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 3p6m_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIERPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENAAPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.875 176.870 0.008 0.000 1.165 11 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 11 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 12 A N 4.077 126.911 122.820 0.023 0.000 2.425 12 A HA 0.723 5.058 4.320 0.025 0.000 0.249 12 A C -2.219 175.407 177.584 0.071 0.000 1.084 12 A CA -0.965 51.104 52.037 0.053 0.000 0.781 12 A CB -0.271 18.777 19.000 0.080 0.000 1.019 12 A HN 0.383 nan 8.150 nan 0.000 0.490 13 P HA 0.104 nan 4.420 nan 0.000 0.268 13 P C -0.336 176.985 177.300 0.035 0.000 1.204 13 P CA -0.258 62.862 63.100 0.032 0.000 0.768 13 P CB 0.342 32.052 31.700 0.017 0.000 0.842 14 L N 6.649 127.864 121.223 -0.013 0.000 2.534 14 L HA 0.178 4.533 4.340 0.025 0.000 0.271 14 L C -2.084 174.656 176.870 -0.217 0.000 1.178 14 L CA -1.291 53.471 54.840 -0.129 0.000 0.907 14 L CB -0.945 41.017 42.059 -0.162 0.000 1.164 14 L HN 0.278 nan 8.230 nan 0.000 0.482 15 P HA 0.112 nan 4.420 nan 0.000 0.266 15 P C -2.069 175.051 177.300 -0.299 0.000 1.195 15 P CA -0.926 62.005 63.100 -0.283 0.000 0.768 15 P CB 0.015 31.499 31.700 -0.360 0.000 0.838 16 P HA -0.206 nan 4.420 nan 0.000 0.219 16 P C 1.159 178.423 177.300 -0.059 0.000 1.146 16 P CA 1.595 64.654 63.100 -0.068 0.000 0.808 16 P CB -0.438 31.263 31.700 0.001 0.000 0.779 17 H N -1.352 117.648 119.070 -0.116 0.000 2.555 17 H HA 0.105 4.676 4.556 0.025 0.000 0.269 17 H C 0.006 175.293 175.328 -0.068 0.000 0.988 17 H CA 0.172 56.184 56.048 -0.061 0.000 1.178 17 H CB -0.797 28.960 29.762 -0.009 0.000 1.373 17 H HN -0.084 nan 8.280 nan 0.000 0.588 18 V N 5.444 124.980 119.914 -0.630 0.000 2.364 18 V HA 0.211 4.346 4.120 0.025 0.000 0.272 18 V C -1.961 173.952 176.094 -0.301 0.000 1.036 18 V CA -1.623 60.328 62.300 -0.582 0.000 0.880 18 V CB 1.439 32.514 31.823 -1.247 0.000 0.991 18 V HN 0.243 nan 8.190 nan 0.000 0.460 19 P HA 0.179 nan 4.420 nan 0.000 0.275 19 P C 0.592 177.816 177.300 -0.126 0.000 1.227 19 P CA -0.179 62.880 63.100 -0.070 0.000 0.781 19 P CB 1.456 33.179 31.700 0.038 0.000 0.906 20 E N 2.016 122.189 120.200 -0.045 0.000 2.114 20 E HA -0.266 4.099 4.350 0.025 0.000 0.199 20 E C 1.748 178.323 176.600 -0.042 0.000 1.008 20 E CA 1.640 58.011 56.400 -0.049 0.000 0.810 20 E CB -0.709 28.987 29.700 -0.008 0.000 0.739 20 E HN 0.592 nan 8.360 nan 0.000 0.456 21 H N -0.509 118.564 119.070 0.006 0.000 2.561 21 H HA -0.042 4.529 4.556 0.025 0.000 0.278 21 H C 1.306 176.725 175.328 0.152 0.000 1.014 21 H CA 0.847 56.920 56.048 0.042 0.000 1.211 21 H CB -0.179 29.620 29.762 0.061 0.000 1.365 21 H HN 0.258 nan 8.280 nan 0.000 0.594 22 L N 1.280 122.377 121.223 -0.211 0.000 2.640 22 L HA 0.203 4.559 4.340 0.025 0.000 0.230 22 L C 0.094 177.133 176.870 0.282 0.000 1.123 22 L CA -0.234 54.659 54.840 0.089 0.000 0.900 22 L CB 0.882 42.960 42.059 0.032 0.000 1.146 22 L HN -0.009 nan 8.230 nan 0.000 0.484 23 V N 0.934 120.845 119.914 -0.005 0.000 2.408 23 V HA 0.179 4.315 4.120 0.025 0.000 0.267 23 V C -0.556 175.309 176.094 -0.382 0.000 1.047 23 V CA 0.213 62.483 62.300 -0.051 0.000 0.937 23 V CB 0.506 32.280 31.823 -0.081 0.000 0.999 23 V HN 0.049 nan 8.190 nan 0.000 0.472 24 F N 2.526 122.485 119.950 0.014 0.000 2.659 24 F HA 0.372 4.914 4.527 0.025 0.000 0.342 24 F C 0.362 176.147 175.800 -0.026 0.000 1.168 24 F CA -0.836 57.165 58.000 0.003 0.000 1.003 24 F CB 1.568 40.574 39.000 0.010 0.000 1.267 24 F HN 0.408 nan 8.300 nan 0.000 0.463 25 D N 4.008 124.437 120.400 0.050 0.000 2.767 25 D HA -0.017 4.638 4.640 0.025 0.000 0.231 25 D C -0.105 176.197 176.300 0.002 0.000 1.105 25 D CA 0.204 54.193 54.000 -0.020 0.000 1.024 25 D CB -0.178 40.589 40.800 -0.054 0.000 1.123 25 D HN 0.217 nan 8.370 nan 0.000 0.470 26 F N 1.782 121.658 119.950 -0.123 0.000 2.484 26 F HA 0.080 4.621 4.527 0.024 0.000 0.360 26 F C 0.552 176.228 175.800 -0.207 0.000 1.101 26 F CA -0.409 57.484 58.000 -0.179 0.000 1.251 26 F CB 0.781 39.645 39.000 -0.227 0.000 1.132 26 F HN -0.109 nan 8.300 nan 0.000 0.570 27 D N 7.021 126.923 120.400 -0.831 0.000 2.441 27 D HA 0.122 4.777 4.640 0.025 0.000 0.231 27 D C 0.776 176.571 176.300 -0.841 0.000 1.073 27 D CA -0.494 53.169 54.000 -0.562 0.000 0.850 27 D CB 0.904 41.492 40.800 -0.353 0.000 1.062 27 D HN 0.704 nan 8.370 nan 0.000 0.524 28 M N 1.759 121.050 119.600 -0.514 0.000 2.549 28 M HA -0.048 4.447 4.480 0.025 0.000 0.260 28 M C 0.175 176.227 176.300 -0.414 0.000 1.076 28 M CA 1.106 56.116 55.300 -0.484 0.000 1.090 28 M CB -0.154 32.327 32.600 -0.199 0.000 1.418 28 M HN 0.185 nan 8.290 nan 0.000 0.486 29 Y N 0.305 120.541 120.300 -0.106 0.000 2.478 29 Y HA 0.261 4.825 4.550 0.024 0.000 0.261 29 Y C 0.541 176.399 175.900 -0.070 0.000 1.127 29 Y CA -0.000 58.077 58.100 -0.037 0.000 1.288 29 Y CB 0.379 38.817 38.460 -0.036 0.000 1.084 29 Y HN 0.420 nan 8.280 nan 0.000 0.530 30 N N 0.188 118.844 118.700 -0.074 0.000 2.666 30 N HA 0.163 4.918 4.740 0.025 0.000 0.253 30 N C -3.246 172.124 175.510 -0.234 0.000 1.621 30 N CA -1.618 51.376 53.050 -0.093 0.000 0.785 30 N CB 0.683 39.145 38.487 -0.042 0.000 1.332 30 N HN -0.204 nan 8.380 nan 0.000 0.514 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.040 177.134 177.300 -0.211 0.000 1.218 31 P CA -0.001 62.799 63.100 -0.500 0.000 0.780 31 P CB 0.745 32.138 31.700 -0.511 0.000 0.901 32 S N 0.767 116.363 115.700 -0.173 0.000 2.593 32 S HA 0.103 4.588 4.470 0.025 0.000 0.269 32 S C 0.859 175.450 174.600 -0.015 0.000 1.334 32 S CA -0.129 58.029 58.200 -0.069 0.000 1.015 32 S CB -0.085 63.084 63.200 -0.050 0.000 0.912 32 S HN 0.803 nan 8.310 nan 0.000 0.541 33 N N -1.115 117.589 118.700 0.007 0.000 2.878 33 N HA -0.169 4.586 4.740 0.025 0.000 0.247 33 N C 0.573 176.116 175.510 0.055 0.000 1.021 33 N CA 0.652 53.721 53.050 