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 2fbj_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAI TAASLGQKVT ITcSASSSVS SLHWYQQKSG TSPKPWIYEI DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTINTMEAE DAAIYYcQQW TYPLITFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 I N 2.869 123.420 120.570 -0.030 0.000 2.362 2 I HA 0.326 4.605 4.170 0.182 0.000 0.289 2 I C -0.340 175.769 176.117 -0.013 0.000 0.994 2 I CA -0.797 60.486 61.300 -0.028 0.000 1.158 2 I CB 1.924 39.896 38.000 -0.047 0.000 1.315 2 I HN -0.170 nan 8.210 nan 0.000 0.451 3 V N 7.379 127.293 119.914 -0.001 0.000 2.483 3 V HA 0.450 4.679 4.120 0.182 0.000 0.295 3 V C -0.001 176.103 176.094 0.017 0.000 1.035 3 V CA -0.573 61.735 62.300 0.013 0.000 0.896 3 V CB 1.868 33.702 31.823 0.017 0.000 0.986 3 V HN 0.473 nan 8.190 nan 0.000 0.447 4 L N 3.983 125.220 121.223 0.025 0.000 2.322 4 L HA 0.602 5.051 4.340 0.182 0.000 0.281 4 L C -0.073 176.826 176.870 0.049 0.000 1.014 4 L CA -0.232 54.625 54.840 0.029 0.000 0.815 4 L CB 2.071 44.133 42.059 0.005 0.000 1.247 4 L HN 0.587 nan 8.230 nan 0.000 0.421 5 T N 2.371 116.959 114.554 0.057 0.000 2.791 5 T HA 0.349 4.808 4.350 0.182 0.000 0.288 5 T C -0.426 174.327 174.700 0.089 0.000 0.999 5 T CA -0.604 61.536 62.100 0.068 0.000 0.952 5 T CB 1.274 70.177 68.868 0.059 0.000 0.938 5 T HN 0.458 nan 8.240 nan 0.000 0.444 6 Q N 1.963 121.823 119.800 0.100 0.000 2.271 6 Q HA 0.653 5.102 4.340 0.182 0.000 0.258 6 Q C -0.653 175.419 176.000 0.121 0.000 0.936 6 Q CA -0.595 55.290 55.803 0.136 0.000 0.909 6 Q CB 1.526 30.357 28.738 0.154 0.000 1.253 6 Q HN 0.595 nan 8.270 nan 0.000 0.440 7 S N 2.807 118.587 115.700 0.134 0.000 2.540 7 S HA 0.554 5.133 4.470 0.182 0.000 0.275 7 S C -2.610 172.048 174.600 0.097 0.000 1.123 7 S CA -1.245 57.014 58.200 0.099 0.000 0.907 7 S CB 1.856 65.102 63.200 0.077 0.000 1.081 7 S HN 0.398 nan 8.310 nan 0.000 0.476 8 P HA 0.341 nan 4.420 nan 0.000 0.274 8 P C 0.308 177.649 177.300 0.067 0.000 1.237 8 P CA -0.416 62.720 63.100 0.060 0.000 0.793 8 P CB 0.447 32.175 31.700 0.046 0.000 0.977 9 A N 1.946 124.799 122.820 0.056 0.000 1.898 9 A HA -0.004 4.425 4.320 0.182 0.000 0.216 9 A C 0.849 178.461 177.584 0.046 0.000 1.181 9 A CA 1.402 53.471 52.037 0.053 0.000 0.620 9 A CB -0.848 18.177 19.000 0.041 0.000 0.819 9 A HN 0.537 nan 8.150 nan 0.000 0.442 10 I N -0.877 119.717 120.570 0.040 0.000 2.447 10 I HA 0.417 4.696 4.170 0.182 0.000 0.287 10 I C -0.294 175.851 176.117 0.047 0.000 1.023 10 I CA -0.206 61.119 61.300 0.041 0.000 1.083 10 I CB 2.270 40.285 38.000 0.025 0.000 1.245 10 I HN 0.012 nan 8.210 nan 0.000 0.434 11 T N 4.136 118.726 114.554 0.059 0.000 2.901 11 T HA 0.910 5.369 4.350 0.182 0.000 0.293 11 T C -1.457 173.287 174.700 0.073 0.000 1.084 11 T CA -0.536 61.599 62.100 0.057 0.000 1.008 11 T CB 1.866 70.762 68.868 0.047 0.000 1.170 11 T HN 0.703 nan 8.240 nan 0.000 0.509 12 A N 1.091 123.952 122.820 0.068 0.000 2.486 12 A HA 0.942 5.371 4.320 0.182 0.000 0.300 12 A C -1.032 176.584 177.584 0.054 0.000 1.048 12 A CA -0.429 51.659 52.037 0.085 0.000 0.696 12 A CB 1.506 20.581 19.000 0.125 0.000 1.278 12 A HN 1.349 nan 8.150 nan 0.000 0.405 13 A N 0.862 123.708 122.820 0.045 0.000 2.486 13 A HA 0.795 5.224 4.320 0.182 0.000 0.300 13 A C -0.075 177.512 177.584 0.005 0.000 1.048 13 A CA -0.337 51.709 52.037 0.014 0.000 0.696 13 A CB 1.280 20.272 19.000 -0.012 0.000 1.278 13 A HN 1.025 nan 8.150 nan 0.000 0.405 14 S N 0.045 115.742 115.700 -0.006 0.000 2.632 14 S HA 0.450 5.029 4.470 0.182 0.000 0.267 14 S C 0.201 174.782 174.600 -0.032 0.000 1.276 14 S CA -0.368 57.819 58.200 -0.021 0.000 0.998 14 S CB 0.668 63.859 63.200 -0.015 0.000 0.953 14 S HN 0.804 nan 8.310 nan 0.000 0.547 15 L N 2.139 123.338 121.223 -0.039 0.000 2.455 15 L HA 0.442 4.891 4.340 0.182 0.000 0.272 15 L C 1.220 178.068 176.870 -0.036 0.000 1.174 15 L CA 1.385 56.202 54.840 -0.039 0.000 0.869 15 L CB -0.178 41.856 42.059 -0.041 0.000 1.130 15 L HN 0.907 nan 8.230 nan 0.000 0.474 16 G N 2.339 111.114 108.800 -0.042 0.000 2.155 16 G HA2 -0.303 3.766 3.960 0.182 0.000 0.257 16 G HA3 -0.303 3.766 3.960 0.182 0.000 0.257 16 G C 0.038 174.910 174.900 -0.047 0.000 0.983 16 G CA 0.569 45.643 45.100 -0.044 0.000 0.676 16 G HN 0.929 nan 8.290 nan 0.000 0.528 17 Q N -0.460 119.311 119.800 -0.048 0.000 2.226 17 Q HA 0.739 5.188 4.340 0.182 0.000 0.256 17 Q C 0.029 175.990 176.000 -0.066 0.000 0.962 17 Q CA -1.010 54.765 55.803 -0.047 0.000 0.887 17 Q CB 1.600 30.318 28.738 -0.033 0.000 1.282 17 Q HN 0.184 nan 8.270 nan 0.000 0.449 18 K N 1.558 121.920 120.400 -0.063 0.000 2.339 18 K HA 0.306 4.735 4.320 0.182 0.000 0.286 18 K C -1.194 175.360 176.600 -0.076 0.000 1.050 18 K CA -0.394 55.846 56.287 -0.078 0.000 0.956 18 K CB 0.607 33.068 32.500 -0.065 0.000 0.990 18 K HN 0.578 nan 8.250 nan 0.000 0.475 19 V N 1.907 121.759 119.914 -0.104 0.000 2.656 19 V HA 0.439 4.668 4.120 0.182 0.000 0.307 19 V C -0.446 175.576 176.094 -0.120 0.000 1.051 19 V CA -0.970 61.270 62.300 -0.100 0.000 0.893 19 V CB 1.849 33.605 31.823 -0.111 0.000 0.999 19 V HN 0.723 nan 8.190 nan 0.000 0.426 20 T N 5.513 120.014 114.554 -0.090 0.000 2.879 20 T HA 0.750 5.209 4.350 0.182 0.000 0.290 20 T C -0.463 174.203 174.700 -0.057 0.000 0.993 20 T CA -0.255 61.795 62.100 -0.084 0.000 0.975 20 T CB 1.437 70.275 68.868 -0.050 0.000 0.981 20 T HN 0.836 nan 8.240 nan 0.000 0.439 21 I N 0.498 121.023 120.570 -0.075 0.000 2.646 21 I HA 0.906 5.185 4.170 0.182 0.000 0.299 21 I C -0.106 176.076 176.117 0.107 0.000 1.036 21 I CA -0.822 60.481 61.300 0.005 0.000 1.074 21 I CB 2.492 40.481 38.000 -0.017 0.000 1.258 21 I HN 0.630 nan 8.210 nan 0.000 0.430 22 T N 1.712 116.389 114.554 0.204 0.000 2.916 22 T HA 0.626 5.085 4.350 0.182 0.000 0.292 22 T C -0.973 173.941 174.700 0.357 0.000 1.055 22 T CA -0.779 61.493 62.100 0.286 0.000 1.009 22 T CB 1.579 70.546 68.868 0.164 0.000 1.118 22 T HN 0.927 nan 8.240 nan 0.000 0.497 23 c N 3.442 122.264 118.600 0.370 0.000 2.442 23 c HA 0.825 5.504 4.570 0.182 0.000 0.335 23 c C -0.263 173.958 174.090 0.219 0.000 1.134 23 c CA -0.195 56.265 56.329 0.217 0.000 1.344 23 c CB -0.228 42.274 42.510 -0.013 0.000 1.956 23 c HN 1.163 nan 8.230 nan 0.000 0.438 24 S N 4.603 120.391 115.700 0.146 0.000 2.513 24 S HA 0.905 5.484 4.470 0.182 0.000 0.299 24 S C -0.464 174.195 174.600 0.099 0.000 1.087 24 S CA -0.431 57.848 58.200 0.131 0.000 1.012 24 S CB 1.810 65.060 63.200 0.083 0.000 1.044 24 S HN 1.513 nan 8.310 nan 0.000 0.485 25 A N 1.506 124.391 122.820 0.109 0.000 2.325 25 A HA 0.699 5.128 4.320 0.182 0.000 0.333 25 A C 1.049 178.660 177.584 0.044 0.000 1.155 25 A CA -0.347 51.732 52.037 0.071 0.000 0.814 25 A CB 0.971 20.026 19.000 0.091 0.000 1.206 25 A HN 1.486 nan 8.150 nan 0.000 0.482 26 S N 0.536 116.251 115.700 0.025 0.000 2.481 26 S HA 0.116 4.695 4.470 0.182 0.000 0.231 26 S C 0.728 175.334 174.600 0.009 0.000 0.996 26 S CA 0.889 59.098 58.200 0.015 0.000 0.942 26 S CB -0.668 62.537 63.200 0.009 0.000 0.768 26 S HN 1.883 nan 8.310 nan 0.000 0.520 27 S N -0.724 114.981 115.700 0.009 0.000 2.615 27 S HA 0.587 5.166 4.470 0.182 0.000 0.269 27 S C -0.653 173.955 174.600 0.013 0.000 1.161 27 S CA -0.772 57.430 58.200 0.003 0.000 0.817 27 S CB 1.060 64.253 63.200 -0.011 0.000 1.131 27 S HN 0.052 nan 8.310 nan 0.000 