.101 0.000 1.034 96 V CA 0.094 62.473 62.300 0.131 0.000 1.045 96 V CB 0.916 32.811 31.823 0.120 0.000 0.974 96 V HN 0.586 nan 8.190 nan 0.000 0.480 97 V N 5.931 125.920 119.914 0.126 0.000 2.482 97 V HA 0.422 4.542 4.120 0.000 0.000 0.295 97 V C -0.053 176.082 176.094 0.068 0.000 1.026 97 V CA -1.006 61.339 62.300 0.076 0.000 0.856 97 V CB 1.649 33.514 31.823 0.071 0.000 1.001 97 V HN 0.831 nan 8.190 nan 0.000 0.424 98 K N 4.496 124.926 120.400 0.050 0.000 2.118 98 K HA 0.537 4.857 4.320 0.000 0.000 0.254 98 K C -2.716 173.903 176.600 0.032 0.000 0.961 98 K CA -1.970 54.341 56.287 0.039 0.000 0.876 98 K CB 1.638 34.159 32.500 0.034 0.000 1.077 98 K HN 0.323 nan 8.250 nan 0.000 0.440 99 P HA -0.113 nan 4.420 nan 0.000 0.261 99 P C 0.449 177.767 177.300 0.030 0.000 1.173 99 P CA 1.151 64.267 63.100 0.027 0.000 0.760 99 P CB 0.321 32.032 31.700 0.019 0.000 0.783 100 G N 1.712 110.535 108.800 0.038 0.000 2.176 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 100 G C 0.205 175.133 174.900 0.047 0.000 0.986 100 G CA -0.190 44.937 45.100 0.045 0.000 0.643 100 G HN 0.712 nan 8.290 nan 0.000 0.522 101 R N 0.552 121.075 120.500 0.039 0.000 2.349 101 R HA 0.585 4.925 4.340 0.000 0.000 0.299 101 R C 0.231 176.557 176.300 0.043 0.000 1.027 101 R CA -0.348 55.767 56.100 0.025 0.000 0.958 101 R CB 1.090 31.398 30.300 0.013 0.000 1.047 101 R HN 0.159 nan 8.270 nan 0.000 0.468 102 V N 7.377 127.309 119.914 0.030 0.000 2.408 102 V HA 0.112 4.232 4.120 0.000 0.000 0.267 102 V C 0.885 176.983 176.094 0.006 0.000 1.047 102 V CA -0.020 62.311 62.300 0.051 0.000 0.937 102 V CB 0.998 32.852 31.823 0.053 0.000 0.999 102 V HN 0.962 nan 8.190 nan 0.000 0.472 103 M N 3.621 123.251 119.600 0.050 0.000 2.557 103 M HA 0.330 4.810 4.480 0.000 0.000 0.262 103 M C -0.245 175.874 176.300 -0.301 0.000 1.168 103 M CA 1.453 56.705 55.300 -0.081 0.000 1.194 103 M CB 0.353 33.017 32.600 0.106 0.000 1.311 103 M HN 0.469 nan 8.290 nan 0.000 0.489 104 F N 0.201 120.169 119.950 0.030 0.000 2.577 104 F HA 0.505 5.032 4.527 0.000 0.000 0.318 104 F C -0.593 175.247 175.800 0.066 0.000 1.065 104 F CA -1.148 56.879 58.000 0.044 0.000 0.929 104 F CB 1.524 40.542 39.000 0.031 0.000 1.237 104 F HN -0.114 nan 8.300 nan 0.000 0.468 105 E N 1.178 121.545 120.200 0.279 0.000 2.321 105 E HA 0.605 4.955 4.350 0.000 0.000 0.278 105 E C -1.574 175.119 176.600 0.156 0.000 0.902 105 E CA -0.931 55.610 56.400 0.235 0.000 0.758 105 E CB 2.963 32.834 29.700 0.284 0.000 1.213 105 E HN 0.376 nan 8.360 