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 1ahj_1_A DATA FIRST_RESID 10 DATA SEQUENCE ENAAPAQAAV SDRAWALFRA LDGKGLVPDG YVEGWKKTFE EDFSPRRGAE DATA SEQUENCE LVARAWTDPE FRQLLLTDGT AAVAQYGYLG PQGEYIVAVE DTPTLKNVIV DATA SEQUENCE CSLCSCTAWP ILGLPPTWYK SFEYRARVVR EPRKVLSEMG TEIASDIEIR DATA SEQUENCE VYDTTAETRY MVLPQRPAGT EGWSQEQLQE IVTKDCLIGV AIPQVPTV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.605 176.600 0.009 0.000 1.382 10 E CA 0.000 56.404 56.400 0.007 0.000 0.976 10 E CB 0.000 29.704 29.700 0.007 0.000 0.812 11 N N 1.720 120.426 118.700 0.010 0.000 3.259 11 N HA 0.322 5.061 4.740 -0.000 0.000 0.308 11 N C -0.678 174.840 175.510 0.013 0.000 1.334 11 N CA 0.301 53.358 53.050 0.012 0.000 1.202 11 N CB 0.630 39.125 38.487 0.014 0.000 1.485 11 N HN 0.239 nan 8.380 nan 0.000 0.549 12 A N 0.179 123.006 122.820 0.012 0.000 2.354 12 A HA 0.665 4.985 4.320 -0.000 0.000 0.269 12 A C 0.567 178.159 177.584 0.014 0.000 1.109 12 A CA -0.699 51.345 52.037 0.012 0.000 0.800 12 A CB 0.389 19.395 19.000 0.011 0.000 1.045 12 A HN 0.436 nan 8.150 nan 0.000 0.489 13 A N 3.789 126.618 122.820 0.014 0.000 2.440 13 A HA 0.554 4.874 4.320 -0.000 0.000 0.251 13 A C -1.517 176.076 177.584 0.014 0.000 1.089 13 A CA -1.002 51.044 52.037 0.016 0.000 0.779 13 A CB -0.562 18.447 19.000 0.015 0.000 1.022 13 A HN 0.775 nan 8.150 nan 0.000 0.492 14 P HA 0.329 nan 4.420 nan 0.000 0.271 14 P C -0.208 177.100 177.300 0.013 0.000 1.216 14 P CA 0.013 63.121 63.100 0.014 0.000 0.776 14 P CB 0.813 32.522 31.700 0.015 0.000 0.881 15 A N 3.662 126.490 122.820 0.013 0.000 2.488 15 A HA 0.250 4.570 4.320 -0.000 0.000 0.249 15 A C 0.215 177.808 177.584 0.014 0.000 1.083 15 A CA 0.063 52.108 52.037 0.013 0.000 0.768 15 A CB -0.141 18.866 19.000 0.013 0.000 1.017 15 A HN 0.643 nan 8.150 nan 0.000 0.496 16 Q N 0.343 120.152 119.800 0.014 0.000 2.456 16 Q HA 0.629 4.969 4.340 -0.000 0.000 0.284 16 Q C -0.440 175.570 176.000 0.018 0.000 1.061 16 Q CA -0.827 54.985 55.803 0.016 0.000 0.799 16 Q CB 2.319 31.064 28.738 0.013 0.000 1.445 16 Q HN 0.946 nan 8.270 nan 0.000 0.411 17 A N 0.841 123.674 122.820 0.021 0.000 2.257 17 A HA 0.763 5.083 4.320 -0.000 0.000 0.289 17 A C -0.151 177.449 177.584 0.027 0.000 1.095 17 A CA -0.036 52.017 52.037 0.027 0.000 0.836 17 A CB 0.217 19.238 19.000 0.034 0.000 1.111 17 A HN 0.779 nan 8.150 nan 0.000 0.497 18 A N -0.060 122.780 122.820 0.033 0.000 2.587 18 A HA 0.267 4.587 4.320 -0.000 0.000 0.235 18 A C 1.351 178.954 177.584 0.032 0.000 1.044 18 A CA 0.477 52.534 52.037 0.034 0.000 0.754 18 A CB -0.217 18.811 19.000 0.046 0.000 0.968 18 A HN 1.837 nan 8.150 nan 0.000 0.509 19 V N 3.242 123.166 119.914 0.016 0.000 2.324 19 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 19 V C 2.650 178.737 176.094 -0.012 0.000 1.060 19 V CA 3.308 65.605 62.300 -0.005 0.000 1.042 19 V CB -0.690 31.119 31.823 -0.022 0.000 0.650 19 V HN 1.250 nan 8.190 nan 0.000 0.450 20 S N -0.489 115.227 115.700 0.026 0.000 2.368 20 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 20 S C 1.676 176.371 174.600 0.159 0.000 1.030 20 S CA 1.601 59.840 58.200 0.066 0.000 0.999 20 S CB -0.818 62.496 63.200 0.190 0.000 0.844 20 S HN 0.662 nan 8.310 nan 0.000 0.459 21 D N 1.672 122.168 120.400 0.160 0.000 2.149 21 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 21 D C 2.249 178.630 176.300 0.135 0.000 0.990 21 D CA 1.193 55.297 54.000 0.172 0.000 0.839 21 D CB -0.275 40.590 40.800 0.110 0.000 0.948 21 D HN 0.471 nan 8.370 nan 0.000 0.460 22 R N 0.135 120.675 120.500 0.066 0.000 2.119 22 R HA 0.146 4.485 4.340 -0.000 0.000 0.222 22 R C 2.167 178.470 176.300 0.005 0.000 1.088 22 R CA 0.888 57.011 56.100 0.038 0.000 0.984 22 R CB -0.082 30.227 30.300 0.015 0.000 0.884 22 R HN 0.117 nan 8.270 nan 0.000 0.447 23 A N 0.333 123.102 122.820 -0.085 0.000 1.873 23 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 23 A C 1.616 179.081 177.584 -0.199 0.000 1.186 23 A CA 0.872 52.765 52.037 -0.239 0.000 0.616 23 A CB -0.765 17.946 19.000 -0.482 0.000 0.823 23 A HN 0.434 nan 8.150 nan 0.000 0.442 24 W N -0.429 120.921 121.300 0.083 0.000 2.519 24 W HA 0.158 4.818 4.660 -0.000 0.000 0.266 24 W C 2.557 179.180 176.519 0.173 0.000 1.253 24 W CA 0.524 57.958 57.345 0.149 0.000 1.274 24 W CB 0.079 29.606 29.460 0.111 0.000 1.114 24 W HN 0.394 nan 8.180 nan 0.000 0.596 25 A N 0.115 123.102 122.820 0.279 0.000 1.969 25 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 25 A C 1.912 179.589 177.584 0.156 0.000 1.169 25 A CA 0.999 53.149 52.037 0.188 0.000 0.635 25 A CB -0.736 18.337 19.000 0.122 0.000 0.810 25 A HN 0.347 nan 8.150 nan 0.000 0.445 26 L N -1.872 119.438 121.223 0.145 0.000 2.027 26 L HA -0.107 4.232 4.340 -0.000 0.000 0.206 26 L C 2.416 179.396 176.870 0.182 0.000 1.074 26 L CA 1.659 56.571 54.840 0.121 0.000 0.745 26 L CB -0.344 41.764 42.059 0.081 0.000 0.898 26 L HN 0.501 nan 8.230 nan 0.000 0.433 27 F N 0.822 120.833 119.950 0.101 0.000 2.051 27 F HA -0.234 4.292 4.527 -0.000 0.000 0.296 27 F C 2.729 178.619 175.800 0.151 0.000 1.122 27 F CA 1.550 59.641 58.000 0.153 0.000 1.201 27 F CB -0.415 38.749 39.000 0.275 0.000 0.978 27 F HN -0.069 nan 8.300 nan 0.000 0.472 28 R N 0.644 121.202 120.500 0.097 0.000 2.139 28 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 28 R C 2.294 178.543 176.300 -0.087 0.000 1.145 28 R CA 1.266 57.331 56.100 -0.058 0.000 0.976 28 R CB -1.443 28.919 30.300 0.102 0.000 0.866 28 R HN 0.474 nan 8.270 nan 0.000 0.449 29 A N 1.145 123.954 122.820 -0.018 0.000 1.873 29 A HA -0.078 4.241 4.320 -0.000 0.000 0.215 29 A C 2.364 179.918 177.584 -0.050 0.000 1.186 29 A CA 0.942 52.969 52.037 -0.016 0.000 0.616 29 A CB -0.475 18.537 19.000 0.020 0.000 0.823 29 A HN 0.169 nan 8.150 nan 0.000 0.442 30 L N -0.822 120.365 121.223 -0.060 0.000 2.056 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 30 L C 2.365 179.158 176.870 -0.128 0.000 1.078 30 L CA 1.741 56.543 54.840 -0.064 0.000 0.749 30 L CB -0.545 41.506 42.059 -0.013 0.000 0.901 30 L HN 0.477 nan 8.230 nan 0.000 0.433 31 D N 0.084 120.321 120.400 -0.272 0.000 2.117 31 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 31 D C 2.162 178.359 176.300 -0.172 0.000 0.987 31 D CA 1.270 55.084 54.000 -0.310 0.000 0.829 31 D CB -0.031 40.383 40.800 -0.644 0.000 0.961 31 D HN 0.207 nan 8.370 nan 0.000 0.460 32 G N -0.340 108.375 108.800 -0.142 0.000 2.498 32 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.219 32 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.219 32 G C 1.242 176.108 174.900 -0.057 0.000 1.119 32 G CA 0.439 45.491 45.100 -0.081 0.000 0.766 32 G HN 0.287 nan 8.290 nan 0.000 0.552 33 K N -0.200 120.165 120.400 -0.058 0.000 2.373 33 K HA 0.298 4.618 4.320 -0.000 0.000 0.202 33 K C 1.327 177.904 176.600 -0.040 0.000 1.025 33 K CA 0.199 56.463 56.287 -0.039 0.000 1.115 33 K CB 0.741 33.223 32.500 -0.030 0.000 0.858 33 K HN 0.180 nan 8.250 nan 0.000 0.525 34 G N 2.061 110.830 