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 3o3p_1_B DATA FIRST_RESID 10 DATA SEQUENCE GPASAAEWFR QRSYDYGQFP PEDLARRKRE LGLTVSAVLP SRNVADTVGG DATA SEQUENCE IIDEIHALNE RAPLIDQILV VDADSEDGTA GVAASHGAEV YSENELMSGY DATA SEQUENCE GDAHGKGDAM WRALSVTRGD LVLYIDADTR DFRPQLAYGV LGPVLEVPGV DATA SEQUENCE RFVKAAYRRP XXXXXXXEED GGGRVTELTA KPLFNLFYPE LAGFVQPLAG DATA SEQUENCE EFVADRELFC SIPFLTGYAV ETGIMIDVLK KVGLGAMAQV DLGERQNRHQ DATA SEQUENCE HLRDLSRMSY AVVRAVARRL RQEGRLQQLR EPGLPESFFQ LSDYLHAVAT DATA SEQUENCE PEGLKLQEYV EELVERPPIN EVLR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 10 G C 0.000 174.945 174.900 0.076 0.000 0.946 10 G CA 0.000 45.139 45.100 0.066 0.000 0.502 11 P HA 0.556 nan 4.420 nan 0.000 0.274 11 P C 0.327 177.681 177.300 0.089 0.000 1.231 11 P CA 0.311 63.483 63.100 0.120 0.000 0.790 11 P CB 1.692 33.520 31.700 0.212 0.000 0.951 12 A N 0.929 123.796 122.820 0.077 0.000 2.267 12 A HA 0.344 4.667 4.320 0.005 0.000 0.213 12 A C 0.644 178.261 177.584 0.054 0.000 1.192 12 A CA 0.674 52.744 52.037 0.054 0.000 0.851 12 A CB -0.336 18.689 19.000 0.041 0.000 0.881 12 A HN 0.753 nan 8.150 nan 0.000 0.494 13 S N -3.869 111.879 115.700 0.080 0.000 2.595 13 S HA 0.555 5.028 4.470 0.005 0.000 0.270 13 S C 0.651 175.328 174.600 0.128 0.000 1.145 13 S CA -0.033 58.212 58.200 0.075 0.000 0.825 13 S CB 0.820 64.054 63.200 0.058 0.000 1.107 13 S HN 1.064 nan 8.310 nan 0.000 0.461 14 A N 1.238 124.123 122.820 0.108 0.000 1.940 14 A HA 0.208 4.531 4.320 0.005 0.000 0.219 14 A C 2.295 180.044 177.584 0.276 0.000 1.176 14 A CA 2.347 54.489 52.037 0.176 0.000 0.631 14 A CB -1.576 17.485 19.000 0.103 0.000 0.814 14 A HN 1.692 nan 8.150 nan 0.000 0.446 15 A N -0.332 122.581 122.820 0.155 0.000 1.877 15 A HA -0.203 4.120 4.320 0.005 0.000 0.216 15 A C 2.063 179.750 177.584 0.172 0.000 1.186 15 A CA 1.854 53.970 52.037 0.131 0.000 0.620 15 A CB -0.587 18.441 19.000 0.046 0.000 0.822 15 A HN 0.688 nan 8.150 nan 0.000 0.443 16 E N -1.542 118.744 120.200 0.143 0.000 2.051 16 E HA -0.261 4.092 4.350 0.005 0.000 0.192 16 E C 1.847 178.528 176.600 0.135 0.000 0.991 16 E CA 1.453 57.921 56.400 0.113 0.000 0.799 16 E CB -0.338 29.417 29.700 0.093 0.000 0.748 16 E HN 0.758 nan 8.360 nan 0.000 0.449 17 W N 0.467 121.786 121.300 0.032 0.000 2.335 17 W HA -0.261 4.402 4.660 0.005 0.000 0.311 17 W C 1.911 178.417 176.519 -0.022 0.000 1.213 17 W CA 1.956 59.304 57.345 0.005 0.000 1.274 17 W CB -0.642 28.823 29.460 0.009 0.000 1.148 17 W HN 0.183 nan 8.180 nan 0.000 0.498 18 F N 1.564 121.509 119.950 -0.009 0.000 2.126 18 F HA -0.213 4.317 4.527 0.005 0.000 0.299 18 F C 2.399 177.960 175.800 -0.399 0.000 1.096 18 F CA 2.546 60.383 58.000 -0.271 0.000 1.255 18 F CB -0.474 38.530 39.000 0.008 0.000 0.997 18 F HN -0.199 nan 8.300 nan 0.000 0.479 19 R N -0.402 120.045 120.500 -0.089 0.000 2.090 19 R HA -0.106 4.237 4.340 0.005 0.000 0.228 19 R C 2.037 178.118 176.300 -0.364 0.000 1.110 19 R CA 1.566 57.560 56.100 -0.176 0.000 0.973 19 R CB -0.475 29.797 30.300 -0.047 0.000 0.869 19 R HN 0.421 nan 8.270 nan 0.000 0.440 20 Q N -0.454 119.119 119.800 -0.379 0.000 2.398 20 Q HA 0.111 4.454 4.340 0.005 0.000 0.204 20 Q C 1.036 176.689 176.000 -0.580 0.000 0.932 20 Q CA 0.482 56.063 55.803 -0.371 0.000 0.916 20 Q CB 0.709 29.330 28.738 -0.193 0.000 1.024 20 Q HN 0.046 nan 8.270 nan 0.000 0.504 21 R N -0.580 119.360 120.500 -0.932 0.000 2.590 21 R HA 0.310 4.653 4.340 0.005 0.000 0.410 21 R C -0.573 175.044 176.300 -1.139 0.000 1.010 21 R CA 0.053 55.561 56.100 -0.987 0.000 1.155 21 R CB 1.489 31.126 30.300 -1.106 0.000 1.455 21 R HN -0.088 nan 8.270 nan 0.000 0.567 22 S N 0.801 115.754 115.700 -1.244 0.000 2.451 22 S HA 0.645 5.118 4.470 0.005 0.000 0.301 22 S C -0.956 173.114 174.600 -0.883 0.000 1.116 22 S CA -0.293 57.331 58.200 -0.959 0.000 1.093 22 S CB 1.046 63.563 63.200 -1.139 0.000 1.017 22 S HN 0.079 nan 8.310 nan 0.000 0.482 23 Y N 0.462 120.652 120.300 -0.184 0.000 2.665 23 Y HA 0.546 5.099 4.550 0.005 0.000 0.336 23 Y C -0.202 175.680 175.900 -0.030 0.000 1.085 23 Y CA -1.299 56.760 58.100 -0.068 0.000 1.096 23 Y CB 1.219 39.777 38.460 0.163 0.000 1.301 23 Y HN 0.553 nan 8.280 nan 0.000 0.493 24 D N -0.958 119.515 120.400 0.122 0.000 2.362 24 D HA 0.179 4.822 4.640 0.005 0.000 0.247 24 D C 0.192 176.526 176.300 0.056 0.000 1.050 24 D CA -0.661 53.357 54.000 0.031 0.000 0.839 24 D CB 0.916 41.646 40.800 -0.117 0.000 1.283 24 D HN 0.510 nan 8.370 nan 0.000 0.477 25 Y N 1.786 122.165 120.300 0.130 0.000 2.403 25 Y HA 0.093 4.645 4.550 0.004 0.000 0.291 25 Y C 1.787 177.793 175.900 0.177 0.000 1.143 25 Y CA 0.974 59.190 58.100 0.194 0.000 1.257 25 Y CB -0.555 37.907 38.460 0.003 0.000 0.984 25 Y HN 0.368 nan 8.280 nan 0.000 0.550 26 G N 0.397 108.838 108.800 -0.598 0.000 2.498 26 G HA2 -0.207 3.756 3.960 0.005 0.000 0.219 26 G HA3 -0.207 3.756 3.960 0.005 0.000 0.219 26 G C 1.357 176.124 174.900 -0.222 0.000 1.119 26 G CA 0.633 45.488 45.100 -0.408 0.000 0.766 26 G HN 0.593 nan 8.290 nan 0.000 0.552 27 Q N -0.923 118.676 119.800 -0.335 0.000 2.435 27 Q HA 0.103 4.446 4.340 0.005 0.000 0.207 27 Q C -0.182 175.455 176.000 -0.606 0.000 0.956 27 Q CA 0.300 55.774 55.803 -0.547 0.000 0.917 27 Q CB 0.190 28.432 28.738 -0.827 0.000 0.997 27 Q HN 0.522 nan 8.270 nan 0.000 0.497 28 F N 0.606 120.603 119.950 0.077 0.000 2.449 28 F HA 0.352 4.882 4.527 0.005 0.000 0.329 28 F C -2.326 173.553 175.800 0.132 0.000 1.245 28 F CA -3.192 54.868 58.000 0.100 0.000 1.193 28 F CB 0.644 39.726 39.000 0.136 0.000 1.425 28 F HN -0.214 nan 8.300 nan 0.000 0.544 29 P HA 0.045 nan 4.420 nan 0.000 0.264 29 P C -1.920 175.329 177.300 -0.085 0.000 1.193 29 P CA -0.856 62.266 63.100 0.037 0.000 0.763 29 P CB 0.588 32.293 31.700 0.008 0.000 0.810 30 P HA -0.233 nan 4.420 nan 0.000 0.216 30 P C 1.372 178.563 177.300 -0.181 0.000 1.153 30 P CA 1.605 64.433 63.100 -0.454 0.000 0.858 30 P CB -0.216 31.102 31.700 -0.637 0.000 0.789 31 E N -0.304 119.822 120.200 -0.124 0.000 2.204 31 E HA -0.196 4.157 4.350 0.005 0.000 0.195 31 E C 1.135 177.714 176.600 -0.036 0.000 0.990 31 E CA 1.269 57.630 56.400 -0.065 0.000 0.821 31 E CB -1.182 28.490 29.700 -0.046 0.000 0.750 31 E HN 0.304 nan 8.360 nan 0.000 0.477 32 D N 1.235 121.621 120.400 -0.023 0.000 2.137 32 D HA 0.017 4.660 4.640 0.005 0.000 0.202 32 D C 2.334 178.642 176.300 0.013 0.000 0.970 32 D CA 0.471 54.474 54.000 0.006 0.000 0.837 32 D CB -0.228 40.590 40.800 0.029 0.000 0.981 32 D HN 0.173 nan 8.370 nan 0.000 0.475 33 L N 0.831 122.061 121.223 0.012 0.000 2.042 33 L HA -0.165 4.178 4.340 0.005 0.000 0.210 33 L C 2.489 179.351 176.870 -0.012 0.000 1.076 33 L CA 1.200 56.043 54.840 0.005 0.000 0.749 33 L CB -0.475 41.586 42.059 0.003 0.000 0.893 33 L HN -0.004 nan 8.230 nan 0.000 0.432 34 A N -0.428 122.377 122.820 -0.024 0.000 1.898 34 A HA -0.194 4.129 4.320 0.005 0.000 0.216 34 A C 2.464 180.041 177.584 -0.012 0.000 1.181 34 A CA 1.185 53.210 52.037 -0.020 0.000 0.620 34 A CB -0.488 18.496 19.000 -0.027 0.000 0.819 34 A HN 0.246 nan 8.150 nan 0.000 0.442 35 R N -0.755 119.739 120.500 -0.010 0.000 2.080 35 R HA -0.164 4.179 4.340 0.005 0.000 0.236 35 R C 2.429 178.727 176.300 -0.003 0.000 1.137 35 R CA 1.910 58.007 56.100 -0.005 0.000 0.943 35 R CB -0.270 30.028 30.300 -0.003 0.000 0.846 35 R HN 0.412 nan 8.270 nan 0.000 0.431 36 R N 1.287 121.787 120.500 -0.000 0.000 2.081 36 R HA -0.104 4.239 4.340 0.005 0.000 0.235 36 R C 2.141 178.438 176.300 -0.006 0.000 1.131 36 R CA 1.832 57.932 56.100 -0.000 0.000 0.960 36 R CB -0.346 29.956 30.300 0.003 0.000 0.856 36 R HN 0.120 nan 8.270 nan 0.000 0.436 37 K N 0.037 120.432 120.400 -0.009 0.000 2.032 37 K HA -0.204 4.119 4.320 0.005 0.000 0.209 37 K C 2.195 178.791 176.600 -0.006 0.000 1.048 37 K CA 1.747 58.028 56.287 -0.010 0.000 0.927 37 K CB -0.211 32.283 32.500 -0.010 0.000 0.712 37 K HN 0.107 nan 8.250 nan 0.000 0.441 38 R N 0.896 121.393 120.500 -0.005 0.000 2.081 38 R HA -0.150 4.193 4.340 0.005 0.000 0.235 38 R C 1.796 178.094 176.300 -0.003 0.000 1.131 38 R CA 1.898 57.996 56.100 -0.004 0.000 0.960 38 R CB -0.092 30.206 30.300 -0.004 0.000 0.856 38 R HN 0.336 nan 8.270 nan 0.000 0.436 39 E N 0.336 120.534 120.200 -0.003 0.000 2.110 39 E HA -0.155 4.198 4.350 0.005 0.000 0.193 39 E C 1.869 178.468 176.600 -0.001 0.000 0.988 39 E CA 1.149 57.548 56.400 -0.001 0.000 0.804 39 E CB -0.010 29.689 29.700 -0.000 0.000 0.745 39 E HN 0.362 nan 8.360 nan 0.000 0.458 40 L N -0.329 120.892 121.223 -0.003 0.000 2.599 40 L HA 0.112 4.455 4.340 0.005 0.000 0.230 40 L C 1.303 178.171 176.870 -0.003 0.000 1.141 40 L CA 0.286 55.125 54.840 -0.003 0.000 0.877 40 L CB -0.204 41.852 42.059 -0.005 0.000 1.009 40 L HN 0.290 nan 8.230 nan 0.000 0.447 41 G N 1.075 109.873 108.800 -0.003 0.000 2.225 41 G HA2 -0.297 3.666 3.960 0.005 0.000 0.267 41 G HA3 -0.297 3.666 3.960 0.005 0.000 0.267 41 G C 0.147 175.045 174.900 -0.004 0.000 1.024 41 G CA 0.132 45.230 45.100 -0.003 0.000 0.784 41 G HN 0.270 nan 8.290 nan 0.000 0.507 42 L N 0.619 121.839 121.223 -0.005 0.000 2.399 42 L HA 0.698 5.041 4.340 0.005 0.000 0.266 42 L C 1.096 177.962 176.870 -0.006 0.000 1.114 42 L CA -0.110 54.726 54.840 -0.006 0.000 0.804 42 L CB 1.506 43.559 42.059 -0.009 0.000 1.146 42 L HN 0.349 nan 8.230 nan 0.000 0.451 43 T N -0.934 113.617 114.554 -0.006 0.000 2.908 43 T HA 0.735 5.088 4.350 0.005 0.000 0.290 43 T C -0.594 174.101 174.700 -0.007 0.000 1.034 43 T CA -0.787 61.310 62.100 -0.005 0.000 1.010 43 T CB 1.992 70.858 68.868 -0.004 0.000 1.068 43 T HN 0.189 nan 8.240 nan 0.000 0.481 44 V N 1.827 121.737 119.914 -0.006 0.000 2.487 44 V HA 0.560 4.683 4.120 0.005 0.000 0.298 44 V C -0.058 176.023 176.094 -0.020 0.000 1.028 44 V CA -0.791 61.502 62.300 -0.012 0.000 0.860 44 V CB 1.912 33.731 31.823 -0.007 0.000 0.991 44 V HN 1.088 nan 8.190 nan 0.000 0.427 45 S N 3.301 118.976 115.700 -0.041 0.000 2.462 45 S HA 0.745 5.218 4.470 0.005 0.000 0.294 45 S C 0.128 174.665 174.600 -0.104 0.000 1.144 45 S CA -0.397 57.764 58.200 -0.066 0.000 1.088 45 S CB 1.489 64.636 63.200 -0.088 0.000 1.009 45 S HN 1.021 nan 8.310 nan 0.000 0.484 46 A N 3.472 126.235 122.820 -0.094 0.000 2.258 46 A HA 0.649 4.972 4.320 0.005 0.000 0.316 46 A C -0.500 176.995 177.584 -0.149 0.000 1.279 46 A CA -0.594 51.370 52.037 -0.122 0.000 0.876 46 A CB 0.413 19.369 19.000 -0.073 0.000 1.170 46 A HN 0.615 nan 8.150 nan 0.000 0.520 47 V N 4.208 123.979 119.914 -0.238 0.000 2.394 47 V HA 0.314 4.437 4.120 0.005 0.000 0.282 47 V C -0.165 175.876 176.094 -0.088 0.000 1.031 47 V CA -0.162 62.020 62.300 -0.196 0.000 0.881 47 V CB 1.130 32.735 31.823 -0.363 0.000 0.982 47 V HN 0.733 nan 8.190 nan 0.000 0.451 48 L N 7.889 129.086 121.223 -0.044 0.000 2.335 48 L HA 0.397 4.740 4.340 0.005 0.000 0.268 48 L C -2.312 174.567 176.870 0.016 0.000 1.037 48 L CA -1.705 53.119 54.840 -0.026 0.000 0.895 48 L CB 1.617 43.632 42.059 -0.074 0.000 1.266 