0.467 28 S N 0.637 116.342 115.700 0.009 0.000 2.546 28 S HA 0.423 5.002 4.470 0.182 0.000 0.290 28 S C 0.154 174.755 174.600 0.000 0.000 1.290 28 S CA -0.097 58.116 58.200 0.022 0.000 1.069 28 S CB -0.502 62.703 63.200 0.009 0.000 0.846 28 S HN 1.345 nan 8.310 nan 0.000 0.495 29 V N 2.740 122.674 119.914 0.033 0.000 2.769 29 V HA 0.581 4.810 4.120 0.182 0.000 0.312 29 V C 0.802 176.884 176.094 -0.020 0.000 1.058 29 V CA -0.598 61.685 62.300 -0.028 0.000 0.952 29 V CB 1.665 33.458 31.823 -0.049 0.000 1.019 29 V HN 0.742 nan 8.190 nan 0.000 0.445 30 S N 1.678 117.325 115.700 -0.088 0.000 2.395 30 S HA 0.107 4.686 4.470 0.182 0.000 0.225 30 S C 0.843 175.512 174.600 0.115 0.000 1.027 30 S CA 1.234 59.421 58.200 -0.022 0.000 0.965 30 S CB -0.036 63.038 63.200 -0.211 0.000 0.812 30 S HN 0.983 nan 8.310 nan 0.000 0.482 31 S N -0.829 114.923 115.700 0.086 0.000 2.588 31 S HA 0.711 5.290 4.470 0.182 0.000 0.269 31 S C -2.105 172.279 174.600 -0.359 0.000 1.157 31 S CA -0.714 57.465 58.200 -0.035 0.000 0.824 31 S CB 1.456 64.749 63.200 0.155 0.000 1.126 31 S HN 0.227 nan 8.310 nan 0.000 0.464 32 L N 3.306 124.136 121.223 -0.655 0.000 2.445 32 L HA 0.723 5.172 4.340 0.182 0.000 0.262 32 L C -1.493 174.873 176.870 -0.840 0.000 0.974 32 L CA -0.280 54.077 54.840 -0.806 0.000 0.822 32 L CB 1.804 43.235 42.059 -1.047 0.000 1.339 32 L HN 0.805 nan 8.230 nan 0.000 0.409 33 H N 1.702 120.621 119.070 -0.252 0.000 2.928 33 H HA 0.431 5.095 4.556 0.181 0.000 0.371 33 H C -1.809 173.336 175.328 -0.305 0.000 1.186 33 H CA -0.627 55.321 56.048 -0.166 0.000 1.134 33 H CB 1.478 31.163 29.762 -0.128 0.000 1.824 33 H HN 0.549 nan 8.280 nan 0.000 0.554 34 W N 0.791 122.049 121.300 -0.070 0.000 2.761 34 W HA 0.517 5.286 4.660 0.181 0.000 0.340 34 W C -1.060 175.334 176.519 -0.209 0.000 1.072 34 W CA -0.529 56.828 57.345 0.019 0.000 1.215 34 W CB 1.155 30.723 29.460 0.180 0.000 1.420 34 W HN 0.366 nan 8.180 nan 0.000 0.519 35 Y N 0.773 121.435 120.300 0.604 0.000 2.477 35 Y HA 0.356 5.015 4.550 0.181 0.000 0.347 35 Y C -0.118 175.925 175.900 0.238 0.000 0.981 35 Y CA -1.419 56.943 58.100 0.436 0.000 1.033 35 Y CB 2.103 40.785 38.460 0.369 0.000 1.245 35 Y HN 0.304 nan 8.280 nan 0.000 0.455 36 Q N 2.742 122.604 119.800 0.104 0.000 2.282 36 Q HA 0.440 4.889 4.340 0.182 0.000 0.260 36 Q C -1.486 174.391 176.000 -0.204 0.000 0.964 36 Q CA -0.800 54.724 55.803 -0.465 0.000 0.880 36 Q CB 1.990 29.997 28.738 -1.219 0.000 1.286 36 Q HN 0.837 nan 8.270 nan 0.000 0.445 37 Q N 3.051 122.702 119.800 -0.250 0.000 2.305 37 Q HA 0.405 4.854 4.340 0.182 0.000 0.271 37 Q C -1.734 174.171 176.000 -0.159 0.000 1.046 37 Q CA -0.532 55.219 55.803 -0.087 0.000 0.798 37 Q CB 1.865 30.668 28.738 0.109 0.000 1.286 37 Q HN 0.505 nan 8.270 nan 0.000 0.435 38 K N 0.925 121.262 120.400 -0.106 0.000 2.208 38 K HA 0.430 4.859 4.320 0.182 0.000 0.247 38 K C 0.785 177.365 176.600 -0.033 0.000 0.953 38 K CA -0.359 55.879 56.287 -0.082 0.000 0.837 38 K CB 1.559 34.013 32.500 -0.075 0.000 1.131 38 K HN 0.773 nan 8.250 nan 0.000 0.431 39 S N 0.691 116.380 115.700 -0.018 0.000 2.225 39 S HA -0.304 4.275 4.470 0.182 0.000 0.410 39 S C 1.320 175.923 174.600 0.006 0.000 1.068 39 S CA 1.937 60.138 58.200 0.003 0.000 2.275 39 S CB -0.771 62.433 63.200 0.007 0.000 1.740 39 S HN 0.887 nan 8.310 nan 0.000 0.508 40 G N 2.100 110.902 108.800 0.003 0.000 4.486 40 G HA2 0.491 4.560 3.960 0.182 0.000 0.306 40 G HA3 0.491 4.560 3.960 0.182 0.000 0.306 40 G C -0.160 174.739 174.900 -0.002 0.000 1.331 40 G CA 0.190 45.292 45.100 0.003 0.000 1.113 40 G HN 0.779 nan 8.290 nan 0.000 0.594 41 T N -2.941 111.610 114.554 -0.004 0.000 2.906 41 T HA 0.670 5.129 4.350 0.182 0.000 0.295 41 T C 0.127 174.822 174.700 -0.008 0.000 1.075 41 T CA -0.564 61.535 62.100 -0.003 0.000 1.005 41 T CB 1.909 70.779 68.868 0.002 0.000 1.136 41 T HN -0.032 nan 8.240 nan 0.000 0.498 42 S N 2.705 118.400 115.700 -0.008 0.000 2.579 42 S HA 0.387 4.966 4.470 0.182 0.000 0.275 42 S C -2.324 172.277 174.600 0.001 0.000 1.345 42 S CA -0.680 57.508 58.200 -0.020 0.000 1.031 42 S CB -0.253 62.937 63.200 -0.017 0.000 0.892 42 S HN 0.660 nan 8.310 nan 0.000 0.529 43 P HA 0.113 nan 4.420 nan 0.000 0.268 43 P C -0.679 176.706 177.300 0.141 0.000 1.204 43 P CA -0.065 63.063 63.100 0.046 0.000 0.768 43 P CB 0.334 31.998 31.700 -0.060 0.000 0.842 44 K N 4.467 125.005 120.400 0.230 0.000 2.213 44 K HA 0.360 4.789 4.320 0.182 0.000 0.270 44 K C -2.572 174.342 176.600 0.523 0.000 1.002 44 K CA -2.140 54.344 56.287 0.329 0.000 0.868 44 K CB 0.706 33.424 32.500 0.364 0.000 1.093 44 K HN 0.245 nan 8.250 nan 0.000 0.454 45 P HA -0.058 nan 4.420 nan 0.000 0.262 45 P C -0.150 177.347 177.300 0.328 0.000 1.199 45 P CA 0.167 63.485 63.100 0.363 0.000 0.763 45 P CB 0.411 32.239 31.700 0.212 0.000 0.790 46 W N 4.718 126.018 121.300 0.000 0.000 3.517 46 W HA 0.288 5.057 4.660 0.182 0.000 0.234 46 W C -0.299 176.249 176.519 0.050 0.000 0.972 46 W CA 0.270 57.624 57.345 0.015 0.000 2.002 46 W CB 0.476 29.956 29.460 0.033 0.000 1.018 46 W HN 0.102 nan 8.180 nan 0.000 0.712 47 I N 1.453 122.188 120.570 0.275 0.000 2.498 47 I HA 0.221 4.500 4.170 0.182 0.000 0.290 47 I C -1.045 175.252 176.117 0.300 0.000 1.032 47 I CA -1.132 60.300 61.300 0.220 0.000 1.073 47 I CB 1.890 40.024 38.000 0.224 0.000 1.251 47 I HN -0.114 nan 8.210 nan 0.000 0.426 48 Y N 1.782 122.161 120.300 0.132 0.000 2.536 48 Y HA 0.594 5.253 4.550 0.181 0.000 0.347 48 Y C 0.056 176.104 175.900 0.247 0.000 1.000 48 Y CA -1.772 56.461 58.100 0.223 0.000 1.051 48 Y CB 0.980 39.459 38.460 0.032 0.000 1.259 48 Y HN 0.681 nan 8.280 nan 0.000 0.468 49 E N 3.166 123.635 120.200 0.448 0.000 2.228 49 E HA -0.303 4.156 4.350 0.182 0.000 0.213 49 E C 0.078 176.701 176.600 0.039 0.000 1.282 49 E CA 1.191 57.691 56.400 0.168 0.000 0.707 49 E CB -1.388 28.409 29.700 0.161 0.000 1.150 49 E HN 0.867 nan 8.360 nan 0.000 0.362 50 I N -3.120 117.475 120.570 0.042 0.000 4.407 50 I HA -0.492 3.787 4.170 0.182 0.000 0.066 50 I C 1.413 177.611 176.117 0.136 0.000 0.591 50 I CA 2.205 63.572 61.300 0.113 0.000 1.050 50 I CB -1.502 36.601 38.000 0.171 0.000 0.939 50 I HN 0.469 nan 8.210 nan 0.000 0.169 51 S N -0.651 115.069 115.700 0.034 0.000 2.733 51 S HA 0.350 4.929 4.470 0.182 0.000 0.247 51 S C 0.281 174.821 174.600 -0.101 0.000 1.043 51 S CA -0.592 57.608 58.200 -0.001 0.000 1.066 51 S CB 0.273 63.481 63.200 0.014 0.000 1.045 51 S HN 0.345 nan 8.310 nan 0.000 0.586 52 K N 2.205 122.452 120.400 -0.255 0.000 2.234 52 K HA 0.432 4.861 4.320 0.182 0.000 0.282 52 K C -0.600 175.783 176.600 -0.363 0.000 1.039 52 K CA -0.336 55.682 56.287 -0.448 0.000 0.928 52 K CB 1.042 32.952 32.500 -0.984 0.000 1.039 52 K HN 0.324 nan 8.250 nan 0.000 0.470 53 L N 2.861 123.971 121.223 -0.189 0.000 2.331 53 L HA 0.283 4.732 4.340 0.182 0.000 0.278 53 L C 0.725 177.601 176.870 0.010 0.000 1.106 53 L CA -0.638 54.131 54.840 -0.120 0.000 0.824 53 L CB 0.993 42.973 42.059 -0.132 0.000 1.142 53 L HN 0.722 nan 8.230 nan 0.000 0.443 54 A N 2.515 125.347 122.820 0.020 0.000 2.386 54 A HA 0.167 4.596 4.320 0.182 0.000 0.246 54 A C 1.470 179.010 177.584 -0.074 0.000 1.089 54 A CA 0.337 52.416 52.037 0.070 0.000 0.790 54 A CB 0.600 19.602 19.000 0.002 0.000 1.042 54 A HN 0.865 nan 8.150 nan 0.000 0.497 55 S N 0.503 116.173 115.700 -0.049 0.000 