nan 0.000 0.426 106 V N -0.904 119.086 119.914 0.126 0.000 3.096 106 V HA 1.026 5.146 4.120 0.000 0.000 0.319 106 V C -0.233 175.865 176.094 0.006 0.000 1.103 106 V CA -0.835 61.480 62.300 0.025 0.000 1.016 106 V CB 1.541 33.438 31.823 0.124 0.000 1.090 106 V HN 0.840 nan 8.190 nan 0.000 0.449 107 A N -0.112 122.649 122.820 -0.098 0.000 2.608 107 A HA 0.798 5.118 4.320 0.000 0.000 0.292 107 A C 0.359 177.885 177.584 -0.096 0.000 1.066 107 A CA -0.071 51.938 52.037 -0.046 0.000 0.676 107 A CB 0.921 19.908 19.000 -0.022 0.000 1.277 107 A HN 2.656 nan 8.150 nan 0.000 0.413 108 G N -1.183 107.587 108.800 -0.049 0.000 2.225 108 G HA2 0.252 4.212 3.960 0.000 0.000 0.264 108 G HA3 0.252 4.212 3.960 0.000 0.000 0.264 108 G C 0.038 174.853 174.900 -0.141 0.000 1.060 108 G CA 0.904 45.958 45.100 -0.076 0.000 0.833 108 G HN 2.253 nan 8.290 nan 0.000 0.498 109 V N -1.162 118.679 119.914 -0.122 0.000 3.147 109 V HA 0.809 4.929 4.120 0.000 0.000 0.299 109 V C 0.922 176.967 176.094 -0.080 0.000 1.302 109 V CA 0.622 62.810 62.300 -0.187 0.000 1.015 109 V CB 1.800 33.372 31.823 -0.419 0.000 1.086 109 V HN 1.225 nan 8.190 nan 0.000 0.437 110 T N 1.600 116.106 114.554 -0.079 0.000 2.533 110 T HA -0.025 4.325 4.350 0.000 0.000 0.366 110 T C 0.995 175.648 174.700 -0.078 0.000 1.055 110 T CA 1.486 63.563 62.100 -0.038 0.000 1.043 110 T CB 0.413 69.261 68.868 -0.033 0.000 1.044 110 T HN 0.975 nan 8.240 nan 0.000 0.535 111 E N -0.819 119.327 120.200 -0.090 0.000 2.276 111 E HA 0.018 4.368 4.350 0.000 0.000 0.193 111 E C 1.938 178.389 176.600 -0.248 0.000 0.983 111 E CA 0.410 56.641 56.400 -0.283 0.000 0.861 111 E CB -0.052 29.582 29.700 -0.111 0.000 0.817 111 E HN 0.816 nan 8.360 nan 0.000 0.485 112 E N 0.280 120.419 120.200 -0.102 0.000 2.274 112 E HA -0.180 4.170 4.350 0.000 0.000 0.194 112 E C 1.913 178.512 176.600 -0.001 0.000 0.996 112 E CA 0.766 57.139 56.400 -0.047 0.000 0.840 112 E CB 0.235 29.932 29.700 -0.004 0.000 0.772 112 E HN 0.293 nan 8.360 nan 0.000 0.491 113 Q N -0.337 119.471 119.800 0.014 0.000 2.089 113 Q HA 0.004 4.344 4.340 0.000 0.000 0.195 113 Q C 2.227 178.234 176.000 0.012 0.000 0.963 113 Q CA 0.895 56.798 55.803 0.167 0.000 0.834 113 Q CB -0.000 28.853 28.738 0.192 0.000 0.906 113 Q HN 0.292 nan 8.270 nan 0.000 0.452 114 A N 1.127 123.880 122.820 -0.112 0.000 1.883 114 A HA -0.218 4.102 4.320 0.000 0.000 0.217 114 A C 2.080 179.540 177.584 -0.207 0.000 1.186 114 A CA 1.435 53.372 52.037 -0.167 0.000 0.624 114 A CB -0.467 18.289 19.000 -0.408 0.000 0.822 114 A HN 0.253 nan 8.150 nan 0.000 0.444 115 M N -1.001 118.448 119.600 -0.252 0.000 2.108 115 M HA -0.156 4.324 4.480 0.000 0.000 0.261 115 M C 2.054 178.282 176.300 -0.120 0.000 1.066 115 M CA 2.088 57.287 55.300 -0.168 0.000 1.107 115 M CB -1.234 31.284 32.600 -0.136 0.000 1.356 115 M HN 0.599 nan 8.290 nan 0.000 0.406 116 E N 0.302 120.432 120.200 -0.117 0.000 2.015 116 E HA -0.044 4.306 4.350 0.000 0.000 0.191 116 E C 1.950 178.366 176.600 -0.307 0.000 0.991 116 E CA 1.744 58.074 56.400 -0.116 0.000 0.802 116 E CB -0.320 29.435 29.700 0.092 0.000 0.759 116 E HN 0.336 nan 8.360 nan 0.000 0.447 117 A N 1.135 123.581 122.820 -0.624 0.000 1.852 117 A HA -0.251 4.069 4.320 0.000 0.000 0.217 117 A C 2.377 179.781 177.584 -0.301 0.000 1.215 117 A CA 2.107 53.786 52.037 -0.597 0.000 0.641 117 A CB -1.309 17.427 19.000 -0.442 0.000 0.838 117 A HN 0.383 nan 8.150 nan 0.000 0.450 118 L N -1.075 120.030 121.223 -0.196 0.000 2.189 118 L HA -0.235 4.105 4.340 0.000 0.000 0.214 118 L C 2.815 179.598 176.870 -0.145 0.000 1.097 118 L CA 1.795 56.544 54.840 -0.153 0.000 0.764 118 L CB -0.568 41.451 42.059 -0.067 0.000 0.900 118 L HN 0.546 nan 8.230 nan 0.000 0.436 119 R N 0.439 120.867 120.500 -0.119 0.000 2.075 119 R HA -0.163 4.177 4.340 0.000 0.000 0.232 119 R C 2.226 178.509 176.300 -0.028 0.000 1.126 119 R CA 1.235 57.292 56.100 -0.071 0.000 0.963 119 R CB 0.061 30.350 30.300 -0.017 0.000 0.858 119 R HN 0.221 nan 8.270 nan 0.000 0.435 120 I N 1.115 121.667 120.570 -0.029 0.000 2.252 120 I HA -0.136 4.034 4.170 0.000 0.000 0.245 120 I C 2.572 178.652 176.117 -0.062 0.000 1.102 120 I CA 1.291 62.607 61.300 0.027 0.000 1.385 120 I CB -1.661 36.311 38.000 -0.046 0.000 1.064 120 I HN 0.219 nan 8.210 nan 0.000 0.414 121 A N 1.280 123.983 122.820 -0.196 0.000 1.948 121 A HA -0.171 4.149 4.320 0.000 0.000 0.220 121 A C 2.515 179.953 177.584 -0.242 0.000 1.177 121 A CA 2.082 53.926 52.037 -0.323 0.000 0.636 121 A CB -1.393 17.277 19.000 -0.550 0.000 0.815 121 A HN 0.446 nan 8.150 nan 0.000 0.449 122 G N -1.815 106.864 108.800 -0.202 0.000 2.422 122 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 122 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 122 G C 1.414 176.198 174.900 -0.193 0.000 1.146 122 G CA 0.970 45.951 45.100 -0.199 0.000 0.769 122 G HN 0.701 nan 8.290 nan 0.000 0.547 123 H N 0.335 119.359 119.070 -0.076 0.000 2.545 123 H HA 0.063 4.619 4.556 0.000 0.000 0.282 123 H C 1.552 176.849 175.328 -0.052 0.000 1.020 123 H