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 3ngb_1_K DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGETAI IScRTSQYGS XXLAWYQQRP GQAPRLVIYS DATA SEQUENCE GSTRAAGIPD RFSGSRWGPD YNLTISNLES GDFGVYYcQQ YXXXXEFFGQ DATA SEQUENCE GTKVQVDIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLRSPVTKS FNRGEC 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2 I N -0.862 119.685 120.570 -0.037 0.000 4.906 2 I HA -0.396 3.774 4.170 -0.000 0.000 0.039 2 I C 1.395 177.420 176.117 -0.153 0.000 0.637 2 I CA 1.857 63.086 61.300 -0.118 0.000 0.223 2 I CB -1.055 36.870 38.000 -0.125 0.000 0.336 2 I HN -0.024 nan 8.210 nan 0.000 0.162 3 V N -1.263 118.509 119.914 -0.237 0.000 3.661 3 V HA 0.474 4.594 4.120 -0.000 0.000 0.271 3 V C 0.831 176.852 176.094 -0.122 0.000 1.315 3 V CA 0.117 62.297 62.300 -0.200 0.000 1.072 3 V CB 0.158 31.806 31.823 -0.292 0.000 0.830 3 V HN 0.454 nan 8.190 nan 0.000 0.443 4 L N 1.939 123.110 121.223 -0.086 0.000 2.276 4 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 4 L C -0.275 176.601 176.870 0.010 0.000 1.024 4 L CA -0.007 54.811 54.840 -0.037 0.000 0.826 4 L CB 1.613 43.656 42.059 -0.028 0.000 1.211 4 L HN 0.041 nan 8.230 nan 0.000 0.422 5 T N 2.999 117.567 114.554 0.023 0.000 2.770 5 T HA 0.243 4.592 4.350 -0.000 0.000 0.297 5 T C -0.334 174.419 174.700 0.089 0.000 0.997 5 T CA -0.310 61.822 62.100 0.053 0.000 0.949 5 T CB 1.137 70.032 68.868 0.044 0.000 0.941 5 T HN 0.484 nan 8.240 nan 0.000 0.457 6 Q N 2.919 122.787 119.800 0.112 0.000 2.293 6 Q HA 0.614 4.954 4.340 -0.000 0.000 0.261 6 Q C -0.765 175.322 176.000 0.144 0.000 0.960 6 Q CA -0.609 55.291 55.803 0.162 0.000 0.882 6 Q CB 0.865 29.720 28.738 0.195 0.000 1.275 6 Q HN 0.752 nan 8.270 nan 0.000 0.445 7 S N 3.057 118.845 115.700 0.148 0.000 2.556 7 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 7 S C -2.892 171.758 174.600 0.083 0.000 1.135 7 S CA -1.348 56.912 58.200 0.101 0.000 0.858 7 S CB 1.945 65.191 63.200 0.077 0.000 1.114 7 S HN 0.472 nan 8.310 nan 0.000 0.468 8 P HA 0.387 nan 4.420 nan 0.000 0.289 8 P C 0.943 178.275 177.300 0.055 0.000 1.299 8 P CA -0.333 62.791 63.100 0.039 0.000 0.766 8 P CB 0.194 31.899 31.700 0.009 0.000 1.226 9 G N -1.458 107.371 108.800 0.048 0.000 2.492 9 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 9 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 9 G C -0.098 174.831 174.900 0.048 0.000 1.147 9 G CA 0.650 45.784 45.100 0.058 0.000 0.809 9 G HN 0.498 nan 8.290 nan 0.000 0.533 10 T N -0.170 114.401 114.554 0.029 0.000 2.909 10 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 10 T C -1.835 172.867 174.700 0.003 0.000 1.073 10 T CA -0.374 61.740 62.100 0.022 0.000 0.999 10 T CB 2.609 71.482 68.868 0.009 0.000 1.098 10 T HN -0.037 nan 8.240 nan 0.000 0.477 11 L N 2.439 123.672 121.223 0.017 0.000 2.446 11 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 11 L C -0.636 176.258 176.870 0.041 0.000 0.975 11 L CA -0.231 54.613 54.840 0.006 0.000 0.848 11 L CB 1.803 43.856 42.059 -0.009 0.000 1.225 11 L HN 0.654 nan 8.230 nan 0.000 0.410 12 S N 5.877 121.580 115.700 0.005 0.000 2.410 12 S HA 0.795 5.265 4.470 -0.000 0.000 0.304 12 S C -0.366 174.279 174.600 0.076 0.000 1.095 12 S CA -0.427 57.798 58.200 0.042 0.000 1.089 12 S CB 0.325 63.503 63.200 -0.037 0.000 0.968 12 S HN 0.433 nan 8.310 nan 0.000 0.480 13 L N 1.452 122.775 121.223 0.166 0.000 2.341 13 L HA 0.616 4.956 4.340 -0.000 0.000 0.254 13 L C -0.232 176.790 176.870 0.253 0.000 1.040 13 L CA -0.820 54.124 54.840 0.175 0.000 0.837 13 L CB 2.236 44.375 42.059 0.133 0.000 1.425 13 L HN 0.408 nan 8.230 nan 0.000 0.414 14 S N -0.009 115.813 115.700 0.203 0.000 2.549 14 S HA 0.465 4.935 4.470 -0.000 0.000 0.297 14 S C -2.593 172.153 174.600 0.243 0.000 1.115 14 S CA -1.223 57.100 58.200 0.205 0.000 1.059 14 S CB 1.647 64.923 63.200 0.126 0.000 1.046 14 S HN 0.322 nan 8.310 nan 0.000 0.506 15 P HA 0.179 nan 4.420 nan 0.000 0.250 15 P C 0.775 178.134 177.300 0.098 0.000 1.198 15 P CA 0.857 64.097 63.100 0.232 0.000 1.118 15 P CB -0.340 31.487 31.700 0.211 0.000 1.208 16 G N 2.229 111.053 108.800 0.040 0.000 3.382 16 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.214 16 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.214 16 G C 0.193 175.077 174.900 -0.027 0.000 1.025 16 G CA -0.417 44.684 45.100 0.001 0.000 0.869 16 G HN 0.436 nan 8.290 nan 0.000 0.458 17 E N 0.805 120.995 120.200 -0.015 0.000 2.766 17 E HA 0.467 4.817 4.350 -0.000 0.000 0.261 17 E C 0.225 176.770 176.600 -0.091 0.000 1.427 17 E CA 0.597 56.975 56.400 -0.037 0.000 1.085 17 E CB 0.288 29.983 29.700 -0.009 0.000 1.074 17 E HN 0.359 nan 8.360 nan 0.000 0.651 18 T N -2.146 112.347 114.554 -0.101 0.000 2.809 18 T HA 0.629 4.978 4.350 -0.000 0.000 0.284 18 T C -0.547 174.059 174.700 -0.158 0.000 0.992 18 T CA -1.068 60.944 62.100 -0.147 0.000 0.957 18 T CB 1.444 70.233 68.868 -0.132 0.000 0.942 18 T HN 0.496 nan 8.240 nan 0.000 0.439 19 A N 4.163 126.852 122.820 -0.219 0.000 2.301 19 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 19 A C -0.014 177.422 177.584 -0.246 0.000 1.185 19 A CA -0.916 50.982 52.037 -0.231 0.000 0.830 19 A CB 0.032 18.849 19.000 -0.306 0.000 1.112 19 A HN 0.955 nan 8.150 nan 0.000 0.508 20 I N 4.411 124.861 120.570 -0.200 0.000 2.521 20 I HA 0.302 4.472 4.170 -0.000 0.000 0.277 20 I C -0.501 175.514 176.117 -0.171 0.000 1.054 20 I CA -0.043 61.142 61.300 -0.191 0.000 1.117 20 I CB 1.009 38.929 38.000 -0.134 0.000 1.217 20 I HN 0.694 nan 8.210 nan 0.000 0.469 21 I N 5.544 125.971 120.570 -0.239 0.000 2.460 21 I HA 0.631 4.801 4.170 -0.000 0.000 0.298 21 I C -0.081 175.971 176.117 -0.109 0.000 0.989 21 I CA 0.093 61.297 61.300 -0.159 0.000 1.173 21 I CB 1.747 39.642 38.000 -0.176 0.000 1.338 21 I HN 0.610 nan 8.210 nan 0.000 0.456 22 S N 6.259 122.018 115.700 0.099 0.000 2.677 22 S HA 0.669 5.139 4.470 -0.000 0.000 0.304 22 S C -0.967 173.895 174.600 0.437 0.000 1.108 22 S CA -0.721 57.631 58.200 0.253 0.000 0.944 22 S CB 1.717 65.014 63.200 0.162 0.000 1.127 22 S HN 0.846 nan 8.310 nan 0.000 0.511 23 c N 1.822 120.697 118.600 0.458 0.000 2.789 23 c HA 0.581 5.151 4.570 -0.000 0.000 0.367 23 c C -0.342 173.893 174.090 0.242 0.000 1.062 23 c CA -0.406 56.107 56.329 0.306 0.000 1.297 23 c CB -0.003 42.596 42.510 0.149 0.000 1.794 23 c HN 1.082 nan 8.230 nan 0.000 0.474 24 R N 3.405 124.000 120.500 0.158 0.000 2.308 24 R HA 0.595 4.935 4.340 -0.000 0.000 0.305 24 R C -0.432 175.898 176.300 0.051 0.000 1.053 24 R CA 0.338 56.511 56.100 0.121 0.000 0.957 24 R CB 1.167 31.515 30.300 0.079 0.000 1.022 24 R HN 0.727 nan 8.270 nan 0.000 0.461 25 T N 1.683 116.255 114.554 0.031 0.000 2.848 25 T HA 0.159 4.508 4.350 -0.000 0.000 0.285 25 T C 1.142 175.751 174.700 -0.151 0.000 0.995 25 T CA -0.329 61.735 62.100 -0.061 0.000 0.970 25 T CB 1.469 70.292 68.868 -0.075 0.000 0.976 25 T HN 0.777 nan 8.240 nan 0.000 0.441 26 S N 4.281 119.892 115.700 -0.148 0.000 2.348 26 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 26 S C 0.959 175.400 174.600 -0.264 0.000 1.033 26 S CA 0.483 58.582 58.200 -0.169 0.000 1.010 26 S CB -0.447 62.685 63.200 -0.113 0.000 0.891 26 S HN 0.803 nan 8.310 nan 0.000 0.442 27 