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 1g9m_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELELTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQKS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 0.000 176.612 176.600 0.021 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 L N 2.145 123.383 121.223 0.025 0.000 2.433 2 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 2 L C 0.301 177.188 176.870 0.028 0.000 1.128 2 L CA 0.702 55.559 54.840 0.029 0.000 0.875 2 L CB 0.396 42.476 42.059 0.034 0.000 1.171 2 L HN 0.070 nan 8.230 nan 0.000 0.463 3 E N 4.435 124.655 120.200 0.033 0.000 2.199 3 E HA 0.344 4.693 4.350 -0.000 0.000 0.265 3 E C -1.440 175.187 176.600 0.046 0.000 0.882 3 E CA -0.774 55.650 56.400 0.039 0.000 0.759 3 E CB 1.334 31.059 29.700 0.041 0.000 1.148 3 E HN 0.276 nan 8.360 nan 0.000 0.412 4 L N 2.842 124.094 121.223 0.047 0.000 2.357 4 L HA 0.494 4.833 4.340 -0.000 0.000 0.273 4 L C 0.205 177.120 176.870 0.075 0.000 1.080 4 L CA -0.318 54.553 54.840 0.052 0.000 0.803 4 L CB 1.229 43.300 42.059 0.018 0.000 1.174 4 L HN 0.576 nan 8.230 nan 0.000 0.443 5 T N 1.850 116.454 114.554 0.084 0.000 3.011 5 T HA 0.372 4.722 4.350 -0.000 0.000 0.303 5 T C -0.407 174.361 174.700 0.114 0.000 0.997 5 T CA -0.670 61.487 62.100 0.095 0.000 1.007 5 T CB 1.712 70.629 68.868 0.083 0.000 1.017 5 T HN 0.413 nan 8.240 nan 0.000 0.443 6 Q N 1.845 121.720 119.800 0.126 0.000 2.331 6 Q HA 0.409 4.749 4.340 -0.000 0.000 0.257 6 Q C 0.758 176.836 176.000 0.131 0.000 0.957 6 Q CA -0.560 55.337 55.803 0.157 0.000 0.923 6 Q CB 1.420 30.266 28.738 0.181 0.000 1.212 6 Q HN 0.625 nan 8.270 nan 0.000 0.443 7 S N 3.288 119.067 115.700 0.132 0.000 2.378 7 S HA -0.066 4.403 4.470 -0.000 0.000 0.221 7 S C -1.356 173.297 174.600 0.089 0.000 1.037 7 S CA 0.926 59.186 58.200 0.101 0.000 1.069 7 S CB -0.981 62.276 63.200 0.095 0.000 1.006 7 S HN 0.669 nan 8.310 nan 0.000 0.423 8 P HA 0.279 nan 4.420 nan 0.000 0.269 8 P C 0.030 177.380 177.300 0.082 0.000 1.263 8 P CA 0.193 63.341 63.100 0.080 0.000 0.813 8 P CB 1.054 32.800 31.700 0.077 0.000 0.868 9 A N 4.178 127.039 122.820 0.068 0.000 1.933 9 A HA -0.006 4.313 4.320 -0.000 0.000 0.218 9 A C 0.908 178.527 177.584 0.059 0.000 1.175 9 A CA 1.340 53.413 52.037 0.060 0.000 0.628 9 A CB -0.392 18.637 19.000 0.049 0.000 0.814 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 T N -0.550 114.042 114.554 0.063 0.000 3.071 10 T HA 0.487 4.837 4.350 -0.000 0.000 0.311 10 T C -1.526 173.224 174.700 0.082 0.000 1.042 10 T CA -0.348 61.797 62.100 0.074 0.000 1.028 10 T CB 1.500 70.405 68.868 0.062 0.000 1.068 10 T HN 0.105 nan 8.240 nan 0.000 0.451 11 L N 3.404 124.685 121.223 0.097 0.000 2.276 11 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 11 L C -0.215 176.720 176.870 0.109 0.000 1.024 11 L CA -0.093 54.799 54.840 0.087 0.000 0.826 11 L CB 1.285 43.383 42.059 0.066 0.000 1.211 11 L HN 0.592 nan 8.230 nan 0.000 0.422 12 S N 4.530 120.297 115.700 0.112 0.000 2.404 12 S HA 0.604 5.073 4.470 -0.000 0.000 0.309 12 S C -0.358 174.304 174.600 0.103 0.000 1.076 12 S CA -0.570 57.718 58.200 0.146 0.000 1.095 12 S CB 0.700 64.013 63.200 0.188 0.000 0.972 12 S HN 0.526 nan 8.310 nan 0.000 0.484 13 V N 1.252 121.218 119.914 0.086 0.000 2.769 13 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 13 V C 0.107 176.217 176.094 0.026 0.000 1.061 13 V CA -0.820 61.507 62.300 0.044 0.000 0.931 13 V CB 1.884 33.720 31.823 0.022 0.000 1.010 13 V HN 0.576 nan 8.190 nan 0.000 0.433 14 S N 4.155 119.857 115.700 0.003 0.000 2.580 14 S HA 0.549 5.019 4.470 -0.000 0.000 0.274 14 S C -2.347 172.237 174.600 -0.026 0.000 1.329 14 S CA -0.835 57.353 58.200 -0.019 0.000 1.036 14 S CB 0.656 63.842 63.200 -0.024 0.000 0.919 14 S HN 0.862 nan 8.310 nan 0.000 0.515 15 P HA 0.220 nan 4.420 nan 0.000 0.266 15 P C 0.858 178.132 177.300 -0.043 0.000 1.195 15 P CA 0.863 63.938 63.100 -0.041 0.000 0.768 15 P CB 0.296 31.962 31.700 -0.056 0.000 0.838 16 G N 0.751 109.523 108.800 -0.046 0.000 2.253 16 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 16 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 16 G C 0.326 175.194 174.900 -0.053 0.000 0.998 16 G CA -0.139 44.931 45.100 -0.050 0.000 0.621 16 G HN 0.534 nan 8.290 nan 0.000 0.524 17 E N 0.364 120.535 120.200 -0.048 0.000 2.385 17 E HA 0.469 4.818 4.350 -0.000 0.000 0.254 17 E C 0.717 177.278 176.600 -0.065 0.000 1.228 17 E CA -0.555 55.816 56.400 -0.048 0.000 0.956 17 E CB 0.848 30.527 29.700 -0.034 0.000 1.116 17 E HN 0.545 nan 8.360 nan 0.000 0.507 18 R N -0.546 119.914 120.500 -0.067 0.000 2.573 18 R HA 0.620 4.959 4.340 -0.000 0.000 0.272 18 R C -1.244 175.005 176.300 -0.083 0.000 1.009 18 R CA -0.403 55.643 56.100 -0.091 0.000 1.059 18 R CB 1.202 31.450 30.300 -0.088 0.000 1.112 18 R HN 0.492 nan 8.270 nan 0.000 0.517 19 A N 1.374 124.125 122.820 -0.114 0.000 2.449 19 A HA 0.548 4.867 4.320 -0.000 0.000 0.302 19 A C -1.315 176.187 177.584 -0.136 0.000 1.048 19 A CA -0.601 51.372 52.037 -0.106 0.000 0.708 19 A CB 2.256 21.191 19.000 -0.109 0.000 1.274 19 A HN 0.646 nan 8.150 nan 0.000 0.410 20 T N 2.642 117.135 114.554 -0.102 0.000 2.881 20 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 20 T C -0.754 173.900 174.700 -0.077 0.000 0.990 20 T CA -0.169 61.868 62.100 -0.105 0.000 0.976 20 T CB 0.430 69.262 68.868 -0.060 0.000 0.970 20 T HN 0.475 nan 8.240 nan 0.000 0.438 21 L N 3.322 124.469 121.223 -0.127 0.000 2.307 21 L HA 0.669 5.009 4.340 -0.000 0.000 0.284 21 L C 0.516 177.473 176.870 0.145 0.000 1.023 21 L CA -0.908 53.922 54.840 -0.017 0.000 0.810 21 L CB 1.646 43.645 42.059 -0.099 0.000 1.231 21 L HN 0.647 nan 8.230 nan 0.000 0.423 22 S N 1.110 116.951 115.700 0.235 0.000 2.549 22 S HA 0.624 5.093 4.470 -0.000 0.000 0.297 22 S C -0.620 174.204 174.600 0.372 0.000 1.115 22 S CA -0.788 57.593 58.200 0.301 0.000 1.059 22 S CB 1.940 65.246 63.200 0.177 0.000 1.046 22 S HN 0.734 nan 8.310 nan 0.000 0.506 23 c N 3.982 122.814 118.600 0.388 0.000 2.571 23 c HA 0.777 5.347 4.570 -0.000 0.000 0.343 23 c C -0.314 173.936 174.090 0.267 0.000 1.082 23 c CA -0.525 55.959 56.329 0.259 0.000 1.339 23 c CB -0.238 42.306 42.510 0.056 0.000 1.893 23 c HN 1.220 nan 8.230 nan 0.000 0.445 24 R N 4.803 125.413 120.500 0.184 0.000 2.691 24 R HA 0.947 5.287 4.340 -0.000 0.000 0.259 24 R C -0.537 175.848 176.300 0.143 0.000 1.048 24 R CA -0.038 56.158 56.100 0.162 0.000 1.086 24 R CB 1.061 31.422 30.300 0.101 0.000 1.166 24 R HN 0.923 nan 8.270 nan 0.000 0.526 25 A N 0.269 123.167 122.820 0.131 0.000 2.413 25 A HA 0.435 4.755 4.320 -0.000 0.000 0.307 25 A C 0.241 177.866 177.584 0.068 0.000 1.087 25 A CA -0.428 51.670 52.037 0.100 0.000 0.750 25 A CB 1.706 20.782 19.000 0.128 0.000 1.296 25 A HN 0.970 nan 8.150 nan 0.000 0.423 26 S N -0.136 115.596 115.700 0.053 0.000 2.607 26 S HA 0.137 4.606 4.470 -0.000 0.000 0.224 26 S C 0.368 174.990 174.600 0.036 0.000 0.969 26 S CA 0.955 59.179 58.200 0.041 0.000 0.927 26 S CB -0.181 63.041 63.200 0.036 0.000 0.772 26 S HN 0.828 nan 8.310 nan 0.000 0.533 27 E N 0.333 120.558 120.200 0.042 0.000 2.390 27 E HA 0.375 4.724 4.350 -0.000 0.000 0.280 27 E C -1.267 175.361 176.600 0.046 0.000 0.992 27 E CA -0.576 55.846 56.400 0.037 0.000 0.790 27 E CB 1.682 31.402 29.700 0.034 0.000 1.248 27 E HN 0.077 nan 8.360 nan 0.000 0.447 28 S N 1.161 116.883 115.700 0.036 0.000 2.552 28 S HA 0.095 4.565 4.470 -0.000 0.000 0.289 28 S C 