0.033 0.000 0.873 33 N CB -0.968 37.546 38.487 0.046 0.000 1.128 33 N HN 0.647 nan 8.380 nan 0.000 0.571 34 L N 1.945 123.198 121.223 0.050 0.000 2.042 34 L HA -0.122 4.233 4.340 0.025 0.000 0.210 34 L C 2.447 179.363 176.870 0.076 0.000 1.076 34 L CA 2.809 57.705 54.840 0.093 0.000 0.749 34 L CB -0.934 41.176 42.059 0.085 0.000 0.893 34 L HN 0.453 nan 8.230 nan 0.000 0.432 35 S N -0.710 115.013 115.700 0.039 0.000 2.440 35 S HA -0.129 4.356 4.470 0.025 0.000 0.238 35 S C 1.838 176.432 174.600 -0.011 0.000 1.010 35 S CA 0.797 59.002 58.200 0.009 0.000 0.972 35 S CB -0.877 62.328 63.200 0.008 0.000 0.774 35 S HN 0.511 nan 8.310 nan 0.000 0.501 36 A N 0.854 123.684 122.820 0.017 0.000 2.278 36 A HA 0.586 4.921 4.320 0.025 0.000 0.212 36 A C 1.132 178.732 177.584 0.028 0.000 1.213 36 A CA 0.241 52.290 52.037 0.019 0.000 0.840 36 A CB -0.978 18.046 19.000 0.040 0.000 0.866 36 A HN 1.679 nan 8.150 nan 0.000 0.489 37 G N -1.763 107.048 108.800 0.017 0.000 3.069 37 G HA2 0.050 4.026 3.960 0.025 0.000 0.686 37 G HA3 0.050 4.026 3.960 0.025 0.000 0.686 37 G C 0.321 175.420 174.900 0.332 0.000 1.161 37 G CA -0.443 44.726 45.100 0.115 0.000 0.804 37 G HN 0.813 nan 8.290 nan 0.000 0.608 38 V N 1.494 121.768 119.914 0.600 0.000 2.255 38 V HA -0.258 3.877 4.120 0.025 0.000 0.247 38 V C 2.860 179.165 176.094 0.352 0.000 1.051 38 V CA 2.820 65.386 62.300 0.443 0.000 1.018 38 V CB -1.109 30.933 31.823 0.366 0.000 0.641 38 V HN 0.782 nan 8.190 nan 0.000 0.445 39 Q N 0.479 120.358 119.800 0.132 0.000 2.077 39 Q HA -0.236 4.119 4.340 0.025 0.000 0.206 39 Q C 2.209 178.282 176.000 0.122 0.000 0.989 39 Q CA 2.235 58.052 55.803 0.022 0.000 0.853 39 Q CB -0.525 28.124 28.738 -0.150 0.000 0.907 39 Q HN 0.748 nan 8.270 nan 0.000 0.418 40 E N 0.191 120.465 120.200 0.123 0.000 2.070 40 E HA -0.221 4.144 4.350 0.025 0.000 0.197 40 E C 1.868 178.569 176.600 0.170 0.000 1.004 40 E CA 1.480 57.950 56.400 0.117 0.000 0.805 40 E CB -0.418 29.343 29.700 0.101 0.000 0.744 40 E HN 0.437 nan 8.360 nan 0.000 0.451 41 A N -0.252 122.711 122.820 0.239 0.000 1.972 41 A HA -0.164 4.171 4.320 0.025 0.000 0.219 41 A C 1.698 179.483 177.584 0.335 0.000 1.169 41 A CA 1.296 53.483 52.037 0.251 0.000 0.635 41 A CB -0.830 18.312 19.000 0.237 0.000 0.810 41 A HN 0.373 nan 8.150 nan 0.000 0.446 42 W N -0.591 120.805 121.300 0.160 0.000 2.518 42 W HA 0.239 4.915 4.660 0.026 0.000 0.273 42 W C 2.543 179.002 176.519 -0.099 0.000 1.247 42 W CA 0.694 58.066 57.345 0.044 0.000 1.288 42 W CB -0.215 29.241 29.460 -0.006 0.000 1.107 42 W HN 0.334 nan 8.180 nan 0.000 0.586 43 A N 0.504 123.427 122.820 0.172 0.000 2.172 43 A HA -0.103 4.232 4.320 0.025 0.000 0.216 43 A C 2.001 179.590 177.584 0.009 0.000 1.154 43 A CA 1.668 53.737 52.037 0.053 0.000 0.701 43 A CB -1.198 17.822 19.000 0.033 0.000 0.789 43 A HN 0.258 nan 8.150 nan 0.000 0.465 44 V N -2.168 117.763 119.914 0.029 0.000 2.688 44 V HA -0.183 3.952 4.120 0.025 0.000 0.256 44 V C 1.923 177.978 176.094 -0.064 0.000 1.084 44 V CA 1.951 64.257 62.300 0.010 0.000 1.103 44 V CB -0.882 30.982 31.823 0.068 0.000 0.688 44 V HN 0.469 nan 8.190 nan 0.000 0.480 45 L N -0.330 120.805 121.223 -0.147 0.000 2.465 45 L HA 0.013 4.369 4.340 0.025 0.000 0.224 45 L C 2.420 179.180 176.870 -0.184 0.000 1.145 45 L CA 1.137 55.834 54.840 -0.237 0.000 0.834 45 L CB -0.322 41.521 42.059 -0.360 0.000 0.944 45 L HN 0.440 nan 8.230 nan 0.000 0.451 46 Q N -0.702 119.026 119.800 -0.119 0.000 2.179 46 Q HA 0.133 4.488 4.340 0.025 0.000 0.213 46 Q C -0.139 175.813 176.000 -0.079 0.000 0.833 46 Q CA -0.186 55.558 55.803 -0.098 0.000 0.990 46 Q CB 0.675 29.369 28.738 -0.073 0.000 1.132 46 Q HN 0.426 nan 8.270 nan 0.000 0.493 47 E N 0.781 120.936 120.200 -0.075 0.000 2.404 47 E HA -0.021 4.344 4.350 0.025 0.000 0.261 47 E C 0.874 177.438 176.600 -0.060 0.000 1.074 47 E CA 0.231 56.601 56.400 -0.050 0.000 0.917 47 E CB 0.811 30.495 29.700 -0.026 0.000 0.965 47 E HN 0.187 nan 8.360 nan 0.000 0.433 48 S N 1.984 117.663 115.700 -0.036 0.000 2.440 48 S HA -0.194 4.291 4.470 0.025 0.000 0.238 48 S C 1.127 175.711 174.600 -0.028 0.000 1.010 48 S CA 1.279 59.459 58.200 -0.032 0.000 0.972 48 S CB -0.220 62.970 63.200 -0.017 0.000 0.774 48 S HN 0.636 nan 8.310 nan 0.000 0.501 49 N N 1.096 119.786 118.700 -0.016 0.000 2.268 49 N HA 0.099 4.854 4.740 0.025 0.000 0.204 49 N C -0.442 175.041 175.510 -0.045 0.000 1.124 49 N CA -0.171 52.887 53.050 0.015 0.000 0.838 49 N CB -0.048 38.482 38.487 0.071 0.000 0.994 49 N HN 0.338 nan 8.380 nan 0.000 0.489 50 V N 1.780 121.587 119.914 -0.178 0.000 2.370 50 V HA 0.381 4.516 4.120 0.025 0.000 0.279 50 V C -2.064 173.849 176.094 -0.302 0.000 1.029 50 V CA -1.699 60.328 62.300 -0.456 0.000 0.870 50 V CB 1.266 32.785 31.823 -0.507 0.000 0.984 50 V HN 0.022 nan 8.190 nan 0.000 0.451 51 P HA 0.079 nan 4.420 nan 0.000 0.269 51 P C 0.322 177.542 177.300 -0.133 0.000 1.211 51 P CA -0.085 62.950 63.100 -0.109 0.000 0.781 51 P CB 0.627 32.329 31.700 0.003 0.000 0.877 52 D N -0.172 120.172 120.400 -0.094 0.000 2.218 52 D HA -0.046 4.609 4.640 0.025 0.000 0.204 52 D C 0.384 176.635 176.300 -0.080 0.000 0.976 52 D CA 1.463 55.393 54.000 -0.116 0.000 0.853 52 D CB -0.119 40.583 40.800 -0.163 0.000 0.939 52 D HN 0.070 nan 8.370 nan 0.000 0.481 53 L N 0.461 121.674 121.223 -0.017 0.000 2.482 53 L HA 0.352 4.707 4.340 0.025 0.000 0.269 53 L C -0.891 176.112 176.870 0.222 0.000 0.967 53 L CA -1.053 53.840 54.840 0.089 0.000 0.851 53 L CB 1.823 43.914 42.059 0.054 0.000 1.242 53 L HN -0.151 nan 8.230 nan 0.000 0.404 54 V N 1.608 121.702 119.914 0.301 0.000 3.074 54 V HA 0.687 4.823 4.120 0.025 0.000 0.314 54 V C -1.283 175.093 176.094 0.470 0.000 1.117 54 V CA -0.780 61.739 62.300 0.365 0.000 1.014 54 V CB 2.149 34.080 31.823 0.180 0.000 1.057 54 V HN 0.925 nan 8.190 nan 0.000 0.438 55 W N 2.064 123.411 121.300 0.077 0.000 2.529 55 W HA 0.654 5.330 4.660 0.027 0.000 0.321 