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 3kir_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 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 L N 2.038 123.244 121.223 -0.028 0.000 3.045 2 L HA 0.299 4.639 4.340 0.000 0.000 0.258 2 L C -1.388 175.348 176.870 -0.225 0.000 1.176 2 L CA 0.281 55.099 54.840 -0.038 0.000 1.043 2 L CB -0.526 41.518 42.059 -0.024 0.000 1.234 2 L HN 0.415 nan 8.230 nan 0.000 0.651 3 M N 0.259 119.720 119.600 -0.233 0.000 2.535 3 M HA 0.873 5.353 4.480 0.000 0.000 0.314 3 M C -2.421 173.718 176.300 -0.268 0.000 1.153 3 M CA -1.654 53.325 55.300 -0.535 0.000 0.924 3 M CB 1.758 33.858 32.600 -0.833 0.000 1.710 3 M HN 0.092 nan 8.290 nan 0.000 0.451 4 P HA 0.028 nan 4.420 nan 0.000 0.260 4 P C -0.368 176.895 177.300 -0.062 0.000 1.172 4 P CA 0.349 63.458 63.100 0.015 0.000 0.760 4 P CB 0.361 32.069 31.700 0.013 0.000 0.773 5 R N 2.245 122.742 120.500 -0.006 0.000 2.241 5 R HA -0.009 4.331 4.340 0.000 0.000 0.224 5 R C 0.874 177.161 176.300 -0.021 0.000 1.101 5 R CA 0.880 56.969 56.100 -0.019 0.000 0.995 5 R CB -0.068 30.225 30.300 -0.012 0.000 0.870 5 R HN 0.526 nan 8.270 nan 0.000 0.463 6 R N -0.683 119.805 120.500 -0.020 0.000 2.664 6 R HA 0.407 4.747 4.340 0.000 0.000 0.266 6 R C -1.359 174.932 176.300 -0.015 0.000 1.046 6 R CA -0.613 55.477 56.100 -0.017 0.000 0.885 6 R CB 1.806 32.092 30.300 -0.022 0.000 1.254 6 R HN -0.077 nan 8.270 nan 0.000 0.465 7 M N 0.982 120.574 119.600 -0.015 0.000 2.470 7 M HA 0.353 4.833 4.480 0.000 0.000 0.285 7 M C 0.402 176.655 176.300 -0.080 0.000 1.213 7 M CA -0.688 54.600 55.300 -0.021 0.000 0.901 7 M CB 2.919 35.542 32.600 0.040 0.000 1.718 7 M HN 0.425 nan 8.290 nan 0.000 0.469 8 K N 0.553 120.843 120.400 -0.183 0.000 2.167 8 K HA 0.088 4.408 4.320 0.000 0.000 0.203 8 K C -0.650 175.616 176.600 -0.558 0.000 1.052 8 K CA 1.145 57.172 56.287 -0.433 0.000 0.956 8 K CB 0.392 32.500 32.500 -0.653 0.000 0.735 8 K HN 0.474 nan 8.250 nan 0.000 0.451 9 Y N -0.557 119.756 120.300 0.022 0.000 2.406 9 Y HA 0.258 4.808 4.550 0.000 0.000 0.340 9 Y C 0.854 176.771 175.900 0.028 0.000 0.975 9 Y CA -1.026 57.086 58.100 0.019 0.000 1.056 9 Y CB 1.817 40.285 38.460 0.013 0.000 1.210 9 Y HN -0.232 nan 8.280 nan 0.000 0.448 10 R N 1.776 122.390 120.500 0.190 0.000 2.090 10 R HA 0.023 4.363 4.340 0.000 0.000 0.228 10 R C -0.481 175.864 176.300 0.077 0.000 1.110 10 R CA 1.197 57.367 56.100 0.115 0.000 0.973 10 R CB 0.321 30.670 30.300 0.081 0.000 0.869 10 R HN 0.588 nan 8.270 nan 0.000 0.440 11 K N 0.042 120.476 120.400 0.057 0.000 2.435 11 K HA 0.243 4.563 4.320 0.000 0.000 0.251 11 K C -1.358 175.243 176.600 0.001 0.000 0.954 11 K CA -0.936 55.349 56.287 -0.003 0.000 0.820 11 K CB 2.252 34.730 32.500 -0.036 0.000 1.292 11 K HN 0.000 nan 8.250 nan 0.000 0.436 12 Q N 0.514 120.298 119.800 -0.026 0.000 2.416 12 Q HA 0.296 4.636 4.340 0.000 0.000 0.281 12 Q C -0.999 174.983 176.000 -0.029 0.000 1.067 12 Q CA -1.167 54.623 55.803 -0.021 0.000 0.809 12 Q CB 1.732 30.473 28.738 0.005 0.000 1.418 12 Q HN 0.451 nan 8.270 nan 0.000 0.411 13 Q N 0.698 120.488 119.800 -0.016 0.000 2.469 13 Q HA -0.008 4.332 4.340 0.000 0.000 0.279 13 Q C 0.610 176.637 176.000 0.046 0.000 1.097 13 Q CA 0.375 56.184 55.803 0.009 0.000 0.951 13 Q CB 0.716 29.459 28.738 0.009 0.000 1.297 13 Q HN 0.559 nan 8.270 nan 0.000 0.465 14 R N 0.507 121.070 120.500 0.105 0.000 2.075 14 R HA 0.001 4.341 4.340 0.000 0.000 0.226 14 R C 0.748 177.201 176.300 0.256 0.000 1.114 14 R CA 0.787 57.032 56.100 0.241 0.000 0.972 14 R CB -0.371 30.111 30.300 0.303 0.000 0.869 14 R HN 0.921 nan 8.270 nan 0.000 0.437 15 G N 0.758 109.650 108.800 0.154 0.000 2.916 15 G HA2 -0.318 3.642 3.960 0.000 0.000 0.533 15 G HA3 -0.318 3.642 3.960 0.000 0.000 0.533 15 G C -0.563 174.430 174.900 0.155 0.000 1.516 15 G CA 0.022 45.200 45.100 0.129 0.000 0.944 15 G HN 0.339 nan 8.290 nan 0.000 0.555 16 R N -1.229 119.333 120.500 0.104 0.000 2.936 16 R HA 0.843 5.183 4.340 0.000 0.000 0.218 16 R C -0.376 175.977 176.300 0.088 0.000 1.528 16 R CA -0.914 55.232 56.100 0.078 0.000 1.005 16 R CB 0.504 30.824 30.300 0.033 0.000 2.099 16 R HN 0.611 nan 8.270 nan 0.000 0.527 17 L N 2.137 123.386 121.223 0.043 0.000 2.504 17 L HA 0.419 4.759 4.340 0.000 0.000 0.265 17 L C -1.383 175.497 176.870 0.017 0.000 0.975 17 L CA -0.894 53.971 54.840 0.042 0.000 0.864 17 L CB 1.828 43.905 42.059 0.031 0.000 1.212 17 L HN 0.364 nan 8.230 nan 0.000 0.416 18 K N 2.104 122.515 120.400 0.019 0.000 2.253 18 K HA 0.498 4.818 4.320 0.000 0.000 0.277 18 K C 0.719 177.323 176.600 0.006 0.000 1.053 18 K CA -0.262 56.031 56.287 0.009 0.000 0.892 18 K CB 1.527 34.033 32.500 0.010 0.000 1.102 18 K HN 0.601 nan 8.250 nan 0.000 0.469 19 G N 2.152 110.953 108.800 0.001 0.000 3.185 19 G HA2 0.211 