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 3mu5_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.301 123.243 119.914 0.048 0.000 2.509 17 V HA 0.709 5.048 4.120 0.365 0.000 0.284 17 V C 1.319 177.443 176.094 0.050 0.000 1.047 17 V CA 0.924 63.252 62.300 0.047 0.000 0.952 17 V CB 1.189 33.039 31.823 0.045 0.000 0.988 17 V HN 1.635 nan 8.190 nan 0.000 0.469 18 G N 3.502 112.331 108.800 0.048 0.000 2.176 18 G HA2 -0.148 4.032 3.960 0.365 0.000 0.252 18 G HA3 -0.148 4.032 3.960 0.365 0.000 0.252 18 G C 0.471 175.412 174.900 0.068 0.000 1.024 18 G CA 0.099 45.231 45.100 0.055 0.000 0.755 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -1.077 107.760 108.800 0.062 0.000 2.557 19 G HA2 0.860 5.039 3.960 0.365 0.000 0.292 19 G HA3 0.860 5.039 3.960 0.365 0.000 0.292 19 G C 0.255 175.198 174.900 0.071 0.000 1.237 19 G CA 0.577 45.722 45.100 0.074 0.000 0.978 19 G HN 1.387 nan 8.290 nan 0.000 0.498 20 T N -2.674 111.928 114.554 0.081 0.000 2.916 20 T HA 0.541 5.110 4.350 0.365 0.000 0.292 20 T C -0.467 174.267 174.700 0.056 0.000 1.055 20 T CA -0.748 61.394 62.100 0.070 0.000 1.009 20 T CB 2.234 71.154 68.868 0.087 0.000 1.118 20 T HN 0.575 nan 8.240 nan 0.000 0.497 21 E N 0.913 121.145 120.200 0.052 0.000 2.324 21 E HA 0.456 5.025 4.350 0.365 0.000 0.271 21 E C 0.229 176.883 176.600 0.091 0.000 1.028 21 E CA -0.722 55.712 56.400 0.057 0.000 0.890 21 E CB 0.467 30.214 29.700 0.079 0.000 1.004 21 E HN 0.865 nan 8.360 nan 0.000 0.431 22 A N 5.033 127.923 122.820 0.116 0.000 2.407 22 A HA 0.083 4.622 4.320 0.365 0.000 0.248 22 A C 0.110 177.788 177.584 0.157 0.000 1.082 22 A CA -0.503 51.630 52.037 0.160 0.000 0.785 22 A CB 0.515 19.671 19.000 0.259 0.000 1.020 22 A HN 0.715 nan 8.150 nan 0.000 0.489 23 Q N 0.533 120.332 119.800 -0.001 0.000 2.395 23 Q HA 0.028 4.587 4.340 0.365 0.000 0.271 23 Q C 1.295 177.232 176.000 -0.105 0.000 1.026 23 Q CA 0.250 56.005 55.803 -0.081 0.000 0.900 23 Q CB 0.527 29.172 28.738 -0.154 0.000 1.266 23 Q HN 0.865 nan 8.270 nan 0.000 0.430 24 R N 1.038 121.405 120.500 -0.222 0.000 2.280 24 R HA -0.073 4.486 4.340 0.365 0.000 0.207 24 R C 0.414 176.736 176.300 0.037 0.000 1.043 24 R CA 1.362 57.329 56.100 -0.221 0.000 1.006 24 R CB -0.014 30.016 30.300 -0.450 0.000 0.885 24 R HN 0.472 nan 8.270 nan 0.000 0.467 25 N N -0.313 118.345 118.700 -0.070 0.000 2.234 25 N HA 0.094 5.053 4.740 0.365 0.000 0.227 25 N C 0.247 175.588 175.510 -0.283 0.000 1.151 25 N CA -0.266 52.693 53.050 -0.151 0.000 0.865 25 N CB 0.747 39.074 38.487 -0.266 0.000 1.066 25 N HN -0.009 nan 8.380 nan 0.000 0.515 26 S N -0.475 114.978 115.700 -0.412 0.000 2.395 26 S HA 0.063 4.752 4.470 0.365 0.000 0.225 26 S C -0.282 173.701 174.600 -1.028 0.000 1.027 26 S CA 0.560 58.237 58.200 -0.873 0.000 0.965 26 S CB -0.162 62.244 63.200 -1.324 0.000 0.812 26 S HN 0.610 nan 8.310 nan 0.000 0.482 27 W N 1.810 122.998 121.300 -0.186 0.000 1.950 27 W HA 0.371 5.254 4.660 0.371 0.000 0.289 27 W C -2.241 174.256 176.519 -0.037 0.000 0.883 27 W CA -1.558 55.666 57.345 -0.201 0.000 2.031 27 W CB 0.515 29.814 29.460 -0.267 0.000 2.266 27 W HN 0.072 nan 8.180 nan 0.000 0.400 28 P HA -0.135 nan 4.420 nan 0.000 0.234 28 P C 1.387 178.782 177.300 0.159 0.000 1.167 28 P CA 1.331 64.503 63.100 0.120 0.000 0.763 28 P CB 0.274 31.992 31.700 0.030 0.000 0.835 29 S N -2.019 113.802 115.700 0.200 0.000 2.548 29 S HA 0.017 4.706 4.470 0.365 0.000 0.215 29 S C 1.058 175.785 174.600 0.211 0.000 0.976 29 S CA -0.327 57.988 58.200 0.193 0.000 0.908 29 S CB -0.669 62.649 63.200 0.197 0.000 0.781 29 S HN 0.047 nan 8.310 nan 0.000 0.519 30 Q N 1.911 121.862 119.800 0.252 0.000 2.311 30 Q HA 0.478 5.037 4.340 0.365 0.000 0.272 30 Q C -0.398 175.770 176.000 0.280 0.000 1.012 30 Q CA -0.229 55.719 55.803 0.243 0.000 0.891 30 Q CB 0.393 29.252 28.738 0.202 0.000 1.201 30 Q HN 0.615 nan 8.270 nan 0.000 0.391 31 I N -0.251 120.491 120.570 0.286 0.000 2.957 31 I HA 0.678 5.068 4.170 0.365 0.000 0.310 31 I C -0.779 175.565 176.117 0.378 0.000 1.063 31 I CA -0.787 60.675 61.300 0.270 0.000 1.033 31 I CB 2.364 40.449 38.000 0.140 0.000 1.230 31 I HN 0.454 nan 8.210 nan 0.000 0.447 32 S N 3.595 119.411 115.700 0.193 0.000 2.433 32 S HA 0.688 5.377 4.470 0.365 0.000 0.310 32 S C -0.887 173.727 174.600 0.022 0.000 1.097 32 S CA -0.551 57.711 58.200 0.103 0.000 1.103 32 S CB 0.568 63.607 63.200 -0.267 0.000 0.992 32 S HN 0.730 nan 8.310 nan 0.000 0.469 33 L N 5.691 126.907 121.223 -0.011 0.000 2.275 33 L HA 0.557 5.116 4.340 0.365 0.000 0.288 33 L C -0.447 176.380 176.870 -0.071 0.000 1.046 33 L CA 0.447 55.264 54.840 -0.038 0.000 0.805 33 L CB 1.090 43.130 42.059 -0.032 0.000 1.193 33 L HN 0.762 nan 8.230 nan 0.000 0.426 34 Q N 3.794 123.609 119.800 0.025 0.000 2.413 34 Q HA 0.408 4.967 4.340 0.365 0.000 0.276 34 Q C -1.267 174.930 176.000 0.328 0.000 1.099 34 Q CA -0.637 55.230 55.803 0.107 0.000 0.814 34 Q CB 2.441 31.233 28.738 0.090 0.000 1.379 34 Q HN 0.717 nan 8.270 nan 0.000 0.436 35 Y N -1.700 118.757 120.300 0.262 0.000 2.518 35 Y HA 0.357 5.116 4.550 0.348 0.000 0.150 35 Y C 1.692 177.642 175.900 0.082 0.000 1.318 35 Y CA -0.139 58.098 58.100 0.228 0.000 1.605 35 Y CB -0.639 37.865 38.460 0.073 0.000 1.099 35 Y HN 0.543 nan 8.280 nan 0.000 0.380 36 S N 0.457 116.070 115.700 -0.145 0.000 2.574 36 S HA -0.099 4.590 4.470 0.365 0.000 0.261 36 S C 0.579 175.077 174.600 -0.171 0.000 0.973 36 S CA 1.015 59.131 58.200 -0.141 0.000 0.964 36 S CB -1.028 62.123 63.200 -0.081 0.000 0.744 36 S HN 0.640 nan 8.310 nan 0.000 0.536 37 S N -1.693 113.868 115.700 -0.233 0.000 2.810 37 S HA 0.763 5.453 4.470 0.365 0.000 0.315 37 S C -1.829 172.532 174.600 -0.398 0.000 1.138 37 S CA -0.911 57.174 58.200 -0.191 0.000 0.889 37 S CB 0.655 63.800 63.200 -0.093 0.000 1.236 37 S HN 0.474 nan 8.310 nan 0.000 0.548 38 W N 0.519 121.731 121.300 -0.147 0.000 2.761 38 W HA 0.765 5.643 4.660 0.363 0.000 0.340 38 W C -0.405 175.959 176.519 -0.258 0.000 1.072 38 W CA -0.526 56.700 57.345 -0.198 0.000 1.215 38 W CB 1.887 31.263 29.460 -0.139 0.000 1.420 38 W HN 0.780 nan 8.180 nan 0.000 0.519 39 A N 1.485 124.181 122.820 -0.207 0.000 2.371 39 A HA 0.480 5.020 4.320 0.365 0.000 0.311 39 A C -1.483 175.991 177.584 -0.183 0.000 1.068 39 A CA -0.828 51.040 52.037 -0.282 0.000 0.744 39 A CB 0.622 19.287 19.000 -0.558 0.000 1.239 39 A HN 0.760 nan 8.150 nan 0.000 0.435 40 H N 1.021 120.024 119.070 -0.110 0.000 2.928 40 H HA 0.350 5.046 4.556 0.232 0.000 0.338 40 H C 0.945 176.319 175.328 0.077 0.000 1.047 40 H CA 1.884 57.904 56.048 -0.046 0.000 1.435 40 H CB 1.107 30.803 29.762 -0.110 0.000 1.428 40 H HN 0.590 nan 8.280 nan 0.000 0.590 41 T N 2.789 117.086 114.554 -0.430 0.000 3.010 41 T HA 0.181 4.750 4.350 0.365 0.000 0.252 41 T C -0.335 174.202 174.700 -0.271 0.000 0.963 41 T CA 0.723 62.751 62.100 -0.121 0.000 0.952 41 T CB -0.267 68.722 68.868 0.201 0.000 1.182 41 T HN 0.818 nan 8.240 nan 0.000 0.495 42 C N -0.752 118.235 119.300 -0.523 0.000 3.259 42 C HA 0.895 5.575 4.460 0.365 0.000 0.344 42 C C 0.641 175.612 174.990 -0.032 0.000 1.401 42 C CA -0.662 58.253 59.018 -0.171 0.000 1.219 42 C CB 0.920 28.607 27.740 -0.089 0.000 1.521 42 C HN 0.410 nan 8.230 nan 0.000 0.455 43 G N -0.663 108.230 108.800 0.154 0.000 2.557 43 G HA2 0.865 5.044 3.960 0.365 0.000 0.302 43 G HA3 0.865 5.044 3.960 0.365 0.000 0.302 43 G C -0.067 174.903 174.900 0.117 0.000 1.311 43 G CA -0.140 45.103 45.100 0.238 0.000 1.030 43 G HN 2.171 nan 8.290 nan 0.000 0.509 44 G N -2.312 106.571 108.800 0.138 0.000 2.495 44 G HA2 0.537 4.716 3.960 0.365 0.000 0.294 44 G HA3 0.537 4.716 3.960 0.365 0.000 0.294 44 G C -1.410 173.552 174.900 0.104 0.000 1.397 44 G CA -0.377 44.776 45.100 0.088 0.000 0.790 44 G HN 0.700 nan 8.290 