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 1qlr_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScGASQSVS NYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASSRATGIPD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGSSPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.012 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 I N 1.664 122.238 120.570 0.007 0.000 2.496 2 I HA 0.190 4.361 4.170 0.000 0.000 0.285 2 I C -0.072 176.054 176.117 0.014 0.000 1.080 2 I CA -0.722 60.583 61.300 0.008 0.000 1.404 2 I CB 1.221 39.218 38.000 -0.004 0.000 1.403 2 I HN 0.283 nan 8.210 nan 0.000 0.539 3 V N 7.629 127.557 119.914 0.023 0.000 2.532 3 V HA 0.425 4.545 4.120 0.000 0.000 0.295 3 V C 0.054 176.169 176.094 0.037 0.000 1.041 3 V CA -0.585 61.735 62.300 0.033 0.000 0.926 3 V CB 1.697 33.542 31.823 0.036 0.000 0.992 3 V HN 0.451 nan 8.190 nan 0.000 0.457 4 L N 3.831 125.081 121.223 0.044 0.000 2.362 4 L HA 0.665 5.005 4.340 0.000 0.000 0.275 4 L C -0.113 176.796 176.870 0.065 0.000 0.998 4 L CA -0.298 54.568 54.840 0.044 0.000 0.820 4 L CB 2.275 44.343 42.059 0.015 0.000 1.270 4 L HN 0.743 nan 8.230 nan 0.000 0.415 5 T N 1.478 116.076 114.554 0.072 0.000 2.812 5 T HA 0.454 4.804 4.350 0.000 0.000 0.282 5 T C -0.711 174.046 174.700 0.095 0.000 0.990 5 T CA -0.564 61.584 62.100 0.080 0.000 0.960 5 T CB 1.384 70.293 68.868 0.068 0.000 0.948 5 T HN 0.597 nan 8.240 nan 0.000 0.438 6 Q N 2.584 122.448 119.800 0.106 0.000 2.256 6 Q HA 0.656 4.996 4.340 0.000 0.000 0.257 6 Q C -0.579 175.493 176.000 0.120 0.000 0.936 6 Q CA -0.839 55.043 55.803 0.131 0.000 0.903 6 Q CB 1.976 30.800 28.738 0.145 0.000 1.263 6 Q HN 0.930 nan 8.270 nan 0.000 0.440 7 S N 1.181 116.956 115.700 0.124 0.000 2.579 7 S HA 0.699 5.169 4.470 0.000 0.000 0.272 7 S C -2.743 171.912 174.600 0.091 0.000 1.141 7 S CA -1.318 56.939 58.200 0.095 0.000 0.843 7 S CB 1.701 64.947 63.200 0.076 0.000 1.122 7 S HN 0.341 nan 8.310 nan 0.000 0.468 8 P HA 0.371 nan 4.420 nan 0.000 0.288 8 P C 0.689 178.035 177.300 0.076 0.000 1.291 8 P CA -0.164 62.976 63.100 0.067 0.000 0.766 8 P CB 0.259 31.994 31.700 0.057 0.000 1.242 9 A N -1.006 121.855 122.820 0.069 0.000 1.984 9 A HA 0.158 4.478 4.320 0.000 0.000 0.214 9 A C 0.862 178.492 177.584 0.076 0.000 1.173 9 A CA 1.240 53.319 52.037 0.069 0.000 0.673 9 A CB -0.688 18.347 19.000 0.059 0.000 0.830 9 A HN 0.576 nan 8.150 nan 0.000 0.453 10 T N -0.187 114.413 114.554 0.077 0.000 2.893 10 T HA 0.594 4.944 4.350 0.000 0.000 0.293 10 T C -1.166 173.593 174.700 0.098 0.000 1.027 10 T CA -0.282 61.875 62.100 0.095 0.000 0.988 10 T CB 1.637 70.561 68.868 0.092 0.000 1.043 10 T HN 0.142 nan 8.240 nan 0.000 0.461 11 L N 2.588 123.883 121.223 0.120 0.000 2.372 11 L HA 0.499 4.839 4.340 0.000 0.000 0.274 11 L C -0.549 176.417 176.870 0.161 0.000 0.988 11 L CA -0.637 54.271 54.840 0.113 0.000 0.833 11 L CB 1.769 43.879 42.059 0.085 0.000 1.236 11 L HN 0.664 nan 8.230 nan 0.000 0.410 12 S N 5.768 121.563 115.700 0.157 0.000 2.448 12 S HA 0.656 5.126 4.470 0.000 0.000 0.320 12 S C -0.259 174.443 174.600 0.170 0.000 1.071 12 S CA -0.562 57.758 58.200 0.199 0.000 1.113 12 S CB 1.155 64.494 63.200 0.231 0.000 0.972 12 S HN 0.399 nan 8.310 nan 0.000 0.465 13 L N 1.271 122.622 121.223 0.214 0.000 2.235 13 L HA 0.654 4.994 4.340 0.000 0.000 0.260 13 L C 0.195 177.186 176.870 0.201 0.000 1.025 13 L CA -0.852 54.096 54.840 0.179 0.000 0.836 13 L CB 1.993 44.142 42.059 0.149 0.000 1.395 13 L HN 0.450 nan 8.230 nan 0.000 0.443 14 S N -0.350 115.439 115.700 0.149 0.000 2.621 14 S HA 0.515 4.986 4.470 0.000 0.000 0.302 14 S C -2.547 172.180 174.600 0.212 0.000 1.093 14 S CA -1.165 57.114 58.200 0.131 0.000 1.017 14 S CB 1.921 65.150 63.200 0.048 0.000 1.077 14 S HN 0.283 nan 8.310 nan 0.000 0.517 15 P HA 0.163 nan 4.420 nan 0.000 0.264 15 P C 0.859 178.218 177.300 0.098 0.000 1.183 15 P CA 1.140 64.374 63.100 0.222 0.000 0.763 15 P CB 0.138 31.923 31.700 0.142 0.000 0.807 16 G N 1.531 110.363 108.800 0.053 0.000 2.268 16 G HA2 -0.215 3.745 3.960 0.000 0.000 0.240 16 G HA3 -0.215 3.745 3.960 0.000 0.000 0.240 16 G C 0.254 175.147 174.900 -0.012 0.000 1.010 16 G CA -0.205 44.900 45.100 0.008 0.000 0.618 16 G HN 0.548 nan 8.290 nan 0.000 0.516 17 E N 0.117 120.317 120.200 0.001 0.000 2.622 17 E HA 0.497 4.847 4.350 0.000 0.000 0.255 17 E C 0.476 177.040 176.600 -0.061 0.000 1.313 17 E CA -0.687 55.703 56.400 -0.017 0.000 1.011 17 E CB 0.797 30.503 29.700 0.009 0.000 1.173 17 E HN 0.364 nan 8.360 nan 0.000 0.601 18 R N -0.075 120.385 120.500 -0.067 0.000 2.460 18 R HA 0.551 4.891 4.340 0.000 0.000 0.303 18 R C -1.501 174.734 176.300 -0.110 0.000 0.968 18 R CA -0.335 55.702 56.100 -0.104 0.000 0.889 18 R CB 1.302 31.549 30.300 -0.087 0.000 1.123 18 R HN 0.483 nan 8.270 nan 0.000 0.455 19 A N 2.237 124.958 122.820 -0.164 0.000 2.350 19 A HA 0.515 4.835 4.320 0.000 0.000 0.324 19 A C -0.846 176.632 177.584 -0.178 0.000 1.118 19 A CA -0.599 51.339 52.037 -0.164 0.000 0.783 19 A CB 1.887 20.756 19.000 -0.219 0.000 1.236 19 A HN 0.709 nan 8.150 nan 0.000 0.457 20 T N 2.642 117.115 114.554 -0.134 0.000 2.937 20 T HA 0.610 4.960 4.350 0.000 0.000 0.297 20 T C -1.050 173.594 174.700 -0.094 0.000 0.991 20 T CA -0.524 61.500 62.100 -0.127 0.000 0.990 20 T CB 0.057 68.873 68.868 -0.087 0.000 0.991 20 T HN 0.585 nan 8.240 nan 0.000 0.440 21 L N 3.266 124.419 121.223 -0.118 0.000 2.365 21 L HA 0.689 5.029 4.340 0.000 0.000 0.273 21 L C 0.145 177.089 176.870 0.123 0.000 1.000 21 L CA -1.151 53.676 54.840 -0.021 0.000 0.819 21 L CB 2.106 44.117 42.059 -0.080 0.000 1.284 21 L HN 0.561 nan 8.230 nan 0.000 0.418 22 S N 0.730 116.549 115.700 0.199 0.000 2.608 22 S HA 0.518 4.988 4.470 0.000 0.000 0.291 22 S C -0.624 174.186 174.600 0.349 0.000 1.146 22 S CA -0.531 57.830 58.200 0.269 0.000 1.043 22 S CB 1.923 65.219 63.200 0.160 0.000 1.037 22 S HN 0.750 nan 8.310 nan 0.000 0.520 23 c N 2.757 121.558 118.600 0.335 0.000 2.660 23 c HA 0.710 5.280 4.570 0.000 0.000 0.336 23 c C 0.389 174.608 174.090 0.215 0.000 1.058 23 c CA -0.459 55.997 56.329 0.211 0.000 1.368 23 c CB -0.905 41.611 42.510 0.011 0.000 1.884 23 c HN 0.971 nan 8.230 nan 0.000 0.454 24 G N 4.157 113.048 108.800 0.151 0.000 2.338 24 G HA2 0.647 4.607 3.960 0.000 0.000 0.298 24 G HA3 0.647 4.607 3.960 0.000 0.000 0.298 24 G C 0.043 175.018 174.900 0.126 0.000 1.140 24 G CA 0.315 45.496 45.100 0.135 0.000 0.860 24 G HN 1.398 nan 8.290 nan 0.000 0.470 25 A N 1.491 124.400 122.820 0.148 0.000 2.269 25 A HA 0.670 4.991 4.320 0.000 0.000 0.319 25 A C 1.313 178.940 177.584 0.071 0.000 1.110 25 A CA 0.131 52.232 52.037 0.107 0.000 0.847 25 A CB 1.147 20.236 19.000 0.149 0.000 1.161 25 A HN 1.324 nan 8.150 nan 0.000 0.497 26 S N -0.710 115.020 115.700 0.050 0.000 2.540 26 S HA 0.269 4.739 4.470 0.000 0.000 0.218 26 S C 0.426 175.045 174.600 0.031 0.000 0.977 26 S CA 0.008 58.230 58.200 0.037 0.000 0.918 26 S CB -0.053 63.166 63.200 0.031 0.000 0.806 26 S HN 0.696 nan 8.310 nan 0.000 0.496 27 Q N 0.872 120.694 119.800 0.035 0.000 2.553 27 Q HA 0.495 4.835 4.340 0.000 0.000 0.293 27 Q C -1.180 174.846 176.000 0.043 0.000 1.038 27 Q CA -0.749 55.071 55.803 0.028 0.000 0.777 27 Q CB 2.308 31.057 28.738 0.019 0.000 1.487 27 Q HN 0.428 nan 8.270 nan 0.000 0.426 28 S N -0.454 115.266 115.700 0.033 0.000 2.610 28 S HA 0.579 5.049 4.470 0.000 0.000 