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 1jto_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGGSLRLS cAASGYTIGP YcMGWFRQAP GKEREGVAAI DATA SEQUENCE NMGGGITYYA DSVKGRFTIS QDNAKNTVYL LMNSLEPEDT AIYYcAADST DATA SEQUENCE IYASYYEcGH GLSTGGYGYD SWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.051 176.094 -0.072 0.000 1.182 2 V CA 0.000 62.172 62.300 -0.214 0.000 1.235 2 V CB 0.000 31.591 31.823 -0.386 0.000 1.184 3 Q N 3.769 123.563 119.800 -0.010 0.000 2.379 3 Q HA 0.726 5.067 4.340 0.001 0.000 0.278 3 Q C -1.655 174.387 176.000 0.071 0.000 1.068 3 Q CA -0.758 55.066 55.803 0.035 0.000 0.816 3 Q CB 3.322 32.075 28.738 0.024 0.000 1.387 3 Q HN 0.659 nan 8.270 nan 0.000 0.413 4 L N 2.887 124.147 121.223 0.062 0.000 2.353 4 L HA 0.395 4.736 4.340 0.001 0.000 0.270 4 L C -0.921 175.967 176.870 0.030 0.000 1.003 4 L CA -0.686 54.177 54.840 0.039 0.000 0.862 4 L CB 1.427 43.494 42.059 0.012 0.000 1.221 4 L HN 0.462 nan 8.230 nan 0.000 0.430 5 Q N 2.590 122.407 119.800 0.028 0.000 2.279 5 Q HA 0.618 4.959 4.340 0.001 0.000 0.256 5 Q C -0.218 175.807 176.000 0.041 0.000 0.937 5 Q CA 0.006 55.833 55.803 0.040 0.000 0.933 5 Q CB 1.971 30.734 28.738 0.042 0.000 1.189 5 Q HN 0.644 nan 8.270 nan 0.000 0.417 6 A N 2.087 124.948 122.820 0.069 0.000 2.318 6 A HA 0.779 5.099 4.320 0.001 0.000 0.317 6 A C -0.582 177.082 177.584 0.133 0.000 1.159 6 A CA -0.562 51.547 52.037 0.121 0.000 0.799 6 A CB 0.933 20.017 19.000 0.139 0.000 1.194 6 A HN 0.733 nan 8.150 nan 0.000 0.479 7 S N 1.222 117.011 115.700 0.148 0.000 2.704 7 S HA 0.975 5.445 4.470 0.001 0.000 0.296 7 S C 0.271 174.925 174.600 0.090 0.000 1.138 7 S CA -0.175 58.088 58.200 0.105 0.000 0.875 7 S CB 1.197 64.449 63.200 0.086 0.000 1.151 7 S HN 2.708 nan 8.310 nan 0.000 0.500 8 G N -0.719 108.108 108.800 0.045 0.000 2.685 8 G HA2 0.413 4.373 3.960 0.001 0.000 0.387 8 G HA3 0.413 4.373 3.960 0.001 0.000 0.387 8 G C 0.399 175.279 174.900 -0.034 0.000 1.324 8 G CA -0.039 45.059 45.100 -0.003 0.000 0.878 8 G HN 2.739 nan 8.290 nan 0.000 0.527 9 G N -1.529 107.216 108.800 -0.092 0.000 3.285 9 G HA2 0.577 4.537 3.960 0.001 0.000 0.685 9 G HA3 0.577 4.537 3.960 0.001 0.000 0.685 9 G C 1.099 175.961 174.900 -0.063 0.000 0.938 9 G CA 0.755 45.784 45.100 -0.119 0.000 0.778 9 G HN 2.768 nan 8.290 nan 0.000 0.515 10 G N 0.430 109.189 108.800 -0.067 0.000 3.008 10 G HA2 0.853 4.814 3.960 0.001 0.000 0.148 10 G HA3 0.853 4.814 3.960 0.001 0.000 0.148 10 G C -0.186 174.696 174.900 -0.031 0.000 1.184 10 G CA 0.620 45.700 45.100 -0.033 0.000 1.087 10 G HN 1.515 nan 8.290 nan 0.000 0.602 11 S N -1.175 114.512 115.700 -0.021 0.000 2.593 11 S HA 0.805 5.275 4.470 0.001 0.000 0.297 11 S C -0.961 173.626 174.600 -0.021 0.000 1.112 11 S CA -0.465 57.727 58.200 -0.013 0.000 1.043 11 S CB 1.780 64.978 63.200 -0.003 0.000 1.054 11 S HN 1.314 nan 8.310 nan 0.000 0.516 12 V N 1.830 121.735 119.914 -0.016 0.000 3.177 12 V HA 0.325 4.445 4.120 0.001 0.000 0.287 12 V C -1.742 174.348 176.094 -0.007 0.000 1.465 12 V CA -0.797 61.491 62.300 -0.019 0.000 1.020 12 V CB 2.245 34.047 31.823 -0.036 0.000 1.152 12 V HN 0.954 nan 8.190 nan 0.000 0.448 13 Q N 2.872 122.668 119.800 -0.007 0.000 2.373 13 Q HA 0.627 4.968 4.340 0.001 0.000 0.255 13 Q C 0.470 176.472 176.000 0.003 0.000 0.980 13 Q CA 0.415 56.218 55.803 -0.001 0.000 0.882 13 Q CB 1.222 29.958 28.738 -0.003 0.000 1.249 13 Q HN 1.131 nan 8.270 nan 0.000 0.438 14 A N 1.388 124.214 122.820 0.010 0.000 2.547 14 A HA 0.356 4.677 4.320 0.001 0.000 0.233 14 A C 1.263 178.853 177.584 0.010 0.000 1.067 14 A CA 0.609 52.655 52.037 0.015 0.000 0.763 14 A CB -0.592 18.418 19.000 0.017 0.000 1.007 14 A HN 1.095 nan 8.150 nan 0.000 0.506 15 G N 0.374 109.182 108.800 0.015 0.000 2.184 15 G HA2 -0.003 3.957 3.960 0.001 0.000 0.264 15 G HA3 -0.003 3.957 3.960 0.001 0.000 0.264 15 G C 0.945 175.847 174.900 0.003 0.000 0.975 15 G CA 0.930 46.035 45.100 0.009 0.000 0.642 15 G HN 1.911 nan 8.290 nan 0.000 0.536 16 G N -1.039 107.761 108.800 0.000 0.000 2.531 16 G HA2 0.727 4.687 3.960 0.001 0.000 0.281 16 G HA3 0.727 4.687 3.960 0.001 0.000 0.281 16 G C -0.184 174.703 174.900 -0.022 0.000 1.382 16 G CA 0.482 45.574 45.100 -0.013 0.000 1.045 16 G HN 1.046 nan 8.290 nan 0.000 0.533 17 S N -1.584 114.089 115.700 -0.045 0.000 2.541 17 S HA 0.654 5.124 4.470 0.001 0.000 0.271 17 S C -1.077 173.458 174.600 -0.109 0.000 1.133 17 S CA -0.370 57.787 58.200 -0.073 0.000 0.876 17 S CB 1.778 64.941 63.200 -0.061 0.000 1.105 17 S HN 0.498 nan 8.310 nan 0.000 0.470 18 L N 1.384 122.506 