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 1pp6_1_A DATA FIRST_RESID 5 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.631 175.510 0.202 0.000 1.280 5 N CA 0.000 53.140 53.050 0.149 0.000 0.885 5 N CB 0.000 38.593 38.487 0.176 0.000 1.341 6 V N -1.234 118.800 119.914 0.200 0.000 3.573 6 V HA 0.417 4.536 4.120 -0.000 0.000 0.270 6 V C 0.215 176.342 176.094 0.055 0.000 1.221 6 V CA 0.989 63.386 62.300 0.162 0.000 1.163 6 V CB -0.773 31.152 31.823 0.170 0.000 0.847 6 V HN 0.262 nan 8.190 nan 0.000 0.468 7 F N -0.305 119.635 119.950 -0.018 0.000 2.691 7 F HA 0.617 5.144 4.527 -0.001 0.000 0.334 7 F C 0.013 175.619 175.800 -0.323 0.000 1.107 7 F CA -1.022 56.836 58.000 -0.237 0.000 0.991 7 F CB 1.924 40.733 39.000 -0.320 0.000 1.400 7 F HN -0.135 nan 8.300 nan 0.000 0.503 8 Q N 2.217 121.719 119.800 -0.497 0.000 2.341 8 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 8 Q C -2.643 173.149 176.000 -0.346 0.000 1.013 8 Q CA -2.108 53.303 55.803 -0.653 0.000 0.798 8 Q CB 1.851 29.813 28.738 -1.293 0.000 1.253 8 Q HN 0.087 nan 8.270 nan 0.000 0.457 9 P HA 0.014 nan 4.420 nan 0.000 0.264 9 P C -1.296 175.945 177.300 -0.097 0.000 1.537 9 P CA 0.231 63.268 63.100 -0.105 0.000 1.189 9 P CB 0.260 31.936 31.700 -0.039 0.000 1.687 10 V N 4.329 124.173 119.914 -0.116 0.000 2.334 10 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 10 V C -0.308 175.815 176.094 0.047 0.000 1.016 10 V CA -0.468 61.820 62.300 -0.020 0.000 0.832 10 V CB 1.451 33.287 31.823 0.022 0.000 0.999 10 V HN 0.432 nan 8.190 nan 0.000 0.439 11 D N 3.035 123.453 120.400 0.031 0.000 2.736 11 D HA 0.181 4.821 4.640 -0.000 0.000 0.243 11 D C 0.063 176.375 176.300 0.020 0.000 1.304 11 D CA -0.623 53.395 54.000 0.030 0.000 0.934 11 D CB 1.667 42.455 40.800 -0.021 0.000 1.382 11 D HN 0.276 nan 8.370 nan 0.000 0.571 12 Q N 1.518 121.340 119.800 0.036 0.000 2.280 12 Q HA 0.109 4.448 4.340 -0.000 0.000 0.202 12 Q C -0.124 175.885 176.000 0.016 0.000 0.903 12 Q CA -0.221 55.596 55.803 0.023 0.000 0.948 12 Q CB 0.061 28.815 28.738 0.026 0.000 1.058 12 Q HN 0.626 nan 8.270 nan 0.000 0.493 13 L N 0.058 121.282 121.223 0.000 0.000 2.395 13 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 13 L C -2.285 174.557 176.870 -0.047 0.000 1.133 13 L CA -2.071 52.757 54.840 -0.020 0.000 0.812 13 L CB -0.571 41.440 42.059 -0.080 0.000 1.125 13 L HN -0.160 nan 8.230 nan 0.000 0.452 14 P HA 0.021 nan 4.420 nan 0.000 0.268 14 P C 0.243 177.508 177.300 -0.059 0.000 1.204 14 P CA -0.112 62.967 63.100 -0.034 0.000 0.768 14 P CB 0.732 32.423 31.700 -0.015 0.000 0.842 15 E N 2.862 123.033 120.200 -0.047 0.000 2.132 15 E HA -0.353 3.997 4.350 -0.000 0.000 0.218 15 E C 1.047 177.609 176.600 -0.063 0.000 1.058 15 E CA 2.205 58.574 56.400 -0.052 0.000 0.882 15 E CB -1.113 28.566 29.700 -0.034 0.000 0.774 15 E HN 0.533 nan 8.360 nan 0.000 0.467 16 D N 1.018 121.387 120.400 -0.051 0.000 2.239 16 D HA -0.205 4.435 4.640 -0.000 0.000 0.202 16 D C 2.136 178.390 176.300 -0.076 0.000 0.993 16 D CA 1.221 55.191 54.000 -0.050 0.000 0.874 16 D CB -0.292 40.487 40.800 -0.035 0.000 0.922 16 D HN 0.378 nan 8.370 nan 0.000 0.464 17 L N 0.024 121.174 121.223 -0.122 0.000 2.202 17 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 17 L C 2.735 179.415 176.870 -0.316 0.000 1.083 17 L CA 0.089 54.783 54.840 -0.244 0.000 0.790 17 L CB -0.141 41.728 42.059 -0.317 0.000 0.942 17 L HN -0.114 nan 8.230 nan 0.000 0.452 18 I N 0.619 121.060 120.570 -0.216 0.000 2.229 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.250 18 I C -0.512 175.532 176.117 -0.122 0.000 1.096 18 I CA 1.719 62.916 61.300 -0.171 0.000 1.358 18 I CB -1.276 36.665 38.000 -0.098 0.000 1.047 18 I HN 0.230 nan 8.210 nan 0.000 0.422 19 P HA -0.071 nan 4.420 nan 0.000 0.221 19 P C 1.628 178.928 177.300 -0.001 0.000 1.150 19 P CA 1.243 64.322 63.100 -0.035 0.000 0.800 19 P CB 0.102 31.787 31.700 -0.026 0.000 0.787 20 S N -1.247 114.442 115.700 -0.019 0.000 2.414 20 S HA -0.052 4.417 4.470 -0.000 0.000 0.227 20 S C 2.009 176.724 174.600 0.191 0.000 1.022 20 S CA 0.930 59.213 58.200 0.139 0.000 0.958 20 S CB -0.773 62.572 63.200 0.242 0.000 0.797 20 S HN 0.135 nan 8.310 nan 0.000 0.493 21 S N 2.167 117.802 115.700 -0.108 0.000 2.359 21 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 21 S C 1.792 176.441 174.600 0.082 0.000 1.038 21 S CA 1.260 59.428 58.200 -0.054 0.000 1.051 21 S CB -0.535 62.560 63.200 -0.174 0.000 0.944 21 S HN 0.423 nan 8.310 nan 0.000 0.433 22 I N 1.583 122.176 120.570 0.040 0.000 2.145 22 I HA -0.289 3.881 4.170 -0.000 0.000 0.244 22 I C 2.708 178.903 176.117 0.130 0.000 1.075 22 I CA 1.324 62.661 61.300 0.061 0.000 1.332 22 I CB -0.496 37.524 38.000 0.033 0.000 1.033 22 I HN 0.316 nan 8.210 nan 0.000 0.410 23 Q N 0.114 120.030 119.800 0.193 0.000 2.124 23 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 23 Q C 2.435 178.744 176.000 0.515 0.000 0.977 23 Q CA 1.230 57.203 55.803 0.282 0.000 0.850 23 Q CB -0.548 28.326 28.738 0.228 0.000 0.901 23 Q HN 0.413 nan 8.270 nan 0.000 0.429 24 V N 1.002 121.195 119.914 0.466 0.000 2.427 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 24 V C 2.281 178.486 176.094 0.184 0.000 1.051 24 V CA 1.168 63.628 62.300 0.267 0.000 1.048 24 V CB -0.520 31.390 31.823 0.145 0.000 0.666 24 V HN 0.234 nan 8.190 nan 0.000 0.456 25 L N 0.363 121.655 121.223 0.115 0.000 1.989 25 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 25 L C 2.423 179.316 176.870 0.040 0.000 1.071 25 L CA 2.015 56.857 54.840 0.004 0.000 0.749 25 L CB -0.827 41.243 42.059 0.018 0.000 0.890 25 L HN 0.201 nan 8.230 nan 0.000 0.431 26 K N -1.301 119.174 120.400 0.124 0.000 2.097 26 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 26 K C 2.129 178.838 176.600 0.181 0.000 1.049 26 K CA 1.505 57.867 56.287 0.125 0.000 0.933 26 K CB -0.561 32.011 32.500 0.120 0.000 0.717 26 K HN 0.273 nan 8.250 nan 0.000 0.442 27 F N 2.569 122.594 119.950 0.125 0.000 2.046 27 F HA -0.262 4.264 4.527 -0.000 0.000 0.297 27 F C 2.306 178.168 175.800 0.104 0.000 1.123 27 F CA 1.578 59.671 58.000 0.156 0.000 1.199 27 F CB -0.758 38.433 39.000 0.320 0.000 0.972 27 F HN -0.099 nan 8.300 nan 0.000 0.474 28 S N 0.331 116.035 115.700 0.007 0.000 2.359 28 S HA -0.184 4.285 4.470 -0.000 0.000 0.223 28 S C 2.328 176.853 174.600 -0.126 0.000 1.039 28 S CA 1.346 59.431 58.200 -0.192 0.000 1.042 28 S CB -1.499 61.286 63.200 -0.691 0.000 0.915 28 S HN 0.642 nan 8.310 nan 0.000 0.439 29 G N 1.498 110.250 108.800 -0.079 0.000 2.549 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.222 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.222 29 G C 1.261 176.152 174.900 -0.015 0.000 1.100 29 G CA 0.807 45.944 45.100 0.061 0.000 0.739 29 G HN 0.469 nan 8.290 nan 0.000 0.577 30 K N -0.809 119.470 120.400 -0.202 0.000 2.366 30 