55 W C -0.808 175.591 176.519 -0.200 0.000 1.047 55 W CA -0.187 56.985 57.345 -0.289 0.000 1.216 55 W CB 1.959 31.033 29.460 -0.645 0.000 1.357 55 W HN 0.885 nan 8.180 nan 0.000 0.489 56 T N 4.920 118.988 114.554 -0.810 0.000 2.859 56 T HA 0.379 4.744 4.350 0.025 0.000 0.281 56 T C 0.933 175.110 174.700 -0.871 0.000 1.005 56 T CA -0.450 61.270 62.100 -0.633 0.000 1.025 56 T CB 1.263 69.829 68.868 -0.504 0.000 0.977 56 T HN 0.632 nan 8.240 nan 0.000 0.458 57 R N 1.677 121.970 120.500 -0.346 0.000 2.297 57 R HA 0.210 4.566 4.340 0.025 0.000 0.197 57 R C 0.587 176.789 176.300 -0.163 0.000 0.943 57 R CA -0.180 55.818 56.100 -0.170 0.000 1.038 57 R CB -0.252 30.058 30.300 0.016 0.000 0.957 57 R HN 0.548 nan 8.270 nan 0.000 0.484 58 C N 1.871 121.051 119.300 -0.200 0.000 2.656 58 C HA 0.097 4.572 4.460 0.025 0.000 0.391 58 C C 0.909 175.873 174.990 -0.042 0.000 1.300 58 C CA -0.622 58.334 59.018 -0.103 0.000 2.302 58 C CB 0.242 27.923 27.740 -0.098 0.000 2.655 58 C HN 0.647 nan 8.230 nan 0.000 0.656 59 N N 0.677 119.393 118.700 0.028 0.000 2.725 59 N HA -0.200 4.555 4.740 0.025 0.000 0.249 59 N C 0.801 176.361 175.510 0.083 0.000 1.103 59 N CA 1.604 54.709 53.050 0.091 0.000 0.707 59 N CB -1.334 37.275 38.487 0.203 0.000 1.043 59 N HN 1.416 nan 8.380 nan 0.000 0.553 60 G N -1.579 107.244 108.800 0.039 0.000 2.234 60 G HA2 0.098 4.073 3.960 0.025 0.000 0.235 60 G HA3 0.098 4.073 3.960 0.025 0.000 0.235 60 G C 0.464 175.384 174.900 0.034 0.000 0.997 60 G CA 0.670 45.799 45.100 0.049 0.000 0.623 60 G HN 1.615 nan 8.290 nan 0.000 0.514 61 G N -0.583 108.152 108.800 -0.108 0.000 3.172 61 G HA2 0.555 4.530 3.960 0.025 0.000 0.686 61 G HA3 0.555 4.530 3.960 0.025 0.000 0.686 61 G C -0.523 173.912 174.900 -0.775 0.000 1.009 61 G CA 0.631 45.448 45.100 -0.472 0.000 0.787 61 G HN 2.863 nan 8.290 nan 0.000 0.559 62 H N -1.722 116.361 119.070 -1.645 0.000 3.060 62 H HA 0.602 5.173 4.556 0.025 0.000 0.330 62 H C -0.541 174.194 175.328 -0.990 0.000 1.305 62 H CA -1.572 53.832 56.048 -1.073 0.000 1.209 62 H CB 0.041 29.590 29.762 -0.356 0.000 1.913 62 H HN 0.690 nan 8.280 nan 0.000 0.534 63 W N 1.428 122.698 121.300 -0.050 0.000 2.126 63 W HA 0.556 5.231 4.660 0.025 0.000 0.346 63 W C -0.179 176.428 176.519 0.146 0.000 1.279 63 W CA -0.472 56.959 57.345 0.143 0.000 1.259 63 W CB 0.660 30.305 29.460 0.307 0.000 1.133 63 W HN 0.467 nan 8.180 nan 0.000 0.592 64 I N 2.410 123.193 120.570 0.355 0.000 2.512 64 I HA 0.366 4.551 4.170 0.025 0.000 0.287 64 I C -0.233 175.982 176.117 0.162 0.000 1.069 64 I CA -1.184 60.247 61.300 0.218 0.000 1.056 64 I CB 1.362 39.415 38.000 0.087 0.000 1.229 64 I HN 0.431 nan 8.210 nan 0.000 0.429 65 A N 3.358 126.243 122.820 0.109 0.000 2.362 65 A HA 0.495 4.830 4.320 0.025 0.000 0.276 65 A C 0.978 178.559 177.584 -0.005 0.000 1.153 65 A CA -0.047 52.015 52.037 0.042 0.000 0.813 65 A CB 0.129 19.135 19.000 0.010 0.000 1.081 65 A HN 0.868 nan 8.150 nan 0.000 0.507 66 T N -0.206 114.319 114.554 -0.048 0.000 3.023 66 T HA 0.261 4.627 4.350 0.025 0.000 0.253 66 T C 0.629 175.281 174.700 -0.081 0.000 1.038 66 T CA -0.106 61.947 62.100 -0.079 0.000 0.962 66 T CB 0.106 68.897 68.868 -0.129 0.000 1.018 66 T HN 0.542 nan 8.240 nan 0.000 0.521 67 R N 0.135 120.583 120.500 -0.087 0.000 2.807 67 R HA 0.602 4.958 4.340 0.025 0.000 0.276 67 R C 1.448 177.696 176.300 -0.086 0.000 0.979 67 R CA -0.325 55.719 56.100 -0.093 0.000 0.928 67 R CB 1.170 31.399 30.300 -0.118 0.000 1.191 67 R HN 0.193 nan 8.270 nan 0.000 0.471 68 G N 0.769 109.522 108.800 -0.077 0.000 2.440 68 G HA2 -0.321 3.654 3.960 0.025 0.000 0.218 68 G HA3 -0.321 3.654 3.960 0.025 0.000 0.218 68 G C 1.074 175.923 174.900 -0.086 0.000 1.154 68 G CA 0.733 45.788 45.100 -0.074 0.000 0.767 68 G HN 0.636 nan 8.290 nan 0.000 0.552 69 Q N -0.592 119.151 119.800 -0.094 0.000 2.045 69 Q HA -0.141 4.215 4.340 0.025 0.000 0.206 69 Q C 2.543 178.488 176.000 -0.093 0.000 0.991 69 Q CA 1.392 57.142 55.803 -0.089 0.000 0.851 69 Q CB -0.188 28.491 28.738 -0.098 0.000 0.911 69 Q HN 0.403 nan 8.270 nan 0.000 0.418 70 L N 0.282 121.402 121.223 -0.172 0.000 2.056 70 L HA -0.151 4.204 4.340 0.025 0.000 0.207 70 L C 2.219 179.094 176.870 0.008 0.000 1.078 70 L CA 1.283 56.046 54.840 -0.129 0.000 0.749 70 L CB -0.448 41.461 42.059 -0.250 0.000 0.901 70 L HN 0.292 nan 8.230 nan 0.000 0.433 71 I N -0.854 119.690 120.570 -0.044 0.000 2.127 71 I HA -0.355 3.830 4.170 0.025 0.000 0.241 71 I C 2.647 178.786 176.117 0.036 0.000 1.075 71 I CA 1.328 62.606 61.300 -0.038 0.000 1.334 71 I CB -0.303 37.709 38.000 0.020 0.000 1.040 71 I HN 0.185 nan 8.210 nan 0.000 0.405 72 R N 0.555 121.048 120.500 -0.011 0.000 2.083 72 R HA -0.200 4.155 4.340 0.025 0.000 0.237 72 R C 2.243 178.649 176.300 0.177 0.000 1.137 72 R CA 1.670 57.715 56.100 -0.093 0.000 0.951 72 R CB -0.364 29.707 30.300 -0.382 0.000 0.851 72 R HN 0.450 nan 8.270 nan 0.000 0.434 73 E N 0.187 120.483 120.200 0.159 0.000 2.051 73 E HA -0.170 4.195 4.350 0.025 0.000 0.192 73 E C 2.107 178.834 176.600 0.212 0.000 0.991 73 E CA 1.116 57.680 56.400 0.273 0.000 0.799 73 E CB -0.112 29.828 29.700 0.400 0.000 0.748 73 E HN 0.393 nan 8.360 nan 0.000 0.449 74 A N 0.590 123.379 122.820 -0.053 0.000 1.902 74 A HA -0.195 4.140 4.320 0.025 0.000 0.217 74 A C 1.835 179.235 177.584 -0.306 0.000 1.181 74 A CA 1.272 52.895 52.037 -0.690 0.000 0.623 74 A CB -0.772 17.377 19.000 -1.418 0.000 0.818 74 A HN 0.262 nan 8.150 nan 0.000 0.443 75 Y N 0.426 120.737 120.300 0.019 0.000 2.333 75 Y HA -0.135 4.431 4.550 0.026 0.000 0.290 75 Y C 2.372 178.412 175.900 0.234 0.000 1.144 75 Y CA 1.467 59.665 58.100 0.162 0.000 1.228 75 Y CB -0.378 38.221 38.460 0.230 0.000 0.985 75 Y HN 0.491 nan 8.280 nan 0.000 0.542 76 E N -0.797 119.639 120.200 0.394 0.000 2.107 76 E HA -0.147 4.218 4.350 0.025 0.000 0.191 76 E C 0.491 177.256 176.600 0.275 0.000 0.982 76 E CA 0.994 57.573 56.400 0.299 0.000 0.809 