Q N 0.035 119.721 119.800 -0.190 0.000 2.316 27 Q HA 0.369 4.708 4.340 -0.000 0.000 0.215 27 Q C -1.353 174.493 176.000 -0.257 0.000 1.020 27 Q CA -0.343 55.383 55.803 -0.130 0.000 0.970 27 Q CB 0.462 29.221 28.738 0.034 0.000 1.187 27 Q HN 0.548 nan 8.270 nan 0.000 0.546 28 Y N -0.319 120.036 120.300 0.091 0.000 2.464 28 Y HA 0.533 5.082 4.550 -0.001 0.000 0.326 28 Y C 0.489 176.449 175.900 0.099 0.000 0.969 28 Y CA -0.406 57.754 58.100 0.100 0.000 1.270 28 Y CB 1.429 39.927 38.460 0.064 0.000 1.103 28 Y HN 0.670 nan 8.280 nan 0.000 0.491 29 G N 0.467 109.364 108.800 0.161 0.000 3.058 29 G HA2 0.569 4.529 3.960 -0.000 0.000 0.282 29 G HA3 0.569 4.529 3.960 -0.000 0.000 0.282 29 G C -0.891 173.971 174.900 -0.063 0.000 1.248 29 G CA -0.850 44.265 45.100 0.025 0.000 0.822 29 G HN 0.378 nan 8.290 nan 0.000 0.579 34 A N 2.699 125.228 122.820 -0.486 0.000 2.485 34 A HA 0.932 5.252 4.320 -0.000 0.000 0.292 34 A C -2.337 174.885 177.584 -0.604 0.000 1.147 34 A CA -0.475 51.331 52.037 -0.385 0.000 0.750 34 A CB 1.337 20.165 19.000 -0.287 0.000 1.331 34 A HN 0.674 nan 8.150 nan 0.000 0.419 35 W N -0.619 120.513 121.300 -0.281 0.000 2.785 35 W HA 0.675 5.335 4.660 -0.000 0.000 0.333 35 W C -1.315 175.014 176.519 -0.317 0.000 1.062 35 W CA -0.025 57.240 57.345 -0.133 0.000 1.233 35 W CB 1.632 31.107 29.460 0.026 0.000 1.413 35 W HN 0.620 nan 8.180 nan 0.000 0.489 36 Y N 1.086 121.646 120.300 0.433 0.000 2.524 36 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 36 Y C -0.117 175.884 175.900 0.169 0.000 1.012 36 Y CA -1.312 56.958 58.100 0.283 0.000 1.068 36 Y CB 2.311 40.950 38.460 0.297 0.000 1.249 36 Y HN 0.301 nan 8.280 nan 0.000 0.468 37 Q N 2.414 122.290 119.800 0.126 0.000 2.340 37 Q HA 0.364 4.704 4.340 -0.000 0.000 0.268 37 Q C -1.583 174.367 176.000 -0.083 0.000 1.031 37 Q CA -0.866 54.769 55.803 -0.281 0.000 0.804 37 Q CB 1.935 30.426 28.738 -0.412 0.000 1.286 37 Q HN 0.792 nan 8.270 nan 0.000 0.448 38 Q N 4.348 124.081 119.800 -0.111 0.000 2.464 38 Q HA 0.335 4.675 4.340 -0.000 0.000 0.256 38 Q C -1.149 174.852 176.000 0.002 0.000 1.020 38 Q CA -0.423 55.395 55.803 0.026 0.000 0.716 38 Q CB 1.064 29.912 28.738 0.183 0.000 1.230 38 Q HN 0.617 nan 8.270 nan 0.000 0.494 39 R N 3.025 123.529 120.500 0.008 0.000 2.594 39 R HA 0.246 4.585 4.340 -0.000 0.000 0.272 39 R C -2.256 174.074 176.300 0.050 0.000 1.074 39 R CA -1.542 54.582 56.100 0.040 0.000 1.105 39 R CB 0.208 30.538 30.300 0.049 0.000 1.008 39 R HN 0.432 nan 8.270 nan 0.000 0.472 40 P HA -0.121 nan 4.420 nan 0.000 0.258 40 P C 0.606 177.931 177.300 0.041 0.000 1.172 40 P CA 1.375 64.507 63.100 0.053 0.000 0.762 40 P CB 0.449 32.181 31.700 0.054 0.000 0.764 41 G N 2.592 111.413 108.800 0.035 0.000 2.579 41 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.222 41 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.222 41 G C 0.317 175.229 174.900 0.020 0.000 1.201 41 G CA -0.210 44.905 45.100 0.025 0.000 0.710 41 G HN 0.562 nan 8.290 nan 0.000 0.516 42 Q N 0.990 120.805 119.800 0.024 0.000 2.584 42 Q HA 0.559 4.899 4.340 -0.000 0.000 0.218 42 Q C 0.655 176.665 176.000 0.016 0.000 1.079 42 Q CA 0.096 55.910 55.803 0.019 0.000 1.008 42 Q CB 0.529 29.281 28.738 0.024 0.000 1.267 42 Q HN 0.977 nan 8.270 nan 0.000 0.586 43 A N 1.140 123.966 122.820 0.010 0.000 2.293 43 A HA 0.509 4.829 4.320 -0.000 0.000 0.302 43 A C -2.210 175.385 177.584 0.017 0.000 1.119 43 A CA -1.432 50.605 52.037 0.000 0.000 0.823 43 A CB -0.169 18.825 19.000 -0.010 0.000 1.097 43 A HN 0.421 nan 8.150 nan 0.000 0.491 44 P HA 0.198 nan 4.420 nan 0.000 0.267 44 P C -0.453 176.911 177.300 0.107 0.000 1.201 44 P CA 0.121 63.261 63.100 0.066 0.000 0.775 44 P CB 0.351 32.044 31.700 -0.011 0.000 0.854 45 R N 2.032 122.639 120.500 0.179 0.000 2.575 45 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 45 R C -1.159 175.282 176.300 0.235 0.000 0.983 45 R CA -1.066 55.128 56.100 0.156 0.000 0.887 45 R CB 0.816 31.141 30.300 0.042 0.000 1.184 45 R HN 0.316 nan 8.270 nan 0.000 0.445 46 L N 5.201 126.548 121.223 0.206 0.000 2.462 46 L HA 0.076 4.415 4.340 -0.000 0.000 0.272 46 L C -0.132 176.717 176.870 -0.035 0.000 1.166 46 L CA 0.722 55.579 54.840 0.028 0.000 0.880 46 L CB 1.452 43.534 42.059 0.039 0.000 1.142 46 L HN 0.656 nan 8.230 nan 0.000 0.473 47 V N 5.117 124.985 119.914 -0.077 0.000 2.948 47 V HA 0.307 4.427 4.120 -0.000 0.000 0.234 47 V C 0.314 176.407 176.094 -0.002 0.000 1.205 47 V CA 0.180 62.426 62.300 -0.089 0.000 1.234 47 V CB 0.475 32.255 31.823 -0.071 0.000 1.020 47 V HN 0.564 nan 8.190 nan 0.000 0.491 48 I N 0.866 121.481 120.570 0.076 0.000 2.686 48 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 48 I C -1.178 175.007 176.117 0.114 0.000 1.114 48 I CA -0.736 60.623 61.300 0.098 0.000 1.038 48 I CB 1.812 39.932 38.000 0.201 0.000 1.238 48 I HN 0.427 nan 8.210 nan 0.000 0.420 49 Y N 1.670 121.967 120.300 -0.004 0.000 2.553 49 Y HA 0.602 5.151 4.550 -0.000 0.000 0.347 49 Y C 0.734 176.627 175.900 -0.010 0.000 1.019 49 Y CA -1.393 56.674 58.100 -0.056 0.000 1.032 49 Y CB 1.528 39.939 38.460 -0.081 0.000 1.284 49 Y HN 0.654 nan 8.280 nan 0.000 0.466 50 S N 1.001 116.759 115.700 0.096 0.000 3.561 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.318 50 S C 1.164 175.801 174.600 0.061 0.000 1.181 50 S CA 1.759 59.990 58.200 0.053 0.000 0.916 50 S CB -1.655 61.592 63.200 0.079 0.000 0.966 50 S HN 2.666 nan 8.310 nan 0.000 0.550 51 G N -0.473 108.385 108.800 0.096 0.000 3.079 51 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.214 51 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.214 51 G C 0.840 175.887 174.900 0.245 0.000 1.335 51 G CA 1.048 46.317 45.100 0.281 0.000 0.822 51 G HN 2.077 nan 8.290 nan 0.000 0.545 52 S N -0.785 114.971 115.700 0.094 0.000 2.649 52 S HA 0.394 4.864 4.470 -0.000 0.000 0.246 52 S C 0.536 175.096 174.600 -0.067 0.000 1.057 52 S CA 1.199 59.426 58.200 0.045 0.000 1.051 52 S CB 0.649 63.877 63.200 0.048 0.000 1.018 52 S HN 0.812 nan 8.310 nan 0.000 0.569 53 T N 3.842 118.270 114.554 -0.209 0.000 2.779 53 T HA 0.265 4.615 4.350 -0.000 0.000 0.296 53 T C -0.060 174.369 174.700 -0.452 0.000 0.938 53 T CA -0.163 61.695 62.100 -0.404 0.000 1.119 53 T CB 0.530 68.963 68.868 -0.725 0.000 0.891 53 T HN 0.338 nan 8.240 nan 0.000 0.526 54 R N 2.311 122.680 120.500 -0.218 0.000 2.438 54 R HA 0.515 4.854 4.340 -0.000 0.000 0.287 54 R C 0.455 176.744 176.300 -0.018 0.000 1.077 54 R CA -0.494 55.552 56.100 -0.091 0.000 1.034 54 R CB 0.351 30.644 30.300 -0.012 0.000 0.993 54 R HN 0.750 nan 8.270 nan 0.000 0.459 55 A N 3.119 125.995 122.820 0.095 0.000 2.292 55 A HA 0.469 4.789 4.320 -0.000 0.000 0.265 55 A C -0.313 177.340 177.584 0.115 0.000 1.133 55 A CA 0.004 52.182 52.037 0.234 0.000 0.807 55 A CB 0.252 19.355 19.000 0.171 0.000 1.102 55 A HN 0.873 nan 8.150 nan 0.000 0.502 56 A N -1.153 121.728 122.820 0.101 0.000 2.366 56 A HA 0.531 4.850 4.320 -0.000 0.000 0.272 56 A C 1.355 178.956 177.584 0.029 0.000 1.135 56 A CA 0.563 52.635 52.037 0.058 0.000 0.804 56 A CB -0.625 18.404 19.000 0.048 0.000 1.064 56 A HN 2.675 nan 8.150 nan 0.000 0.499 57 G N 1.527 110.342 108.800 0.025 0.000 2.217 57 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 