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 1op5_1_L DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.022 0.000 1.182 2 V CA 0.000 62.317 62.300 0.028 0.000 1.235 2 V CB 0.000 31.863 31.823 0.067 0.000 1.184 3 V N 5.752 125.672 119.914 0.010 0.000 2.376 3 V HA 0.577 4.697 4.120 -0.000 0.000 0.287 3 V C -0.160 175.932 176.094 -0.002 0.000 1.015 3 V CA -0.399 61.906 62.300 0.009 0.000 0.834 3 V CB 1.902 33.734 31.823 0.014 0.000 1.001 3 V HN 0.799 nan 8.190 nan 0.000 0.428 4 M N 3.711 123.308 119.600 -0.006 0.000 2.209 4 M HA 0.439 4.919 4.480 -0.000 0.000 0.355 4 M C 0.055 176.363 176.300 0.012 0.000 1.171 4 M CA -0.082 55.203 55.300 -0.025 0.000 1.069 4 M CB 1.174 33.742 32.600 -0.054 0.000 1.622 4 M HN 0.510 nan 8.290 nan 0.000 0.459 5 T N 4.064 118.633 114.554 0.025 0.000 2.977 5 T HA 0.405 4.755 4.350 -0.000 0.000 0.346 5 T C 0.175 174.931 174.700 0.092 0.000 1.140 5 T CA -0.708 61.427 62.100 0.059 0.000 1.040 5 T CB 0.473 69.376 68.868 0.058 0.000 1.046 5 T HN 0.517 nan 8.240 nan 0.000 0.494 6 Q N 1.759 121.632 119.800 0.120 0.000 2.417 6 Q HA 0.608 4.948 4.340 -0.000 0.000 0.241 6 Q C -0.069 176.023 176.000 0.153 0.000 1.008 6 Q CA -0.694 55.216 55.803 0.179 0.000 0.901 6 Q CB 0.637 29.523 28.738 0.248 0.000 1.259 6 Q HN 0.713 nan 8.270 nan 0.000 0.489 7 S N -0.467 115.330 115.700 0.161 0.000 2.570 7 S HA 0.567 5.037 4.470 -0.000 0.000 0.286 7 S C -2.955 171.712 174.600 0.111 0.000 1.143 7 S CA -1.280 56.993 58.200 0.120 0.000 0.921 7 S CB 1.571 64.827 63.200 0.093 0.000 1.108 7 S HN 0.357 nan 8.310 nan 0.000 0.456 8 P HA 0.614 nan 4.420 nan 0.000 0.289 8 P C 0.631 177.992 177.300 0.103 0.000 1.300 8 P CA -0.792 62.359 63.100 0.085 0.000 0.828 8 P CB 0.913 32.653 31.700 0.068 0.000 1.235 9 S N -1.538 114.215 115.700 0.089 0.000 2.368 9 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 9 S C 0.647 175.308 174.600 0.101 0.000 1.030 9 S CA 1.436 59.694 58.200 0.096 0.000 0.999 9 S CB -0.467 62.776 63.200 0.072 0.000 0.844 9 S HN 0.599 nan 8.310 nan 0.000 0.459 10 T N 1.232 115.836 114.554 0.084 0.000 2.916 10 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 10 T C -1.505 173.246 174.700 0.084 0.000 1.055 10 T CA -0.485 61.666 62.100 0.085 0.000 1.009 10 T CB 2.058 70.965 68.868 0.064 0.000 1.118 10 T HN -0.041 nan 8.240 nan 0.000 0.497 11 L N 2.850 124.134 121.223 0.101 0.000 2.680 11 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 11 L C -0.709 176.240 176.870 0.131 0.000 0.975 11 L CA -0.512 54.383 54.840 0.092 0.000 0.920 11 L CB 1.023 43.120 42.059 0.064 0.000 1.234 11 L HN 0.789 nan 8.230 nan 0.000 0.429 12 S N 2.975 118.761 115.700 0.145 0.000 2.513 12 S HA 0.976 5.445 4.470 -0.000 0.000 0.276 12 S C 0.214 174.893 174.600 0.132 0.000 1.254 12 S CA -0.110 58.204 58.200 0.191 0.000 1.053 12 S CB 1.774 65.112 63.200 0.230 0.000 0.958 12 S HN 0.916 nan 8.310 nan 0.000 0.491 13 A N 2.352 125.272 122.820 0.167 0.000 2.568 13 A HA 0.886 5.205 4.320 -0.000 0.000 0.291 13 A C -0.784 176.923 177.584 0.206 0.000 1.159 13 A CA -0.865 51.234 52.037 0.103 0.000 0.679 13 A CB 1.102 20.100 19.000 -0.003 0.000 1.285 13 A HN 0.667 nan 8.150 nan 0.000 0.428 14 S N -0.530 115.255 115.700 0.141 0.000 2.568 14 S HA 0.578 5.048 4.470 -0.000 0.000 0.293 14 S C -0.417 174.268 174.600 0.141 0.000 1.089 14 S CA -0.574 57.707 58.200 0.135 0.000 0.945 14 S CB 1.623 64.844 63.200 0.036 0.000 1.077 14 S HN 1.224 nan 8.310 nan 0.000 0.485 15 V N 2.032 122.036 119.914 0.150 0.000 2.625 15 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 15 V C 1.605 177.727 176.094 0.046 0.000 1.055 15 V CA 1.032 63.405 62.300 0.123 0.000 1.209 15 V CB -1.094 30.793 31.823 0.107 0.000 0.877 15 V HN 1.398 nan 8.190 nan 0.000 0.489 16 G N 2.914 111.719 108.800 0.008 0.000 2.253 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 16 G C 0.035 174.911 174.900 -0.040 0.000 0.998 16 G CA 0.187 45.274 45.100 -0.021 0.000 0.621 16 G HN 0.790 nan 8.290 nan 0.000 0.524 17 D N 1.427 121.808 120.400 -0.032 0.000 2.622 17 D HA 0.342 4.982 4.640 -0.000 0.000 0.227 17 D C 0.752 176.995 176.300 -0.095 0.000 1.159 17 D CA 1.383 55.351 54.000 -0.054 0.000 0.865 17 D CB 0.449 41.222 40.800 -0.045 0.000 1.207 17 D HN 0.243 nan 8.370 nan 0.000 0.492 18 T N 0.773 115.270 114.554 -0.095 0.000 2.823 18 T HA 0.632 4.982 4.350 -0.000 0.000 0.279 18 T C -0.002 174.618 174.700 -0.134 0.000 0.998 18 T CA -0.728 61.296 62.100 -0.127 0.000 0.994 18 T CB 0.893 69.695 68.868 -0.110 0.000 0.960 18 T HN 0.315 nan 8.240 nan 0.000 0.448 19 I N -0.375 120.089 120.570 -0.177 0.000 2.802 19 I HA 0.963 5.133 4.170 -0.000 0.000 0.298 19 I C -0.431 175.569 176.117 -0.194 0.000 1.176 19 I CA -0.907 60.291 61.300 -0.170 0.000 1.025 19 I CB 1.147 39.031 38.000 -0.195 0.000 1.243 19 I HN 0.868 nan 8.210 nan 0.000 0.424 20 T N 1.814 116.275 114.554 -0.156 0.000 2.937 20 T HA 0.710 5.060 4.350 -0.000 0.000 0.297 20 T C -0.677 173.943 174.700 -0.133 0.000 0.991 20 T CA -0.343 61.655 62.100 -0.170 0.000 0.990 20 T CB 1.028 69.816 68.868 -0.133 0.000 0.991 20 T HN 1.204 nan 8.240 nan 0.000 0.440 21 I N 3.399 123.853 120.570 -0.193 0.000 2.472 21 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 21 I C 1.042 177.163 176.117 0.007 0.000 1.016 21 I CA -0.480 60.760 61.300 -0.101 0.000 1.348 21 I CB 1.283 39.178 38.000 -0.174 0.000 1.417 21 I HN 0.997 nan 8.210 nan 0.000 0.521 22 T N 3.194 117.860 114.554 0.187 0.000 2.908 22 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 22 T C -1.071 173.862 174.700 0.387 0.000 1.034 22 T CA -0.346 61.914 62.100 0.268 0.000 1.010 22 T CB 1.388 70.350 68.868 0.156 0.000 1.068 22 T HN 0.922 nan 8.240 nan 0.000 0.481 23 c N 3.101 121.927 118.600 0.377 0.000 2.931 23 c HA 0.749 5.319 4.570 -0.000 0.000 0.370 23 c C -1.406 172.819 174.090 0.225 0.000 1.071 23 c CA -0.675 55.815 56.329 0.267 0.000 1.266 23 c CB 0.824 43.461 42.510 0.211 0.000 1.691 23 c HN 1.008 nan 8.230 nan 0.000 0.511 24 R N 4.159 124.728 120.500 0.115 0.000 2.518 24 R HA 0.645 4.985 4.340 -0.000 0.000 0.296 24 R C -0.693 175.635 176.300 0.047 0.000 1.080 24 R CA -0.133 56.039 56.100 0.120 0.000 0.922 24 R CB 1.445 31.811 30.300 0.111 0.000 1.184 24 R HN 0.945 nan 8.270 nan 0.000 0.445 25 A N 3.294 126.138 122.820 0.040 0.000 2.310 25 A HA 0.211 4.531 4.320 -0.000 0.000 0.300 25 A C 1.383 178.970 177.584 0.005 0.000 1.269 25 A CA 0.395 52.419 52.037 -0.022 0.000 0.909 25 A CB 0.920 19.869 19.000 -0.085 0.000 1.144 25 A HN 1.041 nan 8.150 nan 0.000 0.540 26 S N 1.844 117.545 115.700 0.003 0.000 2.557 26 S HA -0.331 4.139 4.470 -0.000 0.000 0.344 26 S C 1.088 175.692 174.600 0.006 0.000 1.291 26 S CA 2.519 60.722 58.200 0.006 0.000 1.306 26 S CB -0.678 62.523 63.200 0.001 0.000 1.335 26 S HN 1.016 nan 8.310 nan 0.000 0.466 27 Q N 0.006 119.803 119.800 -0.005 0.000 3.022 27 Q HA 0.630 4.970 4.340 -0.000 0.000 0.313 27 Q C -0.286 175.709 176.000 -0.007 0.000 1.018 27 Q CA -0.280 55.523 55.803 0.001 0.000 0.799 27 Q CB 1.041 29.781 28.738 0.003 0.000 1.498 27 Q HN 0.528 nan 8.270 nan 0.000 0.494 28 S N -0.193 115.512 115.700 0.008 0.000 2.565 28 S HA 0.387 4.857 4.470 -0.000 0.000 0.276 28 S C 0.625 175.218 174.600 -0.011 0.000 1.326 28 S CA -0.063 58.151 58.200 0.024 0.000 1.045 28 S CB 0.054 63.271 63.200 0.028 0.000 0.918 28 S HN 0.831 nan 8.310 nan 0.000 0.505 29 I N -0.634 119.927 120.570 -0.015 0.000 3.817 29 I HA 0.517 4.687 4.170 -0.000 0.000 0.322 