2.427 55 S HA -0.227 4.352 4.470 0.182 0.000 0.261 55 S C 1.386 175.926 174.600 -0.100 0.000 1.091 55 S CA 2.356 60.520 58.200 -0.061 0.000 1.251 55 S CB -0.572 62.600 63.200 -0.048 0.000 1.160 55 S HN 1.530 nan 8.310 nan 0.000 0.436 56 G N 0.823 109.537 108.800 -0.144 0.000 4.486 56 G HA2 0.497 4.566 3.960 0.182 0.000 0.306 56 G HA3 0.497 4.566 3.960 0.182 0.000 0.306 56 G C -0.632 174.102 174.900 -0.276 0.000 1.331 56 G CA -0.328 44.686 45.100 -0.144 0.000 1.113 56 G HN 0.372 nan 8.290 nan 0.000 0.594 57 V N 1.838 121.505 119.914 -0.412 0.000 2.465 57 V HA 0.301 4.530 4.120 0.182 0.000 0.279 57 V C -1.703 174.250 176.094 -0.235 0.000 1.045 57 V CA -1.576 60.321 62.300 -0.672 0.000 0.938 57 V CB 1.726 32.876 31.823 -1.121 0.000 0.986 57 V HN 0.231 nan 8.190 nan 0.000 0.467 58 P HA 0.151 nan 4.420 nan 0.000 0.269 58 P C 0.528 177.937 177.300 0.182 0.000 1.209 58 P CA -0.188 63.005 63.100 0.156 0.000 0.776 58 P CB 0.743 32.634 31.700 0.317 0.000 0.876 59 A N 3.582 126.455 122.820 0.089 0.000 2.178 59 A HA -0.200 4.229 4.320 0.182 0.000 0.218 59 A C 1.932 179.543 177.584 0.045 0.000 1.157 59 A CA 1.228 53.297 52.037 0.054 0.000 0.689 59 A CB -0.859 18.153 19.000 0.020 0.000 0.787 59 A HN 0.686 nan 8.150 nan 0.000 0.465 60 R N -1.782 118.738 120.500 0.033 0.000 2.237 60 R HA 0.059 4.508 4.340 0.182 0.000 0.219 60 R C -0.422 175.765 176.300 -0.189 0.000 1.080 60 R CA 0.367 56.404 56.100 -0.107 0.000 0.995 60 R CB -0.434 29.754 30.300 -0.187 0.000 0.875 60 R HN 0.343 nan 8.270 nan 0.000 0.462 61 F N 1.698 121.646 119.950 -0.004 0.000 2.385 61 F HA 0.353 4.989 4.527 0.181 0.000 0.336 61 F C 0.483 176.250 175.800 -0.054 0.000 1.100 61 F CA -0.367 57.626 58.000 -0.012 0.000 1.116 61 F CB 1.720 40.765 39.000 0.075 0.000 1.166 61 F HN 0.077 nan 8.300 nan 0.000 0.511 62 S N 0.725 116.490 115.700 0.109 0.000 2.537 62 S HA 0.871 5.450 4.470 0.182 0.000 0.270 62 S C -0.842 173.744 174.600 -0.024 0.000 1.142 62 S CA -0.842 57.372 58.200 0.024 0.000 0.870 62 S CB 1.595 64.790 63.200 -0.008 0.000 1.112 62 S HN 0.989 nan 8.310 nan 0.000 0.466 63 G N -0.004 108.791 108.800 -0.008 0.000 2.524 63 G HA2 0.732 4.801 3.960 0.182 0.000 0.310 63 G HA3 0.732 4.801 3.960 0.182 0.000 0.310 63 G C -1.026 173.920 174.900 0.076 0.000 1.279 63 G CA -0.664 44.446 45.100 0.016 0.000 0.974 63 G HN 0.981 nan 8.290 nan 0.000 0.484 64 S N -0.787 114.996 115.700 0.139 0.000 2.671 64 S HA 0.943 5.522 4.470 0.182 0.000 0.277 64 S C -0.118 174.616 174.600 0.222 0.000 1.165 64 S CA 0.619 58.899 58.200 0.134 0.000 0.822 64 S CB 1.496 64.733 63.200 0.062 0.000 1.150 64 S HN 2.527 nan 8.310 nan 0.000 0.479 65 G N 0.740 109.603 108.800 0.106 0.000 2.392 65 G HA2 0.374 4.443 3.960 0.182 0.000 0.677 65 G HA3 0.374 4.443 3.960 0.182 0.000 0.677 65 G C -0.976 173.842 174.900 -0.136 0.000 1.334 65 G CA -0.057 44.990 45.100 -0.088 0.000 0.961 65 G HN 1.201 nan 8.290 nan 0.000 0.616 66 S N -1.281 114.129 115.700 -0.483 0.000 2.578 66 S HA 0.794 5.373 4.470 0.182 0.000 0.272 66 S C 1.003 175.401 174.600 -0.338 0.000 1.145 66 S CA 1.224 59.281 58.200 -0.238 0.000 0.835 66 S CB 1.096 64.263 63.200 -0.055 0.000 1.104 66 S HN 2.879 nan 8.310 nan 0.000 0.458 67 G N 1.940 110.693 108.800 -0.077 0.000 5.206 67 G HA2 -0.341 3.728 3.960 0.182 0.000 0.328 67 G HA3 -0.341 3.728 3.960 0.182 0.000 0.328 67 G C 0.882 175.788 174.900 0.011 0.000 1.382 67 G CA 1.467 46.554 45.100 -0.023 0.000 0.994 67 G HN 0.945 nan 8.290 nan 0.000 0.800 68 T N -0.521 113.959 114.554 -0.124 0.000 2.966 68 T HA 0.508 4.967 4.350 0.182 0.000 0.254 68 T C 0.571 175.203 174.700 -0.115 0.000 0.961 68 T CA 1.340 63.425 62.100 -0.026 0.000 0.915 68 T CB 0.273 69.135 68.868 -0.010 0.000 1.186 68 T HN 0.864 nan 8.240 nan 0.000 0.505 69 S N 0.831 116.311 115.700 -0.367 0.000 2.473 69 S HA 0.735 5.314 4.470 0.182 0.000 0.307 69 S C -1.777 172.530 174.600 -0.488 0.000 1.094 69 S CA -0.529 57.534 58.200 -0.229 0.000 1.070 69 S CB 0.494 63.634 63.200 -0.100 0.000 1.019 69 S HN 0.280 nan 8.310 nan 0.000 0.480 70 Y N 1.415 121.786 120.300 0.119 0.000 2.545 70 Y HA 0.657 5.316 4.550 0.182 0.000 0.348 70 Y C 0.395 176.478 175.900 0.305 0.000 1.002 70 Y CA -0.787 57.437 58.100 0.205 0.000 1.039 70 Y CB 2.428 41.020 38.460 0.219 0.000 1.271 70 Y HN 0.562 nan 8.280 nan 0.000 0.467 71 S N 1.890 117.860 115.700 0.449 0.000 2.569 71 S HA 0.681 5.260 4.470 0.182 0.000 0.280 71 S C -1.784 172.819 174.600 0.005 0.000 1.111 71 S CA -0.766 57.582 58.200 0.246 0.000 0.887 71 S CB 1.900 65.156 63.200 0.094 0.000 1.095 71 S HN 0.581 nan 8.310 nan 0.000 0.476 72 L N 2.003 123.024 121.223 -0.335 0.000 2.385 72 L HA 0.749 5.198 4.340 0.182 0.000 0.273 72 L C -1.120 175.552 176.870 -0.329 0.000 0.990 72 L CA 0.055 54.511 54.840 -0.640 0.000 0.821 72 L CB 1.915 43.133 42.059 -1.401 0.000 1.279 72 L HN 0.644 nan 8.230 nan 0.000 0.412 73 T N 5.500 119.921 114.554 -0.223 0.000 2.876 73 T HA 0.615 5.074 4.350 0.182 0.000 0.289 73 T C -0.625 173.944 174.700 -0.217 0.000 1.014 73 T CA -0.304 61.688 62.100 -0.179 0.000 0.986 73 T CB 1.619 70.417 68.868 -0.117 0.000 1.021 73 T HN 0.392 nan 8.240 nan 0.000 0.458 74 I N 2.718 123.117 120.570 -0.285 0.000 2.410 74 I HA 0.341 4.620 4.170 0.182 0.000 0.286 74 I C 1.187 177.143 176.117 -0.269 0.000 1.009 74 I CA -0.810 60.228 61.300 -0.437 0.000 1.111 74 I CB 1.516 39.181 38.000 -0.558 0.000 1.262 74 I HN 0.596 nan 8.210 nan 0.000 0.443 75 N N 2.832 121.389 118.700 -0.238 0.000 2.142 75 N HA -0.027 4.822 4.740 0.182 0.000 0.186 75 N C 0.115 175.547 175.510 -0.131 0.000 1.023 75 N CA 1.237 54.197 53.050 -0.149 0.000 0.852 75 N CB 0.423 38.842 38.487 -0.114 0.000 0.998 75 N HN 0.537 nan 8.380 nan 0.000 0.424 76 T N 1.272 115.733 114.554 -0.154 0.000 2.906 76 T HA 0.221 4.680 4.350 0.182 0.000 0.302 76 T C -0.448 174.168 174.700 -0.140 0.000 1.002 76 T CA -0.571 61.461 62.100 -0.115 0.000 0.988 76 T CB 1.854 70.674 68.868 -0.080 0.000 0.972 76 T HN -0.024 nan 8.240 nan 0.000 0.447 77 M N 4.362 123.891 119.600 -0.118 0.000 2.246 77 M HA 0.223 4.812 4.480 0.182 0.000 0.350 77 M C -0.101 176.163 176.300 -0.060 0.000 1.406 77 M CA 0.445 55.684 55.300 -0.101 0.000 1.089 77 M CB 0.044 32.601 32.600 -0.071 0.000 1.782 77 M HN 0.304 nan 8.290 nan 0.000 0.457 78 E N 3.430 123.607 120.200 -0.038 0.000 2.221 78 E HA 0.485 4.944 4.350 0.182 0.000 0.268 78 E C 0.514 177.124 176.600 0.018 0.000 0.933 78 E CA 0.135 56.534 56.400 -0.001 0.000 0.809 78 E CB 1.541 31.258 29.700 0.028 0.000 1.190 78 E HN 0.820 nan 8.360 nan 0.000 0.406 79 A N 2.420 125.244 122.820 0.007 0.000 1.948 79 A HA -0.261 4.168 4.320 0.182 0.000 0.220 79 A C 1.618 179.214 177.584 0.020 0.000 1.177 79 A CA 2.259 54.294 52.037 -0.003 0.000 0.636 79 A CB -0.616 18.372 19.000 -0.022 0.000 0.815 79 A HN 0.712 nan 8.150 nan 0.000 0.449 80 E N -0.593 119.637 120.200 0.049 0.000 2.478 80 E HA -0.136 4.323 4.350 0.182 0.000 0.198 80 E C 0.258 176.932 176.600 0.124 0.000 1.046 80 E CA 0.948 57.394 56.400 0.076 0.000 0.870 80 E CB -0.246 29.514 29.700 0.100 0.000 0.818 80 E HN 0.494 nan 8.360 nan 0.000 0.527 81 D N 1.475 121.969 120.400 0.157 0.000 2.355 81 D HA 0.067 4.815 4.640 0.182 0.000 0.218 81 D C 0.259 176.689 176.300 0.216 0.000 1.004 81 D CA 0.495 54.655 54.000 0.266 0.000 0.880 81 D CB 0.189 41.154 40.800 0.276 0.000 0.911 81 D HN 0.283 nan 8.370 nan 