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 2vwe_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIQMTQTTSS LSASLGDRVT IScRASQDIS NFLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GKTLPPTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KEINVKWKID DATA SEQUENCE GSERQNGVLD SWTEQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 2.558 123.120 120.570 -0.013 0.000 2.388 2 I HA 0.176 4.346 4.170 -0.000 0.000 0.281 2 I C 0.341 176.452 176.117 -0.010 0.000 1.046 2 I CA -0.433 60.857 61.300 -0.016 0.000 1.187 2 I CB 0.803 38.784 38.000 -0.032 0.000 1.351 2 I HN 0.490 nan 8.210 nan 0.000 0.472 3 Q N 4.326 124.128 119.800 0.003 0.000 2.262 3 Q HA -0.006 4.334 4.340 -0.000 0.000 0.298 3 Q C -0.250 175.758 176.000 0.014 0.000 1.083 3 Q CA 0.468 56.280 55.803 0.015 0.000 0.962 3 Q CB 0.730 29.481 28.738 0.022 0.000 1.104 3 Q HN 0.441 nan 8.270 nan 0.000 0.376 4 M N 3.240 122.852 119.600 0.020 0.000 2.055 4 M HA 0.159 4.639 4.480 -0.000 0.000 0.347 4 M C -1.057 175.273 176.300 0.050 0.000 1.123 4 M CA 0.136 55.445 55.300 0.015 0.000 1.035 4 M CB 1.105 33.700 32.600 -0.009 0.000 1.484 4 M HN 0.249 nan 8.290 nan 0.000 0.428 5 T N 4.416 119.001 114.554 0.052 0.000 2.743 5 T HA 0.349 4.698 4.350 -0.000 0.000 0.292 5 T C -0.540 174.212 174.700 0.087 0.000 0.972 5 T CA -0.481 61.659 62.100 0.068 0.000 0.967 5 T CB 0.630 69.533 68.868 0.058 0.000 0.926 5 T HN 0.633 nan 8.240 nan 0.000 0.459 6 Q N 2.375 122.237 119.800 0.103 0.000 2.456 6 Q HA 0.274 4.613 4.340 -0.000 0.000 0.252 6 Q C -0.064 175.997 176.000 0.101 0.000 1.042 6 Q CA -0.478 55.399 55.803 0.124 0.000 0.766 6 Q CB 0.478 29.308 28.738 0.154 0.000 1.196 6 Q HN 0.646 nan 8.270 nan 0.000 0.504 7 T N 1.175 115.782 114.554 0.089 0.000 3.366 7 T HA 0.100 4.450 4.350 -0.000 0.000 0.249 7 T C 0.074 174.809 174.700 0.059 0.000 1.028 7 T CA 0.096 62.236 62.100 0.066 0.000 0.938 7 T CB -0.001 68.900 68.868 0.056 0.000 1.046 7 T HN 0.402 nan 8.240 nan 0.000 0.587 8 T N 0.333 114.926 114.554 0.066 0.000 2.993 8 T HA 0.480 4.829 4.350 -0.000 0.000 0.312 8 T C 0.685 175.415 174.700 0.050 0.000 1.115 8 T CA -0.181 61.951 62.100 0.053 0.000 1.027 8 T CB 1.632 70.531 68.868 0.051 0.000 1.116 8 T HN 0.105 nan 8.240 nan 0.000 0.464 9 S N 2.291 118.012 115.700 0.036 0.000 2.979 9 S HA 0.261 4.731 4.470 -0.000 0.000 0.243 9 S C 0.813 175.430 174.600 0.027 0.000 1.036 9 S CA 0.394 58.610 58.200 0.028 0.000 0.846 9 S CB -0.440 62.773 63.200 0.023 0.000 0.806 9 S HN 0.990 nan 8.310 nan 0.000 0.568 10 S N 2.388 118.101 115.700 0.022 0.000 2.474 10 S HA 0.671 5.140 4.470 -0.000 0.000 0.276 10 S C -0.808 173.812 174.600 0.033 0.000 1.227 10 S CA -0.572 57.641 58.200 0.022 0.000 1.050 10 S CB 0.703 63.905 63.200 0.004 0.000 0.939 10 S HN 0.506 nan 8.310 nan 0.000 0.490 11 L N 2.901 124.153 121.223 0.049 0.000 2.528 11 L HA 0.645 4.985 4.340 -0.000 0.000 0.267 11 L C -0.751 176.162 176.870 0.073 0.000 0.961 11 L CA 0.067 54.939 54.840 0.053 0.000 0.866 11 L CB 2.079 44.169 42.059 0.052 0.000 1.248 11 L HN 0.803 nan 8.230 nan 0.000 0.404 12 S N 3.498 119.241 115.700 0.072 0.000 2.605 12 S HA 0.978 5.448 4.470 -0.000 0.000 0.308 12 S C -0.974 173.672 174.600 0.077 0.000 1.113 12 S CA 0.114 58.375 58.200 0.103 0.000 1.049 12 S CB 1.214 64.501 63.200 0.144 0.000 1.001 12 S HN 0.993 nan 8.310 nan 0.000 0.480 13 A N 3.277 126.135 122.820 0.064 0.000 2.515 13 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 13 A C -0.170 177.425 177.584 0.018 0.000 1.059 13 A CA -0.671 51.385 52.037 0.031 0.000 0.698 13 A CB 1.537 20.540 19.000 0.005 0.000 1.289 13 A HN 0.681 nan 8.150 nan 0.000 0.404 14 S N 0.193 115.895 115.700 0.003 0.000 2.608 14 S HA 0.422 4.892 4.470 -0.000 0.000 0.261 14 S C 0.313 174.897 174.600 -0.028 0.000 1.314 14 S CA -0.384 57.806 58.200 -0.016 0.000 0.992 14 S CB 0.167 63.357 63.200 -0.016 0.000 0.935 14 S HN 0.527 nan 8.310 nan 0.000 0.564 15 L N 1.544 122.746 121.223 -0.036 0.000 2.453 15 L HA 0.346 4.685 4.340 -0.000 0.000 0.272 15 L C 1.374 178.219 176.870 -0.042 0.000 1.182 15 L CA 0.313 55.129 54.840 -0.040 0.000 0.858 15 L CB -0.302 41.732 42.059 -0.041 0.000 1.120 15 L HN 1.021 nan 8.230 nan 0.000 0.474 16 G N 1.981 110.749 108.800 -0.052 0.000 2.225 16 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 16 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 16 G C -0.467 174.397 174.900 -0.060 0.000 1.060 16 G CA -0.292 44.774 45.100 -0.057 0.000 0.833 16 G HN 0.670 nan 8.290 nan 0.000 0.498 17 D N -1.061 119.299 120.400 -0.067 0.000 2.252 17 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 17 D C 0.559 176.805 176.300 -0.089 0.000 1.009 17 D CA -0.718 53.243 54.000 -0.065 0.000 0.870 17 D CB 0.882 41.653 40.800 -0.049 0.000 1.251 17 D HN 0.281 nan 8.370 nan 0.000 0.460 18 R N 1.828 122.277 120.500 -0.084 0.000 2.345 18 R HA 0.290 4.630 4.340 -0.000 0.000 0.331 18 R C -1.284 174.955 176.300 -0.103 0.000 1.067 18 R CA -0.121 55.919 56.100 -0.101 0.000 0.962 18 R CB -0.104 30.146 30.300 -0.082 0.000 0.987 18 R HN 0.180 nan 8.270 nan 0.000 0.451 19 V N 4.582 124.413 119.914 -0.137 0.000 2.417 19 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 19 V C -0.197 175.795 176.094 -0.169 0.000 1.024 19 V CA -0.605 61.614 62.300 -0.134 0.000 0.861 19 V CB 1.994 33.736 31.823 -0.135 0.000 0.985 19 V HN 0.773 nan 8.190 nan 0.000 0.436 20 T N 6.279 120.754 114.554 -0.132 0.000 2.770 20 T HA 0.683 5.033 4.350 -0.000 0.000 0.283 20 T C -0.350 174.273 174.700 -0.129 0.000 0.988 20 T CA -0.154 61.860 62.100 -0.143 0.000 0.957 20 T CB 0.979 69.792 68.868 -0.093 0.000 0.930 20 T HN 0.391 nan 8.240 nan 0.000 0.443 21 I N 3.399 123.847 120.570 -0.204 0.000 2.382 21 I HA 0.377 4.546 4.170 -0.000 0.000 0.286 21 I C 0.525 176.623 176.117 -0.033 0.000 1.002 21 I CA -0.581 60.638 61.300 -0.134 0.000 1.135 21 I CB 1.403 39.271 38.000 -0.220 0.000 1.288 21 I HN 0.653 nan 8.210 nan 0.000 0.448 22 S N 4.621 120.403 115.700 0.136 0.000 2.638 22 S HA 0.774 5.244 4.470 -0.000 0.000 0.298 22 S C -0.651 174.161 174.600 0.353 0.000 1.111 22 S CA -0.627 57.722 58.200 0.248 0.000 1.027 22 S CB 1.996 65.276 63.200 0.133 0.000 1.064 22 S HN 0.615 nan 8.310 nan 0.000 0.525 23 c N 1.245 120.057 118.600 0.353 0.000 2.783 23 c HA 0.815 5.384 4.570 -0.000 0.000 0.312 23 c C -0.402 173.802 174.090 0.190 0.000 1.182 23 c CA -0.871 55.598 56.329 0.233 0.000 1.432 23 c CB 1.708 44.291 42.510 0.122 0.000 1.933 23 c HN 1.133 nan 8.230 nan 0.000 0.473 24 R N 1.970 122.548 120.500 0.130 0.000 2.750 24 R HA 0.931 5.271 4.340 -0.000 0.000 0.281 24 R C -0.797 175.556 176.300 0.088 0.000 0.972 24 R CA -0.341 55.827 56.100 0.112 0.000 0.912 24 R CB 1.603 31.949 30.300 0.076 0.000 1.187 24 R HN 0.728 nan 8.270 nan 0.000 0.464 25 A N 1.185 124.060 122.820 0.093 0.000 2.309 25 A HA 0.491 4.811 4.320 -0.000 0.000 0.317 25 A C 0.397 178.007 177.584 0.043 0.000 1.134 25 A CA -0.900 51.173 52.037 0.060 0.000 0.866 25 A CB 1.716 20.758 19.000 0.070 0.000 1.329 25 A HN 0.792 nan 8.150 nan 0.000 0.477 26 S N -0.489 115.226 115.700 0.026 0.000 2.406 26 S HA 0.009 4.478 4.470 -0.000 0.000 0.228 26 S C 0.762 175.372 174.600 0.017 0.000 1.020 26 S CA 1.433 59.644 58.200 0.018 0.000 0.965 26 S CB -0.238 62.968 63.200 0.009 0.000 0.798 26 S HN 0.756 nan 8.310 nan 0.000 0.488 27 Q N 0.048 119.859 119.800 0.019 0.000 2.693 27 Q HA 0.441 4.781 4.340 -0.000 0.000 0.306 27 Q C -1.977 174.043 176.000 0.033 0.000 0.969 27 Q CA -0.957 54.856 55.803 0.016 0.000 0.757 