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 2x2g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WXXXXXXDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 K N 1.561 121.980 120.400 0.033 0.000 2.185 3 K HA 0.533 4.801 4.320 -0.087 0.000 0.271 3 K C -2.033 174.610 176.600 0.071 0.000 1.013 3 K CA -1.597 54.716 56.287 0.043 0.000 0.943 3 K CB 0.263 32.788 32.500 0.042 0.000 0.998 3 K HN 0.514 nan 8.250 nan 0.000 0.468 4 P HA -0.045 nan 4.420 nan 0.000 0.277 4 P C -0.933 176.437 177.300 0.117 0.000 1.276 4 P CA -0.490 62.665 63.100 0.091 0.000 0.788 4 P CB 0.445 32.202 31.700 0.094 0.000 1.114 5 Q N 1.108 120.976 119.800 0.114 0.000 2.247 5 Q HA 0.064 4.352 4.340 -0.087 0.000 0.288 5 Q C -1.861 174.225 176.000 0.143 0.000 1.079 5 Q CA -1.209 54.666 55.803 0.120 0.000 0.932 5 Q CB 0.058 28.857 28.738 0.102 0.000 1.133 5 Q HN 0.243 nan 8.270 nan 0.000 0.377 6 P HA 0.167 nan 4.420 nan 0.000 0.274 6 P C -0.670 176.694 177.300 0.106 0.000 1.246 6 P CA 0.107 63.316 63.100 0.183 0.000 0.795 6 P CB 0.859 32.673 31.700 0.190 0.000 1.006 7 I N 0.289 120.928 120.570 0.115 0.000 2.545 7 I HA 0.506 4.624 4.170 -0.087 0.000 0.292 7 I C -0.197 175.970 176.117 0.083 0.000 1.040 7 I CA -1.034 60.307 61.300 0.069 0.000 1.068 7 I CB 2.145 40.226 38.000 0.136 0.000 1.251 7 I HN 0.295 nan 8.210 nan 0.000 0.424 8 A N 5.070 127.897 122.820 0.012 0.000 2.291 8 A HA 0.887 5.155 4.320 -0.087 0.000 0.311 8 A C -0.578 177.166 177.584 0.266 0.000 1.224 8 A CA -0.430 51.685 52.037 0.131 0.000 0.821 8 A CB 0.986 19.888 19.000 -0.163 0.000 1.172 8 A HN 0.771 nan 8.150 nan 0.000 0.494 9 A N 1.790 124.805 122.820 0.326 0.000 2.365 9 A HA 0.886 5.154 4.320 -0.087 0.000 0.318 9 A C -0.106 177.448 177.584 -0.050 0.000 1.091 9 A CA -0.007 52.103 52.037 0.121 0.000 0.763 9 A CB 1.388 20.433 19.000 0.076 0.000 1.248 9 A HN 2.162 nan 8.150 nan 0.000 0.442 10 A N 1.997 124.560 122.820 -0.427 0.000 2.343 10 A HA 0.694 4.963 4.320 -0.087 0.000 0.316 10 A C -0.567 176.883 177.584 -0.223 0.000 1.104 10 A CA -0.627 51.063 52.037 -0.578 0.000 0.768 10 A CB 0.791 19.029 19.000 -1.269 0.000 1.213 10 A HN 0.824 nan 8.150 nan 0.000 0.456 11 N N 1.537 120.158 118.700 -0.133 0.000 2.430 11 N HA 0.362 5.050 4.740 -0.087 0.000 0.292 11 N C -0.421 175.091 175.510 0.003 0.000 1.051 11 N CA -0.384 52.617 53.050 -0.083 0.000 0.917 11 N CB 0.878 39.244 38.487 -0.201 0.000 1.164 11 N HN 0.776 nan 8.380 nan 0.000 0.484 20 S N 2.232 117.950 115.700 0.030 0.000 2.474 20 S HA 0.181 4.599 4.470 -0.087 0.000 0.276 20 S C 1.422 175.988 174.600 -0.057 0.000 1.227 20 S CA -0.555 57.644 58.200 -0.001 0.000 1.050 20 S CB 0.457 63.642 63.200 -0.025 0.000 0.939 20 S HN 0.477 nan 8.310 nan 0.000 0.490 21 L N 4.909 126.067 121.223 -0.108 0.000 2.046 21 L HA -0.043 4.246 4.340 -0.087 0.000 0.208 21 L C 2.367 179.105 176.870 -0.220 0.000 1.077 21 L CA 2.130 56.819 54.840 -0.251 0.000 0.747 21 L CB -1.233 40.548 42.059 -0.462 0.000 0.896 21 L HN 0.813 nan 8.230 nan 0.000 0.432 22 S N -0.235 115.371 115.700 -0.156 0.000 2.359 22 S HA -0.239 4.179 4.470 -0.087 0.000 0.224 22 S C 1.744 176.254 174.600 -0.150 0.000 1.035 22 S CA 1.702 59.821 58.200 -0.135 0.000 1.018 22 S CB -0.129 63.017 63.200 -0.090 0.000 0.876 22 S HN 0.523 nan 8.310 nan 0.000 0.448 23 E N 0.334 120.454 120.200 -0.134 0.000 2.106 23 E HA -0.063 4.235 4.350 -0.087 0.000 0.192 23 E C 2.153 178.621 176.600 -0.219 0.000 0.984 23 E CA 0.838 57.157 56.400 -0.135 0.000 0.806 23 E CB -0.205 29.440 29.700 -0.091 0.000 0.750 23 E HN 0.468 nan 8.360 nan 0.000 0.458 24 L N 0.808 121.854 121.223 -0.294 0.000 2.017 24 L HA -0.201 4.087 4.340 -0.087 0.000 0.208 24 L C 2.396 178.745 176.870 -0.868 0.000 1.073 24 L CA 1.086 55.593 54.840 -0.554 0.000 0.745 24 L CB -0.195 41.564 42.059 -0.500 0.000 0.894 24 L HN 0.190 nan 8.230 nan 0.000 0.432 25 I N -0.432 119.802 120.570 -0.559 0.000 2.226 25 I HA -0.328 3.790 4.170 -0.087 0.000 0.245 25 I C 2.089 178.054 176.117 -0.254 0.000 1.100 25 I CA 1.157 62.225 61.300 -0.387 0.000 1.374 25 I CB -0.475 37.396 38.000 -0.215 0.000 1.057 25 I HN 0.296 nan 8.210 nan 0.000 0.413 26 D N 0.869 121.145 120.400 -0.206 0.000 2.116 26 D HA -0.217 4.371 4.640 -0.087 0.000 0.193 26 D C 2.018 178.259 176.300 -0.098 0.000 0.998 26 D CA 1.335 55.261 54.000 -0.124 0.000 0.836 26 D CB -0.380 40.359 40.800 -0.103 0.000 0.951 26 D HN 0.201 nan 8.370 nan 0.000 0.449 27 L N 0.100 121.231 121.223 -0.152 0.000 2.017 27 L HA -0.155 4.134 4.340 -0.087 0.000 0.208 27 L C 2.083 179.011 176.870 0.097 0.000 1.073 27 L CA 1.518 56.325 54.840 -0.055 0.000 0.745 27 L CB -0.610 41.392 42.059 -0.094 0.000 0.894 27 L HN -0.127 nan 8.230 nan 0.000 0.432 28 F N 0.393 120.307 119.950 -0.059 0.000 2.095 28 F HA -0.187 4.289 4.527 -0.086 0.000 0.298 28 F C 2.505 178.235 175.800 -0.117 0.000 1.104 28 F CA 1.168 59.077 58.000 -0.152 0.000 1.232 28 F CB -1.715 37.001 39.000 -0.473 0.000 0.987 28 F HN 0.235 nan 8.300 nan 0.000 0.475 29 N N 0.148 118.890 118.700 0.071 0.000 2.205 29 N HA -0.160 4.528 4.740 -0.087 0.000 0.186 29 N C 1.936 177.513 175.510 0.112 0.000 1.015 29 N CA 1.635 54.727 53.050 0.071 0.000 0.862 29 N CB -0.597 37.882 38.487 -0.014 0.000 0.986 29 N HN 0.349 nan 8.380 nan 0.000 0.429 30 S N -1.410 114.347 115.700 0.095 0.000 2.558 30 S HA 0.085 4.503 4.470 -0.087 0.000 0.217 30 S C 0.596 175.265 174.600 0.115 0.000 0.975 30 S CA -0.192 58.052 58.200 0.073 0.000 0.912 30 S CB -0.113 63.111 63.200 0.040 0.000 0.776 30 S HN -0.024 nan 8.310 nan 0.000 0.526 31 T N 3.333 118.007 114.554 0.199 0.000 2.723 31 T HA 0.346 4.644 4.350 -0.087 0.000 0.297 31 T C -0.242 174.614 174.700 0.260 0.000 0.925 31 T CA -0.183 62.036 62.100 0.200 0.000 1.030 31 T CB 0.973 69.963 68.868 0.204 0.000 0.905 31 T HN 0.241 nan 8.240 nan 0.000 0.502 32 S N 3.821 119.617 115.700 0.160 0.000 2.488 32 S HA 0.273 4.691 4.470 -0.087 0.000 0.278 32 S C 0.311 174.994 174.600 0.139 0.000 1.259 32 S CA -0.430 57.858 58.200 0.146 0.000 1.061 32 S CB -0.067 63.178 63.200 0.076 0.000 0.910 32 S HN 0.524 nan 8.310 nan 0.000 0.491 33 I N 3.971 124.636 120.570 0.158 0.000 2.359 33 I HA 0.249 4.367 4.170 -0.087 0.000 0.284 33 I C 0.975 177.099 176.117 0.012 0.000 1.018 33 I CA -0.434 60.888 61.300 0.037 0.000 1.173 33 I CB 1.097 39.053 38.000 -0.073 0.000 1.326 33 I HN 0.602 nan 8.210 nan 0.000 0.462 34 N N 3.940 122.672 118.700 0.053 0.000 2.300 34 N HA -0.058 4.630 4.740 -0.087 0.000 0.179 34 N C 0.686 176.233 175.510 0.061 0.000 1.016 34 N CA 0.766 53.854 53.050 0.062 0.000 0.876 34 N CB 0.151 38.685 38.487 0.079 0.000 0.979 34 N HN 0.640 nan 8.380 nan 0.000 0.432 35 H N 0.339 119.399 119.070 -0.016 0.000 2.509 35 H HA 0.224 4.728 4.556 -0.087 0.000 0.359 35 H C -0.805 174.508 175.328 -0.024 0.000 1.253 35 H CA -0.355 55.681 56.048 -0.021 0.000 1.373 35 H CB 0.524 30.264 29.762 -0.037 0.000 1.555 35 H HN -0.170 nan 8.280 nan 0.000 0.586 36 D N 0.811 121.211 120.400 0.000 0.000 2.338 36 D HA 0.289 4.877 4.640 -0.087 0.000 0.255 36 D C -0.976 175.263 176.300 -0.102 0.000 1.237 36 D CA -0.083 53.885 54.000 -0.054 0.000 0.883 36 D CB 0.002 40.821 40.800 0.032 0.000 1.087 36 D HN 0.417 nan 8.370 nan 0.000 0.485 37 V N 3.801 123.579 119.914 -0.227 0.000 2.924 37 V HA 0.323 4.391 4.120 -0.087 0.000 0.300 37 V C -1.621 174.338 176.094 -0.226 0.000 1.227 37 V CA -0.805 61.368 62.300 -0.213 0.000 0.954 37 V CB 2.099 33.713 31.823 -0.349 0.000 1.055 37 V HN 0.526 nan 8.190 nan 0.000 0.429 38 Q N 5.039 124.745 119.800 -0.156 0.000 2.296 38 Q HA 0.545 4.833 4.340 -0.087 0.000 0.257 38 Q C -0.865 174.919 176.000 -0.359 0.000 0.942 38 Q CA 0.047 55.721 55.803 -0.216 0.000 0.939 38 Q CB 0.951 29.630 28.738 -0.097 0.000 1.198 38 Q HN 0.899 nan 8.270 nan 0.000 0.429 39 C N 3.519 122.483 119.300 -0.560 0.000 2.358 39 C HA 0.835 5.243 4.460 -0.087 0.000 0.342 39 C C -0.528 174.090 174.990 -0.621 0.000 1.234 39 C CA -0.791 57.774 59.018 -0.754 0.000 1.969 39 C CB 0.822 27.561 27.740 -1.669 0.000 2.346 39 C HN 0.675 nan 8.230 nan 0.000 0.525 40 V N 3.116 122.798 119.914 -0.386 0.000 2.709 40 V HA 0.519 4.587 4.120 -0.087 0.000 0.308 40 V C -0.625 175.396 176.094 -0.121 0.000 1.062 40 V CA -0.468 61.644 62.300 -0.314 0.000 0.901 40 V CB 1.885 33.478 31.823 -0.384 0.000 1.003 40 V HN 0.651 nan 8.190 nan 0.000 0.425 41 V N 3.767 123.669 119.914 -0.020 0.000 2.350 41 V HA 0.689 4.757 4.120 -0.087 0.000 0.285 41 V C 0.433 176.540 176.094 0.022 0.000 1.014 41 V CA -0.489 61.819 62.300 0.013 0.000 0.831 41 V CB 1.601 33.500 31.823 0.127 0.000 1.000 41 V HN 1.008 nan 8.190 nan 0.000 0.433 42 A N 4.000 126.830 122.820 0.017 0.000 2.309 42 A HA 0.739 5.007 4.320 -0.087 0.000 0.290 42 A C 0.216 177.854 177.584 0.091 0.000 1.206 42 A CA -0.074 52.001 52.037 0.063 0.000 0.850 42 A CB 0.954 19.984 19.000 0.050 0.000 1.118 42 A HN 0.714 nan 8.150 nan 0.000 0.523 43 S N 1.154 116.910 115.700 0.094 0.000 2.621 43 S HA 0.731 5.149 4.470 -0.087 0.000 0.302 43 S C 0.471 175.165 174.600 0.158 0.000 1.093 43 S CA -0.031 58.218 58.200 0.080 0.000 1.017 43 S CB 0.935 64.140 63.200 0.008 0.000 1.077 43 S HN 1.036 nan 8.310 nan 0.000 0.517 44 T N 1.475 116.176 114.554 0.245 0.000 2.828 44 T HA 0.307 4.605 4.350 -0.087 0.000 0.290 44 T C 1.045 175.870 174.700 0.208 0.000 1.019 44 T CA -0.432 61.835 62.100 0.278 0.000 1.031 44 T CB 0.155 69.271 68.868 0.413 0.000 1.001 44 T HN 0.537 nan 8.240 nan 0.000 0.531 45 F N 1.671 121.641 119.950 0.033 0.000 2.087 45 F HA -0.180 4.294 4.527 -0.088 0.000 0.299 45 F C 2.409 178.162 175.800 -0.078 0.000 1.100 45 F CA 2.260 60.239 58.000 -0.035 0.000 1.226 45 F CB -0.767 38.198 39.000 -0.059 0.000 0.983 45 F HN 0.481 nan 8.300 nan 0.000 0.479 46 V N -2.209 117.697 119.914 -0.014 0.000 2.343 46 V HA -0.276 3.792 4.120 -0.087 0.000 0.247 46 V C 2.046 177.930 176.094 -0.349 0.000 1.051 46 V CA 2.250 64.418 62.300 -0.220 0.000 1.036 46 V CB -1.282 30.378 31.823 -0.271 0.000 0.654 46 V HN 0.432 nan 8.190 nan 0.000 0.451 47 H N -0.428 118.554 119.070 -0.147 0.000 2.547 47 H HA 0.298 4.801 4.556 -0.087 0.000 0.266 47 H C 2.122 177.333 175.328 -0.195 0.000 0.988 47 H CA 0.677 56.592 56.048 -0.222 0.000 1.147 47 H CB 0.335 29.854 29.762 -0.406 0.000 1.365 47 H HN 0.403 nan 8.280 nan 0.000 0.589 48 L N 0.482 121.632 121.223 -0.121 0.000 1.976 48 L HA -0.161 4.127 4.340 -0.087 0.000 0.209 48 L C 2.782 179.669 176.870 0.027 0.000 1.071 48 L CA 1.227 56.016 54.840 -0.085 0.000 0.746 48 L CB -0.412 41.496 42.059 -0.252 0.000 0.890 48 L HN 0.244 nan 8.230 nan 0.000 0.432 49 A N -0.798 122.013 122.820 -0.015 0.000 1.940 49 A HA -0.268 4.000 4.320 -0.087 0.000 0.219 49 A C 2.269 179.890 177.584 0.062 0.000 1.176 49 A CA 1.858 54.000 52.037 0.175 0.000 0.631 49 A CB -0.531 18.532 19.000 0.105 0.000 0.814 49 A HN 0.429 nan 8.150 nan 0.000 0.446 50 M N -0.366 119.226 119.600 -0.012 0.000 2.077 50 M HA -0.106 4.322 4.480 -0.087 0.000 0.261 50 M C 2.041 178.315 176.300 -0.042 0.000 1.070 50 M CA 2.409 57.688 55.300 -0.034 0.000 1.125 50 M CB -1.259 31.309 32.600 -0.054 0.000 1.339 50 M HN 0.422 nan 8.290 nan 0.000 0.409 51 T N 0.822 115.347 114.554 -0.048 0.000 2.720 51 T HA -0.184 4.114 4.350 -0.087 0.000 0.268 51 T C 1.702 176.387 174.700 -0.024 0.000 1.037 51 T CA 1.960 64.028 62.100 -0.053 0.000 1.144 51 T CB -0.291 68.545 68.868 -0.054 0.000 0.864 51 T HN 0.260 nan 8.240 nan 0.000 0.444 52 K N 1.698 122.103 120.400 0.007 0.000 2.074 52 K HA -0.164 4.104 4.320 -0.087 0.000 0.209 52 K C 2.212 178.782 176.600 -0.050 0.000 1.048 52 K CA 1.840 58.119 56.287 -0.013 0.000 0.926 52 K CB -0.212 32.290 32.500 0.004 0.000 0.713 52 K HN 0.684 nan 8.250 nan 0.000 0.444 53 E N -1.270 118.905 120.200 -0.042 0.000 2.385 53 E HA -0.065 4.233 4.350 -0.087 0.000 0.194 53 E C 1.649 178.219 176.600 -0.050 0.000 1.013 53 E CA 0.207 56.576 56.400 -0.051 0.000 0.866 53 E CB 0.119 29.795 29.700 -0.040 0.000 0.832 53 E HN 0.068 nan 8.360 nan 0.000 0.500 54 R N 0.382 120.851 120.500 -0.052 0.000 2.123 54 R HA 0.195 4.483 4.340 -0.087 0.000 0.209 54 R C 0.703 176.965 176.300 -0.064 0.000 1.078 54 R CA -0.072 55.991 56.100 -0.061 0.000 1.028 54 R CB -0.442 29.814 30.300 -0.074 0.000 0.939 54 R HN 0.197 nan 8.270 nan 0.000 0.463 55 L N 2.582 123.769 121.223 -0.060 0.000 2.385 55 L HA 0.039 4.327 4.340 -0.087 0.000 0.281 55 L C 0.679 177.524 176.870 -0.041 0.000 1.106 55 L CA 0.508 55.308 54.840 -0.067 0.000 0.856 55 L CB 0.946 42.973 42.059 -0.053 0.000 1.186 55 L HN 0.123 nan 8.230 nan 0.000 0.453 56 S N 2.038 117.717 115.700 -0.036 0.000 2.666 56 S HA 0.132 4.550 4.470 -0.087 0.000 0.239 56 S C 0.644 175.260 174.600 0.027 0.000 1.031 56 S CA -0.277 57.915 58.200 -0.013 0.000 1.015 56 S CB -0.432 62.748 63.200 -0.034 0.000 0.981 56 S HN 0.711 nan 8.310 nan 0.000 0.547 57 H N 5.000 124.029 119.070 -0.068 0.000 3.046 57 H HA 0.194 4.699 4.556 -0.086 0.000 0.303 57 H C -1.791 173.607 175.328 0.117 0.000 1.002 57 H CA -0.953 55.102 56.048 0.011 0.000 1.460 57 H CB 1.368 31.097 29.762 -0.055 0.000 1.493 57 H HN 0.156 nan 8.280 nan 0.000 0.559 58 P HA -0.043 nan 4.420 nan 0.000 0.233 58 P C 0.535 177.974 177.300 0.232 0.000 1.167 58 P CA 0.837 64.037 63.100 0.167 0.000 0.770 58 P CB 0.335 32.063 31.700 0.046 0.000 0.837 59 K N -1.209 119.462 120.400 0.450 0.000 2.444 59 K HA 0.128 4.396 4.320 -0.087 0.000 0.193 59 K C 0.114 176.680 176.600 -0.056 0.000 1.024 59 K CA 0.128 56.504 56.287 0.148 0.000 1.077 59 K CB -0.040 32.502 32.500 0.070 0.000 0.833 59 K HN 0.153 nan 8.250 nan 0.000 0.517 60 F N 0.960 120.879 119.950 -0.052 0.000 2.422 60 F HA 0.223 4.699 4.527 -0.086 0.000 0.333 60 F C 0.330 176.046 175.800 -0.140 0.000 1.095 60 F CA -1.247 56.671 58.000 -0.138 0.000 1.038 60 F CB 1.338 40.282 39.000 -0.095 0.000 1.156 60 F HN -0.297 nan 8.300 nan 0.000 0.483 61 V N 1.180 121.023 119.914 -0.118 0.000 2.960 61 V HA 0.646 4.714 4.120 -0.087 0.000 0.315 61 V C -0.497 175.526 176.094 -0.119 0.000 1.087 61 V CA -1.091 61.112 62.300 -0.162 0.000 0.982 61 V CB 2.027 33.597 31.823 -0.422 0.000 1.039 61 V HN 0.611 nan 8.190 nan 0.000 0.437 62 I N 2.244 122.801 120.570 -0.021 0.000 2.428 62 I HA 0.752 4.870 4.170 -0.087 0.000 0.296 62 I C 0.471 176.653 176.117 0.108 0.000 0.985 62 I CA -0.386 60.941 61.300 0.045 0.000 1.260 62 I CB 1.700 39.747 38.000 0.078 0.000 1.389 62 I HN 0.991 nan 8.210 nan 0.000 0.484 63 A N 4.609 127.510 122.820 0.135 0.000 2.374 63 A HA 0.873 5.142 4.320 -0.087 0.000 0.317 63 A C -0.251 177.463 177.584 0.218 0.000 1.094 63 A CA -0.507 51.680 52.037 0.250 0.000 0.765 63 A CB 1.417 20.573 19.000 0.259 0.000 1.268 63 A HN 0.790 nan 8.150 nan 0.000 0.438 64 A N 1.038 124.021 122.820 0.271 0.000 2.249 64 A HA 0.701 4.969 4.320 -0.087 0.000 0.281 64 A C -0.060 177.605 177.584 0.136 0.000 1.127 64 A CA -0.325 51.837 52.037 0.208 0.000 0.833 64 A CB 0.387 19.530 19.000 0.238 0.000 1.140 64 A HN 0.836 nan 8.150 nan 0.000 0.502 65 Q N -0.925 118.927 119.800 0.086 0.000 2.331 65 Q HA 0.445 4.733 4.340 -0.087 0.000 0.272 65 Q C -0.622 175.362 176.000 -0.027 0.000 1.062 65 Q CA -0.430 55.389 55.803 0.026 0.000 0.806 65 Q CB 1.757 30.505 28.738 0.017 0.000 1.312 65 Q HN 0.860 nan 8.270 nan 0.000 0.431 66 N N -0.579 118.082 118.700 -0.064 0.000 2.900 66 N HA -0.250 4.438 4.740 -0.087 0.000 0.240 66 N C -0.347 175.088 175.510 -0.126 0.000 0.953 66 N CA 0.518 53.505 53.050 -0.106 0.000 0.950 66 N CB -0.742 37.661 38.487 -0.140 0.000 1.102 66 N HN 0.701 nan 8.380 nan 0.000 0.593 67 A N 0.508 123.253 122.820 -0.125 0.000 2.567 67 A HA 0.437 4.705 4.320 -0.087 0.000 0.240 67 A C 1.390 178.875 177.584 -0.163 0.000 1.053 67 A CA 1.089 53.038 52.037 -0.146 0.000 0.755 67 A CB 0.188 19.099 19.000 -0.149 0.000 0.978 67 A HN 0.495 nan 8.150 nan 0.000 0.507 68 G N 1.476 110.192 108.800 -0.139 0.000 3.443 68 G HA2 0.077 3.985 3.960 -0.087 0.000 0.252 68 G HA3 