0.000 0.528 82 A N 0.841 123.726 122.820 0.108 0.000 2.473 82 A HA 0.506 4.935 4.320 0.182 0.000 0.282 82 A C 0.385 177.977 177.584 0.013 0.000 1.163 82 A CA 0.306 52.388 52.037 0.075 0.000 0.827 82 A CB -0.167 18.852 19.000 0.031 0.000 1.098 82 A HN 0.190 nan 8.150 nan 0.000 0.515 83 A N 2.586 125.397 122.820 -0.015 0.000 2.511 83 A HA 0.672 5.101 4.320 0.182 0.000 0.293 83 A C -1.114 176.313 177.584 -0.263 0.000 1.098 83 A CA -0.646 51.263 52.037 -0.214 0.000 0.643 83 A CB 0.240 18.944 19.000 -0.493 0.000 1.302 83 A HN 0.699 nan 8.150 nan 0.000 0.446 84 I N 0.438 120.783 120.570 -0.375 0.000 2.392 84 I HA 0.480 4.759 4.170 0.182 0.000 0.295 84 I C -1.304 174.459 176.117 -0.589 0.000 0.985 84 I CA -0.182 60.896 61.300 -0.369 0.000 1.221 84 I CB 1.180 38.956 38.000 -0.373 0.000 1.366 84 I HN 0.518 nan 8.210 nan 0.000 0.467 85 Y N 5.342 125.523 120.300 -0.198 0.000 2.328 85 Y HA 0.485 5.144 4.550 0.182 0.000 0.336 85 Y C -0.913 175.031 175.900 0.074 0.000 0.960 85 Y CA -0.590 57.518 58.100 0.013 0.000 1.134 85 Y CB 1.108 39.640 38.460 0.120 0.000 1.166 85 Y HN 0.330 nan 8.280 nan 0.000 0.464 86 Y N 2.489 123.057 120.300 0.447 0.000 2.335 86 Y HA 0.473 5.132 4.550 0.181 0.000 0.338 86 Y C 0.377 176.474 175.900 0.329 0.000 0.977 86 Y CA -1.452 56.875 58.100 0.378 0.000 1.114 86 Y CB 1.049 39.714 38.460 0.341 0.000 1.182 86 Y HN 0.734 nan 8.280 nan 0.000 0.463 87 c N 2.851 121.523 118.600 0.121 0.000 2.351 87 c HA 0.801 5.480 4.570 0.182 0.000 0.359 87 c C -0.490 173.550 174.090 -0.082 0.000 1.193 87 c CA -0.591 55.461 56.329 -0.462 0.000 2.270 87 c CB 1.309 43.108 42.510 -1.185 0.000 2.369 87 c HN 0.863 nan 8.230 nan 0.000 0.553 88 Q N 1.607 121.275 119.800 -0.219 0.000 2.284 88 Q HA 0.436 4.885 4.340 0.182 0.000 0.269 88 Q C -1.455 174.381 176.000 -0.274 0.000 1.026 88 Q CA -0.021 55.634 55.803 -0.247 0.000 0.831 88 Q CB 2.331 30.894 28.738 -0.292 0.000 1.322 88 Q HN 1.006 nan 8.270 nan 0.000 0.419 89 Q N 2.043 121.697 119.800 -0.244 0.000 2.241 89 Q HA 0.700 5.149 4.340 0.182 0.000 0.262 89 Q C -1.502 174.487 176.000 -0.019 0.000 1.014 89 Q CA -0.561 55.129 55.803 -0.189 0.000 0.885 89 Q CB 1.616 30.248 28.738 -0.177 0.000 1.311 89 Q HN 0.547 nan 8.270 nan 0.000 0.461 90 W N 1.025 122.241 121.300 -0.141 0.000 2.839 90 W HA 0.696 5.465 4.660 0.181 0.000 0.334 90 W C -1.631 174.872 176.519 -0.028 0.000 1.064 90 W CA -0.430 56.888 57.345 -0.045 0.000 1.236 90 W CB 2.268 31.760 29.460 0.054 0.000 1.405 90 W HN 0.702 nan 8.180 nan 0.000 0.478 91 T N 6.132 120.225 114.554 -0.768 0.000 3.348 91 T HA 0.072 4.531 4.350 0.182 0.000 0.328 91 T C -1.253 172.978 174.700 -0.782 0.000 0.913 91 T CA -0.488 61.146 62.100 -0.778 0.000 1.043 91 T CB -0.116 68.534 68.868 -0.364 0.000 1.021 91 T HN 0.304 nan 8.240 nan 0.000 0.461 92 Y N 5.850 125.498 120.300 -1.087 0.000 2.944 92 Y HA 0.141 4.800 4.550 0.182 0.000 0.340 92 Y C -1.075 174.701 175.900 -0.207 0.000 1.275 92 Y CA -0.554 57.292 58.100 -0.424 0.000 1.590 92 Y CB 0.756 39.129 38.460 -0.144 0.000 1.218 92 Y HN 0.388 nan 8.280 nan 0.000 0.576 93 P HA 0.170 nan 4.420 nan 0.000 0.257 93 P C -1.290 175.780 177.300 -0.384 0.000 1.737 93 P CA 0.052 62.547 63.100 -1.008 0.000 1.130 93 P CB 0.167 31.241 31.700 -1.044 0.000 1.572 94 L N 0.220 121.285 121.223 -0.264 0.000 2.354 94 L HA 0.588 5.037 4.340 0.182 0.000 0.269 94 L C -1.041 175.811 176.870 -0.030 0.000 1.005 94 L CA -1.053 53.714 54.840 -0.121 0.000 0.819 94 L CB 1.963 43.939 42.059 -0.137 0.000 1.311 94 L HN -0.189 nan 8.230 nan 0.000 0.423 95 I N 2.923 123.502 120.570 0.014 0.000 2.498 95 I HA 0.537 4.816 4.170 0.182 0.000 0.290 95 I C -0.757 175.320 176.117 -0.065 0.000 1.032 95 I CA -0.135 61.162 61.300 -0.004 0.000 1.073 95 I CB 2.272 40.281 38.000 0.015 0.000 1.251 95 I HN 0.577 nan 8.210 nan 0.000 0.426 96 T N 5.389 119.861 114.554 -0.137 0.000 2.893 96 T HA 0.588 5.047 4.350 0.182 0.000 0.293 96 T C -0.885 173.706 174.700 -0.181 0.000 1.027 96 T CA -0.506 61.549 62.100 -0.075 0.000 0.988 96 T CB 1.191 70.040 68.868 -0.032 0.000 1.043 96 T HN 0.074 nan 8.240 nan 0.000 0.461 97 F N 1.036 120.986 119.950 -0.001 0.000 2.469 97 F HA 0.635 5.271 4.527 0.183 0.000 0.332 97 F C 1.142 176.965 175.800 0.038 0.000 1.103 97 F CA -0.659 57.346 58.000 0.008 0.000 0.979 97 F CB 1.493 40.461 39.000 -0.054 0.000 1.137 97 F HN 0.728 nan 8.300 nan 0.000 0.463 98 G N 0.524 109.479 108.800 0.258 0.000 2.634 98 G HA2 0.397 4.466 3.960 0.182 0.000 0.255 98 G HA3 0.397 4.466 3.960 0.182 0.000 0.255 98 G C 0.662 175.742 174.900 0.300 0.000 1.205 98 G CA -0.155 45.065 45.100 0.200 0.000 0.884 98 G HN 0.888 nan 8.290 nan 0.000 0.549 99 A N -0.714 122.237 122.820 0.218 0.000 2.168 99 A HA 0.506 4.935 4.320 0.182 0.000 0.215 99 A C 1.535 179.253 177.584 0.223 0.000 1.152 99 A CA 1.471 53.639 52.037 0.217 0.000 0.716 99 A CB -0.945 18.132 19.000 0.128 0.000 0.794 99 A HN 2.581 nan 8.150 nan 0.000 0.465 100 G N -2.479 106.419 108.800 0.164 0.000 2.690 100 G HA2 0.075 4.144 3.960 0.182 0.000 0.686 100 G HA3 0.075 4.144 3.960 0.182 0.000 0.686 100 G C -0.457 174.425 174.900 -0.029 0.000 1.277 100 G CA -0.334 44.679 45.100 -0.146 0.000 0.799 100 G HN 0.645 nan 8.290 nan 0.000 0.613 101 T N 1.139 115.687 114.554 -0.011 0.000 2.809 101 T HA 0.540 4.999 4.350 0.182 0.000 0.284 101 T C 0.194 174.924 174.700 0.050 0.000 0.992 101 T CA -0.490 61.657 62.100 0.078 0.000 0.957 101 T CB 1.510 70.482 68.868 0.173 0.000 0.942 101 T HN 0.774 nan 8.240 nan 0.000 0.439 102 K N 3.649 124.070 120.400 0.035 0.000 2.285 102 K HA 0.516 4.945 4.320 0.182 0.000 0.286 102 K C -0.936 175.721 176.600 0.094 0.000 1.072 102 K CA -0.664 55.646 56.287 0.037 0.000 0.913 102 K CB 0.226 32.739 32.500 0.021 0.000 1.067 102 K HN 0.376 nan 8.250 nan 0.000 0.479 103 L N 3.411 124.717 121.223 0.138 0.000 2.305 103 L HA 0.473 4.922 4.340 0.182 0.000 0.284 103 L C -0.854 176.095 176.870 0.131 0.000 1.013 103 L CA -0.026 54.905 54.840 0.152 0.000 0.819 103 L CB 1.428 43.612 42.059 0.209 0.000 1.227 103 L HN 0.812 nan 8.230 nan 0.000 0.417 104 E N 3.866 124.142 120.200 0.127 0.000 2.207 104 E HA 0.359 4.818 4.350 0.182 0.000 0.270 104 E C -1.500 175.172 176.600 0.121 0.000 0.927 104 E CA -1.015 55.476 56.400 0.152 0.000 0.799 104 E CB 1.900 31.733 29.700 0.221 0.000 1.172 104 E HN 0.721 nan 8.360 nan 0.000 0.404 105 L N 3.991 125.268 121.223 0.089 0.000 2.281 105 L HA 0.278 4.727 4.340 0.182 0.000 0.285 105 L C -0.153 176.720 176.870 0.004 0.000 1.074 105 L CA -0.140 54.713 54.840 0.021 0.000 0.817 105 L CB 0.588 42.627 42.059 -0.034 0.000 1.168 105 L HN 0.355 nan 8.230 nan 0.000 0.434 106 K N 6.060 126.465 120.400 0.008 0.000 2.312 106 K HA 0.258 4.687 4.320 0.182 0.000 0.287 106 K C -0.444 176.038 176.600 -0.198 0.000 1.062 106 K CA -0.239 56.050 56.287 0.003 0.000 0.934 106 K CB 0.575 33.121 32.500 0.077 0.000 1.027 106 K HN 0.641 nan 8.250 nan 0.000 0.478 107 R N 1.566 121.747 120.500 -0.532 0.000 2.922 107 R HA 0.499 4.948 4.340 0.182 0.000 0.256 107 R C -1.134 174.980 176.300 -0.310 0.000 1.138 107 R CA -0.635 55.168 56.100 -0.495 0.000 0.995 107 R CB 1.601 31.462 30.300 -0.732 0.000 1.226 107 R HN 0.649 nan 8.270 nan 0.000 0.481 108 A N 1.136 123.871 122.820 -0.142 0.000 2.386 108 A HA 0.206 4.635 4.320 0.182 0.000 0.248 108 A C -0.652 177.027 177.584 0.159 0.000 1.082 108 A CA -0.211 51.842 