27 Q CB 0.475 29.213 28.738 0.001 0.000 1.494 27 Q HN -0.067 nan 8.270 nan 0.000 0.459 28 D N 1.041 121.458 120.400 0.028 0.000 2.346 28 D HA 0.132 4.772 4.640 -0.000 0.000 0.260 28 D C 0.618 176.938 176.300 0.033 0.000 1.252 28 D CA -0.137 53.892 54.000 0.048 0.000 0.895 28 D CB 0.456 41.276 40.800 0.032 0.000 1.097 28 D HN 0.573 nan 8.370 nan 0.000 0.489 29 I N -0.118 120.496 120.570 0.073 0.000 3.883 29 I HA 0.182 4.351 4.170 -0.000 0.000 0.326 29 I C 0.221 176.369 176.117 0.052 0.000 1.283 29 I CA -0.582 60.719 61.300 0.002 0.000 1.161 29 I CB -0.206 37.767 38.000 -0.045 0.000 1.012 29 I HN 0.163 nan 8.210 nan 0.000 0.421 30 S N 2.824 118.604 115.700 0.134 0.000 3.631 30 S HA -0.225 4.245 4.470 -0.000 0.000 0.366 30 S C 0.333 175.121 174.600 0.314 0.000 0.993 30 S CA 0.944 59.259 58.200 0.193 0.000 1.167 30 S CB -1.818 61.458 63.200 0.126 0.000 0.909 30 S HN 0.860 nan 8.310 nan 0.000 0.478 31 N N -1.601 117.248 118.700 0.248 0.000 2.776 31 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 31 N C -0.711 174.509 175.510 -0.484 0.000 1.111 31 N CA 1.242 54.263 53.050 -0.047 0.000 0.711 31 N CB -1.796 36.609 38.487 -0.136 0.000 1.065 31 N HN 0.700 nan 8.380 nan 0.000 0.556 32 F N 0.842 120.533 119.950 -0.431 0.000 2.309 32 F HA 0.518 5.045 4.527 -0.000 0.000 0.366 32 F C 0.584 176.068 175.800 -0.526 0.000 1.104 32 F CA -0.692 57.065 58.000 -0.405 0.000 1.179 32 F CB 0.813 39.698 39.000 -0.192 0.000 1.437 32 F HN -0.025 nan 8.300 nan 0.000 0.528 33 L N 4.129 125.045 121.223 -0.511 0.000 2.526 33 L HA 0.489 4.829 4.340 -0.000 0.000 0.263 33 L C -1.491 175.106 176.870 -0.456 0.000 0.943 33 L CA -0.444 54.049 54.840 -0.577 0.000 0.859 33 L CB 1.763 43.249 42.059 -0.955 0.000 1.313 33 L HN 0.367 nan 8.230 nan 0.000 0.406 34 N N 3.266 121.696 118.700 -0.450 0.000 2.314 34 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 34 N C -1.857 173.292 175.510 -0.602 0.000 1.073 34 N CA -0.380 52.415 53.050 -0.425 0.000 0.822 34 N CB 1.829 40.097 38.487 -0.364 0.000 1.280 34 N HN 0.456 nan 8.380 nan 0.000 0.489 35 W N 1.507 122.613 121.300 -0.324 0.000 2.376 35 W HA 0.407 5.067 4.660 -0.001 0.000 0.312 35 W C -0.597 175.779 176.519 -0.239 0.000 1.060 35 W CA -0.587 56.671 57.345 -0.144 0.000 1.221 35 W CB 0.732 30.180 29.460 -0.020 0.000 1.281 35 W HN 0.402 nan 8.180 nan 0.000 0.456 36 Y N 1.431 122.033 120.300 0.504 0.000 2.409 36 Y HA 0.323 4.873 4.550 -0.001 0.000 0.339 36 Y C 0.134 176.281 175.900 0.412 0.000 1.033 36 Y CA -1.256 57.087 58.100 0.404 0.000 1.094 36 Y CB 1.860 40.542 38.460 0.370 0.000 1.210 36 Y HN 0.273 nan 8.280 nan 0.000 0.456 37 Q N 3.289 123.321 119.800 0.386 0.000 2.394 37 Q HA 0.215 4.555 4.340 -0.000 0.000 0.259 37 Q C -1.205 174.856 176.000 0.102 0.000 1.021 37 Q CA -0.673 55.207 55.803 0.127 0.000 0.805 37 Q CB 1.062 29.828 28.738 0.047 0.000 1.226 37 Q HN 0.744 nan 8.270 nan 0.000 0.476 38 Q N 4.449 124.319 119.800 0.115 0.000 2.421 38 Q HA 0.223 4.563 4.340 -0.000 0.000 0.242 38 Q C -0.906 175.103 176.000 0.015 0.000 1.024 38 Q CA -0.308 55.566 55.803 0.119 0.000 0.891 38 Q CB 0.760 29.671 28.738 0.287 0.000 1.222 38 Q HN 0.436 nan 8.270 nan 0.000 0.483 39 K N 4.078 124.478 120.400 -0.000 0.000 2.319 39 K HA 0.072 4.392 4.320 -0.000 0.000 0.265 39 K C -1.771 174.836 176.600 0.012 0.000 1.000 39 K CA -1.551 54.730 56.287 -0.010 0.000 0.943 39 K CB 0.540 33.040 32.500 -0.001 0.000 0.950 39 K HN 0.417 nan 8.250 nan 0.000 0.485 40 P HA -0.222 nan 4.420 nan 0.000 0.219 40 P C 0.279 177.596 177.300 0.029 0.000 1.144 40 P CA 1.362 64.480 63.100 0.029 0.000 0.806 40 P CB 0.075 31.792 31.700 0.028 0.000 0.771 41 D N -2.345 118.066 120.400 0.020 0.000 2.340 41 D HA 0.052 4.691 4.640 -0.000 0.000 0.220 41 D C 1.267 177.573 176.300 0.011 0.000 1.039 41 D CA 0.782 54.791 54.000 0.016 0.000 0.866 41 D CB -0.596 40.210 40.800 0.010 0.000 0.913 41 D HN 0.224 nan 8.370 nan 0.000 0.523 42 G N 1.111 109.919 108.800 0.014 0.000 2.131 42 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.223 42 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.223 42 G C 0.274 175.170 174.900 -0.006 0.000 0.990 42 G CA 0.218 45.320 45.100 0.004 0.000 0.671 42 G HN 0.599 nan 8.290 nan 0.000 0.521 43 T N -1.031 113.525 114.554 0.003 0.000 2.728 43 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 43 T C 0.068 174.778 174.700 0.017 0.000 0.940 43 T CA -0.561 61.540 62.100 0.002 0.000 1.013 43 T CB 2.458 71.328 68.868 0.003 0.000 0.912 43 T HN 0.778 nan 8.240 nan 0.000 0.484 44 V N 4.162 124.084 119.914 0.013 0.000 2.427 44 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 44 V C 0.146 176.294 176.094 0.090 0.000 1.034 44 V CA -0.742 61.589 62.300 0.051 0.000 0.893 44 V CB 1.029 32.842 31.823 -0.017 0.000 0.982 44 V HN 0.866 nan 8.190 nan 0.000 0.452 45 K N 3.374 123.866 120.400 0.153 0.000 2.469 45 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 45 K C -1.403 175.366 176.600 0.282 0.000 0.939 45 K CA -1.001 55.382 56.287 0.160 0.000 0.812 45 K CB 2.779 35.304 32.500 0.040 0.000 1.301 45 K HN 0.518 nan 8.250 nan 0.000 0.433 46 L N 3.679 125.096 121.223 0.323 0.000 2.281 46 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 46 L C -0.079 176.928 176.870 0.229 0.000 1.074 46 L CA 0.296 55.319 54.840 0.305 0.000 0.817 46 L CB 0.331 42.621 42.059 0.385 0.000 1.168 46 L HN 0.760 nan 8.230 nan 0.000 0.434 47 L N 4.798 126.086 121.223 0.108 0.000 2.265 47 L HA 0.329 4.668 4.340 -0.000 0.000 0.195 47 L C 0.148 177.082 176.870 0.105 0.000 1.083 47 L CA 0.389 55.247 54.840 0.029 0.000 0.798 47 L CB 0.140 42.103 42.059 -0.161 0.000 0.989 47 L HN 0.492 nan 8.230 nan 0.000 0.472 48 I N -0.951 119.687 120.570 0.114 0.000 2.478 48 I HA 0.080 4.249 4.170 -0.000 0.000 0.287 48 I C -0.262 175.884 176.117 0.049 0.000 1.042 48 I CA -0.534 60.812 61.300 0.076 0.000 1.067 48 I CB 1.930 39.987 38.000 0.094 0.000 1.233 48 I HN 0.097 nan 8.210 nan 0.000 0.431 49 Y N 4.574 124.883 120.300 0.016 0.000 2.442 49 Y HA 0.377 4.927 4.550 -0.000 0.000 0.250 49 Y C 0.124 176.036 175.900 0.020 0.000 1.113 49 Y CA -0.287 57.782 58.100 -0.051 0.000 1.273 49 Y CB -0.170 38.245 38.460 -0.074 0.000 1.138 49 Y HN 0.412 nan 8.280 nan 0.000 0.522 50 Y N 0.751 120.777 120.300 -0.457 0.000 3.072 50 Y HA 0.322 4.872 4.550 -0.000 0.000 0.314 50 Y C 1.995 177.803 175.900 -0.153 0.000 1.446 50 Y CA -0.614 57.306 58.100 -0.299 0.000 1.055 50 Y CB 0.730 38.983 38.460 -0.345 0.000 1.365 50 Y HN -0.073 nan 8.280 nan 0.000 0.657 51 T N 0.217 114.698 114.554 -0.122 0.000 2.544 51 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 51 T C 0.309 175.059 174.700 0.084 0.000 1.096 51 T CA 2.175 64.302 62.100 0.045 0.000 1.181 51 T CB -0.705 68.223 68.868 0.100 0.000 0.864 51 T HN 0.503 nan 8.240 nan 0.000 0.415 52 S N 1.047 116.778 115.700 0.051 0.000 2.386 52 S HA 0.492 4.962 4.470 -0.000 0.000 0.152 52 S C -0.810 173.746 174.600 -0.072 0.000 1.511 52 S CA -0.921 57.280 58.200 0.002 0.000 1.246 52 S CB 0.927 64.139 63.200 0.020 0.000 1.338 52 S HN 0.264 nan 8.310 nan 0.000 0.409 53 T N 2.859 117.282 114.554 -0.220 0.000 2.928 53 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 53 T C -0.256 174.237 174.700 -0.345 0.000 1.000 53 T CA -0.653 61.239 62.100 -0.346 0.000 0.989 53 T CB 1.164 69.672 68.868 -0.599 0.000 1.005 53 T HN 0.502 nan 8.240 nan 0.000 0.442 54 L N 2.767 123.968 121.223 -0.036 0.000 2.375 54 L HA 0.431 4.770 4.340 -0.000 0.000 0.271 54 L C 0.830 177.889 176.870 0.315 0.000 1.107 54 L