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 2j88_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASENIY SYLTWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKISSLQP EDFGNYYcQH HYGTXRTFGG DATA SEQUENCE GTRLEIKRAD AAPTVSIFXX XXXXXXXXXX XVVcFLNNFY PKDINVKWKX DATA SEQUENCE XXXXXXXGVL NSWTDQDXXD STYSMSSTLT LTKDEYXXXX XXTcEATHKT DATA SEQUENCE STSPI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.284 176.300 -0.026 0.000 2.045 1 D CA 0.000 54.003 54.000 0.006 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.733 122.277 120.570 -0.044 0.000 2.342 2 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 2 I C 0.875 176.933 176.117 -0.099 0.000 1.010 2 I CA -0.149 61.057 61.300 -0.157 0.000 1.308 2 I CB 1.025 38.779 38.000 -0.409 0.000 1.400 2 I HN 0.407 nan 8.210 nan 0.000 0.488 3 Q N 7.407 127.155 119.800 -0.086 0.000 2.266 3 Q HA 0.751 5.090 4.340 -0.001 0.000 0.261 3 Q C -0.874 175.106 176.000 -0.033 0.000 0.985 3 Q CA -0.871 54.918 55.803 -0.024 0.000 0.873 3 Q CB 2.280 31.017 28.738 -0.002 0.000 1.306 3 Q HN 0.545 nan 8.270 nan 0.000 0.447 4 M N 2.040 121.654 119.600 0.023 0.000 2.243 4 M HA 0.485 4.964 4.480 -0.001 0.000 0.324 4 M C -0.957 175.384 176.300 0.068 0.000 1.031 4 M CA -0.717 54.605 55.300 0.036 0.000 0.949 4 M CB 1.261 33.894 32.600 0.055 0.000 1.615 4 M HN 0.693 nan 8.290 nan 0.000 0.430 5 T N 3.369 117.966 114.554 0.072 0.000 2.791 5 T HA 0.466 4.816 4.350 -0.001 0.000 0.288 5 T C -0.055 174.714 174.700 0.115 0.000 0.999 5 T CA -0.583 61.569 62.100 0.087 0.000 0.952 5 T CB 1.314 70.223 68.868 0.068 0.000 0.938 5 T HN 0.482 nan 8.240 nan 0.000 0.444 6 Q N 2.027 121.909 119.800 0.136 0.000 2.241 6 Q HA 0.634 4.973 4.340 -0.001 0.000 0.254 6 Q C -0.184 175.898 176.000 0.138 0.000 0.917 6 Q CA -0.679 55.228 55.803 0.174 0.000 0.919 6 Q CB 1.423 30.288 28.738 0.212 0.000 1.237 6 Q HN 0.804 nan 8.270 nan 0.000 0.434 7 S N 1.592 117.374 115.700 0.137 0.000 2.569 7 S HA 0.748 5.218 4.470 -0.001 0.000 0.280 7 S C -2.771 171.884 174.600 0.091 0.000 1.111 7 S CA -1.553 56.705 58.200 0.096 0.000 0.887 7 S CB 2.080 65.323 63.200 0.072 0.000 1.095 7 S HN 0.322 nan 8.310 nan 0.000 0.476 8 P HA 0.399 nan 4.420 nan 0.000 0.278 8 P C 0.620 177.952 177.300 0.054 0.000 1.266 8 P CA -0.541 62.587 63.100 0.048 0.000 0.807 8 P CB 0.874 32.592 31.700 0.030 0.000 1.094 9 A N 0.893 123.736 122.820 0.039 0.000 1.969 9 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 9 A C 1.043 178.645 177.584 0.030 0.000 1.169 9 A CA 1.409 53.467 52.037 0.035 0.000 0.635 9 A CB -0.590 18.421 19.000 0.017 0.000 0.810 9 A HN 0.565 nan 8.150 nan 0.000 0.445 10 S N -2.325 113.388 115.700 0.022 0.000 2.569 10 S HA 0.604 5.073 4.470 -0.001 0.000 0.280 10 S C -1.421 173.200 174.600 0.036 0.000 1.111 10 S CA -0.320 57.898 58.200 0.030 0.000 0.887 10 S CB 1.845 65.046 63.200 0.000 0.000 1.095 10 S HN 0.749 nan 8.310 nan 0.000 0.476 11 L N 2.375 123.635 121.223 0.061 0.000 2.580 11 L HA 0.722 5.062 4.340 -0.001 0.000 0.266 11 L C -0.686 176.241 176.870 0.095 0.000 0.955 11 L CA -0.244 54.632 54.840 0.061 0.000 0.886 11 L CB 0.907 42.993 42.059 0.047 0.000 1.263 11 L HN 0.814 nan 8.230 nan 0.000 0.406 12 S N 2.625 118.377 115.700 0.087 0.000 2.508 12 S HA 0.973 5.443 4.470 -0.001 0.000 0.284 12 S C 0.083 174.746 174.600 0.105 0.000 1.192 12 S CA 0.285 58.550 58.200 0.108 0.000 1.070 12 S CB 1.580 64.858 63.200 0.131 0.000 1.004 12 S HN 1.535 nan 8.310 nan 0.000 0.493 13 A N 2.393 125.287 122.820 0.123 0.000 2.599 13 A HA 0.813 5.132 4.320 -0.001 0.000 0.290 13 A C -0.741 176.926 177.584 0.138 0.000 1.101 13 A CA -0.671 51.452 52.037 0.145 0.000 0.674 13 A CB 1.217 20.333 19.000 0.194 0.000 1.277 13 A HN 0.616 nan 8.150 nan 0.000 0.419 14 S N -0.808 114.975 115.700 0.139 0.000 2.681 14 S HA 0.581 5.051 4.470 -0.001 0.000 0.299 14 S C -0.124 174.617 174.600 0.236 0.000 1.113 14 S CA -0.503 57.779 58.200 0.138 0.000 1.013 14 S CB 1.595 64.828 63.200 0.054 0.000 1.076 14 S HN 0.791 nan 8.310 nan 0.000 0.534 15 V N 2.085 122.140 119.914 0.236 0.000 2.599 15 V HA 0.391 4.510 4.120 -0.001 0.000 0.300 15 V C 1.418 177.547 176.094 0.058 0.000 1.034 15 V CA 1.840 64.236 62.300 0.160 0.000 1.115 15 V CB 0.085 31.992 31.823 0.141 0.000 0.934 15 V HN 1.278 nan 8.190 nan 0.000 0.485 16 G N 3.842 112.645 108.800 0.005 0.000 2.254 16 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.225 16 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.225 16 G C 0.251 175.133 174.900 -0.030 0.000 1.003 16 G CA 0.224 45.313 45.100 -0.019 0.000 0.622 16 G HN 0.662 nan 8.290 nan 0.000 0.507 17 E N 1.118 121.311 120.200 -0.012 0.000 2.369 17 E HA 0.553 4.903 4.350 -0.001 0.000 0.255 17 E C 0.609 177.171 176.600 -0.062 0.000 1.172 17 E CA 0.481 56.869 56.400 -0.020 0.000 0.932 17 E CB 0.616 30.325 29.700 0.015 0.000 1.040 17 E HN 0.425 nan 8.360 nan 0.000 0.454 18 T N -0.717 113.797 114.554 -0.066 0.000 2.841 18 T HA 0.592 4.942 4.350 -0.001 0.000 0.283 18 T C -0.654 173.990 174.700 -0.092 0.000 1.000 18 T CA -0.749 61.289 62.100 -0.103 0.000 0.977 18 T CB 0.998 69.807 68.868 -0.099 0.000 0.979 18 T HN 0.315 nan 8.240 nan 0.000 0.446 19 V N 0.271 120.107 119.914 -0.129 0.000 3.040 19 V HA 0.924 5.043 4.120 -0.001 0.000 0.312 19 V C -0.550 175.452 176.094 -0.152 0.000 1.115 19 V CA -0.836 61.393 62.300 -0.118 0.000 0.998 19 V CB 1.930 33.685 31.823 -0.113 0.000 1.042 19 V HN 1.004 nan 8.190 nan 0.000 0.433 20 T N 3.130 117.610 114.554 -0.124 0.000 3.008 20 T HA 0.517 4.867 4.350 -0.001 0.000 0.328 20 T C -0.252 174.381 174.700 -0.111 0.000 1.020 20 T CA -0.135 61.884 62.100 -0.135 0.000 1.043 20 T CB 0.682 69.497 68.868 -0.089 0.000 1.010 20 T HN 1.288 nan 8.240 nan 0.000 0.466 21 I N 0.682 121.149 