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 1ikf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS TYLNWYQQKP DGTVKLLIFY DATA SEQUENCE TSRLRSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GSRIPPTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RAAC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 0.694 121.266 120.570 0.004 0.000 2.440 2 I HA 0.297 4.469 4.170 0.003 0.000 0.294 2 I C -0.134 175.990 176.117 0.012 0.000 0.995 2 I CA -0.487 60.818 61.300 0.008 0.000 1.306 2 I CB 1.355 39.355 38.000 0.001 0.000 1.407 2 I HN 0.370 nan 8.210 nan 0.000 0.501 3 Q N 6.774 126.588 119.800 0.022 0.000 2.293 3 Q HA 0.517 4.858 4.340 0.003 0.000 0.261 3 Q C -1.454 174.567 176.000 0.035 0.000 0.960 3 Q CA -0.772 55.050 55.803 0.031 0.000 0.882 3 Q CB 1.758 30.517 28.738 0.035 0.000 1.275 3 Q HN 0.430 nan 8.270 nan 0.000 0.445 4 M N 2.686 122.310 119.600 0.039 0.000 2.300 4 M HA 0.416 4.898 4.480 0.003 0.000 0.348 4 M C -0.857 175.483 176.300 0.067 0.000 1.151 4 M CA -0.358 54.968 55.300 0.043 0.000 1.046 4 M CB 1.434 34.046 32.600 0.021 0.000 1.647 4 M HN 0.769 nan 8.290 nan 0.000 0.451 5 T N 2.796 117.394 114.554 0.074 0.000 2.840 5 T HA 0.481 4.833 4.350 0.003 0.000 0.287 5 T C -0.318 174.439 174.700 0.095 0.000 0.991 5 T CA -0.726 61.422 62.100 0.079 0.000 0.964 5 T CB 1.496 70.404 68.868 0.068 0.000 0.954 5 T HN 0.484 nan 8.240 nan 0.000 0.438 6 Q N 1.593 121.453 119.800 0.100 0.000 2.325 6 Q HA 0.302 4.644 4.340 0.003 0.000 0.262 6 Q C 0.831 176.887 176.000 0.092 0.000 0.968 6 Q CA -0.536 55.338 55.803 0.119 0.000 0.877 6 Q CB 1.395 30.208 28.738 0.126 0.000 1.253 6 Q HN 0.701 nan 8.270 nan 0.000 0.448 7 T N 0.324 114.933 114.554 0.092 0.000 2.759 7 T HA -0.096 4.256 4.350 0.003 0.000 0.269 7 T C 0.629 175.362 174.700 0.055 0.000 1.042 7 T CA 1.220 63.360 62.100 0.067 0.000 1.140 7 T CB 0.053 68.958 68.868 0.063 0.000 0.864 7 T HN 0.474 nan 8.240 nan 0.000 0.455 8 T N 0.985 115.575 114.554 0.061 0.000 2.863 8 T HA 0.450 4.802 4.350 0.003 0.000 0.285 8 T C 0.797 175.524 174.700 0.045 0.000 1.009 8 T CA -0.716 61.412 62.100 0.047 0.000 0.989 8 T CB 1.946 70.841 68.868 0.045 0.000 1.004 8 T HN 0.169 nan 8.240 nan 0.000 0.455 9 S N 0.364 116.083 115.700 0.031 0.000 2.523 9 S HA 0.345 4.817 4.470 0.003 0.000 0.217 9 S C 0.362 174.973 174.600 0.018 0.000 0.996 9 S CA -0.474 57.737 58.200 0.018 0.000 0.921 9 S CB 0.280 63.488 63.200 0.013 0.000 0.829 9 S HN 0.510 nan 8.310 nan 0.000 0.495 10 S N 1.829 117.546 115.700 0.028 0.000 2.566 10 S HA 0.669 5.141 4.470 0.003 0.000 0.273 10 S C -1.052 173.574 174.600 0.043 0.000 1.157 10 S CA -1.029 57.192 58.200 0.035 0.000 0.938 10 S CB 1.861 65.074 63.200 0.021 0.000 1.087 10 S HN 0.596 nan 8.310 nan 0.000 0.474 11 L N 0.095 121.353 121.223 0.058 0.000 2.434 11 L HA 1.000 5.342 4.340 0.003 0.000 0.260 11 L C -0.859 176.051 176.870 0.067 0.000 0.983 11 L CA -0.724 54.147 54.840 0.052 0.000 0.820 11 L CB 2.300 44.383 42.059 0.040 0.000 1.361 11 L HN 0.691 nan 8.230 nan 0.000 0.410 12 S N 1.383 117.123 115.700 0.067 0.000 2.521 12 S HA 0.988 5.460 4.470 0.003 0.000 0.295 12 S C -0.499 174.137 174.600 0.059 0.000 1.098 12 S CA -0.180 58.072 58.200 0.086 0.000 0.999 12 S CB 1.923 65.202 63.200 0.131 0.000 1.034 12 S HN 1.334 nan 8.310 nan 0.000 0.483 13 A N 1.929 124.775 122.820 0.044 0.000 2.566 13 A HA 0.875 5.196 4.320 0.003 0.000 0.292 13 A C -0.304 177.282 177.584 0.003 0.000 1.112 13 A CA -0.916 51.130 52.037 0.015 0.000 0.707 13 A CB 1.247 20.243 19.000 -0.007 0.000 1.302 13 A HN 0.878 nan 8.150 nan 0.000 0.409 14 S N 0.957 116.650 115.700 -0.012 0.000 2.610 14 S HA 0.528 5.000 4.470 0.003 0.000 0.273 14 S C 0.127 174.705 174.600 -0.036 0.000 1.274 14 S CA -0.761 57.422 58.200 -0.027 0.000 1.023 14 S CB 0.442 63.625 63.200 -0.027 0.000 0.962 14 S HN 0.524 nan 8.310 nan 0.000 0.523 15 L N 2.077 123.274 121.223 -0.042 0.000 2.514 15 L HA 0.227 4.569 4.340 0.003 0.000 0.280 15 L C 1.744 178.587 176.870 -0.045 0.000 1.223 15 L CA 1.552 56.366 54.840 -0.043 0.000 0.864 15 L CB -1.265 40.770 42.059 -0.041 0.000 1.118 15 L HN 1.132 nan 8.230 nan 0.000 0.494 16 G N 1.968 110.737 108.800 -0.052 0.000 2.420 16 G HA2 -0.233 3.728 3.960 0.003 0.000 0.221 16 G HA3 -0.233 3.728 3.960 0.003 0.000 0.221 16 G C 0.368 175.230 174.900 -0.063 0.000 1.117 16 G CA 0.080 45.148 45.100 -0.054 0.000 0.657 16 G HN 0.561 nan 8.290 nan 0.000 0.512 17 D N 0.823 121.188 120.400 -0.059 0.000 2.370 17 D HA 0.366 5.008 4.640 0.003 0.000 0.235 17 D C 0.917 177.163 176.300 -0.091 0.000 1.228 17 D CA 0.327 54.288 54.000 -0.064 0.000 0.884 17 D CB 0.380 41.149 40.800 -0.051 0.000 1.201 17 D HN 0.577 nan 8.370 nan 0.000 0.456 18 R N 0.471 120.916 120.500 -0.090 0.000 2.338 18 R HA 0.507 4.849 4.340 0.003 0.000 0.317 18 R C -1.532 174.701 176.300 -0.112 0.000 0.968 18 R CA -0.627 55.404 56.100 -0.116 0.000 0.849 18 R CB 0.765 31.005 30.300 -0.100 0.000 1.128 18 R HN 0.142 nan 8.270 nan 0.000 0.448 19 V N 3.328 123.154 119.914 -0.146 0.000 2.588 19 V HA 0.396 4.518 4.120 0.003 0.000 0.304 19 V C -0.549 175.447 176.094 -0.164 0.000 1.042 19 V CA -0.746 61.475 62.300 -0.131 0.000 0.877 19 V CB 2.266 34.010 31.823 -0.131 0.000 0.996 19 V HN 0.844 nan 8.190 nan 0.000 0.425 20 T N 5.695 120.173 114.554 -0.127 0.000 2.791 20 T HA 0.562 4.914 4.350 0.003 0.000 0.288 20 T C -0.407 174.228 174.700 -0.108 0.000 0.999 20 T CA -0.372 61.645 62.100 -0.138 0.000 0.952 20 T CB 0.915 69.725 68.868 -0.098 0.000 0.938 20 T HN 0.260 nan 8.240 nan 0.000 0.444 21 I N 2.756 123.233 120.570 -0.154 0.000 2.395 21 I HA 0.403 4.575 4.170 0.003 0.000 0.289 21 I C 0.761 176.900 176.117 0.037 0.000 1.023 21 I CA -0.523 60.742 61.300 -0.058 0.000 1.350 21 I CB 0.988 38.935 38.000 -0.089 0.000 1.409 21 I HN 0.519 nan 8.210 nan 0.000 0.507 22 S N 4.416 120.208 115.700 0.153 0.000 2.537 22 S HA 0.626 5.098 4.470 0.003 0.000 0.301 22 S C -0.770 174.031 174.600 0.335 0.000 1.092 22 S CA -0.435 57.909 58.200 0.240 0.000 1.048 22 S CB 1.974 65.253 63.200 0.131 0.000 1.053 22 S HN 0.778 nan 8.310 nan 0.000 0.501 23 c N 3.126 121.958 118.600 0.386 0.000 2.712 23 c HA 0.817 5.389 4.570 0.003 0.000 0.308 23 c C -0.998 173.237 174.090 0.243 0.000 1.201 23 c CA -0.542 55.958 56.329 0.285 0.000 1.554 23 c CB 1.248 43.894 42.510 0.228 0.000 2.117 23 c HN 0.981 nan 8.230 nan 0.000 0.480 24 R N 3.053 123.657 120.500 0.174 0.000 2.548 24 R HA 0.647 4.989 4.340 0.003 0.000 0.280 24 R C -1.055 175.321 176.300 0.126 0.000 1.061 24 R CA -0.171 56.021 56.100 0.153 0.000 0.915 24 R CB 1.769 32.127 30.300 0.097 0.000 1.210 24 R HN 0.949 nan 8.270 nan 0.000 0.442 25 A N 1.628 124.537 122.820 0.149 0.000 2.306 25 A HA 0.293 4.615 4.320 0.003 0.000 0.314 25 A C 0.946 178.576 177.584 0.078 0.000 1.164 25 A CA -0.303 51.798 52.037 0.105 0.000 0.822 25 A CB 1.137 20.218 19.000 0.134 0.000 1.130 25 A HN 0.879 nan 8.150 nan 0.000 0.496 26 S N 0.740 116.473 115.700 0.055 0.000 2.547 26 S HA 0.027 4.499 4.470 0.003 0.000 0.235 26 S C 0.528 175.153 174.600 0.041 0.000 0.980 26 S CA 1.040 59.266 58.200 0.044 0.000 0.941 26 S CB -0.233 62.988 63.200 0.035 0.000 0.763 26 S HN 0.830 nan 8.310 nan 0.000 0.532 27 Q N -0.059 119.771 119.800 0.049 0.000 2.534 27 Q HA 0.262 4.604 4.340 0.003 0.000 0.290 27 Q C -2.154 173.883 176.000 0.062 0.000 0.991 27 Q CA -0.829 55.002 55.803 0.045 0.000 0.783 27 Q CB 1.451 30.211 