0.261 174.892 174.600 0.052 0.000 1.304 28 S CA -0.000 58.224 58.200 0.040 0.000 1.063 28 S CB 0.588 63.801 63.200 0.023 0.000 0.848 28 S HN 0.359 nan 8.310 nan 0.000 0.499 29 V N 3.920 123.885 119.914 0.085 0.000 3.330 29 V HA 0.184 4.304 4.120 -0.000 0.000 0.309 29 V C 0.924 177.047 176.094 0.049 0.000 1.481 29 V CA 0.504 62.836 62.300 0.054 0.000 1.068 29 V CB -1.036 30.813 31.823 0.044 0.000 0.935 29 V HN 1.100 nan 8.190 nan 0.000 0.453 30 S N 1.346 117.094 115.700 0.080 0.000 4.140 30 S HA -0.300 4.170 4.470 -0.000 0.000 0.618 30 S C 1.148 175.834 174.600 0.143 0.000 1.896 30 S CA 1.602 59.839 58.200 0.062 0.000 4.240 30 S CB -1.295 61.912 63.200 0.011 0.000 0.208 30 S HN 0.577 nan 8.310 nan 0.000 0.487 31 S N 1.500 117.235 115.700 0.058 0.000 2.650 31 S HA 0.248 4.718 4.470 -0.000 0.000 0.240 31 S C -0.752 173.764 174.600 -0.140 0.000 1.007 31 S CA -0.304 57.941 58.200 0.074 0.000 0.984 31 S CB 0.254 63.494 63.200 0.066 0.000 0.910 31 S HN 0.499 nan 8.310 nan 0.000 0.509 32 D N 2.676 122.870 120.400 -0.343 0.000 2.713 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.229 32 D C -0.555 175.119 176.300 -1.042 0.000 1.136 32 D CA 0.217 53.659 54.000 -0.931 0.000 1.010 32 D CB 0.196 40.380 40.800 -1.028 0.000 1.084 32 D HN 0.243 nan 8.370 nan 0.000 0.495 33 L N 0.946 121.759 121.223 -0.683 0.000 2.408 33 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 33 L C -1.212 175.488 176.870 -0.284 0.000 0.986 33 L CA -0.564 53.872 54.840 -0.674 0.000 0.820 33 L CB 2.041 43.256 42.059 -1.408 0.000 1.303 33 L HN 0.089 nan 8.230 nan 0.000 0.411 34 A N 3.583 126.296 122.820 -0.178 0.000 2.454 34 A HA 0.766 5.085 4.320 -0.000 0.000 0.302 34 A C -2.204 175.223 177.584 -0.262 0.000 1.079 34 A CA -0.504 51.496 52.037 -0.061 0.000 0.731 34 A CB 1.250 20.299 19.000 0.082 0.000 1.299 34 A HN 0.721 nan 8.150 nan 0.000 0.413 35 W N -0.183 121.019 121.300 -0.164 0.000 2.627 35 W HA 0.700 5.360 4.660 -0.000 0.000 0.339 35 W C -1.067 175.293 176.519 -0.266 0.000 1.058 35 W CA 0.097 57.414 57.345 -0.047 0.000 1.223 35 W CB 1.533 31.018 29.460 0.042 0.000 1.389 35 W HN 0.615 nan 8.180 nan 0.000 0.541 36 Y N 0.867 121.463 120.300 0.495 0.000 2.545 36 Y HA 0.364 4.914 4.550 -0.000 0.000 0.348 36 Y C -0.162 175.874 175.900 0.227 0.000 1.002 36 Y CA -1.354 56.929 58.100 0.305 0.000 1.039 36 Y CB 2.253 40.861 38.460 0.246 0.000 1.271 36 Y HN 0.307 nan 8.280 nan 0.000 0.467 37 Q N 2.546 122.444 119.800 0.164 0.000 2.342 37 Q HA 0.461 4.801 4.340 -0.000 0.000 0.267 37 Q C -1.646 174.259 176.000 -0.158 0.000 1.038 37 Q CA -0.872 54.781 55.803 -0.249 0.000 0.832 37 Q CB 2.190 30.774 28.738 -0.255 0.000 1.323 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.221 122.860 119.800 -0.269 0.000 2.295 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 38 Q C -1.591 174.292 176.000 -0.196 0.000 0.966 38 Q CA -0.673 55.049 55.803 -0.135 0.000 0.763 38 Q CB 1.500 30.255 28.738 0.027 0.000 1.283 38 Q HN 0.448 nan 8.270 nan 0.000 0.445 39 K N 3.531 123.815 120.400 -0.193 0.000 2.098 39 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 39 K C -2.411 174.100 176.600 -0.149 0.000 0.999 39 K CA -1.632 54.508 56.287 -0.244 0.000 0.924 39 K CB 0.558 32.909 32.500 -0.249 0.000 1.028 39 K HN 0.422 nan 8.250 nan 0.000 0.466 40 P HA 0.048 nan 4.420 nan 0.000 0.268 40 P C 0.153 177.422 177.300 -0.052 0.000 1.204 40 P CA 0.280 63.337 63.100 -0.071 0.000 0.768 40 P CB 0.692 32.363 31.700 -0.048 0.000 0.842 41 G N 1.987 110.763 108.800 -0.039 0.000 2.153 41 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 41 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 41 G C -0.067 174.812 174.900 -0.036 0.000 0.994 41 G CA 0.024 45.105 45.100 -0.031 0.000 0.698 41 G HN 0.670 nan 8.290 nan 0.000 0.521 42 Q N -0.834 118.937 119.800 -0.047 0.000 2.458 42 Q HA 0.757 5.097 4.340 -0.000 0.000 0.282 42 Q C 0.199 176.168 176.000 -0.053 0.000 1.106 42 Q CA -0.519 55.257 55.803 -0.045 0.000 0.814 42 Q CB 1.950 30.660 28.738 -0.046 0.000 1.425 42 Q HN 0.737 nan 8.270 nan 0.000 0.437 43 A N 1.439 124.231 122.820 -0.046 0.000 2.366 43 A HA 0.503 4.822 4.320 -0.000 0.000 0.249 43 A C -2.217 175.339 177.584 -0.047 0.000 1.084 43 A CA -0.871 51.133 52.037 -0.055 0.000 0.794 43 A CB -0.471 18.505 19.000 -0.041 0.000 1.034 43 A HN 0.387 nan 8.150 nan 0.000 0.491 44 P HA 0.276 nan 4.420 nan 0.000 0.272 44 P C -0.477 176.870 177.300 0.079 0.000 1.230 44 P CA -0.127 62.967 63.100 -0.009 0.000 0.788 44 P CB 0.445 32.077 31.700 -0.113 0.000 0.949 45 R N 2.663 123.243 120.500 0.134 0.000 2.437 45 R HA 0.393 4.733 4.340 -0.000 0.000 0.310 45 R C -1.004 175.404 176.300 0.180 0.000 0.955 45 R CA -0.742 55.429 56.100 0.118 0.000 0.851 45 R CB 0.676 30.988 30.300 0.019 0.000 1.161 45 R HN 0.455 nan 8.270 nan 0.000 0.446 46 L N 7.213 128.518 121.223 0.136 0.000 2.361 46 L HA 0.140 4.480 4.340 -0.000 0.000 0.278 46 L C 0.027 176.869 176.870 -0.047 0.000 1.113 46 L CA 0.297 55.113 54.840 -0.039 0.000 0.849 46 L CB 0.965 43.022 42.059 -0.004 0.000 1.155 46 L HN 0.926 nan 8.230 nan 0.000 0.452 47 L N 5.813 126.991 121.223 -0.075 0.000 2.433 47 L HA 0.277 4.616 4.340 -0.000 0.000 0.200 47 L C 0.086 176.974 176.870 0.030 0.000 1.059 47 L CA 0.301 55.105 54.840 -0.061 0.000 0.835 47 L CB 0.413 42.398 42.059 -0.122 0.000 1.076 47 L HN 0.464 nan 8.230 nan 0.000 0.481 48 I N -0.605 120.021 120.570 0.093 0.000 2.686 48 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 48 I C -1.197 175.033 176.117 0.189 0.000 1.114 48 I CA -0.670 60.709 61.300 0.131 0.000 1.038 48 I CB 1.929 40.059 38.000 0.215 0.000 1.238 48 I HN 0.024 nan 8.210 nan 0.000 0.420 49 Y N 0.382 120.721 120.300 0.066 0.000 2.615 49 Y HA 0.733 5.283 4.550 -0.000 0.000 0.341 49 Y C 0.716 176.685 175.900 0.116 0.000 1.089 49 Y CA -0.879 57.275 58.100 0.089 0.000 1.049 49 Y CB 1.468 39.960 38.460 0.053 0.000 1.296 49 Y HN 0.790 nan 8.280 nan 0.000 0.470 50 G N 0.450 109.407 108.800 0.262 0.000 2.168 50 G HA2 0.012 3.972 3.960 -0.000 0.000 0.257 50 G HA3 0.012 3.972 3.960 -0.000 0.000 0.257 50 G C 0.987 175.905 174.900 0.031 0.000 0.997 50 G CA 1.401 46.562 45.100 0.102 0.000 0.708 50 G HN 2.380 nan 8.290 nan 0.000 0.520 51 A N -2.559 120.285 122.820 0.040 0.000 4.287 51 A HA -0.068 4.252 4.320 -0.000 0.000 0.258 51 A C 2.238 179.922 177.584 0.167 0.000 0.811 51 A CA 3.266 55.381 52.037 0.130 0.000 1.245 51 A CB -1.797 17.358 19.000 0.259 0.000 1.055 51 A HN 2.516 nan 8.150 nan 0.000 0.763 52 S N -2.398 113.328 115.700 0.043 0.000 2.700 52 S HA 0.357 4.827 4.470 -0.000 0.000 0.272 52 S C 0.375 174.920 174.600 -0.091 0.000 1.052 52 S CA 1.145 59.352 58.200 0.011 0.000 1.317 52 S CB -0.527 62.689 63.200 0.028 0.000 1.212 52 S HN 2.030 nan 8.310 nan 0.000 0.675 53 T N 1.691 116.092 114.554 -0.254 0.000 2.780 53 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 53 T C -0.168 174.298 174.700 -0.390 0.000 0.949 53 T CA -0.674 61.193 62.100 -0.388 0.000 1.074 53 T CB 0.751 69.212 68.868 -0.678 0.000 0.910 53 T HN 0.277 nan 8.240 nan 0.000 0.501 54 R N 2.125 122.529 120.500 -0.160 0.000 2.390 54 R HA 0.562 4.902 4.340 -0.000 0.000 0.291 54 R C 0.550 176.881 176.300 0.052 0.000 1.070 54 R CA -0.629 55.450 56.100 -0.036 0.000 1.014 54 R CB 0.863 31.177 30.300 0.023 0.000 1.007 54 R HN 0.882 nan 8.270 nan 0.000 0.466 55 A N 2.328 125.238 122.820 0.151 0.000 2.351 55 A HA 0.206 4.526 4.320 -0.000 0.000 0.257 55 A C 0.135 177.794 177.584 0.124 0.000 1.087 55 A