nan 0.000 0.486 45 T N 0.654 115.260 114.554 0.086 0.000 2.841 45 T HA 0.459 5.028 4.350 0.365 0.000 0.285 45 T C -0.620 174.144 174.700 0.106 0.000 0.991 45 T CA -0.361 61.797 62.100 0.097 0.000 0.966 45 T CB 1.679 70.587 68.868 0.067 0.000 0.962 45 T HN 0.544 nan 8.240 nan 0.000 0.438 46 L N 5.440 126.733 121.223 0.116 0.000 2.433 46 L HA 0.395 4.954 4.340 0.365 0.000 0.275 46 L C 0.872 177.808 176.870 0.110 0.000 1.128 46 L CA 0.271 55.178 54.840 0.112 0.000 0.875 46 L CB -0.103 42.017 42.059 0.103 0.000 1.171 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N 0.828 121.470 120.570 0.120 0.000 4.187 47 I HA 0.404 4.793 4.170 0.365 0.000 0.326 47 I C 0.422 176.598 176.117 0.098 0.000 1.302 47 I CA -0.188 61.169 61.300 0.096 0.000 1.196 47 I CB 0.030 38.070 38.000 0.068 0.000 1.095 47 I HN 0.389 nan 8.210 nan 0.000 0.411 48 R N 1.043 121.635 120.500 0.154 0.000 2.817 48 R HA 0.390 4.949 4.340 0.365 0.000 0.268 48 R C 0.071 176.457 176.300 0.143 0.000 1.027 48 R CA -0.619 55.578 56.100 0.161 0.000 0.928 48 R CB 0.912 31.372 30.300 0.266 0.000 1.228 48 R HN 0.057 nan 8.270 nan 0.000 0.469 49 Q N 0.840 120.703 119.800 0.105 0.000 2.364 49 Q HA -0.121 4.438 4.340 0.365 0.000 0.209 49 Q C 0.578 176.600 176.000 0.037 0.000 0.977 49 Q CA 1.517 57.357 55.803 0.063 0.000 0.885 49 Q CB 0.106 28.870 28.738 0.042 0.000 0.941 49 Q HN 0.427 nan 8.270 nan 0.000 0.464 50 N N -1.717 117.010 118.700 0.045 0.000 2.299 50 N HA 0.041 5.000 4.740 0.365 0.000 0.246 50 N C -1.410 173.949 175.510 -0.252 0.000 1.254 50 N CA -0.163 52.822 53.050 -0.108 0.000 0.879 50 N CB 0.026 38.403 38.487 -0.182 0.000 1.214 50 N HN 0.052 nan 8.380 nan 0.000 0.510 51 W N 0.162 121.456 121.300 -0.009 0.000 2.998 51 W HA 0.617 5.491 4.660 0.356 0.000 0.335 51 W C -0.912 175.607 176.519 -0.001 0.000 1.110 51 W CA -0.754 56.583 57.345 -0.013 0.000 1.230 51 W CB 1.974 31.418 29.460 -0.028 0.000 1.405 51 W HN -0.315 nan 8.180 nan 0.000 0.493 52 V N 4.449 124.518 119.914 0.258 0.000 2.604 52 V HA 0.459 4.798 4.120 0.365 0.000 0.305 52 V C -0.213 175.985 176.094 0.174 0.000 1.043 52 V CA -1.156 61.245 62.300 0.168 0.000 0.888 52 V CB 1.846 33.728 31.823 0.097 0.000 0.995 52 V HN 0.608 nan 8.190 nan 0.000 0.429 53 M N 4.097 123.773 119.600 0.126 0.000 2.238 53 M HA 0.613 5.312 4.480 0.365 0.000 0.350 53 M C -0.366 175.967 176.300 0.055 0.000 1.138 53 M CA 0.410 55.770 55.300 0.100 0.000 1.040 53 M CB 1.424 34.073 32.600 0.083 0.000 1.639 53 M HN 0.836 nan 8.290 nan 0.000 0.451 54 T N 2.694 117.261 114.554 0.023 0.000 2.654 54 T HA 0.803 5.372 4.350 0.365 0.000 0.289 54 T C -1.414 173.214 174.700 -0.120 0.000 1.062 54 T CA -0.456 61.620 62.100 -0.040 0.000 1.041 54 T CB 1.424 70.268 68.868 -0.040 0.000 1.417 54 T HN 0.817 nan 8.240 nan 0.000 0.510 55 A N 0.541 123.231 122.820 -0.217 0.000 2.354 55 A HA 0.702 5.241 4.320 0.365 0.000 0.269 55 A C 1.534 178.848 177.584 -0.450 0.000 1.109 55 A CA 0.275 52.098 52.037 -0.356 0.000 0.800 55 A CB 0.142 18.858 19.000 -0.475 0.000 1.045 55 A HN 1.183 nan 8.150 nan 0.000 0.489 56 A N 1.067 123.516 122.820 -0.619 0.000 1.940 56 A HA -0.183 4.357 4.320 0.365 0.000 0.219 56 A C 1.825 179.000 177.584 -0.682 0.000 1.176 56 A CA 1.889 53.450 52.037 -0.794 0.000 0.631 56 A CB -1.054 17.065 19.000 -1.468 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.839 116.832 119.070 -0.666 0.000 2.491 57 H HA -0.075 4.710 4.556 0.382 0.000 0.290 57 H C 1.848 177.139 175.328 -0.061 0.000 1.050 57 H CA 1.360 57.309 56.048 -0.164 0.000 1.309 57 H CB -0.711 29.073 29.762 0.037 0.000 1.392 57 H HN 0.423 nan 8.280 nan 0.000 0.554 58 C N 1.552 120.576 119.300 -0.460 0.000 2.432 58 C HA -0.027 4.652 4.460 0.365 0.000 0.280 58 C C 2.394 177.322 174.990 -0.104 0.000 1.353 58 C CA 0.896 59.757 59.018 -0.263 0.000 1.766 58 C CB -0.648 26.916 27.740 -0.292 0.000 1.924 58 C HN 0.681 nan 8.230 nan 0.000 0.509 59 V N -2.994 116.865 119.914 -0.092 0.000 3.121 59 V HA 0.280 4.619 4.120 0.365 0.000 0.344 59 V C 0.848 176.957 176.094 0.026 0.000 1.390 59 V CA 0.408 62.691 62.300 -0.028 0.000 1.177 59 V CB -0.560 31.248 31.823 -0.024 0.000 1.163 59 V HN 0.181 nan 8.190 nan 0.000 0.484 60 D N 1.724 122.165 120.400 0.067 0.000 2.144 60 D HA -0.023 4.836 4.640 0.365 0.000 0.200 60 D C 1.240 177.584 176.300 0.074 0.000 0.978 60 D CA 1.011 55.092 54.000 0.135 0.000 0.833 60 D CB 0.123 41.051 40.800 0.213 0.000 0.961 60 D HN 0.521 nan 8.370 nan 0.000 0.470 61 R N 1.346 121.862 120.500 0.027 0.000 2.539 61 R HA 0.118 4.677 4.340 0.365 0.000 0.275 61 R C 0.365 176.659 176.300 -0.011 0.000 1.077 61 R CA -0.194 55.899 56.100 -0.012 0.000 1.097 61 R CB 0.688 30.941 30.300 -0.078 0.000 1.018 61 R HN -0.021 nan 8.270 nan 0.000 0.483 62 E N 3.656 123.851 120.200 -0.009 0.000 2.676 62 E HA 0.037 4.607 4.350 0.365 0.000 0.318 62 E C -0.078 176.518 176.600 -0.007 0.000 1.514 62 E CA 0.217 56.618 56.400 0.002 0.000 1.667 62 E CB -0.315 29.387 29.700 0.005 0.000 1.336 62 E HN 0.335 nan 8.360 nan 0.000 0.492 63 L N -0.244 120.974 121.223 -0.008 0.000 2.365 63 L HA 0.389 4.949 4.340 0.365 0.000 0.267 63 L C 0.915 177.820 176.870 0.059 0.000 1.033 63 L CA -0.784 54.059 54.840 0.005 0.000 0.802 63 L CB 1.101 43.137 42.059 -0.039 0.000 1.267 63 L HN -0.073 nan 8.230 nan 0.000 0.457 64 T N 0.318 114.924 114.554 0.087 0.000 2.881 64 T HA 0.677 5.247 4.350 0.365 0.000 0.278 64 T C -0.447 174.412 174.700 0.265 0.000 0.982 64 T CA -0.564 61.615 62.100 0.131 0.000 0.989 64 T CB 1.277 70.190 68.868 0.074 0.000 1.058 64 T HN 0.719 nan 8.240 nan 0.000 0.529 65 R N -1.398 119.172 120.500 0.117 0.000 2.753 65 R HA 0.609 5.169 4.340 0.365 0.000 0.272 65 R C -2.405 173.834 176.300 -0.103 0.000 1.034 65 R CA -0.903 55.119 56.100 -0.129 0.000 0.869 65 R CB 0.489 30.449 30.300 -0.567 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.643 121.494 119.914 -0.106 0.000 2.581 66 V HA 0.551 4.891 4.120 0.365 0.000 0.303 66 V C -0.559 175.464 176.094 -0.118 0.000 1.041 66 V CA -0.711 61.542 62.300 -0.077 0.000 0.907 66 V CB 1.954 33.751 31.823 -0.043 0.000 0.994 66 V HN 0.539 nan 8.190 nan 0.000 0.442 67 V N 5.261 125.104 119.914 -0.120 0.000 2.409 67 V HA 0.533 4.872 4.120 0.365 0.000 0.291 67 V C -0.123 175.895 176.094 -0.127 0.000 1.020 67 V CA -0.641 61.530 62.300 -0.214 0.000 0.848 67 V CB 1.647 33.312 31.823 -0.262 0.000 0.990 67 V HN 0.728 nan 8.190 nan 0.000 0.430 68 V N 1.590 121.417 119.914 -0.144 0.000 2.834 68 V HA 0.993 5.333 4.120 0.365 0.000 0.313 68 V C 0.998 177.058 176.094 -0.055 0.000 1.060 68 V CA 0.135 62.413 62.300 -0.035 0.000 0.989 68 V CB 1.107 32.925 31.823 -0.010 0.000 1.041 68 V HN 1.589 nan 8.190 nan 0.000 0.459 69 G N 1.290 110.124 108.800 0.058 0.000 2.160 69 G HA2 -0.244 3.935 3.960 0.365 0.000 0.251 69 G HA3 -0.244 3.935 3.960 0.365 0.000 0.251 69 G C -0.059 174.864 174.900 0.039 0.000 1.008 69 G CA 0.621 45.758 45.100 0.063 0.000 0.724 69 G HN 1.389 nan 8.290 nan 0.000 0.514 70 E N -0.948 119.326 120.200 0.124 0.000 2.249 70 E HA 0.668 5.237 4.350 0.365 0.000 0.280 70 E C 0.759 177.623 176.600 0.440 0.000 1.016 70 E CA -0.653 55.837 56.400 0.150 0.000 0.830 70 E CB 0.862 30.559 29.700 -0.005 0.000 1.081 70 E HN 0.401 nan 8.360 nan 0.000 0.395 71 H N 2.643 121.873 119.070 0.268 0.000 2.176 71 H HA 0.342 5.120 4.556 0.369 0.000 0.228 71 H C -0.496 175.082 175.328 0.417 0.000 0.879 71 H CA 0.024 56.276 56.048 0.340 0.000 1.027 71 H CB 0.531 30.384 29.762 0.152 0.000 1.356 71 H HN 0.387 nan 8.280 nan 0.000 0.425 72 N N 1.263 120.084 118.700 0.201 0.000 2.446 72 N HA 0.108 5.067 4.740 0.365 0.000 0.265 72 N C 0.524 176.038 175.510 0.007 0.000 0.975 72 N CA -0.091 53.021 53.050 0.104 0.000 0.928 72 N CB 1.224 39.779 38.487 0.113 0.000 1.160 72 N HN 0.383 nan 8.380 nan 0.000 