28.738 0.037 0.000 1.470 27 Q HN 0.150 nan 8.270 nan 0.000 0.406 28 D N 2.085 122.517 120.400 0.054 0.000 2.401 28 D HA 0.081 4.723 4.640 0.003 0.000 0.254 28 D C 0.500 176.843 176.300 0.071 0.000 1.192 28 D CA 0.180 54.219 54.000 0.065 0.000 0.885 28 D CB 0.517 41.341 40.800 0.040 0.000 1.147 28 D HN 0.542 nan 8.370 nan 0.000 0.478 29 I N -0.108 120.524 120.570 0.103 0.000 3.889 29 I HA 0.189 4.361 4.170 0.003 0.000 0.332 29 I C 0.305 176.412 176.117 -0.017 0.000 1.493 29 I CA -0.643 60.695 61.300 0.063 0.000 1.158 29 I CB -0.200 37.814 38.000 0.024 0.000 1.117 29 I HN 0.123 nan 8.210 nan 0.000 0.411 30 S N 1.174 116.838 115.700 -0.061 0.000 3.477 30 S HA -0.262 4.210 4.470 0.003 0.000 0.357 30 S C 0.945 175.297 174.600 -0.413 0.000 1.083 30 S CA 1.242 59.276 58.200 -0.276 0.000 1.042 30 S CB -1.852 61.068 63.200 -0.467 0.000 0.911 30 S HN 0.857 nan 8.310 nan 0.000 0.490 31 T N -1.884 112.638 114.554 -0.052 0.000 6.974 31 T HA -0.239 4.113 4.350 0.003 0.000 0.287 31 T C -0.222 174.554 174.700 0.127 0.000 2.146 31 T CA 1.696 63.850 62.100 0.091 0.000 3.451 31 T CB -1.214 67.691 68.868 0.062 0.000 1.630 31 T HN 0.565 nan 8.240 nan 0.000 1.173 32 Y N 1.444 121.780 120.300 0.059 0.000 2.667 32 Y HA 0.635 5.187 4.550 0.003 0.000 0.340 32 Y C 0.434 176.227 175.900 -0.178 0.000 1.303 32 Y CA -1.428 56.637 58.100 -0.058 0.000 1.769 32 Y CB 0.260 38.662 38.460 -0.097 0.000 1.804 32 Y HN 0.292 nan 8.280 nan 0.000 0.451 33 L N 3.215 124.385 121.223 -0.089 0.000 2.431 33 L HA 0.594 4.936 4.340 0.003 0.000 0.266 33 L C -1.636 175.112 176.870 -0.203 0.000 0.978 33 L CA -0.392 54.249 54.840 -0.331 0.000 0.822 33 L CB 2.077 43.675 42.059 -0.769 0.000 1.310 33 L HN 0.372 nan 8.230 nan 0.000 0.409 34 N N 3.475 122.005 118.700 -0.283 0.000 2.240 34 N HA 0.482 5.224 4.740 0.003 0.000 0.302 34 N C -1.702 173.542 175.510 -0.444 0.000 1.106 34 N CA -0.232 52.686 53.050 -0.219 0.000 0.778 34 N CB 1.825 40.238 38.487 -0.123 0.000 1.431 34 N HN 0.513 nan 8.380 nan 0.000 0.479 35 W N 0.760 121.914 121.300 -0.243 0.000 2.666 35 W HA 0.501 5.163 4.660 0.003 0.000 0.334 35 W C -0.653 175.637 176.519 -0.381 0.000 1.051 35 W CA -0.461 56.813 57.345 -0.119 0.000 1.224 35 W CB 0.987 30.461 29.460 0.023 0.000 1.405 35 W HN 0.364 nan 8.180 nan 0.000 0.513 36 Y N 0.928 121.527 120.300 0.498 0.000 2.536 36 Y HA 0.383 4.934 4.550 0.003 0.000 0.347 36 Y C -0.238 175.892 175.900 0.384 0.000 1.000 36 Y CA -1.400 56.920 58.100 0.368 0.000 1.051 36 Y CB 2.292 40.941 38.460 0.316 0.000 1.259 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.681 122.698 119.800 0.362 0.000 2.327 37 Q HA 0.328 4.670 4.340 0.003 0.000 0.270 37 Q C -1.526 174.534 176.000 0.100 0.000 1.022 37 Q CA -0.786 55.090 55.803 0.122 0.000 0.773 37 Q CB 1.569 30.339 28.738 0.053 0.000 1.251 37 Q HN 0.777 nan 8.270 nan 0.000 0.457 38 Q N 4.206 124.065 119.800 0.098 0.000 2.333 38 Q HA 0.335 4.677 4.340 0.003 0.000 0.265 38 Q C -1.014 174.995 176.000 0.016 0.000 0.989 38 Q CA -0.579 55.284 55.803 0.101 0.000 0.842 38 Q CB 1.159 30.035 28.738 0.230 0.000 1.262 38 Q HN 0.494 nan 8.270 nan 0.000 0.451 39 K N 3.823 124.226 120.400 0.005 0.000 2.102 39 K HA 0.212 4.534 4.320 0.003 0.000 0.244 39 K C -1.911 174.696 176.600 0.012 0.000 1.021 39 K CA -1.793 54.491 56.287 -0.005 0.000 0.913 39 K CB 0.539 33.043 32.500 0.007 0.000 1.062 39 K HN 0.425 nan 8.250 nan 0.000 0.485 40 P HA -0.207 nan 4.420 nan 0.000 0.221 40 P C -0.111 177.202 177.300 0.023 0.000 1.141 40 P CA 1.489 64.603 63.100 0.025 0.000 0.794 40 P CB -0.004 31.710 31.700 0.023 0.000 0.764 41 D N -3.174 117.235 120.400 0.015 0.000 2.525 41 D HA 0.289 4.930 4.640 0.003 0.000 0.229 41 D C 1.328 177.631 176.300 0.004 0.000 1.202 41 D CA -0.032 53.974 54.000 0.010 0.000 0.828 41 D CB -0.524 40.280 40.800 0.007 0.000 1.008 41 D HN 0.108 nan 8.370 nan 0.000 0.493 42 G N 0.091 108.894 108.800 0.005 0.000 2.320 42 G HA2 -0.346 3.616 3.960 0.003 0.000 0.242 42 G HA3 -0.346 3.616 3.960 0.003 0.000 0.242 42 G C 0.654 175.543 174.900 -0.019 0.000 1.033 42 G CA 0.268 45.361 45.100 -0.012 0.000 0.620 42 G HN 0.698 nan 8.290 nan 0.000 0.517 43 T N 1.114 115.663 114.554 -0.008 0.000 2.908 43 T HA 0.419 4.771 4.350 0.003 0.000 0.301 43 T C 0.271 174.973 174.700 0.004 0.000 1.019 43 T CA 0.631 62.728 62.100 -0.005 0.000 1.152 43 T CB 0.619 69.489 68.868 0.003 0.000 0.966 43 T HN 0.865 nan 8.240 nan 0.000 0.540 44 V N 6.745 126.660 119.914 0.002 0.000 2.555 44 V HA 0.671 4.793 4.120 0.003 0.000 0.302 44 V C -0.124 176.020 176.094 0.084 0.000 1.038 44 V CA -0.785 61.534 62.300 0.032 0.000 0.887 44 V CB 1.857 33.651 31.823 -0.048 0.000 0.991 44 V HN 1.039 nan 8.190 nan 0.000 0.434 45 K N 3.935 124.426 120.400 0.152 0.000 2.508 45 K HA 0.672 4.994 4.320 0.003 0.000 0.260 45 K C -1.313 175.429 176.600 0.236 0.000 0.949 45 K CA -0.850 55.531 56.287 0.157 0.000 0.834 45 K CB 2.449 34.995 32.500 0.078 0.000 1.365 45 K HN 0.509 nan 8.250 nan 0.000 0.437 46 L N 3.315 124.652 121.223 0.189 0.000 2.410 46 L HA 0.076 4.418 4.340 0.003 0.000 0.273 46 L C -0.095 176.785 176.870 0.016 0.000 1.152 46 L CA -0.221 54.651 54.840 0.053 0.000 0.855 46 L CB 0.953 43.056 42.059 0.072 0.000 1.129 46 L HN 0.820 nan 8.230 nan 0.000 0.463 47 L N 5.583 126.784 121.223 -0.036 0.000 2.519 47 L HA 0.409 4.751 4.340 0.003 0.000 0.194 47 L C 0.085 176.975 176.870 0.033 0.000 1.072 47 L CA 0.820 55.630 54.840 -0.049 0.000 0.845 47 L CB 0.542 42.559 42.059 -0.069 0.000 1.138 47 L HN 0.432 nan 8.230 nan 0.000 0.487 48 I N -0.889 119.743 120.570 0.104 0.000 2.802 48 I HA 0.312 4.483 4.170 0.003 0.000 0.298 48 I C -1.501 174.717 176.117 0.169 0.000 1.176 48 I CA -0.798 60.562 61.300 0.100 0.000 1.025 48 I CB 2.398 40.477 38.000 0.131 0.000 1.243 48 I HN -0.073 nan 8.210 nan 0.000 0.424 49 F N 3.303 123.313 119.950 0.101 0.000 2.613 49 F HA 0.579 5.108 4.527 0.003 0.000 0.314 49 F C -0.389 175.537 175.800 0.210 0.000 1.075 49 F CA -1.387 56.665 58.000 0.087 0.000 0.945 49 F CB 0.433 39.462 39.000 0.050 0.000 1.310 49 F HN 0.450 nan 8.300 nan 0.000 0.467 50 Y N 1.883 122.280 120.300 0.162 0.000 3.027 50 Y HA -0.303 4.249 4.550 0.003 0.000 0.195 50 Y C 1.701 177.617 175.900 0.025 0.000 1.381 50 Y CA 1.198 59.372 58.100 0.122 0.000 1.015 50 Y CB -1.748 36.809 38.460 0.162 0.000 1.329 50 Y HN 1.311 nan 8.280 nan 0.000 0.462 51 T N -1.442 113.248 114.554 0.227 0.000 9.870 51 T HA -0.421 3.931 4.350 0.003 0.000 0.419 51 T C 1.439 176.233 174.700 0.156 0.000 1.442 51 T CA 3.997 66.228 62.100 0.217 0.000 2.446 51 T CB -1.165 67.884 68.868 0.302 0.000 2.959 51 T HN 1.367 nan 8.240 nan 0.000 1.178 52 S N -1.001 114.708 115.700 0.015 0.000 2.540 52 S HA 0.380 4.852 4.470 0.003 0.000 0.222 52 S C 0.688 175.201 174.600 -0.144 0.000 1.008 52 S CA -0.283 57.891 58.200 -0.043 0.000 0.939 52 S CB 0.194 63.359 63.200 -0.058 0.000 0.865 52 S HN 0.685 nan 8.310 nan 0.000 0.499 53 R N 1.276 121.598 120.500 -0.296 0.000 2.216 53 R HA 0.472 4.814 4.340 0.003 0.000 0.332 53 R C -1.212 174.665 176.300 -0.705 0.000 1.056 53 R CA -0.570 55.215 56.100 -0.525 0.000 0.901 53 R CB 0.233 30.142 30.300 -0.652 0.000 1.039 53 R HN 0.223 nan 8.270 nan 0.000 0.456 54 L N 4.433 125.475 121.223 -0.302 0.000 2.417 54 L HA 0.279 4.621 4.340 0.003 0.000 0.268 54 L C 0.533 177.458 176.870 0.092 0.000 1.158 54 L CA 0.145 54.924 54.840 -0.101 0.000 0.819 54 L CB 0.756 42.816 42.059 