0.273 28 S C 0.180 174.811 174.600 0.053 0.000 1.274 28 S CA -0.610 57.623 58.200 0.055 0.000 1.023 28 S CB 1.006 64.221 63.200 0.025 0.000 0.962 28 S HN 0.377 nan 8.310 nan 0.000 0.523 29 V N 1.426 121.401 119.914 0.102 0.000 5.444 29 V HA 0.226 4.346 4.120 0.000 0.000 0.274 29 V C 1.338 177.424 176.094 -0.014 0.000 1.471 29 V CA -0.097 62.221 62.300 0.030 0.000 0.701 29 V CB -0.229 31.595 31.823 0.002 0.000 1.362 29 V HN 1.099 nan 8.190 nan 0.000 0.406 30 S N 1.675 117.187 115.700 -0.314 0.000 2.877 30 S HA -0.284 4.186 4.470 0.000 0.000 0.374 30 S C 0.711 175.185 174.600 -0.210 0.000 0.755 30 S CA 1.168 59.139 58.200 -0.382 0.000 1.176 30 S CB -1.371 61.333 63.200 -0.827 0.000 0.711 30 S HN 0.758 nan 8.310 nan 0.000 0.417 31 N N -1.519 117.156 118.700 -0.043 0.000 2.741 31 N HA -0.166 4.575 4.740 0.000 0.000 0.250 31 N C -0.903 174.648 175.510 0.069 0.000 1.115 31 N CA 0.702 53.817 53.050 0.108 0.000 0.724 31 N CB -1.763 36.820 38.487 0.160 0.000 1.090 31 N HN 0.520 nan 8.380 nan 0.000 0.558 32 Y N 0.382 120.460 120.300 -0.370 0.000 2.758 32 Y HA 0.358 4.908 4.550 0.000 0.000 0.351 32 Y C 0.637 175.854 175.900 -1.138 0.000 1.214 32 Y CA -0.397 57.168 58.100 -0.892 0.000 1.983 32 Y CB -0.483 37.419 38.460 -0.930 0.000 2.062 32 Y HN 0.219 nan 8.280 nan 0.000 0.416 33 L N 1.041 121.950 121.223 -0.523 0.000 2.381 33 L HA 0.899 5.239 4.340 0.000 0.000 0.268 33 L C -0.750 176.055 176.870 -0.108 0.000 0.997 33 L CA -0.465 54.094 54.840 -0.467 0.000 0.818 33 L CB 1.711 43.250 42.059 -0.866 0.000 1.310 33 L HN 0.244 nan 8.230 nan 0.000 0.416 34 A N 2.874 125.656 122.820 -0.064 0.000 2.435 34 A HA 0.858 5.178 4.320 0.000 0.000 0.296 34 A C -2.206 175.292 177.584 -0.143 0.000 1.147 34 A CA -0.485 51.542 52.037 -0.017 0.000 0.775 34 A CB 1.015 20.018 19.000 0.004 0.000 1.340 34 A HN 0.689 nan 8.150 nan 0.000 0.427 35 W N -0.491 120.744 121.300 -0.108 0.000 2.785 35 W HA 0.677 5.338 4.660 0.000 0.000 0.333 35 W C -1.357 175.096 176.519 -0.109 0.000 1.062 35 W CA 0.059 57.419 57.345 0.025 0.000 1.233 35 W CB 1.524 31.041 29.460 0.095 0.000 1.413 35 W HN 0.601 nan 8.180 nan 0.000 0.489 36 Y N 0.874 121.446 120.300 0.453 0.000 2.524 36 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 36 Y C 0.083 176.124 175.900 0.234 0.000 1.012 36 Y CA -1.446 56.834 58.100 0.300 0.000 1.068 36 Y CB 1.921 40.542 38.460 0.268 0.000 1.249 36 Y HN 0.323 nan 8.280 nan 0.000 0.468 37 Q N 1.799 121.712 119.800 0.189 0.000 2.266 37 Q HA 0.482 4.822 4.340 0.000 0.000 0.261 37 Q C -1.497 174.482 176.000 -0.034 0.000 0.985 37 Q CA -0.878 54.843 55.803 -0.137 0.000 0.873 37 Q CB 1.872 30.478 28.738 -0.220 0.000 1.306 37 Q HN 0.788 nan 8.270 nan 0.000 0.447 38 Q N 2.512 122.253 119.800 -0.098 0.000 2.271 38 Q HA 0.391 4.731 4.340 0.000 0.000 0.268 38 Q C -1.835 174.154 176.000 -0.020 0.000 1.021 38 Q CA -0.554 55.261 55.803 0.020 0.000 0.802 38 Q CB 1.786 30.619 28.738 0.159 0.000 1.282 38 Q HN 0.498 nan 8.270 nan 0.000 0.431 39 K N 3.551 123.951 120.400 -0.000 0.000 2.203 39 K HA 0.531 4.851 4.320 0.000 0.000 0.251 39 K C -2.540 174.074 176.600 0.024 0.000 0.944 39 K CA -2.215 54.080 56.287 0.014 0.000 0.829 39 K CB 1.545 34.053 32.500 0.014 0.000 1.125 39 K HN 0.398 nan 8.250 nan 0.000 0.430 40 P HA -0.029 nan 4.420 nan 0.000 0.260 40 P C 0.286 177.596 177.300 0.017 0.000 1.185 40 P CA 0.849 63.967 63.100 0.029 0.000 0.763 40 P CB 0.339 32.060 31.700 0.035 0.000 0.776 41 G N 1.685 110.492 108.800 0.010 0.000 2.143 41 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 41 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 41 G C -0.081 174.816 174.900 -0.005 0.000 0.991 41 G CA -0.291 44.810 45.100 0.001 0.000 0.689 41 G HN 0.578 nan 8.290 nan 0.000 0.522 42 Q N -0.732 119.065 119.800 -0.004 0.000 2.458 42 Q HA 0.753 5.093 4.340 0.000 0.000 0.282 42 Q C 0.218 176.206 176.000 -0.020 0.000 1.106 42 Q CA -0.297 55.501 55.803 -0.008 0.000 0.814 42 Q CB 2.087 30.826 28.738 0.000 0.000 1.425 42 Q HN 0.765 nan 8.270 nan 0.000 0.437 43 A N 1.654 124.460 122.820 -0.023 0.000 2.332 43 A HA 0.551 4.871 4.320 0.000 0.000 0.258 43 A C -2.168 175.404 177.584 -0.021 0.000 1.087 43 A CA -0.991 51.023 52.037 -0.040 0.000 0.802 43 A CB -0.572 18.407 19.000 -0.036 0.000 1.042 43 A HN 0.376 nan 8.150 nan 0.000 0.489 44 P HA 0.254 nan 4.420 nan 0.000 0.271 44 P C -0.508 176.858 177.300 0.110 0.000 1.216 44 P CA -0.098 63.015 63.100 0.021 0.000 0.776 44 P CB 0.441 32.070 31.700 -0.118 0.000 0.881 45 R N 3.255 123.853 120.500 0.162 0.000 2.393 45 R HA 0.384 4.724 4.340 0.000 0.000 0.310 45 R C -0.484 175.931 176.300 0.193 0.000 0.968 45 R CA -0.859 55.327 56.100 0.143 0.000 0.867 45 R CB 0.645 30.974 30.300 0.049 0.000 1.124 45 R HN 0.507 nan 8.270 nan 0.000 0.450 46 L N 6.628 127.931 121.223 0.133 0.000 2.462 46 L HA 0.019 4.359 4.340 0.000 0.000 0.272 46 L C 0.329 177.144 176.870 -0.091 0.000 1.166 46 L CA 0.420 55.209 54.840 -0.085 0.000 0.880 46 L CB 0.708 42.718 42.059 -0.081 0.000 1.142 46 L HN 0.871 nan 8.230 nan 0.000 0.473 47 L N 5.545 126.702 121.223 -0.110 0.000 2.435 47 L HA 0.264 4.604 4.340 0.000 0.000 0.195 47 L C 0.108 176.976 176.870 -0.004 0.000 1.072 47 L CA 0.134 54.915 54.840 -0.098 0.000 0.833 47 L CB 0.322 42.283 42.059 -0.163 0.000 1.081 47 L HN 0.451 nan 8.230 nan 0.000 0.485 48 I N -0.028 120.583 120.570 0.067 0.000 2.545 48 I HA 0.327 4.498 4.170 0.000 0.000 0.292 48 I C -1.085 175.124 176.117 0.153 0.000 1.040 48 I CA -0.656 60.719 61.300 0.125 0.000 1.068 48 I CB 1.773 39.897 38.000 0.206 0.000 1.251 48 I HN 0.026 nan 8.210 nan 0.000 0.424 49 Y N 1.465 121.794 120.300 0.048 0.000 2.576 49 Y HA 0.580 5.130 4.550 0.000 0.000 0.346 49 Y C -0.325 175.645 175.900 0.116 0.000 1.018 49 Y CA -1.704 56.426 58.100 0.050 0.000 1.050 49 Y CB 0.898 39.332 38.460 -0.044 0.000 1.280 49 Y HN 0.575 nan 8.280 nan 0.000 0.474 50 D N 1.519 122.002 120.400 0.139 0.000 2.699 50 D HA -0.200 4.440 4.640 0.000 0.000 0.239 50 D C 1.169 177.498 176.300 0.049 0.000 1.136 50 D CA 1.678 55.743 54.000 0.109 0.000 0.668 50 D CB -1.305 39.540 40.800 0.075 0.000 1.060 50 D HN 1.547 nan 8.370 nan 0.000 0.429 51 A N -1.258 121.605 122.820 0.072 0.000 3.976 51 A HA -0.397 3.923 4.320 0.000 0.000 0.246 51 A C 1.807 179.487 177.584 0.160 0.000 0.591 51 A CA 3.435 55.568 52.037 0.160 0.000 1.143 51 A CB -1.735 17.418 19.000 0.256 0.000 1.238 51 A HN 1.373 nan 8.150 nan 0.000 0.666 52 S N -2.562 113.164 115.700 0.044 0.000 2.820 52 S HA 0.505 4.975 4.470 0.000 0.000 0.265 52 S C 0.314 174.872 174.600 -0.071 0.000 1.043 52 S CA 0.871 59.083 58.200 0.019 0.000 1.245 52 S CB 0.008 63.229 63.200 0.035 0.000 1.187 52 S HN 0.985 nan 8.310 nan 0.000 0.673 53 S N 2.126 117.689 115.700 -0.229 0.000 2.601 53 S HA 0.477 4.947 4.470 0.000 0.000 0.271 53 S C -0.100 174.376 174.600 -0.207 0.000 1.305 53 S CA -0.566 57.452 58.200 -0.302 0.000 1.022 53 S CB 0.920 63.702 63.200 -0.695 0.000 0.940 53 S HN 0.381 nan 8.310 nan 0.000 0.525 54 R N 0.814 121.303 120.500 -0.017 0.000 2.407 54 R HA 0.575 4.915 4.340 0.000 0.000 0.303 54 R C -0.200 176.216 176.300 0.194 0.000 0.981 54 R CA -0.492 55.658 56.100 0.083 0.000 0.905 54 R CB 1.034 31.372 30.300 0.064 0.000 1.099 54 R HN 0.763 nan 8.270 nan 0.000 0.459 55 A N 2.196 125.118 122.820 0.170 0.000 2.351 55 A HA 0.249 4.569 4.320 0.000 0.000 0.257 55 A C 0.050 177.670 177.584 0.059 0.000 