121.223 -0.169 0.000 2.376 18 L HA 0.672 5.012 4.340 0.001 0.000 0.258 18 L C -0.677 176.052 176.870 -0.236 0.000 1.013 18 L CA -0.683 54.038 54.840 -0.198 0.000 0.822 18 L CB 2.329 44.236 42.059 -0.253 0.000 1.388 18 L HN 0.595 nan 8.230 nan 0.000 0.413 19 R N 2.216 122.598 120.500 -0.198 0.000 2.468 19 R HA 0.576 4.916 4.340 0.001 0.000 0.302 19 R C -1.702 174.495 176.300 -0.171 0.000 1.041 19 R CA -0.490 55.501 56.100 -0.182 0.000 0.899 19 R CB 0.874 31.115 30.300 -0.097 0.000 1.167 19 R HN 0.538 nan 8.270 nan 0.000 0.483 20 L N 2.952 123.982 121.223 -0.321 0.000 2.375 20 L HA 0.509 4.850 4.340 0.001 0.000 0.271 20 L C 0.086 176.928 176.870 -0.047 0.000 1.107 20 L CA -0.500 54.155 54.840 -0.309 0.000 0.806 20 L CB 1.738 43.277 42.059 -0.866 0.000 1.146 20 L HN 0.757 nan 8.230 nan 0.000 0.447 21 S N 0.581 116.412 115.700 0.219 0.000 2.595 21 S HA 0.622 5.092 4.470 0.001 0.000 0.281 21 S C -1.126 173.652 174.600 0.297 0.000 1.117 21 S CA -0.840 57.504 58.200 0.240 0.000 0.873 21 S CB 2.017 65.327 63.200 0.183 0.000 1.108 21 S HN 0.683 nan 8.310 nan 0.000 0.477 22 c N 2.072 120.720 118.600 0.079 0.000 2.620 22 c HA 0.812 5.382 4.570 0.001 0.000 0.356 22 c C -0.036 173.988 174.090 -0.110 0.000 1.082 22 c CA 0.109 56.417 56.329 -0.036 0.000 1.293 22 c CB -0.166 42.211 42.510 -0.222 0.000 1.836 22 c HN 1.277 nan 8.230 nan 0.000 0.453 23 A N 4.181 126.966 122.820 -0.059 0.000 2.312 23 A HA 0.898 5.219 4.320 0.001 0.000 0.326 23 A C -0.041 177.536 177.584 -0.012 0.000 1.172 23 A CA 0.012 52.023 52.037 -0.043 0.000 0.821 23 A CB 0.987 19.985 19.000 -0.004 0.000 1.166 23 A HN 1.780 nan 8.150 nan 0.000 0.493 24 A N 1.739 124.561 122.820 0.004 0.000 2.330 24 A HA 0.776 5.096 4.320 0.001 0.000 0.327 24 A C 0.002 177.676 177.584 0.152 0.000 1.155 24 A CA -0.385 51.706 52.037 0.090 0.000 0.803 24 A CB 0.868 19.881 19.000 0.020 0.000 1.208 24 A HN 0.983 nan 8.150 nan 0.000 0.477 25 S N -0.152 115.655 115.700 0.179 0.000 2.570 25 S HA 0.778 5.249 4.470 0.001 0.000 0.286 25 S C 0.711 175.357 174.600 0.076 0.000 1.099 25 S CA 0.069 58.342 58.200 0.122 0.000 0.913 25 S CB 1.778 65.013 63.200 0.059 0.000 1.085 25 S HN 2.321 nan 8.310 nan 0.000 0.480 26 G N 0.241 109.055 108.800 0.024 0.000 2.176 26 G HA2 -0.230 3.731 3.960 0.001 0.000 0.232 26 G HA3 -0.230 3.731 3.960 0.001 0.000 0.232 26 G C -0.444 174.353 174.900 -0.172 0.000 0.986 26 G CA -0.350 44.691 45.100 -0.097 0.000 0.643 26 G HN 0.612 nan 8.290 nan 0.000 0.522 27 Y N 1.664 121.960 120.300 -0.007 0.000 2.404 27 Y HA 0.456 5.006 4.550 0.001 0.000 0.344 27 Y C 2.020 177.917 175.900 -0.004 0.000 0.995 27 Y CA 0.789 58.885 58.100 -0.007 0.000 1.201 27 Y CB 1.375 39.831 38.460 -0.007 0.000 1.151 27 Y HN 0.074 nan 8.280 nan 0.000 0.517 28 T N 3.711 118.325 114.554 0.100 0.000 2.770 28 T HA -0.019 4.331 4.350 0.001 0.000 0.263 28 T C -0.023 174.733 174.700 0.093 0.000 1.039 28 T CA 1.057 63.196 62.100 0.066 0.000 1.142 28 T CB -0.055 68.830 68.868 0.027 0.000 0.868 28 T HN 0.348 nan 8.240 nan 0.000 0.435 29 I N -0.523 120.126 120.570 0.132 0.000 2.722 29 I HA 0.580 4.750 4.170 0.001 0.000 0.295 29 I C 0.133 176.348 176.117 0.164 0.000 1.161 29 I CA 0.238 61.607 61.300 0.114 0.000 1.032 29 I CB 1.306 39.352 38.000 0.076 0.000 1.244 29 I HN 0.461 nan 8.210 nan 0.000 0.421 30 G N 6.765 115.606 108.800 0.068 0.000 2.632 30 G HA2 -0.089 3.871 3.960 0.001 0.000 0.224 30 G HA3 -0.089 3.871 3.960 0.001 0.000 0.224 30 G C -2.883 171.829 174.900 -0.315 0.000 1.341 30 G CA -0.414 44.672 45.100 -0.023 0.000 0.880 30 G HN 0.617 nan 8.290 nan 0.000 0.566 31 P HA 0.154 nan 4.420 nan 0.000 0.271 31 P C 0.117 177.363 177.300 -0.091 0.000 1.244 31 P CA 0.175 63.038 63.100 -0.396 0.000 0.793 31 P CB 0.608 31.968 31.700 -0.567 0.000 0.984 32 Y N 0.143 120.396 120.300 -0.079 0.000 2.365 32 Y HA 0.096 4.646 4.550 0.001 0.000 0.293 32 Y C 0.571 176.482 175.900 0.020 0.000 1.119 32 Y CA 0.957 59.068 58.100 0.017 0.000 1.203 32 Y CB 0.429 38.965 38.460 0.128 0.000 1.026 32 Y HN 0.255 nan 8.280 nan 0.000 0.549 33 c N 1.187 119.900 118.600 0.188 0.000 2.898 33 c HA 0.689 5.259 4.570 0.001 0.000 0.304 33 c C -0.629 173.531 174.090 0.117 0.000 1.237 33 c CA -1.089 55.330 56.329 0.151 0.000 1.529 33 c CB 1.455 44.051 42.510 0.143 0.000 2.021 33 c HN 0.249 nan 8.230 nan 0.000 0.474 34 M N 1.747 121.431 119.600 0.141 0.000 2.371 34 M HA 0.625 5.106 4.480 0.001 0.000 0.287 34 M C -0.130 176.189 176.300 0.032 0.000 1.149 34 M CA 0.060 55.388 55.300 0.048 0.000 0.929 34 M CB 2.482 35.039 32.600 -0.072 0.000 1.683 34 M HN 0.999 nan 8.290 