57 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 57 G C 0.179 175.082 174.900 0.006 0.000 0.990 57 G CA 0.103 45.212 45.100 0.016 0.000 0.627 57 G HN 0.681 nan 8.290 nan 0.000 0.522 58 I N 2.745 123.307 120.570 -0.013 0.000 2.496 58 I HA 0.276 4.445 4.170 -0.000 0.000 0.285 58 I C -1.496 174.658 176.117 0.062 0.000 1.080 58 I CA -2.401 58.866 61.300 -0.055 0.000 1.404 58 I CB 0.319 38.231 38.000 -0.146 0.000 1.403 58 I HN -0.076 nan 8.210 nan 0.000 0.539 59 P HA 0.023 nan 4.420 nan 0.000 0.269 59 P C 0.315 177.752 177.300 0.228 0.000 1.217 59 P CA -0.082 63.147 63.100 0.214 0.000 0.783 59 P CB 0.461 32.335 31.700 0.291 0.000 0.898 60 D N 0.965 121.440 120.400 0.124 0.000 2.371 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 60 D C 1.317 177.652 176.300 0.059 0.000 0.986 60 D CA 0.906 54.957 54.000 0.084 0.000 0.899 60 D CB -0.369 40.456 40.800 0.041 0.000 0.902 60 D HN 0.252 nan 8.370 nan 0.000 0.530 61 R N -0.378 120.146 120.500 0.039 0.000 2.073 61 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 61 R C 0.341 176.547 176.300 -0.157 0.000 1.134 61 R CA 0.554 56.587 56.100 -0.113 0.000 0.952 61 R CB -0.543 29.609 30.300 -0.247 0.000 0.850 61 R HN 0.183 nan 8.270 nan 0.000 0.433 62 F N 1.333 121.255 119.950 -0.046 0.000 2.578 62 F HA -0.026 4.500 4.527 -0.000 0.000 0.376 62 F C 0.776 176.536 175.800 -0.068 0.000 1.085 62 F CA 0.278 58.241 58.000 -0.062 0.000 1.260 62 F CB 0.523 39.509 39.000 -0.023 0.000 1.095 62 F HN 0.032 nan 8.300 nan 0.000 0.573 63 S N 1.080 116.811 115.700 0.051 0.000 2.537 63 S HA 0.847 5.317 4.470 -0.000 0.000 0.270 63 S C -0.714 173.861 174.600 -0.043 0.000 1.142 63 S CA -0.805 57.397 58.200 0.004 0.000 0.870 63 S CB 1.681 64.866 63.200 -0.025 0.000 1.112 63 S HN 0.965 nan 8.310 nan 0.000 0.466 64 G N 0.933 109.727 108.800 -0.010 0.000 2.609 64 G HA2 0.620 4.580 3.960 -0.000 0.000 0.308 64 G HA3 0.620 4.580 3.960 -0.000 0.000 0.308 64 G C -0.578 174.361 174.900 0.066 0.000 1.369 64 G CA -0.598 44.510 45.100 0.012 0.000 0.958 64 G HN 1.219 nan 8.290 nan 0.000 0.499 65 S N 1.439 117.181 115.700 0.069 0.000 2.607 65 S HA 0.833 5.303 4.470 -0.000 0.000 0.303 65 S C -0.332 174.328 174.600 0.101 0.000 1.086 65 S CA -1.001 57.242 58.200 0.073 0.000 0.995 65 S CB 2.611 65.829 63.200 0.030 0.000 1.084 65 S HN 0.851 nan 8.310 nan 0.000 0.507 66 R N 1.163 121.696 120.500 0.055 0.000 2.574 66 R HA 0.423 4.763 4.340 -0.000 0.000 0.288 66 R C -2.119 174.224 176.300 0.072 0.000 1.004 66 R CA -0.638 55.400 56.100 -0.103 0.000 0.895 66 R CB 1.500 31.635 30.300 -0.276 0.000 1.191 66 R HN 0.909 nan 8.270 nan 0.000 0.444 67 W N 6.598 127.776 121.300 -0.205 0.000 2.604 67 W HA 0.342 5.001 4.660 -0.000 0.000 0.302 67 W C -0.318 176.148 176.519 -0.088 0.000 1.013 67 W CA 0.490 57.768 57.345 -0.111 0.000 1.338 67 W CB 1.077 30.500 29.460 -0.062 0.000 1.233 67 W HN 1.019 nan 8.180 nan 0.000 0.390 68 G N 6.112 114.633 108.800 -0.464 0.000 2.514 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.265 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.265 68 G C -2.070 172.802 174.900 -0.047 0.000 1.150 68 G CA 0.314 45.258 45.100 -0.259 0.000 0.959 68 G HN 0.269 nan 8.290 nan 0.000 0.556 69 P HA 0.220 nan 4.420 nan 0.000 0.240 69 P C -0.104 177.227 177.300 0.052 0.000 1.190 69 P CA 0.815 63.878 63.100 -0.061 0.000 0.781 69 P CB 0.161 31.802 31.700 -0.098 0.000 0.931 70 D N 0.002 120.418 120.400 0.026 0.000 2.280 70 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 70 D C -0.381 175.961 176.300 0.070 0.000 1.129 70 D CA -0.033 54.040 54.000 0.121 0.000 0.848 70 D CB 0.816 41.694 40.800 0.130 0.000 1.107 70 D HN 0.065 nan 8.370 nan 0.000 0.471 71 Y N 1.304 121.718 120.300 0.189 0.000 2.457 71 Y HA 0.333 4.882 4.550 -0.000 0.000 0.333 71 Y C 0.550 176.626 175.900 0.293 0.000 1.119 71 Y CA -0.773 57.489 58.100 0.270 0.000 1.143 71 Y CB 1.432 40.099 38.460 0.345 0.000 1.230 71 Y HN 0.189 nan 8.280 nan 0.000 0.469 72 N N 1.212 120.123 118.700 0.351 0.000 2.225 72 N HA 0.560 5.300 4.740 -0.000 0.000 0.298 72 N C -2.119 173.293 175.510 -0.163 0.000 1.076 72 N CA -0.659 52.444 53.050 0.088 0.000 0.792 72 N CB 2.170 40.670 38.487 0.022 0.000 1.498 72 N HN 0.494 nan 8.380 nan 0.000 0.474 73 L N 0.740 121.663 121.223 -0.500 0.000 2.410 73 L HA 0.762 5.101 4.340 -0.000 0.000 0.270 73 L C -0.873 175.729 176.870 -0.447 0.000 0.983 73 L CA -0.165 54.253 54.840 -0.703 0.000 0.822 73 L CB 2.084 43.255 42.059 -1.480 0.000 1.285 73 L HN 0.537 nan 8.230 nan 0.000 0.409 74 T N 5.314 119.679 114.554 -0.314 0.000 2.928 74 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 74 T C -1.046 173.478 174.700 -0.293 0.000 1.000 74 T CA -0.303 61.632 62.100 -0.275 0.000 0.989 74 T CB 0.572 69.320 68.868 -0.200 0.000 1.005 74 T HN 0.392 nan 8.240 nan 0.000 0.442 75 I N 4.853 125.196 120.570 -0.379 0.000 2.297 75 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 75 I C 1.596 177.487 176.117 -0.377 0.000 1.033 75 I CA 0.192 61.179 61.300 -0.523 0.000 1.253 75 I CB 1.449 39.077 38.000 -0.619 0.000 1.396 75 I HN 0.671 nan 8.210 nan 0.000 0.476 76 S N 3.903 119.405 115.700 -0.330 0.000 2.442 76 S HA -0.094 4.376 4.470 -0.000 0.000 0.236 76 S C 0.838 175.323 174.600 -0.191 0.000 1.007 76 S CA 1.129 59.200 58.200 -0.215 0.000 0.965 76 S CB -0.403 62.699 63.200 -0.164 0.000 0.773 76 S HN 0.712 nan 8.310 nan 0.000 0.504 77 N N 0.442 119.001 118.700 -0.235 0.000 3.151 77 N HA 0.170 4.910 4.740 -0.000 0.000 0.219 77 N C -1.771 173.616 175.510 -0.204 0.000 1.434 77 N CA -0.225 52.720 53.050 -0.175 0.000 0.767 77 N CB -0.134 38.282 38.487 -0.119 0.000 1.564 77 N HN -0.113 nan 8.380 nan 0.000 0.612 78 L N 1.904 122.987 121.223 -0.234 0.000 2.559 78 L HA 0.107 4.447 4.340 -0.000 0.000 0.274 78 L C 1.132 177.895 176.870 -0.178 0.000 1.205 78 L CA 1.075 55.727 54.840 -0.314 0.000 0.907 78 L CB 0.123 41.901 42.059 -0.469 0.000 1.153 78 L HN 0.418 nan 8.230 nan 0.000 0.490 79 E N 1.122 121.233 120.200 -0.148 0.000 2.259 79 E HA 0.328 4.678 4.350 -0.000 0.000 0.257 79 E C 0.624 177.302 176.600 0.129 0.000 0.998 79 E CA -0.638 55.769 56.400 0.011 0.000 0.866 79 E CB 1.160 30.875 29.700 0.027 0.000 1.220 79 E HN 0.500 nan 8.360 nan 0.000 0.415 80 S N 0.168 116.002 115.700 0.223 0.000 2.440 80 S HA -0.121 4.348 4.470 -0.000 0.000 0.238 80 S C 1.543 176.334 174.600 0.319 0.000 1.010 80 S CA 1.191 59.588 58.200 0.328 0.000 0.972 80 S CB -0.161 63.147 63.200 0.181 0.000 0.774 80 S HN 0.722 nan 8.310 nan 0.000 0.501 81 G N 0.617 109.537 108.800 0.199 0.000 2.887 81 G HA2 0.010 3.970 3.960 -0.000 0.000 0.211 81 G HA3 0.010 3.970 3.960 -0.000 0.000 0.211 81 G C 0.653 175.653 174.900 0.167 0.000 1.152 81 G CA -0.053 45.150 45.100 0.170 0.000 0.769 81 G HN 0.346 nan 8.290 nan 0.000 0.541 82 D N 0.275 120.734 120.400 0.099 0.000 2.355 82 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 82 D C 0.034 176.366 176.300 0.053 0.000 1.004 82 D CA -0.055 53.992 54.000 0.078 0.000 0.880 82 D CB 0.042 40.786 40.800 -0.093 0.000 0.911 82 D HN 0.211 nan 8.370 nan 0.000 0.528 83 F N 0.706 120.758 119.950 0.170 0.000 2.456 83 F HA 0.474 5.001 4.527 -0.000 0.000 0.358 83 F C 1.481 177.369 175.800 0.147 0.000 1.095 83 F CA 