29 I C 0.187 176.321 176.117 0.028 0.000 1.512 29 I CA -0.065 61.159 61.300 -0.127 0.000 1.066 29 I CB -2.034 35.608 38.000 -0.597 0.000 1.336 29 I HN 1.039 nan 8.210 nan 0.000 0.539 30 E N 1.653 121.884 120.200 0.052 0.000 3.289 30 E HA -0.369 3.981 4.350 -0.000 0.000 0.386 30 E C 1.222 177.826 176.600 0.006 0.000 1.526 30 E CA 2.608 58.990 56.400 -0.030 0.000 1.519 30 E CB -1.495 28.112 29.700 -0.155 0.000 1.657 30 E HN 1.027 nan 8.360 nan 0.000 0.479 31 T N -2.547 111.857 114.554 -0.249 0.000 3.252 31 T HA 0.293 4.643 4.350 -0.000 0.000 0.286 31 T C -0.549 174.038 174.700 -0.189 0.000 1.013 31 T CA -0.320 61.738 62.100 -0.070 0.000 0.914 31 T CB -0.343 68.391 68.868 -0.222 0.000 1.131 31 T HN 0.363 nan 8.240 nan 0.000 0.529 32 W N 2.139 123.399 121.300 -0.066 0.000 1.438 32 W HA 0.613 5.273 4.660 -0.000 0.000 0.455 32 W C -0.172 176.247 176.519 -0.166 0.000 0.656 32 W CA -1.200 55.950 57.345 -0.324 0.000 2.049 32 W CB -0.145 29.041 29.460 -0.456 0.000 1.683 32 W HN 0.267 nan 8.180 nan 0.000 0.228 33 L N 1.935 123.274 121.223 0.193 0.000 2.381 33 L HA 0.914 5.254 4.340 -0.000 0.000 0.268 33 L C -0.312 176.720 176.870 0.269 0.000 0.997 33 L CA -0.661 54.227 54.840 0.080 0.000 0.818 33 L CB 1.447 43.278 42.059 -0.381 0.000 1.310 33 L HN 0.079 nan 8.230 nan 0.000 0.416 34 A N 2.888 125.773 122.820 0.107 0.000 2.386 34 A HA 0.836 5.156 4.320 -0.000 0.000 0.308 34 A C -1.987 175.406 177.584 -0.319 0.000 1.128 34 A CA -0.515 51.497 52.037 -0.042 0.000 0.789 34 A CB 0.805 19.676 19.000 -0.215 0.000 1.325 34 A HN 0.725 nan 8.150 nan 0.000 0.437 35 W N -0.943 120.287 121.300 -0.116 0.000 2.706 35 W HA 0.710 5.370 4.660 -0.000 0.000 0.346 35 W C -1.155 175.214 176.519 -0.249 0.000 1.071 35 W CA 0.061 57.389 57.345 -0.027 0.000 1.206 35 W CB 1.275 30.780 29.460 0.076 0.000 1.413 35 W HN 0.582 nan 8.180 nan 0.000 0.542 36 Y N 0.545 121.109 120.300 0.440 0.000 2.553 36 Y HA 0.342 4.891 4.550 -0.000 0.000 0.347 36 Y C -0.090 175.903 175.900 0.155 0.000 1.019 36 Y CA -1.393 56.860 58.100 0.256 0.000 1.032 36 Y CB 2.292 40.907 38.460 0.259 0.000 1.284 36 Y HN 0.353 nan 8.280 nan 0.000 0.466 37 Q N 2.060 121.934 119.800 0.123 0.000 2.348 37 Q HA 0.610 4.950 4.340 -0.000 0.000 0.271 37 Q C -1.713 174.177 176.000 -0.184 0.000 1.067 37 Q CA -0.868 54.779 55.803 -0.259 0.000 0.839 37 Q CB 2.433 30.984 28.738 -0.312 0.000 1.354 37 Q HN 0.821 nan 8.270 nan 0.000 0.447 38 Q N 1.937 121.544 119.800 -0.321 0.000 2.281 38 Q HA 0.342 4.682 4.340 -0.000 0.000 0.263 38 Q C -1.680 174.248 176.000 -0.120 0.000 0.989 38 Q CA -0.473 55.244 55.803 -0.144 0.000 0.852 38 Q CB 2.079 30.783 28.738 -0.056 0.000 1.337 38 Q HN 0.574 nan 8.270 nan 0.000 0.418 39 K N 2.558 122.929 120.400 -0.049 0.000 2.090 39 K HA 0.517 4.837 4.320 -0.000 0.000 0.249 39 K C -2.478 174.132 176.600 0.017 0.000 0.995 39 K CA -1.832 54.451 56.287 -0.007 0.000 0.914 39 K CB 0.602 33.115 32.500 0.021 0.000 1.057 39 K HN 0.318 nan 8.250 nan 0.000 0.462 40 P HA -0.019 nan 4.420 nan 0.000 0.268 40 P C 0.522 177.840 177.300 0.032 0.000 1.205 40 P CA 0.596 63.720 63.100 0.041 0.000 0.771 40 P CB 0.603 32.337 31.700 0.058 0.000 0.858 41 G N 1.841 110.655 108.800 0.024 0.000 2.382 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.259 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.259 41 G C 0.274 175.180 174.900 0.010 0.000 1.009 41 G CA 0.625 45.735 45.100 0.016 0.000 0.625 41 G HN 0.604 nan 8.290 nan 0.000 0.541 42 K N 0.595 121.002 120.400 0.012 0.000 2.399 42 K HA 0.783 5.103 4.320 -0.000 0.000 0.247 42 K C 0.609 177.207 176.600 -0.002 0.000 1.036 42 K CA -0.308 55.982 56.287 0.006 0.000 0.977 42 K CB 0.814 33.320 32.500 0.011 0.000 1.272 42 K HN 0.566 nan 8.250 nan 0.000 0.501 43 A N 1.527 124.345 122.820 -0.005 0.000 2.332 43 A HA 0.345 4.665 4.320 -0.000 0.000 0.258 43 A C -2.189 175.393 177.584 -0.004 0.000 1.087 43 A CA -1.320 50.708 52.037 -0.014 0.000 0.802 43 A CB -0.545 18.449 19.000 -0.011 0.000 1.042 43 A HN 0.437 nan 8.150 nan 0.000 0.489 44 P HA 0.272 nan 4.420 nan 0.000 0.272 44 P C -0.960 176.388 177.300 0.080 0.000 1.223 44 P CA -0.014 63.110 63.100 0.040 0.000 0.784 44 P CB 0.457 32.165 31.700 0.014 0.000 0.923 45 K N 1.291 121.763 120.400 0.119 0.000 2.207 45 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 45 K C -0.469 176.264 176.600 0.222 0.000 0.941 45 K CA -1.077 55.288 56.287 0.131 0.000 0.825 45 K CB 1.395 33.922 32.500 0.046 0.000 1.119 45 K HN 0.284 nan 8.250 nan 0.000 0.430 46 L N 3.077 124.415 121.223 0.191 0.000 2.334 46 L HA 0.280 4.620 4.340 -0.000 0.000 0.277 46 L C -0.276 176.570 176.870 -0.040 0.000 1.075 46 L CA 0.243 55.117 54.840 0.057 0.000 0.804 46 L CB 0.616 42.709 42.059 0.057 0.000 1.174 46 L HN 0.791 nan 8.230 nan 0.000 0.438 47 L N 3.880 125.036 121.223 -0.112 0.000 2.590 47 L HA 0.402 4.742 4.340 -0.000 0.000 0.181 47 L C -0.163 176.711 176.870 0.007 0.000 1.134 47 L CA 0.193 54.988 54.840 -0.076 0.000 0.850 47 L CB 0.429 42.425 42.059 -0.105 0.000 1.172 47 L HN 0.444 nan 8.230 nan 0.000 0.498 48 I N -0.930 119.687 120.570 0.079 0.000 2.569 48 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 48 I C -0.636 175.604 176.117 0.206 0.000 1.028 48 I CA -1.002 60.372 61.300 0.124 0.000 1.082 48 I CB 1.143 39.265 38.000 0.204 0.000 1.264 48 I HN 0.189 nan 8.210 nan 0.000 0.429 49 Y N 0.359 120.700 120.300 0.069 0.000 2.833 49 Y HA 0.706 5.256 4.550 -0.000 0.000 0.319 49 Y C 0.653 176.688 175.900 0.226 0.000 1.254 49 Y CA -2.510 55.657 58.100 0.111 0.000 1.138 49 Y CB 0.232 38.700 38.460 0.014 0.000 1.352 49 Y HN 0.597 nan 8.280 nan 0.000 0.546 50 K N 0.557 121.333 120.400 0.627 0.000 3.311 50 K HA -0.258 4.062 4.320 -0.000 0.000 0.270 50 K C 0.926 177.635 176.600 0.183 0.000 0.927 50 K CA 0.704 57.195 56.287 0.340 0.000 0.706 50 K CB -1.388 31.245 32.500 0.221 0.000 1.418 50 K HN 1.410 nan 8.250 nan 0.000 0.459 51 A N -1.501 121.495 122.820 0.294 0.000 2.654 51 A HA -0.442 3.878 4.320 -0.000 0.000 0.231 51 A C 1.565 179.286 177.584 0.229 0.000 0.393 51 A CA 3.287 55.528 52.037 0.340 0.000 1.102 51 A CB -2.064 17.127 19.000 0.318 0.000 1.409 51 A HN 1.290 nan 8.150 nan 0.000 0.686 52 S N -3.566 112.185 115.700 0.085 0.000 2.554 52 S HA 0.355 4.825 4.470 -0.000 0.000 0.227 52 S C 0.655 175.224 174.600 -0.052 0.000 1.050 52 S CA 0.943 59.155 58.200 0.020 0.000 0.927 52 S CB -0.034 63.153 63.200 -0.021 0.000 0.859 52 S HN 0.717 nan 8.310 nan 0.000 0.494 53 T N 3.265 117.724 114.554 -0.158 0.000 2.884 53 T HA 0.506 4.856 4.350 -0.000 0.000 0.298 53 T C -0.641 173.853 174.700 -0.344 0.000 0.998 53 T CA -0.162 61.750 62.100 -0.313 0.000 1.124 53 T CB 0.901 69.430 68.868 -0.565 0.000 0.931 53 T HN 0.295 nan 8.240 nan 0.000 0.531 54 L N 3.460 124.557 121.223 -0.210 0.000 2.307 54 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 54 L C 0.022 176.864 176.870 -0.046 0.000 1.051 54 L CA -0.752 54.026 54.840 -0.104 0.000 0.804 54 L CB 1.104 43.150 42.059 -0.022 0.000 1.197 54 L HN 0.340 nan 8.230 nan 0.000 0.431 55 K N 2.321 122.757 120.400 0.060 0.000 2.368 55 K HA 0.194 4.514 4.320 -0.000 0.000 0.282 55 K C -0.325 176.327 176.600 0.088 0.000 1.035 55 K CA 0.079 56.460 56.287 0.157 0.000 0.973 55 K CB 0.382 32.972 32.500 0.150 0.000 0.957 55 K HN 0.731 nan 8.250 nan 0.000 0.474 56 T N 1.511 116.121 114.554 0.093 0.000 2.891 56 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 56 T C 1.292 176.024 174.700 0.055 