4.171 3.960 0.000 0.000 0.230 19 G HA3 0.211 4.171 3.960 0.000 0.000 0.230 19 G C -0.308 174.591 174.900 -0.002 0.000 1.240 19 G CA 0.173 45.271 45.100 -0.002 0.000 0.859 19 G HN 1.087 nan 8.290 nan 0.000 0.589 20 A N -0.309 122.507 122.820 -0.006 0.000 2.434 20 A HA 0.059 4.379 4.320 0.000 0.000 0.686 20 A C 1.115 178.691 177.584 -0.014 0.000 0.139 20 A CA 0.639 52.670 52.037 -0.010 0.000 0.030 20 A CB -1.702 17.293 19.000 -0.007 0.000 3.972 20 A HN 1.823 nan 8.150 nan 0.000 0.548 21 T N 2.809 117.347 114.554 -0.025 0.000 3.077 21 T HA -0.073 4.277 4.350 0.000 0.000 0.269 21 T C 1.499 176.175 174.700 -0.039 0.000 1.146 21 T CA 1.816 63.895 62.100 -0.035 0.000 1.091 21 T CB -0.342 68.492 68.868 -0.056 0.000 0.892 21 T HN 1.487 nan 8.240 nan 0.000 0.533 22 K N -0.240 120.141 120.400 -0.032 0.000 11.046 22 K HA -0.214 4.106 4.320 0.000 0.000 0.528 22 K C 0.602 177.170 176.600 -0.053 0.000 0.384 22 K CA 1.732 58.001 56.287 -0.031 0.000 1.939 22 K CB -1.574 30.913 32.500 -0.022 0.000 0.775 22 K HN 0.528 nan 8.250 nan 0.000 1.232 23 G N -1.467 107.289 108.800 -0.073 0.000 2.574 23 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 23 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 23 G C 0.467 175.269 174.900 -0.163 0.000 1.298 23 G CA 0.248 45.278 45.100 -0.118 0.000 0.952 23 G HN 1.241 nan 8.290 nan 0.000 0.477 24 G N 0.557 109.195 108.800 -0.270 0.000 2.132 24 G HA2 -0.238 3.722 3.960 0.000 0.000 0.228 24 G HA3 -0.238 3.722 3.960 0.000 0.000 0.228 24 G C 0.705 175.431 174.900 -0.289 0.000 1.000 24 G CA 0.901 45.820 45.100 -0.302 0.000 0.693 24 G HN 1.028 nan 8.290 nan 0.000 0.515 25 D N -0.471 119.743 120.400 -0.311 0.000 2.289 25 D HA 0.046 4.686 4.640 0.000 0.000 0.207 25 D C 1.011 177.209 176.300 -0.170 0.000 0.966 25 D CA 1.103 54.984 54.000 -0.198 0.000 0.868 25 D CB -0.182 40.543 40.800 -0.125 0.000 0.943 25 D HN 0.688 nan 8.370 nan 0.000 0.514 26 Y N -0.764 119.463 120.300 -0.120 0.000 2.496 26 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 26 Y C 1.365 177.209 175.900 -0.093 0.000 1.140 26 Y CA -1.859 56.129 58.100 -0.188 0.000 1.166 26 Y CB 0.454 38.863 38.460 -0.085 0.000 1.249 26 Y HN -0.332 nan 8.280 nan 0.000 0.479 27 V N 1.833 121.885 119.914 0.231 0.000 2.232 27 V HA -0.223 3.897 4.120 0.000 0.000 0.241 27 V C 1.952 178.303 176.094 0.428 0.000 1.036 27 V CA 3.841 66.334 62.300 0.321 0.000 0.993 27 V CB -1.375 30.726 31.823 0.464 0.000 0.639 27 V HN 1.462 nan 8.190 nan 0.000 0.459 28 A N -3.398 119.653 122.820 0.385 0.000 3.384 28 A HA -0.244 4.076 4.320 0.000 0.000 0.260 28 A C 0.970 178.676 177.584 0.203 0.000 1.168 28 A CA 1.983 54.209 52.037 0.316 0.000 1.253 28 A CB -1.687 17.659 19.000 0.578 0.000 1.122 28 A HN 0.554 nan 8.150 nan 0.000 0.934 29 F N -1.834 118.106 119.950 -0.016 0.000 1.885 29 F HA 0.500 5.027 4.527 0.000 0.000 0.228 29 F C 1.926 177.797 175.800 0.117 0.000 1.217 29 F CA 0.608 58.517 58.000 -0.152 0.000 1.307 29 F CB -0.657 37.938 39.000 -0.674 0.000 1.822 29 F HN 0.378 nan 8.300 nan 0.000 0.336 30 G N -0.108 109.021 108.800 0.550 0.000 2.494 30 G HA2 0.178 4.138 3.960 0.000 0.000 0.270 30 G HA3 0.178 4.138 3.960 0.000 0.000 0.270 30 G C 0.097 175.150 174.900 0.255 0.000 1.423 30 G CA 0.124 45.517 45.100 0.489 0.000 1.055 30 G HN 0.235 nan 8.290 nan 0.000 0.536 31 D N -1.614 118.903 120.400 0.196 0.000 2.323 31 D HA 0.097 4.737 4.640 0.000 0.000 0.218 31 D C -0.215 175.937 176.300 -0.247 0.000 0.973 31 D CA 1.049 55.031 54.000 -0.032 0.000 0.890 31 D CB 0.385 41.182 40.800 -0.005 0.000 1.011 31 D HN 0.267 nan 8.370 nan 0.000 0.499 32 Y N -0.056 120.345 120.300 0.168 0.000 2.485 32 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 32 Y C 0.745 176.765 175.900 0.201 0.000 0.998 32 Y CA -0.936 57.264 58.100 0.167 0.000 1.059 32 Y CB 2.536 41.070 38.460 0.125 0.000 1.234 32 Y HN -0.225 nan 8.280 nan 0.000 0.461 33 G N 1.229 110.229 108.800 0.333 0.000 2.574 33 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 33 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 33 G C -2.436 172.595 174.900 0.219 0.000 1.298 33 G CA -0.777 44.482 45.100 0.265 0.000 0.952 33 G HN 0.429 nan 8.290 nan 0.000 0.477 34 L N 1.726 123.076 121.223 0.213 0.000 2.316 34 L HA 0.710 5.050 4.340 0.000 0.000 0.280 34 L C -0.502 176.450 176.870 0.135 0.000 1.006 34 L CA -0.982 53.970 54.840 0.187 0.000 0.836 34 L CB 1.331 43.550 42.059 0.267 0.000 1.221 34 L HN 0.371 nan 8.230 nan 0.000 0.418 35 V N 5.248 125.211 119.914 0.083 0.000 2.581 35 V HA 0.856 4.976 4.120 0.000 0.000 0.303 35 V C 0.277 176.388 176.094 0.030 0.000 1.041 35 V CA -0.360 61.961 62.300 0.035 0.000 0.907 35 V CB 1.853 33.679 31.823 0.005 0.000 0.994 35 V HN 0.989 nan 8.190 nan 0.000 0.442 36 A N 5.667 128.494 122.820 0.011 0.000 2.425 36 A HA 0.526 4.846 4.320 