48 L HN 0.411 nan 8.230 nan 0.000 0.439 49 P HA 0.066 nan 4.420 nan 0.000 0.266 49 P C -0.595 176.727 177.300 0.037 0.000 1.215 49 P CA 0.125 63.262 63.100 0.061 0.000 0.763 49 P CB 1.107 32.855 31.700 0.080 0.000 0.806 50 S N 3.695 119.415 115.700 0.033 0.000 2.561 50 S HA 0.535 5.008 4.470 0.005 0.000 0.303 50 S C -0.322 174.293 174.600 0.024 0.000 1.110 50 S CA -0.673 57.538 58.200 0.018 0.000 1.034 50 S CB 1.733 64.934 63.200 0.002 0.000 1.010 50 S HN 0.438 nan 8.310 nan 0.000 0.482 51 R N 2.944 123.457 120.500 0.021 0.000 2.500 51 R HA 0.297 4.640 4.340 0.005 0.000 0.299 51 R C -1.132 175.177 176.300 0.015 0.000 1.038 51 R CA -0.394 55.719 56.100 0.022 0.000 0.903 51 R CB 0.281 30.599 30.300 0.030 0.000 1.177 51 R HN 0.722 nan 8.270 nan 0.000 0.455 52 N N 2.928 121.634 118.700 0.011 0.000 2.608 52 N HA -0.138 4.605 4.740 0.005 0.000 0.273 52 N C -0.164 175.347 175.510 0.001 0.000 1.133 52 N CA 1.334 54.389 53.050 0.007 0.000 0.726 52 N CB -0.848 37.647 38.487 0.012 0.000 0.890 52 N HN 0.510 nan 8.380 nan 0.000 0.548 53 V N -3.735 116.173 119.914 -0.009 0.000 3.157 53 V HA 0.555 4.678 4.120 0.005 0.000 0.361 53 V C 1.495 177.566 176.094 -0.037 0.000 1.421 53 V CA 0.290 62.577 62.300 -0.022 0.000 1.213 53 V CB 0.621 32.426 31.823 -0.029 0.000 1.164 53 V HN 0.358 nan 8.190 nan 0.000 0.559 54 A N 1.870 124.674 122.820 -0.027 0.000 2.084 54 A HA -0.199 4.124 4.320 0.005 0.000 0.221 54 A C 1.829 179.388 177.584 -0.042 0.000 1.161 54 A CA 2.199 54.217 52.037 -0.031 0.000 0.653 54 A CB -0.427 18.566 19.000 -0.011 0.000 0.802 54 A HN 0.836 nan 8.150 nan 0.000 0.457 55 D N -1.452 118.928 120.400 -0.035 0.000 2.348 55 D HA -0.064 4.579 4.640 0.005 0.000 0.211 55 D C 1.371 177.640 176.300 -0.052 0.000 0.998 55 D CA 1.578 55.559 54.000 -0.033 0.000 0.873 55 D CB -0.640 40.151 40.800 -0.015 0.000 0.925 55 D HN 0.491 nan 8.370 nan 0.000 0.524 56 T N -2.596 111.914 114.554 -0.072 0.000 2.980 56 T HA 0.087 4.440 4.350 0.005 0.000 0.252 56 T C 2.004 176.613 174.700 -0.152 0.000 0.962 56 T CA 0.564 62.611 62.100 -0.089 0.000 0.932 56 T CB -0.527 68.307 68.868 -0.057 0.000 1.188 56 T HN 0.021 nan 8.240 nan 0.000 0.500 57 V N 1.615 121.431 119.914 -0.163 0.000 2.287 57 V HA 0.057 4.180 4.120 0.005 0.000 0.248 57 V C 2.777 178.681 176.094 -0.316 0.000 1.053 57 V CA 1.982 64.153 62.300 -0.215 0.000 1.027 57 V CB -1.957 29.767 31.823 -0.164 0.000 0.646 57 V HN 0.502 nan 8.190 nan 0.000 0.447 58 G N 0.979 109.528 108.800 -0.418 0.000 2.529 58 G HA2 -0.212 3.751 3.960 0.005 0.000 0.219 58 G HA3 -0.212 3.751 3.960 0.005 0.000 0.219 58 G C 1.596 176.191 174.900 -0.508 0.000 1.177 58 G CA 1.351 45.940 45.100 -0.852 0.000 0.773 58 G HN 0.789 nan 8.290 nan 0.000 0.573 59 G N 0.815 109.446 108.800 -0.283 0.000 2.440 59 G HA2 -0.163 3.800 3.960 0.005 0.000 0.218 59 G HA3 -0.163 3.800 3.960 0.005 0.000 0.218 59 G C 1.804 176.603 174.900 -0.168 0.000 1.154 59 G CA 0.916 45.930 45.100 -0.142 0.000 0.767 59 G HN 0.462 nan 8.290 nan 0.000 0.552 60 I N 0.516 120.901 120.570 -0.309 0.000 2.113 60 I HA -0.146 4.027 4.170 0.005 0.000 0.238 60 I C 2.696 178.524 176.117 -0.481 0.000 1.070 60 I CA 0.892 61.826 61.300 -0.610 0.000 1.332 60 I CB -0.272 37.245 38.000 -0.806 0.000 1.044 60 I HN 0.125 nan 8.210 nan 0.000 0.402 61 I N 0.756 121.090 120.570 -0.394 0.000 2.151 61 I HA -0.363 3.810 4.170 0.005 0.000 0.243 61 I C 2.092 177.996 176.117 -0.355 0.000 1.080 61 I CA 1.534 62.604 61.300 -0.384 0.000 1.339 61 I CB -0.552 37.273 38.000 -0.292 0.000 1.039 61 I HN 0.276 nan 8.210 nan 0.000 0.409 62 D N 0.446 120.756 120.400 -0.150 0.000 2.097 62 D HA -0.178 4.465 4.640 0.005 0.000 0.195 62 D C 2.194 178.514 176.300 0.033 0.000 0.989 62 D CA 1.019 55.032 54.000 0.022 0.000 0.827 62 D CB -0.282 40.575 40.800 0.094 0.000 0.966 62 D HN 0.238 nan 8.370 nan 0.000 0.456 63 E N 0.344 120.561 120.200 0.029 0.000 2.085 63 E HA -0.126 4.227 4.350 0.005 0.000 0.194 63 E C 2.417 179.095 176.600 0.129 0.000 0.994 63 E CA 0.358 56.837 56.400 0.131 0.000 0.801 63 E CB -0.235 29.652 29.700 0.311 0.000 0.743 63 E HN 0.397 nan 8.360 nan 0.000 0.453 64 I N -0.035 120.556 120.570 0.036 0.000 2.179 64 I HA -0.288 3.885 4.170 0.005 0.000 0.242 64 I C 2.233 178.398 176.117 0.080 0.000 1.088 64 I CA 1.228 62.550 61.300 0.037 0.000 1.357 64 I CB -0.379 37.564 38.000 -0.095 0.000 1.051 64 I HN 0.211 nan 8.210 nan 0.000 0.409 65 H N 0.145 119.243 119.070 0.047 0.000 2.387 65 H HA -0.132 4.427 4.556 0.005 0.000 0.299 65 H C 2.341 177.694 175.328 0.041 0.000 1.090 65 H CA 0.911 56.982 56.048 0.038 0.000 1.332 65 H CB 0.043 29.826 29.762 0.034 0.000 1.386 65 H HN 0.395 nan 8.280 nan 0.000 0.516 66 A N 0.967 123.892 122.820 0.175 0.000 1.872 66 A HA -0.119 4.204 4.320 0.005 0.000 0.214 66 A C 2.249 179.890 177.584 0.094 0.000 1.187 66 A CA 1.050 53.157 52.037 0.116 0.000 0.614 66 A CB -0.631 18.431 19.000 0.102 0.000 0.826 66 A HN 0.322 nan 8.150 nan 0.000 0.442 67 L N 0.788 122.075 121.223 0.107 0.000 2.013 67 L HA -0.239 4.104 4.340 0.005 0.000 0.212 67 L C 1.785 178.692 176.870 0.061 0.000 1.073 67 L CA 2.504 57.397 54.840 0.088 0.000 0.753 67 L CB -0.903 41.234 42.059 0.129 0.000 0.890 67 L HN 0.354 nan 8.230 nan 0.000 0.432 68 N N -0.258 118.491 118.700 0.082 0.000 2.205 68 N HA -0.173 4.570 4.740 0.005 0.000 0.186 68 N C 1.683 177.216 175.510 0.038 0.000 1.015 68 N CA 1.251 54.338 53.050 0.062 0.000 0.862 68 N CB -0.237 38.303 38.487 0.089 0.000 0.986 68 N HN 0.468 nan 8.380 nan 0.000 0.429 69 E N 1.086 121.311 120.200 0.043 0.000 2.038 69 E HA -0.130 4.223 4.350 0.005 0.000 0.195 69 E C 2.102 178.709 176.600 0.012 0.000 1.000 69 E CA 0.938 57.352 56.400 0.024 0.000 0.803 69 E CB -0.299 29.418 29.700 0.028 0.000 0.750 69 E HN 0.408 nan 8.360 nan 0.000 0.448 70 R N 0.195 120.702 120.500 0.012 0.000 2.070 70 R HA 0.061 4.404 4.340 0.005 0.000 0.233 70 R C 0.581 176.869 176.300 -0.019 0.000 1.137 70 R CA 1.318 57.415 56.100 -0.005 0.000 0.945 70 R CB 0.043 30.336 30.300 -0.010 0.000 0.845 70 R HN 0.044 nan 8.270 nan 0.000 0.430 71 A N 0.948 123.754 122.820 -0.023 0.000 2.476 71 A HA 0.409 4.732 4.320 0.005 0.000 0.280 71 A C -2.653 174.923 177.584 -0.014 0.000 1.081 71 A CA -1.618 50.398 52.037 -0.035 0.000 0.753 71 A CB 1.344 20.293 19.000 -0.084 0.000 1.248 71 A HN -0.113 nan 8.150 nan 0.000 0.424 72 P HA 0.300 nan 4.420 nan 0.000 0.269 72 P C 0.168 177.473 177.300 0.008 0.000 1.263 72 P CA 0.357 63.462 63.100 0.008 0.000 0.813 72 P CB 0.481 32.184 31.700 0.004 0.000 0.868 73 L N 2.730 123.967 121.223 0.022 0.000 2.806 73 L HA 0.268 4.611 4.340 0.005 0.000 0.242 73 L C 0.304 177.192 176.870 0.031 0.000 1.068 73 L CA 0.178 55.032 54.840 0.024 0.000 0.923 73 L CB 0.388 42.469 42.059 0.035 0.000 1.364 73 L HN 0.183 nan 8.230 nan 0.000 0.511 74 I N 0.597 121.192 120.570 0.041 0.000 2.355 74 I HA 0.147 4.320 4.170 0.005 0.000 0.288 74 I C 0.271 176.409 176.117 0.035 0.000 0.999 74 I CA -0.015 61.305 61.300 0.034 0.000 1.163 74 I CB 1.228 39.251 38.000 0.038 0.000 1.316 74 I HN 0.106 nan 8.210 nan 0.000 0.454 75 D N 4.164 124.576 120.400 0.020 0.000 2.354 75 D HA 0.004 4.647 4.640 0.005 0.000 0.209 75 D C 0.636 176.951 176.300 0.026 0.000 1.015 75 D CA 0.665 54.678 54.000 0.021 0.000 0.867 75 D CB 1.310 42.116 40.800 0.010 0.000 0.933 75 D HN 0.556 nan 8.370 nan 0.000 0.520 76 Q N 0.771 120.584 119.800 0.022 0.000 2.378 76 Q HA 0.308 4.651 4.340 0.005 0.000 0.262 76 Q C -1.999 174.009 176.000 0.012 0.000 0.978 76 Q CA -0.408 55.411 55.803 0.026 0.000 0.918 76 Q CB 1.810 30.559 28.738 0.018 0.000 1.415 76 Q HN -0.032 nan 8.270 nan 0.000 0.409 77 I N 4.666 125.251 120.570 0.025 0.000 2.354 77 I HA 0.291 4.464 4.170 0.005 0.000 0.286 77 I C -1.026 175.106 176.117 0.024 0.000 1.007 77 I CA -0.829 60.467 61.300 -0.008 0.000 1.167 77 I CB 1.193 39.167 38.000 -0.044 0.000 1.320 77 I HN 0.456 nan 8.210 nan 0.000 0.458 78 L N 7.692 128.928 121.223 0.020 0.000 2.264 78 L HA 0.342 4.685 4.340 0.005 0.000 0.287 78 L C -0.047 176.864 176.870 0.069 0.000 1.039 78 L CA -0.368 54.535 54.840 0.105 0.000 0.829 78 L CB 1.324 43.420 42.059 0.061 0.000 1.211 78 L HN 0.270 nan 8.230 nan 0.000 0.427 79 V N 4.903 124.869 119.914 0.085 0.000 2.372 79 V HA 0.190 4.313 4.120 0.005 0.000 0.261 79 V C 0.169 176.339 176.094 0.126 0.000 1.055 79 V CA -0.460 61.873 62.300 0.054 0.000 0.930 79 V CB 1.229 33.055 31.823 0.005 0.000 1.031 79 V HN 0.409 nan 8.190 nan 0.000 0.479 80 V N 4.839 124.816 119.914 0.105 0.000 2.320 80 V HA 0.260 4.383 4.120 0.005 0.000 0.265 80 V C -0.006 176.136 176.094 0.080 0.000 1.048 80 V CA -0.419 61.951 62.300 0.117 0.000 0.865 80 V CB 1.313 33.176 31.823 0.068 0.000 1.043 80 V HN 0.911 nan 8.190 nan 0.000 0.474 81 D N 4.225 124.672 120.400 0.079 0.000 2.193 81 D HA 0.513 5.156 4.640 0.005 0.000 0.244 81 D C 0.657 176.987 176.300 0.051 0.000 1.064 81 D CA -0.437 53.593 54.000 0.051 0.000 0.845 81 D CB 2.053 42.875 40.800 0.036 0.000 1.148 81 D HN 0.546 nan 8.370 nan 0.000 0.464 82 A N 3.593 126.438 122.820 0.042 0.000 2.324 82 A HA 0.165 4.488 4.320 0.005 0.000 0.240 82 A C 0.052 177.655 177.584 0.032 0.000 1.347 82 A CA -0.199 51.862 52.037 0.040 0.000 1.036 82 A CB -0.642 18.381 19.000 0.038 0.000 0.917 82 A HN 0.652 nan 8.150 nan 0.000 0.519 83 D N 0.185 120.604 120.400 0.030 0.000 2.697 83 D HA -0.122 4.521 4.640 0.005 0.000 0.238 83 D C -0.024 176.287 176.300 0.018 0.000 1.152 83 D CA 1.384 55.398 54.000 0.023 0.000 0.666 83 D CB -2.014 38.800 40.800 0.023 0.000 1.037 83 D HN 0.454 nan 8.370 nan 0.000 0.423 84 S N 0.763 116.473 115.700 0.016 0.000 2.568 84 S HA 0.070 4.543 4.470 0.005 0.000 0.282 84 S C 1.621 176.227 174.600 0.011 0.000 1.338 84 S CA -0.372 57.836 58.200 0.013 0.000 1.045 84 S CB 1.346 64.553 63.200 0.011 0.000 0.873 84 S HN 0.418 nan 8.310 nan 0.000 0.516 85 E N 1.778 121.985 120.200 0.010 0.000 2.479 85 E HA -0.087 4.266 4.350 0.005 0.000 0.193 85 E C 0.333 176.937 176.600 0.008 0.000 1.049 85 E CA 0.467 56.872 56.400 0.009 0.000 0.870 85 E CB -0.139 29.567 29.700 0.009 0.000 0.944 85 E HN 0.742 nan 8.360 nan 0.000 0.492 86 D N 0.466 120.870 120.400 0.007 0.000 2.339 86 D HA 0.089 4.732 4.640 0.005 0.000 0.217 86 D C 1.186 177.490 176.300 0.005 0.000 1.050 86 D CA 0.635 54.638 54.000 0.006 0.000 0.856 86 D CB -0.065 40.738 40.800 0.005 0.000 0.922 86 D HN 0.247 nan 8.370 nan 0.000 0.518 87 G N -0.201 108.602 108.800 0.005 0.000 2.142 87 G HA2 -0.311 3.652 3.960 0.005 0.000 0.225 87 G HA3 -0.311 3.652 3.960 0.005 0.000 0.225 87 G C 0.962 175.865 174.900 0.004 0.000 1.015 87 G CA 0.484 45.587 45.100 0.006 0.000 0.716 87 G HN 0.305 nan 8.290 nan 0.000 0.508 88 T N 0.626 115.180 114.554 -0.000 0.000 2.684 88 T HA -0.009 4.344 4.350 0.005 0.000 0.267 88 T C 2.872 177.568 174.700 -0.006 0.000 1.036 88 T CA 2.662 64.757 62.100 -0.008 0.000 1.148 88 T CB -0.385 68.478 68.868 -0.008 0.000 0.863 88 T HN 1.320 nan 8.240 nan 0.000 0.436 89 A N 1.279 124.097 122.820 -0.003 0.000 1.892 89 A HA -0.023 4.300 4.320 0.005 0.000 0.218 89 A C 2.620 180.202 177.584 -0.003 0.000 1.188 89 A CA 2.211 54.244 52.037 -0.007 0.000 0.631 89 A CB -1.464 17.532 19.000 -0.007 0.000 0.822 89 A HN 0.540 nan 8.150 nan 0.000 0.447 90 G N -0.759 108.043 108.800 0.004 0.000 2.421 90 G HA2 -0.106 3.857 3.960 0.005 0.000 0.216 90 G HA3 -0.106 3.857 3.960 0.005 0.000 0.216 90 G C 1.528 176.451 174.900 0.038 0.000 1.171 90 G CA 1.292 46.399 45.100 0.013 0.000 0.775 90 G HN 0.351 nan 8.290 nan 0.000 0.543 91 V N 1.711 121.654 119.914 0.048 0.000 2.255 91 V HA -0.186 3.937 4.120 0.005 0.000 0.247 91 V C 3.355 179.527 176.094 0.131 0.000 1.051 91 V CA 2.196 64.559 62.300 0.104 0.000 1.018 91 V CB -1.059 30.783 31.823 0.031 0.000 0.641 91 V HN 0.485 nan 8.190 nan 0.000 0.445 92 A N -0.067 122.774 122.820 0.035 0.000 1.883 92 A HA -0.140 4.183 4.320 0.005 0.000 0.217 92 A C 2.431 180.045 177.584 0.051 0.000 1.186 92 A CA 2.308 54.355 52.037 0.018 0.000 0.624 92 A CB -0.875 18.113 19.000 -0.021 0.000 0.822 92 A HN 0.595 nan 8.150 nan 0.000 0.444 93 A N -0.491 122.344 122.820 0.026 0.000 1.877 93 A HA -0.121 4.202 4.320 0.005 0.000 0.216 93 A C 2.528 180.130 177.584 0.030 0.000 1.186 93 A CA 2.333 54.375 52.037 0.010 0.000 0.620 93 A CB -1.081 17.910 19.000 -0.015 0.000 0.822 93 A HN 0.805 nan 8.150 nan 0.000 0.443 94 S N -0.911 114.816 115.700 0.045 0.000 2.383 94 S HA -0.229 4.244 4.470 0.005 0.000 0.229 94 S C 1.724 176.305 174.600 -0.031 0.000 1.030 94 S CA 1.512 59.715 58.200 0.004 0.000 1.002 94 S CB -0.684 62.520 63.200 0.007 0.000 0.829 94 S HN 0.711 nan 8.310 nan 0.000 0.467 95 H N -0.370 118.709 119.070 0.014 0.000 2.539 95 H HA 0.245 4.804 4.556 0.005 0.000 0.267 95 H C 1.687 177.092 175.328 0.128 0.000 0.982 95 H CA 0.629 56.705 56.048 0.046 0.000 1.146 95 H CB 0.339 30.106 29.762 0.008 0.000 1.382 95 H HN 0.658 nan 8.280 nan 0.000 0.577 96 G N 0.406 109.313 108.800 0.178 0.000 2.201 96 G HA2 -0.219 3.744 3.960 0.005 0.000 0.212 96 G HA3 -0.219 3.744 3.960 0.005 0.000 0.212 96 G C 0.469 175.469 174.900 0.166 0.000 0.994 96 G CA 0.005 45.217 45.100 0.187 0.000 0.644 96 G HN 0.589 nan 8.290 nan 0.000 0.508 97 A N 0.286 123.171 122.820 0.109 0.000 2.322 97 A HA 0.671 4.994 4.320 0.005 0.000 0.269 97 A C 0.379 177.963 177.584 0.000 0.000 1.094 97 A CA 0.010 52.073 52.037 0.043 0.000 0.807 97 A CB 0.368 19.361 19.000 -0.012 0.000 1.047 97 A HN 0.444 nan 8.150 nan 0.000 0.487 98 E N 0.001 120.195 120.200 -0.010 0.000 2.373 98 E HA 0.406 4.759 4.350 0.005 0.000 0.267 98 E C -0.947 175.557 176.600 -0.160 0.000 1.032 98 E CA -0.143 56.194 56.400 -0.106 0.000 0.889 98 E CB 1.129 30.804 29.700 -0.042 0.000 0.984 98 E HN 0.345 nan 8.360 nan 0.000 0.425 99 V N 3.670 123.371 119.914 -0.354 0.000 2.604 99 V HA 0.405 4.528 4.120 0.005 0.000 0.305 99 V C -1.136 174.669 176.094 -0.481 0.000 1.043 99 V CA -0.765 61.380 62.300 -0.258 0.000 0.888 99 V CB 0.835 32.574 31.823 -0.139 0.000 0.995 99 V HN 0.565 nan 8.190 nan 0.000 0.429 100 Y N 1.002 121.295 120.300 -0.012 0.000 2.524 100 Y HA 0.554 5.107 4.550 0.005 0.000 0.347 100 Y C 0.317 176.216 175.900 -0.002 0.000 1.005 100 Y CA -0.744 57.350 58.100 -0.009 0.000 1.025 100 Y CB 2.245 40.695 38.460 -0.017 0.000 1.275 100 Y HN 0.537 nan 8.280 nan 0.000 0.460 101 S N 1.380 117.176 115.700 0.160 0.000 2.489 101 S HA 0.102 4.575 4.470 0.005 0.000 0.277 101 S C 0.939 175.601 174.600 0.102 0.000 1.230 101 S CA -0.482 57.779 58.200 0.102 0.000 1.053 101 S CB 0.461 63.703 63.200 0.070 0.000 0.955 101 S HN 0.838 nan 8.310 nan 0.000 0.488 102 E N 4.144 124.394 120.200 0.084 0.000 2.267 102 E HA -0.194 4.159 4.350 0.005 0.000 0.197 102 E C 0.866 177.515 176.600 0.081 0.000 0.998 102 E CA 1.094 57.540 56.400 0.077 0.000 0.830 102 E CB -0.199 29.547 29.700 0.076 0.000 0.751 102 E HN 0.610 nan 8.360 nan 0.000 0.491 103 N N 0.979 119.723 118.700 0.074 0.000 2.416 103 N HA -0.049 4.694 4.740 0.005 0.000 0.177 103 N C 1.289 176.845 175.510 0.076 0.000 1.036 103 N CA 0.875 53.969 53.050 0.074 0.000 0.901 103 N CB 0.155 38.675 38.487 0.056 0.000 0.976 103 N HN 0.429 nan 8.380 nan 0.000 0.444 104 E N 0.562 120.806 120.200 0.073 0.000 2.250 104 E HA 0.086 4.439 4.350 0.005 0.000 0.192 104 E C 0.347 176.986 176.600 0.065 0.000 0.986 104 E CA 0.076 56.517 56.400 0.069 0.000 0.849 104 E CB 0.326 30.069 29.700 0.071 0.000 0.797 104 E HN 0.252 nan 8.360 nan 0.000 0.482 105 L N 1.855 123.112 121.223 0.057 0.000 2.426 105 L HA 0.050 4.393 4.340 0.005 0.000 0.271 105 L C 0.559 177.456 176.870 0.046 0.000 1.169 105 L CA -0.383 54.465 54.840 0.012 0.000 0.836 105 L CB 0.181 42.208 42.059 -0.053 0.000 1.112 105 L HN 0.136 nan 8.230 nan 0.000 0.465 106 M N 0.850 120.470 119.600 0.032 0.000 2.253 106 M HA -0.218 4.265 4.480 0.005 0.000 0.199 106 M C 1.449 177.890 176.300 0.234 0.000 0.342 106 M CA 1.042 56.427 55.300 0.141 0.000 0.417 106 M CB -2.535 30.150 32.600 0.141 0.000 1.338 106 M HN 0.912 nan 8.290 nan 0.000 0.920 107 S N -1.210 114.570 115.700 0.134 0.000 2.507 107 S HA 0.050 4.523 4.470 0.005 0.000 0.235 107 S C 1.846 176.508 174.600 0.105 0.000 0.988 107 S CA 0.965 59.237 58.200 0.121 0.000 0.944 107 S CB -0.418 62.826 63.200 0.074 0.000 0.762 107 S HN 0.712 nan 8.310 nan 0.000 0.526 108 G N -0.127 108.715 108.800 0.070 0.000 2.498 108 G HA2 -0.116 3.847 3.960 0.005 0.000 0.219 108 G HA3 -0.116 3.847 3.960 0.005 0.000 0.219 108 G C 0.781 175.613 174.900 -0.114 0.000 1.119 108 G CA 0.405 45.474 45.100 -0.052 0.000 0.766 108 G HN 0.673 nan 8.290 nan 0.000 0.552 109 Y N 0.773 121.137 120.300 0.107 0.000 2.461 109 Y HA 0.369 4.922 4.550 0.005 0.000 0.277 109 Y C 1.816 177.789 175.900 0.123 0.000 1.182 109 Y CA 0.019 58.192 58.100 0.122 0.000 1.276 109 Y CB 0.160 38.727 38.460 0.177 0.000 1.087 109 Y HN 0.382 nan 8.280 nan 0.000 0.519 110 G N 0.368 109.283 108.800 0.192 0.000 2.741 110 G HA2 -0.259 3.704 3.960 0.005 0.000 0.222 110 G HA3 -0.259 3.704 3.960 0.005 0.000 0.222 110 G C -0.814 174.176 174.900 0.150 0.000 1.364 110 G CA -0.637 44.550 45.100 0.145 0.000 0.866 110 G HN 0.162 nan 8.290 nan 0.000 0.555 111 D N 0.412 120.866 120.400 0.089 0.000 2.362 111 D HA 0.516 5.159 4.640 0.005 0.000 0.238 111 D C 0.991 177.336 176.300 0.075 0.000 1.212 111 D CA 1.022 55.058 54.000 0.061 0.000 0.902 111 D CB 0.584 41.389 40.800 0.009 0.000 1.180 111 D HN 1.085 nan 8.370 nan 0.000 0.445 112 A N 0.896 123.756 122.820 0.068 0.000 2.328 112 A HA 0.226 4.549 4.320 0.005 0.000 0.284 112 A C -0.583 177.033 177.584 0.054 0.000 1.160 112 A CA -0.384 51.723 52.037 0.117 0.000 0.818 112 A CB -0.054 19.014 19.000 0.113 0.000 1.087 112 A HN 0.525 nan 8.150 nan 0.000 0.504 113 H N 2.042 121.140 119.070 0.047 0.000 2.998 113 H HA 0.438 4.997 4.556 0.005 0.000 0.241 113 H C 1.314 176.663 175.328 0.034 0.000 1.852 113 H CA 1.124 57.191 56.048 0.032 0.000 1.419 113 H CB -0.463 29.305 29.762 0.010 0.000 1.793 113 H HN 1.326 nan 8.280 nan 0.000 0.553 114 G N 0.849 109.715 108.800 0.109 0.000 2.698 114 G HA2 -0.372 3.591 3.960 0.005 0.000 0.233 114 G HA3 -0.372 3.591 3.960 0.005 0.000 0.233 114 G C 1.120 176.077 174.900 0.096 0.000 1.352 114 G CA 0.104 45.260 45.100 0.093 0.000 0.879 114 G HN 0.555 nan 8.290 nan 0.000 0.567 115 K N -0.030 120.421 120.400 0.086 0.000 2.063 115 K HA -0.071 4.252 4.320 0.005 0.000 0.208 115 K C 2.815 179.464 176.600 0.082 0.000 1.048 115 K CA 2.406 58.739 56.287 0.077 0.000 0.928 115 K CB -0.936 31.604 32.500 0.066 0.000 0.713 115 K HN 0.822 nan 8.250 nan 0.000 0.442 116 G N 1.088 109.933 108.800 0.074 0.000 2.446 116 G HA2 -0.316 3.647 3.960 0.005 0.000 0.217 116 G HA3 -0.316 3.647 3.960 0.005 0.000 0.217 116 G C 1.261 176.275 174.900 0.190 0.000 1.168 116 G CA 1.163 46.330 45.100 0.112 0.000 0.771 116 G HN 0.360 nan 8.290 nan 0.000 0.551 117 D N 0.897 121.381 120.400 0.139 0.000 2.106 117 D HA -0.083 4.560 4.640 0.005 0.000 0.191 117 D C 2.851 179.268 176.300 0.195 0.000 0.997 117 D CA 1.415 55.516 54.000 0.168 0.000 0.834 117 D CB -0.496 40.403 40.800 0.165 0.000 0.956 117 D HN 0.237 nan 8.370 nan 0.000 0.448 118 A N 0.226 123.132 122.820 0.143 0.000 1.908 118 A HA -0.205 4.117 4.320 0.005 0.000 0.218 118 A C 2.411 180.061 177.584 0.111 0.000 1.181 118 A CA 1.992 54.096 52.037 0.110 0.000 0.627 118 A CB -0.629 18.426 19.000 0.093 0.000 0.818 118 A HN 0.301 nan 8.150 nan 0.000 0.445 119 M N -2.776 116.917 119.600 0.154 0.000 2.132 119 M HA -0.131 4.352 4.480 0.005 0.000 0.263 119 M C 2.095 178.460 176.300 0.108 0.000 1.065 119 M CA 1.719 57.147 55.300 0.213 0.000 1.122 119 M CB -0.361 32.297 32.600 0.096 0.000 1.365 119 M HN 0.725 nan 8.290 nan 0.000 0.411 120 W N 1.741 122.890 121.300 -0.251 0.000 2.354 120 W HA -0.148 4.515 4.660 0.005 0.000 0.315 120 W C 2.312 178.596 176.519 -0.392 0.000 1.206 120 W CA 1.573 58.494 57.345 -0.707 0.000 1.290 120 W CB -0.307 28.811 29.460 -0.570 0.000 1.152 120 W HN 0.000 nan 8.180 nan 0.000 0.489 121 R N 0.122 120.511 120.500 -0.184 0.000 2.127 121 R HA -0.148 4.195 4.340 0.005 0.000 0.238 121 R C 2.293 178.385 176.300 -0.346 0.000 1.134 121 R CA 1.453 57.350 56.100 -0.339 0.000 0.975 121 R CB -0.992 29.260 30.300 -0.080 0.000 0.865 121 R HN 0.256 nan 8.270 nan 0.000 0.447 122 A N 1.217 123.894 122.820 -0.239 0.000 2.070 122 A HA -0.101 4.222 4.320 0.005 0.000 0.220 122 A C 2.042 179.440 177.584 -0.311 0.000 1.159 122 A CA 0.991 52.872 52.037 -0.260 0.000 0.656 122 A CB -0.448 18.469 19.000 -0.139 0.000 0.800 122 A HN 0.210 nan 8.150 nan 0.000 0.453 123 L N 0.483 121.494 121.223 -0.353 0.000 2.353 123 L HA -0.142 4.201 4.340 0.005 0.000 0.220 123 L C 2.590 179.272 176.870 -0.312 0.000 1.133 123 L CA 1.272 55.921 54.840 -0.318 0.000 0.798 123 L CB -0.353 41.475 42.059 -0.384 0.000 0.922 123 L HN 0.604 nan 8.230 nan 0.000 0.445 124 S N -1.063 114.418 115.700 -0.366 0.000 2.528 124 S HA -0.006 4.467 4.470 0.005 0.000 0.219 124 S C 1.354 175.805 174.600 -0.249 0.000 0.985 124 S CA 0.453 58.475 58.200 -0.296 0.000 0.914 124 S CB 0.136 63.153 63.200 -0.305 0.000 0.776 124 S HN 0.290 nan 8.310 nan 0.000 0.526 125 V N -0.547 119.178 119.914 -0.316 0.000 3.477 125 V HA 0.336 4.458 4.120 0.005 0.000 0.297 125 V C 0.563 176.517 176.094 -0.234 0.000 1.433 125 V CA 0.053 62.158 62.300 -0.324 0.000 1.052 125 V CB -0.851 30.559 31.823 -0.688 0.000 0.895 125 V HN 0.509 nan 8.190 nan 0.000 0.438 126 T N -0.513 113.917 114.554 -0.206 0.000 2.779 126 T HA 0.426 4.779 4.350 0.005 0.000 0.296 126 T C 0.728 175.376 174.700 -0.086 0.000 0.938 126 T CA -0.302 61.714 62.100 -0.140 0.000 1.119 126 T CB 1.298 70.080 68.868 -0.142 0.000 0.891 126 T HN 0.459 nan 8.240 nan 0.000 0.526 127 R N 2.142 122.610 120.500 -0.054 0.000 2.290 127 R HA 0.218 4.561 4.340 0.005 0.000 0.197 127 R C 1.471 177.757 176.300 -0.024 0.000 0.913 127 R CA -0.078 56.003 56.100 -0.032 0.000 1.040 127 R CB 0.273 30.564 30.300 -0.015 0.000 0.992 127 R HN 0.784 nan 8.270 nan 0.000 0.500 128 G N 