0.000 1.025 56 T CA 0.238 62.377 62.100 0.065 0.000 1.149 56 T CB 0.305 69.211 68.868 0.063 0.000 1.007 56 T HN 0.856 nan 8.240 nan 0.000 0.528 57 G N 1.680 110.509 108.800 0.048 0.000 2.328 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 57 G C 0.353 175.282 174.900 0.049 0.000 1.014 57 G CA 0.005 45.133 45.100 0.046 0.000 0.620 57 G HN 1.126 nan 8.290 nan 0.000 0.530 58 V N 4.588 124.527 119.914 0.042 0.000 2.625 58 V HA 0.212 4.332 4.120 -0.000 0.000 0.305 58 V C -0.098 176.048 176.094 0.087 0.000 1.055 58 V CA 0.089 62.409 62.300 0.033 0.000 1.209 58 V CB 0.747 32.571 31.823 0.003 0.000 0.877 58 V HN 0.473 nan 8.190 nan 0.000 0.489 59 P HA 0.113 nan 4.420 nan 0.000 0.275 59 P C -0.031 177.380 177.300 0.186 0.000 1.266 59 P CA -0.340 62.857 63.100 0.162 0.000 0.793 59 P CB 0.818 32.641 31.700 0.204 0.000 1.074 60 S N -0.796 114.970 115.700 0.110 0.000 2.506 60 S HA 0.170 4.640 4.470 -0.000 0.000 0.245 60 S C 0.902 175.518 174.600 0.027 0.000 1.088 60 S CA -0.652 57.597 58.200 0.082 0.000 1.099 60 S CB -0.698 62.526 63.200 0.040 0.000 0.805 60 S HN 0.488 nan 8.310 nan 0.000 0.461 61 R N -0.690 119.796 120.500 -0.023 0.000 2.334 61 R HA 0.381 4.721 4.340 -0.000 0.000 0.212 61 R C -0.572 175.545 176.300 -0.305 0.000 0.897 61 R CA -0.372 55.616 56.100 -0.187 0.000 1.056 61 R CB -0.157 29.974 30.300 -0.283 0.000 1.046 61 R HN 0.382 nan 8.270 nan 0.000 0.513 62 F N 2.647 122.556 119.950 -0.068 0.000 2.420 62 F HA 0.265 4.792 4.527 -0.000 0.000 0.352 62 F C 0.434 176.172 175.800 -0.104 0.000 1.108 62 F CA 0.049 57.991 58.000 -0.097 0.000 1.162 62 F CB 1.418 40.389 39.000 -0.048 0.000 1.118 62 F HN 0.049 nan 8.300 nan 0.000 0.510 63 S N 1.807 117.529 115.700 0.037 0.000 2.535 63 S HA 0.827 5.297 4.470 -0.000 0.000 0.272 63 S C -0.808 173.733 174.600 -0.098 0.000 1.149 63 S CA -0.930 57.251 58.200 -0.031 0.000 0.888 63 S CB 1.453 64.621 63.200 -0.054 0.000 1.110 63 S HN 0.904 nan 8.310 nan 0.000 0.463 64 G N 0.311 109.083 108.800 -0.047 0.000 2.519 64 G HA2 0.783 4.743 3.960 -0.000 0.000 0.307 64 G HA3 0.783 4.743 3.960 -0.000 0.000 0.307 64 G C -0.805 174.109 174.900 0.025 0.000 1.266 64 G CA -0.443 44.648 45.100 -0.015 0.000 0.970 64 G HN 1.646 nan 8.290 nan 0.000 0.481 65 S N -0.675 115.053 115.700 0.047 0.000 2.556 65 S HA 0.931 5.401 4.470 -0.000 0.000 0.271 65 S C -0.399 174.166 174.600 -0.059 0.000 1.135 65 S CA 0.065 58.260 58.200 -0.009 0.000 0.858 65 S CB 1.942 65.111 63.200 -0.051 0.000 1.114 65 S HN 2.559 nan 8.310 nan 0.000 0.468 66 G N 0.928 109.592 108.800 -0.227 0.000 2.312 66 G HA2 0.455 4.415 3.960 -0.000 0.000 0.322 66 G HA3 0.455 4.415 3.960 -0.000 0.000 0.322 66 G C -0.798 173.623 174.900 -0.798 0.000 1.645 66 G CA -0.152 44.569 45.100 -0.631 0.000 0.919 66 G HN 1.909 nan 8.290 nan 0.000 0.699 67 S N 0.623 115.891 115.700 -0.721 0.000 2.599 67 S HA 0.999 5.469 4.470 -0.000 0.000 0.287 67 S C 1.046 175.423 174.600 -0.372 0.000 1.105 67 S CA 0.513 58.404 58.200 -0.516 0.000 0.899 67 S CB 2.008 65.068 63.200 -0.234 0.000 1.100 67 S HN 2.890 nan 8.310 nan 0.000 0.482 68 G N 1.363 110.153 108.800 -0.016 0.000 3.487 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 68 G C 0.857 175.910 174.900 0.254 0.000 1.454 68 G CA 1.259 46.404 45.100 0.075 0.000 1.039 68 G HN 2.145 nan 8.290 nan 0.000 0.624 69 T N -0.798 113.868 114.554 0.187 0.000 3.058 69 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 69 T C 0.214 175.109 174.700 0.326 0.000 0.974 69 T CA 1.316 63.578 62.100 0.271 0.000 0.893 69 T CB 0.789 69.726 68.868 0.115 0.000 1.138 69 T HN 0.498 nan 8.240 nan 0.000 0.529 70 E N 0.521 120.838 120.200 0.195 0.000 2.165 70 E HA 0.673 5.023 4.350 -0.000 0.000 0.266 70 E C -1.578 175.084 176.600 0.104 0.000 0.889 70 E CA -0.658 55.850 56.400 0.180 0.000 0.756 70 E CB 0.883 30.593 29.700 0.016 0.000 1.131 70 E HN 0.289 nan 8.360 nan 0.000 0.411 71 F N 0.766 120.796 119.950 0.132 0.000 2.640 71 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 71 F C -0.248 175.729 175.800 0.296 0.000 1.077 71 F CA -0.687 57.442 58.000 0.215 0.000 0.965 71 F CB 2.389 41.536 39.000 0.244 0.000 1.351 71 F HN 0.325 nan 8.300 nan 0.000 0.487 72 T N 0.187 115.012 114.554 0.451 0.000 3.767 72 T HA 0.484 4.834 4.350 -0.000 0.000 0.360 72 T C -1.728 172.897 174.700 -0.125 0.000 1.181 72 T CA -0.595 61.605 62.100 0.167 0.000 1.110 72 T CB 0.823 69.718 68.868 0.045 0.000 1.201 72 T HN 0.623 nan 8.240 nan 0.000 0.474 73 L N 3.114 123.958 121.223 -0.632 0.000 2.334 73 L HA 0.835 5.175 4.340 -0.000 0.000 0.277 73 L C -0.183 176.382 176.870 -0.509 0.000 1.075 73 L CA 0.283 54.582 54.840 -0.902 0.000 0.804 73 L CB 1.439 42.485 42.059 -1.689 0.000 1.174 73 L HN 0.985 nan 8.230 nan 0.000 0.438 74 T N 2.769 117.108 114.554 -0.358 0.000 2.890 74 T HA 0.479 4.828 4.350 -0.000 0.000 0.295 74 T C -0.294 174.215 174.700 -0.319 0.000 0.993 74 T CA -0.476 61.450 62.100 -0.290 0.000 0.979 74 T CB 0.706 69.452 68.868 -0.204 0.000 0.967 74 T HN 0.340 nan 8.240 nan 0.000 0.441 75 I N 2.791 123.128 120.570 -0.389 0.000 2.322 75 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 75 I C 0.699 176.602 176.117 -0.356 0.000 1.060 75 I CA -0.837 60.166 61.300 -0.496 0.000 1.309 75 I CB -0.271 37.365 38.000 -0.607 0.000 1.415 75 I HN 0.880 nan 8.210 nan 0.000 0.492 76 S N 4.071 119.574 115.700 -0.327 0.000 2.592 76 S HA 0.630 5.100 4.470 -0.000 0.000 0.305 76 S C 0.870 175.351 174.600 -0.198 0.000 1.118 76 S CA -0.114 57.958 58.200 -0.214 0.000 1.075 76 S CB 0.486 63.588 63.200 -0.162 0.000 1.107 76 S HN 1.650 nan 8.310 nan 0.000 0.503 77 G N 2.368 111.063 108.800 -0.176 0.000 3.026 77 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.252 77 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.252 77 G C -0.460 174.360 174.900 -0.133 0.000 1.070 77 G CA -1.054 43.971 45.100 -0.126 0.000 1.183 77 G HN 0.550 nan 8.290 nan 0.000 0.571 78 L N 0.779 121.918 121.223 -0.141 0.000 2.516 78 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 78 L C 1.013 177.856 176.870 -0.045 0.000 1.246 78 L CA 0.741 55.477 54.840 -0.174 0.000 0.844 78 L CB 0.460 42.385 42.059 -0.222 0.000 1.106 78 L HN 0.759 nan 8.230 nan 0.000 0.509 79 Q N 2.110 121.914 119.800 0.006 0.000 2.416 79 Q HA 0.236 4.576 4.340 -0.000 0.000 0.281 79 Q C 0.561 176.782 176.000 0.367 0.000 1.067 79 Q CA -0.791 55.121 55.803 0.182 0.000 0.809 79 Q CB 0.906 29.736 28.738 0.153 0.000 1.418 79 Q HN 0.483 nan 8.270 nan 0.000 0.411 80 F N 1.691 121.817 119.950 0.294 0.000 2.048 80 F HA -0.402 4.125 4.527 -0.000 0.000 0.296 80 F C 1.972 177.965 175.800 0.321 0.000 1.109 80 F CA 2.564 60.755 58.000 0.319 0.000 1.214 80 F CB 0.090 39.161 39.000 0.119 0.000 0.963 80 F HN 0.905 nan 8.300 nan 0.000 0.491 81 D N 0.319 121.033 120.400 0.525 0.000 2.244 81 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 81 D C 1.567 178.062 176.300 0.324 0.000 1.006 81 D CA 1.875 56.082 54.000 0.345 0.000 0.888 81 D CB -0.416 40.527 40.800 0.239 0.000 0.912 81 D HN 0.360 nan 8.370 nan 0.000 0.452 82 D N -1.108 119.479 120.400 0.311 0.000 2.317 82 D HA -0.081 4.558 4.640 -0.000 0.000 0.211 82 D C 0.214 176.619 176.300 0.174 0.000 0.966 82 D CA 0.060 54.215 54.000 0.259 0.000 0.876 82 D CB -0.363 40.514 40.800 0.127 0.000 0.927 82 D HN 0.266 nan 8.370 nan 0.000 0.519 83 F N 1.262 121.310 119.950 0.163 0.000 2.557 83 F HA 0.295 4.822 4.527 -0.000 0.000 0.384 83 F C 1.020 176.894 175.800 0.124 0.000 1.057 