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 1ehl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSLVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 V N 3.708 123.606 119.914 -0.027 0.000 2.509 2 V HA 0.507 4.627 4.120 -0.001 0.000 0.284 2 V C 0.316 176.399 176.094 -0.018 0.000 1.047 2 V CA -0.466 61.820 62.300 -0.024 0.000 0.952 2 V CB 1.385 33.180 31.823 -0.047 0.000 0.988 2 V HN 0.451 nan 8.190 nan 0.000 0.469 3 L N 5.422 126.646 121.223 0.002 0.000 2.325 3 L HA 0.513 4.852 4.340 -0.001 0.000 0.281 3 L C -0.547 176.340 176.870 0.028 0.000 1.004 3 L CA -0.587 54.263 54.840 0.016 0.000 0.823 3 L CB 1.804 43.879 42.059 0.026 0.000 1.236 3 L HN 0.481 nan 8.230 nan 0.000 0.415 4 M N 2.890 122.507 119.600 0.029 0.000 2.094 4 M HA 0.227 4.706 4.480 -0.001 0.000 0.348 4 M C -0.146 176.202 176.300 0.080 0.000 1.267 4 M CA -0.245 55.082 55.300 0.044 0.000 1.125 4 M CB 0.451 33.061 32.600 0.017 0.000 1.527 4 M HN 0.343 nan 8.290 nan 0.000 0.447 5 T N 3.586 118.194 114.554 0.090 0.000 2.891 5 T HA 0.291 4.640 4.350 -0.001 0.000 0.315 5 T C 0.179 174.953 174.700 0.124 0.000 1.054 5 T CA -0.347 61.811 62.100 0.096 0.000 0.958 5 T CB 0.423 69.339 68.868 0.080 0.000 1.008 5 T HN 0.499 nan 8.240 nan 0.000 0.521 6 Q N 2.915 122.799 119.800 0.139 0.000 2.257 6 Q HA 0.504 4.843 4.340 -0.001 0.000 0.255 6 Q C -0.355 175.734 176.000 0.148 0.000 0.920 6 Q CA -0.530 55.381 55.803 0.179 0.000 0.927 6 Q CB 0.781 29.647 28.738 0.213 0.000 1.229 6 Q HN 0.748 nan 8.270 nan 0.000 0.433 7 T N 1.390 116.033 114.554 0.148 0.000 2.909 7 T HA 0.702 5.052 4.350 -0.001 0.000 0.299 7 T C -2.750 172.006 174.700 0.094 0.000 1.073 7 T CA -1.700 60.462 62.100 0.103 0.000 0.999 7 T CB 1.921 70.837 68.868 0.079 0.000 1.098 7 T HN 0.396 nan 8.240 nan 0.000 0.477 8 P HA 0.452 nan 4.420 nan 0.000 0.284 8 P C 0.710 178.041 177.300 0.052 0.000 1.287 8 P CA -1.035 62.094 63.100 0.049 0.000 0.824 8 P CB 1.310 33.028 31.700 0.031 0.000 1.180 9 L N -1.645 119.601 121.223 0.039 0.000 2.418 9 L HA 0.185 4.524 4.340 -0.001 0.000 0.218 9 L C 0.994 177.878 176.870 0.023 0.000 1.125 9 L CA 0.903 55.763 54.840 0.033 0.000 0.835 9 L CB -0.477 41.596 42.059 0.023 0.000 0.953 9 L HN 0.223 nan 8.230 nan 0.000 0.454 10 S N 0.707 116.419 115.700 0.021 0.000 2.614 10 S HA 0.589 5.059 4.470 -0.001 0.000 0.288 10 S C -1.115 173.504 174.600 0.032 0.000 1.137 10 S CA -0.406 57.809 58.200 0.024 0.000 0.992 10 S CB 2.348 65.550 63.200 0.003 0.000 1.026 10 S HN 0.092 nan 8.310 nan 0.000 0.486 11 L N 6.327 127.576 121.223 0.044 0.000 2.462 11 L HA 0.569 4.908 4.340 -0.001 0.000 0.255 11 L C -2.960 173.946 176.870 0.060 0.000 1.076 11 L CA -1.754 53.108 54.840 0.037 0.000 0.920 11 L CB 1.074 43.135 42.059 0.004 0.000 1.214 11 L HN 0.282 nan 8.230 nan 0.000 0.472 12 P HA 0.309 nan 4.420 nan 0.000 0.276 12 P C -1.095 176.251 177.300 0.078 0.000 1.230 12 P CA 0.006 63.183 63.100 0.128 0.000 0.776 12 P CB 1.539 33.367 31.700 0.214 0.000 0.888 13 V N 2.832 122.781 119.914 0.059 0.000 3.007 13 V HA 0.374 4.494 4.120 -0.001 0.000 0.311 13 V C -0.511 175.591 176.094 0.013 0.000 1.120 13 V CA -0.479 61.836 62.300 0.025 0.000 0.980 13 V CB 2.675 34.501 31.823 0.004 0.000 1.033 13 V HN 0.428 nan 8.190 nan 0.000 0.429 14 S N 4.325 120.023 115.700 -0.003 0.000 2.554 14 S HA 0.601 5.071 4.470 -0.001 0.000 0.278 14 S C -0.305 174.283 174.600 -0.019 0.000 1.242 14 S CA -0.518 57.673 58.200 -0.016 0.000 1.051 14 S CB 1.152 64.340 63.200 -0.020 0.000 0.986 14 S HN 0.567 nan 8.310 nan 0.000 0.502 15 L N 2.236 123.446 121.223 -0.022 0.000 2.525 15 L HA 0.217 4.557 4.340 -0.001 0.000 0.278 15 L C 1.537 178.389 176.870 -0.030 0.000 1.218 15 L CA 0.770 55.595 54.840 -0.024 0.000 0.878 15 L CB -0.243 41.802 42.059 -0.023 0.000 1.127 15 L HN 1.118 nan 8.230 nan 0.000 0.492 16 G N 1.525 110.302 108.800 -0.037 0.000 2.176 16 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.253 16 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.253 16 G C 0.101 174.974 174.900 -0.046 0.000 0.979 16 G CA -0.156 44.919 45.100 -0.043 0.000 0.641 16 G HN 0.630 nan 8.290 nan 0.000 0.530 17 D N 0.276 120.650 120.400 -0.043 0.000 2.294 17 D HA 0.398 5.038 4.640 -0.001 0.000 0.250 17 D C 0.502 176.767 176.300 -0.059 0.000 1.058 17 D CA -0.213 53.761 54.000 -0.043 0.000 0.950 17 D CB 0.962 41.743 40.800 -0.032 0.000 1.158 17 D HN 0.394 nan 8.370 nan 0.000 0.453 18 Q N 0.345 120.109 119.800 -0.060 0.000 2.286 18 Q HA 0.456 4.796 4.340 -0.001 0.000 0.257 18 Q C -1.225 174.728 176.000 -0.078 0.000 0.941 18 Q CA -0.584 55.173 55.803 -0.076 0.000 0.912 18 Q CB 0.870 29.567 28.738 -0.069 0.000 1.192 18 Q HN 0.476 nan 8.270 nan 0.000 0.410 19 A N 3.190 125.948 122.820 -0.104 0.000 2.312 19 A HA 0.621 4.940 4.320 -0.001 0.000 0.328 19 A C -0.770 176.730 177.584 -0.139 0.000 1.158 19 A CA -0.540 51.428 52.037 -0.116 0.000 0.821 19 A CB 1.816 20.732 19.000 -0.141 0.000 1.170 19 A HN 0.625 nan 8.150 nan 0.000 0.490 20 S N 1.305 116.929 115.700 -0.127 0.000 2.745 20 S HA 0.475 4.945 4.470 -0.001 0.000 0.283 20 S C -0.797 173.728 174.600 -0.126 0.000 1.170 20 S CA -0.263 57.861 58.200 -0.126 0.000 1.119 20 S CB 0.021 63.177 63.200 -0.073 0.000 1.035 20 S HN 0.519 nan 8.310 nan 0.000 0.483 21 I N 2.588 123.033 120.570 -0.209 0.000 2.321 21 I HA 0.388 4.558 4.170 -0.001 0.000 0.291 21 I C 0.487 176.586 176.117 -0.031 0.000 0.998 21 I CA -0.190 61.020 61.300 -0.150 0.000 1.227 21 I CB 1.730 39.547 38.000 -0.305 0.000 1.368 21 I HN 0.388 nan 8.210 nan 0.000 0.466 22 S N 4.773 120.561 115.700 0.146 0.000 2.681 22 S HA 0.659 5.129 4.470 -0.001 0.000 0.299 22 S C -1.114 173.744 174.600 0.429 0.000 1.113 22 S CA -0.445 57.911 58.200 0.261 0.000 1.013 22 S CB 1.570 64.859 63.200 0.149 0.000 1.076 22 S HN 0.767 nan 8.310 nan 0.000 0.534 23 c N 3.584 122.452 118.600 0.447 0.000 2.832 23 c HA 0.693 5.263 4.570 -0.001 0.000 0.383 23 c C -0.995 173.296 174.090 0.334 0.000 1.046 23 c CA -0.642 55.902 56.329 0.358 0.000 1.242 23 c CB 0.437 43.112 42.510 0.274 0.000 1.693 23 c HN 1.055 nan 8.230 nan 0.000 0.497 24 R N 4.000 124.637 120.500 0.228 0.000 2.494 24 R HA 0.738 5.078 4.340 -0.001 0.000 0.305 24 R C -0.161 176.240 176.300 0.169 0.000 0.959 24 R CA 0.058 56.278 56.100 0.200 0.000 0.864 24 R CB 1.625 31.996 30.300 0.118 0.000 1.159 24 R HN 0.911 nan 8.270 nan 0.000 0.446 25 S N 2.229 118.053 115.700 0.207 0.000 2.554 25 S HA 0.114 4.584 4.470 -0.001 0.000 0.278 25 S C 0.946 175.600 174.600 0.090 0.000 1.242 25 S CA -0.280 58.002 58.200 0.137 0.000 1.051 25 S CB 1.757 65.061 63.200 0.173 0.000 0.986 25 S HN 0.777 nan 8.310 nan 0.000 0.502 26 S N 2.003 117.737 115.700 0.056 0.000 2.423 26 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 26 S C 1.483 176.104 174.600 0.035 0.000 1.014 26 S CA 0.969 59.193 58.200 0.040 0.000 0.965 26 S CB -0.700 62.516 63.200 0.028 0.000 0.785 26 S HN 1.084 nan 8.310 nan 0.000 0.495 27 S N 2.169 117.893 115.700 0.040 0.000 3.171 27 S HA 0.049 4.518 4.470 -0.001 0.000 0.258 27 S C 1.265 175.892 174.600 0.045 0.000 1.083 27 S CA 0.221 58.439 58.200 0.030 0.000 0.801 27 S CB -1.027 62.179 63.200 0.009 0.000 0.831 27 S HN 0.566 nan 8.310 nan 0.000 0.462 28 N N 2.427 121.165 118.700 0.064 0.000 2.635 28 N HA 0.258 4.997 4.740 -0.001 0.000 0.191 28 N C 1.381 