0.077 3.985 3.960 -0.087 0.000 0.252 68 G C 0.339 175.178 174.900 -0.102 0.000 1.015 68 G CA -0.146 44.881 45.100 -0.122 0.000 0.891 68 G HN 0.742 nan 8.290 nan 0.000 0.510 69 N N 1.085 119.724 118.700 -0.101 0.000 2.438 69 N HA 0.397 5.086 4.740 -0.087 0.000 0.282 69 N C 1.470 176.942 175.510 -0.063 0.000 1.037 69 N CA 0.262 53.265 53.050 -0.077 0.000 0.942 69 N CB 1.923 40.362 38.487 -0.081 0.000 1.136 69 N HN -0.052 nan 8.380 nan 0.000 0.481 70 A N 3.906 126.701 122.820 -0.042 0.000 1.892 70 A HA -0.203 4.065 4.320 -0.087 0.000 0.218 70 A C 1.504 179.090 177.584 0.004 0.000 1.188 70 A CA 1.685 53.711 52.037 -0.019 0.000 0.631 70 A CB -0.371 18.623 19.000 -0.010 0.000 0.822 70 A HN 0.773 nan 8.150 nan 0.000 0.447 71 D N 0.094 120.492 120.400 -0.003 0.000 2.117 71 D HA 0.088 4.676 4.640 -0.087 0.000 0.197 71 D C 1.428 177.739 176.300 0.019 0.000 0.987 71 D CA 1.169 55.175 54.000 0.010 0.000 0.829 71 D CB -0.569 40.228 40.800 -0.005 0.000 0.961 71 D HN 0.512 nan 8.370 nan 0.000 0.460 81 A N 0.025 122.948 122.820 0.171 0.000 1.908 81 A HA -0.220 4.048 4.320 -0.087 0.000 0.218 81 A C 2.315 179.994 177.584 0.159 0.000 1.181 81 A CA 2.594 54.725 52.037 0.156 0.000 0.627 81 A CB -0.550 18.507 19.000 0.094 0.000 0.818 81 A HN 0.402 nan 8.150 nan 0.000 0.445 82 S N -0.603 115.187 115.700 0.149 0.000 2.368 82 S HA -0.091 4.327 4.470 -0.087 0.000 0.224 82 S C 1.954 176.687 174.600 0.222 0.000 1.029 82 S CA 1.367 59.661 58.200 0.157 0.000 0.988 82 S CB -0.494 62.782 63.200 0.127 0.000 0.838 82 S HN 0.483 nan 8.310 nan 0.000 0.462 83 L N 0.857 122.247 121.223 0.279 0.000 2.017 83 L HA -0.107 4.181 4.340 -0.087 0.000 0.208 83 L C 2.705 179.753 176.870 0.297 0.000 1.073 83 L CA 1.741 56.794 54.840 0.356 0.000 0.745 83 L CB -0.462 41.899 42.059 0.503 0.000 0.894 83 L HN 0.289 nan 8.230 nan 0.000 0.432 84 K N 0.248 120.780 120.400 0.220 0.000 2.057 84 K HA -0.240 4.028 4.320 -0.087 0.000 0.207 84 K C 1.796 178.426 176.600 0.051 0.000 1.049 84 K CA 1.703 57.985 56.287 -0.009 0.000 0.931 84 K CB -0.306 32.171 32.500 -0.038 0.000 0.714 84 K HN 0.119 nan 8.250 nan 0.000 0.440 85 D N -0.767 119.702 120.400 0.115 0.000 2.178 85 D HA -0.167 4.421 4.640 -0.087 0.000 0.201 85 D C 1.285 177.672 176.300 0.144 0.000 0.980 85 D CA 0.683 54.748 54.000 0.108 0.000 0.842 85 D CB -0.115 40.755 40.800 0.118 0.000 0.948 85 D HN 0.268 nan 8.370 nan 0.000 0.472 86 F N -0.193 119.775 119.950 0.030 0.000 2.802 86 F HA 0.213 4.687 4.527 -0.088 0.000 0.300 86 F C 1.641 177.442 175.800 0.002 0.000 1.168 86 F CA 1.087 59.097 58.000 0.016 0.000 1.433 86 F CB 0.263 39.278 39.000 0.025 0.000 1.115 86 F HN 0.088 nan 8.300 nan 0.000 0.582 87 G N 0.522 109.329 108.800 0.011 0.000 2.131 87 G HA2 -0.203 3.705 3.960 -0.087 0.000 0.223 87 G HA3 -0.203 3.705 3.960 -0.087 0.000 0.223 87 G C -0.295 174.606 174.900 0.001 0.000 0.990 87 G CA 0.110 45.172 45.100 -0.063 0.000 0.671 87 G HN 0.236 nan 8.290 nan 0.000 0.521 88 V N 0.498 120.462 119.914 0.085 0.000 2.383 88 V HA 0.437 4.505 4.120 -0.087 0.000 0.275 88 V C 0.812 176.846 176.094 -0.100 0.000 1.036 88 V CA 0.199 62.572 62.300 0.123 0.000 0.889 88 V CB 1.344 33.341 31.823 0.290 0.000 0.985 88 V HN 0.388 nan 8.190 nan 0.000 0.459 89 N N 2.469 121.147 118.700 -0.036 0.000 2.171 89 N HA 0.193 4.881 4.740 -0.087 0.000 0.212 89 N C -0.614 174.867 175.510 -0.048 0.000 1.184 89 N CA -0.217 52.666 53.050 -0.279 0.000 0.888 89 N CB 0.612 39.078 38.487 -0.035 0.000 1.038 89 N HN 0.591 nan 8.380 nan 0.000 0.517 90 W N 0.929 122.280 121.300 0.086 0.000 2.799 90 W HA 0.681 5.300 4.660 -0.068 0.000 0.349 90 W C -0.628 176.133 176.519 0.404 0.000 1.100 90 W CA -0.675 56.820 57.345 0.249 0.000 1.174 90 W CB 1.192 30.731 29.460 0.132 0.000 1.427 90 W HN -0.316 nan 8.180 nan 0.000 0.547 91 I N 1.356 122.227 120.570 0.501 0.000 2.787 91 I HA 0.441 4.559 4.170 -0.087 0.000 0.294 91 I C -1.612 174.605 176.117 0.166 0.000 1.365 91 I CA -0.956 60.502 61.300 0.262 0.000 1.029 91 I CB 1.641 39.641 38.000 0.000 0.000 1.313 91 I HN 0.060 nan 8.210 nan 0.000 0.431 92 V N 7.329 127.312 119.914 0.115 0.000 2.427 92 V HA 0.568 4.636 4.120 -0.087 0.000 0.286 92 V C -0.253 175.857 176.094 0.028 0.000 1.034 92 V CA -0.375 61.976 62.300 0.085 0.000 0.893 92 V CB 1.481 33.348 31.823 0.073 0.000 0.982 92 V HN 0.463 nan 8.190 nan 0.000 0.452 93 L N 2.977 124.213 121.223 0.022 0.000 2.409 93 L HA 0.773 5.061 4.340 -0.087 0.000 0.262 93 L C 0.958 177.837 176.870 0.015 0.000 0.992 93 L CA -0.300 54.534 54.840 -0.010 0.000 0.817 93 L CB 2.128 44.156 42.059 -0.053 0.000 1.350 93 L HN 0.818 nan 8.230 nan 0.000 0.411 94 G N -0.203 108.602 108.800 0.008 0.000 2.159 94 G HA2 -0.260 3.649 3.960 -0.087 0.000 0.256 94 G HA3 -0.260 3.649 3.960 -0.087 0.000 0.256 94 G C 0.344 175.267 174.900 0.038 0.000 0.977 94 G CA 0.167 45.275 45.100 0.012 0.000 0.652 94 G HN 0.779 nan 8.290 nan 0.000 0.531 95 H N 1.350 120.403 119.070 -0.029 0.000 2.948 95 H HA 0.215 4.717 4.556 -0.089 0.000 0.351 95 H C 2.247 177.566 175.328 -0.015 0.000 1.079 95 H CA 1.222 57.256 56.048 -0.024 0.000 1.407 95 H CB 0.899 30.644 29.762 -0.028 0.000 1.373 95 H HN 0.435 nan 8.280 nan 0.000 0.605 96 S N 3.334 118.795 115.700 -0.398 0.000 2.378 96 S HA -0.316 4.102 4.470 -0.087 0.000 0.229 96 S C 1.788 176.329 174.600 -0.097 0.000 1.052 96 S CA 1.668 59.809 58.200 -0.099 0.000 1.084 96 S CB -0.406 62.775 63.200 -0.031 0.000 0.950 96 S HN 0.866 nan 8.310 nan 0.000 0.440 97 E N 2.279 122.349 120.200 -0.216 0.000 2.209 97 E HA -0.221 4.077 4.350 -0.087 0.000 0.196 97 E C 1.897 178.311 176.600 -0.311 0.000 0.993 97 E CA 1.004 56.954 56.400 -0.750 0.000 0.819 97 E CB -0.466 28.997 29.700 -0.395 0.000 0.745 97 E HN 0.453 nan 8.360 nan 0.000 0.477 98 R N 1.040 121.529 120.500 -0.018 0.000 2.096 98 R HA -0.000 4.288 4.340 -0.087 0.000 0.235 98 R C 2.500 178.823 176.300 0.038 0.000 1.127 98 R CA 1.463 57.613 56.100 0.083 0.000 0.968 98 R CB -0.748 29.550 30.300 -0.003 0.000 0.861 98 R HN 0.354 nan 8.270 nan 0.000 0.440 99 R N -0.134 120.358 120.500 -0.014 0.000 2.066 99 R HA 0.014 4.302 4.340 -0.087 0.000 0.224 99 R C 2.289 178.637 176.300 0.080 0.000 1.122 99 R CA 1.320 57.442 56.100 0.037 0.000 0.974 99 R CB -0.338 30.001 30.300 0.066 0.000 0.871 99 R HN 0.453 nan 8.270 nan 0.000 0.435 100 W N -0.425 120.922 121.300 0.078 0.000 2.863 100 W HA 0.053 4.661 4.660 -0.087 0.000 0.258 100 W C 0.814 177.380 176.519 0.077 0.000 1.298 100 W CA 0.069 57.449 57.345 0.059 0.000 1.451 100 W CB -0.185 29.301 29.460 0.044 0.000 1.107 100 W HN 0.055 nan 8.180 nan 0.000 0.641 101 Y N 0.040 120.017 120.300 -0.538 0.000 2.576 101 Y HA 0.120 4.618 4.550 -0.088 0.000 0.282 101 Y C 2.032 177.646 175.900 -0.477 0.000 1.139 101 Y CA 0.917 58.623 58.100 -0.656 0.000 1.265 101 Y CB -0.921 36.679 38.460 -1.432 0.000 1.376 101 Y HN -0.246 nan 8.280 nan 0.000 0.511 102 Y N 0.539 120.724 120.300 -0.192 0.000 2.561 102 Y HA 0.218 4.717 4.550 -0.086 0.000 0.291 102 Y C 1.913 177.726 175.900 -0.144 0.000 1.141 102 Y CA 0.943 58.944 58.100 -0.165 0.000 1.303 102 Y CB -0.156 38.261 38.460 -0.071 0.000 1.015 102 Y HN 0.350 nan 8.280 nan 0.000 0.547 103 G N 0.570 109.366 108.800 -0.007 0.000 2.137 103 G HA2 -0.280 3.628 3.960 -0.087 0.000 0.237 103 G HA3 -0.280 3.628 3.960 -0.087 0.000 0.237 103 G C -0.230 174.679 174.900 0.015 0.000 1.002 103 G CA -0.172 44.924 45.100 -0.006 0.000 0.702 103 G HN 0.417 nan 8.290 nan 0.000 0.515 104 E N 2.042 122.260 120.200 0.030 0.000 2.220 104 E HA 0.334 4.632 4.350 -0.087 0.000 0.272 104 E C 1.330 177.937 176.600 0.012 0.000 1.099 104 E CA 0.523 56.930 56.400 0.012 0.000 0.907 104 E CB 0.433 30.134 29.700 0.002 0.000 1.022 104 E HN 0.537 nan 8.360 nan 0.000 0.428 105 T N 0.983 115.541 114.554 0.006 0.000 2.754 105 T HA 0.064 4.362 4.350 -0.087 0.000 0.286 105 T C 1.160 175.862 174.700 0.004 0.000 0.997 105 T CA -0.782 61.324 62.100 0.009 0.000 0.982 105 T CB 0.694 