76 E CB 0.014 29.878 29.700 0.273 0.000 0.756 76 E HN 0.143 nan 8.360 nan 0.000 0.459 77 D N 0.162 120.720 120.400 0.263 0.000 2.631 77 D HA -0.019 4.636 4.640 0.025 0.000 0.227 77 D C 0.467 176.869 176.300 0.170 0.000 1.146 77 D CA -0.420 53.686 54.000 0.177 0.000 1.009 77 D CB -0.192 40.802 40.800 0.325 0.000 1.057 77 D HN 0.210 nan 8.370 nan 0.000 0.509 78 Y N 0.928 121.327 120.300 0.165 0.000 2.421 78 Y HA -0.001 4.564 4.550 0.025 0.000 0.292 78 Y C 1.787 177.699 175.900 0.021 0.000 1.136 78 Y CA 0.577 58.759 58.100 0.136 0.000 1.255 78 Y CB -0.282 38.257 38.460 0.131 0.000 0.991 78 Y HN 0.048 nan 8.280 nan 0.000 0.552 79 R N -0.227 119.930 120.500 -0.572 0.000 2.092 79 R HA -0.089 4.266 4.340 0.025 0.000 0.231 79 R C 1.528 177.501 176.300 -0.545 0.000 1.119 79 R CA 1.921 57.703 56.100 -0.531 0.000 0.970 79 R CB -0.445 29.435 30.300 -0.700 0.000 0.864 79 R HN 0.563 nan 8.270 nan 0.000 0.440 80 H N -1.758 117.037 119.070 -0.458 0.000 2.486 80 H HA 0.103 4.674 4.556 0.025 0.000 0.287 80 H C -0.201 174.709 175.328 -0.697 0.000 1.010 80 H CA 0.424 56.028 56.048 -0.740 0.000 1.324 80 H CB 0.402 29.354 29.762 -1.350 0.000 1.446 80 H HN -0.028 nan 8.280 nan 0.000 0.537 81 F N 1.010 120.933 119.950 -0.044 0.000 2.307 81 F HA 0.299 4.841 4.527 0.026 0.000 0.369 81 F C 0.200 176.024 175.800 0.039 0.000 1.076 81 F CA -0.738 57.245 58.000 -0.028 0.000 1.149 81 F CB 1.201 40.143 39.000 -0.096 0.000 1.410 81 F HN -0.109 nan 8.300 nan 0.000 0.481 82 S N 0.896 116.692 115.700 0.160 0.000 2.562 82 S HA 0.259 4.745 4.470 0.025 0.000 0.275 82 S C 1.045 175.715 174.600 0.118 0.000 1.281 82 S CA -0.513 57.772 58.200 0.142 0.000 1.045 82 S CB 1.079 64.328 63.200 0.081 0.000 0.962 82 S HN 0.502 nan 8.310 nan 0.000 0.503 83 S N 2.844 118.606 115.700 0.105 0.000 2.603 83 S HA 0.011 4.497 4.470 0.025 0.000 0.220 83 S C 1.522 176.114 174.600 -0.013 0.000 0.967 83 S CA 0.398 58.601 58.200 0.006 0.000 0.920 83 S CB -0.228 62.916 63.200 -0.093 0.000 0.773 83 S HN 0.875 nan 8.310 nan 0.000 0.529 84 E N 1.098 121.311 120.200 0.022 0.000 2.118 84 E HA -0.168 4.197 4.350 0.025 0.000 0.195 84 E C 0.684 177.273 176.600 -0.017 0.000 0.992 84 E CA 1.009 57.415 56.400 0.010 0.000 0.804 84 E CB -0.053 29.661 29.700 0.023 0.000 0.741 84 E HN 0.417 nan 8.360 nan 0.000 0.458 85 C N 1.546 120.830 119.300 -0.028 0.000 3.002 85 C HA 0.527 5.002 4.460 0.025 0.000 0.248 85 C C -2.105 172.818 174.990 -0.112 0.000 1.153 85 C CA -1.549 57.431 59.018 -0.063 0.000 1.502 85 C CB 0.928 28.663 27.740 -0.008 0.000 1.805 85 C HN 0.342 nan 8.230 nan 0.000 0.450 86 P HA 0.200 nan 4.420 nan 0.000 0.261 86 P C -0.176 177.012 177.300 -0.187 0.000 1.268 86 P CA 0.359 63.279 63.100 -0.301 0.000 0.833 86 P CB 0.180 31.567 31.700 -0.521 0.000 1.231 87 F N 0.276 120.109 119.950 -0.195 0.000 2.508 87 F HA 0.439 4.982 4.527 0.027 0.000 0.325 87 F C 0.849 176.565 175.800 -0.141 0.000 1.090 87 F CA -2.359 55.514 58.000 -0.212 0.000 0.945 87 F CB 0.911 39.701 39.000 -0.350 0.000 1.156 87 F HN -0.343 nan 8.300 nan 0.000 0.463 88 I N 5.195 125.818 120.570 0.088 0.000 2.353 88 I HA 0.315 4.500 4.170 0.025 0.000 0.293 88 I C -2.029 174.172 176.117 0.140 0.000 0.992 88 I CA -1.820 59.488 61.300 0.013 0.000 1.268 88 I CB 1.443 39.313 38.000 -0.217 0.000 1.387 88 I HN 0.357 nan 8.210 nan 0.000 0.478 89 P HA 0.184 nan 4.420 nan 0.000 0.276 89 P C 0.377 177.695 177.300 0.030 0.000 1.252 89 P CA -0.570 62.557 63.100 0.045 0.000 0.802 89 P CB 0.953 32.665 31.700 0.021 0.000 1.035 90 R N 1.051 121.571 120.500 0.034 0.000 2.113 90 R HA -0.213 4.142 4.340 0.025 0.000 0.244 90 R C 2.104 178.417 176.300 0.022 0.000 1.142 90 R CA 2.296 58.417 56.100 0.035 0.000 0.953 90 R CB -0.411 29.921 30.300 0.053 0.000 0.860 90 R HN 0.655 nan 8.270 nan 0.000 0.438 91 E N -0.047 120.166 120.200 0.022 0.000 2.110 91 E HA -0.199 4.166 4.350 0.025 0.000 0.193 91 E C 1.718 178.325 176.600 0.011 0.000 0.988 91 E CA 1.377 57.791 56.400 0.023 0.000 0.804 91 E CB -0.211 29.506 29.700 0.028 0.000 0.745 91 E HN 0.440 nan 8.360 nan 0.000 0.458 92 A N 1.742 124.550 122.820 -0.021 0.000 1.873 92 A HA 0.002 4.337 4.320 0.025 0.000 0.215 92 A C 2.585 180.070 177.584 -0.164 0.000 1.186 92 A CA 1.648 53.612 52.037 -0.122 0.000 0.616 92 A CB -1.331 17.573 19.000 -0.159 0.000 0.823 92 A HN 0.446 nan 8.150 nan 0.000 0.442 93 G N -0.275 108.485 108.800 -0.068 0.000 2.440 93 G HA2 -0.256 3.719 3.960 0.025 0.000 0.218 93 G HA3 -0.256 3.719 3.960 0.025 0.000 0.218 93 G C 1.412 176.265 174.900 -0.079 0.000 1.154 93 G CA 1.101 46.115 45.100 -0.143 0.000 0.767 93 G HN 0.671 nan 8.290 nan 0.000 0.552 94 E N 0.531 120.718 120.200 -0.022 0.000 2.031 94 E HA -0.085 4.280 4.350 0.025 0.000 0.193 94 E C 2.908 179.531 176.600 0.038 0.000 0.994 94 E CA 0.941 57.348 56.400 0.012 0.000 0.800 94 E CB -0.234 29.482 29.700 0.027 0.000 0.752 94 E HN 0.419 nan 8.360 nan 0.000 0.447 95 A N 0.761 123.620 122.820 0.065 0.000 2.067 95 A HA -0.126 4.209 4.320 0.025 0.000 0.219 95 A C 0.845 178.546 177.584 0.194 0.000 1.158 95 A CA 0.274 52.400 52.037 0.147 0.000 0.661 95 A CB -0.509 18.641 19.000 0.249 0.000 0.801 95 A HN 0.341 nan 8.150 nan 0.000 0.452 96 Y N 1.877 122.112 120.300 -0.108 0.000 2.496 96 Y HA 0.237 4.802 4.550 0.025 0.000 0.334 96 Y C 0.302 176.144 175.900 -0.095 0.000 1.080 96 Y CA 0.016 58.009 58.100 -0.179 0.000 1.355 96 Y CB 0.603 38.754 38.460 -0.515 0.000 1.193 96 Y HN 0.423 nan 8.280 nan 0.000 0.523 97 D N 4.156 124.315 120.400 -0.401 0.000 2.582 97 D HA 0.028 4.683 4.640 0.025 0.000 0.246 97 D C -0.522 175.671 176.300 -0.178 0.000 1.334 97 D CA -0.342 53.526 54.000 -0.219 0.000 0.805 97 D CB -0.600 40.197 40.800 -0.005 0.000 1.087 97 D HN 0.162 nan 8.370 nan 0.000 0.499 98 F N 1.329 120.889 119.950 -0.649 0.000 2.589 98 F HA 0.232 4.774 4.527 0.024 0.000 0.352 98 F C 1.195 176.849 175.800 -0.243 0.000 1.168 98 F CA -0.816 56.960 58.000 -0.373 0.000 1.353 98 F CB 0.302 