CA -0.423 51.758 52.037 0.241 0.000 0.798 55 A CB 0.335 19.452 19.000 0.195 0.000 1.033 55 A HN 0.711 nan 8.150 nan 0.000 0.488 56 T N 0.793 115.415 114.554 0.112 0.000 2.946 56 T HA 0.367 4.717 4.350 -0.000 0.000 0.312 56 T C 1.474 176.207 174.700 0.056 0.000 1.066 56 T CA 1.324 63.468 62.100 0.073 0.000 1.138 56 T CB 0.219 69.122 68.868 0.058 0.000 1.014 56 T HN 2.132 nan 8.240 nan 0.000 0.544 57 G N 1.196 110.028 108.800 0.052 0.000 2.155 57 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.257 57 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.257 57 G C 0.103 175.035 174.900 0.053 0.000 0.983 57 G CA 0.025 45.154 45.100 0.049 0.000 0.676 57 G HN 0.841 nan 8.290 nan 0.000 0.528 58 V N 1.740 121.690 119.914 0.059 0.000 2.328 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 58 V C -1.269 174.912 176.094 0.144 0.000 1.021 58 V CA -1.637 60.702 62.300 0.066 0.000 0.838 58 V CB 1.454 33.287 31.823 0.017 0.000 0.999 58 V HN 0.117 nan 8.190 nan 0.000 0.447 59 P HA 0.005 nan 4.420 nan 0.000 0.269 59 P C 0.733 178.150 177.300 0.196 0.000 1.205 59 P CA 0.214 63.441 63.100 0.211 0.000 0.780 59 P CB 0.690 32.547 31.700 0.260 0.000 0.858 60 A N 2.979 125.855 122.820 0.095 0.000 2.119 60 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 60 A C 1.924 179.511 177.584 0.004 0.000 1.153 60 A CA 1.036 53.104 52.037 0.052 0.000 0.692 60 A CB -0.801 18.212 19.000 0.022 0.000 0.799 60 A HN 0.666 nan 8.150 nan 0.000 0.458 61 R N -1.715 118.751 120.500 -0.057 0.000 2.193 61 R HA -0.021 4.318 4.340 -0.000 0.000 0.229 61 R C -0.427 175.697 176.300 -0.293 0.000 1.110 61 R CA 0.566 56.545 56.100 -0.200 0.000 0.988 61 R CB -0.557 29.565 30.300 -0.296 0.000 0.871 61 R HN 0.326 nan 8.270 nan 0.000 0.458 62 F N 1.310 121.230 119.950 -0.049 0.000 2.410 62 F HA 0.361 4.887 4.527 -0.000 0.000 0.348 62 F C 0.183 175.930 175.800 -0.087 0.000 1.106 62 F CA 0.041 57.993 58.000 -0.080 0.000 1.163 62 F CB 1.751 40.726 39.000 -0.042 0.000 1.129 62 F HN -0.079 nan 8.300 nan 0.000 0.516 63 S N 0.863 116.587 115.700 0.040 0.000 2.542 63 S HA 0.733 5.203 4.470 -0.000 0.000 0.276 63 S C -0.560 173.999 174.600 -0.068 0.000 1.148 63 S CA -0.900 57.294 58.200 -0.010 0.000 0.886 63 S CB 1.938 65.123 63.200 -0.024 0.000 1.109 63 S HN 0.907 nan 8.310 nan 0.000 0.458 64 G N 0.990 109.777 108.800 -0.022 0.000 2.591 64 G HA2 0.750 4.709 3.960 -0.000 0.000 0.306 64 G HA3 0.750 4.709 3.960 -0.000 0.000 0.306 64 G C -0.756 174.208 174.900 0.107 0.000 1.334 64 G CA -0.399 44.715 45.100 0.025 0.000 0.981 64 G HN 0.955 nan 8.290 nan 0.000 0.491 65 S N -0.136 115.664 115.700 0.165 0.000 2.705 65 S HA 0.962 5.431 4.470 -0.000 0.000 0.280 65 S C 0.039 174.770 174.600 0.218 0.000 1.174 65 S CA 0.347 58.640 58.200 0.155 0.000 0.823 65 S CB 1.585 64.825 63.200 0.067 0.000 1.162 65 S HN 2.710 nan 8.310 nan 0.000 0.487 66 G N 0.010 108.868 108.800 0.096 0.000 2.541 66 G HA2 0.447 4.406 3.960 -0.000 0.000 0.686 66 G HA3 0.447 4.406 3.960 -0.000 0.000 0.686 66 G C -0.448 174.336 174.900 -0.193 0.000 1.286 66 G CA 0.180 45.227 45.100 -0.090 0.000 0.894 66 G HN 2.436 nan 8.290 nan 0.000 0.575 67 S N -1.298 114.072 115.700 -0.551 0.000 2.636 67 S HA 0.994 5.464 4.470 -0.000 0.000 0.266 67 S C 1.097 175.383 174.600 -0.524 0.000 1.147 67 S CA 0.699 58.649 58.200 -0.416 0.000 0.815 67 S CB 1.228 64.374 63.200 -0.090 0.000 1.119 67 S HN 3.163 nan 8.310 nan 0.000 0.470 68 G N 1.380 110.058 108.800 -0.204 0.000 2.609 68 G HA2 0.160 4.120 3.960 -0.000 0.000 0.288 68 G HA3 0.160 4.120 3.960 -0.000 0.000 0.288 68 G C 0.520 175.369 174.900 -0.084 0.000 1.211 68 G CA 0.722 45.750 45.100 -0.120 0.000 0.963 68 G HN 2.218 nan 8.290 nan 0.000 0.541 69 A N 0.213 122.948 122.820 -0.142 0.000 2.643 69 A HA 0.697 5.016 4.320 -0.000 0.000 0.295 69 A C 0.051 177.595 177.584 -0.067 0.000 1.065 69 A CA 1.473 53.501 52.037 -0.015 0.000 0.986 69 A CB 0.486 19.496 19.000 0.016 0.000 1.212 69 A HN 1.125 nan 8.150 nan 0.000 0.516 70 E N -0.611 119.375 120.200 -0.357 0.000 2.343 70 E HA 0.653 5.003 4.350 -0.000 0.000 0.288 70 E C -1.671 174.632 176.600 -0.495 0.000 0.907 70 E CA -0.201 56.065 56.400 -0.223 0.000 0.792 70 E CB 0.851 30.462 29.700 -0.149 0.000 1.275 70 E HN 0.173 nan 8.360 nan 0.000 0.402 71 F N 0.920 120.945 119.950 0.125 0.000 2.620 71 F HA 0.761 5.287 4.527 -0.000 0.000 0.320 71 F C -0.003 175.991 175.800 0.324 0.000 1.069 71 F CA -0.683 57.447 58.000 0.217 0.000 0.953 71 F CB 2.727 41.874 39.000 0.246 0.000 1.322 71 F HN 0.176 nan 8.300 nan 0.000 0.479 72 T N 2.416 117.291 114.554 0.536 0.000 2.933 72 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 72 T C -1.618 173.076 174.700 -0.010 0.000 1.092 72 T CA -0.535 61.729 62.100 0.272 0.000 1.008 72 T CB 1.722 70.655 68.868 0.108 0.000 1.102 72 T HN 0.522 nan 8.240 nan 0.000 0.469 73 L N 3.087 124.044 121.223 -0.443 0.000 2.318 73 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 73 L C -0.649 175.946 176.870 -0.459 0.000 1.008 73 L CA -0.303 54.014 54.840 -0.871 0.000 0.846 73 L CB 0.942 41.955 42.059 -1.744 0.000 1.220 73 L HN 0.652 nan 8.230 nan 0.000 0.423 74 T N 5.861 120.237 114.554 -0.297 0.000 2.794 74 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 74 T C -0.051 174.507 174.700 -0.238 0.000 0.987 74 T CA -0.176 61.792 62.100 -0.220 0.000 0.993 74 T CB 1.075 69.857 68.868 -0.142 0.000 0.939 74 T HN 0.376 nan 8.240 nan 0.000 0.449 75 I N 2.883 123.284 120.570 -0.281 0.000 2.390 75 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 75 I C 1.293 177.228 176.117 -0.303 0.000 1.016 75 I CA -0.583 60.472 61.300 -0.409 0.000 1.151 75 I CB 1.525 39.224 38.000 -0.502 0.000 1.293 75 I HN 0.569 nan 8.210 nan 0.000 0.458 76 S N 3.255 118.793 115.700 -0.268 0.000 2.557 76 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 76 S C 1.036 175.537 174.600 -0.165 0.000 1.092 76 S CA 1.382 59.473 58.200 -0.182 0.000 1.310 76 S CB -0.051 63.059 63.200 -0.149 0.000 1.147 76 S HN 0.707 nan 8.310 nan 0.000 0.402 77 S N 1.352 116.956 115.700 -0.160 0.000 2.415 77 S HA 0.391 4.861 4.470 -0.000 0.000 0.313 77 S C -0.569 173.947 174.600 -0.141 0.000 1.067 77 S CA -0.577 57.549 58.200 -0.123 0.000 1.099 77 S CB -0.202 62.944 63.200 -0.091 0.000 0.991 77 S HN 0.310 nan 8.310 nan 0.000 0.491 78 L N 5.859 127.007 121.223 -0.124 0.000 2.584 78 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 78 L C 0.494 177.332 176.870 -0.053 0.000 1.195 78 L CA 0.770 55.551 54.840 -0.098 0.000 0.920 78 L CB 0.423 42.450 42.059 -0.054 0.000 1.173 78 L HN 0.621 nan 8.230 nan 0.000 0.489 79 Q N 1.993 121.777 119.800 -0.028 0.000 2.193 79 Q HA 0.184 4.523 4.340 -0.000 0.000 0.246 79 Q C 1.115 177.127 176.000 0.020 0.000 0.959 79 Q CA -0.210 55.590 55.803 -0.005 0.000 0.904 79 Q CB 1.492 30.239 28.738 0.014 0.000 1.238 79 Q HN 0.670 nan 8.270 nan 0.000 0.469 80 S N 1.161 116.835 115.700 -0.043 0.000 2.380 80 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 80 S C 1.279 175.775 174.600 -0.174 0.000 1.043 80 S CA 2.075 60.181 58.200 -0.158 0.000 1.038 80 S CB 0.102 63.183 63.200 -0.198 0.000 0.872 80 S HN 0.621 nan 8.310 nan 0.000 0.456 81 E N 0.328 120.560 120.200 0.053 0.000 2.482 81 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 81 E C 0.316 177.261 176.600 0.575 0.000 1.047 81 E CA 0.662 57.263 56.400 0.335 0.000 0.869 81 E CB -0.485 29.362 29.700 0.246 0.000 0.836 81 E HN 0.516 nan 8.360 nan 0.000 0.520 82 D N 1.423 122.093 120.400 0.450 0.000 2.328 82 D