120.570 -0.172 0.000 2.577 21 I HA 0.872 5.041 4.170 -0.001 0.000 0.300 21 I C 0.302 176.417 176.117 -0.003 0.000 0.990 21 I CA -0.403 60.843 61.300 -0.090 0.000 1.283 21 I CB 0.999 38.928 38.000 -0.118 0.000 1.411 21 I HN 0.571 nan 8.210 nan 0.000 0.515 22 T N 3.100 117.743 114.554 0.147 0.000 2.887 22 T HA 0.608 4.957 4.350 -0.001 0.000 0.288 22 T C -0.987 173.935 174.700 0.371 0.000 1.021 22 T CA -0.334 61.912 62.100 0.243 0.000 1.000 22 T CB 1.214 70.167 68.868 0.142 0.000 1.034 22 T HN 1.203 nan 8.240 nan 0.000 0.467 23 c N 3.139 121.994 118.600 0.424 0.000 2.522 23 c HA 0.862 5.432 4.570 -0.001 0.000 0.344 23 c C 0.059 174.333 174.090 0.307 0.000 1.104 23 c CA -0.407 56.120 56.329 0.330 0.000 1.317 23 c CB -0.690 41.954 42.510 0.222 0.000 1.896 23 c HN 1.141 nan 8.230 nan 0.000 0.443 24 R N 3.338 123.959 120.500 0.202 0.000 2.532 24 R HA 0.922 5.261 4.340 -0.001 0.000 0.295 24 R C -0.074 176.301 176.300 0.125 0.000 0.968 24 R CA 0.203 56.404 56.100 0.168 0.000 0.916 24 R CB 1.221 31.580 30.300 0.098 0.000 1.124 24 R HN 1.834 nan 8.270 nan 0.000 0.463 25 A N 1.100 123.997 122.820 0.129 0.000 2.305 25 A HA 0.530 4.850 4.320 -0.001 0.000 0.322 25 A C 1.391 178.963 177.584 -0.019 0.000 1.187 25 A CA 0.081 52.140 52.037 0.036 0.000 0.825 25 A CB 0.894 19.934 19.000 0.067 0.000 1.164 25 A HN 1.398 nan 8.150 nan 0.000 0.498 26 S N 1.608 117.270 115.700 -0.064 0.000 2.351 26 S HA -0.068 4.401 4.470 -0.001 0.000 0.220 26 S C 0.784 175.333 174.600 -0.085 0.000 1.035 26 S CA 1.466 59.627 58.200 -0.065 0.000 1.031 26 S CB -0.381 62.776 63.200 -0.072 0.000 0.928 26 S HN 0.756 nan 8.310 nan 0.000 0.433 27 E N 1.089 121.204 120.200 -0.141 0.000 2.285 27 E HA 0.434 4.783 4.350 -0.001 0.000 0.254 27 E C -0.382 176.101 176.600 -0.196 0.000 1.011 27 E CA -1.016 55.284 56.400 -0.167 0.000 0.873 27 E CB 0.469 30.039 29.700 -0.216 0.000 1.229 27 E HN 0.468 nan 8.360 nan 0.000 0.422 28 N N 1.111 119.682 118.700 -0.215 0.000 2.492 28 N HA 0.077 4.817 4.740 -0.001 0.000 0.260 28 N C 0.055 175.306 175.510 -0.431 0.000 1.215 28 N CA 0.270 53.201 53.050 -0.199 0.000 0.923 28 N CB 0.298 38.717 38.487 -0.114 0.000 1.092 28 N HN 0.629 nan 8.380 nan 0.000 0.448 29 I N 0.765 121.206 120.570 -0.215 0.000 3.426 29 I HA 0.180 4.350 4.170 -0.001 0.000 0.329 29 I C -0.078 176.158 176.117 0.198 0.000 1.553 29 I CA -0.717 60.455 61.300 -0.215 0.000 1.019 29 I CB -0.160 37.784 38.000 -0.093 0.000 1.376 29 I HN 0.227 nan 8.210 nan 0.000 0.525 30 Y N 1.975 122.412 120.300 0.229 0.000 2.655 30 Y HA -0.484 4.065 4.550 -0.001 0.000 0.449 30 Y C 2.101 178.123 175.900 0.203 0.000 1.064 30 Y CA 1.178 59.388 58.100 0.183 0.000 2.692 30 Y CB -1.846 36.712 38.460 0.164 0.000 1.085 30 Y HN 0.510 nan 8.280 nan 0.000 0.639 31 S N -1.168 114.655 115.700 0.205 0.000 2.664 31 S HA 0.418 4.887 4.470 -0.001 0.000 0.245 31 S C -0.191 174.365 174.600 -0.073 0.000 1.019 31 S CA -0.437 57.834 58.200 0.120 0.000 0.996 31 S CB -0.699 62.530 63.200 0.049 0.000 0.878 31 S HN 0.396 nan 8.310 nan 0.000 0.493 32 Y N 1.468 121.758 120.300 -0.017 0.000 2.623 32 Y HA 0.545 5.094 4.550 -0.001 0.000 0.341 32 Y C -0.124 175.447 175.900 -0.548 0.000 1.292 32 Y CA -0.403 57.460 58.100 -0.395 0.000 1.840 32 Y CB -0.223 38.016 38.460 -0.369 0.000 1.865 32 Y HN 0.430 nan 8.280 nan 0.000 0.440 33 L N 0.949 122.031 121.223 -0.236 0.000 2.482 33 L HA 0.632 4.971 4.340 -0.001 0.000 0.263 33 L C -0.684 176.109 176.870 -0.129 0.000 0.957 33 L CA -0.155 54.499 54.840 -0.310 0.000 0.836 33 L CB 2.278 43.875 42.059 -0.769 0.000 1.324 33 L HN 0.070 nan 8.230 nan 0.000 0.406 34 T N 1.877 116.336 114.554 -0.158 0.000 2.932 34 T HA 0.565 4.915 4.350 -0.001 0.000 0.289 34 T C -1.556 172.976 174.700 -0.280 0.000 1.039 34 T CA -0.144 61.886 62.100 -0.117 0.000 1.024 34 T CB 1.173 70.008 68.868 -0.054 0.000 1.090 34 T HN 0.504 nan 8.240 nan 0.000 0.496 35 W N 0.993 122.240 121.300 -0.090 0.000 2.702 35 W HA 0.655 5.314 4.660 -0.001 0.000 0.331 35 W C -1.247 175.202 176.519 -0.117 0.000 1.049 35 W CA -0.690 56.666 57.345 0.018 0.000 1.230 35 W CB 1.316 30.815 29.460 0.066 0.000 1.408 35 W HN 0.553 nan 8.180 nan 0.000 0.492 36 Y N 1.428 122.037 120.300 0.515 0.000 2.477 36 Y HA 0.317 4.866 4.550 -0.001 0.000 0.347 36 Y C -0.132 175.945 175.900 0.295 0.000 0.981 36 Y CA -1.228 57.081 58.100 0.349 0.000 1.033 36 Y CB 2.364 41.037 38.460 0.355 0.000 1.245 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 2.791 122.736 119.800 0.241 0.000 2.282 37 Q HA 0.423 4.763 4.340 -0.001 0.000 0.260 37 Q C -1.469 174.530 176.000 -0.002 0.000 0.964 37 Q CA -0.799 54.931 55.803 -0.123 0.000 0.880 37 Q CB 1.680 30.267 28.738 -0.251 0.000 1.286 37 Q HN 0.758 nan 8.270 nan 0.000 0.445 38 Q N 3.398 123.158 119.800 -0.066 0.000 2.303 38 Q HA 0.329 4.668 4.340 -0.001 0.000 0.267 38 Q C -1.367 174.618 176.000 -0.024 0.000 1.011 38 Q CA -0.461 55.358 55.803 0.027 0.000 0.740 38 Q CB 1.461 30.300 28.738 0.168 0.000 1.250 38 Q HN 0.552 nan 8.270 nan 0.000 0.458 39 K N 1.093 121.485 120.400 -0.013 0.000 2.098 39 K HA 0.381 4.701 4.320 -0.001 0.000 0.244 39 K C 0.001 176.615 176.600 0.023 0.000 1.014 39 K CA -0.252 56.037 56.287 0.004 0.000 0.917 39 K CB 0.542 33.048 32.500 0.010 0.000 1.072 39 K HN 0.604 nan 8.250 nan 0.000 0.477 40 Q N 0.445 120.264 119.800 0.031 0.000 2.297 40 Q HA 0.465 4.804 4.340 -0.001 0.000 0.267 40 Q C 0.238 176.251 176.000 0.023 0.000 1.006 40 Q CA 0.278 56.100 55.803 0.031 0.000 0.896 40 Q CB 0.690 nan 28.738 nan 0.000 1.186 40 Q HN 0.811 nan 8.270 nan 0.000 0.392 41 G N -0.167 108.644 108.800 0.019 0.000 0.000 41 G HA2 0.656 4.615 3.960 -0.001 0.000 0.000 41 G HA3 0.656 4.615 3.960 -0.001 0.000 0.000 41 G C -1.410 nan 174.900 nan 0.000 0.000 41 G CA 0.084 