0.495 73 L N 2.526 123.686 121.223 -0.104 0.000 2.275 73 L HA -0.104 4.455 4.340 0.365 0.000 0.215 73 L C 1.721 178.538 176.870 -0.087 0.000 1.119 73 L CA 0.857 55.563 54.840 -0.224 0.000 0.790 73 L CB -0.130 41.718 42.059 -0.352 0.000 0.919 73 L HN 0.627 nan 8.230 nan 0.000 0.443 74 N N -1.611 117.069 118.700 -0.032 0.000 2.282 74 N HA 0.010 4.969 4.740 0.365 0.000 0.185 74 N C 0.380 175.895 175.510 0.009 0.000 1.099 74 N CA -0.083 52.962 53.050 -0.009 0.000 0.878 74 N CB 0.602 39.089 38.487 0.000 0.000 0.993 74 N HN 0.387 nan 8.380 nan 0.000 0.481 75 Q N 0.815 120.627 119.800 0.021 0.000 2.387 75 Q HA 0.257 4.816 4.340 0.365 0.000 0.273 75 Q C -1.324 174.698 176.000 0.036 0.000 1.089 75 Q CA -0.933 54.888 55.803 0.030 0.000 0.824 75 Q CB 1.987 30.749 28.738 0.040 0.000 1.367 75 Q HN 0.008 nan 8.270 nan 0.000 0.443 76 N N 0.837 119.556 118.700 0.032 0.000 2.431 76 N HA 0.013 4.972 4.740 0.365 0.000 0.265 76 N C -0.275 175.246 175.510 0.019 0.000 1.184 76 N CA 0.553 53.623 53.050 0.033 0.000 0.943 76 N CB 0.496 38.999 38.487 0.026 0.000 1.080 76 N HN 0.536 nan 8.380 nan 0.000 0.477 77 N N 2.322 121.028 118.700 0.009 0.000 2.424 77 N HA 0.125 5.084 4.740 0.365 0.000 0.178 77 N C 0.862 176.320 175.510 -0.087 0.000 1.060 77 N CA 0.546 53.580 53.050 -0.027 0.000 0.901 77 N CB 0.237 38.710 38.487 -0.023 0.000 0.979 77 N HN 0.750 nan 8.380 nan 0.000 0.451 78 G N 0.208 108.969 108.800 -0.065 0.000 2.162 78 G HA2 -0.306 3.873 3.960 0.365 0.000 0.260 78 G HA3 -0.306 3.873 3.960 0.365 0.000 0.260 78 G C 0.836 175.657 174.900 -0.131 0.000 0.976 78 G CA 1.119 46.173 45.100 -0.077 0.000 0.655 78 G HN 0.483 nan 8.290 nan 0.000 0.533 79 T N -2.754 111.688 114.554 -0.186 0.000 3.058 79 T HA 0.462 5.031 4.350 0.365 0.000 0.278 79 T C 0.404 175.003 174.700 -0.170 0.000 0.974 79 T CA 0.565 62.516 62.100 -0.249 0.000 0.893 79 T CB 0.846 69.364 68.868 -0.583 0.000 1.138 79 T HN 0.324 nan 8.240 nan 0.000 0.529 80 E N 2.031 122.122 120.200 -0.182 0.000 2.366 80 E HA 0.479 5.048 4.350 0.365 0.000 0.266 80 E C -0.346 176.029 176.600 -0.374 0.000 1.051 80 E CA -0.037 56.160 56.400 -0.338 0.000 0.884 80 E CB 0.607 29.985 29.700 -0.538 0.000 1.006 80 E HN 0.462 nan 8.360 nan 0.000 0.417 81 Q N 1.608 121.145 119.800 -0.439 0.000 2.340 81 Q HA 0.411 4.970 4.340 0.365 0.000 0.268 81 Q C -1.289 174.420 176.000 -0.486 0.000 1.031 81 Q CA -0.690 54.920 55.803 -0.322 0.000 0.804 81 Q CB 1.596 30.252 28.738 -0.137 0.000 1.286 81 Q HN 0.505 nan 8.270 nan 0.000 0.448 82 Y N 0.599 120.830 120.300 -0.114 0.000 2.335 82 Y HA 0.614 5.381 4.550 0.363 0.000 0.338 82 Y C -0.341 175.462 175.900 -0.162 0.000 0.977 82 Y CA -0.960 57.031 58.100 -0.182 0.000 1.114 82 Y CB 1.871 40.188 38.460 -0.239 0.000 1.182 82 Y HN 0.355 nan 8.280 nan 0.000 0.463 83 V N 2.904 122.785 119.914 -0.054 0.000 2.777 83 V HA 0.793 5.132 4.120 0.365 0.000 0.306 83 V C -0.109 175.934 176.094 -0.085 0.000 1.112 83 V CA -0.539 61.723 62.300 -0.063 0.000 0.917 83 V CB 1.652 33.438 31.823 -0.061 0.000 1.018 83 V HN 0.901 nan 8.190 nan 0.000 0.426 84 G N 4.423 113.184 108.800 -0.064 0.000 2.544 84 G HA2 0.456 4.635 3.960 0.365 0.000 0.242 84 G HA3 0.456 4.635 3.960 0.365 0.000 0.242 84 G C -0.401 174.472 174.900 -0.045 0.000 1.247 84 G CA -0.285 44.791 45.100 -0.039 0.000 0.840 84 G HN 0.981 nan 8.290 nan 0.000 0.578 85 V N 1.669 121.571 119.914 -0.020 0.000 2.432 85 V HA 0.125 4.465 4.120 0.365 0.000 0.271 85 V C 1.180 177.249 176.094 -0.040 0.000 1.046 85 V CA -0.001 62.276 62.300 -0.038 0.000 0.945 85 V CB 1.167 32.987 31.823 -0.006 0.000 0.992 85 V HN 1.006 nan 8.190 nan 0.000 0.471 86 Q N 4.055 123.801 119.800 -0.089 0.000 2.259 86 Q HA 0.167 4.726 4.340 0.365 0.000 0.201 86 Q C 0.766 176.721 176.000 -0.076 0.000 0.938 86 Q CA 0.817 56.569 55.803 -0.084 0.000 0.872 86 Q CB 0.515 29.177 28.738 -0.127 0.000 0.971 86 Q HN 0.683 nan 8.270 nan 0.000 0.494 87 K N 0.264 120.601 120.400 -0.106 0.000 2.525 87 K HA 0.427 4.966 4.320 0.365 0.000 0.254 87 K C -1.749 174.837 176.600 -0.023 0.000 0.934 87 K CA -0.483 55.768 56.287 -0.059 0.000 0.802 87 K CB 1.566 34.022 32.500 -0.074 0.000 1.295 87 K HN 0.043 nan 8.250 nan 0.000 0.433 88 I N 3.993 124.585 120.570 0.036 0.000 2.389 88 I HA 0.287 4.677 4.170 0.365 0.000 0.288 88 I C -0.815 175.374 176.117 0.120 0.000 0.999 88 I CA -1.123 60.223 61.300 0.076 0.000 1.129 88 I CB 1.970 40.006 38.000 0.060 0.000 1.288 88 I HN 0.214 nan 8.210 nan 0.000 0.444 89 V N 7.456 127.477 119.914 0.179 0.000 2.304 89 V HA 0.291 4.631 4.120 0.365 0.000 0.278 89 V C 0.195 176.458 176.094 0.281 0.000 1.018 89 V CA -0.649 61.774 62.300 0.205 0.000 0.814 89 V CB 1.424 33.358 31.823 0.186 0.000 1.021 89 V HN 0.393 nan 8.190 nan 0.000 0.440 90 V N 3.714 123.763 119.914 0.226 0.000 2.686 90 V HA 0.245 4.585 4.120 0.365 0.000 0.295 90 V C 0.703 176.937 176.094 0.233 0.000 1.057 90 V CA -0.671 61.743 62.300 0.190 0.000 1.012 90 V CB 1.180 33.082 31.823 0.133 0.000 1.006 90 V HN 0.804 nan 8.190 nan 0.000 0.477 91 H N 7.064 126.098 119.070 -0.060 0.000 3.034 91 H HA 0.028 4.802 4.556 0.363 0.000 0.324 91 H C -1.584 173.691 175.328 -0.088 0.000 1.015 91 H CA -1.106 54.735 56.048 -0.346 0.000 1.429 91 H CB 1.624 30.980 29.762 -0.676 0.000 1.429 91 H HN 0.378 nan 8.280 nan 0.000 0.585 92 P HA -0.132 nan 4.420 nan 0.000 0.225 92 P C 0.292 177.715 177.300 0.205 0.000 1.148 92 P CA 1.124 64.190 63.100 -0.056 0.000 0.779 92 P CB 0.066 31.664 31.700 -0.170 0.000 0.780 93 Y N -2.600 117.790 120.300 0.150 0.000 2.457 93 Y HA 0.159 4.929 4.550 0.367 0.000 0.263 93 Y C 1.256 177.087 175.900 -0.115 0.000 1.164 93 Y CA -1.922 56.038 58.100 -0.233 0.000 1.274 93 Y CB -1.240 36.645 38.460 -0.959 0.000 1.097 93 Y HN 0.070 nan 8.280 nan 0.000 0.523 94 W N 3.247 124.620 121.300 0.122 0.000 2.223 94 W HA 0.145 5.035 4.660 0.384 0.000 0.334 94 W C -0.639 175.948 176.519 0.112 0.000 1.334 94 W CA 0.224 57.659 57.345 0.149 0.000 1.246 94 W CB 0.671 30.198 29.460 0.112 0.000 1.184 94 W HN 0.066 nan 8.180 nan 0.000 0.563 95 N N 3.928 122.098 118.700 -0.884 0.000 2.461 95 N HA 0.045 5.004 4.740 0.365 0.000 0.284 95 N C 0.582 175.268 175.510 -1.372 0.000 1.049 95 N CA -0.161 52.382 53.050 -0.845 0.000 0.889 95 N CB 1.679 39.930 38.487 -0.392 0.000 1.365 95 N HN 0.472 nan 8.380 nan 0.000 0.499 96 T N 1.403 115.338 114.554 -1.032 0.000 2.849 96 T HA -0.111 4.458 4.350 0.365 0.000 0.270 96 T C 0.370 174.864 174.700 -0.342 0.000 1.066 96 T CA 1.487 63.269 62.100 -0.530 0.000 1.130 96 T CB -0.098 68.727 68.868 -0.072 0.000 0.864 96 T HN 0.455 nan 8.240 nan 0.000 0.481 97 D N 0.990 121.199 120.400 -0.319 0.000 2.363 97 D HA 0.190 5.050 4.640 0.365 0.000 0.226 97 D C 0.461 176.628 176.300 -0.222 0.000 1.020 97 D CA 0.376 54.253 54.000 -0.206 0.000 0.892 97 D CB 0.095 40.801 40.800 -0.156 0.000 0.900 97 D HN 0.474 nan 8.370 nan 0.000 0.531 98 D N -2.575 117.630 120.400 -0.324 0.000 2.946 98 D HA 0.520 5.379 4.640 0.365 0.000 0.337 98 D C -0.145 175.992 176.300 -0.272 0.000 1.332 98 D CA 0.281 54.125 54.000 -0.260 0.000 0.935 98 D CB 0.584 41.256 40.800 -0.213 0.000 1.440 98 D HN -0.173 nan 8.370 nan 0.000 0.540 99 A N -1.226 121.555 122.820 -0.064 0.000 3.645 99 A HA 0.314 4.854 4.320 0.365 0.000 0.235 99 A C 1.533 179.026 177.584 -0.151 0.000 0.973 99 A CA 1.450 53.464 52.037 -0.037 0.000 1.703 99 A CB -2.249 16.776 19.000 0.042 0.000 0.886 99 A HN 2.070 nan 8.150 nan 0.000 0.780 100 G N -2.593 106.162 108.800 -0.075 0.000 2.472 100 G HA2 0.263 4.442 3.960 0.365 0.000 0.205 100 G HA3 0.263 4.442 3.960 0.365 0.000 0.205 100 G C 0.341 175.220 174.900 -0.035 0.000 1.270 100 G CA 0.619 45.607 45.100 -0.186 0.000 0.974 100 G HN 1.921 nan 8.290 nan 0.000 0.542 101 Y N -1.674 118.685 120.300 0.099 0.000 4.409 101 Y HA -0.156 