nan 0.000 0.470 35 G N 1.359 110.072 108.800 -0.144 0.000 2.682 35 G HA2 0.760 4.720 3.960 0.001 0.000 0.303 35 G HA3 0.760 4.720 3.960 0.001 0.000 0.303 35 G C -2.823 171.781 174.900 -0.495 0.000 1.341 35 G CA -0.515 44.438 45.100 -0.245 0.000 0.784 35 G HN 0.658 nan 8.290 nan 0.000 0.497 36 W N -0.544 120.516 121.300 -0.399 0.000 2.785 36 W HA 0.744 5.405 4.660 0.001 0.000 0.333 36 W C -1.317 174.908 176.519 -0.489 0.000 1.062 36 W CA -0.607 56.605 57.345 -0.222 0.000 1.233 36 W CB 2.068 31.524 29.460 -0.007 0.000 1.413 36 W HN 0.302 nan 8.180 nan 0.000 0.489 37 F N 2.732 122.813 119.950 0.218 0.000 2.532 37 F HA 0.677 5.204 4.527 0.001 0.000 0.321 37 F C 0.323 176.267 175.800 0.240 0.000 1.089 37 F CA -1.361 56.766 58.000 0.212 0.000 0.926 37 F CB 1.888 41.038 39.000 0.250 0.000 1.168 37 F HN 0.236 nan 8.300 nan 0.000 0.459 38 R N 1.414 122.038 120.500 0.206 0.000 2.795 38 R HA 0.704 5.044 4.340 0.001 0.000 0.275 38 R C -1.743 174.590 176.300 0.056 0.000 0.981 38 R CA -1.038 54.986 56.100 -0.126 0.000 0.917 38 R CB 2.396 32.200 30.300 -0.826 0.000 1.202 38 R HN 0.731 nan 8.270 nan 0.000 0.469 39 Q N 2.029 121.857 119.800 0.047 0.000 2.290 39 Q HA 0.529 4.870 4.340 0.001 0.000 0.269 39 Q C -1.507 174.521 176.000 0.047 0.000 1.016 39 Q CA -0.588 55.280 55.803 0.110 0.000 0.754 39 Q CB 2.217 31.098 28.738 0.239 0.000 1.247 39 Q HN 0.842 nan 8.270 nan 0.000 0.451 40 A N 4.823 127.666 122.820 0.038 0.000 2.286 40 A HA 0.700 5.021 4.320 0.001 0.000 0.286 40 A C -2.325 175.288 177.584 0.048 0.000 1.097 40 A CA -1.357 50.705 52.037 0.041 0.000 0.821 40 A CB 0.142 19.168 19.000 0.042 0.000 1.076 40 A HN 0.665 nan 8.150 nan 0.000 0.490 41 P HA 0.194 nan 4.420 nan 0.000 0.268 41 P C 0.804 178.126 177.300 0.037 0.000 1.204 41 P CA 1.439 64.564 63.100 0.042 0.000 0.768 41 P CB 0.869 32.593 31.700 0.039 0.000 0.842 42 G N 2.249 111.069 108.800 0.033 0.000 2.179 42 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 42 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 42 G C 0.113 175.031 174.900 0.029 0.000 0.977 42 G CA 0.320 45.437 45.100 0.028 0.000 0.641 42 G HN 0.611 nan 8.290 nan 0.000 0.533 43 K N -0.153 120.268 120.400 0.035 0.000 2.350 43 K HA 0.604 4.925 4.320 0.001 0.000 0.241 43 K C -0.302 176.322 176.600 0.041 0.000 0.994 43 K CA -0.993 55.316 56.287 0.037 0.000 0.839 43 K CB 1.453 33.977 32.500 0.040 0.000 1.244 43 K HN 0.068 nan 8.250 nan 0.000 0.443 44 E N 1.319 121.544 120.200 0.041 0.000 2.373 44 E HA 0.075 4.426 4.350 0.001 0.000 0.263 44 E C -0.536 176.105 176.600 0.068 0.000 1.073 44 E CA -0.104 56.322 56.400 0.043 0.000 0.894 44 E CB 0.706 30.429 29.700 0.038 0.000 1.008 44 E HN 0.248 nan 8.360 nan 0.000 0.420 45 R N 1.868 122.413 120.500 0.074 0.000 2.570 45 R HA 0.044 4.384 4.340 0.001 0.000 0.277 45 R C -0.424 175.979 176.300 0.171 0.000 1.039 45 R CA 0.251 56.429 56.100 0.129 0.000 1.065 45 R CB 0.269 30.620 30.300 0.086 0.000 0.964 45 R HN 0.655 nan 8.270 nan 0.000 0.428 46 E N 2.275 122.608 120.200 0.222 0.000 2.340 46 E HA 0.417 4.767 4.350 0.001 0.000 0.273 46 E C -0.748 176.017 176.600 0.274 0.000 0.891 46 E CA -1.287 55.246 56.400 0.222 0.000 0.757 46 E CB 1.474 31.249 29.700 0.125 0.000 1.231 46 E HN 0.635 nan 8.360 nan 0.000 0.439 47 G N 0.543 109.470 108.800 0.212 0.000 2.483 47 G HA2 0.347 4.307 3.960 0.001 0.000 0.248 47 G HA3 0.347 4.307 3.960 0.001 0.000 0.248 47 G C 0.213 175.050 174.900 -0.104 0.000 1.248 47 G CA -0.411 44.609 45.100 -0.134 0.000 0.838 47 G HN 0.341 nan 8.290 nan 0.000 0.566 48 V N 1.372 121.175 119.914 -0.185 0.000 2.948 48 V HA 0.594 4.714 4.120 0.001 0.000 0.234 48 V C 1.126 177.266 176.094 0.078 0.000 1.205 48 V CA 1.389 63.729 62.300 0.066 0.000 1.234 48 V CB -0.098 31.875 31.823 0.250 0.000 1.020 48 V HN 1.092 nan 8.190 nan 0.000 0.491 49 A N -0.692 122.109 122.820 -0.031 0.000 2.604 49 A HA 0.934 5.254 4.320 0.001 0.000 0.295 49 A C -1.116 176.391 177.584 -0.129 0.000 1.067 49 A CA 0.156 52.124 52.037 -0.115 0.000 0.683 49 A CB 1.664 20.643 19.000 -0.035 0.000 1.281 49 A HN 0.888 nan 8.150 nan 0.000 0.407 50 A N 0.440 123.190 122.820 -0.118 0.000 2.594 50 A HA 0.897 5.217 4.320 0.001 0.000 0.291 50 A C -1.362 176.295 177.584 0.122 0.000 1.105 50 A CA -0.291 51.757 52.037 0.019 0.000 0.694 50 A CB 1.188 20.214 19.000 0.044 0.000 1.291 50 A HN 1.959 nan 8.150 nan 0.000 0.410 51 I N 0.594 121.255 120.570 0.150 0.000 2.644 51 I HA 0.332 4.502 4.170 0.001 0.000 0.291 51 I C -1.442 174.750 176.117 0.126 0.000 1.180 51 I CA -0.705 60.671 61.300 0.127 0.000 1.040 51 I CB 2.026 40.056 