45.191 45.100 0.012 0.000 0.000 41 G HN 0.912 nan 8.290 nan 0.000 0.000 42 K N -0.868 119.535 120.400 0.005 0.000 0.000 42 K HA 0.653 4.973 4.320 -0.001 0.000 0.000 42 K C 0.086 176.685 176.600 -0.001 0.000 0.000 42 K CA -0.257 56.032 56.287 0.004 0.000 0.000 42 K CB 0.864 33.370 32.500 0.010 0.000 0.000 42 K HN 1.850 nan 8.250 nan 0.000 0.000 43 S N 1.513 117.209 115.700 -0.006 0.000 2.624 43 S HA 0.638 5.107 4.470 -0.001 0.000 0.263 43 S C -2.082 172.517 174.600 -0.002 0.000 1.287 43 S CA -0.813 57.375 58.200 -0.020 0.000 0.990 43 S CB 0.381 63.565 63.200 -0.026 0.000 0.950 43 S HN 0.420 nan 8.310 nan 0.000 0.561 44 P HA 0.237 nan 4.420 nan 0.000 0.270 44 P C -1.012 176.372 177.300 0.140 0.000 1.227 44 P CA -0.191 62.929 63.100 0.034 0.000 0.788 44 P CB 0.224 31.844 31.700 -0.134 0.000 0.926 45 Q N 0.667 120.639 119.800 0.286 0.000 2.269 45 Q HA 0.403 4.743 4.340 -0.001 0.000 0.263 45 Q C -1.433 174.723 176.000 0.260 0.000 0.983 45 Q CA -0.937 55.003 55.803 0.228 0.000 0.777 45 Q CB 1.124 29.913 28.738 0.084 0.000 1.273 45 Q HN 0.247 nan 8.270 nan 0.000 0.440 46 L N 4.720 126.033 121.223 0.149 0.000 2.513 46 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 46 L C -0.550 176.256 176.870 -0.107 0.000 1.187 46 L CA 1.024 55.768 54.840 -0.159 0.000 0.895 46 L CB 0.340 42.342 42.059 -0.095 0.000 1.147 46 L HN 0.920 nan 8.230 nan 0.000 0.483 47 L N 4.736 125.879 121.223 -0.134 0.000 2.515 47 L HA 0.304 4.644 4.340 -0.001 0.000 0.202 47 L C -0.344 176.502 176.870 -0.039 0.000 1.056 47 L CA 0.014 54.788 54.840 -0.110 0.000 0.847 47 L CB 0.320 42.318 42.059 -0.102 0.000 1.131 47 L HN 0.396 nan 8.230 nan 0.000 0.484 48 V N -0.138 119.796 119.914 0.034 0.000 2.623 48 V HA 0.322 4.441 4.120 -0.001 0.000 0.304 48 V C -1.172 174.972 176.094 0.083 0.000 1.054 48 V CA -0.816 61.516 62.300 0.053 0.000 0.882 48 V CB 1.453 33.389 31.823 0.190 0.000 1.002 48 V HN 0.200 nan 8.190 nan 0.000 0.424 49 Y N 1.765 122.080 120.300 0.025 0.000 2.621 49 Y HA 0.684 5.234 4.550 -0.001 0.000 0.334 49 Y C 0.610 176.548 175.900 0.064 0.000 1.074 49 Y CA -1.379 56.736 58.100 0.026 0.000 1.149 49 Y CB 0.767 39.222 38.460 -0.007 0.000 1.302 49 Y HN 0.502 nan 8.280 nan 0.000 0.501 50 N N 0.456 119.333 118.700 0.297 0.000 2.710 50 N HA -0.315 4.424 4.740 -0.001 0.000 0.249 50 N C 0.803 176.361 175.510 0.081 0.000 1.059 50 N CA 1.399 54.547 53.050 0.163 0.000 0.720 50 N CB -1.177 37.407 38.487 0.163 0.000 0.983 50 N HN 1.442 nan 8.380 nan 0.000 0.544 51 A N -2.979 119.897 122.820 0.094 0.000 2.617 51 A HA -0.357 3.962 4.320 -0.001 0.000 0.236 51 A C 1.775 179.466 177.584 0.179 0.000 0.514 51 A CA 3.519 55.648 52.037 0.153 0.000 1.126 51 A CB -1.817 17.325 19.000 0.238 0.000 1.393 51 A HN 1.281 nan 8.150 nan 0.000 0.693 52 K N -1.360 119.083 120.400 0.072 0.000 2.464 52 K HA 0.526 4.846 4.320 -0.001 0.000 0.206 52 K C 0.645 177.196 176.600 -0.081 0.000 1.186 52 K CA 1.350 57.655 56.287 0.030 0.000 0.990 52 K CB -0.190 32.330 32.500 0.033 0.000 1.003 52 K HN 0.994 nan 8.250 nan 0.000 0.562 53 T N 2.148 116.566 114.554 -0.226 0.000 2.761 53 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 53 T C 0.014 174.399 174.700 -0.524 0.000 0.934 53 T CA -0.414 61.417 62.100 -0.448 0.000 1.091 53 T CB 0.579 68.960 68.868 -0.812 0.000 0.896 53 T HN 0.305 nan 8.240 nan 0.000 0.515 54 L N 3.289 124.341 121.223 -0.286 0.000 2.410 54 L HA 0.442 4.782 4.340 -0.001 0.000 0.273 54 L C 0.915 177.714 176.870 -0.119 0.000 1.152 54 L CA -0.536 54.212 54.840 -0.152 0.000 0.855 54 L CB 0.464 42.492 42.059 -0.051 0.000 1.129 54 L HN 0.776 nan 8.230 nan 0.000 0.463 55 A N 3.455 126.268 122.820 -0.012 0.000 2.327 55 A HA 0.442 4.762 4.320 -0.001 0.000 0.255 55 A C 0.341 177.983 177.584 0.096 0.000 1.099 55 A CA 0.162 52.291 52.037 0.154 0.000 0.801 55 A CB 0.165 19.236 19.000 0.118 0.000 1.062 55 A HN 0.841 nan 8.150 nan 0.000 0.496 56 E N -0.280 119.985 120.200 0.110 0.000 2.384 56 E HA 0.437 4.787 4.350 -0.001 0.000 0.266 56 E C 1.039 177.660 176.600 0.035 0.000 1.012 56 E CA 0.087 56.528 56.400 0.067 0.000 0.901 56 E CB -0.387 29.347 29.700 0.056 0.000 0.967 56 E HN 2.564 nan 8.360 nan 0.000 0.435 57 G N 0.482 109.300 108.800 0.030 0.000 2.367 57 G HA2 0.028 3.988 3.960 -0.001 0.000 0.295 57 G HA3 0.028 3.988 3.960 -0.001 0.000 0.295 57 G C 0.006 174.914 174.900 0.014 0.000 1.019 57 G CA 0.274 45.388 45.100 0.023 0.000 1.224 57 G HN 1.410 nan 8.290 nan 0.000 0.510 58 V N 1.007 120.932 119.914 0.017 0.000 2.686 58 V HA 0.531 4.651 4.120 -0.001 0.000 0.306 58 V C -1.812 174.336 176.094 0.089 0.000 1.065 58 V CA -1.743 60.560 62.300 0.005 0.000 0.894 58 V CB 2.303 34.082 31.823 -0.074 0.000 1.004 58 V HN 0.280 nan 8.190 nan 0.000 0.424 59 P HA 0.307 nan 4.420 nan 0.000 0.269 59 P C 0.880 178.303 177.300 0.203 0.000 1.215 59 P CA 0.120 63.335 63.100 0.191 0.000 0.780 59 P CB 0.676 32.505 31.700 0.214 0.000 0.898 60 S N 2.171 117.928 115.700 0.095 0.000 2.507 60 S HA -0.166 4.304 4.470 -0.001 0.000 0.235 60 S C 1.692 176.303 174.600 0.018 0.000 0.988 60 S CA 0.890 59.123 58.200 0.055 0.000 0.944 60 S CB -0.758 62.454 63.200 0.020 0.000 0.762 60 S HN 0.584 nan 8.310 nan 0.000 0.526 61 R N -0.405 120.078 120.500 -0.028 0.000 2.120 61 R HA 0.035 4.374 4.340 -0.001 0.000 0.234 61 R C -0.199 175.954 176.300 -0.246 0.000 1.123 61 R CA 0.474 56.468 56.100 -0.177 0.000 0.975 61 R CB -0.649 29.475 30.300 -0.294 0.000 0.866 61 R HN 0.343 nan 8.270 nan 0.000 0.446 62 F N 2.148 122.055 119.950 -0.071 0.000 2.459 62 F HA 0.203 4.730 4.527 -0.000 0.000 0.346 62 F C 0.556 176.302 175.800 -0.090 0.000 1.128 62 F CA 0.412 58.356 58.000 -0.092 0.000 1.268 62 F CB 1.229 40.193 39.000 -0.060 0.000 1.161 62 F HN 0.212 nan 8.300 nan 0.000 0.583 