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 30 K C -0.229 176.113 176.600 -0.429 0.000 1.044 30 K CA 0.202 56.273 56.287 -0.359 0.000 0.973 30 K CB 0.106 32.280 32.500 -0.543 0.000 0.767 30 K HN 0.391 nan 8.250 nan 0.000 0.475 31 Y N 1.339 121.626 120.300 -0.021 0.000 2.804 31 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 31 Y C -0.364 175.476 175.900 -0.100 0.000 1.092 31 Y CA -0.480 57.559 58.100 -0.102 0.000 1.315 31 Y CB 0.173 38.504 38.460 -0.215 0.000 1.188 31 Y HN -0.169 nan 8.280 nan 0.000 0.512 32 L N 3.517 124.798 121.223 0.096 0.000 2.410 32 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 32 L C 0.374 177.289 176.870 0.075 0.000 0.983 32 L CA -0.965 53.927 54.840 0.086 0.000 0.822 32 L CB 2.302 44.410 42.059 0.081 0.000 1.285 32 L HN 0.413 nan 8.230 nan 0.000 0.409 33 K N 3.103 123.559 120.400 0.094 0.000 2.911 33 K HA 0.164 4.484 4.320 -0.000 0.000 0.239 33 K C 0.159 176.829 176.600 0.115 0.000 1.090 33 K CA -0.563 55.785 56.287 0.101 0.000 1.225 33 K CB -0.011 32.557 32.500 0.112 0.000 1.087 33 K HN 0.387 nan 8.250 nan 0.000 0.464 34 L N 2.094 123.364 121.223 0.078 0.000 2.714 34 L HA -0.175 4.164 4.340 -0.000 0.000 0.301 34 L C -0.551 176.358 176.870 0.065 0.000 1.248 34 L CA 1.555 56.426 54.840 0.051 0.000 0.885 34 L CB -0.104 41.972 42.059 0.028 0.000 1.143 34 L HN 0.650 nan 8.230 nan 0.000 0.500 35 E N 3.156 123.394 120.200 0.064 0.000 3.097 35 E HA 0.222 4.572 4.350 -0.000 0.000 0.325 35 E C -1.496 175.145 176.600 0.068 0.000 1.093 35 E CA -0.375 56.064 56.400 0.065 0.000 0.893 35 E CB 0.359 30.107 29.700 0.080 0.000 1.209 35 E HN 0.601 nan 8.360 nan 0.000 0.462 36 Q N 2.977 122.804 119.800 0.045 0.000 2.464 36 Q HA -0.189 4.150 4.340 -0.000 0.000 0.286 36 Q C -0.338 175.677 176.000 0.025 0.000 1.343 36 Q CA 1.235 57.061 55.803 0.038 0.000 0.772 36 Q CB -1.842 26.929 28.738 0.054 0.000 1.160 36 Q HN 0.942 nan 8.270 nan 0.000 0.422 37 D N -0.695 119.713 120.400 0.014 0.000 2.955 37 D HA -0.213 4.427 4.640 -0.000 0.000 0.226 37 D C -0.730 175.558 176.300 -0.020 0.000 1.178 37 D CA 2.144 56.145 54.000 0.002 0.000 0.808 37 D CB -0.182 40.624 40.800 0.010 0.000 1.099 37 D HN 0.627 nan 8.370 nan 0.000 0.421 38 K N -0.878 119.499 120.400 -0.039 0.000 2.477 38 K HA 0.823 5.143 4.320 -0.000 0.000 0.255 38 K C -0.987 175.489 176.600 -0.207 0.000 0.952 38 K CA -0.546 55.653 56.287 -0.147 0.000 0.826 38 K CB 2.283 34.714 32.500 -0.115 0.000 1.331 38 K HN 0.020 nan 8.250 nan 0.000 0.437 39 A N 2.176 124.761 122.820 -0.392 0.000 2.359 39 A HA 0.688 5.008 4.320 -0.000 0.000 0.303 39 A C -1.811 175.508 177.584 -0.442 0.000 1.066 39 A CA -0.557 51.318 52.037 -0.270 0.000 0.730 39 A CB 0.487 19.416 19.000 -0.120 0.000 1.211 39 A HN 0.610 nan 8.150 nan 0.000 0.439 40 Y N 0.649 120.992 120.300 0.072 0.000 2.462 40 Y HA 0.486 5.035 4.550 -0.000 0.000 0.346 40 Y C 0.058 176.034 175.900 0.126 0.000 0.976 40 Y CA -1.015 57.144 58.100 0.099 0.000 1.044 40 Y CB 1.642 40.161 38.460 0.099 0.000 1.230 40 Y HN 0.761 nan 8.280 nan 0.000 0.455 41 F N 2.859 122.868 119.950 0.097 0.000 2.626 41 F HA -0.011 4.516 4.527 -0.000 0.000 0.354 41 F C 0.507 176.312 175.800 0.008 0.000 1.168 41 F CA 0.595 58.576 58.000 -0.032 0.000 1.368 41 F CB 0.584 39.463 39.000 -0.202 0.000 1.092 41 F HN 0.485 nan 8.300 nan 0.000 0.612 42 D N 5.059 124.985 120.400 -0.790 0.000 2.458 42 D HA 0.059 4.698 4.640 -0.000 0.000 0.258 42 D C 0.222 176.090 176.300 -0.721 0.000 1.134 42 D CA -0.367 53.340 54.000 -0.489 0.000 0.915 42 D CB 0.061 40.724 40.800 -0.229 0.000 1.028 42 D HN 0.668 nan 8.370 nan 0.000 0.508 43 W N 2.571 123.669 121.300 -0.337 0.000 2.350 43 W HA -0.063 4.597 4.660 -0.000 0.000 0.289 43 W C -0.884 175.562 176.519 -0.123 0.000 1.215 43 W CA 0.595 57.874 57.345 -0.109 0.000 1.236 43 W CB -0.487 29.062 29.460 0.149 0.000 1.130 43 W HN 0.491 nan 8.180 nan 0.000 0.541 44 P HA -0.027 nan 4.420 nan 0.000 0.217 44 P C 1.785 179.003 177.300 -0.137 0.000 1.154 44 P CA 2.161 65.254 63.100 -0.012 0.000 0.841 44 P CB -0.337 31.358 31.700 -0.007 0.000 0.790 45 G N -0.609 108.058 108.800 -0.222 0.000 2.402 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 45 G C 1.244 175.644 174.900 -0.833 0.000 1.162 45 G CA 0.215 45.073 45.100 -0.403 0.000 0.777 45 G HN 0.215 nan 8.290 nan 0.000 0.539 46 F N 0.863 120.245 119.950 -0.947 0.000 2.748 46 F HA 0.317 4.843 4.527 -0.001 0.000 0.299 46 F C 2.260 177.850 175.800 -0.349 0.000 1.154 46 F CA 0.718 58.150 58.000 -0.947 0.000 1.446 46 F CB 0.197 38.784 39.000 -0.689 0.000 1.112 46 F HN 0.023 nan 8.300 nan 0.000 0.584 47 K N -0.352 119.892 120.400 -0.260 0.000 2.102 47 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 47 K C 2.220 178.672 176.600 -0.247 0.000 1.031 47 K CA 1.442 57.626 56.287 -0.172 0.000 0.962 47 K CB -0.508 31.959 32.500 -0.054 0.000 0.811 47 K HN 0.278 nan 8.250 nan 0.000 0.453 48 T N 0.298 114.724 114.554 -0.213 0.000 2.685 48 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 48 T C 2.062 176.679 174.700 -0.138 0.000 1.034 48 T CA 1.429 63.433 62.100 -0.160 0.000 1.149 48 T CB -0.606 68.185 68.868 -0.128 0.000 0.860 48 T HN 0.208 nan 8.240 nan 0.000 0.449 49 A N 1.788 124.464 122.820 -0.239 0.000 1.892 49 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 49 A C 2.469 180.114 177.584 0.102 0.000 1.188 49 A CA 1.757 53.756 52.037 -0.063 0.000 0.631 49 A CB -0.917 17.942 19.000 -0.236 0.000 0.822 49 A HN 0.612 nan 8.150 nan 0.000 0.447 50 I N -0.445 120.088 120.570 -0.061 0.000 2.113 50 I HA -0.207 3.963 4.170 -0.000 0.000 0.238 50 I C 0.656 176.820 176.117 0.079 0.000 1.070 50 I CA 1.355 62.688 61.300 0.056 0.000 1.332 50 I CB -0.626 37.334 38.000 -0.065 0.000 1.044 50 I HN 0.212 nan 8.210 nan 0.000 0.402 51 D N 1.266 121.637 120.400 -0.049 0.000 2.662 51 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 51 D C 0.414 176.708 176.300 -0.010 0.000 1.090 51 D CA 0.471 54.429 54.000 -0.069 0.000 1.118 51 D CB -0.240 40.459 40.800 -0.169 0.000 1.129 51 D HN 0.319 nan 8.370 nan 0.000 0.472 52 N N -0.599 118.139 118.700 0.062 0.000 2.535 52 N HA -0.123 4.617 4.740 -0.000 0.000 0.317 52 N C -0.590 174.984 175.510 0.107 0.000 0.622 52 N CA -0.562 52.529 53.050 0.068 0.000 1.016 52 N CB -0.117 38.419 38.487 0.082 0.000 2.143 52 N HN 0.127 nan 8.380 nan 0.000 1.529 53 Y N 3.963 124.295 120.300 0.054 0.000 3.001 53 Y HA -0.155 4.395 4.550 -0.001 0.000 0.374 53 Y C -0.679 175.241 175.900 0.032 0.000 1.222 53 Y CA 0.726 58.857 58.100 0.052 0.000 1.605 53 Y CB 0.047 38.543 38.460 0.060 0.000 1.091 53 Y HN -0.005 nan 8.280 nan 0.000 0.570 54 T N 6.073 120.231 114.554 -0.660 0.000 2.781 54 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 54 T C 0.244 174.410 174.700 -0.891 0.000 1.001 54 T CA 0.110 61.886 62.100 -0.539 0.000 0.950 54 T CB 0.616 69.308 68.868 -0.293 0.000 