39.064 39.000 -0.398 0.000 1.116 98 F HN -0.096 nan 8.300 nan 0.000 0.608 99 I N 4.697 125.281 120.570 0.023 0.000 2.433 99 I HA 0.217 4.403 4.170 0.025 0.000 0.292 99 I C -1.924 174.201 176.117 0.015 0.000 1.001 99 I CA -1.641 59.616 61.300 -0.072 0.000 1.119 99 I CB 2.339 40.187 38.000 -0.254 0.000 1.289 99 I HN 0.320 nan 8.210 nan 0.000 0.438 100 P HA 0.072 nan 4.420 nan 0.000 0.268 100 P C 1.117 178.545 177.300 0.214 0.000 1.329 100 P CA 0.085 63.243 63.100 0.097 0.000 0.899 100 P CB 0.116 31.899 31.700 0.138 0.000 1.378 101 T N -2.846 111.830 114.554 0.204 0.000 2.929 101 T HA -0.122 4.243 4.350 0.025 0.000 0.271 101 T C 1.607 176.353 174.700 0.077 0.000 1.085 101 T CA 1.567 63.764 62.100 0.163 0.000 1.125 101 T CB -0.974 68.083 68.868 0.315 0.000 0.874 101 T HN 0.199 nan 8.240 nan 0.000 0.494 102 S N 0.038 115.778 115.700 0.065 0.000 2.556 102 S HA 0.410 4.896 4.470 0.025 0.000 0.216 102 S C 0.465 175.076 174.600 0.018 0.000 0.970 102 S CA -0.717 57.492 58.200 0.015 0.000 0.912 102 S CB -0.486 62.669 63.200 -0.075 0.000 0.790 102 S HN 0.453 nan 8.310 nan 0.000 0.504 103 M N 1.826 121.470 119.600 0.074 0.000 2.578 103 M HA 0.516 5.012 4.480 0.025 0.000 0.321 103 M C -1.091 175.318 176.300 0.182 0.000 1.182 103 M CA -0.685 54.662 55.300 0.077 0.000 0.965 103 M CB 1.326 33.932 32.600 0.010 0.000 1.694 103 M HN -0.033 nan 8.290 nan 0.000 0.461 104 D N 1.873 122.341 120.400 0.112 0.000 2.217 104 D HA 0.478 5.133 4.640 0.025 0.000 0.248 104 D C -2.411 173.841 176.300 -0.081 0.000 1.008 104 D CA -1.211 52.842 54.000 0.088 0.000 0.914 104 D CB 1.246 42.124 40.800 0.131 0.000 1.182 104 D HN 0.167 nan 8.370 nan 0.000 0.451 105 P HA 0.122 nan 4.420 nan 0.000 0.270 105 P C -1.971 175.171 177.300 -0.262 0.000 1.223 105 P CA -0.876 61.963 63.100 -0.435 0.000 0.785 105 P CB 0.137 31.306 31.700 -0.884 0.000 0.923 106 P HA -0.042 nan 4.420 nan 0.000 0.230 106 P C 1.337 178.616 177.300 -0.036 0.000 1.168 106 P CA 0.736 63.783 63.100 -0.088 0.000 0.793 106 P CB 0.021 31.708 31.700 -0.021 0.000 0.851 107 E N 0.815 121.025 120.200 0.016 0.000 2.097 107 E HA -0.289 4.076 4.350 0.025 0.000 0.196 107 E C 2.165 178.882 176.600 0.196 0.000 1.000 107 E CA 1.169 57.634 56.400 0.108 0.000 0.804 107 E CB -0.475 29.305 29.700 0.133 0.000 0.740 107 E HN 0.125 nan 8.360 nan 0.000 0.454 108 Q N 0.611 120.469 119.800 0.097 0.000 2.170 108 Q HA -0.241 4.114 4.340 0.025 0.000 0.203 108 Q C 2.149 178.197 176.000 0.081 0.000 0.976 108 Q CA 1.419 57.285 55.803 0.105 0.000 0.858 108 Q CB -0.064 28.638 28.738 -0.060 0.000 0.907 108 Q HN 0.310 nan 8.270 nan 0.000 0.433 109 R N -0.107 120.381 120.500 -0.020 0.000 2.113 109 R HA -0.200 4.156 4.340 0.025 0.000 0.244 109 R C 2.407 178.685 176.300 -0.037 0.000 1.142 109 R CA 2.249 58.315 56.100 -0.056 0.000 0.953 109 R CB -0.127 30.126 30.300 -0.079 0.000 0.860 109 R HN 0.444 nan 8.270 nan 0.000 0.438 110 Q N -1.150 118.615 119.800 -0.059 0.000 2.269 110 Q HA -0.022 4.333 4.340 0.025 0.000 0.201 110 Q C 1.797 177.694 176.000 -0.171 0.000 0.946 110 Q CA 0.723 56.439 55.803 -0.145 0.000 0.877 110 Q CB 0.145 28.745 28.738 -0.229 0.000 0.963 110 Q HN 0.263 nan 8.270 nan 0.000 0.472 111 F N 0.839 120.770 119.950 -0.032 0.000 2.171 111 F HA -0.176 4.366 4.527 0.025 0.000 0.300 111 F C 2.486 178.274 175.800 -0.020 0.000 1.090 111 F CA 1.238 59.226 58.000 -0.019 0.000 1.293 111 F CB -0.219 38.776 39.000 -0.009 0.000 1.013 111 F HN 0.008 nan 8.300 nan 0.000 0.486 112 R N 0.594 121.184 120.500 0.149 0.000 2.081 112 R HA -0.163 4.193 4.340 0.025 0.000 0.235 112 R C 2.354 178.668 176.300 0.023 0.000 1.131 112 R CA 1.306 57.442 56.100 0.060 0.000 0.960 112 R CB -0.510 29.788 30.300 -0.002 0.000 0.856 112 R HN 0.264 nan 8.270 nan 0.000 0.436 113 A N 1.179 123.996 122.820 -0.005 0.000 1.908 113 A HA -0.188 4.148 4.320 0.025 0.000 0.218 113 A C 2.028 179.602 177.584 -0.016 0.000 1.181 113 A CA 1.347 53.370 52.037 -0.023 0.000 0.627 113 A CB -0.616 18.355 19.000 -0.048 0.000 0.818 113 A HN 0.388 nan 8.150 nan 0.000 0.445 114 L N -0.260 120.954 121.223 -0.015 0.000 2.005 114 L HA -0.022 4.333 4.340 0.025 0.000 0.207 114 L C 2.733 179.616 176.870 0.022 0.000 1.072 114 L CA 2.274 57.110 54.840 -0.005 0.000 0.744 114 L CB -1.017 41.036 42.059 -0.011 0.000 0.895 114 L HN 0.350 nan 8.230 nan 0.000 0.433 115 A N -0.321 122.529 122.820 0.050 0.000 1.917 115 A HA -0.345 3.990 4.320 0.025 0.000 0.219 115 A C 2.208 179.811 177.584 0.032 0.000 1.182 115 A CA 2.220 54.287 52.037 0.051 0.000 0.633 115 A CB -1.215 17.826 19.000 0.069 0.000 0.819 115 A HN 0.651 nan 8.150 nan 0.000 0.448 116 N N -0.383 118.330 118.700 0.022 0.000 2.205 116 N HA -0.188 4.567 4.740 0.025 0.000 0.186 116 N C 1.799 177.314 175.510 0.009 0.000 1.015 116 N CA 1.707 54.766 53.050 0.015 0.000 0.862 116 N CB -0.337 38.155 38.487 0.009 0.000 0.986 116 N HN 0.656 nan 8.380 nan 0.000 0.429 117 Q N -1.086 118.715 119.800 0.002 0.000 2.291 117 Q HA -0.052 4.303 4.340 0.025 0.000 0.206 117 Q C 1.317 177.314 176.000 -0.005 0.000 0.976 117 Q CA 0.856 56.656 55.803 -0.006 0.000 0.875 117 Q CB 0.259 28.990 28.738 -0.011 0.000 0.927 117 Q HN 0.253 nan 8.270 nan 0.000 0.450 118 V N -0.967 118.949 119.914 0.002 0.000 3.379 118 V HA -0.039 4.096 4.120 0.025 0.000 0.249 118 V C 1.343 177.438 176.094 0.000 0.000 1.184 118 V CA 0.932 63.230 62.300 -0.004 0.000 1.106 118 V CB 1.396 33.221 31.823 0.003 0.000 0.826 118 V HN 0.316 nan 8.190 nan 0.000 0.465 119 V N -3.347 116.576 119.914 0.015 0.000 3.451 119 V HA 0.595 4.730 4.120 0.025 0.000 0.288 119 V C 1.059 177.171 176.094 0.029 0.000 1.502 119 V CA 0.402 62.715 62.300 0.021 0.000 1.026 119 V CB -0.250 31.592 31.823 0.032 0.000 0.840 119 V HN 0.250 nan 8.190 nan 0.000 0.437 120 G N 0.004 108.824 108.800 0.032 0.000 2.631 120 G HA2 0.279 4.254 3.960 0.025 0.000 0.271 120 G HA3 0.279 4.254 3.960 0.025 0.000 0.271 120 G C 0.569 175.497 174.900 0.048 0.000 1.302 120 