CA -1.025 53.886 54.840 0.117 0.000 0.806 54 L CB 0.501 42.626 42.059 0.110 0.000 1.146 54 L HN 0.608 nan 8.230 nan 0.000 0.447 55 H N 1.017 120.217 119.070 0.216 0.000 2.546 55 H HA 0.128 4.684 4.556 -0.000 0.000 0.365 55 H C -0.217 175.169 175.328 0.097 0.000 1.220 55 H CA -0.913 55.240 56.048 0.175 0.000 1.386 55 H CB 1.391 31.225 29.762 0.120 0.000 1.510 55 H HN 0.621 nan 8.280 nan 0.000 0.591 56 S N 0.877 116.899 115.700 0.537 0.000 2.481 56 S HA 0.294 4.764 4.470 -0.000 0.000 0.282 56 S C 0.972 175.624 174.600 0.087 0.000 1.243 56 S CA 0.102 58.442 58.200 0.233 0.000 1.078 56 S CB -0.142 63.178 63.200 0.201 0.000 0.916 56 S HN 1.008 nan 8.310 nan 0.000 0.495 57 G N 1.629 110.470 108.800 0.068 0.000 2.207 57 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.216 57 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.216 57 G C -0.307 174.610 174.900 0.029 0.000 1.053 57 G CA -0.236 44.882 45.100 0.030 0.000 0.764 57 G HN 1.190 nan 8.290 nan 0.000 0.495 58 V N 0.716 120.668 119.914 0.063 0.000 2.487 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 58 V C -1.525 174.644 176.094 0.124 0.000 1.028 58 V CA -1.712 60.630 62.300 0.070 0.000 0.860 58 V CB 1.864 33.717 31.823 0.049 0.000 0.991 58 V HN 0.216 nan 8.190 nan 0.000 0.427 59 P HA 0.063 nan 4.420 nan 0.000 0.266 59 P C 0.924 178.338 177.300 0.189 0.000 1.193 59 P CA 0.051 63.258 63.100 0.178 0.000 0.770 59 P CB 0.525 32.353 31.700 0.213 0.000 0.836 60 S N 2.020 117.782 115.700 0.104 0.000 2.547 60 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 60 S C 1.462 176.087 174.600 0.041 0.000 0.980 60 S CA 0.376 58.620 58.200 0.073 0.000 0.941 60 S CB -0.477 62.746 63.200 0.038 0.000 0.763 60 S HN 0.352 nan 8.310 nan 0.000 0.532 61 R N 0.198 120.705 120.500 0.012 0.000 2.081 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 61 R C -0.162 176.016 176.300 -0.205 0.000 1.131 61 R CA 0.849 56.870 56.100 -0.132 0.000 0.960 61 R CB -0.499 29.658 30.300 -0.239 0.000 0.856 61 R HN 0.435 nan 8.270 nan 0.000 0.436 62 F N 1.350 121.261 119.950 -0.065 0.000 2.487 62 F HA 0.040 4.566 4.527 -0.000 0.000 0.364 62 F C 0.653 176.391 175.800 -0.103 0.000 1.126 62 F CA 0.163 58.099 58.000 -0.108 0.000 1.135 62 F CB 0.691 39.644 39.000 -0.079 0.000 1.127 62 F HN -0.135 nan 8.300 nan 0.000 0.559 63 S N 3.100 118.790 115.700 -0.017 0.000 2.449 63 S HA 0.701 5.171 4.470 -0.000 0.000 0.310 63 S C 0.162 174.725 174.600 -0.062 0.000 1.096 63 S CA -0.662 57.518 58.200 -0.033 0.000 1.095 63 S CB 0.655 63.820 63.200 -0.058 0.000 1.007 63 S HN 0.780 nan 8.310 nan 0.000 0.474 64 G N 2.604 111.391 108.800 -0.021 0.000 2.448 64 G HA2 0.591 4.551 3.960 -0.000 0.000 0.285 64 G HA3 0.591 4.551 3.960 -0.000 0.000 0.285 64 G C -0.463 174.457 174.900 0.034 0.000 1.176 64 G CA -0.243 44.864 45.100 0.010 0.000 0.852 64 G HN 1.183 nan 8.290 nan 0.000 0.530 65 S N -0.970 114.783 115.700 0.088 0.000 2.611 65 S HA 0.861 5.331 4.470 -0.000 0.000 0.268 65 S C -0.297 174.373 174.600 0.116 0.000 1.156 65 S CA -0.068 58.173 58.200 0.070 0.000 0.817 65 S CB 1.461 64.668 63.200 0.011 0.000 1.122 65 S HN 2.588 nan 8.310 nan 0.000 0.466 66 G N 0.066 108.869 108.800 0.005 0.000 2.911 66 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 66 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 66 G C -0.773 173.921 174.900 -0.343 0.000 1.136 66 G CA -0.445 44.554 45.100 -0.168 0.000 0.764 66 G HN 1.406 nan 8.290 nan 0.000 0.626 67 S N 0.727 116.166 115.700 -0.435 0.000 2.619 67 S HA 0.953 5.423 4.470 -0.000 0.000 0.280 67 S C 0.923 175.310 174.600 -0.355 0.000 1.150 67 S CA 0.766 58.761 58.200 -0.341 0.000 0.978 67 S CB 1.574 64.710 63.200 -0.106 0.000 1.041 67 S HN 2.691 nan 8.310 nan 0.000 0.485 68 G N 2.418 111.059 108.800 -0.264 0.000 2.938 68 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.234 68 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.234 68 G C 0.748 175.637 174.900 -0.019 0.000 1.707 68 G CA 0.577 45.617 45.100 -0.099 0.000 1.299 68 G HN 0.843 nan 8.290 nan 0.000 0.515 69 T N 0.648 115.150 114.554 -0.087 0.000 2.955 69 T HA 0.331 4.681 4.350 -0.000 0.000 0.251 69 T C -0.392 174.333 174.700 0.041 0.000 1.002 69 T CA 1.301 63.441 62.100 0.066 0.000 0.970 69 T CB -0.005 68.888 68.868 0.041 0.000 1.091 69 T HN 0.363 nan 8.240 nan 0.000 0.495 70 D N 1.135 121.412 120.400 -0.205 0.000 2.193 70 D HA 0.474 5.114 4.640 -0.000 0.000 0.244 70 D C -1.269 174.803 176.300 -0.380 0.000 1.064 70 D CA -0.011 53.909 54.000 -0.133 0.000 0.845 70 D CB 1.043 41.791 40.800 -0.085 0.000 1.148 70 D HN 0.343 nan 8.370 nan 0.000 0.464 71 Y N -0.083 120.275 120.300 0.096 0.000 2.470 71 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 71 Y C -0.026 176.075 175.900 0.335 0.000 1.021 71 Y CA -0.917 57.285 58.100 0.169 0.000 1.025 71 Y CB 2.110 40.643 38.460 0.122 0.000 1.266 71 Y HN 0.221 nan 8.280 nan 0.000 0.448 72 S N 2.460 118.415 115.700 0.425 0.000 2.571 72 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 72 S C -1.584 172.970 174.600 -0.078 0.000 1.128 72 S CA -0.802 57.539 58.200 0.236 0.000 0.970 72 S CB 1.762 65.003 63.200 0.067 0.000 1.039 72 S HN 0.629 nan 8.310 nan 0.000 0.485 73 L N 2.755 123.561 121.223 -0.694 0.000 2.305 73 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 73 L C -0.535 176.024 176.870 -0.518 0.000 1.085 73 L CA 0.588 54.844 54.840 -0.973 0.000 0.813 73 L CB 1.296 42.266 42.059 -1.815 0.000 1.157 73 L HN 0.916 nan 8.230 nan 0.000 0.436 74 T N 6.431 120.774 114.554 -0.351 0.000 2.864 74 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 74 T C -0.172 174.355 174.700 -0.288 0.000 1.011 74 T CA -0.154 61.787 62.100 -0.264 0.000 0.975 74 T CB 0.460 69.225 68.868 -0.172 0.000 0.962 74 T HN 0.390 nan 8.240 nan 0.000 0.448 75 I N 3.238 123.593 120.570 -0.359 0.000 2.301 75 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 75 I C 1.782 177.713 176.117 -0.311 0.000 1.046 75 I CA -0.384 60.632 61.300 -0.473 0.000 1.282 75 I CB 1.181 38.836 38.000 -0.575 0.000 1.409 75 I HN 0.738 nan 8.210 nan 0.000 0.484 76 S N 4.469 120.008 115.700 -0.268 0.000 2.355 76 S HA -0.139 4.330 4.470 -0.000 0.000 0.222 76 S C 0.883 175.387 174.600 -0.160 0.000 1.031 76 S CA 0.728 58.823 58.200 -0.175 0.000 0.993 76 S CB -0.224 62.895 63.200 -0.134 0.000 0.859 76 S HN 0.703 nan 8.310 nan 0.000 0.453 77 N N 0.550 119.139 118.700 -0.185 0.000 2.626 77 N HA 0.428 5.167 4.740 -0.000 0.000 0.249 77 N C -1.104 174.304 175.510 -0.171 0.000 1.021 77 N CA -0.543 52.420 53.050 -0.144 0.000 0.886 77 N CB 1.074 39.498 38.487 -0.105 0.000 1.149 77 N HN 0.476 nan 8.380 nan 0.000 0.517 78 L N 1.871 123.005 121.223 -0.148 0.000 2.416 78 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 78 L C -0.090 176.734 176.870 -0.077 0.000 1.161 78 L CA 0.286 55.048 54.840 -0.130 0.000 0.845 78 L CB 0.484 42.483 42.059 -0.101 0.000 1.119 78 L HN 0.586 nan 8.230 nan 0.000 0.464 79 E N 1.862 122.031 120.200 -0.051 0.000 2.440 79 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 79 E C -0.279 176.323 176.600 0.003 0.000 0.938 79 E CA -0.741 55.646 56.400 -0.021 0.000 0.831 79 E CB 1.438 31.130 29.700 -0.013 0.000 1.456 79 E HN 0.618 nan 8.360 nan 0.000 0.427 80 Q N 0.237 120.037 119.800 0.000 0.000 2.378 80 Q HA -0.076 4.263 4.340 -0.000 0.000 0.205 80 Q C 0.566 176.580 176.000 0.023 0.000 0.954 80 Q CA 0.887 56.690 55.803 0.001 0.000 0.901 80 Q CB 0.195 28.922 28.738 -0.018 0.000 0.981 80 Q HN 0.412 nan 8.270 nan 0.000 0.483 81 E N 0.472 120.697 