0.955 54 T HN 1.033 nan 8.240 nan 0.000 0.471 55 G N 2.102 110.536 108.800 -0.610 0.000 2.489 55 G HA2 0.458 4.417 3.960 -0.000 0.000 0.291 55 G HA3 0.458 4.417 3.960 -0.000 0.000 0.291 55 G C -0.531 174.386 174.900 0.028 0.000 1.487 55 G CA -0.804 44.106 45.100 -0.317 0.000 0.795 55 G HN 0.432 nan 8.290 nan 0.000 0.513 56 E N -0.431 119.822 120.200 0.089 0.000 2.413 56 E HA 0.108 4.457 4.350 -0.000 0.000 0.203 56 E C 1.290 177.995 176.600 0.176 0.000 0.957 56 E CA 0.761 57.228 56.400 0.111 0.000 0.950 56 E CB 0.449 30.190 29.700 0.070 0.000 0.957 56 E HN 0.521 nan 8.360 nan 0.000 0.497 57 D N 0.504 121.034 120.400 0.216 0.000 2.363 57 D HA -0.037 4.602 4.640 -0.000 0.000 0.220 57 D C 0.331 176.761 176.300 0.216 0.000 0.994 57 D CA 0.385 54.520 54.000 0.224 0.000 0.890 57 D CB 0.461 41.408 40.800 0.246 0.000 0.906 57 D HN 0.025 nan 8.370 nan 0.000 0.530 58 L N 0.058 121.429 121.223 0.247 0.000 2.464 58 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 58 L C -1.769 175.170 176.870 0.116 0.000 0.965 58 L CA -0.455 54.384 54.840 -0.002 0.000 0.833 58 L CB 2.001 43.851 42.059 -0.348 0.000 1.296 58 L HN -0.035 nan 8.230 nan 0.000 0.405 59 S N 5.172 120.894 115.700 0.037 0.000 2.720 59 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 59 S C -0.854 173.824 174.600 0.130 0.000 1.172 59 S CA -0.514 57.758 58.200 0.119 0.000 1.019 59 S CB 0.718 63.972 63.200 0.091 0.000 1.049 59 S HN 0.476 nan 8.310 nan 0.000 0.483 60 F N 5.180 125.171 119.950 0.069 0.000 2.595 60 F HA 0.322 4.848 4.527 -0.000 0.000 0.359 60 F C 1.211 177.076 175.800 0.107 0.000 1.147 60 F CA 1.135 59.190 58.000 0.091 0.000 1.341 60 F CB 0.734 39.785 39.000 0.085 0.000 1.104 60 F HN 0.789 nan 8.300 nan 0.000 0.603 61 D N 3.246 123.207 120.400 -0.731 0.000 2.480 61 D HA 0.114 4.754 4.640 -0.000 0.000 0.276 61 D C -0.676 175.373 176.300 -0.418 0.000 1.294 61 D CA -0.179 53.639 54.000 -0.303 0.000 0.829 61 D CB -0.002 40.773 40.800 -0.042 0.000 1.242 61 D HN 0.585 nan 8.370 nan 0.000 0.513 62 K N -0.801 118.957 120.400 -1.070 0.000 2.842 62 K HA 0.304 4.624 4.320 -0.000 0.000 0.291 62 K C -2.536 174.089 176.600 0.043 0.000 1.089 62 K CA -0.700 55.426 56.287 -0.268 0.000 0.883 62 K CB 1.243 33.761 32.500 0.030 0.000 1.423 62 K HN -0.061 nan 8.250 nan 0.000 0.368 63 Y N 1.339 121.784 120.300 0.242 0.000 2.677 63 Y HA 0.706 5.255 4.550 -0.001 0.000 0.334 63 Y C -1.618 174.402 175.900 0.200 0.000 1.154 63 Y CA -0.464 57.815 58.100 0.298 0.000 1.070 63 Y CB 2.252 40.915 38.460 0.339 0.000 1.294 63 Y HN 0.746 nan 8.280 nan 0.000 0.475 64 D N 1.089 120.954 120.400 -0.891 0.000 2.983 64 D HA 0.238 4.878 4.640 -0.000 0.000 0.269 64 D C -1.794 174.205 176.300 -0.502 0.000 1.121 64 D CA -0.335 53.367 54.000 -0.496 0.000 0.724 64 D CB 1.567 42.183 40.800 -0.306 0.000 1.381 64 D HN 0.717 nan 8.370 nan 0.000 0.442 65 Q N -0.200 119.531 119.800 -0.115 0.000 2.683 65 Q HA 0.781 5.120 4.340 -0.000 0.000 0.302 65 Q C -1.382 174.426 176.000 -0.319 0.000 1.042 65 Q CA -0.971 54.744 55.803 -0.147 0.000 0.773 65 Q CB 2.491 31.147 28.738 -0.136 0.000 1.508 65 Q HN 0.260 nan 8.270 nan 0.000 0.459 66 S N -0.405 114.985 115.700 -0.516 0.000 2.556 66 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 66 S C -1.906 172.480 174.600 -0.357 0.000 1.141 66 S CA -0.482 57.328 58.200 -0.650 0.000 0.883 66 S CB 1.649 63.939 63.200 -1.516 0.000 1.103 66 S HN 0.469 nan 8.310 nan 0.000 0.453 67 T N 4.453 118.877 114.554 -0.217 0.000 2.892 67 T HA 0.454 4.803 4.350 -0.000 0.000 0.311 67 T C -0.371 174.289 174.700 -0.066 0.000 1.033 67 T CA -0.305 61.731 62.100 -0.106 0.000 0.991 67 T CB 0.380 69.213 68.868 -0.059 0.000 0.981 67 T HN 0.574 nan 8.240 nan 0.000 0.457 68 I N 5.264 125.813 120.570 -0.035 0.000 2.276 68 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 68 I C 0.386 176.527 176.117 0.040 0.000 1.109 68 I CA -0.900 60.405 61.300 0.009 0.000 1.229 68 I CB 0.165 38.187 38.000 0.036 0.000 1.452 68 I HN 0.616 nan 8.210 nan 0.000 0.497 69 N N 7.054 125.770 118.700 0.028 0.000 2.458 69 N HA -0.016 4.724 4.740 -0.000 0.000 0.258 69 N C -0.108 175.431 175.510 0.048 0.000 1.219 69 N CA -0.457 52.613 53.050 0.034 0.000 0.902 69 N CB 0.490 38.988 38.487 0.017 0.000 1.076 69 N HN 0.552 nan 8.380 nan 0.000 0.455 70 Q N 0.367 120.198 119.800 0.052 0.000 2.380 70 Q HA -0.109 4.231 4.340 -0.000 0.000 0.338 70 Q C -0.448 175.570 176.000 0.030 0.000 1.193 70 Q CA 0.426 56.258 55.803 0.050 0.000 1.023 70 Q CB 0.065 28.816 28.738 0.022 0.000 1.252 70 Q HN 0.778 nan 8.270 nan 0.000 0.422 71 Q N -0.910 118.903 119.800 0.022 0.000 2.903 71 Q HA 0.224 4.564 4.340 -0.000 0.000 0.277 71 Q C -1.564 174.428 176.000 -0.012 0.000 0.933 71 Q CA -0.666 55.141 55.803 0.007 0.000 0.822 71 Q CB 0.505 29.262 28.738 0.031 0.000 1.693 71 Q HN 0.573 nan 8.270 nan 0.000 0.447 72 S N 1.471 117.152 115.700 -0.031 0.000 3.036 72 S HA 0.136 4.605 4.470 -0.000 0.000 0.301 72 S C -0.521 174.084 174.600 0.007 0.000 1.205 72 S CA -0.120 58.046 58.200 -0.056 0.000 0.999 72 S CB -0.273 62.886 63.200 -0.068 0.000 1.337 72 S HN 0.456 nan 8.310 nan 0.000 0.515 73 Q N 2.827 122.672 119.800 0.075 0.000 2.378 73 Q HA 0.532 4.872 4.340 -0.000 0.000 0.276 73 Q C -0.935 175.210 176.000 0.240 0.000 1.083 73 Q CA -1.101 54.789 55.803 0.145 0.000 0.856 73 Q CB 1.072 29.913 28.738 0.171 0.000 1.383 73 Q HN 0.654 nan 8.270 nan 0.000 0.458 74 E N 0.641 120.962 120.200 0.202 0.000 2.191 74 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 74 E C 0.456 177.167 176.600 0.184 0.000 0.972 74 E CA -0.820 55.715 56.400 0.224 0.000 0.804 74 E CB 1.747 31.525 29.700 0.130 0.000 1.110 74 E HN 0.447 nan 8.360 nan 0.000 0.394 75 V N 3.800 123.814 119.914 0.166 0.000 2.300 75 V HA -0.431 3.689 4.120 -0.000 0.000 0.247 75 V C 2.242 178.369 176.094 0.056 0.000 1.018 75 V CA 2.716 65.002 62.300 -0.022 0.000 1.089 75 V CB -1.430 30.412 31.823 0.033 0.000 0.741 75 V HN 1.070 nan 8.190 nan 0.000 0.500 76 G N -1.039 107.818 108.800 0.095 0.000 2.659 76 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 76 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 76 G C 1.420 176.368 174.900 0.081 0.000 1.105 76 G CA 1.460 46.616 45.100 0.094 0.000 0.727 76 G HN 0.927 nan 8.290 nan 0.000 0.583 77 A N 0.994 123.863 122.820 0.082 0.000 1.887 77 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 77 A C 2.367 180.000 177.584 0.081 0.000 1.198 77 A CA 1.489 53.573 52.037 0.078 0.000 0.628 77 A CB -0.310 18.743 19.000 0.088 0.000 0.847 77 A HN 0.528 nan 8.150 nan 0.000 0.449 78 M N -0.950 118.699 119.600 0.083 0.000 2.175 78 M HA -0.014 4.465 4.480 -0.000 0.000 0.264 78 M C 1.692 178.062 176.300 0.116 0.000 1.063 78 M CA 1.829 57.181 55.300 0.087 0.000 1.119 78 M CB -0.701 31.923 32.600 0.041 0.000 1.377 78 M HN 0.012 nan 8.290 nan 0.000 0.415 79 V N 1.608 121.606 