83 F CA -0.002 58.075 58.000 0.128 0.000 1.169 83 F CB 0.191 39.205 39.000 0.024 0.000 1.070 83 F HN -0.133 nan 8.300 nan 0.000 0.554 84 A N 2.091 125.042 122.820 0.219 0.000 2.456 84 A HA 0.668 4.988 4.320 -0.000 0.000 0.294 84 A C -0.826 176.712 177.584 -0.076 0.000 1.057 84 A CA -0.896 51.147 52.037 0.010 0.000 0.623 84 A CB 0.593 19.476 19.000 -0.195 0.000 1.338 84 A HN 0.364 nan 8.150 nan 0.000 0.464 85 T N 0.408 114.827 114.554 -0.226 0.000 2.929 85 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 85 T C -1.426 172.901 174.700 -0.622 0.000 1.014 85 T CA 0.264 62.232 62.100 -0.220 0.000 1.051 85 T CB 0.495 69.286 68.868 -0.128 0.000 1.028 85 T HN 0.373 nan 8.240 nan 0.000 0.485 86 Y N 0.642 120.846 120.300 -0.160 0.000 2.446 86 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 86 Y C 0.267 176.140 175.900 -0.045 0.000 0.984 86 Y CA -0.860 57.208 58.100 -0.054 0.000 1.058 86 Y CB 1.548 40.113 38.460 0.174 0.000 1.220 86 Y HN 0.699 nan 8.280 nan 0.000 0.455 87 H N 0.833 120.197 119.070 0.491 0.000 2.538 87 H HA 0.570 5.126 4.556 -0.000 0.000 0.353 87 H C -0.895 174.649 175.328 0.360 0.000 1.109 87 H CA -1.143 55.151 56.048 0.411 0.000 1.192 87 H CB 1.251 31.215 29.762 0.337 0.000 1.555 87 H HN 0.821 nan 8.280 nan 0.000 0.518 88 c N 2.676 121.406 118.600 0.216 0.000 2.341 88 c HA 0.575 5.145 4.570 -0.000 0.000 0.338 88 c C -0.272 173.712 174.090 -0.177 0.000 1.257 88 c CA -0.663 55.437 56.329 -0.382 0.000 1.883 88 c CB 0.827 42.695 42.510 -1.069 0.000 2.334 88 c HN 0.818 nan 8.230 nan 0.000 0.524 89 Q N 2.339 122.001 119.800 -0.231 0.000 2.375 89 Q HA 0.305 4.645 4.340 -0.000 0.000 0.271 89 Q C -1.394 174.523 176.000 -0.138 0.000 1.074 89 Q CA -0.218 55.427 55.803 -0.264 0.000 0.808 89 Q CB 1.505 30.004 28.738 -0.399 0.000 1.327 89 Q HN 1.058 nan 8.270 nan 0.000 0.441 90 H N 5.026 123.916 119.070 -0.300 0.000 2.911 90 H HA 0.215 4.771 4.556 -0.000 0.000 0.273 90 H C -1.147 174.144 175.328 -0.062 0.000 1.157 90 H CA -0.426 55.516 56.048 -0.178 0.000 1.402 90 H CB 0.042 29.683 29.762 -0.202 0.000 1.463 90 H HN 0.560 nan 8.280 nan 0.000 0.475 91 Y N 2.702 123.000 120.300 -0.004 0.000 2.310 91 Y HA 0.568 5.118 4.550 -0.000 0.000 0.326 91 Y C -0.606 175.098 175.900 -0.326 0.000 1.151 91 Y CA -0.842 57.145 58.100 -0.187 0.000 1.195 91 Y CB 1.305 39.739 38.460 -0.042 0.000 1.210 91 Y HN 0.512 nan 8.280 nan 0.000 0.483 92 A N 2.924 125.528 122.820 -0.361 0.000 3.165 92 A HA 0.577 4.897 4.320 -0.000 0.000 0.212 92 A C 1.010 178.311 177.584 -0.472 0.000 0.935 92 A CA -0.035 51.663 52.037 -0.565 0.000 1.100 92 A CB -0.576 17.989 19.000 -0.726 0.000 1.260 92 A HN 1.923 nan 8.150 nan 0.000 0.532 93 G N 0.160 108.696 108.800 -0.439 0.000 4.039 93 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 93 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 93 G C 0.267 174.794 174.900 -0.621 0.000 1.391 93 G CA 0.915 45.647 45.100 -0.612 0.000 0.920 93 G HN 0.996 nan 8.290 nan 0.000 0.599 94 Y N 1.829 122.049 120.300 -0.134 0.000 2.614 94 Y HA 0.546 5.096 4.550 -0.000 0.000 0.296 94 Y C 0.473 176.315 175.900 -0.097 0.000 0.942 94 Y CA -0.116 57.928 58.100 -0.094 0.000 1.111 94 Y CB 0.989 39.403 38.460 -0.076 0.000 1.182 94 Y HN 0.978 nan 8.280 nan 0.000 0.624 95 S N 0.044 115.727 115.700 -0.028 0.000 2.714 95 S HA 0.828 5.298 4.470 -0.000 0.000 0.284 95 S C -1.307 173.195 174.600 -0.163 0.000 1.019 95 S CA -0.550 57.608 58.200 -0.070 0.000 0.856 95 S CB 0.879 64.029 63.200 -0.083 0.000 1.075 95 S HN 0.566 nan 8.310 nan 0.000 0.455 96 A N 0.899 123.621 122.820 -0.162 0.000 2.552 96 A HA 1.019 5.339 4.320 -0.000 0.000 0.288 96 A C -0.553 176.860 177.584 -0.285 0.000 1.193 96 A CA -0.799 51.064 52.037 -0.289 0.000 0.713 96 A CB 1.509 20.315 19.000 -0.322 0.000 1.305 96 A HN 1.352 nan 8.150 nan 0.000 0.424 97 T N -0.034 114.267 114.554 -0.423 0.000 2.900 97 T HA 0.688 5.038 4.350 -0.000 0.000 0.303 97 T C -1.305 173.072 174.700 -0.538 0.000 1.142 97 T CA -0.067 61.853 62.100 -0.299 0.000 1.007 97 T CB 0.888 69.689 68.868 -0.111 0.000 1.156 97 T HN 0.396 nan 8.240 nan 0.000 0.490 98 F N 0.138 120.072 119.950 -0.027 0.000 2.594 98 F HA 0.711 5.238 4.527 -0.000 0.000 0.335 98 F C 1.209 176.998 175.800 -0.018 0.000 1.058 98 F CA -0.753 57.225 58.000 -0.037 0.000 0.981 98 F CB 1.177 40.117 39.000 -0.099 0.000 1.289 98 F HN 0.748 nan 8.300 nan 0.000 0.490 99 G N -0.001 108.935 108.800 0.227 0.000 2.611 99 G HA2 0.218 4.178 3.960 -0.000 0.000 0.273 99 G HA3 0.218 4.178 3.960 -0.000 0.000 0.273 99 G C 0.469 175.465 174.900 0.160 0.000 1.305 99 G CA -0.359 44.838 45.100 0.162 0.000 1.010 99 G HN 0.641 nan 8.290 nan 0.000 0.509 100 Q N -0.541 119.344 119.800 0.141 0.000 2.311 100 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 100 Q C 0.884 176.994 176.000 0.183 0.000 0.954 100 Q CA 1.098 56.975 55.803 0.124 0.000 0.885 100 Q CB -0.312 28.488 28.738 0.103 0.000 0.963 100 Q HN 1.845 nan 8.270 nan 0.000 0.471 101 G N 0.299 109.260 108.800 0.268 0.000 2.697 101 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.686 101 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.686 101 G C -0.955 174.125 174.900 0.301 0.000 1.179 101 G CA -0.301 45.048 45.100 0.414 0.000 0.765 101 G HN 0.175 nan 8.290 nan 0.000 0.649 102 T N 1.668 116.411 114.554 0.315 0.000 2.770 102 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 102 T C 0.504 175.347 174.700 0.238 0.000 0.988 102 T CA -0.568 61.686 62.100 0.257 0.000 0.957 102 T CB 0.996 70.013 68.868 0.249 0.000 0.930 102 T HN 0.871 nan 8.240 nan 0.000 0.443 103 R N 1.656 122.265 120.500 0.181 0.000 2.343 103 R HA 0.738 5.078 4.340 -0.000 0.000 0.320 103 R C -1.271 175.138 176.300 0.182 0.000 0.956 103 R CA -0.790 55.413 56.100 0.173 0.000 0.836 103 R CB 0.939 31.318 30.300 0.132 0.000 1.151 103 R HN 0.319 nan 8.270 nan 0.000 0.450 104 V N 4.278 124.323 119.914 0.220 0.000 2.383 104 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 104 V C 0.022 176.303 176.094 0.311 0.000 1.036 104 V CA -0.233 62.181 62.300 0.190 0.000 0.889 104 V CB 1.138 33.033 31.823 0.119 0.000 0.985 104 V HN 0.990 nan 8.190 nan 0.000 0.459 105 E N 4.209 124.623 120.200 0.357 0.000 2.339 105 E HA 0.480 4.830 4.350 -0.000 0.000 0.262 105 E C -0.960 175.966 176.600 0.543 0.000 0.934 105 E CA -0.900 55.784 56.400 0.473 0.000 0.802 105 E CB 2.048 31.969 29.700 0.368 0.000 1.275 105 E HN 0.249 nan 8.360 nan 0.000 0.427 106 I N 2.550 123.199 120.570 0.131 0.000 2.366 106 I HA 0.045 4.215 4.170 -0.000 0.000 0.302 106 I C 0.759 176.845 176.117 -0.051 0.000 1.194 106 I CA -0.178 60.953 61.300 -0.282 0.000 1.667 106 I CB -1.347 36.164 38.000 -0.816 0.000 1.501 106 I HN 0.562 nan 8.210 nan 0.000 0.776 107 K N 5.123 125.591 120.400 0.115 0.000 2.579 107 K HA -0.040 4.280 4.320 -0.000 0.000 0.277 107 K C 0.331 176.842 176.600 -0.150 0.000 0.985 107 K CA 0.754 57.089 56.287 0.080 0.000 1.088 107 K CB 0.341 32.897 32.500 0.094 0.000 0.836 107 K HN 0.862 nan 8.250 nan 0.000 0.487 108 R N 0.351 120.653 120.500 -0.330 0.000 2.765 108 R HA 0.101 4.441 4.340 -0.000 0.000 0.277 108 R C -1.109 174.956 176.300 -0.391 0.000 1.028 108 R CA -0.581 55.278 56.100 -0.401 0.000 0.860 108 R CB 0.168 30.152 30.300 -0.525 0.000 1.270 108 R HN 0.533 nan 8.270 nan 0.000 0.484 109 T N 0.306 114.736 114.554 -0.208 0.000 2.923 109 T HA 0.066 4.416 4.350 -0.000 0.000 0.309 109 T C 0.307 174.981 174.700 -0.042 0.000 1.059 109 T CA -0.101 61.948 