120.200 0.042 0.000 2.437 81 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 81 E C 0.041 176.714 176.600 0.122 0.000 1.054 81 E CA -0.002 56.438 56.400 0.066 0.000 0.874 81 E CB 0.396 30.135 29.700 0.065 0.000 1.011 81 E HN 0.244 nan 8.360 nan 0.000 0.474 82 D N 0.337 120.821 120.400 0.140 0.000 2.431 82 D HA 0.099 4.739 4.640 -0.000 0.000 0.213 82 D C 0.174 176.611 176.300 0.228 0.000 1.130 82 D CA -0.020 54.134 54.000 0.255 0.000 0.834 82 D CB 0.535 41.477 40.800 0.238 0.000 0.985 82 D HN 0.178 nan 8.370 nan 0.000 0.504 83 I N 1.892 122.533 120.570 0.118 0.000 2.574 83 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 83 I C 0.432 176.560 176.117 0.020 0.000 1.131 83 I CA 0.204 61.552 61.300 0.079 0.000 1.352 83 I CB 0.034 38.059 38.000 0.041 0.000 1.431 83 I HN -0.115 nan 8.210 nan 0.000 0.543 84 A N 4.021 126.816 122.820 -0.042 0.000 2.597 84 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 84 A C -0.257 177.125 177.584 -0.337 0.000 1.057 84 A CA -0.734 51.162 52.037 -0.234 0.000 0.674 84 A CB 1.290 20.044 19.000 -0.411 0.000 1.278 84 A HN 0.527 nan 8.150 nan 0.000 0.416 85 T N -0.301 114.087 114.554 -0.277 0.000 2.728 85 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 85 T C -0.813 173.620 174.700 -0.444 0.000 0.940 85 T CA -0.003 61.925 62.100 -0.285 0.000 1.013 85 T CB -0.323 68.414 68.868 -0.218 0.000 0.912 85 T HN 0.363 nan 8.240 nan 0.000 0.484 86 Y N 2.853 123.057 120.300 -0.160 0.000 2.313 86 Y HA 0.565 5.114 4.550 -0.000 0.000 0.332 86 Y C -0.035 175.839 175.900 -0.044 0.000 1.071 86 Y CA -1.287 56.839 58.100 0.044 0.000 1.169 86 Y CB 0.818 39.382 38.460 0.173 0.000 1.192 86 Y HN 0.589 nan 8.280 nan 0.000 0.487 87 F N 1.956 122.234 119.950 0.547 0.000 2.507 87 F HA 0.620 5.147 4.527 -0.001 0.000 0.327 87 F C -0.136 175.854 175.800 0.318 0.000 1.068 87 F CA -1.181 57.082 58.000 0.437 0.000 0.965 87 F CB 1.301 40.554 39.000 0.421 0.000 1.192 87 F HN 0.501 nan 8.300 nan 0.000 0.476 88 c N 1.594 120.293 118.600 0.167 0.000 2.417 88 c HA 0.770 5.339 4.570 -0.000 0.000 0.324 88 c C -0.863 173.095 174.090 -0.220 0.000 1.240 88 c CA -0.635 55.436 56.329 -0.429 0.000 1.632 88 c CB 1.291 43.207 42.510 -0.991 0.000 2.241 88 c HN 0.849 nan 8.230 nan 0.000 0.499 89 Q N 2.638 122.231 119.800 -0.344 0.000 2.274 89 Q HA 0.393 4.733 4.340 -0.000 0.000 0.268 89 Q C -0.949 174.825 176.000 -0.376 0.000 1.015 89 Q CA 0.026 55.549 55.803 -0.467 0.000 0.775 89 Q CB 2.146 30.436 28.738 -0.746 0.000 1.256 89 Q HN 1.011 nan 8.270 nan 0.000 0.442 90 Q N 1.462 121.066 119.800 -0.327 0.000 2.354 90 Q HA 0.584 4.923 4.340 -0.000 0.000 0.244 90 Q C 0.356 176.269 176.000 -0.144 0.000 0.969 90 Q CA 0.277 55.941 55.803 -0.233 0.000 0.885 90 Q CB 0.931 29.560 28.738 -0.183 0.000 1.241 90 Q HN 0.693 nan 8.270 nan 0.000 0.461 91 G N 0.842 109.627 108.800 -0.026 0.000 3.829 91 G HA2 0.019 3.979 3.960 -0.000 0.000 0.279 91 G HA3 0.019 3.979 3.960 -0.000 0.000 0.279 91 G C 0.752 175.676 174.900 0.040 0.000 1.008 91 G CA -0.329 44.829 45.100 0.098 0.000 0.840 91 G HN 0.472 nan 8.290 nan 0.000 0.474 92 K N 0.574 120.874 120.400 -0.167 0.000 2.025 92 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 92 K C 0.752 177.190 176.600 -0.270 0.000 1.049 92 K CA 1.151 57.174 56.287 -0.441 0.000 0.933 92 K CB -0.095 32.202 32.500 -0.339 0.000 0.714 92 K HN 0.240 nan 8.250 nan 0.000 0.438 93 T N -0.492 113.971 114.554 -0.152 0.000 2.956 93 T HA 0.498 4.848 4.350 -0.000 0.000 0.312 93 T C -1.288 173.373 174.700 -0.065 0.000 1.151 93 T CA -1.021 61.019 62.100 -0.100 0.000 1.024 93 T CB 0.422 69.235 68.868 -0.090 0.000 1.140 93 T HN 0.058 nan 8.240 nan 0.000 0.473 94 L N 3.754 124.952 121.223 -0.043 0.000 2.453 94 L HA 0.709 5.049 4.340 -0.000 0.000 0.261 94 L C -1.845 175.012 176.870 -0.023 0.000 1.179 94 L CA -1.408 53.416 54.840 -0.027 0.000 0.813 94 L CB -1.036 41.015 42.059 -0.013 0.000 1.110 94 L HN 0.406 nan 8.230 nan 0.000 0.466 95 P HA 0.245 nan 4.420 nan 0.000 0.271 95 P C -2.703 174.586 177.300 -0.019 0.000 1.244 95 P CA -1.152 61.946 63.100 -0.003 0.000 0.793 95 P CB -0.522 31.184 31.700 0.012 0.000 0.984 96 P HA 0.233 nan 4.420 nan 0.000 0.291 96 P C -0.726 176.509 177.300 -0.109 0.000 1.340 96 P CA 0.127 63.177 63.100 -0.084 0.000 0.799 96 P CB 0.235 31.894 31.700 -0.069 0.000 0.917 97 T N 4.521 118.980 114.554 -0.159 0.000 2.767 97 T HA 0.453 4.802 4.350 -0.000 0.000 0.288 97 T C -0.036 174.559 174.700 -0.175 0.000 0.963 97 T CA -0.040 62.017 62.100 -0.071 0.000 1.019 97 T CB 0.051 68.897 68.868 -0.038 0.000 0.923 97 T HN 0.051 nan 8.240 nan 0.000 0.468 98 F N 1.184 121.129 119.950 -0.009 0.000 2.432 98 F HA 0.650 5.177 4.527 -0.001 0.000 0.329 98 F C 1.160 177.002 175.800 0.070 0.000 1.076 98 F CA -0.525 57.488 58.000 0.022 0.000 1.018 98 F CB 1.146 40.125 39.000 -0.035 0.000 1.201 98 F HN 0.678 nan 8.300 nan 0.000 0.489 99 G N -0.094 108.899 108.800 0.323 0.000 2.531 99 G HA2 0.511 4.471 3.960 -0.000 0.000 0.313 99 G HA3 0.511 4.471 3.960 -0.000 0.000 0.313 99 G C -0.281 174.843 174.900 0.374 0.000 1.238 99 G CA -0.751 44.507 45.100 0.262 0.000 0.994 99 G HN 0.892 nan 8.290 nan 0.000 0.493 100 G N -1.298 107.654 108.800 0.254 0.000 2.527 100 G HA2 0.498 4.458 3.960 -0.000 0.000 0.248 100 G HA3 0.498 4.458 3.960 -0.000 0.000 0.248 100 G C 0.556 175.536 174.900 0.134 0.000 1.231 100 G CA 0.315 45.555 45.100 0.234 0.000 0.838 100 G HN 0.792 nan 8.290 nan 0.000 0.570 101 G N 0.069 108.877 108.800 0.015 0.000 2.442 101 G HA2 0.439 4.398 3.960 -0.000 0.000 0.249 101 G HA3 0.439 4.398 3.960 -0.000 0.000 0.249 101 G C 0.087 174.882 174.900 -0.174 0.000 1.263 101 G CA -0.160 44.659 45.100 -0.467 0.000 0.846 101 G HN 0.603 nan 8.290 nan 0.000 0.555 102 T N 1.934 116.400 114.554 -0.148 0.000 2.738 102 T HA 0.245 4.595 4.350 -0.000 0.000 0.298 102 T C 0.378 175.085 174.700 0.011 0.000 0.962 102 T CA -0.423 61.677 62.100 0.001 0.000 0.972 102 T CB 1.134 70.059 68.868 0.095 0.000 0.928 102 T HN 0.504 nan 8.240 nan 0.000 0.474 103 K N 3.875 124.286 120.400 0.017 0.000 2.220 103 K HA 0.234 4.554 4.320 -0.000 0.000 0.283 103 K C -0.417 176.233 176.600 0.084 0.000 1.098 103 K CA -0.690 55.618 56.287 0.035 0.000 0.928 103 K CB 0.019 32.540 32.500 0.034 0.000 1.214 103 K HN 0.365 nan 8.250 nan 0.000 0.442 104 L N 4.981 126.277 121.223 0.121 0.000 2.342 104 L HA 0.143 4.483 4.340 -0.000 0.000 0.285 104 L C -0.180 176.772 176.870 0.137 0.000 1.095 104 L CA 0.684 55.618 54.840 0.158 0.000 0.843 104 L CB 0.347 42.573 42.059 0.279 0.000 1.201 104 L HN 0.688 nan 8.230 nan 0.000 0.445 105 E N 3.619 123.903 120.200 0.140 0.000 3.341 105 E HA 0.478 4.828 4.350 -0.000 0.000 0.310 105 E C -0.662 176.028 176.600 0.151 0.000 0.616 105 E CA -0.940 55.565 56.400 0.176 0.000 2.067 105 E CB 0.774 30.629 29.700 0.259 0.000 2.001 105 E HN 0.377 nan 8.360 nan 0.000 0.503 106 K N 0.638 121.055 120.400 0.029 0.000 2.482 106 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 106 K C -0.923 175.562 176.600 -0.191 0.000 0.936 106 K CA -0.464 55.817 56.287 -0.010 0.000 0.791 106 K CB 2.259 34.798 32.500 0.064 0.000 1.213 106 K HN 0.408 nan 8.250 nan 0.000 0.428 107 R N 0.181 120.414 120.500 -0.446 0.000 2.906 107 R HA 0.718 5.058 4.340 -0.000 0.000 0.258 107 R C -1.136 175.016 176.300 -0.246 0.000 1.156 107 R CA -1.053 54.834 56.100 -0.355 0.000 0.996 107 R CB 0.752 30.807 30.300 -0.408 0.000 1.259 107 R HN 0.468 nan 8.270 nan 0.000 0.462 108 A N 0.991 123.740 122.820 -0.118 0.000 2.477 108 