HA 0.009 4.648 4.640 -0.000 0.000 0.226 82 D C 0.156 176.776 176.300 0.534 0.000 1.066 82 D CA -0.073 54.227 54.000 0.500 0.000 0.861 82 D CB -0.537 40.469 40.800 0.344 0.000 0.912 82 D HN 0.257 nan 8.370 nan 0.000 0.521 83 F N 1.147 121.199 119.950 0.170 0.000 2.462 83 F HA 0.589 5.116 4.527 -0.000 0.000 0.360 83 F C 0.098 175.969 175.800 0.118 0.000 1.134 83 F CA -1.962 56.123 58.000 0.142 0.000 1.148 83 F CB -0.243 38.806 39.000 0.082 0.000 1.147 83 F HN -0.072 nan 8.300 nan 0.000 0.550 84 A N 2.886 125.740 122.820 0.058 0.000 2.457 84 A HA 0.718 5.038 4.320 -0.000 0.000 0.305 84 A C -1.670 175.812 177.584 -0.171 0.000 1.110 84 A CA -0.664 51.244 52.037 -0.216 0.000 0.616 84 A CB 0.577 19.331 19.000 -0.410 0.000 1.371 84 A HN 0.583 nan 8.150 nan 0.000 0.525 85 V N 0.160 119.876 119.914 -0.331 0.000 2.532 85 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 85 V C -1.204 174.558 176.094 -0.552 0.000 1.041 85 V CA -0.220 61.910 62.300 -0.285 0.000 0.926 85 V CB 1.150 32.824 31.823 -0.249 0.000 0.992 85 V HN 0.681 nan 8.190 nan 0.000 0.457 86 Y N 2.681 122.890 120.300 -0.153 0.000 2.409 86 Y HA 0.686 5.235 4.550 -0.000 0.000 0.343 86 Y C -0.723 175.136 175.900 -0.067 0.000 0.973 86 Y CA -0.640 57.477 58.100 0.028 0.000 1.064 86 Y CB 1.893 40.463 38.460 0.184 0.000 1.207 86 Y HN 0.517 nan 8.280 nan 0.000 0.452 87 Y N 1.440 121.996 120.300 0.427 0.000 2.462 87 Y HA 0.576 5.126 4.550 -0.000 0.000 0.346 87 Y C 0.090 176.199 175.900 0.347 0.000 0.976 87 Y CA -1.413 56.879 58.100 0.321 0.000 1.044 87 Y CB 1.454 39.995 38.460 0.136 0.000 1.230 87 Y HN 0.766 nan 8.280 nan 0.000 0.455 88 c N 1.202 119.920 118.600 0.198 0.000 2.345 88 c HA 0.851 5.421 4.570 -0.000 0.000 0.370 88 c C -0.637 173.524 174.090 0.118 0.000 1.209 88 c CA -0.663 55.503 56.329 -0.272 0.000 2.133 88 c CB 1.491 43.456 42.510 -0.907 0.000 2.293 88 c HN 0.877 nan 8.230 nan 0.000 0.544 89 Q N 1.124 120.897 119.800 -0.045 0.000 2.327 89 Q HA 0.297 4.637 4.340 -0.000 0.000 0.265 89 Q C -1.869 174.039 176.000 -0.154 0.000 0.993 89 Q CA -0.039 55.715 55.803 -0.080 0.000 0.885 89 Q CB 2.074 30.795 28.738 -0.029 0.000 1.379 89 Q HN 0.959 nan 8.270 nan 0.000 0.408 90 Q N 4.012 123.690 119.800 -0.202 0.000 2.307 90 Q HA 0.227 4.567 4.340 -0.000 0.000 0.262 90 Q C -1.684 174.186 176.000 -0.217 0.000 0.961 90 Q CA -0.351 55.295 55.803 -0.261 0.000 0.882 90 Q CB 0.807 29.420 28.738 -0.209 0.000 1.264 90 Q HN 0.774 nan 8.270 nan 0.000 0.446 91 Y N 2.317 122.339 120.300 -0.463 0.000 2.577 91 Y HA 0.416 4.966 4.550 -0.001 0.000 0.307 91 Y C 0.442 176.001 175.900 -0.568 0.000 0.940 91 Y CA -0.714 56.773 58.100 -1.022 0.000 1.132 91 Y CB -0.073 37.623 38.460 -1.273 0.000 1.184 91 Y HN 0.659 nan 8.280 nan 0.000 0.611 92 N N 1.320 119.868 118.700 -0.252 0.000 2.387 92 N HA -0.113 4.627 4.740 -0.000 0.000 0.176 92 N C -0.009 175.584 175.510 0.139 0.000 1.022 92 N CA 0.378 53.375 53.050 -0.087 0.000 0.883 92 N CB 0.174 38.600 38.487 -0.102 0.000 1.019 92 N HN 0.581 nan 8.380 nan 0.000 0.435 93 N N 0.208 119.045 118.700 0.229 0.000 2.415 93 N HA -0.071 4.668 4.740 -0.000 0.000 0.248 93 N C -0.889 174.887 175.510 0.444 0.000 1.271 93 N CA 0.073 53.292 53.050 0.281 0.000 0.913 93 N CB 0.209 38.811 38.487 0.191 0.000 1.129 93 N HN 0.243 nan 8.380 nan 0.000 0.444 94 W N 0.699 122.063 121.300 0.107 0.000 3.615 94 W HA 0.315 4.975 4.660 -0.000 0.000 0.319 94 W C -2.741 173.797 176.519 0.032 0.000 1.172 94 W CA -1.402 55.990 57.345 0.077 0.000 1.240 94 W CB 0.697 30.210 29.460 0.088 0.000 1.313 94 W HN 0.513 nan 8.180 nan 0.000 0.487 95 P HA 0.039 nan 4.420 nan 0.000 0.268 95 P C -2.532 174.416 177.300 -0.586 0.000 1.189 95 P CA -0.109 62.407 63.100 -0.973 0.000 0.771 95 P CB -0.092 31.258 31.700 -0.584 0.000 0.822 96 P HA 0.156 nan 4.420 nan 0.000 0.264 96 P C -0.353 176.533 177.300 -0.690 0.000 1.229 96 P CA 0.371 63.004 63.100 -0.778 0.000 0.780 96 P CB 0.390 31.545 31.700 -0.907 0.000 0.808 97 R N 3.143 123.371 120.500 -0.453 0.000 2.701 97 R HA 0.263 4.603 4.340 -0.000 0.000 0.281 97 R C -0.507 175.768 176.300 -0.042 0.000 1.367 97 R CA -0.465 55.495 56.100 -0.233 0.000 1.510 97 R CB -0.263 29.973 30.300 -0.106 0.000 1.306 97 R HN 0.352 nan 8.270 nan 0.000 0.682 98 Y N 0.053 120.306 120.300 -0.079 0.000 2.480 98 Y HA 0.344 4.893 4.550 -0.000 0.000 0.338 98 Y C 1.450 177.239 175.900 -0.186 0.000 1.220 98 Y CA -0.813 57.218 58.100 -0.114 0.000 1.430 98 Y CB 0.473 38.860 38.460 -0.121 0.000 1.311 98 Y HN 0.191 nan 8.280 nan 0.000 0.575 99 T N -1.025 113.491 114.554 -0.064 0.000 2.883 99 T HA 0.774 5.124 4.350 -0.000 0.000 0.296 99 T C -1.122 173.410 174.700 -0.279 0.000 1.117 99 T CA -0.901 61.117 62.100 -0.136 0.000 1.006 99 T CB 1.553 70.411 68.868 -0.015 0.000 1.191 99 T HN 0.186 nan 8.240 nan 0.000 0.508 100 F N -0.007 119.948 119.950 0.008 0.000 2.541 100 F HA 0.750 5.277 4.527 -0.001 0.000 0.331 100 F C 1.176 177.006 175.800 0.049 0.000 1.057 100 F CA -0.444 57.560 58.000 0.006 0.000 0.975 100 F CB 1.691 40.646 39.000 -0.074 0.000 1.246 100 F HN 1.031 nan 8.300 nan 0.000 0.484 101 G N 0.142 109.148 108.800 0.345 0.000 2.562 101 G HA2 0.328 4.287 3.960 -0.000 0.000 0.275 101 G HA3 0.328 4.287 3.960 -0.000 0.000 0.275 101 G C 0.179 175.271 174.900 0.320 0.000 1.196 101 G CA -0.450 44.799 45.100 0.248 0.000 0.908 101 G HN 0.573 nan 8.290 nan 0.000 0.524 102 Q N -0.068 119.870 119.800 0.230 0.000 2.482 102 Q HA 0.232 4.571 4.340 -0.000 0.000 0.209 102 Q C 0.847 176.989 176.000 0.237 0.000 0.961 102 Q CA 0.666 56.605 55.803 0.227 0.000 0.945 102 Q CB -0.804 28.018 28.738 0.140 0.000 1.012 102 Q HN 1.837 nan 8.270 nan 0.000 0.515 103 G N 0.071 108.975 108.800 0.174 0.000 2.716 103 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.686 103 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.686 103 G C -0.950 173.894 174.900 -0.093 0.000 1.337 103 G CA -0.220 44.735 45.100 -0.241 0.000 0.829 103 G HN 0.279 nan 8.290 nan 0.000 0.599 104 T N 1.848 116.358 114.554 -0.073 0.000 2.841 104 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 104 T C 0.163 174.903 174.700 0.066 0.000 0.991 104 T CA -0.692 61.444 62.100 0.060 0.000 0.966 104 T CB 1.183 70.148 68.868 0.163 0.000 0.962 104 T HN 0.682 nan 8.240 nan 0.000 0.438 105 R N 2.224 122.761 120.500 0.062 0.000 2.202 105 R HA 0.491 4.831 4.340 -0.000 0.000 0.334 105 R C -0.707 175.681 176.300 0.147 0.000 1.036 105 R CA -0.727 55.422 56.100 0.083 0.000 0.878 105 R CB 0.286 30.620 30.300 0.057 0.000 1.067 105 R HN 0.313 nan 8.270 nan 0.000 0.457 106 L N 2.680 124.033 121.223 0.215 0.000 2.259 106 L HA 0.323 4.662 4.340 -0.000 0.000 0.288 106 L C -0.256 176.748 176.870 0.224 0.000 1.051 106 L CA 0.116 55.088 54.840 0.221 0.000 0.824 106 L CB 0.601 42.833 42.059 0.288 0.000 1.206 106 L HN 0.624 nan 8.230 nan 0.000 0.429 107 E N 5.175 125.501 120.200 0.210 0.000 2.207 107 E HA 0.331 4.681 4.350 -0.000 0.000 0.270 107 E C -0.778 175.953 176.600 0.219 0.000 0.927 107 E CA -0.866 55.684 56.400 0.249 0.000 0.799 107 E CB 1.468 31.353 29.700 0.309 0.000 1.172 107 E HN 0.645 nan 8.360 nan 0.000 0.404 108 I N 3.593 124.277 120.570 0.190 0.000 2.587 108 I HA 0.024 4.193 4.170 -0.000 0.000 0.284 108 I C 0.756 176.918 176.117 0.076 0.000 1.134 108 I CA 0.349 61.703 61.300 0.090 0.000 1.410 108 I CB 0.195 38.199 38.000 0.006 0.000 1.392 108 I HN 0.264 nan 8.210 nan 0.000 0.545 109 K N 8.316 128.731 120.400 0.026 0.000 2.211 109 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 