119.914 0.140 0.000 2.237 79 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 79 V C 2.113 178.268 176.094 0.102 0.000 1.046 79 V CA 2.322 64.717 62.300 0.157 0.000 1.007 79 V CB -0.933 30.986 31.823 0.161 0.000 0.638 79 V HN 0.523 nan 8.190 nan 0.000 0.445 80 D N -0.642 119.805 120.400 0.077 0.000 2.311 80 D HA -0.179 4.460 4.640 -0.000 0.000 0.212 80 D C 2.125 178.458 176.300 0.055 0.000 0.972 80 D CA 1.120 55.151 54.000 0.052 0.000 0.887 80 D CB 0.107 40.929 40.800 0.037 0.000 0.915 80 D HN 0.443 nan 8.370 nan 0.000 0.497 81 K N 0.387 120.831 120.400 0.075 0.000 2.044 81 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 81 K C 2.322 178.990 176.600 0.114 0.000 1.045 81 K CA 0.167 56.501 56.287 0.078 0.000 0.951 81 K CB 0.129 32.674 32.500 0.075 0.000 0.738 81 K HN -0.004 nan 8.250 nan 0.000 0.443 82 I N 1.473 122.124 120.570 0.136 0.000 2.185 82 I HA -0.347 3.822 4.170 -0.000 0.000 0.246 82 I C 2.467 178.711 176.117 0.212 0.000 1.088 82 I CA 1.416 62.828 61.300 0.188 0.000 1.347 82 I CB -0.516 37.603 38.000 0.198 0.000 1.041 82 I HN 0.280 nan 8.210 nan 0.000 0.415 83 A N 0.800 123.702 122.820 0.137 0.000 1.865 83 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 83 A C 2.402 180.046 177.584 0.100 0.000 1.191 83 A CA 2.207 54.300 52.037 0.092 0.000 0.623 83 A CB -0.679 18.348 19.000 0.045 0.000 0.826 83 A HN 0.376 nan 8.150 nan 0.000 0.444 84 K N -1.489 118.954 120.400 0.071 0.000 2.034 84 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 84 K C 1.809 178.470 176.600 0.102 0.000 1.051 84 K CA 2.099 58.398 56.287 0.020 0.000 0.931 84 K CB -0.428 32.078 32.500 0.010 0.000 0.715 84 K HN 0.406 nan 8.250 nan 0.000 0.446 85 F N 1.727 121.686 119.950 0.016 0.000 2.011 85 F HA -0.253 4.273 4.527 -0.000 0.000 0.296 85 F C 1.907 177.727 175.800 0.033 0.000 1.144 85 F CA 1.787 59.792 58.000 0.008 0.000 1.185 85 F CB -0.735 38.275 39.000 0.018 0.000 0.961 85 F HN 0.010 nan 8.300 nan 0.000 0.485 86 L N -0.149 121.073 121.223 -0.000 0.000 2.051 86 L HA -0.350 3.990 4.340 -0.000 0.000 0.214 86 L C 2.792 179.648 176.870 -0.024 0.000 1.076 86 L CA 1.868 56.706 54.840 -0.004 0.000 0.758 86 L CB -1.304 40.835 42.059 0.133 0.000 0.890 86 L HN 0.444 nan 8.230 nan 0.000 0.433 87 H N 0.777 119.777 119.070 -0.116 0.000 2.253 87 H HA -0.194 4.361 4.556 -0.000 0.000 0.296 87 H C 1.744 176.969 175.328 -0.171 0.000 1.074 87 H CA 2.341 58.313 56.048 -0.126 0.000 1.263 87 H CB -0.184 29.523 29.762 -0.092 0.000 1.363 87 H HN 0.349 nan 8.280 nan 0.000 0.489 88 D N 1.027 121.564 120.400 0.228 0.000 2.078 88 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 88 D C 2.412 178.533 176.300 -0.300 0.000 0.990 88 D CA 1.497 55.523 54.000 0.043 0.000 0.827 88 D CB -0.975 39.825 40.800 -0.001 0.000 0.975 88 D HN 0.486 nan 8.370 nan 0.000 0.451 89 A N 0.642 123.097 122.820 -0.609 0.000 1.915 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 89 A C 0.879 177.794 177.584 -1.115 0.000 1.198 89 A CA 1.376 52.771 52.037 -1.070 0.000 0.647 89 A CB -0.754 17.079 19.000 -1.945 0.000 0.825 89 A HN 0.254 nan 8.150 nan 0.000 0.456 90 F N -1.673 118.043 119.950 -0.390 0.000 2.531 90 F HA 0.570 5.097 4.527 -0.000 0.000 0.333 90 F C 1.042 176.615 175.800 -0.379 0.000 1.292 90 F CA -0.299 57.484 58.000 -0.361 0.000 1.184 90 F CB 0.463 39.244 39.000 -0.366 0.000 1.426 90 F HN 0.139 nan 8.300 nan 0.000 0.559 91 A N 0.657 123.327 122.820 -0.251 0.000 2.258 91 A HA 0.316 4.635 4.320 -0.000 0.000 0.206 91 A C 2.029 179.452 177.584 -0.269 0.000 1.222 91 A CA 1.083 52.922 52.037 -0.330 0.000 0.822 91 A CB -0.511 18.337 19.000 -0.255 0.000 0.804 91 A HN 0.606 nan 8.150 nan 0.000 0.483 92 A N -1.462 121.204 122.820 -0.256 0.000 2.169 92 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 92 A C 1.447 178.700 177.584 -0.551 0.000 1.153 92 A CA 1.522 53.335 52.037 -0.373 0.000 0.756 92 A CB 0.115 18.871 19.000 -0.407 0.000 0.813 92 A HN 0.467 nan 8.150 nan 0.000 0.471 93 V N -2.244 117.431 119.914 -0.398 0.000 4.732 93 V HA 0.064 4.184 4.120 -0.000 0.000 0.145 93 V C 0.606 176.542 176.094 -0.263 0.000 1.249 93 V CA 0.197 62.292 62.300 -0.341 0.000 1.164 93 V CB -0.246 31.345 31.823 -0.387 0.000 1.415 93 V HN 0.014 nan 8.190 nan 0.000 0.617 94 V N 2.943 122.689 119.914 -0.281 0.000 2.814 94 V HA 0.197 4.316 4.120 -0.000 0.000 0.307 94 V C -0.474 175.451 176.094 -0.281 0.000 1.089 94 V CA 1.053 63.182 62.300 -0.284 0.000 1.212 94 V CB 0.230 31.904 31.823 -0.250 0.000 0.912 94 V HN 0.559 nan 8.190 nan 0.000 0.497 95 D N 2.689 122.985 120.400 -0.173 0.000 2.836 95 D HA 0.504 5.144 4.640 -0.000 0.000 0.215 95 D C -0.520 175.799 176.300 0.031 0.000 1.255 95 D CA -0.419 53.541 54.000 -0.067 0.000 0.822 95 D CB 2.264 42.998 40.800 -0.111 0.000 1.656 95 D HN 0.313 nan 8.370 nan 0.000 0.511 96 L N 0.465 121.777 121.223 0.147 0.000 7.336 96 L HA -0.299 4.041 4.340 -0.000 0.000 0.172 96 L C 1.615 178.499 176.870 0.024 0.000 1.169 96 L CA 1.028 55.908 54.840 0.066 0.000 1.369 96 L CB -1.407 40.667 42.059 0.026 0.000 2.701 96 L HN 0.555 nan 8.230 nan 0.000 1.115 97 S N -1.218 114.484 115.700 0.004 0.000 2.593 97 S HA 0.052 4.521 4.470 -0.000 0.000 0.217 97 S C 1.257 175.852 174.600 -0.009 0.000 0.966 97 S CA 0.115 58.313 58.200 -0.003 0.000 0.914 97 S CB -0.025 63.174 63.200 -0.001 0.000 0.776 97 S HN 0.392 nan 8.310 nan 0.000 0.523 98 K N 1.890 122.281 120.400 -0.014 0.000 2.585 98 K HA 0.016 4.336 4.320 -0.000 0.000 0.194 98 K C 1.485 178.067 176.600 -0.030 0.000 1.037 98 K CA 0.567 56.843 56.287 -0.019 0.000 0.964 98 K CB -0.331 32.157 32.500 -0.021 0.000 0.787 98 K HN 0.579 nan 8.250 nan 0.000 0.488 99 L N -5.006 116.188 121.223 -0.048 0.000 2.577 99 L HA 0.406 4.745 4.340 -0.000 0.000 0.225 99 L C 2.050 178.911 176.870 -0.016 0.000 1.053 99 L CA 0.433 55.233 54.840 -0.066 0.000 0.866 99 L CB -0.614 41.322 42.059 -0.206 0.000 1.132 99 L HN -0.218 nan 8.230 nan 0.000 0.486 100 A N 1.124 123.937 122.820 -0.011 0.000 2.084 100 A HA -0.009 4.310 4.320 -0.000 0.000 0.221 100 A C 2.404 179.990 177.584 0.004 0.000 1.161 100 A CA 1.969 54.010 52.037 0.007 0.000 0.653 100 A CB -0.627 18.381 19.000 0.012 0.000 0.802 100 A HN 0.615 nan 8.150 nan 0.000 0.457 101 A N -0.247 122.573 122.820 0.001 0.000 1.903 101 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 101 A C 1.983 179.564 177.584 -0.006 0.000 1.185 101 A CA 1.043 53.081 52.037 0.000 0.000 0.628 101 A CB -0.417 18.585 19.000 0.003 0.000 0.830 101 A HN 0.454 nan 8.150 nan 0.000 0.446 102 I N -0.157 120.421 120.570 0.012 0.000 2.394 102 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 102 I C 2.186 178.293 176.117 -0.017 0.000 1.136 102 I CA 1.022 62.337 61.300 0.026 0.000 1.425 102 I CB -0.276 37.784 38.000 0.099 0.000 1.079 102 I HN 0.286 nan 8.210 nan 0.000 0.425 103 I N 0.280 120.829 120.570 -0.036 0.000 2.162 103 