G CA 0.284 45.420 45.100 0.061 0.000 1.002 120 G HN 0.174 nan 8.290 nan 0.000 0.519 121 M N 1.108 120.723 119.600 0.025 0.000 2.073 121 M HA -0.056 4.439 4.480 0.025 0.000 0.258 121 M C -0.046 176.228 176.300 -0.044 0.000 1.070 121 M CA 2.108 57.370 55.300 -0.063 0.000 1.103 121 M CB -0.805 31.674 32.600 -0.202 0.000 1.321 121 M HN 0.358 nan 8.290 nan 0.000 0.405 122 P HA -0.103 nan 4.420 nan 0.000 0.216 122 P C 1.758 179.047 177.300 -0.019 0.000 1.150 122 P CA 1.381 64.464 63.100 -0.029 0.000 0.837 122 P CB -0.307 31.378 31.700 -0.027 0.000 0.786 123 V N 0.041 119.947 119.914 -0.013 0.000 2.392 123 V HA -0.200 3.935 4.120 0.025 0.000 0.249 123 V C 2.739 178.829 176.094 -0.006 0.000 1.059 123 V CA 1.721 64.014 62.300 -0.011 0.000 1.051 123 V CB -1.139 30.678 31.823 -0.010 0.000 0.658 123 V HN -0.039 nan 8.190 nan 0.000 0.455 124 V N -0.191 119.725 119.914 0.003 0.000 2.323 124 V HA -0.209 3.927 4.120 0.025 0.000 0.244 124 V C 2.274 178.374 176.094 0.010 0.000 1.041 124 V CA 2.022 64.331 62.300 0.014 0.000 1.025 124 V CB -0.682 31.161 31.823 0.034 0.000 0.656 124 V HN 0.524 nan 8.190 nan 0.000 0.451 125 D N 0.246 120.645 120.400 -0.002 0.000 2.182 125 D HA -0.206 4.450 4.640 0.025 0.000 0.201 125 D C 2.181 178.482 176.300 0.001 0.000 0.986 125 D CA 1.578 55.577 54.000 -0.003 0.000 0.847 125 D CB -0.137 40.654 40.800 -0.016 0.000 0.942 125 D HN 0.564 nan 8.370 nan 0.000 0.467 126 K N 0.274 120.673 120.400 -0.003 0.000 2.228 126 K HA -0.070 4.265 4.320 0.025 0.000 0.202 126 K C 1.615 178.216 176.600 0.002 0.000 1.051 126 K CA 0.387 56.673 56.287 -0.003 0.000 0.960 126 K CB 0.066 32.561 32.500 -0.009 0.000 0.743 126 K HN -0.020 nan 8.250 nan 0.000 0.458 127 L N 1.831 123.056 121.223 0.003 0.000 2.509 127 L HA 0.061 4.416 4.340 0.025 0.000 0.222 127 L C 2.036 178.921 176.870 0.025 0.000 1.123 127 L CA 0.977 55.820 54.840 0.006 0.000 0.856 127 L CB -0.098 41.958 42.059 -0.004 0.000 0.985 127 L HN 0.294 nan 8.230 nan 0.000 0.456 128 E N 0.448 120.667 120.200 0.031 0.000 2.086 128 E HA -0.300 4.065 4.350 0.025 0.000 0.205 128 E C 1.972 178.609 176.600 0.061 0.000 1.027 128 E CA 2.101 58.531 56.400 0.050 0.000 0.830 128 E CB -0.265 29.460 29.700 0.041 0.000 0.751 128 E HN 0.426 nan 8.360 nan 0.000 0.456 129 N N -0.470 118.258 118.700 0.047 0.000 2.244 129 N HA -0.113 4.642 4.740 0.025 0.000 0.183 129 N C 1.816 177.360 175.510 0.057 0.000 1.016 129 N CA 0.755 53.835 53.050 0.050 0.000 0.866 129 N CB -0.062 38.446 38.487 0.035 0.000 0.980 129 N HN 0.109 nan 8.380 nan 0.000 0.430 130 R N 1.002 121.530 120.500 0.048 0.000 2.115 130 R HA 0.062 4.417 4.340 0.025 0.000 0.226 130 R C 2.151 178.498 176.300 0.079 0.000 1.100 130 R CA 0.323 56.452 56.100 0.048 0.000 0.980 130 R CB -0.367 29.946 30.300 0.022 0.000 0.875 130 R HN 0.328 nan 8.270 nan 0.000 0.445 131 I N 0.531 121.158 120.570 0.095 0.000 2.202 131 I HA -0.278 3.907 4.170 0.025 0.000 0.242 131 I C 2.802 179.074 176.117 0.258 0.000 1.091 131 I CA 1.058 62.460 61.300 0.171 0.000 1.368 131 I CB -0.329 37.761 38.000 0.150 0.000 1.058 131 I HN 0.145 nan 8.210 nan 0.000 0.410 132 Q N 1.253 121.158 119.800 0.174 0.000 2.030 132 Q HA -0.262 4.093 4.340 0.025 0.000 0.204 132 Q C 2.027 178.104 176.000 0.128 0.000 0.986 132 Q CA 2.015 57.906 55.803 0.147 0.000 0.843 132 Q CB -0.101 28.697 28.738 0.100 0.000 0.904 132 Q HN 0.553 nan 8.270 nan 0.000 0.420 133 E N 0.304 120.566 120.200 0.104 0.000 2.118 133 E HA -0.203 4.162 4.350 0.025 0.000 0.195 133 E C 2.001 178.662 176.600 0.102 0.000 0.992 133 E CA 1.115 57.565 56.400 0.083 0.000 0.804 133 E CB -0.178 29.558 29.700 0.061 0.000 0.741 133 E HN 0.171 nan 8.360 nan 0.000 0.458 134 L N 0.984 122.294 121.223 0.145 0.000 1.994 134 L HA -0.123 4.232 4.340 0.025 0.000 0.208 134 L C 2.218 179.196 176.870 0.180 0.000 1.071 134 L CA 2.166 57.114 54.840 0.179 0.000 0.745 134 L CB -0.881 41.326 42.059 0.246 0.000 0.892 134 L HN 0.073 nan 8.230 nan 0.000 0.431 135 A N -1.045 121.909 122.820 0.223 0.000 1.892 135 A HA -0.335 4.001 4.320 0.025 0.000 0.218 135 A C 2.575 180.246 177.584 0.145 0.000 1.188 135 A CA 2.084 54.185 52.037 0.106 0.000 0.631 135 A CB -1.745 17.312 19.000 0.096 0.000 0.822 135 A HN 0.733 nan 8.150 nan 0.000 0.447 136 C N 0.276 119.636 119.300 0.100 0.000 2.432 136 C HA -0.103 4.372 4.460 0.025 0.000 0.277 136 C C 3.359 178.374 174.990 0.042 0.000 1.249 136 C CA 2.011 61.060 59.018 0.052 0.000 1.725 136 C CB -1.352 26.412 27.740 0.040 0.000 2.028 136 C HN 0.755 nan 8.230 nan 0.000 0.477 137 S N 0.698 116.431 115.700 0.055 0.000 2.383 137 S HA -0.080 4.406 4.470 0.025 0.000 0.227 137 S C 1.833 176.463 174.600 0.050 0.000 1.026 137 S CA 1.601 59.827 58.200 0.043 0.000 0.981 137 S CB -0.819 62.406 63.200 0.042 0.000 0.818 137 S HN 0.676 nan 8.310 nan 0.000 0.472 138 L N 0.833 122.099 121.223 0.070 0.000 2.012 138 L HA -0.055 4.300 4.340 0.025 0.000 0.210 138 L C 2.641 179.595 176.870 0.140 0.000 1.073 138 L CA 1.505 56.401 54.840 0.093 0.000 0.748 138 L CB -0.572 41.501 42.059 0.024 0.000 0.891 138 L HN 0.313 nan 8.230 nan 0.000 0.431 139 I N -0.563 120.083 120.570 0.127 0.000 2.252 139 I HA -0.260 3.925 4.170 0.025 0.000 0.245 139 I C 2.590 178.634 176.117 -0.122 0.000 1.102 139 I CA 1.019 62.279 61.300 -0.066 0.000 1.385 139 I CB -0.220 37.662 38.000 -0.196 0.000 1.064 139 I HN 0.251 nan 8.210 nan 0.000 0.414 140 E N 1.245 121.408 120.200 -0.061 0.000 2.110 140 E HA -0.222 4.143 4.350 0.025 0.000 0.193 140 E C 2.221 178.816 176.600 -0.008 0.000 0.988 140 E CA 1.851 58.221 56.400 -0.049 0.000 0.804 140 E CB -0.228 29.457 29.700 -0.025 0.000 0.745 140 E HN 0.477 nan 8.360 nan 0.000 0.458 141 S N -0.676 115.035 115.700 0.018 0.000 2.423 141 S HA -0.082 4.403 4.470 0.025 0.000 0.231 141 S C 1.950 176.590 174.600 0.067 0.000 1.014 141 S CA 0.999 59.223 58.200 0.040 0.000 0.965 141 S CB -0.318 62.908 63.200 0.044 0.000 0.785 141 S HN 0.341 nan 8.310 nan 0.000 0.495 