0.315 58.412 58.000 0.162 0.000 1.216 83 F CB 1.323 40.384 39.000 0.102 0.000 1.125 83 F HN -0.095 nan 8.300 nan 0.000 0.549 84 G N 1.211 110.222 108.800 0.352 0.000 2.344 84 G HA2 0.324 4.283 3.960 -0.000 0.000 0.282 84 G HA3 0.324 4.283 3.960 -0.000 0.000 0.282 84 G C -2.145 172.863 174.900 0.179 0.000 1.281 84 G CA -0.657 44.555 45.100 0.187 0.000 0.877 84 G HN 0.600 nan 8.290 nan 0.000 0.494 85 V N 0.262 120.192 119.914 0.026 0.000 2.394 85 V HA 0.774 4.894 4.120 -0.000 0.000 0.282 85 V C -1.241 174.714 176.094 -0.232 0.000 1.031 85 V CA -0.840 61.429 62.300 -0.052 0.000 0.881 85 V CB 0.653 32.384 31.823 -0.154 0.000 0.982 85 V HN 0.625 nan 8.190 nan 0.000 0.451 86 Y N 6.221 126.401 120.300 -0.199 0.000 2.360 86 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 86 Y C -0.497 175.344 175.900 -0.098 0.000 1.039 86 Y CA -0.529 57.551 58.100 -0.033 0.000 1.109 86 Y CB 1.628 40.161 38.460 0.121 0.000 1.201 86 Y HN 0.628 nan 8.280 nan 0.000 0.458 87 Y N 1.445 122.049 120.300 0.506 0.000 2.429 87 Y HA 0.537 5.087 4.550 -0.000 0.000 0.342 87 Y C 0.152 176.283 175.900 0.384 0.000 1.004 87 Y CA -1.462 56.899 58.100 0.436 0.000 1.075 87 Y CB 1.348 40.042 38.460 0.390 0.000 1.214 87 Y HN 0.749 nan 8.280 nan 0.000 0.455 88 c N 2.246 120.967 118.600 0.201 0.000 2.365 88 c HA 0.840 5.409 4.570 -0.000 0.000 0.349 88 c C -0.611 173.329 174.090 -0.249 0.000 1.191 88 c CA -0.432 55.599 56.329 -0.497 0.000 2.114 88 c CB 1.256 43.121 42.510 -1.075 0.000 2.367 88 c HN 0.927 nan 8.230 nan 0.000 0.530 89 Q N 1.489 121.023 119.800 -0.443 0.000 2.377 89 Q HA 0.486 4.826 4.340 -0.000 0.000 0.279 89 Q C -1.974 173.765 176.000 -0.435 0.000 1.049 89 Q CA -0.102 55.417 55.803 -0.473 0.000 0.825 89 Q CB 2.239 30.646 28.738 -0.551 0.000 1.401 89 Q HN 0.971 nan 8.270 nan 0.000 0.404 90 Q N 3.040 122.635 119.800 -0.341 0.000 2.275 90 Q HA 0.346 4.686 4.340 -0.000 0.000 0.258 90 Q C -1.574 174.383 176.000 -0.072 0.000 0.960 90 Q CA -0.198 55.446 55.803 -0.265 0.000 0.801 90 Q CB 1.110 29.730 28.738 -0.197 0.000 1.302 90 Q HN 0.766 nan 8.270 nan 0.000 0.433 97 F N 0.986 120.911 119.950 -0.041 0.000 2.443 97 F HA 0.688 5.214 4.527 -0.001 0.000 0.335 97 F C 0.075 175.761 175.800 -0.191 0.000 1.104 97 F CA -0.966 57.036 58.000 0.003 0.000 1.013 97 F CB 0.939 39.943 39.000 0.006 0.000 1.136 97 F HN -0.227 nan 8.300 nan 0.000 0.470 98 F N 0.352 120.394 119.950 0.152 0.000 2.598 98 F HA 0.709 5.235 4.527 -0.001 0.000 0.327 98 F C 0.743 176.601 175.800 0.097 0.000 1.057 98 F CA -1.184 56.861 58.000 0.074 0.000 0.957 98 F CB 1.251 40.246 39.000 -0.009 0.000 1.278 98 F HN 0.507 nan 8.300 nan 0.000 0.484 99 G N 0.055 109.029 108.800 0.290 0.000 2.562 99 G HA2 0.313 4.273 3.960 -0.000 0.000 0.275 99 G HA3 0.313 4.273 3.960 -0.000 0.000 0.275 99 G C 0.309 175.396 174.900 0.311 0.000 1.196 99 G CA -0.502 44.739 45.100 0.234 0.000 0.908 99 G HN 0.645 nan 8.290 nan 0.000 0.524 100 Q N -0.149 119.794 119.800 0.237 0.000 2.436 100 Q HA 0.212 4.552 4.340 -0.000 0.000 0.209 100 Q C 0.912 177.077 176.000 0.276 0.000 0.965 100 Q CA 0.873 56.813 55.803 0.229 0.000 0.910 100 Q CB -0.231 28.599 28.738 0.154 0.000 0.980 100 Q HN 1.658 nan 8.270 nan 0.000 0.491 101 G N 0.017 108.983 108.800 0.276 0.000 2.662 101 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.686 101 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.686 101 G C -0.906 174.034 174.900 0.068 0.000 1.271 101 G CA -0.352 44.802 45.100 0.089 0.000 0.816 101 G HN 0.175 nan 8.290 nan 0.000 0.608 102 T N 0.907 115.469 114.554 0.014 0.000 3.186 102 T HA 0.425 4.775 4.350 -0.000 0.000 0.320 102 T C -0.086 174.661 174.700 0.080 0.000 0.955 102 T CA -0.609 61.533 62.100 0.070 0.000 1.030 102 T CB 1.372 70.302 68.868 0.102 0.000 1.013 102 T HN 0.741 nan 8.240 nan 0.000 0.454 103 K N 3.661 124.104 120.400 0.072 0.000 2.284 103 K HA 0.476 4.796 4.320 -0.000 0.000 0.287 103 K C 0.229 176.906 176.600 0.129 0.000 1.081 103 K CA -0.597 55.753 56.287 0.104 0.000 0.910 103 K CB 0.384 32.934 32.500 0.084 0.000 1.088 103 K HN 0.496 nan 8.250 nan 0.000 0.478 104 V N 2.870 122.903 119.914 0.198 0.000 2.432 104 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 104 V C -0.769 175.559 176.094 0.391 0.000 1.043 104 V CA -0.472 61.963 62.300 0.226 0.000 0.925 104 V CB 0.997 32.904 31.823 0.141 0.000 0.985 104 V HN 0.899 nan 8.190 nan 0.000 0.466 105 Q N 3.857 123.864 119.800 0.345 0.000 2.421 105 Q HA 0.735 5.075 4.340 -0.000 0.000 0.280 105 Q C -0.515 175.488 176.000 0.005 0.000 1.085 105 Q CA -1.097 54.816 55.803 0.184 0.000 0.807 105 Q CB 2.237 31.029 28.738 0.089 0.000 1.405 105 Q HN 1.184 nan 8.270 nan 0.000 0.419 106 V N -0.840 118.778 119.914 -0.494 0.000 2.788 106 V HA 0.251 4.370 4.120 -0.000 0.000 0.307 106 V C -0.535 175.515 176.094 -0.073 0.000 1.069 106 V CA 0.238 62.257 62.300 -0.468 0.000 1.173 106 V CB 0.833 32.324 31.823 -0.554 0.000 0.925 106 V HN 0.928 nan 8.190 nan 0.000 0.492 107 D N 3.447 123.866 120.400 0.033 0.000 2.479 107 D HA 0.372 5.012 4.640 -0.000 0.000 0.246 107 D C -0.325 176.060 176.300 0.142 0.000 1.336 107 D CA -0.515 53.571 54.000 0.145 0.000 0.967 107 D CB 1.008 41.929 40.800 0.203 0.000 1.275 107 D HN 0.668 nan 8.370 nan 0.000 0.577 108 I N 3.611 124.239 120.570 0.096 0.000 2.581 108 I HA 0.032 4.201 4.170 -0.000 0.000 0.285 108 I C 1.170 177.334 176.117 0.078 0.000 1.129 108 I CA 0.045 61.376 61.300 0.051 0.000 1.397 108 I CB 0.285 38.275 38.000 -0.016 0.000 1.399 108 I HN 0.092 nan 8.210 nan 0.000 0.537 109 K N 7.514 127.959 120.400 0.074 0.000 2.355 109 K HA 0.353 4.672 4.320 -0.000 0.000 0.270 109 K C 0.081 176.570 176.600 -0.185 0.000 1.003 109 K CA -0.131 56.190 56.287 0.057 0.000 0.957 109 K CB 0.805 33.360 32.500 0.092 0.000 0.939 109 K HN 0.681 nan 8.250 nan 0.000 0.482 110 R N -1.197 119.027 120.500 -0.459 0.000 2.829 110 R HA 0.240 4.580 4.340 -0.000 0.000 0.267 110 R C -1.099 174.976 176.300 -0.375 0.000 1.051 110 R CA -0.963 54.865 56.100 -0.453 0.000 0.927 110 R CB 0.362 30.324 30.300 -0.562 0.000 1.292 110 R HN 0.600 nan 8.270 nan 0.000 0.445 111 T N -0.453 113.969 114.554 -0.219 0.000 2.926 111 T HA 0.261 4.611 4.350 -0.000 0.000 0.307 111 T C 0.608 175.300 174.700 -0.013 0.000 1.059 111 T CA -0.719 61.335 62.100 -0.078 0.000 1.122 111 T CB 0.905 69.748 68.868 -0.041 0.000 0.972 111 T HN 0.330 nan 8.240 nan 0.000 0.545 112 V N 2.498 122.487 119.914 0.125 0.000 2.540 112 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 112 V C 0.813 177.031 176.094 0.208 0.000 1.024 112 V CA -0.014 62.442 62.300 0.261 0.000 1.105 112 V CB -0.488 31.467 31.823 0.221 0.000 0.938 112 V HN 1.236 nan 8.190 nan 0.000 0.482 113 A N 4.724 127.715 122.820 0.286 0.000 2.365 113 A HA 0.913 5.233 4.320 -0.000 0.000 0.318 113 A C -0.045 177.638 177.584 0.165 0.000 1.091 113 A CA -0.320 51.830 52.037 0.188 0.000 0.763 113 A CB 1.578 20.667 19.000 0.149 0.000 1.248 113 A HN 1.221 nan 8.150 nan 0.000 0.442 114 A N 2.345 125.203 122.820 0.064 0.000 2.303 114 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 114 A C -2.753 174.773 177.584 -0.096 0.000 1.149 114 A CA -1.719 50.286 52.037 -0.054 0.000 0.822 114 A CB 0.079 19.071 19.000 -0.014 0.000 1.131 114 A HN 0.524 nan 