0.000 0.000 0.249 36 A C 0.508 178.093 177.584 0.002 0.000 1.084 36 A CA -0.105 51.938 52.037 0.010 0.000 0.781 36 A CB 0.431 19.431 19.000 0.000 0.000 1.019 36 A HN 0.975 nan 8.150 nan 0.000 0.490 37 L N 0.326 121.550 121.223 0.002 0.000 2.642 37 L HA 0.207 4.547 4.340 0.000 0.000 0.233 37 L C 0.204 177.070 176.870 -0.006 0.000 1.077 37 L CA 0.520 55.358 54.840 -0.002 0.000 0.879 37 L CB 0.138 42.196 42.059 -0.002 0.000 1.151 37 L HN 0.798 nan 8.230 nan 0.000 0.495 38 E N 1.039 121.235 120.200 -0.006 0.000 2.293 38 E HA 0.334 4.684 4.350 0.000 0.000 0.270 38 E C -2.539 174.055 176.600 -0.010 0.000 0.879 38 E CA -2.192 54.202 56.400 -0.011 0.000 0.756 38 E CB 1.849 31.539 29.700 -0.016 0.000 1.208 38 E HN -0.157 nan 8.360 nan 0.000 0.428 39 P HA 0.262 nan 4.420 nan 0.000 0.271 39 P C -0.944 176.344 177.300 -0.020 0.000 1.218 39 P CA 0.060 63.156 63.100 -0.007 0.000 0.780 39 P CB 1.116 32.809 31.700 -0.012 0.000 0.901 40 A N 1.709 124.536 122.820 0.012 0.000 2.490 40 A HA 0.514 4.834 4.320 0.000 0.000 0.292 40 A C -2.058 175.626 177.584 0.166 0.000 1.047 40 A CA -0.747 51.290 52.037 -0.000 0.000 0.632 40 A CB 0.412 19.410 19.000 -0.002 0.000 1.323 40 A HN 0.363 nan 8.150 nan 0.000 0.448 41 W N 0.357 121.631 121.300 -0.042 0.000 2.429 41 W HA 0.660 5.320 4.660 0.000 0.000 0.314 41 W C -0.895 175.580 176.519 -0.072 0.000 1.062 41 W CA -1.154 56.157 57.345 -0.057 0.000 1.211 41 W CB 1.229 30.643 29.460 -0.077 0.000 1.305 41 W HN 0.387 nan 8.180 nan 0.000 0.476 42 I N 2.899 123.551 120.570 0.137 0.000 2.336 42 I HA 0.184 4.354 4.170 0.000 0.000 0.292 42 I C 0.929 177.053 176.117 0.011 0.000 0.991 42 I CA -0.653 60.684 61.300 0.062 0.000 1.227 42 I CB 1.137 39.165 38.000 0.047 0.000 1.366 42 I HN 0.279 nan 8.210 nan 0.000 0.466 43 T N 2.741 117.292 114.554 -0.005 0.000 2.897 43 T HA 0.479 4.829 4.350 0.000 0.000 0.294 43 T C 1.321 176.010 174.700 -0.018 0.000 1.004 43 T CA -0.235 61.840 62.100 -0.041 0.000 1.106 43 T CB 1.374 70.203 68.868 -0.065 0.000 0.949 43 T HN 0.645 nan 8.240 nan 0.000 0.520 44 A N 2.663 125.467 122.820 -0.028 0.000 1.948 44 A HA -0.187 4.133 4.320 0.000 0.000 0.220 44 A C 2.463 180.052 177.584 0.008 0.000 1.177 44 A CA 1.693 53.715 52.037 -0.024 0.000 0.636 44 A CB -0.788 18.191 19.000 -0.035 0.000 0.815 44 A HN 0.939 nan 8.150 nan 0.000 0.449 45 Q N -0.158 119.647 119.800 0.009 0.000 2.226 45 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 45 Q C 1.813 177.825 176.000 0.019 0.000 0.975 45 Q CA 1.707 57.519 55.803 0.014 0.000 0.866 45 Q CB -0.549 28.195 28.738 0.010 0.000 0.915 45 Q HN 0.869 nan 8.270 nan 0.000 0.440 46 Q N 0.544 120.358 119.800 0.024 0.000 2.033 46 Q HA 0.039 4.379 4.340 0.000 0.000 0.196 46 Q C 2.395 178.438 176.000 0.072 0.000 0.970 46 Q CA 0.648 56.474 55.803 0.039 0.000 0.828 46 Q CB -0.030 28.734 28.738 0.043 0.000 0.895 46 Q HN 0.274 nan 8.270 nan 0.000 0.440 47 I N 1.271 121.905 120.570 0.107 0.000 2.065 47 I HA -0.371 3.799 4.170 0.000 0.000 0.236 47 I C 2.504 178.707 176.117 0.143 0.000 1.028 47 I CA 1.814 63.233 61.300 0.199 0.000 1.299 47 I CB -0.321 37.762 38.000 0.138 0.000 1.015 47 I HN 0.276 nan 8.210 nan 0.000 0.396 48 E N 1.092 121.343 120.200 0.085 0.000 2.273 48 E HA -0.228 4.122 4.350 0.000 0.000 0.198 48 E C 1.776 178.388 176.600 0.021 0.000 1.002 48 E CA 1.575 58.008 56.400 0.055 0.000 0.828 48 E CB -0.077 29.647 29.700 0.039 0.000 0.747 48 E HN 0.503 nan 8.360 nan 0.000 0.491 49 A N 0.366 123.194 122.820 0.014 0.000 1.903 49 A HA 0.235 4.555 4.320 0.000 0.000 0.213 49 A C 2.401 179.955 177.584 -0.051 0.000 1.185 49 A CA 1.302 53.331 52.037 -0.012 0.000 0.628 49 A CB -0.748 18.250 19.000 -0.004 0.000 0.830 49 A HN 0.389 nan 8.150 nan 0.000 0.446 50 A N -0.227 122.550 122.820 -0.072 0.000 1.897 50 A HA -0.095 4.225 4.320 0.000 0.000 0.215 50 A C 2.257 179.684 177.584 -0.262 0.000 1.181 50 A CA 1.480 53.398 52.037 -0.198 0.000 0.620 50 A CB -0.528 18.289 19.000 -0.306 0.000 0.821 50 A HN 0.482 nan 8.150 nan 0.000 0.443 51 R N -0.108 120.288 120.500 -0.173 0.000 2.103 51 R HA -0.143 4.197 4.340 0.000 0.000 0.234 51 R C 2.056 178.291 176.300 -0.108 0.000 1.132 51 R CA 2.218 58.250 56.100 -0.112 0.000 0.925 51 R CB -0.765 29.560 30.300 0.042 0.000 0.842 51 R HN 0.288 nan 8.270 nan 0.000 0.430 52 V N 1.300 121.175 119.914 -0.065 0.000 2.220 52 V HA -0.330 3.790 4.120 0.000 0.000 0.250 52 V C 2.505 178.537 176.094 -0.104 0.000 1.056 52 V CA 2.266 64.529 62.300 -0.062 0.000 1.016 52 V CB -1.033 30.768 31.823 -0.037 0.000 0.639 52 V HN 0.645 nan 8.190 nan 0.000 0.446 53 A N -1.410 121.345 122.820 -0.109 0.000 2.148 53 A HA -0.332 3.988 4.320 0.000 0.000 0.222 53 A C 2.088 179.561 177.584 -0.185 0.000 1.161 53 A CA 2.677 54.643 52.037 -0.119 0.000 0.662 53 A CB -0.578 18.362 19.000 -0.100 0.000 0.799 