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 1hh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.309 176.300 0.014 0.000 2.045 1 D CA 0.000 54.012 54.000 0.019 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 0.721 121.295 120.570 0.006 0.000 2.588 2 I HA 0.068 4.238 4.170 0.000 0.000 0.283 2 I C 0.701 176.825 176.117 0.012 0.000 1.119 2 I CA 0.334 61.635 61.300 0.002 0.000 1.419 2 I CB 0.437 38.426 38.000 -0.018 0.000 1.394 2 I HN 0.081 nan 8.210 nan 0.000 0.562 3 K N 6.910 127.322 120.400 0.020 0.000 2.244 3 K HA 0.467 4.787 4.320 0.000 0.000 0.260 3 K C -1.041 175.581 176.600 0.037 0.000 0.951 3 K CA -0.733 55.574 56.287 0.033 0.000 0.826 3 K CB 0.919 33.442 32.500 0.038 0.000 1.108 3 K HN 0.409 nan 8.250 nan 0.000 0.433 4 M N 3.450 123.077 119.600 0.046 0.000 2.061 4 M HA 0.124 4.604 4.480 0.000 0.000 0.346 4 M C -0.228 176.116 176.300 0.074 0.000 1.112 4 M CA -0.331 54.999 55.300 0.050 0.000 1.021 4 M CB 0.690 33.312 32.600 0.037 0.000 1.530 4 M HN 0.626 nan 8.290 nan 0.000 0.437 5 T N 3.879 118.478 114.554 0.075 0.000 2.733 5 T HA 0.375 4.726 4.350 0.000 0.000 0.294 5 T C -0.439 174.322 174.700 0.100 0.000 0.956 5 T CA -0.303 61.845 62.100 0.079 0.000 0.987 5 T CB 0.581 69.488 68.868 0.065 0.000 0.920 5 T HN 0.731 nan 8.240 nan 0.000 0.470 6 Q N 3.401 123.266 119.800 0.108 0.000 2.274 6 Q HA 0.655 4.995 4.340 0.000 0.000 0.260 6 Q C -1.079 174.983 176.000 0.104 0.000 0.974 6 Q CA -0.703 55.182 55.803 0.136 0.000 0.876 6 Q CB 1.288 30.119 28.738 0.155 0.000 1.297 6 Q HN 0.869 nan 8.270 nan 0.000 0.446 7 S N 2.836 118.601 115.700 0.108 0.000 2.550 7 S HA 0.687 5.157 4.470 0.000 0.000 0.270 7 S C -2.903 171.725 174.600 0.046 0.000 1.145 7 S CA -1.268 56.971 58.200 0.065 0.000 0.852 7 S CB 1.918 65.152 63.200 0.056 0.000 1.119 7 S HN 0.523 nan 8.310 nan 0.000 0.465 8 P HA 0.263 nan 4.420 nan 0.000 0.276 8 P C 0.853 178.162 177.300 0.015 0.000 1.252 8 P CA -0.469 62.645 63.100 0.023 0.000 0.802 8 P CB 1.196 32.910 31.700 0.024 0.000 1.035 9 S N -0.364 115.347 115.700 0.017 0.000 2.436 9 S HA 0.033 4.503 4.470 0.000 0.000 0.228 9 S C 0.888 175.472 174.600 -0.027 0.000 1.014 9 S CA 0.558 58.757 58.200 -0.001 0.000 0.950 9 S CB -0.306 62.897 63.200 0.005 0.000 0.784 9 S HN 0.484 nan 8.310 nan 0.000 0.504 10 S N 0.064 115.761 115.700 -0.005 0.000 2.549 10 S HA 0.738 5.208 4.470 0.000 0.000 0.280 10 S C -1.290 173.314 174.600 0.008 0.000 1.109 10 S CA -0.803 57.373 58.200 -0.040 0.000 0.905 10 S CB 1.653 64.849 63.200 -0.007 0.000 1.081 10 S HN 0.546 nan 8.310 nan 0.000 0.477 11 M N 3.899 123.437 119.600 -0.102 0.000 2.255 11 M HA 0.474 4.954 4.480 0.000 0.000 0.275 11 M C -2.305 173.966 176.300 -0.048 0.000 1.050 11 M CA -0.397 54.917 55.300 0.022 0.000 0.978 11 M CB 1.087 33.679 32.600 -0.013 0.000 1.761 11 M HN 0.656 nan 8.290 nan 0.000 0.479 12 Y N 3.279 123.614 120.300 0.058 0.000 2.454 12 Y HA 0.513 5.063 4.550 0.000 0.000 0.345 12 Y C 0.794 176.737 175.900 0.071 0.000 0.970 12 Y CA -0.646 57.522 58.100 0.113 0.000 1.204 12 Y CB 0.528 39.091 38.460 0.172 0.000 1.122 12 Y HN 0.660 nan 8.280 nan 0.000 0.514 13 T N -1.253 113.390 114.554 0.148 0.000 2.910 13 T HA 0.809 5.159 4.350 0.000 0.000 0.279 13 T C -0.116 174.627 174.700 0.071 0.000 0.989 13 T CA -0.940 61.207 62.100 0.079 0.000 0.968 13 T CB 1.531 70.410 68.868 0.018 0.000 1.135 13 T HN 0.359 nan 8.240 nan 0.000 0.562 14 S N 0.258 115.980 115.700 0.036 0.000 2.538 14 S HA 0.505 4.975 4.470 0.000 0.000 0.288 14 S C -0.212 174.397 174.600 0.015 0.000 1.108 14 S CA -0.880 57.336 58.200 0.027 0.000 0.971 14 S CB 0.925 64.136 63.200 0.018 0.000 1.041 14 S HN 0.685 nan 8.310 nan 0.000 0.483 15 L N 2.226 123.464 121.223 0.026 0.000 2.543 15 L HA 0.255 4.595 4.340 0.000 0.000 0.285 15 L C 1.526 178.397 176.870 0.002 0.000 1.236 15 L CA 0.806 55.661 54.840 0.025 0.000 0.871 15 L CB -0.264 41.823 42.059 0.047 0.000 1.121 15 L HN 1.137 nan 8.230 nan 0.000 0.501 16 G N 1.567 110.359 108.800 -0.013 0.000 2.159 16 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 16 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 16 G C 0.184 175.060 174.900 -0.041 0.000 0.977 16 G CA 0.344 45.428 45.100 -0.028 0.000 0.652 16 G HN 0.696 nan 8.290 nan 0.000 0.531 17 E N -0.044 120.130 120.200 -0.043 0.000 2.318 17 E HA 0.519 4.869 4.350 0.000 0.000 0.265 17 E C 0.490 177.040 176.600 -0.083 0.000 1.069 17 E CA -1.007 55.362 56.400 -0.050 0.000 0.893 17 E CB 0.519 30.198 29.700 -0.034 0.000 1.076 17 E HN 0.277 nan 8.360 nan 0.000 0.414 18 R N 2.662 123.113 120.500 -0.083 0.000 2.221 18 R HA 0.278 4.618 4.340 0.000 0.000 0.327 18 R C -1.384 174.843 176.300 -0.121 0.000 1.033 18 R CA -0.421 55.613 56.100 -0.109 0.000 0.887 18 R CB 0.765 31.012 30.300 -0.089 0.000 1.057 18 R HN 0.274 nan 8.270 nan 0.000 0.455 19 V N 3.749 123.560 119.914 -0.171 0.000 2.459 19 V HA 0.323 4.443 4.120 0.000 0.000 0.295 19 V C -0.124 175.841 176.094 -0.216 0.000 1.029 19 V CA -0.466 61.720 62.300 -0.191 0.000 0.874 19 V CB 2.040 33.712 31.823 -0.252 0.000 0.985 19 V HN 0.782 nan 8.190 nan 0.000 0.438 20 T N 6.261 120.707 114.554 -0.181 0.000 2.892 20 T HA 0.572 4.922 4.350 0.000 0.000 0.311 20 T C -0.348 174.242 174.700 -0.183 0.000 1.033 20 T CA -0.076 61.914 62.100 -0.183 0.000 0.991 20 T CB 0.327 69.124 68.868 -0.118 0.000 0.981 20 T HN 0.365 nan 8.240 nan 0.000 0.457 21 I N 2.695 123.096 120.570 -0.281 0.000 2.428 21 I HA 0.436 4.606 4.170 0.000 0.000 0.296 21 I C 0.478 176.515 176.117 -0.134 0.000 0.985 21 I CA -0.392 60.767 61.300 -0.235 0.000 1.260 21 I CB 1.686 39.463 38.000 -0.372 0.000 1.389 21 I HN 0.409 nan 8.210 nan 0.000 0.484 22 T N 4.369 118.967 114.554 0.073 0.000 2.861 22 T HA 0.397 4.747 4.350 0.000 0.000 0.287 22 T C -1.153 173.756 174.700 0.348 0.000 1.003 22 T CA -0.324 61.908 62.100 0.219 0.000 0.977 22 T CB 1.344 70.282 68.868 0.117 0.000 0.996 22 T HN 0.513 nan 8.240 nan 0.000 0.448 23 c N 3.404 122.270 118.600 0.443 0.000 2.396 23 c HA 0.579 5.149 4.570 0.000 0.000 0.321 23 c C -0.295 173.937 174.090 0.237 0.000 1.233 23 c CA -0.947 55.561 56.329 0.297 0.000 1.440 23 c CB 0.578 43.184 42.510 0.161 0.000 2.110 23 c HN 0.821 nan 8.230 nan 0.000 0.473 24 K N 2.636 123.132 120.400 0.159 0.000 2.274 24 K HA 0.711 5.031 4.320 0.000 0.000 0.262 24 K C -0.358 176.307 176.600 0.108 0.000 0.961 24 K CA -0.088 56.279 56.287 0.133 0.000 0.833 24 K CB 1.868 34.422 32.500 0.090 0.000 1.102 24 K HN 0.747 nan 8.250 nan 0.000 0.436 25 A N 1.164 124.055 122.820 0.119 0.000 2.293 25 A HA 0.225 4.545 4.320 0.000 0.000 0.302 25 A C 1.018 178.636 177.584 0.057 0.000 1.119 25 A CA -0.514 51.569 52.037 0.077 0.000 0.823 25 A CB 0.586 19.636 19.000 0.084 0.000 1.097 25 A HN 0.822 nan 8.150 nan 0.000 0.491 26 S N 0.317 116.040 115.700 0.038 0.000 2.507 26 S HA 0.018 4.488 4.470 0.000 0.000 0.235 26 S C 0.601 175.216 174.600 0.026 0.000 0.988 26 S CA 0.985 59.203 58.200 0.030 0.000 0.944 26 S CB -0.512 62.702 63.200 0.024 0.000 0.762 26 S HN 0.935 nan 8.310 nan 0.000 0.526 27 Q N -0.600 119.217 119.800 0.028 0.000 2.648 27 Q HA 0.384 4.724 4.340 0.000 0.000 0.300 27 Q C -1.915 174.107 176.000 0.037 0.000 0.954 27 Q CA -1.037 54.781 55.803 0.023 0.000 0.757 27 Q CB 0.391 29.135 28.738 0.011 0.000 1.482 27 Q HN 0.008 nan 8.270 nan 0.000 0.437 28 D N 1.274 121.693 120.400 0.032 0.000 2.493 28 D HA 0.097 4.737 4.640 