4.612 4.550 0.363 0.000 0.228 101 Y C 0.801 176.645 175.900 -0.092 0.000 1.108 101 Y CA 0.821 58.851 58.100 -0.116 0.000 1.955 101 Y CB -1.976 36.459 38.460 -0.042 0.000 1.615 101 Y HN 0.747 nan 8.280 nan 0.000 0.665 102 D N 1.662 122.041 120.400 -0.036 0.000 2.551 102 D HA 0.486 5.345 4.640 0.365 0.000 0.223 102 D C -0.043 176.008 176.300 -0.415 0.000 1.144 102 D CA 0.417 54.225 54.000 -0.320 0.000 1.025 102 D CB -0.332 40.405 40.800 -0.105 0.000 1.085 102 D HN 0.478 nan 8.370 nan 0.000 0.506 103 I N 0.847 121.132 120.570 -0.474 0.000 2.787 103 I HA 0.620 5.010 4.170 0.365 0.000 0.294 103 I C -1.914 174.064 176.117 -0.232 0.000 1.365 103 I CA -0.567 60.506 61.300 -0.378 0.000 1.029 103 I CB 1.725 39.388 38.000 -0.561 0.000 1.313 103 I HN 0.238 nan 8.210 nan 0.000 0.431 104 A N 7.095 129.896 122.820 -0.032 0.000 2.572 104 A HA 0.824 5.364 4.320 0.365 0.000 0.295 104 A C -2.116 175.605 177.584 0.227 0.000 1.072 104 A CA -0.526 51.597 52.037 0.143 0.000 0.691 104 A CB 1.794 20.796 19.000 0.002 0.000 1.291 104 A HN 0.600 nan 8.150 nan 0.000 0.404 105 L N 1.514 122.913 121.223 0.294 0.000 2.346 105 L HA 0.602 5.162 4.340 0.365 0.000 0.276 105 L C -1.002 176.064 176.870 0.328 0.000 1.006 105 L CA -0.515 54.496 54.840 0.284 0.000 0.817 105 L CB 1.713 43.870 42.059 0.163 0.000 1.272 105 L HN 0.600 nan 8.230 nan 0.000 0.421 106 L N 3.498 124.895 121.223 0.289 0.000 2.325 106 L HA 0.558 5.117 4.340 0.365 0.000 0.281 106 L C -0.151 176.654 176.870 -0.109 0.000 1.004 106 L CA -0.518 54.381 54.840 0.098 0.000 0.823 106 L CB 1.738 43.822 42.059 0.042 0.000 1.236 106 L HN 0.575 nan 8.230 nan 0.000 0.415 107 R N 3.595 123.796 120.500 -0.498 0.000 2.265 107 R HA 0.560 5.120 4.340 0.365 0.000 0.314 107 R C -0.791 175.209 176.300 -0.500 0.000 1.053 107 R CA -0.499 54.977 56.100 -1.040 0.000 0.931 107 R CB 0.786 30.294 30.300 -1.321 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.582 124.550 121.223 -0.424 0.000 2.399 108 L HA 0.294 4.854 4.340 0.365 0.000 0.266 108 L C 1.409 178.157 176.870 -0.203 0.000 1.114 108 L CA -0.385 54.317 54.840 -0.230 0.000 0.804 108 L CB 1.396 43.357 42.059 -0.162 0.000 1.146 108 L HN 0.836 nan 8.230 nan 0.000 0.451 109 A N 1.698 124.441 122.820 -0.129 0.000 2.015 109 A HA -0.036 4.503 4.320 0.365 0.000 0.219 109 A C 0.710 178.244 177.584 -0.083 0.000 1.163 109 A CA 1.142 53.120 52.037 -0.097 0.000 0.646 109 A CB -0.080 18.884 19.000 -0.060 0.000 0.806 109 A HN 0.773 nan 8.150 nan 0.000 0.448 110 Q N -1.472 118.281 119.800 -0.079 0.000 2.456 110 Q HA 0.563 5.123 4.340 0.365 0.000 0.283 110 Q C -0.893 175.069 176.000 -0.063 0.000 1.084 110 Q CA -0.338 55.430 55.803 -0.059 0.000 0.801 110 Q CB 2.029 30.744 28.738 -0.039 0.000 1.434 110 Q HN 0.148 nan 8.270 nan 0.000 0.419 111 S N 0.571 116.245 115.700 -0.044 0.000 2.523 111 S HA 0.428 5.117 4.470 0.365 0.000 0.275 111 S C -0.119 174.471 174.600 -0.018 0.000 1.281 111 S CA -0.750 57.433 58.200 -0.029 0.000 1.050 111 S CB 0.395 63.587 63.200 -0.013 0.000 0.937 111 S HN 0.453 nan 8.310 nan 0.000 0.492 112 V N 2.305 122.212 119.914 -0.012 0.000 2.953 112 V HA 0.527 4.866 4.120 0.365 0.000 0.304 112 V C 0.299 176.395 176.094 0.005 0.000 1.073 112 V CA -0.534 61.761 62.300 -0.008 0.000 1.064 112 V CB 0.707 32.525 31.823 -0.008 0.000 1.047 112 V HN 0.696 nan 8.190 nan 0.000 0.478 113 T N 5.394 119.951 114.554 0.005 0.000 2.806 113 T HA 0.534 5.103 4.350 0.365 0.000 0.290 113 T C -0.028 174.685 174.700 0.022 0.000 0.966 113 T CA -0.249 61.858 62.100 0.013 0.000 1.060 113 T CB 0.600 69.475 68.868 0.012 0.000 0.927 113 T HN 0.600 nan 8.240 nan 0.000 0.485 114 L N 4.626 125.863 121.223 0.022 0.000 2.371 114 L HA 0.521 5.080 4.340 0.365 0.000 0.272 114 L C 0.488 177.370 176.870 0.019 0.000 1.124 114 L CA -0.581 54.273 54.840 0.024 0.000 0.816 114 L CB 0.417 42.487 42.059 0.020 0.000 1.129 114 L HN 0.818 nan 8.230 nan 0.000 0.448 115 N N -1.101 117.609 118.700 0.016 0.000 3.449 115 N HA 0.081 5.040 4.740 0.365 0.000 0.312 115 N C 0.153 175.614 175.510 -0.082 0.000 1.557 115 N CA -0.215 52.831 53.050 -0.008 0.000 0.864 115 N CB 0.417 38.934 38.487 0.050 0.000 1.799 115 N HN 0.308 nan 8.380 nan 0.000 0.554 116 S N -2.005 113.561 115.700 -0.224 0.000 2.507 116 S HA -0.055 4.634 4.470 0.365 0.000 0.235 116 S C 0.445 174.744 174.600 -0.502 0.000 0.988 116 S CA 0.620 58.580 58.200 -0.400 0.000 0.944 116 S CB -0.790 62.089 63.200 -0.535 0.000 0.762 116 S HN 0.542 nan 8.310 nan 0.000 0.526 117 Y N 0.803 121.092 120.300 -0.018 0.000 2.462 117 Y HA 0.507 5.274 4.550 0.360 0.000 0.261 117 Y C 0.291 176.204 175.900 0.021 0.000 1.146 117 Y CA -0.544 57.555 58.100 -0.003 0.000 1.283 117 Y CB 0.551 39.010 38.460 -0.002 0.000 1.090 117 Y HN 0.119 nan 8.280 nan 0.000 0.526 118 V N 1.812 121.792 119.914 0.108 0.000 2.509 118 V HA 0.397 4.736 4.120 0.365 0.000 0.289 118 V C -0.768 175.359 176.094 0.055 0.000 1.026 118 V CA -0.781 61.573 62.300 0.090 0.000 0.872 118 V CB 1.361 33.232 31.823 0.079 0.000 1.017 118 V HN -0.017 nan 8.190 nan 0.000 0.436 119 Q N 3.101 122.938 119.800 0.063 0.000 2.456 119 Q HA 0.615 5.174 4.340 0.365 0.000 0.284 119 Q C -0.974 175.072 176.000 0.075 0.000 1.061 119 Q CA -0.787 55.047 55.803 0.053 0.000 0.799 119 Q CB 3.347 32.107 28.738 0.035 0.000 1.445 119 Q HN 0.601 nan 8.270 nan 0.000 0.411 120 L N 0.840 122.104 121.223 0.069 0.000 2.416 120 L HA 0.368 4.927 4.340 0.365 0.000 0.272 120 L C 1.046 177.974 176.870 0.096 0.000 1.161 120 L CA -0.330 54.558 54.840 0.080 0.000 0.845 120 L CB 0.313 42.411 42.059 0.066 0.000 1.119 120 L HN 0.654 nan 8.230 nan 0.000 0.464 121 G N 2.372 111.239 108.800 0.110 0.000 2.442 121 G HA2 0.375 4.554 3.960 0.365 0.000 0.249 121 G HA3 0.375 4.554 3.960 0.365 0.000 0.249 121 G C -0.369 174.592 174.900 0.102 0.000 1.263 121 G CA -0.416 44.763 45.100 0.131 0.000 0.846 121 G HN 0.341 nan 8.290 nan 0.000 0.555 122 V N 3.611 123.596 119.914 0.118 0.000 2.406 122 V HA 0.254 4.593 4.120 0.365 0.000 0.272 122 V C 0.531 176.661 176.094 0.060 0.000 1.043 122 V CA -0.323 62.029 62.300 0.087 0.000 0.915 122 V CB 0.829 32.716 31.823 0.106 0.000 0.988 122 V HN 0.474 nan 8.190 nan 0.000 0.466 123 L N 7.505 128.739 121.223 0.018 0.000 2.360 123 L HA 0.528 5.087 4.340 0.365 0.000 0.271 123 L C -2.081 174.744 176.870 -0.075 0.000 1.057 123 L CA -1.864 52.958 54.840 -0.031 0.000 0.803 123 L CB 1.534 43.582 42.059 -0.019 0.000 1.207 123 L HN 0.406 nan 8.230 nan 0.000 0.445 124 P HA 0.171 nan 4.420 nan 0.000 0.274 124 P C -0.764 176.477 177.300 -0.097 0.000 1.246 124 P CA -0.546 62.426 63.100 -0.213 0.000 0.795 124 P CB 0.478 31.874 31.700 -0.507 0.000 1.006 125 R N 0.290 120.760 120.500 -0.051 0.000 2.643 125 R HA 0.340 4.899 4.340 0.365 0.000 0.270 125 R C 0.356 176.641 176.300 -0.025 0.000 1.061 125 R CA -0.241 55.845 56.100 -0.024 0.000 1.107 125 R CB 0.145 30.442 30.300 -0.005 0.000 0.999 125 R HN 0.562 nan 8.270 nan 0.000 0.460 126 A N 1.280 124.091 122.820 -0.016 0.000 2.567 126 A HA 0.293 4.833 4.320 0.365 0.000 0.240 126 A C 1.336 178.912 177.584 -0.013 0.000 1.053 126 A CA 0.921 52.950 52.037 -0.013 0.000 0.755 126 A CB -0.331 18.665 19.000 -0.007 0.000 0.978 126 A HN 0.950 nan 8.150 nan 0.000 0.507 127 G N 1.990 110.779 108.800 -0.018 0.000 2.199 127 G HA2 -0.224 3.955 3.960 0.365 0.000 0.254 127 G HA3 -0.224 3.955 3.960 0.365 0.000 0.254 127 G C 0.491 175.389 174.900 -0.002 0.000 0.982 127 G CA 0.509 45.598 45.100 -0.018 0.000 0.632 127 G HN 1.267 nan 8.290 nan 0.000 0.529 128 T N 2.361 116.922 114.554 0.012 0.000 2.902 128 T HA 0.478 5.047 4.350 0.365 0.000 0.301 128 T C 0.372 175.114 174.700 0.069 0.000 1.012 128 T CA 0.420 62.548 62.100 0.047 0.000 1.151 128 T CB 1.073 69.990 68.868 0.082 0.000 0.946 128 T HN 0.255 nan 8.240 nan 0.000 