1.087 55 A CA -0.418 51.693 52.037 0.124 0.000 0.798 55 A CB 0.322 19.351 19.000 0.048 0.000 1.033 55 A HN 0.802 nan 8.150 nan 0.000 0.488 56 T N -0.064 114.508 114.554 0.029 0.000 2.937 56 T HA 0.406 4.757 4.350 0.000 0.000 0.316 56 T C 1.425 176.134 174.700 0.016 0.000 1.079 56 T CA 0.542 62.656 62.100 0.023 0.000 1.131 56 T CB 0.553 69.426 68.868 0.009 0.000 1.000 56 T HN 2.292 nan 8.240 nan 0.000 0.549 57 G N 1.116 109.929 108.800 0.022 0.000 2.184 57 G HA2 -0.214 3.747 3.960 0.000 0.000 0.264 57 G HA3 -0.214 3.747 3.960 0.000 0.000 0.264 57 G C 0.148 175.064 174.900 0.028 0.000 0.975 57 G CA -0.102 45.011 45.100 0.022 0.000 0.642 57 G HN 0.741 nan 8.290 nan 0.000 0.536 58 I N 2.200 122.788 120.570 0.031 0.000 2.342 58 I HA 0.306 4.476 4.170 0.000 0.000 0.291 58 I C -1.741 174.439 176.117 0.104 0.000 1.010 58 I CA -2.736 58.585 61.300 0.035 0.000 1.308 58 I CB 0.640 38.627 38.000 -0.022 0.000 1.400 58 I HN -0.126 nan 8.210 nan 0.000 0.488 59 P HA 0.043 nan 4.420 nan 0.000 0.266 59 P C 0.419 177.832 177.300 0.189 0.000 1.195 59 P CA -0.091 63.114 63.100 0.176 0.000 0.768 59 P CB 0.459 32.280 31.700 0.202 0.000 0.838 60 D N 3.164 123.623 120.400 0.098 0.000 2.358 60 D HA -0.125 4.515 4.640 0.000 0.000 0.241 60 D C 0.953 177.264 176.300 0.018 0.000 1.094 60 D CA 0.178 54.218 54.000 0.067 0.000 0.907 60 D CB -0.096 40.725 40.800 0.036 0.000 0.893 60 D HN 0.517 nan 8.370 nan 0.000 0.528 61 R N -0.133 120.349 120.500 -0.030 0.000 2.307 61 R HA 0.072 4.412 4.340 0.000 0.000 0.199 61 R C -0.083 176.030 176.300 -0.313 0.000 1.000 61 R CA -0.068 55.918 56.100 -0.189 0.000 1.023 61 R CB -0.374 29.755 30.300 -0.285 0.000 0.908 61 R HN -0.025 nan 8.270 nan 0.000 0.473 62 F N 1.959 121.868 119.950 -0.068 0.000 2.408 62 F HA 0.339 4.866 4.527 0.000 0.000 0.344 62 F C 0.443 176.184 175.800 -0.099 0.000 1.112 62 F CA -0.381 57.559 58.000 -0.101 0.000 1.096 62 F CB 1.767 40.721 39.000 -0.076 0.000 1.129 62 F HN 0.061 nan 8.300 nan 0.000 0.486 63 S N 1.609 117.316 115.700 0.013 0.000 2.537 63 S HA 0.892 5.362 4.470 0.000 0.000 0.270 63 S C -0.851 173.709 174.600 -0.067 0.000 1.142 63 S CA -0.769 57.424 58.200 -0.011 0.000 0.870 63 S CB 1.716 64.903 63.200 -0.021 0.000 1.112 63 S HN 0.965 nan 8.310 nan 0.000 0.466 64 G N 0.610 109.396 108.800 -0.023 0.000 2.542 64 G HA2 0.715 4.675 3.960 0.000 0.000 0.311 64 G HA3 0.715 4.675 3.960 0.000 0.000 0.311 64 G C -0.619 174.334 174.900 0.089 0.000 1.298 64 G CA -0.329 44.775 45.100 0.007 0.000 0.973 64 G HN 1.552 nan 8.290 nan 0.000 0.487 65 S N 0.208 115.983 115.700 0.126 0.000 2.685 65 S HA 0.989 5.459 4.470 0.000 0.000 0.282 65 S C 0.065 174.777 174.600 0.187 0.000 1.159 65 S CA 0.154 58.432 58.200 0.130 0.000 0.833 65 S CB 1.901 65.132 63.200 0.051 0.000 1.151 65 S HN 2.556 nan 8.310 nan 0.000 0.485 66 G N -0.078 108.778 108.800 0.093 0.000 2.334 66 G HA2 0.487 4.447 3.960 0.000 0.000 0.315 66 G HA3 0.487 4.447 3.960 0.000 0.000 0.315 66 G C -0.595 174.211 174.900 -0.156 0.000 1.284 66 G CA 0.335 45.378 45.100 -0.095 0.000 0.985 66 G HN 2.513 nan 8.290 nan 0.000 0.504 67 S N -1.916 113.447 115.700 -0.561 0.000 2.683 67 S HA 0.809 5.279 4.470 0.000 0.000 0.278 67 S C 0.973 175.257 174.600 -0.528 0.000 1.059 67 S CA 0.820 58.798 58.200 -0.370 0.000 0.847 67 S CB 1.022 64.174 63.200 -0.079 0.000 1.078 67 S HN 3.234 nan 8.310 nan 0.000 0.456 68 G N 1.595 110.281 108.800 -0.191 0.000 3.487 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.295 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.295 68 G C 0.825 175.702 174.900 -0.037 0.000 1.454 68 G CA 1.450 46.486 45.100 -0.107 0.000 1.039 68 G HN 2.405 nan 8.290 nan 0.000 0.624 69 T N -2.746 111.715 114.554 -0.154 0.000 3.087 69 T HA 0.426 4.776 4.350 0.000 0.000 0.283 69 T C -0.220 174.452 174.700 -0.047 0.000 0.956 69 T CA 0.991 63.100 62.100 0.014 0.000 0.894 69 T CB 0.795 69.672 68.868 0.015 0.000 1.160 69 T HN 0.489 nan 8.240 nan 0.000 0.532 70 D N 1.016 121.201 120.400 -0.359 0.000 2.505 70 D HA 0.471 5.111 4.640 0.000 0.000 0.250 70 D C -1.506 174.493 176.300 -0.501 0.000 1.164 70 D CA -0.233 53.623 54.000 -0.240 0.000 0.870 70 D CB 1.447 42.171 40.800 -0.126 0.000 1.160 70 D HN 0.222 nan 8.370 nan 0.000 0.549 71 F N 0.528 120.540 119.950 0.104 0.000 2.546 71 F HA 0.465 4.992 4.527 0.000 0.000 0.320 71 F C 0.765 176.739 175.800 0.290 0.000 1.076 71 F CA -0.658 57.447 58.000 0.175 0.000 0.928 71 F CB 2.451 41.553 39.000 0.170 0.000 1.189 71 F HN -0.007 nan 8.300 nan 0.000 0.465 72 T N 2.336 117.171 114.554 0.468 0.000 2.883 72 T HA 0.723 5.073 4.350 0.000 0.000 0.301 72 T C -2.148 172.612 174.700 0.100 0.000 1.158 72 T CA -0.622 61.663 62.100 0.308 0.000 1.007 72 T CB 1.541 70.483 68.868 0.124 0.000 1.186 72 T HN 0.623 nan 8.240 nan 0.000 0.499 73 L N 2.711 123.757 121.223 -0.294 0.000 2.385 73 L HA 0.816 5.156 4.340 0.000 0.000 0.273 73 L C -0.668 175.954 176.870 -0.413 0.000 0.990 73 L CA 0.060 54.498 54.840 -0.671 0.000 0.821 73 L CB 2.276 43.390 42.059 -1.575 0.000 1.279 73 L HN 0.816 nan 8.230 nan 0.000 0.412 74 T N 6.068 120.440 114.554 -0.303 0.000 2.829 74 T HA 0.642 4.992 4.350 0.000 0.000 0.280 74 T C -0.394 174.133 174.700 -0.289 0.000 0.999 74 T CA -0.120 61.833 62.100 -0.245 0.000 0.983 74 T CB 1.177 69.947 68.868 -0.164 0.000 0.968 74 T HN 0.449 nan 8.240 nan 0.000 0.446 75 I N 2.750 123.116 120.570 -0.340 0.000 2.437 75 I HA 0.190 4.360 4.170 0.000 0.000 0.279 75 I C 1.419 177.326 176.117 -0.350 0.000 1.028 75 I CA -0.594 60.413 61.300 -0.488 0.000 1.142 75 I CB 1.680 39.322 38.000 -0.597 0.000 1.266 75 I HN 0.767 nan 8.210 nan 0.000 0.461 76 S N 4.968 120.495 115.700 -0.289 0.000 2.474 76 S HA -0.020 4.451 4.470 0.000 0.000 0.235 76 S C 1.041 175.535 174.600 -0.177 0.000 0.997 76 S CA 0.625 58.707 58.200 -0.196 0.000 0.949 76 S CB 0.056 63.167 63.200 -0.148 0.000 0.766 76 S HN 0.699 nan 8.310 nan 0.000 0.517 77 R N 0.646 121.018 120.500 -0.213 0.000 2.921 77 R HA 0.275 4.615 4.340 0.000 0.000 0.269 77 R C -1.550 174.645 176.300 -0.175 0.000 1.696 77 R CA -0.702 55.307 56.100 -0.152 0.000 1.161 77 R CB 0.429 30.663 30.300 -0.110 0.000 1.337 77 R HN 0.180 nan 8.270 nan 0.000 0.496 78 L N 3.147 124.266 121.223 -0.174 0.000 2.601 78 L HA 0.014 4.354 4.340 0.000 0.000 0.277 78 L C 0.606 177.421 176.870 -0.092 0.000 1.219 78 L CA 1.201 55.908 54.840 -0.221 0.000 0.915 78 L CB 0.246 42.154 42.059 -0.252 0.000 1.160 78 L HN 0.604 nan 8.230 nan 0.000 0.494 79 E N 5.867 126.005 120.200 -0.103 0.000 2.232 79 E HA 0.411 4.761 4.350 0.000 0.000 0.264 79 E C -1.714 174.971 176.600 0.142 0.000 0.973 79 E CA -1.544 54.872 56.400 0.026 0.000 0.849 79 E CB 1.481 31.180 29.700 -0.002 0.000 1.198 79 E HN 0.286 nan 8.360 nan 0.000 0.407 80 P HA -0.185 nan 4.420 nan 0.000 0.216 80 P C 0.656 178.140 177.300 0.307 0.000 1.150 80 P CA 1.201 64.488 63.100 0.311 0.000 0.837 80 P CB 0.087 31.879 31.700 0.154 0.000 0.786 81 E N -0.237 120.075 120.200 0.186 0.000 2.409 81 E HA -0.168 4.182 4.350 0.000 0.000 0.198 81 E C 0.725 177.433 176.600 0.181 0.000 1.024 81 E CA 0.985 57.486 56.400 0.168 0.000 0.861 81 E CB -1.002 28.771 29.700 0.123 0.000 0.788 81 E HN 0.237 nan 8.360 nan 0.000 0.521 82 D N 0.566 121.040 120.400 0.123 0.000 2.269 82 D HA -0.020 4.620 4.640 0.000 0.000 0.208 82 D C -0.108 176.190 176.300 -0.004 0.000 0.963 82 D CA 0.304 54.342 54.000 0.063 0.000 0.864 82 D