53 A HN 0.585 nan 8.150 nan 0.000 0.466 54 M N -0.630 118.813 119.600 -0.262 0.000 2.115 54 M HA -0.054 4.426 4.480 0.000 0.000 0.261 54 M C 2.151 178.060 176.300 -0.651 0.000 1.079 54 M CA 1.894 56.926 55.300 -0.446 0.000 1.143 54 M CB -0.205 32.163 32.600 -0.387 0.000 1.332 54 M HN 0.426 nan 8.290 nan 0.000 0.421 55 V N -0.337 119.353 119.914 -0.373 0.000 2.594 55 V HA -0.201 3.919 4.120 0.000 0.000 0.253 55 V C 2.190 178.192 176.094 -0.154 0.000 1.069 55 V CA 1.532 63.704 62.300 -0.214 0.000 1.082 55 V CB -0.897 30.914 31.823 -0.019 0.000 0.680 55 V HN 0.437 nan 8.190 nan 0.000 0.469 56 R N -0.413 119.998 120.500 -0.149 0.000 2.075 56 R HA -0.102 4.238 4.340 0.000 0.000 0.232 56 R C 2.352 178.597 176.300 -0.092 0.000 1.126 56 R CA 1.803 57.850 56.100 -0.088 0.000 0.963 56 R CB -1.383 28.870 30.300 -0.077 0.000 0.858 56 R HN 0.817 nan 8.270 nan 0.000 0.435 57 H N 1.199 120.112 119.070 -0.262 0.000 2.253 57 H HA -0.155 4.401 4.556 0.000 0.000 0.296 57 H C 0.095 175.372 175.328 -0.084 0.000 1.074 57 H CA 1.603 57.523 56.048 -0.214 0.000 1.263 57 H CB -0.178 29.394 29.762 -0.317 0.000 1.363 57 H HN 0.071 nan 8.280 nan 0.000 0.489 58 F N 2.532 122.630 119.950 0.247 0.000 2.441 58 F HA 0.346 4.873 4.527 0.000 0.000 0.337 58 F C 0.336 176.164 175.800 0.047 0.000 1.182 58 F CA -1.349 56.738 58.000 0.146 0.000 1.279 58 F CB -0.863 38.242 39.000 0.176 0.000 1.614 58 F HN -0.011 nan 8.300 nan 0.000 0.574 59 R N 0.956 121.580 120.500 0.207 0.000 2.619 59 R HA 0.138 4.478 4.340 0.000 0.000 0.268 59 R C 0.169 176.554 176.300 0.140 0.000 0.990 59 R CA -0.350 55.832 56.100 0.136 0.000 1.092 59 R CB 0.013 30.345 30.300 0.053 0.000 0.935 59 R HN 0.684 nan 8.270 nan 0.000 0.415 60 R N 0.658 121.226 120.500 0.112 0.000 3.205 60 R HA -0.204 4.136 4.340 0.000 0.000 0.249 60 R C 0.098 176.430 176.300 0.052 0.000 0.937 60 R CA 0.649 56.790 56.100 0.069 0.000 0.641 60 R CB -1.759 28.565 30.300 0.040 0.000 1.114 60 R HN 0.990 nan 8.270 nan 0.000 0.451 61 G N -0.676 108.162 108.800 0.063 0.000 3.252 61 G HA2 0.681 4.641 3.960 0.000 0.000 0.181 61 G HA3 0.681 4.641 3.960 0.000 0.000 0.181 61 G C 0.631 175.411 174.900 -0.200 0.000 1.187 61 G CA -0.212 44.815 45.100 -0.122 0.000 0.886 61 G HN 0.309 nan 8.290 nan 0.000 0.615 62 G N -0.828 107.703 108.800 -0.449 0.000 2.311 62 G HA2 0.364 4.324 3.960 0.000 0.000 0.274 62 G HA3 0.364 4.324 3.960 0.000 0.000 0.274 62 G C -0.026 174.778 174.900 -0.160 0.000 1.511 62 G CA 0.238 45.157 45.100 -0.301 0.000 1.041 62 G HN 0.601 nan 8.290 nan 0.000 0.527 63 K N -0.863 119.433 120.400 -0.172 0.000 2.427 63 K HA 0.536 4.856 4.320 0.000 0.000 0.252 63 K C -1.021 175.409 176.600 -0.284 0.000 0.931 63 K CA -0.639 55.527 56.287 -0.202 0.000 0.793 63 K CB 1.563 33.896 32.500 -0.279 0.000 1.211 63 K HN 0.334 nan 8.250 nan 0.000 0.426 64 I N 3.482 123.938 120.570 -0.191 0.000 2.460 64 I HA 0.353 4.523 4.170 0.000 0.000 0.298 64 I C -0.854 175.165 176.117 -0.164 0.000 0.989 64 I CA -0.930 60.309 61.300 -0.102 0.000 1.173 64 I CB 0.995 39.048 38.000 0.088 0.000 1.338 64 I HN 0.426 nan 8.210 nan 0.000 0.456 65 F N 5.885 125.930 119.950 0.158 0.000 2.402 65 F HA 0.432 4.959 4.527 0.000 0.000 0.355 65 F C 0.341 176.174 175.800 0.055 0.000 1.123 65 F CA -1.056 56.975 58.000 0.052 0.000 1.021 65 F CB 1.167 40.145 39.000 -0.037 0.000 1.160 65 F HN 0.213 nan 8.300 nan 0.000 0.451 66 I N 1.292 121.986 120.570 0.206 0.000 2.313 66 I HA 0.494 4.664 4.170 0.000 0.000 0.286 66 I C 1.043 177.106 176.117 -0.091 0.000 1.091 66 I CA -0.727 60.612 61.300 0.066 0.000 1.216 66 I CB 1.070 39.162 38.000 0.154 0.000 1.434 66 I HN 0.467 nan 8.210 nan 0.000 0.487 67 R N 4.841 125.212 120.500 -0.216 0.000 2.148 67 R HA 0.151 4.491 4.340 0.000 0.000 0.227 67 R C 0.809 177.000 176.300 -0.181 0.000 1.103 67 R CA 1.027 56.983 56.100 -0.239 0.000 0.983 67 R CB -0.161 29.987 30.300 -0.254 0.000 0.874 67 R HN 0.884 nan 8.270 nan 0.000 0.451 68 I N -2.787 117.658 120.570 -0.209 0.000 2.488 68 I HA 0.406 4.576 4.170 0.000 0.000 0.299 68 I C -0.937 175.197 176.117 0.029 0.000 0.984 68 I CA -0.894 60.338 61.300 -0.114 0.000 1.250 68 I CB 1.399 39.291 38.000 -0.180 0.000 1.389 68 I HN -0.193 nan 8.210 nan 0.000 0.488 69 F N 6.853 126.741 119.950 -0.104 0.000 2.562 69 F HA 0.568 5.095 4.527 0.000 0.000 0.319 69 F C -2.540 173.224 175.800 -0.059 0.000 1.154 69 F CA -2.508 55.447 58.000 -0.076 0.000 0.931 69 F CB 2.227 41.183 39.000 -0.073 0.000 1.198 69 F HN 0.340 nan 8.300 nan 0.000 0.444 70 P HA 0.145 nan 4.420 nan 0.000 0.271 70 P C -0.676 176.279 177.300 -0.575 0.000 1.380 70 P CA 0.151 62.945 63.100 -0.511 0.000 0.992 70 P CB 0.551 32.015 31.700 -0.392 0.000 1.230 71 D N 1.893 122.156 120.400 -0.228 0.000 2.469 71 D HA 0.040 4.680 4.640 0.000 0.000 0.213 71 D C 0.238 176.576 176.300 