0.605 109.388 108.800 -0.027 0.000 2.527 128 G HA2 -0.027 3.936 3.960 0.005 0.000 0.248 128 G HA3 -0.027 3.936 3.960 0.005 0.000 0.248 128 G C 0.015 174.910 174.900 -0.009 0.000 1.231 128 G CA -0.481 44.608 45.100 -0.018 0.000 0.838 128 G HN -0.002 nan 8.290 nan 0.000 0.570 129 D N 0.032 120.429 120.400 -0.006 0.000 2.178 129 D HA -0.060 4.583 4.640 0.005 0.000 0.202 129 D C 1.085 177.386 176.300 0.002 0.000 0.974 129 D CA 0.995 54.994 54.000 -0.002 0.000 0.841 129 D CB 0.219 41.017 40.800 -0.004 0.000 0.953 129 D HN 0.158 nan 8.370 nan 0.000 0.478 130 L N 0.615 121.838 121.223 -0.000 0.000 2.331 130 L HA 0.427 4.770 4.340 0.005 0.000 0.275 130 L C -0.402 176.478 176.870 0.018 0.000 1.022 130 L CA -0.791 54.053 54.840 0.007 0.000 0.812 130 L CB 2.712 44.767 42.059 -0.006 0.000 1.257 130 L HN -0.344 nan 8.230 nan 0.000 0.435 131 V N 3.457 123.416 119.914 0.076 0.000 2.444 131 V HA 0.377 4.500 4.120 0.005 0.000 0.294 131 V C -0.639 175.467 176.094 0.019 0.000 1.022 131 V CA -0.501 61.820 62.300 0.035 0.000 0.850 131 V CB 2.125 34.022 31.823 0.122 0.000 0.992 131 V HN 0.455 nan 8.190 nan 0.000 0.426 132 L N 6.332 127.461 121.223 -0.157 0.000 2.316 132 L HA 0.621 4.964 4.340 0.005 0.000 0.280 132 L C -1.109 175.573 176.870 -0.314 0.000 1.006 132 L CA -0.017 54.735 54.840 -0.147 0.000 0.836 132 L CB 0.892 42.908 42.059 -0.071 0.000 1.221 132 L HN 0.532 nan 8.230 nan 0.000 0.418 133 Y N 5.527 125.627 120.300 -0.334 0.000 2.304 133 Y HA 0.598 5.151 4.550 0.005 0.000 0.328 133 Y C 0.160 175.880 175.900 -0.301 0.000 1.123 133 Y CA 0.035 57.882 58.100 -0.423 0.000 1.218 133 Y CB 1.114 39.072 38.460 -0.836 0.000 1.207 133 Y HN 0.457 nan 8.280 nan 0.000 0.495 134 I N 2.711 123.271 120.570 -0.017 0.000 2.619 134 I HA 0.186 4.359 4.170 0.005 0.000 0.292 134 I C -1.136 174.998 176.117 0.029 0.000 1.100 134 I CA -1.087 60.227 61.300 0.024 0.000 1.043 134 I CB 2.003 40.020 38.000 0.028 0.000 1.239 134 I HN 0.471 nan 8.210 nan 0.000 0.420 135 D N 3.880 124.317 120.400 0.062 0.000 2.390 135 D HA 0.250 4.893 4.640 0.005 0.000 0.249 135 D C 0.583 176.886 176.300 0.006 0.000 1.144 135 D CA 0.229 54.257 54.000 0.047 0.000 0.880 135 D CB 1.769 42.609 40.800 0.068 0.000 1.182 135 D HN 0.626 nan 8.370 nan 0.000 0.451 136 A N 2.618 125.428 122.820 -0.017 0.000 2.307 136 A HA -0.010 4.313 4.320 0.005 0.000 0.218 136 A C 0.884 178.437 177.584 -0.051 0.000 1.228 136 A CA -0.031 51.967 52.037 -0.066 0.000 0.857 136 A CB 0.072 19.036 19.000 -0.061 0.000 0.897 136 A HN 0.502 nan 8.150 nan 0.000 0.495 137 D N -1.128 119.264 120.400 -0.013 0.000 2.395 137 D HA 0.026 4.669 4.640 0.005 0.000 0.213 137 D C -0.124 176.180 176.300 0.005 0.000 1.110 137 D CA 0.134 54.131 54.000 -0.005 0.000 0.835 137 D CB -0.899 39.908 40.800 0.012 0.000 0.965 137 D HN 0.062 nan 8.370 nan 0.000 0.505 138 T N 1.483 116.049 114.554 0.021 0.000 2.853 138 T HA 0.098 4.451 4.350 0.005 0.000 0.298 138 T C 1.399 176.124 174.700 0.041 0.000 0.978 138 T CA -0.381 61.749 62.100 0.050 0.000 1.152 138 T CB 1.755 70.715 68.868 0.153 0.000 0.914 138 T HN -0.015 nan 8.240 nan 0.000 0.539 139 R N 2.343 122.857 120.500 0.023 0.000 2.073 139 R HA 0.009 4.352 4.340 0.005 0.000 0.229 139 R C 0.657 176.975 176.300 0.031 0.000 1.120 139 R CA 0.885 56.995 56.100 0.017 0.000 0.967 139 R CB -0.261 30.043 30.300 0.007 0.000 0.862 139 R HN 0.695 nan 8.270 nan 0.000 0.436 140 D N -0.099 120.322 120.400 0.035 0.000 2.412 140 D HA 0.063 4.706 4.640 0.005 0.000 0.276 140 D C -1.417 174.911 176.300 0.047 0.000 1.196 140 D CA -0.474 53.547 54.000 0.034 0.000 0.905 140 D CB -0.112 40.688 40.800 0.000 0.000 1.081 140 D HN -0.144 nan 8.370 nan 0.000 0.502 141 F N 3.253 123.166 119.950 -0.061 0.000 2.468 141 F HA 0.363 4.893 4.527 0.005 0.000 0.356 141 F C 0.319 176.080 175.800 -0.064 0.000 1.167 141 F CA -0.436 57.520 58.000 -0.072 0.000 1.135 141 F CB 0.127 39.085 39.000 -0.069 0.000 1.197 141 F HN 0.145 nan 8.300 nan 0.000 0.569 142 R N 6.860 127.115 120.500 -0.407 0.000 2.500 142 R HA 0.277 4.620 4.340 0.005 0.000 0.275 142 R C -1.620 174.387 176.300 -0.488 0.000 1.051 142 R CA -1.429 54.477 56.100 -0.324 0.000 1.088 142 R CB -0.040 30.097 30.300 -0.271 0.000 1.063 142 R HN 0.334 nan 8.270 nan 0.000 0.511 143 P HA -0.305 nan 4.420 nan 0.000 0.216 143 P C 0.906 178.053 177.300 -0.254 0.000 1.157 143 P CA 1.381 64.452 63.100 -0.049 0.000 0.880 143 P CB 0.097 31.903 31.700 0.176 0.000 0.791 144 Q N -0.892 118.564 119.800 -0.573 0.000 2.439 144 Q HA -0.122 4.221 4.340 0.005 0.000 0.211 144 Q C 1.588 177.116 176.000 -0.786 0.000 0.978 144 Q CA 1.205 56.311 55.803 -1.162 0.000 0.897 144 Q CB -1.048 26.803 28.738 -1.478 0.000 0.956 144 Q HN 0.211 nan 8.270 nan 0.000 0.483 145 L N 0.815 121.616 121.223 -0.702 0.000 2.217 145 L HA 0.027 4.370 4.340 0.005 0.000 0.211 145 L C 2.390 179.095 176.870 -0.274 0.000 1.107 145 L CA 1.597 56.093 54.840 -0.575 0.000 0.783 145 L CB -1.078 40.408 42.059 -0.956 0.000 0.919 145 L HN 0.321 nan 8.230 nan 0.000 0.442 146 A N -1.149 121.558 122.820 -0.189 0.000 1.878 146 A HA -0.145 4.178 4.320 0.005 0.000 0.213 146 A C 2.090 179.708 177.584 0.057 0.000 1.192 146 A CA 1.303 53.402 52.037 0.104 0.000 0.619 146 A CB -0.603 18.558 19.000 0.269 0.000 0.837 146 A HN 0.506 nan 8.150 nan 0.000 0.446 147 Y N -1.698 118.587 120.300 -0.024 0.000 2.503 147 Y HA 0.394 4.947 4.550 0.004 0.000 0.277 147 Y C 2.018 177.909 175.900 -0.014 0.000 1.102 147 Y CA 0.111 58.204 58.100 -0.012 0.000 1.261 147 Y CB -1.010 37.457 38.460 0.012 0.000 1.096 147 Y HN 0.089 nan 8.280 nan 0.000 0.546 148 G N 1.942 110.477 108.800 -0.441 0.000 2.529 148 G HA2 -0.354 3.609 3.960 0.005 0.000 0.219 148 G HA3 -0.354 3.609 3.960 0.005 0.000 0.219 148 G C 1.584 176.446 174.900 -0.063 0.000 1.177 148 G CA 2.752 47.744 45.100 -0.180 0.000 0.773 148 G HN 0.655 nan 8.290 nan 0.000 0.573 149 V N -1.032 118.839 119.914 -0.071 0.000 2.970 149 V HA 0.152 4.275 4.120 0.005 0.000 0.260 149 V C 2.585 178.593 176.094 -0.143 0.000 1.100 149 V CA 1.139 63.397 62.300 -0.071 0.000 1.122 149 V CB -0.396 31.421 31.823 -0.010 0.000 0.721 149 V HN 0.343 nan 8.190 nan 0.000 0.483 150 L N 1.217 122.366 121.223 -0.124 0.000 2.201 150 L HA 0.098 4.441 4.340 0.005 0.000 0.212 150 L C 2.826 179.501 176.870 -0.325 0.000 1.105 150 L CA 1.232 55.986 54.840 -0.144 0.000 0.775 150 L CB -1.300 40.733 42.059 -0.043 0.000 0.913 150 L HN 0.476 nan 8.230 nan 0.000 0.440 151 G N 1.636 110.083 108.800 -0.589 0.000 2.719 151 G HA2 -0.275 3.688 3.960 0.005 0.000 0.219 151 G HA3 -0.275 3.688 3.960 0.005 0.000 0.219 151 G C -0.757 173.406 174.900 -1.229 0.000 1.234 151 G CA 1.140 45.355 45.100 -1.475 0.000 0.788 151 G HN 0.300 nan 8.290 nan 0.000 0.619 152 P HA 0.003 nan 4.420 nan 0.000 0.221 152 P C 2.128 179.267 177.300 -0.268 0.000 1.150 152 P CA 1.384 64.141 63.100 -0.571 0.000 0.800 152 P CB -0.157 31.273 31.700 -0.450 0.000 0.787 153 V N -1.720 118.062 119.914 -0.219 0.000 2.379 153 V HA -0.183 3.940 4.120 0.005 0.000 0.245 153 V C 2.350 178.385 176.094 -0.098 0.000 1.044 153 V CA 1.507 63.742 62.300 -0.109 0.000 1.036 153 V CB -1.636 30.138 31.823 -0.082 0.000 0.664 153 V HN 0.031 nan 8.190 nan 0.000 0.453 154 L N -0.344 120.798 121.223 -0.135 0.000 2.044 154 L HA -0.024 4.319 4.340 0.005 0.000 0.205 154 L C 2.780 179.609 176.870 -0.068 0.000 1.075 154 L CA 1.418 56.204 54.840 -0.090 0.000 0.747 154 L CB -0.448 41.556 42.059 -0.091 0.000 0.903 154 L HN 0.300 nan 8.230 nan 0.000 0.435 155 E N -0.611 119.531 120.200 -0.097 0.000 2.340 155 E HA 0.096 4.449 4.350 0.005 0.000 0.194 155 E C 0.096 176.695 176.600 -0.003 0.000 0.996 155 E CA 0.340 56.730 56.400 -0.016 0.000 0.869 155 E CB 0.767 30.514 29.700 0.078 0.000 0.835 155 E HN 0.160 nan 8.360 nan 0.000 0.493 156 V N 3.559 123.452 119.914 -0.034 0.000 2.293 156 V HA 0.115 4.238 4.120 0.005 0.000 0.275 156 V C -1.751 174.351 176.094 0.012 0.000 1.021 156 V CA -1.298 61.006 62.300 0.006 0.000 0.815 156 V CB 1.496 33.330 31.823 0.018 0.000 1.025 156 V HN -0.086 nan 8.190 nan 0.000 0.448 157 P HA -0.157 nan 4.420 nan 0.000 0.216 157 P C 1.642 178.959 177.300 0.028 0.000 1.157 157 P CA 1.717 64.829 63.100 0.019 0.000 0.880 157 P CB 0.239 31.952 31.700 0.022 0.000 0.791 158 G N -1.138 107.688 108.800 0.043 0.000 2.679 158 G HA2 -0.007 3.956 3.960 0.005 0.000 0.212 158 G HA3 -0.007 3.956 3.960 0.005 0.000 0.212 158 G C 0.335 175.280 174.900 0.075 0.000 1.137 158 G CA 0.043 45.176 45.100 0.056 0.000 0.787 158 G HN 0.198 nan 8.290 nan 0.000 0.534 159 V N 0.509 120.468 119.914 0.074 0.000 2.498 159 V HA 0.323 4.446 4.120 0.005 0.000 0.279 159 V C 0.982 177.123 176.094 0.079 0.000 1.048 159 V CA -0.225 62.136 62.300 0.102 0.000 0.967 159 V CB 1.433 33.312 31.823 0.093 0.000 0.988 159 V HN 0.305 nan 8.190 nan 0.000 0.473 160 R N 2.960 123.531 120.500 0.118 0.000 2.394 160 R HA 0.308 4.651 4.340 0.005 0.000 0.220 160 R C -0.463 175.924 176.300 0.146 0.000 0.887 160 R CA 0.128 56.282 56.100 0.091 0.000 1.034 160 R CB 0.924 31.265 30.300 0.068 0.000 1.179 160 R HN 0.582 nan 8.270 nan 0.000 0.561 161 F N 0.844 120.819 119.950 0.041 0.000 2.588 161 F HA 0.454 4.984 4.527 0.005 0.000 0.314 161 F C -1.588 174.316 175.800 0.173 0.000 1.134 161 F CA -0.933 57.112 58.000 0.075 0.000 0.961 161 F CB 1.769 40.795 39.000 0.043 0.000 1.239 161 F HN -0.397 nan 8.300 nan 0.000 0.448 162 V N 5.066 124.726 119.914 -0.422 0.000 2.623 162 V HA 0.449 4.572 4.120 0.005 0.000 0.304 162 V C -0.855 175.103 176.094 -0.227 0.000 1.054 162 V CA -0.877 61.339 62.300 -0.141 0.000 0.882 162 V CB 1.774 33.567 31.823 -0.050 0.000 1.002 162 V HN 0.687 nan 8.190 nan 0.000 0.424 163 K N 2.916 123.366 120.400 0.083 0.000 2.123 163 K HA 0.842 5.165 4.320 0.005 0.000 0.259 163 K C 0.107 176.842 176.600 0.225 0.000 0.960 163 K CA -0.072 56.324 56.287 0.181 0.000 0.872 163 K CB 1.773 34.478 32.500 0.342 0.000 1.079 163 K HN 0.927 nan 8.250 nan 0.000 0.440 164 A N 1.900 124.846 122.820 0.210 0.000 2.386 164 A HA 0.624 4.947 4.320 0.005 0.000 0.248 164 A C -0.593 177.039 177.584 0.080 0.000 1.082 164 A CA 0.118 52.267 52.037 0.187 0.000 0.789 164 A CB 0.247 19.418 19.000 0.285 0.000 1.025 164 A HN 0.758 nan 8.150 nan 0.000 0.490 165 A N 0.441 123.289 122.820 0.046 0.000 2.454 165 A HA 0.935 5.258 4.320 0.005 0.000 0.302 165 A C -0.808 176.755 177.584 -0.035 0.000 1.079 165 A CA -0.362 51.603 52.037 -0.121 0.000 0.731 165 A CB 1.020 20.029 19.000 0.016 0.000 1.299 165 A HN 1.994 nan 8.150 nan 0.000 0.413 166 Y N -1.565 118.798 120.300 0.104 0.000 2.925 166 Y HA 0.748 5.301 4.550 0.005 0.000 0.349 166 Y C -0.820 175.126 175.900 0.077 0.000 1.342 166 Y CA -1.255 56.892 58.100 0.077 0.000 1.093 166 Y CB 0.519 39.007 38.460 0.048 0.000 1.571 166 Y HN 1.006 nan 8.280 nan 0.000 0.438 167 R N 0.576 121.302 120.500 0.376 0.000 2.740 167 R HA 0.715 5.058 4.340 0.005 0.000 0.273 167 R C -1.087 175.329 176.300 0.194 0.000 0.998 167 R CA -1.222 55.029 56.100 