63 S N 0.214 115.953 115.700 0.065 0.000 2.580 63 S HA 0.717 5.186 4.470 -0.001 0.000 0.281 63 S C -0.864 173.714 174.600 -0.037 0.000 1.129 63 S CA -0.905 57.300 58.200 0.009 0.000 0.862 63 S CB 1.099 64.290 63.200 -0.015 0.000 1.090 63 S HN 0.990 nan 8.310 nan 0.000 0.451 64 G N -0.383 108.421 108.800 0.005 0.000 2.453 64 G HA2 0.920 4.879 3.960 -0.001 0.000 0.323 64 G HA3 0.920 4.879 3.960 -0.001 0.000 0.323 64 G C -0.503 174.459 174.900 0.104 0.000 1.198 64 G CA -0.248 44.889 45.100 0.062 0.000 0.959 64 G HN 1.481 nan 8.290 nan 0.000 0.482 65 S N -1.316 114.486 115.700 0.169 0.000 2.596 65 S HA 1.015 5.484 4.470 -0.001 0.000 0.270 65 S C 0.170 174.874 174.600 0.173 0.000 1.155 65 S CA 0.197 58.474 58.200 0.129 0.000 0.827 65 S CB 1.484 64.718 63.200 0.057 0.000 1.130 65 S HN 2.528 nan 8.310 nan 0.000 0.467 66 G N -1.114 107.726 108.800 0.068 0.000 2.712 66 G HA2 0.621 4.581 3.960 -0.001 0.000 0.683 66 G HA3 0.621 4.581 3.960 -0.001 0.000 0.683 66 G C -0.217 174.626 174.900 -0.095 0.000 1.320 66 G CA 0.211 45.273 45.100 -0.065 0.000 0.847 66 G HN 2.541 nan 8.290 nan 0.000 0.553 67 S N -1.506 113.999 115.700 -0.325 0.000 2.565 67 S HA 1.083 5.552 4.470 -0.001 0.000 0.269 67 S C 1.456 175.832 174.600 -0.373 0.000 1.153 67 S CA 0.939 59.012 58.200 -0.212 0.000 0.835 67 S CB 1.239 64.434 63.200 -0.008 0.000 1.122 67 S HN 2.914 nan 8.310 nan 0.000 0.462 68 G N 0.694 109.456 108.800 -0.062 0.000 4.951 68 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.295 68 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.295 68 G C 1.274 176.169 174.900 -0.008 0.000 1.540 68 G CA 1.924 47.041 45.100 0.029 0.000 1.044 68 G HN 2.273 nan 8.290 nan 0.000 0.731 69 T N -2.764 111.667 114.554 -0.206 0.000 2.954 69 T HA 0.527 4.877 4.350 -0.001 0.000 0.252 69 T C 0.637 175.243 174.700 -0.157 0.000 0.983 69 T CA 1.495 63.544 62.100 -0.086 0.000 0.941 69 T CB 0.781 69.612 68.868 -0.061 0.000 1.141 69 T HN 0.995 nan 8.240 nan 0.000 0.500 70 Q N 0.607 120.127 119.800 -0.466 0.000 2.327 70 Q HA 0.708 5.048 4.340 -0.001 0.000 0.270 70 Q C -1.695 173.985 176.000 -0.535 0.000 1.022 70 Q CA -0.773 54.853 55.803 -0.294 0.000 0.773 70 Q CB 1.485 30.133 28.738 -0.150 0.000 1.251 70 Q HN 0.609 nan 8.270 nan 0.000 0.457 71 F N 0.112 120.136 119.950 0.124 0.000 2.593 71 F HA 0.850 5.376 4.527 -0.001 0.000 0.320 71 F C 0.713 176.676 175.800 0.273 0.000 1.060 71 F CA -0.798 57.325 58.000 0.204 0.000 0.940 71 F CB 2.517 41.664 39.000 0.246 0.000 1.268 71 F HN 0.626 nan 8.300 nan 0.000 0.475 72 S N 1.237 117.200 115.700 0.438 0.000 2.579 72 S HA 0.827 5.296 4.470 -0.001 0.000 0.272 72 S C -1.915 172.689 174.600 0.006 0.000 1.141 72 S CA -0.799 57.537 58.200 0.226 0.000 0.843 72 S CB 2.090 65.341 63.200 0.084 0.000 1.122 72 S HN 0.741 nan 8.310 nan 0.000 0.468 73 L N 0.973 121.991 121.223 -0.342 0.000 2.406 73 L HA 0.808 5.148 4.340 -0.001 0.000 0.270 73 L C -0.303 176.337 176.870 -0.384 0.000 0.982 73 L CA -0.156 54.314 54.840 -0.617 0.000 0.843 73 L CB 0.938 42.150 42.059 -1.411 0.000 1.225 73 L HN 1.096 nan 8.230 nan 0.000 0.412 74 K N 4.394 124.646 120.400 -0.247 0.000 2.183 74 K HA 0.883 5.203 4.320 -0.001 0.000 0.274 74 K C -0.464 175.986 176.600 -0.249 0.000 1.009 74 K CA 0.271 56.432 56.287 -0.209 0.000 0.888 74 K CB 1.101 33.518 32.500 -0.139 0.000 1.078 74 K HN 1.117 nan 8.250 nan 0.000 0.459 75 I N 1.497 121.882 120.570 -0.308 0.000 2.382 75 I HA 0.628 4.797 4.170 -0.001 0.000 0.285 75 I C 0.330 176.246 176.117 -0.334 0.000 1.007 75 I CA -0.924 60.110 61.300 -0.443 0.000 1.142 75 I CB 0.589 38.267 38.000 -0.537 0.000 1.289 75 I HN 0.709 nan 8.210 nan 0.000 0.453 76 S N 3.769 119.282 115.700 -0.311 0.000 2.652 76 S HA 0.698 5.168 4.470 -0.001 0.000 0.270 76 S C 1.327 175.794 174.600 -0.221 0.000 1.243 76 S CA 0.208 58.281 58.200 -0.213 0.000 0.999 76 S CB 1.123 64.228 63.200 -0.159 0.000 0.973 76 S HN 2.421 nan 8.310 nan 0.000 0.544 77 S N 0.923 116.533 115.700 -0.150 0.000 3.609 77 S HA -0.175 4.294 4.470 -0.001 0.000 0.244 77 S C 0.170 174.669 174.600 -0.168 0.000 0.742 77 S CA 0.314 58.438 58.200 -0.126 0.000 1.380 77 S CB -1.545 61.597 63.200 -0.096 0.000 1.370 77 S HN 0.563 nan 8.310 nan 0.000 0.411 78 L N 2.714 123.830 121.223 -0.178 0.000 2.499 78 L HA 0.088 4.428 4.340 -0.001 0.000 0.273 78 L C 0.902 177.655 176.870 -0.195 0.000 1.195 78 L CA -0.021 54.668 54.840 -0.251 0.000 0.882 78 L CB 0.538 42.438 42.059 -0.265 0.000 1.133 78 L HN 0.649 nan 8.230 nan 0.000 0.483 79 Q N 4.650 124.316 119.800 -0.223 0.000 2.226 79 Q HA 0.271 4.611 4.340 -0.001 0.000 0.256 79 Q C -1.636 174.264 176.000 -0.167 0.000 0.962 79 Q CA -2.010 53.717 55.803 -0.126 0.000 0.887 79 Q CB 1.142 29.838 28.738 -0.071 0.000 1.282 79 Q HN 0.290 nan 8.270 nan 0.000 0.449 80 P HA -0.234 nan 4.420 nan 0.000 0.216 80 P C 1.119 178.481 177.300 0.103 0.000 1.154 80 P CA 2.577 65.769 63.100 0.152 0.000 0.865 80 P CB 0.205 31.990 31.700 0.143 0.000 0.789 81 E N -0.014 120.204 120.200 0.031 0.000 2.333 81 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 81 E C 1.527 178.140 176.600 0.021 0.000 1.007 81 E CA 1.413 57.842 56.400 0.048 0.000 0.845 81 E CB -1.517 nan 29.700 nan 0.000 0.766 81 E HN 0.356 nan 8.360 nan 0.000 0.507 82 D N -0.737 119.589 120.400 -0.123 0.000 2.348 82 D HA 0.023 4.662 4.640 -0.001 0.000 0.216 82 D C -0.203 176.075 176.300 -0.038 0.000 0.970 82 D CA 0.164 54.123 54.000 -0.068 0.000 0.889 82 D CB -0.233 40.428 40.800 -0.231 0.000 0.912 82 D HN 0.444 nan 8.370 nan 0.000 0.524 83 F N 0.624 120.669 119.950 0.159 0.000 2.456 83 F HA 0.465 4.992 4.527 -0.001 0.000 0.358 83 F C 1.513 177.383 175.800 0.116 0.000 1.095 83 F CA 0.126 58.216 58.000 0.151 0.000 1.216 83 F CB 1.191 40.244 39.000 0.087 0.000 