0.542 129 I N 4.042 124.645 120.570 0.056 0.000 2.436 129 I HA 0.359 4.748 4.170 0.365 0.000 0.289 129 I C 0.150 176.286 176.117 0.032 0.000 1.010 129 I CA -0.850 60.478 61.300 0.046 0.000 1.098 129 I CB 1.532 39.541 38.000 0.015 0.000 1.266 129 I HN 0.493 nan 8.210 nan 0.000 0.434 130 L N 4.414 125.643 121.223 0.010 0.000 2.395 130 L HA 0.510 5.069 4.340 0.365 0.000 0.269 130 L C 0.984 177.833 176.870 -0.035 0.000 1.133 130 L CA -0.568 54.244 54.840 -0.046 0.000 0.812 130 L CB 1.082 43.055 42.059 -0.144 0.000 1.125 130 L HN 0.702 nan 8.230 nan 0.000 0.452 131 A N 2.498 125.296 122.820 -0.036 0.000 2.466 131 A HA 0.026 4.565 4.320 0.365 0.000 0.238 131 A C 0.205 177.768 177.584 -0.036 0.000 1.074 131 A CA -0.229 51.792 52.037 -0.027 0.000 0.774 131 A CB -0.105 18.881 19.000 -0.023 0.000 1.015 131 A HN 0.812 nan 8.150 nan 0.000 0.498 132 N N 0.546 119.230 118.700 -0.027 0.000 2.353 132 N HA -0.039 4.921 4.740 0.365 0.000 0.248 132 N C 0.520 176.007 175.510 -0.038 0.000 1.240 132 N CA 1.466 54.496 53.050 -0.034 0.000 0.862 132 N CB -0.049 38.419 38.487 -0.030 0.000 1.086 132 N HN 0.755 nan 8.380 nan 0.000 0.453 133 N N 0.145 118.815 118.700 -0.048 0.000 2.776 133 N HA -0.210 4.749 4.740 0.365 0.000 0.250 133 N C -1.336 174.138 175.510 -0.060 0.000 1.112 133 N CA 0.921 53.941 53.050 -0.050 0.000 0.733 133 N CB -1.264 37.211 38.487 -0.020 0.000 1.097 133 N HN 0.441 nan 8.380 nan 0.000 0.558 134 S N 0.953 116.602 115.700 -0.085 0.000 2.576 134 S HA 0.324 5.013 4.470 0.365 0.000 0.276 134 S C -2.279 172.244 174.600 -0.128 0.000 1.339 134 S CA -0.656 57.488 58.200 -0.093 0.000 1.039 134 S CB 1.085 64.210 63.200 -0.124 0.000 0.902 134 S HN 0.176 nan 8.310 nan 0.000 0.516 135 P HA 0.364 nan 4.420 nan 0.000 0.282 135 P C -1.014 176.252 177.300 -0.057 0.000 1.274 135 P CA -0.222 62.861 63.100 -0.028 0.000 0.770 135 P CB 0.059 31.878 31.700 0.198 0.000 0.867 136 c N 3.645 122.088 118.600 -0.262 0.000 3.090 136 c HA 0.552 5.341 4.570 0.365 0.000 0.305 136 c C -0.903 173.024 174.090 -0.272 0.000 1.292 136 c CA -0.444 55.812 56.329 -0.122 0.000 1.482 136 c CB 1.508 43.881 42.510 -0.228 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.867 121.173 120.300 0.010 0.000 2.376 137 Y HA 0.642 5.409 4.550 0.362 0.000 0.340 137 Y C 0.130 175.926 175.900 -0.173 0.000 0.965 137 Y CA -0.489 57.571 58.100 -0.067 0.000 1.078 137 Y CB 1.293 39.663 38.460 -0.151 0.000 1.193 137 Y HN 0.628 nan 8.280 nan 0.000 0.452 138 I N 3.551 124.124 120.570 0.005 0.000 2.440 138 I HA 0.472 4.861 4.170 0.365 0.000 0.294 138 I C -0.367 175.694 176.117 -0.093 0.000 0.995 138 I CA -0.096 61.192 61.300 -0.020 0.000 1.306 138 I CB 0.918 38.984 38.000 0.110 0.000 1.407 138 I HN 0.792 nan 8.210 nan 0.000 0.501 139 T N 2.736 117.192 114.554 -0.164 0.000 2.906 139 T HA 0.926 5.495 4.350 0.365 0.000 0.295 139 T C -0.386 174.200 174.700 -0.190 0.000 1.061 139 T CA -0.512 61.431 62.100 -0.261 0.000 1.000 139 T CB 1.911 70.488 68.868 -0.485 0.000 1.103 139 T HN 1.045 nan 8.240 nan 0.000 0.486 140 G N -0.076 108.549 108.800 -0.291 0.000 2.313 140 G HA2 0.355 4.534 3.960 0.365 0.000 0.296 140 G HA3 0.355 4.534 3.960 0.365 0.000 0.296 140 G C -1.179 173.517 174.900 -0.339 0.000 1.356 140 G CA -0.844 44.107 45.100 -0.248 0.000 0.833 140 G HN 0.672 nan 8.290 nan 0.000 0.552 141 W N 1.108 122.359 121.300 -0.082 0.000 3.102 141 W HA 0.376 5.130 4.660 0.157 0.000 0.401 141 W C 1.186 177.632 176.519 -0.122 0.000 1.070 141 W CA -0.098 57.126 57.345 -0.203 0.000 1.921 141 W CB 0.756 29.906 29.460 -0.517 0.000 1.118 141 W HN 0.827 nan 8.180 nan 0.000 0.647 142 G N 1.093 110.002 108.800 0.182 0.000 2.683 142 G HA2 0.263 4.443 3.960 0.365 0.000 0.260 142 G HA3 0.263 4.443 3.960 0.365 0.000 0.260 142 G C 0.105 175.078 174.900 0.122 0.000 1.238 142 G CA -0.638 44.570 45.100 0.180 0.000 0.934 142 G HN -0.053 nan 8.290 nan 0.000 0.534 143 L N -0.269 121.024 121.223 0.116 0.000 2.514 143 L HA 0.072 4.632 4.340 0.365 0.000 0.280 143 L C 2.004 178.916 176.870 0.070 0.000 1.223 143 L CA 0.432 55.326 54.840 0.090 0.000 0.864 143 L CB 0.634 42.744 42.059 0.084 0.000 1.118 143 L HN 0.781 nan 8.230 nan 0.000 0.494 144 T N -0.909 113.680 114.554 0.059 0.000 3.086 144 T HA 0.224 4.793 4.350 0.365 0.000 0.250 144 T C 0.781 175.508 174.700 0.045 0.000 1.074 144 T CA -0.057 62.072 62.100 0.049 0.000 0.988 144 T CB 0.268 69.162 68.868 0.043 0.000 0.988 144 T HN 0.600 nan 8.240 nan 0.000 0.530 148 N N 0.322 119.048 118.700 0.044 0.000 2.714 148 N HA -0.159 4.800 4.740 0.365 0.000 0.250 148 N C 0.605 176.140 175.510 0.042 0.000 1.117 148 N CA 1.510 54.585 53.050 0.042 0.000 0.719 148 N CB -0.921 37.587 38.487 0.034 0.000 1.081 148 N HN 0.923 nan 8.380 nan 0.000 0.557 149 G N -0.206 108.622 108.800 0.047 0.000 2.882 149 G HA2 0.509 4.689 3.960 0.365 0.000 0.164 149 G HA3 0.509 4.689 3.960 0.365 0.000 0.164 149 G C 0.056 174.988 174.900 0.054 0.000 1.429 149 G CA 0.079 45.207 45.100 0.047 0.000 1.059 149 G HN 0.342 nan 8.290 nan 0.000 0.581 150 Q N -1.159 118.674 119.800 0.056 0.000 2.451 150 Q HA 0.614 5.173 4.340 0.365 0.000 0.281 150 Q C -0.868 175.175 176.000 0.071 0.000 1.099 150 Q CA -0.923 54.918 55.803 0.062 0.000 0.806 150 Q CB 1.830 30.599 28.738 0.052 0.000 1.419 150 Q HN 0.358 nan 8.270 nan 0.000 0.427 151 L N 1.513 122.785 121.223 0.083 0.000 2.506 151 L HA 0.257 4.816 4.340 0.365 0.000 0.281 151 L C 0.523 177.440 176.870 0.078 0.000 1.228 151 L CA -0.144 54.751 54.840 0.092 0.000 0.850 151 L CB 0.247 42.361 42.059 0.091 0.000 1.110 151 L HN 0.860 nan 8.230 nan 0.000 0.496 152 A N 2.690 125.566 122.820 0.093 0.000 2.425 152 A HA 0.117 4.656 4.320 0.365 0.000 0.242 152 A C 0.838 178.500 177.584 0.129 0.000 1.077 152 A CA -0.077 52.016 52.037 0.093 0.000 0.781 152 A CB 0.459 19.502 19.000 0.071 0.000 1.020 152 A HN 0.912 nan 8.150 nan 0.000 0.494 153 Q N -0.299 119.560 119.800 0.098 0.000 2.163 153 Q HA 0.010 4.569 4.340 0.365 0.000 0.198 153 Q C 0.536 176.624 176.000 0.147 0.000 0.954 153 Q CA 1.395 57.253 55.803 0.091 0.000 0.851 153 Q CB 0.008 28.777 28.738 0.052 0.000 0.928 153 Q HN 0.941 nan 8.270 nan 0.000 0.459 154 T N -1.497 113.108 114.554 0.085 0.000 2.888 154 T HA 0.450 5.019 4.350 0.365 0.000 0.284 154 T C -0.304 174.259 174.700 -0.230 0.000 1.017 154 T CA -0.953 61.100 62.100 -0.079 0.000 1.022 154 T CB 1.602 70.376 68.868 -0.157 0.000 1.013 154 T HN -0.005 nan 8.240 nan 0.000 0.465 155 L N 2.682 123.572 121.223 -0.555 0.000 2.540 155 L HA 0.218 4.777 4.340 0.365 0.000 0.276 155 L C 0.052 176.672 176.870 -0.417 0.000 1.212 155 L CA 0.794 55.096 54.840 -0.898 0.000 0.893 155 L CB -0.071 41.517 42.059 -0.785 0.000 1.138 155 L HN 0.636 nan 8.230 nan 0.000 0.491 156 Q N 4.634 124.209 119.800 -0.375 0.000 2.257 156 Q HA 0.445 5.004 4.340 0.365 0.000 0.262 156 Q C -1.032 174.891 176.000 -0.127 0.000 0.997 156 Q CA -0.563 55.146 55.803 -0.158 0.000 0.873 156 Q CB 2.025 30.704 28.738 -0.099 0.000 1.312 156 Q HN 0.756 nan 8.270 nan 0.000 0.450 157 Q N -0.716 119.078 119.800 -0.011 0.000 2.397 157 Q HA 0.885 5.444 4.340 0.365 0.000 0.275 157 Q C -1.660 174.440 176.000 0.168 0.000 1.090 157 Q CA -1.138 54.690 55.803 0.042 0.000 0.809 157 Q CB 2.280 31.071 28.738 0.088 0.000 1.362 157 Q HN 0.529 nan 8.270 nan 0.000 0.431 158 A N 1.746 124.700 122.820 0.223 0.000 2.455 158 A HA 0.473 5.013 4.320 0.365 0.000 0.300 158 A C -2.081 175.614 177.584 0.185 0.000 1.040 158 A CA -0.655 51.515 52.037 0.221 0.000 0.697 158 A CB 1.282 20.352 19.000 0.116 0.000 1.265 158 A HN 0.716 nan 8.150 nan 0.000 0.407 159 Y N 2.795 123.053 120.300 -0.070 0.000 2.480 159 Y HA 0.535 5.303 4.550 0.364 0.000 0.341 159 Y C -0.700 175.086 175.900 -0.190 0.000 1.031 159 Y CA -0.223 57.636 58.100 -0.402 0.000 1.295 159 Y CB 0.323 