0.252 0.000 0.900 167 R CB 2.406 32.797 30.300 0.151 0.000 1.223 167 R HN 0.954 nan 8.270 nan 0.000 0.466 168 R N 0.959 121.551 120.500 0.153 0.000 2.774 168 R HA 0.342 4.685 4.340 0.005 0.000 0.269 168 R C -2.138 174.202 176.300 0.068 0.000 1.068 168 R CA -1.082 55.075 56.100 0.094 0.000 1.180 168 R CB -0.236 30.117 30.300 0.089 0.000 1.077 168 R HN 0.364 nan 8.270 nan 0.000 0.513 178 E N 1.720 121.942 120.200 0.038 0.000 2.344 178 E HA 0.360 4.713 4.350 0.005 0.000 0.270 178 E C -0.892 175.738 176.600 0.050 0.000 1.021 178 E CA 0.179 56.604 56.400 0.043 0.000 0.887 178 E CB 0.506 30.226 29.700 0.033 0.000 0.997 178 E HN 0.114 nan 8.360 nan 0.000 0.429 179 D N 1.958 122.394 120.400 0.061 0.000 2.505 179 D HA 0.233 4.876 4.640 0.005 0.000 0.250 179 D C 0.008 176.349 176.300 0.068 0.000 1.164 179 D CA -0.765 53.277 54.000 0.069 0.000 0.870 179 D CB 1.202 42.056 40.800 0.089 0.000 1.160 179 D HN 0.467 nan 8.370 nan 0.000 0.549 180 G N 2.054 110.889 108.800 0.059 0.000 3.523 180 G HA2 0.545 4.508 3.960 0.005 0.000 0.270 180 G HA3 0.545 4.508 3.960 0.005 0.000 0.270 180 G C 0.741 175.673 174.900 0.054 0.000 1.134 180 G CA 0.137 45.270 45.100 0.055 0.000 0.825 180 G HN 0.911 nan 8.290 nan 0.000 0.534 181 G N -1.487 107.351 108.800 0.064 0.000 2.498 181 G HA2 0.422 4.385 3.960 0.005 0.000 0.651 181 G HA3 0.422 4.385 3.960 0.005 0.000 0.651 181 G C 0.349 175.297 174.900 0.080 0.000 1.284 181 G CA -0.311 44.831 45.100 0.071 0.000 0.950 181 G HN 0.965 nan 8.290 nan 0.000 0.511 182 G N -1.055 107.798 108.800 0.089 0.000 2.616 182 G HA2 0.508 4.471 3.960 0.005 0.000 0.268 182 G HA3 0.508 4.471 3.960 0.005 0.000 0.268 182 G C 1.073 176.001 174.900 0.048 0.000 1.213 182 G CA 0.478 45.623 45.100 0.075 0.000 0.926 182 G HN 0.878 nan 8.290 nan 0.000 0.523 183 R N -1.028 119.491 120.500 0.031 0.000 2.096 183 R HA -0.144 4.199 4.340 0.005 0.000 0.240 183 R C 2.586 178.897 176.300 0.019 0.000 1.139 183 R CA 1.482 57.592 56.100 0.018 0.000 0.952 183 R CB -0.614 29.684 30.300 -0.003 0.000 0.854 183 R HN 0.321 nan 8.270 nan 0.000 0.436 184 V N 0.292 120.224 119.914 0.031 0.000 2.358 184 V HA -0.228 3.895 4.120 0.005 0.000 0.246 184 V C 2.120 178.216 176.094 0.003 0.000 1.047 184 V CA 2.155 64.477 62.300 0.036 0.000 1.035 184 V CB -0.515 31.373 31.823 0.110 0.000 0.658 184 V HN 0.429 nan 8.190 nan 0.000 0.452 185 T N -0.557 114.001 114.554 0.007 0.000 2.746 185 T HA -0.176 4.176 4.350 0.005 0.000 0.267 185 T C 1.881 176.561 174.700 -0.034 0.000 1.039 185 T CA 1.450 63.533 62.100 -0.028 0.000 1.142 185 T CB -0.178 68.696 68.868 0.011 0.000 0.866 185 T HN 0.468 nan 8.240 nan 0.000 0.444 186 E N 0.739 120.937 120.200 -0.003 0.000 2.076 186 E HA 0.091 4.444 4.350 0.005 0.000 0.190 186 E C 2.008 178.603 176.600 -0.008 0.000 0.979 186 E CA 0.723 57.124 56.400 0.002 0.000 0.807 186 E CB -0.033 29.678 29.700 0.018 0.000 0.761 186 E HN 0.457 nan 8.360 nan 0.000 0.454 187 L N 0.023 121.242 121.223 -0.007 0.000 2.640 187 L HA 0.136 4.479 4.340 0.005 0.000 0.230 187 L C 1.340 178.204 176.870 -0.009 0.000 1.123 187 L CA 0.354 55.193 54.840 -0.001 0.000 0.900 187 L CB 0.320 42.387 42.059 0.013 0.000 1.146 187 L HN 0.039 nan 8.230 nan 0.000 0.484 188 T N -1.156 113.375 114.554 -0.038 0.000 3.467 188 T HA 0.202 4.555 4.350 0.005 0.000 0.258 188 T C 1.816 176.426 174.700 -0.150 0.000 0.999 188 T CA 0.522 62.589 62.100 -0.054 0.000 1.148 188 T CB 0.113 68.961 68.868 -0.032 0.000 1.186 188 T HN 0.118 nan 8.240 nan 0.000 0.401 189 A N 2.043 124.716 122.820 -0.245 0.000 1.858 189 A HA -0.047 4.276 4.320 0.005 0.000 0.216 189 A C 2.154 179.371 177.584 -0.612 0.000 1.190 189 A CA 1.785 53.476 52.037 -0.576 0.000 0.617 189 A CB -0.519 18.148 19.000 -0.556 0.000 0.827 189 A HN 0.407 nan 8.150 nan 0.000 0.443 190 K N -0.710 119.528 120.400 -0.271 0.000 2.057 190 K HA -0.067 4.256 4.320 0.005 0.000 0.206 190 K C -0.709 175.873 176.600 -0.030 0.000 1.050 190 K CA 1.532 57.767 56.287 -0.088 0.000 0.935 190 K CB -0.909 31.588 32.500 -0.004 0.000 0.715 190 K HN 0.335 nan 8.250 nan 0.000 0.439 191 P HA -0.170 nan 4.420 nan 0.000 0.215 191 P C 1.153 178.448 177.300 -0.009 0.000 1.153 191 P CA 1.238 64.323 63.100 -0.024 0.000 0.853 191 P CB 0.070 31.757 31.700 -0.022 0.000 0.788 192 L N -2.718 118.507 121.223 0.003 0.000 2.093 192 L HA -0.136 4.207 4.340 0.005 0.000 0.208 192 L C 2.402 179.478 176.870 0.343 0.000 1.085 192 L CA 1.171 56.107 54.840 0.160 0.000 0.755 192 L CB -0.801 41.362 42.059 0.173 0.000 0.904 192 L HN -0.082 nan 8.230 nan 0.000 0.435 193 F N 0.258 120.289 119.950 0.135 0.000 2.146 193 F HA -0.160 4.370 4.527 0.005 0.000 0.298 193 F C 2.542 178.385 175.800 0.071 0.000 1.096 193 F CA 0.763 58.857 58.000 0.156 0.000 1.275 193 F CB -1.214 37.845 39.000 0.099 0.000 1.008 193 F HN 0.172 nan 8.300 nan 0.000 0.480 194 N N 0.422 119.244 118.700 0.204 0.000 2.205 194 N HA -0.194 4.549 4.740 0.005 0.000 0.186 194 N C 2.003 177.488 175.510 -0.043 0.000 1.015 194 N CA 1.114 54.203 53.050 0.065 0.000 0.862 194 N CB -0.289 38.213 38.487 0.024 0.000 0.986 194 N HN 0.271 nan 8.380 nan 0.000 0.429 195 L N -0.842 120.292 121.223 -0.149 0.000 2.145 195 L HA 0.071 4.414 4.340 0.005 0.000 0.201 195 L C 1.257 177.858 176.870 -0.448 0.000 1.075 195 L CA 1.189 55.783 54.840 -0.411 0.000 0.773 195 L CB -0.048 41.562 42.059 -0.748 0.000 0.936 195 L HN -0.070 nan 8.230 nan 0.000 0.451 196 F N -2.320 117.580 119.950 -0.083 0.000 2.678 196 F HA 0.215 4.745 4.527 0.005 0.000 0.291 196 F C 0.066 175.455 175.800 -0.686 0.000 1.123 196 F CA -0.225 57.563 58.000 -0.352 0.000 1.395 196 F CB 0.145 38.920 39.000 -0.374 0.000 1.121 196 F HN -0.112 nan 8.300 nan 0.000 0.592 197 Y N 0.411 120.806 120.300 0.157 0.000 2.477 197 Y HA 0.327 4.880 4.550 0.005 0.000 0.340 197 Y C -1.878 173.988 175.900 -0.057 0.000 0.987 197 Y CA -2.847 55.240 58.100 -0.021 0.000 1.127 197 Y CB -0.059 38.283 38.460 -0.195 0.000 1.139 197 Y HN -0.169 nan 8.280 nan 0.000 0.637 198 P HA -0.205 nan 4.420 nan 0.000 0.218 198 P C 0.717 178.018 177.300 0.002 0.000 1.146 198 P CA 1.557 64.674 63.100 0.028 0.000 0.813 198 P CB 0.517 32.215 31.700 -0.004 0.000 0.778 199 E N -0.379 119.803 120.200 -0.031 0.000 2.265 199 E HA -0.085 4.268 4.350 0.005 0.000 0.196 199 E C 1.732 178.220 176.600 -0.188 0.000 0.996 199 E CA 0.665 57.000 56.400 -0.109 0.000 0.832 199 E CB -0.474 29.155 29.700 -0.119 0.000 0.756 199 E HN 0.322 nan 8.360 nan 0.000 0.491 200 L N -0.188 120.944 121.223 -0.151 0.000 2.592 200 L HA 0.191 4.534 4.340 0.005 0.000 0.227 200 L C 2.069 179.026 176.870 0.146 0.000 1.127 200 L CA -0.127 54.640 54.840 -0.121 0.000 0.884 200 L CB 0.042 41.740 42.059 -0.601 0.000 1.065 200 L HN 0.092 nan 8.230 nan 0.000 0.457 201 A N 0.575 123.465 122.820 0.116 0.000 2.067 201 A HA -0.044 4.279 4.320 0.005 0.000 0.219 201 A C 2.257 179.959 177.584 0.197 0.000 1.158 201 A CA 1.377 53.524 52.037 0.182 0.000 0.661 201 A CB -0.685 18.384 19.000 0.115 0.000 0.801 201 A HN 0.419 nan 8.150 nan 0.000 0.452 202 G N -1.479 107.429 108.800 0.180 0.000 2.744 202 G HA2 0.171 4.134 3.960 0.005 0.000 0.211 202 G HA3 0.171 4.134 3.960 0.005 0.000 0.211 202 G C 0.237 175.406 174.900 0.448 0.000 1.143 202 G CA -0.251 45.076 45.100 0.379 0.000 0.788 202 G HN 0.342 nan 8.290 nan 0.000 0.534 203 F N 0.223 120.358 119.950 0.309 0.000 2.467 203 F HA 0.237 4.767 4.527 0.005 0.000 0.362 203 F C 1.423 177.365 175.800 0.237 0.000 1.090 203 F CA -0.386 57.797 58.000 0.306 0.000 1.202 203 F CB 1.815 40.929 39.000 0.189 0.000 1.113 203 F HN -0.193 nan 8.300 nan 0.000 0.541 204 V N 1.816 121.936 119.914 0.344 0.000 2.488 204 V HA -0.124 3.999 4.120 0.005 0.000 0.246 204 V C 0.799 176.959 176.094 0.109 0.000 1.046 204 V CA 1.367 63.787 62.300 0.201 0.000 1.053 204 V CB -0.397 31.511 31.823 0.141 0.000 0.679 204 V HN 0.637 nan 8.190 nan 0.000 0.458 205 Q N -0.232 119.626 119.800 0.097 0.000 3.122 205 Q HA 0.238 4.581 4.340 0.005 0.000 0.282 205 Q C -1.999 174.052 176.000 0.085 0.000 0.947 205 Q CA -1.391 54.404 55.803 -0.013 0.000 0.812 205 Q CB 1.256 29.794 28.738 -0.334 0.000 1.333 205 Q HN 0.387 nan 8.270 nan 0.000 0.430 206 P HA -0.086 nan 4.420 nan 0.000 0.222 206 P C 0.851 178.142 177.300 -0.016 0.000 1.147 206 P CA 0.763 63.905 63.100 0.070 0.000 0.790 206 P CB 0.470 32.314 31.700 0.240 0.000 0.780 207 L N -1.174 120.044 121.223 -0.009 0.000 2.653 207 L HA 0.281 4.624 4.340 0.005 0.000 0.231 207 L C 1.113 177.996 176.870 0.022 0.000 1.153 207 L CA -0.588 54.220 54.840 -0.053 0.000 0.933 207 L CB -0.502 41.509 42.059 -0.080 0.000 1.175 207 L HN -0.139 nan 8.230 nan 0.000 0.473 208 A N 0.271 123.144 122.820 0.089 0.000 2.540 208 A HA 0.321 4.643 4.320 0.005 0.000 0.239 208 A C 1.420 179.191 177.584 0.312 0.000 1.061 208 A CA 0.581 52.752 52.037 0.223 0.000 0.758 208 A CB 0.421 19.558 19.000 0.228 0.000 0.991 208 A HN 0.387 nan 8.150 nan 0.000 0.502 209 G N 0.923 109.905 108.800 0.302 0.000 2.712 209 G HA2 0.197 4.160 3.960 0.005 0.000 0.212 209 G HA3 0.197 4.160 3.960 0.005 0.000 0.212 209 G C 0.190 175.226 174.900 0.226 0.000 1.142 209 G CA 0.212 45.485 45.100 0.287 0.000 0.789 209 G HN 0.726 nan 8.290 nan 0.000 0.535 210 E N 0.545 120.908 120.200 0.272 0.000 2.089 210 E HA 0.515 4.868 4.350 0.005 0.000 0.284 210 E C -0.625 176.138 176.600 0.272 0.000 1.023 210 E CA -0.444 56.057 56.400 0.168 0.000 0.819 210 E CB 0.474 30.278 29.700 0.173 0.000 1.076 210 E HN 0.400 nan 8.360 nan 0.000 0.396 211 F N 0.351 120.365 119.950 0.107 0.000 2.713 211 F HA 0.766 5.296 4.527 0.005 0.000 0.311 211 F C -1.428 174.422 175.800 0.083 0.000 1.141 211 F CA -1.416 56.584 58.000 -0.001 0.000 0.939 211 F CB 0.967 39.901 39.000 -0.111 0.000 1.325 211 F HN 0.164 nan 8.300 nan 0.000 0.453 212 V N 0.891 120.882 119.914 0.127 0.000 2.971 212 V HA 0.982 5.105 4.120 0.005 0.000 0.309 212 V C -1.368 174.769 176.094 0.070 0.000 1.130 212 V CA -0.075 62.312 62.300 0.145 0.000 0.964 212 V CB 1.621 33.458 31.823 0.023 0.000 1.029 212 V HN 1.816 nan 8.190 nan 0.000 0.427 213 A N 3.799 126.662 122.820 0.072 0.000 2.599 213 A HA 0.709 5.032 4.320 0.005 0.000 0.290 213 A C -1.154 176.300 177.584 -0.216 0.000 1.101 213 A CA -0.375 51.537 52.037 -0.208 0.000 0.674 213 A CB 1.424 20.049 19.000 -0.625 0.000 1.277 213 A HN 0.983 nan 8.150 nan 0.000 0.419 214 D N 0.235 120.525 120.400 -0.183 0.000 2.362 214 D HA 0.113 4.756 4.640 0.005 0.000 0.242 214 D C 0.826 177.079 176.300 -0.077 0.000 1.132 214 D CA -0.397 53.549 54.000 -0.090 0.000 0.907 214 D CB 1.276 42.046 40.800 -0.050 0.000 1.195 214 D HN 0.687 nan 8.370 nan 0.000 0.429 215 R N 0.539 121.057 120.500 0.031 0.000 2.103 215 R HA -0.184 4.159 4.340 0.005 0.000 0.242 215 R C 1.771 178.130 176.300 0.099 0.000 1.142 215 R CA 1.420 57.588 56.100 0.112 0.000 0.960 215 R CB 0.049 30.389 30.300 0.066 0.000 0.858 215 R HN 0.483 nan 8.270 nan 0.000 0.439 216 E N 0.615 120.839 120.200 0.041 0.000 2.085 216 E HA -0.228 4.125 4.350 0.005 