0.002 0.000 1.112 54 L HN 0.598 nan 8.230 nan 0.000 0.458 55 R N 0.749 121.420 120.500 0.285 0.000 2.596 55 R HA 0.614 4.956 4.340 0.003 0.000 0.267 55 R C -0.533 175.873 176.300 0.175 0.000 1.026 55 R CA -0.560 55.779 56.100 0.398 0.000 1.087 55 R CB 0.514 31.036 30.300 0.370 0.000 1.132 55 R HN 0.509 nan 8.270 nan 0.000 0.531 56 S N 0.196 115.980 115.700 0.140 0.000 2.533 56 S HA 0.395 4.867 4.470 0.003 0.000 0.282 56 S C 1.087 175.725 174.600 0.063 0.000 1.304 56 S CA 0.401 58.654 58.200 0.087 0.000 1.063 56 S CB 0.831 64.075 63.200 0.072 0.000 0.881 56 S HN 1.002 nan 8.310 nan 0.000 0.493 57 G N 1.502 110.335 108.800 0.055 0.000 2.232 57 G HA2 -0.228 3.734 3.960 0.003 0.000 0.226 57 G HA3 -0.228 3.734 3.960 0.003 0.000 0.226 57 G C 0.017 174.944 174.900 0.045 0.000 0.996 57 G CA -0.194 44.933 45.100 0.045 0.000 0.626 57 G HN 0.721 nan 8.290 nan 0.000 0.509 58 V N 2.620 122.561 119.914 0.044 0.000 2.546 58 V HA 0.470 4.592 4.120 0.003 0.000 0.284 58 V C -1.262 174.897 176.094 0.107 0.000 1.050 58 V CA -1.337 60.979 62.300 0.026 0.000 0.981 58 V CB 1.191 32.990 31.823 -0.041 0.000 0.990 58 V HN 0.150 nan 8.190 nan 0.000 0.474 59 P HA -0.007 nan 4.420 nan 0.000 0.264 59 P C 0.961 178.409 177.300 0.246 0.000 1.179 59 P CA 0.345 63.590 63.100 0.243 0.000 0.763 59 P CB 0.469 32.359 31.700 0.317 0.000 0.806 60 S N 3.249 119.020 115.700 0.118 0.000 2.419 60 S HA -0.214 4.258 4.470 0.003 0.000 0.235 60 S C 1.549 176.162 174.600 0.021 0.000 1.019 60 S CA 0.852 59.090 58.200 0.062 0.000 0.982 60 S CB -0.535 62.680 63.200 0.025 0.000 0.789 60 S HN 0.424 nan 8.310 nan 0.000 0.490 61 R N 0.220 120.709 120.500 -0.019 0.000 2.170 61 R HA 0.015 4.356 4.340 0.003 0.000 0.242 61 R C -0.314 175.786 176.300 -0.334 0.000 1.145 61 R CA 0.843 56.822 56.100 -0.201 0.000 0.984 61 R CB -0.381 29.725 30.300 -0.323 0.000 0.869 61 R HN 0.429 nan 8.270 nan 0.000 0.455 62 F N 0.661 120.561 119.950 -0.082 0.000 2.411 62 F HA 0.161 4.689 4.527 0.003 0.000 0.350 62 F C 0.615 176.342 175.800 -0.123 0.000 1.114 62 F CA -0.455 57.470 58.000 -0.125 0.000 1.135 62 F CB 1.403 40.343 39.000 -0.100 0.000 1.120 62 F HN -0.114 nan 8.300 nan 0.000 0.495 63 S N 1.521 117.204 115.700 -0.027 0.000 2.595 63 S HA 0.952 5.424 4.470 0.003 0.000 0.281 63 S C -0.633 173.904 174.600 -0.105 0.000 1.117 63 S CA -0.876 57.292 58.200 -0.054 0.000 0.873 63 S CB 1.968 65.123 63.200 -0.074 0.000 1.108 63 S HN 0.941 nan 8.310 nan 0.000 0.477 64 G N 0.742 109.501 108.800 -0.067 0.000 2.732 64 G HA2 0.613 4.575 3.960 0.003 0.000 0.295 64 G HA3 0.613 4.575 3.960 0.003 0.000 0.295 64 G C -0.706 174.229 174.900 0.058 0.000 1.456 64 G CA -0.565 44.512 45.100 -0.039 0.000 1.050 64 G HN 1.157 nan 8.290 nan 0.000 0.525 65 S N 0.300 116.053 115.700 0.087 0.000 2.751 65 S HA 1.004 5.476 4.470 0.003 0.000 0.310 65 S C 0.092 174.785 174.600 0.154 0.000 1.128 65 S CA -0.505 57.747 58.200 0.088 0.000 0.931 65 S CB 2.266 65.471 63.200 0.008 0.000 1.177 65 S HN 2.223 nan 8.310 nan 0.000 0.530 66 G N -0.727 108.092 108.800 0.031 0.000 2.358 66 G HA2 0.455 4.417 3.960 0.003 0.000 0.303 66 G HA3 0.455 4.417 3.960 0.003 0.000 0.303 66 G C -1.487 173.289 174.900 -0.208 0.000 1.537 66 G CA -0.618 44.330 45.100 -0.253 0.000 0.928 66 G HN 0.908 nan 8.290 nan 0.000 0.656 67 S N -0.647 114.818 115.700 -0.392 0.000 2.543 67 S HA 0.798 5.270 4.470 0.003 0.000 0.271 67 S C 0.865 175.329 174.600 -0.227 0.000 1.148 67 S CA 0.965 59.054 58.200 -0.184 0.000 0.914 67 S CB 1.317 64.448 63.200 -0.115 0.000 1.096 67 S HN 2.716 nan 8.310 nan 0.000 0.471 68 G N 2.787 111.559 108.800 -0.046 0.000 2.950 68 G HA2 -0.360 3.602 3.960 0.003 0.000 0.299 68 G HA3 -0.360 3.602 3.960 0.003 0.000 0.299 68 G C 0.928 175.878 174.900 0.083 0.000 1.310 68 G CA 1.495 46.596 45.100 0.002 0.000 0.994 68 G HN 1.469 nan 8.290 nan 0.000 0.575 69 T N -1.893 112.660 114.554 -0.000 0.000 2.975 69 T HA 0.441 4.793 4.350 0.003 0.000 0.257 69 T C -0.004 174.693 174.700 -0.005 0.000 1.003 69 T CA 1.049 63.210 62.100 0.102 0.000 0.932 69 T CB 0.629 69.532 68.868 0.059 0.000 1.087 69 T HN 0.445 nan 8.240 nan 0.000 0.512 70 D N 1.177 121.378 120.400 -0.332 0.000 2.217 70 D HA 0.581 5.223 4.640 0.003 0.000 0.243 70 D C -1.202 174.640 176.300 -0.764 0.000 1.054 70 D CA -0.267 53.537 54.000 -0.326 0.000 0.838 70 D CB 1.062 41.750 40.800 -0.187 0.000 1.162 70 D HN 0.287 nan 8.370 nan 0.000 0.472 71 Y N -0.140 120.242 120.300 0.136 0.000 2.581 71 Y HA 0.609 5.161 4.550 0.003 0.000 0.345 71 Y C -0.016 176.070 175.900 0.311 0.000 1.036 71 Y CA -0.777 57.465 58.100 0.238 0.000 1.042 71 Y CB 2.282 40.915 38.460 0.288 0.000 1.289 71 Y HN 0.142 nan 8.280 nan 0.000 0.471 72 S N 1.611 117.559 115.700 0.413 0.000 2.541 72 S HA 0.593 5.064 4.470 0.003 0.000 0.271 72 S C -2.110 172.355 174.600 -0.225 0.000 1.133 72 S CA -0.617 57.653 58.200 0.116 0.000 0.876 72 S CB 2.082 65.280 63.200 -0.004 0.000 1.105 72 S HN 0.504 nan 8.310 nan 0.000 0.470 73 L N 2.495 123.328 121.223 -0.650 0.000 2.325 73 L HA 0.719 5.061 4.340 0.003 0.000 0.281 73 L C -0.677 175.920 176.870 -0.455 0.000 1.004 73 L CA 0.363 54.683 54.840 -0.866 0.000 0.823 73 L CB 1.511 42.759 42.059 -1.352 0.000 1.236 73 L HN 0.654 nan 8.230 nan 0.000 0.415 74 T N 6.305 120.664 114.554 -0.325 0.000 2.823 74 T HA 0.596 4.948 4.350 0.003 0.000 0.279 74 T C -0.218 174.283 174.700 -0.332 0.000 0.998 74 T CA -0.113 61.826 62.100 -0.268 0.000 0.994 74 T CB 0.980 69.734 68.868 -0.190 0.000 0.960 74 T HN 0.420 nan 8.240 nan 0.000 0.448 75 I N 2.875 123.213 120.570 -0.386 0.000 2.371 75 I HA 0.237 4.409 4.170 0.003 0.000 0.282 75 I C 0.234 176.126 176.117 -0.375 0.000 1.031 75 I CA -0.584 60.377 61.300 -0.565 0.000 1.180 75 I CB 1.152 38.794 38.000 -0.597 0.000 1.336 75 I HN 0.520 nan 8.210 nan 0.000 0.467 76 S N 5.766 121.262 115.700 -0.339 0.000 2.455 76 S HA 0.227 4.699 4.470 0.003 0.000 0.278 76 S C -0.100 174.368 174.600 -0.221 0.000 1.216 76 S CA -0.414 57.654 58.200 -0.220 0.000 1.055 76 S CB -0.117 62.978 63.200 -0.175 0.000 0.939 76 S HN 0.808 nan 8.310 nan 0.000 0.494 77 N N 1.118 119.717 118.700 -0.168 0.000 2.411 77 N HA -0.139 4.603 4.740 0.003 0.000 0.286 77 N C -1.096 174.321 175.510 -0.155 0.000 1.382 77 N CA -0.118 52.849 53.050 -0.138 0.000 0.630 77 N CB -0.851 37.568 38.487 -0.113 0.000 0.904 77 N HN 0.578 nan 8.380 nan 0.000 0.516 78 L N 1.735 122.883 121.223 -0.125 0.000 2.477 78 L HA 0.099 4.440 4.340 0.003 0.000 0.272 78 L C 0.966 177.798 176.870 -0.063 0.000 1.157 78 L CA 0.732 55.512 54.840 -0.101 0.000 0.889 78 L CB 0.350 42.367 42.059 -0.071 0.000 1.158 78 L HN 0.470 nan 8.230 nan 0.000 0.473 79 E N 1.889 122.064 120.200 -0.042 0.000 2.232 79 E HA 0.073 4.424 4.350 0.003 0.000 0.265 79 E C 0.093 176.699 176.600 0.011 0.000 1.001 79 E CA -0.655 55.738 56.400 -0.011 0.000 0.870 79 E CB 1.650 31.354 29.700 0.007 0.000 1.175 79 E HN 0.423 nan 8.360 nan 0.000 0.407 80 Q N 1.087 120.891 119.800 0.007 0.000 2.152 80 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 80 Q C 1.155 177.175 176.000 0.032 0.000 0.985 80 Q CA 2.009 57.817 55.803 0.007 0.000 0.863 80 Q CB 0.004 28.740 28.738 -0.004 0.000 0.904 80 Q HN 0.497 nan 8.270 nan 0.000 0.422 81 E N 0.054 120.285 120.200 0.051 0.000 2.265 81 E HA -0.147 4.205 4.350 0.003 0.000 0.196 81 E C 0.853 177.528 176.600 0.126 0.000 0.996 81 E CA 1.181 57.627 56.400 0.078 0.000 0.832 81 E CB -0.018 