69.566 68.868 0.006 0.000 1.027 105 T HN 0.226 nan 8.240 nan 0.000 0.529 106 N N 0.877 119.581 118.700 0.006 0.000 2.094 106 N HA -0.120 4.568 4.740 -0.087 0.000 0.191 106 N C 1.703 177.210 175.510 -0.004 0.000 1.023 106 N CA 1.497 54.547 53.050 -0.000 0.000 0.857 106 N CB -0.540 37.947 38.487 0.001 0.000 1.013 106 N HN 0.692 nan 8.380 nan 0.000 0.426 107 E N 0.481 120.680 120.200 -0.001 0.000 2.072 107 E HA 0.050 4.348 4.350 -0.087 0.000 0.190 107 E C 2.107 178.699 176.600 -0.012 0.000 0.982 107 E CA 0.326 56.724 56.400 -0.002 0.000 0.803 107 E CB -0.233 29.468 29.700 0.002 0.000 0.755 107 E HN 0.374 nan 8.360 nan 0.000 0.453 108 I N 0.025 120.586 120.570 -0.014 0.000 2.179 108 I HA -0.262 3.856 4.170 -0.087 0.000 0.242 108 I C 2.010 178.107 176.117 -0.034 0.000 1.088 108 I CA 0.786 62.072 61.300 -0.024 0.000 1.357 108 I CB -0.207 37.780 38.000 -0.021 0.000 1.051 108 I HN 0.005 nan 8.210 nan 0.000 0.409 109 V N 1.025 120.921 119.914 -0.029 0.000 2.295 109 V HA -0.316 3.752 4.120 -0.087 0.000 0.246 109 V C 2.743 178.808 176.094 -0.048 0.000 1.049 109 V CA 1.997 64.274 62.300 -0.038 0.000 1.024 109 V CB -1.157 30.649 31.823 -0.028 0.000 0.648 109 V HN 0.505 nan 8.190 nan 0.000 0.447 110 A N 0.159 122.957 122.820 -0.037 0.000 1.892 110 A HA -0.311 3.957 4.320 -0.087 0.000 0.218 110 A C 1.986 179.542 177.584 -0.048 0.000 1.188 110 A CA 2.329 54.342 52.037 -0.040 0.000 0.631 110 A CB -0.776 18.215 19.000 -0.016 0.000 0.822 110 A HN 0.554 nan 8.150 nan 0.000 0.447 111 D N -0.421 119.955 120.400 -0.040 0.000 2.144 111 D HA -0.114 4.474 4.640 -0.087 0.000 0.199 111 D C 1.958 178.220 176.300 -0.063 0.000 0.984 111 D CA 1.380 55.354 54.000 -0.043 0.000 0.834 111 D CB -0.251 40.528 40.800 -0.035 0.000 0.955 111 D HN 0.530 nan 8.370 nan 0.000 0.465 112 K N 0.285 120.640 120.400 -0.074 0.000 2.057 112 K HA -0.049 4.219 4.320 -0.087 0.000 0.206 112 K C 2.197 178.726 176.600 -0.119 0.000 1.050 112 K CA 0.491 56.718 56.287 -0.100 0.000 0.935 112 K CB -0.083 32.356 32.500 -0.102 0.000 0.715 112 K HN -0.008 nan 8.250 nan 0.000 0.439 113 V N 1.546 121.395 119.914 -0.109 0.000 2.287 113 V HA -0.283 3.785 4.120 -0.087 0.000 0.248 113 V C 2.384 178.402 176.094 -0.126 0.000 1.053 113 V CA 2.143 64.366 62.300 -0.129 0.000 1.027 113 V CB -0.689 31.050 31.823 -0.141 0.000 0.646 113 V HN 0.367 nan 8.190 nan 0.000 0.447 114 A N -0.152 122.607 122.820 -0.102 0.000 1.902 114 A HA -0.110 4.158 4.320 -0.087 0.000 0.217 114 A C 2.426 179.970 177.584 -0.067 0.000 1.181 114 A CA 2.109 54.097 52.037 -0.081 0.000 0.623 114 A CB -0.815 18.153 19.000 -0.054 0.000 0.818 114 A HN 0.577 nan 8.150 nan 0.000 0.443 115 A N -0.121 122.655 122.820 -0.072 0.000 1.902 115 A HA 0.140 4.408 4.320 -0.087 0.000 0.217 115 A C 2.514 180.052 177.584 -0.076 0.000 1.181 115 A CA 2.193 54.190 52.037 -0.066 0.000 0.623 115 A CB -1.034 17.918 19.000 -0.079 0.000 0.818 115 A HN 1.064 nan 8.150 nan 0.000 0.443 116 A N -0.639 122.098 122.820 -0.139 0.000 1.902 116 A HA 0.021 4.289 4.320 -0.087 0.000 0.217 116 A C 2.239 179.839 177.584 0.025 0.000 1.181 116 A CA 1.744 53.666 52.037 -0.191 0.000 0.623 116 A CB -0.929 17.865 19.000 -0.343 0.000 0.818 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 V N -0.051 119.847 119.914 -0.027 0.000 2.295 117 V HA -0.266 3.802 4.120 -0.087 0.000 0.246 117 V C 3.054 179.159 176.094 0.019 0.000 1.049 117 V CA 1.978 64.269 62.300 -0.015 0.000 1.024 117 V CB -1.252 30.522 31.823 -0.082 0.000 0.648 117 V HN 0.609 nan 8.190 nan 0.000 0.447 118 A N -0.642 122.183 122.820 0.008 0.000 2.024 118 A HA -0.181 4.087 4.320 -0.087 0.000 0.220 118 A C 2.219 179.836 177.584 0.055 0.000 1.164 118 A CA 2.077 54.126 52.037 0.020 0.000 0.643 118 A CB -0.457 18.548 19.000 0.007 0.000 0.806 118 A HN 0.522 nan 8.150 nan 0.000 0.451 119 S N -1.539 114.228 115.700 0.112 0.000 2.634 119 S HA 0.392 4.810 4.470 -0.087 0.000 0.221 119 S C 1.214 175.941 174.600 0.211 0.000 0.952 119 S CA 0.630 58.941 58.200 0.185 0.000 0.930 119 S CB 0.058 63.417 63.200 0.265 0.000 0.780 119 S HN 1.590 nan 8.310 nan 0.000 0.498 120 G N 1.081 109.959 108.800 0.131 0.000 2.132 120 G HA2 -0.241 3.667 3.960 -0.087 0.000 0.234 120 G HA3 -0.241 3.667 3.960 -0.087 0.000 0.234 120 G C -0.108 174.750 174.900 -0.069 0.000 0.989 120 G CA -0.487 44.619 45.100 0.009 0.000 0.676 120 G HN 0.412 nan 8.290 nan 0.000 0.522 121 F N 0.496 120.393 119.950 -0.088 0.000 2.371 121 F HA 0.706 5.180 4.527 -0.090 0.000 0.329 121 F C 1.114 176.753 175.800 -0.268 0.000 1.107 121 F CA -0.792 57.126 58.000 -0.136 0.000 1.137 121 F CB 0.902 39.849 39.000 -0.089 0.000 1.214 121 F HN -0.078 nan 8.300 nan 0.000 0.536 122 M N 2.937 122.336 119.600 -0.335 0.000 2.180 122 M HA 0.276 4.704 4.480 -0.087 0.000 0.358 122 M C -0.825 175.239 176.300 -0.394 0.000 1.233 122 M CA -0.365 54.531 55.300 -0.673 0.000 1.114 122 M CB 1.001 32.502 32.600 -1.831 0.000 1.594 122 M HN 0.146 nan 8.290 nan 0.000 0.467 123 V N 5.650 125.403 119.914 -0.268 0.000 2.417 123 V HA 0.437 4.506 4.120 -0.087 0.000 0.291 123 V C 0.141 176.204 176.094 -0.051 0.000 1.024 123 V CA -0.624 61.612 62.300 -0.107 0.000 0.861 123 V CB 1.795 33.546 31.823 -0.120 0.000 0.985 123 V HN 0.664 nan 8.190 nan 0.000 0.436 124 I N 4.742 125.357 120.570 0.076 0.000 2.281 124 I HA 0.494 4.612 4.170 -0.087 0.000 0.293 124 I C 0.616 176.769 176.117 0.059 0.000 1.085 124 I CA -0.065 61.304 61.300 0.115 0.000 1.257 124 I CB 1.057 39.185 38.000 0.212 0.000 1.430 124 I HN 0.681 nan 8.210 nan 0.000 0.489 125 A N 6.543 129.374 122.820 0.019 0.000 2.260 125 A HA 0.522 4.790 4.320 -0.087 0.000 0.314 125 A C -0.339 177.259 177.584 0.023 0.000 1.257 125 A CA -0.394 51.641 52.037 -0.003 0.000 0.871 125 A CB 0.394 19.357 19.000 -0.060 0.000 1.166 125 A HN 0.770 nan 8.150 nan 0.000 0.522 126 C N 3.483 122.800 119.300 0.029 0.000 2.388 126 C HA 0.714 5.122 4.460 -0.087 0.000 0.362 126 C C 0.472 175.460 174.990 -0.003 0.000 1.266 126 C CA -0.454 58.575 59.018 0.019 0.000 2.028 126 C CB -0.817 26.938 27.740 0.024 0.000 2.440 126 C HN 0.745 nan 8.230 nan 0.000 0.547 127 I N 0.578 121.150 120.570 0.003 0.000 3.042 127 I HA 1.031 5.149 4.170 -0.087 0.000 0.310 127 I C -0.121 176.003 176.117 0.013 0.000 1.117 127 I CA -0.531 60.783 61.300 0.023 0.000 1.003 127 I CB 2.310 40.341 38.000 0.052 0.000 1.228 127 I HN 0.801 nan 8.210 nan 0.000 0.443 128 G N 2.376 111.203 108.800 0.047 0.000 2.384 128 G HA2 0.344 4.252 3.960 -0.087 0.000 0.300 128 G HA3 0.344 4.252 3.960 -0.087 0.000 0.300 128 G C -1.954 173.009 174.900 0.105 0.000 1.582 128 G CA -0.661 44.450 45.100 0.018 0.000 0.875 128 G HN 0.989 nan 8.290 nan 0.000 0.628 129 E N -0.039 120.293 120.200 0.219 0.000 2.222 129 E HA 0.699 4.998 4.350 -0.087 0.000 0.267 129 E C 0.397 177.143 176.600 0.242 0.000 0.963 129 E CA -0.248 56.283 56.400 0.218 0.000 0.837 129 E CB 1.537 31.376 29.700 0.231 0.000 1.183 129 E HN 0.772 nan 8.360 nan 0.000 0.403 130 T N -0.560 114.092 114.554 0.163 0.000 2.788 130 T HA 0.128 4.426 4.350 -0.087 0.000 0.280 130 T C 1.359 176.178 174.700 0.199 0.000 0.984 130 T CA -0.538 61.643 62.100 0.134 0.000 0.972 130 T CB 0.682 69.579 68.868 0.049 0.000 1.039 130 T HN 0.442 nan 8.240 nan 0.000 0.530 131 L N 0.735 122.064 121.223 0.178 0.000 1.990 131 L HA -0.131 4.157 4.340 -0.087 0.000 0.213 131 L C 2.760 179.667 176.870 0.061 0.000 1.072 131 L CA 1.870 56.811 54.840 0.169 0.000 0.755 131 L CB -1.073 41.055 42.059 0.115 0.000 0.889 131 L HN 0.657 nan 8.230 nan 0.000 0.432 132 Q N -0.213 119.607 119.800 0.033 0.000 2.124 132 Q HA -0.230 4.058 4.340 -0.087 0.000 0.202 132 Q C 2.182 178.186 176.000 0.007 0.000 0.977 132 Q CA 1.993 57.802 55.803 0.010 0.000 0.850 132 Q CB -0.264 28.477 28.738 0.005 0.000 0.901 132 Q HN 0.700 nan 8.270 nan 0.000 0.429 133 E N 0.203 120.418 120.200 0.026 0.000 2.072 133 E HA -0.178 4.120 4.350 -0.087 0.000 0.190 133 E C 2.050 178.644 176.600 -0.010 0.000 0.982 