0.000 0.000 0.240 28 D C 0.433 176.757 176.300 0.040 0.000 1.142 28 D CA 0.419 54.447 54.000 0.046 0.000 0.872 28 D CB 0.623 41.438 40.800 0.024 0.000 1.173 28 D HN 0.587 nan 8.370 nan 0.000 0.467 29 I N -0.381 120.229 120.570 0.067 0.000 4.102 29 I HA 0.176 4.346 4.170 0.000 0.000 0.325 29 I C -0.056 176.051 176.117 -0.018 0.000 1.471 29 I CA -0.608 60.689 61.300 -0.005 0.000 1.133 29 I CB 0.027 37.976 38.000 -0.085 0.000 1.184 29 I HN 0.143 nan 8.210 nan 0.000 0.451 30 N N 2.699 121.414 118.700 0.024 0.000 2.678 30 N HA -0.237 4.503 4.740 0.000 0.000 0.268 30 N C 0.577 175.912 175.510 -0.291 0.000 1.010 30 N CA 1.192 54.203 53.050 -0.064 0.000 0.784 30 N CB -0.654 37.797 38.487 -0.059 0.000 0.905 30 N HN 0.693 nan 8.380 nan 0.000 0.552 31 S N -2.239 113.394 115.700 -0.111 0.000 3.017 31 S HA -0.267 4.203 4.470 0.000 0.000 0.283 31 S C 0.231 174.532 174.600 -0.499 0.000 1.304 31 S CA 1.117 59.179 58.200 -0.230 0.000 1.224 31 S CB -1.112 61.974 63.200 -0.191 0.000 1.480 31 S HN 0.482 nan 8.310 nan 0.000 0.698 32 F N 1.731 121.428 119.950 -0.422 0.000 2.605 32 F HA 0.608 5.135 4.527 0.000 0.000 0.352 32 F C 0.280 175.559 175.800 -0.868 0.000 1.236 32 F CA -0.416 57.085 58.000 -0.831 0.000 1.267 32 F CB 0.127 38.472 39.000 -1.093 0.000 1.632 32 F HN 0.297 nan 8.300 nan 0.000 0.639 33 L N 1.592 122.685 121.223 -0.218 0.000 2.424 33 L HA 0.836 5.176 4.340 0.000 0.000 0.258 33 L C -0.609 176.322 176.870 0.101 0.000 0.995 33 L CA -0.413 54.354 54.840 -0.123 0.000 0.821 33 L CB 2.584 44.286 42.059 -0.596 0.000 1.383 33 L HN 0.272 nan 8.230 nan 0.000 0.410 34 T N -1.264 113.318 114.554 0.048 0.000 2.906 34 T HA 0.601 4.951 4.350 0.000 0.000 0.295 34 T C -1.546 173.145 174.700 -0.016 0.000 1.075 34 T CA -0.473 61.697 62.100 0.117 0.000 1.005 34 T CB 1.285 70.276 68.868 0.205 0.000 1.136 34 T HN 0.606 nan 8.240 nan 0.000 0.498 35 W N 2.540 124.001 121.300 0.267 0.000 2.471 35 W HA 0.652 5.312 4.660 0.000 0.000 0.318 35 W C -0.841 175.859 176.519 0.300 0.000 1.034 35 W CA -1.089 56.401 57.345 0.242 0.000 1.224 35 W CB 1.526 31.104 29.460 0.197 0.000 1.335 35 W HN 0.774 nan 8.180 nan 0.000 0.452 36 F N 2.361 122.551 119.950 0.399 0.000 2.593 36 F HA 0.849 5.376 4.527 0.000 0.000 0.320 36 F C -1.609 174.263 175.800 0.120 0.000 1.060 36 F CA -1.861 56.263 58.000 0.207 0.000 0.940 36 F CB 0.826 39.912 39.000 0.143 0.000 1.268 36 F HN 0.121 nan 8.300 nan 0.000 0.475 37 L N 2.149 123.435 121.223 0.106 0.000 2.334 37 L HA 0.620 4.960 4.340 0.000 0.000 0.273 37 L C -1.166 175.720 176.870 0.026 0.000 1.013 37 L CA -0.409 54.270 54.840 -0.268 0.000 0.816 37 L CB 1.998 43.732 42.059 -0.541 0.000 1.278 37 L HN 0.910 nan 8.230 nan 0.000 0.431 38 Q N 3.250 123.044 119.800 -0.011 0.000 2.271 38 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 38 Q C -1.549 174.461 176.000 0.016 0.000 1.021 38 Q CA -0.711 55.148 55.803 0.093 0.000 0.802 38 Q CB 1.758 30.654 28.738 0.264 0.000 1.282 38 Q HN 0.715 nan 8.270 nan 0.000 0.431 39 K N 3.279 123.681 120.400 0.002 0.000 2.095 39 K HA 0.504 4.824 4.320 0.000 0.000 0.252 39 K C -2.528 174.083 176.600 0.019 0.000 0.977 39 K CA -1.997 54.287 56.287 -0.006 0.000 0.900 39 K CB 1.038 33.527 32.500 -0.018 0.000 1.060 39 K HN 0.384 nan 8.250 nan 0.000 0.449 40 P HA -0.082 nan 4.420 nan 0.000 0.260 40 P C 0.486 177.803 177.300 0.029 0.000 1.185 40 P CA 1.075 64.196 63.100 0.035 0.000 0.763 40 P CB 0.316 32.042 31.700 0.043 0.000 0.776 41 G N 2.177 110.994 108.800 0.028 0.000 2.212 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 41 G C 0.260 175.167 174.900 0.011 0.000 0.978 41 G CA 0.139 45.251 45.100 0.020 0.000 0.632 41 G HN 0.533 nan 8.290 nan 0.000 0.537 42 K N 0.421 120.828 120.400 0.012 0.000 2.210 42 K HA 0.645 4.965 4.320 0.000 0.000 0.236 42 K C 0.587 177.187 176.600 -0.000 0.000 1.016 42 K CA 0.060 56.349 56.287 0.004 0.000 0.913 42 K CB 1.437 33.940 32.500 0.005 0.000 1.141 42 K HN 0.435 nan 8.250 nan 0.000 0.462 43 S N 0.261 115.954 115.700 -0.012 0.000 2.654 43 S HA 0.439 4.909 4.470 0.000 0.000 0.283 43 S C -2.590 172.000 174.600 -0.016 0.000 1.180 43 S CA -1.429 56.754 58.200 -0.029 0.000 1.021 43 S CB 0.922 64.093 63.200 -0.048 0.000 1.018 43 S HN 0.227 nan 8.310 nan 0.000 0.532 44 P HA 0.185 nan 4.420 nan 0.000 0.265 44 P C -0.930 176.361 177.300 -0.015 0.000 1.193 44 P CA -0.048 63.055 63.100 0.005 0.000 0.765 44 P CB 0.287 31.819 31.700 -0.280 0.000 0.823 45 K N 2.212 122.650 120.400 0.063 0.000 2.413 45 K HA 0.347 4.667 4.320 0.000 0.000 0.257 45 K C -0.851 175.804 176.600 0.092 0.000 0.946 45 K CA -0.386 55.916 56.287 0.026 0.000 0.823 45 K CB 0.890 33.384 32.500 -0.010 0.000 1.109 45 K HN 0.279 nan 8.250 nan 0.000 0.427 46 T N 5.052 119.653 114.554 0.078 0.000 2.884 46 T HA 0.192 4.542 4.350 0.000 0.000 0.298 46 T C 1.317 176.080 174.700 0.105 0.000 0.998 46 T CA -0.312 61.883 62.100 0.158 0.000 1.124 46 T CB 0.720 69.662 68.868 0.123 0.000 0.931 46 T HN 0.560 nan 8.240 nan 0.000 0.531 47 L N 2.731 124.035 121.223 0.135 0.000 2.269 47 L HA 0.423 4.763 4.340 0.000 0.000 0.200 47 L C 0.518 177.465 176.870 0.128 0.000 1.069 47 L CA 0.231 55.073 54.840 0.003 0.000 0.804 47 L CB -0.024 41.954 42.059 -0.134 0.000 0.987 47 L HN 0.598 nan 8.230 nan 0.000 0.468 48 I N -2.394 118.329 120.570 0.255 0.000 2.802 48 I HA 0.463 4.633 4.170 0.000 0.000 0.298 48 I C -1.030 175.258 176.117 0.284 0.000 1.176 48 I CA -0.879 60.557 61.300 0.228 0.000 1.025 48 I CB 1.910 40.054 38.000 0.240 0.000 1.243 48 I HN 0.078 nan 8.210 nan 0.000 0.424 49 Y N 2.778 123.186 120.300 0.180 0.000 2.524 49 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 49 Y C 0.606 176.624 175.900 0.196 0.000 1.012 49 Y CA -1.671 56.532 58.100 0.171 0.000 1.068 49 Y CB 1.196 39.721 38.460 0.109 0.000 1.249 49 Y HN 1.032 nan 8.280 nan 0.000 0.468 50 R N 2.258 122.995 120.500 0.396 0.000 3.267 50 R HA -0.241 4.099 4.340 0.000 0.000 0.254 50 R C 0.806 177.124 176.300 0.030 0.000 0.993 50 R CA 0.892 57.122 56.100 0.216 0.000 0.670 50 R CB -1.451 28.999 30.300 0.250 0.000 1.125 50 R HN 1.980 nan 8.270 nan 0.000 0.434 51 A N -0.478 122.376 122.820 0.057 0.000 2.621 51 A HA -0.437 3.883 4.320 0.000 0.000 0.235 51 A C 0.969 178.669 177.584 0.193 0.000 0.477 51 A CA 2.401 54.523 52.037 0.143 0.000 1.115 51 A CB -1.658 17.460 19.000 0.197 0.000 1.400 51 A HN 1.188 nan 8.150 nan 0.000 0.691 52 N N -2.238 116.500 118.700 0.062 0.000 2.036 52 N HA 0.320 5.060 4.740 0.000 0.000 0.228 52 N C -0.095 175.372 175.510 -0.072 0.000 1.368 52 N CA 0.251 53.324 53.050 0.038 0.000 0.846 52 N CB 0.151 38.663 38.487 0.042 0.000 1.145 52 N HN 0.460 nan 8.380 nan 0.000 0.502 53 R N 0.989 121.333 120.500 -0.260 0.000 2.267 53 R HA 0.318 4.658 4.340 0.000 0.000 0.319 53 R C -0.308 175.776 176.300 -0.360 0.000 1.067 53 R CA -0.371 55.466 56.100 -0.438 0.000 0.936 53 R CB 0.521 30.232 30.300 -0.981 0.000 1.006 53 R HN 0.287 nan 8.270 nan 0.000 0.452 54 L N 3.948 125.104 121.223 -0.113 0.000 2.367 54 L HA 0.165 4.505 4.340 0.000 0.000 0.275 54 L C 0.048 176.978 176.870 0.100 0.000 1.129 54 L CA -0.191 54.662 54.840 0.021 0.000 0.839 54 L CB 0.600 42.698 42.059 0.064 0.000 1.133 54 L HN 0.471 nan 8.230 nan 0.000 0.453 55 M N 4.982 124.678 119.600 0.161 0.000 2.245 55 M HA 0.083 4.563 4.480 0.000 0.000 0.344 55 M C 0.131 176.519 176.300 0.146 0.000 1.170 55 M CA 0.003 55.437 55.300 