108.800 -0.052 0.000 2.283 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 34 G C 0.538 175.413 174.900 -0.042 0.000 1.029 34 G CA 0.224 45.297 45.100 -0.044 0.000 0.840 34 G HN 0.315 nan 8.290 nan 0.000 0.505 35 L N -1.280 119.916 121.223 -0.046 0.000 2.446 35 L HA 0.289 4.629 4.340 -0.000 0.000 0.219 35 L C 1.343 178.180 176.870 -0.054 0.000 1.116 35 L CA 0.337 55.153 54.840 -0.042 0.000 0.844 35 L CB 0.436 42.479 42.059 -0.027 0.000 0.970 35 L HN 0.256 nan 8.230 nan 0.000 0.457 36 V N 1.432 121.322 119.914 -0.040 0.000 2.357 36 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 36 V C -2.048 174.051 176.094 0.008 0.000 1.018 36 V CA -2.004 60.287 62.300 -0.015 0.000 0.841 36 V CB 1.469 33.363 31.823 0.118 0.000 0.991 36 V HN -0.033 nan 8.190 nan 0.000 0.437 37 P HA 0.097 nan 4.420 nan 0.000 0.266 37 P C -0.825 176.549 177.300 0.123 0.000 1.186 37 P CA 0.093 63.201 63.100 0.013 0.000 0.767 37 P CB 0.295 31.970 31.700 -0.042 0.000 0.820 38 D N 0.860 121.316 120.400 0.094 0.000 2.455 38 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 38 D C 1.503 177.883 176.300 0.134 0.000 1.138 38 D CA 1.595 55.661 54.000 0.110 0.000 0.877 38 D CB -0.083 40.757 40.800 0.067 0.000 1.187 38 D HN 0.632 nan 8.370 nan 0.000 0.451 39 G N 1.317 110.206 108.800 0.149 0.000 2.189 39 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.267 39 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.267 39 G C 0.898 175.882 174.900 0.141 0.000 0.975 39 G CA 0.688 45.857 45.100 0.115 0.000 0.644 39 G HN 0.565 nan 8.290 nan 0.000 0.537 40 Y N 0.964 121.313 120.300 0.082 0.000 2.089 40 Y HA -0.014 4.536 4.550 -0.000 0.000 0.282 40 Y C 2.888 178.888 175.900 0.166 0.000 1.139 40 Y CA 2.594 60.753 58.100 0.098 0.000 1.123 40 Y CB -0.511 38.043 38.460 0.156 0.000 0.980 40 Y HN 0.176 nan 8.280 nan 0.000 0.493 41 V N 0.638 120.725 119.914 0.289 0.000 2.295 41 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 41 V C 2.119 178.259 176.094 0.076 0.000 1.049 41 V CA 2.370 64.780 62.300 0.182 0.000 1.024 41 V CB -0.642 31.286 31.823 0.176 0.000 0.648 41 V HN 0.443 nan 8.190 nan 0.000 0.447 42 E N 0.255 120.491 120.200 0.060 0.000 2.150 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 42 E C 2.309 178.880 176.600 -0.049 0.000 0.985 42 E CA 1.101 57.509 56.400 0.014 0.000 0.814 42 E CB -0.422 29.291 29.700 0.022 0.000 0.752 42 E HN 0.665 nan 8.360 nan 0.000 0.466 43 G N 0.681 109.422 108.800 -0.098 0.000 2.421 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 43 G C 1.135 175.844 174.900 -0.318 0.000 1.171 43 G CA 0.401 45.363 45.100 -0.229 0.000 0.775 43 G HN 0.297 nan 8.290 nan 0.000 0.543 44 W N 0.807 121.850 121.300 -0.427 0.000 2.363 44 W HA 0.010 4.669 4.660 -0.000 0.000 0.296 44 W C 2.784 178.915 176.519 -0.646 0.000 1.212 44 W CA 1.173 58.124 57.345 -0.657 0.000 1.260 44 W CB 0.154 29.253 29.460 -0.602 0.000 1.131 44 W HN 0.143 nan 8.180 nan 0.000 0.530 45 K N 0.730 121.116 120.400 -0.023 0.000 2.032 45 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 45 K C 1.999 178.569 176.600 -0.049 0.000 1.048 45 K CA 1.425 57.737 56.287 0.042 0.000 0.927 45 K CB -0.140 32.383 32.500 0.038 0.000 0.712 45 K HN -0.103 nan 8.250 nan 0.000 0.441 46 K N 0.138 120.466 120.400 -0.120 0.000 2.097 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 46 K C 2.149 178.618 176.600 -0.218 0.000 1.049 46 K CA 1.753 57.957 56.287 -0.138 0.000 0.933 46 K CB -0.552 31.864 32.500 -0.140 0.000 0.717 46 K HN 0.306 nan 8.250 nan 0.000 0.442 47 T N 1.357 115.690 114.554 -0.369 0.000 2.708 47 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 47 T C 1.799 176.116 174.700 -0.637 0.000 1.037 47 T CA 1.216 62.971 62.100 -0.576 0.000 1.146 47 T CB -0.311 68.094 68.868 -0.771 0.000 0.865 47 T HN 0.004 nan 8.240 nan 0.000 0.435 48 F N 1.782 121.497 119.950 -0.392 0.000 2.134 48 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 48 F C 2.469 178.141 175.800 -0.214 0.000 1.097 48 F CA 0.495 58.288 58.000 -0.345 0.000 1.264 48 F CB -0.756 38.087 39.000 -0.262 0.000 1.001 48 F HN 0.289 nan 8.300 nan 0.000 0.479 49 E N -0.348 119.863 120.200 0.019 0.000 2.051 49 E HA -0.124 4.225 4.350 -0.000 0.000 0.189 49 E C 1.936 178.520 176.600 -0.026 0.000 0.979 49 E CA 1.293 57.688 56.400 -0.008 0.000 0.803 49 E CB -0.136 29.555 29.700 -0.015 0.000 0.761 49 E HN 0.492 nan 8.360 nan 0.000 0.451 50 E N 0.420 120.585 120.200 -0.059 0.000 2.162 50 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 50 E C 1.348 177.925 176.600 -0.038 0.000 0.953 50 E CA 0.524 56.896 56.400 -0.047 0.000 0.849 50 E CB 0.216 29.884 29.700 -0.053 0.000 0.810 50 E HN 0.095 nan 8.360 nan 0.000 0.470 51 D N 0.538 120.884 120.400 -0.090 0.000 2.085 51 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 51 D C 0.001 176.397 176.300 0.160 0.000 0.981 51 D CA 0.759 54.745 54.000 -0.024 0.000 0.834 51 D CB -0.011 40.714 40.800 -0.126 0.000 0.992 51 D HN -0.013 nan 8.370 nan 0.000 0.457 52 F N 1.186 121.149 119.950 0.021 0.000 2.512 52 F HA 0.343 4.870 4.527 -0.000 0.000 0.350 52 F C 0.726 176.506 175.800 -0.035 0.000 1.212 52 F CA -0.704 57.307 58.000 0.017 0.000 1.099 52 F CB -0.678 38.369 39.000 0.079 0.000 1.238 52 F HN -0.262 nan 8.300 nan 0.000 0.600 53 S N 5.196 120.959 115.700 0.104 0.000 2.547 53 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 53 S C -1.836 172.736 174.600 -0.047 0.000 1.118 53 S CA -1.554 56.655 58.200 0.014 0.000 0.947 53 S CB 2.233 65.430 63.200 -0.005 0.000 1.053 53 S HN 0.189 nan 8.310 nan 0.000 0.482 54 P HA -0.091 nan 4.420 nan 0.000 0.223 54 P C 1.062 178.320 177.300 -0.071 0.000 1.144 54 P CA 0.553 63.621 63.100 -0.055 0.000 0.783 54 P CB 0.090 31.774 31.700 -0.026 0.000 0.771 55 R N 0.440 120.901 120.500 -0.065 0.000 2.127 55 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 55 R C 2.364 178.600 176.300 -0.108 0.000 1.134 55 R CA 1.053 57.117 56.100 -0.061 0.000 0.975 55 R CB -0.988 29.290 30.300 -0.036 0.000 0.865 55 R HN 0.315 nan 8.270 nan 0.000 0.447 56 R N -0.570 119.802 120.500 -0.214 0.000 2.092 56 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 56 R C 2.347 178.498 176.300 -0.249 0.000 1.119 56 R CA 1.332 57.183 56.100 -0.415 0.000 0.970 56 R CB -0.511 29.250 30.300 -0.899 0.000 0.864 56 R HN 0.337 nan 8.270 nan 0.000 0.440 57 G N 0.313 109.006 108.800 -0.179 0.000 2.394 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 57 G C 1.529 176.353 174.900 -0.127 0.000 1.165 57 G CA 0.610 45.633 45.100 -0.129 0.000 0.784 57 G HN 0.385 nan 8.290 nan 0.000 0.535 58 A N 0.717 123.470 122.820 -0.110 0.000 1.940 58 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 58 A C 2.095 179.592 177.584 -0.145 0.000 1.176 58 A CA 2.070 54.034 52.037 -0.121 0.000 0.631 58 A CB -0.458 18.503 19.000 -0.065 0.000 0.814 58 A HN 0.455 nan 8.150 nan 0.000 0.446 59 E N -0.312 119.832 120.200 -0.094 0.000 2.038 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 59 E C 1.956 178.470 176.600 -0.143 