176.936 175.510 0.074 0.000 1.155 28 N CA 1.194 54.288 53.050 0.073 0.000 0.927 28 N CB -0.758 37.787 38.487 0.098 0.000 0.976 28 N HN 0.917 nan 8.380 nan 0.000 0.448 29 G N -1.545 107.301 108.800 0.077 0.000 2.195 29 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 29 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 29 G C -0.355 174.583 174.900 0.063 0.000 0.984 29 G CA -0.073 45.063 45.100 0.061 0.000 0.633 29 G HN 0.450 nan 8.290 nan 0.000 0.525 30 N N 0.847 119.605 118.700 0.098 0.000 2.524 30 N HA 0.517 5.257 4.740 -0.001 0.000 0.283 30 N C -0.411 175.120 175.510 0.034 0.000 1.142 30 N CA 0.412 53.473 53.050 0.020 0.000 0.984 30 N CB 1.172 39.635 38.487 -0.039 0.000 1.155 30 N HN 0.125 nan 8.380 nan 0.000 0.467 31 T N 2.293 116.775 114.554 -0.119 0.000 2.788 31 T HA 0.250 4.600 4.350 -0.001 0.000 0.296 31 T C -0.317 174.229 174.700 -0.256 0.000 1.009 31 T CA -0.324 61.741 62.100 -0.058 0.000 0.949 31 T CB -0.086 68.794 68.868 0.020 0.000 0.946 31 T HN 0.236 nan 8.240 nan 0.000 0.453 32 Y N 3.475 123.720 120.300 -0.093 0.000 2.767 32 Y HA 0.343 4.893 4.550 -0.001 0.000 0.354 32 Y C 0.228 176.014 175.900 -0.189 0.000 1.292 32 Y CA -1.021 57.020 58.100 -0.098 0.000 1.749 32 Y CB 0.082 38.486 38.460 -0.094 0.000 1.841 32 Y HN 0.339 nan 8.280 nan 0.000 0.454 33 L N 2.864 123.967 121.223 -0.200 0.000 2.295 33 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 33 L C -0.709 176.033 176.870 -0.213 0.000 1.018 33 L CA -0.350 54.282 54.840 -0.345 0.000 0.841 33 L CB 0.897 42.521 42.059 -0.724 0.000 1.218 33 L HN 0.441 nan 8.230 nan 0.000 0.424 34 E N 3.861 123.974 120.200 -0.146 0.000 2.259 34 E HA 0.560 4.910 4.350 -0.001 0.000 0.257 34 E C -1.691 174.767 176.600 -0.236 0.000 0.998 34 E CA -0.145 56.199 56.400 -0.094 0.000 0.866 34 E CB 1.470 31.154 29.700 -0.026 0.000 1.220 34 E HN 0.444 nan 8.360 nan 0.000 0.415 35 W N 0.299 121.510 121.300 -0.148 0.000 2.957 35 W HA 0.470 5.129 4.660 -0.001 0.000 0.336 35 W C -1.252 175.105 176.519 -0.269 0.000 1.087 35 W CA -0.412 56.921 57.345 -0.020 0.000 1.235 35 W CB 1.060 30.546 29.460 0.043 0.000 1.399 35 W HN 0.413 nan 8.180 nan 0.000 0.480 36 Y N 2.401 122.919 120.300 0.363 0.000 2.602 36 Y HA 0.747 5.297 4.550 -0.001 0.000 0.342 36 Y C -0.684 175.259 175.900 0.072 0.000 1.029 36 Y CA -1.523 56.682 58.100 0.175 0.000 1.080 36 Y CB 1.699 40.249 38.460 0.150 0.000 1.284 36 Y HN 0.185 nan 8.280 nan 0.000 0.485 37 L N 1.984 123.224 121.223 0.028 0.000 2.439 37 L HA 0.500 4.839 4.340 -0.001 0.000 0.270 37 L C -1.217 175.591 176.870 -0.103 0.000 0.972 37 L CA -0.560 54.091 54.840 -0.315 0.000 0.836 37 L CB 2.025 43.676 42.059 -0.681 0.000 1.255 37 L HN 0.723 nan 8.230 nan 0.000 0.404 38 Q N 4.579 124.347 119.800 -0.054 0.000 2.394 38 Q HA 0.378 4.718 4.340 -0.001 0.000 0.259 38 Q C -0.935 175.049 176.000 -0.028 0.000 1.021 38 Q CA -0.842 54.967 55.803 0.010 0.000 0.805 38 Q CB 0.992 29.792 28.738 0.103 0.000 1.226 38 Q HN 0.490 nan 8.270 nan 0.000 0.476 39 K N 3.855 124.240 120.400 -0.026 0.000 2.202 39 K HA 0.316 4.636 4.320 -0.001 0.000 0.264 39 K C -2.434 174.171 176.600 0.007 0.000 1.010 39 K CA -1.942 54.339 56.287 -0.009 0.000 0.940 39 K CB 0.263 32.764 32.500 0.003 0.000 0.983 39 K HN 0.521 nan 8.250 nan 0.000 0.475 40 P HA -0.012 nan 4.420 nan 0.000 0.263 40 P C 0.680 177.989 177.300 0.015 0.000 1.195 40 P CA 0.814 63.926 63.100 0.020 0.000 0.762 40 P CB 0.333 32.049 31.700 0.026 0.000 0.799 41 G N 1.268 110.075 108.800 0.012 0.000 2.225 41 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 41 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 41 G C 0.290 175.192 174.900 0.002 0.000 0.988 41 G CA 0.043 45.148 45.100 0.007 0.000 0.625 41 G HN 0.555 nan 8.290 nan 0.000 0.527 42 Q N 0.337 120.138 119.800 0.002 0.000 2.333 42 Q HA 0.772 5.112 4.340 -0.001 0.000 0.266 42 Q C 0.404 176.399 176.000 -0.009 0.000 1.053 42 Q CA -0.036 55.767 55.803 -0.000 0.000 0.890 42 Q CB 1.462 30.205 28.738 0.007 0.000 1.337 42 Q HN 0.299 nan 8.270 nan 0.000 0.474 43 S N 1.389 117.081 115.700 -0.013 0.000 2.614 43 S HA 0.484 4.954 4.470 -0.001 0.000 0.265 43 S C -2.183 172.405 174.600 -0.020 0.000 1.303 43 S CA -0.916 57.265 58.200 -0.032 0.000 1.000 43 S CB 0.192 63.373 63.200 -0.031 0.000 0.935 43 S HN 0.435 nan 8.310 nan 0.000 0.551 44 P HA 0.255 nan 4.420 nan 0.000 0.274 44 P C -0.766 176.581 177.300 0.077 0.000 1.260 44 P CA -0.433 62.673 63.100 0.010 0.000 0.793 44 P CB 0.315 31.965 31.700 -0.083 0.000 1.048 45 K N -0.045 120.457 120.400 0.170 0.000 2.523 45 K HA 0.518 4.837 4.320 -0.001 0.000 0.257 45 K C -1.423 175.275 176.600 0.163 0.000 0.932 45 K CA -1.097 55.287 56.287 0.163 0.000 0.812 45 K CB 1.063 33.625 32.500 0.104 0.000 1.326 45 K HN 0.135 nan 8.250 nan 0.000 0.433 46 L N 3.298 124.529 121.223 0.013 0.000 2.410 46 L HA 0.091 4.431 4.340 -0.001 0.000 0.273 46 L C -0.158 176.651 176.870 -0.100 0.000 1.152 46 L CA -0.036 54.606 54.840 -0.329 0.000 0.855 46 L CB 0.530 42.157 42.059 -0.720 0.000 1.129 46 L HN 0.901 nan 8.230 nan 0.000 0.463 47 L N 5.366 126.496 121.223 -0.156 0.000 2.670 47 L HA 0.368 4.708 4.340 -0.001 0.000 0.177 47 L C 0.172 177.100 176.870 0.097 0.000 1.181 47 L CA 0.716 55.539 54.840 -0.030 0.000 0.856 47 L CB -0.067 41.885 42.059 -0.179 0.000 1.205 47 L HN 0.402 nan 8.230 nan 0.000 0.506 48 I N -0.308 120.306 120.570 0.072 0.000 2.530 48 I HA 0.296 4.466 4.170 -0.001 0.000 0.297 48 I C -0.930 175.240 176.117 0.088 0.000 1.011 48 I CA -0.700 60.666 61.300 0.111 0.000 1.107 48 I CB 1.530 39.660 38.000 0.217 0.000 1.285 48 I HN 0.201 nan 8.210 nan 0.000 0.436 49 Y N 3.217 123.529 120.300 0.021 0.000 2.581 49 Y HA 0.522 5.072 4.550 -0.001 0.000 0.345 49 Y C 0.087 175.975 175.900 -0.020 0.000 1.036 49 Y CA -1.585 56.496 58.100 -0.031 0.000 1.042 49 Y CB 1.104 39.537 38.460 -0.045 0.000 1.289 49 Y HN 0.469 nan 8.280 nan 0.000 0.471 50 K N 1.984 122.377 120.400 -0.011 0.000 3.148 50 K HA -0.219 4.100 4.320 -0.001 0.000 0.267 50 K C 0.646 177.162 176.600 -0.140 0.000 0.996 50 K CA 0.926 57.127 56.287 -0.143 0.000 0.737 50 K CB -1.984 30.448 32.500 -0.113 0.000 1.308 50 K HN 1.092 nan 8.250 nan 0.000 0.470 51 V N -2.586 117.284 119.914 -0.073 0.000 0.516 51 V HA -0.444 3.675 4.120 -0.001 0.000 0.092 51 V C 1.204 177.364 176.094 0.110 0.000 2.243 51 V CA 2.802 65.137 62.300 0.059 0.000 3.573 51 V CB -1.182 30.725 31.823 0.140 0.000 0.862 51 V HN 0.757 nan 8.190 nan 0.000 0.902 52 S N -0.863 114.833 115.700 -0.006 0.000 2.749 52 S HA 0.346 4.816 4.470 -0.001 0.000 0.246 52 S C -0.006 174.520 174.600 -0.123 0.000 1.023 52 S CA -0.233 57.957 58.200 -0.017 0.000 1.012 52 S CB 0.111 63.316 63.200 0.009 0.000 0.942 52 S HN 0.718 nan 8.310 nan 0.000 0.531 53 N N 2.472 120.978 118.700 -0.324 0.000 2.417 53 N HA 0.266 5.005 4.740 -0.001 0.000 0.274 53 N C -0.825 174.444 175.510 -0.401 0.000 0.987 53 N CA -0.403 52.347 53.050 -0.500 0.000 0.912 53 N CB 1.893 39.748 38.487 -1.053 0.000 1.177 53 N HN 0.293 nan 8.380 nan 0.000 0.490 54 R N 2.397 122.860 120.500 -0.062 0.000 2.347 54 R HA 0.117 4.457 4.340 -0.001 0.000 0.304 54 R C -0.190 176.323 176.300 0.355 0.000 1.072 54 R CA -0.394 55.787 56.100 0.135 0.000 0.980 54 R CB 0.262 30.638 30.300 0.126 0.000 0.986 54 R HN 0.331 nan 8.270 nan 0.000 0.448 55 F N 3.343 123.454 