29.734 29.700 0.088 0.000 0.756 81 E HN 0.419 nan 8.360 nan 0.000 0.491 82 D N 0.162 120.656 120.400 0.156 0.000 2.352 82 D HA 0.006 4.647 4.640 0.003 0.000 0.232 82 D C 0.021 176.475 176.300 0.257 0.000 1.055 82 D CA 0.256 54.417 54.000 0.269 0.000 0.891 82 D CB -0.065 40.883 40.800 0.247 0.000 0.897 82 D HN 0.245 nan 8.370 nan 0.000 0.529 83 I N 1.269 121.925 120.570 0.142 0.000 2.505 83 I HA 0.236 4.408 4.170 0.003 0.000 0.287 83 I C 0.696 176.852 176.117 0.064 0.000 1.104 83 I CA 0.066 61.430 61.300 0.107 0.000 1.387 83 I CB 0.307 38.340 38.000 0.054 0.000 1.404 83 I HN -0.092 nan 8.210 nan 0.000 0.528 84 A N 4.553 127.383 122.820 0.017 0.000 2.457 84 A HA 0.727 5.049 4.320 0.003 0.000 0.305 84 A C -0.853 176.587 177.584 -0.240 0.000 1.110 84 A CA -0.634 51.318 52.037 -0.142 0.000 0.616 84 A CB 1.171 20.008 19.000 -0.271 0.000 1.371 84 A HN 0.416 nan 8.150 nan 0.000 0.525 85 T N 0.759 115.123 114.554 -0.316 0.000 2.824 85 T HA 0.638 4.990 4.350 0.003 0.000 0.282 85 T C -1.637 172.807 174.700 -0.425 0.000 0.993 85 T CA 0.112 62.044 62.100 -0.280 0.000 0.967 85 T CB 0.613 69.402 68.868 -0.132 0.000 0.960 85 T HN 0.372 nan 8.240 nan 0.000 0.441 86 Y N 2.039 122.292 120.300 -0.078 0.000 2.341 86 Y HA 0.633 5.185 4.550 0.003 0.000 0.337 86 Y C -0.501 175.453 175.900 0.090 0.000 1.014 86 Y CA -1.219 56.970 58.100 0.149 0.000 1.111 86 Y CB 0.948 39.535 38.460 0.211 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.462 87 F N 2.115 122.367 119.950 0.502 0.000 2.507 87 F HA 0.534 5.063 4.527 0.003 0.000 0.325 87 F C -0.083 175.926 175.800 0.347 0.000 1.116 87 F CA -1.491 56.759 58.000 0.417 0.000 0.930 87 F CB 0.965 40.200 39.000 0.390 0.000 1.146 87 F HN 0.497 nan 8.300 nan 0.000 0.447 88 c N 1.830 120.523 118.600 0.156 0.000 2.398 88 c HA 0.791 5.363 4.570 0.003 0.000 0.364 88 c C -0.386 173.626 174.090 -0.129 0.000 1.219 88 c CA -0.623 55.463 56.329 -0.406 0.000 2.312 88 c CB 1.269 43.208 42.510 -0.951 0.000 2.428 88 c HN 0.862 nan 8.230 nan 0.000 0.564 89 Q N 1.660 121.301 119.800 -0.265 0.000 2.315 89 Q HA 0.427 4.769 4.340 0.003 0.000 0.273 89 Q C -1.458 174.336 176.000 -0.343 0.000 1.053 89 Q CA -0.049 55.525 55.803 -0.382 0.000 0.817 89 Q CB 2.285 30.714 28.738 -0.514 0.000 1.326 89 Q HN 0.982 nan 8.270 nan 0.000 0.423 90 Q N 1.045 120.662 119.800 -0.306 0.000 2.230 90 Q HA 0.667 5.009 4.340 0.003 0.000 0.253 90 Q C 0.200 176.091 176.000 -0.183 0.000 0.919 90 Q CA -0.247 55.422 55.803 -0.223 0.000 0.908 90 Q CB 1.416 30.062 28.738 -0.154 0.000 1.245 90 Q HN 0.695 nan 8.270 nan 0.000 0.437 91 G N 0.710 109.441 108.800 -0.115 0.000 3.690 91 G HA2 0.059 4.021 3.960 0.003 0.000 0.283 91 G HA3 0.059 4.021 3.960 0.003 0.000 0.283 91 G C 0.597 175.458 174.900 -0.065 0.000 1.057 91 G CA 0.174 45.209 45.100 -0.108 0.000 0.821 91 G HN 0.643 nan 8.290 nan 0.000 0.526 92 S N 0.113 115.824 115.700 0.017 0.000 2.377 92 S HA 0.195 4.667 4.470 0.003 0.000 0.223 92 S C 1.259 175.868 174.600 0.016 0.000 1.030 92 S CA 0.453 58.714 58.200 0.101 0.000 0.970 92 S CB 0.085 63.373 63.200 0.148 0.000 0.830 92 S HN 0.207 nan 8.310 nan 0.000 0.473 93 R N 0.147 120.640 120.500 -0.011 0.000 2.919 93 R HA 0.540 4.882 4.340 0.003 0.000 0.260 93 R C -0.846 175.430 176.300 -0.039 0.000 1.067 93 R CA -0.704 55.385 56.100 -0.019 0.000 1.003 93 R CB 0.945 31.242 30.300 -0.004 0.000 1.192 93 R HN 0.281 nan 8.270 nan 0.000 0.488 94 I N 3.580 124.129 120.570 -0.034 0.000 2.359 94 I HA 0.254 4.426 4.170 0.003 0.000 0.294 94 I C -1.430 174.673 176.117 -0.024 0.000 0.987 94 I CA -1.844 59.435 61.300 -0.036 0.000 1.225 94 I CB 1.589 39.569 38.000 -0.034 0.000 1.366 94 I HN 0.271 nan 8.210 nan 0.000 0.466 95 P HA 0.206 nan 4.420 nan 0.000 0.272 95 P C -2.655 174.614 177.300 -0.052 0.000 1.230 95 P CA -1.210 61.874 63.100 -0.026 0.000 0.788 95 P CB -0.236 31.460 31.700 -0.007 0.000 0.949 96 P HA 0.006 nan 4.420 nan 0.000 0.263 96 P C -0.180 177.021 177.300 -0.165 0.000 1.195 96 P CA 0.562 63.563 63.100 -0.166 0.000 0.762 96 P CB 0.036 31.622 31.700 -0.191 0.000 0.799 97 T N 0.703 115.126 114.554 -0.219 0.000 2.876 97 T HA 0.640 4.992 4.350 0.003 0.000 0.289 97 T C -0.462 174.098 174.700 -0.234 0.000 1.014 97 T CA -0.662 61.377 62.100 -0.102 0.000 0.986 97 T CB 0.772 69.626 68.868 -0.022 0.000 1.021 97 T HN 0.025 nan 8.240 nan 0.000 0.458 98 F N 0.867 120.813 119.950 -0.007 0.000 2.399 98 F HA 0.682 5.211 4.527 0.003 0.000 0.328 98 F C 1.342 177.191 175.800 0.081 0.000 1.084 98 F CA -0.242 57.775 58.000 0.029 0.000 1.053 98 F CB 1.369 40.365 39.000 -0.006 0.000 1.209 98 F HN 0.985 nan 8.300 nan 0.000 0.502 99 G N 0.027 109.015 108.800 0.315 0.000 2.557 99 G HA2 0.403 4.365 3.960 0.003 0.000 0.292 99 G HA3 0.403 4.365 3.960 0.003 0.000 0.292 99 G C 0.879 175.981 174.900 0.338 0.000 1.237 99 G CA -0.301 44.946 45.100 0.244 0.000 0.978 99 G HN 0.883 nan 8.290 nan 0.000 0.498 100 G N -1.716 107.211 108.800 0.212 0.000 2.712 100 G HA2 0.482 4.444 3.960 0.003 0.000 0.212 100 G HA3 0.482 4.444 3.960 0.003 0.000 0.212 100 G C 0.899 175.828 174.900 0.049 0.000 1.142 100 G CA 0.937 46.147 45.100 0.184 0.000 0.789 100 G HN 1.953 nan 8.290 nan 0.000 0.535 101 G N -1.778 106.944 108.800 -0.131 0.000 2.617 101 G HA2 0.213 4.175 3.960 0.003 0.000 0.686 101 G HA3 0.213 4.175 3.960 0.003 0.000 0.686 101 G C -0.695 174.087 174.900 -0.196 0.000 1.214 101 G CA -0.400 44.369 45.100 -0.551 0.000 0.796 101 G HN 0.576 nan 8.290 nan 0.000 0.654 102 T N 1.447 115.917 114.554 -0.140 0.000 2.847 102 T HA 0.525 4.876 4.350 0.003 0.000 0.291 102 T C 0.175 174.892 174.700 0.030 0.000 0.998 102 T CA -0.571 61.536 62.100 0.010 0.000 0.967 102 T CB 1.584 70.519 68.868 0.112 0.000 0.954 102 T HN 0.753 nan 8.240 nan 0.000 0.441 103 K N 3.224 123.633 120.400 0.015 0.000 2.276 103 K HA 0.544 4.865 4.320 0.003 0.000 0.283 103 K C -0.653 176.009 176.600 0.102 0.000 1.044 103 K CA -0.734 55.578 56.287 0.041 0.000 0.944 103 K CB 0.454 32.969 32.500 0.026 0.000 1.012 103 K HN 0.401 nan 8.250 nan 0.000 0.472 104 L N 3.100 124.414 121.223 0.152 0.000 2.317 104 L HA 0.465 4.807 4.340 0.003 0.000 0.281 104 L C -0.892 176.059 176.870 0.136 0.000 1.024 104 L CA 0.072 55.010 54.840 0.162 0.000 0.810 104 L CB 1.515 43.723 42.059 0.249 0.000 1.240 104 L HN 0.800 nan 8.230 nan 0.000 0.427 105 E N 4.490 124.766 120.200 0.127 0.000 2.256 105 E HA 0.450 4.802 4.350 0.003 0.000 0.267 105 E C -1.434 175.240 176.600 0.123 0.000 0.892 105 E CA -0.788 55.700 56.400 0.148 0.000 0.775 105 E CB 1.889 31.709 29.700 0.200 0.000 1.207 105 E HN 0.695 nan 8.360 nan 0.000 0.420 106 I N 3.923 124.552 120.570 0.099 0.000 2.377 106 I HA 0.163 4.335 4.170 0.003 0.000 0.293 106 I C -0.155 175.977 176.117 0.025 0.000 0.987 106 I CA -0.932 60.389 61.300 0.036 0.000 1.185 106 I CB 1.374 39.368 38.000 -0.011 0.000 1.341 106 I HN 0.436 nan 8.210 nan 0.000 0.455 107 L N 8.524 129.755 121.223 0.013 0.000 2.349 107 L HA 0.487 4.829 4.340 0.003 0.000 0.275 107 L C -0.041 176.696 176.870 -0.222 0.000 1.115 107 L CA 0.435 55.275 54.840 -0.001 0.000 0.820 107 L CB 0.410 42.505 42.059 0.060 0.000 1.135 107 L HN 0.745 nan 8.230 nan 0.000 0.445 108 R N 3.661 123.843 120.500 -0.531 0.000 2.781 108 R HA 0.907 5.249 4.340 0.003 0.000 0.268 108 R C -1.125 174.971 176.300 -0.340 0.000 1.047 108 R CA -0.629 55.196 56.100 -0.459 0.000 0.925 108 R CB 0.469 30.447 30.300 -0.537 0.000 1.246 108 