38.579 38.460 -0.339 0.000 1.162 159 Y HN 0.482 nan 8.280 nan 0.000 0.523 160 L N 10.256 131.125 121.223 -0.589 0.000 2.401 160 L HA 0.380 4.939 4.340 0.365 0.000 0.263 160 L C -2.431 174.138 176.870 -0.501 0.000 1.004 160 L CA -2.102 52.507 54.840 -0.386 0.000 0.881 160 L CB 1.609 43.578 42.059 -0.151 0.000 1.219 160 L HN 0.516 nan 8.230 nan 0.000 0.441 161 P HA 0.113 nan 4.420 nan 0.000 0.274 161 P C -0.050 177.128 177.300 -0.203 0.000 1.231 161 P CA -0.178 62.688 63.100 -0.391 0.000 0.790 161 P CB 0.773 32.310 31.700 -0.271 0.000 0.951 162 T N -1.281 113.172 114.554 -0.169 0.000 2.898 162 T HA 0.290 4.859 4.350 0.365 0.000 0.301 162 T C 0.107 174.773 174.700 -0.057 0.000 1.049 162 T CA -0.463 61.573 62.100 -0.105 0.000 1.095 162 T CB 0.073 68.875 68.868 -0.109 0.000 0.976 162 T HN 0.164 nan 8.240 nan 0.000 0.539 163 V N 3.850 123.750 119.914 -0.023 0.000 2.407 163 V HA 0.319 4.658 4.120 0.365 0.000 0.291 163 V C 0.069 176.142 176.094 -0.035 0.000 1.018 163 V CA -1.103 61.177 62.300 -0.033 0.000 0.842 163 V CB 1.005 32.827 31.823 -0.002 0.000 0.996 163 V HN 1.146 nan 8.190 nan 0.000 0.426 164 D N 2.895 123.267 120.400 -0.047 0.000 2.361 164 D HA -0.062 4.797 4.640 0.365 0.000 0.239 164 D C 1.063 177.369 176.300 0.010 0.000 1.200 164 D CA -0.183 53.816 54.000 -0.002 0.000 0.915 164 D CB 0.674 41.477 40.800 0.004 0.000 1.170 164 D HN 0.458 nan 8.370 nan 0.000 0.444 165 Y N 1.054 121.330 120.300 -0.040 0.000 2.151 165 Y HA -0.222 4.546 4.550 0.364 0.000 0.284 165 Y C 2.460 178.337 175.900 -0.037 0.000 1.166 165 Y CA 2.712 60.795 58.100 -0.027 0.000 1.163 165 Y CB -0.706 37.744 38.460 -0.016 0.000 0.974 165 Y HN 0.497 nan 8.280 nan 0.000 0.511 166 A N 0.262 123.038 122.820 -0.073 0.000 1.940 166 A HA -0.198 4.341 4.320 0.365 0.000 0.219 166 A C 2.306 179.748 177.584 -0.237 0.000 1.176 166 A CA 2.218 54.160 52.037 -0.158 0.000 0.631 166 A CB -1.058 17.921 19.000 -0.036 0.000 0.814 166 A HN 0.604 nan 8.150 nan 0.000 0.446 167 I N -0.306 120.112 120.570 -0.255 0.000 2.339 167 I HA -0.202 4.187 4.170 0.365 0.000 0.245 167 I C 2.699 178.485 176.117 -0.552 0.000 1.096 167 I CA 1.161 62.215 61.300 -0.410 0.000 1.408 167 I CB -0.402 37.328 38.000 -0.450 0.000 1.092 167 I HN 0.631 nan 8.210 nan 0.000 0.423 168 C N -0.053 119.019 119.300 -0.379 0.000 2.456 168 C HA 0.047 4.726 4.460 0.365 0.000 0.279 168 C C 2.009 176.989 174.990 -0.016 0.000 1.427 168 C CA -0.057 58.865 59.018 -0.160 0.000 1.778 168 C CB -1.812 25.952 27.740 0.040 0.000 1.842 168 C HN 0.509 nan 8.230 nan 0.000 0.531 169 S N 1.463 117.012 115.700 -0.252 0.000 3.700 169 S HA 0.321 5.010 4.470 0.365 0.000 0.192 169 S C 1.075 175.601 174.600 -0.122 0.000 1.430 169 S CA 0.536 58.600 58.200 -0.226 0.000 0.999 169 S CB -0.625 62.188 63.200 -0.645 0.000 1.411 169 S HN 1.236 nan 8.310 nan 0.000 0.491 170 S N 0.234 115.974 115.700 0.066 0.000 2.523 170 S HA -0.348 4.342 4.470 0.365 0.000 0.320 170 S C 0.678 175.200 174.600 -0.130 0.000 1.112 170 S CA 1.717 59.898 58.200 -0.032 0.000 1.119 170 S CB -1.431 61.741 63.200 -0.048 0.000 0.607 170 S HN 0.783 nan 8.310 nan 0.000 0.510 171 Y N -0.978 119.266 120.300 -0.095 0.000 3.115 171 Y HA 0.481 5.249 4.550 0.364 0.000 0.252 171 Y C 1.871 177.656 175.900 -0.192 0.000 0.907 171 Y CA -0.093 57.919 58.100 -0.146 0.000 1.261 171 Y CB -0.662 37.782 38.460 -0.026 0.000 1.128 171 Y HN 0.198 nan 8.280 nan 0.000 0.541 172 W N 0.375 121.790 121.300 0.192 0.000 3.211 172 W HA 0.345 5.224 4.660 0.367 0.000 0.292 172 W C 1.232 177.797 176.519 0.076 0.000 1.268 172 W CA 0.723 58.141 57.345 0.122 0.000 1.702 172 W CB -0.173 29.373 29.460 0.143 0.000 1.092 172 W HN 0.655 nan 8.180 nan 0.000 0.643 173 G N 1.225 110.167 108.800 0.237 0.000 2.594 173 G HA2 -0.415 3.764 3.960 0.365 0.000 0.297 173 G HA3 -0.415 3.764 3.960 0.365 0.000 0.297 173 G C 0.952 175.932 174.900 0.134 0.000 1.273 173 G CA 0.880 46.062 45.100 0.136 0.000 0.974 173 G HN 0.369 nan 8.290 nan 0.000 0.552 174 S N -0.558 115.207 115.700 0.109 0.000 2.701 174 S HA 0.181 4.870 4.470 0.365 0.000 0.220 174 S C 1.862 176.535 174.600 0.122 0.000 0.954 174 S CA 1.464 59.726 58.200 0.103 0.000 0.936 174 S CB 0.039 63.285 63.200 0.077 0.000 0.777 174 S HN 0.861 nan 8.310 nan 0.000 0.518 175 T N 1.751 116.410 114.554 0.176 0.000 2.788 175 T HA 0.006 4.575 4.350 0.365 0.000 0.268 175 T C 0.922 175.706 174.700 0.140 0.000 1.044 175 T CA 0.830 63.030 62.100 0.168 0.000 1.139 175 T CB -0.233 68.835 68.868 0.334 0.000 0.867 175 T HN 0.402 nan 8.240 nan 0.000 0.454 176 V N 1.990 122.006 119.914 0.170 0.000 2.732 176 V HA 0.373 4.712 4.120 0.365 0.000 0.297 176 V C -0.443 175.777 176.094 0.210 0.000 1.060 176 V CA -0.400 61.978 62.300 0.130 0.000 1.038 176 V CB 1.035 32.913 31.823 0.090 0.000 1.003 176 V HN 0.137 nan 8.190 nan 0.000 0.481 177 K N 3.800 124.311 120.400 0.186 0.000 2.352 177 K HA 0.358 4.897 4.320 0.365 0.000 0.240 177 K C 0.383 177.030 176.600 0.078 0.000 1.017 177 K CA -0.810 55.572 56.287 0.158 0.000 0.851 177 K CB 1.099 33.608 32.500 0.015 0.000 1.261 177 K HN 0.600 nan 8.250 nan 0.000 0.451 178 N N 0.393 118.976 118.700 -0.195 0.000 2.520 178 N HA -0.121 4.838 4.740 0.365 0.000 0.185 178 N C 0.716 176.132 175.510 -0.158 0.000 1.068 178 N CA 0.981 53.810 53.050 -0.368 0.000 0.911 178 N CB 0.133 38.284 38.487 -0.560 0.000 0.961 178 N HN 0.516 nan 8.380 nan 0.000 0.446 179 S N -1.265 114.372 115.700 -0.104 0.000 2.701 179 S HA 0.216 4.905 4.470 0.365 0.000 0.220 179 S C 0.452 175.074 174.600 0.036 0.000 0.954 179 S CA -0.239 57.926 58.200 -0.057 0.000 0.936 179 S CB -0.275 62.864 63.200 -0.102 0.000 0.777 179 S HN 0.147 nan 8.310 nan 0.000 0.518 180 M N 0.841 120.458 119.600 0.030 0.000 2.716 180 M HA 0.560 5.259 4.480 0.365 0.000 0.307 180 M C -1.294 175.045 176.300 0.064 0.000 1.223 180 M CA -0.826 54.502 55.300 0.046 0.000 0.871 180 M CB 2.489 35.092 32.600 0.004 0.000 1.739 180 M HN -0.122 nan 8.290 nan 0.000 0.475 181 V N 0.644 120.610 119.914 0.086 0.000 2.555 181 V HA 0.441 4.780 4.120 0.365 0.000 0.302 181 V C -0.868 175.313 176.094 0.144 0.000 1.038 181 V CA -0.769 61.586 62.300 0.092 0.000 0.887 181 V CB 1.779 33.628 31.823 0.044 0.000 0.991 181 V HN 0.948 nan 8.190 nan 0.000 0.434 182 C N 3.775 123.138 119.300 0.104 0.000 2.376 182 C HA 0.957 5.637 4.460 0.365 0.000 0.335 182 C C 0.472 175.546 174.990 0.139 0.000 1.229 182 C CA -0.485 58.616 59.018 0.138 0.000 1.867 182 C CB 0.599 28.412 27.740 0.122 0.000 2.319 182 C HN 1.055 nan 8.230 nan 0.000 0.515 183 A N 2.279 125.233 122.820 0.222 0.000 2.520 183 A HA 0.908 5.447 4.320 0.365 0.000 0.298 183 A C 0.068 177.731 177.584 0.131 0.000 1.051 183 A CA 0.492 52.591 52.037 0.102 0.000 0.690 183 A CB 0.914 19.895 19.000 -0.032 0.000 1.281 183 A HN 2.403 nan 8.150 nan 0.000 0.402 184 G N 0.950 109.776 108.800 0.043 0.000 2.545 184 G HA2 0.423 4.602 3.960 0.365 0.000 0.240 184 G HA3 0.423 4.602 3.960 0.365 0.000 0.240 184 G C 1.434 176.386 174.900 0.088 0.000 1.172 184 G CA 1.429 46.556 45.100 0.045 0.000 0.949 184 G HN 2.866 nan 8.290 nan 0.000 0.574 185 G N -0.228 108.626 108.800 0.089 0.000 2.136 185 G HA2 -0.032 4.147 3.960 0.365 0.000 0.242 185 G HA3 -0.032 4.147 3.960 0.365 0.000 0.242 185 G C 0.823 175.738 174.900 0.024 0.000 0.989 185 G CA 1.496 46.638 45.100 0.069 0.000 0.682 185 G HN 2.247 nan 8.290 nan 0.000 0.522 186 D N -0.010 120.407 120.400 0.028 0.000 2.355 186 D HA 0.325 5.185 4.640 0.365 0.000 0.218 186 D C 1.763 178.065 176.300 0.003 0.000 1.004 186 D CA 0.788 54.799 54.000 0.017 0.000 0.880 186 D CB -0.644 40.174 40.800 0.031 0.000 0.911 186 D HN 1.647 nan 8.370 nan 0.000 0.528 187 G N 0.889 109.688 108.800 -0.002 0.000 2.132 187 G HA2 -0.329 3.850 3.960 0.365 0.000 0.228 187 G HA3 -0.329 3.850 3.960 0.365 0.000 