52.037 0.025 0.000 0.789 108 A CB 0.082 19.094 19.000 0.021 0.000 1.025 108 A HN 0.630 nan 8.150 nan 0.000 0.490 109 D N 0.315 120.855 120.400 0.233 0.000 2.443 109 D HA 0.449 5.198 4.640 0.182 0.000 0.239 109 D C 0.060 176.518 176.300 0.263 0.000 1.136 109 D CA 1.592 55.781 54.000 0.314 0.000 0.879 109 D CB 0.842 41.776 40.800 0.225 0.000 1.195 109 D HN 0.778 nan 8.370 nan 0.000 0.443 110 A N 1.190 124.213 122.820 0.339 0.000 2.437 110 A HA 0.672 5.101 4.320 0.182 0.000 0.293 110 A C -0.564 177.158 177.584 0.230 0.000 1.038 110 A CA -0.680 51.504 52.037 0.245 0.000 0.708 110 A CB 1.319 20.445 19.000 0.211 0.000 1.251 110 A HN 0.550 nan 8.150 nan 0.000 0.409 111 A N 4.035 126.943 122.820 0.147 0.000 2.388 111 A HA 0.719 5.148 4.320 0.182 0.000 0.257 111 A C -2.178 175.427 177.584 0.036 0.000 1.095 111 A CA -1.220 50.853 52.037 0.061 0.000 0.791 111 A CB -0.330 18.713 19.000 0.072 0.000 1.029 111 A HN 0.594 nan 8.150 nan 0.000 0.489 112 P HA 0.206 nan 4.420 nan 0.000 0.274 112 P C -0.462 176.866 177.300 0.047 0.000 1.231 112 P CA 0.042 63.175 63.100 0.054 0.000 0.790 112 P CB 0.656 32.276 31.700 -0.133 0.000 0.951 113 T N 1.712 116.320 114.554 0.090 0.000 2.749 113 T HA 0.319 4.778 4.350 0.182 0.000 0.287 113 T C 0.060 174.809 174.700 0.082 0.000 0.970 113 T CA -0.329 61.813 62.100 0.070 0.000 0.980 113 T CB 0.414 69.325 68.868 0.071 0.000 0.924 113 T HN 0.078 nan 8.240 nan 0.000 0.456 114 V N 3.757 123.700 119.914 0.048 0.000 2.472 114 V HA 0.614 4.843 4.120 0.182 0.000 0.290 114 V C 0.017 176.151 176.094 0.066 0.000 1.037 114 V CA -0.652 61.675 62.300 0.046 0.000 0.908 114 V CB 1.714 33.523 31.823 -0.025 0.000 0.985 114 V HN 0.983 nan 8.190 nan 0.000 0.454 115 S N 5.290 121.066 115.700 0.126 0.000 2.538 115 S HA 0.659 5.238 4.470 0.182 0.000 0.288 115 S C -0.906 173.761 174.600 0.111 0.000 1.108 115 S CA -0.527 57.736 58.200 0.104 0.000 0.971 115 S CB 2.128 65.453 63.200 0.208 0.000 1.041 115 S HN 0.520 nan 8.310 nan 0.000 0.483 116 I N 2.597 123.153 120.570 -0.023 0.000 2.433 116 I HA 0.560 4.839 4.170 0.182 0.000 0.292 116 I C -1.817 174.240 176.117 -0.099 0.000 1.001 116 I CA -1.185 60.170 61.300 0.092 0.000 1.119 116 I CB 1.089 39.194 38.000 0.175 0.000 1.289 116 I HN 0.652 nan 8.210 nan 0.000 0.438 117 F N 8.276 128.274 119.950 0.080 0.000 2.477 117 F HA 0.480 5.028 4.527 0.035 0.000 0.335 117 F C -2.025 173.713 175.800 -0.104 0.000 1.130 117 F CA -1.885 56.090 58.000 -0.043 0.000 0.948 117 F CB 1.668 40.642 39.000 -0.044 0.000 1.154 117 F HN 0.289 nan 8.300 nan 0.000 0.439 118 P HA 0.218 nan 4.420 nan 0.000 0.274 118 P C -2.637 174.540 177.300 -0.205 0.000 1.246 118 P CA -1.555 61.285 63.100 -0.433 0.000 0.795 118 P CB -0.053 31.100 31.700 -0.912 0.000 1.006 119 P HA 0.087 nan 4.420 nan 0.000 0.269 119 P C 0.135 177.317 177.300 -0.197 0.000 1.215 119 P CA 0.233 63.148 63.100 -0.308 0.000 0.780 119 P CB 0.199 31.553 31.700 -0.576 0.000 0.898 120 S N 0.340 115.956 115.700 -0.139 0.000 2.576 120 S HA 0.079 4.658 4.470 0.182 0.000 0.276 120 S C 1.594 176.146 174.600 -0.080 0.000 1.339 120 S CA 0.007 58.156 58.200 -0.085 0.000 1.039 120 S CB 0.154 63.314 63.200 -0.068 0.000 0.902 120 S HN 0.562 nan 8.310 nan 0.000 0.516 121 S N 2.831 118.503 115.700 -0.047 0.000 2.402 121 S HA -0.125 4.454 4.470 0.182 0.000 0.229 121 S C 1.347 175.930 174.600 -0.029 0.000 1.021 121 S CA 1.011 59.194 58.200 -0.029 0.000 0.974 121 S CB -0.476 62.717 63.200 -0.012 0.000 0.800 121 S HN 0.707 nan 8.310 nan 0.000 0.484 122 E N 1.659 121.840 120.200 -0.032 0.000 2.058 122 E HA -0.158 4.301 4.350 0.182 0.000 0.194 122 E C 2.243 178.820 176.600 -0.038 0.000 0.997 122 E CA 1.544 57.926 56.400 -0.029 0.000 0.801 122 E CB -0.395 29.288 29.700 -0.028 0.000 0.746 122 E HN 0.742 nan 8.360 nan 0.000 0.450 123 Q N -0.233 119.534 119.800 -0.056 0.000 2.123 123 Q HA -0.114 4.335 4.340 0.182 0.000 0.199 123 Q C 1.903 177.864 176.000 -0.064 0.000 0.966 123 Q CA 0.638 56.401 55.803 -0.066 0.000 0.845 123 Q CB 0.006 28.688 28.738 -0.093 0.000 0.907 123 Q HN 0.197 nan 8.270 nan 0.000 0.439 124 L N 0.442 121.624 121.223 -0.068 0.000 2.079 124 L HA -0.169 4.280 4.340 0.182 0.000 0.210 124 L C 2.254 179.114 176.870 -0.016 0.000 1.081 124 L CA 1.824 56.637 54.840 -0.045 0.000 0.752 124 L CB -0.884 41.151 42.059 -0.040 0.000 0.896 124 L HN 0.218 nan 8.230 nan 0.000 0.433 125 T N -1.395 113.149 114.554 -0.016 0.000 2.720 125 T HA -0.193 4.266 4.350 0.182 0.000 0.268 125 T C 2.002 176.697 174.700 -0.010 0.000 1.037 125 T CA 1.643 63.738 62.100 -0.008 0.000 1.144 125 T CB -0.315 68.547 68.868 -0.009 0.000 0.864 125 T HN 0.588 nan 8.240 nan 0.000 0.444 126 S N 0.411 116.101 115.700 -0.017 0.000 2.474 126 S HA 0.186 4.765 4.470 0.182 0.000 0.235 126 S C 1.756 176.348 174.600 -0.014 0.000 0.997 126 S CA 1.086 59.276 58.200 -0.017 0.000 0.949 126 S CB -0.502 62.684 63.200 -0.023 0.000 0.766 126 S HN 0.832 nan 8.310 nan 0.000 0.517 127 G N -0.343 108.450 108.800 -0.012 0.000 2.132 127 G HA2 0.002 4.071 3.960 0.182 0.000 0.228 127 G HA3 0.002 4.071 3.960 0.182 0.000 0.228 127 G C 0.233 175.126 174.900 -0.011 0.000 1.000 127 G CA -0.145 44.953 45.100 -0.003 0.000 0.693 127 G HN 1.176 nan 8.290 nan 0.000 0.515 128 G N -1.152 107.628 108.800 -0.033 0.000 2.473 128 G HA2 0.934 5.003 3.960 0.182 0.000 0.321 128 G HA3 0.934 5.003 3.960 0.182 0.000 0.321 128 G C -0.403 174.436 174.900 -0.101 0.000 1.200 128 G CA -0.173 44.895 45.100 -0.054 0.000 0.963 128 G HN 1.724 nan 8.290 nan 0.000 0.483 129 A N 0.725 123.463 122.820 -0.137 0.000 2.611 129 A HA 0.679 5.108 4.320 0.182 0.000 0.282 129 A C -0.363 177.066 177.584 -0.259 0.000 1.114 129 A CA -0.453 51.422 52.037 -0.271 0.000 0.800 129 A CB 1.032 19.798 19.000 -0.390 0.000 1.325 129 A HN 0.722 nan 8.150 nan 0.000 0.411 130 S N 1.039 116.593 115.700 -0.243 0.000 2.442 130 S HA 0.571 5.150 4.470 0.182 0.000 0.297 130 S C -0.046 174.423 174.600 -0.219 0.000 1.131 130 S CA -0.489 57.583 58.200 -0.214 0.000 1.092 130 S CB 1.398 64.502 63.200 -0.160 0.000 0.998 130 S HN 0.660 nan 8.310 nan 0.000 0.478 131 V N 4.092 123.869 119.914 -0.228 0.000 2.370 131 V HA 0.487 4.716 4.120 0.182 0.000 0.279 131 V C -0.225 175.857 176.094 -0.021 0.000 1.029 131 V CA -0.641 61.604 62.300 -0.091 0.000 0.870 131 V CB 1.221 32.986 31.823 -0.097 0.000 0.984 131 V HN 0.649 nan 8.190 nan 0.000 0.451 132 V N 3.915 123.905 119.914 0.126 0.000 2.555 132 V HA 0.477 4.706 4.120 0.182 0.000 0.302 132 V C -0.253 175.935 176.094 0.156 0.000 1.038 132 V CA -0.506 61.808 62.300 0.024 0.000 0.887 132 V CB 1.892 33.522 31.823 -0.322 0.000 0.991 132 V HN 1.016 nan 8.190 nan 0.000 0.434 133 c N 5.907 124.577 118.600 0.115 0.000 2.408 133 c HA 0.777 5.456 4.570 0.182 0.000 0.321 133 c C -0.704 173.311 174.090 -0.125 0.000 1.245 133 c CA -0.653 55.690 56.329 0.024 0.000 1.523 133 c CB -0.200 42.240 42.510 -0.117 0.000 2.178 133 c HN 0.760 nan 8.230 nan 0.000 0.488 134 F N 5.324 125.374 119.950 0.167 0.000 2.469 134 F HA 0.692 5.281 4.527 0.104 0.000 0.332 134 F C -0.238 175.611 175.800 0.081 0.000 1.103 134 F CA -0.837 57.234 58.000 0.118 0.000 0.979 134 F CB 1.533 40.622 39.000 0.149 0.000 1.137 134 F HN 0.238 nan 8.300 nan 0.000 0.463 135 L N 4.316 125.716 121.223 0.294 0.000 2.377 135 L HA 0.396 4.845 4.340 0.182 0.000 0.270 135 L C -0.608 176.481 176.870 0.366 0.000 