0.000 1.000 59 E CA 1.402 57.769 56.400 -0.055 0.000 0.803 59 E CB -0.243 29.496 29.700 0.064 0.000 0.750 59 E HN 0.658 nan 8.360 nan 0.000 0.448 60 L N 0.026 121.128 121.223 -0.201 0.000 2.046 60 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 60 L C 2.456 179.256 176.870 -0.117 0.000 1.077 60 L CA 0.733 55.463 54.840 -0.184 0.000 0.747 60 L CB -0.417 41.569 42.059 -0.123 0.000 0.896 60 L HN 0.105 nan 8.230 nan 0.000 0.432 61 V N 0.055 119.819 119.914 -0.250 0.000 2.270 61 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 61 V C 2.801 178.429 176.094 -0.776 0.000 1.043 61 V CA 1.775 63.777 62.300 -0.496 0.000 1.014 61 V CB -0.982 30.493 31.823 -0.579 0.000 0.645 61 V HN 0.469 nan 8.190 nan 0.000 0.447 62 A N 0.629 123.089 122.820 -0.599 0.000 1.892 62 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 62 A C 2.318 179.829 177.584 -0.121 0.000 1.188 62 A CA 2.585 54.396 52.037 -0.376 0.000 0.631 62 A CB -0.607 18.315 19.000 -0.130 0.000 0.822 62 A HN 0.503 nan 8.150 nan 0.000 0.447 63 R N 0.089 120.530 120.500 -0.097 0.000 2.081 63 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 63 R C 2.108 178.471 176.300 0.104 0.000 1.131 63 R CA 1.996 58.078 56.100 -0.029 0.000 0.960 63 R CB -0.846 29.339 30.300 -0.192 0.000 0.856 63 R HN 0.386 nan 8.270 nan 0.000 0.436 64 A N -0.506 122.400 122.820 0.144 0.000 2.019 64 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 64 A C 1.669 179.413 177.584 0.267 0.000 1.164 64 A CA 1.323 53.511 52.037 0.252 0.000 0.644 64 A CB -0.854 18.237 19.000 0.152 0.000 0.805 64 A HN 0.528 nan 8.150 nan 0.000 0.449 65 W N 0.618 121.987 121.300 0.115 0.000 2.409 65 W HA -0.060 4.600 4.660 -0.000 0.000 0.299 65 W C 2.753 179.319 176.519 0.078 0.000 1.203 65 W CA 1.829 59.222 57.345 0.080 0.000 1.298 65 W CB -1.422 28.078 29.460 0.067 0.000 1.127 65 W HN 0.539 nan 8.180 nan 0.000 0.528 66 T N -2.395 112.348 114.554 0.315 0.000 2.809 66 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 66 T C 0.324 175.120 174.700 0.161 0.000 1.039 66 T CA 0.934 63.158 62.100 0.207 0.000 1.141 66 T CB -0.353 68.614 68.868 0.166 0.000 0.869 66 T HN -0.133 nan 8.240 nan 0.000 0.437 67 D N 3.300 123.800 120.400 0.166 0.000 2.454 67 D HA 0.321 4.961 4.640 -0.000 0.000 0.225 67 D C -1.465 174.947 176.300 0.187 0.000 1.081 67 D CA -2.617 51.478 54.000 0.158 0.000 0.864 67 D CB 1.647 42.534 40.800 0.145 0.000 1.040 67 D HN 0.019 nan 8.370 nan 0.000 0.517 68 P HA -0.194 nan 4.420 nan 0.000 0.219 68 P C 1.087 178.455 177.300 0.113 0.000 1.146 68 P CA 0.715 63.889 63.100 0.122 0.000 0.808 68 P CB 0.466 32.220 31.700 0.090 0.000 0.779 69 E N -0.564 119.710 120.200 0.124 0.000 2.072 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 69 E C 1.807 178.490 176.600 0.137 0.000 0.985 69 E CA 0.801 57.268 56.400 0.111 0.000 0.801 69 E CB -0.516 29.248 29.700 0.107 0.000 0.750 69 E HN 0.144 nan 8.360 nan 0.000 0.452 70 F N 1.839 121.818 119.950 0.047 0.000 2.206 70 F HA -0.050 4.476 4.527 -0.000 0.000 0.298 70 F C 2.586 178.409 175.800 0.038 0.000 1.090 70 F CA 1.356 59.386 58.000 0.049 0.000 1.323 70 F CB -0.208 38.833 39.000 0.070 0.000 1.028 70 F HN -0.094 nan 8.300 nan 0.000 0.492 71 R N 0.025 120.574 120.500 0.083 0.000 2.112 71 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 71 R C 2.287 178.532 176.300 -0.092 0.000 1.137 71 R CA 1.983 58.087 56.100 0.006 0.000 0.944 71 R CB -0.479 29.879 30.300 0.097 0.000 0.857 71 R HN 0.271 nan 8.270 nan 0.000 0.435 72 Q N 0.450 120.219 119.800 -0.051 0.000 2.226 72 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 72 Q C 2.114 178.041 176.000 -0.122 0.000 0.975 72 Q CA 1.063 56.831 55.803 -0.059 0.000 0.866 72 Q CB -0.138 28.588 28.738 -0.019 0.000 0.915 72 Q HN 0.457 nan 8.270 nan 0.000 0.440 73 L N -0.279 120.818 121.223 -0.211 0.000 2.044 73 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 73 L C 2.310 178.981 176.870 -0.332 0.000 1.075 73 L CA 0.656 55.335 54.840 -0.268 0.000 0.747 73 L CB -0.247 41.608 42.059 -0.339 0.000 0.903 73 L HN 0.233 nan 8.230 nan 0.000 0.435 74 L N -0.460 120.473 121.223 -0.484 0.000 2.012 74 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 74 L C 2.438 179.190 176.870 -0.198 0.000 1.073 74 L CA 1.472 56.090 54.840 -0.370 0.000 0.748 74 L CB -0.270 41.577 42.059 -0.353 0.000 0.891 74 L HN 0.324 nan 8.230 nan 0.000 0.431 75 L N -1.570 119.566 121.223 -0.145 0.000 2.291 75 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 75 L C 2.221 179.053 176.870 -0.063 0.000 1.120 75 L CA 1.022 55.816 54.840 -0.076 0.000 0.799 75 L CB -0.602 41.433 42.059 -0.039 0.000 0.925 75 L HN 0.263 nan 8.230 nan 0.000 0.446 76 T N -2.533 111.971 114.554 -0.084 0.000 3.004 76 T HA 0.004 4.354 4.350 -0.000 0.000 0.243 76 T C 0.515 175.166 174.700 -0.082 0.000 1.020 76 T CA 0.451 62.514 62.100 -0.062 0.000 1.145 76 T CB 0.204 69.040 68.868 -0.053 0.000 0.876 76 T HN 0.044 nan 8.240 nan 0.000 0.449 77 D N 0.626 120.953 120.400 -0.121 0.000 2.468 77 D HA 0.351 4.991 4.640 -0.000 0.000 0.272 77 D C 1.202 177.392 176.300 -0.184 0.000 1.221 77 D CA -0.304 53.608 54.000 -0.146 0.000 0.860 77 D CB 0.513 41.245 40.800 -0.113 0.000 1.190 77 D HN 0.199 nan 8.370 nan 0.000 0.509 78 G N 1.077 109.754 108.800 -0.204 0.000 2.440 78 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 78 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 78 G C 1.358 176.147 174.900 -0.185 0.000 1.154 78 G CA 1.487 46.466 45.100 -0.200 0.000 0.767 78 G HN 0.467 nan 8.290 nan 0.000 0.552 79 T N 1.745 116.152 114.554 -0.245 0.000 2.720 79 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 79 T C 2.768 177.406 174.700 -0.103 0.000 1.037 79 T CA 1.593 63.575 62.100 -0.198 0.000 1.144 79 T CB -0.387 68.310 68.868 -0.286 0.000 0.864 79 T HN 0.398 nan 8.240 nan 0.000 0.444 80 A N 1.724 124.482 122.820 -0.104 0.000 1.858 80 A HA 0.188 4.507 4.320 -0.000 0.000 0.216 80 A C 2.740 180.330 177.584 0.010 0.000 1.190 80 A CA 1.847 53.857 52.037 -0.044 0.000 0.617 80 A CB -1.309 17.659 19.000 -0.053 0.000 0.827 80 A HN 0.520 nan 8.150 nan 0.000 0.443 81 A N -0.560 122.239 122.820 -0.035 0.000 1.908 81 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 81 A C 2.209 179.930 177.584 0.229 0.000 1.181 81 A CA 2.072 54.136 52.037 0.045 0.000 0.627 81 A CB -0.948 17.845 19.000 -0.345 0.000 0.818 81 A HN 0.481 nan 8.150 nan 0.000 0.445 82 V N -0.459 119.511 119.914 0.093 0.000 2.453 82 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 82 V C 2.971 179.149 176.094 0.139 0.000 1.048 82 V CA 1.566 63.936 62.300 0.116 0.000 1.049 82 V CB -1.227 30.630 31.823 0.056 0.000 0.672 82 V HN 0.602 nan 8.190 nan 0.000 0.457 83 A N -0.437 122.437 122.820 0.090 0.000 1.933 83 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 83 A C 2.233 179.861 177.584 0.074 0.000 1.175 83 A CA 2.010 54.087 52.037 0.067 0.000 0.628 83 A CB -0.600 18.420 19.000 0.034 0.000 0.814 83 A HN 0.574 nan 8.150 nan 0.000 0.444 84 Q N -2.199 117.680 