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 108 A C -0.603 177.027 177.584 0.078 0.000 1.078 108 A CA -0.292 51.744 52.037 -0.001 0.000 0.770 108 A CB -0.091 18.913 19.000 0.007 0.000 1.011 108 A HN 0.643 nan 8.150 nan 0.000 0.494 109 D N 1.212 121.720 120.400 0.180 0.000 2.417 109 D HA 0.402 5.041 4.640 -0.000 0.000 0.250 109 D C 0.161 176.600 176.300 0.232 0.000 1.166 109 D CA 1.073 55.246 54.000 0.288 0.000 0.881 109 D CB 1.120 42.058 40.800 0.229 0.000 1.164 109 D HN 0.654 nan 8.370 nan 0.000 0.467 110 A N 1.588 124.588 122.820 0.300 0.000 2.355 110 A HA 0.661 4.981 4.320 -0.000 0.000 0.317 110 A C -0.197 177.551 177.584 0.273 0.000 1.094 110 A CA -0.774 51.402 52.037 0.232 0.000 0.764 110 A CB 1.435 20.546 19.000 0.184 0.000 1.230 110 A HN 0.545 nan 8.150 nan 0.000 0.448 111 A N 3.877 126.815 122.820 0.197 0.000 2.409 111 A HA 0.642 4.962 4.320 -0.000 0.000 0.262 111 A C -2.165 175.498 177.584 0.131 0.000 1.113 111 A CA -1.227 50.913 52.037 0.171 0.000 0.790 111 A CB -0.425 18.647 19.000 0.120 0.000 1.046 111 A HN 0.624 nan 8.150 nan 0.000 0.496 112 P HA 0.182 nan 4.420 nan 0.000 0.275 112 P C -0.177 177.162 177.300 0.065 0.000 1.227 112 P CA 0.089 63.244 63.100 0.092 0.000 0.781 112 P CB 0.631 32.304 31.700 -0.044 0.000 0.906 113 T N -0.277 114.330 114.554 0.088 0.000 2.747 113 T HA 0.357 4.707 4.350 -0.000 0.000 0.301 113 T C 0.250 174.989 174.700 0.066 0.000 0.952 113 T CA -0.654 61.484 62.100 0.065 0.000 0.983 113 T CB -0.280 68.627 68.868 0.065 0.000 0.930 113 T HN 0.116 nan 8.240 nan 0.000 0.494 114 V N 3.485 123.415 119.914 0.027 0.000 2.465 114 V HA 0.564 4.684 4.120 -0.000 0.000 0.279 114 V C 0.314 176.404 176.094 -0.005 0.000 1.045 114 V CA -0.622 61.683 62.300 0.008 0.000 0.938 114 V CB 1.238 33.033 31.823 -0.048 0.000 0.986 114 V HN 1.030 nan 8.190 nan 0.000 0.467 115 S N 4.827 120.533 115.700 0.011 0.000 2.736 115 S HA 0.533 5.003 4.470 -0.000 0.000 0.285 115 S C -0.541 173.873 174.600 -0.310 0.000 1.163 115 S CA -0.349 57.759 58.200 -0.153 0.000 1.025 115 S CB 1.457 64.626 63.200 -0.053 0.000 1.030 115 S HN 0.679 nan 8.310 nan 0.000 0.486 116 I N 3.177 123.498 120.570 -0.415 0.000 2.532 116 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 116 I C -1.534 174.167 176.117 -0.693 0.000 1.014 116 I CA -0.605 60.518 61.300 -0.296 0.000 1.340 116 I CB 0.549 38.542 38.000 -0.012 0.000 1.422 116 I HN 0.549 nan 8.210 nan 0.000 0.528 117 F N 6.578 126.540 119.950 0.020 0.000 2.579 117 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 117 F C -2.291 173.463 175.800 -0.078 0.000 1.162 117 F CA -1.979 55.991 58.000 -0.050 0.000 0.946 117 F CB 1.236 40.266 39.000 0.050 0.000 1.211 117 F HN 0.270 nan 8.300 nan 0.000 0.447 118 P HA 0.189 nan 4.420 nan 0.000 0.272 118 P C -2.549 174.789 177.300 0.063 0.000 1.223 118 P CA -1.226 61.880 63.100 0.009 0.000 0.784 118 P CB 0.065 31.696 31.700 -0.114 0.000 0.923 119 P HA -0.010 nan 4.420 nan 0.000 0.262 119 P C 0.019 177.297 177.300 -0.036 0.000 1.182 119 P CA 0.326 63.376 63.100 -0.084 0.000 0.761 119 P CB 0.008 31.531 31.700 -0.296 0.000 0.795 120 S N 1.523 117.205 115.700 -0.030 0.000 2.579 120 S HA 0.054 4.524 4.470 -0.000 0.000 0.275 120 S C 1.234 175.825 174.600 -0.014 0.000 1.345 120 S CA -0.251 57.943 58.200 -0.010 0.000 1.031 120 S CB 0.375 63.566 63.200 -0.015 0.000 0.892 120 S HN 0.336 nan 8.310 nan 0.000 0.529 121 S N 0.603 116.306 115.700 0.005 0.000 2.442 121 S HA -0.108 4.361 4.470 -0.000 0.000 0.236 121 S C 1.671 176.270 174.600 -0.002 0.000 1.007 121 S CA 1.140 59.346 58.200 0.009 0.000 0.965 121 S CB -0.430 62.782 63.200 0.021 0.000 0.773 121 S HN 0.878 nan 8.310 nan 0.000 0.504 122 E N 0.947 121.142 120.200 -0.009 0.000 2.107 122 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 122 E C 2.184 178.770 176.600 -0.023 0.000 0.982 122 E CA 0.663 57.055 56.400 -0.014 0.000 0.809 122 E CB -0.028 29.664 29.700 -0.014 0.000 0.756 122 E HN 0.535 nan 8.360 nan 0.000 0.459 123 Q N 0.106 119.884 119.800 -0.036 0.000 2.137 123 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 123 Q C 2.260 178.224 176.000 -0.060 0.000 0.960 123 Q CA 0.559 56.330 55.803 -0.054 0.000 0.847 123 Q CB 0.145 28.837 28.738 -0.076 0.000 0.915 123 Q HN 0.320 nan 8.270 nan 0.000 0.448 124 L N 0.435 121.623 121.223 -0.058 0.000 2.275 124 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 124 L C 2.355 179.215 176.870 -0.017 0.000 1.119 124 L CA 1.486 56.297 54.840 -0.049 0.000 0.790 124 L CB -0.371 41.672 42.059 -0.027 0.000 0.919 124 L HN 0.358 nan 8.230 nan 0.000 0.443 125 T N -5.557 108.990 114.554 -0.012 0.000 3.088 125 T HA -0.063 4.287 4.350 -0.000 0.000 0.259 125 T C 1.889 176.584 174.700 -0.008 0.000 1.122 125 T CA 0.907 63.005 62.100 -0.003 0.000 1.095 125 T CB 0.213 69.081 68.868 -0.000 0.000 0.930 125 T HN 0.153 nan 8.240 nan 0.000 0.508 126 S N 0.236 115.926 115.700 -0.017 0.000 2.470 126 S HA 0.417 4.887 4.470 -0.000 0.000 0.222 126 S C 1.753 176.342 174.600 -0.018 0.000 1.024 126 S CA 0.860 59.049 58.200 -0.018 0.000 0.931 126 S CB -0.450 62.736 63.200 -0.024 0.000 0.791 126 S HN 0.956 nan 8.310 nan 0.000 0.513 127 G N -0.532 108.255 108.800 -0.022 0.000 2.227 127 G HA2 0.018 3.978 3.960 -0.000 0.000 0.168 127 G HA3 0.018 3.978 3.960 -0.000 0.000 0.168 127 G C 0.212 175.093 174.900 -0.032 0.000 1.006 127 G CA -0.182 44.907 45.100 -0.018 0.000 0.684 127 G HN 0.894 nan 8.290 nan 0.000 0.489 128 G N -0.561 108.206 108.800 -0.055 0.000 2.473 128 G HA2 0.896 4.856 3.960 -0.000 0.000 0.321 128 G HA3 0.896 4.856 3.960 -0.000 0.000 0.321 128 G C -0.529 174.286 174.900 -0.142 0.000 1.200 128 G CA 0.020 45.071 45.100 -0.081 0.000 0.963 128 G HN 1.559 nan 8.290 nan 0.000 0.483 129 A N 0.431 123.135 122.820 -0.192 0.000 2.402 129 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 129 A C -0.487 176.924 177.584 -0.288 0.000 1.051 129 A CA -0.514 51.317 52.037 -0.343 0.000 0.716 129 A CB 1.540 20.154 19.000 -0.644 0.000 1.223 129 A HN 0.830 nan 8.150 nan 0.000 0.425 130 S N 1.101 116.648 115.700 -0.255 0.000 2.605 130 S HA 0.520 4.990 4.470 -0.000 0.000 0.308 130 S C -0.518 173.972 174.600 -0.182 0.000 1.113 130 S CA -0.497 57.573 58.200 -0.217 0.000 1.049 130 S CB 1.535 64.639 63.200 -0.159 0.000 1.001 130 S HN 0.705 nan 8.310 nan 0.000 0.480 131 V N 3.869 123.644 119.914 -0.231 0.000 2.364 131 V HA 0.381 4.501 4.120 -0.000 0.000 0.272 131 V C -0.085 176.010 176.094 0.001 0.000 1.036 131 V CA -0.647 61.600 62.300 -0.089 0.000 0.880 131 V CB 0.955 32.699 31.823 -0.131 0.000 0.991 131 V HN 0.664 nan 8.190 nan 0.000 0.460 132 V N 4.141 124.125 119.914 0.117 0.000 2.427 132 V HA 0.361 4.480 4.120 -0.000 0.000 0.286 132 V C 0.042 176.241 176.094 0.175 0.000 1.034 132 V CA -0.408 61.923 62.300 0.051 0.000 0.893 132 V CB 1.593 33.325 31.823 -0.152 0.000 0.982 132 V HN 0.987 nan 8.190 nan 0.000 0.452 133 c N 6.795 125.442 118.600 0.077 0.000 2.386 133 c HA 0.622 5.192 4.570 -0.000 0.000 0.318 133 c C -0.369 173.655 174.090 -0.110 0.000 1.128 133 c CA -0.833 55.505 56.329 0.015 0.000 1.438 133 c CB -0.939 41.480 42.510 -0.152 0.000 1.987 133 c HN 0.698 nan 8.230 nan 0.000 0.426 134 F N 5.393 125.454 119.950 0.186 0.000 2.427 134 F HA 0.571 5.098 4.527 -0.000 0.000 0.352 134 F C 0.292 176.128 175.800 0.059 0.000 1.100 134 F CA -0.190 57.889 58.000 0.131 0.000 1.191 134 F CB 0.833 39.956 39.000 0.205 0.000 1.128 134 F HN 0.308 nan 8.300 nan 0.000 0.533 135 L N 4.093 125.447 121.223 0.219 0.000 2.349 135 L HA 0.418 4.757 