0.224 0.000 1.135 55 M CB 0.751 33.456 32.600 0.175 0.000 1.574 55 M HN 0.472 nan 8.290 nan 0.000 0.452 56 I N 3.172 123.826 120.570 0.141 0.000 2.742 56 I HA 0.104 4.274 4.170 0.000 0.000 0.287 56 I C 1.122 177.280 176.117 0.069 0.000 1.186 56 I CA 1.500 62.857 61.300 0.094 0.000 1.417 56 I CB 0.080 38.126 38.000 0.076 0.000 1.377 56 I HN 0.991 nan 8.210 nan 0.000 0.556 57 G N 4.765 113.604 108.800 0.066 0.000 2.232 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 57 G C 0.101 175.038 174.900 0.062 0.000 0.996 57 G CA -0.005 45.128 45.100 0.056 0.000 0.626 57 G HN 0.576 nan 8.290 nan 0.000 0.509 58 V N 4.183 124.137 119.914 0.068 0.000 2.530 58 V HA 0.428 4.548 4.120 0.000 0.000 0.282 58 V C -1.084 175.095 176.094 0.141 0.000 1.048 58 V CA -1.129 61.213 62.300 0.070 0.000 0.997 58 V CB 1.215 33.051 31.823 0.022 0.000 0.987 58 V HN 0.287 nan 8.190 nan 0.000 0.477 59 P HA 0.054 nan 4.420 nan 0.000 0.266 59 P C 0.842 178.292 177.300 0.250 0.000 1.195 59 P CA 0.018 63.252 63.100 0.223 0.000 0.768 59 P CB 0.676 32.523 31.700 0.244 0.000 0.838 60 S N 2.979 118.764 115.700 0.143 0.000 2.465 60 S HA -0.210 4.260 4.470 0.000 0.000 0.241 60 S C 1.580 176.222 174.600 0.070 0.000 1.000 60 S CA 0.701 58.964 58.200 0.105 0.000 0.964 60 S CB -0.793 62.443 63.200 0.061 0.000 0.763 60 S HN 0.653 nan 8.310 nan 0.000 0.512 61 R N 0.080 120.596 120.500 0.026 0.000 2.328 61 R HA 0.113 4.453 4.340 0.000 0.000 0.207 61 R C -0.615 175.541 176.300 -0.241 0.000 1.056 61 R CA 0.361 56.386 56.100 -0.125 0.000 1.016 61 R CB -0.437 29.740 30.300 -0.205 0.000 0.872 61 R HN 0.384 nan 8.270 nan 0.000 0.471 62 F N 1.400 121.350 119.950 -0.001 0.000 2.420 62 F HA 0.360 4.887 4.527 0.000 0.000 0.342 62 F C 0.195 175.986 175.800 -0.014 0.000 1.113 62 F CA -0.323 57.671 58.000 -0.010 0.000 1.059 62 F CB 1.940 40.963 39.000 0.039 0.000 1.128 62 F HN 0.098 nan 8.300 nan 0.000 0.475 63 S N 1.785 117.557 115.700 0.121 0.000 2.537 63 S HA 0.887 5.357 4.470 0.000 0.000 0.270 63 S C -0.881 173.740 174.600 0.036 0.000 1.142 63 S CA -0.702 57.540 58.200 0.071 0.000 0.870 63 S CB 1.633 64.847 63.200 0.024 0.000 1.112 63 S HN 0.960 nan 8.310 nan 0.000 0.466 64 G N 0.630 109.483 108.800 0.088 0.000 2.519 64 G HA2 0.791 4.751 3.960 0.000 0.000 0.307 64 G HA3 0.791 4.751 3.960 0.000 0.000 0.307 64 G C -0.772 174.222 174.900 0.157 0.000 1.266 64 G CA -0.496 44.695 45.100 0.151 0.000 0.970 64 G HN 1.743 nan 8.290 nan 0.000 0.481 65 S N -1.070 114.751 115.700 0.201 0.000 2.570 65 S HA 0.950 5.420 4.470 0.000 0.000 0.270 65 S C -0.317 174.377 174.600 0.157 0.000 1.149 65 S CA -0.142 58.141 58.200 0.139 0.000 0.837 65 S CB 1.847 65.078 63.200 0.052 0.000 1.124 65 S HN 2.448 nan 8.310 nan 0.000 0.465 66 G N 0.003 108.813 108.800 0.016 0.000 2.339 66 G HA2 0.493 4.453 3.960 0.000 0.000 0.302 66 G HA3 0.493 4.453 3.960 0.000 0.000 0.302 66 G C -0.176 174.502 174.900 -0.370 0.000 1.425 66 G CA 0.230 45.122 45.100 -0.347 0.000 0.899 66 G HN 1.833 nan 8.290 nan 0.000 0.619 67 S N -2.020 113.310 115.700 -0.616 0.000 3.330 67 S HA 0.471 4.941 4.470 0.000 0.000 0.259 67 S C 1.610 176.116 174.600 -0.156 0.000 1.095 67 S CA 1.224 59.274 58.200 -0.249 0.000 0.841 67 S CB 0.530 63.640 63.200 -0.151 0.000 0.890 67 S HN 1.898 nan 8.310 nan 0.000 0.446 68 G N 0.801 109.457 108.800 -0.240 0.000 2.732 68 G HA2 0.337 4.297 3.960 0.000 0.000 0.206 68 G HA3 0.337 4.297 3.960 0.000 0.000 0.206 68 G C 1.082 176.018 174.900 0.059 0.000 1.253 68 G CA 0.302 45.376 45.100 -0.044 0.000 0.796 68 G HN 0.376 nan 8.290 nan 0.000 0.616 69 Q N -0.443 119.340 119.800 -0.029 0.000 2.280 69 Q HA 0.197 4.538 4.340 0.000 0.000 0.244 69 Q C -0.369 175.671 176.000 0.066 0.000 0.847 69 Q CA 0.255 56.112 55.803 0.090 0.000 0.945 69 Q CB 1.520 30.284 28.738 0.044 0.000 1.115 69 Q HN 0.283 nan 8.270 nan 0.000 0.513 70 T N 1.248 115.686 114.554 -0.193 0.000 2.788 70 T HA 0.461 4.811 4.350 0.000 0.000 0.296 70 T C -1.210 173.263 174.700 -0.379 0.000 1.009 70 T CA -0.303 61.711 62.100 -0.145 0.000 0.949 70 T CB 0.280 69.095 68.868 -0.088 0.000 0.946 70 T HN -0.026 nan 8.240 nan 0.000 0.453 71 Y N 0.755 121.130 120.300 0.126 0.000 2.468 71 Y HA 0.664 5.214 4.550 0.000 0.000 0.342 71 Y C 0.516 176.634 175.900 0.364 0.000 1.021 71 Y CA -1.114 57.116 58.100 0.217 0.000 1.079 71 Y CB 2.035 40.616 38.460 0.203 0.000 1.226 71 Y HN 0.493 nan 8.280 nan 0.000 0.460 72 S N 2.485 118.460 115.700 0.458 0.000 2.547 72 S HA 0.523 4.993 4.470 0.000 0.000 0.281 72 S C -1.726 172.854 174.600 -0.033 0.000 1.118 72 S CA -0.659 57.677 58.200 0.226 0.000 0.947 72 S CB 1.789 65.025 63.200 0.061 0.000 1.053 72 S HN 0.528 nan 8.310 nan 0.000 0.482 73 L N 2.871 123.715 121.223 -0.632 0.000 2.282 73 L HA 0.701 5.041 4.340 0.000 0.000 0.288 73 L C -0.536 176.048 176.870 -0.476 0.000 1.033 73 L CA 0.475 54.777 54.840 -0.897 0.000 0.807 73 L CB 1.181 42.125 42.059 -1.858 0.000 1.209 73 L HN 0.633 nan 8.230 nan 0.000 0.423 74 T N 6.583 120.971 114.554 -0.277 0.000 2.807 74 T HA 0.593 4.943 4.350 0.000 0.000 0.279 74 T C -0.234 174.325 174.700 -0.235 0.000 0.993 74 T CA -0.162 61.803 62.100 -0.224 0.000 0.970 74 T CB 0.876 69.658 68.868 -0.144 0.000 0.950 74 T HN 0.449 nan 8.240 nan 0.000 0.441 75 I N 3.127 123.516 120.570 -0.302 0.000 2.354 75 I HA 0.190 4.360 4.170 0.000 0.000 0.286 75 I C 1.702 177.635 176.117 -0.306 0.000 1.007 75 I CA -0.595 60.450 61.300 -0.425 0.000 1.167 75 I CB 1.628 39.312 38.000 -0.525 0.000 1.320 75 I HN 0.759 nan 8.210 nan 0.000 0.458 76 S N 3.567 119.105 115.700 -0.270 0.000 2.359 76 S HA -0.147 4.323 4.470 0.000 0.000 0.223 76 S C 0.984 175.489 174.600 -0.159 0.000 1.039 76 S CA 0.976 59.070 58.200 -0.176 0.000 1.042 76 S CB -0.047 63.070 63.200 -0.137 0.000 0.915 76 S HN 0.601 nan 8.310 nan 0.000 0.439 77 S N 0.198 115.788 115.700 -0.183 0.000 2.673 77 S HA 0.456 4.926 4.470 0.000 0.000 0.256 77 S C -0.701 173.813 174.600 -0.143 0.000 1.141 77 S CA -0.778 57.343 58.200 -0.132 0.000 1.109 77 S CB 0.372 63.519 63.200 -0.087 0.000 1.101 77 S HN 0.490 nan 8.310 nan 0.000 0.471 78 L N 4.732 125.877 121.223 -0.130 0.000 2.601 78 L HA 0.162 4.502 4.340 0.000 0.000 0.277 78 L C 0.510 177.358 176.870 -0.037 0.000 1.219 78 L CA 0.729 55.508 54.840 -0.102 0.000 0.915 78 L CB 0.309 42.323 42.059 -0.075 0.000 1.160 78 L HN 0.687 nan 8.230 nan 0.000 0.494 79 E N 2.669 122.863 120.200 -0.009 0.000 2.281 79 E HA 0.038 4.388 4.350 0.000 0.000 0.262 79 E C -0.099 176.552 176.600 0.086 0.000 0.933 79 E CA -0.711 55.720 56.400 0.052 0.000 0.809 79 E CB 1.332 31.068 29.700 0.060 0.000 1.242 79 E HN 0.445 nan 8.360 nan 0.000 0.418 80 Y N 2.021 122.339 120.300 0.030 0.000 2.151 80 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 80 Y C 1.656 177.590 175.900 0.058 0.000 1.166 80 Y CA 2.269 60.390 58.100 0.034 0.000 1.163 80 Y CB 0.076 38.548 38.460 0.020 0.000 0.974 80 Y HN 0.608 nan 8.280 nan 0.000 0.511 81 E N -0.547 119.685 120.200 0.053 0.000 2.333 81 E HA -0.217 4.133 4.350 0.000 0.000 0.200 81 E C 1.297 177.902 176.600 0.008 0.000 1.010 81 E CA 1.149 57.564 56.400 0.026 0.000 0.841 81 E CB -0.174 29.590 29.700 0.108 0.000 0.757 81 E HN 0.583 nan 8.360 nan 0.000 0.508 82 D N 0.089 120.518 120.400 0.049 0.000 2.289 82 D HA -0.028 4.612 4.640 0.000 0.000 0.207 82 D C 0.613 176.993 176.300 0.134 0.000 0.966 82 D CA 0.415 54.526 54.000 0.186 0.000 