0.000 0.194 216 E C 1.945 178.579 176.600 0.055 0.000 0.994 216 E CA 1.063 57.489 56.400 0.043 0.000 0.801 216 E CB -0.392 29.321 29.700 0.021 0.000 0.743 216 E HN 0.257 nan 8.360 nan 0.000 0.453 217 L N 0.440 121.662 121.223 -0.002 0.000 1.989 217 L HA -0.163 4.180 4.340 0.005 0.000 0.211 217 L C 2.212 179.158 176.870 0.126 0.000 1.071 217 L CA 1.687 56.518 54.840 -0.015 0.000 0.749 217 L CB -0.867 41.110 42.059 -0.135 0.000 0.890 217 L HN -0.050 nan 8.230 nan 0.000 0.431 218 F N -0.442 119.655 119.950 0.245 0.000 2.161 218 F HA -0.197 4.333 4.527 0.005 0.000 0.300 218 F C 2.675 178.660 175.800 0.308 0.000 1.089 218 F CA 1.045 59.272 58.000 0.379 0.000 1.282 218 F CB -1.636 37.637 39.000 0.455 0.000 1.010 218 F HN 0.180 nan 8.300 nan 0.000 0.485 219 C N -0.265 119.238 119.300 0.338 0.000 2.539 219 C HA -0.004 4.459 4.460 0.005 0.000 0.271 219 C C 2.548 177.653 174.990 0.192 0.000 1.412 219 C CA 1.005 60.140 59.018 0.195 0.000 1.729 219 C CB -1.877 25.919 27.740 0.093 0.000 1.739 219 C HN 0.531 nan 8.230 nan 0.000 0.570 220 S N 0.155 115.979 115.700 0.207 0.000 2.523 220 S HA 0.281 4.754 4.470 0.005 0.000 0.217 220 S C 0.350 175.044 174.600 0.157 0.000 0.996 220 S CA -0.339 57.949 58.200 0.147 0.000 0.921 220 S CB -0.307 62.950 63.200 0.094 0.000 0.829 220 S HN 0.672 nan 8.310 nan 0.000 0.495 221 I N -0.892 119.820 120.570 0.237 0.000 2.750 221 I HA 0.717 4.890 4.170 0.005 0.000 0.308 221 I C -2.962 173.331 176.117 0.294 0.000 1.016 221 I CA -3.119 58.301 61.300 0.200 0.000 1.098 221 I CB 1.785 39.879 38.000 0.156 0.000 1.279 221 I HN -0.206 nan 8.210 nan 0.000 0.454 222 P HA 0.332 nan 4.420 nan 0.000 0.276 222 P C -1.401 176.036 177.300 0.228 0.000 1.261 222 P CA -0.020 63.159 63.100 0.132 0.000 0.800 222 P CB 0.722 32.411 31.700 -0.019 0.000 1.066 223 F N -0.260 119.537 119.950 -0.254 0.000 2.518 223 F HA 0.377 4.907 4.527 0.005 0.000 0.323 223 F C 0.363 175.987 175.800 -0.294 0.000 1.129 223 F CA -0.820 57.047 58.000 -0.221 0.000 0.920 223 F CB 1.160 40.063 39.000 -0.161 0.000 1.160 223 F HN 0.036 nan 8.300 nan 0.000 0.440 224 L N 3.405 124.550 121.223 -0.129 0.000 2.426 224 L HA 0.314 4.656 4.340 0.005 0.000 0.271 224 L C 0.831 177.645 176.870 -0.094 0.000 1.169 224 L CA -0.431 54.323 54.840 -0.144 0.000 0.836 224 L CB 0.598 42.563 42.059 -0.157 0.000 1.112 224 L HN 0.687 nan 8.230 nan 0.000 0.465 225 T N -0.200 114.291 114.554 -0.105 0.000 2.732 225 T HA 0.570 4.923 4.350 0.005 0.000 0.287 225 T C 0.733 175.432 174.700 -0.001 0.000 0.993 225 T CA -0.033 62.046 62.100 -0.035 0.000 0.966 225 T CB 1.374 70.217 68.868 -0.042 0.000 1.047 225 T HN 1.011 nan 8.240 nan 0.000 0.527 226 G N 0.229 109.061 108.800 0.053 0.000 2.601 226 G HA2 -0.328 3.635 3.960 0.005 0.000 0.261 226 G HA3 -0.328 3.635 3.960 0.005 0.000 0.261 226 G C 0.202 175.142 174.900 0.067 0.000 1.289 226 G CA 0.627 45.770 45.100 0.072 0.000 0.920 226 G HN 1.133 nan 8.290 nan 0.000 0.571 227 Y N 1.349 121.621 120.300 -0.046 0.000 2.561 227 Y HA 0.320 4.872 4.550 0.005 0.000 0.291 227 Y C 2.791 178.643 175.900 -0.079 0.000 1.141 227 Y CA 1.889 59.955 58.100 -0.056 0.000 1.303 227 Y CB -0.280 38.141 38.460 -0.064 0.000 1.015 227 Y HN 0.770 nan 8.280 nan 0.000 0.547 228 A N -0.950 121.824 122.820 -0.076 0.000 2.238 228 A HA -0.006 4.317 4.320 0.005 0.000 0.208 228 A C 2.179 179.634 177.584 -0.216 0.000 1.177 228 A CA 0.879 52.823 52.037 -0.155 0.000 0.804 228 A CB -1.027 17.901 19.000 -0.119 0.000 0.823 228 A HN 0.392 nan 8.150 nan 0.000 0.482 229 V N 0.781 120.568 119.914 -0.212 0.000 2.324 229 V HA -0.265 3.858 4.120 0.005 0.000 0.250 229 V C 2.330 178.226 176.094 -0.329 0.000 1.060 229 V CA 2.798 64.951 62.300 -0.245 0.000 1.042 229 V CB -0.462 31.259 31.823 -0.171 0.000 0.650 229 V HN 0.708 nan 8.190 nan 0.000 0.450 230 E N -0.433 119.580 120.200 -0.312 0.000 2.072 230 E HA -0.168 4.185 4.350 0.005 0.000 0.191 230 E C 2.203 178.609 176.600 -0.323 0.000 0.985 230 E CA 1.805 57.999 56.400 -0.344 0.000 0.801 230 E CB -0.952 28.583 29.700 -0.275 0.000 0.750 230 E HN 0.647 nan 8.360 nan 0.000 0.452 231 T N 1.174 115.582 114.554 -0.244 0.000 2.708 231 T HA -0.106 4.247 4.350 0.005 0.000 0.266 231 T C 2.006 176.577 174.700 -0.215 0.000 1.037 231 T CA 1.607 63.630 62.100 -0.128 0.000 1.146 231 T CB -0.692 68.118 68.868 -0.096 0.000 0.865 231 T HN 0.430 nan 8.240 nan 0.000 0.435 232 G N 1.225 109.869 108.800 -0.260 0.000 2.446 232 G HA2 -0.172 3.791 3.960 0.005 0.000 0.217 232 G HA3 -0.172 3.791 3.960 0.005 0.000 0.217 232 G C 1.554 176.231 174.900 -0.372 0.000 1.168 232 G CA 0.642 45.566 45.100 -0.295 0.000 0.771 232 G HN 0.487 nan 8.290 nan 0.000 0.551 233 I N 0.356 120.662 120.570 -0.440 0.000 2.179 233 I HA -0.169 4.004 4.170 0.005 0.000 0.242 233 I C 2.918 178.717 176.117 -0.530 0.000 1.088 233 I CA 0.767 61.782 61.300 -0.476 0.000 1.357 233 I CB -0.173 37.513 38.000 -0.523 0.000 1.051 233 I HN 0.097 nan 8.210 nan 0.000 0.409 234 M N 0.197 119.464 119.600 -0.555 0.000 2.089 234 M HA -0.254 4.229 4.480 0.005 0.000 0.257 234 M C 2.441 178.329 176.300 -0.686 0.000 1.071 234 M CA 2.129 57.027 55.300 -0.671 0.000 1.096 234 M CB -1.032 31.224 32.600 -0.574 0.000 1.330 234 M HN 0.232 nan 8.290 nan 0.000 0.403 235 I N -0.242 119.953 120.570 -0.626 0.000 2.286 235 I HA -0.275 3.898 4.170 0.005 0.000 0.245 235 I C 1.912 177.740 176.117 -0.482 0.000 1.104 235 I CA 1.054 61.944 61.300 -0.683 0.000 1.397 235 I CB -0.438 37.120 38.000 -0.737 0.000 1.072 235 I HN 0.232 nan 8.210 nan 0.000 0.417 236 D N 0.317 120.484 120.400 -0.389 0.000 2.149 236 D HA -0.097 4.546 4.640 0.005 0.000 0.201 236 D C 2.390 178.534 176.300 -0.261 0.000 0.972 236 D CA 0.998 54.838 54.000 -0.267 0.000 0.835 236 D CB -0.151 40.529 40.800 -0.200 0.000 0.966 236 D HN 0.127 nan 8.370 nan 0.000 0.476 237 V N 1.451 121.143 119.914 -0.370 0.000 2.343 237 V HA -0.218 3.905 4.120 0.005 0.000 0.247 237 V C 2.517 178.399 176.094 -0.354 0.000 1.051 237 V CA 1.067 63.123 62.300 -0.407 0.000 1.036 237 V CB -0.463 30.892 31.823 -0.779 0.000 0.654 237 V HN 0.132 nan 8.190 nan 0.000 0.451 238 L N 0.432 121.410 121.223 -0.409 0.000 2.013 238 L HA -0.220 4.123 4.340 0.005 0.000 0.212 238 L C 2.373 179.125 176.870 -0.196 0.000 1.073 238 L CA 2.101 56.755 54.840 -0.310 0.000 0.753 238 L CB -0.716 41.121 42.059 -0.371 0.000 0.890 238 L HN 0.214 nan 8.230 nan 0.000 0.432 239 K N -0.748 119.540 120.400 -0.188 0.000 2.148 239 K HA -0.198 4.125 4.320 0.005 0.000 0.204 239 K C 2.157 178.706 176.600 -0.086 0.000 1.050 239 K CA 1.435 57.655 56.287 -0.111 0.000 0.942 239 K CB -0.089 32.351 32.500 -0.099 0.000 0.724 239 K HN 0.171 nan 8.250 nan 0.000 0.446 240 K N 0.828 121.166 120.400 -0.103 0.000 2.044 240 K HA -0.076 4.247 4.320 0.005 0.000 0.204 240 K C 1.659 178.228 176.600 -0.052 0.000 1.049 240 K CA 1.237 57.484 56.287 -0.066 0.000 0.945 240 K CB 0.328 32.790 32.500 -0.063 0.000 0.724 240 K HN 0.096 nan 8.250 nan 0.000 0.440 241 V N -3.580 116.293 119.914 -0.068 0.000 3.605 241 V HA 0.483 4.606 4.120 0.005 0.000 0.284 241 V C 0.522 176.605 176.094 -0.018 0.000 1.386 241 V CA 0.115 62.395 62.300 -0.033 0.000 1.053 241 V CB -0.314 31.496 31.823 -0.021 0.000 0.857 241 V HN 0.332 nan 8.190 nan 0.000 0.436 242 G N 0.688 109.462 108.800 -0.043 0.000 2.705 242 G HA2 -0.127 3.836 3.960 0.005 0.000 0.686 242 G HA3 -0.127 3.836 3.960 0.005 0.000 0.686 242 G C -0.262 174.633 174.900 -0.009 0.000 1.285 242 G CA -0.067 45.018 45.100 -0.025 0.000 0.800 242 G HN 0.882 nan 8.290 nan 0.000 0.611 243 L N 2.133 123.340 121.223 -0.027 0.000 2.127 243 L HA 0.162 4.505 4.340 0.005 0.000 0.211 243 L C 2.750 179.709 176.870 0.149 0.000 1.089 243 L CA 3.426 58.233 54.840 -0.054 0.000 0.757 243 L CB -0.817 41.141 42.059 -0.169 0.000 0.899 243 L HN 1.316 nan 8.230 nan 0.000 0.434 244 G N -1.008 107.901 108.800 0.182 0.000 2.462 244 G HA2 -0.226 3.737 3.960 0.005 0.000 0.220 244 G HA3 -0.226 3.737 3.960 0.005 0.000 0.220 244 G C 1.372 176.424 174.900 0.254 0.000 1.121 244 G CA 0.616 45.869 45.100 0.254 0.000 0.758 244 G HN 0.629 nan 8.290 nan 0.000 0.559 245 A N -0.514 122.427 122.820 0.202 0.000 2.275 245 A HA 0.628 4.951 4.320 0.005 0.000 0.212 245 A C 0.983 178.734 177.584 0.279 0.000 1.201 245 A CA -0.080 52.070 52.037 0.189 0.000 0.843 245 A CB -0.081 18.987 19.000 0.114 0.000 0.873 245 A HN 0.372 nan 8.150 nan 0.000 0.492 246 M N -0.480 119.362 119.600 0.403 0.000 2.537 246 M HA 0.680 5.163 4.480 0.005 0.000 0.324 246 M C -0.225 176.522 176.300 0.744 0.000 1.187 246 M CA -0.271 55.393 55.300 0.607 0.000 0.993 246 M CB 2.077 35.036 32.600 0.600 0.000 1.666 246 M HN 0.160 nan 8.290 nan 0.000 0.461 247 A N 1.560 124.792 122.820 0.686 0.000 2.609 247 A HA 0.768 5.091 4.320 0.005 0.000 0.291 247 A C -1.780 176.068 177.584 0.440 0.000 1.096 247 A CA -0.764 51.547 52.037 0.456 0.000 0.684 247 A CB 1.938 21.149 19.000 0.351 0.000 1.282 247 A HN 0.811 nan 8.150 nan 0.000 0.412 248 Q N -0.188 119.731 119.800 0.198 0.000 2.451 248 Q HA 0.828 5.171 4.340 0.005 0.000 0.281 248 Q C -1.665 174.440 176.000 0.174 0.000 1.099 248 Q CA -1.048 54.879 55.803 0.206 0.000 0.806 248 Q CB 2.304 31.139 28.738 0.161 0.000 1.419 248 Q HN 0.556 nan 8.270 nan 0.000 0.427 249 V N 1.250 121.271 119.914 0.179 0.000 2.623 249 V HA 0.197 4.320 4.120 0.005 0.000 0.304 249 V C -1.072 175.128 176.094 0.178 0.000 1.054 249 V CA -0.797 61.633 62.300 0.215 0.000 0.882 249 V CB 1.766 33.727 31.823 0.231 0.000 1.002 249 V HN 0.875 nan 8.190 nan 0.000 0.424 250 D N 3.931 124.431 120.400 0.166 0.000 2.358 250 D HA 0.196 4.839 4.640 0.005 0.000 0.258 250 D C 0.602 177.084 176.300 0.303 0.000 1.223 250 D CA 0.248 54.353 54.000 0.176 0.000 0.886 250 D CB 1.168 42.038 40.800 0.115 0.000 1.120 250 D HN 0.506 nan 8.370 nan 0.000 0.482 251 L N 3.178 124.552 121.223 0.252 0.000 2.667 251 L HA 0.333 4.676 4.340 0.005 0.000 0.232 251 L C 1.578 178.504 176.870 0.093 0.000 1.138 251 L CA -0.019 54.898 54.840 0.129 0.000 0.921 251 L CB -0.418 41.631 42.059 -0.017 0.000 1.180 251 L HN 0.684 nan 8.230 nan 0.000 0.487 252 G N 1.040 109.981 108.800 0.236 0.000 2.503 252 G HA2 -0.213 3.750 3.960 0.005 0.000 0.235 252 G HA3 -0.213 3.750 3.960 0.005 0.000 0.235 252 G C -0.376 174.604 174.900 0.134 0.000 1.179 252 G CA -0.534 44.680 45.100 0.189 0.000 0.944 252 G HN 0.268 nan 8.290 nan 0.000 0.580 253 E N 0.869 121.108 120.200 0.065 0.000 2.227 253 E HA 0.540 4.893 4.350 0.005 0.000 0.282 253 E C 0.272 176.841 176.600 -0.051 0.000 1.015 253 E CA -0.441 55.982 56.400 0.039 0.000 0.823 253 E CB 1.719 31.436 29.700 0.029 0.000 1.081 253 E HN 0.541 nan 8.360 nan 0.000 0.396 254 R N 2.861 123.303 120.500 -0.097 0.000 2.476 254 R HA 0.102 4.445 4.340 0.005 0.000 0.305 254 R C -0.617 175.593 176.300 -0.150 0.000 0.965 254 R CA -0.525 55.426 56.100 -0.249 0.000 0.867 254 R CB 1.414 31.305 30.300 -0.682 0.000 1.176 254 R HN 0.519 nan 8.270 nan 0.000 0.447 255 Q N 3.252 122.993 119.800 -0.098 0.000 