8.150 nan 0.000 0.493 115 P HA 0.179 nan 4.420 nan 0.000 0.276 115 P C -0.237 176.949 177.300 -0.190 0.000 1.243 115 P CA -0.036 62.945 63.100 -0.198 0.000 0.768 115 P CB 0.966 32.384 31.700 -0.469 0.000 0.856 116 S N 2.160 117.758 115.700 -0.171 0.000 3.483 116 S HA 0.211 4.681 4.470 -0.000 0.000 0.274 116 S C 0.261 174.438 174.600 -0.704 0.000 1.289 116 S CA -0.714 57.265 58.200 -0.368 0.000 0.938 116 S CB -0.930 62.104 63.200 -0.277 0.000 1.453 116 S HN 0.139 nan 8.310 nan 0.000 0.494 117 V N 4.269 123.873 119.914 -0.517 0.000 2.540 117 V HA 0.212 4.332 4.120 -0.000 0.000 0.297 117 V C -0.065 175.679 176.094 -0.584 0.000 1.024 117 V CA 0.333 62.377 62.300 -0.426 0.000 1.105 117 V CB -1.008 30.661 31.823 -0.257 0.000 0.938 117 V HN 0.693 nan 8.190 nan 0.000 0.482 118 F N 4.381 124.327 119.950 -0.007 0.000 2.631 118 F HA 0.786 5.312 4.527 -0.000 0.000 0.350 118 F C 0.073 175.818 175.800 -0.092 0.000 1.080 118 F CA -1.079 56.872 58.000 -0.081 0.000 1.026 118 F CB 1.552 40.511 39.000 -0.068 0.000 1.347 118 F HN 0.288 nan 8.300 nan 0.000 0.501 119 I N 0.105 120.612 120.570 -0.104 0.000 2.842 119 I HA 0.425 4.595 4.170 -0.000 0.000 0.297 119 I C -2.074 173.770 176.117 -0.455 0.000 1.380 119 I CA -0.550 60.716 61.300 -0.056 0.000 1.018 119 I CB 2.036 40.099 38.000 0.105 0.000 1.311 119 I HN 0.440 nan 8.210 nan 0.000 0.439 120 F N 6.808 126.792 119.950 0.057 0.000 2.610 120 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 120 F C -2.342 173.373 175.800 -0.141 0.000 1.140 120 F CA -1.809 56.152 58.000 -0.065 0.000 1.037 120 F CB 1.201 40.191 39.000 -0.017 0.000 1.287 120 F HN 0.169 nan 8.300 nan 0.000 0.457 121 P HA 0.122 nan 4.420 nan 0.000 0.270 121 P C -2.492 174.728 177.300 -0.133 0.000 1.223 121 P CA -0.994 61.880 63.100 -0.377 0.000 0.785 121 P CB 0.004 31.235 31.700 -0.783 0.000 0.923 122 P HA -0.001 nan 4.420 nan 0.000 0.264 122 P C -0.056 177.167 177.300 -0.129 0.000 1.183 122 P CA 0.309 63.274 63.100 -0.225 0.000 0.763 122 P CB 0.046 31.432 31.700 -0.523 0.000 0.807 123 S N 1.430 117.074 115.700 -0.093 0.000 2.593 123 S HA 0.106 4.575 4.470 -0.000 0.000 0.269 123 S C 0.684 175.255 174.600 -0.048 0.000 1.334 123 S CA -0.396 57.771 58.200 -0.054 0.000 1.015 123 S CB 0.521 63.695 63.200 -0.044 0.000 0.912 123 S HN 0.335 nan 8.310 nan 0.000 0.541 124 D N 0.271 120.658 120.400 -0.022 0.000 2.371 124 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 124 D C 1.355 177.647 176.300 -0.013 0.000 0.986 124 D CA 0.702 54.697 54.000 -0.008 0.000 0.899 124 D CB -0.070 40.734 40.800 0.006 0.000 0.902 124 D HN 0.857 nan 8.370 nan 0.000 0.530 125 E N 0.080 120.267 120.200 -0.023 0.000 2.340 125 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 125 E C 1.755 178.337 176.600 -0.030 0.000 0.996 125 E CA 0.086 56.473 56.400 -0.022 0.000 0.869 125 E CB 0.339 30.026 29.700 -0.022 0.000 0.835 125 E HN 0.160 nan 8.360 nan 0.000 0.493 126 Q N 0.148 119.921 119.800 -0.045 0.000 2.259 126 Q HA -0.004 4.335 4.340 -0.000 0.000 0.201 126 Q C 2.145 178.111 176.000 -0.056 0.000 0.938 126 Q CA 0.220 55.989 55.803 -0.056 0.000 0.872 126 Q CB 0.232 28.922 28.738 -0.079 0.000 0.971 126 Q HN 0.298 nan 8.270 nan 0.000 0.494 127 L N 0.829 122.018 121.223 -0.058 0.000 2.012 127 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 127 L C 2.394 179.258 176.870 -0.010 0.000 1.073 127 L CA 1.524 56.341 54.840 -0.039 0.000 0.748 127 L CB -0.404 41.647 42.059 -0.014 0.000 0.891 127 L HN 0.138 nan 8.230 nan 0.000 0.431 128 K N -0.055 120.342 120.400 -0.006 0.000 2.152 128 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 128 K C 0.883 177.481 176.600 -0.003 0.000 1.048 128 K CA 1.369 57.657 56.287 0.001 0.000 0.933 128 K CB -0.173 32.328 32.500 0.001 0.000 0.721 128 K HN 0.364 nan 8.250 nan 0.000 0.447 129 S N 0.024 115.717 115.700 -0.012 0.000 2.475 129 S HA 0.531 5.001 4.470 -0.000 0.000 0.249 129 S C 0.503 175.093 174.600 -0.016 0.000 1.298 129 S CA -0.408 57.785 58.200 -0.012 0.000 1.125 129 S CB 0.972 64.163 63.200 -0.016 0.000 1.054 129 S HN 0.499 nan 8.310 nan 0.000 0.484 130 G N 3.334 112.129 108.800 -0.009 0.000 2.523 130 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.271 130 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.271 130 G C 0.385 175.276 174.900 -0.014 0.000 1.146 130 G CA 0.330 45.425 45.100 -0.009 0.000 0.961 130 G HN 1.639 nan 8.290 nan 0.000 0.549 131 T N -1.665 112.874 114.554 -0.025 0.000 2.889 131 T HA 0.742 5.092 4.350 -0.000 0.000 0.340 131 T C 0.360 175.011 174.700 -0.081 0.000 1.145 131 T CA 0.924 63.002 62.100 -0.037 0.000 0.986 131 T CB 1.308 70.153 68.868 -0.037 0.000 1.461 131 T HN 2.497 nan 8.240 nan 0.000 0.541 132 A N 0.271 123.017 122.820 -0.123 0.000 2.456 132 A HA 0.619 4.939 4.320 -0.000 0.000 0.288 132 A C -0.296 177.151 177.584 -0.229 0.000 1.042 132 A CA -0.824 51.078 52.037 -0.226 0.000 0.738 132 A CB 1.369 20.120 19.000 -0.415 0.000 1.266 132 A HN 0.722 nan 8.150 nan 0.000 0.407 133 S N 0.296 115.881 115.700 -0.193 0.000 2.617 133 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 133 S C -0.292 174.213 174.600 -0.157 0.000 1.189 133 S CA -0.514 57.589 58.200 -0.162 0.000 1.036 133 S CB 1.567 64.705 63.200 -0.104 0.000 1.014 133 S HN 0.836 nan 8.310 nan 0.000 0.522 134 V N 3.047 122.872 119.914 -0.149 0.000 2.380 134 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 134 V C -0.334 175.850 176.094 0.151 0.000 1.015 134 V CA -0.703 61.586 62.300 -0.019 0.000 0.834 134 V CB 1.256 33.035 31.823 -0.073 0.000 1.009 134 V HN 0.680 nan 8.190 nan 0.000 0.428 135 V N 3.194 123.277 119.914 0.283 0.000 2.686 135 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 135 V C 0.232 176.679 176.094 0.589 0.000 1.057 135 V CA -0.317 62.208 62.300 0.375 0.000 1.012 135 V CB 1.614 33.558 31.823 0.202 0.000 1.006 135 V HN 0.971 nan 8.190 nan 0.000 0.477 136 c N 6.971 125.891 118.600 0.534 0.000 2.407 136 c HA 0.630 5.200 4.570 -0.000 0.000 0.328 136 c C -0.641 173.621 174.090 0.288 0.000 1.137 136 c CA -0.698 55.852 56.329 0.368 0.000 1.390 136 c CB -0.037 42.538 42.510 0.109 0.000 1.989 136 c HN 0.821 nan 8.230 nan 0.000 0.432 137 L N 6.316 127.758 121.223 0.365 0.000 2.312 137 L HA 0.769 5.109 4.340 -0.000 0.000 0.281 137 L C -0.998 176.011 176.870 0.232 0.000 1.070 137 L CA 0.037 55.092 54.840 0.358 0.000 0.805 137 L CB 1.258 43.655 42.059 0.563 0.000 1.174 137 L HN 0.594 nan 8.230 nan 0.000 0.434 138 L N 5.613 126.951 121.223 0.192 0.000 2.427 138 L HA 0.496 4.836 4.340 -0.000 0.000 0.264 138 L C -0.315 176.731 176.870 0.294 0.000 0.989 138 L CA -0.125 54.769 54.840 0.090 0.000 0.865 138 L CB 0.984 42.965 42.059 -0.131 0.000 1.209 138 L HN 0.580 nan 8.230 nan 0.000 0.430 139 N N 2.189 121.047 118.700 0.263 0.000 2.509 139 N HA 0.261 5.000 4.740 -0.000 0.000 0.287 139 N C -0.491 175.193 175.510 0.291 0.000 1.121 139 N CA -0.339 52.894 53.050 0.305 0.000 0.977 139 N CB 0.889 39.576 38.487 0.334 0.000 1.167 139 N HN 0.428 nan 8.380 nan 0.000 0.476 140 N N 1.167 119.988 118.700 0.202 0.000 2.580 140 N HA -0.234 4.506 4.740 -0.000 0.000 0.301 140 N C -1.237 174.386 175.510 0.188 0.000 1.276 140 N CA 1.051 54.161 53.050 0.101 0.000 0.711 140 N CB -1.161 37.370 38.487 0.075 0.000 