0.868 82 D CB 0.054 41.013 40.800 0.265 0.000 0.943 82 D HN 0.102 nan 8.370 nan 0.000 0.514 83 M N 0.833 120.396 119.600 -0.061 0.000 2.248 83 M HA 0.321 4.801 4.480 0.000 0.000 0.343 83 M C 1.162 177.435 176.300 -0.047 0.000 1.243 83 M CA 0.853 56.115 55.300 -0.064 0.000 1.025 83 M CB 0.158 32.623 32.600 -0.225 0.000 1.759 83 M HN 0.160 nan 8.290 nan 0.000 0.452 84 G N 3.212 112.013 108.800 0.001 0.000 2.368 84 G HA2 0.329 4.289 3.960 0.000 0.000 0.269 84 G HA3 0.329 4.289 3.960 0.000 0.000 0.269 84 G C -1.687 173.186 174.900 -0.045 0.000 1.291 84 G CA -1.018 44.049 45.100 -0.056 0.000 0.903 84 G HN 0.579 nan 8.290 nan 0.000 0.483 85 I N 0.912 121.403 120.570 -0.130 0.000 2.389 85 I HA 0.407 4.577 4.170 0.000 0.000 0.288 85 I C -0.998 174.898 176.117 -0.367 0.000 0.999 85 I CA -0.668 60.509 61.300 -0.206 0.000 1.129 85 I CB 1.601 39.452 38.000 -0.249 0.000 1.288 85 I HN 0.367 nan 8.210 nan 0.000 0.444 86 Y N 5.647 125.748 120.300 -0.331 0.000 2.308 86 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 86 Y C -0.534 175.115 175.900 -0.418 0.000 1.111 86 Y CA -0.143 57.815 58.100 -0.237 0.000 1.179 86 Y CB 0.876 39.290 38.460 -0.077 0.000 1.201 86 Y HN 0.326 nan 8.280 nan 0.000 0.483 87 Y N 1.052 121.219 120.300 -0.222 0.000 2.512 87 Y HA 0.541 5.091 4.550 0.000 0.000 0.348 87 Y C -0.193 175.546 175.900 -0.268 0.000 0.990 87 Y CA -1.499 56.357 58.100 -0.406 0.000 1.033 87 Y CB 1.572 39.353 38.460 -1.133 0.000 1.259 87 Y HN 0.752 nan 8.280 nan 0.000 0.461 88 c N 3.456 122.059 118.600 0.005 0.000 2.391 88 c HA 0.866 5.436 4.570 0.000 0.000 0.339 88 c C -1.045 173.039 174.090 -0.009 0.000 1.205 88 c CA -0.924 55.185 56.329 -0.368 0.000 1.937 88 c CB 1.091 43.017 42.510 -0.973 0.000 2.341 88 c HN 0.877 nan 8.230 nan 0.000 0.516 89 L N 3.796 125.000 121.223 -0.032 0.000 2.406 89 L HA 0.546 4.886 4.340 0.000 0.000 0.272 89 L C -0.859 175.971 176.870 -0.068 0.000 0.980 89 L CA 0.007 54.849 54.840 0.002 0.000 0.831 89 L CB 1.857 44.026 42.059 0.183 0.000 1.253 89 L HN 1.149 nan 8.230 nan 0.000 0.406 90 Q N 4.706 124.420 119.800 -0.143 0.000 2.257 90 Q HA 0.433 4.773 4.340 0.000 0.000 0.255 90 Q C -1.168 174.824 176.000 -0.014 0.000 0.920 90 Q CA -0.216 55.519 55.803 -0.113 0.000 0.927 90 Q CB 1.331 29.972 28.738 -0.161 0.000 1.229 90 Q HN 0.547 nan 8.270 nan 0.000 0.433 91 Y N -0.188 120.032 120.300 -0.132 0.000 2.658 91 Y HA 0.444 4.994 4.550 0.000 0.000 0.273 91 Y C -0.226 175.552 175.900 -0.203 0.000 0.992 91 Y CA -1.154 56.861 58.100 -0.141 0.000 1.105 91 Y CB -0.009 38.389 38.460 -0.104 0.000 1.188 91 Y HN 0.731 nan 8.280 nan 0.000 0.616 92 D N 0.896 121.096 120.400 -0.335 0.000 2.271 92 D HA 0.023 4.663 4.640 0.000 0.000 0.206 92 D C -0.374 175.718 176.300 -0.347 0.000 0.967 92 D CA 1.069 54.878 54.000 -0.318 0.000 0.867 92 D CB 0.536 41.256 40.800 -0.133 0.000 0.960 92 D HN 0.535 nan 8.370 nan 0.000 0.509 93 D N -1.480 118.724 120.400 -0.327 0.000 2.886 93 D HA 0.167 4.807 4.640 0.000 0.000 0.216 93 D C -1.264 174.882 176.300 -0.257 0.000 1.256 93 D CA -0.658 53.120 54.000 -0.370 0.000 0.844 93 D CB 0.579 41.263 40.800 -0.193 0.000 1.669 93 D HN -0.245 nan 8.370 nan 0.000 0.513 94 F N 2.530 122.449 119.950 -0.052 0.000 2.410 94 F HA 0.392 4.919 4.527 0.000 0.000 0.334 94 F C -1.342 174.437 175.800 -0.035 0.000 1.134 94 F CA -1.866 56.107 58.000 -0.045 0.000 1.227 94 F CB -0.136 38.840 39.000 -0.039 0.000 1.194 94 F HN 0.143 nan 8.300 nan 0.000 0.571 95 P HA 0.168 nan 4.420 nan 0.000 0.275 95 P C -0.591 176.783 177.300 0.123 0.000 1.228 95 P CA -0.319 62.879 63.100 0.164 0.000 0.786 95 P CB 0.932 32.679 31.700 0.078 0.000 0.927 96 L N 2.343 123.638 121.223 0.120 0.000 2.490 96 L HA 0.145 4.485 4.340 0.000 0.000 0.274 96 L C 0.702 177.471 176.870 -0.169 0.000 1.201 96 L CA 0.713 55.534 54.840 -0.033 0.000 0.869 96 L CB -0.100 41.909 42.059 -0.085 0.000 1.123 96 L HN 0.467 nan 8.230 nan 0.000 0.484 97 T N 1.685 116.085 114.554 -0.257 0.000 2.876 97 T HA 0.627 4.977 4.350 0.000 0.000 0.289 97 T C -0.596 173.918 174.700 -0.310 0.000 1.014 97 T CA -0.589 61.401 62.100 -0.182 0.000 0.986 97 T CB 1.464 70.309 68.868 -0.038 0.000 1.021 97 T HN 0.088 nan 8.240 nan 0.000 0.458 98 F N 0.492 120.483 119.950 0.069 0.000 2.523 98 F HA 0.702 5.229 4.527 0.000 0.000 0.329 98 F C 1.157 177.010 175.800 0.089 0.000 1.061 98 F CA -0.879 57.176 58.000 0.093 0.000 0.967 98 F CB 1.165 40.230 39.000 0.109 0.000 1.218 98 F HN 0.797 nan 8.300 nan 0.000 0.480 99 G N -0.134 108.848 108.800 0.303 0.000 2.537 99 G HA2 0.430 4.390 3.960 0.000 0.000 0.273 99 G HA3 0.430 4.390 3.960 0.000 0.000 0.273 99 G C 0.645 175.717 174.900 0.286 0.000 1.189 99 G CA -0.209 45.023 45.100 0.221 0.000 0.881 99 G HN 0.907 nan 8.290 nan 0.000 0.535 100 A N -0.328 122.612 122.820 0.200 0.000 2.070 100 A HA 0.451 4.771 4.320 0.000 0.000 0.220 100 A C 1.652 179.341 177.584 0.175 0.000 1.159 100 A CA 1.771 53.918 52.037 0.184 0.000 0.656 100 A CB -0.966 18.098 19.000 0.107 0.000 0.800 100 A HN 2.630 nan 8.150 nan 0.000 0.453 101 G N -2.087 106.762 108.800 0.083 0.000 2.690 101 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 101 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 101 G C -0.172 174.617 174.900 -0.185 0.000 1.277 101 G CA 0.027 44.972 45.100 -0.260 0.000 0.799 101 G HN 1.722 nan 8.290 nan 0.000 0.613 102 T N -1.336 113.096 114.554 -0.204 0.000 2.824 102 T HA 0.721 5.071 4.350 0.000 0.000 0.282 102 T C -0.255 174.376 174.700 -0.115 0.000 0.993 102 T CA -0.664 61.373 62.100 -0.106 0.000 0.967 102 T CB 2.014 70.853 68.868 -0.048 0.000 0.960 102 T HN 0.665 nan 8.240 nan 0.000 0.441 103 K N 2.953 123.287 120.400 -0.110 0.000 2.253 103 K HA 0.521 4.841 4.320 0.000 0.000 0.277 103 K C -1.036 175.507 176.600 -0.096 0.000 1.053 103 K CA -0.719 55.507 56.287 -0.102 0.000 0.892 103 K CB 0.596 33.018 32.500 -0.130 0.000 1.102 103 K HN 0.465 nan 8.250 nan 0.000 0.469 104 L N 4.286 125.493 121.223 -0.028 0.000 2.295 104 L HA 0.333 4.673 4.340 0.000 0.000 0.285 104 L C -0.195 176.655 176.870 -0.033 0.000 1.035 104 L CA -0.051 54.768 54.840 -0.035 0.000 0.806 104 L CB 1.288 43.364 42.059 0.027 0.000 1.214 104 L HN 0.664 nan 8.230 nan 0.000 0.426 105 D N 3.821 124.188 120.400 -0.056 0.000 2.732 105 D HA 0.256 4.897 4.640 0.000 0.000 0.229 105 D C -0.868 175.492 176.300 0.100 0.000 1.152 105 D CA -0.595 53.425 54.000 0.032 0.000 0.854 105 D CB 1.606 42.454 40.800 0.081 0.000 1.590 105 D HN 0.287 nan 8.370 nan 0.000 0.468 106 L N 1.792 123.084 121.223 0.114 0.000 2.462 106 L HA 0.143 4.483 4.340 0.000 0.000 0.272 106 L C 1.115 178.053 176.870 0.112 0.000 1.166 106 L CA -0.018 54.882 54.840 0.100 0.000 0.880 106 L CB 0.580 42.686 42.059 0.077 0.000 1.142 106 L HN 0.358 nan 8.230 nan 0.000 0.473 107 K N 3.933 124.393 120.400 0.101 0.000 2.202 107 K HA 0.415 4.735 4.320 0.000 0.000 0.264 107 K C -0.365 176.121 176.600 -0.191 0.000 1.010 107 K CA -0.389 55.933 56.287 0.057 0.000 0.940 107 K CB 0.811 33.390 32.500 0.132 0.000 0.983 107 K HN 0.679 nan 8.250 nan 0.000 0.475 108 R N 0.750 121.002 120.500 -0.413 0.000 2.741 108 R HA 0.477 4.817 4.340 0.000 0.000 0.276 108 R C -1.750 174.392 176.300 -0.264 0.000 1.028 108 R CA -0.753 55.130 56.100 -0.362 0.000 0.865 108 R CB 0.311 30.338 30.300 -0.456 0.000 1.268 108 R HN 0.509 nan 8.270 nan 0.000 0.475 109 A N 0.933 123.689 122.820 -0.106 0.000 2.445 