62.100 -0.085 0.000 1.133 109 T CB 0.246 69.075 68.868 -0.065 0.000 1.053 109 T HN 0.422 nan 8.240 nan 0.000 0.530 110 V N 3.985 123.962 119.914 0.105 0.000 2.740 110 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 110 V C 0.768 176.931 176.094 0.114 0.000 1.054 110 V CA 0.609 63.036 62.300 0.212 0.000 1.106 110 V CB 0.513 32.405 31.823 0.114 0.000 0.957 110 V HN 1.266 nan 8.190 nan 0.000 0.486 111 A N 4.274 127.189 122.820 0.159 0.000 2.517 111 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 111 A C -0.412 177.279 177.584 0.178 0.000 1.050 111 A CA -0.112 52.000 52.037 0.124 0.000 0.694 111 A CB 1.434 20.507 19.000 0.122 0.000 1.277 111 A HN 1.349 nan 8.150 nan 0.000 0.400 112 A N 2.930 125.828 122.820 0.131 0.000 2.322 112 A HA 0.800 5.120 4.320 -0.000 0.000 0.269 112 A C -2.459 175.295 177.584 0.283 0.000 1.094 112 A CA -1.558 50.592 52.037 0.188 0.000 0.807 112 A CB -0.110 18.935 19.000 0.075 0.000 1.047 112 A HN 0.559 nan 8.150 nan 0.000 0.487 113 P HA 0.170 nan 4.420 nan 0.000 0.282 113 P C -0.248 177.061 177.300 0.014 0.000 1.262 113 P CA -0.060 63.155 63.100 0.191 0.000 0.773 113 P CB 0.815 32.413 31.700 -0.169 0.000 0.879 114 S N 2.428 118.127 115.700 -0.002 0.000 2.579 114 S HA 0.387 4.857 4.470 -0.000 0.000 0.275 114 S C 0.491 174.795 174.600 -0.493 0.000 1.345 114 S CA -0.568 57.514 58.200 -0.196 0.000 1.031 114 S CB 0.270 63.438 63.200 -0.054 0.000 0.892 114 S HN 0.417 nan 8.310 nan 0.000 0.529 115 V N -0.200 119.172 119.914 -0.903 0.000 2.686 115 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 115 V C -1.391 174.103 176.094 -0.999 0.000 1.065 115 V CA -0.970 60.848 62.300 -0.803 0.000 0.894 115 V CB 0.739 32.321 31.823 -0.402 0.000 1.004 115 V HN 0.776 nan 8.190 nan 0.000 0.424 116 F N 3.100 122.983 119.950 -0.112 0.000 2.561 116 F HA 0.777 5.304 4.527 -0.000 0.000 0.313 116 F C -0.269 175.393 175.800 -0.229 0.000 1.126 116 F CA -0.864 56.995 58.000 -0.236 0.000 0.918 116 F CB 2.131 40.916 39.000 -0.358 0.000 1.199 116 F HN 0.563 nan 8.300 nan 0.000 0.444 117 I N 3.314 123.843 120.570 -0.069 0.000 2.603 117 I HA 0.761 4.931 4.170 -0.000 0.000 0.300 117 I C -1.747 174.403 176.117 0.054 0.000 1.017 117 I CA -0.889 60.474 61.300 0.106 0.000 1.098 117 I CB 1.715 39.857 38.000 0.237 0.000 1.279 117 I HN 0.489 nan 8.210 nan 0.000 0.437 118 F N 7.521 127.649 119.950 0.297 0.000 2.941 118 F HA 0.528 5.055 4.527 -0.000 0.000 0.359 118 F C -2.349 173.508 175.800 0.094 0.000 1.231 118 F CA -2.114 55.976 58.000 0.149 0.000 1.089 118 F CB 1.933 41.012 39.000 0.132 0.000 1.407 118 F HN 0.373 nan 8.300 nan 0.000 0.538 119 P HA 0.254 nan 4.420 nan 0.000 0.274 119 P C -2.651 174.561 177.300 -0.147 0.000 1.246 119 P CA -1.207 61.764 63.100 -0.215 0.000 0.795 119 P CB 0.561 31.780 31.700 -0.803 0.000 1.006 120 P HA 0.023 nan 4.420 nan 0.000 0.274 120 P C 0.117 177.333 177.300 -0.140 0.000 1.246 120 P CA -0.051 62.929 63.100 -0.200 0.000 0.795 120 P CB 0.298 31.808 31.700 -0.318 0.000 1.006 121 S N 0.268 115.905 115.700 -0.105 0.000 2.572 121 S HA 0.025 4.495 4.470 -0.000 0.000 0.279 121 S C 0.667 175.237 174.600 -0.049 0.000 1.341 121 S CA -0.063 58.095 58.200 -0.071 0.000 1.043 121 S CB -0.094 63.067 63.200 -0.064 0.000 0.887 121 S HN 0.355 nan 8.310 nan 0.000 0.516 122 D N 1.714 122.096 120.400 -0.029 0.000 2.144 122 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 122 D C 1.586 177.879 176.300 -0.011 0.000 0.978 122 D CA 1.282 55.277 54.000 -0.008 0.000 0.833 122 D CB -0.455 40.344 40.800 -0.001 0.000 0.961 122 D HN 0.823 nan 8.370 nan 0.000 0.470 123 E N 0.383 120.571 120.200 -0.021 0.000 2.095 123 E HA -0.376 3.974 4.350 -0.000 0.000 0.212 123 E C 2.019 178.605 176.600 -0.023 0.000 1.044 123 E CA 1.801 58.188 56.400 -0.022 0.000 0.857 123 E CB -0.067 29.616 29.700 -0.028 0.000 0.764 123 E HN 0.402 nan 8.360 nan 0.000 0.462 124 Q N 0.006 119.785 119.800 -0.035 0.000 2.049 124 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 124 Q C 2.476 178.459 176.000 -0.028 0.000 0.971 124 Q CA 1.251 57.030 55.803 -0.039 0.000 0.833 124 Q CB -0.126 28.575 28.738 -0.063 0.000 0.896 124 Q HN 0.309 nan 8.270 nan 0.000 0.434 125 L N 1.422 122.631 121.223 -0.023 0.000 1.994 125 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 125 L C 2.114 179.001 176.870 0.029 0.000 1.071 125 L CA 2.049 56.894 54.840 0.009 0.000 0.745 125 L CB -0.767 41.321 42.059 0.047 0.000 0.892 125 L HN 0.100 nan 8.230 nan 0.000 0.431 126 K N 0.101 120.514 120.400 0.023 0.000 2.054 126 K HA -0.313 4.007 4.320 -0.000 0.000 0.227 126 K C 1.904 178.510 176.600 0.011 0.000 1.019 126 K CA 2.842 59.137 56.287 0.015 0.000 0.978 126 K CB -0.960 31.542 32.500 0.004 0.000 0.782 126 K HN 0.687 nan 8.250 nan 0.000 0.454 127 S N -2.148 113.553 115.700 0.002 0.000 2.603 127 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 127 S C 1.204 175.805 174.600 0.001 0.000 0.967 127 S CA 0.510 58.709 58.200 -0.001 0.000 0.920 127 S CB 0.673 63.868 63.200 -0.007 0.000 0.773 127 S HN 0.644 nan 8.310 nan 0.000 0.529 128 G N -0.057 108.747 108.800 0.007 0.000 2.485 128 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.181 128 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.181 128 G C 0.001 174.909 174.900 0.013 0.000 0.999 128 G CA -0.098 45.010 45.100 0.013 0.000 0.721 128 G HN 0.630 nan 8.290 nan 0.000 0.486 129 T N 0.280 114.831 114.554 -0.005 0.000 2.893 129 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 129 T C -0.350 174.307 174.700 -0.072 0.000 1.028 129 T CA 0.179 62.263 62.100 -0.026 0.000 0.995 129 T CB 2.290 71.139 68.868 -0.032 0.000 1.051 129 T HN 1.404 nan 8.240 nan 0.000 0.470 130 A N 1.598 124.347 122.820 -0.118 0.000 2.285 130 A HA 0.692 5.012 4.320 -0.000 0.000 0.310 130 A C -0.051 177.359 177.584 -0.290 0.000 1.266 130 A CA -0.684 51.181 52.037 -0.288 0.000 0.832 130 A CB 0.738 19.483 19.000 -0.424 0.000 1.163 130 A HN 0.625 nan 8.150 nan 0.000 0.499 131 S N 1.893 117.436 115.700 -0.261 0.000 2.577 131 S HA 0.428 4.897 4.470 -0.000 0.000 0.294 131 S C -0.263 174.220 174.600 -0.195 0.000 1.161 131 S CA -0.346 57.738 58.200 -0.194 0.000 1.143 131 S CB 0.539 63.670 63.200 -0.116 0.000 0.991 131 S HN 0.575 nan 8.310 nan 0.000 0.475 132 V N 4.365 124.135 119.914 -0.241 0.000 2.465 132 V HA 0.554 4.674 4.120 -0.000 0.000 0.279 132 V C 0.043 176.183 176.094 0.076 0.000 1.045 132 V CA -0.545 61.681 62.300 -0.123 0.000 0.938 132 V CB 1.280 32.941 31.823 -0.269 0.000 0.986 132 V HN 0.519 nan 8.190 nan 0.000 0.467 133 V N 3.614 123.747 119.914 0.366 0.000 2.735 133 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 133 V C -0.410 176.062 176.094 0.629 0.000 1.061 133 V CA -0.539 62.075 62.300 0.523 0.000 0.913 133 V CB 2.076 34.097 31.823 0.330 0.000 1.005 133 V HN 1.024 nan 8.190 nan 0.000 0.428 134 c N 5.292 124.172 118.600 0.466 0.000 2.547 134 c HA 0.788 5.358 4.570 -0.000 0.000 0.313 134 c C -0.889 173.291 174.090 0.149 0.000 1.191 134 c CA -0.442 55.986 56.329 0.166 0.000 1.474 134 c CB 0.760 43.089 42.510 -0.302 0.000 2.081 134 c HN 0.967 nan 8.230 nan 0.000 0.476 135 L N 5.168 126.474 121.223 0.139 0.000 2.362 135 L HA 0.682 5.021 4.340 -0.000 0.000 0.275 135 L C -1.477 175.421 176.870 0.047 0.000 0.998 135 L CA -0.661 54.295 54.840 0.193 0.000 0.820 135 L CB 1.697 44.009 42.059 0.422 0.000 1.270 135 L HN 0.596 nan 8.230 nan 0.000 0.415 136 L N 4.346 125.602 121.223 0.054 0.000 2.324 136 