1.125 83 F HN -0.077 nan 8.300 nan 0.000 0.549 84 G N 2.313 111.298 108.800 0.307 0.000 2.368 84 G HA2 0.124 4.083 3.960 -0.001 0.000 0.269 84 G HA3 0.124 4.083 3.960 -0.001 0.000 0.269 84 G C -1.715 173.239 174.900 0.091 0.000 1.291 84 G CA -1.049 44.126 45.100 0.124 0.000 0.903 84 G HN 0.421 nan 8.290 nan 0.000 0.483 85 N N -0.652 118.007 118.700 -0.068 0.000 2.430 85 N HA 0.779 5.519 4.740 -0.001 0.000 0.298 85 N C -1.618 173.693 175.510 -0.331 0.000 1.130 85 N CA -0.184 52.803 53.050 -0.106 0.000 0.894 85 N CB 1.351 39.776 38.487 -0.104 0.000 1.209 85 N HN 0.449 nan 8.380 nan 0.000 0.503 86 Y N 0.390 120.566 120.300 -0.207 0.000 2.457 86 Y HA 0.428 4.977 4.550 -0.000 0.000 0.343 86 Y C -1.075 174.750 175.900 -0.124 0.000 0.994 86 Y CA -0.660 57.434 58.100 -0.010 0.000 1.031 86 Y CB 1.357 39.886 38.460 0.116 0.000 1.246 86 Y HN 0.400 nan 8.280 nan 0.000 0.449 87 Y N 1.412 122.059 120.300 0.578 0.000 2.477 87 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 87 Y C -0.048 176.095 175.900 0.405 0.000 0.981 87 Y CA -1.489 56.899 58.100 0.479 0.000 1.033 87 Y CB 1.490 40.194 38.460 0.407 0.000 1.245 87 Y HN 0.757 nan 8.280 nan 0.000 0.455 88 c N 1.384 120.051 118.600 0.113 0.000 2.364 88 c HA 0.795 5.365 4.570 -0.001 0.000 0.356 88 c C -0.478 173.529 174.090 -0.138 0.000 1.201 88 c CA -0.669 55.360 56.329 -0.500 0.000 2.227 88 c CB 1.189 43.003 42.510 -1.160 0.000 2.387 88 c HN 0.908 nan 8.230 nan 0.000 0.546 89 Q N 1.476 121.117 119.800 -0.264 0.000 2.309 89 Q HA 0.304 4.643 4.340 -0.001 0.000 0.254 89 Q C -0.845 175.001 176.000 -0.257 0.000 0.938 89 Q CA -0.118 55.456 55.803 -0.383 0.000 0.789 89 Q CB 1.188 29.521 28.738 -0.674 0.000 1.313 89 Q HN 1.086 nan 8.270 nan 0.000 0.438 90 H N 2.478 121.382 119.070 -0.275 0.000 2.607 90 H HA 0.259 4.815 4.556 -0.001 0.000 0.367 90 H C -0.215 175.057 175.328 -0.094 0.000 1.181 90 H CA 0.213 56.130 56.048 -0.220 0.000 1.402 90 H CB 0.691 30.333 29.762 -0.201 0.000 1.474 90 H HN 0.676 nan 8.280 nan 0.000 0.596 91 H N 2.426 121.392 119.070 -0.174 0.000 2.907 91 H HA -0.011 4.545 4.556 -0.001 0.000 0.233 91 H C -0.180 175.073 175.328 -0.125 0.000 1.285 91 H CA -0.517 55.381 56.048 -0.251 0.000 0.981 91 H CB -1.105 28.562 29.762 -0.159 0.000 2.255 91 H HN 0.762 nan 8.280 nan 0.000 0.601 92 Y N 2.320 122.540 120.300 -0.134 0.000 2.256 92 Y HA -0.021 4.528 4.550 -0.001 0.000 0.288 92 Y C 1.502 177.223 175.900 -0.298 0.000 1.155 92 Y CA 2.497 60.384 58.100 -0.356 0.000 1.203 92 Y CB 0.206 38.579 38.460 -0.144 0.000 0.980 92 Y HN 0.531 nan 8.280 nan 0.000 0.530 93 G N -2.026 106.739 108.800 -0.058 0.000 3.962 93 G HA2 0.034 3.994 3.960 -0.001 0.000 0.147 93 G HA3 0.034 3.994 3.960 -0.001 0.000 0.147 93 G C 0.363 175.233 174.900 -0.050 0.000 1.294 93 G CA 0.082 45.119 45.100 -0.106 0.000 1.011 93 G HN 0.376 nan 8.290 nan 0.000 0.432 97 T N -1.672 112.651 114.554 -0.386 0.000 2.910 97 T HA 0.522 4.872 4.350 -0.001 0.000 0.293 97 T C 0.240 174.872 174.700 -0.114 0.000 1.015 97 T CA -0.355 61.697 62.100 -0.080 0.000 1.094 97 T CB 0.869 69.807 68.868 0.116 0.000 0.968 97 T HN 0.185 nan 8.240 nan 0.000 0.521 98 F N 0.491 120.444 119.950 0.004 0.000 2.368 98 F HA 0.580 5.107 4.527 -0.001 0.000 0.308 98 F C 1.536 177.380 175.800 0.073 0.000 1.198 98 F CA -0.151 57.862 58.000 0.021 0.000 1.130 98 F CB 0.510 39.488 39.000 -0.037 0.000 1.300 98 F HN 0.926 nan 8.300 nan 0.000 0.537 99 G N -0.527 108.459 108.800 0.310 0.000 2.522 99 G HA2 0.408 4.368 3.960 -0.001 0.000 0.304 99 G HA3 0.408 4.368 3.960 -0.001 0.000 0.304 99 G C 0.852 175.949 174.900 0.328 0.000 1.210 99 G CA -0.344 44.907 45.100 0.250 0.000 0.960 99 G HN 0.869 nan 8.290 nan 0.000 0.497 100 G N -1.507 107.441 108.800 0.246 0.000 2.534 100 G HA2 0.447 4.406 3.960 -0.001 0.000 0.217 100 G HA3 0.447 4.406 3.960 -0.001 0.000 0.217 100 G C 1.033 176.105 174.900 0.286 0.000 1.128 100 G CA 1.031 46.272 45.100 0.235 0.000 0.784 100 G HN 1.988 nan 8.290 nan 0.000 0.542 101 G N -2.033 106.911 108.800 0.240 0.000 2.655 101 G HA2 0.243 4.202 3.960 -0.001 0.000 0.680 101 G HA3 0.243 4.202 3.960 -0.001 0.000 0.680 101 G C -0.632 174.262 174.900 -0.010 0.000 1.302 101 G CA -0.350 44.719 45.100 -0.051 0.000 0.872 101 G HN 0.816 nan 8.290 nan 0.000 0.540 102 T N -0.178 114.332 114.554 -0.074 0.000 3.105 102 T HA 0.797 5.147 4.350 -0.001 0.000 0.321 102 T C 0.167 174.910 174.700 0.070 0.000 1.135 102 T CA 0.285 62.413 62.100 0.046 0.000 1.053 102 T CB 1.599 70.533 68.868 0.110 0.000 1.133 102 T HN 1.697 nan 8.240 nan 0.000 0.463 103 R N 2.042 122.592 120.500 0.083 0.000 2.198 103 R HA 0.707 5.046 4.340 -0.001 0.000 0.339 103 R C -0.568 175.835 176.300 0.172 0.000 1.020 103 R CA -0.715 55.458 56.100 0.123 0.000 0.864 103 R CB 0.001 30.358 30.300 0.096 0.000 1.105 103 R HN 0.580 nan 8.270 nan 0.000 0.463 104 L N 2.546 123.927 121.223 0.263 0.000 2.325 104 L HA 0.479 4.818 4.340 -0.001 0.000 0.284 104 L C 0.691 177.752 176.870 0.318 0.000 1.089 104 L CA 0.126 55.148 54.840 0.303 0.000 0.836 104 L CB 1.022 43.321 42.059 0.401 0.000 1.184 104 L HN 0.881 nan 8.230 nan 0.000 0.444 105 E N 4.322 124.649 120.200 0.211 0.000 2.266 105 E HA 0.665 5.014 4.350 -0.001 0.000 0.277 105 E C -0.066 176.459 176.600 -0.125 0.000 1.018 105 E CA -0.036 56.428 56.400 0.106 0.000 0.840 105 E CB 0.961 nan 29.700 nan 0.000 1.082 105 E HN 0.926 nan 8.360 nan 0.000 0.395 106 I N 1.110 121.422 120.570 -0.430 0.000 2.379 106 I HA 0.697 4.867 4.170 -0.001 0.000 0.290 106 I C 0.938 176.868 176.117 -0.312 0.000 1.063 106 I CA -0.450 60.381 61.300 -0.782 0.000 1.351 106 I CB -0.554 36.933 38.000 -0.855 0.000 1.410 106 I HN 0.992 nan 8.210 nan 0.000 0.505 107 K N 5.283 125.560 120.400 -0.205 0.000 2.401 107 K HA 0.665 4.984 