38.000 0.051 0.000 1.255 51 I HN 0.705 nan 8.210 nan 0.000 0.422 52 N N 7.868 126.646 118.700 0.129 0.000 2.399 52 N HA 0.168 4.909 4.740 0.001 0.000 0.259 52 N C 1.005 176.475 175.510 -0.066 0.000 1.160 52 N CA -0.294 52.767 53.050 0.019 0.000 0.946 52 N CB 0.688 39.191 38.487 0.028 0.000 1.156 52 N HN 0.544 nan 8.380 nan 0.000 0.489 53 M N 0.411 119.946 119.600 -0.108 0.000 2.195 53 M HA -0.058 4.422 4.480 0.001 0.000 0.260 53 M C 0.968 177.194 176.300 -0.123 0.000 1.066 53 M CA 0.846 56.082 55.300 -0.107 0.000 1.089 53 M CB -1.023 31.504 32.600 -0.122 0.000 1.377 53 M HN 0.448 nan 8.290 nan 0.000 0.411 54 G N -1.088 107.589 108.800 -0.205 0.000 2.428 54 G HA2 0.471 4.432 3.960 0.001 0.000 0.320 54 G HA3 0.471 4.432 3.960 0.001 0.000 0.320 54 G C 0.792 175.643 174.900 -0.081 0.000 1.098 54 G CA 0.173 45.184 45.100 -0.148 0.000 0.984 54 G HN 0.584 nan 8.290 nan 0.000 0.444 55 G N 1.282 110.060 108.800 -0.036 0.000 2.391 55 G HA2 0.182 4.142 3.960 0.001 0.000 0.204 55 G HA3 0.182 4.142 3.960 0.001 0.000 0.204 55 G C 1.345 176.240 174.900 -0.009 0.000 1.012 55 G CA 0.945 46.040 45.100 -0.008 0.000 0.651 55 G HN 2.374 nan 8.290 nan 0.000 0.494 56 G N 0.055 108.846 108.800 -0.014 0.000 2.179 56 G HA2 -0.190 3.770 3.960 0.001 0.000 0.260 56 G HA3 -0.190 3.770 3.960 0.001 0.000 0.260 56 G C 0.543 175.423 174.900 -0.034 0.000 0.977 56 G CA 0.481 45.574 45.100 -0.012 0.000 0.641 56 G HN 1.389 nan 8.290 nan 0.000 0.533 57 I N 2.219 122.761 120.570 -0.046 0.000 2.932 57 I HA 0.244 4.414 4.170 0.001 0.000 0.295 57 I C 1.299 177.239 176.117 -0.295 0.000 1.227 57 I CA 1.316 62.519 61.300 -0.162 0.000 1.429 57 I CB -0.359 37.555 38.000 -0.144 0.000 1.339 57 I HN 0.461 nan 8.210 nan 0.000 0.589 58 T N 3.577 117.866 114.554 -0.443 0.000 2.908 58 T HA 0.738 5.089 4.350 0.001 0.000 0.290 58 T C -0.967 173.299 174.700 -0.723 0.000 1.034 58 T CA -0.778 61.066 62.100 -0.427 0.000 1.010 58 T CB 1.828 70.624 68.868 -0.120 0.000 1.068 58 T HN 0.307 nan 8.240 nan 0.000 0.481 59 Y N -0.369 119.750 120.300 -0.302 0.000 2.492 59 Y HA 0.651 5.201 4.550 0.001 0.000 0.346 59 Y C -1.183 174.431 175.900 -0.476 0.000 0.997 59 Y CA -1.289 56.687 58.100 -0.206 0.000 1.025 59 Y CB 1.912 40.315 38.460 -0.096 0.000 1.263 59 Y HN 0.699 nan 8.280 nan 0.000 0.454 60 Y N 0.524 120.921 120.300 0.162 0.000 2.477 60 Y HA 0.714 5.264 4.550 0.001 0.000 0.347 60 Y C 0.133 176.071 175.900 0.064 0.000 0.981 60 Y CA -1.569 56.588 58.100 0.095 0.000 1.033 60 Y CB 1.806 40.297 38.460 0.051 0.000 1.245 60 Y HN 0.774 nan 8.280 nan 0.000 0.455 61 A N 1.762 124.687 122.820 0.174 0.000 2.445 61 A HA 0.091 4.412 4.320 0.001 0.000 0.242 61 A C 1.000 178.633 177.584 0.082 0.000 1.075 61 A CA -0.094 52.003 52.037 0.100 0.000 0.777 61 A CB 0.173 19.214 19.000 0.068 0.000 1.013 61 A HN 0.930 nan 8.150 nan 0.000 0.493 62 D N 1.245 121.676 120.400 0.051 0.000 2.116 62 D HA -0.164 4.477 4.640 0.001 0.000 0.193 62 D C 2.072 178.358 176.300 -0.022 0.000 0.998 62 D CA 2.187 56.199 54.000 0.021 0.000 0.836 62 D CB -0.279 40.531 40.800 0.016 0.000 0.951 62 D HN 0.718 nan 8.370 nan 0.000 0.449 63 S N -0.371 115.313 115.700 -0.028 0.000 2.711 63 S HA 0.003 4.474 4.470 0.001 0.000 0.237 63 S C 1.377 175.876 174.600 -0.168 0.000 0.971 63 S CA 0.132 58.290 58.200 -0.068 0.000 0.964 63 S CB 0.296 63.475 63.200 -0.036 0.000 0.775 63 S HN 0.077 nan 8.310 nan 0.000 0.540 64 V N -0.693 119.110 119.914 -0.186 0.000 3.363 64 V HA 0.275 4.396 4.120 0.001 0.000 0.270 64 V C 0.553 176.465 176.094 -0.303 0.000 1.667 64 V CA -0.400 61.658 62.300 -0.403 0.000 1.034 64 V CB 0.305 31.890 31.823 -0.397 0.000 0.857 64 V HN 0.409 nan 8.190 nan 0.000 0.410 65 K N 0.933 121.238 120.400 -0.159 0.000 2.561 65 K HA 0.215 4.535 4.320 0.001 0.000 0.280 65 K C 1.425 177.875 176.600 -0.250 0.000 0.975 65 K CA 1.374 57.535 56.287 -0.210 0.000 1.024 65 K CB 0.319 32.761 32.500 -0.098 0.000 0.883 65 K HN 0.455 nan 8.250 nan 0.000 0.496 66 G N 3.194 111.803 108.800 -0.318 0.000 2.412 66 G HA2 -0.379 3.582 3.960 0.001 0.000 0.252 66 G HA3 -0.379 3.582 3.960 0.001 0.000 0.252 66 G C 1.144 175.944 174.900 -0.166 0.000 1.038 66 G CA 0.803 45.773 45.100 -0.217 0.000 0.628 66 G HN 0.730 nan 8.290 nan 0.000 0.531 67 R N -0.931 119.458 120.500 -0.185 0.000 2.064 67 R HA 0.380 4.720 4.340 0.001 0.000 0.221 67 R C 0.654 177.042 176.300 0.146 0.000 1.136 67 R CA 0.705 56.752 56.100 -0.088 0.000 0.980 67 R CB -0.050 30.103 30.300 -0.245 0.000 0.876 67 R HN 0.260 nan 8.270 nan 0.000 0.437 68 F N -0.205 119.690 119.950 -0.092 0.000 2.399 68 F HA 0.411 