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 103 I C 2.545 178.424 176.117 -0.397 0.000 1.076 103 I CA 1.248 62.424 61.300 -0.207 0.000 1.353 103 I CB -0.246 37.664 38.000 -0.150 0.000 1.063 103 I HN 0.187 nan 8.210 nan 0.000 0.408 104 L N 1.005 122.119 121.223 -0.183 0.000 2.051 104 L HA -0.319 4.021 4.340 -0.000 0.000 0.214 104 L C 2.187 179.029 176.870 -0.047 0.000 1.076 104 L CA 1.988 56.793 54.840 -0.059 0.000 0.758 104 L CB -0.514 41.558 42.059 0.022 0.000 0.890 104 L HN 0.356 nan 8.230 nan 0.000 0.433 105 N N -1.611 117.050 118.700 -0.064 0.000 2.149 105 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 105 N C 1.474 176.938 175.510 -0.076 0.000 1.019 105 N CA 1.695 54.718 53.050 -0.045 0.000 0.857 105 N CB -0.048 38.418 38.487 -0.036 0.000 0.997 105 N HN 0.427 nan 8.380 nan 0.000 0.426 106 T N 0.862 115.312 114.554 -0.173 0.000 2.674 106 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 106 T C 1.501 176.125 174.700 -0.127 0.000 1.039 106 T CA 0.915 62.873 62.100 -0.236 0.000 1.150 106 T CB -0.378 68.175 68.868 -0.526 0.000 0.864 106 T HN 0.116 nan 8.240 nan 0.000 0.427 107 F N 2.325 122.149 119.950 -0.210 0.000 2.095 107 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 107 F C 2.974 178.732 175.800 -0.070 0.000 1.104 107 F CA 1.309 59.212 58.000 -0.161 0.000 1.232 107 F CB -1.755 37.182 39.000 -0.105 0.000 0.987 107 F HN 0.278 nan 8.300 nan 0.000 0.475 108 T N -3.052 111.597 114.554 0.159 0.000 3.118 108 T HA -0.064 4.285 4.350 -0.000 0.000 0.260 108 T C 1.147 175.867 174.700 0.033 0.000 1.139 108 T CA 1.032 63.190 62.100 0.097 0.000 1.085 108 T CB -0.483 68.430 68.868 0.075 0.000 0.934 108 T HN 0.129 nan 8.240 nan 0.000 0.518 109 N N -0.055 118.637 118.700 -0.013 0.000 2.351 109 N HA 0.268 5.007 4.740 -0.000 0.000 0.254 109 N C 1.173 176.588 175.510 -0.160 0.000 1.241 109 N CA -0.287 52.713 53.050 -0.082 0.000 0.883 109 N CB -0.182 38.258 38.487 -0.078 0.000 1.202 109 N HN 0.084 nan 8.380 nan 0.000 0.512 110 L N 0.696 121.839 121.223 -0.133 0.000 1.978 110 L HA -0.218 4.122 4.340 -0.000 0.000 0.218 110 L C 1.960 178.553 176.870 -0.461 0.000 1.075 110 L CA 2.014 56.705 54.840 -0.249 0.000 0.767 110 L CB -0.883 41.122 42.059 -0.090 0.000 0.890 110 L HN 0.507 nan 8.230 nan 0.000 0.434 111 E N -0.292 119.499 120.200 -0.682 0.000 2.110 111 E HA -0.344 4.006 4.350 -0.000 0.000 0.225 111 E C 1.981 178.037 176.600 -0.908 0.000 1.063 111 E CA 2.543 58.021 56.400 -1.536 0.000 0.906 111 E CB -0.160 28.758 29.700 -1.304 0.000 0.795 111 E HN 0.515 nan 8.360 nan 0.000 0.479 112 E N -0.262 119.616 120.200 -0.537 0.000 2.007 112 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 112 E C 2.126 178.539 176.600 -0.311 0.000 0.999 112 E CA 1.348 57.538 56.400 -0.351 0.000 0.811 112 E CB -0.105 29.451 29.700 -0.239 0.000 0.762 112 E HN 0.197 nan 8.360 nan 0.000 0.450 113 E N 0.184 120.213 120.200 -0.284 0.000 2.236 113 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 113 E C 1.916 178.300 176.600 -0.360 0.000 1.028 113 E CA 1.319 57.557 56.400 -0.271 0.000 0.827 113 E CB -0.262 29.313 29.700 -0.208 0.000 0.735 113 E HN 0.082 nan 8.360 nan 0.000 0.470 114 S N -0.755 114.734 115.700 -0.353 0.000 2.374 114 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 114 S C 1.965 176.450 174.600 -0.190 0.000 1.037 114 S CA 1.607 59.660 58.200 -0.244 0.000 1.024 114 S CB -0.344 62.808 63.200 -0.080 0.000 0.861 114 S HN 0.350 nan 8.310 nan 0.000 0.456 115 S N 1.562 117.142 115.700 -0.200 0.000 2.413 115 S HA -0.125 4.345 4.470 -0.000 0.000 0.237 115 S C 1.231 175.713 174.600 -0.195 0.000 1.044 115 S CA 1.025 59.130 58.200 -0.158 0.000 1.024 115 S CB -0.738 62.369 63.200 -0.154 0.000 0.829 115 S HN 0.890 nan 8.310 nan 0.000 0.475 116 S N 0.639 116.138 115.700 -0.335 0.000 2.608 116 S HA 0.476 4.945 4.470 -0.000 0.000 0.261 116 S C 0.916 175.275 174.600 -0.403 0.000 1.314 116 S CA -0.263 57.666 58.200 -0.451 0.000 0.992 116 S CB 1.161 63.839 63.200 -0.870 0.000 0.935 116 S HN 0.288 nan 8.310 nan 0.000 0.564 117 G N -0.281 108.332 108.800 -0.310 0.000 3.518 117 G HA2 0.370 4.330 3.960 -0.000 0.000 0.273 117 G HA3 0.370 4.330 3.960 -0.000 0.000 0.273 117 G C 0.071 174.932 174.900 -0.065 0.000 1.199 117 G CA -0.383 44.628 45.100 -0.148 0.000 0.899 117 G HN 0.758 nan 8.290 nan 0.000 0.533 118 F N -1.711 118.213 119.950 -0.044 0.000 2.683 118 F HA 0.586 5.113 4.527 -0.001 0.000 0.306 118 F C -0.254 175.536 175.800 -0.017 0.000 1.102 118 F CA -1.730 56.207 58.000 -0.106 0.000 1.244 118 F CB 0.078 38.988 39.000 -0.149 0.000 1.029 118 F HN -0.168 nan 8.300 nan 0.000 0.545 119 L N 2.310 123.605 121.223 0.120 0.000 2.377 119 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 119 L C -0.883 176.153 176.870 0.277 0.000 0.991 119 L CA -0.738 54.241 54.840 0.233 0.000 0.851 119 L CB 1.776 43.851 42.059 0.027 0.000 1.218 119 L HN -0.000 nan 8.230 nan 0.000 0.420 120 Q N 3.000 122.982 119.800 0.304 0.000 2.340 120 Q HA 0.377 4.717 4.340 -0.000 0.000 0.259 120 Q C -1.291 174.849 176.000 0.233 0.000 0.964 120 Q CA -0.267 55.629 55.803 0.156 0.000 0.900 120 Q CB 1.189 29.820 28.738 -0.179 0.000 1.228 120 Q HN 0.370 nan 8.270 nan 0.000 0.449 121 F N 3.883 123.788 119.950 -0.075 0.000 2.394 121 F HA 0.682 5.208 4.527 -0.000 0.000 0.340 121 F C -0.739 174.878 175.800 -0.305 0.000 1.105 121 F CA -0.429 57.226 58.000 -0.575 0.000 1.124 121 F CB 1.016 39.556 39.000 -0.767 0.000 1.145 121 F HN 0.651 nan 8.300 nan 0.000 0.505 122 N N 1.727 119.739 118.700 -1.148 0.000 2.446 122 N HA 0.367 5.107 4.740 -0.000 0.000 0.272 122 N C -1.414 173.578 175.510 -0.862 0.000 1.127 122 N CA -0.375 52.206 53.050 -0.782 0.000 0.896 122 N CB 1.900 40.262 38.487 -0.208 0.000 1.658 122 N HN 0.726 nan 8.380 nan 0.000 0.483 123 T N -0.554 113.642 114.554 -0.596 0.000 2.942 123 T HA 0.542 4.891 4.350 -0.000 0.000 0.289 123 T C -0.592 173.996 174.700 -0.186 0.000 1.044 123 T CA -0.741 61.139 62.100 -0.366 0.000 1.023 123 T CB 1.298 70.004 68.868 -0.271 0.000 1.123 123 T HN 0.386 nan 8.240 nan 0.000 0.512 124 N N 1.446 120.074 118.700 -0.120 0.000 2.457 124 N HA 0.277 5.016 4.740 -0.000 0.000 0.250 124 N C 1.176 176.651 175.510 -0.058 0.000 0.982 124 N CA -0.625 52.379 53.050 -0.077 0.000 0.941 124 N CB 0.553 39.005 38.487 -0.059 0.000 1.120 124 N HN 0.597 nan 8.380 nan 0.000 0.505 125 N N 2.167 120.837 118.700 -0.051 0.000 2.165 125 N HA -0.271 4.469 4.740 -0.000 0.000 0.200 125 N C 1.436 176.927 175.510 -0.031 0.000 0.991 125 N CA 2.415 55.443 53.050 -0.037 0.000 0.904 125 N CB -0.562 37.908 38.487 -0.029 0.000 1.068 125 N HN 0.527 nan 8.380 nan 0.000 0.530 126 V N -2.407 117.489 119.914 -0.030 0.000 2.627 126 V HA 0.169 4.289 4.120 -0.000 0.000 0.239 126 V C 1.857 177.933 176.094 -0.030 0.000 1.077 126 V CA 0.582 62.866 62.300 -0.027 0.000 1.103 126 V CB -0.569 