4.340 -0.000 0.000 0.278 135 L C 0.538 177.600 176.870 0.320 0.000 0.996 135 L CA -0.218 54.730 54.840 0.180 0.000 0.825 135 L CB 1.306 43.364 42.059 -0.002 0.000 1.243 135 L HN 0.526 nan 8.230 nan 0.000 0.412 136 N N 1.150 120.015 118.700 0.274 0.000 2.545 136 N HA 0.140 4.880 4.740 -0.000 0.000 0.190 136 N C -0.514 175.078 175.510 0.137 0.000 1.043 136 N CA 0.395 53.558 53.050 0.188 0.000 0.879 136 N CB 0.495 39.052 38.487 0.115 0.000 1.210 136 N HN 0.566 nan 8.380 nan 0.000 0.437 137 N N -0.324 118.476 118.700 0.166 0.000 2.397 137 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 137 N C -1.532 174.105 175.510 0.212 0.000 1.065 137 N CA -0.560 52.539 53.050 0.081 0.000 0.884 137 N CB 1.619 40.130 38.487 0.039 0.000 1.551 137 N HN 0.072 nan 8.380 nan 0.000 0.487 138 F N -0.695 119.342 119.950 0.146 0.000 2.678 138 F HA 0.700 5.227 4.527 -0.000 0.000 0.308 138 F C -1.966 174.061 175.800 0.378 0.000 1.118 138 F CA -1.139 56.946 58.000 0.141 0.000 0.959 138 F CB 1.501 40.411 39.000 -0.150 0.000 1.305 138 F HN 0.383 nan 8.300 nan 0.000 0.443 139 Y N 3.287 123.874 120.300 0.478 0.000 2.358 139 Y HA 0.706 5.256 4.550 -0.000 0.000 0.324 139 Y C -3.193 172.973 175.900 0.442 0.000 1.123 139 Y CA -1.929 56.444 58.100 0.456 0.000 1.067 139 Y CB 2.659 41.301 38.460 0.304 0.000 1.230 139 Y HN 0.525 nan 8.280 nan 0.000 0.429 140 P HA 0.336 nan 4.420 nan 0.000 0.317 140 P C -1.119 176.146 177.300 -0.058 0.000 1.301 140 P CA -0.798 61.927 63.100 -0.625 0.000 0.799 140 P CB 1.538 32.781 31.700 -0.762 0.000 1.344 141 K N 0.262 120.389 120.400 -0.454 0.000 3.006 141 K HA 0.093 4.413 4.320 -0.000 0.000 0.265 141 K C -0.556 175.977 176.600 -0.111 0.000 1.279 141 K CA 0.365 56.451 56.287 -0.334 0.000 1.229 141 K CB -0.753 31.189 32.500 -0.930 0.000 1.555 141 K HN 0.246 nan 8.250 nan 0.000 0.300 142 E N 1.496 121.746 120.200 0.082 0.000 3.374 142 E HA 0.190 4.540 4.350 -0.000 0.000 0.223 142 E C -1.401 175.294 176.600 0.159 0.000 1.210 142 E CA -0.278 56.143 56.400 0.035 0.000 0.987 142 E CB 0.627 30.292 29.700 -0.059 0.000 1.322 142 E HN 0.315 nan 8.360 nan 0.000 0.404 143 I N 0.831 121.511 120.570 0.183 0.000 2.577 143 I HA 0.408 4.578 4.170 -0.000 0.000 0.305 143 I C -0.764 175.418 176.117 0.108 0.000 0.986 143 I CA -0.449 60.895 61.300 0.073 0.000 1.189 143 I CB 1.111 38.887 38.000 -0.373 0.000 1.355 143 I HN 0.201 nan 8.210 nan 0.000 0.476 144 N N 5.700 124.416 118.700 0.027 0.000 2.352 144 N HA 0.515 5.254 4.740 -0.000 0.000 0.291 144 N C -1.958 173.527 175.510 -0.041 0.000 1.040 144 N CA -0.451 52.617 53.050 0.030 0.000 0.864 144 N CB 1.821 40.321 38.487 0.023 0.000 1.440 144 N HN 0.357 nan 8.380 nan 0.000 0.483 145 V N 2.390 122.281 119.914 -0.038 0.000 2.628 145 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 145 V C -0.261 175.779 176.094 -0.090 0.000 1.045 145 V CA -0.732 61.493 62.300 -0.125 0.000 0.905 145 V CB 1.676 33.397 31.823 -0.169 0.000 0.997 145 V HN 0.640 nan 8.190 nan 0.000 0.436 146 K N 2.826 123.127 120.400 -0.165 0.000 2.601 146 K HA 0.406 4.726 4.320 -0.000 0.000 0.249 146 K C -1.842 174.675 176.600 -0.139 0.000 0.966 146 K CA -0.480 55.761 56.287 -0.077 0.000 0.827 146 K CB 1.387 33.866 32.500 -0.036 0.000 1.178 146 K HN 0.664 nan 8.250 nan 0.000 0.437 147 W N 3.493 124.783 121.300 -0.017 0.000 2.315 147 W HA 0.337 4.996 4.660 -0.001 0.000 0.316 147 W C 0.044 176.558 176.519 -0.010 0.000 1.211 147 W CA -0.346 56.990 57.345 -0.014 0.000 1.201 147 W CB 1.110 30.554 29.460 -0.025 0.000 1.184 147 W HN 0.198 nan 8.180 nan 0.000 0.544 148 K N 4.670 125.219 120.400 0.248 0.000 2.616 148 K HA 0.360 4.679 4.320 -0.000 0.000 0.241 148 K C -0.874 175.822 176.600 0.160 0.000 0.961 148 K CA -0.603 55.768 56.287 0.141 0.000 0.942 148 K CB 1.061 33.594 32.500 0.056 0.000 1.153 148 K HN 0.356 nan 8.250 nan 0.000 0.452 149 I N 3.571 124.213 120.570 0.121 0.000 2.322 149 I HA -0.010 4.160 4.170 -0.000 0.000 0.292 149 I C -0.087 175.958 176.117 -0.119 0.000 1.060 149 I CA 0.069 61.419 61.300 0.083 0.000 1.309 149 I CB 0.538 38.547 38.000 0.015 0.000 1.415 149 I HN 0.643 nan 8.210 nan 0.000 0.492 150 D N 5.775 126.085 120.400 -0.149 0.000 2.751 150 D HA -0.214 4.425 4.640 -0.000 0.000 0.233 150 D C 1.124 177.377 176.300 -0.078 0.000 1.149 150 D CA 1.516 55.432 54.000 -0.140 0.000 0.682 150 D CB -0.915 39.820 40.800 -0.108 0.000 1.068 150 D HN 1.097 nan 8.370 nan 0.000 0.429 151 G N -1.787 106.982 108.800 -0.051 0.000 2.299 151 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.237 151 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.237 151 G C 0.469 175.359 174.900 -0.017 0.000 1.027 151 G CA 0.416 45.499 45.100 -0.028 0.000 0.619 151 G HN 0.584 nan 8.290 nan 0.000 0.513 152 S N 1.079 116.761 115.700 -0.030 0.000 2.537 152 S HA 0.502 4.972 4.470 -0.000 0.000 0.275 152 S C 0.110 174.710 174.600 0.001 0.000 1.272 152 S CA -0.397 57.791 58.200 -0.020 0.000 1.050 152 S CB 1.985 65.163 63.200 -0.038 0.000 0.961 152 S HN 0.507 nan 8.310 nan 0.000 0.496 153 E N 1.295 121.507 120.200 0.019 0.000 2.373 153 E HA 0.204 4.554 4.350 -0.000 0.000 0.267 153 E C -0.129 176.499 176.600 0.048 0.000 1.032 153 E CA -0.369 56.060 56.400 0.049 0.000 0.889 153 E CB 0.532 30.259 29.700 0.044 0.000 0.984 153 E HN 0.346 nan 8.360 nan 0.000 0.425 154 R N 2.680 123.231 120.500 0.085 0.000 2.534 154 R HA 0.161 4.500 4.340 -0.000 0.000 0.301 154 R C 0.007 176.350 176.300 0.071 0.000 0.961 154 R CA -0.042 56.089 56.100 0.051 0.000 0.871 154 R CB 1.107 31.411 30.300 0.007 0.000 1.170 154 R HN 0.615 nan 8.270 nan 0.000 0.446 155 Q N 1.488 121.310 119.800 0.037 0.000 2.471 155 Q HA 0.181 4.521 4.340 -0.000 0.000 0.241 155 Q C -0.193 175.815 176.000 0.014 0.000 0.886 155 Q CA -0.046 55.784 55.803 0.045 0.000 0.953 155 Q CB 0.451 29.215 28.738 0.043 0.000 1.108 155 Q HN 0.490 nan 8.270 nan 0.000 0.575 156 N N -0.171 118.523 118.700 -0.010 0.000 2.529 156 N HA 0.211 4.951 4.740 -0.000 0.000 0.278 156 N C 0.523 175.991 175.510 -0.070 0.000 1.146 156 N CA 1.534 54.568 53.050 -0.027 0.000 0.980 156 N CB 1.007 39.483 38.487 -0.019 0.000 1.124 156 N HN 0.330 nan 8.380 nan 0.000 0.458 157 G N 1.052 109.810 108.800 -0.071 0.000 2.195 157 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 157 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 157 G C -0.269 174.544 174.900 -0.146 0.000 0.984 157 G CA 0.286 45.318 45.100 -0.113 0.000 0.633 157 G HN 0.590 nan 8.290 nan 0.000 0.525 158 V N 1.486 121.333 119.914 -0.111 0.000 2.470 158 V HA 0.575 4.695 4.120 -0.000 0.000 0.276 158 V C 0.434 176.521 176.094 -0.011 0.000 1.040 158 V CA -0.099 62.158 62.300 -0.072 0.000 1.008 158 V CB 1.450 33.305 31.823 0.052 0.000 0.990 158 V HN 0.420 nan 8.190 nan 0.000 0.477 159 L N 5.304 126.516 121.223 -0.018 0.000 2.298 159 L HA 0.609 4.948 4.340 -0.000 0.000 0.284 159 L C -0.690 176.166 176.870 -0.023 0.000 1.013 159 L CA 0.113 54.948 54.840 -0.008 0.000 0.824 159 L CB 1.493 43.536 42.059 -0.028 0.000 1.221 159 L HN 0.555 nan 8.230 nan 0.000 0.418 160 D N 3.409 123.795 120.400 -0.023 0.000 2.441 160 D HA 0.296 4.936 4.640 -0.000 0.000 0.231 160 D C -0.885 175.300 176.300 -0.193 0.000 1.073 160 D CA 0.053 53.934 54.000 -0.198 0.000 0.850 160 D CB 1.891 42.569 40.800 -0.204 0.000 1.062 160 D HN 0.348 nan 8.370 nan 0.000 0.524 161 S N 2.518 118.066 115.700 -0.253 0.000 2.473 161 S HA 0.500 4.969 4.470 -0.000 0.000 0.307 161 S C -0.941 173.607 174.600 -0.086 0.000 1.094 161 S CA -0.766 57.423 58.200 -0.019 