0.978 140 N HN 0.474 nan 8.380 nan 0.000 0.538 141 F N -0.370 119.624 119.950 0.073 0.000 2.754 141 F HA 0.848 5.375 4.527 -0.000 0.000 0.320 141 F C -0.972 175.015 175.800 0.311 0.000 1.156 141 F CA -1.356 56.675 58.000 0.051 0.000 0.950 141 F CB 1.482 40.358 39.000 -0.206 0.000 1.388 141 F HN 0.158 nan 8.300 nan 0.000 0.485 142 Y N 0.371 120.942 120.300 0.453 0.000 2.452 142 Y HA 0.494 5.044 4.550 -0.000 0.000 0.323 142 Y C -3.201 173.016 175.900 0.527 0.000 1.244 142 Y CA -1.680 56.687 58.100 0.444 0.000 1.158 142 Y CB 2.039 40.626 38.460 0.211 0.000 1.332 142 Y HN 0.461 nan 8.280 nan 0.000 0.456 143 P HA 0.286 nan 4.420 nan 0.000 0.286 143 P C 0.183 177.458 177.300 -0.042 0.000 1.293 143 P CA -0.203 62.460 63.100 -0.728 0.000 0.770 143 P CB 0.710 32.016 31.700 -0.657 0.000 1.206 144 R N -0.255 120.052 120.500 -0.321 0.000 2.152 144 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 144 R C -0.061 176.227 176.300 -0.020 0.000 1.117 144 R CA 1.056 56.903 56.100 -0.422 0.000 0.981 144 R CB -0.398 29.275 30.300 -1.045 0.000 0.870 144 R HN 0.423 nan 8.270 nan 0.000 0.451 145 E N 0.781 120.919 120.200 -0.104 0.000 2.406 145 E HA 0.083 4.433 4.350 -0.000 0.000 0.247 145 E C -0.888 175.671 176.600 -0.068 0.000 1.160 145 E CA 0.364 56.706 56.400 -0.095 0.000 0.950 145 E CB 1.000 30.611 29.700 -0.148 0.000 0.993 145 E HN 0.355 nan 8.360 nan 0.000 0.472 146 A N 3.731 126.545 122.820 -0.009 0.000 2.485 146 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 146 A C -0.810 176.744 177.584 -0.050 0.000 1.147 146 A CA -0.852 51.166 52.037 -0.031 0.000 0.750 146 A CB 1.595 20.524 19.000 -0.118 0.000 1.331 146 A HN 0.368 nan 8.150 nan 0.000 0.419 147 K N 1.326 121.686 120.400 -0.067 0.000 2.723 147 K HA 0.506 4.826 4.320 -0.000 0.000 0.229 147 K C -1.664 174.889 176.600 -0.078 0.000 1.022 147 K CA -0.286 55.968 56.287 -0.054 0.000 1.045 147 K CB 1.197 33.669 32.500 -0.046 0.000 1.227 147 K HN 0.489 nan 8.250 nan 0.000 0.516 148 V N 3.236 123.105 119.914 -0.076 0.000 2.649 148 V HA 0.271 4.390 4.120 -0.000 0.000 0.292 148 V C -0.150 175.878 176.094 -0.111 0.000 1.055 148 V CA -0.227 61.993 62.300 -0.134 0.000 1.023 148 V CB 1.359 33.109 31.823 -0.122 0.000 0.992 148 V HN 0.741 nan 8.190 nan 0.000 0.480 149 Q N 2.921 122.599 119.800 -0.204 0.000 2.275 149 Q HA 0.330 4.670 4.340 -0.000 0.000 0.258 149 Q C -1.927 173.976 176.000 -0.160 0.000 0.960 149 Q CA -0.557 55.187 55.803 -0.099 0.000 0.801 149 Q CB 1.513 30.221 28.738 -0.050 0.000 1.302 149 Q HN 0.746 nan 8.270 nan 0.000 0.433 150 W N 3.314 124.628 121.300 0.024 0.000 2.315 150 W HA 0.453 5.113 4.660 -0.000 0.000 0.316 150 W C -0.128 176.391 176.519 -0.000 0.000 1.211 150 W CA -0.315 57.048 57.345 0.030 0.000 1.201 150 W CB 1.110 30.601 29.460 0.051 0.000 1.184 150 W HN 0.288 nan 8.180 nan 0.000 0.544 151 K N 2.731 123.264 120.400 0.222 0.000 2.613 151 K HA 0.407 4.726 4.320 -0.000 0.000 0.248 151 K C -1.411 175.195 176.600 0.011 0.000 0.959 151 K CA -0.824 55.512 56.287 0.082 0.000 0.855 151 K CB 1.963 34.475 32.500 0.020 0.000 1.143 151 K HN 0.134 nan 8.250 nan 0.000 0.437 152 V N 3.472 123.336 119.914 -0.082 0.000 2.348 152 V HA 0.088 4.207 4.120 -0.000 0.000 0.270 152 V C -0.016 175.937 176.094 -0.235 0.000 1.037 152 V CA -0.438 61.674 62.300 -0.314 0.000 0.872 152 V CB 0.799 32.324 31.823 -0.497 0.000 1.002 152 V HN 0.841 nan 8.190 nan 0.000 0.464 153 D N 5.058 125.322 120.400 -0.227 0.000 2.737 153 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 153 D C 0.770 177.034 176.300 -0.060 0.000 1.157 153 D CA 0.868 54.803 54.000 -0.108 0.000 0.694 153 D CB -0.791 39.998 40.800 -0.018 0.000 1.021 153 D HN 0.867 nan 8.370 nan 0.000 0.420 154 N N -2.690 115.974 118.700 -0.060 0.000 2.713 154 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 154 N C -0.076 175.421 175.510 -0.023 0.000 1.117 154 N CA 1.420 54.449 53.050 -0.035 0.000 0.770 154 N CB -1.264 37.207 38.487 -0.028 0.000 1.137 154 N HN 0.625 nan 8.380 nan 0.000 0.566 155 A N 0.364 123.167 122.820 -0.029 0.000 2.328 155 A HA 0.572 4.891 4.320 -0.000 0.000 0.318 155 A C 0.197 177.778 177.584 -0.006 0.000 1.347 155 A CA -0.668 51.359 52.037 -0.015 0.000 0.842 155 A CB 0.620 19.612 19.000 -0.014 0.000 1.148 155 A HN 0.251 nan 8.150 nan 0.000 0.499 156 L N 1.935 123.164 121.223 0.010 0.000 2.700 156 L HA 0.113 4.452 4.340 -0.000 0.000 0.272 156 L C 0.367 177.260 176.870 0.040 0.000 1.176 156 L CA 0.983 55.842 54.840 0.032 0.000 0.961 156 L CB -0.162 41.913 42.059 0.027 0.000 1.249 156 L HN 0.752 nan 8.230 nan 0.000 0.487 157 Q N 3.159 123.001 119.800 0.071 0.000 2.260 157 Q HA 0.736 5.076 4.340 -0.000 0.000 0.242 157 Q C -0.755 175.292 176.000 0.078 0.000 0.932 157 Q CA 0.110 55.950 55.803 0.061 0.000 0.891 157 Q CB 1.421 30.199 28.738 0.068 0.000 1.222 157 Q HN 0.864 nan 8.270 nan 0.000 0.453 158 S N 0.153 115.882 115.700 0.048 0.000 2.535 158 S HA 0.651 5.121 4.470 -0.000 0.000 0.272 158 S C 0.093 174.711 174.600 0.030 0.000 1.149 158 S CA -0.271 57.960 58.200 0.051 0.000 0.888 158 S CB 1.271 64.499 63.200 0.047 0.000 1.110 158 S HN 1.290 nan 8.310 nan 0.000 0.463 159 G N 2.011 110.831 108.800 0.032 0.000 2.141 159 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 159 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 159 G C 0.040 174.944 174.900 0.006 0.000 0.982 159 G CA 0.308 45.421 45.100 0.021 0.000 0.662 159 G HN 1.624 nan 8.290 nan 0.000 0.527 160 N N -1.235 117.461 118.700 -0.007 0.000 2.390 160 N HA 0.380 5.120 4.740 -0.000 0.000 0.259 160 N C -0.005 175.455 175.510 -0.084 0.000 1.395 160 N CA 0.175 53.200 53.050 -0.042 0.000 0.852 160 N CB 0.928 39.383 38.487 -0.054 0.000 1.371 160 N HN 0.688 nan 8.380 nan 0.000 0.491 161 S N -0.045 115.632 115.700 -0.039 0.000 2.546 161 S HA 0.444 4.913 4.470 -0.000 0.000 0.274 161 S C -1.320 173.311 174.600 0.051 0.000 1.121 161 S CA -0.648 57.531 58.200 -0.036 0.000 0.887 161 S CB 2.507 65.702 63.200 -0.008 0.000 1.094 161 S HN 0.208 nan 8.310 nan 0.000 0.474 162 Q N 1.110 120.952 119.800 0.070 0.000 2.274 162 Q HA 0.369 4.709 4.340 -0.000 0.000 0.268 162 Q C -0.978 175.096 176.000 0.123 0.000 1.015 162 Q CA -0.483 55.373 55.803 0.087 0.000 0.775 162 Q CB 2.512 31.283 28.738 0.055 0.000 1.256 162 Q HN 0.752 nan 8.270 nan 0.000 0.442 163 E N 0.778 121.056 120.200 0.131 0.000 2.376 163 E HA 0.478 4.827 4.350 -0.000 0.000 0.254 163 E C -0.520 176.149 176.600 0.114 0.000 1.213 163 E CA -0.368 56.115 56.400 0.138 0.000 0.945 163 E CB 1.222 30.997 29.700 0.125 0.000 1.057 163 E HN 0.283 nan 8.360 nan 0.000 0.479 164 S N 0.443 116.216 115.700 0.122 0.000 2.616 164 S HA 0.284 4.753 4.470 -0.000 0.000 0.276 164 S C -1.522 173.156 174.600 0.130 0.000 1.159 164 S CA -0.679 57.586 58.200 0.109 0.000 1.000 164 S CB 0.768 64.024 63.200 0.094 0.000 1.117 164 S HN 0.224 nan 8.310 nan 0.000 0.464 165 V N 4.366 124.356 119.914 0.127 0.000 2.581 165 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 165 V C 0.922 177.099 176.094 0.139 0.000 1.041 165 V CA -0.534 61.860 62.300 0.157 0.000 0.907 165 V CB 1.950 33.864 31.823 0.150 0.000 0.994 165 V HN 0.975 nan 8.190 nan 0.000 0.442 166 T N 0.944 115.589 114.554 0.152 0.000 2.816 166 T HA 0.426 4.775 4.350 -0.000 0.000 0.282 166 T C -0.034 174.761 174.700 0.159 0.000 0.993 166 T CA -0.721 61.450 62.100 0.119 0.000 0.994 166 T CB 0.964 69.881 68.868 0.083 0.000 1.025 166 T HN 0.572 nan 8.240 nan 0.000 0.529 167 E N 0.680 120.942 120.200 0.103 0.000 2.374 167 E HA 0.073 4.422 4.350 -0.000 0.000 0.260 167 E C 0.129 176.735 176.600 0.011 0.000 1.101 167 E CA -0.349 56.115 56.400 0.108 0.000 0.907 167 E CB 0.476 30.207 29.700 0.052 0.000 1.014 167 E HN 0.756 nan 8.360 nan 0.000 0.427 168 Q N 2.243 122.006 119.800 -0.063 0.000 2.256 168 Q HA -0.102 4.238 4.340 -0.000 0.000 0.281 168 Q C -0.316 175.520 176.000 -0.273 0.000 1.162 168 Q CA -0.108 55.412 55.803 -0.471 0.000 0.943 168 Q CB 0.252 28.739 28.738 -0.419 0.000 1.195 168 Q HN 0.246 nan 8.270 nan 0.000 0.403 169 D N 2.137 122.371 120.400 -0.276 0.000 2.583 169 D HA -0.109 4.530 4.640 -0.000 0.000 0.232 169 D C 0.700 176.914 176.300 -0.144 0.000 1.128 169 D CA 0.650 54.551 54.000 -0.164 0.000 0.859 169 D CB 0.924 41.635 40.800 -0.148 0.000 1.169 169 D HN 0.664 nan 8.370 nan 0.000 0.481 170 S N 3.002 118.645 115.700 -0.096 0.000 2.515 170 S HA -0.058 4.411 4.470 -0.000 0.000 0.231 170 S C 1.306 175.860 174.600 -0.075 0.000 0.987 170 S CA 0.542 58.694 58.200 -0.080 0.000 0.936 170 S CB 0.230 63.396 63.200 -0.056 0.000 0.766 170 S HN 0.475 nan 8.310 nan 0.000 0.528 171 K N 1.634 121.988 120.400 -0.078 0.000 2.107 171 K HA 0.062 4.381 4.320 -0.000 0.000 0.211 171 K C 1.188 177.740 176.600 -0.080 0.000 1.024 171 K CA 1.103 57.350 56.287 -0.067 0.000 0.953 171 K CB -0.259 32.210 32.500 -0.052 0.000 0.831 171 K HN 0.461 nan 8.250 nan 0.000 0.454 172 D N -0.094 120.252 120.400 -0.090 0.000 2.340 172 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 172 D C -0.286 175.927 176.300 -0.145 0.000 1.081 172 D CA -0.013 53.928 54.000 -0.099 0.000 0.842 172 D CB 0.413 41.169 40.800 -0.074 0.000 0.934 172 D HN -0.038 nan 8.370 nan 0.000 0.511 173 S N -0.738 114.859 115.700 -0.173 0.000 3.533 173 S HA -0.174 4.295 4.470 -0.000 0.000 0.347 173 S C 0.366 174.793 174.600 -0.289 0.000 1.101 173 S CA 1.066 59.127 58.200 -0.232 0.000 1.009 173 S CB -2.440 60.628 63.200 -0.220 0.000 0.916 173 S HN 0.830 nan 8.310 nan 0.000 0.496 174 T N -1.338 113.035 114.554 -0.303 0.000 2.940 174 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 174 T C -0.279 174.094 174.700 -0.545 0.000 1.033 174 T CA -0.776 61.131 62.100 -0.323 0.000 1.033 174 T CB 1.252 70.026 68.868 -0.157 0.000 1.079 174 T HN 0.147 nan 8.240 nan 0.000 0.496 175 Y N -0.011 119.978 120.300 -0.519 0.000 2.545 175 Y HA 0.669 5.219 4.550 -0.000 0.000 0.324 175 Y C 0.682 176.169 175.900 -0.689 0.000 1.220 175 Y CA -0.913 56.820 58.100 -0.612 0.000 1.290 175 Y CB 1.876 39.923 38.460 -0.689 0.000 1.355 175 Y HN 0.734 nan 8.280 nan 0.000 0.516 176 S N 1.472 117.162 115.700 -0.017 0.000 2.575 176 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 176 S C -1.597 173.237 174.600 0.390 0.000 1.139 176 S CA -0.700 57.670 58.200 0.283 0.000 0.954 176 S CB 1.358 64.663 63.200 0.174 0.000 1.054 176 S HN 0.561 nan 8.310 nan 0.000 0.483 177 L N 3.042 124.566 121.223 0.502 0.000 2.342 177 L HA 0.845 5.185 4.340 -0.000 0.000 0.271 177 L C -0.732 176.271 176.870 0.222 0.000 1.008 177 L CA -0.290 54.740 54.840 0.316 0.000 0.818 177 L CB 1.814 44.035 42.059 0.270 0.000 1.296 177 L HN 0.775 nan 8.230 nan 0.000 0.427 178 S N 1.658 117.470 115.700 0.187 0.000 2.779 178 S HA 0.408 4.878 4.470 -0.000 0.000 0.293 178 S C -0.736 173.985 174.600 0.201 0.000 1.150 178 S CA -0.587 57.724 58.200 0.186 0.000 1.057 178 S CB 1.517 64.807 63.200 0.151 0.000 1.021 178 S HN 0.568 nan 8.310 nan 0.000 0.485 179 S N 2.773 118.632 115.700 0.264 0.000 2.438 179 S HA 0.584 5.054 4.470 -0.000 0.000 0.293 179 S C -0.384 174.511 174.600 0.492 0.000 1.141 179 S CA -0.285 58.141 58.200 0.376 0.000 1.080 179 S CB 0.415 63.874 63.200 0.432 0.000 0.978 179 S HN 0.765 nan 8.310 nan 0.000 0.479 180 T N 6.559 121.278 114.554 0.275 0.000 2.788 180 T HA 0.309 4.658 4.350 -0.000 0.000 0.296 180 T C -0.607 173.997 174.700 -0.161 0.000 1.009 180 T CA -0.514 61.642 62.100 0.093 0.000 0.949 180 T CB 0.679 69.571 68.868 0.041 0.000 0.946 180 T HN 0.534 nan 8.240 nan 0.000 0.453 181 L N 4.784 125.665 121.223 -0.569 0.000 2.260 181 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 181 L C -0.302 176.321 176.870 -0.411 0.000 1.057 181 L CA 0.107 54.457 54.840 -0.817 0.000 0.811 181 L CB 0.436 41.476 42.059 -1.698 0.000 1.184 181 L HN 0.592 nan 8.230 nan 0.000 0.429 182 T N 6.963 121.365 114.554 -0.253 0.000 2.779 182 T HA 0.676 5.025 4.350 -0.000 0.000 0.280 182 T C -0.140 174.498 174.700 -0.104 0.000 0.987 182 T CA -0.372 61.636 62.100 -0.152 0.000 0.966 182 T CB 1.482 70.291 68.868 -0.099 0.000 0.933 182 T HN 0.476 nan 8.240 nan 0.000 0.442 183 L N 2.152 123.331 121.223 -0.073 0.000 2.466 183 L HA 0.507 4.847 4.340 -0.000 0.000 0.258 183 L C 0.446 177.321 176.870 0.008 0.000 0.973 183 L CA -1.164 53.671 54.840 -0.007 0.000 0.826 183 L CB 2.485 44.579 42.059 0.059 0.000 1.372 183 L HN 0.734 nan 8.230 nan 0.000 0.409 184 S N 0.349 116.069 115.700 0.033 0.000 2.579 184 S HA 0.063 4.533 4.470 -0.000 0.000 0.275 184 S C 0.906 175.555 174.600 0.082 0.000 1.345 184 S CA -0.285 57.938 58.200 0.038 0.000 1.031 184 S CB 1.210 64.434 63.200 0.040 0.000 0.892 184 S HN 0.799 nan 8.310 nan 0.000 0.529 185 K N 1.377 121.815 120.400 0.065 0.000 2.113 185 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 185 K C 2.176 178.868 176.600 0.154 0.000 1.047 185 K CA 1.438 57.791 56.287 0.111 0.000 0.928 185 K CB -0.864 31.677 32.500 0.068 0.000 0.716 185 K HN 0.802 nan 8.250 nan 0.000 0.446 186 A N 1.383 124.268 122.820 0.108 0.000 1.933 186 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 186 A C 1.560 179.223 177.584 0.131 0.000 1.175 186 A CA 1.966 54.063 52.037 0.100 0.000 0.628 186 A CB -0.384 18.656 19.000 0.068 0.000 0.814 186 A HN 0.399 nan 8.150 nan 0.000 0.444 187 D N -2.132 118.361 120.400 0.155 0.000 2.234 187 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 187 D C 1.398 177.881 176.300 0.305 0.000 0.962 187 D CA 0.872 54.991 54.000 0.197 0.000 0.855 187 D CB -0.306 40.582 40.800 0.146 0.000 0.951 187 D HN 0.603 nan 8.370 nan 0.000 0.500 188 Y N 1.684 122.082 120.300 0.164 0.000 2.583 188 Y HA -0.042 4.507 4.550 -0.000 0.000 0.293 188 Y C 1.744 177.793 175.900 0.247 0.000 1.157 188 Y CA 0.788 59.020 58.100 0.219 0.000 1.315 188 Y CB 0.355 38.868 38.460 0.088 0.000 1.021 188 Y HN -0.180 nan 8.280 nan 0.000 0.536 189 E N 0.410 120.706 120.200 0.161 0.000 2.075 189 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 189 E C 0.962 177.563 176.600 0.002 0.000 0.969 189 E CA 0.766 57.202 56.400 0.060 0.000 0.815 189 E CB -0.179 29.567 29.700 0.076 0.000 0.776 189 E HN 0.402 nan 8.360 nan 0.000 0.457 190 K N 1.006 121.406 120.400 -0.001 0.000 2.836 190 K HA 0.076 4.396 4.320 -0.000 0.000 0.236 190 K C -0.482 175.793 176.600 -0.542 0.000 1.015 190 K CA 0.193 56.357 56.287 -0.205 0.000 1.194 190 K CB -0.160 32.205 32.500 -0.225 0.000 1.002 190 K HN 0.151 nan 8.250 nan 0.000 0.479 191 H N -1.769 117.240 119.070 -0.103 0.000 3.037 191 H HA 0.251 4.807 4.556 -0.000 0.000 