109 A HA 0.273 4.593 4.320 0.000 0.000 0.242 109 A C -0.571 177.083 177.584 0.117 0.000 1.075 109 A CA -0.053 51.994 52.037 0.016 0.000 0.777 109 A CB -0.158 18.853 19.000 0.020 0.000 1.013 109 A HN 0.651 nan 8.150 nan 0.000 0.493 110 D N 0.607 121.133 120.400 0.210 0.000 2.488 110 D HA 0.390 5.030 4.640 0.000 0.000 0.238 110 D C 0.119 176.565 176.300 0.244 0.000 1.138 110 D CA 1.515 55.707 54.000 0.321 0.000 0.873 110 D CB 0.783 41.740 40.800 0.261 0.000 1.183 110 D HN 0.720 nan 8.370 nan 0.000 0.458 111 A N 1.504 124.498 122.820 0.290 0.000 2.381 111 A HA 0.666 4.986 4.320 0.000 0.000 0.299 111 A C -0.112 177.518 177.584 0.076 0.000 1.049 111 A CA -0.679 51.462 52.037 0.173 0.000 0.715 111 A CB 1.371 20.474 19.000 0.171 0.000 1.222 111 A HN 0.556 nan 8.150 nan 0.000 0.428 112 A N 3.888 126.714 122.820 0.010 0.000 2.346 112 A HA 0.726 5.046 4.320 0.000 0.000 0.252 112 A C -2.172 175.391 177.584 -0.036 0.000 1.089 112 A CA -1.086 50.886 52.037 -0.109 0.000 0.797 112 A CB -0.274 18.704 19.000 -0.038 0.000 1.047 112 A HN 0.624 nan 8.150 nan 0.000 0.494 113 P HA 0.290 nan 4.420 nan 0.000 0.278 113 P C -0.697 176.626 177.300 0.039 0.000 1.258 113 P CA -0.187 62.936 63.100 0.038 0.000 0.811 113 P CB 0.978 32.568 31.700 -0.184 0.000 1.063 114 T N 1.021 115.632 114.554 0.095 0.000 2.853 114 T HA 0.293 4.643 4.350 0.000 0.000 0.317 114 T C 0.083 174.839 174.700 0.093 0.000 1.059 114 T CA -0.289 61.857 62.100 0.076 0.000 0.954 114 T CB -0.050 68.868 68.868 0.084 0.000 0.994 114 T HN 0.065 nan 8.240 nan 0.000 0.479 115 V N 3.608 123.554 119.914 0.054 0.000 2.546 115 V HA 0.572 4.692 4.120 0.000 0.000 0.284 115 V C 0.225 176.368 176.094 0.081 0.000 1.050 115 V CA -0.521 61.814 62.300 0.058 0.000 0.981 115 V CB 1.486 33.300 31.823 -0.016 0.000 0.990 115 V HN 0.902 nan 8.190 nan 0.000 0.474 116 S N 4.849 120.641 115.700 0.152 0.000 2.668 116 S HA 0.578 5.048 4.470 0.000 0.000 0.277 116 S C -0.660 174.013 174.600 0.123 0.000 1.170 116 S CA -0.380 57.895 58.200 0.125 0.000 0.994 116 S CB 1.686 65.080 63.200 0.322 0.000 1.051 116 S HN 0.696 nan 8.310 nan 0.000 0.484 117 I N 2.864 123.372 120.570 -0.103 0.000 2.437 117 I HA 0.655 4.825 4.170 0.000 0.000 0.298 117 I C -1.764 174.162 176.117 -0.317 0.000 0.984 117 I CA -0.922 60.375 61.300 -0.005 0.000 1.214 117 I CB 0.639 38.707 38.000 0.113 0.000 1.365 117 I HN 0.532 nan 8.210 nan 0.000 0.469 118 F N 7.076 126.971 119.950 -0.092 0.000 2.496 118 F HA 0.530 5.057 4.527 0.000 0.000 0.341 118 F C -2.293 173.347 175.800 -0.267 0.000 1.134 118 F CA -2.393 55.489 58.000 -0.196 0.000 0.968 118 F CB 1.056 39.966 39.000 -0.150 0.000 1.205 118 F HN 0.270 nan 8.300 nan 0.000 0.436 119 P HA 0.189 nan 4.420 nan 0.000 0.272 119 P C -2.484 174.700 177.300 -0.193 0.000 1.240 119 P CA -0.992 61.859 63.100 -0.416 0.000 0.791 119 P CB 0.145 31.435 31.700 -0.683 0.000 0.978 120 P HA 0.010 nan 4.420 nan 0.000 0.267 120 P C -0.233 176.999 177.300 -0.113 0.000 1.200 120 P CA 0.189 63.147 63.100 -0.238 0.000 0.772 120 P CB 0.152 31.597 31.700 -0.425 0.000 0.855 121 S N 0.525 116.177 115.700 -0.079 0.000 2.584 121 S HA 0.151 4.621 4.470 0.000 0.000 0.273 121 S C 1.129 175.714 174.600 -0.025 0.000 1.311 121 S CA -0.323 57.855 58.200 -0.036 0.000 1.034 121 S CB 0.655 63.839 63.200 -0.026 0.000 0.939 121 S HN 0.295 nan 8.310 nan 0.000 0.513 122 S N 1.506 117.203 115.700 -0.005 0.000 2.442 122 S HA -0.097 4.373 4.470 0.000 0.000 0.236 122 S C 1.641 176.242 174.600 0.002 0.000 1.007 122 S CA 1.239 59.443 58.200 0.007 0.000 0.965 122 S CB -0.408 62.800 63.200 0.014 0.000 0.773 122 S HN 0.845 nan 8.310 nan 0.000 0.504 123 E N 1.007 121.204 120.200 -0.005 0.000 2.072 123 E HA -0.188 4.162 4.350 0.000 0.000 0.191 123 E C 2.280 178.873 176.600 -0.013 0.000 0.985 123 E CA 0.893 57.289 56.400 -0.006 0.000 0.801 123 E CB -0.133 29.563 29.700 -0.008 0.000 0.750 123 E HN 0.548 nan 8.360 nan 0.000 0.452 124 Q N 0.966 120.751 119.800 -0.025 0.000 2.046 124 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 124 Q C 2.320 178.302 176.000 -0.029 0.000 0.975 124 Q CA 0.935 56.717 55.803 -0.036 0.000 0.836 124 Q CB -0.030 28.671 28.738 -0.061 0.000 0.896 124 Q HN 0.271 nan 8.270 nan 0.000 0.428 125 L N 0.398 121.606 121.223 -0.025 0.000 2.081 125 L HA -0.158 4.182 4.340 0.000 0.000 0.212 125 L C 1.416 178.296 176.870 0.016 0.000 1.080 125 L CA 1.329 56.170 54.840 0.002 0.000 0.754 125 L CB -0.303 41.776 42.059 0.033 0.000 0.893 125 L HN 0.231 nan 8.230 nan 0.000 0.433 126 T N -1.215 113.345 114.554 0.010 0.000 3.535 126 T HA 0.087 4.437 4.350 0.000 0.000 0.238 126 T C 1.058 175.761 174.700 0.005 0.000 0.909 126 T CA 0.208 62.315 62.100 0.012 0.000 0.928 126 T CB 0.058 68.932 68.868 0.011 0.000 1.134 126 T HN 0.166 nan 8.240 nan 0.000 0.627 127 S N -0.516 115.185 115.700 0.003 0.000 2.700 127 S HA 0.421 4.891 4.470 0.000 0.000 0.272 127 S C 1.659 176.258 174.600 -0.000 0.000 1.052 127 S CA 0.121 58.320 58.200 -0.002 0.000 1.317 127 S CB 0.857 64.051 63.200 -0.009 0.000 1.212 127 S HN 0.627 nan 8.310 nan 0.000 0.675 128 G N 1.267 110.070 108.800 0.005 0.000 2.313 128 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 128 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 128 G C 0.384 175.287 174.900 0.005 0.000 1.023 128 G CA -0.162 44.944 45.100 0.010 0.000 0.626 128 G HN 0.849 nan 8.290 nan 0.000 0.503 129 G N -0.216 108.575 108.800 -0.014 0.000 2.502 129 G HA2 0.777 4.737 3.960 0.000 0.000 0.305 129 G HA3 0.777 4.737 3.960 0.000 0.000 0.305 129 G C -0.182 174.676 174.900 -0.070 0.000 1.190 129 G CA 0.228 45.307 45.100 -0.034 0.000 0.933 129 G HN 1.715 nan 8.290 nan 0.000 0.503 130 A N 0.284 123.033 122.820 -0.117 0.000 2.611 130 A HA 0.635 4.955 4.320 0.000 0.000 0.282 130 A C -0.376 177.035 177.584 -0.289 0.000 1.114 130 A CA -0.451 51.432 52.037 -0.257 0.000 0.800 130 A CB 0.986 19.793 19.000 -0.322 0.000 1.325 130 A HN 0.711 nan 8.150 nan 0.000 0.411 131 S N 1.078 116.614 115.700 -0.272 0.000 2.433 131 S HA 0.515 4.985 4.470 0.000 0.000 0.310 131 S C -0.129 174.316 174.600 -0.257 0.000 1.097 131 S CA -0.503 57.551 58.200 -0.244 0.000 1.103 131 S CB 1.456 64.552 63.200 -0.173 0.000 0.992 131 S HN 0.666 nan 8.310 nan 0.000 0.469 132 V N 4.549 124.300 119.914 -0.272 0.000 2.304 132 V HA 0.269 4.389 4.120 0.000 0.000 0.269 132 V C 0.171 176.259 176.094 -0.010 0.000 1.036 132 V CA -0.590 61.641 62.300 -0.115 0.000 0.840 132 V CB 0.588 32.386 31.823 -0.042 0.000 1.036 132 V HN 0.665 nan 8.190 nan 0.000 0.466 133 V N 3.506 123.449 119.914 0.048 0.000 2.785 133 V HA 0.399 4.519 4.120 0.000 0.000 0.300 133 V C 0.202 176.387 176.094 0.153 0.000 1.062 133 V CA -0.299 61.988 62.300 -0.022 0.000 1.029 133 V CB 1.687 33.304 31.823 -0.343 0.000 1.024 133 V HN 0.959 nan 8.190 nan 0.000 0.477 134 c N 5.349 123.945 118.600 -0.007 0.000 2.982 134 c HA 0.515 5.085 4.570 0.000 0.000 0.372 134 c C -0.795 173.244 174.090 -0.086 0.000 1.061 134 c CA -0.949 55.391 56.329 0.018 0.000 1.309 134 c CB -0.773 41.739 42.510 0.003 0.000 1.766 134 c HN 0.635 nan 8.230 nan 0.000 0.504 135 F N 5.240 125.293 119.950 0.171 0.000 2.412 135 F HA 0.604 5.132 4.527 0.000 0.000 0.348 135 F C 0.231 176.070 175.800 0.065 0.000 1.102 135 F CA -0.667 57.386 58.000 0.089 0.000 1.196 135 F CB 0.789 39.843 39.000 0.089 0.000 1.144 135 F HN 0.261 nan 8.300 nan 0.000 0.541 136 L N 4.011 