133 E CA 0.957 57.370 56.400 0.022 0.000 0.803 133 E CB -0.057 29.674 29.700 0.052 0.000 0.755 133 E HN 0.121 nan 8.360 nan 0.000 0.453 134 R N 1.738 122.217 120.500 -0.035 0.000 2.066 134 R HA -0.140 4.148 4.340 -0.087 0.000 0.232 134 R C 1.765 177.973 176.300 -0.154 0.000 1.131 134 R CA 1.769 57.771 56.100 -0.164 0.000 0.955 134 R CB -0.189 29.854 30.300 -0.430 0.000 0.851 134 R HN 0.108 nan 8.270 nan 0.000 0.432 135 E N 0.134 120.269 120.200 -0.107 0.000 2.110 135 E HA -0.129 4.169 4.350 -0.087 0.000 0.193 135 E C 1.441 178.005 176.600 -0.059 0.000 0.988 135 E CA 1.545 57.894 56.400 -0.084 0.000 0.804 135 E CB -0.040 29.631 29.700 -0.049 0.000 0.745 135 E HN 0.564 nan 8.360 nan 0.000 0.458 136 S N -0.683 114.992 115.700 -0.042 0.000 2.650 136 S HA 0.178 4.596 4.470 -0.087 0.000 0.219 136 S C 1.386 175.968 174.600 -0.030 0.000 0.960 136 S CA 0.285 58.468 58.200 -0.028 0.000 0.925 136 S CB 0.381 63.571 63.200 -0.015 0.000 0.775 136 S HN 0.354 nan 8.310 nan 0.000 0.525 137 G N 1.795 110.568 108.800 -0.045 0.000 2.147 137 G HA2 -0.277 3.631 3.960 -0.087 0.000 0.244 137 G HA3 -0.277 3.631 3.960 -0.087 0.000 0.244 137 G C 0.499 175.383 174.900 -0.027 0.000 1.005 137 G CA 0.218 45.293 45.100 -0.042 0.000 0.713 137 G HN 0.588 nan 8.290 nan 0.000 0.515 138 R N -0.339 120.150 120.500 -0.019 0.000 2.552 138 R HA 0.239 4.528 4.340 -0.087 0.000 0.314 138 R C 2.029 178.336 176.300 0.012 0.000 1.041 138 R CA 0.446 56.545 56.100 -0.001 0.000 1.076 138 R CB 0.030 30.333 30.300 0.006 0.000 1.290 138 R HN 0.290 nan 8.270 nan 0.000 0.563 139 T N 1.322 115.879 114.554 0.004 0.000 2.635 139 T HA -0.253 4.045 4.350 -0.087 0.000 0.267 139 T C 2.058 176.781 174.700 0.039 0.000 1.040 139 T CA 1.970 64.094 62.100 0.041 0.000 1.156 139 T CB -0.079 68.802 68.868 0.021 0.000 0.863 139 T HN 0.431 nan 8.240 nan 0.000 0.430 140 A N 0.650 123.477 122.820 0.012 0.000 1.858 140 A HA -0.055 4.213 4.320 -0.087 0.000 0.216 140 A C 2.592 180.175 177.584 -0.001 0.000 1.190 140 A CA 1.714 53.754 52.037 0.004 0.000 0.617 140 A CB -1.257 17.748 19.000 0.008 0.000 0.827 140 A HN 0.339 nan 8.150 nan 0.000 0.443 141 V N -0.238 119.680 119.914 0.007 0.000 2.407 141 V HA -0.193 3.875 4.120 -0.087 0.000 0.248 141 V C 2.450 178.542 176.094 -0.003 0.000 1.055 141 V CA 2.335 64.638 62.300 0.005 0.000 1.049 141 V CB -0.379 31.453 31.823 0.015 0.000 0.662 141 V HN 0.330 nan 8.190 nan 0.000 0.455 142 V N -0.370 119.551 119.914 0.012 0.000 2.261 142 V HA -0.205 3.863 4.120 -0.087 0.000 0.246 142 V C 2.467 178.565 176.094 0.006 0.000 1.047 142 V CA 2.225 64.537 62.300 0.021 0.000 1.015 142 V CB -0.512 31.341 31.823 0.050 0.000 0.642 142 V HN 0.435 nan 8.190 nan 0.000 0.446 143 V N -0.249 119.678 119.914 0.022 0.000 2.295 143 V HA -0.238 3.830 4.120 -0.087 0.000 0.246 143 V C 2.291 178.316 176.094 -0.116 0.000 1.049 143 V CA 1.936 64.245 62.300 0.014 0.000 1.024 143 V CB -0.523 31.349 31.823 0.082 0.000 0.648 143 V HN 0.432 nan 8.190 nan 0.000 0.447 144 L N -0.478 120.637 121.223 -0.180 0.000 2.093 144 L HA -0.134 4.154 4.340 -0.087 0.000 0.208 144 L C 2.599 179.229 176.870 -0.400 0.000 1.085 144 L CA 1.680 56.264 54.840 -0.427 0.000 0.755 144 L CB -0.941 40.906 42.059 -0.354 0.000 0.904 144 L HN 0.356 nan 8.230 nan 0.000 0.435 145 T N -0.836 113.612 114.554 -0.176 0.000 2.788 145 T HA -0.220 4.078 4.350 -0.087 0.000 0.268 145 T C 1.899 176.536 174.700 -0.105 0.000 1.044 145 T CA 1.230 63.269 62.100 -0.102 0.000 1.139 145 T CB -0.109 68.739 68.868 -0.033 0.000 0.867 145 T HN 0.379 nan 8.240 nan 0.000 0.454 146 Q N 0.101 119.839 119.800 -0.103 0.000 2.050 146 Q HA 0.044 4.332 4.340 -0.087 0.000 0.202 146 Q C 2.329 178.264 176.000 -0.108 0.000 0.980 146 Q CA 1.178 56.937 55.803 -0.073 0.000 0.840 146 Q CB -0.226 28.489 28.738 -0.038 0.000 0.898 146 Q HN 0.480 nan 8.270 nan 0.000 0.424 147 I N 0.073 120.516 120.570 -0.211 0.000 2.546 147 I HA -0.163 3.955 4.170 -0.087 0.000 0.255 147 I C 1.980 177.946 176.117 -0.253 0.000 1.163 147 I CA 0.565 61.728 61.300 -0.228 0.000 1.457 147 I CB -0.034 37.774 38.000 -0.320 0.000 1.092 147 I HN 0.142 nan 8.210 nan 0.000 0.434 148 A N 0.747 123.338 122.820 -0.382 0.000 1.933 148 A HA -0.149 4.119 4.320 -0.087 0.000 0.218 148 A C 2.454 180.103 177.584 0.108 0.000 1.175 148 A CA 1.611 53.636 52.037 -0.021 0.000 0.628 148 A CB -0.817 18.228 19.000 0.074 0.000 0.814 148 A HN 0.529 nan 8.150 nan 0.000 0.444 149 A N -0.033 122.803 122.820 0.026 0.000 1.902 149 A HA -0.063 4.205 4.320 -0.087 0.000 0.217 149 A C 2.110 179.723 177.584 0.049 0.000 1.181 149 A CA 1.481 53.542 52.037 0.040 0.000 0.623 149 A CB -0.558 18.447 19.000 0.009 0.000 0.818 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 I N -0.283 120.306 120.570 0.033 0.000 2.179 150 I HA -0.265 3.853 4.170 -0.087 0.000 0.242 150 I C 2.974 179.144 176.117 0.089 0.000 1.088 150 I CA 1.058 62.365 61.300 0.013 0.000 1.357 150 I CB -0.351 37.624 38.000 -0.042 0.000 1.051 150 I HN 0.350 nan 8.210 nan 0.000 0.409 151 A N 0.657 123.646 122.820 0.280 0.000 1.940 151 A HA -0.276 3.992 4.320 -0.087 0.000 0.219 151 A C 2.363 180.134 177.584 0.313 0.000 1.176 151 A CA 1.918 54.258 52.037 0.506 0.000 0.631 151 A CB -0.579 18.905 19.000 0.806 0.000 0.814 151 A HN 0.382 nan 8.150 nan 0.000 0.446 152 K N -0.376 120.157 120.400 0.222 0.000 2.152 152 K HA -0.150 4.118 4.320 -0.087 0.000 0.206 152 K C 1.126 177.789 176.600 0.105 0.000 1.048 152 K CA 1.421 57.800 56.287 0.152 0.000 0.933 152 K CB -0.008 32.562 32.500 0.117 0.000 0.721 152 K HN 0.253 nan 8.250 nan 0.000 0.447 153 K N 0.330 120.778 120.400 0.080 0.000 2.404 153 K HA 0.165 4.433 4.320 -0.087 0.000 0.194 153 K C 0.271 176.888 176.600 0.029 0.000 1.023 153 K CA 0.184 56.494 56.287 0.038 0.000 1.094 153 K CB 0.402 32.906 32.500 0.006 0.000 0.841 153 K HN 0.181 nan 8.250 nan 0.000 0.523 154 L N 1.530 122.792 121.223 0.066 0.000 2.322 154 L HA 0.373 4.661 4.340 -0.087 0.000 0.269 154 L C 0.154 177.111 176.870 0.144 0.000 1.012 154 L CA -1.050 53.820 54.840 0.050 0.000 0.815 154 L CB 1.578 43.593 42.059 -0.073 0.000 1.295 154 L HN -0.064 nan 8.230 nan 0.000 0.438 155 K N 0.147 120.621 120.400 0.124 0.000 2.185 155 K HA 0.379 4.647 4.320 -0.087 0.000 0.240 155 K C 0.297 177.049 176.600 0.252 0.000 0.983 155 K CA -0.955 55.425 56.287 0.155 0.000 0.873 155 K CB 2.128 34.682 32.500 0.090 0.000 1.118 155 K HN 0.423 nan 8.250 nan 0.000 0.441 156 K N 0.815 121.345 120.400 0.217 0.000 2.059 156 K HA -0.259 4.009 4.320 -0.087 0.000 0.212 156 K C 1.897 178.665 176.600 0.280 0.000 1.050 156 K CA 2.064 58.496 56.287 0.241 0.000 0.927 156 K CB -0.531 32.019 32.500 0.083 0.000 0.714 156 K HN 0.732 nan 8.250 nan 0.000 0.447 157 A N 1.240 124.158 122.820 0.164 0.000 2.076 157 A HA -0.180 4.088 4.320 -0.087 0.000 0.220 157 A C 1.455 179.113 177.584 0.123 0.000 1.160 157 A CA 1.944 54.054 52.037 0.121 0.000 0.653 157 A CB -0.436 18.606 19.000 0.070 0.000 0.801 157 A HN 0.443 nan 8.150 nan 0.000 0.455 158 D N -1.364 119.109 120.400 0.122 0.000 2.264 158 D HA -0.128 4.460 4.640 -0.087 0.000 0.208 158 D C 1.264 177.535 176.300 -0.047 0.000 0.966 158 D CA 0.674 54.673 54.000 -0.002 0.000 0.864 158 D CB -0.328 40.420 40.800 -0.087 0.000 0.933 158 D HN 0.755 nan 8.370 nan 0.000 0.499 159 W N 1.688 122.994 121.300 0.010 0.000 2.525 159 W HA 0.063 4.746 4.660 0.039 0.000 0.259 159 W C 2.365 178.885 176.519 0.002 0.000 1.253 159 W CA 0.639 57.993 57.345 0.015 0.000 1.262 159 W CB -0.345 29.134 29.460 0.031 0.000 1.122 159 W HN -0.068 nan 8.180 nan 0.000 0.607 160 A N 0.150 123.066 122.820 0.160 0.000 2.070 160 A HA -0.146 4.122 4.320 -0.087 0.000 0.220 160 A C 1.842 179.425 177.584 -0.002 0.000 1.159 160 A CA 1.287 53.372 52.037 0.080 0.000 0.656 160 A CB -0.253 18.781 19.000 0.056 0.000 0.800 160 A HN 0.029 nan 8.150 nan 0.000 0.453 161 K N -0.656 119.709 120.400 -0.058 0.000 2.373 161 K HA 0.321 4.589 4.320 -0.087 0.000 0.202 