119.950 0.269 0.000 2.545 55 F HA 0.027 4.554 4.527 -0.001 0.000 0.348 55 F C 0.236 176.126 175.800 0.148 0.000 1.163 55 F CA -0.221 57.934 58.000 0.257 0.000 1.331 55 F CB 0.728 39.814 39.000 0.143 0.000 1.138 55 F HN 0.603 nan 8.300 nan 0.000 0.602 56 S N 2.963 118.309 115.700 -0.590 0.000 2.481 56 S HA 0.453 4.923 4.470 -0.001 0.000 0.282 56 S C 0.735 175.034 174.600 -0.501 0.000 1.243 56 S CA -0.009 57.895 58.200 -0.493 0.000 1.078 56 S CB 0.165 63.129 63.200 -0.394 0.000 0.916 56 S HN 1.881 nan 8.310 nan 0.000 0.495 57 G N 1.798 110.478 108.800 -0.199 0.000 2.163 57 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.213 57 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.213 57 G C -0.099 174.796 174.900 -0.009 0.000 0.991 57 G CA -0.208 44.828 45.100 -0.107 0.000 0.653 57 G HN 1.124 nan 8.290 nan 0.000 0.518 58 V N 1.970 121.905 119.914 0.034 0.000 2.406 58 V HA 0.402 4.521 4.120 -0.001 0.000 0.272 58 V C -1.439 174.778 176.094 0.206 0.000 1.043 58 V CA -1.485 60.908 62.300 0.155 0.000 0.915 58 V CB 1.323 33.263 31.823 0.194 0.000 0.988 58 V HN 0.096 nan 8.190 nan 0.000 0.466 59 P HA -0.059 nan 4.420 nan 0.000 0.257 59 P C 0.364 177.756 177.300 0.154 0.000 1.162 59 P CA 0.253 63.465 63.100 0.188 0.000 0.762 59 P CB 0.280 32.089 31.700 0.182 0.000 0.753 60 D N 4.003 124.439 120.400 0.061 0.000 2.407 60 D HA -0.176 4.463 4.640 -0.001 0.000 0.234 60 D C 1.063 177.346 176.300 -0.029 0.000 1.029 60 D CA 0.717 54.738 54.000 0.035 0.000 0.937 60 D CB -0.344 40.467 40.800 0.018 0.000 0.882 60 D HN 0.483 nan 8.370 nan 0.000 0.531 61 R N -0.910 119.509 120.500 -0.134 0.000 2.276 61 R HA 0.129 4.468 4.340 -0.001 0.000 0.196 61 R C -0.118 176.012 176.300 -0.284 0.000 0.961 61 R CA -0.206 55.749 56.100 -0.241 0.000 1.024 61 R CB -0.339 29.761 30.300 -0.333 0.000 0.940 61 R HN -0.002 nan 8.270 nan 0.000 0.480 62 F N 2.412 122.358 119.950 -0.007 0.000 2.396 62 F HA 0.315 4.841 4.527 -0.001 0.000 0.343 62 F C 0.514 176.295 175.800 -0.032 0.000 1.104 62 F CA -0.374 57.615 58.000 -0.020 0.000 1.161 62 F CB 1.618 40.635 39.000 0.029 0.000 1.146 62 F HN 0.048 nan 8.300 nan 0.000 0.522 63 S N 0.938 116.719 115.700 0.134 0.000 2.543 63 S HA 0.818 5.288 4.470 -0.001 0.000 0.273 63 S C -0.693 173.905 174.600 -0.003 0.000 1.152 63 S CA -0.862 57.368 58.200 0.049 0.000 0.910 63 S CB 1.329 64.539 63.200 0.017 0.000 1.105 63 S HN 0.922 nan 8.310 nan 0.000 0.465 64 G N 0.700 109.515 108.800 0.025 0.000 2.509 64 G HA2 0.854 4.813 3.960 -0.001 0.000 0.328 64 G HA3 0.854 4.813 3.960 -0.001 0.000 0.328 64 G C -0.440 174.512 174.900 0.087 0.000 1.194 64 G CA -0.368 44.773 45.100 0.069 0.000 0.967 64 G HN 1.846 nan 8.290 nan 0.000 0.488 65 S N -1.986 113.809 115.700 0.159 0.000 2.683 65 S HA 0.866 5.335 4.470 -0.001 0.000 0.269 65 S C -0.449 174.282 174.600 0.219 0.000 1.165 65 S CA -0.066 58.211 58.200 0.128 0.000 0.840 65 S CB 1.378 64.612 63.200 0.057 0.000 1.169 65 S HN 2.554 nan 8.310 nan 0.000 0.490 66 G N -0.224 108.634 108.800 0.097 0.000 2.326 66 G HA2 0.451 4.411 3.960 -0.001 0.000 0.299 66 G HA3 0.451 4.411 3.960 -0.001 0.000 0.299 66 G C -0.568 174.194 174.900 -0.230 0.000 1.643 66 G CA 0.071 45.116 45.100 -0.090 0.000 0.916 66 G HN 0.941 nan 8.290 nan 0.000 0.700 67 S N 0.338 115.786 115.700 -0.419 0.000 3.896 67 S HA 0.720 5.190 4.470 -0.001 0.000 0.187 67 S C 2.329 176.731 174.600 -0.329 0.000 1.007 67 S CA 0.912 58.956 58.200 -0.260 0.000 1.499 67 S CB -0.480 62.640 63.200 -0.134 0.000 0.986 67 S HN 1.825 nan 8.310 nan 0.000 0.827 68 G N 1.727 110.403 108.800 -0.208 0.000 2.935 68 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.222 68 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.222 68 G C 0.966 175.784 174.900 -0.137 0.000 1.258 68 G CA 2.657 47.678 45.100 -0.133 0.000 0.772 68 G HN 0.859 nan 8.290 nan 0.000 0.765 69 T N -3.831 110.625 114.554 -0.163 0.000 3.209 69 T HA 0.343 4.692 4.350 -0.001 0.000 0.295 69 T C -0.408 174.217 174.700 -0.126 0.000 0.977 69 T CA 0.020 62.105 62.100 -0.025 0.000 0.922 69 T CB 0.846 69.748 68.868 0.056 0.000 1.152 69 T HN 0.127 nan 8.240 nan 0.000 0.527 70 D N 1.267 121.392 120.400 -0.458 0.000 2.453 70 D HA 0.520 5.160 4.640 -0.001 0.000 0.238 70 D C -1.210 174.718 176.300 -0.620 0.000 1.088 70 D CA -0.500 53.290 54.000 -0.350 0.000 0.854 70 D CB 0.752 41.455 40.800 -0.162 0.000 1.076 70 D HN 0.235 nan 8.370 nan 0.000 0.533 71 F N 0.694 120.732 119.950 0.147 0.000 2.480 71 F HA 0.495 5.022 4.527 -0.001 0.000 0.329 71 F C 0.839 176.839 175.800 0.332 0.000 1.091 71 F CA -0.609 57.530 58.000 0.232 0.000 0.972 71 F CB 2.013 41.161 39.000 0.247 0.000 1.150 71 F HN -0.100 nan 8.300 nan 0.000 0.467 72 T N 3.694 118.485 114.554 0.395 0.000 2.879 72 T HA 0.465 4.815 4.350 -0.001 0.000 0.290 72 T C -1.336 173.323 174.700 -0.069 0.000 0.993 72 T CA -0.481 61.728 62.100 0.181 0.000 0.975 72 T CB 1.627 70.531 68.868 0.059 0.000 0.981 72 T HN 0.389 nan 8.240 nan 0.000 0.439 73 L N 3.467 124.391 121.223 -0.498 0.000 2.289 73 L HA 0.632 4.971 4.340 -0.001 0.000 0.285 73 L C -0.556 176.075 176.870 -0.398 0.000 1.049 73 L CA -0.009 54.359 54.840 -0.788 0.000 0.804 73 L CB 0.523 41.622 42.059 -1.601 0.000 1.195 73 L HN 0.514 nan 8.230 nan 0.000 0.428 74 K N 6.307 126.567 120.400 -0.234 0.000 2.427 74 K HA 0.559 4.879 4.320 -0.001 0.000 0.252 74 K C -1.297 175.236 176.600 -0.111 0.000 0.931 74 K CA -0.495 55.699 56.287 -0.155 0.000 0.793 74 K CB 2.139 34.574 32.500 -0.107 0.000 1.211 74 K HN 0.531 nan 8.250 nan 0.000 0.426 75 I N 2.286 122.766 120.570 -0.150 0.000 2.555 75 I HA 0.080 4.249 4.170 -0.001 0.000 0.275 75 I C 0.231 176.228 176.117 -0.199 0.000 1.082 75 I CA -0.694 60.471 61.300 -0.226 0.000 1.167 75 I CB 1.210 39.070 38.000 -0.233 0.000 1.312 75 I HN 0.504 nan 8.210 nan 0.000 0.493 76 S N 5.897 121.493 115.700 -0.174 0.000 2.533 76 S HA 0.294 4.764 4.470 -0.001 0.000 0.282 76 S C 0.597 175.108 174.600 -0.150 0.000 1.304 76 S CA -0.376 57.746 58.200 -0.131 0.000 1.063 76 S CB 0.581 63.718 63.200 -0.104 0.000 0.881 76 S HN 0.633 nan 8.310 nan 0.000 0.493 77 R N 0.831 121.261 120.500 -0.116 0.000 2.855 77 R HA -0.100 4.240 4.340 -0.001 0.000 0.288 77 R C -0.971 175.253 176.300 -0.127 0.000 0.942 77 R CA 0.235 56.271 56.100 -0.106 0.000 0.705 77 R CB -2.526 27.716 30.300 -0.097 0.000 1.791 77 R HN 0.684 nan 8.270 nan 0.000 0.478 78 V N 3.163 123.016 119.914 -0.101 0.000 2.521 78 V HA 0.043 4.162 4.120 -0.001 0.000 0.286 78 V C 1.338 177.400 176.094 -0.052 0.000 1.034 78 V CA 0.424 62.674 62.300 -0.084 0.000 1.045 78 V CB 1.019 32.813 31.823 -0.049 0.000 0.974 78 V HN 0.314 nan 8.190 nan 0.000 0.480 79 E N 3.068 123.242 120.200 -0.042 0.000 2.243 79 E HA 0.543 4.892 4.350 -0.001 0.000 0.260 79 E C 0.915 177.525 176.600 0.018 0.000 0.985 79 E CA -0.374 56.016 56.400 -0.017 0.000 0.858 79 E CB 1.531 31.219 29.700 -0.020 0.000 1.210 79 E HN 0.620 nan 8.360 nan 0.000 0.411 80 A N 0.876 123.706 122.820 0.018 0.000 2.125 80 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 80 A C 1.725 179.339 177.584 0.050 0.000 1.156 80 A CA 1.360 53.414 52.037 0.029 0.000 0.671 80 A CB -0.254 18.754 19.000 0.014 0.000 0.794 80 A HN 0.474 nan 8.150 nan 0.000 0.459 81 E N 0.236 120.473 120.200 0.062 0.000 2.385 81 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 