0.991 135 L CA -0.322 54.654 54.840 0.227 0.000 0.851 135 L CB 0.930 43.028 42.059 0.065 0.000 1.218 135 L HN 0.522 nan 8.230 nan 0.000 0.420 136 N N 2.291 121.154 118.700 0.272 0.000 2.370 136 N HA 0.339 5.188 4.740 0.182 0.000 0.303 136 N C -0.480 175.135 175.510 0.175 0.000 1.103 136 N CA -0.742 52.417 53.050 0.182 0.000 0.848 136 N CB 1.694 40.235 38.487 0.089 0.000 1.235 136 N HN 0.530 nan 8.380 nan 0.000 0.496 137 N N 0.179 118.897 118.700 0.030 0.000 2.671 137 N HA -0.223 4.626 4.740 0.182 0.000 0.261 137 N C -1.218 174.350 175.510 0.096 0.000 1.053 137 N CA 0.574 53.620 53.050 -0.006 0.000 0.732 137 N CB -1.553 36.940 38.487 0.010 0.000 0.887 137 N HN 0.412 nan 8.380 nan 0.000 0.546 138 F N -1.693 118.319 119.950 0.103 0.000 2.556 138 F HA 0.847 5.479 4.527 0.176 0.000 0.327 138 F C -0.295 175.699 175.800 0.324 0.000 1.059 138 F CA -1.510 56.535 58.000 0.075 0.000 0.953 138 F CB 1.280 40.164 39.000 -0.194 0.000 1.227 138 F HN 0.044 nan 8.300 nan 0.000 0.478 139 Y N 2.058 122.635 120.300 0.461 0.000 2.436 139 Y HA 0.502 5.160 4.550 0.180 0.000 0.327 139 Y C -2.922 173.284 175.900 0.510 0.000 1.138 139 Y CA -2.340 56.040 58.100 0.467 0.000 1.042 139 Y CB 2.412 41.038 38.460 0.276 0.000 1.302 139 Y HN 0.494 nan 8.280 nan 0.000 0.439 140 P HA 0.112 nan 4.420 nan 0.000 0.274 140 P C 0.143 177.454 177.300 0.019 0.000 1.260 140 P CA -0.150 62.596 63.100 -0.590 0.000 0.793 140 P CB 1.035 32.444 31.700 -0.485 0.000 1.048 141 K N -0.246 119.998 120.400 -0.259 0.000 2.211 141 K HA -0.135 4.294 4.320 0.182 0.000 0.204 141 K C -0.397 176.281 176.600 0.131 0.000 1.047 141 K CA 1.177 57.282 56.287 -0.303 0.000 0.935 141 K CB -0.548 31.445 32.500 -0.845 0.000 0.728 141 K HN 0.521 nan 8.250 nan 0.000 0.452 142 D N 0.685 121.097 120.400 0.019 0.000 2.401 142 D HA 0.197 4.946 4.640 0.182 0.000 0.254 142 D C -0.386 175.992 176.300 0.130 0.000 1.192 142 D CA 0.434 54.450 54.000 0.026 0.000 0.885 142 D CB 1.062 41.816 40.800 -0.078 0.000 1.147 142 D HN 0.120 nan 8.370 nan 0.000 0.478 143 I N 1.694 122.375 120.570 0.185 0.000 2.918 143 I HA 0.340 4.619 4.170 0.182 0.000 0.301 143 I C -1.611 174.591 176.117 0.142 0.000 1.312 143 I CA -0.853 60.507 61.300 0.100 0.000 1.007 143 I CB 2.082 39.968 38.000 -0.191 0.000 1.281 143 I HN 0.203 nan 8.210 nan 0.000 0.440 144 N N 3.898 122.625 118.700 0.045 0.000 2.410 144 N HA 0.614 5.463 4.740 0.182 0.000 0.287 144 N C -1.606 173.891 175.510 -0.021 0.000 1.044 144 N CA -0.288 52.794 53.050 0.053 0.000 0.881 144 N CB 2.444 40.951 38.487 0.034 0.000 1.405 144 N HN 0.193 nan 8.380 nan 0.000 0.490 145 V N 2.142 122.040 119.914 -0.026 0.000 2.581 145 V HA 0.548 4.777 4.120 0.182 0.000 0.303 145 V C -0.089 175.962 176.094 -0.071 0.000 1.041 145 V CA -0.604 61.628 62.300 -0.113 0.000 0.907 145 V CB 1.794 33.516 31.823 -0.168 0.000 0.994 145 V HN 0.514 nan 8.190 nan 0.000 0.442 146 K N 2.212 122.524 120.400 -0.147 0.000 2.422 146 K HA 0.531 4.960 4.320 0.182 0.000 0.251 146 K C -1.929 174.577 176.600 -0.157 0.000 0.933 146 K CA -0.543 55.704 56.287 -0.068 0.000 0.798 146 K CB 2.311 34.785 32.500 -0.042 0.000 1.238 146 K HN 0.616 nan 8.250 nan 0.000 0.428 147 W N 2.005 123.294 121.300 -0.019 0.000 2.606 147 W HA 0.456 5.212 4.660 0.159 0.000 0.332 147 W C -0.344 176.149 176.519 -0.044 0.000 1.052 147 W CA -0.516 56.818 57.345 -0.020 0.000 1.223 147 W CB 1.562 31.022 29.460 -0.001 0.000 1.383 147 W HN 0.149 nan 8.180 nan 0.000 0.524 148 K N 3.595 124.108 120.400 0.189 0.000 2.397 148 K HA 0.617 5.046 4.320 0.182 0.000 0.253 148 K C -1.098 175.484 176.600 -0.031 0.000 0.932 148 K CA -0.809 55.501 56.287 0.039 0.000 0.795 148 K CB 2.088 34.571 32.500 -0.030 0.000 1.159 148 K HN 0.361 nan 8.250 nan 0.000 0.424 149 I N 2.678 123.159 120.570 -0.148 0.000 2.411 149 I HA 0.138 4.417 4.170 0.182 0.000 0.284 149 I C -0.711 175.199 176.117 -0.344 0.000 1.012 149 I CA -0.538 60.538 61.300 -0.372 0.000 1.119 149 I CB 1.601 39.337 38.000 -0.438 0.000 1.261 149 I HN 0.643 nan 8.210 nan 0.000 0.448 150 D N 5.374 125.572 120.400 -0.337 0.000 2.699 150 D HA -0.178 4.571 4.640 0.182 0.000 0.239 150 D C 1.209 177.429 176.300 -0.132 0.000 1.136 150 D CA 1.735 55.617 54.000 -0.196 0.000 0.668 150 D CB -0.856 39.878 40.800 -0.110 0.000 1.060 150 D HN 1.140 nan 8.370 nan 0.000 0.429 151 G N -1.044 107.678 108.800 -0.130 0.000 2.189 151 G HA2 -0.308 3.761 3.960 0.182 0.000 0.267 151 G HA3 -0.308 3.761 3.960 0.182 0.000 0.267 151 G C 0.351 175.207 174.900 -0.074 0.000 0.975 151 G CA 1.085 46.133 45.100 -0.087 0.000 0.644 151 G HN 1.336 nan 8.290 nan 0.000 0.537 152 S N -0.480 115.166 115.700 -0.088 0.000 2.537 152 S HA 0.693 5.272 4.470 0.182 0.000 0.301 152 S C -0.204 174.363 174.600 -0.055 0.000 1.092 152 S CA -0.700 57.461 58.200 -0.064 0.000 1.048 152 S CB 2.544 65.708 63.200 -0.060 0.000 1.053 152 S HN 0.338 nan 8.310 nan 0.000 0.501 153 E N 0.671 120.856 120.200 -0.025 0.000 2.442 153 E HA 0.119 4.578 4.350 0.182 0.000 0.262 153 E C -0.263 176.342 176.600 0.008 0.000 1.004 153 E CA 0.207 56.610 56.400 0.006 0.000 0.928 153 E CB 0.469 30.177 29.700 0.012 0.000 0.937 153 E HN 0.470 nan 8.360 nan 0.000 0.446 154 R N 2.297 122.826 120.500 0.049 0.000 2.532 154 R HA 0.097 4.546 4.340 0.182 0.000 0.297 154 R C 0.097 176.440 176.300 0.072 0.000 0.984 154 R CA -0.153 55.969 56.100 0.037 0.000 0.884 154 R CB 1.050 31.358 30.300 0.013 0.000 1.182 154 R HN 0.529 nan 8.270 nan 0.000 0.442 155 Q N 1.936 121.760 119.800 0.040 0.000 2.387 155 Q HA 0.244 4.693 4.340 0.182 0.000 0.212 155 Q C -0.411 175.606 176.000 0.028 0.000 0.925 155 Q CA 0.300 56.132 55.803 0.048 0.000 0.901 155 Q CB 0.573 29.332 28.738 0.037 0.000 1.020 155 Q HN 0.539 nan 8.270 nan 0.000 0.545 156 N N -0.565 118.138 118.700 0.005 0.000 2.518 156 N HA 0.325 5.174 4.740 0.182 0.000 0.283 156 N C -0.024 175.463 175.510 -0.037 0.000 1.119 156 N CA 1.079 54.124 53.050 -0.007 0.000 0.983 156 N CB 1.444 39.928 38.487 -0.004 0.000 1.139 156 N HN 0.347 nan 8.380 nan 0.000 0.465 157 G N -0.175 108.601 108.800 -0.040 0.000 2.132 157 G HA2 -0.226 3.843 3.960 0.182 0.000 0.234 157 G HA3 -0.226 3.843 3.960 0.182 0.000 0.234 157 G C -0.446 174.388 174.900 -0.111 0.000 0.989 157 G CA 0.016 45.074 45.100 -0.070 0.000 0.676 157 G HN 0.447 nan 8.290 nan 0.000 0.522 158 V N 1.210 121.077 119.914 -0.078 0.000 2.406 158 V HA 0.626 4.855 4.120 0.182 0.000 0.272 158 V C 0.684 176.782 176.094 0.006 0.000 1.043 158 V CA -0.473 61.789 62.300 -0.063 0.000 0.915 158 V CB 1.711 33.559 31.823 0.041 0.000 0.988 158 V HN 0.289 nan 8.190 nan 0.000 0.466 159 L N 5.365 126.590 121.223 0.004 0.000 2.319 159 L HA 0.573 5.022 4.340 0.182 0.000 0.281 159 L C -0.519 176.385 176.870 0.057 0.000 1.005 159 L CA -0.353 54.507 54.840 0.033 0.000 0.828 159 L CB 1.589 43.651 42.059 0.005 0.000 1.227 159 L HN 0.628 nan 8.230 nan 0.000 0.415 160 N N 1.681 120.431 118.700 0.084 0.000 2.362 160 N HA 0.569 5.418 4.740 0.182 0.000 0.298 160 N C -1.280 174.284 175.510 0.090 0.000 1.048 160 N CA -0.565 52.503 53.050 0.031 0.000 0.858 160 N CB 2.316 40.818 38.487 0.025 0.000 1.218 160 N HN 0.391 nan 8.380 nan 0.000 0.488 161 S N 0.601 116.298 115.700 -0.005 0.000 2.575 161 S HA 0.472 5.051 4.470 0.182 0.000 0.278 161 S C -1.171 173.476 174.600 0.079 0.000 1.139 161 S CA -0.935 57.349 58.200 0.140 0.000 0.954 161 S CB 1.634 