0.000 1.070 161 S CB 0.935 64.161 63.200 0.043 0.000 1.019 161 S HN 0.314 nan 8.310 nan 0.000 0.480 162 W N 3.257 124.633 121.300 0.127 0.000 2.551 162 W HA 0.320 4.980 4.660 -0.001 0.000 0.330 162 W C 0.432 177.034 176.519 0.139 0.000 1.063 162 W CA -0.759 56.682 57.345 0.160 0.000 1.222 162 W CB 1.715 31.270 29.460 0.159 0.000 1.349 162 W HN 0.694 nan 8.180 nan 0.000 0.536 163 T N -0.617 114.138 114.554 0.335 0.000 2.913 163 T HA 0.275 4.625 4.350 -0.000 0.000 0.287 163 T C 0.068 174.924 174.700 0.260 0.000 1.008 163 T CA -0.619 61.615 62.100 0.224 0.000 1.067 163 T CB 1.851 70.795 68.868 0.126 0.000 0.996 163 T HN 0.310 nan 8.240 nan 0.000 0.513 164 E N 0.606 120.908 120.200 0.170 0.000 2.397 164 E HA 0.149 4.499 4.350 -0.000 0.000 0.254 164 E C 0.094 176.717 176.600 0.038 0.000 1.231 164 E CA -0.682 55.813 56.400 0.158 0.000 0.954 164 E CB 0.350 30.109 29.700 0.099 0.000 1.024 164 E HN 0.667 nan 8.360 nan 0.000 0.481 165 Q N 1.820 121.619 119.800 -0.002 0.000 2.247 165 Q HA -0.097 4.242 4.340 -0.000 0.000 0.288 165 Q C -0.790 175.076 176.000 -0.224 0.000 1.079 165 Q CA 0.460 56.077 55.803 -0.310 0.000 0.932 165 Q CB 0.346 29.024 28.738 -0.100 0.000 1.133 165 Q HN 0.250 nan 8.270 nan 0.000 0.377 166 D N 2.092 122.306 120.400 -0.310 0.000 2.389 166 D HA 0.047 4.686 4.640 -0.000 0.000 0.247 166 D C -0.169 176.055 176.300 -0.127 0.000 1.128 166 D CA 0.152 54.045 54.000 -0.179 0.000 0.884 166 D CB 1.164 41.854 40.800 -0.182 0.000 1.194 166 D HN 0.686 nan 8.370 nan 0.000 0.441 167 S N 2.580 118.233 115.700 -0.077 0.000 2.528 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.219 167 S C 1.483 176.054 174.600 -0.049 0.000 0.985 167 S CA 0.326 58.496 58.200 -0.050 0.000 0.914 167 S CB 0.476 63.660 63.200 -0.026 0.000 0.776 167 S HN 0.449 nan 8.310 nan 0.000 0.526 168 K N 1.499 121.864 120.400 -0.058 0.000 2.108 168 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 168 K C 0.936 177.501 176.600 -0.058 0.000 1.036 168 K CA 1.316 57.573 56.287 -0.049 0.000 0.965 168 K CB 0.049 32.522 32.500 -0.044 0.000 0.804 168 K HN 0.295 nan 8.250 nan 0.000 0.454 169 D N -1.025 119.330 120.400 -0.074 0.000 2.527 169 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 169 D C -0.535 175.698 176.300 -0.112 0.000 1.217 169 D CA -0.033 53.920 54.000 -0.078 0.000 0.819 169 D CB 0.614 41.379 40.800 -0.059 0.000 1.061 169 D HN -0.052 nan 8.370 nan 0.000 0.515 170 S N -0.121 115.492 115.700 -0.144 0.000 3.698 170 S HA -0.149 4.321 4.470 -0.000 0.000 0.338 170 S C 0.257 174.716 174.600 -0.235 0.000 1.089 170 S CA 0.982 59.060 58.200 -0.203 0.000 0.991 170 S CB -2.758 60.324 63.200 -0.196 0.000 0.909 170 S HN 0.780 nan 8.310 nan 0.000 0.485 171 T N -0.872 113.542 114.554 -0.233 0.000 2.807 171 T HA 0.698 5.048 4.350 -0.000 0.000 0.279 171 T C -0.354 174.143 174.700 -0.339 0.000 0.993 171 T CA -0.720 61.270 62.100 -0.183 0.000 0.970 171 T CB 0.969 69.789 68.868 -0.080 0.000 0.950 171 T HN 0.183 nan 8.240 nan 0.000 0.441 172 Y N 1.489 121.605 120.300 -0.307 0.000 2.307 172 Y HA 0.584 5.134 4.550 -0.000 0.000 0.324 172 Y C 1.108 176.487 175.900 -0.867 0.000 1.238 172 Y CA -0.362 57.417 58.100 -0.535 0.000 1.280 172 Y CB 1.529 39.612 38.460 -0.628 0.000 1.248 172 Y HN 0.891 nan 8.280 nan 0.000 0.508 173 S N 3.902 119.464 115.700 -0.230 0.000 2.540 173 S HA 0.790 5.260 4.470 -0.000 0.000 0.275 173 S C -1.076 173.681 174.600 0.262 0.000 1.123 173 S CA -0.896 57.343 58.200 0.066 0.000 0.907 173 S CB 0.771 64.021 63.200 0.084 0.000 1.081 173 S HN 0.720 nan 8.310 nan 0.000 0.476 174 M N 2.240 122.049 119.600 0.348 0.000 2.572 174 M HA 0.805 5.285 4.480 -0.000 0.000 0.299 174 M C -1.053 175.233 176.300 -0.024 0.000 1.205 174 M CA -0.560 54.712 55.300 -0.047 0.000 0.876 174 M CB 2.420 34.633 32.600 -0.645 0.000 1.728 174 M HN 0.576 nan 8.290 nan 0.000 0.458 175 S N 0.968 116.596 115.700 -0.119 0.000 2.596 175 S HA 0.558 5.028 4.470 -0.000 0.000 0.318 175 S C -0.716 173.760 174.600 -0.207 0.000 1.097 175 S CA -0.651 57.464 58.200 -0.142 0.000 1.080 175 S CB 1.476 64.622 63.200 -0.090 0.000 0.991 175 S HN 0.778 nan 8.310 nan 0.000 0.471 176 S N 3.061 118.667 115.700 -0.157 0.000 2.404 176 S HA 0.470 4.940 4.470 -0.000 0.000 0.309 176 S C -0.380 174.309 174.600 0.149 0.000 1.076 176 S CA -0.410 57.804 58.200 0.024 0.000 1.095 176 S CB -0.148 63.110 63.200 0.097 0.000 0.972 176 S HN 0.768 nan 8.310 nan 0.000 0.484 177 T N 6.241 120.810 114.554 0.024 0.000 2.753 177 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 177 T C -0.516 174.079 174.700 -0.175 0.000 0.981 177 T CA -0.426 61.634 62.100 -0.066 0.000 0.956 177 T CB 0.691 69.495 68.868 -0.107 0.000 0.936 177 T HN 0.506 nan 8.240 nan 0.000 0.463 178 L N 4.802 125.774 121.223 -0.419 0.000 2.255 178 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 178 L C -0.020 176.585 176.870 -0.442 0.000 1.046 178 L CA 0.078 54.505 54.840 -0.688 0.000 0.816 178 L CB 0.448 41.569 42.059 -1.563 0.000 1.197 178 L HN 0.527 nan 8.230 nan 0.000 0.427 179 T N 6.559 120.936 114.554 -0.296 0.000 2.771 179 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 179 T C -0.106 174.483 174.700 -0.185 0.000 0.954 179 T CA -0.204 61.771 62.100 -0.208 0.000 1.045 179 T CB 0.626 69.411 68.868 -0.139 0.000 0.917 179 T HN 0.458 nan 8.240 nan 0.000 0.484 180 L N 2.155 123.281 121.223 -0.161 0.000 2.327 180 L HA 0.603 4.943 4.340 -0.000 0.000 0.258 180 L C 0.580 177.417 176.870 -0.055 0.000 1.024 180 L CA -1.244 53.539 54.840 -0.096 0.000 0.825 180 L CB 2.388 44.405 42.059 -0.070 0.000 1.386 180 L HN 0.650 nan 8.230 nan 0.000 0.417 181 T N -2.963 111.589 114.554 -0.004 0.000 2.889 181 T HA 0.173 4.522 4.350 -0.000 0.000 0.291 181 T C 0.722 175.461 174.700 0.064 0.000 0.995 181 T CA -0.677 61.431 62.100 0.014 0.000 1.092 181 T CB 1.678 70.559 68.868 0.021 0.000 0.954 181 T HN 0.624 nan 8.240 nan 0.000 0.506 182 K N 1.004 121.432 120.400 0.046 0.000 2.097 182 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 182 K C 1.112 177.798 176.600 0.143 0.000 1.049 182 K CA 1.605 57.951 56.287 0.098 0.000 0.933 182 K CB -0.230 32.298 32.500 0.047 0.000 0.717 182 K HN 0.642 nan 8.250 nan 0.000 0.442 183 D N 0.420 120.872 120.400 0.086 0.000 2.178 183 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 183 D C 1.703 178.046 176.300 0.072 0.000 0.980 183 D CA 1.061 55.101 54.000 0.066 0.000 0.842 183 D CB 0.104 40.927 40.800 0.038 0.000 0.948 183 D HN 0.465 nan 8.370 nan 0.000 0.472 184 E N -0.785 119.477 120.200 0.103 0.000 2.190 184 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 184 E C 1.827 178.546 176.600 0.198 0.000 0.978 184 E CA -0.072 56.403 56.400 0.125 0.000 0.839 184 E CB -0.008 29.772 29.700 0.134 0.000 0.787 184 E HN 0.216 nan 8.360 nan 0.000 0.473 185 Y N 1.552 121.915 120.300 0.105 0.000 2.333 185 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 185 Y C 1.509 177.513 175.900 0.173 0.000 1.144 185 Y CA 1.581 59.781 58.100 0.166 0.000 1.228 185 Y CB 0.283 38.800 38.460 0.096 0.000 0.985 185 Y HN 0.044 nan 8.280 nan 0.000 0.542 186 E N -0.769 119.488 120.200 0.095 0.000 2.452 186 E HA 0.012 4.361 4.350 -0.000 0.000 0.197 186 E C 1.938 178.492 176.600 -0.077 0.000 1.022 186 E CA -0.126 56.275 56.400 0.001 0.000 0.890 186 E CB 0.169 29.918 29.700 0.082 0.000 0.918 186 E HN 0.470 nan 8.360 nan 0.000 0.496 187 R N 0.080 120.518 120.500 -0.103 0.000 2.193 187 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 187 R C 0.364 176.463 176.300 -0.335 0.000 