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 136 L C -0.274 176.758 176.870 0.271 0.000 1.012 136 L CA -0.122 54.715 54.840 -0.006 0.000 0.859 136 L CB 1.102 42.978 42.059 -0.305 0.000 1.224 136 L HN 0.439 nan 8.230 nan 0.000 0.429 137 N N 3.269 122.113 118.700 0.239 0.000 2.408 137 N HA 0.255 4.995 4.740 -0.000 0.000 0.257 137 N C -0.142 175.574 175.510 0.342 0.000 1.064 137 N CA 0.172 53.404 53.050 0.304 0.000 0.952 137 N CB 0.314 38.997 38.487 0.327 0.000 1.093 137 N HN 0.425 nan 8.380 nan 0.000 0.490 138 N N 2.236 121.117 118.700 0.302 0.000 2.725 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 138 N C -1.534 174.132 175.510 0.260 0.000 1.087 138 N CA 0.810 53.968 53.050 0.179 0.000 0.690 138 N CB -1.093 37.481 38.487 0.145 0.000 0.891 138 N HN 0.493 nan 8.380 nan 0.000 0.553 139 F N -0.584 119.484 119.950 0.198 0.000 2.611 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 139 F C -0.503 175.543 175.800 0.410 0.000 1.061 139 F CA -1.194 56.972 58.000 0.277 0.000 0.954 139 F CB 1.239 40.399 39.000 0.267 0.000 1.301 139 F HN 0.038 nan 8.300 nan 0.000 0.482 140 Y N 1.379 121.880 120.300 0.335 0.000 2.624 140 Y HA 0.631 5.180 4.550 -0.000 0.000 0.334 140 Y C -3.072 173.043 175.900 0.358 0.000 1.155 140 Y CA -2.338 55.937 58.100 0.290 0.000 1.046 140 Y CB 2.353 40.890 38.460 0.128 0.000 1.316 140 Y HN 0.525 nan 8.280 nan 0.000 0.457 141 P HA 0.200 nan 4.420 nan 0.000 0.289 141 P C -0.087 177.107 177.300 -0.175 0.000 1.299 141 P CA 0.024 62.593 63.100 -0.886 0.000 0.766 141 P CB 1.068 32.431 31.700 -0.561 0.000 1.226 142 R N -0.155 120.147 120.500 -0.329 0.000 2.090 142 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 142 R C 0.841 177.119 176.300 -0.036 0.000 1.110 142 R CA 0.931 56.787 56.100 -0.407 0.000 0.973 142 R CB -0.080 29.695 30.300 -0.875 0.000 0.869 142 R HN 0.504 nan 8.270 nan 0.000 0.440 143 E N 0.757 120.938 120.200 -0.032 0.000 2.301 143 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 143 E C -1.233 175.271 176.600 -0.160 0.000 1.030 143 E CA -0.385 55.984 56.400 -0.053 0.000 0.852 143 E CB 1.745 31.413 29.700 -0.054 0.000 1.060 143 E HN 0.269 nan 8.360 nan 0.000 0.401 144 A N 2.454 125.127 122.820 -0.244 0.000 2.572 144 A HA 0.508 4.828 4.320 -0.000 0.000 0.295 144 A C -0.888 176.545 177.584 -0.252 0.000 1.072 144 A CA -0.913 50.882 52.037 -0.402 0.000 0.691 144 A CB 1.689 20.237 19.000 -0.753 0.000 1.291 144 A HN 0.492 nan 8.150 nan 0.000 0.404 145 K N 0.996 121.262 120.400 -0.225 0.000 2.185 145 K HA 0.642 4.962 4.320 -0.000 0.000 0.269 145 K C -1.508 174.971 176.600 -0.202 0.000 0.987 145 K CA -0.368 55.821 56.287 -0.164 0.000 0.865 145 K CB 1.571 34.001 32.500 -0.116 0.000 1.090 145 K HN 0.470 nan 8.250 nan 0.000 0.450 146 V N 5.137 124.938 119.914 -0.188 0.000 2.445 146 V HA 0.203 4.323 4.120 -0.000 0.000 0.283 146 V C -0.846 175.109 176.094 -0.233 0.000 1.014 146 V CA -0.922 61.225 62.300 -0.255 0.000 0.852 146 V CB 1.364 33.007 31.823 -0.300 0.000 1.021 146 V HN 0.737 nan 8.190 nan 0.000 0.435 147 Q N 2.936 122.614 119.800 -0.203 0.000 2.312 147 Q HA 0.481 4.821 4.340 -0.000 0.000 0.263 147 Q C -1.381 174.538 176.000 -0.135 0.000 0.995 147 Q CA -0.659 55.076 55.803 -0.113 0.000 0.853 147 Q CB 2.389 31.103 28.738 -0.041 0.000 1.300 147 Q HN 0.693 nan 8.270 nan 0.000 0.448 148 W N 2.755 124.037 121.300 -0.030 0.000 2.437 148 W HA 0.245 4.905 4.660 -0.000 0.000 0.312 148 W C 0.158 176.641 176.519 -0.060 0.000 1.242 148 W CA -0.433 56.895 57.345 -0.028 0.000 1.340 148 W CB 0.635 30.095 29.460 0.000 0.000 1.327 148 W HN 0.176 nan 8.180 nan 0.000 0.476 149 K N 2.714 123.198 120.400 0.140 0.000 2.183 149 K HA 0.533 4.852 4.320 -0.000 0.000 0.274 149 K C -0.845 175.726 176.600 -0.050 0.000 1.009 149 K CA -0.943 55.359 56.287 0.026 0.000 0.888 149 K CB 2.265 34.754 32.500 -0.018 0.000 1.078 149 K HN 0.132 nan 8.250 nan 0.000 0.459 150 V N 3.474 123.294 119.914 -0.157 0.000 2.357 150 V HA 0.042 4.161 4.120 -0.000 0.000 0.281 150 V C -0.503 175.370 176.094 -0.370 0.000 1.015 150 V CA -0.311 61.763 62.300 -0.378 0.000 0.827 150 V CB 0.946 32.512 31.823 -0.429 0.000 1.018 150 V HN 0.889 nan 8.190 nan 0.000 0.432 151 D N 4.178 124.383 120.400 -0.325 0.000 2.945 151 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 151 D C 0.900 177.137 176.300 -0.105 0.000 1.158 151 D CA 1.414 55.316 54.000 -0.164 0.000 0.805 151 D CB -0.808 39.955 40.800 -0.062 0.000 1.098 151 D HN 0.798 nan 8.370 nan 0.000 0.426 152 N N -3.270 115.364 118.700 -0.110 0.000 2.984 152 N HA -0.182 4.558 4.740 -0.000 0.000 0.227 152 N C -0.081 175.388 175.510 -0.068 0.000 0.903 152 N CA 1.201 54.209 53.050 -0.069 0.000 0.995 152 N CB -1.363 37.096 38.487 -0.046 0.000 1.065 152 N HN 0.515 nan 8.380 nan 0.000 0.585 153 A N 0.988 123.747 122.820 -0.101 0.000 2.260 153 A HA 0.555 4.875 4.320 -0.000 0.000 0.308 153 A C 0.708 178.250 177.584 -0.070 0.000 1.254 153 A CA -0.418 51.566 52.037 -0.089 0.000 0.874 153 A CB 0.769 19.686 19.000 -0.138 0.000 1.153 153 A HN 0.232 nan 8.150 nan 0.000 0.527 154 L N 1.692 122.893 121.223 -0.036 0.000 2.510 154 L HA -0.027 4.312 4.340 -0.000 0.000 0.300 154 L C 0.486 177.355 176.870 -0.002 0.000 1.283 154 L CA 1.447 56.281 54.840 -0.010 0.000 0.834 154 L CB -0.019 42.037 42.059 -0.006 0.000 1.085 154 L HN 0.790 nan 8.230 nan 0.000 0.545 155 Q N 1.137 120.961 119.800 0.041 0.000 2.668 155 Q HA 0.797 5.137 4.340 -0.000 0.000 0.298 155 Q C -1.161 174.870 176.000 0.051 0.000 1.071 155 Q CA -0.478 55.347 55.803 0.038 0.000 0.789 155 Q CB 2.017 30.791 28.738 0.062 0.000 1.497 155 Q HN 0.794 nan 8.270 nan 0.000 0.460 156 S N -3.065 112.658 115.700 0.039 0.000 2.683 156 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 156 S C 0.432 175.048 174.600 0.026 0.000 1.059 156 S CA 0.102 58.328 58.200 0.043 0.000 0.847 156 S CB 0.669 63.888 63.200 0.032 0.000 1.078 156 S HN 1.172 nan 8.310 nan 0.000 0.456 157 G N 2.099 110.918 108.800 0.031 0.000 2.300 157 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 157 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 157 G C 0.435 175.341 174.900 0.011 0.000 0.980 157 G CA 1.088 46.200 45.100 0.021 0.000 0.635 157 G HN 1.789 nan 8.290 nan 0.000 0.552 158 N N 0.087 118.787 118.700 -0.000 0.000 2.327 158 N HA 0.329 5.069 4.740 -0.000 0.000 0.231 158 N C 0.184 175.665 175.510 -0.048 0.000 1.130 158 N CA 0.761 53.794 53.050 -0.028 0.000 0.845 158 N CB 0.271 38.728 38.487 -0.048 0.000 1.073 158 N HN 1.070 nan 8.380 nan 0.000 0.496 159 S N -1.458 114.247 115.700 0.008 0.000 2.533 159 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 159 S C -1.262 173.396 174.600 0.098 0.000 1.143 159 S CA -0.814 57.415 58.200 0.049 0.000 0.891 159 S CB 2.317 65.603 63.200 0.144 0.000 1.105 159 S HN 0.133 nan 8.310 nan 0.000 0.468 160 Q N 0.940 120.801 119.800 0.102 0.000 2.301 160 Q HA 0.649 4.989 4.340 -0.000 0.000 0.267 160 Q C -0.658 175.415 176.000 0.123 0.000 1.035 160 Q CA -0.631 55.226 55.803 0.091 0.000 0.856 160 Q CB 1.702 30.479 28.738 0.064 0.000 1.337 160 Q HN 0.857 nan 8.270 nan 0.000 0.450 161 E N -0.271 119.985 120.200 0.095 0.000 2.423 161 E HA 0.787 5.137 4.350 -0.000 0.000 0.269 161 E C -1.326 175.320 176.600 0.077 0.000 0.948 161 E CA -1.114 55.343 56.400 0.095 0.000 0.802 161 E CB 2.023 31.772 29.700 0.082 0.000 1.339 161 E HN 0.315 nan 8.360 nan 0.000 0.445 162 S N 0.279 116.030 115.700 0.084 0.000 2.543 162 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 