CA 0.907 56.922 56.048 -0.055 0.000 1.243 123 H CB 0.418 30.149 29.762 -0.052 0.000 1.377 123 H HN 0.214 nan 8.280 nan 0.000 0.581 124 K N 0.546 120.960 120.400 0.024 0.000 2.374 124 K HA 0.228 4.548 4.320 0.000 0.000 0.196 124 K C 0.543 177.143 176.600 -0.000 0.000 1.023 124 K CA 0.055 56.343 56.287 0.002 0.000 1.103 124 K CB 0.800 33.278 32.500 -0.035 0.000 0.848 124 K HN 0.208 nan 8.250 nan 0.000 0.528 125 L N 1.972 123.189 121.223 -0.010 0.000 2.330 125 L HA 0.325 4.665 4.340 0.000 0.000 0.271 125 L C -1.331 175.540 176.870 0.002 0.000 1.013 125 L CA -1.746 53.097 54.840 0.005 0.000 0.816 125 L CB 1.607 43.671 42.059 0.009 0.000 1.287 125 L HN -0.210 nan 8.230 nan 0.000 0.435 126 P HA 0.052 nan 4.420 nan 0.000 0.245 126 P C -0.060 177.236 177.300 -0.007 0.000 1.212 126 P CA 0.738 63.838 63.100 -0.000 0.000 0.774 126 P CB 0.320 32.019 31.700 -0.002 0.000 0.999 127 I N -4.063 116.504 120.570 -0.004 0.000 3.206 127 I HA 0.543 4.713 4.170 0.000 0.000 0.313 127 I C -0.494 175.611 176.117 -0.020 0.000 1.103 127 I CA -1.900 59.395 61.300 -0.008 0.000 0.985 127 I CB 1.867 39.870 38.000 0.005 0.000 1.240 127 I HN -0.424 nan 8.210 nan 0.000 0.464 128 K N 1.546 121.935 120.400 -0.018 0.000 2.205 128 K HA 0.439 4.759 4.320 0.000 0.000 0.279 128 K C -0.139 176.450 176.600 -0.017 0.000 1.027 128 K CA -0.360 55.911 56.287 -0.028 0.000 0.932 128 K CB 1.457 33.946 32.500 -0.019 0.000 1.032 128 K HN 0.832 nan 8.250 nan 0.000 0.466 129 T N -0.615 113.920 114.554 -0.033 0.000 2.841 129 T HA 0.544 4.894 4.350 0.000 0.000 0.276 129 T C -0.810 173.888 174.700 -0.003 0.000 1.003 129 T CA -0.970 61.123 62.100 -0.011 0.000 0.995 129 T CB 1.639 70.490 68.868 -0.029 0.000 1.260 129 T HN 0.509 nan 8.240 nan 0.000 0.581 130 K N 0.421 120.833 120.400 0.021 0.000 2.570 130 K HA 0.468 4.788 4.320 0.000 0.000 0.256 130 K C -1.426 175.210 176.600 0.060 0.000 0.939 130 K CA -0.725 55.583 56.287 0.036 0.000 0.833 130 K CB 1.776 34.305 32.500 0.048 0.000 1.318 130 K HN 0.721 nan 8.250 nan 0.000 0.433 131 I N 3.446 124.053 120.570 0.060 0.000 2.834 131 I HA 0.466 4.636 4.170 0.000 0.000 0.305 131 I C 0.273 176.470 176.117 0.134 0.000 1.008 131 I CA -0.891 60.462 61.300 0.089 0.000 1.273 131 I CB 1.519 39.558 38.000 0.065 0.000 1.432 131 I HN 0.482 nan 8.210 nan 0.000 0.557 132 V N 1.229 121.247 119.914 0.174 0.000 3.202 132 V HA 0.560 4.680 4.120 0.000 0.000 0.306 132 V C -0.170 176.033 176.094 0.183 0.000 1.283 132 V CA -0.835 61.584 62.300 0.198 0.000 1.065 132 V CB 1.997 