81 E C 0.698 177.381 176.600 0.139 0.000 1.013 81 E CA 0.618 57.069 56.400 0.085 0.000 0.866 81 E CB -0.036 29.712 29.700 0.080 0.000 0.832 81 E HN 0.520 nan 8.360 nan 0.000 0.500 82 D N -0.357 120.150 120.400 0.178 0.000 2.347 82 D HA -0.024 4.615 4.640 -0.001 0.000 0.215 82 D C 0.117 176.607 176.300 0.315 0.000 0.976 82 D CA 0.254 54.448 54.000 0.323 0.000 0.884 82 D CB 0.040 41.021 40.800 0.301 0.000 0.915 82 D HN 0.218 nan 8.370 nan 0.000 0.526 83 L N 0.595 121.932 121.223 0.191 0.000 2.418 83 L HA 0.451 4.791 4.340 -0.001 0.000 0.274 83 L C 1.195 178.144 176.870 0.131 0.000 1.135 83 L CA 0.011 54.954 54.840 0.172 0.000 0.870 83 L CB 0.836 42.959 42.059 0.107 0.000 1.154 83 L HN 0.037 nan 8.230 nan 0.000 0.462 84 G N 2.293 111.184 108.800 0.152 0.000 2.367 84 G HA2 0.264 4.224 3.960 -0.001 0.000 0.272 84 G HA3 0.264 4.224 3.960 -0.001 0.000 0.272 84 G C -1.691 173.242 174.900 0.055 0.000 1.271 84 G CA -0.722 44.412 45.100 0.057 0.000 0.893 84 G HN 0.220 nan 8.290 nan 0.000 0.485 85 V N 0.963 120.838 119.914 -0.065 0.000 2.394 85 V HA 0.557 4.677 4.120 -0.001 0.000 0.282 85 V C -0.965 174.926 176.094 -0.338 0.000 1.031 85 V CA -0.552 61.659 62.300 -0.150 0.000 0.881 85 V CB 0.764 32.463 31.823 -0.207 0.000 0.982 85 V HN 0.514 nan 8.190 nan 0.000 0.451 86 Y N 4.153 124.295 120.300 -0.263 0.000 2.323 86 Y HA 0.633 5.183 4.550 -0.001 0.000 0.331 86 Y C -0.425 175.358 175.900 -0.194 0.000 1.092 86 Y CA -0.609 57.440 58.100 -0.085 0.000 1.150 86 Y CB 1.308 39.824 38.460 0.094 0.000 1.200 86 Y HN 0.528 nan 8.280 nan 0.000 0.472 87 Y N 1.586 122.169 120.300 0.473 0.000 2.391 87 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 87 Y C 0.075 176.184 175.900 0.349 0.000 0.965 87 Y CA -1.602 56.731 58.100 0.390 0.000 1.067 87 Y CB 1.131 39.749 38.460 0.264 0.000 1.199 87 Y HN 0.737 nan 8.280 nan 0.000 0.450 88 c N 1.009 119.695 118.600 0.143 0.000 2.347 88 c HA 0.832 5.401 4.570 -0.001 0.000 0.366 88 c C -0.647 173.508 174.090 0.107 0.000 1.241 88 c CA -1.182 54.862 56.329 -0.474 0.000 2.360 88 c CB 0.785 42.629 42.510 -1.111 0.000 2.290 88 c HN 0.797 nan 8.230 nan 0.000 0.587 89 F N 1.052 120.839 119.950 -0.272 0.000 2.670 89 F HA 0.310 4.837 4.527 -0.001 0.000 0.332 89 F C -0.764 174.859 175.800 -0.294 0.000 1.179 89 F CA -0.298 57.538 58.000 -0.273 0.000 1.076 89 F CB 1.064 39.894 39.000 -0.283 0.000 1.322 89 F HN 0.850 nan 8.300 nan 0.000 0.515 90 Q N 4.527 123.903 119.800 -0.706 0.000 2.421 90 Q HA 0.382 4.721 4.340 -0.001 0.000 0.242 90 Q C 0.101 175.551 176.000 -0.917 0.000 1.024 90 Q CA 0.034 55.475 55.803 -0.604 0.000 0.891 90 Q CB 1.364 29.850 28.738 -0.420 0.000 1.222 90 Q HN 1.023 nan 8.270 nan 0.000 0.483 91 G N 2.776 111.142 108.800 -0.724 0.000 3.448 91 G HA2 0.009 3.969 3.960 -0.001 0.000 0.261 91 G HA3 0.009 3.969 3.960 -0.001 0.000 0.261 91 G C 0.518 175.208 174.900 -0.351 0.000 1.173 91 G CA -0.058 44.654 45.100 -0.646 0.000 0.835 91 G HN 0.549 nan 8.290 nan 0.000 0.534 92 S N -0.492 115.019 115.700 -0.315 0.000 2.154 92 S HA 0.251 4.721 4.470 -0.001 0.000 0.201 92 S C 2.022 176.475 174.600 -0.245 0.000 1.305 92 S CA -0.314 57.716 58.200 -0.283 0.000 1.238 92 S CB -0.148 62.945 63.200 -0.178 0.000 0.810 92 S HN 0.027 nan 8.310 nan 0.000 0.411 93 L N 1.082 122.194 121.223 -0.186 0.000 2.091 93 L HA -0.153 4.186 4.340 -0.001 0.000 0.246 93 L C 0.718 177.500 176.870 -0.147 0.000 1.105 93 L CA 1.804 56.557 54.840 -0.145 0.000 0.840 93 L CB -1.406 40.589 42.059 -0.108 0.000 0.938 93 L HN 0.448 nan 8.230 nan 0.000 0.443 94 V N -0.720 119.106 119.914 -0.146 0.000 2.275 94 V HA 0.327 4.446 4.120 -0.001 0.000 0.272 94 V C -2.034 173.935 176.094 -0.208 0.000 1.028 94 V CA -1.725 60.493 62.300 -0.137 0.000 0.810 94 V CB 0.457 32.225 31.823 -0.092 0.000 1.043 94 V HN 0.172 nan 8.190 nan 0.000 0.453 98 F N 2.793 122.838 119.950 0.159 0.000 2.389 98 F HA 0.635 5.161 4.527 -0.001 0.000 0.337 98 F C 1.600 177.477 175.800 0.127 0.000 1.112 98 F CA 0.755 58.896 58.000 0.236 0.000 1.192 98 F CB 1.055 40.110 39.000 0.091 0.000 1.185 98 F HN 0.757 nan 8.300 nan 0.000 0.552 99 G N 0.733 109.779 108.800 0.409 0.000 2.653 99 G HA2 0.355 4.314 3.960 -0.001 0.000 0.265 99 G HA3 0.355 4.314 3.960 -0.001 0.000 0.265 99 G C 1.002 176.110 174.900 0.346 0.000 1.237 99 G CA -0.193 45.073 45.100 0.278 0.000 0.946 99 G HN 0.887 nan 8.290 nan 0.000 0.522 100 G N -1.481 107.474 108.800 0.258 0.000 2.408 100 G HA2 0.460 4.420 3.960 -0.001 0.000 0.215 100 G HA3 0.460 4.420 3.960 -0.001 0.000 0.215 100 G C 0.860 175.930 174.900 0.282 0.000 1.156 100 G CA 1.038 46.280 45.100 0.237 0.000 0.793 100 G HN 1.956 nan 8.290 nan 0.000 0.535 101 G N -2.420 106.490 108.800 0.184 0.000 2.453 101 G HA2 0.357 4.317 3.960 -0.001 0.000 0.665 101 G HA3 0.357 4.317 3.960 -0.001 0.000 0.665 101 G C -0.882 174.011 174.900 -0.012 0.000 1.411 101 G CA -0.280 44.759 45.100 -0.102 0.000 0.889 101 G HN 0.561 nan 8.290 nan 0.000 0.651 102 T N 1.733 116.267 114.554 -0.033 0.000 3.089 102 T HA 0.333 4.683 4.350 -0.001 0.000 0.340 102 T C -0.020 174.722 174.700 0.070 0.000 1.008 102 T CA -0.656 61.475 62.100 0.051 0.000 1.096 102 T CB 1.198 70.124 68.868 0.095 0.000 1.024 102 T HN 0.634 nan 8.240 nan 0.000 0.477 103 K N 4.106 124.534 120.400 0.047 0.000 2.338 103 K HA 0.294 4.613 4.320 -0.001 0.000 0.290 103 K C -0.209 176.451 176.600 0.100 0.000 1.069 103 K CA -0.443 55.889 56.287 0.075 0.000 0.941 103 K CB 0.423 32.955 32.500 0.052 0.000 1.023 103 K HN 0.523 nan 8.250 nan 0.000 0.477 104 L N 6.076 127.391 121.223 0.153 0.000 2.361 104 L HA 0.137 4.476 4.340 -0.001 0.000 0.278 104 L C 0.048 176.996 176.870 0.129 0.000 1.113 104 L CA 0.418 55.335 54.840 0.129 0.000 0.849 104 L CB 0.323 42.507 42.059 0.208 0.000 1.155 104 L HN 0.810 nan 8.230 nan 0.000 0.452 105 E N 4.424 124.694 120.200 0.115 0.000 2.456 105 E HA 0.473 4.822 4.350 -0.001 0.000 0.276 105 E C -1.171 175.499 176.600 0.116 0.000 0.981 105 E CA -1.036 55.444 56.400 0.133 0.000 0.814 105 E CB 1.976 31.794 29.700 0.197 0.000 1.382 105 E HN 0.382 nan 8.360 nan 0.000 0.459 106 I N 0.996 121.628 120.570 0.103 0.000 2.440 106 I HA 0.233 4.403 4.170 -0.001 0.000 0.294 106 I C 0.189 176.348 176.117 0.070 0.000 0.995 106 I CA -0.534 60.799 61.300 0.055 0.000 1.306 106 I CB 1.158 39.154 38.000 -0.006 0.000 1.407 106 I HN 0.375 nan 8.210 nan 0.000 0.501 107 K N 6.495 126.906 120.400 0.017 0.000 2.185 107 K HA 0.617 4.937 4.320 -0.001 0.000 0.269 107 K C -0.755 175.723 176.600 -0.203 0.000 0.987 107 K CA -0.598 55.676 56.287 -0.021 0.000 0.865 107 K CB 0.981 33.512 32.500 0.051 0.000 1.090 107 K HN 0.666 nan 8.250 nan 0.000 0.450 108 R N 1.932 122.125 120.500 -0.512 0.000 2.947 108 R HA 0.647 4.987 4.340 -0.001 0.000 0.253 108 R C -1.151 174.930 176.300 -0.366 0.000 1.208 108 R CA -0.981 54.852 56.100 -0.445 0.000 1.012 108 R CB 0.290 30.299 30.300 -0.486 0.000 1.267 108 R HN 0.461 nan 8.270 nan 0.000 0.473 109 A N 0.457 123.168 122.820 -0.182 0.000 2.332 109 A HA 0.294 4.613 4.320 -0.001 0.000 0.258 109 A C -0.572 177.064 177.584 0.086 0.000 1.087 109 A CA -0.435 51.589 52.037 -0.021 0.000 0.802 109 A CB -0.092 18.911 19.000 0.005 0.000 1.042 109 A HN 0.659 nan 8.150 nan 0.000 0.489 110 D N 0.075 120.615 120.400 0.234 0.000 2.400 110 D HA 0.442 5.081 4.640 -0.001 