142 L N 0.402 121.674 121.223 0.083 0.000 2.253 142 L HA 0.250 4.605 4.340 0.025 0.000 0.205 142 L C 2.984 180.030 176.870 0.293 0.000 1.078 142 L CA 0.517 55.467 54.840 0.184 0.000 0.805 142 L CB -0.479 41.717 42.059 0.229 0.000 0.963 142 L HN 0.265 nan 8.230 nan 0.000 0.459 143 R N 1.073 121.648 120.500 0.125 0.000 2.113 143 R HA -0.195 4.160 4.340 0.025 0.000 0.244 143 R C -0.669 175.848 176.300 0.362 0.000 1.142 143 R CA 2.021 58.213 56.100 0.154 0.000 0.953 143 R CB -1.135 29.104 30.300 -0.100 0.000 0.860 143 R HN 0.251 nan 8.270 nan 0.000 0.438 144 P HA -0.030 nan 4.420 nan 0.000 0.233 144 P C 0.401 177.734 177.300 0.055 0.000 1.167 144 P CA 1.009 64.176 63.100 0.112 0.000 0.770 144 P CB 0.053 31.786 31.700 0.055 0.000 0.837 145 Q N -1.235 118.594 119.800 0.049 0.000 2.389 145 Q HA 0.140 4.496 4.340 0.025 0.000 0.204 145 Q C 1.500 177.295 176.000 -0.341 0.000 0.944 145 Q CA 0.718 56.464 55.803 -0.096 0.000 0.908 145 Q CB -0.385 28.321 28.738 -0.053 0.000 1.002 145 Q HN 0.198 nan 8.270 nan 0.000 0.493 146 G N 1.645 110.037 108.800 -0.680 0.000 2.168 146 G HA2 -0.327 3.648 3.960 0.025 0.000 0.263 146 G HA3 -0.327 3.648 3.960 0.025 0.000 0.263 146 G C -0.046 173.871 174.900 -1.639 0.000 0.977 146 G CA 0.848 45.108 45.100 -1.398 0.000 0.659 146 G HN 0.460 nan 8.290 nan 0.000 0.533 147 Q N -1.605 117.339 119.800 -1.427 0.000 2.527 147 Q HA 0.629 4.984 4.340 0.025 0.000 0.280 147 Q C -0.377 175.492 176.000 -0.218 0.000 0.977 147 Q CA -0.719 54.629 55.803 -0.758 0.000 0.837 147 Q CB 1.593 30.130 28.738 -0.336 0.000 1.454 147 Q HN 1.366 nan 8.270 nan 0.000 0.387 148 C N -0.270 119.112 119.300 0.137 0.000 3.321 148 C HA 0.687 5.162 4.460 0.025 0.000 0.329 148 C C -1.358 173.761 174.990 0.215 0.000 1.394 148 C CA -0.940 58.228 59.018 0.250 0.000 1.291 148 C CB 1.400 29.415 27.740 0.457 0.000 1.606 148 C HN 0.977 nan 8.230 nan 0.000 0.463 149 N N 0.700 119.498 118.700 0.163 0.000 2.469 149 N HA 0.252 5.007 4.740 0.025 0.000 0.239 149 N C 0.109 175.716 175.510 0.162 0.000 1.053 149 N CA -1.117 52.019 53.050 0.143 0.000 0.937 149 N CB 0.245 38.780 38.487 0.080 0.000 1.163 149 N HN 0.770 nan 8.380 nan 0.000 0.509 150 F N 3.492 123.480 119.950 0.063 0.000 2.126 150 F HA -0.189 4.257 4.527 -0.135 0.000 0.299 150 F C 1.792 177.608 175.800 0.026 0.000 1.096 150 F CA 1.648 59.659 58.000 0.018 0.000 1.255 150 F CB -0.334 38.561 39.000 -0.174 0.000 0.997 150 F HN 0.411 nan 8.300 nan 0.000 0.479 151 T N -0.257 114.311 114.554 0.023 0.000 2.652 151 T HA -0.271 4.094 4.350 0.025 0.000 0.267 151 T C 1.706 176.335 174.700 -0.118 0.000 1.039 151 T CA 1.887 63.948 62.100 -0.065 0.000 1.153 151 T CB -0.392 68.474 68.868 -0.004 0.000 0.863 151 T HN 0.335 nan 8.240 nan 0.000 0.428 152 E N 0.943 121.111 120.200 -0.053 0.000 2.107 152 E HA -0.107 4.258 4.350 0.025 0.000 0.191 152 E C 1.627 178.198 176.600 -0.047 0.000 0.982 152 E CA 1.172 57.549 56.400 -0.039 0.000 0.809 152 E CB -0.086 29.613 29.700 -0.002 0.000 0.756 152 E HN 0.378 nan 8.360 nan 0.000 0.459 153 D N -1.471 118.909 120.400 -0.033 0.000 2.327 153 D HA -0.032 4.623 4.640 0.025 0.000 0.205 153 D C 0.978 177.275 176.300 -0.005 0.000 0.989 153 D CA 0.576 54.584 54.000 0.013 0.000 0.873 153 D CB 0.195 41.055 40.800 0.099 0.000 0.955 153 D HN 0.270 nan 8.370 nan 0.000 0.515 154 Y N 0.703 120.827 120.300 -0.293 0.000 2.769 154 Y HA 0.374 4.970 4.550 0.077 0.000 0.266 154 Y C 2.139 177.784 175.900 -0.425 0.000 1.091 154 Y CA 0.695 58.572 58.100 -0.372 0.000 1.272 154 Y CB -0.107 38.050 38.460 -0.505 0.000 1.469 154 Y HN -0.130 nan 8.280 nan 0.000 0.475 155 A N 0.978 123.498 122.820 -0.500 0.000 1.858 155 A HA -0.157 4.178 4.320 0.025 0.000 0.216 155 A C 1.973 179.490 177.584 -0.111 0.000 1.190 155 A CA 2.055 53.934 52.037 -0.265 0.000 0.617 155 A CB -0.744 18.094 19.000 -0.270 0.000 0.827 155 A HN 0.611 nan 8.150 nan 0.000 0.443 156 E N -0.535 119.592 120.200 -0.122 0.000 2.051 156 E HA -0.154 4.211 4.350 0.025 0.000 0.192 156 E C -0.492 176.074 176.600 -0.057 0.000 0.991 156 E CA 1.482 57.841 56.400 -0.067 0.000 0.799 156 E CB -1.122 28.543 29.700 -0.059 0.000 0.748 156 E HN 0.471 nan 8.360 nan 0.000 0.449 157 P HA -0.131 nan 4.420 nan 0.000 0.222 157 P C 0.992 178.279 177.300 -0.022 0.000 1.147 157 P CA 0.789 63.857 63.100 -0.054 0.000 0.790 157 P CB -0.043 31.614 31.700 -0.072 0.000 0.780 158 F N 2.172 121.965 119.950 -0.261 0.000 2.053 158 F HA 0.010 4.567 4.527 0.051 0.000 0.292 158 F C -0.915 174.822 175.800 -0.104 0.000 1.125 158 F CA 1.022 58.861 58.000 -0.269 0.000 1.193 158 F CB -1.730 36.998 39.000 -0.454 0.000 0.996 158 F HN -0.036 nan 8.300 nan 0.000 0.470 159 P HA -0.108 nan 4.420 nan 0.000 0.220 159 P C 2.307 179.545 177.300 -0.104 0.000 1.152 159 P CA 1.436 64.388 63.100 -0.245 0.000 0.812 159 P CB -0.158 31.487 31.700 -0.093 0.000 0.792 160 I N -0.183 120.354 120.570 -0.055 0.000 2.264 160 I HA -0.233 3.952 4.170 0.025 0.000 0.248 160 I C 2.609 178.750 176.117 0.040 0.000 1.111 160 I CA 1.472 62.772 61.300 0.001 0.000 1.382 160 I CB -0.029 37.958 38.000 -0.022 0.000 1.060 160 I HN -0.221 nan 8.210 nan 0.000 0.418 161 R N 0.187 120.675 120.500 -0.019 0.000 2.092 161 R HA -0.078 4.277 4.340 0.025 0.000 0.231 161 R C 2.246 178.523 176.300 -0.039 0.000 1.119 161 R CA 1.501 57.593 56.100 -0.013 0.000 0.970 161 R CB -0.228 30.064 30.300 -0.013 0.000 0.864 161 R HN 0.408 nan 8.270 nan 0.000 0.440 162 I N -0.243 120.258 120.570 -0.115 0.000 2.252 162 I HA -0.283 3.902 4.170 0.025 0.000 0.245 162 I C 2.038 178.131 176.117 -0.039 0.000 1.102 162 I CA 1.084 62.311 61.300 -0.123 0.000 1.385 162 I CB -0.247 37.607 38.000 -0.244 0.000 1.064 162 I HN 0.098 nan 8.210 nan 0.000 0.414 163 F N 1.529 121.419 119.950 -0.100 0.000 2.091 163 F HA -0.313 4.228 4.527 0.023 0.000 0.299 163 F C 2.533 178.315 175.800 -0.030 0.000 1.103 163 F CA 1.762 59.728 58.000 -0.057 0.000 1.228 163 F CB -0.149 38.822 39.000 -0.049 0.000 