R HN 0.708 nan 8.270 nan 0.000 0.456 109 A N 0.915 123.633 122.820 -0.170 0.000 2.445 109 A HA 0.228 4.550 4.320 0.003 0.000 0.242 109 A C -0.747 176.877 177.584 0.066 0.000 1.075 109 A CA -0.168 51.853 52.037 -0.025 0.000 0.777 109 A CB -0.231 18.765 19.000 -0.005 0.000 1.013 109 A HN 0.647 nan 8.150 nan 0.000 0.493 110 D N 0.633 121.140 120.400 0.178 0.000 2.455 110 D HA 0.446 5.088 4.640 0.003 0.000 0.241 110 D C 0.137 176.591 176.300 0.257 0.000 1.138 110 D CA 1.482 55.660 54.000 0.297 0.000 0.877 110 D CB 0.820 41.752 40.800 0.220 0.000 1.187 110 D HN 0.754 nan 8.370 nan 0.000 0.451 111 A N 1.380 124.409 122.820 0.348 0.000 2.374 111 A HA 0.738 5.060 4.320 0.003 0.000 0.305 111 A C -0.597 177.178 177.584 0.318 0.000 1.053 111 A CA -0.759 51.438 52.037 0.267 0.000 0.726 111 A CB 1.483 20.622 19.000 0.231 0.000 1.229 111 A HN 0.574 nan 8.150 nan 0.000 0.431 112 A N 3.567 126.521 122.820 0.224 0.000 2.316 112 A HA 0.810 5.132 4.320 0.003 0.000 0.284 112 A C -2.365 175.295 177.584 0.126 0.000 1.115 112 A CA -1.604 50.540 52.037 0.179 0.000 0.812 112 A CB -0.039 19.040 19.000 0.131 0.000 1.064 112 A HN 0.621 nan 8.150 nan 0.000 0.489 113 P HA 0.185 nan 4.420 nan 0.000 0.275 113 P C -0.486 176.853 177.300 0.066 0.000 1.228 113 P CA 0.092 63.241 63.100 0.083 0.000 0.786 113 P CB 0.688 32.301 31.700 -0.146 0.000 0.927 114 T N 2.119 116.733 114.554 0.100 0.000 2.733 114 T HA 0.233 4.585 4.350 0.003 0.000 0.294 114 T C 0.043 174.787 174.700 0.074 0.000 0.956 114 T CA -0.278 61.864 62.100 0.071 0.000 0.987 114 T CB 0.483 69.397 68.868 0.077 0.000 0.920 114 T HN 0.227 nan 8.240 nan 0.000 0.470 115 V N 4.060 123.991 119.914 0.029 0.000 2.539 115 V HA 0.709 4.831 4.120 0.003 0.000 0.292 115 V C -0.317 175.785 176.094 0.012 0.000 1.045 115 V CA -0.075 62.236 62.300 0.018 0.000 0.945 115 V CB 1.720 33.510 31.823 -0.055 0.000 0.993 115 V HN 0.891 nan 8.190 nan 0.000 0.464 116 S N 6.480 122.196 115.700 0.027 0.000 2.536 116 S HA 0.621 5.093 4.470 0.003 0.000 0.287 116 S C -0.769 173.686 174.600 -0.243 0.000 1.101 116 S CA -0.424 57.703 58.200 -0.121 0.000 0.950 116 S CB 1.670 64.833 63.200 -0.061 0.000 1.056 116 S HN 0.800 nan 8.310 nan 0.000 0.481 117 I N 2.750 123.098 120.570 -0.371 0.000 2.433 117 I HA 0.547 4.719 4.170 0.003 0.000 0.292 117 I C -1.829 174.047 176.117 -0.402 0.000 1.001 117 I CA -0.966 60.219 61.300 -0.192 0.000 1.119 117 I CB 0.760 38.804 38.000 0.072 0.000 1.289 117 I HN 0.524 nan 8.210 nan 0.000 0.438 118 F N 8.675 128.623 119.950 -0.004 0.000 2.427 118 F HA 0.489 5.018 4.527 0.004 0.000 0.348 118 F C -1.984 173.686 175.800 -0.217 0.000 1.125 118 F CA -2.263 55.665 58.000 -0.121 0.000 0.989 118 F CB 1.284 40.208 39.000 -0.127 0.000 1.165 118 F HN 0.281 nan 8.300 nan 0.000 0.442 119 P HA 0.119 nan 4.420 nan 0.000 0.270 119 P C -2.644 174.470 177.300 -0.310 0.000 1.223 119 P CA -1.153 61.537 63.100 -0.682 0.000 0.785 119 P CB 0.088 31.097 31.700 -1.152 0.000 0.923 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C 0.180 177.352 177.300 -0.214 0.000 1.200 120 P CA 0.175 63.080 63.100 -0.326 0.000 0.772 120 P CB 0.131 31.495 31.700 -0.560 0.000 0.855 121 S N 0.570 116.176 115.700 -0.158 0.000 2.610 121 S HA 0.178 4.650 4.470 0.003 0.000 0.273 121 S C 1.241 175.788 174.600 -0.088 0.000 1.274 121 S CA -0.330 57.806 58.200 -0.107 0.000 1.023 121 S CB 0.712 63.858 63.200 -0.090 0.000 0.962 121 S HN 0.299 nan 8.310 nan 0.000 0.523 122 S N 1.606 117.272 115.700 -0.057 0.000 2.380 122 S HA -0.180 4.291 4.470 0.003 0.000 0.229 122 S C 1.694 176.272 174.600 -0.036 0.000 1.043 122 S CA 1.918 60.097 58.200 -0.036 0.000 1.038 122 S CB -0.585 62.603 63.200 -0.021 0.000 0.872 122 S HN 0.875 nan 8.310 nan 0.000 0.456 123 E N 0.711 120.887 120.200 -0.040 0.000 2.150 123 E HA -0.198 4.154 4.350 0.003 0.000 0.193 123 E C 2.272 178.846 176.600 -0.044 0.000 0.985 123 E CA 0.859 57.237 56.400 -0.036 0.000 0.814 123 E CB -0.128 29.551 29.700 -0.036 0.000 0.752 123 E HN 0.560 nan 8.360 nan 0.000 0.466 124 Q N 0.856 120.618 119.800 -0.063 0.000 2.016 124 Q HA -0.143 4.199 4.340 0.003 0.000 0.200 124 Q C 2.294 178.255 176.000 -0.065 0.000 0.978 124 Q CA 0.946 56.705 55.803 -0.073 0.000 0.833 124 Q CB 0.013 28.686 28.738 -0.109 0.000 0.895 124 Q HN 0.272 nan 8.270 nan 0.000 0.427 125 L N 0.470 121.650 121.223 -0.071 0.000 2.012 125 L HA -0.228 4.114 4.340 0.003 0.000 0.210 125 L C 2.772 179.634 176.870 -0.014 0.000 1.073 125 L CA 1.871 56.685 54.840 -0.043 0.000 0.748 125 L CB -0.893 41.151 42.059 -0.026 0.000 0.891 125 L HN 0.507 nan 8.230 nan 0.000 0.431 126 T N -4.465 110.081 114.554 -0.013 0.000 2.833 126 T HA -0.144 4.208 4.350 0.003 0.000 0.269 126 T C 1.829 176.524 174.700 -0.008 0.000 1.054 126 T CA 1.520 63.617 62.100 -0.005 0.000 1.135 126 T CB -0.370 68.495 68.868 -0.006 0.000 0.869 126 T HN 0.235 nan 8.240 nan 0.000 0.466 127 S N 0.486 116.176 115.700 -0.017 0.000 2.489 127 S HA 0.413 4.885 4.470 0.003 0.000 0.228 127 S C 1.869 176.460 174.600 -0.015 0.000 0.995 127 S CA 0.628 58.818 58.200 -0.017 0.000 0.934 127 S CB -0.152 63.033 63.200 -0.024 0.000 0.771 127 S HN 0.974 nan 8.310 nan 0.000 0.522 128 G N 0.392 109.183 108.800 -0.015 0.000 3.288 128 G HA2 -0.000 3.962 3.960 0.003 0.000 0.195 128 G HA3 -0.000 3.962 3.960 0.003 0.000 0.195 128 G C 0.241 175.133 174.900 -0.015 0.000 1.093 128 G CA -0.337 44.758 45.100 -0.008 0.000 0.852 128 G HN 0.749 nan 8.290 nan 0.000 0.453 129 G N 0.064 108.841 108.800 -0.039 0.000 2.488 129 G HA2 0.777 4.739 3.960 0.003 0.000 0.318 129 G HA3 0.777 4.739 3.960 0.003 0.000 0.318 129 G C -0.314 174.518 174.900 -0.114 0.000 1.188 129 G CA 0.395 45.459 45.100 -0.060 0.000 0.944 129 G HN 1.557 nan 8.290 nan 0.000 0.495 130 A N 0.234 122.955 122.820 -0.164 0.000 2.411 130 A HA 0.709 5.031 4.320 0.003 0.000 0.285 130 A C -0.349 177.044 177.584 -0.318 0.000 1.129 130 A CA -0.443 51.386 52.037 -0.347 0.000 0.736 130 A CB 1.412 20.113 19.000 -0.497 0.000 1.186 130 A HN 0.659 nan 8.150 nan 0.000 0.445 131 S N 0.855 116.374 115.700 -0.302 0.000 2.519 131 S HA 0.557 5.029 4.470 0.003 0.000 0.309 131 S C -0.606 173.835 174.600 -0.265 0.000 1.100 131 S CA -0.516 57.533 58.200 -0.251 0.000 1.059 131 S CB 1.575 64.670 63.200 -0.175 0.000 1.008 131 S HN 1.291 nan 8.310 nan 0.000 0.478 132 V N 5.548 125.294 119.914 -0.281 0.000 2.398 132 V HA 0.687 4.809 4.120 0.003 0.000 0.286 132 V C -0.646 175.393 176.094 -0.091 0.000 1.026 132 V CA -0.276 61.929 62.300 -0.158 0.000 0.868 132 V CB 1.240 33.000 31.823 -0.106 0.000 0.982 132 V HN 0.630 nan 8.190 nan 0.000 0.443 133 V N 5.885 125.831 119.914 0.055 0.000 2.612 133 V HA 0.520 4.642 4.120 0.003 0.000 0.301 133 V C -0.060 176.128 176.094 0.157 0.000 1.046 133 V CA -0.510 61.806 62.300 0.026 0.000 0.946 133 V CB 1.576 33.264 31.823 -0.226 0.000 1.003 133 V HN 1.008 nan 8.190 nan 0.000 0.459 134 c N 5.101 123.743 118.600 0.071 0.000 2.381 134 c HA 0.664 5.236 4.570 0.003 0.000 0.328 134 c C -0.832 173.181 174.090 -0.129 0.000 1.190 134 c CA -0.679 55.636 56.329 -0.023 0.000 1.369 134 c CB -0.096 42.350 42.510 -0.107 0.000 2.029 134 c HN 0.674 nan 8.230 nan 0.000 0.448 135 F N 6.337 126.386 119.950 0.164 0.000 2.410 135 F HA 0.562 5.091 4.527 0.003 0.000 0.349 135 F C 0.256 176.090 175.800 0.058 0.000 1.117 135 F CA -0.970 57.107 58.000 0.129 0.000 1.104 135 F CB 1.166 40.291 39.000 0.208 0.000 1.122 135 F