161 K C -0.394 176.086 176.600 -0.200 0.000 1.025 161 K CA 0.097 56.292 56.287 -0.153 0.000 1.115 161 K CB 0.476 32.890 32.500 -0.144 0.000 0.858 161 K HN 0.254 nan 8.250 nan 0.000 0.525 162 V N 1.522 121.348 119.914 -0.148 0.000 2.513 162 V HA 0.378 4.446 4.120 -0.087 0.000 0.299 162 V C -0.285 175.792 176.094 -0.028 0.000 1.035 162 V CA -0.911 61.285 62.300 -0.173 0.000 0.889 162 V CB 2.295 33.875 31.823 -0.404 0.000 0.988 162 V HN -0.219 nan 8.190 nan 0.000 0.440 163 V N 5.420 125.326 119.914 -0.013 0.000 2.588 163 V HA 0.508 4.576 4.120 -0.087 0.000 0.304 163 V C -0.518 175.625 176.094 0.082 0.000 1.042 163 V CA -0.592 61.760 62.300 0.086 0.000 0.877 163 V CB 2.066 33.977 31.823 0.148 0.000 0.996 163 V HN 0.577 nan 8.190 nan 0.000 0.425 164 I N 3.675 124.311 120.570 0.111 0.000 2.359 164 I HA 0.620 4.738 4.170 -0.087 0.000 0.294 164 I C 0.480 176.644 176.117 0.078 0.000 0.987 164 I CA -0.265 61.089 61.300 0.090 0.000 1.225 164 I CB 1.607 39.676 38.000 0.115 0.000 1.366 164 I HN 0.722 nan 8.210 nan 0.000 0.466 165 A N 7.015 129.878 122.820 0.072 0.000 2.258 165 A HA 0.397 4.665 4.320 -0.087 0.000 0.316 165 A C -1.041 176.573 177.584 0.051 0.000 1.279 165 A CA -0.481 51.597 52.037 0.069 0.000 0.876 165 A CB 0.380 19.431 19.000 0.085 0.000 1.170 165 A HN 0.573 nan 8.150 nan 0.000 0.520 166 Y N 2.024 122.276 120.300 -0.080 0.000 2.404 166 Y HA 0.399 4.894 4.550 -0.091 0.000 0.344 166 Y C 0.100 175.965 175.900 -0.059 0.000 0.995 166 Y CA -0.164 57.903 58.100 -0.054 0.000 1.201 166 Y CB 0.702 39.119 38.460 -0.072 0.000 1.151 166 Y HN 0.682 nan 8.280 nan 0.000 0.517 167 E N 9.144 128.894 120.200 -0.749 0.000 2.102 167 E HA 0.239 4.537 4.350 -0.087 0.000 0.263 167 E C -2.540 173.524 176.600 -0.894 0.000 0.894 167 E CA -2.526 53.446 56.400 -0.713 0.000 0.746 167 E CB 1.065 30.494 29.700 -0.452 0.000 1.129 167 E HN 0.453 nan 8.360 nan 0.000 0.416 168 P HA -0.010 nan 4.420 nan 0.000 0.256 168 P C 0.943 177.737 177.300 -0.844 0.000 1.688 168 P CA 0.092 62.633 63.100 -0.931 0.000 1.162 168 P CB 0.495 31.566 31.700 -1.049 0.000 1.870 169 V N 3.292 122.953 119.914 -0.422 0.000 2.392 169 V HA -0.207 3.861 4.120 -0.087 0.000 0.249 169 V C 2.335 178.293 176.094 -0.226 0.000 1.059 169 V CA 1.907 64.060 62.300 -0.245 0.000 1.051 169 V CB -1.453 30.329 31.823 -0.068 0.000 0.658 169 V HN 0.589 nan 8.190 nan 0.000 0.455 170 W N 0.855 122.123 121.300 -0.054 0.000 2.480 170 W HA -0.014 4.592 4.660 -0.090 0.000 0.257 170 W C 1.679 178.188 176.519 -0.016 0.000 1.235 170 W CA 0.883 58.210 57.345 -0.030 0.000 1.218 170 W CB -0.723 28.744 29.460 0.012 0.000 1.131 170 W HN 0.337 nan 8.180 nan 0.000 0.606 171 A N 0.356 122.841 122.820 -0.559 0.000 2.348 171 A HA 0.327 4.595 4.320 -0.087 0.000 0.224 171 A C 0.188 177.631 177.584 -0.234 0.000 1.227 171 A CA -0.111 51.653 52.037 -0.456 0.000 0.885 171 A CB -0.290 18.139 19.000 -0.952 0.000 0.933 171 A HN 0.056 nan 8.150 nan 0.000 0.506 172 I N 0.552 120.995 120.570 -0.211 0.000 2.297 172 I HA 0.485 4.603 4.170 -0.087 0.000 0.291 172 I C 1.288 177.344 176.117 -0.102 0.000 1.033 172 I CA 0.237 61.452 61.300 -0.143 0.000 1.253 172 I CB 0.739 38.656 38.000 -0.138 0.000 1.396 172 I HN 0.358 nan 8.210 nan 0.000 0.476 173 G N 3.801 112.559 108.800 -0.070 0.000 2.283 173 G HA2 -0.324 3.584 3.960 -0.087 0.000 0.280 173 G HA3 -0.324 3.584 3.960 -0.087 0.000 0.280 173 G C 0.732 175.600 174.900 -0.054 0.000 1.029 173 G CA 0.862 45.927 45.100 -0.059 0.000 0.840 173 G HN 0.709 nan 8.290 nan 0.000 0.505 174 T N -4.111 110.426 114.554 -0.029 0.000 2.959 174 T HA 0.472 4.770 4.350 -0.087 0.000 0.254 174 T C 2.026 176.742 174.700 0.027 0.000 1.003 174 T CA 1.276 63.375 62.100 -0.000 0.000 0.950 174 T CB 0.775 69.665 68.868 0.038 0.000 1.090 174 T HN 2.071 nan 8.240 nan 0.000 0.503 175 G N 2.136 110.954 108.800 0.030 0.000 2.165 175 G HA2 -0.129 3.779 3.960 -0.087 0.000 0.226 175 G HA3 -0.129 3.779 3.960 -0.087 0.000 0.226 175 G C -0.343 174.604 174.900 0.078 0.000 1.035 175 G CA -0.250 44.875 45.100 0.041 0.000 0.744 175 G HN 0.613 nan 8.290 nan 0.000 0.501 176 K N -0.372 120.097 120.400 0.116 0.000 2.385 176 K HA 0.821 5.089 4.320 -0.087 0.000 0.248 176 K C -0.227 176.494 176.600 0.201 0.000 0.955 176 K CA -0.870 55.542 56.287 0.208 0.000 0.816 176 K CB 2.800 35.523 32.500 0.373 0.000 1.250 176 K HN 0.213 nan 8.250 nan 0.000 0.434 177 V N 0.350 120.412 119.914 0.247 0.000 2.919 177 V HA 0.654 4.722 4.120 -0.087 0.000 0.316 177 V C -0.474 175.810 176.094 0.317 0.000 1.077 177 V CA -1.182 61.233 62.300 0.191 0.000 0.977 177 V CB 1.899 33.797 31.823 0.125 0.000 1.039 177 V HN 0.869 nan 8.190 nan 0.000 0.441 178 A N 1.799 124.756 122.820 0.227 0.000 2.322 178 A HA 0.645 4.913 4.320 -0.087 0.000 0.327 178 A C 0.358 178.036 177.584 0.158 0.000 1.394 178 A CA -0.306 51.922 52.037 0.317 0.000 0.921 178 A CB 0.183 19.342 19.000 0.266 0.000 1.153 178 A HN 0.993 nan 8.150 nan 0.000 0.523 179 T N 0.745 115.397 114.554 0.164 0.000 2.898 179 T HA 0.353 4.651 4.350 -0.087 0.000 0.301 179 T C -1.687 173.022 174.700 0.014 0.000 1.049 179 T CA -1.239 60.902 62.100 0.069 0.000 1.095 179 T CB 0.733 69.640 68.868 0.065 0.000 0.976 179 T HN 0.236 nan 8.240 nan 0.000 0.539 180 P HA -0.134 nan 4.420 nan 0.000 0.216 180 P C 1.533 178.804 177.300 -0.049 0.000 1.150 180 P CA 1.107 64.170 63.100 -0.063 0.000 0.843 180 P CB 0.032 31.707 31.700 -0.041 0.000 0.787 181 Q N -0.582 119.210 119.800 -0.014 0.000 2.084 181 Q HA -0.164 4.124 4.340 -0.087 0.000 0.202 181 Q C 2.310 178.317 176.000 0.012 0.000 0.978 181 Q CA 1.605 57.404 55.803 -0.007 0.000 0.844 181 Q CB -0.935 27.804 28.738 0.001 0.000 0.898 181 Q HN 0.411 nan 8.270 nan 0.000 0.426 182 Q N -0.402 119.430 119.800 0.054 0.000 2.046 182 Q HA -0.065 4.223 4.340 -0.087 0.000 0.200 182 Q C 2.092 178.187 176.000 0.157 0.000 0.975 182 Q CA 1.289 57.162 55.803 0.117 0.000 0.836 182 Q CB -0.257 28.612 28.738 0.218 0.000 0.896 182 Q HN 0.431 nan 8.270 nan 0.000 0.428 183 A N 0.868 123.756 122.820 0.115 0.000 1.902 183 A HA -0.278 3.990 4.320 -0.087 0.000 0.217 183 A C 2.056 179.612 177.584 -0.046 0.000 1.181 183 A CA 1.775 53.859 52.037 0.079 0.000 0.623 183 A CB -0.596 18.250 19.000 -0.256 0.000 0.818 183 A HN 0.301 nan 8.150 nan 0.000 0.443 184 Q N 0.214 119.954 119.800 -0.100 0.000 2.084 184 Q HA -0.196 4.092 4.340 -0.087 0.000 0.202 184 Q C 1.897 177.887 176.000 -0.018 0.000 0.978 184 Q CA 2.332 58.079 55.803 -0.092 0.000 0.844 184 Q CB -0.433 28.255 28.738 -0.083 0.000 0.898 184 Q HN 0.745 nan 8.270 nan 0.000 0.426 185 E N -0.819 119.376 120.200 -0.008 0.000 2.058 185 E HA -0.229 4.069 4.350 -0.087 0.000 0.194 185 E C 1.760 178.343 176.600 -0.029 0.000 0.997 185 E CA 1.193 57.587 56.400 -0.010 0.000 0.801 185 E CB -0.284 29.411 29.700 -0.008 0.000 0.746 185 E HN 0.486 nan 8.360 nan 0.000 0.450 186 A N 0.781 123.563 122.820 -0.063 0.000 1.858 186 A HA -0.209 4.059 4.320 -0.087 0.000 0.216 186 A C 1.956 179.428 177.584 -0.185 0.000 1.190 186 A CA 1.671 53.543 52.037 -0.274 0.000 0.617 186 A CB -1.005 17.523 19.000 -0.787 0.000 0.827 186 A HN 0.429 nan 8.150 nan 0.000 0.443 187 H N -0.807 118.143 119.070 -0.201 0.000 2.387 187 H HA -0.090 4.418 4.556 -0.081 0.000 0.299 187 H C 2.516 177.818 175.328 -0.045 0.000 1.090 187 H CA 1.017 57.017 56.048 -0.080 0.000 1.332 187 H CB -0.011 29.743 29.762 -0.012 0.000 1.386 187 H HN 0.571 nan 8.280 nan 0.000 0.516 188 A N 1.510 124.379 122.820 0.082 0.000 1.930 188 A HA -0.128 4.141 4.320 -0.087 0.000 0.217 188 A C 2.492 180.097 177.584 0.036 0.000 1.175 188 A CA 1.383 53.446 52.037 0.044 0.000 0.627 188 A CB -0.627 18.385 19.000 0.020 0.000 0.815 188 A HN 0.408 nan 8.150 nan 0.000 0.443 189 L N -1.825 119.408 121.223 0.016 0.000 2.109 189 L HA 0.036 4.324 4.340 -0.087 0.000 0.207 189 L C 2.146 179.057 176.870 0.069 0.000 1.086 189 L CA 1.552 56.411 54.840 0.033 0.000 0.760 189 L CB -0.698 41.365 42.059 0.006 0.000 