31.241 31.823 -0.023 0.000 0.802 126 V HN -0.025 nan 8.190 nan 0.000 0.482 127 K N 0.243 120.624 120.400 -0.032 0.000 2.520 127 K HA -0.137 4.183 4.320 -0.000 0.000 0.197 127 K C 0.371 176.948 176.600 -0.038 0.000 1.044 127 K CA 0.772 57.039 56.287 -0.034 0.000 0.938 127 K CB -0.291 32.189 32.500 -0.033 0.000 0.767 127 K HN 0.377 nan 8.250 nan 0.000 0.481 128 K N 0.919 121.296 120.400 -0.038 0.000 3.257 128 K HA -0.197 4.122 4.320 -0.000 0.000 0.270 128 K C -0.736 175.839 176.600 -0.042 0.000 0.984 128 K CA 0.977 57.241 56.287 -0.038 0.000 0.739 128 K CB -1.606 30.871 32.500 -0.037 0.000 1.351 128 K HN 0.687 nan 8.250 nan 0.000 0.463 129 N N -2.358 116.317 118.700 -0.041 0.000 3.102 129 N HA 0.736 5.476 4.740 -0.000 0.000 0.299 129 N C -0.713 174.786 175.510 -0.018 0.000 1.482 129 N CA -0.177 52.854 53.050 -0.030 0.000 0.785 129 N CB 1.574 40.043 38.487 -0.030 0.000 1.680 129 N HN 0.039 nan 8.380 nan 0.000 0.594 130 S N -1.887 113.848 115.700 0.059 0.000 2.752 130 S HA 0.889 5.359 4.470 -0.000 0.000 0.284 130 S C -1.269 173.457 174.600 0.209 0.000 1.189 130 S CA -0.185 58.045 58.200 0.049 0.000 0.835 130 S CB 0.745 64.124 63.200 0.298 0.000 1.192 130 S HN 1.631 nan 8.310 nan 0.000 0.506 131 S N -1.284 114.410 115.700 -0.009 0.000 2.615 131 S HA 0.689 5.158 4.470 -0.000 0.000 0.268 131 S C -2.424 171.955 174.600 -0.368 0.000 1.146 131 S CA -1.004 57.213 58.200 0.029 0.000 0.818 131 S CB 0.224 63.462 63.200 0.063 0.000 1.111 131 S HN 0.901 nan 8.310 nan 0.000 0.465 132 W N 0.772 122.070 121.300 -0.003 0.000 2.683 132 W HA 0.586 5.246 4.660 -0.000 0.000 0.329 132 W C -0.471 176.145 176.519 0.162 0.000 1.037 132 W CA -0.216 57.128 57.345 -0.001 0.000 1.232 132 W CB 1.889 31.239 29.460 -0.182 0.000 1.390 132 W HN 0.834 nan 8.180 nan 0.000 0.465 133 E N 3.621 124.106 120.200 0.475 0.000 2.014 133 E HA 0.134 4.484 4.350 -0.000 0.000 0.275 133 E C -1.803 175.038 176.600 0.403 0.000 0.997 133 E CA -0.710 55.945 56.400 0.425 0.000 0.804 133 E CB 0.160 30.151 29.700 0.485 0.000 1.090 133 E HN 0.294 nan 8.360 nan 0.000 0.401 134 Y N 4.480 124.899 120.300 0.199 0.000 2.335 134 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 134 Y C -0.871 174.974 175.900 -0.093 0.000 0.977 134 Y CA -1.146 57.010 58.100 0.093 0.000 1.114 134 Y CB 0.932 39.476 38.460 0.139 0.000 1.182 134 Y HN 0.457 nan 8.280 nan 0.000 0.463 135 R N 5.080 125.239 120.500 -0.570 0.000 2.387 135 R HA 0.705 5.045 4.340 -0.000 0.000 0.314 135 R C -1.649 173.967 176.300 -1.140 0.000 0.958 135 R CA -1.134 54.337 56.100 -1.048 0.000 0.846 135 R CB 2.335 31.631 30.300 -1.673 0.000 1.147 135 R HN 0.514 nan 8.270 nan 0.000 0.447 136 V N 4.804 124.195 119.914 -0.872 0.000 2.760 136 V HA 0.411 4.530 4.120 -0.000 0.000 0.309 136 V C -1.652 174.138 176.094 -0.507 0.000 1.077 136 V CA -0.941 60.854 62.300 -0.841 0.000 0.910 136 V CB 2.021 33.147 31.823 -1.161 0.000 1.008 136 V HN 0.567 nan 8.190 nan 0.000 0.424 137 L N 7.819 128.765 121.223 -0.462 0.000 2.426 137 L HA 0.635 4.975 4.340 -0.000 0.000 0.255 137 L C -0.885 175.792 176.870 -0.321 0.000 1.080 137 L CA -0.224 54.412 54.840 -0.340 0.000 0.960 137 L CB 0.100 42.011 42.059 -0.247 0.000 1.326 137 L HN 0.542 nan 8.230 nan 0.000 0.441 138 F N 2.011 121.902 119.950 -0.099 0.000 2.471 138 F HA 0.503 5.029 4.527 -0.001 0.000 0.353 138 F C 0.955 176.734 175.800 -0.034 0.000 1.113 138 F CA -0.045 57.909 58.000 -0.077 0.000 1.262 138 F CB 0.936 39.877 39.000 -0.099 0.000 1.146 138 F HN 0.553 nan 8.300 nan 0.000 0.578 139 S N 1.686 117.510 115.700 0.207 0.000 2.614 139 S HA 0.611 5.080 4.470 -0.000 0.000 0.259 139 S C -0.918 173.797 174.600 0.192 0.000 1.118 139 S CA -0.929 57.403 58.200 0.220 0.000 1.065 139 S CB 0.411 63.746 63.200 0.225 0.000 1.121 139 S HN 0.732 nan 8.310 nan 0.000 0.458 140 V N -0.713 119.337 119.914 0.226 0.000 3.103 140 V HA 0.878 4.998 4.120 -0.000 0.000 0.318 140 V C -2.761 173.483 176.094 0.250 0.000 1.114 140 V CA -2.933 59.471 62.300 0.173 0.000 1.020 140 V CB 1.579 33.465 31.823 0.105 0.000 1.085 140 V HN 0.646 nan 8.190 nan 0.000 0.446 141 P HA 0.137 nan 4.420 nan 0.000 0.272 141 P C -0.108 177.327 177.300 0.225 0.000 1.230 141 P CA 0.133 63.364 63.100 0.217 0.000 0.788 141 P CB 0.861 32.642 31.700 0.134 0.000 0.949 142 F N 0.448 120.445 119.950 0.079 0.000 2.530 142 F HA 0.290 4.816 4.527 -0.001 0.000 0.292 142 F C 1.320 177.139 175.800 0.032 0.000 1.109 142 F CA 1.785 59.779 58.000 -0.011 0.000 1.450 142 F CB 0.200 39.165 39.000 -0.059 0.000 1.114 142 F HN 0.667 nan 8.300 nan 0.000 0.560 143 G N 0.074 109.019 108.800 0.243 0.000 2.357 143 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.643 143 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.643 143 G C -0.605 174.375 174.900 0.133 0.000 1.358 143 G CA -0.431 44.762 45.100 0.154 0.000 0.986 143 G HN -0.027 nan 8.290 nan 0.000 0.620 144 D N -0.572 119.882 120.400 0.089 0.000 2.403 144 D HA -0.019 4.621 4.640 -0.000 0.000 0.227 144 D C 1.835 178.177 176.300 0.071 0.000 0.995 144 D CA 1.129 55.169 54.000 0.067 0.000 0.928 144 D CB 0.182 41.010 40.800 0.047 0.000 0.887 144 D HN 0.350 nan 8.370 nan 0.000 0.529 145 N N 0.008 118.765 118.700 0.095 0.000 2.336 145 N HA 0.138 4.878 4.740 -0.000 0.000 0.189 145 N C -0.421 175.146 175.510 0.095 0.000 1.113 145 N CA 0.073 53.178 53.050 0.090 0.000 0.858 145 N CB 0.455 39.003 38.487 0.103 0.000 0.970 145 N HN -0.009 nan 8.380 nan 0.000 0.471 146 A N -0.143 122.743 122.820 0.111 0.000 3.318 146 A HA 0.246 4.565 4.320 -0.000 0.000 0.209 146 A C -1.800 175.843 177.584 0.098 0.000 1.102 146 A CA -0.582 51.516 52.037 0.102 0.000 1.128 146 A CB -0.005 19.021 19.000 0.044 0.000 1.310 146 A HN 0.094 nan 8.150 nan 0.000 0.726 147 P HA -0.278 nan 4.420 nan 0.000 0.219 147 P C 1.548 178.857 177.300 0.015 0.000 1.158 147 P CA 2.225 65.351 63.100 0.044 0.000 0.895 147 P CB 0.028 31.739 31.700 0.017 0.000 0.792 148 S N -1.866 113.790 115.700 -0.073 0.000 2.419 148 S HA -0.093 4.376 4.470 -0.000 0.000 0.233 148 S C 0.756 175.218 174.600 -0.230 0.000 1.016 148 S CA 0.827 58.908 58.200 -0.199 0.000 0.974 148 S CB -0.671 62.298 63.200 -0.386 0.000 0.786 148 S HN 0.171 nan 8.310 nan 0.000 0.492 149 Y N 1.099 121.379 120.300 -0.033 0.000 2.310 149 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 149 Y C -0.174 175.828 175.900 0.169 0.000 1.151 149 Y CA -1.567 56.467 58.100 -0.111 0.000 1.195 149 Y CB 0.558 38.648 38.460 -0.616 0.000 1.210 149 Y HN 0.160 nan 8.280 nan 0.000 0.483 150 F N -0.067 120.008 119.950 0.208 0.000 2.631 150 F HA 0.629 5.156 4.527 -0.000 0.000 0.308 150 F C -2.117 173.793 175.800 0.183 0.000 1.097 150 F CA -1.888 56.234 58.000 0.204 0.000 0.952 150 F CB 0.845 39.919 39.000 0.124 0.000 1.307 150 F HN 0.212 nan 8.300 nan 0.000 0.450 151 Y N 1.102 121.601 120.300 0.332 0.000 2.310 151 Y HA 0.624 