109 K C -0.369 176.074 176.600 -0.261 0.000 1.024 109 K CA -0.559 55.718 56.287 -0.017 0.000 0.887 109 K CB 0.981 33.528 32.500 0.078 0.000 1.084 109 K HN 0.737 nan 8.250 nan 0.000 0.463 110 R N 0.366 120.479 120.500 -0.644 0.000 3.080 110 R HA 0.378 4.718 4.340 -0.000 0.000 0.248 110 R C -0.822 175.269 176.300 -0.348 0.000 1.324 110 R CA -0.983 54.822 56.100 -0.491 0.000 1.036 110 R CB 0.076 30.053 30.300 -0.538 0.000 1.360 110 R HN 0.529 nan 8.270 nan 0.000 0.479 111 T N -0.819 113.629 114.554 -0.177 0.000 2.897 111 T HA 0.314 4.663 4.350 -0.000 0.000 0.294 111 T C 0.592 175.356 174.700 0.107 0.000 1.004 111 T CA -0.816 61.277 62.100 -0.012 0.000 1.106 111 T CB 1.078 69.947 68.868 0.002 0.000 0.949 111 T HN 0.313 nan 8.240 nan 0.000 0.520 112 V N 2.214 122.255 119.914 0.211 0.000 2.752 112 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 112 V C 0.789 177.045 176.094 0.271 0.000 1.099 112 V CA 0.589 63.076 62.300 0.311 0.000 1.240 112 V CB -0.418 31.528 31.823 0.205 0.000 0.887 112 V HN 1.262 nan 8.190 nan 0.000 0.499 113 A N 4.859 127.903 122.820 0.373 0.000 2.414 113 A HA 0.808 5.127 4.320 -0.000 0.000 0.286 113 A C 0.002 177.756 177.584 0.283 0.000 1.073 113 A CA -0.076 52.124 52.037 0.272 0.000 0.727 113 A CB 1.167 20.301 19.000 0.222 0.000 1.215 113 A HN 1.402 nan 8.150 nan 0.000 0.430 114 A N 4.233 127.174 122.820 0.202 0.000 2.448 114 A HA 0.675 4.995 4.320 -0.000 0.000 0.239 114 A C -2.152 175.450 177.584 0.031 0.000 1.080 114 A CA -0.825 51.278 52.037 0.110 0.000 0.779 114 A CB -0.291 18.763 19.000 0.090 0.000 1.026 114 A HN 0.604 nan 8.150 nan 0.000 0.499 115 P HA 0.329 nan 4.420 nan 0.000 0.283 115 P C -0.846 176.446 177.300 -0.012 0.000 1.271 115 P CA -0.513 62.582 63.100 -0.007 0.000 0.841 115 P CB 1.405 32.956 31.700 -0.247 0.000 1.122 116 S N 0.277 116.016 115.700 0.064 0.000 2.474 116 S HA 0.297 4.767 4.470 -0.000 0.000 0.320 116 S C 0.088 174.592 174.600 -0.159 0.000 1.067 116 S CA -0.572 57.610 58.200 -0.029 0.000 1.127 116 S CB 0.063 63.397 63.200 0.223 0.000 0.971 116 S HN 0.153 nan 8.310 nan 0.000 0.472 117 V N 4.813 124.504 119.914 -0.373 0.000 2.461 117 V HA 0.471 4.590 4.120 -0.000 0.000 0.275 117 V C -0.557 175.120 176.094 -0.694 0.000 1.047 117 V CA -0.225 61.862 62.300 -0.354 0.000 0.955 117 V CB -0.157 31.505 31.823 -0.269 0.000 0.988 117 V HN 0.675 nan 8.190 nan 0.000 0.471 118 F N 4.580 124.446 119.950 -0.141 0.000 2.551 118 F HA 0.687 5.213 4.527 -0.001 0.000 0.316 118 F C -0.303 175.269 175.800 -0.380 0.000 1.089 118 F CA -0.838 56.992 58.000 -0.283 0.000 0.915 118 F CB 1.953 40.736 39.000 -0.360 0.000 1.186 118 F HN 0.316 nan 8.300 nan 0.000 0.456 119 I N 2.761 123.160 120.570 -0.284 0.000 2.433 119 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 119 I C -1.697 174.161 176.117 -0.432 0.000 1.001 119 I CA -0.763 60.413 61.300 -0.208 0.000 1.119 119 I CB 0.748 38.762 38.000 0.023 0.000 1.289 119 I HN 0.330 nan 8.210 nan 0.000 0.438 120 F N 8.784 128.748 119.950 0.024 0.000 2.449 120 F HA 0.592 5.119 4.527 -0.000 0.000 0.342 120 F C -2.163 173.477 175.800 -0.267 0.000 1.127 120 F CA -2.187 55.752 58.000 -0.101 0.000 0.975 120 F CB 1.315 40.300 39.000 -0.025 0.000 1.146 120 F HN 0.309 nan 8.300 nan 0.000 0.444 121 P HA 0.208 nan 4.420 nan 0.000 0.279 121 P C -2.695 174.483 177.300 -0.202 0.000 1.252 121 P CA -1.814 60.942 63.100 -0.573 0.000 0.811 121 P CB 0.553 31.769 31.700 -0.807 0.000 1.035 122 P HA -0.026 nan 4.420 nan 0.000 0.263 122 P C 0.399 177.607 177.300 -0.153 0.000 1.195 122 P CA 0.380 63.334 63.100 -0.242 0.000 0.762 122 P CB 0.130 31.541 31.700 -0.481 0.000 0.799 123 S N 2.249 117.882 115.700 -0.112 0.000 2.566 123 S HA -0.029 4.441 4.470 -0.000 0.000 0.280 123 S C 0.991 175.558 174.600 -0.055 0.000 1.343 123 S CA -0.112 58.045 58.200 -0.071 0.000 1.036 123 S CB 0.331 63.488 63.200 -0.072 0.000 0.866 123 S HN 0.406 nan 8.310 nan 0.000 0.526 124 D N 0.863 121.249 120.400 -0.024 0.000 2.144 124 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 124 D C 1.760 178.051 176.300 -0.014 0.000 0.984 124 D CA 1.460 55.458 54.000 -0.004 0.000 0.834 124 D CB -0.250 40.556 40.800 0.010 0.000 0.955 124 D HN 0.886 nan 8.370 nan 0.000 0.465 125 E N 0.508 120.694 120.200 -0.024 0.000 2.150 125 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 125 E C 1.985 178.564 176.600 -0.034 0.000 0.985 125 E CA 0.638 57.022 56.400 -0.025 0.000 0.814 125 E CB 0.137 29.820 29.700 -0.029 0.000 0.752 125 E HN 0.259 nan 8.360 nan 0.000 0.466 126 Q N -0.003 119.767 119.800 -0.051 0.000 2.083 126 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 126 Q C 2.098 178.062 176.000 -0.060 0.000 0.969 126 Q CA 0.765 56.529 55.803 -0.064 0.000 0.838 126 Q CB 0.088 28.770 28.738 -0.093 0.000 0.900 126 Q HN 0.244 nan 8.270 nan 0.000 0.436 127 L N 0.924 122.111 121.223 -0.059 0.000 2.349 127 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 127 L C 2.044 178.911 176.870 -0.006 0.000 1.130 127 L CA 1.435 56.255 54.840 -0.033 0.000 0.791 127 L CB -0.298 41.763 42.059 0.004 0.000 0.918 127 L HN 0.027 nan 8.230 nan 0.000 0.444 128 K N -1.341 119.053 120.400 -0.010 0.000 2.305 128 K HA 0.082 4.402 4.320 -0.000 0.000 0.199 128 K C 2.089 178.684 176.600 -0.008 0.000 1.047 128 K CA 0.544 56.829 56.287 -0.003 0.000 0.976 128 K CB 0.072 32.569 32.500 -0.005 0.000 0.765 128 K HN 0.112 nan 8.250 nan 0.000 0.474 129 S N -0.729 114.960 115.700 -0.018 0.000 2.522 129 S HA 0.103 4.572 4.470 -0.000 0.000 0.227 129 S C 0.813 175.404 174.600 -0.016 0.000 0.986 129 S CA 0.763 58.951 58.200 -0.019 0.000 0.929 129 S CB 0.265 63.448 63.200 -0.029 0.000 0.769 129 S HN 0.523 nan 8.310 nan 0.000 0.529 130 G N 1.995 110.787 108.800 -0.013 0.000 2.207 130 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 130 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 130 G C -0.066 174.826 174.900 -0.013 0.000 1.053 130 G CA -0.105 44.992 45.100 -0.005 0.000 0.764 130 G HN 0.716 nan 8.290 nan 0.000 0.495 131 T N -3.220 111.314 114.554 -0.034 0.000 3.225 131 T HA 0.775 5.125 4.350 -0.000 0.000 0.356 131 T C -0.519 174.113 174.700 -0.114 0.000 1.460 131 T CA 0.119 62.185 62.100 -0.055 0.000 1.126 131 T CB 1.585 70.421 68.868 -0.053 0.000 1.321 131 T HN 1.869 nan 8.240 nan 0.000 0.478 132 A N 1.788 124.512 122.820 -0.160 0.000 2.291 132 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 132 A C -0.056 177.368 177.584 -0.267 0.000 1.224 132 A CA -0.757 51.087 52.037 -0.322 0.000 0.821 132 A CB 0.930 19.570 19.000 -0.600 0.000 1.172 132 A HN 0.769 nan 8.150 nan 0.000 0.494 133 S N 1.515 117.073 115.700 -0.237 0.000 2.474 133 S HA 0.479 4.949 4.470 -0.000 0.000 0.321 133 S C -0.212 174.295 174.600 -0.155 0.000 1.080 133 S CA -0.446 57.647 58.200 -0.177 0.000 1.106 133 S CB 1.126 64.255 63.200 -0.119 0.000 0.984 133 S HN 0.568 nan 8.310 nan 0.000 0.464 134 V N 4.236 124.056 119.914 -0.157 0.000 2.407 134 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 134 V C -0.120 176.071 176.094 0.162 0.000 1.037 134 V CA -0.626 61.678 62.300 0.006 0.000 0.900 134 V CB 1.357 33.202 31.823 0.038 0.000 0.983 134 V HN 0.615 nan 8.190 nan 0.000 0.459 135 V N 4.069 124.203 119.914 0.368 0.000 2.448 135 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 135 V C -0.201 176.239 176.094 0.577 0.000 1.025 135 V CA -0.478 62.112 62.300 0.485 0.000 0.859 135 V CB 1.747 33.786 31.823 0.362 0.000 0.988 135 V HN 1.020 nan 8.190 nan 0.000 0.431 136 