64.909 63.200 0.126 0.000 1.054 161 S HN 0.399 nan 8.310 nan 0.000 0.483 162 W N 1.623 123.002 121.300 0.132 0.000 2.551 162 W HA 0.421 5.197 4.660 0.194 0.000 0.330 162 W C 0.161 176.761 176.519 0.135 0.000 1.063 162 W CA -0.471 56.967 57.345 0.156 0.000 1.222 162 W CB 2.243 31.787 29.460 0.140 0.000 1.349 162 W HN 0.463 nan 8.180 nan 0.000 0.536 163 T N 2.668 117.443 114.554 0.367 0.000 2.847 163 T HA 0.100 4.559 4.350 0.182 0.000 0.279 163 T C 0.097 174.994 174.700 0.328 0.000 0.984 163 T CA -0.428 61.815 62.100 0.238 0.000 0.988 163 T CB 0.591 69.531 68.868 0.120 0.000 1.040 163 T HN 0.249 nan 8.240 nan 0.000 0.528 164 D N 1.722 122.240 120.400 0.196 0.000 2.362 164 D HA 0.048 4.797 4.640 0.182 0.000 0.242 164 D C 0.160 176.449 176.300 -0.019 0.000 1.132 164 D CA -0.235 53.838 54.000 0.121 0.000 0.907 164 D CB 0.738 41.573 40.800 0.057 0.000 1.195 164 D HN 0.430 nan 8.370 nan 0.000 0.429 165 Q N 1.486 121.209 119.800 -0.129 0.000 2.286 165 Q HA -0.029 4.420 4.340 0.182 0.000 0.267 165 Q C -0.316 175.525 176.000 -0.267 0.000 1.028 165 Q CA -0.409 55.097 55.803 -0.495 0.000 0.901 165 Q CB 0.699 29.168 28.738 -0.449 0.000 1.183 165 Q HN 0.328 nan 8.270 nan 0.000 0.392 166 D N 2.468 122.699 120.400 -0.282 0.000 2.450 166 D HA -0.039 4.710 4.640 0.182 0.000 0.247 166 D C -0.729 175.493 176.300 -0.130 0.000 1.162 166 D CA 0.504 54.405 54.000 -0.164 0.000 0.879 166 D CB 0.835 41.544 40.800 -0.153 0.000 1.163 166 D HN 0.425 nan 8.370 nan 0.000 0.472 167 S N 3.090 118.741 115.700 -0.082 0.000 2.489 167 S HA 0.082 4.661 4.470 0.182 0.000 0.237 167 S C 0.998 175.572 174.600 -0.043 0.000 1.220 167 S CA -0.534 57.630 58.200 -0.060 0.000 1.231 167 S CB 0.180 63.358 63.200 -0.037 0.000 0.900 167 S HN 0.606 nan 8.310 nan 0.000 0.492 168 K N -0.824 119.543 120.400 -0.055 0.000 2.567 168 K HA 0.347 4.776 4.320 0.182 0.000 0.199 168 K C 0.762 177.329 176.600 -0.054 0.000 1.412 168 K CA -0.117 56.144 56.287 -0.043 0.000 1.020 168 K CB 0.033 32.513 32.500 -0.034 0.000 1.487 168 K HN -0.074 nan 8.250 nan 0.000 0.531 169 D N 0.843 121.201 120.400 -0.071 0.000 2.324 169 D HA 0.108 4.857 4.640 0.182 0.000 0.212 169 D C -0.192 176.041 176.300 -0.112 0.000 0.984 169 D CA 0.877 54.828 54.000 -0.080 0.000 0.885 169 D CB 0.584 41.335 40.800 -0.081 0.000 0.996 169 D HN 0.171 nan 8.370 nan 0.000 0.505 170 S N -0.713 114.902 115.700 -0.141 0.000 3.561 170 S HA -0.170 4.409 4.470 0.182 0.000 0.318 170 S C 0.490 174.958 174.600 -0.219 0.000 1.181 170 S CA 0.889 58.975 58.200 -0.189 0.000 0.916 170 S CB -1.943 61.147 63.200 -0.183 0.000 0.966 170 S HN 0.292 nan 8.310 nan 0.000 0.550 171 T N -0.090 114.336 114.554 -0.214 0.000 2.936 171 T HA 0.690 5.149 4.350 0.182 0.000 0.282 171 T C -0.607 173.830 174.700 -0.438 0.000 1.003 171 T CA -0.278 61.713 62.100 -0.181 0.000 1.005 171 T CB 0.519 69.331 68.868 -0.093 0.000 1.097 171 T HN 0.207 nan 8.240 nan 0.000 0.532 172 Y N 0.175 120.300 120.300 -0.292 0.000 2.509 172 Y HA 0.617 5.274 4.550 0.179 0.000 0.341 172 Y C 0.501 175.874 175.900 -0.878 0.000 1.038 172 Y CA -0.660 57.135 58.100 -0.509 0.000 1.089 172 Y CB 2.233 40.356 38.460 -0.561 0.000 1.241 172 Y HN 0.482 nan 8.280 nan 0.000 0.468 173 S N 2.760 118.277 115.700 -0.305 0.000 2.599 173 S HA 0.720 5.299 4.470 0.182 0.000 0.287 173 S C -1.274 173.384 174.600 0.096 0.000 1.105 173 S CA -0.839 57.287 58.200 -0.122 0.000 0.899 173 S CB 1.763 64.937 63.200 -0.044 0.000 1.100 173 S HN 0.645 nan 8.310 nan 0.000 0.482 174 M N 2.338 122.068 119.600 0.215 0.000 2.484 174 M HA 0.511 5.100 4.480 0.182 0.000 0.289 174 M C -1.534 174.817 176.300 0.085 0.000 1.206 174 M CA -0.438 54.860 55.300 -0.003 0.000 0.892 174 M CB 2.137 34.577 32.600 -0.267 0.000 1.712 174 M HN 0.762 nan 8.290 nan 0.000 0.462 175 S N 1.615 117.322 115.700 0.012 0.000 2.526 175 S HA 0.758 5.337 4.470 0.182 0.000 0.293 175 S C -1.193 173.389 174.600 -0.029 0.000 1.092 175 S CA -0.563 57.694 58.200 0.095 0.000 0.980 175 S CB 2.034 65.376 63.200 0.237 0.000 1.048 175 S HN 0.660 nan 8.310 nan 0.000 0.483 176 S N 1.875 117.586 115.700 0.019 0.000 2.733 176 S HA 0.666 5.245 4.470 0.182 0.000 0.294 176 S C -1.158 173.592 174.600 0.251 0.000 1.149 176 S CA -0.449 57.846 58.200 0.158 0.000 1.034 176 S CB 1.087 64.425 63.200 0.229 0.000 1.015 176 S HN 0.850 nan 8.310 nan 0.000 0.486 177 T N 4.975 119.586 114.554 0.095 0.000 2.792 177 T HA 0.482 4.941 4.350 0.182 0.000 0.280 177 T C -0.907 173.631 174.700 -0.269 0.000 0.990 177 T CA -0.466 61.592 62.100 -0.071 0.000 0.960 177 T CB 1.168 69.984 68.868 -0.087 0.000 0.939 177 T HN 0.507 nan 8.240 nan 0.000 0.439 178 L N 4.010 124.881 121.223 -0.587 0.000 2.265 178 L HA 0.588 5.037 4.340 0.182 0.000 0.289 178 L C -0.372 176.261 176.870 -0.396 0.000 1.033 178 L CA 0.150 54.557 54.840 -0.721 0.000 0.814 178 L CB 0.881 42.099 42.059 -1.402 0.000 1.203 178 L HN 0.640 nan 8.230 nan 0.000 0.423 179 T N 6.313 120.716 114.554 -0.252 0.000 2.797 179 T HA 0.713 5.172 4.350 0.182 0.000 0.279 179 T C -0.282 174.351 174.700 -0.112 0.000 0.991 179 T CA -0.425 61.576 62.100 -0.164 0.000 0.979 179 T CB 1.136 69.933 68.868 -0.118 0.000 0.943 179 T HN 0.463 nan 8.240 nan 0.000 0.444 180 L N 1.559 122.733 121.223 -0.081 0.000 2.322 180 L HA 0.677 5.126 4.340 0.182 0.000 0.252 180 L C 0.742 177.612 176.870 -0.000 0.000 1.055 180 L CA -1.388 53.446 54.840 -0.011 0.000 0.849 180 L CB 2.167 44.259 42.059 0.056 0.000 1.446 180 L HN 0.697 nan 8.230 nan 0.000 0.416 181 T N -3.310 111.267 114.554 0.038 0.000 2.849 181 T HA 0.165 4.624 4.350 0.182 0.000 0.284 181 T C 0.764 175.512 174.700 0.081 0.000 1.004 181 T CA -0.515 61.609 62.100 0.040 0.000 1.021 181 T CB 1.452 70.344 68.868 0.040 0.000 1.013 181 T HN 0.694 nan 8.240 nan 0.000 0.527 182 K N 0.250 120.690 120.400 0.066 0.000 2.097 182 K HA -0.161 4.268 4.320 0.182 0.000 0.206 182 K C 1.383 178.066 176.600 0.138 0.000 1.049 182 K CA 1.666 58.019 56.287 0.109 0.000 0.933 182 K CB -0.211 32.329 32.500 0.067 0.000 0.717 182 K HN 0.622 nan 8.250 nan 0.000 0.442 183 D N 0.530 120.984 120.400 0.090 0.000 2.097 183 D HA -0.158 4.591 4.640 0.182 0.000 0.197 183 D C 1.762 178.110 176.300 0.080 0.000 0.984 183 D CA 1.108 55.148 54.000 0.067 0.000 0.826 183 D CB -0.029 40.796 40.800 0.041 0.000 0.973 183 D HN 0.353 nan 8.370 nan 0.000 0.460 184 E N -0.512 119.758 120.200 0.116 0.000 2.077 184 E HA -0.191 4.268 4.350 0.182 0.000 0.193 184 E C 2.051 178.814 176.600 0.272 0.000 0.989 184 E CA 0.623 57.125 56.400 0.170 0.000 0.800 184 E CB -0.108 29.692 29.700 0.166 0.000 0.746 184 E HN 0.326 nan 8.360 nan 0.000 0.452 185 Y N 1.424 121.813 120.300 0.149 0.000 2.145 185 Y HA -0.185 4.481 4.550 0.193 0.000 0.286 185 Y C 1.834 177.860 175.900 0.210 0.000 1.145 185 Y CA 1.818 60.036 58.100 0.196 0.000 1.148 185 Y CB 0.140 38.629 38.460 0.048 0.000 0.981 185 Y HN 0.012 nan 8.280 nan 0.000 0.507 186 E N -0.227 119.998 120.200 0.041 0.000 2.409 186 E HA -0.149 4.310 4.350 0.182 0.000 0.198 186 E C 1.964 178.502 176.600 -0.104 0.000 1.024 186 E CA 0.197 56.559 56.400 -0.063 0.000 0.861 186 E CB -0.016 29.706 29.700 0.036 0.000 0.788 186 E HN 0.436 nan 8.360 nan 0.000 0.521 187 R N 0.234 120.649 120.500 -0.142 0.000 2.240 187 R HA 0.043 4.492 4.340 0.182 0.000 0.203 187 R C 0.497 176.442 176.300 -0.590 0.000 1.011 187 R CA 0.597 56.488 56.100 -0.348 