4.320 -0.001 0.000 0.278 107 K C 0.251 176.686 176.600 -0.275 0.000 1.018 107 K CA -0.090 56.141 56.287 -0.094 0.000 0.981 107 K CB 0.439 32.934 32.500 -0.007 0.000 0.933 107 K HN 1.065 nan 8.250 nan 0.000 0.477 108 R N 0.344 120.542 120.500 -0.503 0.000 2.817 108 R HA 0.689 5.029 4.340 -0.001 0.000 0.268 108 R C -0.881 175.153 176.300 -0.443 0.000 1.027 108 R CA -0.361 55.351 56.100 -0.646 0.000 0.928 108 R CB 1.988 31.597 30.300 -1.152 0.000 1.228 108 R HN 0.867 nan 8.270 nan 0.000 0.469 109 A N 1.434 124.100 122.820 -0.256 0.000 2.445 109 A HA 0.133 4.453 4.320 -0.001 0.000 0.242 109 A C -0.644 176.968 177.584 0.046 0.000 1.075 109 A CA -0.017 51.978 52.037 -0.069 0.000 0.777 109 A CB 0.092 19.067 19.000 -0.042 0.000 1.013 109 A HN 0.602 nan 8.150 nan 0.000 0.493 110 D N 1.067 121.572 120.400 0.175 0.000 2.382 110 D HA 0.446 5.086 4.640 -0.001 0.000 0.259 110 D C 0.190 176.619 176.300 0.216 0.000 1.224 110 D CA 1.244 55.418 54.000 0.290 0.000 0.894 110 D CB 0.834 41.770 40.800 0.226 0.000 1.127 110 D HN 0.711 nan 8.370 nan 0.000 0.487 111 A N 1.830 124.810 122.820 0.267 0.000 2.374 111 A HA 0.789 5.108 4.320 -0.001 0.000 0.317 111 A C -0.364 177.296 177.584 0.127 0.000 1.094 111 A CA -0.707 51.431 52.037 0.168 0.000 0.765 111 A CB 1.534 20.617 19.000 0.140 0.000 1.268 111 A HN 0.528 nan 8.150 nan 0.000 0.438 112 A N 2.313 125.158 122.820 0.041 0.000 2.293 112 A HA 0.809 5.129 4.320 -0.001 0.000 0.302 112 A C -2.541 175.009 177.584 -0.056 0.000 1.119 112 A CA -1.689 50.295 52.037 -0.089 0.000 0.823 112 A CB 0.020 18.999 19.000 -0.035 0.000 1.097 112 A HN 0.599 nan 8.150 nan 0.000 0.491 113 P HA 0.233 nan 4.420 nan 0.000 0.281 113 P C -0.311 176.974 177.300 -0.025 0.000 1.252 113 P CA 0.118 63.199 63.100 -0.032 0.000 0.778 113 P CB 0.788 32.339 31.700 -0.248 0.000 0.895 114 T N 0.162 114.735 114.554 0.032 0.000 2.771 114 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 114 T C 0.124 174.834 174.700 0.017 0.000 0.954 114 T CA -0.648 61.461 62.100 0.015 0.000 1.045 114 T CB 0.421 69.308 68.868 0.032 0.000 0.917 114 T HN 0.106 nan 8.240 nan 0.000 0.484 115 V N 3.475 123.369 119.914 -0.033 0.000 2.439 115 V HA 0.508 4.628 4.120 -0.001 0.000 0.282 115 V C 0.280 176.307 176.094 -0.111 0.000 1.039 115 V CA -0.650 61.608 62.300 -0.070 0.000 0.913 115 V CB 1.620 33.365 31.823 -0.130 0.000 0.983 115 V HN 1.063 nan 8.190 nan 0.000 0.460 116 S N 5.136 120.744 115.700 -0.153 0.000 2.669 116 S HA 0.548 5.018 4.470 -0.001 0.000 0.315 116 S C -0.405 173.737 174.600 -0.763 0.000 1.106 116 S CA -0.290 57.660 58.200 -0.417 0.000 1.107 116 S CB 0.937 63.962 63.200 -0.292 0.000 0.990 116 S HN 0.657 nan 8.310 nan 0.000 0.471 117 I N 4.320 124.468 120.570 -0.704 0.000 2.472 117 I HA 0.660 4.829 4.170 -0.001 0.000 0.290 117 I C -1.177 174.449 176.117 -0.818 0.000 1.016 117 I CA -0.129 60.815 61.300 -0.592 0.000 1.348 117 I CB 0.403 38.222 38.000 -0.301 0.000 1.417 117 I HN 0.658 nan 8.210 nan 0.000 0.521 133 V N 2.768 122.761 119.914 0.133 0.000 2.604 133 V HA 0.795 4.914 4.120 -0.001 0.000 0.305 133 V C -0.224 175.885 176.094 0.026 0.000 1.043 133 V CA -0.812 61.550 62.300 0.103 0.000 0.888 133 V CB 1.554 33.374 31.823 -0.005 0.000 0.995 133 V HN 1.352 nan 8.190 nan 0.000 0.429 134 c N 6.004 124.630 118.600 0.042 0.000 2.397 134 c HA 0.704 5.273 4.570 -0.001 0.000 0.325 134 c C -1.051 173.084 174.090 0.075 0.000 1.201 134 c CA -0.537 55.740 56.329 -0.085 0.000 1.377 134 c CB 0.066 42.506 42.510 -0.117 0.000 2.038 134 c HN 0.679 nan 8.230 nan 0.000 0.457 135 F N 6.790 126.747 119.950 0.012 0.000 2.293 135 F HA 0.443 4.969 4.527 -0.001 0.000 0.370 135 F C 0.077 175.888 175.800 0.018 0.000 1.090 135 F CA -1.177 56.857 58.000 0.056 0.000 1.133 135 F CB 0.786 39.859 39.000 0.121 0.000 1.360 135 F HN 0.303 nan 8.300 nan 0.000 0.489 136 L N 4.551 125.901 121.223 0.212 0.000 2.395 136 L HA 0.211 4.551 4.340 -0.001 0.000 0.268 136 L C 0.136 177.176 176.870 0.283 0.000 1.223 136 L CA -0.010 54.903 54.840 0.122 0.000 1.093 136 L CB -0.969 41.069 42.059 -0.036 0.000 1.349 136 L HN 0.294 nan 8.230 nan 0.000 0.427 137 N N 3.167 122.012 118.700 0.241 0.000 2.498 137 N HA 0.230 4.969 4.740 -0.001 0.000 0.287 137 N C -0.024 175.636 175.510 0.251 0.000 1.097 137 N CA -0.301 52.885 53.050 0.228 0.000 0.973 137 N CB 0.759 39.330 38.487 0.140 0.000 1.153 137 N HN 0.344 nan 8.380 nan 0.000 0.472 138 N N 0.999 119.813 118.700 0.189 0.000 2.648 138 N HA -0.207 4.532 4.740 -0.001 0.000 0.265 138 N C -1.204 174.416 175.510 0.183 0.000 1.100 138 N CA 0.596 53.706 53.050 0.101 0.000 0.715 138 N CB -1.220 37.304 38.487 0.061 0.000 0.881 138 N HN 0.455 nan 8.380 nan 0.000 0.548 139 F N -0.766 119.251 119.950 0.111 0.000 2.561 139 F HA 0.788 5.315 4.527 -0.001 0.000 0.321 139 F C -0.695 175.283 175.800 0.298 0.000 1.065 139 F CA -1.253 56.791 58.000 0.073 0.000 0.934 139 F CB 1.312 40.231 39.000 -0.134 0.000 1.215 139 F HN 0.047 nan 8.300 nan 0.000 0.471 140 Y N 2.578 123.049 120.300 0.285 0.000 2.433 140 Y HA 0.581 5.130 4.550 -0.001 0.000 0.337 140 Y C -2.906 173.249 175.900 0.425 0.000 1.026 140 Y CA -2.296 55.983 58.100 0.299 0.000 1.037 140 Y CB 2.643 41.202 38.460 0.166 0.000 1.245 140 Y HN 0.457 nan 8.280 nan 0.000 0.443 141 P HA 0.224 nan 4.420 nan 0.000 0.293 141 P C -0.343 176.794 177.300 -0.272 0.000 1.304 141 P CA -0.367 62.270 63.100 -0.772 0.000 0.767 141 P CB 0.850 32.158 31.700 -0.653 0.000 1.247 142 K N -0.970 119.021 120.400 -0.682 0.000 2.360 142 K HA -0.086 4.233 4.320 -0.001 0.000 0.201 142 K C -0.572 175.969 176.600 -0.099 0.000 1.046 142 K CA 1.220 57.038 56.287 -0.781 0.000 0.945 142 K CB -0.997 30.670 32.500 -1.388 0.000 0.750 142 K HN 0.294 nan 8.250 nan 0.000 0.464 143 D N 1.375 121.707 