HN 0.254 nan 8.300 nan 0.000 0.483 136 L N 5.067 126.436 121.223 0.244 0.000 2.387 136 L HA 0.373 4.715 4.340 0.003 0.000 0.259 136 L C -0.512 176.544 176.870 0.311 0.000 1.050 136 L CA -0.391 54.525 54.840 0.127 0.000 0.922 136 L CB 0.212 42.217 42.059 -0.091 0.000 1.280 136 L HN 0.488 nan 8.230 nan 0.000 0.449 137 N N 2.041 120.899 118.700 0.264 0.000 2.495 137 N HA 0.240 4.982 4.740 0.003 0.000 0.280 137 N C 0.017 175.681 175.510 0.256 0.000 1.168 137 N CA -0.510 52.677 53.050 0.229 0.000 0.978 137 N CB 0.893 39.446 38.487 0.110 0.000 1.191 137 N HN 0.381 nan 8.380 nan 0.000 0.497 138 N N -0.360 118.411 118.700 0.119 0.000 2.608 138 N HA -0.212 4.530 4.740 0.003 0.000 0.273 138 N C -1.382 174.222 175.510 0.157 0.000 1.133 138 N CA 0.522 53.606 53.050 0.058 0.000 0.726 138 N CB -1.353 37.173 38.487 0.065 0.000 0.890 138 N HN 0.457 nan 8.380 nan 0.000 0.548 139 F N -1.371 118.654 119.950 0.125 0.000 2.675 139 F HA 0.850 5.378 4.527 0.002 0.000 0.324 139 F C -0.814 175.175 175.800 0.315 0.000 1.106 139 F CA -1.417 56.657 58.000 0.123 0.000 0.970 139 F CB 1.338 40.268 39.000 -0.118 0.000 1.385 139 F HN 0.018 nan 8.300 nan 0.000 0.489 140 Y N 0.932 121.517 120.300 0.474 0.000 2.480 140 Y HA 0.570 5.122 4.550 0.003 0.000 0.329 140 Y C -3.078 173.170 175.900 0.580 0.000 1.127 140 Y CA -2.141 56.232 58.100 0.455 0.000 1.037 140 Y CB 2.547 41.153 38.460 0.244 0.000 1.320 140 Y HN 0.408 nan 8.280 nan 0.000 0.446 141 P HA 0.209 nan 4.420 nan 0.000 0.286 141 P C 0.146 177.453 177.300 0.012 0.000 1.293 141 P CA -0.271 62.505 63.100 -0.541 0.000 0.770 141 P CB 0.920 32.419 31.700 -0.335 0.000 1.206 142 K N -0.189 120.060 120.400 -0.252 0.000 2.211 142 K HA -0.062 4.260 4.320 0.003 0.000 0.203 142 K C -0.232 176.458 176.600 0.150 0.000 1.050 142 K CA 0.995 57.099 56.287 -0.304 0.000 0.945 142 K CB -0.285 31.688 32.500 -0.879 0.000 0.732 142 K HN 0.467 nan 8.250 nan 0.000 0.451 143 D N 1.609 122.058 120.400 0.080 0.000 2.346 143 D HA 0.063 4.705 4.640 0.003 0.000 0.260 143 D C -0.204 176.249 176.300 0.255 0.000 1.252 143 D CA 0.504 54.571 54.000 0.111 0.000 0.895 143 D CB 0.866 41.670 40.800 0.007 0.000 1.097 143 D HN 0.204 nan 8.370 nan 0.000 0.489 144 I N 1.706 122.449 120.570 0.288 0.000 2.994 144 I HA 0.279 4.450 4.170 0.003 0.000 0.306 144 I C -1.487 174.707 176.117 0.129 0.000 1.195 144 I CA -0.928 60.453 61.300 0.134 0.000 1.001 144 I CB 2.806 40.676 38.000 -0.216 0.000 1.244 144 I HN 0.143 nan 8.210 nan 0.000 0.437 145 N N 4.105 122.818 118.700 0.022 0.000 2.352 145 N HA 0.610 5.352 4.740 0.003 0.000 0.291 145 N C -2.025 173.440 175.510 -0.075 0.000 1.040 145 N CA -0.396 52.664 53.050 0.017 0.000 0.864 145 N CB 2.050 40.552 38.487 0.024 0.000 1.440 145 N HN 0.260 nan 8.380 nan 0.000 0.483 146 V N 2.726 122.578 119.914 -0.103 0.000 2.581 146 V HA 0.549 4.670 4.120 0.003 0.000 0.303 146 V C -0.274 175.721 176.094 -0.166 0.000 1.041 146 V CA -0.652 61.527 62.300 -0.202 0.000 0.907 146 V CB 1.727 33.375 31.823 -0.293 0.000 0.994 146 V HN 0.636 nan 8.190 nan 0.000 0.442 147 K N 2.731 122.994 120.400 -0.229 0.000 2.443 147 K HA 0.466 4.788 4.320 0.003 0.000 0.252 147 K C -1.727 174.737 176.600 -0.227 0.000 0.933 147 K CA -0.457 55.754 56.287 -0.127 0.000 0.792 147 K CB 2.232 34.694 32.500 -0.064 0.000 1.185 147 K HN 0.578 nan 8.250 nan 0.000 0.425 148 W N 2.289 123.573 121.300 -0.028 0.000 2.438 148 W HA 0.403 5.066 4.660 0.004 0.000 0.324 148 W C 0.057 176.543 176.519 -0.054 0.000 1.119 148 W CA -0.484 56.844 57.345 -0.028 0.000 1.221 148 W CB 1.130 30.587 29.460 -0.006 0.000 1.253 148 W HN 0.066 nan 8.180 nan 0.000 0.555 149 K N 3.979 124.479 120.400 0.167 0.000 2.541 149 K HA 0.466 4.788 4.320 0.003 0.000 0.250 149 K C -1.234 175.314 176.600 -0.087 0.000 0.950 149 K CA -0.789 55.509 56.287 0.018 0.000 0.805 149 K CB 2.050 34.536 32.500 -0.024 0.000 1.166 149 K HN 0.413 nan 8.250 nan 0.000 0.430 150 I N 3.061 123.516 120.570 -0.191 0.000 2.354 150 I HA 0.085 4.257 4.170 0.003 0.000 0.286 150 I C -0.456 175.471 176.117 -0.316 0.000 1.007 150 I CA -0.396 60.640 61.300 -0.439 0.000 1.167 150 I CB 1.232 38.894 38.000 -0.562 0.000 1.320 150 I HN 0.627 nan 8.210 nan 0.000 0.458 151 D N 5.762 125.994 120.400 -0.281 0.000 2.689 151 D HA -0.197 4.445 4.640 0.003 0.000 0.237 151 D C 1.106 177.352 176.300 -0.090 0.000 1.148 151 D CA 1.645 55.561 54.000 -0.140 0.000 0.656 151 D CB -0.765 40.011 40.800 -0.041 0.000 1.050 151 D HN 1.121 nan 8.370 nan 0.000 0.426 152 G N -1.178 107.564 108.800 -0.097 0.000 2.336 152 G HA2 -0.302 3.659 3.960 0.003 0.000 0.233 152 G HA3 -0.302 3.659 3.960 0.003 0.000 0.233 152 G C 0.348 175.215 174.900 -0.054 0.000 1.053 152 G CA 0.635 45.697 45.100 -0.064 0.000 0.625 152 G HN 1.264 nan 8.290 nan 0.000 0.511 153 S N 0.759 116.422 115.700 -0.061 0.000 2.475 153 S HA 0.597 5.069 4.470 0.003 0.000 0.281 153 S C -0.001 174.575 174.600 -0.040 0.000 1.198 153 S CA 0.174 58.348 58.200 -0.044 0.000 1.063 153 S CB 2.245 65.422 63.200 -0.038 0.000 0.972 153 S HN 0.654 nan 8.310 nan 0.000 0.486 154 E N 2.274 122.465 120.200 -0.015 0.000 2.414 154 E HA 0.015 4.367 4.350 0.003 0.000 0.263 154 E C -0.230 176.382 176.600 0.020 0.000 1.000 154 E CA -0.119 56.289 56.400 0.014 0.000 0.914 154 E CB 0.511 30.221 29.700 0.017 0.000 0.948 154 E HN 0.585 nan 8.360 nan 0.000 0.444 155 R N 3.872 124.404 120.500 0.053 0.000 2.387 155 R HA 0.106 4.448 4.340 0.003 0.000 0.314 155 R C 0.429 176.770 176.300 0.067 0.000 0.958 155 R CA -0.170 55.948 56.100 0.030 0.000 0.846 155 R CB 0.989 31.285 30.300 -0.007 0.000 1.147 155 R HN 0.728 nan 8.270 nan 0.000 0.447 156 Q N 1.364 121.191 119.800 0.045 0.000 2.392 156 Q HA 0.002 4.344 4.340 0.003 0.000 0.219 156 Q C 0.053 176.078 176.000 0.042 0.000 0.895 156 Q CA 0.204 56.042 55.803 0.059 0.000 0.929 156 Q CB 0.490 29.256 28.738 0.047 0.000 1.077 156 Q HN 0.537 nan 8.270 nan 0.000 0.532 157 N N -1.122 117.588 118.700 0.016 0.000 2.515 157 N HA 0.265 5.007 4.740 0.003 0.000 0.279 157 N C 0.147 175.645 175.510 -0.020 0.000 1.164 157 N CA 0.716 53.769 53.050 0.005 0.000 0.982 157 N CB 1.096 39.584 38.487 0.002 0.000 1.170 157 N HN 0.102 nan 8.380 nan 0.000 0.474 158 G N 0.287 109.077 108.800 -0.018 0.000 2.298 158 G HA2 -0.172 3.790 3.960 0.003 0.000 0.287 158 G HA3 -0.172 3.790 3.960 0.003 0.000 0.287 158 G C -0.806 174.054 174.900 -0.067 0.000 1.075 158 G CA 0.307 45.383 45.100 -0.041 0.000 0.960 158 G HN 0.561 nan 8.290 nan 0.000 0.502 159 V N 0.770 120.671 119.914 -0.021 0.000 2.487 159 V HA 0.680 4.802 4.120 0.003 0.000 0.298 159 V C 0.348 176.466 176.094 0.040 0.000 1.028 159 V CA -0.855 61.444 62.300 -0.000 0.000 0.860 159 V CB 2.040 33.915 31.823 0.087 0.000 0.991 159 V HN 0.498 nan 8.190 nan 0.000 0.427 160 L N 5.567 126.812 121.223 0.038 0.000 2.298 160 L HA 0.592 4.934 4.340 0.003 0.000 0.284 160 L C -0.333 176.579 176.870 0.069 0.000 1.013 160 L CA -0.105 54.768 54.840 0.054 0.000 0.824 160 L CB 0.945 43.023 42.059 0.031 0.000 1.221 160 L HN 0.689 nan 8.230 nan 0.000 0.418 161 N N 2.891 121.638 118.700 0.078 0.000 2.408 161 N HA 0.421 5.163 4.740 0.003 0.000 0.280 161 N C -1.340 174.203 175.510 0.056 0.000 1.002 161 N CA -0.405 52.650 53.050 0.008 0.000 0.907 161 N CB 1.872 40.343 38.487 -0.027 0.000 1.161 161 N HN 0.401 nan 8.380 nan 0.000 0.488 162 S N 2.053 117.749 115.700 -0.006 0.000 2.538 162 S HA 0.467 4.938 4.470 0.003 0.000 