c N 7.095 126.014 118.600 0.533 0.000 2.298 136 c HA 0.678 5.247 4.570 -0.000 0.000 0.323 136 c C -0.383 173.834 174.090 0.211 0.000 1.284 136 c CA -0.536 55.908 56.329 0.192 0.000 1.577 136 c CB -0.067 42.304 42.510 -0.232 0.000 2.249 136 c HN 0.937 nan 8.230 nan 0.000 0.497 137 L N 6.378 127.729 121.223 0.214 0.000 2.313 137 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 137 L C -1.338 175.668 176.870 0.226 0.000 1.013 137 L CA -0.630 54.375 54.840 0.274 0.000 0.816 137 L CB 1.458 43.756 42.059 0.398 0.000 1.236 137 L HN 0.622 nan 8.230 nan 0.000 0.419 138 L N 5.117 126.459 121.223 0.198 0.000 2.277 138 L HA 0.401 4.740 4.340 -0.000 0.000 0.284 138 L C -0.220 176.875 176.870 0.375 0.000 1.028 138 L CA -0.046 54.881 54.840 0.146 0.000 0.835 138 L CB 1.007 43.007 42.059 -0.098 0.000 1.215 138 L HN 0.478 nan 8.230 nan 0.000 0.425 139 N N 2.820 121.737 118.700 0.362 0.000 2.421 139 N HA 0.318 5.058 4.740 -0.000 0.000 0.285 139 N C -0.554 175.146 175.510 0.317 0.000 1.027 139 N CA -0.302 52.954 53.050 0.344 0.000 0.918 139 N CB 0.648 39.328 38.487 0.323 0.000 1.152 139 N HN 0.510 nan 8.380 nan 0.000 0.485 140 N N 1.742 120.557 118.700 0.192 0.000 2.586 140 N HA -0.239 4.500 4.740 -0.000 0.000 0.282 140 N C -1.271 174.333 175.510 0.157 0.000 1.171 140 N CA 0.510 53.606 53.050 0.078 0.000 0.733 140 N CB -1.182 37.350 38.487 0.075 0.000 0.910 140 N HN 0.405 nan 8.380 nan 0.000 0.548 141 F N -0.382 119.608 119.950 0.066 0.000 2.679 141 F HA 0.871 5.398 4.527 -0.001 0.000 0.341 141 F C -0.583 175.357 175.800 0.234 0.000 1.095 141 F CA -1.330 56.682 58.000 0.020 0.000 1.004 141 F CB 1.198 40.018 39.000 -0.301 0.000 1.388 141 F HN 0.084 nan 8.300 nan 0.000 0.505 142 Y N 1.068 121.637 120.300 0.448 0.000 2.521 142 Y HA 0.436 4.985 4.550 -0.000 0.000 0.326 142 Y C -3.055 173.178 175.900 0.556 0.000 1.176 142 Y CA -2.019 56.340 58.100 0.433 0.000 1.079 142 Y CB 2.053 40.635 38.460 0.203 0.000 1.341 142 Y HN 0.546 nan 8.280 nan 0.000 0.456 143 P HA 0.168 nan 4.420 nan 0.000 0.277 143 P C 0.134 177.418 177.300 -0.026 0.000 1.276 143 P CA 0.029 62.602 63.100 -0.877 0.000 0.788 143 P CB 1.137 32.499 31.700 -0.563 0.000 1.114 144 R N -0.389 120.019 120.500 -0.154 0.000 2.096 144 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 144 R C 0.235 176.608 176.300 0.121 0.000 1.127 144 R CA 1.183 57.196 56.100 -0.146 0.000 0.968 144 R CB -0.419 29.482 30.300 -0.665 0.000 0.861 144 R HN 0.492 nan 8.270 nan 0.000 0.440 145 E N 0.127 120.347 120.200 0.033 0.000 2.480 145 E HA 0.170 4.520 4.350 -0.000 0.000 0.258 145 E C -1.010 175.649 176.600 0.098 0.000 0.984 145 E CA 0.656 57.077 56.400 0.034 0.000 0.930 145 E CB 1.259 30.942 29.700 -0.028 0.000 0.936 145 E HN 0.381 nan 8.360 nan 0.000 0.466 146 A N 3.285 126.136 122.820 0.051 0.000 2.574 146 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 146 A C -1.078 176.485 177.584 -0.036 0.000 1.062 146 A CA -0.875 51.159 52.037 -0.006 0.000 0.686 146 A CB 1.614 20.495 19.000 -0.199 0.000 1.285 146 A HN 0.256 nan 8.150 nan 0.000 0.403 147 K N 1.066 121.434 120.400 -0.054 0.000 2.207 147 K HA 0.729 5.049 4.320 -0.000 0.000 0.255 147 K C -1.516 175.040 176.600 -0.074 0.000 0.941 147 K CA -0.362 55.897 56.287 -0.045 0.000 0.825 147 K CB 1.744 34.221 32.500 -0.038 0.000 1.119 147 K HN 0.596 nan 8.250 nan 0.000 0.430 148 V N 3.875 123.756 119.914 -0.054 0.000 2.623 148 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 148 V C -0.869 175.187 176.094 -0.063 0.000 1.054 148 V CA -0.895 61.345 62.300 -0.100 0.000 0.882 148 V CB 1.923 33.697 31.823 -0.082 0.000 1.002 148 V HN 0.686 nan 8.190 nan 0.000 0.424 149 Q N 2.984 122.707 119.800 -0.129 0.000 2.304 149 Q HA 0.464 4.804 4.340 -0.000 0.000 0.270 149 Q C -1.718 174.226 176.000 -0.094 0.000 1.035 149 Q CA -0.493 55.289 55.803 -0.036 0.000 0.781 149 Q CB 2.810 31.537 28.738 -0.019 0.000 1.261 149 Q HN 0.714 nan 8.270 nan 0.000 0.444 150 W N 2.179 123.495 121.300 0.026 0.000 2.365 150 W HA 0.414 5.074 4.660 -0.000 0.000 0.316 150 W C 0.019 176.548 176.519 0.016 0.000 1.164 150 W CA -0.350 57.021 57.345 0.042 0.000 1.204 150 W CB 1.067 30.569 29.460 0.071 0.000 1.213 150 W HN 0.204 nan 8.180 nan 0.000 0.539 151 K N 2.661 123.190 120.400 0.215 0.000 2.579 151 K HA 0.458 4.777 4.320 -0.000 0.000 0.250 151 K C -1.394 175.223 176.600 0.027 0.000 0.952 151 K CA -0.823 55.512 56.287 0.081 0.000 0.857 151 K CB 1.998 34.502 32.500 0.007 0.000 1.123 151 K HN 0.148 nan 8.250 nan 0.000 0.433 152 V N 3.674 123.548 119.914 -0.066 0.000 2.328 152 V HA 0.091 4.211 4.120 -0.000 0.000 0.278 152 V C 0.067 175.960 176.094 -0.336 0.000 1.021 152 V CA -0.513 61.607 62.300 -0.301 0.000 0.838 152 V CB 0.953 32.538 31.823 -0.396 0.000 0.999 152 V HN 0.876 nan 8.190 nan 0.000 0.447 153 D N 4.524 124.728 120.400 -0.326 0.000 2.689 153 D HA -0.211 4.429 4.640 -0.000 0.000 0.237 153 D C 0.955 177.169 176.300 -0.143 0.000 1.148 153 D CA 1.006 54.873 54.000 -0.221 0.000 0.656 153 D CB -0.656 40.021 40.800 -0.206 0.000 1.050 153 D HN 0.880 nan 8.370 nan 0.000 0.426 154 N N -2.009 116.620 118.700 -0.118 0.000 2.741 154 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 154 N C -0.406 175.065 175.510 -0.065 0.000 1.112 154 N CA 1.247 54.252 53.050 -0.075 0.000 0.750 154 N CB -0.880 37.569 38.487 -0.062 0.000 1.119 154 N HN 0.548 nan 8.380 nan 0.000 0.561 155 A N 0.844 123.614 122.820 -0.083 0.000 2.256 155 A HA 0.465 4.784 4.320 -0.000 0.000 0.317 155 A C 0.422 177.990 177.584 -0.026 0.000 1.318 155 A CA -0.493 51.505 52.037 -0.065 0.000 0.894 155 A CB 0.721 19.655 19.000 -0.110 0.000 1.165 155 A HN 0.226 nan 8.150 nan 0.000 0.525 156 L N 3.588 124.810 121.223 -0.003 0.000 2.678 156 L HA 0.042 4.382 4.340 -0.000 0.000 0.276 156 L C 0.251 177.148 176.870 0.044 0.000 1.142 156 L CA 0.810 55.667 54.840 0.029 0.000 0.961 156 L CB -0.335 41.737 42.059 0.022 0.000 1.291 156 L HN 0.703 nan 8.230 nan 0.000 0.476 157 Q N 2.925 122.775 119.800 0.084 0.000 2.396 157 Q HA 0.498 4.838 4.340 -0.000 0.000 0.221 157 Q C -0.032 176.019 176.000 0.085 0.000 1.025 157 Q CA -0.168 55.682 55.803 0.078 0.000 0.946 157 Q CB 1.436 30.235 28.738 0.102 0.000 1.224 157 Q HN 0.732 nan 8.270 nan 0.000 0.539 158 S N -3.012 112.721 115.700 0.056 0.000 2.604 158 S HA 0.518 4.987 4.470 -0.000 0.000 0.296 158 S C 0.248 174.865 174.600 0.028 0.000 1.097 158 S CA -0.150 58.081 58.200 0.052 0.000 0.883 158 S CB 0.973 64.202 63.200 0.048 0.000 1.081 158 S HN 1.001 nan 8.310 nan 0.000 0.448 159 G N 2.639 111.454 108.800 0.025 0.000 2.241 159 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.244 159 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.244 159 G C 0.181 175.077 174.900 -0.007 0.000 0.998 159 G CA 0.503 45.611 45.100 0.012 0.000 0.621 159 G HN 1.571 nan 8.290 nan 0.000 0.519 160 N N 0.556 119.239 118.700 -0.027 0.000 2.238 160 N HA 0.403 5.143 4.740 -0.000 0.000 0.222 160 N C 0.327 175.758 175.510 -0.132 0.000 1.133 160 N CA 0.617 53.626 53.050 -0.067 0.000 0.854 160 N CB 0.523 38.968 38.487 -0.069 0.000 1.041 160 N HN 0.894 nan 8.380 nan 0.000 0.510 161 S N -0.850 114.795 115.700 -0.091 0.000 2.570 161 S HA 0.608 5.078 4.470 -0.000 0.000 0.286 161 S C -0.977 173.629 174.600 0.009 0.000 1.099 161 S CA -0.824 57.317 58.200 -0.098 0.000 0.913 161 S CB 2.243 65.394 63.200 -0.081 0.000 1.085 161 S HN 0.122 nan 8.310 nan 0.000 0.480 162 Q N 0.734 120.557 119.800 0.039 0.000 2.263 162 Q HA 0.354 4.694 4.340 -0.000 