CB -0.360 40.357 40.800 -0.139 0.000 0.936 82 D HN 0.161 nan 8.370 nan 0.000 0.505 83 F N 0.854 120.899 119.950 0.159 0.000 2.533 83 F HA 0.356 4.883 4.527 0.000 0.000 0.378 83 F C 1.030 176.916 175.800 0.144 0.000 1.070 83 F CA -0.105 57.988 58.000 0.155 0.000 1.172 83 F CB 0.366 39.419 39.000 0.088 0.000 1.085 83 F HN -0.119 nan 8.300 nan 0.000 0.552 84 A N 1.955 124.943 122.820 0.281 0.000 3.269 84 A HA 0.711 5.031 4.320 0.000 0.000 0.296 84 A C -1.750 175.873 177.584 0.064 0.000 1.061 84 A CA -0.735 51.365 52.037 0.105 0.000 0.577 84 A CB 0.378 19.346 19.000 -0.053 0.000 1.557 84 A HN 0.234 nan 8.150 nan 0.000 0.712 85 V N 0.526 120.374 119.914 -0.109 0.000 2.459 85 V HA 0.602 4.723 4.120 0.000 0.000 0.295 85 V C -1.489 174.423 176.094 -0.304 0.000 1.029 85 V CA -0.199 62.041 62.300 -0.101 0.000 0.874 85 V CB 1.087 32.861 31.823 -0.082 0.000 0.985 85 V HN 0.634 nan 8.190 nan 0.000 0.438 86 Y N 3.721 123.954 120.300 -0.111 0.000 2.364 86 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 86 Y C -0.472 175.385 175.900 -0.072 0.000 0.975 86 Y CA -0.708 57.422 58.100 0.049 0.000 1.089 86 Y CB 1.612 40.182 38.460 0.184 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.476 122.052 120.300 0.460 0.000 2.487 87 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 87 Y C 0.308 176.381 175.900 0.289 0.000 1.076 87 Y CA -1.263 57.052 58.100 0.358 0.000 1.115 87 Y CB 1.346 39.991 38.460 0.307 0.000 1.235 87 Y HN 0.732 nan 8.280 nan 0.000 0.468 88 c N 1.084 119.741 118.600 0.094 0.000 2.399 88 c HA 0.813 5.383 4.570 0.000 0.000 0.348 88 c C -0.689 173.338 174.090 -0.105 0.000 1.183 88 c CA -0.679 55.393 56.329 -0.428 0.000 2.023 88 c CB 1.310 43.232 42.510 -0.980 0.000 2.361 88 c HN 0.873 nan 8.230 nan 0.000 0.521 89 Q N 1.441 121.115 119.800 -0.211 0.000 2.309 89 Q HA 0.495 4.835 4.340 0.000 0.000 0.273 89 Q C -1.633 174.221 176.000 -0.244 0.000 1.040 89 Q CA -0.095 55.543 55.803 -0.276 0.000 0.834 89 Q CB 2.326 30.831 28.738 -0.390 0.000 1.345 89 Q HN 0.959 nan 8.270 nan 0.000 0.414 90 Q N 2.200 121.853 119.800 -0.246 0.000 2.282 90 Q HA 0.363 4.703 4.340 0.000 0.000 0.260 90 Q C -1.224 174.716 176.000 -0.099 0.000 0.964 90 Q CA -0.275 55.388 55.803 -0.233 0.000 0.880 90 Q CB 0.791 29.390 28.738 -0.232 0.000 1.286 90 Q HN 0.672 nan 8.270 nan 0.000 0.445 91 Y N -0.160 120.076 120.300 -0.106 0.000 2.721 91 Y HA 0.610 5.160 4.550 0.000 0.000 0.251 91 Y C 1.014 176.963 175.900 0.080 0.000 1.136 91 Y CA -0.716 57.346 58.100 -0.064 0.000 1.142 91 Y CB 0.164 38.551 38.460 -0.120 0.000 1.212 91 Y HN 0.667 nan 8.280 nan 0.000 0.565 92 G N 0.820 109.594 108.800 -0.044 0.000 2.650 92 G HA2 0.281 4.241 3.960 0.000 0.000 0.214 92 G HA3 0.281 4.241 3.960 0.000 0.000 0.214 92 G C 0.115 175.036 174.900 0.036 0.000 1.136 92 G CA 0.657 45.773 45.100 0.025 0.000 0.789 92 G HN 0.449 nan 8.290 nan 0.000 0.536 93 S N -1.428 114.290 115.700 0.030 0.000 2.578 93 S HA 0.514 4.984 4.470 0.000 0.000 0.285 93 S C -0.812 173.800 174.600 0.020 0.000 1.126 93 S CA -0.740 57.475 58.200 0.024 0.000 0.878 93 S CB 1.384 64.587 63.200 0.005 0.000 1.091 93 S HN 0.031 nan 8.310 nan 0.000 0.450 94 S N 2.850 118.564 115.700 0.023 0.000 2.600 94 S HA 0.599 5.069 4.470 0.000 0.000 0.265 94 S C -1.804 172.802 174.600 0.010 0.000 1.325 94 S CA -0.685 57.524 58.200 0.016 0.000 1.002 94 S CB -0.405 62.805 63.200 0.017 0.000 0.921 94 S HN 0.802 nan 8.310 nan 0.000 0.554 95 P HA 0.188 nan 4.420 nan 0.000 0.272 95 P C -0.770 176.530 177.300 -0.001 0.000 1.223 95 P CA -0.378 62.727 63.100 0.009 0.000 0.784 95 P CB 0.249 31.957 31.700 0.013 0.000 0.923 96 L N 1.449 122.667 121.223 -0.009 0.000 2.490 96 L HA 0.185 4.525 4.340 0.000 0.000 0.274 96 L C 1.325 178.146 176.870 -0.083 0.000 1.201 96 L CA 0.401 55.211 54.840 -0.051 0.000 0.869 96 L CB -0.260 41.759 42.059 -0.067 0.000 1.123 96 L HN 0.612 nan 8.230 nan 0.000 0.484 97 T N -0.977 113.493 114.554 -0.140 0.000 2.887 97 T HA 0.741 5.091 4.350 0.000 0.000 0.292 97 T C -0.753 173.820 174.700 -0.211 0.000 1.087 97 T CA -0.770 61.283 62.100 -0.078 0.000 1.009 97 T CB 1.761 70.626 68.868 -0.005 0.000 1.203 97 T HN 0.178 nan 8.240 nan 0.000 0.518 98 F N -0.654 119.286 119.950 -0.017 0.000 2.588 98 F HA 0.718 5.245 4.527 0.000 0.000 0.314 98 F C 0.911 176.730 175.800 0.032 0.000 1.069 98 F CA -0.652 57.344 58.000 -0.006 0.000 0.931 98 F CB 2.286 41.253 39.000 -0.055 0.000 1.260 98 F HN 1.057 nan 8.300 nan 0.000 0.465 99 G N -0.048 108.916 108.800 0.274 0.000 2.557 99 G HA2 0.423 4.383 3.960 0.000 0.000 0.292 99 G HA3 0.423 4.383 3.960 0.000 0.000 0.292 99 G C 0.845 175.922 174.900 0.295 0.000 1.237 99 G CA -0.281 44.942 45.100 0.204 0.000 0.978 99 G HN 0.924 nan 8.290 nan 0.000 0.498 100 G N -1.628 107.300 108.800 0.214 0.000 2.744 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.211 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.211 100 G C 0.932 175.953 174.900 0.201 0.000 1.143 100 G CA 0.951 46.181 45.100 0.216 0.000 0.788 100 G HN 1.951 nan 8.290 nan 0.000 0.534 101 G N -1.582 107.273 108.800 0.092 0.000 2.712 101 G HA2 0.334 4.294 3.960 0.000 0.000 0.686 101 G HA3 0.334 4.294 3.960 0.000 0.000 0.686 101 G C -0.380 174.487 174.900 -0.055 0.000 1.181 101 G CA -0.055 44.895 45.100 -0.251 0.000 0.762 101 G HN 1.167 nan 8.290 nan 0.000 0.641 102 T N -0.853 113.691 114.554 -0.018 0.000 2.848 102 T HA 0.711 5.061 4.350 0.000 0.000 0.285 102 T C -0.174 174.592 174.700 0.110 0.000 0.995 102 T CA -0.009 62.139 62.100 0.079 0.000 0.970 102 T CB 1.558 70.499 68.868 0.122 0.000 0.976 102 T HN 1.196 nan 8.240 nan 0.000 0.441 103 K N 3.535 124.003 120.400 0.113 0.000 2.159 103 K HA 0.662 4.982 4.320 0.000 0.000 0.266 103 K C -1.310 175.407 176.600 0.195 0.000 0.975 103 K CA -0.781 55.599 56.287 0.154 0.000 0.865 103 K CB 1.485 34.063 32.500 0.130 0.000 1.087 103 K HN 0.440 nan 8.250 nan 0.000 0.446 104 V N 4.733 124.801 119.914 0.256 0.000 2.311 104 V HA 0.217 4.337 4.120 0.000 0.000 0.275 104 V C -0.196 176.154 176.094 0.426 0.000 1.022 104 V CA -0.602 61.859 62.300 0.269 0.000 0.830 104 V CB 0.741 32.669 31.823 0.176 0.000 1.012 104 V HN 0.918 nan 8.190 nan 0.000 0.452 105 E N 5.066 125.499 120.200 0.389 0.000 2.222 105 E HA 0.532 4.882 4.350 0.000 0.000 0.267 105 E C -0.946 175.783 176.600 0.214 0.000 0.963 105 E CA -0.887 55.707 56.400 0.323 0.000 0.837 105 E CB 1.966 31.842 29.700 0.294 0.000 1.183 105 E HN 0.566 nan 8.360 nan 0.000 0.403 106 I N 2.964 123.449 120.570 -0.141 0.000 2.441 106 I HA 0.120 4.290 4.170 0.000 0.000 0.287 106 I C 0.677 176.687 176.117 -0.179 0.000 1.049 106 I CA -0.024 61.048 61.300 -0.380 0.000 1.381 106 I CB 0.746 38.364 38.000 -0.637 0.000 1.409 106 I HN 0.347 nan 8.210 nan 0.000 0.523 107 K N 7.034 127.369 120.400 -0.109 0.000 2.143 107 K HA 0.591 4.911 4.320 0.000 0.000 0.272 107 K C -0.523 175.911 176.600 -0.277 0.000 1.001 107 K CA -0.512 55.721 56.287 -0.090 0.000 0.915 107 K CB 1.014 33.547 32.500 0.056 0.000 1.047 107 K HN 0.727 nan 8.250 nan 0.000 0.458 108 R N -0.242 119.976 120.500 -0.470 0.000 2.844 108 R HA 0.304 4.645 4.340 0.000 0.000 0.264 108 R C -1.187 175.001 176.300 -0.186 0.000 1.077 108 R CA -0.917 54.958 56.100 -0.375 0.000 0.953 108 R CB -0.148 29.862 30.300 -0.484 0.000 1.272 108 R HN 0.518 nan 8.270 nan 0.000 0.447 109 T N -0.459 114.044 114.554 -0.084 0.000 2.851 109 T HA 0.369 4.719 4.350 0.000 