119.800 0.132 0.000 2.308 84 Q HA -0.209 4.130 4.340 -0.000 0.000 0.209 84 Q C 0.882 176.884 176.000 0.003 0.000 0.985 84 Q CA 1.680 57.547 55.803 0.108 0.000 0.881 84 Q CB -0.147 28.731 28.738 0.234 0.000 0.917 84 Q HN 0.814 nan 8.270 nan 0.000 0.443 85 Y N -1.949 118.238 120.300 -0.188 0.000 2.444 85 Y HA 0.290 4.840 4.550 -0.000 0.000 0.249 85 Y C 1.305 176.878 175.900 -0.545 0.000 1.134 85 Y CA 0.330 58.144 58.100 -0.477 0.000 1.261 85 Y CB 1.053 39.043 38.460 -0.783 0.000 1.143 85 Y HN 0.137 nan 8.280 nan 0.000 0.523 86 G N -0.077 108.663 108.800 -0.100 0.000 2.176 86 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 86 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 86 G C -0.017 174.951 174.900 0.112 0.000 1.024 86 G CA 0.234 45.323 45.100 -0.018 0.000 0.755 86 G HN 0.356 nan 8.290 nan 0.000 0.507 87 Y N -0.217 120.158 120.300 0.125 0.000 2.645 87 Y HA 0.476 5.026 4.550 -0.000 0.000 0.307 87 Y C 1.672 177.606 175.900 0.056 0.000 1.151 87 Y CA -1.076 57.080 58.100 0.094 0.000 1.291 87 Y CB -0.207 38.291 38.460 0.064 0.000 1.135 87 Y HN 0.311 nan 8.280 nan 0.000 0.523 88 L N -0.762 120.579 121.223 0.197 0.000 2.439 88 L HA 0.728 5.068 4.340 -0.000 0.000 0.259 88 L C 0.885 177.833 176.870 0.130 0.000 1.129 88 L CA -0.205 54.705 54.840 0.116 0.000 0.803 88 L CB 1.118 43.225 42.059 0.080 0.000 1.161 88 L HN 0.304 nan 8.230 nan 0.000 0.462 89 G N -0.347 108.507 108.800 0.089 0.000 2.489 89 G HA2 0.310 4.270 3.960 -0.000 0.000 0.305 89 G HA3 0.310 4.270 3.960 -0.000 0.000 0.305 89 G C -2.675 172.299 174.900 0.122 0.000 1.311 89 G CA -0.355 44.835 45.100 0.150 0.000 0.813 89 G HN 0.349 nan 8.290 nan 0.000 0.480 90 P HA -0.152 nan 4.420 nan 0.000 0.208 90 P C 0.455 177.737 177.300 -0.030 0.000 1.180 90 P CA 1.273 64.484 63.100 0.186 0.000 0.935 90 P CB 0.145 32.092 31.700 0.411 0.000 0.785 91 Q N 0.304 119.991 119.800 -0.188 0.000 3.170 91 Q HA 0.376 4.715 4.340 -0.000 0.000 0.346 91 Q C 0.412 176.222 176.000 -0.316 0.000 1.333 91 Q CA 0.289 55.808 55.803 -0.473 0.000 0.958 91 Q CB -0.379 27.602 28.738 -1.263 0.000 1.600 91 Q HN 0.430 nan 8.270 nan 0.000 0.482 92 G N 0.287 108.988 108.800 -0.165 0.000 4.695 92 G HA2 0.085 4.045 3.960 -0.000 0.000 0.229 92 G HA3 0.085 4.045 3.960 -0.000 0.000 0.229 92 G C 0.166 175.035 174.900 -0.051 0.000 2.630 92 G CA -0.395 44.634 45.100 -0.118 0.000 0.626 92 G HN 0.233 nan 8.290 nan 0.000 0.234 93 E N -0.355 119.830 120.200 -0.025 0.000 2.364 93 E HA 0.150 4.500 4.350 -0.000 0.000 0.196 93 E C -0.367 176.258 176.600 0.043 0.000 0.990 93 E CA 0.027 56.437 56.400 0.017 0.000 0.886 93 E CB 0.824 30.545 29.700 0.034 0.000 0.866 93 E HN 0.403 nan 8.360 nan 0.000 0.493 94 Y N 1.451 121.695 120.300 -0.094 0.000 2.426 94 Y HA 0.264 4.814 4.550 -0.000 0.000 0.325 94 Y C -1.176 174.636 175.900 -0.147 0.000 0.989 94 Y CA -1.060 56.978 58.100 -0.103 0.000 1.284 94 Y CB 0.557 38.954 38.460 -0.106 0.000 1.104 94 Y HN -0.195 nan 8.280 nan 0.000 0.481 95 I N 6.743 127.162 120.570 -0.252 0.000 2.412 95 I HA 0.457 4.626 4.170 -0.000 0.000 0.296 95 I C -0.676 175.298 176.117 -0.238 0.000 0.987 95 I CA -1.054 60.126 61.300 -0.199 0.000 1.180 95 I CB 1.441 39.352 38.000 -0.148 0.000 1.340 95 I HN 0.264 nan 8.210 nan 0.000 0.455 96 V N 4.894 124.704 119.914 -0.174 0.000 2.577 96 V HA 0.660 4.780 4.120 -0.000 0.000 0.303 96 V C 0.110 176.178 176.094 -0.042 0.000 1.042 96 V CA -0.768 61.472 62.300 -0.101 0.000 0.872 96 V CB 1.813 33.614 31.823 -0.036 0.000 0.998 96 V HN 0.875 nan 8.190 nan 0.000 0.423 97 A N 4.677 127.466 122.820 -0.051 0.000 2.292 97 A HA 0.826 5.146 4.320 -0.000 0.000 0.319 97 A C -0.325 177.236 177.584 -0.038 0.000 1.206 97 A CA -0.524 51.487 52.037 -0.042 0.000 0.835 97 A CB 1.225 20.186 19.000 -0.065 0.000 1.164 97 A HN 1.345 nan 8.150 nan 0.000 0.505 98 V N 1.435 121.310 119.914 -0.065 0.000 2.398 98 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 98 V C -0.235 175.853 176.094 -0.010 0.000 1.026 98 V CA -0.680 61.569 62.300 -0.086 0.000 0.868 98 V CB 0.847 32.481 31.823 -0.316 0.000 0.982 98 V HN 0.998 nan 8.190 nan 0.000 0.443 99 E N 2.616 122.834 120.200 0.031 0.000 2.242 99 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 99 E C -1.271 175.374 176.600 0.074 0.000 1.002 99 E CA -0.819 55.618 56.400 0.062 0.000 0.841 99 E CB 1.580 31.321 29.700 0.068 0.000 1.109 99 E HN 0.642 nan 8.360 nan 0.000 0.394 100 D N 2.770 123.221 120.400 0.086 0.000 2.317 100 D HA 0.167 4.807 4.640 -0.000 0.000 0.234 100 D C -0.273 176.063 176.300 0.060 0.000 1.112 100 D CA -0.206 53.840 54.000 0.077 0.000 0.840 100 D CB 1.551 42.401 40.800 0.084 0.000 1.078 100 D HN 0.572 nan 8.370 nan 0.000 0.486 101 T N -0.910 113.673 114.554 0.047 0.000 2.897 101 T HA 0.389 4.739 4.350 -0.000 0.000 0.278 101 T C -1.658 173.054 174.700 0.020 0.000 0.981 101 T CA -1.497 60.621 62.100 0.031 0.000 0.973 101 T CB 1.616 70.502 68.868 0.029 0.000 1.092 101 T HN 0.025 nan 8.240 nan 0.000 0.543 102 P HA -0.024 nan 4.420 nan 0.000 0.228 102 P C 0.986 178.288 177.300 0.004 0.000 1.151 102 P CA 1.030 64.129 63.100 -0.001 0.000 0.770 102 P CB -0.243 31.451 31.700 -0.009 0.000 0.786 103 T N -3.909 110.651 114.554 0.010 0.000 3.200 103 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 103 T C -0.009 174.702 174.700 0.017 0.000 1.009 103 T CA -0.436 61.670 62.100 0.010 0.000 0.907 103 T CB -0.427 68.446 68.868 0.007 0.000 1.120 103 T HN -0.022 nan 8.240 nan 0.000 0.534 104 L N 0.719 121.958 121.223 0.026 0.000 2.482 104 L HA 0.783 5.123 4.340 -0.000 0.000 0.263 104 L C -1.902 174.997 176.870 0.049 0.000 0.957 104 L CA -0.888 53.975 54.840 0.038 0.000 0.836 104 L CB 2.325 44.412 42.059 0.047 0.000 1.324 104 L HN -0.003 nan 8.230 nan 0.000 0.406 105 K N 3.679 124.112 120.400 0.055 0.000 2.507 105 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 105 K C -1.489 175.165 176.600 0.090 0.000 0.943 105 K CA -0.488 55.839 56.287 0.067 0.000 0.808 105 K CB 1.357 33.890 32.500 0.054 0.000 1.142 105 K HN 0.488 nan 8.250 nan 0.000 0.426 106 N N 2.589 121.358 118.700 0.114 0.000 2.405 106 N HA 0.497 5.237 4.740 -0.000 0.000 0.299 106 N C -1.093 174.508 175.510 0.152 0.000 1.075 106 N CA -0.565 52.582 53.050 0.162 0.000 0.884 106 N CB 1.986 40.569 38.487 0.160 0.000 1.194 106 N HN 0.208 nan 8.380 nan 0.000 0.491 107 V N 2.024 122.045 119.914 0.180 0.000 2.876 107 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 107 V C -0.132 176.089 176.094 0.212 0.000 1.085 107 V CA -0.780 61.637 62.300 0.194 0.000 0.945 107 V CB 2.284 34.209 31.823 0.169 0.000 1.017 107 V HN 0.489 nan 8.190 nan 0.000 0.428 108 I N 2.804 123.537 120.570 0.272 0.000 2.530 108 I HA 0.809 4.979 4.170 -0.000 0.000 0.297 108 I C -0.833 175.510 176.117 0.377 0.000 1.011 108 I CA -0.809 60.661 61.300 0.284 0.000 1.107 108 I CB 2.084 40.262 38.000 0.296 0.000 1.285 108 I HN 0.317 nan 8.210 nan 0.000 0.436 109 V N 3.378 123.448 119.914 0.261 0.000 3.147 109 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 