0.000 0.238 110 D C 0.072 176.561 176.300 0.315 0.000 1.157 110 D CA 1.495 55.727 54.000 0.386 0.000 0.889 110 D CB 0.977 41.942 40.800 0.275 0.000 1.199 110 D HN 0.786 nan 8.370 nan 0.000 0.436 111 A N 0.486 123.556 122.820 0.418 0.000 2.513 111 A HA 0.621 4.941 4.320 -0.001 0.000 0.296 111 A C -0.713 177.070 177.584 0.332 0.000 1.052 111 A CA -0.626 51.591 52.037 0.301 0.000 0.714 111 A CB 1.370 20.507 19.000 0.229 0.000 1.279 111 A HN 0.531 nan 8.150 nan 0.000 0.397 112 A N 3.797 126.763 122.820 0.244 0.000 2.388 112 A HA 0.748 5.067 4.320 -0.001 0.000 0.257 112 A C -2.065 175.584 177.584 0.109 0.000 1.095 112 A CA -1.316 50.831 52.037 0.183 0.000 0.791 112 A CB -0.306 18.785 19.000 0.152 0.000 1.029 112 A HN 0.624 nan 8.150 nan 0.000 0.489 113 P HA 0.147 nan 4.420 nan 0.000 0.270 113 P C -0.486 176.858 177.300 0.072 0.000 1.223 113 P CA 0.170 63.298 63.100 0.046 0.000 0.785 113 P CB 0.544 32.111 31.700 -0.222 0.000 0.923 114 T N 1.298 115.921 114.554 0.114 0.000 2.977 114 T HA 0.300 4.650 4.350 -0.001 0.000 0.346 114 T C 0.092 174.853 174.700 0.101 0.000 1.140 114 T CA -0.413 61.741 62.100 0.090 0.000 1.040 114 T CB 0.182 69.107 68.868 0.095 0.000 1.046 114 T HN 0.082 nan 8.240 nan 0.000 0.494 115 V N 2.797 122.745 119.914 0.057 0.000 2.732 115 V HA 0.632 4.751 4.120 -0.001 0.000 0.297 115 V C 0.346 176.461 176.094 0.035 0.000 1.060 115 V CA -0.528 61.799 62.300 0.046 0.000 1.038 115 V CB 1.404 33.213 31.823 -0.023 0.000 1.003 115 V HN 0.901 nan 8.190 nan 0.000 0.481 116 S N 3.955 119.681 115.700 0.043 0.000 2.653 116 S HA 0.465 4.934 4.470 -0.001 0.000 0.268 116 S C -0.716 173.738 174.600 -0.244 0.000 1.153 116 S CA -0.364 57.779 58.200 -0.095 0.000 1.036 116 S CB 1.277 64.507 63.200 0.050 0.000 1.103 116 S HN 0.694 nan 8.310 nan 0.000 0.466 117 I N 3.478 123.830 120.570 -0.363 0.000 2.428 117 I HA 0.615 4.785 4.170 -0.001 0.000 0.296 117 I C -1.649 174.114 176.117 -0.591 0.000 0.985 117 I CA -0.815 60.339 61.300 -0.244 0.000 1.260 117 I CB 0.534 38.530 38.000 -0.006 0.000 1.389 117 I HN 0.514 nan 8.210 nan 0.000 0.484 118 F N 7.770 127.669 119.950 -0.084 0.000 2.507 118 F HA 0.517 5.044 4.527 -0.001 0.000 0.328 118 F C -2.089 173.560 175.800 -0.251 0.000 1.136 118 F CA -2.422 55.473 58.000 -0.176 0.000 0.930 118 F CB 1.029 39.932 39.000 -0.162 0.000 1.166 118 F HN 0.290 nan 8.300 nan 0.000 0.436 119 P HA 0.185 nan 4.420 nan 0.000 0.273 119 P C -2.628 174.520 177.300 -0.254 0.000 1.250 119 P CA -1.217 61.572 63.100 -0.519 0.000 0.793 119 P CB 0.089 31.266 31.700 -0.872 0.000 1.011 120 P HA 0.022 nan 4.420 nan 0.000 0.269 120 P C 0.104 177.285 177.300 -0.198 0.000 1.215 120 P CA 0.250 63.156 63.100 -0.323 0.000 0.780 120 P CB 0.145 31.497 31.700 -0.580 0.000 0.898 121 S N -0.104 115.509 115.700 -0.145 0.000 2.586 121 S HA 0.175 4.645 4.470 -0.001 0.000 0.274 121 S C 1.415 175.969 174.600 -0.078 0.000 1.281 121 S CA 0.150 58.296 58.200 -0.090 0.000 1.035 121 S CB 0.734 63.891 63.200 -0.072 0.000 0.962 121 S HN 0.465 nan 8.310 nan 0.000 0.512 122 S N 1.558 117.230 115.700 -0.046 0.000 2.383 122 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 122 S C 1.642 176.225 174.600 -0.028 0.000 1.030 122 S CA 1.215 59.399 58.200 -0.027 0.000 1.002 122 S CB -0.908 62.286 63.200 -0.010 0.000 0.829 122 S HN 0.902 nan 8.310 nan 0.000 0.467 123 E N 1.482 121.663 120.200 -0.032 0.000 2.077 123 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 123 E C 2.276 178.853 176.600 -0.038 0.000 0.989 123 E CA 1.291 57.673 56.400 -0.030 0.000 0.800 123 E CB -0.603 29.081 29.700 -0.028 0.000 0.746 123 E HN 0.778 nan 8.360 nan 0.000 0.452 124 Q N 0.912 120.678 119.800 -0.057 0.000 2.079 124 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 124 Q C 2.426 178.388 176.000 -0.064 0.000 0.974 124 Q CA 0.775 56.537 55.803 -0.068 0.000 0.840 124 Q CB -0.017 28.662 28.738 -0.099 0.000 0.898 124 Q HN 0.318 nan 8.270 nan 0.000 0.430 125 L N 0.169 121.352 121.223 -0.066 0.000 2.450 125 L HA -0.132 4.207 4.340 -0.001 0.000 0.224 125 L C 2.025 178.889 176.870 -0.011 0.000 1.149 125 L CA 0.890 55.705 54.840 -0.042 0.000 0.816 125 L CB -0.199 41.842 42.059 -0.031 0.000 0.932 125 L HN 0.278 nan 8.230 nan 0.000 0.449 126 T N -1.348 113.198 114.554 -0.014 0.000 2.937 126 T HA -0.083 4.267 4.350 -0.001 0.000 0.260 126 T C 1.972 176.668 174.700 -0.006 0.000 1.051 126 T CA 1.284 63.381 62.100 -0.005 0.000 1.141 126 T CB 0.027 68.891 68.868 -0.007 0.000 0.879 126 T HN 0.487 nan 8.240 nan 0.000 0.459 127 S N 0.548 116.240 115.700 -0.014 0.000 2.603 127 S HA 0.263 4.732 4.470 -0.001 0.000 0.229 127 S C 1.836 176.430 174.600 -0.010 0.000 0.972 127 S CA 0.707 58.899 58.200 -0.014 0.000 0.935 127 S CB -0.392 62.795 63.200 -0.021 0.000 0.769 127 S HN 0.696 nan 8.310 nan 0.000 0.536 128 G N -0.252 108.544 108.800 -0.007 0.000 2.176 128 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.232 128 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.232 128 G C 0.281 175.179 174.900 -0.004 0.000 0.986 128 G CA -0.245 44.857 45.100 0.003 0.000 0.643 128 G HN 1.108 nan 8.290 nan 0.000 0.522 129 G N -1.003 107.781 108.800 -0.027 0.000 2.509 129 G HA2 0.881 4.841 3.960 -0.001 0.000 0.328 129 G HA3 0.881 4.841 3.960 -0.001 0.000 0.328 129 G C -0.286 174.558 174.900 -0.093 0.000 1.194 129 G CA -0.123 44.948 45.100 -0.049 0.000 0.967 129 G HN 1.732 nan 8.290 nan 0.000 0.488 130 A N 0.513 123.251 122.820 -0.136 0.000 2.686 130 A HA 0.626 4.945 4.320 -0.001 0.000 0.299 130 A C -0.209 177.203 177.584 -0.287 0.000 1.151 130 A CA -0.455 51.418 52.037 -0.274 0.000 0.851 130 A CB 0.482 19.238 19.000 -0.406 0.000 1.448 130 A HN 0.751 nan 8.150 nan 0.000 0.404 131 S N 0.385 115.935 115.700 -0.250 0.000 2.554 131 S HA 0.598 5.068 4.470 -0.001 0.000 0.278 131 S C 0.022 174.479 174.600 -0.238 0.000 1.242 131 S CA -0.493 57.568 58.200 -0.232 0.000 1.051 131 S CB 1.602 64.693 63.200 -0.181 0.000 0.986 131 S HN 0.714 nan 8.310 nan 0.000 0.502 132 V N 3.598 123.376 119.914 -0.226 0.000 2.350 132 V HA 0.318 4.438 4.120 -0.001 0.000 0.285 132 V C -0.286 175.840 176.094 0.053 0.000 1.014 132 V CA -0.669 61.605 62.300 -0.043 0.000 0.831 132 V CB 1.279 33.156 31.823 0.090 0.000 1.000 132 V HN 0.698 nan 8.190 nan 0.000 0.433 133 V N 3.528 123.508 119.914 0.110 0.000 2.567 133 V HA 0.378 4.497 4.120 -0.001 0.000 0.289 133 V C 0.084 176.301 176.094 0.204 0.000 1.049 133 V CA -0.351 61.990 62.300 0.068 0.000 0.969 133 V CB 1.641 33.291 31.823 -0.289 0.000 0.995 133 V HN 0.932 nan 8.190 nan 0.000 0.471 134 c N 5.688 124.381 118.600 0.156 0.000 2.344 134 c HA 0.613 5.182 4.570 -0.001 0.000 0.326 134 c C -0.469 173.623 174.090 0.002 0.000 1.201 134 c CA -0.793 55.577 56.329 0.069 0.000 1.410 134 c CB -0.056 42.449 42.510 -0.009 0.000 2.070 134 c HN 0.678 nan 8.230 nan 0.000 0.445 135 F N 4.704 124.807 119.950 0.254 0.000 2.404 135 F HA 0.540 5.067 4.527 -0.001 0.000 0.345 135 F C 0.245 176.117 175.800 0.120 0.000 1.110 135 F CA -0.947 57.157 58.000 0.175 0.000 1.130 135 F CB 1.006 40.135 39.000 0.215 0.000 1.129 135 F HN 0.236 nan 8.300 nan 0.000 0.500 136 L N 4.680 126.086 121.223 0.305 0.000 2.679 136 L HA 0.318 4.657 4.340 -0.001 0.000 0.238 136 L C -0.139 176.938 176.870 0.345 0.000 1.330 136 L CA -0.346 54.612 54.840 0.197 0.000 0.935 136 L