33.958 31.823 0.230 0.000 1.079 132 V HN 0.876 nan 8.190 nan 0.000 0.448 133 R N 0.486 121.058 120.500 0.121 0.000 1.730 133 R HA 0.600 4.940 4.340 0.000 0.000 0.132 133 R C 1.276 177.415 176.300 -0.268 0.000 2.109 133 R CA 0.430 56.478 56.100 -0.086 0.000 1.772 133 R CB 0.330 30.641 30.300 0.018 0.000 1.311 133 R HN 0.849 nan 8.270 nan 0.000 0.482 134 R N -0.117 120.341 120.500 -0.071 0.000 2.531 134 R HA -0.018 4.322 4.340 0.000 0.000 0.093 134 R C -0.092 176.398 176.300 0.316 0.000 0.512 134 R CA 0.494 56.508 56.100 -0.143 0.000 0.739 134 R CB -0.180 29.986 30.300 -0.222 0.000 0.992 134 R HN 0.656 nan 8.270 nan 0.000 0.573 135 D N 0.871 121.512 120.400 0.402 0.000 2.098 135 D HA -0.154 4.486 4.640 0.000 0.000 0.207 135 D C 1.311 177.684 176.300 0.121 0.000 0.979 135 D CA 1.325 55.444 54.000 0.198 0.000 0.878 135 D CB -0.504 40.362 40.800 0.109 0.000 1.028 135 D HN 0.171 nan 8.370 nan 0.000 0.452 136 A N -0.251 122.531 122.820 -0.064 0.000 2.216 136 A HA -0.081 4.239 4.320 0.000 0.000 0.214 136 A C 0.523 177.992 177.584 -0.191 0.000 1.160 136 A CA 0.089 52.023 52.037 -0.171 0.000 0.725 136 A CB -1.281 17.573 19.000 -0.244 0.000 0.784 136 A HN 0.393 nan 8.150 nan 0.000 0.472 137 Y N 1.496 121.782 120.300 -0.024 0.000 2.517 137 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 137 Y C -0.312 175.494 175.900 -0.157 0.000 1.247 137 Y CA -0.403 57.658 58.100 -0.065 0.000 1.774 137 Y CB -0.073 38.399 38.460 0.021 0.000 1.641 137 Y HN 0.245 nan 8.280 nan 0.000 0.457 138 D N 2.090 122.431 120.400 -0.098 0.000 2.945 138 D HA 0.059 4.699 4.640 0.000 0.000 0.369 138 D C -0.023 176.172 176.300 -0.175 0.000 1.294 138 D CA -0.147 53.783 54.000 -0.116 0.000 0.778 138 D CB 0.654 41.416 40.800 -0.064 0.000 1.188 138 D HN 0.463 nan 8.370 nan 0.000 0.479 139 E N 0.731 120.736 120.200 -0.325 0.000 2.303 139 E HA 0.164 4.514 4.350 0.000 0.000 0.211 139 E C 1.325 177.805 176.600 -0.201 0.000 1.223 139 E CA -0.167 56.059 56.400 -0.290 0.000 1.344 139 E CB -0.035 29.374 29.700 -0.485 0.000 1.299 139 E HN 0.306 nan 8.360 nan 0.000 0.441 140 A N 0.761 123.492 122.820 -0.148 0.000 2.264 140 A HA -0.053 4.267 4.320 0.000 0.000 0.207 140 A C 0.284 177.828 177.584 -0.066 0.000 1.196 140 A CA 0.341 52.318 52.037 -0.101 0.000 0.778 140 A CB -0.158 18.792 19.000 -0.084 0.000 0.779 140 A HN 0.257 nan 8.150 nan 0.000 0.483 141 Q N 0.000 119.764 119.800 -0.061 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 141 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481