0.062 0.000 1.135 71 D CA -0.112 53.857 54.000 -0.052 0.000 0.834 71 D CB 0.461 41.325 40.800 0.106 0.000 1.009 71 D HN 0.266 nan 8.370 nan 0.000 0.507 72 K N 1.708 122.105 120.400 -0.006 0.000 2.248 72 K HA 0.352 4.672 4.320 0.000 0.000 0.281 72 K C -2.787 173.758 176.600 -0.093 0.000 1.054 72 K CA -1.880 54.357 56.287 -0.084 0.000 0.903 72 K CB 1.454 33.775 32.500 -0.299 0.000 1.077 72 K HN -0.217 nan 8.250 nan 0.000 0.474 73 P HA -0.014 nan 4.420 nan 0.000 0.276 73 P C -1.558 175.566 177.300 -0.294 0.000 1.243 73 P CA -0.123 62.750 63.100 -0.379 0.000 0.768 73 P CB 0.233 31.812 31.700 -0.202 0.000 0.856 74 Y N 3.295 123.316 120.300 -0.466 0.000 2.326 74 Y HA 0.397 4.947 4.550 0.000 0.000 0.337 74 Y C 0.070 175.854 175.900 -0.192 0.000 1.023 74 Y CA -0.035 57.892 58.100 -0.288 0.000 1.143 74 Y CB 0.819 39.152 38.460 -0.211 0.000 1.183 74 Y HN 0.217 nan 8.280 nan 0.000 0.485 75 T N 6.295 120.500 114.554 -0.582 0.000 2.895 75 T HA 0.502 4.852 4.350 0.000 0.000 0.283 75 T C -1.325 173.037 174.700 -0.564 0.000 1.014 75 T CA -0.775 61.060 62.100 -0.442 0.000 1.037 75 T CB 0.796 69.512 68.868 -0.253 0.000 1.006 75 T HN 0.538 nan 8.240 nan 0.000 0.468 76 K N 2.497 122.706 120.400 -0.319 0.000 2.619 76 K HA 0.329 4.649 4.320 0.000 0.000 0.251 76 K C -0.808 175.722 176.600 -0.117 0.000 0.987 76 K CA -0.562 55.591 56.287 -0.223 0.000 0.844 76 K CB 0.955 33.355 32.500 -0.167 0.000 1.237 76 K HN 0.349 nan 8.250 nan 0.000 0.447 77 K N 3.808 124.156 120.400 -0.088 0.000 2.276 77 K HA 0.212 4.532 4.320 0.000 0.000 0.259 77 K C -2.061 174.517 176.600 -0.038 0.000 1.001 77 K CA -1.481 54.773 56.287 -0.056 0.000 0.927 77 K CB 0.218 32.692 32.500 -0.044 0.000 0.969 77 K HN 0.483 nan 8.250 nan 0.000 0.490 78 P HA -0.043 nan 4.420 nan 0.000 0.272 78 P C -0.418 176.875 177.300 -0.012 0.000 1.248 78 P CA -0.096 62.994 63.100 -0.017 0.000 0.799 78 P CB 0.429 32.120 31.700 -0.014 0.000 0.997 79 L N 0.729 121.948 121.223 -0.006 0.000 2.395 79 L HA 0.097 4.437 4.340 0.000 0.000 0.269 79 L C 0.713 177.581 176.870 -0.004 0.000 1.133 79 L CA -0.049 54.789 54.840 -0.003 0.000 0.812 79 L CB -0.082 41.978 42.059 0.001 0.000 1.125 79 L HN 0.580 nan 8.230 nan 0.000 0.452 80 E N 0.313 120.511 120.200 -0.003 0.000 2.360 80 E HA -0.216 4.134 4.350 0.000 0.000 0.238 80 E C -0.714 175.882 176.600 -0.005 0.000 1.186 80 E CA 0.349 56.747 56.400 -0.004 0.000 0.719 80 E CB -1.132 28.567 29.700 -0.002 0.000 1.236 80 E HN 0.389 nan 8.360 nan 0.000 0.386 81 V N -3.084 116.826 119.914 -0.008 0.000 3.019 81 V HA 0.643 4.763 4.120 0.000 0.000 0.317 81 V C 0.697 176.785 176.094 -0.010 0.000 1.094 81 V CA -1.048 61.247 62.300 -0.009 0.000 1.000 81 V CB 2.072 33.888 31.823 -0.011 0.000 1.060 81 V HN 0.149 nan 8.190 nan 0.000 0.443 82 R N 1.582 122.077 120.500 -0.009 0.000 2.519 82 R HA 0.565 4.905 4.340 0.000 0.000 0.244 82 R C -0.093 176.199 176.300 -0.012 0.000 1.241 82 R CA -0.951 55.143 56.100 -0.010 0.000 1.120 82 R CB 0.174 30.469 30.300 -0.008 0.000 1.333 82 R HN 0.612 nan 8.270 nan 0.000 0.587 83 M N 0.103 119.696 119.600 -0.012 0.000 2.197 83 M HA 0.246 4.726 4.480 0.000 0.000 0.305 83 M C 0.838 177.129 176.300 -0.013 0.000 1.162 83 M CA 0.214 55.506 55.300 -0.013 0.000 1.099 83 M CB 0.186 32.779 32.600 -0.012 0.000 1.430 83 M HN 0.856 nan 8.290 nan 0.000 0.481 84 G N 1.113 109.904 108.800 -0.015 0.000 2.782 84 G HA2 -0.186 3.774 3.960 0.000 0.000 0.228 84 G HA3 -0.186 3.774 3.960 0.000 0.000 0.228 84 G C -0.419 174.472 174.900 -0.016 0.000 1.372 84 G CA -0.075 45.016 45.100 -0.015 0.000 0.862 84 G HN 0.790 nan 8.290 nan 0.000 0.547 85 K N -1.526 118.865 120.400 -0.015 0.000 3.235 85 K HA 0.277 4.597 4.320 0.000 0.000 0.273 85 K C 1.404 177.993 176.600 -0.017 0.000 1.183 85 K CA 2.346 58.624 56.287 -0.014 0.000 0.807 85 K CB -1.480 31.012 32.500 -0.013 0.000 1.297 85 K HN 2.847 nan 8.250 nan 0.000 0.508 86 G N -0.401 108.387 108.800 -0.019 0.000 2.795 86 G HA2 -0.306 3.654 3.960 0.000 0.000 0.664 86 G HA3 -0.306 3.654 3.960 0.000 0.000 0.664 86 G C -0.519 174.364 174.900 -0.028 0.000 1.381 86 G CA -0.224 44.863 45.100 -0.022 0.000 0.853 86 G HN 0.335 nan 8.290 nan 0.000 0.545 87 K N 0.169 120.549 120.400 -0.033 0.000 2.202 87 K HA 0.543 4.863 4.320 0.000 0.000 0.264 87 K C 1.502 178.073 176.600 -0.049 0.000 1.010 87 K CA 0.303 56.565 56.287 -0.043 0.000 0.940 87 K CB 0.259 32.731 32.500 -0.046 0.000 0.983 87 K HN 1.066 nan 8.250 nan 0.000 0.475 88 G N 2.161 110.923 108.800 -0.065 0.000 2.479 88 G HA2 -0.017 3.943 3.960 0.000 0.000 0.275 88 G HA3 -0.017 3.943 3.960 0.000 0.000 0.275 88 G C -0.421 174.435 174.900 -0.073 0.000 1.421 88 G CA -0.459 44.599 45.100 -0.070 0.000 1.059 88 G HN 0.760 nan 8.290 nan 0.000 0.535 89 N N -2.349 116.306 118.700 -0.076 0.000 2.448 89 N HA 0.460 5.200 4.740 0.000 