CB -0.539 41.547 42.059 0.046 0.000 1.243 136 L HN 0.413 nan 8.230 nan 0.000 0.484 137 N N 1.667 120.541 118.700 0.290 0.000 2.444 137 N HA 0.129 4.868 4.740 -0.001 0.000 0.255 137 N C 0.124 175.786 175.510 0.253 0.000 1.255 137 N CA -0.059 53.134 53.050 0.239 0.000 0.933 137 N CB 0.429 38.993 38.487 0.130 0.000 1.143 137 N HN 0.294 nan 8.380 nan 0.000 0.453 138 N N 0.584 119.353 118.700 0.116 0.000 2.629 138 N HA -0.226 4.513 4.740 -0.001 0.000 0.278 138 N C -0.861 174.728 175.510 0.131 0.000 1.102 138 N CA 0.870 53.949 53.050 0.048 0.000 0.759 138 N CB -1.243 37.269 38.487 0.042 0.000 0.911 138 N HN 0.435 nan 8.380 nan 0.000 0.553 139 F N -1.062 118.932 119.950 0.073 0.000 2.740 139 F HA 0.860 5.387 4.527 -0.001 0.000 0.357 139 F C -0.650 175.308 175.800 0.263 0.000 1.141 139 F CA -1.331 56.693 58.000 0.039 0.000 1.044 139 F CB 1.271 40.109 39.000 -0.270 0.000 1.430 139 F HN 0.032 nan 8.300 nan 0.000 0.518 140 Y N 0.735 121.279 120.300 0.406 0.000 2.452 140 Y HA 0.373 4.923 4.550 -0.001 0.000 0.323 140 Y C -3.011 173.259 175.900 0.618 0.000 1.244 140 Y CA -1.795 56.581 58.100 0.460 0.000 1.158 140 Y CB 1.856 40.474 38.460 0.264 0.000 1.332 140 Y HN 0.516 nan 8.280 nan 0.000 0.456 141 P HA 0.019 nan 4.420 nan 0.000 0.275 141 P C -0.045 177.241 177.300 -0.024 0.000 1.270 141 P CA 0.010 62.766 63.100 -0.573 0.000 0.791 141 P CB 0.789 32.277 31.700 -0.353 0.000 1.089 142 K N -0.256 119.889 120.400 -0.426 0.000 2.362 142 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 142 K C -0.237 176.429 176.600 0.110 0.000 1.046 142 K CA 1.145 57.179 56.287 -0.423 0.000 0.952 142 K CB -0.908 30.733 32.500 -1.432 0.000 0.753 142 K HN 0.340 nan 8.250 nan 0.000 0.466 143 D N 2.031 122.465 120.400 0.057 0.000 2.342 143 D HA 0.132 4.772 4.640 -0.001 0.000 0.260 143 D C -0.300 176.120 176.300 0.201 0.000 1.278 143 D CA 0.279 54.322 54.000 0.073 0.000 0.910 143 D CB 0.519 41.301 40.800 -0.030 0.000 1.079 143 D HN 0.218 nan 8.370 nan 0.000 0.496 144 I N 1.940 122.631 120.570 0.203 0.000 2.769 144 I HA 0.240 4.410 4.170 -0.001 0.000 0.298 144 I C -1.219 174.979 176.117 0.135 0.000 1.128 144 I CA -0.773 60.598 61.300 0.118 0.000 1.031 144 I CB 2.541 40.407 38.000 -0.222 0.000 1.235 144 I HN 0.117 nan 8.210 nan 0.000 0.423 145 N N 5.293 124.030 118.700 0.062 0.000 2.258 145 N HA 0.551 5.290 4.740 -0.001 0.000 0.299 145 N C -1.876 173.647 175.510 0.022 0.000 1.047 145 N CA -0.318 52.776 53.050 0.074 0.000 0.814 145 N CB 2.616 41.137 38.487 0.056 0.000 1.413 145 N HN 0.294 nan 8.380 nan 0.000 0.478 146 V N 2.832 122.773 119.914 0.045 0.000 2.487 146 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 146 V C -0.601 175.510 176.094 0.028 0.000 1.028 146 V CA -0.680 61.613 62.300 -0.011 0.000 0.860 146 V CB 1.665 33.487 31.823 -0.002 0.000 0.991 146 V HN 0.559 nan 8.190 nan 0.000 0.427 147 K N 3.643 124.012 120.400 -0.051 0.000 2.376 147 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 147 K C -1.394 175.161 176.600 -0.075 0.000 0.939 147 K CA -0.245 56.049 56.287 0.012 0.000 0.809 147 K CB 1.861 34.361 32.500 0.000 0.000 1.121 147 K HN 0.554 nan 8.250 nan 0.000 0.425 148 W N 2.018 123.319 121.300 0.002 0.000 2.436 148 W HA 0.491 5.151 4.660 -0.000 0.000 0.347 148 W C -0.051 176.460 176.519 -0.013 0.000 1.136 148 W CA -0.284 57.064 57.345 0.006 0.000 1.286 148 W CB 1.115 30.587 29.460 0.019 0.000 1.253 148 W HN 0.216 nan 8.180 nan 0.000 0.617 149 K N 1.964 122.491 120.400 0.210 0.000 2.527 149 K HA 0.601 4.920 4.320 -0.001 0.000 0.260 149 K C -1.476 175.137 176.600 0.020 0.000 0.937 149 K CA -0.902 55.426 56.287 0.069 0.000 0.826 149 K CB 2.424 34.916 32.500 -0.013 0.000 1.359 149 K HN 0.302 nan 8.250 nan 0.000 0.434 150 I N 2.084 122.590 120.570 -0.106 0.000 2.468 150 I HA 0.158 4.328 4.170 -0.001 0.000 0.284 150 I C -0.915 175.032 176.117 -0.283 0.000 1.038 150 I CA -0.506 60.601 61.300 -0.322 0.000 1.083 150 I CB 1.773 39.531 38.000 -0.404 0.000 1.223 150 I HN 0.638 nan 8.210 nan 0.000 0.443 151 D N 5.172 125.392 120.400 -0.301 0.000 2.746 151 D HA -0.171 4.468 4.640 -0.001 0.000 0.236 151 D C 1.235 177.467 176.300 -0.113 0.000 1.129 151 D CA 1.757 55.653 54.000 -0.174 0.000 0.691 151 D CB -0.898 39.858 40.800 -0.074 0.000 1.077 151 D HN 1.143 nan 8.370 nan 0.000 0.432 152 G N -1.172 107.561 108.800 -0.112 0.000 2.228 152 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.270 152 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.270 152 G C 0.477 175.344 174.900 -0.054 0.000 0.976 152 G CA 0.702 45.759 45.100 -0.072 0.000 0.636 152 G HN 0.629 nan 8.290 nan 0.000 0.542 153 S N 0.955 116.616 115.700 -0.064 0.000 2.439 153 S HA 0.434 4.904 4.470 -0.001 0.000 0.282 153 S C 0.339 174.920 174.600 -0.032 0.000 1.170 153 S CA -0.327 57.846 58.200 -0.045 0.000 1.054 153 S CB 1.562 64.731 63.200 -0.051 0.000 0.956 153 S HN 0.547 nan 8.310 nan 0.000 0.490 154 E N 2.019 122.215 120.200 -0.007 0.000 2.437 154 E HA 0.053 4.403 4.350 -0.001 0.000 0.263 154 E C 0.009 176.626 176.600 0.028 0.000 1.030 154 E CA -0.115 56.299 56.400 0.023 0.000 0.934 154 E CB 0.446 30.162 29.700 0.027 0.000 0.943 154 E HN 0.355 nan 8.360 nan 0.000 0.444 155 R N 3.066 123.608 120.500 0.071 0.000 2.507 155 R HA 0.103 4.443 4.340 -0.001 0.000 0.298 155 R C -0.441 175.905 176.300 0.077 0.000 1.087 155 R CA -0.161 55.972 56.100 0.054 0.000 0.917 155 R CB 0.762 31.088 30.300 0.043 0.000 1.173 155 R HN 0.672 nan 8.270 nan 0.000 0.472 156 Q N 1.863 121.691 119.800 0.048 0.000 2.319 156 Q HA 0.287 4.626 4.340 -0.001 0.000 0.202 156 Q C -0.537 175.475 176.000 0.021 0.000 0.896 156 Q CA 0.139 55.974 55.803 0.052 0.000 0.942 156 Q CB 0.521 29.288 28.738 0.049 0.000 1.083 156 Q HN 0.482 nan 8.270 nan 0.000 0.510 157 N N -0.766 117.931 118.700 -0.006 0.000 2.405 157 N HA 0.310 5.049 4.740 -0.001 0.000 0.299 157 N C 0.057 175.528 175.510 -0.065 0.000 1.075 157 N CA 0.644 53.679 53.050 -0.024 0.000 0.884 157 N CB 1.640 40.119 38.487 -0.015 0.000 1.194 157 N HN 0.210 nan 8.380 nan 0.000 0.491 158 G N -0.186 108.575 108.800 -0.065 0.000 2.143 158 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 158 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 158 G C -0.044 174.761 174.900 -0.159 0.000 0.991 158 G CA 0.510 45.552 45.100 -0.096 0.000 0.689 158 G HN 0.671 nan 8.290 nan 0.000 0.522 159 V N -0.567 119.256 119.914 -0.151 0.000 2.334 159 V HA 0.757 4.876 4.120 -0.001 0.000 0.267 159 V C 0.489 176.528 176.094 -0.092 0.000 1.040 159 V CA -0.785 61.392 62.300 -0.206 0.000 0.866 159 V CB 0.897 32.613 31.823 -0.178 0.000 1.019 159 V HN 0.916 nan 8.190 nan 0.000 0.468 160 L N 2.671 123.833 121.223 -0.102 0.000 2.276 160 L HA 0.658 4.997 4.340 -0.001 0.000 0.286 160 L C -0.037 176.796 176.870 -0.063 0.000 1.024 160 L CA -0.444 54.369 54.840 -0.046 0.000 0.826 160 L CB 0.278 42.318 42.059 -0.031 0.000 1.211 160 L HN 0.584 nan 8.230 nan 0.000 0.422 161 N N 2.000 120.649 118.700 -0.086 0.000 2.434 161 N HA 0.607 5.347 4.740 -0.001 0.000 0.266 161 N C -0.528 174.770 175.510 -0.354 0.000 1.223 161 N CA -0.681 52.175 53.050 -0.324 0.000 0.972 161 N CB 1.432 39.581 38.487 -0.563 0.000 1.207 161 N HN 0.698 nan 8.380 nan 0.000 0.525 162 S N 0.406 115.731 115.700 -0.625 0.000 2.582 162 S HA 0.187 4.657 4.470 -0.001 0.000 0.296 162 S C -2.017 