109 V C -1.214 174.964 176.094 0.140 0.000 1.209 109 V CA -0.764 61.606 62.300 0.118 0.000 1.023 109 V CB 2.202 34.004 31.823 -0.035 0.000 1.059 109 V HN 0.887 nan 8.190 nan 0.000 0.435 110 C N 2.140 121.476 119.300 0.061 0.000 2.978 110 C HA 0.445 4.905 4.460 -0.000 0.000 0.274 110 C C 1.735 176.752 174.990 0.045 0.000 1.087 110 C CA 0.242 59.330 59.018 0.117 0.000 1.453 110 C CB -0.255 27.619 27.740 0.224 0.000 1.838 110 C HN 1.110 nan 8.230 nan 0.000 0.470 111 S N 3.070 118.777 115.700 0.012 0.000 2.399 111 S HA -0.124 4.345 4.470 -0.000 0.000 0.231 111 S C 1.404 176.004 174.600 -0.001 0.000 1.022 111 S CA 1.190 59.383 58.200 -0.011 0.000 0.983 111 S CB -0.318 62.860 63.200 -0.036 0.000 0.803 111 S HN 0.795 nan 8.310 nan 0.000 0.480 112 L N 0.653 121.882 121.223 0.011 0.000 2.418 112 L HA 0.154 4.493 4.340 -0.000 0.000 0.218 112 L C 1.857 178.743 176.870 0.027 0.000 1.125 112 L CA 0.418 55.261 54.840 0.006 0.000 0.835 112 L CB -0.383 41.678 42.059 0.003 0.000 0.953 112 L HN 0.760 nan 8.230 nan 0.000 0.454 113 C N -4.687 114.647 119.300 0.055 0.000 3.495 113 C HA 0.407 4.866 4.460 -0.000 0.000 0.105 113 C C 0.945 176.008 174.990 0.122 0.000 2.738 113 C CA 0.313 59.378 59.018 0.078 0.000 0.845 113 C CB 0.916 28.689 27.740 0.055 0.000 1.780 113 C HN 0.185 nan 8.230 nan 0.000 0.599 114 S N -0.802 114.984 115.700 0.144 0.000 2.883 114 S HA 0.187 4.656 4.470 -0.000 0.000 0.227 114 S C -0.378 174.352 174.600 0.216 0.000 0.779 114 S CA 0.182 58.529 58.200 0.243 0.000 1.232 114 S CB -1.363 61.957 63.200 0.200 0.000 1.314 114 S HN 1.002 nan 8.310 nan 0.000 0.554 115 C N 3.089 122.465 119.300 0.127 0.000 2.531 115 C HA 0.553 5.013 4.460 -0.000 0.000 0.401 115 C C 1.099 176.104 174.990 0.025 0.000 1.473 115 C CA 0.506 59.528 59.018 0.005 0.000 1.472 115 C CB -1.665 26.069 27.740 -0.010 0.000 2.429 115 C HN 0.705 nan 8.230 nan 0.000 0.620 116 T N 1.489 115.975 114.554 -0.114 0.000 2.896 116 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 116 T C -0.270 174.323 174.700 -0.178 0.000 1.108 116 T CA -0.339 61.688 62.100 -0.122 0.000 1.004 116 T CB 1.354 70.091 68.868 -0.219 0.000 1.159 116 T HN 0.846 nan 8.240 nan 0.000 0.499 117 A N 3.529 126.283 122.820 -0.111 0.000 2.906 117 A HA 0.317 4.637 4.320 -0.000 0.000 0.289 117 A C 1.176 178.731 177.584 -0.048 0.000 1.675 117 A CA -0.467 51.496 52.037 -0.124 0.000 1.372 117 A CB -0.929 18.015 19.000 -0.093 0.000 1.091 117 A HN 0.854 nan 8.150 nan 0.000 0.579 118 W N 2.650 123.780 121.300 -0.284 0.000 2.301 118 W HA -0.185 4.475 4.660 -0.000 0.000 0.325 118 W C -0.471 175.675 176.519 -0.622 0.000 1.250 118 W CA 2.332 59.427 57.345 -0.417 0.000 1.261 118 W CB -1.898 27.275 29.460 -0.480 0.000 1.157 118 W HN 0.571 nan 8.180 nan 0.000 0.473 119 P HA -0.171 nan 4.420 nan 0.000 0.218 119 P C 1.583 178.775 177.300 -0.181 0.000 1.148 119 P CA 2.710 65.549 63.100 -0.435 0.000 0.822 119 P CB -0.358 31.195 31.700 -0.245 0.000 0.784 120 I N -4.531 115.954 120.570 -0.142 0.000 2.810 120 I HA 0.016 4.186 4.170 -0.000 0.000 0.262 120 I C 2.442 178.494 176.117 -0.108 0.000 1.131 120 I CA 0.561 61.780 61.300 -0.134 0.000 1.453 120 I CB -0.884 37.058 38.000 -0.096 0.000 1.161 120 I HN -0.208 nan 8.210 nan 0.000 0.444 121 L N 1.305 122.481 121.223 -0.078 0.000 2.253 121 L HA 0.492 4.832 4.340 -0.000 0.000 0.205 121 L C 1.188 178.026 176.870 -0.054 0.000 1.078 121 L CA 0.684 55.485 54.840 -0.065 0.000 0.805 121 L CB -0.698 41.316 42.059 -0.075 0.000 0.963 121 L HN 0.576 nan 8.230 nan 0.000 0.459 122 G N 0.148 108.929 108.800 -0.030 0.000 2.462 122 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.685 122 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.685 122 G C -0.876 173.971 174.900 -0.087 0.000 1.295 122 G CA -0.992 44.102 45.100 -0.011 0.000 0.941 122 G HN -0.032 nan 8.290 nan 0.000 0.554 123 L N 2.251 123.348 121.223 -0.210 0.000 2.485 123 L HA 0.272 4.611 4.340 -0.000 0.000 0.275 123 L C -1.082 175.622 176.870 -0.277 0.000 1.207 123 L CA -1.151 53.431 54.840 -0.429 0.000 0.855 123 L CB 0.548 42.275 42.059 -0.553 0.000 1.114 123 L HN 0.480 nan 8.230 nan 0.000 0.485 124 P HA 0.087 nan 4.420 nan 0.000 0.264 124 P C -2.539 174.569 177.300 -0.319 0.000 1.193 124 P CA -0.972 61.923 63.100 -0.342 0.000 0.763 124 P CB 0.120 31.679 31.700 -0.235 0.000 0.810 125 P HA 0.058 nan 4.420 nan 0.000 0.276 125 P C 0.926 178.004 177.300 -0.370 0.000 1.244 125 P CA -0.095 62.778 63.100 -0.377 0.000 0.801 125 P CB 0.395 31.823 31.700 -0.454 0.000 1.006 126 T N 0.108 114.558 114.554 -0.174 0.000 2.685 126 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 126 T C 1.546 176.227 174.700 -0.032 0.000 1.034 126 T CA 1.818 63.872 62.100 -0.077 0.000 1.149 126 T CB -0.758 68.109 68.868 -0.003 0.000 0.860 126 T HN 0.656 nan 8.240 nan 0.000 0.449 127 W N 0.354 121.646 121.300 -0.013 0.000 2.467 127 W HA -0.015 4.645 4.660 -0.000 0.000 0.275 127 W C 1.924 178.396 176.519 -0.078 0.000 1.239 127 W CA 0.173 57.499 57.345 -0.031 0.000 1.266 127 W CB -1.040 28.391 29.460 -0.049 0.000 1.112 127 W HN 0.247 nan 8.180 nan 0.000 0.576 128 Y N 3.793 123.532 120.300 -0.936 0.000 2.314 128 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 128 Y C 2.276 178.022 175.900 -0.257 0.000 1.129 128 Y CA 2.579 60.121 58.100 -0.930 0.000 1.201 128 Y CB -0.164 37.620 38.460 -1.127 0.000 0.999 128 Y HN -0.011 nan 8.280 nan 0.000 0.541 129 K N 0.197 120.596 120.400 -0.000 0.000 2.397 129 K HA 0.221 4.541 4.320 -0.000 0.000 0.202 129 K C 0.371 177.034 176.600 0.105 0.000 1.022 129 K CA 0.298 56.636 56.287 0.086 0.000 1.141 129 K CB 0.018 32.566 32.500 0.080 0.000 0.857 129 K HN 0.155 nan 8.250 nan 0.000 0.514 130 S N 0.089 115.859 115.700 0.117 0.000 2.584 130 S HA 0.170 4.640 4.470 -0.000 0.000 0.273 130 S C 0.784 175.556 174.600 0.287 0.000 1.311 130 S CA -0.790 57.486 58.200 0.127 0.000 1.034 130 S CB 0.224 63.510 63.200 0.143 0.000 0.939 130 S HN 0.086 nan 8.310 nan 0.000 0.513 131 F N 2.014 122.006 119.950 0.070 0.000 2.161 131 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 131 F C 2.544 178.379 175.800 0.058 0.000 1.089 131 F CA 1.377 59.407 58.000 0.051 0.000 1.282 131 F CB -1.127 37.894 39.000 0.035 0.000 1.010 131 F HN 0.740 nan 8.300 nan 0.000 0.485 132 E N -0.597 119.768 120.200 0.276 0.000 2.106 132 E HA -0.267 4.082 4.350 -0.000 0.000 0.192 132 E C 2.209 178.913 176.600 0.175 0.000 0.984 132 E CA 1.252 57.763 56.400 0.185 0.000 0.806 132 E CB -1.466 28.326 29.700 0.152 0.000 0.750 132 E HN 0.478 nan 8.360 nan 0.000 0.458 133 Y N 2.222 122.588 120.300 0.110 0.000 2.184 133 Y HA -0.037 4.512 4.550 -0.000 0.000 0.290 133 Y C 2.532 178.440 175.900 0.013 0.000 1.129 133 Y CA 1.645 59.796 58.100 0.085 0.000 1.144 133 Y CB -0.020 38.529 38.460 0.148 0.000 0.995 133 Y HN -0.140 nan 8.280 nan 0.000 0.513 134 R N -0.204 120.372 120.500 0.126 0.000 2.091 134 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 134 R C 2.421 178.681 