2.392 255 Q HA 0.031 4.374 4.340 0.005 0.000 0.262 255 Q C -0.905 175.068 176.000 -0.044 0.000 1.003 255 Q CA 0.128 55.904 55.803 -0.043 0.000 0.888 255 Q CB 0.760 29.484 28.738 -0.024 0.000 1.260 255 Q HN 0.715 nan 8.270 nan 0.000 0.435 256 N N 2.433 121.134 118.700 0.003 0.000 2.362 256 N HA 0.386 5.129 4.740 0.005 0.000 0.299 256 N C -0.813 174.723 175.510 0.042 0.000 1.170 256 N CA -0.700 52.365 53.050 0.025 0.000 0.825 256 N CB 1.067 39.593 38.487 0.064 0.000 1.299 256 N HN 0.387 nan 8.380 nan 0.000 0.502 257 R N -0.201 120.326 120.500 0.045 0.000 2.707 257 R HA 0.082 4.425 4.340 0.005 0.000 0.270 257 R C -0.366 175.979 176.300 0.075 0.000 1.083 257 R CA -0.198 55.934 56.100 0.052 0.000 1.182 257 R CB -0.330 29.994 30.300 0.038 0.000 1.084 257 R HN 0.823 nan 8.270 nan 0.000 0.528 258 H N 0.554 119.603 119.070 -0.035 0.000 2.328 258 H HA 0.126 4.685 4.556 0.005 0.000 0.230 258 H C -0.277 174.982 175.328 -0.114 0.000 1.481 258 H CA -0.378 55.631 56.048 -0.066 0.000 1.306 258 H CB 0.039 29.750 29.762 -0.085 0.000 1.531 258 H HN 0.334 nan 8.280 nan 0.000 0.533 259 Q N 1.505 121.201 119.800 -0.173 0.000 2.414 259 Q HA -0.036 4.307 4.340 0.005 0.000 0.288 259 Q C -0.261 175.571 176.000 -0.280 0.000 1.086 259 Q CA 0.239 55.949 55.803 -0.155 0.000 0.943 259 Q CB 0.453 29.132 28.738 -0.098 0.000 1.282 259 Q HN 0.618 nan 8.270 nan 0.000 0.438 260 H N 3.420 122.421 119.070 -0.114 0.000 2.764 260 H HA -0.045 4.514 4.556 0.005 0.000 0.341 260 H C 0.812 176.070 175.328 -0.117 0.000 1.072 260 H CA -0.114 55.878 56.048 -0.093 0.000 1.444 260 H CB 1.132 30.877 29.762 -0.027 0.000 1.458 260 H HN 0.688 nan 8.280 nan 0.000 0.572 261 L N 4.952 126.196 121.223 0.034 0.000 2.079 261 L HA -0.209 4.134 4.340 0.005 0.000 0.210 261 L C 2.700 179.584 176.870 0.023 0.000 1.081 261 L CA 1.592 56.437 54.840 0.008 0.000 0.752 261 L CB -0.419 41.664 42.059 0.039 0.000 0.896 261 L HN 0.642 nan 8.230 nan 0.000 0.433 262 R N -1.272 119.260 120.500 0.054 0.000 2.115 262 R HA -0.129 4.214 4.340 0.005 0.000 0.230 262 R C 1.386 177.569 176.300 -0.195 0.000 1.111 262 R CA 1.617 57.713 56.100 -0.006 0.000 0.976 262 R CB -0.876 29.458 30.300 0.057 0.000 0.870 262 R HN 0.339 nan 8.270 nan 0.000 0.445 263 D N 1.481 121.797 120.400 -0.140 0.000 2.162 263 D HA -0.045 4.598 4.640 0.005 0.000 0.203 263 D C 2.191 178.328 176.300 -0.271 0.000 0.967 263 D CA 0.818 54.679 54.000 -0.232 0.000 0.840 263 D CB -0.194 40.522 40.800 -0.140 0.000 0.972 263 D HN 0.224 nan 8.370 nan 0.000 0.482 264 L N 0.707 121.813 121.223 -0.195 0.000 2.187 264 L HA -0.150 4.193 4.340 0.005 0.000 0.213 264 L C 2.507 179.263 176.870 -0.189 0.000 1.100 264 L CA 0.600 55.314 54.840 -0.210 0.000 0.765 264 L CB -0.323 41.660 42.059 -0.126 0.000 0.904 264 L HN -0.001 nan 8.230 nan 0.000 0.437 265 S N 0.082 115.699 115.700 -0.139 0.000 2.359 265 S HA -0.190 4.283 4.470 0.005 0.000 0.224 265 S C 2.114 176.604 174.600 -0.184 0.000 1.035 265 S CA 1.311 59.487 58.200 -0.039 0.000 1.018 265 S CB -0.031 63.232 63.200 0.105 0.000 0.876 265 S HN 0.381 nan 8.310 nan 0.000 0.448 266 R N 0.327 120.625 120.500 -0.337 0.000 2.096 266 R HA -0.048 4.295 4.340 0.005 0.000 0.235 266 R C 2.528 178.613 176.300 -0.359 0.000 1.127 266 R CA 1.794 57.614 56.100 -0.467 0.000 0.968 266 R CB -0.465 29.552 30.300 -0.472 0.000 0.861 266 R HN 0.493 nan 8.270 nan 0.000 0.440 267 M N 0.256 119.602 119.600 -0.424 0.000 2.065 267 M HA -0.155 4.328 4.480 0.005 0.000 0.259 267 M C 2.344 178.569 176.300 -0.125 0.000 1.069 267 M CA 1.636 56.605 55.300 -0.553 0.000 1.110 267 M CB -0.450 31.376 32.600 -1.291 0.000 1.328 267 M HN 0.029 nan 8.290 nan 0.000 0.405 268 S N -0.109 115.531 115.700 -0.099 0.000 2.374 268 S HA -0.210 4.263 4.470 0.005 0.000 0.227 268 S C 1.794 176.388 174.600 -0.010 0.000 1.037 268 S CA 1.543 59.741 58.200 -0.004 0.000 1.024 268 S CB -0.622 62.587 63.200 0.015 0.000 0.861 268 S HN 0.421 nan 8.310 nan 0.000 0.456 269 Y N 2.360 122.499 120.300 -0.269 0.000 2.165 269 Y HA -0.186 4.367 4.550 0.005 0.000 0.286 269 Y C 2.424 178.211 175.900 -0.190 0.000 1.155 269 Y CA 0.869 58.771 58.100 -0.330 0.000 1.164 269 Y CB -1.005 36.951 38.460 -0.840 0.000 0.978 269 Y HN 0.209 nan 8.280 nan 0.000 0.513 270 A N -0.640 122.058 122.820 -0.204 0.000 1.883 270 A HA -0.184 4.139 4.320 0.005 0.000 0.217 270 A C 2.411 179.898 177.584 -0.161 0.000 1.186 270 A CA 2.248 54.172 52.037 -0.189 0.000 0.624 270 A CB -1.386 17.616 19.000 0.005 0.000 0.822 270 A HN 0.316 nan 8.150 nan 0.000 0.444 271 V N -0.382 119.495 119.914 -0.062 0.000 2.287 271 V HA -0.267 3.856 4.120 0.005 0.000 0.248 271 V C 2.567 178.599 176.094 -0.102 0.000 1.053 271 V CA 2.121 64.376 62.300 -0.075 0.000 1.027 271 V CB -0.905 30.892 31.823 -0.044 0.000 0.646 271 V HN 0.379 nan 8.190 nan 0.000 0.447 272 V N -0.275 119.570 119.914 -0.115 0.000 2.295 272 V HA -0.243 3.880 4.120 0.005 0.000 0.246 272 V C 2.644 178.628 176.094 -0.182 0.000 1.049 272 V CA 1.980 64.221 62.300 -0.098 0.000 1.024 272 V CB -0.774 31.029 31.823 -0.034 0.000 0.648 272 V HN 0.467 nan 8.190 nan 0.000 0.447 273 R N 0.028 120.314 120.500 -0.357 0.000 2.091 273 R HA -0.178 4.165 4.340 0.005 0.000 0.238 273 R C 2.406 178.581 176.300 -0.208 0.000 1.136 273 R CA 1.607 57.493 56.100 -0.357 0.000 0.959 273 R CB -0.670 29.320 30.300 -0.516 0.000 0.856 273 R HN 0.555 nan 8.270 nan 0.000 0.437 274 A N 0.667 123.380 122.820 -0.177 0.000 1.898 274 A HA -0.100 4.223 4.320 0.005 0.000 0.216 274 A C 2.414 179.941 177.584 -0.094 0.000 1.181 274 A CA 1.332 53.288 52.037 -0.134 0.000 0.620 274 A CB -0.509 18.412 19.000 -0.132 0.000 0.819 274 A HN 0.110 nan 8.150 nan 0.000 0.442 275 V N -0.061 119.821 119.914 -0.054 0.000 2.295 275 V HA -0.247 3.876 4.120 0.005 0.000 0.246 275 V C 3.071 179.116 176.094 -0.082 0.000 1.049 275 V CA 1.931 64.236 62.300 0.009 0.000 1.024 275 V CB -1.292 30.586 31.823 0.092 0.000 0.648 275 V HN 0.619 nan 8.190 nan 0.000 0.447 276 A N 0.051 122.799 122.820 -0.120 0.000 1.883 276 A HA -0.297 4.026 4.320 0.005 0.000 0.217 276 A C 2.405 179.928 177.584 -0.103 0.000 1.186 276 A CA 2.285 54.239 52.037 -0.137 0.000 0.624 276 A CB -0.651 18.289 19.000 -0.100 0.000 0.822 276 A HN 0.486 nan 8.150 nan 0.000 0.444 277 R N -0.864 119.582 120.500 -0.090 0.000 2.094 277 R HA -0.191 4.152 4.340 0.005 0.000 0.239 277 R C 2.382 178.646 176.300 -0.061 0.000 1.137 277 R CA 1.710 57.766 56.100 -0.072 0.000 0.943 277 R CB -0.246 30.002 30.300 -0.086 0.000 0.850 277 R HN 0.374 nan 8.270 nan 0.000 0.433 278 R N 0.544 121.011 120.500 -0.055 0.000 2.096 278 R HA -0.120 4.222 4.340 0.005 0.000 0.235 278 R C 2.363 178.659 176.300 -0.008 0.000 1.127 278 R CA 1.223 57.310 56.100 -0.021 0.000 0.968 278 R CB -0.719 29.583 30.300 0.004 0.000 0.861 278 R HN 0.369 nan 8.270 nan 0.000 0.440 279 L N 0.165 121.354 121.223 -0.057 0.000 2.083 279 L HA -0.130 4.213 4.340 0.005 0.000 0.209 279 L C 2.708 179.529 176.870 -0.081 0.000 1.083 279 L CA 1.244 56.012 54.840 -0.119 0.000 0.752 279 L CB -0.432 41.458 42.059 -0.282 0.000 0.899 279 L HN 0.132 nan 8.230 nan 0.000 0.433 280 R N 0.124 120.585 120.500 -0.065 0.000 2.080 280 R HA -0.212 4.131 4.340 0.005 0.000 0.236 280 R C 2.321 178.603 176.300 -0.029 0.000 1.137 280 R CA 1.758 57.835 56.100 -0.038 0.000 0.943 280 R CB -0.455 29.831 30.300 -0.023 0.000 0.846 280 R HN 0.482 nan 8.270 nan 0.000 0.431 281 Q N 0.381 120.165 119.800 -0.028 0.000 2.170 281 Q HA -0.179 4.164 4.340 0.005 0.000 0.203 281 Q C 1.584 177.574 176.000 -0.016 0.000 0.976 281 Q CA 1.456 57.247 55.803 -0.021 0.000 0.858 281 Q CB 0.025 28.748 28.738 -0.024 0.000 0.907 281 Q HN 0.469 nan 8.270 nan 0.000 0.433 282 E N -0.898 119.292 120.200 -0.017 0.000 2.435 282 E HA 0.011 4.364 4.350 0.005 0.000 0.195 282 E C 1.040 177.630 176.600 -0.017 0.000 1.029 282 E CA 0.388 56.781 56.400 -0.012 0.000 0.865 282 E CB 0.261 29.957 29.700 -0.007 0.000 0.833 282 E HN 0.504 nan 8.360 nan 0.000 0.510 283 G N 1.301 110.088 108.800 -0.022 0.000 2.199 283 G HA2 -0.372 3.591 3.960 0.005 0.000 0.254 283 G HA3 -0.372 3.591 3.960 0.005 0.000 0.254 283 G C 1.036 175.922 174.900 -0.024 0.000 0.982 283 G CA 0.485 45.573 45.100 -0.020 0.000 0.632 283 G HN 0.218 nan 8.290 nan 0.000 0.529 284 R N -1.118 119.361 120.500 -0.037 0.000 2.092 284 R HA 0.142 4.485 4.340 0.005 0.000 0.231 284 R C 0.778 177.052 176.300 -0.042 0.000 1.119 284 R CA 0.956 57.033 56.100 -0.039 0.000 0.970 284 R CB -0.058 30.205 30.300 -0.063 0.000 0.864 284 R HN 0.370 nan 8.270 nan 0.000 0.440 285 L N 1.730 122.917 121.223 -0.059 0.000 2.296 285 L HA 0.204 4.547 4.340 0.005 0.000 0.286 285 L C -0.484 176.371 176.870 -0.025 0.000 1.023 285 L CA -0.165 54.645 54.840 -0.049 0.000 0.812 285 L CB 1.423 43.432 42.059 -0.083 0.000 1.223 285 L HN 0.093 nan 8.230 nan 0.000 0.421 286 Q N 2.640 122.432 119.800 -0.013 0.000 2.605 286 Q HA 0.407 4.750 4.340 0.005 0.000 0.296 286 Q C -0.998 174.997 176.000 -0.008 0.000 1.056 286 Q CA -0.923 54.874 55.803 -0.009 0.000 0.778 286 Q CB 1.048 29.779 28.738 -0.012 0.000 1.497 286 Q HN 0.591 nan 8.270 nan 0.000 0.443 287 Q N -0.129 119.661 119.800 -0.018 0.000 2.372 287 Q HA -0.259 4.084 4.340 0.005 0.000 0.333 287 Q C 0.274 176.253 176.000 -0.034 0.000 1.285 287 Q CA 0.696 56.475 55.803 -0.039 0.000 0.983 287 Q CB -1.352 27.359 28.738 -0.044 0.000 1.229 287 Q HN 0.719 nan 8.270 nan 0.000 0.442 288 L N 0.680 121.908 121.223 0.008 0.000 2.123 288 L HA -0.194 4.149 4.340 0.005 0.000 0.217 288 L C 1.333 178.260 176.870 0.094 0.000 1.081 288 L CA 2.551 57.442 54.840 0.085 0.000 0.772 288 L CB -0.525 41.642 42.059 0.180 0.000 0.890 288 L HN 0.565 nan 8.230 nan 0.000 0.437 289 R N 1.461 121.865 120.500 -0.161 0.000 2.316 289 R HA 0.017 4.360 4.340 0.005 0.000 0.314 289 R C -0.253 175.941 176.300 -0.177 0.000 1.069 289 R CA -0.433 55.419 56.100 -0.414 0.000 0.959 289 R CB 0.232 29.814 30.300 -1.198 0.000 0.987 289 R HN 0.223 nan 8.270 nan 0.000 0.446 290 E N 5.734 125.897 120.200 -0.060 0.000 2.585 290 E HA -0.027 4.326 4.350 0.005 0.000 0.252 290 E C -2.075 174.480 176.600 -0.075 0.000 0.981 290 E CA -1.153 55.220 56.400 -0.045 0.000 0.943 290 E CB 0.716 30.404 29.700 -0.020 0.000 0.923 290 E HN 0.434 nan 8.360 nan 0.000 0.486 291 P HA 0.006 nan 4.420 nan 0.000 0.254 291 P C 0.332 177.603 177.300 -0.047 0.000 1.467 291 P CA 0.596 63.659 63.100 -0.061 0.000 1.281 291 P CB -0.038 31.635 31.700 -0.045 0.000 1.754 292 G N 1.882 110.653 108.800 -0.049 0.000 2.834 292 G HA2 -0.111 3.852 3.960 0.005 0.000 0.217 292 G HA3 -0.111 3.852 3.960 0.005 0.000 0.217 292 G C -0.595 174.289 174.900 -0.027 0.000 0.974 292 G CA -0.547 44.534 45.100 -0.032 0.000 0.826 292 G HN 0.449 nan 8.290 nan 0.000 0.584 293 L N 2.749 123.953 121.223 -0.031 0.000 2.272 293 L HA 0.532 4.875 4.340 0.005 0.000 0.289 293 L C -1.774 175.137 176.870 0.067 0.000 1.032 293 L CA -1.628 53.213 54.840 0.001 0.000 0.810 293 L CB 0.890 42.949 42.059 -0.000 0.000 1.205 293 