4.939 4.527 0.001 0.000 0.328 68 F C 0.112 175.885 175.800 -0.045 0.000 1.084 68 F CA -0.995 56.983 58.000 -0.037 0.000 1.053 68 F CB 1.733 40.770 39.000 0.061 0.000 1.209 68 F HN -0.225 nan 8.300 nan 0.000 0.502 69 T N 3.385 118.085 114.554 0.245 0.000 2.921 69 T HA 0.522 4.872 4.350 0.001 0.000 0.297 69 T C -0.776 174.089 174.700 0.275 0.000 1.013 69 T CA -0.422 61.828 62.100 0.251 0.000 0.990 69 T CB 1.855 70.783 68.868 0.099 0.000 1.023 69 T HN 0.494 nan 8.240 nan 0.000 0.447 70 I N 3.074 123.868 120.570 0.373 0.000 2.525 70 I HA 0.768 4.938 4.170 0.001 0.000 0.301 70 I C -0.461 175.765 176.117 0.181 0.000 0.992 70 I CA -0.097 61.325 61.300 0.203 0.000 1.162 70 I CB 1.175 39.240 38.000 0.108 0.000 1.332 70 I HN 0.813 nan 8.210 nan 0.000 0.458 71 S N 5.366 121.173 115.700 0.179 0.000 2.552 71 S HA 0.439 4.910 4.470 0.001 0.000 0.272 71 S C -1.406 173.305 174.600 0.186 0.000 1.150 71 S CA -1.010 57.291 58.200 0.168 0.000 0.849 71 S CB 1.651 64.951 63.200 0.167 0.000 1.113 71 S HN 0.710 nan 8.310 nan 0.000 0.458 72 Q N 0.770 120.653 119.800 0.137 0.000 2.306 72 Q HA 0.659 4.999 4.340 0.001 0.000 0.265 72 Q C -1.098 174.995 176.000 0.155 0.000 1.022 72 Q CA -0.754 55.111 55.803 0.103 0.000 0.853 72 Q CB 1.235 29.997 28.738 0.040 0.000 1.327 72 Q HN 0.648 nan 8.270 nan 0.000 0.449 73 D N 0.657 121.154 120.400 0.162 0.000 2.362 73 D HA 0.013 4.653 4.640 0.001 0.000 0.242 73 D C 0.652 177.013 176.300 0.102 0.000 1.132 73 D CA -0.205 53.919 54.000 0.207 0.000 0.907 73 D CB 0.734 41.681 40.800 0.246 0.000 1.195 73 D HN 0.564 nan 8.370 nan 0.000 0.429 74 N N 2.400 121.153 118.700 0.088 0.000 2.396 74 N HA -0.210 4.530 4.740 0.001 0.000 0.191 74 N C 0.336 175.869 175.510 0.038 0.000 1.015 74 N CA 1.399 54.481 53.050 0.052 0.000 0.893 74 N CB -0.005 38.507 38.487 0.042 0.000 0.956 74 N HN 0.500 nan 8.380 nan 0.000 0.445 75 A N -1.105 121.740 122.820 0.042 0.000 2.389 75 A HA 0.088 4.408 4.320 0.001 0.000 0.220 75 A C 0.754 178.354 177.584 0.027 0.000 2.863 75 A CA -0.410 51.643 52.037 0.027 0.000 1.586 75 A CB -0.296 18.719 19.000 0.024 0.000 0.250 75 A HN 0.073 nan 8.150 nan 0.000 0.567 76 K N 0.652 121.073 120.400 0.036 0.000 2.387 76 K HA 0.159 4.480 4.320 0.001 0.000 0.198 76 K C 0.471 177.075 176.600 0.007 0.000 1.022 76 K CA 0.017 56.323 56.287 0.032 0.000 1.128 76 K CB 0.056 32.588 32.500 0.053 0.000 0.853 76 K HN 0.327 nan 8.250 nan 0.000 0.523 77 N N 1.534 120.226 118.700 -0.014 0.000 2.754 77 N HA -0.131 4.609 4.740 0.001 0.000 0.248 77 N C -1.444 174.020 175.510 -0.077 0.000 1.093 77 N CA 1.032 54.051 53.050 -0.053 0.000 0.699 77 N CB -1.135 37.328 38.487 -0.039 0.000 1.016 77 N HN 0.113 nan 8.380 nan 0.000 0.552 78 T N -0.622 113.879 114.554 -0.088 0.000 2.863 78 T HA 0.680 5.030 4.350 0.001 0.000 0.285 78 T C 0.094 174.629 174.700 -0.274 0.000 1.009 78 T CA -0.494 61.493 62.100 -0.188 0.000 0.989 78 T CB 2.381 71.123 68.868 -0.210 0.000 1.004 78 T HN 0.156 nan 8.240 nan 0.000 0.455 79 V N 0.728 120.456 119.914 -0.311 0.000 2.715 79 V HA 0.788 4.908 4.120 0.001 0.000 0.310 79 V C -1.736 174.173 176.094 -0.309 0.000 1.054 79 V CA -1.058 61.130 62.300 -0.186 0.000 0.928 79 V CB 1.231 33.075 31.823 0.035 0.000 1.007 79 V HN 0.796 nan 8.190 nan 0.000 0.437 80 Y N 3.196 123.600 120.300 0.173 0.000 2.376 80 Y HA 0.748 5.299 4.550 0.001 0.000 0.340 80 Y C -0.371 175.528 175.900 -0.002 0.000 0.965 80 Y CA -0.949 57.206 58.100 0.091 0.000 1.078 80 Y CB 2.114 40.591 38.460 0.028 0.000 1.193 80 Y HN 0.714 nan 8.280 nan 0.000 0.452 81 L N 5.326 126.485 121.223 -0.107 0.000 2.301 81 L HA 0.516 4.856 4.340 0.001 0.000 0.278 81 L C -1.452 175.207 176.870 -0.351 0.000 1.022 81 L CA -0.725 53.878 54.840 -0.396 0.000 0.854 81 L CB 0.603 41.950 42.059 -1.186 0.000 1.226 81 L HN 0.614 nan 8.230 nan 0.000 0.429 82 L N 5.863 126.980 121.223 -0.176 0.000 2.281 82 L HA 0.510 4.850 4.340 0.001 0.000 0.285 82 L C -0.642 176.084 176.870 -0.240 0.000 1.074 82 L CA 0.373 55.111 54.840 -0.170 0.000 0.817 82 L CB 0.801 42.821 42.059 -0.065 0.000 1.168 82 L HN 0.648 nan 8.230 nan 0.000 0.434 83 M N 5.764 125.158 119.600 -0.342 0.000 2.044 83 M HA 0.415 4.895 4.480 0.001 0.000 0.333 83 M C -0.698 175.548 176.300 -0.090 0.000 1.004 83 M CA -0.280 54.776 55.300 -0.406 0.000 0.954 83 M CB 0.824 32.925 32.600 -0.832 0.000 1.468 83 M HN 0.541 nan 8.290 nan 0.000 0.414 84 N N 0.910 119.667 118.700 0.094 0.000 2.430 84 N HA 0.380 5.120 4.740 0.001 0.000 0.298 84 N C -0.350 175.228 175.510 0.113 0.000 1.130 84 N CA -0.211 52.878 53.050 0.066 0.000 0.894 84 N CB 1.846 40.355 