176.300 -0.066 0.000 1.136 134 R CA 1.428 57.532 56.100 0.007 0.000 0.959 134 R CB -0.552 29.793 30.300 0.076 0.000 0.856 134 R HN 0.439 nan 8.270 nan 0.000 0.437 135 A N 0.753 123.556 122.820 -0.030 0.000 1.903 135 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 135 A C 2.027 179.564 177.584 -0.078 0.000 1.185 135 A CA 0.708 52.714 52.037 -0.052 0.000 0.628 135 A CB -0.093 18.893 19.000 -0.024 0.000 0.830 135 A HN 0.148 nan 8.150 nan 0.000 0.446 136 R N -0.925 119.525 120.500 -0.083 0.000 2.066 136 R HA -0.000 4.340 4.340 -0.000 0.000 0.224 136 R C 1.995 178.201 176.300 -0.157 0.000 1.122 136 R CA 1.122 57.164 56.100 -0.096 0.000 0.974 136 R CB -0.950 29.319 30.300 -0.051 0.000 0.871 136 R HN 0.325 nan 8.270 nan 0.000 0.435 137 V N 1.609 121.349 119.914 -0.290 0.000 2.546 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.254 137 V C 2.092 178.057 176.094 -0.215 0.000 1.076 137 V CA 1.619 63.720 62.300 -0.332 0.000 1.087 137 V CB -0.115 31.285 31.823 -0.705 0.000 0.674 137 V HN 0.107 nan 8.190 nan 0.000 0.470 138 V N -0.325 119.477 119.914 -0.186 0.000 2.453 138 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 138 V C 2.477 178.512 176.094 -0.098 0.000 1.048 138 V CA 2.408 64.631 62.300 -0.129 0.000 1.049 138 V CB -0.728 31.029 31.823 -0.110 0.000 0.672 138 V HN 0.529 nan 8.190 nan 0.000 0.457 139 R N 0.723 121.169 120.500 -0.090 0.000 2.090 139 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 139 R C 0.893 177.157 176.300 -0.060 0.000 1.100 139 R CA 0.917 56.976 56.100 -0.068 0.000 0.991 139 R CB 0.364 30.629 30.300 -0.058 0.000 0.893 139 R HN 0.701 nan 8.270 nan 0.000 0.443 140 E N -0.571 119.590 120.200 -0.065 0.000 3.374 140 E HA 0.224 4.573 4.350 -0.000 0.000 0.223 140 E C -2.540 174.027 176.600 -0.054 0.000 1.210 140 E CA -1.910 54.460 56.400 -0.051 0.000 0.987 140 E CB 1.784 31.461 29.700 -0.039 0.000 1.322 140 E HN 0.091 nan 8.360 nan 0.000 0.404 141 P HA -0.176 nan 4.420 nan 0.000 0.214 141 P C 1.438 178.726 177.300 -0.019 0.000 1.163 141 P CA 0.971 64.044 63.100 -0.044 0.000 0.883 141 P CB 0.185 31.864 31.700 -0.036 0.000 0.788 142 R N -0.099 120.391 120.500 -0.016 0.000 2.091 142 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 142 R C 2.219 178.514 176.300 -0.008 0.000 1.136 142 R CA 1.788 57.883 56.100 -0.008 0.000 0.959 142 R CB -0.342 29.952 30.300 -0.009 0.000 0.856 142 R HN -0.060 nan 8.270 nan 0.000 0.437 143 K N 0.007 120.399 120.400 -0.013 0.000 2.025 143 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 143 K C 1.785 178.380 176.600 -0.008 0.000 1.049 143 K CA 1.614 57.894 56.287 -0.012 0.000 0.933 143 K CB -0.392 32.099 32.500 -0.015 0.000 0.714 143 K HN 0.034 nan 8.250 nan 0.000 0.438 144 V N 1.337 121.246 119.914 -0.009 0.000 2.295 144 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 144 V C 2.374 178.476 176.094 0.013 0.000 1.049 144 V CA 1.785 64.088 62.300 0.005 0.000 1.024 144 V CB -0.461 31.359 31.823 -0.005 0.000 0.648 144 V HN 0.295 nan 8.190 nan 0.000 0.447 145 L N 0.765 121.998 121.223 0.016 0.000 2.046 145 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 145 L C 2.810 179.677 176.870 -0.005 0.000 1.077 145 L CA 2.060 56.910 54.840 0.016 0.000 0.747 145 L CB -0.990 41.085 42.059 0.028 0.000 0.896 145 L HN 0.601 nan 8.230 nan 0.000 0.432 146 S N -0.174 115.522 115.700 -0.005 0.000 2.359 146 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 146 S C 1.673 176.263 174.600 -0.017 0.000 1.035 146 S CA 1.360 59.553 58.200 -0.010 0.000 1.018 146 S CB -0.514 62.681 63.200 -0.008 0.000 0.876 146 S HN 0.481 nan 8.310 nan 0.000 0.448 147 E N 1.065 121.255 120.200 -0.017 0.000 2.110 147 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 147 E C 2.119 178.693 176.600 -0.043 0.000 0.988 147 E CA 1.387 57.774 56.400 -0.023 0.000 0.804 147 E CB -0.341 29.350 29.700 -0.015 0.000 0.745 147 E HN 0.574 nan 8.360 nan 0.000 0.458 148 M N -1.093 118.473 119.600 -0.057 0.000 2.394 148 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 148 M C 1.286 177.535 176.300 -0.085 0.000 1.073 148 M CA 1.256 56.493 55.300 -0.105 0.000 1.111 148 M CB 0.505 33.016 32.600 -0.149 0.000 1.401 148 M HN 0.383 nan 8.290 nan 0.000 0.448 149 G N -0.338 108.432 108.800 -0.051 0.000 2.227 149 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.168 149 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.168 149 G C 0.029 174.916 174.900 -0.023 0.000 1.006 149 G CA -0.344 44.734 45.100 -0.037 0.000 0.684 149 G HN 0.339 nan 8.290 nan 0.000 0.489 150 T N 1.934 116.477 114.554 -0.018 0.000 2.788 150 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 150 T C -0.427 174.273 174.700 0.000 0.000 1.009 150 T CA -0.343 61.755 62.100 -0.003 0.000 0.949 150 T CB 1.653 70.526 68.868 0.008 0.000 0.946 150 T HN 0.276 nan 8.240 nan 0.000 0.453 151 E N 3.205 123.404 120.200 -0.001 0.000 2.115 151 E HA 0.287 4.636 4.350 -0.000 0.000 0.282 151 E C -0.335 176.267 176.600 0.002 0.000 0.987 151 E CA -0.679 55.720 56.400 -0.001 0.000 0.797 151 E CB 0.986 30.684 29.700 -0.004 0.000 1.086 151 E HN 0.378 nan 8.360 nan 0.000 0.397 152 I N 2.777 123.350 120.570 0.004 0.000 2.321 152 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 152 I C 0.786 176.904 176.117 0.002 0.000 0.998 152 I CA -0.689 60.615 61.300 0.006 0.000 1.227 152 I CB 0.707 38.714 38.000 0.012 0.000 1.368 152 I HN 0.476 nan 8.210 nan 0.000 0.466 153 A N 4.803 127.623 122.820 0.000 0.000 2.492 153 A HA 0.188 4.508 4.320 -0.000 0.000 0.236 153 A C 1.404 178.986 177.584 -0.002 0.000 1.078 153 A CA 0.408 52.443 52.037 -0.002 0.000 0.773 153 A CB 0.131 19.129 19.000 -0.004 0.000 1.023 153 A HN 0.865 nan 8.150 nan 0.000 0.504 154 S N 0.398 116.095 115.700 -0.004 0.000 2.442 154 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 154 S C 1.029 175.626 174.600 -0.004 0.000 1.007 154 S CA 1.286 59.483 58.200 -0.005 0.000 0.965 154 S CB -0.353 62.844 63.200 -0.006 0.000 0.773 154 S HN 0.866 nan 8.310 nan 0.000 0.504 155 D N 0.732 121.130 120.400 -0.004 0.000 2.328 155 D HA 0.087 4.726 4.640 -0.000 0.000 0.226 155 D C 0.239 176.538 176.300 -0.001 0.000 1.066 155 D CA -0.074 53.924 54.000 -0.003 0.000 0.861 155 D CB -0.076 40.722 40.800 -0.004 0.000 0.912 155 D HN 0.416 nan 8.370 nan 0.000 0.521 156 I N 1.590 122.160 120.570 0.000 0.000 2.339 156 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 156 I C 0.342 176.462 176.117 0.005 0.000 0.994 156 I CA -0.826 60.477 61.300 0.005 0.000 1.191 156 I CB 1.866 39.870 38.000 0.008 0.000 1.343 156 I HN -0.077 nan 8.210 nan 0.000 0.458 157 E N 7.474 127.677 120.200 0.006 0.000 2.344 157 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 157 E C -0.976 175.629 176.600 0.008 0.000 1.021 157 E CA -0.324 56.077 56.400 0.002 0.000 0.887 157 E CB 0.914 30.614 29.700 0.000 0.000 0.997 157 E HN 0.489 nan 8.360 nan 0.000 0.429 158 I N 5.312 125.882 120.570 0.000 0.000 2.339 158 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 158 I