172.529 174.600 -0.091 0.000 1.118 162 S CA -0.756 57.374 58.200 -0.117 0.000 0.947 162 S CB 0.281 63.499 63.200 0.030 0.000 1.131 162 S HN 0.533 nan 8.310 nan 0.000 0.453 163 W N 3.625 125.002 121.300 0.128 0.000 2.512 163 W HA 0.423 5.082 4.660 -0.001 0.000 0.335 163 W C 0.906 177.498 176.519 0.122 0.000 1.088 163 W CA -0.773 56.662 57.345 0.149 0.000 1.236 163 W CB 1.696 31.245 29.460 0.149 0.000 1.307 163 W HN 0.775 nan 8.180 nan 0.000 0.567 164 T N -1.451 113.302 114.554 0.331 0.000 2.847 164 T HA 0.165 4.515 4.350 -0.001 0.000 0.279 164 T C -0.385 174.465 174.700 0.251 0.000 0.984 164 T CA -0.474 61.749 62.100 0.205 0.000 0.988 164 T CB 1.855 70.782 68.868 0.099 0.000 1.040 164 T HN 0.252 nan 8.240 nan 0.000 0.528 165 D N -0.795 119.703 120.400 0.163 0.000 2.451 165 D HA 0.156 4.796 4.640 -0.001 0.000 0.259 165 D C -0.027 176.295 176.300 0.036 0.000 1.201 165 D CA -0.521 53.585 54.000 0.177 0.000 1.028 165 D CB 0.819 41.684 40.800 0.108 0.000 1.095 165 D HN 0.666 nan 8.370 nan 0.000 0.539 166 Q N 1.069 120.829 119.800 -0.067 0.000 2.247 166 Q HA -0.060 4.279 4.340 -0.001 0.000 0.288 166 Q C -0.467 175.363 176.000 -0.284 0.000 1.079 166 Q CA 0.060 55.555 55.803 -0.512 0.000 0.932 166 Q CB 0.369 28.897 28.738 -0.349 0.000 1.133 166 Q HN 0.415 nan 8.270 nan 0.000 0.377 167 D N 2.293 122.500 120.400 -0.322 0.000 2.493 167 D HA -0.082 4.557 4.640 -0.001 0.000 0.240 167 D C 0.826 177.044 176.300 -0.136 0.000 1.142 167 D CA 0.560 54.451 54.000 -0.182 0.000 0.872 167 D CB 0.981 41.676 40.800 -0.175 0.000 1.173 167 D HN 0.763 nan 8.370 nan 0.000 0.467 168 S N 3.974 119.622 115.700 -0.088 0.000 2.382 168 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 168 S C 1.521 176.083 174.600 -0.064 0.000 1.027 168 S CA 0.862 59.023 58.200 -0.064 0.000 0.991 168 S CB 0.121 63.296 63.200 -0.041 0.000 0.823 168 S HN 0.423 nan 8.310 nan 0.000 0.469 169 K N 2.012 122.373 120.400 -0.066 0.000 2.005 169 K HA 0.050 4.370 4.320 -0.001 0.000 0.206 169 K C 1.595 178.153 176.600 -0.070 0.000 1.044 169 K CA 1.466 57.718 56.287 -0.059 0.000 0.942 169 K CB -0.279 32.191 32.500 -0.050 0.000 0.727 169 K HN 0.680 nan 8.250 nan 0.000 0.439 170 D N -1.411 118.937 120.400 -0.086 0.000 2.369 170 D HA 0.124 4.763 4.640 -0.001 0.000 0.211 170 D C -0.441 175.780 176.300 -0.132 0.000 1.077 170 D CA -0.114 53.830 54.000 -0.094 0.000 0.842 170 D CB 0.456 41.212 40.800 -0.074 0.000 0.947 170 D HN -0.082 nan 8.370 nan 0.000 0.509 171 S N -0.817 114.789 115.700 -0.156 0.000 3.561 171 S HA -0.178 4.292 4.470 -0.001 0.000 0.318 171 S C 0.473 174.922 174.600 -0.252 0.000 1.181 171 S CA 1.025 59.105 58.200 -0.201 0.000 0.916 171 S CB -2.503 60.585 63.200 -0.186 0.000 0.966 171 S HN 0.844 nan 8.310 nan 0.000 0.550 172 T N -1.531 112.859 114.554 -0.273 0.000 2.937 172 T HA 0.792 5.141 4.350 -0.001 0.000 0.283 172 T C -0.257 174.083 174.700 -0.599 0.000 1.012 172 T CA -0.706 61.230 62.100 -0.274 0.000 0.997 172 T CB 1.163 69.949 68.868 -0.137 0.000 1.136 172 T HN 0.153 nan 8.240 nan 0.000 0.551 173 Y N -0.629 119.422 120.300 -0.414 0.000 2.602 173 Y HA 0.702 5.251 4.550 -0.001 0.000 0.330 173 Y C 0.525 175.972 175.900 -0.754 0.000 1.114 173 Y CA -0.894 56.876 58.100 -0.550 0.000 1.182 173 Y CB 2.325 40.417 38.460 -0.613 0.000 1.305 173 Y HN 0.764 nan 8.280 nan 0.000 0.502 174 S N 1.635 117.247 115.700 -0.146 0.000 2.536 174 S HA 0.561 5.030 4.470 -0.001 0.000 0.271 174 S C -1.255 173.532 174.600 0.313 0.000 1.134 174 S CA -0.860 57.413 58.200 0.121 0.000 0.897 174 S CB 1.703 64.937 63.200 0.057 0.000 1.094 174 S HN 0.641 nan 8.310 nan 0.000 0.473 175 M N 1.920 121.762 119.600 0.405 0.000 2.716 175 M HA 0.719 5.198 4.480 -0.001 0.000 0.307 175 M C -1.293 175.054 176.300 0.078 0.000 1.223 175 M CA -0.433 54.924 55.300 0.095 0.000 0.871 175 M CB 2.111 34.675 32.600 -0.060 0.000 1.739 175 M HN 0.594 nan 8.290 nan 0.000 0.475 176 S N 1.705 117.360 115.700 -0.074 0.000 2.721 176 S HA 0.475 4.944 4.470 -0.001 0.000 0.264 176 S C -1.272 173.302 174.600 -0.044 0.000 1.161 176 S CA -0.497 57.754 58.200 0.085 0.000 1.113 176 S CB 1.046 64.372 63.200 0.211 0.000 1.079 176 S HN 0.747 nan 8.310 nan 0.000 0.479 177 S N 2.523 118.245 115.700 0.037 0.000 2.632 177 S HA 0.777 5.247 4.470 -0.001 0.000 0.271 177 S C -0.501 174.190 174.600 0.152 0.000 1.260 177 S CA -0.375 57.907 58.200 0.136 0.000 1.010 177 S CB 1.403 64.872 63.200 0.449 0.000 0.965 177 S HN 0.751 nan 8.310 nan 0.000 0.534 178 T N 2.417 116.959 114.554 -0.020 0.000 3.548 178 T HA 0.229 4.578 4.350 -0.001 0.000 0.329 178 T C -1.397 172.997 174.700 -0.510 0.000 0.960 178 T CA -0.526 61.441 62.100 -0.223 0.000 1.041 178 T CB 0.806 69.587 68.868 -0.145 0.000 1.065 178 T HN 0.368 nan 8.240 nan 0.000 0.459 179 L N 4.036 124.679 121.223 -0.967 0.000 2.260 179 L HA 0.630 4.970 4.340 -0.001 0.000 0.289 179 L C -0.187 176.406 176.870 -0.461 0.000 1.057 179 L CA 0.463 54.785 54.840 -0.864 0.000 0.811 179 L CB 0.648 41.971 42.059 -1.227 0.000 1.184 179 L HN 0.610 nan 8.230 nan 0.000 0.429 180 T N 6.638 121.015 114.554 -0.294 0.000 2.771 180 T HA 0.621 4.971 4.350 -0.001 0.000 0.281 180 T C 0.117 174.742 174.700 -0.125 0.000 0.982 180 T CA -0.358 61.629 62.100 -0.189 0.000 0.978 180 T CB 0.834 69.618 68.868 -0.141 0.000 0.930 180 T HN 0.477 nan 8.240 nan 0.000 0.447 181 L N 1.352 122.524 121.223 -0.085 0.000 2.225 181 L HA 0.688 5.028 4.340 -0.001 0.000 0.257 181 L C 0.266 177.138 176.870 0.004 0.000 1.101 181 L CA -1.267 53.568 54.840 -0.008 0.000 1.073 181 L CB 1.299 43.406 42.059 0.079 0.000 1.627 181 L HN 0.467 nan 8.230 nan 0.000 0.518 182 T N -1.306 113.283 114.554 0.058 0.000 2.945 182 T HA 0.193 4.543 4.350 -0.001 0.000 0.286 182 T C 0.608 175.374 174.700 0.109 0.000 1.025 182 T CA -0.692 61.443 62.100 0.057 0.000 1.039 182 T CB 2.367 71.272 68.868 0.063 0.000 1.068 182 T HN 0.516 nan 8.240 nan 0.000 0.497 183 K N 0.868 121.320 120.400 0.086 0.000 2.009 183 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 183 K C 1.179 177.887 176.600 0.181 0.000 1.049 183 K CA 1.882 58.248 56.287 0.131 0.000 0.929 183 K CB -0.151 32.394 32.500 0.076 0.000 0.714 183 K HN 0.513 nan 8.250 nan 0.000 0.440 184 D N 0.547 121.018 120.400 0.118 0.000 2.092 184 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 184 D C 1.913 178.287 176.300 0.123 0.000 0.994 184 D CA 1.547 55.605 54.000 0.097 0.000 0.828 184 D CB -0.318 40.520 40.800 0.063 0.000 0.963 184 D HN 0.455 nan 8.370 nan 0.000 0.450 185 E N -0.115 120.174 120.200 0.148 0.000 2.118 185 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 185 E C 2.157 178.950 176.600 0.323 0.000 0.992 185 E CA 0.913 57.435 56.400 0.203 0.000 0.804 185 E CB -0.384 29.418 29.700 0.170 0.000 0.741 185 E HN 0.340 nan 8.360 nan 0.000 0.458 186 Y N 1.420 121.833 120.300 0.189 0.000 2.133 186 Y HA -0.058 4.492 4.550 -0.001 0.000 0.287 186 Y C 1.346 177.418 175.900 0.288 0.000 1.134 186 Y CA 1.989 60.235 58.100 0.244 0.000 1.133 186 Y CB -0.212 38.298 38.460 0.083 0.000 0.987 186 Y HN 0.059 nan 8.280 nan 0.000 0.502 187 E N 0.432 120.690 120.200 0.097 0.000 2.428 187 E HA -0.077 4.273 4.350 -0.001 0.000 0.199 187 E C 0.806 177.368 176.600 -0.064 0.000 1.172 187 E CA 0.140 56.525 56.400 -0.026 0.000 0.941 187 E CB -0.120 29.625 29.700 0.074 0.000 1.001 187 E