162 S C -1.802 172.858 174.600 0.101 0.000 1.152 162 S CA -0.715 57.534 58.200 0.081 0.000 0.910 162 S CB 1.769 65.015 63.200 0.078 0.000 1.105 162 S HN 0.464 nan 8.310 nan 0.000 0.465 163 V N 3.107 123.082 119.914 0.100 0.000 2.864 163 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 163 V C 0.508 176.681 176.094 0.131 0.000 1.073 163 V CA -0.277 62.102 62.300 0.132 0.000 0.956 163 V CB 2.345 34.238 31.823 0.117 0.000 1.023 163 V HN 1.042 nan 8.190 nan 0.000 0.435 164 T N 2.954 117.601 114.554 0.156 0.000 2.874 164 T HA 0.344 4.694 4.350 -0.000 0.000 0.281 164 T C -0.156 174.645 174.700 0.168 0.000 0.994 164 T CA -0.227 61.952 62.100 0.131 0.000 1.015 164 T CB 0.927 69.863 68.868 0.113 0.000 1.028 164 T HN 0.776 nan 8.240 nan 0.000 0.523 165 E N 0.725 120.997 120.200 0.120 0.000 2.280 165 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 165 E C -0.244 176.363 176.600 0.013 0.000 1.088 165 E CA -0.503 55.980 56.400 0.138 0.000 0.915 165 E CB 0.737 30.501 29.700 0.107 0.000 1.141 165 E HN 0.496 nan 8.360 nan 0.000 0.433 166 Q N 1.705 121.461 119.800 -0.074 0.000 2.255 166 Q HA -0.076 4.264 4.340 -0.000 0.000 0.280 166 Q C -0.930 174.936 176.000 -0.224 0.000 1.068 166 Q CA 0.005 55.552 55.803 -0.427 0.000 0.911 166 Q CB 0.372 28.875 28.738 -0.392 0.000 1.157 166 Q HN 0.315 nan 8.270 nan 0.000 0.380 167 D N 2.020 122.265 120.400 -0.258 0.000 2.570 167 D HA -0.086 4.554 4.640 -0.000 0.000 0.243 167 D C 0.648 176.911 176.300 -0.062 0.000 1.171 167 D CA 0.855 54.779 54.000 -0.127 0.000 0.879 167 D CB 0.617 41.347 40.800 -0.116 0.000 1.143 167 D HN 0.638 nan 8.370 nan 0.000 0.511 168 S N 3.650 119.338 115.700 -0.020 0.000 2.640 168 S HA -0.398 4.072 4.470 -0.000 0.000 0.322 168 S C 1.546 176.147 174.600 0.003 0.000 1.292 168 S CA 2.050 60.248 58.200 -0.003 0.000 1.100 168 S CB -0.282 62.908 63.200 -0.017 0.000 1.025 168 S HN 0.709 nan 8.310 nan 0.000 0.457 169 K N -0.035 120.355 120.400 -0.017 0.000 2.493 169 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 169 K C 0.117 176.697 176.600 -0.034 0.000 1.355 169 K CA 0.811 57.088 56.287 -0.017 0.000 0.953 169 K CB 0.758 33.248 32.500 -0.017 0.000 1.316 169 K HN 0.438 nan 8.250 nan 0.000 0.522 170 D N -1.744 118.618 120.400 -0.063 0.000 2.563 170 D HA 0.139 4.779 4.640 -0.000 0.000 0.256 170 D C -0.193 176.021 176.300 -0.144 0.000 1.400 170 D CA 0.072 54.020 54.000 -0.086 0.000 0.800 170 D CB 0.550 41.314 40.800 -0.060 0.000 1.145 170 D HN -0.053 nan 8.370 nan 0.000 0.501 171 S N -0.852 114.744 115.700 -0.173 0.000 2.981 171 S HA -0.213 4.256 4.470 -0.000 0.000 0.274 171 S C 0.783 175.181 174.600 -0.336 0.000 1.297 171 S CA 1.384 59.420 58.200 -0.273 0.000 1.266 171 S CB -2.180 60.838 63.200 -0.303 0.000 1.542 171 S HN 0.894 nan 8.310 nan 0.000 0.674 172 T N -0.683 113.722 114.554 -0.248 0.000 2.766 172 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 172 T C -0.092 174.304 174.700 -0.506 0.000 1.024 172 T CA -0.154 61.809 62.100 -0.228 0.000 1.018 172 T CB 0.395 69.210 68.868 -0.088 0.000 1.002 172 T HN 0.236 nan 8.240 nan 0.000 0.532 173 Y N -0.288 119.772 120.300 -0.401 0.000 2.409 173 Y HA 0.551 5.100 4.550 -0.000 0.000 0.339 173 Y C 0.652 176.187 175.900 -0.609 0.000 1.033 173 Y CA -0.763 57.030 58.100 -0.512 0.000 1.094 173 Y CB 2.282 40.292 38.460 -0.750 0.000 1.210 173 Y HN 0.786 nan 8.280 nan 0.000 0.456 174 S N 3.882 119.582 115.700 0.000 0.000 2.689 174 S HA 0.810 5.279 4.470 -0.000 0.000 0.306 174 S C -1.319 173.476 174.600 0.325 0.000 1.104 174 S CA -0.962 57.395 58.200 0.261 0.000 0.973 174 S CB 2.052 65.385 63.200 0.222 0.000 1.121 174 S HN 0.644 nan 8.310 nan 0.000 0.523 175 L N 0.525 121.978 121.223 0.383 0.000 2.611 175 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 175 L C -0.608 176.371 176.870 0.181 0.000 0.924 175 L CA -0.615 54.375 54.840 0.250 0.000 0.901 175 L CB 1.768 43.974 42.059 0.247 0.000 1.369 175 L HN 0.815 nan 8.230 nan 0.000 0.415 176 S N 2.754 118.547 115.700 0.155 0.000 2.652 176 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 176 S C -0.113 174.563 174.600 0.126 0.000 1.243 176 S CA -0.501 57.790 58.200 0.152 0.000 0.999 176 S CB 1.714 65.007 63.200 0.155 0.000 0.973 176 S HN 0.717 nan 8.310 nan 0.000 0.544 177 S N 0.386 116.179 115.700 0.156 0.000 2.502 177 S HA 0.676 5.146 4.470 -0.000 0.000 0.304 177 S C -1.119 173.747 174.600 0.444 0.000 1.097 177 S CA -0.691 57.653 58.200 0.241 0.000 1.045 177 S CB 1.125 64.395 63.200 0.117 0.000 1.019 177 S HN 0.863 nan 8.310 nan 0.000 0.481 178 T N 4.067 118.838 114.554 0.363 0.000 2.833 178 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 178 T C -0.540 174.208 174.700 0.080 0.000 1.015 178 T CA -0.703 61.554 62.100 0.262 0.000 0.963 178 T CB 0.805 69.742 68.868 0.116 0.000 0.955 178 T HN 0.374 nan 8.240 nan 0.000 0.449 179 L N 3.932 124.986 121.223 -0.281 0.000 2.584 179 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 179 L C 0.327 177.015 176.870 -0.303 0.000 1.195 179 L CA 0.898 55.355 54.840 -0.638 0.000 0.920 179 L CB -0.300 41.103 42.059 -1.094 0.000 1.173 179 L HN 0.755 nan 8.230 nan 0.000 0.489 180 T N 6.689 121.121 114.554 -0.204 0.000 2.786 180 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 180 T C -0.015 174.618 174.700 -0.112 0.000 0.992 180 T CA -0.453 61.562 62.100 -0.141 0.000 0.954 180 T CB 0.881 69.700 68.868 -0.082 0.000 0.934 180 T HN 0.344 nan 8.240 nan 0.000 0.440 181 L N 2.035 123.197 121.223 -0.101 0.000 2.323 181 L HA 0.592 4.932 4.340 -0.000 0.000 0.265 181 L C 0.725 177.600 176.870 0.008 0.000 1.012 181 L CA -1.250 53.578 54.840 -0.020 0.000 0.820 181 L CB 2.038 44.128 42.059 0.053 0.000 1.334 181 L HN 0.652 nan 8.230 nan 0.000 0.427 182 S N -0.111 115.615 115.700 0.044 0.000 2.573 182 S HA 0.050 4.520 4.470 -0.000 0.000 0.277 182 S C 0.799 175.463 174.600 0.106 0.000 1.346 182 S CA -0.549 57.684 58.200 0.055 0.000 1.034 182 S CB 1.223 64.454 63.200 0.052 0.000 0.879 182 S HN 0.675 nan 8.310 nan 0.000 0.528 183 K N 1.209 121.664 120.400 0.092 0.000 2.147 183 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 183 K C 2.154 178.834 176.600 0.133 0.000 1.049 183 K CA 1.246 57.612 56.287 0.132 0.000 0.936 183 K CB -0.903 31.645 32.500 0.080 0.000 0.722 183 K HN 0.784 nan 8.250 nan 0.000 0.446 184 A N 1.754 124.629 122.820 0.091 0.000 1.849 184 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 184 A C 1.818 179.462 177.584 0.100 0.000 1.202 184 A CA 2.300 54.380 52.037 0.072 0.000 0.629 184 A CB -0.890 18.142 19.000 0.053 0.000 0.834 184 A HN 0.346 nan 8.150 nan 0.000 0.447 185 D N -2.474 118.010 120.400 0.141 0.000 2.178 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 185 D C 1.677 178.165 176.300 0.314 0.000 0.974 185 D CA 1.267 55.384 54.000 0.196 0.000 0.841 185 D CB -0.235 40.669 40.800 0.172 0.000 0.953 185 D HN 0.551 nan 8.370 nan 0.000 0.478 186 Y N 1.486 121.882 120.300 0.161 0.000 2.133 186 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 186 Y C 2.111 178.134 175.900 0.205 0.000 1.134 186 Y CA 1.485 59.707 58.100 0.204 0.000 1.133 186 Y CB -0.536 37.962 38.460 0.064 0.000 0.987 186 Y HN -0.157 nan 8.280 nan 0.000 0.502 187 E N 0.504 120.680 120.200 -0.040 0.000 2.208 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 187 E C 1.764 178.307 176.600 -0.095 0.000 1.014 187 E CA 1.953 58.287 56.400 -0.110 0.000 0.819 187 E CB -0.135 29.552 29.700 -0.022 0.000 0.735 