0.000 0.298 109 T C 0.850 175.645 174.700 0.159 0.000 0.977 109 T CA -0.482 61.646 62.100 0.046 0.000 1.126 109 T CB 0.838 69.718 68.868 0.020 0.000 0.916 109 T HN 0.839 nan 8.240 nan 0.000 0.529 110 V N 0.610 120.667 119.914 0.237 0.000 2.788 110 V HA 0.544 4.664 4.120 0.000 0.000 0.307 110 V C 0.128 176.377 176.094 0.258 0.000 1.069 110 V CA -0.365 62.127 62.300 0.320 0.000 1.173 110 V CB -0.578 31.381 31.823 0.227 0.000 0.925 110 V HN 1.412 nan 8.190 nan 0.000 0.492 111 A N 4.519 127.536 122.820 0.329 0.000 2.429 111 A HA 0.876 5.196 4.320 0.000 0.000 0.289 111 A C -0.074 177.647 177.584 0.229 0.000 1.043 111 A CA -0.244 51.933 52.037 0.232 0.000 0.722 111 A CB 1.166 20.272 19.000 0.178 0.000 1.243 111 A HN 2.319 nan 8.150 nan 0.000 0.415 112 A N 4.185 127.097 122.820 0.153 0.000 2.354 112 A HA 0.783 5.103 4.320 0.000 0.000 0.269 112 A C -2.191 175.389 177.584 -0.005 0.000 1.109 112 A CA -1.284 50.785 52.037 0.054 0.000 0.800 112 A CB -0.209 18.849 19.000 0.097 0.000 1.045 112 A HN 0.595 nan 8.150 nan 0.000 0.489 113 P HA 0.273 nan 4.420 nan 0.000 0.276 113 P C -0.415 176.879 177.300 -0.009 0.000 1.252 113 P CA -0.345 62.755 63.100 0.001 0.000 0.802 113 P CB 0.925 32.552 31.700 -0.122 0.000 1.035 114 S N -0.116 115.613 115.700 0.049 0.000 2.480 114 S HA 0.379 4.849 4.470 0.000 0.000 0.286 114 S C -0.071 174.485 174.600 -0.073 0.000 1.180 114 S CA -0.547 57.637 58.200 -0.028 0.000 1.075 114 S CB 0.470 63.720 63.200 0.084 0.000 0.996 114 S HN 0.161 nan 8.310 nan 0.000 0.487 115 V N 4.395 124.161 119.914 -0.246 0.000 2.483 115 V HA 0.591 4.711 4.120 0.000 0.000 0.295 115 V C -0.926 174.919 176.094 -0.415 0.000 1.035 115 V CA -0.539 61.647 62.300 -0.191 0.000 0.896 115 V CB 1.018 32.746 31.823 -0.158 0.000 0.986 115 V HN 0.756 nan 8.190 nan 0.000 0.447 116 F N 3.791 123.735 119.950 -0.010 0.000 2.551 116 F HA 0.653 5.180 4.527 0.000 0.000 0.316 116 F C -0.131 175.596 175.800 -0.121 0.000 1.089 116 F CA -0.564 57.376 58.000 -0.099 0.000 0.915 116 F CB 1.886 40.830 39.000 -0.093 0.000 1.186 116 F HN 0.255 nan 8.300 nan 0.000 0.456 117 I N 2.911 123.425 120.570 -0.093 0.000 2.509 117 I HA 0.538 4.708 4.170 0.000 0.000 0.293 117 I C -1.691 174.255 176.117 -0.285 0.000 1.020 117 I CA -0.732 60.574 61.300 0.011 0.000 1.088 117 I CB 1.632 39.752 38.000 0.201 0.000 1.267 117 I HN 0.436 nan 8.210 nan 0.000 0.430 118 F N 7.320 127.379 119.950 0.181 0.000 2.547 118 F HA 0.542 5.069 4.527 0.000 0.000 0.316 118 F C -2.263 173.481 175.800 -0.093 0.000 1.121 118 F CA -1.986 56.023 58.000 0.016 0.000 0.911 118 F CB 1.561 40.573 39.000 0.020 0.000 1.179 118 F HN 0.235 nan 8.300 nan 0.000 0.443 119 P HA 0.363 nan 4.420 nan 0.000 0.278 119 P C -2.699 174.484 177.300 -0.193 0.000 1.266 119 P CA -1.800 61.062 63.100 -0.396 0.000 0.807 119 P CB 0.145 31.362 31.700 -0.804 0.000 1.094 120 P HA 0.093 nan 4.420 nan 0.000 0.272 120 P C -0.016 177.187 177.300 -0.163 0.000 1.230 120 P CA -0.065 62.881 63.100 -0.258 0.000 0.788 120 P CB 0.098 31.526 31.700 -0.452 0.000 0.949 121 S N -0.159 115.468 115.700 -0.122 0.000 2.632 121 S HA 0.168 4.638 4.470 0.000 0.000 0.271 121 S C 0.790 175.353 174.600 -0.061 0.000 1.260 121 S CA -0.464 57.690 58.200 -0.076 0.000 1.010 121 S CB 0.530 63.691 63.200 -0.066 0.000 0.965 121 S HN 0.361 nan 8.310 nan 0.000 0.534 122 D N 1.385 121.766 120.400 -0.032 0.000 2.104 122 D HA -0.135 4.505 4.640 0.000 0.000 0.194 122 D C 1.802 178.091 176.300 -0.019 0.000 0.994 122 D CA 1.550 55.542 54.000 -0.013 0.000 0.830 122 D CB -0.091 40.709 40.800 -0.000 0.000 0.959 122 D HN 0.759 nan 8.370 nan 0.000 0.452 123 E N 0.907 121.092 120.200 -0.025 0.000 2.070 123 E HA -0.235 4.115 4.350 0.000 0.000 0.197 123 E C 2.171 178.751 176.600 -0.034 0.000 1.004 123 E CA 0.771 57.155 56.400 -0.026 0.000 0.805 123 E CB -0.272 29.411 29.700 -0.030 0.000 0.744 123 E HN 0.380 nan 8.360 nan 0.000 0.451 124 Q N 0.836 120.606 119.800 -0.051 0.000 2.084 124 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 124 Q C 2.411 178.375 176.000 -0.061 0.000 0.978 124 Q CA 0.882 56.647 55.803 -0.064 0.000 0.844 124 Q CB -0.029 28.655 28.738 -0.089 0.000 0.898 124 Q HN 0.303 nan 8.270 nan 0.000 0.426 125 L N 0.462 121.649 121.223 -0.060 0.000 2.046 125 L HA -0.222 4.119 4.340 0.000 0.000 0.208 125 L C 2.425 179.289 176.870 -0.009 0.000 1.077 125 L CA 1.409 56.226 54.840 -0.037 0.000 0.747 125 L CB -0.236 41.818 42.059 -0.007 0.000 0.896 125 L HN 0.178 nan 8.230 nan 0.000 0.432 126 K N -0.241 120.155 120.400 -0.007 0.000 2.218 126 K HA -0.181 4.139 4.320 0.000 0.000 0.205 126 K C 1.958 178.555 176.600 -0.005 0.000 1.046 126 K CA 1.661 57.947 56.287 -0.002 0.000 0.933 126 K CB -0.107 32.392 32.500 -0.003 0.000 0.728 126 K HN 0.399 nan 8.250 nan 0.000 0.454 127 S N -1.805 113.886 115.700 -0.014 0.000 2.558 127 S HA 0.164 4.634 4.470 0.000 0.000 0.217 127 S C 1.375 175.967 174.600 -0.012 0.000 0.975 127 S CA 0.282 58.473 58.200 -0.015 0.000 0.912 127 S CB 0.646 63.833 63.200 -0.023 0.000 0.776 127 S HN 0.413 nan 8.310 nan 0.000 0.526 128 G N 0.842 109.637 108.800 -0.010 0.000 2.195 128 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 128 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 128 G C 0.203 175.097 174.900 -0.011 0.000 0.990 128 G CA 0.149 45.247 45.100 -0.003 0.000 0.639 128 G HN 1.240 nan 8.290 nan 0.000 0.514 129 T N -1.986 112.548 114.554 -0.033 0.000 2.930 129 T HA 0.908 5.259 4.350 0.000 0.000 0.290 129 T C -0.340 174.301 174.700 -0.098 0.000 1.052 129 T CA 0.243 62.313 62.100 -0.050 0.000 1.017 129 T CB 2.468 71.306 68.868 -0.050 0.000 1.137 129 T HN 1.816 nan 8.240 nan 0.000 0.511 130 A N 1.090 123.827 122.820 -0.137 0.000 2.359 130 A HA 0.741 5.061 4.320 0.000 0.000 0.303 130 A C -0.349 177.080 177.584 -0.258 0.000 1.066 130 A CA -0.774 51.100 52.037 -0.272 0.000 0.730 130 A CB 1.513 20.261 19.000 -0.420 0.000 1.211 130 A HN 0.762 nan 8.150 nan 0.000 0.439 131 S N 0.962 116.502 115.700 -0.266 0.000 2.605 131 S HA 0.588 5.059 4.470 0.000 0.000 0.308 131 S C -0.465 174.005 174.600 -0.217 0.000 1.113 131 S CA -0.427 57.648 58.200 -0.209 0.000 1.049 131 S CB 1.371 64.490 63.200 -0.136 0.000 1.001 131 S HN 0.701 nan 8.310 nan 0.000 0.480 132 V N 3.420 123.196 119.914 -0.230 0.000 2.483 132 V HA 0.675 4.795 4.120 0.000 0.000 0.295 132 V C -0.366 175.761 176.094 0.055 0.000 1.035 132 V CA -0.719 61.515 62.300 -0.111 0.000 0.896 132 V CB 1.638 33.330 31.823 -0.219 0.000 0.986 132 V HN 0.597 nan 8.190 nan 0.000 0.447 133 V N 3.049 123.156 119.914 0.321 0.000 2.531 133 V HA 0.410 4.530 4.120 0.000 0.000 0.301 133 V C -0.472 175.991 176.094 0.616 0.000 1.034 133 V CA -0.405 62.144 62.300 0.415 0.000 0.865 133 V CB 1.862 33.825 31.823 0.233 0.000 0.995 133 V HN 1.051 nan 8.190 nan 0.000 0.424 134 c N 6.579 125.527 118.600 0.581 0.000 2.382 134 c HA 0.718 5.288 4.570 0.000 0.000 0.327 134 c C -0.707 173.560 174.090 0.294 0.000 1.250 134 c CA -0.509 56.029 56.329 0.349 0.000 1.707 134 c CB 0.837 43.337 42.510 -0.018 0.000 2.272 134 c HN 0.788 nan 8.230 nan 0.000 0.506 135 L N 7.211 128.622 121.223 0.314 0.000 2.427 135 L HA 0.503 4.843 4.340 0.000 0.000 0.264 135 L C -0.748 176.300 176.870 0.296 0.000 0.989 135 L CA -0.080 54.948 54.840 0.314 0.000 0.865 135 L CB 1.194 43.531 42.059 0.464 0.000 1.209 135 L HN 0.680 nan 8.230 nan 0.000 0.430 136 L N 3.525 124.877 121.223 0.215 0.000 2.292 