38.487 0.037 0.000 1.209 84 N HN 0.637 nan 8.380 nan 0.000 0.503 85 S N 0.379 116.113 115.700 0.057 0.000 3.572 85 S HA -0.176 4.295 4.470 0.001 0.000 0.394 85 S C -0.216 174.437 174.600 0.088 0.000 0.923 85 S CA -0.109 58.121 58.200 0.050 0.000 1.291 85 S CB -1.094 62.121 63.200 0.025 0.000 0.914 85 S HN 0.381 nan 8.310 nan 0.000 0.545 86 L N 2.426 123.702 121.223 0.090 0.000 2.433 86 L HA 0.277 4.618 4.340 0.001 0.000 0.284 86 L C 0.832 177.750 176.870 0.079 0.000 1.120 86 L CA 0.750 55.660 54.840 0.116 0.000 0.879 86 L CB -0.187 41.908 42.059 0.060 0.000 1.232 86 L HN 0.381 nan 8.230 nan 0.000 0.454 87 E N 6.339 126.589 120.200 0.083 0.000 2.313 87 E HA 0.193 4.544 4.350 0.001 0.000 0.272 87 E C -1.386 175.255 176.600 0.068 0.000 1.038 87 E CA -1.530 54.904 56.400 0.055 0.000 0.863 87 E CB 0.600 30.321 29.700 0.036 0.000 1.060 87 E HN 0.375 nan 8.360 nan 0.000 0.402 88 P HA -0.304 nan 4.420 nan 0.000 0.219 88 P C 0.745 178.086 177.300 0.069 0.000 1.153 88 P CA 1.593 64.726 63.100 0.054 0.000 0.865 88 P CB 0.132 31.855 31.700 0.038 0.000 0.788 89 E N -0.695 119.544 120.200 0.065 0.000 2.526 89 E HA -0.109 4.242 4.350 0.001 0.000 0.198 89 E C 0.600 177.264 176.600 0.108 0.000 1.091 89 E CA 0.566 57.008 56.400 0.070 0.000 0.880 89 E CB -0.819 28.911 29.700 0.049 0.000 0.873 89 E HN 0.241 nan 8.360 nan 0.000 0.527 90 D N 1.203 121.693 120.400 0.149 0.000 2.339 90 D HA 0.023 4.664 4.640 0.001 0.000 0.217 90 D C -0.207 176.265 176.300 0.287 0.000 1.050 90 D CA 0.288 54.444 54.000 0.260 0.000 0.856 90 D CB 0.245 41.233 40.800 0.312 0.000 0.922 90 D HN 0.030 nan 8.370 nan 0.000 0.518 91 T N 1.311 115.974 114.554 0.182 0.000 2.853 91 T HA 0.498 4.848 4.350 0.001 0.000 0.298 91 T C 0.190 174.985 174.700 0.159 0.000 0.978 91 T CA 0.064 62.263 62.100 0.165 0.000 1.152 91 T CB 0.927 69.854 68.868 0.099 0.000 0.914 91 T HN 0.161 nan 8.240 nan 0.000 0.539 92 A N 3.618 126.558 122.820 0.200 0.000 2.441 92 A HA 0.506 4.827 4.320 0.001 0.000 0.295 92 A C -1.395 176.249 177.584 0.100 0.000 0.992 92 A CA -0.965 51.122 52.037 0.084 0.000 0.603 92 A CB 0.438 19.409 19.000 -0.049 0.000 1.385 92 A HN 0.701 nan 8.150 nan 0.000 0.470 93 I N 1.306 121.858 120.570 -0.030 0.000 2.352 93 I HA 0.310 4.481 4.170 0.001 0.000 0.290 93 I C -1.027 174.923 176.117 -0.278 0.000 1.036 93 I CA -0.093 61.133 61.300 -0.122 0.000 1.336 93 I CB 0.507 38.358 38.000 -0.250 0.000 1.407 93 I HN 0.524 nan 8.210 nan 0.000 0.497 94 Y N 6.218 126.419 120.300 -0.165 0.000 2.326 94 Y HA 0.376 4.926 4.550 0.001 0.000 0.337 94 Y C -0.499 175.410 175.900 0.016 0.000 1.023 94 Y CA -0.361 57.766 58.100 0.045 0.000 1.143 94 Y CB 0.695 39.260 38.460 0.175 0.000 1.183 94 Y HN 0.319 nan 8.280 nan 0.000 0.485 95 Y N 1.710 122.273 120.300 0.439 0.000 2.352 95 Y HA 0.417 4.968 4.550 0.001 0.000 0.339 95 Y C 0.052 176.007 175.900 0.091 0.000 0.992 95 Y CA -1.117 57.183 58.100 0.334 0.000 1.100 95 Y CB 1.364 40.112 38.460 0.480 0.000 1.192 95 Y HN 0.627 nan 8.280 nan 0.000 0.458 96 c N 3.607 122.158 118.600 -0.081 0.000 2.369 96 c HA 0.936 5.506 4.570 0.001 0.000 0.358 96 c C 0.004 173.837 174.090 -0.429 0.000 1.274 96 c CA -0.162 55.772 56.329 -0.659 0.000 1.935 96 c CB -1.368 40.641 42.510 -0.836 0.000 2.431 96 c HN 0.912 nan 8.230 nan 0.000 0.545 97 A N 4.129 126.626 122.820 -0.539 0.000 2.556 97 A HA 0.988 5.309 4.320 0.001 0.000 0.294 97 A C -0.847 176.604 177.584 -0.222 0.000 1.091 97 A CA 0.002 51.668 52.037 -0.618 0.000 0.704 97 A CB 1.433 19.593 19.000 -1.401 0.000 1.300 97 A HN 2.052 nan 8.150 nan 0.000 0.406 98 A N 0.312 123.095 122.820 -0.061 0.000 2.556 98 A HA 0.745 5.065 4.320 0.001 0.000 0.294 98 A C -1.803 175.811 177.584 0.049 0.000 1.091 98 A CA -0.377 51.711 52.037 0.085 0.000 0.704 98 A CB 1.623 20.599 19.000 -0.041 0.000 1.300 98 A HN 0.794 nan 8.150 nan 0.000 0.406 99 D N 0.576 120.922 120.400 -0.090 0.000 2.381 99 D HA 0.465 5.105 4.640 0.001 0.000 0.235 99 D C 0.559 176.833 176.300 -0.044 0.000 1.068 99 D CA -0.103 53.777 54.000 -0.201 0.000 0.832 99 D CB 1.546 42.108 40.800 -0.397 0.000 1.101 99 D HN 0.194 nan 8.370 nan 0.000 0.515 100 S N 1.477 117.174 115.700 -0.005 0.000 2.461 100 S HA -0.023 4.447 4.470 0.001 0.000 0.228 100 S C 0.796 175.368 174.600 -0.046 0.000 1.005 100 S CA 0.311 58.565 58.200 0.090 0.000 0.942 100 S CB 0.021 63.296 63.200 0.124 0.000 0.776 100 S HN 0.555 nan 8.310 nan 0.000 0.514 101 T N 4.217 118.624 114.554 -0.246 0.000 2.829 101 T HA 0.113 4.463 4.350 0.001 0.000 0.293 101 T C 0.103 174.456 174.700 -0.577 0.000 0.970 101 T CA 0.210 61.989 62.100 -0.534 0.000 1.168 101 T CB -0.008 68.264 68.868 -0.993 0.000 0.911 101 T HN 0.066 nan 8.240 nan 0.000 0.535 102 I N 5.061 125.424 120.570 -0.344 0.000 2.278 102 I HA 0.170 4.340 4.170 0.001 0.000 0.296 102 I C 0.238 176.188 176.117 -0.277 0.000 1.121 102 I CA -0.825 60.412 61.300 -0.105 0.000 1.267 102 I CB -1.008 37.007 38.000 0.025 0.000 1.447 102 I HN 0.593 nan 8.210 nan 0.000 0.509 103 Y N 3.567 123.610 120.300 -0.427 0.000 2.597 103 Y HA 0.107 4.658 4.550 0.001 0.000 0.336 103 Y C 1.584 177.426 175.900 -0.096 0.000 1.216 103 Y CA 0.282 58.160 58.100 -0.370 0.000 1.463 103 Y CB 0.683 38.755 38.460 -0.646 0.000 1.303 103 Y HN 0.657 nan 8.280 nan 0.000 0.576 104 A N 1.926 124.790 122.820 0.073 0.000 1.874 104 A HA -0.008 4.312 4.320 0.001 0.000 0.214 104 A C 1.159 178.819 177.584 0.128 0.000 1.189 104 A CA 1.049 53.134 52.037 0.080 0.000 0.615 104 A CB -0.492 18.532 19.000 0.040 0.000 0.830 104 A HN 0.604 nan 8.150 nan 0.000 0.443 105 S N -2.230 113.552 115.700 0.136 0.000 2.730 105 S HA 0.480 4.951 4.470 0.001 0.000 0.284 105 S C -0.446 174.284 174.600 0.216 0.000 1.153 105 S CA -0.542 57.752 58.200 0.157 0.000 0.995 105 S CB 0.354 63.627 63.200 0.121 0.000 1.058 105 S HN 0.352 nan 8.310 nan 0.000 0.552 106 Y N 1.621 121.989 120.300 0.114 0.000 2.511 106 Y HA 0.322 4.872 4.550 0.001 0.000 0.332 106 Y C -0.747 175.212 175.900 0.097 0.000 1.177 106 Y CA -0.140 58.042 58.100 0.136 0.000 1.422 106 Y CB 0.115 38.623 38.460 0.081 0.000 1.271 106 Y HN 0.564 nan 8.280 nan 0.000 0.550 107 Y N 4.833 124.667 120.300 -0.777 0.000 2.442 107 Y HA 0.400 4.950 4.550 0.001 0.000 0.344 107 Y C -1.189 174.173 175.900 -0.897 0.000 0.976 107 Y CA -1.366 56.218 58.100 -0.859 0.000 1.040 107 Y CB 1.345 39.074 38.460 -1.218 0.000 1.228 107 Y HN 0.668 nan 8.280 nan 0.000 0.451 108 E N 4.903 124.154 120.200 -1.581 0.000 2.081 108 E HA 0.204 4.554 4.350 0.001 0.000 0.281 108 E C 0.045 175.786 176.600 -1.431 0.000 0.986 108 E CA -0.337 55.356 56.400 -1.179 0.000 0.796 108 E CB 0.784 30.019 29.700 -0.774 0.000 1.085 108 E HN 0.885 nan 8.360 nan 0.000 0.398 109 c N 2.829 120.911 118.600 -0.864 0.000 2.413 109 c HA -0.105 4.466 4.570 0.001 0.000 0.292 109 c C 2.284 176.029 174.090 -0.575 0.000 1.435 109 c CA 1.042 57.078 56.329 -0.488 0.000 1.791 109 c CB -1.112 41.386 42.510 -0.019 0.000 1.784 109 c HN 0.954 nan 8.230 nan 0.000 0.548 110 G N -0.525 107.441 108.800 -1.389 0.000 2.421 110 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 110 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 110 G C 1.133 175.884 174.900 -0.249 0.000 1.143 110 G CA 0.734 45.250 45.100 -0.975 0.000 0.784 110 G HN 0.542 nan 8.290 nan 0.000 0.541 111 H N 0.733 119.550 119.070 -0.421 0.000 2.289 111 H HA -0.091 4.466 4.556 0.001 0.000 0.296 111 H C 2.836 178.218 175.328 0.090 0.000 1.091 111 H CA 1.427 57.390 56.048 -0.141 0.000 1.274 111 H CB -0.778 28.891 29.762 -0.156 0.000 1.364 111 H HN 0.317 nan 8.280 nan 0.000 0.490 112 G N -0.086 108.935 108.800 0.368 0.000 2.448 112 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 112 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 112 G C 1.797 177.039 174.900 0.569 0.000 1.127 112 G CA 0.751 46.190 45.100 0.565 0.000 0.766 112 G HN 0.312 nan 8.290 nan 0.000 0.552 113 L N 1.938 123.399 121.223 0.397 0.000 1.989 113 L HA -0.097 4.244 4.340 0.001 0.000 0.211 113 L C 3.148 180.148 176.870 0.217 0.000 1.071 113 L CA 2.774 57.740 54.840 0.209 0.000 0.749 113 L CB -0.640 41.400 42.059 -0.033 0.000 0.890 113 L HN 0.321 nan 8.230 nan 0.000 0.431 114 S N -2.369 113.414 115.700 0.138 0.000 2.428 114 S HA -0.109 4.361 4.470 0.001 0.000 0.230 114 S C 1.577 176.254 174.600 0.129 0.000 1.014 114 S CA 0.825 59.089 58.200 0.108 0.000 0.957 114 S CB -1.392 61.836 63.200 0.045 0.000 0.784 114 S HN 0.628 nan 8.310 nan 0.000 0.499 115 T N -1.839 112.810 114.554 0.159 0.000 3.473 115 T HA 0.544 4.894 4.350 0.001 0.000 0.247 115 T C 1.447 176.259 174.700 0.187 0.000 1.010 115 T CA 0.327 62.512 62.100 0.143 0.000 0.940 115 T CB -0.572 68.375 68.868 0.133 0.000 1.068 115 T HN 1.011 nan 8.240 nan 0.000 0.604 116 G N 0.441 109.375 108.800 0.223 0.000 2.267 116 G HA2 -0.034 3.926 3.960 0.001 0.000 0.257 116 G HA3 -0.034 3.926 3.960 0.001 0.000 0.257 116 G C 0.901 175.929 174.900 0.213 0.000 0.998 116 G CA 0.097 45.326 45.100 0.215 0.000 0.620 116 G HN 1.902 nan 8.290 nan 0.000 0.529 117 G N -1.875 107.105 108.800 0.300 0.000 2.276 117 G HA2 0.135 4.096 3.960 0.001 0.000 0.177 117 G HA3 0.135 4.096 3.960 0.001 0.000 0.177 117 G C 0.165 175.335 174.900 