0.910 189 L HN 0.244 nan 8.230 nan 0.000 0.437 190 I N -0.023 120.562 120.570 0.026 0.000 2.179 190 I HA -0.243 3.875 4.170 -0.087 0.000 0.242 190 I C 3.021 179.221 176.117 0.138 0.000 1.088 190 I CA 1.656 62.992 61.300 0.060 0.000 1.357 190 I CB -0.363 37.632 38.000 -0.008 0.000 1.051 190 I HN 0.297 nan 8.210 nan 0.000 0.409 191 R N 0.287 120.841 120.500 0.090 0.000 2.096 191 R HA -0.181 4.107 4.340 -0.087 0.000 0.235 191 R C 2.539 178.882 176.300 0.071 0.000 1.127 191 R CA 1.692 57.841 56.100 0.080 0.000 0.968 191 R CB -0.210 30.123 30.300 0.056 0.000 0.861 191 R HN 0.265 nan 8.270 nan 0.000 0.440 192 S N -0.434 115.311 115.700 0.075 0.000 2.382 192 S HA -0.200 4.218 4.470 -0.087 0.000 0.228 192 S C 1.580 176.223 174.600 0.072 0.000 1.027 192 S CA 1.310 59.541 58.200 0.051 0.000 0.991 192 S CB -0.355 62.874 63.200 0.049 0.000 0.823 192 S HN 0.625 nan 8.310 nan 0.000 0.469 193 W N 1.480 122.753 121.300 -0.045 0.000 2.381 193 W HA -0.072 4.510 4.660 -0.130 0.000 0.301 193 W C 1.971 178.434 176.519 -0.093 0.000 1.205 193 W CA 1.378 58.694 57.345 -0.049 0.000 1.285 193 W CB -0.454 28.992 29.460 -0.022 0.000 1.133 193 W HN 0.095 nan 8.180 nan 0.000 0.521 194 V N 0.121 120.186 119.914 0.252 0.000 2.332 194 V HA -0.346 3.722 4.120 -0.087 0.000 0.248 194 V C 2.462 178.386 176.094 -0.282 0.000 1.055 194 V CA 2.187 64.441 62.300 -0.075 0.000 1.038 194 V CB -1.422 30.372 31.823 -0.049 0.000 0.651 194 V HN 0.333 nan 8.190 nan 0.000 0.450 195 S N -0.340 115.261 115.700 -0.165 0.000 2.359 195 S HA -0.210 4.209 4.470 -0.087 0.000 0.224 195 S C 2.232 176.694 174.600 -0.230 0.000 1.035 195 S CA 2.186 60.285 58.200 -0.170 0.000 1.018 195 S CB -0.276 62.866 63.200 -0.096 0.000 0.876 195 S HN 0.651 nan 8.310 nan 0.000 0.448 196 S N 1.016 116.556 115.700 -0.267 0.000 2.355 196 S HA 0.036 4.455 4.470 -0.087 0.000 0.222 196 S C 1.891 176.246 174.600 -0.408 0.000 1.031 196 S CA 0.907 58.929 58.200 -0.296 0.000 0.993 196 S CB -0.181 62.849 63.200 -0.283 0.000 0.859 196 S HN 0.416 nan 8.310 nan 0.000 0.453 197 K N 0.451 120.447 120.400 -0.674 0.000 2.284 197 K HA 0.285 4.554 4.320 -0.087 0.000 0.198 197 K C 1.509 177.775 176.600 -0.557 0.000 1.048 197 K CA 0.473 56.308 56.287 -0.754 0.000 0.987 197 K CB -0.042 31.580 32.500 -1.464 0.000 0.800 197 K HN 0.346 nan 8.250 nan 0.000 0.486 198 I N -0.981 119.255 120.570 -0.556 0.000 3.565 198 I HA 0.209 4.327 4.170 -0.087 0.000 0.287 198 I C 0.812 176.726 176.117 -0.339 0.000 1.193 198 I CA 0.455 61.468 61.300 -0.477 0.000 1.402 198 I CB -0.222 37.313 38.000 -0.775 0.000 1.284 198 I HN 0.093 nan 8.210 nan 0.000 0.454 199 G N 0.315 108.932 108.800 -0.306 0.000 2.307 199 G HA2 0.267 4.176 3.960 -0.087 0.000 0.348 199 G HA3 0.267 4.176 3.960 -0.087 0.000 0.348 199 G C 0.254 175.052 174.900 -0.171 0.000 1.603 199 G CA -0.206 44.773 45.100 -0.203 0.000 0.961 199 G HN 0.169 nan 8.290 nan 0.000 0.686 200 A N 0.495 123.243 122.820 -0.120 0.000 2.014 200 A HA 0.127 4.395 4.320 -0.087 0.000 0.218 200 A C 2.111 179.656 177.584 -0.065 0.000 1.163 200 A CA 2.387 54.372 52.037 -0.087 0.000 0.652 200 A CB -0.408 18.552 19.000 -0.067 0.000 0.808 200 A HN 1.059 nan 8.150 nan 0.000 0.449 201 D N 0.308 120.670 120.400 -0.062 0.000 2.097 201 D HA -0.134 4.454 4.640 -0.087 0.000 0.195 201 D C 1.762 178.042 176.300 -0.034 0.000 0.989 201 D CA 1.635 55.612 54.000 -0.038 0.000 0.827 201 D CB -1.143 39.639 40.800 -0.030 0.000 0.966 201 D HN 0.205 nan 8.370 nan 0.000 0.456 202 V N 1.459 121.331 119.914 -0.069 0.000 2.295 202 V HA -0.207 3.861 4.120 -0.087 0.000 0.246 202 V C 2.860 178.925 176.094 -0.048 0.000 1.049 202 V CA 2.029 64.289 62.300 -0.067 0.000 1.024 202 V CB -1.047 30.652 31.823 -0.207 0.000 0.648 202 V HN 0.409 nan 8.190 nan 0.000 0.447 203 A N 0.399 123.166 122.820 -0.088 0.000 1.972 203 A HA -0.096 4.172 4.320 -0.087 0.000 0.219 203 A C 2.387 179.971 177.584 0.001 0.000 1.169 203 A CA 1.882 53.892 52.037 -0.046 0.000 0.635 203 A CB -1.112 17.850 19.000 -0.064 0.000 0.810 203 A HN 0.549 nan 8.150 nan 0.000 0.446 204 G N -0.748 108.049 108.800 -0.004 0.000 2.422 204 G HA2 -0.126 3.782 3.960 -0.087 0.000 0.218 204 G HA3 -0.126 3.782 3.960 -0.087 0.000 0.218 204 G C 1.306 176.227 174.900 0.035 0.000 1.140 204 G CA 0.917 46.024 45.100 0.012 0.000 0.775 204 G HN 0.490 nan 8.290 nan 0.000 0.545 205 E N -0.482 119.745 120.200 0.046 0.000 2.400 205 E HA 0.109 4.407 4.350 -0.087 0.000 0.195 205 E C 0.657 177.316 176.600 0.098 0.000 1.012 205 E CA -0.477 55.964 56.400 0.069 0.000 0.875 205 E CB 0.026 29.768 29.700 0.071 0.000 0.859 205 E HN 0.337 nan 8.360 nan 0.000 0.498 206 L N 2.373 123.660 121.223 0.107 0.000 2.462 206 L HA 0.075 4.363 4.340 -0.087 0.000 0.272 206 L C -0.181 176.770 176.870 0.135 0.000 1.166 206 L CA 0.007 54.938 54.840 0.152 0.000 0.880 206 L CB 0.320 42.484 42.059 0.174 0.000 1.142 206 L HN -0.291 nan 8.230 nan 0.000 0.473 207 R N 5.676 126.265 120.500 0.147 0.000 2.267 207 R HA 0.468 4.757 4.340 -0.087 0.000 0.319 207 R C -0.755 175.626 176.300 0.135 0.000 1.067 207 R CA 0.192 56.378 56.100 0.143 0.000 0.936 207 R CB 0.254 30.652 30.300 0.163 0.000 1.006 207 R HN 0.623 nan 8.270 nan 0.000 0.452 208 I N 5.366 126.007 120.570 0.118 0.000 2.354 208 I HA 0.264 4.382 4.170 -0.087 0.000 0.286 208 I C -0.382 175.805 176.117 0.117 0.000 1.007 208 I CA -0.526 60.807 61.300 0.054 0.000 1.167 208 I CB 0.893 38.868 38.000 -0.041 0.000 1.320 208 I HN 0.282 nan 8.210 nan 0.000 0.458 209 L N 5.850 127.143 121.223 0.116 0.000 2.325 209 L HA 0.383 4.671 4.340 -0.087 0.000 0.279 209 L C -0.520 176.552 176.870 0.337 0.000 1.054 209 L CA -0.912 54.048 54.840 0.200 0.000 0.804 209 L CB 0.983 43.140 42.059 0.164 0.000 1.200 209 L HN 0.450 nan 8.230 nan 0.000 0.436 210 Y N 1.052 121.536 120.300 0.307 0.000 2.359 210 Y HA 0.386 4.884 4.550 -0.086 0.000 0.334 210 Y C 0.854 176.952 175.900 0.330 0.000 1.058 210 Y CA -0.529 57.830 58.100 0.432 0.000 1.244 210 Y CB 1.510 40.173 38.460 0.338 0.000 1.187 210 Y HN 0.603 nan 8.280 nan 0.000 0.510 211 G N 4.032 112.547 108.800 -0.475 0.000 3.575 211 G HA2 0.300 4.208 3.960 -0.087 0.000 0.273 211 G HA3 0.300 4.208 3.960 -0.087 0.000 0.273 211 G C 0.294 174.881 174.900 -0.521 0.000 1.053 211 G CA 0.097 44.999 45.100 -0.330 0.000 0.803 211 G HN 0.991 nan 8.290 nan 0.000 0.528 212 G N 0.556 108.704 108.800 -1.087 0.000 2.477 212 G HA2 0.430 4.338 3.960 -0.087 0.000 0.304 212 G HA3 0.430 4.338 3.960 -0.087 0.000 0.304 212 G C 0.547 175.373 174.900 -0.123 0.000 1.175 212 G CA 0.096 44.849 45.100 -0.578 0.000 0.907 212 G HN 0.594 nan 8.290 nan 0.000 0.509 213 S N -1.096 114.576 115.700 -0.046 0.000 2.626 213 S HA 0.223 4.641 4.470 -0.087 0.000 0.303 213 S C -0.117 174.554 174.600 0.118 0.000 1.256 213 S CA -0.409 57.807 58.200 0.028 0.000 1.069 213 S CB 0.946 64.145 63.200 -0.002 0.000 0.807 213 S HN 0.768 nan 8.310 nan 0.000 0.500 214 V N 4.343 124.316 119.914 0.098 0.000 2.888 214 V HA 0.571 4.639 4.120 -0.087 0.000 0.309 214 V C -0.364 175.731 176.094 0.000 0.000 1.114 214 V CA -0.891 61.457 62.300 0.079 0.000 0.940 214 V CB 2.111 33.992 31.823 0.098 0.000 1.021 214 V HN 1.176 nan 8.190 nan 0.000 0.426 215 N N 2.677 121.361 118.700 -0.026 0.000 2.619 215 N HA 0.451 5.139 4.740 -0.087 0.000 0.294 215 N C 1.003 176.464 175.510 -0.082 0.000 1.279 215 N CA -0.199 52.831 53.050 -0.034 0.000 0.867 215 N CB 2.077 40.560 38.487 -0.007 0.000 1.329 215 N HN 0.601 nan 8.380 nan 0.000 0.557 216 G N 0.738 109.501 108.800 -0.061 0.000 2.553 216 G HA2 -0.306 3.602 3.960 -0.087 0.000 0.218 216 G HA3 -0.306 3.602 3.960 -0.087 0.000 0.218 216 G C 1.353 176.210 174.900 -0.071 0.000 1.195 216 G CA 0.900 45.954 45.100 -0.077 0.000 0.779 216 G HN 0.532 nan 8.290 nan 0.000 0.577 217 K N 1.404 121.781 120.400 -0.039 0.000 1.985 217 K HA -0.119 4.149 4.320 -0.087 0.000 0.210 217 K C 2.366 178.955 176.600 -0.018 0.000 1.047 217 K CA 1.666 57.940 56.287 -0.022 0.000 