0.000 0.274 89 N C -0.528 174.917 175.510 -0.108 0.000 1.239 89 N CA -0.559 52.449 53.050 -0.070 0.000 0.982 89 N CB 1.471 39.930 38.487 -0.047 0.000 1.199 89 N HN 0.223 nan 8.380 nan 0.000 0.576 90 V N 0.866 120.718 119.914 -0.102 0.000 2.407 90 V HA 0.203 4.323 4.120 0.000 0.000 0.278 90 V C 0.723 176.746 176.094 -0.118 0.000 1.037 90 V CA -0.230 61.975 62.300 -0.158 0.000 0.900 90 V CB 1.293 33.003 31.823 -0.187 0.000 0.983 90 V HN 0.693 nan 8.190 nan 0.000 0.459 91 E N 2.688 122.829 120.200 -0.098 0.000 2.340 91 E HA 0.309 4.659 4.350 0.000 0.000 0.198 91 E C 0.854 177.462 176.600 0.014 0.000 0.961 91 E CA 0.796 57.198 56.400 0.004 0.000 0.905 91 E CB 1.341 31.099 29.700 0.096 0.000 0.884 91 E HN 0.906 nan 8.360 nan 0.000 0.491 92 G N -0.428 108.333 108.800 -0.065 0.000 2.570 92 G HA2 0.430 4.390 3.960 0.000 0.000 0.310 92 G HA3 0.430 4.390 3.960 0.000 0.000 0.310 92 G C -1.939 172.710 174.900 -0.417 0.000 1.266 92 G CA -0.758 44.285 45.100 -0.094 0.000 0.825 92 G HN -0.001 nan 8.290 nan 0.000 0.483 93 Y N -0.552 119.713 120.300 -0.058 0.000 2.457 93 Y HA 0.598 5.148 4.550 0.000 0.000 0.343 93 Y C 0.337 176.122 175.900 -0.192 0.000 0.994 93 Y CA -0.884 57.135 58.100 -0.134 0.000 1.031 93 Y CB 2.377 40.733 38.460 -0.174 0.000 1.246 93 Y HN 0.573 nan 8.280 nan 0.000 0.449 94 V N -0.440 119.391 119.914 -0.138 0.000 3.019 94 V HA 1.028 5.148 4.120 0.000 0.000 0.317 94 V C -0.471 175.511 176.094 -0.187 0.000 1.094 94 V CA -1.276 60.917 62.300 -0.179 0.000 1.000 94 V CB 1.691 33.352 31.823 -0.270 0.000 1.060 94 V HN 0.911 nan 8.190 nan 0.000 0.443 95 A N 2.043 124.793 122.820 -0.117 0.000 2.291 95 A HA 0.757 5.077 4.320 0.000 0.000 0.311 95 A C -0.350 177.220 177.584 -0.024 0.000 1.224 95 A CA -0.653 51.326 52.037 -0.096 0.000 0.821 95 A CB 0.968 19.915 19.000 -0.089 0.000 1.172 95 A HN 1.237 nan 8.150 nan 0.000 0.494 96 V N 2.595 122.497 119.914 -0.020 0.000 2.585 96 V HA 0.252 4.372 4.120 0.000 0.000 0.296 96 V C 0.046 176.181 176.094 0.068 0.000 1.035 96 V CA 0.084 62.441 62.300 0.095 0.000 1.084 96 V CB 0.837 32.713 31.823 0.087 0.000 0.953 96 V HN 0.563 nan 8.190 nan 0.000 0.483 97 V N 5.759 125.730 119.914 0.095 0.000 2.462 97 V HA 0.359 4.479 4.120 0.000 0.000 0.288 97 V C 0.027 176.142 176.094 0.034 0.000 1.020 97 V CA -0.956 61.366 62.300 0.038 0.000 0.857 97 V CB 1.343 33.179 31.823 0.022 0.000 1.013 97 V HN 0.873 nan 8.190 nan 0.000 0.431 98 K N 4.240 124.650 120.400 0.016 0.000 2.090 98 K HA 0.516 4.836 4.320 0.000 0.000 0.249 98 K C -2.671 173.926 176.600 -0.006 0.000 0.995 98 K CA -1.946 54.347 56.287 0.009 0.000 0.914 98 K CB 0.968 33.472 32.500 0.007 0.000 1.057 98 K HN 0.293 nan 8.250 nan 0.000 0.462 99 P HA -0.051 nan 4.420 nan 0.000 0.262 99 P C 0.312 177.600 177.300 -0.020 0.000 1.199 99 P CA 0.955 64.048 63.100 -0.012 0.000 0.763 99 P CB 0.293 31.987 31.700 -0.009 0.000 0.790 100 G N 2.141 110.927 108.800 -0.024 0.000 2.192 100 G HA2 -0.198 3.762 3.960 0.000 0.000 0.193 100 G HA3 -0.198 3.762 3.960 0.000 0.000 0.193 100 G C 0.234 175.099 174.900 -0.058 0.000 0.999 100 G CA -0.563 44.514 45.100 -0.038 0.000 0.659 100 G HN 0.642 nan 8.290 nan 0.000 0.503 101 R N 0.748 121.215 120.500 -0.054 0.000 2.390 101 R HA 0.554 4.894 4.340 0.000 0.000 0.291 101 R C 0.326 176.582 176.300 -0.074 0.000 1.070 101 R CA -0.202 55.852 56.100 -0.077 0.000 1.014 101 R CB 0.965 31.222 30.300 -0.072 0.000 1.007 101 R HN 0.133 nan 8.270 nan 0.000 0.466 102 V N 7.937 127.794 119.914 -0.095 0.000 2.338 102 V HA 0.041 4.161 4.120 0.000 0.000 0.255 102 V C 1.195 177.220 176.094 -0.115 0.000 1.082 102 V CA 0.133 62.393 62.300 -0.067 0.000 0.951 102 V CB 0.470 32.259 31.823 -0.056 0.000 1.102 102 V HN 0.938 nan 8.190 nan 0.000 0.489 103 M N 3.575 123.099 119.600 -0.127 0.000 2.123 103 M HA 0.162 4.642 4.480 0.000 0.000 0.263 103 M C -0.013 175.904 176.300 -0.639 0.000 1.069 103 M CA 1.972 57.042 55.300 -0.382 0.000 1.133 103 M CB 0.122 32.519 32.600 -0.338 0.000 1.356 103 M HN 0.444 nan 8.290 nan 0.000 0.415 104 F N -0.524 119.454 119.950 0.046 0.000 2.593 104 F HA 0.494 5.021 4.527 0.000 0.000 0.320 104 F C -0.480 175.399 175.800 0.132 0.000 1.060 104 F CA -1.004 57.045 58.000 0.081 0.000 0.940 104 F CB 1.661 40.704 39.000 0.072 0.000 1.268 104 F HN -0.147 nan 8.300 nan 0.000 0.475 105 E N 0.925 121.367 120.200 0.403 0.000 2.321 105 E HA 0.642 4.992 4.350 0.000 0.000 0.278 105 E C -1.742 175.100 176.600 0.404 0.000 0.902 105 E CA -0.901 55.743 56.400 0.406 0.000 0.758 105 E CB 3.138 33.103 29.700 0.442 0.000 1.213 105 E HN 0.437 nan 8.360 nan 0.000 0.426 106 V N -0.793 119.327 119.914 0.344 0.000 2.841 106 V HA 1.020 5.140 4.120 0.000 0.000 0.310 106 V C -0.756 175.474 176.094 0.226 0.000 1.090 106 V CA -0.655 61.782 62.300 0.228 0.000 0.930 106 V CB 1.437 33.415 