136 L HA 0.535 4.875 4.340 0.000 0.000 0.284 136 L C -0.101 176.966 176.870 0.328 0.000 1.065 136 L CA -0.553 54.405 54.840 0.196 0.000 0.806 136 L CB 0.903 42.971 42.059 0.014 0.000 1.175 136 L HN 0.451 nan 8.230 nan 0.000 0.431 137 N N 2.047 120.943 118.700 0.326 0.000 2.335 137 N HA 0.308 5.048 4.740 0.000 0.000 0.304 137 N C -0.428 175.243 175.510 0.268 0.000 1.135 137 N CA -0.696 52.529 53.050 0.292 0.000 0.817 137 N CB 1.283 39.922 38.487 0.253 0.000 1.294 137 N HN 0.563 nan 8.380 nan 0.000 0.497 138 N N 0.553 119.343 118.700 0.149 0.000 2.667 138 N HA -0.208 4.533 4.740 0.000 0.000 0.263 138 N C -1.137 174.458 175.510 0.142 0.000 1.038 138 N CA 0.687 53.782 53.050 0.075 0.000 0.749 138 N CB -1.238 37.294 38.487 0.075 0.000 0.892 138 N HN 0.416 nan 8.380 nan 0.000 0.546 139 F N -1.003 118.983 119.950 0.059 0.000 2.575 139 F HA 0.821 5.348 4.527 0.000 0.000 0.330 139 F C -0.482 175.449 175.800 0.218 0.000 1.056 139 F CA -1.318 56.688 58.000 0.010 0.000 0.964 139 F CB 1.189 40.022 39.000 -0.278 0.000 1.258 139 F HN 0.024 nan 8.300 nan 0.000 0.484 140 Y N 2.014 122.529 120.300 0.359 0.000 2.519 140 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 140 Y C -2.817 173.356 175.900 0.455 0.000 1.089 140 Y CA -2.232 56.086 58.100 0.362 0.000 1.025 140 Y CB 2.430 40.991 38.460 0.168 0.000 1.318 140 Y HN 0.494 nan 8.280 nan 0.000 0.452 141 P HA 0.116 nan 4.420 nan 0.000 0.296 141 P C 0.003 177.295 177.300 -0.015 0.000 1.295 141 P CA 0.224 62.733 63.100 -0.984 0.000 0.754 141 P CB 0.895 32.211 31.700 -0.641 0.000 1.311 142 R N -0.492 119.930 120.500 -0.129 0.000 2.161 142 R HA -0.009 4.331 4.340 0.000 0.000 0.213 142 R C 0.330 176.738 176.300 0.179 0.000 1.055 142 R CA 0.931 56.994 56.100 -0.063 0.000 0.996 142 R CB -0.697 29.287 30.300 -0.527 0.000 0.901 142 R HN 0.313 nan 8.270 nan 0.000 0.456 143 E N 0.487 120.718 120.200 0.053 0.000 2.376 143 E HA 0.394 4.745 4.350 0.000 0.000 0.266 143 E C -1.078 175.550 176.600 0.047 0.000 1.009 143 E CA 0.784 57.193 56.400 0.015 0.000 0.902 143 E CB 1.504 31.174 29.700 -0.050 0.000 0.972 143 E HN 0.444 nan 8.360 nan 0.000 0.439 144 A N 3.262 126.072 122.820 -0.016 0.000 2.565 144 A HA 0.434 4.754 4.320 0.000 0.000 0.298 144 A C -1.191 176.338 177.584 -0.092 0.000 1.062 144 A CA -0.938 51.049 52.037 -0.084 0.000 0.723 144 A CB 1.290 20.079 19.000 -0.352 0.000 1.282 144 A HN 0.302 nan 8.150 nan 0.000 0.400 145 K N 1.332 121.676 120.400 -0.093 0.000 2.185 145 K HA 0.594 4.914 4.320 0.000 0.000 0.269 145 K C -0.593 175.940 176.600 -0.112 0.000 0.987 145 K CA -0.385 55.854 56.287 -0.080 0.000 0.865 145 K CB 1.767 34.227 32.500 -0.066 0.000 1.090 145 K HN 1.133 nan 8.250 nan 0.000 0.450 146 V N 0.785 120.633 119.914 -0.109 0.000 2.487 146 V HA 0.518 4.638 4.120 0.000 0.000 0.298 146 V C -0.850 175.139 176.094 -0.175 0.000 1.028 146 V CA -0.781 61.409 62.300 -0.184 0.000 0.860 146 V CB 1.688 33.363 31.823 -0.246 0.000 0.991 146 V HN 0.696 nan 8.190 nan 0.000 0.427 147 Q N 3.981 123.654 119.800 -0.212 0.000 2.340 147 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 147 Q C -1.629 174.265 176.000 -0.176 0.000 1.031 147 Q CA -0.270 55.464 55.803 -0.114 0.000 0.804 147 Q CB 2.824 31.533 28.738 -0.048 0.000 1.286 147 Q HN 0.873 nan 8.270 nan 0.000 0.448 148 W N 1.990 123.300 121.300 0.016 0.000 2.365 148 W HA 0.436 5.096 4.660 0.000 0.000 0.316 148 W C -0.049 176.472 176.519 0.002 0.000 1.164 148 W CA -0.336 57.026 57.345 0.028 0.000 1.204 148 W CB 1.162 30.652 29.460 0.050 0.000 1.213 148 W HN 0.236 nan 8.180 nan 0.000 0.539 149 K N 2.113 122.689 120.400 0.293 0.000 2.507 149 K HA 0.483 4.803 4.320 0.000 0.000 0.252 149 K C -1.414 175.212 176.600 0.044 0.000 0.943 149 K CA -0.720 55.636 56.287 0.116 0.000 0.808 149 K CB 1.925 34.446 32.500 0.034 0.000 1.142 149 K HN 0.169 nan 8.250 nan 0.000 0.426 150 V N 4.226 124.092 119.914 -0.080 0.000 2.275 150 V HA 0.149 4.270 4.120 0.000 0.000 0.272 150 V C -0.640 175.285 176.094 -0.281 0.000 1.028 150 V CA -0.673 61.432 62.300 -0.324 0.000 0.810 150 V CB 0.906 32.458 31.823 -0.452 0.000 1.043 150 V HN 0.907 nan 8.190 nan 0.000 0.453 151 D N 3.864 124.120 120.400 -0.241 0.000 2.718 151 D HA -0.178 4.462 4.640 0.000 0.000 0.242 151 D C 0.548 176.796 176.300 -0.086 0.000 1.123 151 D CA 0.838 54.756 54.000 -0.136 0.000 0.690 151 D CB -1.066 39.686 40.800 -0.079 0.000 1.059 151 D HN 0.942 nan 8.370 nan 0.000 0.429 152 N N -1.455 117.200 118.700 -0.076 0.000 2.701 152 N HA -0.195 4.545 4.740 0.000 0.000 0.257 152 N C -0.027 175.460 175.510 -0.037 0.000 0.969 152 N CA 1.218 54.240 53.050 -0.046 0.000 0.786 152 N CB -0.769 37.696 38.487 -0.036 0.000 0.917 152 N HN 0.586 nan 8.380 nan 0.000 0.541 153 A N 0.434 123.225 122.820 -0.048 0.000 3.047 153 A HA 0.350 4.670 4.320 0.000 0.000 0.337 153 A C 0.407 177.980 177.584 -0.018 0.000 1.143 153 A CA -0.645 51.371 52.037 -0.035 0.000 0.905 153 A CB 0.366 19.339 19.000 -0.044 0.000 1.088 153 A HN 0.383 nan 8.150 nan 0.000 0.488 154 L N 1.271 122.495 121.223 0.001 0.000 3.163 154 L HA -0.155 4.185 4.340 0.000 0.000 0.327 154 L C 0.621 177.512 176.870 0.035 0.000 1.030 154 L CA 1.181 56.036 54.840 0.025 0.000 0.897 154 L CB -0.802 41.267 42.059 0.016 0.000 1.389 154 L HN 0.827 nan 8.230 nan 0.000 0.530 155 Q N 3.072 122.914 119.800 0.070 0.000 2.407 155 Q HA 0.571 4.911 4.340 0.000 0.000 0.214 155 Q C -0.355 175.691 176.000 0.075 0.000 1.043 155 Q CA 0.060 55.903 55.803 0.067 0.000 0.983 155 Q CB 1.205 30.003 28.738 0.099 0.000 1.211 155 Q HN 0.726 nan 8.270 nan 0.000 0.564 156 S N -1.051 114.684 115.700 0.058 0.000 2.578 156 S HA 0.489 4.959 4.470 0.000 0.000 0.285 156 S C -0.312 174.314 174.600 0.043 0.000 1.126 156 S CA 0.195 58.430 58.200 0.057 0.000 0.878 156 S CB 0.552 63.777 63.200 0.042 0.000 1.091 156 S HN 1.286 nan 8.310 nan 0.000 0.450 157 G N 3.187 112.015 108.800 0.047 0.000 2.168 157 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 157 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 157 G C 0.042 174.957 174.900 0.025 0.000 0.997 157 G CA 0.670 45.791 45.100 0.034 0.000 0.708 157 G HN 1.515 nan 8.290 nan 0.000 0.520 158 N N -0.633 118.081 118.700 0.024 0.000 2.536 158 N HA 0.343 5.083 4.740 0.000 0.000 0.286 158 N C -0.128 175.372 175.510 -0.017 0.000 1.577 158 N CA 0.484 53.531 53.050 -0.005 0.000 0.883 158 N CB 0.208 38.680 38.487 -0.026 0.000 1.390 158 N HN 0.856 nan 8.380 nan 0.000 0.491 159 S N -0.883 114.841 115.700 0.040 0.000 2.564 159 S HA 0.634 5.104 4.470 0.000 0.000 0.274 159 S C -0.960 173.700 174.600 0.101 0.000 1.124 159 S CA -0.689 57.559 58.200 0.080 0.000 0.869 159 S CB 2.552 65.891 63.200 0.231 0.000 1.105 159 S HN 0.145 nan 8.310 nan 0.000 0.472 160 Q N 0.352 120.219 119.800 0.110 0.000 2.372 160 Q HA 0.528 4.868 4.340 0.000 0.000 0.273 160 Q C -1.281 174.790 176.000 0.119 0.000 1.078 160 Q CA -0.553 55.305 55.803 0.092 0.000 0.806 160 Q CB 2.597 31.370 28.738 0.058 0.000 1.332 160 Q HN 0.760 nan 8.270 nan 0.000 0.435 161 E N 0.482 120.743 120.200 0.101 0.000 2.263 161 E HA 0.668 5.018 4.350 0.000 0.000 0.264 161 E C -1.215 175.435 176.600 0.083 0.000 0.923 161 E CA -0.739 55.723 56.400 0.104 0.000 0.802 161 E CB 2.296 32.051 29.700 0.092 0.000 1.228 161 E HN 0.364 nan 8.360 nan 0.000 0.417 162 S N 0.882 116.635 115.700 0.089 0.000 2.546 162 S HA 0.492 4.962 4.470 0.000 0.000 0.272 162 S C -1.393 