HN 0.469 nan 8.360 nan 0.000 0.501 188 R N -0.392 120.056 120.500 -0.088 0.000 2.600 188 R HA 0.198 4.537 4.340 -0.001 0.000 0.392 188 R C -0.565 175.319 176.300 -0.694 0.000 1.032 188 R CA -0.081 55.839 56.100 -0.299 0.000 1.139 188 R CB 0.544 30.680 30.300 -0.275 0.000 1.400 188 R HN 0.142 nan 8.270 nan 0.000 0.566 189 H N -2.090 116.905 119.070 -0.126 0.000 2.985 189 H HA 0.314 4.870 4.556 -0.001 0.000 0.360 189 H C 0.018 175.181 175.328 -0.275 0.000 1.221 189 H CA -0.786 55.121 56.048 -0.234 0.000 1.121 189 H CB 1.527 31.076 29.762 -0.356 0.000 1.854 189 H HN -0.184 nan 8.280 nan 0.000 0.551 190 N N -0.315 118.249 118.700 -0.226 0.000 2.684 190 N HA -0.017 4.723 4.740 -0.001 0.000 0.220 190 N C 0.038 175.343 175.510 -0.342 0.000 1.037 190 N CA 0.321 53.255 53.050 -0.192 0.000 0.975 190 N CB 0.581 38.992 38.487 -0.126 0.000 1.426 190 N HN 0.376 nan 8.380 nan 0.000 0.450 191 S N 0.443 115.883 115.700 -0.433 0.000 2.465 191 S HA 0.245 4.715 4.470 -0.001 0.000 0.279 191 S C -1.348 172.846 174.600 -0.676 0.000 1.201 191 S CA -0.450 57.489 58.200 -0.436 0.000 1.053 191 S CB -0.159 62.893 63.200 -0.248 0.000 0.953 191 S HN 0.171 nan 8.310 nan 0.000 0.488 192 Y N 3.420 123.475 120.300 -0.408 0.000 2.447 192 Y HA 0.353 4.903 4.550 -0.001 0.000 0.325 192 Y C 0.787 176.623 175.900 -0.107 0.000 0.976 192 Y CA -0.622 57.340 58.100 -0.229 0.000 1.280 192 Y CB 1.499 39.730 38.460 -0.382 0.000 1.104 192 Y HN 0.552 nan 8.280 nan 0.000 0.486 193 T N 2.534 117.106 114.554 0.030 0.000 2.943 193 T HA 0.550 4.899 4.350 -0.001 0.000 0.284 193 T C -0.854 173.679 174.700 -0.277 0.000 1.015 193 T CA -0.558 61.492 62.100 -0.084 0.000 1.042 193 T CB 1.086 69.899 68.868 -0.092 0.000 1.055 193 T HN 0.728 nan 8.240 nan 0.000 0.500 194 c N 2.786 121.116 118.600 -0.449 0.000 2.727 194 c HA 0.602 5.171 4.570 -0.001 0.000 0.369 194 c C -0.962 172.867 174.090 -0.435 0.000 1.067 194 c CA -0.874 54.976 56.329 -0.799 0.000 1.273 194 c CB -0.066 41.585 42.510 -1.431 0.000 1.778 194 c HN 0.989 nan 8.230 nan 0.000 0.467 195 E N 3.904 123.912 120.200 -0.319 0.000 2.129 195 E HA 0.626 4.976 4.350 -0.001 0.000 0.268 195 E C -0.193 176.313 176.600 -0.158 0.000 0.900 195 E CA -0.579 55.706 56.400 -0.191 0.000 0.755 195 E CB 1.839 31.465 29.700 -0.123 0.000 1.117 195 E HN 0.945 nan 8.360 nan 0.000 0.410 196 A N 3.529 126.266 122.820 -0.138 0.000 2.302 196 A HA 0.350 4.670 4.320 -0.001 0.000 0.295 196 A C -0.179 177.364 177.584 -0.069 0.000 1.235 196 A CA -0.497 51.471 52.037 -0.114 0.000 0.876 196 A CB 0.415 19.333 19.000 -0.137 0.000 1.133 196 A HN 0.574 nan 8.150 nan 0.000 0.533 197 T N 3.678 118.206 114.554 -0.043 0.000 2.756 197 T HA 0.401 4.751 4.350 -0.001 0.000 0.290 197 T C -0.226 174.485 174.700 0.018 0.000 0.985 197 T CA -0.081 62.010 62.100 -0.014 0.000 0.955 197 T CB 0.221 69.080 68.868 -0.015 0.000 0.930 197 T HN 0.760 nan 8.240 nan 0.000 0.451 198 H N 1.815 120.831 119.070 -0.090 0.000 2.737 198 H HA 0.373 4.928 4.556 -0.001 0.000 0.358 198 H C 1.126 176.433 175.328 -0.035 0.000 1.187 198 H CA -0.884 55.107 56.048 -0.095 0.000 1.221 198 H CB 1.749 31.427 29.762 -0.139 0.000 1.799 198 H HN 0.555 nan 8.280 nan 0.000 0.568 199 K N 0.304 120.162 120.400 -0.903 0.000 2.211 199 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 199 K C 1.518 177.943 176.600 -0.291 0.000 1.047 199 K CA 2.144 58.114 56.287 -0.529 0.000 0.935 199 K CB -0.062 32.123 32.500 -0.525 0.000 0.728 199 K HN 0.685 nan 8.250 nan 0.000 0.452 200 T N -1.110 113.305 114.554 -0.232 0.000 2.564 200 T HA -0.115 4.235 4.350 -0.001 0.000 0.259 200 T C 1.224 175.931 174.700 0.011 0.000 1.087 200 T CA 0.999 63.105 62.100 0.009 0.000 1.184 200 T CB -0.606 68.369 68.868 0.178 0.000 0.864 200 T HN 0.280 nan 8.240 nan 0.000 0.403 201 S N 0.121 115.837 115.700 0.027 0.000 2.578 201 S HA 0.439 4.909 4.470 -0.001 0.000 0.283 201 S C 0.854 175.452 174.600 -0.004 0.000 1.195 201 S CA -0.408 57.800 58.200 0.014 0.000 1.050 201 S CB 1.477 64.691 63.200 0.023 0.000 1.012 201 S HN 0.334 nan 8.310 nan 0.000 0.511 202 T N 1.717 116.267 114.554 -0.006 0.000 3.113 202 T HA 0.109 4.458 4.350 -0.001 0.000 0.263 202 T C 0.240 174.934 174.700 -0.010 0.000 1.143 202 T CA 0.368 62.461 62.100 -0.012 0.000 1.090 202 T CB -0.598 68.264 68.868 -0.010 0.000 0.922 202 T HN 0.662 nan 8.240 nan 0.000 0.521 203 S N 3.147 118.843 115.700 -0.006 0.000 2.422 203 S HA 0.471 4.940 4.470 -0.001 0.000 0.308 203 S C -2.553 172.040 174.600 -0.012 0.000 1.097 203 S CA -1.131 57.064 58.200 -0.009 0.000 1.099 203 S CB 1.472 64.669 63.200 -0.006 0.000 0.976 203 S HN 0.240 nan 8.310 nan 0.000 0.471 204 P HA 0.027 nan 4.420 nan 0.000 0.266 204 P C -0.664 176.616 177.300 -0.035 0.000 1.186 204 P CA -0.063 63.019 63.100 -0.031 0.000 0.767 204 P CB 0.275 31.951 31.700 -0.040 0.000 0.820 205 I N 3.311 123.855 120.570 -0.044 0.000 2.312 205 I HA 0.109 4.279 4.170 -0.001 0.000 0.291 205 I C 0.131 176.204 176.117 -0.073 0.000 1.031 205 I CA -0.408 60.864 61.300 -0.046 0.000 1.293 205 I CB 0.266 38.240 38.000 -0.043 0.000 1.403 205 I HN 0.009 nan 8.210 nan 0.000 0.484 206 V N 7.022 126.897 119.914 -0.065 0.000 2.481 206 V HA 0.451 4.570 4.120 -0.001 0.000 0.286 206 V C 0.162 176.208 176.094 -0.080 0.000 1.042 206 V CA -0.736 61.514 62.300 -0.083 0.000 0.928 206 V CB 1.776 33.558 31.823 -0.067 0.000 0.986 206 V HN 0.581 nan 8.190 nan 0.000 0.462 207 K N 2.692 123.026 120.400 -0.110 0.000 2.507 207 K HA 0.718 5.037 4.320 -0.001 0.000 0.252 207 K C -0.886 175.677 176.600 -0.062 0.000 0.943 207 K CA -0.025 56.210 56.287 -0.087 0.000 0.808 207 K CB 1.872 34.299 32.500 -0.121 0.000 1.142 207 K HN 0.813 nan 8.250 nan 0.000 0.426 208 S N 2.449 118.152 115.700 0.005 0.000 2.697 208 S HA 0.829 5.298 4.470 -0.001 0.000 0.289 208 S C -1.503 173.214 174.600 0.195 0.000 1.149 208 S CA -0.779 57.455 58.200 0.056 0.000 0.850 208 S CB 0.943 64.137 63.200 -0.010 0.000 1.151 208 S HN 0.543 nan 8.310 nan 0.000 0.491 209 F N -0.471 119.523 119.950 0.073 0.000 2.741 209 F HA 0.740 5.266 4.527 -0.001 0.000 0.311 209 F C -1.922 173.960 175.800 0.137 0.000 1.149 209 F CA -0.865 57.186 58.000 0.086 0.000 0.930 209 F CB 0.814 39.867 39.000 0.088 0.000 1.312 209 F HN 0.501 nan 8.300 nan 0.000 0.450 210 N N 0.649 119.535 118.700 0.310 0.000 2.238 210 N HA 0.461 5.201 4.740 -0.001 0.000 0.302 210 N C -0.176 175.562 175.510 0.379 0.000 1.072 210 N CA -1.108 52.028 53.050 0.142 0.000 0.792 210 N CB 2.326 40.862 38.487 0.081 0.000 1.425 210 N HN 0.602 nan 8.380 nan 0.000 0.478 211 R N 0.357 121.035 120.500 0.296 0.000 2.328 211 R HA 0.019 4.359 4.340 -0.001 0.000 0.207 211 R C -0.392 176.023 176.300 0.191 0.000 1.056 211 R CA 0.504 56.805 56.100 0.334 0.000 1.016 211 R CB -0.469 29.956 30.300 0.209 0.000 0.872 211 R HN 0.396 nan 8.270 nan 0.000 0.471 212 N N 2.405 121.190 118.700 0.142 0.000 3.050 212 N HA 0.091 4.830 4.740 -0.001 0.000 0.289 212 N C -0.757 174.811 175.510 0.096 0.000 1.209 212 N CA 0.499 53.602 53.050 0.089 0.000 1.154 212 N CB 0.382 38.901 38.487 0.055 0.000 1.444 212 N HN 0.322 nan 8.380 nan 0.000 0.529 213 E N 0.000 120.258 120.200 0.096 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.447 56.400 0.078 0.000 0.976 213 E CB 0.000 29.758 29.700 0.096 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440