5.174 4.550 -0.000 0.000 0.326 151 Y C 0.062 176.057 175.900 0.158 0.000 1.151 151 Y CA -0.784 57.385 58.100 0.115 0.000 1.195 151 Y CB 1.940 40.399 38.460 -0.001 0.000 1.210 151 Y HN 0.727 nan 8.280 nan 0.000 0.483 152 S N 3.444 119.297 115.700 0.255 0.000 2.775 152 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 152 S C -1.552 173.060 174.600 0.021 0.000 1.156 152 S CA -0.543 57.747 58.200 0.151 0.000 1.081 152 S CB 0.543 63.816 63.200 0.122 0.000 1.054 152 S HN 0.447 nan 8.310 nan 0.000 0.482 153 L N 6.090 127.301 121.223 -0.020 0.000 2.315 153 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 153 L C -0.672 176.155 176.870 -0.072 0.000 1.088 153 L CA -0.310 54.444 54.840 -0.143 0.000 0.899 153 L CB 0.375 42.321 42.059 -0.189 0.000 1.277 153 L HN 0.423 nan 8.230 nan 0.000 0.431 154 V N 3.422 123.298 119.914 -0.063 0.000 2.439 154 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 154 V C 0.642 176.776 176.094 0.067 0.000 1.040 154 V CA -0.196 62.023 62.300 -0.136 0.000 1.002 154 V CB 0.148 31.781 31.823 -0.316 0.000 1.000 154 V HN 0.751 nan 8.190 nan 0.000 0.477 155 T N 3.786 118.366 114.554 0.043 0.000 2.856 155 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 155 T C -0.007 174.725 174.700 0.053 0.000 1.008 155 T CA -0.449 61.737 62.100 0.143 0.000 0.997 155 T CB 1.711 70.651 68.868 0.119 0.000 0.992 155 T HN 0.722 nan 8.240 nan 0.000 0.454 156 T N 2.951 117.644 114.554 0.231 0.000 2.890 156 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 156 T C -0.444 174.393 174.700 0.228 0.000 0.993 156 T CA -0.465 61.728 62.100 0.154 0.000 0.979 156 T CB 0.551 69.655 68.868 0.394 0.000 0.967 156 T HN 0.430 nan 8.240 nan 0.000 0.441 157 I N 3.536 124.202 120.570 0.161 0.000 2.404 157 I HA 0.475 4.644 4.170 -0.000 0.000 0.293 157 I C -1.066 175.245 176.117 0.323 0.000 0.992 157 I CA -1.098 60.359 61.300 0.263 0.000 1.149 157 I CB 1.874 40.075 38.000 0.335 0.000 1.315 157 I HN 0.340 nan 8.210 nan 0.000 0.446 158 L N 8.829 130.226 121.223 0.289 0.000 2.325 158 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 158 L C -0.572 176.470 176.870 0.287 0.000 1.004 158 L CA -0.374 54.638 54.840 0.287 0.000 0.823 158 L CB 1.238 43.429 42.059 0.219 0.000 1.236 158 L HN 0.372 nan 8.230 nan 0.000 0.415 159 I N 1.931 122.705 120.570 0.339 0.000 2.355 159 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 159 I C -0.619 175.762 176.117 0.440 0.000 0.999 159 I CA -0.389 61.127 61.300 0.358 0.000 1.163 159 I CB 1.516 39.706 38.000 0.317 0.000 1.316 159 I HN 0.476 nan 8.210 nan 0.000 0.454 160 T N 4.255 119.050 114.554 0.400 0.000 2.855 160 T HA 0.873 5.222 4.350 -0.000 0.000 0.281 160 T C -0.143 174.798 174.700 0.401 0.000 1.007 160 T CA -0.740 61.581 62.100 0.369 0.000 1.009 160 T CB 1.995 70.979 68.868 0.194 0.000 0.983 160 T HN 0.929 nan 8.240 nan 0.000 0.455 161 A N 1.916 124.920 122.820 0.307 0.000 2.594 161 A HA 0.573 4.892 4.320 -0.000 0.000 0.296 161 A C -0.977 176.510 177.584 -0.162 0.000 1.061 161 A CA -1.158 50.877 52.037 -0.005 0.000 0.689 161 A CB 0.893 19.815 19.000 -0.130 0.000 1.280 161 A HN 0.855 nan 8.150 nan 0.000 0.406 162 D N 1.010 121.260 120.400 -0.250 0.000 2.669 162 D HA 0.297 4.937 4.640 -0.000 0.000 0.229 162 D C -0.304 175.833 176.300 -0.273 0.000 1.092 162 D CA 0.680 54.549 54.000 -0.218 0.000 1.175 162 D CB -0.888 39.785 40.800 -0.211 0.000 1.133 162 D HN 0.241 nan 8.370 nan 0.000 0.471 163 I N 0.013 120.428 120.570 -0.258 0.000 2.689 163 I HA 0.241 4.411 4.170 -0.000 0.000 0.299 163 I C 1.070 177.143 176.117 -0.074 0.000 1.059 163 I CA -0.726 60.407 61.300 -0.278 0.000 1.055 163 I CB 2.179 39.791 38.000 -0.647 0.000 1.243 163 I HN -0.008 nan 8.210 nan 0.000 0.425 164 E N 2.044 122.219 120.200 -0.041 0.000 2.182 164 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 164 E C -0.244 176.416 176.600 0.099 0.000 0.933 164 E CA -0.049 56.362 56.400 0.018 0.000 0.940 164 E CB 0.235 29.925 29.700 -0.017 0.000 0.945 164 E HN 0.485 nan 8.360 nan 0.000 0.477 165 E N 1.566 121.796 120.200 0.049 0.000 2.349 165 E HA 0.052 4.402 4.350 -0.000 0.000 0.265 165 E C 0.465 177.071 176.600 0.009 0.000 1.064 165 E CA -0.010 56.416 56.400 0.045 0.000 0.886 165 E CB 1.418 31.097 29.700 -0.036 0.000 1.036 165 E HN 0.048 nan 8.360 nan 0.000 0.413 166 K N 0.887 121.198 120.400 -0.148 0.000 2.057 166 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 166 K C 1.626 177.605 176.600 -1.036 0.000 1.049 166 K CA 1.856 57.670 56.287 -0.789 0.000 0.931 166 K CB -0.153 31.814 32.500 -0.888 0.000 0.714 166 K HN 0.600 nan 8.250 nan 0.000 0.440 167 T N -2.306 111.721 114.554 -0.878 0.000 3.077 167 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 167 T C 1.807 176.130 174.700 -0.629 0.000 1.146 167 T CA 0.806 62.183 62.100 -1.206 0.000 1.091 167 T CB -0.510 68.082 68.868 -0.461 0.000 0.892 167 T HN 0.330 nan 8.240 nan 0.000 0.533 168 G N 0.876 109.469 108.800 -0.345 0.000 2.476 168 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.218 168 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.218 168 G C 0.976 175.865 174.900 -0.018 0.000 1.164 168 G CA 0.683 45.702 45.100 -0.136 0.000 0.768 168 G HN 0.715 nan 8.290 nan 0.000 0.560 169 W N 0.070 121.313 121.300 -0.096 0.000 3.047 169 W HA 0.366 5.025 4.660 -0.000 0.000 0.250 169 W C 0.705 177.459 176.519 0.391 0.000 1.314 169 W CA -1.733 55.726 57.345 0.191 0.000 1.540 169 W CB -0.729 28.978 29.460 0.411 0.000 1.127 169 W HN 0.037 nan 8.180 nan 0.000 0.679 170 W N 1.569 123.014 121.300 0.241 0.000 2.314 170 W HA 0.251 4.911 4.660 -0.000 0.000 0.339 170 W C 1.478 178.054 176.519 0.096 0.000 1.293 170 W CA 0.419 57.836 57.345 0.119 0.000 1.288 170 W CB 0.267 29.770 29.460 0.072 0.000 1.186 170 W HN 0.207 nan 8.180 nan 0.000 0.566 171 G N 2.333 111.309 108.800 0.293 0.000 2.198 171 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 171 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 171 G C -0.079 174.918 174.900 0.161 0.000 1.025 171 G CA -0.414 44.791 45.100 0.175 0.000 0.769 171 G HN 0.422 nan 8.290 nan 0.000 0.507 172 L N 0.030 121.371 121.223 0.196 0.000 2.456 172 L HA 0.648 4.988 4.340 -0.000 0.000 0.246 172 L C 1.390 178.337 176.870 0.128 0.000 1.238 172 L CA 1.129 56.071 54.840 0.170 0.000 0.826 172 L CB 0.718 42.901 42.059 0.207 0.000 1.150 172 L HN 0.581 nan 8.230 nan 0.000 0.514 173 T N -3.809 110.815 114.554 0.116 0.000 2.843 173 T HA 0.164 4.514 4.350 -0.000 0.000 0.302 173 T C 0.587 175.345 174.700 0.097 0.000 1.232 173 T CA -0.083 62.073 62.100 0.095 0.000 1.009 173 T CB 1.351 70.263 68.868 0.074 0.000 1.254 173 T HN 0.458 nan 8.240 nan 0.000 0.504 174 S N 0.684 116.435 115.700 0.085 0.000 2.387 174 S HA -0.133 4.337 4.470 -0.000 0.000 0.230 174 S C 1.873 176.522 174.600 0.083 0.000 1.035 174 S CA 2.348 60.599 58.200 0.084 0.000 1.014 174 S CB -0.949 62.291 63.200 0.066 0.000 0.836 174 S HN 0.698 nan 8.310 nan 0.000 0.466 175 S N 0.344 116.089 115.700 0.075 0.000 2.406 175 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 175 S C 0.904 175.554 174.600 0.083 0.000 1.030 175 S CA 0.288 58.531 58.200 0.070 0.000 0.958 175 S CB -0.398 62.834 63.200 0.053 0.000 0.811 175 S HN 0.618 nan 8.310 nan 0.000 0.489 176 T N 3.427 118.035 114.554 0.091 0.000 2.897 176 T HA -0.031 4.319 4.350 -0.000 0.000 0.304 176 T C 0.065 174.844 174.700 0.132 0.000 1.051 176 T CA 0.945 63.103 62.100 0.097 0.000 1.132 176 T CB 0.119 69.055 68.868 0.113 0.000 1.066 176 T HN 0.221 nan 8.240 nan 0.000 0.518 177 K N 2.471 122.915 120.400 0.073 0.000 2.207 177 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 177 K C -0.263 176.278 176.600 -0.098 0.000 0.941 177 K CA -0.919 55.398 56.287 0.049 0.000 0.825 177 K CB 1.883 34.386 32.500 0.004 0.000 1.119 177 K HN 0.332 nan 8.250 nan 0.000 0.430 178 K N 0.421 120.631 120.400 -0.316 0.000 2.499 178 K HA 0.321 4.641 4.320 -0.000 0.000 0.284 178 K C -1.487 174.608 176.600 -0.842 0.000 1.039 178 K CA -0.746 55.083 56.287 -0.764 0.000 0.873 178 K CB 1.196 32.877 32.500 -1.366 0.000 1.545 178 K HN 0.367 nan 8.250 nan 0.000 0.402 179 N N 1.504 119.731 118.700 -0.789 0.000 2.527 179 N HA 0.318 5.058 4.740 -0.000 0.000 0.236 179 N C -1.370 173.868 175.510 -0.454 0.000 0.999 179 N CA -0.112 52.665 53.050 -0.455 0.000 0.935 179 N CB 0.185 38.520 38.487 -0.253 0.000 1.132 179 N HN 0.220 nan 8.380 nan 0.000 0.511 180 F N 1.041 120.987 119.950 -0.007 0.000 2.436 180 F HA 0.594 5.120 4.527 -0.000 0.000 0.340 180 F C 0.471 176.301 175.800 0.049 0.000 1.113 180 F CA -1.283 56.737 58.000 0.035 0.000 1.022 180 F CB 1.526 40.554 39.000 0.047 0.000 1.128 180 F HN 0.249 nan 8.300 nan 0.000 0.466 181 A N 2.935 125.920 122.820 0.275 0.000 2.343 181 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 181 A C -1.280 176.418 177.584 0.190 0.000 1.092 181 A CA -0.743 51.398 52.037 0.173 0.000 0.751 181 A CB 1.283 20.351 19.000 0.113 0.000 1.203 181 A HN 0.950 nan 8.150 nan 0.000 0.452 182 V N 0.077 120.079 119.914 0.146 0.000 2.623 182 V HA 0.680 4.799 4.120 -0.000 0.000 0.304 182 V C -0.944 175.199 176.094 0.081 0.000 1.054 182 V CA -0.770 61.617 62.300 0.144 0.000 0.882 182 V CB 1.730 33.655 31.823 0.171 0.000 1.002 182 V HN 0.814 nan 8.190 nan 0.000 0.424 183 Q N 3.515 123.370 119.800 0.092 0.000 2.241 183 Q HA 0.668 5.008 4.340 -0.000 0.000 0.254 183 Q C -1.139 174.898 176.000 0.062 0.000 0.917 183 Q CA -0.423 55.409 55.803 0.049 0.000 0.919 183 Q CB 1.678 30.461 28.738 0.076 0.000 1.237 183 Q HN 0.924 nan 8.270 nan 0.000 0.434 184 I N 3.001 123.551 120.570 -0.033 0.000 2.447 184 I HA 0.289 4.458 4.170 -0.000 0.000 0.287 184 I C -0.959 175.172 176.117 0.024 0.000 1.023 184 I CA -0.574 60.733 61.300 0.011 0.000 1.083 184 I CB 1.978 39.918 38.000 -0.100 0.000 1.245 184 I HN 0.449 nan 8.210 nan 0.000 0.434 185 D N 5.847 126.342 120.400 0.158 0.000 2.498 185 D HA 0.773 5.413 4.640 -0.000 0.000 0.247 185 D C -0.788 175.678 176.300 0.278 0.000 1.070 185 D CA -0.402 53.626 54.000 0.047 0.000 0.842 185 D CB 2.311 43.063 40.800 -0.081 0.000 1.361 185 D HN 0.580 nan 8.370 nan 0.000 0.484 186 A N 2.156 125.076 122.820 0.167 0.000 2.466 186 A HA 0.494 4.813 4.320 -0.000 0.000 0.284 186 A C -1.545 176.224 177.584 0.307 0.000 1.049 186 A CA -0.620 51.612 52.037 0.325 0.000 0.760 186 A CB 0.735 19.904 19.000 0.282 0.000 1.274 186 A HN 0.622 nan 8.150 nan 0.000 0.412 187 L N 2.665 124.237 121.223 0.583 0.000 2.277 187 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 187 L C 0.272 177.258 176.870 0.192 0.000 1.028 187 L CA -0.332 54.869 54.840 0.601 0.000 0.835 187 L CB 0.912 43.671 42.059 1.167 0.000 1.215 187 L HN 0.893 nan 8.230 nan 0.000 0.425 188 E N 5.152 125.295 120.200 -0.095 0.000 2.331 188 E HA 0.470 4.819 4.350 -0.000 0.000 0.272 188 E C -1.380 175.137 176.600 -0.138 0.000 1.036 188 E CA -0.432 55.833 56.400 -0.225 0.000 0.864 188 E CB 1.040 30.518 29.700 -0.370 0.000 1.035 188 E HN 0.610 nan 8.360 nan 0.000 0.408 189 L N 2.802 124.005 121.223 -0.033 0.000 2.309 189 L HA 0.590 4.929 4.340 -0.000 0.000 0.261 189 L C -1.017 175.890 176.870 0.061 0.000 1.021 189 L CA -1.391 53.441 54.840 -0.013 0.000 0.823 189 L CB 2.202 44.241 42.059 -0.032 0.000 1.366 189 L HN 0.354 nan 8.230 nan 0.000 0.423 190 V N 1.881 121.784 119.914 -0.019 0.000 2.443 190 V HA 0.480 4.599 4.120 -0.000 0.000 0.293 190 V C -0.324 175.637 176.094 -0.222 0.000 1.021 190 V CA -0.529 61.731 62.300 -0.066 0.000 0.848 190 V CB 2.012 33.826 31.823 -0.014 0.000 0.998 190 V HN 0.417 nan 8.190 nan 0.000 0.424 191 V N 4.252 123.862 119.914 -0.506 0.000 2.715 191 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 191 V C -0.188 175.649 176.094 -0.428 0.000 1.054 191 V CA -1.001 60.897 62.300 -0.670 0.000 0.928 191 V CB 2.146 33.161 31.823 -1.347 0.000 1.007 191 V HN 0.838 nan 8.190 nan 0.000 0.437 192 K N 1.783 122.102 120.400 -0.135 0.000 2.267 192 K HA 0.485 4.804 4.320 -0.000 0.000 0.246 192 K C -0.294 176.337 176.600 0.051 0.000 0.954 192 K CA -0.863 55.310 56.287 -0.190 0.000 0.824 192 K CB 1.526 33.817 32.500 -0.348 0.000 1.167 192 K HN 0.592 nan 8.250 nan 0.000 0.431 193 K N 0.930 121.339 120.400 0.016 0.000 2.550 193 K HA -0.075 4.244 4.320 -0.000 0.000 0.280 193 K C 0.644 177.285 176.600 0.069 0.000 0.987 193 K CA 1.748 58.085 56.287 0.084 0.000 1.048 193 K CB 0.287 32.782 32.500 -0.009 0.000 0.879 193 K HN 0.960 nan 8.250 nan 0.000 0.491 194 G N 3.272 112.131 108.800 0.098 0.000 2.254 194 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.225 194 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.225 194 G C 0.073 175.000 174.900 0.044 0.000 1.003 194 G CA -0.122 45.006 45.100 0.047 0.000 0.622 194 G HN 0.631 nan 8.290 nan 0.000 0.507 195 F N 3.088 123.068 119.950 0.049 0.000 2.579 195 F HA 0.426 4.953 4.527 -0.001 0.000 0.397 195 F C 0.557 176.367 175.800 0.017 0.000 1.027 195 F CA 0.580 58.596 58.000 0.027 0.000 1.217 195 F CB 0.369 39.383 39.000 0.022 0.000 0.986 195 F HN 0.148 nan 8.300 nan 0.000 0.551 196 K N 5.561 125.282 120.400 -1.132 0.000 2.397 196 K HA 0.617 4.936 4.320 -0.000 0.000 0.253 196 K C -0.690 175.318 176.600 -0.987 0.000 0.932 196 K CA -1.027 54.789 56.287 -0.785 0.000 0.795 196 K CB 1.841 34.133 32.500 -0.347 0.000 1.159 196 K HN 0.713 nan 8.250 nan 0.000 0.424 197 A N 5.130 127.630 122.820 -0.532 0.000 2.524 197 A HA 0.098 4.418 4.320 -0.000 0.000 0.271 197 A C -1.523 175.977 177.584 -0.139 0.000 1.097 197 A CA -0.641 51.269 52.037 -0.212 0.000 0.791 197 A CB -0.928 18.120 19.000 0.081 0.000 1.028 197 A HN 0.469 nan 8.150 nan 0.000 0.518 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 63.103 63.100 0.005 0.000 0.800 198 P CB 0.000 31.752 31.700 0.087 0.000 0.726