L HN -0.049 nan 8.230 nan 0.000 0.422 294 P HA -0.002 nan 4.420 nan 0.000 0.266 294 P C 0.280 177.710 177.300 0.216 0.000 1.195 294 P CA 0.019 63.225 63.100 0.177 0.000 0.768 294 P CB 0.630 32.472 31.700 0.236 0.000 0.838 295 E N 2.087 122.373 120.200 0.142 0.000 2.401 295 E HA -0.178 4.175 4.350 0.005 0.000 0.199 295 E C 1.345 178.041 176.600 0.161 0.000 1.023 295 E CA 1.640 58.140 56.400 0.167 0.000 0.859 295 E CB -0.634 29.132 29.700 0.109 0.000 0.780 295 E HN 0.389 nan 8.360 nan 0.000 0.523 296 S N -0.466 115.293 115.700 0.099 0.000 2.402 296 S HA -0.118 4.355 4.470 0.005 0.000 0.229 296 S C 1.560 176.091 174.600 -0.115 0.000 1.021 296 S CA 0.906 59.080 58.200 -0.043 0.000 0.974 296 S CB -0.612 62.501 63.200 -0.146 0.000 0.800 296 S HN 0.338 nan 8.310 nan 0.000 0.484 297 F N 0.318 120.326 119.950 0.098 0.000 2.780 297 F HA 0.407 4.936 4.527 0.005 0.000 0.299 297 F C 0.543 176.439 175.800 0.161 0.000 1.146 297 F CA -0.312 57.751 58.000 0.104 0.000 1.428 297 F CB 0.019 39.080 39.000 0.102 0.000 1.115 297 F HN 0.152 nan 8.300 nan 0.000 0.583 298 F N 2.291 122.338 119.950 0.163 0.000 2.308 298 F HA 0.431 4.961 4.527 0.005 0.000 0.370 298 F C -0.452 175.402 175.800 0.090 0.000 1.100 298 F CA -0.505 57.570 58.000 0.126 0.000 1.108 298 F CB 0.242 39.307 39.000 0.108 0.000 1.293 298 F HN -0.146 nan 8.300 nan 0.000 0.478 299 Q N 7.632 127.261 119.800 -0.286 0.000 3.345 299 Q HA 0.163 4.506 4.340 0.005 0.000 0.204 299 Q C 0.539 176.425 176.000 -0.190 0.000 0.847 299 Q CA -0.124 55.573 55.803 -0.178 0.000 0.780 299 Q CB 1.281 29.995 28.738 -0.040 0.000 1.426 299 Q HN 0.781 nan 8.270 nan 0.000 0.460 300 L N 0.205 121.256 121.223 -0.286 0.000 2.187 300 L HA -0.196 4.147 4.340 0.005 0.000 0.213 300 L C 1.856 178.792 176.870 0.111 0.000 1.100 300 L CA 1.954 56.735 54.840 -0.097 0.000 0.765 300 L CB -0.286 41.690 42.059 -0.138 0.000 0.904 300 L HN 0.415 nan 8.230 nan 0.000 0.437 301 S N -2.598 113.138 115.700 0.061 0.000 2.603 301 S HA -0.015 4.458 4.470 0.005 0.000 0.220 301 S C 0.406 175.092 174.600 0.144 0.000 0.967 301 S CA -0.203 58.065 58.200 0.114 0.000 0.920 301 S CB -0.181 63.058 63.200 0.065 0.000 0.773 301 S HN 0.252 nan 8.310 nan 0.000 0.529 302 D N 1.054 121.523 120.400 0.115 0.000 2.461 302 D HA 0.273 4.916 4.640 0.005 0.000 0.240 302 D C -1.584 174.760 176.300 0.074 0.000 1.094 302 D CA -0.664 53.386 54.000 0.083 0.000 0.868 302 D CB 0.324 41.138 40.800 0.022 0.000 1.062 302 D HN 0.239 nan 8.370 nan 0.000 0.530 303 Y N 4.797 125.049 120.300 -0.080 0.000 2.383 303 Y HA 0.337 4.890 4.550 0.005 0.000 0.344 303 Y C -0.792 175.068 175.900 -0.066 0.000 0.986 303 Y CA -0.885 57.069 58.100 -0.243 0.000 1.175 303 Y CB 0.593 38.869 38.460 -0.308 0.000 1.152 303 Y HN 0.281 nan 8.280 nan 0.000 0.511 304 L N 7.242 128.209 121.223 -0.426 0.000 2.265 304 L HA 0.224 4.567 4.340 0.005 0.000 0.288 304 L C -0.278 176.294 176.870 -0.496 0.000 1.058 304 L CA -0.283 54.357 54.840 -0.333 0.000 0.809 304 L CB 0.661 42.597 42.059 -0.204 0.000 1.179 304 L HN 0.648 nan 8.230 nan 0.000 0.429 305 H N 3.833 122.676 119.070 -0.378 0.000 2.792 305 H HA 0.448 5.007 4.556 0.005 0.000 0.298 305 H C -0.756 174.494 175.328 -0.130 0.000 1.042 305 H CA -0.555 55.326 56.048 -0.278 0.000 1.300 305 H CB 1.609 31.354 29.762 -0.028 0.000 1.431 305 H HN 0.736 nan 8.280 nan 0.000 0.496 306 A N 5.163 127.775 122.820 -0.346 0.000 2.320 306 A HA 0.487 4.810 4.320 0.005 0.000 0.287 306 A C -0.079 177.333 177.584 -0.288 0.000 1.181 306 A CA -0.350 51.545 52.037 -0.238 0.000 0.831 306 A CB 0.185 19.084 19.000 -0.169 0.000 1.102 306 A HN 0.492 nan 8.150 nan 0.000 0.513 307 V N -0.733 119.084 119.914 -0.160 0.000 3.040 307 V HA 0.943 5.066 4.120 0.005 0.000 0.312 307 V C -0.003 176.057 176.094 -0.056 0.000 1.115 307 V CA -0.574 61.661 62.300 -0.109 0.000 0.998 307 V CB 1.440 33.248 31.823 -0.026 0.000 1.042 307 V HN 1.571 nan 8.190 nan 0.000 0.433 308 A N 2.144 124.942 122.820 -0.036 0.000 2.292 308 A HA 0.923 5.246 4.320 0.005 0.000 0.319 308 A C 0.246 177.826 177.584 -0.006 0.000 1.206 308 A CA 0.131 52.156 52.037 -0.021 0.000 0.835 308 A CB 0.851 19.840 19.000 -0.018 0.000 1.164 308 A HN 1.701 nan 8.150 nan 0.000 0.505 309 T N -0.238 114.312 114.554 -0.006 0.000 2.858 309 T HA 0.666 5.019 4.350 0.005 0.000 0.285 309 T C -2.162 172.538 174.700 -0.001 0.000 1.052 309 T CA -1.531 60.569 62.100 -0.000 0.000 1.009 309 T CB 1.043 69.910 68.868 -0.001 0.000 1.241 309 T HN 0.185 nan 8.240 nan 0.000 0.542 310 P HA -0.085 nan 4.420 nan 0.000 0.216 310 P C 1.326 178.625 177.300 -0.002 0.000 1.150 310 P CA 1.095 64.195 63.100 0.001 0.000 0.837 310 P CB 0.036 31.737 31.700 0.002 0.000 0.786 311 E N -0.564 119.633 120.200 -0.004 0.000 2.478 311 E HA 0.203 4.556 4.350 0.005 0.000 0.194 311 E C 0.848 177.442 176.600 -0.009 0.000 1.045 311 E CA 0.720 57.117 56.400 -0.006 0.000 0.868 311 E CB -0.122 29.574 29.700 -0.008 0.000 0.885 311 E HN 0.162 nan 8.360 nan 0.000 0.505 312 G N 0.643 109.437 108.800 -0.009 0.000 2.315 312 G HA2 0.018 3.981 3.960 0.005 0.000 0.296 312 G HA3 0.018 3.981 3.960 0.005 0.000 0.296 312 G C -1.243 173.647 174.900 -0.016 0.000 1.289 312 G CA -0.645 44.448 45.100 -0.012 0.000 0.996 312 G HN 0.087 nan 8.290 nan 0.000 0.487 313 L N 0.524 121.735 121.223 -0.020 0.000 2.371 313 L HA 0.583 4.926 4.340 0.005 0.000 0.272 313 L C 0.472 177.323 176.870 -0.031 0.000 1.124 313 L CA -0.285 54.538 54.840 -0.027 0.000 0.816 313 L CB 1.057 43.099 42.059 -0.030 0.000 1.129 313 L HN 0.447 nan 8.230 nan 0.000 0.448 314 K N 3.091 123.469 120.400 -0.036 0.000 2.422 314 K HA 0.479 4.802 4.320 0.005 0.000 0.251 314 K C -1.447 175.121 176.600 -0.054 0.000 0.933 314 K CA -0.966 55.296 56.287 -0.040 0.000 0.798 314 K CB 2.863 35.343 32.500 -0.032 0.000 1.238 314 K HN 0.213 nan 8.250 nan 0.000 0.428 315 L N 3.412 124.598 121.223 -0.062 0.000 2.272 315 L HA 0.228 4.571 4.340 0.005 0.000 0.284 315 L C -0.526 176.290 176.870 -0.090 0.000 1.045 315 L CA 0.123 54.917 54.840 -0.078 0.000 0.842 315 L CB 0.684 42.697 42.059 -0.076 0.000 1.224 315 L HN 0.513 nan 8.230 nan 0.000 0.430 316 Q N 3.067 122.819 119.800 -0.079 0.000 2.299 316 Q HA 0.361 4.704 4.340 0.005 0.000 0.246 316 Q C -0.638 175.236 176.000 -0.210 0.000 0.935 316 Q CA -0.099 55.608 55.803 -0.160 0.000 0.887 316 Q CB 1.443 30.118 28.738 -0.104 0.000 1.223 316 Q HN 0.538 nan 8.270 nan 0.000 0.439 317 E N 1.903 121.892 120.200 -0.352 0.000 2.316 317 E HA 0.247 4.600 4.350 0.005 0.000 0.254 317 E C -1.702 174.718 176.600 -0.299 0.000 0.902 317 E CA -0.269 55.991 56.400 -0.235 0.000 0.801 317 E CB 0.760 30.371 29.700 -0.149 0.000 1.270 317 E HN 0.447 nan 8.360 nan 0.000 0.414 318 Y N 1.452 121.771 120.300 0.031 0.000 2.453 318 Y HA 0.555 5.108 4.550 0.005 0.000 0.326 318 Y C -0.037 175.904 175.900 0.068 0.000 1.186 318 Y CA -0.837 57.296 58.100 0.055 0.000 1.200 318 Y CB 1.692 40.205 38.460 0.088 0.000 1.247 318 Y HN 0.195 nan 8.280 nan 0.000 0.482 319 V N 2.158 122.201 119.914 0.216 0.000 2.531 319 V HA 0.507 4.630 4.120 0.005 0.000 0.301 319 V C -1.157 175.024 176.094 0.145 0.000 1.034 319 V CA -0.534 61.857 62.300 0.152 0.000 0.865 319 V CB 1.760 33.636 31.823 0.090 0.000 0.995 319 V HN 0.740 nan 8.190 nan 0.000 0.424 320 E N 2.806 123.090 120.200 0.140 0.000 2.307 320 E HA 0.364 4.717 4.350 0.005 0.000 0.280 320 E C -0.681 175.977 176.600 0.097 0.000 0.900 320 E CA -0.414 56.051 56.400 0.109 0.000 0.790 320 E CB 1.858 31.610 29.700 0.087 0.000 1.261 320 E HN 0.735 nan 8.360 nan 0.000 0.405 321 E N 1.865 122.119 120.200 0.090 0.000 2.408 321 E HA 0.173 4.526 4.350 0.005 0.000 0.259 321 E C -0.659 175.952 176.600 0.018 0.000 1.110 321 E CA -0.458 55.977 56.400 0.059 0.000 0.929 321 E CB 0.635 30.381 29.700 0.076 0.000 0.971 321 E HN 0.291 nan 8.360 nan 0.000 0.438 322 L N 4.005 125.211 121.223 -0.029 0.000 2.265 322 L HA 0.287 4.630 4.340 0.005 0.000 0.289 322 L C -1.304 175.501 176.870 -0.107 0.000 1.033 322 L CA -0.403 54.392 54.840 -0.075 0.000 0.814 322 L CB 1.214 43.213 42.059 -0.101 0.000 1.203 322 L HN 0.189 nan 8.230 nan 0.000 0.423 323 V N 4.970 124.790 119.914 -0.158 0.000 2.417 323 V HA 0.425 4.548 4.120 0.005 0.000 0.291 323 V C -0.157 175.788 176.094 -0.249 0.000 1.024 323 V CA -0.694 61.457 62.300 -0.249 0.000 0.861 323 V CB 1.597 33.132 31.823 -0.479 0.000 0.985 323 V HN 0.773 nan 8.190 nan 0.000 0.436 324 E N 4.856 124.912 120.200 -0.239 0.000 2.092 324 E HA 0.377 4.730 4.350 0.005 0.000 0.271 324 E C -0.417 175.958 176.600 -0.375 0.000 0.919 324 E CA -0.826 55.420 56.400 -0.258 0.000 0.760 324 E CB 0.650 30.243 29.700 -0.179 0.000 1.106 324 E HN 0.470 nan 8.360 nan 0.000 0.408 325 R N 4.847 124.984 120.500 -0.604 0.000 2.438 325 R HA 0.260 4.603 4.340 0.005 0.000 0.287 325 R C -2.146 173.745 176.300 -0.682 0.000 1.077 325 R CA -2.035 53.436 56.100 -1.049 0.000 1.034 325 R CB 0.177 29.105 30.300 -2.287 0.000 0.993 325 R HN 0.523 nan 8.270 nan 0.000 0.459 326 P HA 0.211 nan 4.420 nan 0.000 0.275 326 P C -2.560 174.817 177.300 0.127 0.000 1.266 326 P CA -1.768 61.287 63.100 -0.076 0.000 0.793 326 P CB -0.366 31.357 31.700 0.038 0.000 1.074 327 P HA 0.068 nan 4.420 nan 0.000 0.263 327 P C 1.133 178.625 177.300 0.320 0.000 1.195 327 P CA 0.253 63.522 63.100 0.282 0.000 0.762 327 P CB -0.035 31.772 31.700 0.178 0.000 0.799 328 I N 4.094 124.868 120.570 0.341 0.000 2.423 328 I HA -0.299 3.874 4.170 0.005 0.000 0.254 328 I C 1.768 177.922 176.117 0.062 0.000 1.151 328 I CA 1.648 63.002 61.300 0.091 0.000 1.421 328 I CB -0.484 37.326 38.000 -0.316 0.000 1.079 328 I HN 0.384 nan 8.210 nan 0.000 0.431 329 N N 0.053 118.804 118.700 0.085 0.000 2.132 329 N HA -0.255 4.488 4.740 0.005 0.000 0.191 329 N C 1.488 177.043 175.510 0.076 0.000 1.015 329 N CA 1.556 54.646 53.050 0.067 0.000 0.864 329 N CB -0.077 38.455 38.487 0.076 0.000 1.006 329 N HN 0.523 nan 8.380 nan 0.000 0.430 330 E N -0.146 120.120 120.200 0.109 0.000 2.358 330 E HA -0.074 4.279 4.350 0.005 0.000 0.195 330 E C 1.723 178.391 176.600 0.113 0.000 1.010 330 E CA 0.500 56.962 56.400 0.103 0.000 0.856 330 E CB 0.378 30.144 29.700 0.110 0.000 0.795 330 E HN 0.290 nan 8.360 nan 0.000 0.504 331 V N -0.672 119.324 119.914 0.137 0.000 3.661 331 V HA 0.262 4.385 4.120 0.005 0.000 0.271 331 V C -0.130 176.012 176.094 0.079 0.000 1.315 331 V CA -0.137 62.250 62.300 0.146 0.000 1.072 331 V CB 0.426 32.412 31.823 0.272 0.000 0.830 331 V HN 0.043 nan 8.190 nan 0.000 0.443 332 L N 1.184 122.433 121.223 0.042 0.000 2.505 332 L HA 0.751 5.094 4.340 0.005 0.000 0.259 332 L C -0.473 176.396 176.870 -0.002 0.000 0.952 332 L CA -0.023 54.819 54.840 0.004 0.000 0.840 332 L CB 1.755 43.788 42.059 -0.043 0.000 1.358 332 L HN 0.606 nan 8.230 nan 0.000 0.409 333 R N 0.000 120.497 120.500 -0.005 0.000 2.786 333 R HA 0.000 4.343 4.340 0.005 0.000 0.208 333 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 333 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535