0.355 191 H C 0.088 175.304 175.328 -0.187 0.000 1.263 191 H CA -0.835 55.097 56.048 -0.194 0.000 1.129 191 H CB 1.737 31.304 29.762 -0.326 0.000 1.861 191 H HN -0.185 nan 8.280 nan 0.000 0.546 192 K N 0.375 120.713 120.400 -0.104 0.000 2.354 192 K HA 0.248 4.567 4.320 -0.000 0.000 0.210 192 K C -0.257 176.276 176.600 -0.113 0.000 1.184 192 K CA 0.173 56.424 56.287 -0.059 0.000 0.880 192 K CB 0.854 33.328 32.500 -0.044 0.000 1.328 192 K HN 0.114 nan 8.250 nan 0.000 0.466 193 V N 2.891 122.673 119.914 -0.220 0.000 2.488 193 V HA 0.090 4.210 4.120 -0.000 0.000 0.277 193 V C -0.984 174.833 176.094 -0.461 0.000 1.046 193 V CA -0.032 62.130 62.300 -0.230 0.000 0.986 193 V CB 0.033 31.771 31.823 -0.142 0.000 0.989 193 V HN 0.168 nan 8.190 nan 0.000 0.475 194 Y N 3.410 123.475 120.300 -0.392 0.000 2.555 194 Y HA 0.664 5.214 4.550 -0.000 0.000 0.326 194 Y C 0.506 176.318 175.900 -0.146 0.000 0.984 194 Y CA -0.322 57.583 58.100 -0.325 0.000 1.298 194 Y CB 1.370 39.453 38.460 -0.628 0.000 1.094 194 Y HN 0.753 nan 8.280 nan 0.000 0.500 195 A N 1.096 123.963 122.820 0.078 0.000 2.257 195 A HA 0.672 4.991 4.320 -0.000 0.000 0.289 195 A C -0.320 177.257 177.584 -0.011 0.000 1.095 195 A CA -0.424 51.637 52.037 0.041 0.000 0.836 195 A CB 0.821 19.814 19.000 -0.011 0.000 1.111 195 A HN 0.840 nan 8.150 nan 0.000 0.497 196 c N 0.947 119.440 118.600 -0.177 0.000 3.319 196 c HA 0.403 4.973 4.570 -0.000 0.000 0.258 196 c C -0.219 173.675 174.090 -0.325 0.000 1.068 196 c CA -0.450 55.587 56.329 -0.486 0.000 1.193 196 c CB -1.629 40.503 42.510 -0.631 0.000 1.770 196 c HN 0.954 nan 8.230 nan 0.000 0.604 197 E N 2.020 122.078 120.200 -0.237 0.000 2.324 197 E HA 0.426 4.775 4.350 -0.000 0.000 0.271 197 E C -0.696 175.798 176.600 -0.176 0.000 1.028 197 E CA 0.230 56.533 56.400 -0.162 0.000 0.890 197 E CB 0.835 30.472 29.700 -0.105 0.000 1.004 197 E HN 0.538 nan 8.360 nan 0.000 0.431 198 V N 4.522 124.345 119.914 -0.152 0.000 2.495 198 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 198 V C -0.075 175.959 176.094 -0.099 0.000 1.031 198 V CA -0.682 61.530 62.300 -0.147 0.000 0.871 198 V CB 1.818 33.533 31.823 -0.179 0.000 0.988 198 V HN 0.858 nan 8.190 nan 0.000 0.432 199 T N 1.239 115.747 114.554 -0.078 0.000 2.807 199 T HA 0.674 5.023 4.350 -0.000 0.000 0.279 199 T C -0.818 173.880 174.700 -0.003 0.000 0.993 199 T CA -0.578 61.497 62.100 -0.042 0.000 0.970 199 T CB 1.587 70.427 68.868 -0.048 0.000 0.950 199 T HN 0.775 nan 8.240 nan 0.000 0.441 200 H N 1.520 120.532 119.070 -0.096 0.000 3.008 200 H HA 0.315 4.871 4.556 -0.000 0.000 0.354 200 H C 0.464 175.769 175.328 -0.038 0.000 1.252 200 H CA -0.541 55.456 56.048 -0.085 0.000 1.117 200 H CB 2.634 32.325 29.762 -0.118 0.000 1.857 200 H HN 0.814 nan 8.280 nan 0.000 0.547 201 Q N 1.584 121.098 119.800 -0.477 0.000 2.167 201 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 201 Q C 1.157 177.192 176.000 0.058 0.000 0.970 201 Q CA 1.732 57.422 55.803 -0.189 0.000 0.855 201 Q CB -0.184 28.399 28.738 -0.259 0.000 0.911 201 Q HN 0.777 nan 8.270 nan 0.000 0.438 202 G N 0.222 109.214 108.800 0.320 0.000 3.088 202 G HA2 0.191 4.150 3.960 -0.000 0.000 0.212 202 G HA3 0.191 4.150 3.960 -0.000 0.000 0.212 202 G C 0.068 175.057 174.900 0.148 0.000 1.173 202 G CA -0.324 44.923 45.100 0.245 0.000 0.779 202 G HN 0.151 nan 8.290 nan 0.000 0.540 203 L N 1.030 122.331 121.223 0.130 0.000 2.282 203 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 203 L C 1.800 178.686 176.870 0.028 0.000 1.033 203 L CA -0.964 53.910 54.840 0.056 0.000 0.807 203 L CB 1.716 43.798 42.059 0.039 0.000 1.209 203 L HN 0.244 nan 8.230 nan 0.000 0.423 204 R N 1.911 122.419 120.500 0.014 0.000 2.070 204 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 204 R C 0.416 176.714 176.300 -0.003 0.000 1.138 204 R CA 1.156 57.259 56.100 0.005 0.000 0.936 204 R CB -0.416 29.885 30.300 0.002 0.000 0.839 204 R HN 0.602 nan 8.270 nan 0.000 0.429 205 S N 0.741 116.435 115.700 -0.010 0.000 2.521 205 S HA 0.449 4.919 4.470 -0.000 0.000 0.295 205 S C -2.799 171.787 174.600 -0.024 0.000 1.098 205 S CA -2.011 56.180 58.200 -0.016 0.000 0.999 205 S CB 2.231 65.421 63.200 -0.017 0.000 1.034 205 S HN -0.052 nan 8.310 nan 0.000 0.483 206 P HA 0.063 nan 4.420 nan 0.000 0.250 206 P C -0.111 177.158 177.300 -0.052 0.000 1.161 206 P CA 0.051 63.126 63.100 -0.041 0.000 0.863 206 P CB -0.195 31.480 31.700 -0.041 0.000 0.827 207 V N 3.829 123.704 119.914 -0.064 0.000 3.332 207 V HA 0.080 4.200 4.120 -0.000 0.000 0.305 207 V C 0.944 176.988 176.094 -0.083 0.000 1.114 207 V CA 0.659 62.914 62.300 -0.075 0.000 1.194 207 V CB 0.179 31.943 31.823 -0.098 0.000 1.027 207 V HN 0.495 nan 8.190 nan 0.000 0.492 208 T N 3.375 117.885 114.554 -0.074 0.000 3.187 208 T HA 0.236 4.586 4.350 -0.000 0.000 0.328 208 T C -0.589 174.080 174.700 -0.051 0.000 0.951 208 T CA -0.735 61.322 62.100 -0.072 0.000 1.049 208 T CB 0.660 69.496 68.868 -0.053 0.000 1.015 208 T HN 0.473 nan 8.240 nan 0.000 0.461 209 K N 3.158 123.521 120.400 -0.061 0.000 2.262 209 K HA 0.627 4.947 4.320 -0.000 0.000 0.282 209 K C 0.202 176.840 176.600 0.063 0.000 1.066 209 K CA -0.252 56.031 56.287 -0.006 0.000 0.901 209 K CB 1.228 33.714 32.500 -0.024 0.000 1.089 209 K HN 0.783 nan 8.250 nan 0.000 0.476 210 S N 2.188 117.959 115.700 0.119 0.000 2.732 210 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 210 S C -0.592 174.196 174.600 0.313 0.000 1.159 210 S CA -0.856 57.446 58.200 0.170 0.000 0.847 210 S CB 1.470 64.701 63.200 0.051 0.000 1.169 210 S HN 0.466 nan 8.310 nan 0.000 0.501 211 F N -1.505 118.537 119.950 0.153 0.000 2.773 211 F HA 0.744 5.271 4.527 -0.000 0.000 0.314 211 F C -1.799 174.117 175.800 0.194 0.000 1.160 211 F CA -1.143 56.943 58.000 0.143 0.000 0.920 211 F CB 0.442 39.521 39.000 0.131 0.000 1.323 211 F HN 0.534 nan 8.300 nan 0.000 0.457 212 N N 0.645 119.529 118.700 0.307 0.000 2.466 212 N HA 0.420 5.160 4.740 -0.000 0.000 0.294 212 N C -1.123 174.597 175.510 0.350 0.000 1.129 212 N CA -0.996 52.175 53.050 0.202 0.000 0.931 212 N CB 1.359 39.925 38.487 0.133 0.000 1.193 212 N HN 0.737 nan 8.380 nan 0.000 0.500 213 R N 0.675 121.315 120.500 0.233 0.000 2.583 213 R HA 0.106 4.446 4.340 -0.000 0.000 0.274 213 R C 0.566 176.994 176.300 0.212 0.000 0.998 213 R CA 0.945 57.171 56.100 0.210 0.000 1.081 213 R CB -0.215 30.093 30.300 0.014 0.000 0.940 213 R HN 0.844 nan 8.270 nan 0.000 0.413 214 G N 2.944 111.890 108.800 0.244 0.000 2.379 214 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.297 214 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.297 214 G C -0.170 174.812 174.900 0.136 0.000 1.004 214 G CA 0.961 46.162 45.100 0.168 0.000 0.921 214 G HN 0.714 nan 8.290 nan 0.000 0.511 215 E N -0.522 119.779 120.200 0.169 0.000 2.224 215 E HA 0.621 4.971 4.350 -0.000 0.000 0.265 215 E C 0.489 177.146 176.600 0.094 0.000 0.878 215 E CA -0.520 55.959 56.400 0.131 0.000 0.759 215 E CB 1.366 31.161 29.700 0.158 0.000 1.164 215 E HN 0.672 nan 8.360 nan 0.000 0.414 216 C N 0.000 119.332 119.300 0.054 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.019 0.000 1.963 216 C CB 0.000 27.740 27.740 0.000 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568