31.823 0.257 0.000 1.014 106 V HN 0.767 nan 8.190 nan 0.000 0.425 107 A N 2.137 125.014 122.820 0.095 0.000 2.532 107 A HA 0.974 5.294 4.320 0.000 0.000 0.290 107 A C 0.701 178.275 177.584 -0.016 0.000 1.143 107 A CA -0.359 51.743 52.037 0.108 0.000 0.728 107 A CB 1.218 20.327 19.000 0.182 0.000 1.317 107 A HN 2.782 nan 8.150 nan 0.000 0.414 108 G N -1.286 107.517 108.800 0.005 0.000 2.225 108 G HA2 0.146 4.106 3.960 0.000 0.000 0.264 108 G HA3 0.146 4.106 3.960 0.000 0.000 0.264 108 G C -0.161 174.665 174.900 -0.123 0.000 1.060 108 G CA 0.374 45.443 45.100 -0.051 0.000 0.833 108 G HN 1.748 nan 8.290 nan 0.000 0.498 109 V N -1.152 118.706 119.914 -0.093 0.000 3.147 109 V HA 0.750 4.870 4.120 0.000 0.000 0.306 109 V C 0.696 176.758 176.094 -0.054 0.000 1.209 109 V CA -0.372 61.835 62.300 -0.155 0.000 1.023 109 V CB 1.701 33.313 31.823 -0.351 0.000 1.059 109 V HN 0.800 nan 8.190 nan 0.000 0.435 110 T N 0.041 114.560 114.554 -0.058 0.000 2.937 110 T HA 0.024 4.374 4.350 0.000 0.000 0.316 110 T C 1.167 175.818 174.700 -0.082 0.000 1.079 110 T CA 0.931 63.016 62.100 -0.026 0.000 1.131 110 T CB 0.662 69.522 68.868 -0.014 0.000 1.000 110 T HN 0.976 nan 8.240 nan 0.000 0.549 111 E N 1.945 122.107 120.200 -0.064 0.000 2.130 111 E HA -0.236 4.114 4.350 0.000 0.000 0.196 111 E C 1.781 178.221 176.600 -0.267 0.000 0.998 111 E CA 1.838 58.094 56.400 -0.239 0.000 0.806 111 E CB -0.068 29.632 29.700 -0.000 0.000 0.738 111 E HN 0.913 nan 8.360 nan 0.000 0.459 112 E N 0.074 120.208 120.200 -0.109 0.000 2.072 112 E HA -0.223 4.127 4.350 0.000 0.000 0.191 112 E C 2.108 178.671 176.600 -0.062 0.000 0.985 112 E CA 1.034 57.395 56.400 -0.066 0.000 0.801 112 E CB 0.041 29.738 29.700 -0.006 0.000 0.750 112 E HN 0.354 nan 8.360 nan 0.000 0.452 113 Q N -0.464 119.316 119.800 -0.033 0.000 2.291 113 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 113 Q C 1.919 177.895 176.000 -0.040 0.000 0.970 113 Q CA 0.876 56.706 55.803 0.045 0.000 0.876 113 Q CB 0.113 28.925 28.738 0.124 0.000 0.935 113 Q HN 0.311 nan 8.270 nan 0.000 0.455 114 A N 0.669 123.385 122.820 -0.175 0.000 1.843 114 A HA -0.136 4.184 4.320 0.000 0.000 0.213 114 A C 2.021 179.480 177.584 -0.207 0.000 1.202 114 A CA 0.863 52.778 52.037 -0.205 0.000 0.607 114 A CB -0.312 18.343 19.000 -0.575 0.000 0.847 114 A HN 0.189 nan 8.150 nan 0.000 0.445 115 M N -0.493 118.944 119.600 -0.272 0.000 2.110 115 M HA -0.215 4.265 4.480 0.000 0.000 0.257 115 M C 2.033 178.262 176.300 -0.119 0.000 1.071 115 M CA 2.254 57.464 55.300 -0.151 0.000 1.096 115 M CB -1.475 31.053 32.600 -0.119 0.000 1.300 115 M HN 0.527 nan 8.290 nan 0.000 0.411 116 E N 0.166 120.282 120.200 -0.140 0.000 2.153 116 E HA -0.060 4.290 4.350 0.000 0.000 0.194 116 E C 1.917 178.318 176.600 -0.332 0.000 0.988 116 E CA 1.660 57.969 56.400 -0.151 0.000 0.811 116 E CB -0.211 29.463 29.700 -0.044 0.000 0.746 116 E HN 0.429 nan 8.360 nan 0.000 0.466 117 A N 0.317 122.843 122.820 -0.490 0.000 1.855 117 A HA -0.113 4.207 4.320 0.000 0.000 0.215 117 A C 2.278 179.702 177.584 -0.267 0.000 1.191 117 A CA 1.400 53.125 52.037 -0.519 0.000 0.613 117 A CB -0.732 18.056 19.000 -0.354 0.000 0.829 117 A HN 0.327 nan 8.150 nan 0.000 0.442 118 L N -1.130 120.003 121.223 -0.151 0.000 2.141 118 L HA -0.124 4.216 4.340 0.000 0.000 0.209 118 L C 2.747 179.568 176.870 -0.083 0.000 1.094 118 L CA 1.336 56.119 54.840 -0.095 0.000 0.763 118 L CB -0.470 41.588 42.059 -0.001 0.000 0.908 118 L HN 0.462 nan 8.230 nan 0.000 0.437 119 R N 0.681 121.142 120.500 -0.065 0.000 2.081 119 R HA -0.183 4.157 4.340 0.000 0.000 0.235 119 R C 2.223 178.552 176.300 0.048 0.000 1.131 119 R CA 1.425 57.517 56.100 -0.014 0.000 0.960 119 R CB -0.009 30.307 30.300 0.027 0.000 0.856 119 R HN 0.224 nan 8.270 nan 0.000 0.436 120 I N 0.920 121.503 120.570 0.022 0.000 2.315 120 I HA -0.161 4.009 4.170 0.000 0.000 0.248 120 I C 2.526 178.643 176.117 -0.000 0.000 1.117 120 I CA 1.290 62.625 61.300 0.058 0.000 1.404 120 I CB -1.684 36.306 38.000 -0.017 0.000 1.071 120 I HN 0.224 nan 8.210 nan 0.000 0.419 121 A N 1.346 124.098 122.820 -0.113 0.000 1.902 121 A HA -0.102 4.218 4.320 0.000 0.000 0.217 121 A C 2.493 180.013 177.584 -0.106 0.000 1.181 121 A CA 1.892 53.812 52.037 -0.194 0.000 0.623 121 A CB -1.381 17.388 19.000 -0.386 0.000 0.818 121 A HN 0.428 nan 8.150 nan 0.000 0.443 122 G N -2.225 106.522 108.800 -0.090 0.000 2.509 122 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 122 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 122 G C 1.381 176.200 174.900 -0.135 0.000 1.124 122 G CA 0.901 45.943 45.100 -0.098 0.000 0.776 122 G HN 0.674 nan 8.290 nan 0.000 0.547 123 H N 0.152 119.205 119.070 -0.030 0.000 2.535 123 H HA 0.110 4.666 4.556 0.000 0.000 0.273 123 H C 1.713 177.027 175.328 -0.023 0.000 0.983 