125.378 121.223 0.241 0.000 2.384 136 L HA 0.339 4.679 4.340 0.000 0.000 0.261 136 L C -0.480 176.583 176.870 0.322 0.000 1.024 136 L CA -0.306 54.612 54.840 0.131 0.000 0.899 136 L CB 0.432 42.432 42.059 -0.098 0.000 1.243 136 L HN 0.532 nan 8.230 nan 0.000 0.449 137 N N 1.973 120.843 118.700 0.284 0.000 2.487 137 N HA 0.361 5.101 4.740 0.000 0.000 0.292 137 N C -0.474 175.212 175.510 0.293 0.000 1.108 137 N CA -0.905 52.304 53.050 0.265 0.000 0.956 137 N CB 0.622 39.183 38.487 0.122 0.000 1.176 137 N HN 0.448 nan 8.380 nan 0.000 0.484 138 N N 0.533 119.340 118.700 0.178 0.000 2.642 138 N HA -0.201 4.539 4.740 0.000 0.000 0.269 138 N C -1.540 174.079 175.510 0.181 0.000 1.073 138 N CA 0.756 53.861 53.050 0.091 0.000 0.748 138 N CB -1.289 37.235 38.487 0.062 0.000 0.894 138 N HN 0.388 nan 8.380 nan 0.000 0.548 139 F N -1.816 118.220 119.950 0.143 0.000 2.618 139 F HA 0.867 5.394 4.527 0.000 0.000 0.332 139 F C -0.363 175.661 175.800 0.374 0.000 1.061 139 F CA -1.590 56.485 58.000 0.126 0.000 0.974 139 F CB 1.313 40.270 39.000 -0.072 0.000 1.310 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 0.691 121.238 120.300 0.413 0.000 2.480 140 Y HA 0.539 5.089 4.550 0.000 0.000 0.329 140 Y C -3.101 173.154 175.900 0.593 0.000 1.127 140 Y CA -2.271 56.112 58.100 0.471 0.000 1.037 140 Y CB 2.477 41.111 38.460 0.290 0.000 1.320 140 Y HN 0.407 nan 8.280 nan 0.000 0.446 141 P HA 0.153 nan 4.420 nan 0.000 0.275 141 P C 0.046 177.364 177.300 0.030 0.000 1.266 141 P CA -0.295 62.517 63.100 -0.480 0.000 0.793 141 P CB 0.784 32.310 31.700 -0.290 0.000 1.074 142 K N -0.044 120.146 120.400 -0.349 0.000 2.519 142 K HA -0.135 4.185 4.320 0.000 0.000 0.196 142 K C 0.005 176.659 176.600 0.090 0.000 1.041 142 K CA 1.017 57.003 56.287 -0.501 0.000 0.954 142 K CB -0.102 31.595 32.500 -1.339 0.000 0.774 142 K HN 0.318 nan 8.250 nan 0.000 0.480 143 E N 1.368 121.601 120.200 0.055 0.000 2.129 143 E HA 0.223 4.573 4.350 0.000 0.000 0.283 143 E C -0.984 175.685 176.600 0.114 0.000 1.080 143 E CA 0.070 56.500 56.400 0.050 0.000 0.867 143 E CB 0.442 30.098 29.700 -0.072 0.000 1.056 143 E HN 0.280 nan 8.360 nan 0.000 0.404 144 I N 2.987 123.696 120.570 0.231 0.000 2.841 144 I HA 0.337 4.507 4.170 0.000 0.000 0.298 144 I C -1.462 174.750 176.117 0.158 0.000 1.304 144 I CA -0.691 60.696 61.300 0.145 0.000 1.019 144 I CB 1.842 39.818 38.000 -0.041 0.000 1.282 144 I HN 0.387 nan 8.210 nan 0.000 0.432 145 N N 5.726 124.465 118.700 0.064 0.000 2.342 145 N HA 0.521 5.261 4.740 0.000 0.000 0.293 145 N C -2.027 173.486 175.510 0.005 0.000 1.026 145 N CA -0.438 52.653 53.050 0.068 0.000 0.857 145 N CB 2.523 41.037 38.487 0.044 0.000 1.256 145 N HN 0.385 nan 8.380 nan 0.000 0.484 146 V N 3.365 123.291 119.914 0.020 0.000 2.459 146 V HA 0.520 4.640 4.120 0.000 0.000 0.295 146 V C -0.920 175.164 176.094 -0.017 0.000 1.029 146 V CA -0.445 61.822 62.300 -0.055 0.000 0.874 146 V CB 1.425 33.212 31.823 -0.061 0.000 0.985 146 V HN 0.753 nan 8.190 nan 0.000 0.438 147 K N 5.540 125.872 120.400 -0.113 0.000 2.427 147 K HA 0.527 4.847 4.320 0.000 0.000 0.252 147 K C -1.904 174.609 176.600 -0.146 0.000 0.931 147 K CA -0.645 55.623 56.287 -0.032 0.000 0.793 147 K CB 1.646 34.138 32.500 -0.014 0.000 1.211 147 K HN 0.675 nan 8.250 nan 0.000 0.426 148 W N 2.481 123.781 121.300 0.000 0.000 2.578 148 W HA 0.503 5.163 4.660 0.000 0.000 0.346 148 W C -0.577 175.923 176.519 -0.032 0.000 1.075 148 W CA -0.500 56.844 57.345 -0.001 0.000 1.233 148 W CB 1.685 31.156 29.460 0.019 0.000 1.358 148 W HN 0.303 nan 8.180 nan 0.000 0.574 149 K N 2.837 123.348 120.400 0.185 0.000 2.652 149 K HA 0.371 4.691 4.320 0.000 0.000 0.249 149 K C -1.372 175.186 176.600 -0.071 0.000 0.986 149 K CA -0.786 55.518 56.287 0.028 0.000 0.867 149 K CB 1.760 34.246 32.500 -0.023 0.000 1.201 149 K HN 0.190 nan 8.250 nan 0.000 0.450 150 I N 2.441 122.889 120.570 -0.202 0.000 2.499 150 I HA 0.043 4.213 4.170 0.000 0.000 0.296 150 I C 0.464 176.348 176.117 -0.389 0.000 0.992 150 I CA 0.093 61.094 61.300 -0.498 0.000 1.297 150 I CB 0.881 38.443 38.000 -0.729 0.000 1.410 150 I HN 0.604 nan 8.210 nan 0.000 0.507 151 D N 5.431 125.600 120.400 -0.385 0.000 2.764 151 D HA -0.252 4.388 4.640 0.000 0.000 0.225 151 D C 1.238 177.457 176.300 -0.135 0.000 1.190 151 D CA 1.413 55.292 54.000 -0.201 0.000 0.612 151 D CB -0.755 39.980 40.800 -0.107 0.000 1.024 151 D HN 1.085 nan 8.370 nan 0.000 0.411 152 G N -1.188 107.535 108.800 -0.128 0.000 2.268 152 G HA2 -0.300 3.660 3.960 0.000 0.000 0.240 152 G HA3 -0.300 3.660 3.960 0.000 0.000 0.240 152 G C 0.368 175.226 174.900 -0.071 0.000 1.010 152 G CA 0.629 45.679 45.100 -0.083 0.000 0.618 152 G HN 1.082 nan 8.290 nan 0.000 0.516 153 S N 0.028 115.675 115.700 -0.089 0.000 2.593 153 S HA 0.687 5.157 4.470 0.000 0.000 0.297 153 S C -0.173 174.392 174.600 -0.059 0.000 1.112 153 S CA 0.234 58.396 58.200 -0.064 0.000 1.043 153 S CB 2.626 65.789 63.200 -0.060 0.000 1.054 153 S HN 0.821 nan 8.310 nan 0.000 0.516 154 E N 0.537 120.723 120.200 -0.024 0.000 2.398 154 E HA 0.233 4.583 4.350 0.000 0.000 0.263 154 E C -0.327 176.277 176.600 0.007 0.000 1.046 154 E CA -0.411 55.995 56.400 0.009 0.000 0.908 154 E CB 0.547 30.260 29.700 0.023 0.000 0.963 154 E HN 0.555 nan 8.360 nan 0.000 0.431 155 R N 2.462 122.992 120.500 0.051 0.000 2.562 155 R HA 0.177 4.517 4.340 0.000 0.000 0.298 155 R C -0.153 176.183 176.300 0.059 0.000 0.961 155 R CA -0.237 55.882 56.100 0.031 0.000 0.881 155 R CB 1.422 31.738 30.300 0.026 0.000 1.159 155 R HN 0.677 nan 8.270 nan 0.000 0.450 156 Q N 1.571 121.389 119.800 0.030 0.000 2.389 156 Q HA 0.322 4.662 4.340 0.000 0.000 0.201 156 Q C -0.199 175.813 176.000 0.022 0.000 0.956 156 Q CA 0.757 56.584 55.803 0.040 0.000 0.871 156 Q CB 0.317 29.074 28.738 0.031 0.000 0.990 156 Q HN 0.680 nan 8.270 nan 0.000 0.554 157 N N -1.448 117.252 118.700 0.001 0.000 2.495 157 N HA 0.362 5.102 4.740 0.000 0.000 0.280 157 N C -0.080 175.401 175.510 -0.048 0.000 1.168 157 N CA 0.576 53.619 53.050 -0.012 0.000 0.978 157 N CB 0.970 39.455 38.487 -0.004 0.000 1.191 157 N HN 0.386 nan 8.380 nan 0.000 0.497 158 G N -0.052 108.713 108.800 -0.060 0.000 2.218 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 158 G C -0.232 174.575 174.900 -0.156 0.000 0.994 158 G CA -0.262 44.777 45.100 -0.103 0.000 0.637 158 G HN 0.483 nan 8.290 nan 0.000 0.505 159 V N 1.548 121.386 119.914 -0.128 0.000 2.546 159 V HA 0.757 4.877 4.120 0.000 0.000 0.284 159 V C -0.020 176.063 176.094 -0.020 0.000 1.050 159 V CA -0.387 61.844 62.300 -0.115 0.000 0.981 159 V CB 1.605 33.413 31.823 -0.026 0.000 0.990 159 V HN 0.279 nan 8.190 nan 0.000 0.474 160 L N 4.712 125.932 121.223 -0.005 0.000 2.482 160 L HA 0.570 4.910 4.340 0.000 0.000 0.269 160 L C -0.726 176.177 176.870 0.055 0.000 0.967 160 L CA -0.241 54.621 54.840 0.036 0.000 0.851 160 L CB 1.912 43.978 42.059 0.012 0.000 1.242 160 L HN 0.615 nan 8.230 nan 0.000 0.404 161 D N 1.401 121.858 120.400 0.094 0.000 2.228 161 D HA 0.618 5.258 4.640 0.000 0.000 0.247 161 D C -0.630 175.732 176.300 0.102 0.000 0.995 161 D CA -0.213 53.799 54.000 0.020 0.000 0.903 161 D CB 2.435 43.187 40.800 -0.080 0.000 1.205 161 D HN 0.264 nan 8.370 nan 0.000 0.459 162 S N 0.944 116.638 115.700 -0.010 0.000 2.720 162 S HA 0.332 4.802 4.470 0.000 0.000 0.278 162 S C -1.447 173.227 174.600 0.124 0.000 1.172 