173.263 174.600 0.093 0.000 1.140 162 S CA -0.663 57.583 58.200 0.077 0.000 0.920 162 S CB 1.185 64.424 63.200 0.065 0.000 1.083 162 S HN 0.233 nan 8.310 nan 0.000 0.476 163 V N 3.648 123.613 119.914 0.084 0.000 2.628 163 V HA 0.662 4.782 4.120 0.000 0.000 0.306 163 V C 0.914 177.068 176.094 0.101 0.000 1.045 163 V CA -0.576 61.783 62.300 0.098 0.000 0.905 163 V CB 1.678 33.539 31.823 0.064 0.000 0.997 163 V HN 1.055 nan 8.190 nan 0.000 0.436 164 T N 0.446 115.076 114.554 0.127 0.000 2.788 164 T HA 0.411 4.761 4.350 0.000 0.000 0.280 164 T C -0.095 174.721 174.700 0.193 0.000 0.984 164 T CA -0.641 61.531 62.100 0.120 0.000 0.972 164 T CB 0.987 69.902 68.868 0.078 0.000 1.039 164 T HN 0.583 nan 8.240 nan 0.000 0.530 165 E N 0.902 121.177 120.200 0.126 0.000 2.301 165 E HA 0.127 4.477 4.350 0.000 0.000 0.275 165 E C 0.085 176.673 176.600 -0.021 0.000 1.030 165 E CA -0.360 56.112 56.400 0.120 0.000 0.852 165 E CB 1.140 30.877 29.700 0.062 0.000 1.060 165 E HN 0.750 nan 8.360 nan 0.000 0.401 166 Q N 2.033 121.739 119.800 -0.155 0.000 2.308 166 Q HA -0.150 4.190 4.340 0.000 0.000 0.313 166 Q C -0.504 175.314 176.000 -0.304 0.000 1.075 166 Q CA 0.392 55.853 55.803 -0.569 0.000 0.995 166 Q CB 0.316 28.761 28.738 -0.488 0.000 1.107 166 Q HN 0.366 nan 8.270 nan 0.000 0.380 167 D N 1.605 121.826 120.400 -0.300 0.000 2.424 167 D HA -0.023 4.617 4.640 0.000 0.000 0.244 167 D C 0.644 176.846 176.300 -0.162 0.000 1.134 167 D CA 0.532 54.424 54.000 -0.180 0.000 0.881 167 D CB 0.881 41.586 40.800 -0.159 0.000 1.191 167 D HN 0.587 nan 8.370 nan 0.000 0.445 168 S N 2.629 118.263 115.700 -0.110 0.000 2.522 168 S HA -0.046 4.424 4.470 0.000 0.000 0.227 168 S C 1.410 175.955 174.600 -0.091 0.000 0.986 168 S CA 0.304 58.446 58.200 -0.097 0.000 0.929 168 S CB 0.048 63.212 63.200 -0.061 0.000 0.769 168 S HN 0.453 nan 8.310 nan 0.000 0.529 169 K N 1.702 122.051 120.400 -0.086 0.000 2.020 169 K HA -0.013 4.307 4.320 0.000 0.000 0.206 169 K C 1.205 177.748 176.600 -0.094 0.000 1.038 169 K CA 1.515 57.758 56.287 -0.074 0.000 0.947 169 K CB -0.124 32.342 32.500 -0.056 0.000 0.744 169 K HN 0.531 nan 8.250 nan 0.000 0.442 170 D N -1.356 118.979 120.400 -0.107 0.000 2.431 170 D HA 0.090 4.731 4.640 0.000 0.000 0.213 170 D C -0.432 175.764 176.300 -0.175 0.000 1.130 170 D CA -0.122 53.806 54.000 -0.120 0.000 0.834 170 D CB 0.706 41.456 40.800 -0.084 0.000 0.985 170 D HN -0.049 nan 8.370 nan 0.000 0.504 171 S N -0.916 114.654 115.700 -0.216 0.000 3.586 171 S HA -0.167 4.303 4.470 0.000 0.000 0.309 171 S C 0.538 174.935 174.600 -0.338 0.000 1.195 171 S CA 1.019 59.038 58.200 -0.301 0.000 0.895 171 S CB -2.549 60.446 63.200 -0.342 0.000 0.983 171 S HN 0.837 nan 8.310 nan 0.000 0.563 172 T N -1.762 112.616 114.554 -0.293 0.000 2.889 172 T HA 0.818 5.169 4.350 0.000 0.000 0.278 172 T C -0.395 174.023 174.700 -0.469 0.000 0.995 172 T CA -0.683 61.273 62.100 -0.241 0.000 0.966 172 T CB 1.121 69.923 68.868 -0.111 0.000 1.237 172 T HN 0.152 nan 8.240 nan 0.000 0.591 173 Y N -1.085 118.964 120.300 -0.418 0.000 2.602 173 Y HA 0.691 5.241 4.550 0.000 0.000 0.342 173 Y C 0.273 175.756 175.900 -0.694 0.000 1.029 173 Y CA -0.900 56.860 58.100 -0.567 0.000 1.080 173 Y CB 2.700 40.704 38.460 -0.759 0.000 1.284 173 Y HN 0.746 nan 8.280 nan 0.000 0.485 174 S N 1.536 117.151 115.700 -0.142 0.000 2.548 174 S HA 0.759 5.229 4.470 0.000 0.000 0.286 174 S C -1.747 172.982 174.600 0.215 0.000 1.098 174 S CA -0.705 57.538 58.200 0.073 0.000 0.930 174 S CB 1.754 65.007 63.200 0.088 0.000 1.070 174 S HN 0.557 nan 8.310 nan 0.000 0.480 175 L N 1.826 123.265 121.223 0.361 0.000 2.424 175 L HA 0.853 5.194 4.340 0.000 0.000 0.258 175 L C -1.021 175.974 176.870 0.209 0.000 0.995 175 L CA -0.183 54.828 54.840 0.286 0.000 0.821 175 L CB 2.147 44.422 42.059 0.360 0.000 1.383 175 L HN 0.687 nan 8.230 nan 0.000 0.410 176 S N 2.108 117.904 115.700 0.161 0.000 2.557 176 S HA 0.723 5.193 4.470 0.000 0.000 0.291 176 S C -1.315 173.382 174.600 0.162 0.000 1.116 176 S CA -0.394 57.899 58.200 0.155 0.000 0.992 176 S CB 1.860 65.132 63.200 0.119 0.000 1.028 176 S HN 0.714 nan 8.310 nan 0.000 0.484 177 S N 2.509 118.337 115.700 0.213 0.000 2.521 177 S HA 0.745 5.215 4.470 0.000 0.000 0.295 177 S C -1.038 173.804 174.600 0.403 0.000 1.098 177 S CA -0.327 58.045 58.200 0.287 0.000 0.999 177 S CB 1.631 64.987 63.200 0.259 0.000 1.034 177 S HN 0.786 nan 8.310 nan 0.000 0.483 178 T N 4.353 119.092 114.554 0.308 0.000 2.812 178 T HA 0.488 4.838 4.350 0.000 0.000 0.282 178 T C -1.181 173.511 174.700 -0.013 0.000 0.990 178 T CA -0.350 61.849 62.100 0.165 0.000 0.960 178 T CB 0.997 69.904 68.868 0.064 0.000 0.948 178 T HN 0.516 nan 8.240 nan 0.000 0.438 179 L N 4.550 125.566 121.223 -0.346 0.000 2.287 179 L HA 0.636 4.976 4.340 0.000 0.000 0.287 179 L C -0.361 176.280 176.870 -0.381 0.000 1.022 179 L CA 0.125 54.575 54.840 -0.650 0.000 0.814 179 L CB 1.141 42.226 42.059 -1.624 0.000 1.217 179 L HN 0.566 nan 8.230 nan 0.000 0.420 180 T N 6.415 120.829 114.554 -0.233 0.000 2.786 180 T HA 0.640 4.990 4.350 0.000 0.000 0.283 180 T C -0.272 174.360 174.700 -0.113 0.000 0.992 180 T CA -0.377 61.629 62.100 -0.157 0.000 0.954 180 T CB 0.902 69.710 68.868 -0.099 0.000 0.934 180 T HN 0.452 nan 8.240 nan 0.000 0.440 181 L N 2.020 123.182 121.223 -0.102 0.000 2.309 181 L HA 0.653 4.994 4.340 0.000 0.000 0.261 181 L C 0.615 177.479 176.870 -0.010 0.000 1.021 181 L CA -1.170 53.654 54.840 -0.026 0.000 0.823 181 L CB 2.270 44.354 42.059 0.042 0.000 1.366 181 L HN 0.724 nan 8.230 nan 0.000 0.423 182 S N -0.333 115.387 115.700 0.033 0.000 2.601 182 S HA 0.170 4.640 4.470 0.000 0.000 0.271 182 S C 0.787 175.439 174.600 0.086 0.000 1.305 182 S CA -0.518 57.706 58.200 0.039 0.000 1.022 182 S CB 1.535 64.760 63.200 0.040 0.000 0.940 182 S HN 0.732 nan 8.310 nan 0.000 0.525 183 K N 1.525 121.968 120.400 0.071 0.000 2.074 183 K HA -0.204 4.116 4.320 0.000 0.000 0.209 183 K C 2.203 178.890 176.600 0.145 0.000 1.048 183 K CA 1.558 57.916 56.287 0.118 0.000 0.926 183 K CB -0.951 31.594 32.500 0.075 0.000 0.713 183 K HN 0.796 nan 8.250 nan 0.000 0.444 184 A N 1.851 124.730 122.820 0.098 0.000 1.852 184 A HA -0.278 4.042 4.320 0.000 0.000 0.217 184 A C 1.733 179.387 177.584 0.117 0.000 1.215 184 A CA 2.439 54.527 52.037 0.084 0.000 0.641 184 A CB -1.118 17.919 19.000 0.061 0.000 0.838 184 A HN 0.490 nan 8.150 nan 0.000 0.450 185 D N -1.884 118.602 120.400 0.144 0.000 2.116 185 D HA -0.194 4.446 4.640 0.000 0.000 0.193 185 D C 1.729 178.222 176.300 0.321 0.000 0.998 185 D CA 1.789 55.917 54.000 0.214 0.000 0.836 185 D CB -0.549 40.361 40.800 0.183 0.000 0.951 185 D HN 0.595 nan 8.370 nan 0.000 0.449 186 Y N 1.712 122.106 120.300 0.156 0.000 2.081 186 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 186 Y C 2.046 178.092 175.900 0.243 0.000 1.163 186 Y CA 1.851 60.067 58.100 0.193 0.000 1.135 186 Y CB -0.271 38.207 38.460 0.031 0.000 0.970 186 Y HN 0.014 nan 8.280 nan 0.000 0.498 187 E N 0.085 120.336 120.200 0.085 0.000 2.070 187 E HA -0.298 4.052 4.350 0.000 0.000 0.197 187 E C 2.231 178.803 176.600 -0.047 0.000 1.004 187 E CA 1.515 57.902 56.400 -0.020 0.000 0.805 187 E CB -0.287 29.439 29.700 0.042 0.000 0.744 187 E HN 0.401 nan 8.360 nan 0.000 0.451 188 K N 0.089 120.475 120.400 -0.024 0.000 2.286 188 K HA -0.157 4.163 4.320 0.000 0.000 0.203 188 K C 0.237 176.611 