C 0.063 176.173 176.117 -0.013 0.000 0.994 158 I CA -0.581 60.722 61.300 0.006 0.000 1.191 158 I CB 1.263 39.264 38.000 0.001 0.000 1.343 158 I HN 0.401 nan 8.210 nan 0.000 0.458 159 R N 5.258 125.759 120.500 0.002 0.000 2.343 159 R HA 0.599 4.939 4.340 -0.000 0.000 0.320 159 R C -1.131 175.146 176.300 -0.039 0.000 0.956 159 R CA -0.716 55.349 56.100 -0.058 0.000 0.836 159 R CB 2.394 32.662 30.300 -0.054 0.000 1.151 159 R HN 0.325 nan 8.270 nan 0.000 0.450 160 V N 4.705 124.548 119.914 -0.120 0.000 2.370 160 V HA 0.264 4.384 4.120 -0.000 0.000 0.283 160 V C -0.865 175.119 176.094 -0.184 0.000 1.023 160 V CA -0.627 61.631 62.300 -0.069 0.000 0.857 160 V CB 0.960 32.737 31.823 -0.076 0.000 0.985 160 V HN 0.589 nan 8.190 nan 0.000 0.443 161 Y N 2.552 122.752 120.300 -0.166 0.000 2.341 161 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 161 Y C 0.294 176.093 175.900 -0.167 0.000 0.997 161 Y CA -0.696 57.225 58.100 -0.299 0.000 1.149 161 Y CB 1.187 39.201 38.460 -0.743 0.000 1.171 161 Y HN 0.572 nan 8.280 nan 0.000 0.494 162 D N 2.591 123.002 120.400 0.018 0.000 2.373 162 D HA 0.122 4.762 4.640 -0.000 0.000 0.227 162 D C -0.483 175.927 176.300 0.183 0.000 1.091 162 D CA -0.461 53.584 54.000 0.075 0.000 0.840 162 D CB 0.705 41.515 40.800 0.016 0.000 1.060 162 D HN 0.523 nan 8.370 nan 0.000 0.502 163 T N 1.543 116.252 114.554 0.259 0.000 2.933 163 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 163 T C 1.375 176.167 174.700 0.153 0.000 0.925 163 T CA -0.302 61.978 62.100 0.301 0.000 1.156 163 T CB 0.086 69.122 68.868 0.280 0.000 0.916 163 T HN 0.389 nan 8.240 nan 0.000 0.601 164 T N 0.942 115.571 114.554 0.124 0.000 3.045 164 T HA 0.454 4.804 4.350 -0.000 0.000 0.239 164 T C 1.533 176.246 174.700 0.021 0.000 1.008 164 T CA 0.208 62.343 62.100 0.057 0.000 1.143 164 T CB -0.116 68.778 68.868 0.044 0.000 0.894 164 T HN 0.676 nan 8.240 nan 0.000 0.451 165 A N 1.575 124.402 122.820 0.013 0.000 3.176 165 A HA 0.593 4.913 4.320 -0.000 0.000 0.182 165 A C 1.565 179.109 177.584 -0.066 0.000 2.036 165 A CA -0.008 52.008 52.037 -0.035 0.000 0.938 165 A CB -0.227 18.741 19.000 -0.054 0.000 1.909 165 A HN 0.253 nan 8.150 nan 0.000 0.760 166 E N -0.631 119.503 120.200 -0.110 0.000 2.442 166 E HA 0.116 4.465 4.350 -0.000 0.000 0.195 166 E C -0.075 176.439 176.600 -0.144 0.000 1.030 166 E CA 0.244 56.568 56.400 -0.127 0.000 0.869 166 E CB -0.219 29.401 29.700 -0.133 0.000 0.857 166 E HN 0.555 nan 8.360 nan 0.000 0.505 167 T N 2.110 116.552 114.554 -0.186 0.000 2.888 167 T HA 0.218 4.567 4.350 -0.000 0.000 0.301 167 T C 0.054 174.544 174.700 -0.351 0.000 1.001 167 T CA -0.123 61.836 62.100 -0.234 0.000 1.147 167 T CB 0.541 69.216 68.868 -0.323 0.000 0.931 167 T HN -0.095 nan 8.240 nan 0.000 0.541 168 R N 2.664 122.974 120.500 -0.318 0.000 2.387 168 R HA 0.370 4.710 4.340 -0.000 0.000 0.314 168 R C -0.907 175.193 176.300 -0.334 0.000 0.958 168 R CA -0.559 55.381 56.100 -0.267 0.000 0.846 168 R CB 0.994 31.194 30.300 -0.168 0.000 1.147 168 R HN 0.609 nan 8.270 nan 0.000 0.447 169 Y N 1.759 122.043 120.300 -0.027 0.000 2.432 169 Y HA 0.546 5.096 4.550 -0.000 0.000 0.322 169 Y C 0.915 176.773 175.900 -0.069 0.000 1.246 169 Y CA -0.648 57.410 58.100 -0.070 0.000 1.268 169 Y CB 1.364 39.761 38.460 -0.105 0.000 1.276 169 Y HN 0.295 nan 8.280 nan 0.000 0.499 170 M N 1.427 121.085 119.600 0.097 0.000 2.365 170 M HA 0.532 5.012 4.480 -0.000 0.000 0.287 170 M C -2.429 173.880 176.300 0.015 0.000 1.154 170 M CA -0.746 54.573 55.300 0.031 0.000 0.941 170 M CB 1.683 34.274 32.600 -0.015 0.000 1.704 170 M HN 0.431 nan 8.290 nan 0.000 0.479 171 V N 4.838 124.767 119.914 0.024 0.000 2.472 171 V HA 0.415 4.534 4.120 -0.000 0.000 0.290 171 V C -0.272 175.845 176.094 0.039 0.000 1.037 171 V CA -0.674 61.642 62.300 0.028 0.000 0.908 171 V CB 1.640 33.500 31.823 0.061 0.000 0.985 171 V HN 0.818 nan 8.190 nan 0.000 0.454 172 L N 7.544 128.798 121.223 0.052 0.000 2.314 172 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 172 L C -2.237 174.742 176.870 0.181 0.000 1.068 172 L CA -1.666 53.228 54.840 0.090 0.000 0.894 172 L CB 1.465 43.571 42.059 0.078 0.000 1.275 172 L HN 0.497 nan 8.230 nan 0.000 0.432 173 P HA -0.037 nan 4.420 nan 0.000 0.271 173 P C -0.761 176.737 177.300 0.329 0.000 1.238 173 P CA -0.141 63.123 63.100 0.273 0.000 0.794 173 P CB 0.429 32.319 31.700 0.317 0.000 0.959 174 Q N 0.943 120.835 119.800 0.154 0.000 2.340 174 Q HA 0.145 4.485 4.340 -0.000 0.000 0.249 174 Q C 0.221 176.088 176.000 -0.220 0.000 0.957 174 Q CA -0.044 55.759 55.803 0.000 0.000 0.882 174 Q CB 0.671 29.389 28.738 -0.034 0.000 1.235 174 Q HN 0.318 nan 8.270 nan 0.000 0.439 175 R N 3.914 124.086 120.500 -0.546 0.000 2.248 175 R HA 0.201 4.541 4.340 -0.000 0.000 0.328 175 R C -1.977 173.975 176.300 -0.580 0.000 1.067 175 R CA -1.276 54.196 56.100 -1.047 0.000 0.924 175 R CB 0.381 29.995 30.300 -1.142 0.000 1.013 175 R HN 0.313 nan 8.270 nan 0.000 0.454 176 P HA -0.009 nan 4.420 nan 0.000 0.266 176 P C 0.108 177.204 177.300 -0.341 0.000 1.215 176 P CA 0.130 63.033 63.100 -0.329 0.000 0.763 176 P CB 1.378 32.916 31.700 -0.270 0.000 0.806 177 A N 4.548 127.217 122.820 -0.252 0.000 2.042 177 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 177 A C 2.287 179.723 177.584 -0.247 0.000 1.167 177 A CA 2.017 53.922 52.037 -0.220 0.000 0.649 177 A CB -1.527 17.383 19.000 -0.151 0.000 0.809 177 A HN 0.633 nan 8.150 nan 0.000 0.457 178 G N -0.498 108.136 108.800 -0.278 0.000 2.498 178 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 178 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 178 G C 1.053 175.644 174.900 -0.515 0.000 1.119 178 G CA 1.285 46.200 45.100 -0.309 0.000 0.766 178 G HN 0.803 nan 8.290 nan 0.000 0.552 179 T N 0.462 114.604 114.554 -0.686 0.000 3.688 179 T HA 0.393 4.743 4.350 -0.000 0.000 0.307 179 T C 0.138 174.551 174.700 -0.478 0.000 1.382 179 T CA -0.569 60.913 62.100 -1.029 0.000 1.136 179 T CB -0.048 68.268 68.868 -0.919 0.000 1.207 179 T HN 0.541 nan 8.240 nan 0.000 0.854 180 E N 1.626 121.657 120.200 -0.282 0.000 1.932 180 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 180 E C 1.067 177.726 176.600 0.099 0.000 1.159 180 E CA -0.877 55.489 56.400 -0.057 0.000 0.905 180 E CB -0.371 29.321 29.700 -0.014 0.000 1.059 180 E HN 0.662 nan 8.360 nan 0.000 0.400 181 G N 2.724 111.584 108.800 0.101 0.000 2.246 181 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 181 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 181 G C -0.560 174.534 174.900 0.323 0.000 1.055 181 G CA -0.343 44.862 45.100 0.175 0.000 0.851 181 G HN 0.461 nan 8.290 nan 0.000 0.500 182 W N 0.832 122.158 121.300 0.042 0.000 2.161 182 W HA 0.614 5.274 4.660 -0.000 0.000 0.344 182 W C 1.255 177.813 176.519 0.066 0.000 1.262 182 W CA -0.490 56.887 57.345 0.053 0.000 1.270 182 W CB 0.822 30.321 29.460 0.066 0.000 1.126 182 W HN 0.640 nan 8.180 nan 0.000 0.598 183 S N 0.947 116.760 115.700 0.188 0.000 