0.228 187 G C 0.056 174.960 174.900 0.007 0.000 1.000 187 G CA -0.138 44.956 45.100 -0.009 0.000 0.693 187 G HN 0.456 nan 8.290 nan 0.000 0.515 188 R N -0.085 120.441 120.500 0.044 0.000 2.465 188 R HA 0.234 4.793 4.340 0.365 0.000 0.273 188 R C 0.576 176.908 176.300 0.053 0.000 0.952 188 R CA 1.581 57.713 56.100 0.053 0.000 1.103 188 R CB 0.227 30.564 30.300 0.062 0.000 0.861 188 R HN 0.747 nan 8.270 nan 0.000 0.425 189 S N 0.236 115.971 115.700 0.058 0.000 2.597 189 S HA 0.411 5.101 4.470 0.365 0.000 0.274 189 S C -0.373 174.263 174.600 0.060 0.000 1.132 189 S CA -0.339 57.898 58.200 0.062 0.000 0.835 189 S CB 1.211 64.445 63.200 0.055 0.000 1.092 189 S HN 0.774 nan 8.310 nan 0.000 0.457 190 G N 0.681 109.511 108.800 0.051 0.000 2.667 190 G HA2 0.517 4.697 3.960 0.365 0.000 0.250 190 G HA3 0.517 4.697 3.960 0.365 0.000 0.250 190 G C 0.079 175.002 174.900 0.038 0.000 1.212 190 G CA 0.255 45.374 45.100 0.032 0.000 0.874 190 G HN 1.062 nan 8.290 nan 0.000 0.561 191 c N -1.350 117.282 118.600 0.053 0.000 3.316 191 c HA 0.541 5.330 4.570 0.365 0.000 0.360 191 c C -0.581 173.566 174.090 0.094 0.000 1.560 191 c CA -0.697 55.675 56.329 0.070 0.000 1.229 191 c CB 1.046 43.599 42.510 0.071 0.000 1.823 191 c HN 0.821 nan 8.230 nan 0.000 0.440 192 Q N 0.594 120.457 119.800 0.105 0.000 2.315 192 Q HA 0.425 4.984 4.340 0.365 0.000 0.289 192 Q C 1.019 177.118 176.000 0.165 0.000 1.044 192 Q CA 2.039 57.920 55.803 0.130 0.000 0.920 192 Q CB 0.279 29.088 28.738 0.117 0.000 1.214 192 Q HN 1.488 nan 8.270 nan 0.000 0.392 193 G N 2.206 111.124 108.800 0.197 0.000 2.217 193 G HA2 -0.251 3.928 3.960 0.365 0.000 0.246 193 G HA3 -0.251 3.928 3.960 0.365 0.000 0.246 193 G C 0.452 175.553 174.900 0.336 0.000 0.990 193 G CA 0.231 45.504 45.100 0.287 0.000 0.627 193 G HN 0.651 nan 8.290 nan 0.000 0.522 194 D N 0.813 121.341 120.400 0.214 0.000 2.346 194 D HA 0.181 5.041 4.640 0.365 0.000 0.206 194 D C 1.373 177.745 176.300 0.120 0.000 1.001 194 D CA 0.664 54.767 54.000 0.172 0.000 0.871 194 D CB 0.113 40.974 40.800 0.102 0.000 0.943 194 D HN 0.360 nan 8.370 nan 0.000 0.518 195 S N -0.468 115.296 115.700 0.107 0.000 2.558 195 S HA 0.293 4.982 4.470 0.365 0.000 0.291 195 S C 1.559 176.144 174.600 -0.025 0.000 1.306 195 S CA 0.844 59.076 58.200 0.053 0.000 1.056 195 S CB 0.984 64.260 63.200 0.128 0.000 0.836 195 S HN 0.477 nan 8.310 nan 0.000 0.504 196 G N 2.041 110.802 108.800 -0.065 0.000 2.268 196 G HA2 -0.189 3.990 3.960 0.365 0.000 0.240 196 G HA3 -0.189 3.990 3.960 0.365 0.000 0.240 196 G C 0.435 175.336 174.900 0.003 0.000 1.010 196 G CA -0.008 45.047 45.100 -0.075 0.000 0.618 196 G HN 1.120 nan 8.290 nan 0.000 0.516 197 G N 0.870 109.697 108.800 0.046 0.000 2.588 197 G HA2 0.642 4.822 3.960 0.365 0.000 0.281 197 G HA3 0.642 4.822 3.960 0.365 0.000 0.281 197 G C -2.103 172.804 174.900 0.011 0.000 1.236 197 G CA -0.354 44.776 45.100 0.052 0.000 0.969 197 G HN 0.357 nan 8.290 nan 0.000 0.504 198 P HA 0.278 nan 4.420 nan 0.000 0.281 198 P C -1.036 176.039 177.300 -0.375 0.000 1.249 198 P CA -0.526 62.397 63.100 -0.294 0.000 0.810 198 P CB 1.944 33.280 31.700 -0.607 0.000 1.008 199 L N 4.070 125.055 121.223 -0.397 0.000 2.280 199 L HA 0.356 4.915 4.340 0.365 0.000 0.287 199 L C -0.223 176.424 176.870 -0.371 0.000 1.023 199 L CA -0.378 54.160 54.840 -0.503 0.000 0.819 199 L CB 0.143 41.642 42.059 -0.932 0.000 1.212 199 L HN 0.348 nan 8.230 nan 0.000 0.420 200 H N 4.532 123.524 119.070 -0.130 0.000 2.552 200 H HA 0.397 5.168 4.556 0.359 0.000 0.311 200 H C -0.839 174.644 175.328 0.258 0.000 1.071 200 H CA -0.547 55.548 56.048 0.078 0.000 1.307 200 H CB 1.127 30.853 29.762 -0.059 0.000 1.416 200 H HN 0.583 nan 8.280 nan 0.000 0.464 201 c N 4.054 122.897 118.600 0.405 0.000 2.455 201 c HA 0.216 5.005 4.570 0.365 0.000 0.320 201 c C 0.223 174.389 174.090 0.127 0.000 1.226 201 c CA -0.915 55.523 56.329 0.182 0.000 1.569 201 c CB 1.373 43.738 42.510 -0.242 0.000 2.200 201 c HN 0.631 nan 8.230 nan 0.000 0.491 202 L N 4.242 125.420 121.223 -0.076 0.000 2.278 202 L HA 0.690 5.250 4.340 0.365 0.000 0.287 202 L C -0.566 176.200 176.870 -0.173 0.000 1.072 202 L CA 0.520 55.132 54.840 -0.380 0.000 0.819 202 L CB 0.510 42.262 42.059 -0.510 0.000 1.176 202 L HN 0.558 nan 8.230 nan 0.000 0.435 203 V N 5.420 125.269 119.914 -0.108 0.000 2.623 203 V HA 0.406 4.745 4.120 0.365 0.000 0.304 203 V C -0.064 176.013 176.094 -0.028 0.000 1.054 203 V CA -0.985 61.288 62.300 -0.044 0.000 0.882 203 V CB 1.636 33.475 31.823 0.026 0.000 1.002 203 V HN 0.786 nan 8.190 nan 0.000 0.424 204 N N 3.742 122.425 118.700 -0.029 0.000 2.727 204 N HA -0.228 4.731 4.740 0.365 0.000 0.249 204 N C 1.205 176.697 175.510 -0.029 0.000 1.048 204 N CA 1.658 54.696 53.050 -0.020 0.000 0.714 204 N CB -0.923 37.563 38.487 -0.002 0.000 0.959 204 N HN 1.626 nan 8.380 nan 0.000 0.544 205 G N -1.866 106.899 108.800 -0.058 0.000 2.199 205 G HA2 -0.311 3.869 3.960 0.365 0.000 0.254 205 G HA3 -0.311 3.869 3.960 0.365 0.000 0.254 205 G C -0.198 174.654 174.900 -0.079 0.000 0.982 205 G CA 0.565 45.626 45.100 -0.065 0.000 0.632 205 G HN 0.441 nan 8.290 nan 0.000 0.529 206 Q N -0.653 119.104 119.800 -0.071 0.000 2.365 206 Q HA 0.581 5.140 4.340 0.365 0.000 0.269 206 Q C -0.911 175.065 176.000 -0.039 0.000 1.061 206 Q CA -0.823 54.968 55.803 -0.022 0.000 0.816 206 Q CB 1.562 30.324 28.738 0.041 0.000 1.325 206 Q HN 0.285 nan 8.270 nan 0.000 0.446 207 Y N 0.417 120.799 120.300 0.137 0.000 2.359 207 Y HA 0.451 5.224 4.550 0.371 0.000 0.330 207 Y C 0.407 176.440 175.900 0.223 0.000 1.143 207 Y CA 0.086 58.317 58.100 0.218 0.000 1.318 207 Y CB 1.164 39.803 38.460 0.298 0.000 1.234 207 Y HN 0.611 nan 8.280 nan 0.000 0.522 208 A N 2.003 125.079 122.820 0.426 0.000 2.515 208 A HA 0.728 5.267 4.320 0.365 0.000 0.296 208 A C -1.541 176.253 177.584 0.350 0.000 1.094 208 A CA -0.820 51.410 52.037 0.321 0.000 0.718 208 A CB 1.063 20.194 19.000 0.218 0.000 1.307 208 A HN 0.440 nan 8.150 nan 0.000 0.408 209 V N 3.073 123.091 119.914 0.174 0.000 2.356 209 V HA 0.175 4.514 4.120 0.365 0.000 0.258 209 V C 0.806 176.900 176.094 0.001 0.000 1.065 209 V CA 0.042 62.379 62.300 0.061 0.000 0.935 209 V CB -0.320 31.502 31.823 -0.001 0.000 1.061 209 V HN 1.000 nan 8.190 nan 0.000 0.484 210 H N 3.143 122.179 119.070 -0.057 0.000 2.562 210 H HA 0.257 5.031 4.556 0.363 0.000 0.267 210 H C 1.086 176.367 175.328 -0.078 0.000 0.959 210 H CA 0.693 56.708 56.048 -0.055 0.000 1.204 210 H CB 1.369 31.090 29.762 -0.069 0.000 1.430 210 H HN 0.687 nan 8.280 nan 0.000 0.545 211 G N 0.467 109.243 108.800 -0.040 0.000 2.612 211 G HA2 0.446 4.625 3.960 0.365 0.000 0.298 211 G HA3 0.446 4.625 3.960 0.365 0.000 0.298 211 G C -1.365 173.570 174.900 0.059 0.000 1.336 211 G CA -0.355 44.735 45.100 -0.016 0.000 0.953 211 G HN -0.022 nan 8.290 nan 0.000 0.482 212 V N 1.276 121.276 119.914 0.144 0.000 2.357 212 V HA 0.345 4.684 4.120 0.365 0.000 0.284 212 V C 0.462 176.650 176.094 0.156 0.000 1.018 212 V CA -0.655 61.709 62.300 0.106 0.000 0.841 212 V CB 1.354 33.172 31.823 -0.007 0.000 0.991 212 V HN 0.813 nan 8.190 nan 0.000 0.437 213 T N 3.576 118.224 114.554 0.157 0.000 2.871 213 T HA 0.061 4.630 4.350 0.365 0.000 0.296 213 T C 1.028 175.655 174.700 -0.123 0.000 0.998 213 T CA 0.850 62.876 62.100 -0.124 0.000 1.162 213 T CB 0.971 69.795 68.868 -0.074 0.000 0.947 213 T HN 0.838 nan 8.240 nan 0.000 0.536 214 S N 2.435 117.989 115.700 -0.243 0.000 2.979 214 S HA 0.451 5.140 4.470 0.365 0.000 0.243 214 S C -0.155 174.517 174.600 0.120 0.000 1.036 214 S CA -0.389 57.825 58.200 0.023 0.000 0.846 214 S CB 0.224 63.437 63.200 0.022 0.000 0.806 214 S HN 0.680 nan 8.310 nan 0.000 0.568 215 F N 0.218 120.038 119.950 -0.216 0.000 2.686 215 F HA 0.730 5.474 4.527 0.362 