123 H CA 0.779 56.813 56.048 -0.023 0.000 1.238 123 H CB 0.524 30.269 29.762 -0.028 0.000 1.412 123 H HN 0.217 nan 8.280 nan 0.000 0.562 124 K N 0.517 120.956 120.400 0.066 0.000 2.367 124 K HA 0.195 4.515 4.320 0.000 0.000 0.194 124 K C 0.622 177.240 176.600 0.028 0.000 1.027 124 K CA 0.041 56.347 56.287 0.032 0.000 1.075 124 K CB 0.837 33.334 32.500 -0.005 0.000 0.845 124 K HN 0.186 nan 8.250 nan 0.000 0.529 125 L N 3.289 124.528 121.223 0.027 0.000 2.325 125 L HA 0.215 4.555 4.340 0.000 0.000 0.279 125 L C -1.322 175.562 176.870 0.023 0.000 1.054 125 L CA -1.735 53.129 54.840 0.040 0.000 0.804 125 L CB 1.249 43.347 42.059 0.065 0.000 1.200 125 L HN -0.170 nan 8.230 nan 0.000 0.436 126 P HA -0.018 nan 4.420 nan 0.000 0.251 126 P C -0.194 177.107 177.300 0.001 0.000 1.251 126 P CA 0.860 63.966 63.100 0.009 0.000 0.763 126 P CB -0.115 31.589 31.700 0.007 0.000 1.067 127 I N -4.711 115.860 120.570 0.003 0.000 3.524 127 I HA 0.537 4.707 4.170 0.000 0.000 0.312 127 I C -1.045 175.062 176.117 -0.017 0.000 1.203 127 I CA -1.841 59.456 61.300 -0.006 0.000 0.974 127 I CB 1.702 39.703 38.000 0.002 0.000 1.352 127 I HN -0.450 nan 8.210 nan 0.000 0.475 128 K N 0.906 121.296 120.400 -0.017 0.000 2.110 128 K HA 0.620 4.941 4.320 0.000 0.000 0.263 128 K C -0.585 176.006 176.600 -0.015 0.000 0.975 128 K CA -0.486 55.785 56.287 -0.026 0.000 0.895 128 K CB 1.875 34.364 32.500 -0.019 0.000 1.060 128 K HN 0.825 nan 8.250 nan 0.000 0.448 129 T N -1.295 113.245 114.554 -0.024 0.000 2.773 129 T HA 0.582 4.932 4.350 0.000 0.000 0.278 129 T C -0.992 173.711 174.700 0.005 0.000 1.011 129 T CA -0.983 61.117 62.100 -0.000 0.000 1.014 129 T CB 1.847 70.717 68.868 0.004 0.000 1.293 129 T HN 0.521 nan 8.240 nan 0.000 0.554 130 K N -0.098 120.318 120.400 0.027 0.000 2.578 130 K HA 0.582 4.902 4.320 0.000 0.000 0.269 130 K C -1.776 174.865 176.600 0.068 0.000 0.941 130 K CA -0.848 55.463 56.287 0.039 0.000 0.847 130 K CB 1.979 34.500 32.500 0.036 0.000 1.397 130 K HN 0.741 nan 8.250 nan 0.000 0.422 131 I N 3.101 123.722 120.570 0.086 0.000 2.750 131 I HA 0.564 4.734 4.170 0.000 0.000 0.308 131 I C 0.077 176.295 176.117 0.168 0.000 1.016 131 I CA -1.129 60.250 61.300 0.132 0.000 1.098 131 I CB 1.763 39.840 38.000 0.128 0.000 1.279 131 I HN 0.478 nan 8.210 nan 0.000 0.454 132 V N 1.497 121.547 119.914 0.228 0.000 3.103 132 V HA 0.624 4.744 4.120 0.000 0.000 0.311 132 V C -0.189 176.058 176.094 0.255 0.000 1.322 132 V CA -0.719 61.736 62.300 0.259 0.000 1.063 132 V CB 2.141 34.123 31.823 0.266 0.000 1.090 132 V HN 0.865 nan 8.190 nan 0.000 0.462 133 R N -0.926 119.700 120.500 0.211 0.000 1.836 133 R HA 0.609 4.949 4.340 0.000 0.000 0.128 133 R C 0.350 176.517 176.300 -0.222 0.000 2.038 133 R CA -0.334 55.706 56.100 -0.101 0.000 1.737 133 R CB 0.635 30.846 30.300 -0.149 0.000 1.399 133 R HN 0.727 nan 8.270 nan 0.000 0.485 134 R N 0.669 120.767 120.500 -0.669 0.000 2.486 134 R HA 0.032 4.372 4.340 0.000 0.000 0.200 134 R C -0.758 174.985 176.300 -0.928 0.000 0.729 134 R CA 0.055 55.626 56.100 -0.882 0.000 0.920 134 R CB 0.276 30.370 30.300 -0.343 0.000 1.234 134 R HN 0.503 nan 8.270 nan 0.000 0.628 135 D N 0.902 120.610 120.400 -1.153 0.000 1.966 135 D HA -0.092 4.548 4.640 0.000 0.000 0.256 135 D C 1.396 177.520 176.300 -0.294 0.000 0.991 135 D CA 0.836 54.524 54.000 -0.519 0.000 0.928 135 D CB -0.137 40.496 40.800 -0.277 0.000 1.166 135 D HN 0.157 nan 8.370 nan 0.000 0.469 136 A N -0.099 122.688 122.820 -0.055 0.000 2.259 136 A HA -0.014 4.306 4.320 0.000 0.000 0.208 136 A C 0.676 178.385 177.584 0.208 0.000 1.201 136 A CA -0.264 51.828 52.037 0.090 0.000 0.824 136 A CB -1.228 17.851 19.000 0.131 0.000 0.838 136 A HN 0.388 nan 8.150 nan 0.000 0.485 137 Y N 1.245 121.511 120.300 -0.057 0.000 3.028 137 Y HA 0.089 4.639 4.550 0.000 0.000 0.381 137 Y C -0.532 175.229 175.900 -0.231 0.000 1.139 137 Y CA -0.664 57.374 58.100 -0.103 0.000 2.013 137 Y CB -0.341 38.107 38.460 -0.020 0.000 2.146 137 Y HN 0.331 nan 8.280 nan 0.000 0.412 138 D N 1.199 121.538 120.400 -0.102 0.000 2.468 138 D HA 0.093 4.733 4.640 0.000 0.000 0.272 138 D C 0.010 176.194 176.300 -0.194 0.000 1.221 138 D CA -0.168 53.732 54.000 -0.166 0.000 0.860 138 D CB 1.116 41.855 40.800 -0.102 0.000 1.190 138 D HN 0.380 nan 8.370 nan 0.000 0.509 139 E N 0.443 120.431 120.200 -0.353 0.000 2.419 139 E HA 0.241 4.591 4.350 0.000 0.000 0.190 139 E C 0.288 176.791 176.600 -0.162 0.000 1.040 139 E CA -0.122 56.131 56.400 -0.244 0.000 0.900 139 E CB 0.647 30.170 29.700 -0.296 0.000 1.054 139 E HN 0.482 nan 8.360 nan 0.000 0.462 140 A N 0.000 122.722 122.820 -0.163 0.000 2.254 140 A HA 0.000 4.320 4.320 0.000 0.000 0.244 140 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 140 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486