176.600 -0.377 0.000 1.045 188 K CA 1.168 57.353 56.287 -0.169 0.000 0.935 188 K CB 0.050 32.467 32.500 -0.138 0.000 0.737 188 K HN 0.151 nan 8.250 nan 0.000 0.460 189 H N -2.234 116.806 119.070 -0.050 0.000 2.995 189 H HA 0.272 4.828 4.556 0.000 0.000 0.305 189 H C 0.663 175.891 175.328 -0.166 0.000 1.510 189 H CA -0.753 55.217 56.048 -0.129 0.000 1.376 189 H CB 1.552 31.177 29.762 -0.229 0.000 1.918 189 H HN -0.254 nan 8.280 nan 0.000 0.709 190 K N -0.206 120.128 120.400 -0.111 0.000 2.735 190 K HA 0.237 4.557 4.320 0.000 0.000 0.197 190 K C -0.698 175.782 176.600 -0.200 0.000 1.468 190 K CA 0.408 56.627 56.287 -0.112 0.000 1.109 190 K CB 1.003 33.457 32.500 -0.077 0.000 1.732 190 K HN 0.242 nan 8.250 nan 0.000 0.541 191 V N 2.849 122.579 119.914 -0.308 0.000 2.407 191 V HA 0.316 4.436 4.120 0.000 0.000 0.278 191 V C -1.150 174.628 176.094 -0.526 0.000 1.037 191 V CA -0.539 61.576 62.300 -0.308 0.000 0.900 191 V CB 0.786 32.502 31.823 -0.178 0.000 0.983 191 V HN 0.127 nan 8.190 nan 0.000 0.459 192 Y N 2.934 123.026 120.300 -0.347 0.000 2.328 192 Y HA 0.741 5.292 4.550 0.000 0.000 0.336 192 Y C 0.310 176.140 175.900 -0.117 0.000 0.960 192 Y CA -0.375 57.574 58.100 -0.252 0.000 1.134 192 Y CB 2.008 40.229 38.460 -0.398 0.000 1.166 192 Y HN 0.745 nan 8.280 nan 0.000 0.464 193 A N 1.908 124.842 122.820 0.190 0.000 2.475 193 A HA 0.667 4.987 4.320 0.000 0.000 0.301 193 A C -1.562 176.099 177.584 0.128 0.000 1.059 193 A CA -0.728 51.393 52.037 0.140 0.000 0.710 193 A CB 1.156 20.167 19.000 0.018 0.000 1.288 193 A HN 0.812 nan 8.150 nan 0.000 0.408 194 c N 1.650 120.198 118.600 -0.085 0.000 2.281 194 c HA 0.700 5.270 4.570 0.000 0.000 0.323 194 c C -0.241 173.680 174.090 -0.283 0.000 1.270 194 c CA -0.270 55.792 56.329 -0.445 0.000 1.559 194 c CB -0.374 41.794 42.510 -0.570 0.000 2.239 194 c HN 0.863 nan 8.230 nan 0.000 0.488 195 E N 4.439 124.474 120.200 -0.275 0.000 2.145 195 E HA 0.573 4.923 4.350 0.000 0.000 0.270 195 E C -1.387 175.103 176.600 -0.183 0.000 0.906 195 E CA -0.307 55.986 56.400 -0.178 0.000 0.761 195 E CB 1.644 31.273 29.700 -0.119 0.000 1.116 195 E HN 0.621 nan 8.360 nan 0.000 0.408 196 V N 3.974 123.795 119.914 -0.154 0.000 2.409 196 V HA 0.326 4.446 4.120 0.000 0.000 0.291 196 V C 0.116 176.147 176.094 -0.104 0.000 1.020 196 V CA -0.603 61.607 62.300 -0.150 0.000 0.848 196 V CB 1.674 33.397 31.823 -0.167 0.000 0.990 196 V HN 0.795 nan 8.190 nan 0.000 0.430 197 T N 1.577 116.076 114.554 -0.092 0.000 2.823 197 T HA 0.628 4.978 4.350 0.000 0.000 0.279 197 T C -0.850 173.832 174.700 -0.029 0.000 0.998 197 T CA -0.552 61.513 62.100 -0.059 0.000 0.994 197 T CB 1.444 70.276 68.868 -0.060 0.000 0.960 197 T HN 0.787 nan 8.240 nan 0.000 0.448 198 H N 2.608 121.602 119.070 -0.127 0.000 3.026 198 H HA 0.181 4.737 4.556 0.000 0.000 0.352 198 H C 0.905 176.190 175.328 -0.071 0.000 1.090 198 H CA -0.360 55.610 56.048 -0.129 0.000 1.268 198 H CB 2.456 32.115 29.762 -0.171 0.000 1.816 198 H HN 0.974 nan 8.280 nan 0.000 0.518 199 Q N 2.846 122.277 119.800 -0.615 0.000 2.325 199 Q HA -0.090 4.250 4.340 0.000 0.000 0.211 199 Q C 0.793 176.696 176.000 -0.163 0.000 0.988 199 Q CA 2.027 57.626 55.803 -0.340 0.000 0.887 199 Q CB -0.112 28.440 28.738 -0.310 0.000 0.915 199 Q HN 0.705 nan 8.270 nan 0.000 0.440 200 G N 0.866 109.674 108.800 0.012 0.000 3.181 200 G HA2 0.278 4.239 3.960 0.000 0.000 0.219 200 G HA3 0.278 4.239 3.960 0.000 0.000 0.219 200 G C -0.046 174.927 174.900 0.122 0.000 1.182 200 G CA -0.390 44.802 45.100 0.153 0.000 0.791 200 G HN 0.181 nan 8.290 nan 0.000 0.537 201 L N 0.696 121.968 121.223 0.081 0.000 2.329 201 L HA 0.278 4.618 4.340 0.000 0.000 0.279 201 L C 1.415 178.287 176.870 0.005 0.000 1.014 201 L CA -0.690 54.173 54.840 0.038 0.000 0.814 201 L CB 2.205 44.282 42.059 0.031 0.000 1.257 201 L HN 0.152 nan 8.230 nan 0.000 0.424 202 S N -0.171 115.529 115.700 -0.000 0.000 2.425 202 S HA 0.038 4.508 4.470 0.000 0.000 0.225 202 S C 0.647 175.238 174.600 -0.016 0.000 1.024 202 S CA 0.284 58.479 58.200 -0.009 0.000 0.951 202 S CB 0.031 63.227 63.200 -0.006 0.000 0.796 202 S HN 0.695 nan 8.310 nan 0.000 0.498 203 S N 0.499 116.188 115.700 -0.018 0.000 2.570 203 S HA 0.678 5.148 4.470 0.000 0.000 0.270 203 S C -3.479 171.103 174.600 -0.030 0.000 1.149 203 S CA -1.522 56.663 58.200 -0.024 0.000 0.837 203 S CB 0.748 63.934 63.200 -0.024 0.000 1.124 203 S HN -0.013 nan 8.310 nan 0.000 0.465 204 P HA 0.222 nan 4.420 nan 0.000 0.267 204 P C -0.943 176.326 177.300 -0.052 0.000 1.195 204 P CA -0.315 62.756 63.100 -0.048 0.000 0.773 204 P CB 0.294 31.963 31.700 -0.053 0.000 0.837 205 V N 2.546 122.420 119.914 -0.066 0.000 2.630 205 V HA 0.475 4.595 4.120 0.000 0.000 0.305 205 V C 0.125 176.167 176.094 -0.087 0.000 1.046 205 V CA -0.092 62.164 62.300 -0.073 0.000 0.934 205 V CB 2.085 33.859 31.823 -0.082 0.000 1.003 205 V HN 0.569 nan 8.190 nan 0.000 0.451 206 T N 4.765 119.273 114.554 -0.078 0.000 2.881 206 T HA 0.540 4.890 4.350 0.000 0.000 0.290 206 T C -0.833 173.827 174.700 -0.066 0.000 1.000 206 T CA -0.864 61.189 62.100 -0.077 0.000 0.978 206 T CB 1.498 70.331 68.868 -0.059 0.000 0.997 206 T HN 0.437 nan 8.240 nan 0.000 0.443 207 K N 2.101 122.464 120.400 -0.063 0.000 2.371 207 K HA 0.820 5.140 4.320 0.000 0.000 0.251 207 K C -0.724 175.895 176.600 0.031 0.000 0.934 207 K CA -0.757 55.514 56.287 -0.027 0.000 0.798 207 K CB 2.338 34.810 32.500 -0.048 0.000 1.204 207 K HN 0.881 nan 8.250 nan 0.000 0.427 208 S N 0.807 116.549 115.700 0.072 0.000 2.615 208 S HA 0.780 5.250 4.470 0.000 0.000 0.269 208 S C -1.029 173.667 174.600 0.159 0.000 1.161 208 S CA -1.024 57.226 58.200 0.084 0.000 0.817 208 S CB 1.178 64.376 63.200 -0.004 0.000 1.131 208 S HN 0.530 nan 8.310 nan 0.000 0.467 209 F N -0.988 119.053 119.950 0.152 0.000 2.662 209 F HA 0.771 5.299 4.527 0.000 0.000 0.312 209 F C -1.382 174.517 175.800 0.166 0.000 1.113 209 F CA -1.078 57.002 58.000 0.133 0.000 0.951 209 F CB 0.898 39.976 39.000 0.129 0.000 1.344 209 F HN 0.508 nan 8.300 nan 0.000 0.462 210 N N 1.437 120.282 118.700 0.243 0.000 2.430 210 N HA 0.318 5.058 4.740 0.000 0.000 0.292 210 N C -0.790 174.926 175.510 0.344 0.000 1.051 210 N CA -0.752 52.385 53.050 0.145 0.000 0.917 210 N CB 1.794 40.345 38.487 0.106 0.000 1.164 210 N HN 0.568 nan 8.380 nan 0.000 0.484 211 R N 1.132 121.797 120.500 0.275 0.000 2.481 211 R HA 0.099 4.439 4.340 0.000 0.000 0.291 211 R C 1.136 177.570 176.300 0.224 0.000 0.934 211 R CA 1.108 57.385 56.100 0.295 0.000 1.116 211 R CB -0.397 29.932 30.300 0.049 0.000 0.895 211 R HN 0.907 nan 8.270 nan 0.000 0.410 212 G N 2.264 111.209 108.800 0.241 0.000 2.568 212 G HA2 -0.344 3.616 3.960 0.000 0.000 0.222 212 G HA3 -0.344 3.616 3.960 0.000 0.000 0.222 212 G C -0.423 174.571 174.900 0.156 0.000 1.321 212 G CA -0.023 45.169 45.100 0.153 0.000 0.893 212 G HN 0.919 nan 8.290 nan 0.000 0.569 213 E N -2.050 118.215 120.200 0.107 0.000 2.238 213 E HA -0.211 4.139 4.350 0.000 0.000 0.219 213 E C 0.370 177.023 176.600 0.087 0.000 1.275 213 E CA 1.150 57.606 56.400 0.092 0.000 0.714 213 E CB -2.858 26.899 29.700 0.095 0.000 1.154 213 E HN 1.645 nan 8.360 nan 0.000 0.363 214 C N 0.000 119.336 119.300 0.059 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.033 59.018 0.025 0.000 1.963 214 C CB 0.000 27.724 27.740 -0.027 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568