0.932 217 K CB -0.710 31.785 32.500 -0.008 0.000 0.716 217 K HN 0.549 nan 8.250 nan 0.000 0.439 218 N N 1.192 119.880 118.700 -0.021 0.000 2.309 218 N HA -0.087 4.601 4.740 -0.087 0.000 0.182 218 N C 1.644 177.150 175.510 -0.006 0.000 1.018 218 N CA 1.398 54.444 53.050 -0.006 0.000 0.876 218 N CB -0.417 38.074 38.487 0.005 0.000 0.972 218 N HN 0.113 nan 8.380 nan 0.000 0.434 219 A N 1.287 124.046 122.820 -0.101 0.000 1.877 219 A HA -0.139 4.129 4.320 -0.087 0.000 0.216 219 A C 2.330 179.972 177.584 0.098 0.000 1.186 219 A CA 1.623 53.510 52.037 -0.250 0.000 0.620 219 A CB -0.834 17.736 19.000 -0.716 0.000 0.822 219 A HN 0.396 nan 8.150 nan 0.000 0.443 220 R N -0.859 119.661 120.500 0.035 0.000 2.105 220 R HA -0.129 4.159 4.340 -0.087 0.000 0.239 220 R C 2.078 178.467 176.300 0.148 0.000 1.135 220 R CA 2.147 58.308 56.100 0.103 0.000 0.967 220 R CB -0.629 29.688 30.300 0.028 0.000 0.861 220 R HN 0.484 nan 8.270 nan 0.000 0.442 221 T N 1.334 115.945 114.554 0.094 0.000 2.737 221 T HA -0.080 4.218 4.350 -0.087 0.000 0.265 221 T C 1.808 176.558 174.700 0.083 0.000 1.038 221 T CA 1.428 63.571 62.100 0.071 0.000 1.144 221 T CB -0.161 68.727 68.868 0.033 0.000 0.866 221 T HN 0.155 nan 8.240 nan 0.000 0.434 222 L N -0.226 121.067 121.223 0.118 0.000 2.043 222 L HA -0.154 4.134 4.340 -0.087 0.000 0.212 222 L C 2.362 179.291 176.870 0.098 0.000 1.075 222 L CA 1.612 56.503 54.840 0.085 0.000 0.752 222 L CB -0.615 41.547 42.059 0.172 0.000 0.891 222 L HN 0.264 nan 8.230 nan 0.000 0.432 223 Y N 0.614 121.029 120.300 0.191 0.000 2.384 223 Y HA -0.250 4.247 4.550 -0.088 0.000 0.289 223 Y C 2.542 178.450 175.900 0.014 0.000 1.152 223 Y CA 1.223 59.375 58.100 0.087 0.000 1.258 223 Y CB -0.031 38.548 38.460 0.198 0.000 0.979 223 Y HN 0.242 nan 8.280 nan 0.000 0.549 224 Q N 0.187 120.003 119.800 0.026 0.000 2.436 224 Q HA -0.076 4.212 4.340 -0.087 0.000 0.209 224 Q C 0.370 176.295 176.000 -0.124 0.000 0.965 224 Q CA 0.638 56.418 55.803 -0.037 0.000 0.910 224 Q CB -0.327 28.422 28.738 0.018 0.000 0.980 224 Q HN 0.496 nan 8.270 nan 0.000 0.491 225 Q N 0.553 120.257 119.800 -0.161 0.000 2.392 225 Q HA 0.041 4.329 4.340 -0.087 0.000 0.262 225 Q C 1.079 176.962 176.000 -0.194 0.000 1.003 225 Q CA 0.117 55.824 55.803 -0.161 0.000 0.888 225 Q CB 0.638 29.269 28.738 -0.178 0.000 1.260 225 Q HN 0.180 nan 8.270 nan 0.000 0.435 226 R N 1.711 122.134 120.500 -0.128 0.000 2.103 226 R HA -0.159 4.129 4.340 -0.087 0.000 0.242 226 R C 0.072 176.311 176.300 -0.103 0.000 1.142 226 R CA 1.647 57.684 56.100 -0.104 0.000 0.960 226 R CB 0.366 30.630 30.300 -0.059 0.000 0.858 226 R HN 0.590 nan 8.270 nan 0.000 0.439 227 D N -0.059 120.291 120.400 -0.083 0.000 2.402 227 D HA 0.087 4.675 4.640 -0.087 0.000 0.216 227 D C -0.712 175.628 176.300 0.066 0.000 1.128 227 D CA 0.078 54.080 54.000 0.003 0.000 0.833 227 D CB 0.991 41.832 40.800 0.068 0.000 0.971 227 D HN -0.022 nan 8.370 nan 0.000 0.503 228 V N 1.544 121.378 119.914 -0.134 0.000 2.370 228 V HA 0.179 4.247 4.120 -0.087 0.000 0.279 228 V C 0.498 176.458 176.094 -0.223 0.000 1.029 228 V CA -0.402 61.795 62.300 -0.171 0.000 0.870 228 V CB 1.333 32.911 31.823 -0.407 0.000 0.984 228 V HN 0.010 nan 8.190 nan 0.000 0.451 229 N N 3.489 122.193 118.700 0.007 0.000 2.235 229 N HA 0.530 5.218 4.740 -0.087 0.000 0.231 229 N C 0.488 176.134 175.510 0.228 0.000 1.177 229 N CA 0.357 53.475 53.050 0.112 0.000 0.874 229 N CB 1.182 39.746 38.487 0.128 0.000 1.097 229 N HN 0.927 nan 8.380 nan 0.000 0.518 230 G N 0.197 109.020 108.800 0.039 0.000 2.250 230 G HA2 0.058 3.966 3.960 -0.087 0.000 0.252 230 G HA3 0.058 3.966 3.960 -0.087 0.000 0.252 230 G C -1.859 172.695 174.900 -0.577 0.000 1.325 230 G CA -0.995 44.008 45.100 -0.162 0.000 1.091 230 G HN 0.042 nan 8.290 nan 0.000 0.476 231 F N -0.805 119.303 119.950 0.264 0.000 2.601 231 F HA 0.730 5.206 4.527 -0.084 0.000 0.309 231 F C -0.426 175.501 175.800 0.212 0.000 1.089 231 F CA -0.762 57.397 58.000 0.264 0.000 0.940 231 F CB 2.270 41.425 39.000 0.258 0.000 1.273 231 F HN 0.493 nan 8.300 nan 0.000 0.450 232 L N 2.760 124.192 121.223 0.347 0.000 2.318 232 L HA 0.909 5.197 4.340 -0.087 0.000 0.277 232 L C -0.640 176.345 176.870 0.192 0.000 1.008 232 L CA -0.172 54.800 54.840 0.220 0.000 0.846 232 L CB 0.257 42.409 42.059 0.155 0.000 1.220 232 L HN 0.743 nan 8.230 nan 0.000 0.423 233 A N 3.076 125.996 122.820 0.167 0.000 2.539 233 A HA 0.949 5.218 4.320 -0.087 0.000 0.272 233 A C 0.106 177.697 177.584 0.011 0.000 1.286 233 A CA -0.228 51.884 52.037 0.125 0.000 0.792 233 A CB 0.245 19.375 19.000 0.216 0.000 1.355 233 A HN 0.767 nan 8.150 nan 0.000 0.472 239 K N 3.465 123.997 120.400 0.219 0.000 2.533 239 K HA 0.617 4.885 4.320 -0.087 0.000 0.272 239 K C -2.302 174.456 176.600 0.265 0.000 0.985 239 K CA -1.647 54.750 56.287 0.183 0.000 0.876 239 K CB 2.228 34.802 32.500 0.122 0.000 1.452 239 K HN -0.066 nan 8.250 nan 0.000 0.439 240 P HA -0.175 nan 4.420 nan 0.000 0.218 240 P C 0.481 177.913 177.300 0.221 0.000 1.148 240 P CA 1.223 64.422 63.100 0.165 0.000 0.822 240 P CB 0.299 32.044 31.700 0.073 0.000 0.784 241 E N -2.117 118.192 120.200 0.183 0.000 2.478 241 E HA -0.129 4.169 4.350 -0.087 0.000 0.198 241 E C 1.429 178.143 176.600 0.191 0.000 1.046 241 E CA 0.088 56.573 56.400 0.143 0.000 0.870 241 E CB -0.473 29.279 29.700 0.087 0.000 0.818 241 E HN 0.197 nan 8.360 nan 0.000 0.527 242 F N 0.764 120.798 119.950 0.140 0.000 2.202 242 F HA -0.221 4.253 4.527 -0.088 0.000 0.301 242 F C 1.933 177.766 175.800 0.055 0.000 1.082 242 F CA 0.892 58.954 58.000 0.103 0.000 1.313 242 F CB -0.308 38.800 39.000 0.181 0.000 1.024 242 F HN -0.173 nan 8.300 nan 0.000 0.495 243 V N 0.482 120.452 119.914 0.095 0.000 2.380 243 V HA -0.337 3.731 4.120 -0.087 0.000 0.251 243 V C 2.095 178.119 176.094 -0.118 0.000 1.063 243 V CA 2.266 64.545 62.300 -0.035 0.000 1.055 243 V CB -0.725 31.174 31.823 0.127 0.000 0.657 243 V HN 0.291 nan 8.190 nan 0.000 0.455 244 D N -0.229 120.132 120.400 -0.066 0.000 2.149 244 D HA -0.091 4.497 4.640 -0.087 0.000 0.201 244 D C 2.029 178.230 176.300 -0.164 0.000 0.972 244 D CA 0.912 54.861 54.000 -0.085 0.000 0.835 244 D CB -0.150 40.623 40.800 -0.045 0.000 0.966 244 D HN 0.321 nan 8.370 nan 0.000 0.476 245 I N 1.350 121.786 120.570 -0.223 0.000 2.179 245 I HA -0.196 3.922 4.170 -0.087 0.000 0.242 245 I C 2.507 178.437 176.117 -0.311 0.000 1.088 245 I CA 0.459 61.569 61.300 -0.316 0.000 1.357 245 I CB -0.859 37.001 38.000 -0.234 0.000 1.051 245 I HN 0.008 nan 8.210 nan 0.000 0.409 246 I N 0.378 120.650 120.570 -0.497 0.000 2.163 246 I HA -0.341 3.777 4.170 -0.087 0.000 0.243 246 I C 2.317 178.358 176.117 -0.126 0.000 1.085 246 I CA 1.489 62.544 61.300 -0.408 0.000 1.347 246 I CB -0.507 37.155 38.000 -0.565 0.000 1.044 246 I HN 0.220 nan 8.210 nan 0.000 0.408 247 K N 0.881 121.215 120.400 -0.111 0.000 2.283 247 K HA -0.056 4.213 4.320 -0.087 0.000 0.202 247 K C 2.061 178.583 176.600 -0.131 0.000 1.048 247 K CA 1.204 57.466 56.287 -0.042 0.000 0.948 247 K CB -0.185 32.287 32.500 -0.046 0.000 0.742 247 K HN 0.328 nan 8.250 nan 0.000 0.458 248 A N 1.712 124.451 122.820 -0.135 0.000 2.168 248 A HA -0.069 4.199 4.320 -0.087 0.000 0.215 248 A C 1.625 179.074 177.584 -0.224 0.000 1.152 248 A CA 1.195 53.165 52.037 -0.112 0.000 0.716 248 A CB -0.590 18.354 19.000 -0.093 0.000 0.794 248 A HN 0.355 nan 8.150 nan 0.000 0.465 249 T N -0.302 114.035 114.554 -0.362 0.000 3.467 249 T HA 0.403 4.701 4.350 -0.087 0.000 0.232 249 T C 0.057 174.149 174.700 -1.013 0.000 0.876 249 T CA -0.180 61.371 62.100 -0.914 0.000 0.939 249 T CB -0.972 67.677 68.868 -0.365 0.000 1.165 249 T HN 0.727 nan 8.240 nan 0.000 0.615 250 Q N 0.000 119.355 119.800 -0.742 0.000 2.315 250 Q HA 0.000 4.288 4.340 -0.087 0.000 0.214 250 Q CA 0.000 55.593 55.803 -0.351 0.000 1.022 250 Q CB 0.000 28.407 28.738 -0.551 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481