0.288 162 S C -1.461 173.219 174.600 0.132 0.000 1.108 162 S CA -0.675 57.620 58.200 0.159 0.000 0.971 162 S CB 0.839 64.123 63.200 0.140 0.000 1.041 162 S HN 0.477 nan 8.310 nan 0.000 0.483 163 W N 2.857 124.226 121.300 0.116 0.000 2.578 163 W HA 0.352 5.014 4.660 0.003 0.000 0.346 163 W C 0.672 177.265 176.519 0.124 0.000 1.075 163 W CA -0.895 56.531 57.345 0.134 0.000 1.233 163 W CB 1.780 31.293 29.460 0.089 0.000 1.358 163 W HN 0.748 nan 8.180 nan 0.000 0.574 164 T N -1.363 113.395 114.554 0.340 0.000 2.788 164 T HA 0.168 4.520 4.350 0.003 0.000 0.280 164 T C 0.099 174.981 174.700 0.304 0.000 0.984 164 T CA -0.680 61.562 62.100 0.237 0.000 0.972 164 T CB 1.293 70.240 68.868 0.131 0.000 1.039 164 T HN 0.206 nan 8.240 nan 0.000 0.530 165 D N 0.373 120.892 120.400 0.199 0.000 2.377 165 D HA 0.086 4.728 4.640 0.003 0.000 0.245 165 D C 0.285 176.633 176.300 0.080 0.000 1.196 165 D CA -0.236 53.883 54.000 0.198 0.000 0.962 165 D CB 0.529 41.395 40.800 0.110 0.000 1.127 165 D HN 0.608 nan 8.370 nan 0.000 0.471 166 Q N 1.149 120.930 119.800 -0.032 0.000 2.244 166 Q HA -0.066 4.276 4.340 0.003 0.000 0.278 166 Q C -0.273 175.607 176.000 -0.199 0.000 1.093 166 Q CA -0.043 55.531 55.803 -0.382 0.000 0.916 166 Q CB 0.419 28.974 28.738 -0.305 0.000 1.159 166 Q HN 0.257 nan 8.270 nan 0.000 0.384 167 D N 2.533 122.801 120.400 -0.221 0.000 2.502 167 D HA -0.066 4.576 4.640 0.003 0.000 0.249 167 D C 0.298 176.538 176.300 -0.099 0.000 1.188 167 D CA 0.332 54.257 54.000 -0.125 0.000 0.890 167 D CB 0.891 41.616 40.800 -0.126 0.000 1.140 167 D HN 0.608 nan 8.370 nan 0.000 0.505 168 S N 3.900 119.565 115.700 -0.057 0.000 2.400 168 S HA -0.262 4.210 4.470 0.003 0.000 0.234 168 S C 1.607 176.185 174.600 -0.036 0.000 1.049 168 S CA 1.484 59.663 58.200 -0.034 0.000 1.039 168 S CB 0.043 63.234 63.200 -0.015 0.000 0.856 168 S HN 0.502 nan 8.310 nan 0.000 0.465 169 K N 1.344 121.719 120.400 -0.041 0.000 2.276 169 K HA 0.011 4.332 4.320 0.003 0.000 0.198 169 K C 0.662 177.233 176.600 -0.049 0.000 1.052 169 K CA 1.112 57.377 56.287 -0.037 0.000 0.984 169 K CB 0.180 32.664 32.500 -0.027 0.000 0.836 169 K HN 0.400 nan 8.250 nan 0.000 0.490 170 D N -1.364 118.998 120.400 -0.064 0.000 2.501 170 D HA 0.156 4.798 4.640 0.003 0.000 0.224 170 D C -0.485 175.752 176.300 -0.105 0.000 1.202 170 D CA -0.081 53.877 54.000 -0.070 0.000 0.829 170 D CB 0.217 40.986 40.800 -0.051 0.000 1.023 170 D HN -0.024 nan 8.370 nan 0.000 0.499 171 S N -1.114 114.509 115.700 -0.129 0.000 3.445 171 S HA -0.181 4.291 4.470 0.003 0.000 0.319 171 S C 0.478 174.948 174.600 -0.217 0.000 1.209 171 S CA 1.160 59.254 58.200 -0.178 0.000 0.934 171 S CB -1.920 61.171 63.200 -0.181 0.000 0.999 171 S HN 0.605 nan 8.310 nan 0.000 0.582 172 T N -0.007 114.416 114.554 -0.217 0.000 2.912 172 T HA 0.658 5.010 4.350 0.003 0.000 0.280 172 T C -0.405 174.002 174.700 -0.487 0.000 0.989 172 T CA -0.159 61.817 62.100 -0.206 0.000 0.995 172 T CB 0.449 69.257 68.868 -0.099 0.000 1.077 172 T HN 0.197 nan 8.240 nan 0.000 0.531 173 Y N -0.027 120.085 120.300 -0.313 0.000 2.549 173 Y HA 0.616 5.168 4.550 0.003 0.000 0.339 173 Y C 0.434 175.919 175.900 -0.691 0.000 1.053 173 Y CA -0.745 57.075 58.100 -0.466 0.000 1.105 173 Y CB 2.116 40.222 38.460 -0.591 0.000 1.258 173 Y HN 0.491 nan 8.280 nan 0.000 0.478 174 S N 2.572 118.203 115.700 -0.116 0.000 2.549 174 S HA 0.666 5.137 4.470 0.003 0.000 0.280 174 S C -1.323 173.390 174.600 0.189 0.000 1.109 174 S CA -0.856 57.371 58.200 0.044 0.000 0.905 174 S CB 1.822 65.045 63.200 0.038 0.000 1.081 174 S HN 0.621 nan 8.310 nan 0.000 0.477 175 M N 2.088 121.844 119.600 0.260 0.000 2.550 175 M HA 0.613 5.095 4.480 0.003 0.000 0.292 175 M C -1.573 174.780 176.300 0.089 0.000 1.221 175 M CA -0.399 54.895 55.300 -0.010 0.000 0.873 175 M CB 2.191 34.608 32.600 -0.305 0.000 1.727 175 M HN 0.654 nan 8.290 nan 0.000 0.459 176 S N 1.560 117.289 115.700 0.048 0.000 2.557 176 S HA 0.589 5.061 4.470 0.003 0.000 0.291 176 S C -1.479 173.138 174.600 0.029 0.000 1.116 176 S CA -0.391 57.916 58.200 0.177 0.000 0.992 176 S CB 1.709 65.116 63.200 0.345 0.000 1.028 176 S HN 0.693 nan 8.310 nan 0.000 0.484 177 S N 3.198 118.930 115.700 0.053 0.000 2.498 177 S HA 0.679 5.150 4.470 0.003 0.000 0.317 177 S C -0.811 173.957 174.600 0.281 0.000 1.090 177 S CA -0.365 57.936 58.200 0.169 0.000 1.089 177 S CB 0.882 64.225 63.200 0.237 0.000 0.997 177 S HN 0.747 nan 8.310 nan 0.000 0.470 178 T N 5.491 120.125 114.554 0.133 0.000 2.823 178 T HA 0.436 4.788 4.350 0.003 0.000 0.279 178 T C -0.910 173.665 174.700 -0.209 0.000 0.998 178 T CA -0.595 61.492 62.100 -0.021 0.000 0.994 178 T CB 1.148 69.985 68.868 -0.051 0.000 0.960 178 T HN 0.555 nan 8.240 nan 0.000 0.448 179 L N 3.540 124.423 121.223 -0.566 0.000 2.287 179 L HA 0.535 4.877 4.340 0.003 0.000 0.287 179 L C -0.636 176.007 176.870 -0.379 0.000 1.022 179 L CA -0.318 54.127 54.840 -0.658 0.000 0.814 179 L CB 1.204 42.505 42.059 -1.264 0.000 1.217 179 L HN 0.659 nan 8.230 nan 0.000 0.420 180 T N 6.293 120.709 114.554 -0.231 0.000 2.824 180 T HA 0.708 5.059 4.350 0.003 0.000 0.280 180 T C -0.094 174.539 174.700 -0.112 0.000 0.995 180 T CA -0.305 61.697 62.100 -0.162 0.000 1.009 180 T CB 1.707 70.508 68.868 -0.111 0.000 0.955 180 T HN 0.478 nan 8.240 nan 0.000 0.452 181 L N 1.049 122.223 121.223 -0.082 0.000 2.301 181 L HA 0.727 5.069 4.340 0.003 0.000 0.249 181 L C 0.537 177.409 176.870 0.002 0.000 1.069 181 L CA -1.393 53.441 54.840 -0.010 0.000 0.865 181 L CB 0.965 43.065 42.059 0.067 0.000 1.467 181 L HN 0.606 nan 8.230 nan 0.000 0.419 182 T N -3.316 111.264 114.554 0.043 0.000 2.909 182 T HA 0.223 4.575 4.350 0.003 0.000 0.289 182 T C 0.792 175.551 174.700 0.099 0.000 1.005 182 T CA -0.644 61.485 62.100 0.047 0.000 1.084 182 T CB 1.465 70.361 68.868 0.047 0.000 0.975 182 T HN 0.713 nan 8.240 nan 0.000 0.509 183 K N 1.145 121.598 120.400 0.088 0.000 2.059 183 K HA -0.253 4.069 4.320 0.003 0.000 0.212 183 K C 1.353 178.064 176.600 0.184 0.000 1.050 183 K CA 2.228 58.609 56.287 0.157 0.000 0.927 183 K CB -0.407 32.153 32.500 0.100 0.000 0.714 183 K HN 0.689 nan 8.250 nan 0.000 0.447 184 D N 0.603 121.070 120.400 0.111 0.000 2.137 184 D HA -0.214 4.428 4.640 0.003 0.000 0.189 184 D C 1.913 178.279 176.300 0.110 0.000 0.998 184 D CA 1.533 55.585 54.000 0.087 0.000 0.839 184 D CB -0.372 40.462 40.800 0.057 0.000 0.962 184 D HN 0.319 nan 8.370 nan 0.000 0.446 185 E N -0.000 120.279 120.200 0.133 0.000 2.097 185 E HA -0.230 4.121 4.350 0.003 0.000 0.196 185 E C 2.080 178.857 176.600 0.295 0.000 1.000 185 E CA 1.000 57.511 56.400 0.187 0.000 0.804 185 E CB -0.565 29.234 29.700 0.164 0.000 0.740 185 E HN 0.425 nan 8.360 nan 0.000 0.454 186 Y N 1.217 121.613 120.300 0.160 0.000 2.242 186 Y HA -0.071 4.481 4.550 0.003 0.000 0.291 186 Y C 1.504 177.547 175.900 0.238 0.000 1.137 186 Y CA 2.010 60.231 58.100 0.203 0.000 1.181 186 Y CB -0.009 38.486 38.460 0.059 0.000 0.989 186 Y HN 0.119 nan 8.280 nan 0.000 0.527 187 E N -0.116 120.060 120.200 -0.040 0.000 2.481 187 E HA -0.070 4.282 4.350 0.003 0.000 0.195 187 E C 1.731 178.271 176.600 -0.100 0.000 1.047 187 E CA 0.030 56.350 56.400 -0.133 0.000 0.867 187 E CB -0.064 29.625 29.700 -0.019 0.000 0.858 187 E HN 0.378 nan 8.360 nan 0.000 0.513 188 R N 1.033 121.484 120.500 -0.082 0.000 2.313 188 R HA -0.001 4.341 4.340 0.003 0.000 0.199 188 R C -0.202 