2.610 183 S HA 0.114 4.584 4.470 -0.000 0.000 0.273 183 S C 0.810 175.504 174.600 0.157 0.000 1.274 183 S CA -0.428 57.846 58.200 0.123 0.000 1.023 183 S CB 1.331 64.550 63.200 0.032 0.000 0.962 183 S HN 0.590 nan 8.310 nan 0.000 0.523 184 Q N 0.706 120.583 119.800 0.128 0.000 2.133 184 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 184 Q C 2.044 178.104 176.000 0.099 0.000 0.991 184 Q CA 2.201 58.077 55.803 0.121 0.000 0.867 184 Q CB -0.281 28.502 28.738 0.075 0.000 0.911 184 Q HN 0.978 nan 8.270 nan 0.000 0.417 185 E N 0.615 120.852 120.200 0.063 0.000 2.058 185 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 185 E C 1.937 178.565 176.600 0.046 0.000 0.997 185 E CA 1.365 57.787 56.400 0.037 0.000 0.801 185 E CB 0.092 29.795 29.700 0.005 0.000 0.746 185 E HN 0.405 nan 8.360 nan 0.000 0.450 186 Q N 0.112 119.937 119.800 0.041 0.000 2.046 186 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 186 Q C 2.504 178.654 176.000 0.250 0.000 0.975 186 Q CA 1.284 57.104 55.803 0.028 0.000 0.836 186 Q CB -0.075 28.539 28.738 -0.206 0.000 0.896 186 Q HN 0.371 nan 8.270 nan 0.000 0.428 187 L N 0.724 122.163 121.223 0.361 0.000 2.187 187 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 187 L C 2.382 179.415 176.870 0.271 0.000 1.100 187 L CA 1.129 56.242 54.840 0.454 0.000 0.765 187 L CB -0.459 41.899 42.059 0.499 0.000 0.904 187 L HN 0.323 nan 8.230 nan 0.000 0.437 188 Q N 0.052 119.941 119.800 0.147 0.000 2.170 188 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 188 Q C 1.973 178.022 176.000 0.082 0.000 0.976 188 Q CA 1.532 57.374 55.803 0.065 0.000 0.858 188 Q CB -0.048 28.714 28.738 0.040 0.000 0.907 188 Q HN 0.613 nan 8.270 nan 0.000 0.433 189 E N -0.035 120.235 120.200 0.116 0.000 2.208 189 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 189 E C 1.583 178.268 176.600 0.141 0.000 0.988 189 E CA 0.474 56.939 56.400 0.107 0.000 0.828 189 E CB 0.089 29.846 29.700 0.094 0.000 0.763 189 E HN 0.233 nan 8.360 nan 0.000 0.478 190 I N 0.813 121.509 120.570 0.210 0.000 2.286 190 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 190 I C 0.821 177.051 176.117 0.187 0.000 1.104 190 I CA 0.686 62.122 61.300 0.227 0.000 1.397 190 I CB -0.010 38.180 38.000 0.316 0.000 1.072 190 I HN -0.160 nan 8.210 nan 0.000 0.417 191 V N 2.900 122.911 119.914 0.161 0.000 2.377 191 V HA 0.059 4.179 4.120 -0.000 0.000 0.254 191 V C 0.460 176.592 176.094 0.064 0.000 1.060 191 V CA 0.005 62.363 62.300 0.097 0.000 1.068 191 V CB -1.172 30.630 31.823 -0.036 0.000 1.113 191 V HN 0.262 nan 8.190 nan 0.000 0.484 192 T N 3.609 118.211 114.554 0.080 0.000 2.881 192 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 192 T C 1.311 176.048 174.700 0.062 0.000 0.982 192 T CA -0.657 61.482 62.100 0.066 0.000 0.989 192 T CB 1.557 70.470 68.868 0.074 0.000 1.058 192 T HN 0.653 nan 8.240 nan 0.000 0.529 193 K N 0.437 120.873 120.400 0.059 0.000 2.044 193 K HA -0.223 4.096 4.320 -0.000 0.000 0.210 193 K C 1.292 177.954 176.600 0.103 0.000 1.049 193 K CA 1.946 58.269 56.287 0.060 0.000 0.927 193 K CB -0.170 32.366 32.500 0.059 0.000 0.713 193 K HN 0.448 nan 8.250 nan 0.000 0.443 194 D N 0.304 120.789 120.400 0.142 0.000 2.218 194 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 194 D C 1.937 178.330 176.300 0.155 0.000 0.976 194 D CA 0.970 55.085 54.000 0.191 0.000 0.853 194 D CB -0.351 40.542 40.800 0.156 0.000 0.939 194 D HN 0.344 nan 8.370 nan 0.000 0.481 195 C N 0.286 119.658 119.300 0.119 0.000 2.440 195 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 195 C C 2.859 177.914 174.990 0.109 0.000 1.295 195 C CA 0.038 59.126 59.018 0.117 0.000 1.738 195 C CB -1.045 26.766 27.740 0.118 0.000 1.987 195 C HN 0.339 nan 8.230 nan 0.000 0.492 196 L N 0.493 121.766 121.223 0.084 0.000 2.141 196 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 196 L C 2.291 179.212 176.870 0.085 0.000 1.094 196 L CA 1.414 56.288 54.840 0.058 0.000 0.763 196 L CB -0.419 41.651 42.059 0.018 0.000 0.908 196 L HN 0.349 nan 8.230 nan 0.000 0.437 197 I N -0.614 120.032 120.570 0.127 0.000 2.928 197 I HA -0.034 4.135 4.170 -0.000 0.000 0.266 197 I C 1.585 177.843 176.117 0.235 0.000 1.234 197 I CA 0.848 62.263 61.300 0.192 0.000 1.483 197 I CB -0.391 37.768 38.000 0.265 0.000 1.097 197 I HN 0.484 nan 8.210 nan 0.000 0.455 198 G N 0.681 109.597 108.800 0.193 0.000 2.141 198 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.231 198 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.231 198 G C 0.709 175.723 174.900 0.191 0.000 0.984 198 G CA 0.282 45.488 45.100 0.177 0.000 0.660 198 G HN 0.196 nan 8.290 nan 0.000 0.525 199 V N -0.262 119.782 119.914 0.215 0.000 3.174 199 V HA 0.596 4.716 4.120 -0.000 0.000 0.254 199 V C 1.567 177.716 176.094 0.091 0.000 1.120 199 V CA 2.009 64.415 62.300 0.176 0.000 1.114 199 V CB 0.404 32.349 31.823 0.204 0.000 0.756 199 V HN 1.222 nan 8.190 nan 0.000 0.467 200 A N -0.436 122.441 122.820 0.096 0.000 2.430 200 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 200 A C -0.954 176.677 177.584 0.078 0.000 1.124 200 A CA -0.554 51.522 52.037 0.066 0.000 0.766 200 A CB 1.463 20.498 19.000 0.058 0.000 1.328 200 A HN 0.161 nan 8.150 nan 0.000 0.424 201 I N 2.150 122.757 120.570 0.061 0.000 2.404 201 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 201 I C -2.066 174.092 176.117 0.068 0.000 0.992 201 I CA -2.147 59.191 61.300 0.064 0.000 1.149 201 I CB 2.216 40.239 38.000 0.038 0.000 1.315 201 I HN 0.474 nan 8.210 nan 0.000 0.446 202 P HA 0.029 nan 4.420 nan 0.000 0.267 202 P C -1.489 175.841 177.300 0.049 0.000 1.209 202 P CA 0.014 63.182 63.100 0.112 0.000 0.763 202 P CB 0.523 32.349 31.700 0.210 0.000 0.816 203 Q N 1.574 121.404 119.800 0.050 0.000 2.394 203 Q HA 0.493 4.833 4.340 -0.000 0.000 0.273 203 Q C -0.409 175.611 176.000 0.033 0.000 1.089 203 Q CA -1.345 54.468 55.803 0.017 0.000 0.812 203 Q CB 1.969 30.717 28.738 0.018 0.000 1.353 203 Q HN 0.293 nan 8.270 nan 0.000 0.438 204 V N -0.928 118.982 119.914 -0.007 0.000 2.415 204 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 204 V C -2.364 173.785 176.094 0.092 0.000 1.042 204 V CA -1.524 60.794 62.300 0.030 0.000 1.000 204 V CB -0.378 31.397 31.823 -0.080 0.000 1.015 204 V HN 0.621 nan 8.190 nan 0.000 0.478 205 P HA 0.180 nan 4.420 nan 0.000 0.263 205 P C 0.276 177.647 177.300 0.117 0.000 1.345 205 P CA 0.267 63.438 63.100 0.117 0.000 1.119 205 P CB -0.339 31.436 31.700 0.125 0.000 1.363 206 T N 1.064 115.669 114.554 0.086 0.000 3.945 206 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 206 T C 0.447 175.181 174.700 0.055 0.000 1.475 206 T CA -0.397 61.748 62.100 0.076 0.000 1.177 206 T CB -0.346 68.556 68.868 0.058 0.000 1.272 206 T HN -0.029 nan 8.240 nan 0.000 0.930 207 V N 0.000 119.947 119.914 0.055 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.324 62.300 0.039 0.000 1.235 207 V CB 0.000 31.845 31.823 0.036 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556