1.055 187 R CA 0.689 56.645 56.100 -0.239 0.000 0.995 187 R CB 0.267 30.368 30.300 -0.332 0.000 0.893 187 R HN 0.092 nan 8.270 nan 0.000 0.459 188 H N -0.791 118.192 119.070 -0.146 0.000 2.529 188 H HA 0.153 4.708 4.556 -0.000 0.000 0.348 188 H C 0.066 175.113 175.328 -0.468 0.000 1.079 188 H CA -0.519 55.399 56.048 -0.217 0.000 1.198 188 H CB 1.706 31.416 29.762 -0.086 0.000 1.521 188 H HN 0.064 nan 8.280 nan 0.000 0.514 189 N N 1.743 120.227 118.700 -0.360 0.000 2.414 189 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 189 N C -0.189 174.869 175.510 -0.753 0.000 1.039 189 N CA 0.303 53.085 53.050 -0.447 0.000 0.889 189 N CB 0.608 38.943 38.487 -0.252 0.000 1.085 189 N HN 0.286 nan 8.380 nan 0.000 0.442 190 S N 0.135 115.395 115.700 -0.734 0.000 2.733 190 S HA 0.396 4.866 4.470 -0.000 0.000 0.307 190 S C -1.471 172.783 174.600 -0.577 0.000 1.127 190 S CA -0.676 57.160 58.200 -0.608 0.000 1.097 190 S CB -0.044 62.971 63.200 -0.308 0.000 1.003 190 S HN 0.233 nan 8.310 nan 0.000 0.477 191 Y N 2.052 122.115 120.300 -0.396 0.000 2.403 191 Y HA 0.584 5.134 4.550 -0.000 0.000 0.323 191 Y C 0.940 176.772 175.900 -0.114 0.000 1.226 191 Y CA -0.735 57.229 58.100 -0.227 0.000 1.235 191 Y CB 1.925 40.256 38.460 -0.217 0.000 1.248 191 Y HN 0.390 nan 8.280 nan 0.000 0.489 192 T N 0.976 115.649 114.554 0.198 0.000 2.991 192 T HA 0.200 4.550 4.350 -0.000 0.000 0.303 192 T C -1.607 173.085 174.700 -0.014 0.000 1.015 192 T CA -0.611 61.533 62.100 0.074 0.000 1.007 192 T CB 0.976 69.855 68.868 0.019 0.000 1.034 192 T HN 0.758 nan 8.240 nan 0.000 0.446 193 c N 4.720 123.214 118.600 -0.176 0.000 2.206 193 c HA 0.445 5.015 4.570 -0.000 0.000 0.324 193 c C 0.352 174.236 174.090 -0.344 0.000 1.120 193 c CA -0.497 55.519 56.329 -0.521 0.000 1.546 193 c CB -1.557 40.561 42.510 -0.654 0.000 2.023 193 c HN 0.879 nan 8.230 nan 0.000 0.448 194 E N 2.802 122.821 120.200 -0.301 0.000 2.313 194 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 194 E C -0.257 176.216 176.600 -0.211 0.000 1.038 194 E CA -0.165 56.120 56.400 -0.192 0.000 0.863 194 E CB 1.530 31.157 29.700 -0.121 0.000 1.060 194 E HN 0.810 nan 8.360 nan 0.000 0.402 195 A N 2.127 124.858 122.820 -0.148 0.000 2.402 195 A HA 0.426 4.746 4.320 -0.000 0.000 0.291 195 A C -0.780 176.758 177.584 -0.077 0.000 1.051 195 A CA -0.727 51.227 52.037 -0.140 0.000 0.716 195 A CB 1.471 20.370 19.000 -0.168 0.000 1.223 195 A HN 0.460 nan 8.150 nan 0.000 0.425 196 T N 2.883 117.405 114.554 -0.053 0.000 2.771 196 T HA 0.617 4.967 4.350 -0.000 0.000 0.281 196 T C -0.364 174.368 174.700 0.054 0.000 0.982 196 T CA -0.136 61.960 62.100 -0.006 0.000 0.978 196 T CB 0.578 69.440 68.868 -0.010 0.000 0.930 196 T HN 0.739 nan 8.240 nan 0.000 0.447 197 H N 1.072 120.101 119.070 -0.067 0.000 2.959 197 H HA 0.399 4.955 4.556 -0.000 0.000 0.296 197 H C 0.554 175.868 175.328 -0.024 0.000 1.421 197 H CA -0.786 55.225 56.048 -0.062 0.000 1.206 197 H CB 2.045 31.759 29.762 -0.079 0.000 1.891 197 H HN 0.507 nan 8.280 nan 0.000 0.573 198 K N -0.241 119.786 120.400 -0.622 0.000 2.305 198 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 198 K C 1.474 177.988 176.600 -0.144 0.000 1.047 198 K CA 1.336 57.410 56.287 -0.354 0.000 0.976 198 K CB 0.112 32.360 32.500 -0.419 0.000 0.765 198 K HN 0.602 nan 8.250 nan 0.000 0.474 199 T N -1.662 112.871 114.554 -0.035 0.000 2.995 199 T HA -0.043 4.306 4.350 -0.000 0.000 0.269 199 T C 0.808 175.540 174.700 0.053 0.000 1.091 199 T CA 0.545 62.691 62.100 0.078 0.000 1.128 199 T CB -0.124 68.860 68.868 0.194 0.000 0.891 199 T HN 0.141 nan 8.240 nan 0.000 0.492 200 S N 0.180 115.905 115.700 0.041 0.000 2.536 200 S HA 0.481 4.951 4.470 -0.000 0.000 0.271 200 S C 0.757 175.363 174.600 0.010 0.000 1.134 200 S CA -0.218 57.998 58.200 0.026 0.000 0.897 200 S CB 1.737 64.957 63.200 0.034 0.000 1.094 200 S HN 0.268 nan 8.310 nan 0.000 0.473 201 T N -0.357 114.198 114.554 0.003 0.000 2.896 201 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 201 T C 0.801 175.500 174.700 -0.002 0.000 1.050 201 T CA 0.674 62.772 62.100 -0.003 0.000 1.140 201 T CB -0.476 68.390 68.868 -0.004 0.000 0.877 201 T HN 0.554 nan 8.240 nan 0.000 0.457 202 S N 4.127 119.828 115.700 0.001 0.000 2.481 202 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 202 S C -2.364 172.234 174.600 -0.003 0.000 1.247 202 S CA -1.122 57.077 58.200 -0.002 0.000 1.053 202 S CB 0.678 63.878 63.200 -0.001 0.000 0.925 202 S HN 0.409 nan 8.310 nan 0.000 0.491 203 P HA 0.134 nan 4.420 nan 0.000 0.271 203 P C -0.235 177.050 177.300 -0.026 0.000 1.226 203 P CA -0.285 62.803 63.100 -0.020 0.000 0.765 203 P CB 0.331 32.014 31.700 -0.030 0.000 0.835 204 I N 4.154 124.707 120.570 -0.028 0.000 2.517 204 I HA 0.072 4.242 4.170 -0.000 0.000 0.285 204 I C -0.647 175.436 176.117 -0.056 0.000 1.106 204 I CA -0.150 61.131 61.300 -0.033 0.000 1.402 204 I CB 0.434 38.419 38.000 -0.025 0.000 1.399 204 I HN 0.021 nan 8.210 nan 0.000 0.535 205 V N 7.650 127.536 119.914 -0.046 0.000 2.448 205 V HA 0.402 4.521 4.120 -0.000 0.000 0.295 205 V C -0.317 175.750 176.094 -0.044 0.000 1.025 205 V CA -0.666 61.601 62.300 -0.055 0.000 0.859 205 V CB 1.632 33.431 31.823 -0.040 0.000 0.988 205 V HN 0.609 nan 8.190 nan 0.000 0.431 206 K N 3.720 124.086 120.400 -0.057 0.000 2.507 206 K HA 0.622 4.941 4.320 -0.000 0.000 0.253 206 K C -0.493 176.122 176.600 0.025 0.000 0.969 206 K CA -0.123 56.148 56.287 -0.027 0.000 0.908 206 K CB 1.427 33.892 32.500 -0.058 0.000 1.127 206 K HN 0.834 nan 8.250 nan 0.000 0.437 207 S N 3.191 118.933 115.700 0.070 0.000 2.542 207 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 207 S C -0.727 173.999 174.600 0.209 0.000 1.089 207 S CA -0.867 57.404 58.200 0.118 0.000 0.961 207 S CB 0.756 63.975 63.200 0.031 0.000 1.062 207 S HN 0.465 nan 8.310 nan 0.000 0.483 208 F N -0.273 119.716 119.950 0.065 0.000 2.599 208 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 208 F C -1.097 174.735 175.800 0.054 0.000 1.076 208 F CA -1.162 56.873 58.000 0.059 0.000 0.937 208 F CB 0.657 39.703 39.000 0.076 0.000 1.282 208 F HN 0.474 nan 8.300 nan 0.000 0.460 209 N N 0.991 119.688 118.700 -0.005 0.000 2.508 209 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 209 N C 0.551 176.042 175.510 -0.031 0.000 1.144 209 N CA -0.726 52.236 53.050 -0.148 0.000 0.978 209 N CB 1.401 39.854 38.487 -0.056 0.000 1.180 209 N HN 0.755 nan 8.380 nan 0.000 0.484 210 R N 1.015 121.414 120.500 -0.168 0.000 2.282 210 R HA 0.115 4.455 4.340 -0.000 0.000 0.195 210 R C -0.757 175.570 176.300 0.045 0.000 0.909 210 R CA 0.219 56.296 56.100 -0.038 0.000 1.039 210 R CB -0.669 29.436 30.300 -0.325 0.000 1.015 210 R HN 0.749 nan 8.270 nan 0.000 0.513 211 N N 0.823 119.519 118.700 -0.007 0.000 2.492 211 N HA -0.000 4.740 4.740 -0.000 0.000 0.260 211 N C -1.040 174.524 175.510 0.090 0.000 1.215 211 N CA -0.352 52.723 53.050 0.042 0.000 0.923 211 N CB 0.472 38.962 38.487 0.005 0.000 1.092 211 N HN -0.011 nan 8.380 nan 0.000 0.448 212 E N 1.003 121.268 120.200 0.107 0.000 2.029 212 E HA 0.101 4.451 4.350 -0.000 0.000 0.276 212 E C -0.082 176.568 176.600 0.084 0.000 1.163 212 E CA -0.379 56.095 56.400 0.124 0.000 0.909 212 E CB -0.149 29.613 29.700 0.102 0.000 1.046 212 E HN 0.620 nan 8.360 nan 0.000 0.406 213 C N 0.000 119.354 119.300 0.089 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.051 59.018 0.056 0.000 1.963 213 C CB 0.000 27.770 27.740 0.051 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568