0.000 0.311 215 F C -0.127 175.582 175.800 -0.151 0.000 1.128 215 F CA -0.650 57.242 58.000 -0.181 0.000 0.946 215 F CB 1.172 40.054 39.000 -0.197 0.000 1.336 215 F HN 0.039 nan 8.300 nan 0.000 0.457 216 V N -0.028 120.017 119.914 0.219 0.000 5.486 216 V HA 0.582 4.921 4.120 0.365 0.000 0.127 216 V C 1.012 177.430 176.094 0.540 0.000 0.885 216 V CA -0.212 62.271 62.300 0.304 0.000 1.394 216 V CB 0.332 32.250 31.823 0.160 0.000 2.448 216 V HN 0.841 nan 8.190 nan 0.000 0.355 217 R N -0.624 119.962 120.500 0.144 0.000 2.250 217 R HA 0.486 5.046 4.340 0.365 0.000 0.194 217 R C 2.169 178.496 176.300 0.045 0.000 0.927 217 R CA 0.374 56.522 56.100 0.080 0.000 1.052 217 R CB 0.100 30.433 30.300 0.055 0.000 1.055 217 R HN 0.478 nan 8.270 nan 0.000 0.537 218 L N 0.055 121.292 121.223 0.023 0.000 2.141 218 L HA 0.036 4.595 4.340 0.365 0.000 0.209 218 L C 0.979 177.856 176.870 0.011 0.000 1.094 218 L CA 0.920 55.761 54.840 0.002 0.000 0.763 218 L CB -0.002 42.040 42.059 -0.030 0.000 0.908 218 L HN 0.275 nan 8.230 nan 0.000 0.437 219 G N -3.368 105.447 108.800 0.025 0.000 2.368 219 G HA2 0.088 4.267 3.960 0.365 0.000 0.293 219 G HA3 0.088 4.267 3.960 0.365 0.000 0.293 219 G C -0.778 174.151 174.900 0.048 0.000 1.467 219 G CA -0.564 44.554 45.100 0.030 0.000 0.804 219 G HN -0.185 nan 8.290 nan 0.000 0.535 220 c N 0.261 118.891 118.600 0.050 0.000 2.511 220 c HA 0.513 5.303 4.570 0.365 0.000 0.300 220 c C 0.554 174.675 174.090 0.051 0.000 1.393 220 c CA 0.230 56.595 56.329 0.060 0.000 1.637 220 c CB -2.458 40.086 42.510 0.056 0.000 1.637 220 c HN 0.823 nan 8.230 nan 0.000 0.595 221 V N -0.548 119.356 119.914 -0.016 0.000 2.402 221 V HA -0.013 4.326 4.120 0.365 0.000 0.262 221 V C -0.058 175.981 176.094 -0.092 0.000 1.828 221 V CA -0.589 61.675 62.300 -0.060 0.000 0.730 221 V CB -0.329 31.442 31.823 -0.086 0.000 1.288 221 V HN 0.295 nan 8.190 nan 0.000 0.484 222 T N 6.049 120.540 114.554 -0.105 0.000 2.928 222 T HA 0.355 4.924 4.350 0.365 0.000 0.305 222 T C 0.985 175.539 174.700 -0.244 0.000 1.035 222 T CA 0.701 62.721 62.100 -0.133 0.000 1.145 222 T CB 0.200 69.000 68.868 -0.114 0.000 0.963 222 T HN 0.851 nan 8.240 nan 0.000 0.545 223 R N 0.253 120.567 120.500 -0.311 0.000 3.953 223 R HA -0.131 4.428 4.340 0.365 0.000 0.340 223 R C -0.427 175.573 176.300 -0.500 0.000 1.195 223 R CA 0.726 56.448 56.100 -0.631 0.000 0.929 223 R CB -0.887 28.846 30.300 -0.945 0.000 1.402 223 R HN 0.428 nan 8.270 nan 0.000 0.540 224 K N 0.562 120.778 120.400 -0.307 0.000 2.762 224 K HA 0.262 4.801 4.320 0.365 0.000 0.180 224 K C -2.426 174.256 176.600 0.137 0.000 1.067 224 K CA -1.690 54.382 56.287 -0.358 0.000 0.973 224 K CB 1.511 33.712 32.500 -0.500 0.000 1.290 224 K HN 0.037 nan 8.250 nan 0.000 0.604 225 P HA -0.029 nan 4.420 nan 0.000 0.268 225 P C -0.111 177.393 177.300 0.340 0.000 1.208 225 P CA 0.067 63.360 63.100 0.322 0.000 0.777 225 P CB 0.365 32.260 31.700 0.326 0.000 0.875 226 T N 1.067 115.710 114.554 0.147 0.000 2.940 226 T HA 0.178 4.747 4.350 0.365 0.000 0.309 226 T C 0.329 174.838 174.700 -0.317 0.000 1.056 226 T CA 0.011 62.043 62.100 -0.113 0.000 1.137 226 T CB 0.013 68.786 68.868 -0.158 0.000 0.976 226 T HN 0.112 nan 8.240 nan 0.000 0.547 227 V N 3.987 123.429 119.914 -0.786 0.000 2.513 227 V HA 0.600 4.939 4.120 0.365 0.000 0.299 227 V C -0.612 174.913 176.094 -0.949 0.000 1.035 227 V CA -0.798 60.962 62.300 -0.899 0.000 0.889 227 V CB 1.082 31.871 31.823 -1.723 0.000 0.988 227 V HN 0.752 nan 8.190 nan 0.000 0.440 228 F N 0.574 120.333 119.950 -0.317 0.000 2.563 228 F HA 0.493 5.232 4.527 0.353 0.000 0.316 228 F C 0.778 176.501 175.800 -0.127 0.000 1.076 228 F CA -0.793 57.098 58.000 -0.181 0.000 0.921 228 F CB 1.878 40.808 39.000 -0.117 0.000 1.209 228 F HN 0.331 nan 8.300 nan 0.000 0.462 229 T N 1.875 116.469 114.554 0.067 0.000 2.902 229 T HA 0.071 4.640 4.350 0.365 0.000 0.301 229 T C 0.225 174.993 174.700 0.113 0.000 1.012 229 T CA -0.243 61.883 62.100 0.043 0.000 1.151 229 T CB 0.209 69.021 68.868 -0.093 0.000 0.946 229 T HN 0.461 nan 8.240 nan 0.000 0.542 230 R N 3.519 124.116 120.500 0.162 0.000 2.248 230 R HA 0.209 4.768 4.340 0.365 0.000 0.337 230 R C 0.983 177.415 176.300 0.219 0.000 1.085 230 R CA -0.292 55.900 56.100 0.152 0.000 0.934 230 R CB -0.058 30.305 30.300 0.105 0.000 1.034 230 R HN 0.527 nan 8.270 nan 0.000 0.465 231 V N 3.014 123.012 119.914 0.140 0.000 2.392 231 V HA -0.272 4.067 4.120 0.365 0.000 0.249 231 V C 2.138 178.316 176.094 0.140 0.000 1.059 231 V CA 2.305 64.693 62.300 0.147 0.000 1.051 231 V CB -0.354 31.491 31.823 0.036 0.000 0.658 231 V HN 0.931 nan 8.190 nan 0.000 0.455 232 S N 0.689 116.416 115.700 0.046 0.000 2.507 232 S HA 0.017 4.707 4.470 0.365 0.000 0.235 232 S C 1.812 176.412 174.600 -0.000 0.000 0.988 232 S CA 0.947 59.150 58.200 0.004 0.000 0.944 232 S CB -0.257 62.924 63.200 -0.030 0.000 0.762 232 S HN 0.566 nan 8.310 nan 0.000 0.526 233 A N -0.182 122.630 122.820 -0.014 0.000 2.208 233 A HA 0.336 4.875 4.320 0.365 0.000 0.209 233 A C 1.028 178.363 177.584 -0.414 0.000 1.161 233 A CA 0.245 52.142 52.037 -0.233 0.000 0.782 233 A CB -0.446 18.334 19.000 -0.368 0.000 0.816 233 A HN 0.654 nan 8.150 nan 0.000 0.477 234 Y N -1.237 119.109 120.300 0.077 0.000 2.641 234 Y HA 0.256 5.030 4.550 0.374 0.000 0.248 234 Y C 1.500 177.516 175.900 0.194 0.000 1.170 234 Y CA -0.792 57.413 58.100 0.174 0.000 1.201 234 Y CB 0.438 39.010 38.460 0.187 0.000 1.232 234 Y HN 0.127 nan 8.280 nan 0.000 0.537 235 I N 0.047 120.725 120.570 0.180 0.000 2.179 235 I HA -0.288 4.101 4.170 0.365 0.000 0.242 235 I C 2.447 178.618 176.117 0.090 0.000 1.088 235 I CA 1.927 63.293 61.300 0.110 0.000 1.357 235 I CB -1.343 36.683 38.000 0.042 0.000 1.051 235 I HN 0.285 nan 8.210 nan 0.000 0.409 236 S N -0.050 115.707 115.700 0.094 0.000 2.368 236 S HA -0.255 4.435 4.470 0.365 0.000 0.225 236 S C 1.913 176.567 174.600 0.091 0.000 1.030 236 S CA 0.886 59.126 58.200 0.066 0.000 0.999 236 S CB -1.206 62.031 63.200 0.061 0.000 0.844 236 S HN 0.585 nan 8.310 nan 0.000 0.459 237 W N 2.427 123.747 121.300 0.032 0.000 2.333 237 W HA -0.029 4.845 4.660 0.356 0.000 0.316 237 W C 1.836 178.339 176.519 -0.027 0.000 1.215 237 W CA 1.373 58.737 57.345 0.030 0.000 1.278 237 W CB -0.556 29.014 29.460 0.183 0.000 1.154 237 W HN 0.253 nan 8.180 nan 0.000 0.486 238 I N 1.000 121.556 120.570 -0.022 0.000 2.127 238 I HA -0.418 3.971 4.170 0.365 0.000 0.241 238 I C 2.195 178.062 176.117 -0.418 0.000 1.075 238 I CA 1.803 62.911 61.300 -0.319 0.000 1.334 238 I CB -0.864 37.105 38.000 -0.051 0.000 1.040 238 I HN 0.053 nan 8.210 nan 0.000 0.405 239 N N 0.939 119.494 118.700 -0.242 0.000 2.166 239 N HA -0.152 4.807 4.740 0.365 0.000 0.186 239 N C 1.573 176.917 175.510 -0.278 0.000 1.019 239 N CA 1.161 54.072 53.050 -0.233 0.000 0.856 239 N CB -0.583 37.827 38.487 -0.128 0.000 0.993 239 N HN 0.351 nan 8.380 nan 0.000 0.426 240 N N 0.424 118.957 118.700 -0.278 0.000 2.142 240 N HA -0.064 4.895 4.740 0.365 0.000 0.186 240 N C 1.841 177.130 175.510 -0.367 0.000 1.023 240 N CA 0.503 53.395 53.050 -0.263 0.000 0.852 240 N CB -0.450 37.911 38.487 -0.210 0.000 0.998 240 N HN 0.036 nan 8.380 nan 0.000 0.424 241 V N 1.613 121.169 119.914 -0.596 0.000 2.307 241 V HA -0.135 4.204 4.120 0.365 0.000 0.245 241 V C 2.241 177.979 176.094 -0.594 0.000 1.045 241 V CA 1.137 63.057 62.300 -0.633 0.000 1.024 241 V CB -0.355 30.886 31.823 -0.971 0.000 0.651 241 V HN 0.214 nan 8.190 nan 0.000 0.449 242 I N 0.499 120.613 120.570 -0.761 0.000 2.226 242 I HA -0.221 4.168 4.170 0.365 0.000 0.245 242 I C 2.622 178.549 176.117 -0.316 0.000 1.100 242 I CA 1.454 62.275 61.300 -0.799 0.000 1.374 242 I CB -0.558 36.932 38.000 -0.849 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