120.400 -0.113 0.000 2.339 143 D HA 0.326 4.966 4.640 -0.001 0.000 0.256 143 D C -0.067 176.244 176.300 0.018 0.000 1.214 143 D CA 0.374 54.322 54.000 -0.086 0.000 0.877 143 D CB 1.012 41.714 40.800 -0.163 0.000 1.111 143 D HN 0.391 nan 8.370 nan 0.000 0.478 144 I N 0.517 121.123 120.570 0.061 0.000 3.279 144 I HA 0.721 4.890 4.170 -0.001 0.000 0.315 144 I C -1.020 175.127 176.117 0.050 0.000 1.187 144 I CA -1.008 60.312 61.300 0.032 0.000 0.953 144 I CB 2.219 40.167 38.000 -0.087 0.000 1.279 144 I HN 0.366 nan 8.210 nan 0.000 0.465 145 N N 0.773 119.481 118.700 0.012 0.000 2.371 145 N HA 0.735 5.475 4.740 -0.001 0.000 0.280 145 N C -1.973 173.531 175.510 -0.009 0.000 1.084 145 N CA -0.139 52.932 53.050 0.034 0.000 0.892 145 N CB 2.489 40.984 38.487 0.013 0.000 1.653 145 N HN 0.687 nan 8.380 nan 0.000 0.480 146 V N 0.823 120.745 119.914 0.014 0.000 2.577 146 V HA 0.528 4.647 4.120 -0.001 0.000 0.303 146 V C -0.250 175.824 176.094 -0.033 0.000 1.042 146 V CA -0.727 61.538 62.300 -0.057 0.000 0.872 146 V CB 1.813 33.601 31.823 -0.059 0.000 0.998 146 V HN 0.389 nan 8.190 nan 0.000 0.423 147 K N 2.133 122.463 120.400 -0.116 0.000 2.371 147 K HA 0.627 4.947 4.320 -0.001 0.000 0.251 147 K C -1.347 175.153 176.600 -0.167 0.000 0.934 147 K CA -0.829 55.434 56.287 -0.039 0.000 0.798 147 K CB 2.614 35.106 32.500 -0.013 0.000 1.204 147 K HN 0.695 nan 8.250 nan 0.000 0.427 148 W N 0.686 121.981 121.300 -0.008 0.000 2.485 148 W HA 0.696 5.356 4.660 -0.000 0.000 0.364 148 W C 0.689 177.205 176.519 -0.005 0.000 1.171 148 W CA 0.081 57.420 57.345 -0.010 0.000 1.304 148 W CB 0.990 30.445 29.460 -0.008 0.000 1.335 148 W HN 0.803 nan 8.180 nan 0.000 0.643 159 V N -0.860 118.987 119.914 -0.111 0.000 2.888 159 V HA 0.843 4.963 4.120 -0.001 0.000 0.309 159 V C 0.120 176.177 176.094 -0.062 0.000 1.114 159 V CA -0.504 61.711 62.300 -0.142 0.000 0.940 159 V CB 1.154 32.884 31.823 -0.155 0.000 1.021 159 V HN 1.673 nan 8.190 nan 0.000 0.426 160 L N 2.349 123.533 121.223 -0.065 0.000 2.296 160 L HA 0.873 5.213 4.340 -0.001 0.000 0.286 160 L C -0.237 176.585 176.870 -0.078 0.000 1.023 160 L CA -0.608 54.200 54.840 -0.054 0.000 0.812 160 L CB 1.090 nan 42.059 nan 0.000 1.223 160 L HN 0.764 nan 8.230 nan 0.000 0.421 161 N N 1.893 120.494 118.700 -0.166 0.000 2.392 161 N HA 0.718 5.458 4.740 -0.001 0.000 0.283 161 N C -0.639 174.439 175.510 -0.720 0.000 1.003 161 N CA -0.106 52.692 53.050 -0.420 0.000 0.892 161 N CB 1.978 40.191 38.487 -0.456 0.000 1.193 161 N HN 0.813 nan 8.380 nan 0.000 0.487 162 S N 1.547 116.814 115.700 -0.722 0.000 2.599 162 S HA 0.764 5.234 4.470 -0.001 0.000 0.287 162 S C -1.722 172.547 174.600 -0.552 0.000 1.105 162 S CA -0.646 57.243 58.200 -0.518 0.000 0.899 162 S CB 1.020 64.131 63.200 -0.148 0.000 1.100 162 S HN 0.425 nan 8.310 nan 0.000 0.482 163 W N 1.925 123.297 121.300 0.120 0.000 3.138 163 W HA 0.347 5.007 4.660 -0.001 0.000 0.331 163 W C -0.232 176.354 176.519 0.112 0.000 1.166 163 W CA -0.711 56.719 57.345 0.141 0.000 1.212 163 W CB 1.305 30.851 29.460 0.143 0.000 1.399 163 W HN 0.808 nan 8.180 nan 0.000 0.514 164 T N -1.296 113.453 114.554 0.325 0.000 2.934 164 T HA 0.303 4.653 4.350 -0.001 0.000 0.283 164 T C -0.029 174.802 174.700 0.219 0.000 1.005 164 T CA -0.496 61.722 62.100 0.196 0.000 1.041 164 T CB 1.802 70.724 68.868 0.090 0.000 1.042 164 T HN 0.097 nan 8.240 nan 0.000 0.505 165 D N 0.619 121.097 120.400 0.131 0.000 2.352 165 D HA 0.086 4.726 4.640 -0.001 0.000 0.238 165 D C 0.416 176.667 176.300 -0.081 0.000 1.286 165 D CA -0.064 53.994 54.000 0.098 0.000 0.923 165 D CB 0.286 41.118 40.800 0.055 0.000 1.146 165 D HN 0.632 nan 8.370 nan 0.000 0.471 166 Q N 0.765 120.426 119.800 -0.232 0.000 2.300 166 Q HA -0.004 4.335 4.340 -0.001 0.000 0.280 166 Q C -0.358 175.445 176.000 -0.328 0.000 1.033 166 Q CA -0.118 55.301 55.803 -0.640 0.000 0.903 166 Q CB 0.656 29.101 28.738 -0.488 0.000 1.195 166 Q HN 0.344 nan 8.270 nan 0.000 0.386 171 S N -0.544 115.043 115.700 -0.188 0.000 3.228 171 S HA -0.153 4.316 4.470 -0.001 0.000 0.282 171 S C 0.678 175.108 174.600 -0.284 0.000 1.286 171 S CA 1.729 59.774 58.200 -0.259 0.000 1.066 171 S CB -2.650 60.377 63.200 -0.290 0.000 1.277 171 S HN 1.312 nan 8.310 nan 0.000 0.661 172 T N -1.434 112.973 114.554 -0.245 0.000 2.944 172 T HA 0.753 5.103 4.350 -0.001 0.000 0.284 172 T C -0.151 174.299 174.700 -0.417 0.000 1.010 172 T CA -0.672 61.315 62.100 -0.190 0.000 1.025 172 T CB 1.185 70.011 68.868 -0.071 0.000 1.079 172 T HN 0.458 nan 8.240 nan 0.000 0.516 173 Y N -0.242 119.856 120.300 -0.337 0.000 2.496 173 Y HA 0.638 5.188 4.550 -0.001 0.000 0.331 173 Y C 0.702 176.277 175.900 -0.542 0.000 1.140 173 Y CA -0.709 57.097 58.100 -0.491 0.000 1.166 173 Y CB 2.225 40.241 38.460 -0.740 0.000 1.249 173 Y HN 0.758 nan 8.280 nan 0.000 0.479 174 S N 2.412 118.116 115.700 0.007 0.000 2.595 174 S HA 0.696 5.165 4.470 -0.001 0.000 0.281 174 S C -1.274 173.571 174.600 0.407 0.000 1.117 174 S CA -0.962 57.389 58.200 0.252 0.000 0.873 174 S CB 2.059 65.325 63.200 0.111 0.000 1.108 174 S HN 0.663 nan 8.310 nan 0.000 0.477 175 M N 2.169 122.029 119.600 0.434 0.000 2.501 175 M HA 0.641 5.120 4.480 -0.001 0.000 0.293 175 M C -1.075 175.323 176.300 0.163 0.000 1.192 175 M CA -0.361 55.092 55.300 0.254 0.000 0.886 175 M CB 1.992 34.765 32.600 0.288 0.000 1.710 175 M HN 0.724 nan 8.290 nan 0.000 0.457 176 S N 2.206 117.948 115.700 0.069 0.000 2.549 176 S HA 0.819 5.289 4.470 -0.001 0.000 0.297 176 S C -0.799 173.849 174.600 0.081 0.000 1.115 176 S CA -0.618 57.702 58.200 0.199 0.000 1.059 176 S CB 1.869 65.204 63.200 0.224 0.000 1.046 176 S HN 0.751 nan 8.310 nan 0.000 0.506 177 S N 0.897 116.710 115.700 0.189 0.000 2.619 177 S HA 0.668 5.137 