0.449 0.000 1.017 117 G CA 0.267 45.504 45.100 0.228 0.000 0.750 117 G HN 1.649 nan 8.290 nan 0.000 0.506 118 Y N 1.455 121.922 120.300 0.280 0.000 2.810 118 Y HA 0.319 4.869 4.550 0.001 0.000 0.332 118 Y C 1.648 177.669 175.900 0.202 0.000 1.243 118 Y CA 1.970 60.193 58.100 0.205 0.000 1.537 118 Y CB 0.773 39.319 38.460 0.143 0.000 1.265 118 Y HN 1.263 nan 8.280 nan 0.000 0.572 119 G N 3.655 112.111 108.800 -0.574 0.000 2.317 119 G HA2 -0.337 3.624 3.960 0.001 0.000 0.227 119 G HA3 -0.337 3.624 3.960 0.001 0.000 0.227 119 G C -0.088 174.620 174.900 -0.321 0.000 1.042 119 G CA 0.091 44.879 45.100 -0.520 0.000 0.623 119 G HN 0.649 nan 8.290 nan 0.000 0.509 120 Y N 3.526 123.799 120.300 -0.046 0.000 2.573 120 Y HA 0.268 4.818 4.550 0.001 0.000 0.346 120 Y C 1.822 177.757 175.900 0.059 0.000 1.198 120 Y CA 0.358 58.418 58.100 -0.066 0.000 1.627 120 Y CB 0.210 38.527 38.460 -0.238 0.000 1.457 120 Y HN 0.444 nan 8.280 nan 0.000 0.483 121 D N -0.833 119.617 120.400 0.083 0.000 2.277 121 D HA -0.050 4.590 4.640 0.001 0.000 0.208 121 D C -0.027 176.409 176.300 0.228 0.000 0.962 121 D CA 0.326 54.408 54.000 0.137 0.000 0.865 121 D CB 0.303 41.111 40.800 0.013 0.000 0.939 121 D HN 0.277 nan 8.370 nan 0.000 0.510 122 S N 0.040 115.828 115.700 0.146 0.000 2.454 122 S HA 0.432 4.902 4.470 0.001 0.000 0.306 122 S C -1.289 173.331 174.600 0.033 0.000 1.100 122 S CA -0.807 57.487 58.200 0.157 0.000 1.087 122 S CB 1.022 64.299 63.200 0.128 0.000 1.019 122 S HN 0.201 nan 8.310 nan 0.000 0.480 123 W N 0.945 122.249 121.300 0.007 0.000 2.883 123 W HA 0.636 5.296 4.660 0.001 0.000 0.335 123 W C 0.479 177.011 176.519 0.022 0.000 1.083 123 W CA -0.702 56.640 57.345 -0.004 0.000 1.233 123 W CB 1.195 30.614 29.460 -0.067 0.000 1.412 123 W HN 0.835 nan 8.180 nan 0.000 0.490 124 G N 0.942 109.874 108.800 0.220 0.000 2.543 124 G HA2 0.471 4.431 3.960 0.001 0.000 0.290 124 G HA3 0.471 4.431 3.960 0.001 0.000 0.290 124 G C -0.591 174.472 174.900 0.271 0.000 1.310 124 G CA -0.725 44.480 45.100 0.174 0.000 1.025 124 G HN 0.445 nan 8.290 nan 0.000 0.502 125 Q N -0.770 119.157 119.800 0.210 0.000 2.306 125 Q HA 0.434 4.774 4.340 0.001 0.000 0.241 125 Q C 0.686 176.839 176.000 0.255 0.000 0.948 125 Q CA -0.368 55.577 55.803 0.237 0.000 0.886 125 Q CB 1.190 30.017 28.738 0.149 0.000 1.227 125 Q HN 0.583 nan 8.270 nan 0.000 0.457 126 G N 0.824 109.777 108.800 0.255 0.000 2.544 126 G HA2 0.245 4.205 3.960 0.001 0.000 0.242 126 G HA3 0.245 4.205 3.960 0.001 0.000 0.242 126 G C -0.645 174.246 174.900 -0.015 0.000 1.247 126 G CA -0.161 44.880 45.100 -0.098 0.000 0.840 126 G HN 0.449 nan 8.290 nan 0.000 0.578 127 T N 1.075 115.619 114.554 -0.018 0.000 2.840 127 T HA 0.350 4.701 4.350 0.001 0.000 0.287 127 T C -0.173 174.567 174.700 0.066 0.000 0.991 127 T CA -0.404 61.733 62.100 0.063 0.000 0.964 127 T CB 1.744 70.691 68.868 0.131 0.000 0.954 127 T HN 0.571 nan 8.240 nan 0.000 0.438 128 Q N 2.312 122.140 119.800 0.047 0.000 2.314 128 Q HA 0.483 4.824 4.340 0.001 0.000 0.258 128 Q C -1.201 174.835 176.000 0.061 0.000 0.954 128 Q CA -0.161 55.680 55.803 0.063 0.000 0.890 128 Q CB 0.668 29.430 28.738 0.041 0.000 1.210 128 Q HN 0.501 nan 8.270 nan 0.000 0.410 129 V N 4.259 124.236 119.914 0.106 0.000 2.447 129 V HA 0.402 4.522 4.120 0.001 0.000 0.292 129 V C -0.844 175.294 176.094 0.073 0.000 1.021 129 V CA -0.717 61.606 62.300 0.038 0.000 0.850 129 V CB 1.918 33.699 31.823 -0.071 0.000 1.005 129 V HN 0.893 nan 8.190 nan 0.000 0.426 130 T N 4.496 119.069 114.554 0.032 0.000 2.771 130 T HA 0.656 5.007 4.350 0.001 0.000 0.281 130 T C -0.302 174.414 174.700 0.026 0.000 0.982 130 T CA -0.444 61.679 62.100 0.040 0.000 0.978 130 T CB 1.757 70.643 68.868 0.029 0.000 0.930 130 T HN 0.300 nan 8.240 nan 0.000 0.447 131 V N 2.942 122.881 119.914 0.041 0.000 2.555 131 V HA 0.595 4.715 4.120 0.001 0.000 0.302 131 V C -0.014 176.099 176.094 0.031 0.000 1.038 131 V CA -0.693 61.627 62.300 0.034 0.000 0.887 131 V CB 2.114 33.968 31.823 0.052 0.000 0.991 131 V HN 0.966 nan 8.190 nan 0.000 0.434 132 S N 1.962 117.675 115.700 0.022 0.000 2.621 132 S HA 0.653 5.123 4.470 0.001 0.000 0.302 132 S C 0.133 174.743 174.600 0.017 0.000 1.093 132 S CA -0.612 57.599 58.200 0.019 0.000 1.017 132 S CB 1.929 65.138 63.200 0.014 0.000 1.077 132 S HN 0.982 nan 8.310 nan 0.000 0.517 133 S N 0.000 115.710 115.700 0.016 0.000 2.498 133 S HA 0.000 4.470 4.470 0.001 0.000 0.327 133 S CA 0.000 58.208 58.200 0.014 0.000 1.107 133 S CB 0.000 63.208 63.200 0.014 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517