0.000 1.007 187 R CB 0.265 30.300 30.300 -0.441 0.000 0.911 187 R HN 0.260 nan 8.270 nan 0.000 0.468 188 H N -1.356 117.678 119.070 -0.061 0.000 2.797 188 H HA 0.276 4.940 4.556 0.180 0.000 0.372 188 H C 0.206 175.452 175.328 -0.136 0.000 1.168 188 H CA -0.613 55.356 56.048 -0.131 0.000 1.163 188 H CB 1.673 31.300 29.762 -0.224 0.000 1.778 188 H HN -0.046 nan 8.280 nan 0.000 0.551 189 N N -0.082 118.580 118.700 -0.064 0.000 2.545 189 N HA -0.029 4.820 4.740 0.182 0.000 0.190 189 N C -0.000 175.438 175.510 -0.119 0.000 1.043 189 N CA 0.104 53.127 53.050 -0.046 0.000 0.879 189 N CB 0.654 39.121 38.487 -0.033 0.000 1.210 189 N HN 0.439 nan 8.380 nan 0.000 0.437 190 S N 0.069 115.588 115.700 -0.302 0.000 2.475 190 S HA 0.458 5.037 4.470 0.182 0.000 0.298 190 S C -1.265 172.934 174.600 -0.668 0.000 1.119 190 S CA -0.690 57.312 58.200 -0.330 0.000 1.085 190 S CB 0.821 63.913 63.200 -0.180 0.000 1.028 190 S HN 0.099 nan 8.310 nan 0.000 0.489 191 Y N 1.072 121.118 120.300 -0.423 0.000 2.350 191 Y HA 0.638 5.306 4.550 0.196 0.000 0.338 191 Y C 0.549 176.317 175.900 -0.221 0.000 0.961 191 Y CA -0.533 57.346 58.100 -0.369 0.000 1.100 191 Y CB 2.392 40.433 38.460 -0.699 0.000 1.179 191 Y HN 0.855 nan 8.280 nan 0.000 0.454 192 T N 2.580 117.158 114.554 0.040 0.000 2.916 192 T HA 0.441 4.900 4.350 0.182 0.000 0.298 192 T C -1.551 173.039 174.700 -0.183 0.000 1.031 192 T CA -0.506 61.563 62.100 -0.051 0.000 0.993 192 T CB 0.798 69.616 68.868 -0.083 0.000 1.045 192 T HN 0.811 nan 8.240 nan 0.000 0.454 193 c N 5.364 123.728 118.600 -0.394 0.000 2.298 193 c HA 0.746 5.425 4.570 0.182 0.000 0.323 193 c C -0.510 173.346 174.090 -0.390 0.000 1.284 193 c CA -0.285 55.611 56.329 -0.722 0.000 1.577 193 c CB -0.563 41.427 42.510 -0.867 0.000 2.249 193 c HN 0.953 nan 8.230 nan 0.000 0.497 194 E N 4.225 124.211 120.200 -0.356 0.000 2.234 194 E HA 0.630 5.089 4.350 0.182 0.000 0.266 194 E C -0.910 175.570 176.600 -0.200 0.000 0.877 194 E CA -0.455 55.817 56.400 -0.213 0.000 0.758 194 E CB 1.995 31.610 29.700 -0.143 0.000 1.170 194 E HN 0.790 nan 8.360 nan 0.000 0.415 195 A N 2.297 125.021 122.820 -0.161 0.000 2.330 195 A HA 0.606 5.035 4.320 0.182 0.000 0.327 195 A C -0.429 177.102 177.584 -0.088 0.000 1.155 195 A CA -0.599 51.351 52.037 -0.146 0.000 0.803 195 A CB 1.268 20.160 19.000 -0.181 0.000 1.208 195 A HN 0.475 nan 8.150 nan 0.000 0.477 196 T N 3.093 117.611 114.554 -0.060 0.000 2.770 196 T HA 0.527 4.986 4.350 0.182 0.000 0.283 196 T C -0.646 174.068 174.700 0.022 0.000 0.988 196 T CA -0.059 62.029 62.100 -0.021 0.000 0.957 196 T CB 0.164 69.019 68.868 -0.022 0.000 0.930 196 T HN 0.700 nan 8.240 nan 0.000 0.443 197 H N 1.952 120.970 119.070 -0.087 0.000 2.961 197 H HA 0.259 4.926 4.556 0.184 0.000 0.371 197 H C 0.837 176.141 175.328 -0.040 0.000 1.190 197 H CA -0.747 55.251 56.048 -0.084 0.000 1.138 197 H CB 1.970 31.661 29.762 -0.120 0.000 1.816 197 H HN 0.611 nan 8.280 nan 0.000 0.551 198 K N 0.353 120.494 120.400 -0.432 0.000 2.152 198 K HA -0.124 4.305 4.320 0.182 0.000 0.206 198 K C 1.218 177.776 176.600 -0.071 0.000 1.048 198 K CA 2.250 58.393 56.287 -0.241 0.000 0.933 198 K CB -0.272 32.049 32.500 -0.297 0.000 0.721 198 K HN 0.485 nan 8.250 nan 0.000 0.447 199 T N -2.279 112.310 114.554 0.059 0.000 3.163 199 T HA 0.023 4.482 4.350 0.182 0.000 0.260 199 T C 0.560 175.321 174.700 0.102 0.000 1.156 199 T CA 0.176 62.366 62.100 0.151 0.000 1.072 199 T CB -0.009 69.036 68.868 0.295 0.000 0.937 199 T HN 0.161 nan 8.240 nan 0.000 0.528 200 S N -0.019 115.724 115.700 0.073 0.000 2.540 200 S HA 0.468 5.047 4.470 0.182 0.000 0.275 200 S C 1.085 175.696 174.600 0.018 0.000 1.123 200 S CA -0.237 57.989 58.200 0.043 0.000 0.907 200 S CB 1.778 65.004 63.200 0.043 0.000 1.081 200 S HN 0.401 nan 8.310 nan 0.000 0.476 201 T N 0.754 115.314 114.554 0.011 0.000 2.857 201 T HA 0.083 4.542 4.350 0.182 0.000 0.266 201 T C 1.061 175.759 174.700 -0.004 0.000 1.048 201 T CA 0.991 63.092 62.100 0.001 0.000 1.139 201 T CB -0.430 68.439 68.868 0.001 0.000 0.874 201 T HN 0.723 nan 8.240 nan 0.000 0.455 202 S N 1.571 117.269 115.700 -0.003 0.000 2.681 202 S HA 0.654 5.233 4.470 0.182 0.000 0.299 202 S C -3.172 171.421 174.600 -0.012 0.000 1.113 202 S CA -1.773 56.422 58.200 -0.009 0.000 1.013 202 S CB 1.422 64.617 63.200 -0.009 0.000 1.076 202 S HN 0.014 nan 8.310 nan 0.000 0.534 203 P HA 0.305 nan 4.420 nan 0.000 0.269 203 P C -1.021 176.257 177.300 -0.038 0.000 1.209 203 P CA -0.230 62.849 63.100 -0.035 0.000 0.776 203 P CB 0.177 31.849 31.700 -0.046 0.000 0.876 204 I N 2.276 122.816 120.570 -0.049 0.000 2.304 204 I HA 0.188 4.467 4.170 0.182 0.000 0.291 204 I C -0.203 175.868 176.117 -0.076 0.000 1.018 204 I CA -0.327 60.942 61.300 -0.051 0.000 1.260 204 I CB 0.835 38.806 38.000 -0.048 0.000 1.390 204 I HN -0.025 nan 8.210 nan 0.000 0.475 205 V N 6.336 126.211 119.914 -0.064 0.000 2.513 205 V HA 0.519 4.748 4.120 0.182 0.000 0.299 205 V C -0.153 175.904 176.094 -0.061 0.000 1.035 205 V CA -0.736 61.518 62.300 -0.077 0.000 0.889 205 V CB 1.909 33.694 31.823 -0.063 0.000 0.988 205 V HN 0.557 nan 8.190 nan 0.000 0.440 206 K N 2.381 122.736 120.400 -0.075 0.000 2.565 206 K HA 0.682 5.111 4.320 0.182 0.000 0.249 206 K C -0.782 175.806 176.600 -0.020 0.000 0.958 206 K CA -0.082 56.182 56.287 -0.037 0.000 0.806 206 K CB 2.014 34.495 32.500 -0.031 0.000 1.194 206 K HN 0.909 nan 8.250 nan 0.000 0.434 207 S N 3.139 118.854 115.700 0.025 0.000 2.627 207 S HA 0.848 5.427 4.470 0.182 0.000 0.283 207 S C -1.340 173.354 174.600 0.157 0.000 1.127 207 S CA -0.797 57.431 58.200 0.046 0.000 0.863 207 S CB 0.728 63.917 63.200 -0.019 0.000 1.121 207 S HN 0.476 nan 8.310 nan 0.000 0.479 208 F N 0.405 120.419 119.950 0.106 0.000 2.599 208 F HA 0.821 5.479 4.527 0.218 0.000 0.311 208 F C -1.296 174.595 175.800 0.151 0.000 1.076 208 F CA -0.937 57.131 58.000 0.114 0.000 0.937 208 F CB 1.283 40.352 39.000 0.116 0.000 1.282 208 F HN 0.551 nan 8.300 nan 0.000 0.460 209 N N 1.301 120.208 118.700 0.346 0.000 2.399 209 N HA 0.464 5.313 4.740 0.182 0.000 0.280 209 N C -1.590 174.128 175.510 0.347 0.000 1.008 209 N CA -0.909 52.276 53.050 0.225 0.000 0.894 209 N CB 1.563 40.117 38.487 0.112 0.000 1.273 209 N HN 0.727 nan 8.380 nan 0.000 0.486 210 R N 2.477 123.174 120.500 0.330 0.000 2.239 210 R HA 0.513 4.962 4.340 0.182 0.000 0.332 210 R C -1.003 175.371 176.300 0.123 0.000 0.988 210 R CA -0.403 55.863 56.100 0.276 0.000 0.859 210 R CB -0.110 30.385 30.300 0.326 0.000 1.148 210 R HN 0.676 nan 8.270 nan 0.000 0.482 211 N N 2.080 120.836 118.700 0.093 0.000 2.823 211 N HA 0.149 4.998 4.740 0.182 0.000 0.251 211 N C -0.953 174.583 175.510 0.043 0.000 1.392 211 N CA -0.422 52.657 53.050 0.049 0.000 0.864 211 N CB 1.228 39.737 38.487 0.036 0.000 1.481 211 N HN 0.753 nan 8.380 nan 0.000 0.508 212 E N 0.208 120.424 120.200 0.027 0.000 3.357 212 E HA -0.428 4.031 4.350 0.182 0.000 0.416 212 E C -0.185 176.431 176.600 0.028 0.000 1.565 212 E CA 1.845 58.259 56.400 0.023 0.000 1.422 212 E CB -2.302 27.410 29.700 0.020 0.000 1.536 212 E HN 1.149 nan 8.360 nan 0.000 0.459 213 C N 0.000 119.317 119.300 0.029 0.000 2.653 213 C HA 0.000 4.569 4.460 0.182 0.000 0.325 213 C CA 0.000 59.036 59.018 0.029 0.000 1.963 213 C CB 0.000 27.763 27.740 0.039 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568