162 S CA -0.810 57.490 58.200 0.166 0.000 1.019 162 S CB 0.585 63.859 63.200 0.124 0.000 1.049 162 S HN 0.336 nan 8.310 nan 0.000 0.483 163 W N 3.665 125.044 121.300 0.133 0.000 2.438 163 W HA 0.350 5.010 4.660 0.000 0.000 0.324 163 W C 0.915 177.514 176.519 0.134 0.000 1.119 163 W CA -0.685 56.753 57.345 0.156 0.000 1.221 163 W CB 1.858 31.401 29.460 0.138 0.000 1.253 163 W HN 0.745 nan 8.180 nan 0.000 0.555 164 T N -0.717 114.041 114.554 0.341 0.000 2.849 164 T HA 0.361 4.712 4.350 0.000 0.000 0.276 164 T C -0.329 174.541 174.700 0.283 0.000 0.971 164 T CA -0.599 61.638 62.100 0.229 0.000 0.949 164 T CB 1.877 70.824 68.868 0.133 0.000 1.093 164 T HN 0.200 nan 8.240 nan 0.000 0.545 165 E N 0.089 120.400 120.200 0.184 0.000 2.250 165 E HA 0.273 4.623 4.350 0.000 0.000 0.269 165 E C -0.250 176.369 176.600 0.032 0.000 1.018 165 E CA -0.612 55.899 56.400 0.186 0.000 0.873 165 E CB 1.010 30.778 29.700 0.113 0.000 1.134 165 E HN 0.684 nan 8.360 nan 0.000 0.403 166 Q N 1.437 121.154 119.800 -0.139 0.000 2.304 166 Q HA -0.129 4.211 4.340 0.000 0.000 0.315 166 Q C -0.716 175.139 176.000 -0.241 0.000 1.075 166 Q CA 0.393 55.822 55.803 -0.624 0.000 0.988 166 Q CB 0.366 28.781 28.738 -0.539 0.000 1.146 166 Q HN 0.480 nan 8.270 nan 0.000 0.383 167 D N 1.060 121.316 120.400 -0.241 0.000 2.414 167 D HA -0.016 4.624 4.640 0.000 0.000 0.242 167 D C 0.856 177.127 176.300 -0.047 0.000 1.129 167 D CA 0.583 54.519 54.000 -0.106 0.000 0.885 167 D CB 0.894 41.630 40.800 -0.107 0.000 1.198 167 D HN 0.603 nan 8.370 nan 0.000 0.437 168 S N 2.450 118.151 115.700 0.002 0.000 2.461 168 S HA -0.080 4.390 4.470 0.000 0.000 0.228 168 S C 1.285 175.837 174.600 -0.080 0.000 1.005 168 S CA 0.607 58.824 58.200 0.028 0.000 0.942 168 S CB 0.029 63.240 63.200 0.019 0.000 0.776 168 S HN 0.461 nan 8.310 nan 0.000 0.514 169 K N 1.206 121.560 120.400 -0.076 0.000 2.190 169 K HA 0.085 4.405 4.320 0.000 0.000 0.202 169 K C 1.238 177.793 176.600 -0.074 0.000 1.045 169 K CA 1.170 57.406 56.287 -0.086 0.000 0.976 169 K CB -0.047 32.410 32.500 -0.072 0.000 0.849 169 K HN 0.567 nan 8.250 nan 0.000 0.468 170 D N -1.203 119.154 120.400 -0.071 0.000 2.407 170 D HA 0.077 4.717 4.640 0.000 0.000 0.208 170 D C -0.144 176.100 176.300 -0.095 0.000 1.083 170 D CA -0.111 53.846 54.000 -0.072 0.000 0.844 170 D CB 0.657 41.425 40.800 -0.055 0.000 0.967 170 D HN -0.134 nan 8.370 nan 0.000 0.506 171 S N -0.798 114.838 115.700 -0.107 0.000 3.672 171 S HA -0.165 4.305 4.470 0.000 0.000 0.319 171 S C 0.417 174.928 174.600 -0.147 0.000 1.151 171 S CA 0.940 59.056 58.200 -0.140 0.000 0.911 171 S CB -2.530 60.576 63.200 -0.155 0.000 0.939 171 S HN 0.843 nan 8.310 nan 0.000 0.524 172 T N -1.590 112.862 114.554 -0.170 0.000 2.919 172 T HA 0.822 5.172 4.350 0.000 0.000 0.282 172 T C -0.427 174.024 174.700 -0.416 0.000 1.020 172 T CA -0.690 61.339 62.100 -0.118 0.000 0.994 172 T CB 1.223 70.065 68.868 -0.044 0.000 1.180 172 T HN 0.155 nan 8.240 nan 0.000 0.566 173 Y N -0.944 119.139 120.300 -0.362 0.000 2.602 173 Y HA 0.709 5.259 4.550 0.000 0.000 0.342 173 Y C 0.291 175.773 175.900 -0.696 0.000 1.029 173 Y CA -0.944 56.884 58.100 -0.454 0.000 1.080 173 Y CB 2.610 40.812 38.460 -0.429 0.000 1.284 173 Y HN 0.783 nan 8.280 nan 0.000 0.485 174 S N 1.851 117.505 115.700 -0.078 0.000 2.549 174 S HA 0.798 5.268 4.470 0.000 0.000 0.280 174 S C -1.180 173.550 174.600 0.217 0.000 1.109 174 S CA -0.913 57.367 58.200 0.133 0.000 0.905 174 S CB 1.760 65.007 63.200 0.078 0.000 1.081 174 S HN 0.615 nan 8.310 nan 0.000 0.477 175 M N 0.366 120.111 119.600 0.241 0.000 2.531 175 M HA 0.803 5.283 4.480 0.000 0.000 0.286 175 M C -1.046 175.264 176.300 0.016 0.000 1.232 175 M CA -0.486 54.764 55.300 -0.084 0.000 0.877 175 M CB 2.218 34.457 32.600 -0.602 0.000 1.726 175 M HN 0.414 nan 8.290 nan 0.000 0.463 176 S N 1.405 117.089 115.700 -0.026 0.000 2.552 176 S HA 0.696 5.166 4.470 0.000 0.000 0.314 176 S C -1.300 173.291 174.600 -0.016 0.000 1.099 176 S CA -0.471 57.787 58.200 0.097 0.000 1.070 176 S CB 1.462 64.797 63.200 0.225 0.000 0.998 176 S HN 0.840 nan 8.310 nan 0.000 0.474 177 S N 3.450 119.165 115.700 0.025 0.000 2.456 177 S HA 0.623 5.093 4.470 0.000 0.000 0.316 177 S C -0.812 173.892 174.600 0.174 0.000 1.089 177 S CA -0.401 57.886 58.200 0.144 0.000 1.101 177 S CB 0.776 64.167 63.200 0.318 0.000 0.995 177 S HN 0.766 nan 8.310 nan 0.000 0.468 178 T N 5.745 120.319 114.554 0.033 0.000 2.893 178 T HA 0.305 4.655 4.350 0.000 0.000 0.324 178 T C -0.607 173.929 174.700 -0.274 0.000 1.082 178 T CA -0.400 61.637 62.100 -0.104 0.000 0.983 178 T CB 0.547 69.359 68.868 -0.093 0.000 1.005 178 T HN 0.534 nan 8.240 nan 0.000 0.475 179 L N 4.509 125.361 121.223 -0.618 0.000 2.295 179 L HA 0.473 4.813 4.340 0.000 0.000 0.288 179 L C -0.094 176.512 176.870 -0.441 0.000 1.079 179 L CA 0.334 54.709 54.840 -0.775 0.000 0.830 179 L CB 0.078 41.187 42.059 -1.583 0.000 1.200 179 L HN 0.432 nan 8.230 nan 0.000 0.438 180 T N 6.579 120.971 114.554 -0.269 0.000 2.837 180 T HA 0.686 5.036 4.350 0.000 0.000 0.285 180 T C 0.047 174.676 174.700 -0.117 0.000 0.984 180 T CA -0.315 61.678 62.100 -0.177 0.000 1.049 180 T CB 0.983 69.778 68.868 -0.123 0.000 0.947 180 T HN 0.540 nan 8.240 nan 0.000 0.472 181 L N 1.172 122.345 121.223 -0.085 0.000 2.309 181 L HA 0.698 5.038 4.340 0.000 0.000 0.240 181 L C 0.247 177.118 176.870 0.000 0.000 1.136 181 L CA -1.448 53.386 54.840 -0.010 0.000 0.985 181 L CB 1.408 43.511 42.059 0.073 0.000 1.572 181 L HN 0.604 nan 8.230 nan 0.000 0.426 182 T N -3.397 111.188 114.554 0.051 0.000 2.925 182 T HA 0.259 4.609 4.350 0.000 0.000 0.285 182 T C 0.553 175.311 174.700 0.096 0.000 1.021 182 T CA -0.718 61.412 62.100 0.049 0.000 1.042 182 T CB 2.304 71.201 68.868 0.049 0.000 1.037 182 T HN 0.711 nan 8.240 nan 0.000 0.481 183 K N 0.840 121.287 120.400 0.078 0.000 2.044 183 K HA -0.214 4.106 4.320 0.000 0.000 0.210 183 K C 1.163 177.854 176.600 0.151 0.000 1.049 183 K CA 2.051 58.415 56.287 0.129 0.000 0.927 183 K CB -0.360 32.189 32.500 0.081 0.000 0.713 183 K HN 0.621 nan 8.250 nan 0.000 0.443 184 D N 0.200 120.656 120.400 0.093 0.000 2.309 184 D HA -0.149 4.491 4.640 0.000 0.000 0.212 184 D C 1.629 177.975 176.300 0.076 0.000 0.968 184 D CA 1.061 55.102 54.000 0.068 0.000 0.882 184 D CB 0.176 41.000 40.800 0.041 0.000 0.918 184 D HN 0.581 nan 8.370 nan 0.000 0.503 185 E N -0.948 119.329 120.200 0.127 0.000 2.307 185 E HA -0.121 4.229 4.350 0.000 0.000 0.195 185 E C 1.800 178.572 176.600 0.287 0.000 0.975 185 E CA -0.132 56.364 56.400 0.161 0.000 0.878 185 E CB -0.052 29.749 29.700 0.168 0.000 0.845 185 E HN 0.127 nan 8.360 nan 0.000 0.488 186 Y N 2.082 122.480 120.300 0.163 0.000 2.242 186 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 186 Y C 1.224 177.259 175.900 0.226 0.000 1.137 186 Y CA 1.757 59.995 58.100 0.231 0.000 1.181 186 Y CB 0.174 38.672 38.460 0.062 0.000 0.989 186 Y HN 0.060 nan 8.280 nan 0.000 0.527 187 E N -0.112 120.101 120.200 0.022 0.000 2.494 187 E HA 0.007 4.357 4.350 0.000 0.000 0.193 187 E C 1.286 177.819 176.600 -0.111 0.000 1.074 187 E CA 0.020 56.359 56.400 -0.102 0.000 0.867 187 E CB 0.030 29.716 29.700 -0.024 0.000 0.924 187 E HN 0.495 nan 8.360 nan 0.000 0.502 188 R N 0.523 120.933 120.500 -0.150 0.000 2.393 188 R HA 0.156 4.496 4.340 0.000 0.000 0.244 188 R C 0.136 176.044 176.300 -0.654 