175.775 176.300 -0.538 0.000 0.958 188 R CA 0.459 56.408 56.100 -0.251 0.000 1.047 188 R CB 0.199 30.359 30.300 -0.233 0.000 0.955 188 R HN 0.142 nan 8.270 nan 0.000 0.481 189 H N -0.670 118.348 119.070 -0.087 0.000 2.930 189 H HA 0.102 4.660 4.556 0.003 0.000 0.371 189 H C -0.388 174.865 175.328 -0.124 0.000 1.169 189 H CA -0.678 55.291 56.048 -0.132 0.000 1.157 189 H CB 2.022 31.652 29.762 -0.221 0.000 1.789 189 H HN 0.141 nan 8.280 nan 0.000 0.547 190 N N -0.478 118.204 118.700 -0.029 0.000 2.227 190 N HA 0.028 4.770 4.740 0.003 0.000 0.196 190 N C -0.471 175.002 175.510 -0.061 0.000 1.142 190 N CA -0.147 52.896 53.050 -0.012 0.000 0.887 190 N CB 0.836 39.314 38.487 -0.014 0.000 1.022 190 N HN 0.085 nan 8.380 nan 0.000 0.500 191 S N -0.041 115.514 115.700 -0.241 0.000 2.561 191 S HA 0.438 4.910 4.470 0.003 0.000 0.303 191 S C -1.623 172.623 174.600 -0.590 0.000 1.110 191 S CA -0.584 57.450 58.200 -0.275 0.000 1.034 191 S CB 0.882 63.980 63.200 -0.171 0.000 1.010 191 S HN 0.169 nan 8.310 nan 0.000 0.482 192 Y N 1.227 121.263 120.300 -0.440 0.000 2.328 192 Y HA 0.504 5.056 4.550 0.003 0.000 0.336 192 Y C 0.543 176.340 175.900 -0.172 0.000 0.960 192 Y CA -0.545 57.340 58.100 -0.357 0.000 1.134 192 Y CB 1.871 39.923 38.460 -0.680 0.000 1.166 192 Y HN 0.452 nan 8.280 nan 0.000 0.464 193 T N 2.756 117.354 114.554 0.073 0.000 2.848 193 T HA 0.301 4.653 4.350 0.003 0.000 0.285 193 T C -1.248 173.436 174.700 -0.027 0.000 0.995 193 T CA -0.564 61.549 62.100 0.021 0.000 0.970 193 T CB 1.063 69.905 68.868 -0.044 0.000 0.976 193 T HN 0.734 nan 8.240 nan 0.000 0.441 194 c N 4.086 122.558 118.600 -0.213 0.000 2.281 194 c HA 0.582 5.154 4.570 0.003 0.000 0.323 194 c C 0.096 173.959 174.090 -0.378 0.000 1.270 194 c CA -0.525 55.443 56.329 -0.602 0.000 1.559 194 c CB -0.824 41.321 42.510 -0.609 0.000 2.239 194 c HN 0.996 nan 8.230 nan 0.000 0.488 195 E N 4.424 124.401 120.200 -0.371 0.000 2.102 195 E HA 0.593 4.945 4.350 0.003 0.000 0.263 195 E C -0.487 175.975 176.600 -0.229 0.000 0.894 195 E CA -0.207 56.054 56.400 -0.232 0.000 0.746 195 E CB 1.301 30.903 29.700 -0.163 0.000 1.129 195 E HN 0.900 nan 8.360 nan 0.000 0.416 196 A N 3.745 126.446 122.820 -0.200 0.000 2.274 196 A HA 0.488 4.810 4.320 0.003 0.000 0.309 196 A C -0.288 177.227 177.584 -0.116 0.000 1.226 196 A CA -0.361 51.563 52.037 -0.188 0.000 0.853 196 A CB 1.261 20.129 19.000 -0.220 0.000 1.146 196 A HN 0.541 nan 8.150 nan 0.000 0.518 197 T N 2.070 116.574 114.554 -0.083 0.000 2.807 197 T HA 0.630 4.981 4.350 0.003 0.000 0.279 197 T C -0.899 173.818 174.700 0.028 0.000 0.993 197 T CA -0.007 62.076 62.100 -0.029 0.000 0.970 197 T CB 0.772 69.623 68.868 -0.029 0.000 0.950 197 T HN 0.843 nan 8.240 nan 0.000 0.441 198 H N 0.489 119.510 119.070 -0.082 0.000 3.042 198 H HA 0.375 4.932 4.556 0.003 0.000 0.346 198 H C 0.784 176.096 175.328 -0.027 0.000 1.294 198 H CA -0.795 55.209 56.048 -0.073 0.000 1.141 198 H CB 1.598 31.286 29.762 -0.123 0.000 1.872 198 H HN 0.476 nan 8.280 nan 0.000 0.541 199 K N 0.131 120.191 120.400 -0.567 0.000 2.074 199 K HA -0.149 4.173 4.320 0.003 0.000 0.209 199 K C 1.149 177.663 176.600 -0.143 0.000 1.048 199 K CA 2.337 58.426 56.287 -0.330 0.000 0.926 199 K CB -0.310 31.960 32.500 -0.383 0.000 0.713 199 K HN 0.726 nan 8.250 nan 0.000 0.444 200 T N -1.798 112.726 114.554 -0.050 0.000 3.139 200 T HA 0.025 4.377 4.350 0.003 0.000 0.267 200 T C 0.619 175.360 174.700 0.068 0.000 1.164 200 T CA 0.209 62.361 62.100 0.087 0.000 1.075 200 T CB 0.002 69.005 68.868 0.226 0.000 0.904 200 T HN 0.045 nan 8.240 nan 0.000 0.540 201 S N -0.507 115.218 115.700 0.041 0.000 2.564 201 S HA 0.516 4.988 4.470 0.003 0.000 0.274 201 S C 1.009 175.614 174.600 0.008 0.000 1.124 201 S CA -0.350 57.868 58.200 0.030 0.000 0.869 201 S CB 1.949 65.171 63.200 0.035 0.000 1.105 201 S HN 0.420 nan 8.310 nan 0.000 0.472 202 T N 0.476 115.033 114.554 0.005 0.000 2.837 202 T HA 0.144 4.496 4.350 0.003 0.000 0.248 202 T C 0.680 175.376 174.700 -0.006 0.000 1.033 202 T CA 0.266 62.364 62.100 -0.003 0.000 1.150 202 T CB -0.463 68.404 68.868 -0.001 0.000 0.865 202 T HN 0.458 nan 8.240 nan 0.000 0.425 203 S N 3.780 119.477 115.700 -0.006 0.000 2.545 203 S HA 0.398 4.870 4.470 0.003 0.000 0.275 203 S C -2.377 172.214 174.600 -0.015 0.000 1.299 203 S CA -1.233 56.960 58.200 -0.011 0.000 1.048 203 S CB 0.518 63.712 63.200 -0.010 0.000 0.938 203 S HN 0.369 nan 8.310 nan 0.000 0.496 204 P HA -0.014 nan 4.420 nan 0.000 0.266 204 P C -0.619 176.655 177.300 -0.043 0.000 1.180 204 P CA 0.022 63.099 63.100 -0.039 0.000 0.765 204 P CB 0.250 31.920 31.700 -0.050 0.000 0.806 205 I N 2.270 122.804 120.570 -0.059 0.000 2.342 205 I HA 0.200 4.372 4.170 0.003 0.000 0.291 205 I C 0.442 176.509 176.117 -0.085 0.000 1.010 205 I CA -0.536 60.726 61.300 -0.063 0.000 1.308 205 I CB 0.818 38.772 38.000 -0.077 0.000 1.400 205 I HN 0.034 nan 8.210 nan 0.000 0.488 206 V N 7.206 127.078 119.914 -0.069 0.000 2.444 206 V HA 0.427 4.549 4.120 0.003 0.000 0.294 206 V C 0.103 176.158 176.094 -0.065 0.000 1.022 206 V CA -0.802 61.452 62.300 -0.077 0.000 0.850 206 V CB 2.212 34.000 31.823 -0.058 0.000 0.992 206 V HN 0.582 nan 8.190 nan 0.000 0.426 207 K N 2.457 122.809 120.400 -0.079 0.000 2.259 207 K HA 0.828 5.150 4.320 0.003 0.000 0.252 207 K C -0.761 175.835 176.600 -0.006 0.000 0.936 207 K CA -0.396 55.866 56.287 -0.043 0.000 0.810 207 K CB 2.259 34.725 32.500 -0.057 0.000 1.143 207 K HN 0.707 nan 8.250 nan 0.000 0.427 208 S N 1.160 116.886 115.700 0.043 0.000 2.579 208 S HA 0.735 5.207 4.470 0.003 0.000 0.272 208 S C -1.406 173.307 174.600 0.188 0.000 1.141 208 S CA -0.864 57.380 58.200 0.074 0.000 0.843 208 S CB 1.221 64.433 63.200 0.019 0.000 1.122 208 S HN 0.495 nan 8.310 nan 0.000 0.468 209 F N 0.180 120.197 119.950 0.111 0.000 2.608 209 F HA 0.672 5.200 4.527 0.003 0.000 0.309 209 F C -1.186 174.709 175.800 0.158 0.000 1.103 209 F CA -0.869 57.197 58.000 0.109 0.000 0.954 209 F CB 1.168 40.230 39.000 0.103 0.000 1.267 209 F HN 0.487 nan 8.300 nan 0.000 0.444 210 N N 3.344 122.194 118.700 0.251 0.000 2.408 210 N HA 0.309 5.051 4.740 0.003 0.000 0.280 210 N C 0.543 176.238 175.510 0.308 0.000 1.002 210 N CA -0.451 52.687 53.050 0.147 0.000 0.907 210 N CB 1.751 40.289 38.487 0.086 0.000 1.161 210 N HN 0.932 nan 8.380 nan 0.000 0.488 211 R N 2.167 122.856 120.500 0.316 0.000 2.276 211 R HA -0.153 4.189 4.340 0.003 0.000 0.243 211 R C 1.202 177.625 176.300 0.204 0.000 1.161 211 R CA 1.733 58.040 56.100 0.345 0.000 1.007 211 R CB -0.011 30.404 30.300 0.191 0.000 0.867 211 R HN 0.612 nan 8.270 nan 0.000 0.472 212 A N -0.030 122.877 122.820 0.144 0.000 2.140 212 A HA 0.324 4.646 4.320 0.003 0.000 0.209 212 A C 1.122 178.763 177.584 0.095 0.000 1.181 212 A CA 0.552 52.646 52.037 0.096 0.000 0.824 212 A CB 0.612 19.649 19.000 0.062 0.000 0.879 212 A HN 0.200 nan 8.150 nan 0.000 0.480 213 A N 0.194 123.085 122.820 0.119 0.000 3.248 213 A HA 0.518 4.840 4.320 0.003 0.000 0.315 213 A C 0.322 178.002 177.584 0.160 0.000 0.974 213 A CA -0.324 51.776 52.037 0.105 0.000 0.939 213 A CB -1.187 17.861 19.000 0.080 0.000 1.061 213 A HN 0.559 nan 8.150 nan 0.000 0.481 214 C N 0.000 119.399 119.300 0.164 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.135 59.018 0.195 0.000 1.963 214 C CB 0.000 27.819 27.740 0.132 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568