4.470 -0.001 0.000 0.280 177 S C -1.366 173.429 174.600 0.325 0.000 1.150 177 S CA -0.515 57.819 58.200 0.224 0.000 0.978 177 S CB 1.400 64.787 63.200 0.310 0.000 1.041 177 S HN 0.857 nan 8.310 nan 0.000 0.485 178 T N 3.029 117.662 114.554 0.132 0.000 2.847 178 T HA 0.390 4.740 4.350 -0.001 0.000 0.291 178 T C -0.834 173.701 174.700 -0.274 0.000 0.998 178 T CA -0.442 61.646 62.100 -0.020 0.000 0.967 178 T CB 1.204 70.064 68.868 -0.013 0.000 0.954 178 T HN 0.557 nan 8.240 nan 0.000 0.441 179 L N 4.765 125.635 121.223 -0.589 0.000 2.287 179 L HA 0.540 4.880 4.340 -0.001 0.000 0.280 179 L C 0.103 176.716 176.870 -0.429 0.000 1.055 179 L CA -0.303 54.080 54.840 -0.763 0.000 0.863 179 L CB -0.458 40.707 42.059 -1.491 0.000 1.245 179 L HN 0.922 nan 8.230 nan 0.000 0.432 180 T N 4.321 118.709 114.554 -0.276 0.000 2.761 180 T HA 0.586 4.935 4.350 -0.001 0.000 0.296 180 T C -0.265 174.345 174.700 -0.149 0.000 0.934 180 T CA -0.133 61.857 62.100 -0.183 0.000 1.091 180 T CB 0.599 69.392 68.868 -0.125 0.000 0.896 180 T HN 0.555 nan 8.240 nan 0.000 0.515 181 L N 3.622 124.771 121.223 -0.123 0.000 2.482 181 L HA 0.476 4.815 4.340 -0.001 0.000 0.269 181 L C 0.831 177.687 176.870 -0.025 0.000 0.967 181 L CA -1.376 53.431 54.840 -0.055 0.000 0.851 181 L CB 1.136 43.190 42.059 -0.009 0.000 1.242 181 L HN 1.080 nan 8.230 nan 0.000 0.404 182 T N -1.138 113.411 114.554 -0.009 0.000 2.855 182 T HA 0.268 4.618 4.350 -0.001 0.000 0.322 182 T C 1.666 176.401 174.700 0.058 0.000 1.088 182 T CA 0.401 62.504 62.100 0.006 0.000 1.104 182 T CB 0.512 69.382 68.868 0.003 0.000 0.996 182 T HN 1.006 nan 8.240 nan 0.000 0.549 183 K N 0.829 121.264 120.400 0.059 0.000 2.113 183 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 183 K C 2.318 178.984 176.600 0.110 0.000 1.047 183 K CA 2.750 59.106 56.287 0.116 0.000 0.928 183 K CB -2.111 30.433 32.500 0.072 0.000 0.716 183 K HN 0.946 nan 8.250 nan 0.000 0.446 184 D N -0.105 120.331 120.400 0.059 0.000 2.077 184 D HA -0.089 4.551 4.640 -0.001 0.000 0.193 184 D C 2.412 178.731 176.300 0.031 0.000 0.989 184 D CA 3.029 57.049 54.000 0.034 0.000 0.831 184 D CB -1.025 nan 40.800 nan 0.000 0.979 184 D HN 0.723 nan 8.370 nan 0.000 0.449 185 E N -0.862 119.362 120.200 0.040 0.000 2.049 185 E HA -0.002 4.348 4.350 -0.001 0.000 0.198 185 E C 1.368 177.999 176.600 0.052 0.000 1.007 185 E CA 1.274 57.694 56.400 0.034 0.000 0.809 185 E CB -1.214 28.505 29.700 0.032 0.000 0.749 185 E HN 0.838 nan 8.360 nan 0.000 0.450 194 c N 2.513 120.854 118.600 -0.432 0.000 2.653 194 c HA 0.833 5.403 4.570 -0.001 0.000 0.291 194 c C 0.512 174.333 174.090 -0.449 0.000 1.064 194 c CA 0.701 56.578 56.329 -0.753 0.000 1.469 194 c CB -1.207 40.760 42.510 -0.906 0.000 1.861 194 c HN 1.252 nan 8.230 nan 0.000 0.434 195 E N 2.260 122.250 120.200 -0.351 0.000 2.373 195 E HA 0.665 5.014 4.350 -0.001 0.000 0.263 195 E C -0.070 176.405 176.600 -0.207 0.000 1.073 195 E CA 0.092 56.363 56.400 -0.216 0.000 0.894 195 E CB 1.469 31.085 29.700 -0.138 0.000 1.008 195 E HN 1.743 nan 8.360 nan 0.000 0.420 196 A N 1.283 124.012 122.820 -0.153 0.000 2.530 196 A HA 0.728 5.048 4.320 -0.001 0.000 0.279 196 A C 0.321 177.852 177.584 -0.089 0.000 1.109 196 A CA 0.208 52.160 52.037 -0.140 0.000 0.763 196 A CB 0.576 19.469 19.000 -0.177 0.000 1.257 196 A HN 1.355 nan 8.150 nan 0.000 0.424 197 T N 0.653 115.171 114.554 -0.060 0.000 2.856 197 T HA 0.644 4.993 4.350 -0.001 0.000 0.292 197 T C -0.314 174.395 174.700 0.016 0.000 0.980 197 T CA 0.100 62.186 62.100 -0.023 0.000 1.091 197 T CB 0.169 nan 68.868 nan 0.000 0.936 197 T HN 1.124 nan 8.240 nan 0.000 0.503 198 H N 0.639 119.659 119.070 -0.084 0.000 3.064 198 H HA 0.576 5.131 4.556 -0.001 0.000 0.352 198 H C 0.444 175.751 175.328 -0.035 0.000 1.260 198 H CA -0.040 55.962 56.048 -0.077 0.000 1.160 198 H CB 1.098 30.795 29.762 -0.109 0.000 1.879 198 H HN 0.590 nan 8.280 nan 0.000 0.544 199 K N 1.606 121.691 120.400 -0.525 0.000 2.878 199 K HA 0.089 4.409 4.320 -0.001 0.000 0.242 199 K C 0.488 177.073 176.600 -0.025 0.000 0.985 199 K CA 1.192 57.331 56.287 -0.246 0.000 1.168 199 K CB -1.164 nan 32.500 nan 0.000 0.993 199 K HN 0.669 nan 8.250 nan 0.000 0.476 200 T N -1.209 113.451 114.554 0.176 0.000 3.044 200 T HA 0.116 4.465 4.350 -0.001 0.000 0.237 200 T C 0.928 175.681 174.700 0.089 0.000 1.001 200 T CA 0.939 63.144 62.100 0.175 0.000 1.160 200 T CB 0.308 69.316 68.868 0.233 0.000 0.889 200 T HN 0.512 nan 8.240 nan 0.000 0.442 201 S N 0.796 116.543 115.700 0.079 0.000 2.600 201 S HA 0.408 4.877 4.470 -0.001 0.000 0.300 201 S C 1.346 175.959 174.600 0.021 0.000 1.087 201 S CA -0.095 58.128 58.200 0.038 0.000 0.965 201 S CB 1.720 64.937 63.200 0.029 0.000 1.089 201 S HN 0.368 nan 8.310 nan 0.000 0.496 202 T N 0.565 115.124 114.554 0.009 0.000 2.942 202 T HA 0.251 4.600 4.350 -0.001 0.000 0.265 202 T C 1.097 175.794 174.700 -0.005 0.000 1.062 202 T CA 0.927 63.026 62.100 -0.001 0.000 1.139 202 T CB -0.862 68.005 68.868 -0.002 0.000 0.883 202 T HN 0.885 nan 8.240 nan 0.000 0.468 203 S N 2.452 118.149 115.700 -0.005 0.000 2.652 203 S HA 0.764 5.233 4.470 -0.001 0.000 0.270 203 S C -0.941 173.649 174.600 -0.017 0.000 1.243 203 S CA -1.076 57.117 58.200 -0.012 0.000 0.999 203 S CB -0.196 nan 63.200 nan 0.000 0.973 203 S HN 0.526 nan 8.310 nan 0.000 0.544 204 P HA 0.766 nan 4.420 nan 0.000 0.272 204 P C 0.140 177.410 177.300 -0.051 0.000 1.254 204 P CA 1.676 64.750 63.100 -0.044 0.000 0.795 204 P CB -0.496 nan 31.700 nan 0.000 1.022 205 I N 0.000 120.526 120.570 -0.073 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 205 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 205 I CB 0.000 nan 38.000 nan 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494