0.000 0.920 188 R CA 0.230 56.115 56.100 -0.359 0.000 1.076 188 R CB 0.378 30.425 30.300 -0.420 0.000 1.119 188 R HN 0.141 nan 8.270 nan 0.000 0.524 189 H N -1.668 117.373 119.070 -0.048 0.000 2.985 189 H HA 0.175 4.731 4.556 0.000 0.000 0.360 189 H C -0.177 175.099 175.328 -0.087 0.000 1.221 189 H CA -0.748 55.238 56.048 -0.103 0.000 1.121 189 H CB 1.995 31.631 29.762 -0.211 0.000 1.854 189 H HN -0.156 nan 8.280 nan 0.000 0.551 190 N N 0.020 118.727 118.700 0.011 0.000 2.724 190 N HA -0.064 4.676 4.740 0.000 0.000 0.226 190 N C -0.249 175.244 175.510 -0.028 0.000 1.030 190 N CA 0.499 53.546 53.050 -0.004 0.000 1.038 190 N CB 0.502 38.977 38.487 -0.020 0.000 1.475 190 N HN 0.443 nan 8.380 nan 0.000 0.472 191 S N 0.358 115.979 115.700 -0.132 0.000 2.399 191 S HA 0.336 4.806 4.470 0.000 0.000 0.301 191 S C -1.135 173.286 174.600 -0.300 0.000 1.093 191 S CA -0.647 57.450 58.200 -0.172 0.000 1.077 191 S CB -0.361 62.770 63.200 -0.115 0.000 0.980 191 S HN 0.185 nan 8.310 nan 0.000 0.494 192 Y N 2.013 122.062 120.300 -0.417 0.000 2.341 192 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 192 Y C 0.996 176.789 175.900 -0.178 0.000 0.997 192 Y CA -0.424 57.512 58.100 -0.274 0.000 1.149 192 Y CB 1.448 39.697 38.460 -0.351 0.000 1.171 192 Y HN 0.574 nan 8.280 nan 0.000 0.494 193 T N 2.734 117.328 114.554 0.067 0.000 2.912 193 T HA 0.400 4.750 4.350 0.000 0.000 0.288 193 T C -1.212 173.411 174.700 -0.129 0.000 1.030 193 T CA -0.591 61.506 62.100 -0.004 0.000 1.020 193 T CB 1.288 70.125 68.868 -0.052 0.000 1.056 193 T HN 0.726 nan 8.240 nan 0.000 0.480 194 c N 3.317 121.746 118.600 -0.284 0.000 2.344 194 c HA 0.565 5.135 4.570 0.000 0.000 0.326 194 c C -0.511 173.343 174.090 -0.393 0.000 1.201 194 c CA -0.488 55.455 56.329 -0.644 0.000 1.410 194 c CB -0.693 41.415 42.510 -0.670 0.000 2.070 194 c HN 0.925 nan 8.230 nan 0.000 0.445 195 E N 3.595 123.566 120.200 -0.382 0.000 2.158 195 E HA 0.638 4.988 4.350 0.000 0.000 0.271 195 E C -0.588 175.890 176.600 -0.203 0.000 0.911 195 E CA -0.249 56.017 56.400 -0.223 0.000 0.767 195 E CB 1.955 31.565 29.700 -0.149 0.000 1.120 195 E HN 0.832 nan 8.360 nan 0.000 0.405 196 A N 2.729 125.456 122.820 -0.154 0.000 2.318 196 A HA 0.579 4.899 4.320 0.000 0.000 0.317 196 A C -0.478 177.059 177.584 -0.079 0.000 1.159 196 A CA -0.603 51.353 52.037 -0.135 0.000 0.799 196 A CB 1.213 20.113 19.000 -0.168 0.000 1.194 196 A HN 0.492 nan 8.150 nan 0.000 0.479 197 T N 2.832 117.357 114.554 -0.047 0.000 2.807 197 T HA 0.642 4.992 4.350 0.000 0.000 0.279 197 T C -0.713 174.016 174.700 0.048 0.000 0.993 197 T CA -0.245 61.853 62.100 -0.003 0.000 0.970 197 T CB 0.816 69.679 68.868 -0.007 0.000 0.950 197 T HN 0.745 nan 8.240 nan 0.000 0.441 198 H N 1.527 120.565 119.070 -0.053 0.000 3.046 198 H HA 0.316 4.872 4.556 0.000 0.000 0.361 198 H C 0.560 175.890 175.328 0.002 0.000 1.235 198 H CA -0.677 55.350 56.048 -0.036 0.000 1.146 198 H CB 1.938 31.654 29.762 -0.077 0.000 1.859 198 H HN 0.470 nan 8.280 nan 0.000 0.548 199 K N 1.123 121.301 120.400 -0.371 0.000 2.242 199 K HA -0.142 4.178 4.320 0.000 0.000 0.206 199 K C 1.498 178.158 176.600 0.099 0.000 1.045 199 K CA 2.388 58.589 56.287 -0.142 0.000 0.930 199 K CB -0.364 31.991 32.500 -0.241 0.000 0.726 199 K HN 0.684 nan 8.250 nan 0.000 0.462 200 T N -2.599 112.192 114.554 0.395 0.000 3.155 200 T HA 0.038 4.388 4.350 0.000 0.000 0.264 200 T C 0.486 175.273 174.700 0.145 0.000 1.160 200 T CA 0.427 62.691 62.100 0.273 0.000 1.075 200 T CB -0.221 68.810 68.868 0.273 0.000 0.921 200 T HN 0.119 nan 8.240 nan 0.000 0.533 201 S N -0.490 115.279 115.700 0.115 0.000 2.608 201 S HA 0.386 4.856 4.470 0.000 0.000 0.285 201 S C 0.892 175.516 174.600 0.040 0.000 1.108 201 S CA -0.013 58.224 58.200 0.063 0.000 0.858 201 S CB 0.974 64.205 63.200 0.051 0.000 1.077 201 S HN 0.369 nan 8.310 nan 0.000 0.450 202 T N 1.140 115.708 114.554 0.024 0.000 2.668 202 T HA 0.105 4.455 4.350 0.000 0.000 0.258 202 T C 1.097 175.802 174.700 0.008 0.000 1.051 202 T CA 1.303 63.411 62.100 0.013 0.000 1.155 202 T CB -1.125 67.748 68.868 0.008 0.000 0.864 202 T HN 1.246 nan 8.240 nan 0.000 0.413 203 S N 3.359 119.063 115.700 0.006 0.000 2.549 203 S HA 0.475 4.945 4.470 0.000 0.000 0.279 203 S C -2.671 171.927 174.600 -0.003 0.000 1.321 203 S CA -1.397 56.802 58.200 -0.001 0.000 1.054 203 S CB 0.421 63.620 63.200 -0.002 0.000 0.899 203 S HN 0.282 nan 8.310 nan 0.000 0.497 204 P HA 0.340 nan 4.420 nan 0.000 0.274 204 P C -0.657 176.624 177.300 -0.032 0.000 1.246 204 P CA -0.606 62.479 63.100 -0.025 0.000 0.795 204 P CB 0.356 32.033 31.700 -0.039 0.000 1.006 205 I N 1.087 121.631 120.570 -0.045 0.000 2.312 205 I HA 0.151 4.321 4.170 0.000 0.000 0.291 205 I C -0.277 175.800 176.117 -0.066 0.000 1.031 205 I CA -0.484 60.788 61.300 -0.047 0.000 1.293 205 I CB 0.659 38.628 38.000 -0.052 0.000 1.403 205 I HN -0.058 nan 8.210 nan 0.000 0.484 206 V N 6.723 126.604 119.914 -0.055 0.000 2.427 206 V HA 0.428 4.548 4.120 0.000 0.000 0.286 206 V C -0.095 175.967 176.094 -0.053 0.000 1.034 206 V CA -0.636 61.624 62.300 -0.066 0.000 0.893 206 V CB 1.665 33.457 31.823 -0.051 0.000 0.982 206 V HN 0.587 nan 8.190 nan 0.000 0.452 207 K N 2.984 123.345 120.400 -0.066 0.000 2.482 207 K HA 0.765 5.085 4.320 0.000 0.000 0.251 207 K C -0.597 176.007 176.600 0.007 0.000 0.936 207 K CA -0.114 56.155 56.287 -0.030 0.000 0.791 207 K CB 2.061 34.537 32.500 -0.041 0.000 1.213 207 K HN 0.994 nan 8.250 nan 0.000 0.428 208 S N 1.749 117.495 115.700 0.076 0.000 2.727 208 S HA 0.813 5.283 4.470 0.000 0.000 0.278 208 S C -1.242 173.540 174.600 0.304 0.000 1.186 208 S CA -0.895 57.406 58.200 0.168 0.000 0.836 208 S CB 0.800 64.026 63.200 0.043 0.000 1.186 208 S HN 0.583 nan 8.310 nan 0.000 0.499 209 F N -1.195 118.808 119.950 0.088 0.000 2.831 209 F HA 0.809 5.336 4.527 0.000 0.000 0.318 209 F C -1.713 174.166 175.800 0.131 0.000 1.174 209 F CA -0.994 57.057 58.000 0.085 0.000 0.918 209 F CB 0.643 39.687 39.000 0.073 0.000 1.364 209 F HN 0.605 nan 8.300 nan 0.000 0.475 210 N N 0.443 119.274 118.700 0.218 0.000 2.229 210 N HA 0.417 5.157 4.740 0.000 0.000 0.298 210 N C 0.081 175.730 175.510 0.231 0.000 1.114 210 N CA -0.766 52.337 53.050 0.088 0.000 0.776 210 N CB 2.868 41.395 38.487 0.067 0.000 1.501 210 N HN 0.662 nan 8.380 nan 0.000 0.474 211 R N 0.728 121.313 120.500 0.140 0.000 2.075 211 R HA -0.093 4.247 4.340 0.000 0.000 0.232 211 R C 1.460 177.817 176.300 0.095 0.000 1.126 211 R CA 1.243 57.423 56.100 0.133 0.000 0.963 211 R CB -0.150 30.124 30.300 -0.043 0.000 0.858 211 R HN 0.604 nan 8.270 nan 0.000 0.435 212 N N 1.166 119.900 118.700 0.056 0.000 2.503 212 N HA -0.204 4.536 4.740 0.000 0.000 0.189 212 N C 0.922 176.466 175.510 0.057 0.000 1.048 212 N CA 1.333 54.407 53.050 0.041 0.000 0.905 212 N CB -0.112 38.389 38.487 0.024 0.000 0.951 212 N HN 0.330 nan 8.380 nan 0.000 0.446 213 E N -0.409 119.845 120.200 0.089 0.000 2.216 213 E HA 0.091 4.441 4.350 0.000 0.000 0.192 213 E C 0.859 177.510 176.600 0.085 0.000 0.973 213 E CA 0.846 57.298 56.400 0.087 0.000 0.851 213 E CB 0.348 30.114 29.700 0.111 0.000 0.804 213 E HN 0.654 nan 8.360 nan 0.000 0.477 214 C N 0.000 119.368 119.300 0.114 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.071 59.018 0.088 0.000 1.963 214 C CB 0.000 27.769 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568