0.000 0.266 162 Q C -1.333 174.729 176.000 0.104 0.000 1.002 162 Q CA -0.348 55.492 55.803 0.061 0.000 0.790 162 Q CB 2.526 31.282 28.738 0.031 0.000 1.272 162 Q HN 0.737 nan 8.270 nan 0.000 0.435 163 E N 0.945 121.213 120.200 0.112 0.000 2.313 163 E HA 0.496 4.845 4.350 -0.000 0.000 0.272 163 E C -0.763 175.896 176.600 0.098 0.000 1.038 163 E CA -0.337 56.138 56.400 0.126 0.000 0.863 163 E CB 1.764 31.536 29.700 0.119 0.000 1.060 163 E HN 0.252 nan 8.360 nan 0.000 0.402 164 S N 1.355 117.120 115.700 0.108 0.000 2.575 164 S HA 0.437 4.907 4.470 -0.000 0.000 0.278 164 S C -1.362 173.303 174.600 0.109 0.000 1.139 164 S CA -0.697 57.557 58.200 0.091 0.000 0.954 164 S CB 1.163 64.412 63.200 0.080 0.000 1.054 164 S HN 0.225 nan 8.310 nan 0.000 0.483 165 V N 4.118 124.087 119.914 0.091 0.000 2.540 165 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 165 V C 0.779 176.930 176.094 0.096 0.000 1.035 165 V CA -0.773 61.588 62.300 0.102 0.000 0.873 165 V CB 1.628 33.486 31.823 0.058 0.000 0.992 165 V HN 1.013 nan 8.190 nan 0.000 0.428 166 T N 1.253 115.880 114.554 0.121 0.000 2.726 166 T HA 0.352 4.701 4.350 -0.000 0.000 0.294 166 T C 0.088 174.897 174.700 0.181 0.000 1.013 166 T CA -0.621 61.552 62.100 0.121 0.000 0.996 166 T CB 0.778 69.706 68.868 0.100 0.000 1.016 166 T HN 0.593 nan 8.240 nan 0.000 0.529 167 E N 0.620 120.910 120.200 0.151 0.000 2.392 167 E HA 0.079 4.428 4.350 -0.000 0.000 0.259 167 E C 0.187 176.905 176.600 0.197 0.000 1.108 167 E CA -0.301 56.213 56.400 0.189 0.000 0.916 167 E CB 0.507 30.278 29.700 0.117 0.000 0.989 167 E HN 0.751 nan 8.360 nan 0.000 0.432 168 Q N 1.711 121.630 119.800 0.198 0.000 2.274 168 Q HA -0.040 4.300 4.340 -0.000 0.000 0.280 168 Q C -0.392 175.529 176.000 -0.132 0.000 1.047 168 Q CA -0.113 55.518 55.803 -0.287 0.000 0.907 168 Q CB 0.494 29.050 28.738 -0.304 0.000 1.171 168 Q HN 0.139 nan 8.270 nan 0.000 0.381 169 K N 1.821 122.096 120.400 -0.209 0.000 2.511 169 K HA -0.071 4.249 4.320 -0.000 0.000 0.280 169 K C 0.495 177.042 176.600 -0.089 0.000 1.008 169 K CA 0.885 57.107 56.287 -0.108 0.000 1.050 169 K CB 0.482 32.906 32.500 -0.126 0.000 0.889 169 K HN 0.700 nan 8.250 nan 0.000 0.484 170 S N 3.289 118.959 115.700 -0.050 0.000 2.603 170 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 170 S C 0.793 175.317 174.600 -0.127 0.000 0.967 170 S CA 0.041 58.178 58.200 -0.106 0.000 0.920 170 S CB 0.044 63.193 63.200 -0.085 0.000 0.773 170 S HN 0.519 nan 8.310 nan 0.000 0.529 171 K N 1.938 122.281 120.400 -0.096 0.000 2.309 171 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 171 K C 0.942 177.488 176.600 -0.092 0.000 1.114 171 K CA 1.443 57.678 56.287 -0.086 0.000 0.912 171 K CB -0.587 31.877 32.500 -0.060 0.000 1.198 171 K HN 0.583 nan 8.250 nan 0.000 0.471 172 D N -0.568 119.777 120.400 -0.091 0.000 2.369 172 D HA 0.097 4.736 4.640 -0.000 0.000 0.211 172 D C -0.165 176.057 176.300 -0.130 0.000 1.077 172 D CA 0.006 53.950 54.000 -0.093 0.000 0.842 172 D CB 0.496 41.257 40.800 -0.065 0.000 0.947 172 D HN -0.114 nan 8.370 nan 0.000 0.509 173 S N -0.720 114.884 115.700 -0.159 0.000 3.635 173 S HA -0.184 4.286 4.470 -0.000 0.000 0.328 173 S C 0.479 174.931 174.600 -0.247 0.000 1.135 173 S CA 0.978 59.051 58.200 -0.211 0.000 0.942 173 S CB -2.469 60.603 63.200 -0.214 0.000 0.930 173 S HN 0.831 nan 8.310 nan 0.000 0.512 174 T N -1.567 112.841 114.554 -0.243 0.000 2.923 174 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 174 T C -0.491 173.926 174.700 -0.473 0.000 0.995 174 T CA -0.596 61.365 62.100 -0.232 0.000 0.985 174 T CB 1.198 69.999 68.868 -0.110 0.000 1.114 174 T HN 0.140 nan 8.240 nan 0.000 0.548 175 Y N -0.919 119.120 120.300 -0.436 0.000 2.570 175 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 175 Y C 0.203 175.553 175.900 -0.915 0.000 1.014 175 Y CA -0.926 56.799 58.100 -0.625 0.000 1.063 175 Y CB 2.788 40.817 38.460 -0.719 0.000 1.272 175 Y HN 0.800 nan 8.280 nan 0.000 0.477 176 S N 2.001 117.582 115.700 -0.199 0.000 2.541 176 S HA 0.712 5.182 4.470 -0.000 0.000 0.280 176 S C -1.816 172.947 174.600 0.271 0.000 1.112 176 S CA -0.715 57.544 58.200 0.100 0.000 0.925 176 S CB 1.680 64.951 63.200 0.118 0.000 1.067 176 S HN 0.574 nan 8.310 nan 0.000 0.479 177 L N 2.870 124.363 121.223 0.450 0.000 2.410 177 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 177 L C -0.744 176.270 176.870 0.240 0.000 0.983 177 L CA -0.296 54.737 54.840 0.322 0.000 0.822 177 L CB 1.875 44.156 42.059 0.370 0.000 1.285 177 L HN 0.703 nan 8.230 nan 0.000 0.409 178 S N 2.316 118.134 115.700 0.197 0.000 2.433 178 S HA 0.548 5.017 4.470 -0.000 0.000 0.310 178 S C -0.411 174.315 174.600 0.210 0.000 1.097 178 S CA -0.570 57.750 58.200 0.199 0.000 1.103 178 S CB 1.530 64.828 63.200 0.164 0.000 0.992 178 S HN 0.625 nan 8.310 nan 0.000 0.469 179 S N 2.932 118.798 115.700 0.276 0.000 2.474 179 S HA 0.572 5.041 4.470 -0.000 0.000 0.321 179 S C -0.542 174.378 174.600 0.532 0.000 1.080 179 S CA -0.449 57.985 58.200 0.389 0.000 1.106 179 S CB 0.420 63.881 63.200 0.436 0.000 0.984 179 S HN 0.798 nan 8.310 nan 0.000 0.464 180 T N 5.616 120.337 114.554 0.279 0.000 2.771 180 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 180 T C -0.801 173.764 174.700 -0.225 0.000 0.982 180 T CA -0.437 61.712 62.100 0.082 0.000 0.978 180 T CB 1.010 69.903 68.868 0.041 0.000 0.930 180 T HN 0.503 nan 8.240 nan 0.000 0.447 181 L N 4.261 125.114 121.223 -0.616 0.000 2.287 181 L HA 0.584 4.923 4.340 -0.000 0.000 0.287 181 L C -0.187 176.431 176.870 -0.420 0.000 1.022 181 L CA 0.097 54.439 54.840 -0.830 0.000 0.814 181 L CB 0.975 42.068 42.059 -1.610 0.000 1.217 181 L HN 0.608 nan 8.230 nan 0.000 0.420 182 T N 5.638 120.031 114.554 -0.268 0.000 2.895 182 T HA 0.846 5.196 4.350 -0.000 0.000 0.283 182 T C -0.765 173.871 174.700 -0.106 0.000 1.014 182 T CA -0.442 61.560 62.100 -0.163 0.000 1.037 182 T CB 1.543 70.344 68.868 -0.111 0.000 1.006 182 T HN 0.413 nan 8.240 nan 0.000 0.468 183 L N 1.262 122.442 121.223 -0.072 0.000 2.775 183 L HA 0.518 4.858 4.340 -0.000 0.000 0.263 183 L C 0.049 176.922 176.870 0.004 0.000 1.017 183 L CA -0.889 53.951 54.840 -0.001 0.000 0.891 183 L CB 2.075 44.181 42.059 0.078 0.000 1.482 183 L HN 0.788 nan 8.230 nan 0.000 0.410 184 S N -0.610 115.113 115.700 0.038 0.000 2.617 184 S HA 0.304 4.774 4.470 -0.000 0.000 0.269 184 S C 0.926 175.569 174.600 0.071 0.000 1.292 184 S CA -0.359 57.862 58.200 0.034 0.000 1.010 184 S CB 1.245 64.464 63.200 0.033 0.000 0.944 184 S HN 0.726 nan 8.310 nan 0.000 0.536 185 K N 0.995 121.429 120.400 0.055 0.000 2.144 185 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 185 K C 1.992 178.665 176.600 0.122 0.000 1.047 185 K CA 1.639 57.981 56.287 0.093 0.000 0.927 185 K CB -0.878 31.657 32.500 0.059 0.000 0.716 185 K HN 0.764 nan 8.250 nan 0.000 0.454 186 A N 1.681 124.548 122.820 0.078 0.000 1.828 186 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 186 A C 1.665 179.286 177.584 0.060 0.000 1.203 186 A CA 2.147 54.217 52.037 0.054 0.000 0.614 186 A CB -1.042 17.976 19.000 0.030 0.000 0.844 186 A HN 0.502 nan 8.150 nan 0.000 0.445 187 D N -1.684 118.767 120.400 0.085 0.000 2.157 187 D HA -0.250 4.389 4.640 -0.000 0.000 0.191 187 D C 1.714 178.141 176.300 0.212 0.000 1.004 187 D CA 2.030 56.100 54.000 0.118 0.000 0.854 187 D CB -0.397 40.519 40.800 0.193 0.000 0.936 187 D HN 0.568 nan 8.370 nan 0.000 0.446 188 Y N 1.588 121.979 120.300 0.151 0.000 2.030 188 Y HA -0.210 4.340 4.550 -0.001 0.000 0.274 188 Y C 1.576 177.604 175.900 0.213 0.000 1.153 188 Y CA 1.656 59.886 58.100 0.217 0.000 1.115 188 Y CB -0.334 38.163 38.460 0.062 0.000 0.969 188 Y HN -0.014 nan 8.280 nan 0.000 0.488 189 E N 0.170 120.400 120.200 0.051 0.000 2.520 189 E HA -0.133 4.217 4.350 -0.000 0.000 0.201 189 E C 1.259 177.798 176.600 -0.102 0.000 1.122 189 E CA 0.300 56.659 56.400 -0.068 0.000 0.896 189 E CB -0.110 29.615 29.700 0.042 0.000 0.891 189 E HN 0.388 nan 8.360 nan 0.000 0.533 190 K N 0.225 120.526 120.400 -0.166 0.000 2.402 190 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 190 K C -0.277 176.027 176.600 -0.493 0.000 1.056 190 K CA -0.009 56.091 56.287 -0.311 0.000 1.069 190 K CB 0.561 32.839 32.500 -0.371 0.000 0.888 190 K HN 0.040 nan 8.250 nan 0.000 0.546 191 H N -0.430 118.591 119.070 -0.082 0.000 2.797 191 H HA 0.171 4.727 4.556 -0.001 0.000 0.372 191 H C 0.028 175.194 175.328 -0.270 0.000 1.168 191 H CA -0.568 55.360 56.048 -0.200 0.000 1.163 191 H CB 2.246 31.823 29.762 -0.309 0.000 1.778 191 H HN -0.127 nan 8.280 nan 0.000 0.551 192 K N 0.921 121.214 120.400 -0.180 0.000 2.118 192 K HA 0.128 4.448 4.320 -0.000 0.000 0.214 192 K C 0.211 176.617 176.600 -0.324 0.000 1.023 192 K CA 0.296 56.466 56.287 -0.195 0.000 0.948 192 K CB 0.226 32.646 32.500 -0.133 0.000 0.851 192 K HN 0.178 nan 8.250 nan 0.000 0.455 193 V N 1.593 121.278 119.914 -0.382 0.000 2.607 193 V HA 0.258 4.378 4.120 -0.000 0.000 0.289 193 V C -1.634 174.078 176.094 -0.637 0.000 1.053 193 V CA -0.511 61.551 62.300 -0.396 0.000 0.996 193 V CB 0.672 32.357 31.823 -0.230 0.000 0.995 193 V HN 0.296 nan 8.190 nan 0.000 0.476 194 Y N 5.298 125.337 120.300 -0.436 0.000 2.332 194 Y HA 0.762 5.312 4.550 -0.001 0.000 0.326 194 Y C 0.372 176.198 175.900 -0.122 0.000 0.978 194 Y CA -0.015 57.905 58.100 -0.300 0.000 1.205 194 Y CB 1.774 39.922 38.460 -0.519 0.000 1.131 194 Y HN 0.908 nan 8.280 nan 0.000 0.462 195 A N 1.411 124.312 122.820 0.134 0.000 2.346 195 A HA 0.788 5.108 4.320 -0.000 0.000 0.313 195 A C -1.158 176.426 177.584 -0.000 0.000 1.140 195 A CA -0.708 51.371 52.037 0.070 0.000 0.826 195 A CB 1.314 20.306 19.000 -0.013 0.000 1.332 195 A HN 0.815 nan 8.150 nan 0.000 0.457 196 c N 1.010 119.501 118.600 -0.181 0.000 2.654 196 c HA 0.573 5.142 4.570 -0.000 0.000 0.315 196 c C -0.315 173.585 174.090 -0.315 0.000 1.054 196 c CA -0.425 55.616 56.329 -0.481 0.000 1.419 196 c CB -0.857 41.269 42.510 -0.641 0.000 1.889 196 c HN 0.924 nan 8.230 nan 0.000 0.447 197 E N 4.227 124.274 120.200 -0.255 0.000 2.180 197 E HA 0.504 4.854 4.350 -0.000 0.000 0.283 197 E C -0.765 175.725 176.600 -0.184 0.000 1.061 197 E CA -0.112 56.185 56.400 -0.172 0.000 0.861 197 E CB 0.879 30.513 29.700 -0.110 0.000 1.056 197 E HN 0.636 nan 8.360 nan 0.000 0.407 198 V N 4.126 123.938 119.914 -0.169 0.000 2.547 198 V HA 0.405 4.524 4.120 -0.000 0.000 0.299 198 V C -0.141 175.886 176.094 -0.111 0.000 1.040 198 V CA -0.578 61.625 62.300 -0.162 0.000 0.913 198 V CB 2.108 33.816 31.823 -0.192 0.000 0.992 198 V HN 0.746 nan 8.190 nan 0.000 0.449 199 T N 3.508 118.007 114.554 -0.092 0.000 2.937 199 T HA 0.581 4.930 4.350 -0.000 0.000 0.297 199 T C -1.003 173.693 174.700 -0.006 0.000 0.991 199 T CA -0.406 61.664 62.100 -0.050 0.000 0.990 199 T CB 1.158 69.996 68.868 -0.049 0.000 0.991 199 T HN 0.862 nan 8.240 nan 0.000 0.440 200 H N 0.775 119.779 119.070 -0.111 0.000 2.931 200 H HA 0.467 5.023 4.556 -0.001 0.000 0.331 200 H C 0.895 176.195 175.328 -0.046 0.000 1.273 200 H CA -0.606 55.382 56.048 -0.101 0.000 1.171 200 H CB 1.950 31.633 29.762 -0.131 0.000 1.898 200 H HN 0.505 nan 8.280 nan 0.000 0.562 201 Q N 0.162 119.600 119.800 -0.602 0.000 2.163 201 Q HA 0.059 4.399 4.340 -0.000 0.000 0.198 201 Q C 1.589 177.554 176.000 -0.058 0.000 0.954 201 Q CA 1.230 56.861 55.803 -0.286 0.000 0.851 201 Q CB -0.124 28.419 28.738 -0.324 0.000 0.928 201 Q HN 0.878 nan 8.270 nan 0.000 0.459 202 G N 0.734 109.607 108.800 0.122 0.000 2.448 202 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 202 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 202 G C 0.497 175.468 174.900 0.118 0.000 1.135 202 G CA 0.011 45.222 45.100 0.186 0.000 0.784 202 G HN 0.201 nan 8.290 nan 0.000 0.543 203 L N 1.707 123.000 121.223 0.116 0.000 2.313 203 L HA 0.200 4.540 4.340 -0.000 0.000 0.282 203 L C 1.522 178.405 176.870 0.020 0.000 1.092 203 L CA -0.691 54.179 54.840 0.050 0.000 0.831 203 L CB 1.564 43.642 42.059 0.032 0.000 1.159 203 L HN 0.061 nan 8.230 nan 0.000 0.442 204 S N 1.491 117.197 115.700 0.010 0.000 2.398 204 S HA -0.121 4.349 4.470 -0.000 0.000 0.220 204 S C 0.771 175.366 174.600 -0.009 0.000 1.038 204 S CA 1.096 59.295 58.200 -0.000 0.000 1.080 204 S CB 0.010 63.208 63.200 -0.002 0.000 1.039 204 S HN 0.716 nan 8.310 nan 0.000 0.419 205 S N 1.800 117.491 115.700 -0.015 0.000 2.681 205 S HA 0.514 4.984 4.470 -0.000 0.000 0.299 205 S C -2.697 171.885 174.600 -0.030 0.000 1.113 205 S CA -1.218 56.968 58.200 -0.022 0.000 1.013 205 S CB 1.001 64.187 63.200 -0.024 0.000 1.076 205 S HN 0.100 nan 8.310 nan 0.000 0.534 206 P HA 0.113 nan 4.420 nan 0.000 0.264 206 P C -1.223 176.040 177.300 -0.062 0.000 1.193 206 P CA -0.056 63.013 63.100 -0.051 0.000 0.763 206 P CB 0.242 31.911 31.700 -0.053 0.000 0.810 207 V N 4.875 124.742 119.914 -0.079 0.000 2.348 207 V HA 0.171 4.290 4.120 -0.000 0.000 0.270 207 V C 0.365 176.390 176.094 -0.115 0.000 1.037 207 V CA 0.043 62.287 62.300 -0.095 0.000 0.872 207 V CB 0.718 32.475 31.823 -0.109 0.000 1.002 207 V HN 0.534 nan 8.190 nan 0.000 0.464 208 T N 5.810 120.304 114.554 -0.100 0.000 2.795 208 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 208 T C -0.268 174.373 174.700 -0.098 0.000 0.980 208 T CA -0.823 61.214 62.100 -0.105 0.000 1.012 208 T CB 1.186 70.006 68.868 -0.080 0.000 0.936 208 T HN 0.374 nan 8.240 nan 0.000 0.457 209 K N 2.847 123.183 120.400 -0.107 0.000 2.502 209 K HA 0.570 4.890 4.320 -0.000 0.000 0.254 209 K C -0.537 176.068 176.600 0.008 0.000 0.947 209 K CA -0.580 55.664 56.287 -0.072 0.000 0.834 209 K CB 1.964 34.389 32.500 -0.124 0.000 1.112 209 K HN 0.835 nan 8.250 nan 0.000 0.427 210 S N 1.598 117.336 115.700 0.062 0.000 2.632 210 S HA 0.843 5.313 4.470 -0.000 0.000 0.289 210 S C -0.657 174.091 174.600 0.246 0.000 1.115 210 S CA -0.889 57.395 58.200 0.141 0.000 0.889 210 S CB 1.310 64.526 63.200 0.025 0.000 1.116 210 S HN 0.422 nan 8.310 nan 0.000 0.486 211 F N -0.880 119.145 119.950 0.125 0.000 2.601 211 F HA 0.673 5.200 4.527 -0.001 0.000 0.309 211 F C -1.059 174.843 175.800 0.170 0.000 1.089 211 F CA -1.175 56.903 58.000 0.131 0.000 0.940 211 F CB 1.006 40.095 39.000 0.148 0.000 1.273 211 F HN 0.463 nan 8.300 nan 0.000 0.450 212 N N 2.352 121.122 118.700 0.117 0.000 2.434 212 N HA 0.158 4.898 4.740 -0.000 0.000 0.272 212 N C -0.492 175.111 175.510 0.155 0.000 1.040 212 N CA -0.534 52.528 53.050 0.020 0.000 0.956 212 N CB 1.521 40.032 38.487 0.040 0.000 1.108 212 N HN 0.613 nan 8.380 nan 0.000 0.481 213 R N 2.142 122.694 120.500 0.086 0.000 2.457 213 R HA 0.225 4.564 4.340 -0.000 0.000 0.335 213 R C 0.123 176.503 176.300 0.134 0.000 1.003 213 R CA 0.435 56.643 56.100 0.181 0.000 1.003 213 R CB -1.019 29.280 30.300 -0.002 0.000 0.950 213 R HN 0.843 nan 8.270 nan 0.000 0.428 214 G N 0.000 108.923 108.800 0.205 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 45.183 45.100 0.138 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925