187 E HN 0.465 nan 8.360 nan 0.000 0.469 188 K N -0.939 119.425 120.400 -0.060 0.000 2.486 188 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 188 K C -0.216 176.095 176.600 -0.482 0.000 1.033 188 K CA 0.364 56.492 56.287 -0.263 0.000 1.004 188 K CB 0.116 32.398 32.500 -0.364 0.000 0.798 188 K HN 0.266 nan 8.250 nan 0.000 0.495 189 H N -0.939 118.129 119.070 -0.005 0.000 2.894 189 H HA 0.095 4.651 4.556 -0.000 0.000 0.367 189 H C 0.501 175.842 175.328 0.022 0.000 1.144 189 H CA -0.660 55.370 56.048 -0.030 0.000 1.180 189 H CB 2.167 31.869 29.762 -0.099 0.000 1.758 189 H HN -0.155 nan 8.280 nan 0.000 0.541 190 K N 1.548 122.009 120.400 0.101 0.000 2.078 190 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 190 K C -0.351 176.345 176.600 0.159 0.000 1.043 190 K CA 0.642 57.004 56.287 0.125 0.000 0.960 190 K CB 0.475 33.018 32.500 0.071 0.000 0.761 190 K HN 0.259 nan 8.250 nan 0.000 0.448 191 V N 2.571 122.468 119.914 -0.027 0.000 2.407 191 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 191 V C -1.047 174.884 176.094 -0.273 0.000 1.037 191 V CA -0.675 61.593 62.300 -0.054 0.000 0.900 191 V CB 0.553 32.331 31.823 -0.075 0.000 0.983 191 V HN 0.149 nan 8.190 nan 0.000 0.459 192 Y N 2.693 122.756 120.300 -0.395 0.000 2.360 192 Y HA 0.752 5.302 4.550 -0.000 0.000 0.337 192 Y C 0.380 176.077 175.900 -0.339 0.000 1.039 192 Y CA -0.456 57.374 58.100 -0.451 0.000 1.109 192 Y CB 2.015 40.039 38.460 -0.726 0.000 1.201 192 Y HN 0.733 nan 8.280 nan 0.000 0.458 193 A N 1.710 124.561 122.820 0.051 0.000 2.449 193 A HA 0.664 4.984 4.320 -0.000 0.000 0.302 193 A C -1.635 176.003 177.584 0.090 0.000 1.048 193 A CA -0.698 51.362 52.037 0.039 0.000 0.708 193 A CB 1.138 20.122 19.000 -0.027 0.000 1.274 193 A HN 0.833 nan 8.150 nan 0.000 0.410 194 c N 1.522 120.072 118.600 -0.084 0.000 2.319 194 c HA 0.725 5.295 4.570 -0.000 0.000 0.323 194 c C -0.260 173.681 174.090 -0.248 0.000 1.277 194 c CA -0.261 55.873 56.329 -0.325 0.000 1.517 194 c CB 0.124 42.389 42.510 -0.408 0.000 2.206 194 c HN 0.887 nan 8.230 nan 0.000 0.486 195 E N 5.024 125.067 120.200 -0.262 0.000 2.346 195 E HA 0.438 4.788 4.350 -0.000 0.000 0.239 195 E C -0.947 175.533 176.600 -0.200 0.000 0.943 195 E CA -0.220 56.068 56.400 -0.186 0.000 0.751 195 E CB 1.035 30.661 29.700 -0.123 0.000 1.241 195 E HN 0.674 nan 8.360 nan 0.000 0.423 196 V N 2.865 122.653 119.914 -0.211 0.000 2.546 196 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 196 V C 0.378 176.373 176.094 -0.164 0.000 1.050 196 V CA -0.338 61.828 62.300 -0.224 0.000 0.981 196 V CB 1.480 33.141 31.823 -0.270 0.000 0.990 196 V HN 0.550 nan 8.190 nan 0.000 0.474 197 T N 4.026 118.481 114.554 -0.165 0.000 2.824 197 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 197 T C -0.908 173.740 174.700 -0.086 0.000 0.993 197 T CA -0.243 61.799 62.100 -0.097 0.000 0.967 197 T CB 0.954 69.770 68.868 -0.088 0.000 0.960 197 T HN 0.801 nan 8.240 nan 0.000 0.441 198 H N 1.063 120.068 119.070 -0.108 0.000 3.008 198 H HA 0.355 4.911 4.556 -0.000 0.000 0.354 198 H C 0.206 175.510 175.328 -0.041 0.000 1.252 198 H CA -0.841 55.156 56.048 -0.086 0.000 1.117 198 H CB 2.216 31.924 29.762 -0.091 0.000 1.857 198 H HN 0.601 nan 8.280 nan 0.000 0.547 199 Q N 0.879 120.749 119.800 0.117 0.000 2.376 199 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 199 Q C 0.934 176.810 176.000 -0.206 0.000 0.921 199 Q CA 0.978 56.748 55.803 -0.055 0.000 0.911 199 Q CB 0.134 28.858 28.738 -0.023 0.000 1.032 199 Q HN 0.820 nan 8.270 nan 0.000 0.510 200 G N 0.837 109.331 108.800 -0.510 0.000 2.572 200 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 200 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 200 G C 0.433 175.266 174.900 -0.112 0.000 1.133 200 G CA -0.058 44.859 45.100 -0.306 0.000 0.791 200 G HN 0.184 nan 8.290 nan 0.000 0.538 201 L N 1.584 122.777 121.223 -0.050 0.000 2.275 201 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 201 L C 1.653 178.515 176.870 -0.014 0.000 1.046 201 L CA -0.070 54.766 54.840 -0.008 0.000 0.805 201 L CB 1.315 43.385 42.059 0.019 0.000 1.193 201 L HN 0.165 nan 8.230 nan 0.000 0.426 202 S N 1.820 117.510 115.700 -0.017 0.000 2.470 202 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 202 S C 0.665 175.257 174.600 -0.014 0.000 1.006 202 S CA 0.557 58.748 58.200 -0.014 0.000 0.934 202 S CB 0.209 63.401 63.200 -0.013 0.000 0.778 202 S HN 0.707 nan 8.310 nan 0.000 0.517 203 S N 0.329 116.019 115.700 -0.016 0.000 2.537 203 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 203 S C -3.345 171.238 174.600 -0.028 0.000 1.142 203 S CA -1.191 56.997 58.200 -0.019 0.000 0.870 203 S CB 0.833 64.022 63.200 -0.018 0.000 1.112 203 S HN 0.027 nan 8.310 nan 0.000 0.466 204 P HA -0.028 nan 4.420 nan 0.000 0.252 204 P C -0.910 176.354 177.300 -0.059 0.000 1.126 204 P CA 0.422 63.491 63.100 -0.051 0.000 0.777 204 P CB 0.091 31.761 31.700 -0.049 0.000 0.711 205 V N 4.857 124.725 119.914 -0.077 0.000 2.539 205 V HA 0.413 4.533 4.120 -0.000 0.000 0.292 205 V C 0.252 176.282 176.094 -0.106 0.000 1.045 205 V CA 0.189 62.438 62.300 -0.085 0.000 0.945 205 V CB 1.981 33.748 31.823 -0.094 0.000 0.993 205 V HN 0.510 nan 8.190 nan 0.000 0.464 206 T N 4.904 119.403 114.554 -0.092 0.000 2.965 206 T HA 0.458 4.808 4.350 -0.000 0.000 0.306 206 T C -0.688 173.965 174.700 -0.077 0.000 0.991 206 T CA -0.926 61.119 62.100 -0.092 0.000 1.001 206 T CB 1.197 70.025 68.868 -0.067 0.000 0.984 206 T HN 0.320 nan 8.240 nan 0.000 0.446 207 K N 2.400 122.746 120.400 -0.090 0.000 2.164 207 K HA 0.853 5.173 4.320 -0.000 0.000 0.258 207 K C 0.074 176.662 176.600 -0.020 0.000 0.951 207 K CA -0.609 55.648 56.287 -0.050 0.000 0.844 207 K CB 1.906 34.366 32.500 -0.066 0.000 1.099 207 K HN 0.852 nan 8.250 nan 0.000 0.435 208 S N 0.701 116.416 115.700 0.026 0.000 2.656 208 S HA 0.797 5.266 4.470 -0.000 0.000 0.273 208 S C -1.104 173.580 174.600 0.141 0.000 1.168 208 S CA -0.963 57.255 58.200 0.030 0.000 0.817 208 S CB 1.000 64.181 63.200 -0.032 0.000 1.146 208 S HN 0.416 nan 8.310 nan 0.000 0.475 209 F N -0.308 119.738 119.950 0.161 0.000 2.599 209 F HA 0.825 5.352 4.527 -0.000 0.000 0.311 209 F C -1.188 174.732 175.800 0.199 0.000 1.076 209 F CA -1.210 56.882 58.000 0.152 0.000 0.937 209 F CB 0.664 39.754 39.000 0.150 0.000 1.282 209 F HN 0.653 nan 8.300 nan 0.000 0.460 210 N N 1.812 120.737 118.700 0.375 0.000 2.438 210 N HA 0.303 5.043 4.740 -0.000 0.000 0.282 210 N C -0.659 175.231 175.510 0.633 0.000 1.037 210 N CA -1.076 52.199 53.050 0.375 0.000 0.942 210 N CB 1.179 39.788 38.487 0.204 0.000 1.136 210 N HN 0.707 nan 8.380 nan 0.000 0.481 211 R N 1.873 122.799 120.500 0.709 0.000 2.679 211 R HA 0.178 4.518 4.340 -0.000 0.000 0.268 211 R C 0.363 176.798 176.300 0.225 0.000 1.044 211 R CA 0.850 57.279 56.100 0.547 0.000 1.105 211 R CB -0.394 30.201 30.300 0.491 0.000 0.989 211 R HN 0.945 nan 8.270 nan 0.000 0.447 212 G N 2.547 111.410 108.800 0.106 0.000 2.326 212 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 212 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 212 G C -0.307 174.625 174.900 0.054 0.000 1.096 212 G CA 0.600 45.732 45.100 0.053 0.000 1.003 212 G HN 0.709 nan 8.290 nan 0.000 0.503 213 E N 0.000 120.223 120.200 0.039 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.426 56.400 0.043 0.000 0.976 213 E CB 0.000 29.750 29.700 0.084 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440