0.984 163 F HN -0.051 nan 8.300 nan 0.000 0.477 164 M N -0.048 119.578 119.600 0.042 0.000 2.108 164 M HA -0.235 4.260 4.480 0.025 0.000 0.261 164 M C 2.396 178.622 176.300 -0.123 0.000 1.066 164 M CA 1.325 56.610 55.300 -0.025 0.000 1.107 164 M CB -1.755 30.878 32.600 0.055 0.000 1.356 164 M HN 0.317 nan 8.290 nan 0.000 0.406 165 L N 0.366 121.528 121.223 -0.102 0.000 1.989 165 L HA -0.225 4.130 4.340 0.025 0.000 0.211 165 L C 2.372 179.150 176.870 -0.154 0.000 1.071 165 L CA 1.777 56.557 54.840 -0.100 0.000 0.749 165 L CB -0.647 41.371 42.059 -0.068 0.000 0.890 165 L HN 0.276 nan 8.230 nan 0.000 0.431 166 L N 0.228 121.320 121.223 -0.218 0.000 1.990 166 L HA -0.221 4.134 4.340 0.025 0.000 0.213 166 L C 2.508 179.188 176.870 -0.317 0.000 1.072 166 L CA 1.705 56.392 54.840 -0.256 0.000 0.755 166 L CB -0.599 41.278 42.059 -0.303 0.000 0.889 166 L HN 0.360 nan 8.230 nan 0.000 0.432 167 A N -0.691 121.823 122.820 -0.510 0.000 2.251 167 A HA 0.307 4.642 4.320 0.025 0.000 0.209 167 A C 1.525 178.986 177.584 -0.205 0.000 1.187 167 A CA 0.508 52.278 52.037 -0.445 0.000 0.823 167 A CB -0.546 17.983 19.000 -0.785 0.000 0.846 167 A HN 0.508 nan 8.150 nan 0.000 0.486 168 G N -0.195 108.513 108.800 -0.155 0.000 2.366 168 G HA2 -0.227 3.748 3.960 0.025 0.000 0.299 168 G HA3 -0.227 3.748 3.960 0.025 0.000 0.299 168 G C -0.077 174.803 174.900 -0.033 0.000 1.020 168 G CA 0.669 45.724 45.100 -0.075 0.000 1.026 168 G HN 0.482 nan 8.290 nan 0.000 0.512 169 L N 0.358 121.572 121.223 -0.015 0.000 2.344 169 L HA 0.591 4.946 4.340 0.025 0.000 0.272 169 L C -1.610 175.299 176.870 0.064 0.000 1.035 169 L CA -2.433 52.446 54.840 0.064 0.000 0.807 169 L CB 1.722 43.874 42.059 0.155 0.000 1.237 169 L HN 0.008 nan 8.230 nan 0.000 0.442 170 P HA 0.162 nan 4.420 nan 0.000 0.284 170 P C 0.087 177.429 177.300 0.071 0.000 1.253 170 P CA -0.458 62.680 63.100 0.063 0.000 0.800 170 P CB 1.042 32.778 31.700 0.059 0.000 0.961 171 E N 1.138 121.367 120.200 0.049 0.000 2.147 171 E HA -0.253 4.112 4.350 0.025 0.000 0.199 171 E C 1.078 177.708 176.600 0.051 0.000 1.005 171 E CA 1.716 58.143 56.400 0.045 0.000 0.810 171 E CB 0.020 29.739 29.700 0.031 0.000 0.736 171 E HN 0.560 nan 8.360 nan 0.000 0.460 172 E N 0.562 120.793 120.200 0.051 0.000 2.333 172 E HA -0.150 4.216 4.350 0.025 0.000 0.198 172 E C 1.268 177.911 176.600 0.072 0.000 1.007 172 E CA 0.815 57.245 56.400 0.050 0.000 0.845 172 E CB -0.028 29.696 29.700 0.041 0.000 0.766 172 E HN 0.192 nan 8.360 nan 0.000 0.507 173 D N -0.399 120.061 120.400 0.100 0.000 2.323 173 D HA 0.020 4.675 4.640 0.025 0.000 0.209 173 D C 1.568 177.922 176.300 0.090 0.000 0.973 173 D CA 0.247 54.330 54.000 0.140 0.000 0.874 173 D CB 0.032 40.966 40.800 0.224 0.000 0.930 173 D HN 0.210 nan 8.370 nan 0.000 0.521 174 I N 1.365 121.974 120.570 0.064 0.000 2.163 174 I HA -0.231 3.954 4.170 0.025 0.000 0.243 174 I C -0.621 175.510 176.117 0.024 0.000 1.085 174 I CA 1.281 62.602 61.300 0.034 0.000 1.347 174 I CB -1.102 36.917 38.000 0.031 0.000 1.044 174 I HN 0.027 nan 8.210 nan 0.000 0.408 175 P HA -0.186 nan 4.420 nan 0.000 0.216 175 P C 1.450 178.797 177.300 0.079 0.000 1.153 175 P CA 1.567 64.697 63.100 0.049 0.000 0.848 175 P CB -0.065 31.663 31.700 0.046 0.000 0.787 176 H N -0.632 118.433 119.070 -0.008 0.000 2.321 176 H HA -0.101 4.470 4.556 0.025 0.000 0.300 176 H C 1.771 177.079 175.328 -0.034 0.000 1.087 176 H CA 1.354 57.403 56.048 0.001 0.000 1.319 176 H CB -0.979 28.780 29.762 -0.003 0.000 1.379 176 H HN -0.147 nan 8.280 nan 0.000 0.501 177 L N 1.016 122.104 121.223 -0.225 0.000 2.046 177 L HA -0.129 4.226 4.340 0.025 0.000 0.208 177 L C 2.380 179.104 176.870 -0.243 0.000 1.077 177 L CA 1.737 56.348 54.840 -0.383 0.000 0.747 177 L CB -0.821 41.040 42.059 -0.331 0.000 0.896 177 L HN 0.244 nan 8.230 nan 0.000 0.432 178 K N -1.348 118.977 120.400 -0.125 0.000 2.032 178 K HA -0.272 4.063 4.320 0.025 0.000 0.209 178 K C 2.307 178.864 176.600 -0.072 0.000 1.048 178 K CA 1.993 58.231 56.287 -0.082 0.000 0.927 178 K CB -0.532 31.951 32.500 -0.030 0.000 0.712 178 K HN 0.409 nan 8.250 nan 0.000 0.441 179 Y N 1.612 121.817 120.300 -0.158 0.000 2.165 179 Y HA -0.214 4.351 4.550 0.024 0.000 0.286 179 Y C 1.984 177.770 175.900 -0.190 0.000 1.155 179 Y CA 1.573 59.585 58.100 -0.146 0.000 1.164 179 Y CB -0.355 38.036 38.460 -0.114 0.000 0.978 179 Y HN -0.004 nan 8.280 nan 0.000 0.513 180 L N -0.270 120.735 121.223 -0.363 0.000 2.056 180 L HA -0.198 4.157 4.340 0.025 0.000 0.207 180 L C 2.681 179.344 176.870 -0.345 0.000 1.078 180 L CA 1.949 56.529 54.840 -0.434 0.000 0.749 180 L CB -1.123 40.708 42.059 -0.380 0.000 0.901 180 L HN 0.413 nan 8.230 nan 0.000 0.433 181 T N -3.944 110.450 114.554 -0.266 0.000 2.777 181 T HA -0.157 4.208 4.350 0.025 0.000 0.266 181 T C 1.513 176.109 174.700 -0.173 0.000 1.040 181 T CA 1.179 63.164 62.100 -0.193 0.000 1.141 181 T CB -0.402 68.368 68.868 -0.164 0.000 0.868 181 T HN 0.168 nan 8.240 nan 0.000 0.444 182 D N 1.483 121.774 120.400 -0.181 0.000 2.158 182 D HA -0.115 4.540 4.640 0.025 0.000 0.197 182 D C 2.368 178.553 176.300 -0.193 0.000 0.995 182 D CA 1.117 55.025 54.000 -0.153 0.000 0.846 182 D CB -0.423 40.303 40.800 -0.123 0.000 0.941 182 D HN 0.541 nan 8.370 nan 0.000 0.456 183 Q N -0.510 119.103 119.800 -0.312 0.000 2.181 183 Q HA -0.135 4.220 4.340 0.025 0.000 0.205 183 Q C 2.146 178.008 176.000 -0.231 0.000 0.980 183 Q CA 0.915 56.525 55.803 -0.322 0.000 0.862 183 Q CB -0.078 28.369 28.738 -0.486 0.000 0.905 183 Q HN 0.364 nan 8.270 nan 0.000 0.429 184 M N -0.219 119.249 119.600 -0.221 0.000 2.160 184 M HA -0.113 4.382 4.480 0.025 0.000 0.264 184 M C 2.022 178.286 176.300 -0.059 0.000 1.073 184 M CA 1.855 57.044 55.300 -0.184 0.000 1.142 184 M CB 0.139 32.612 32.600 -0.210 0.000 1.358 184 M HN 0.177 nan 8.290 nan 0.000 0.422 185 T N -2.568 111.955 114.554 -0.051 0.000 3.037 185 T HA 0.125 4.491 4.350 0.025 0.000 0.252 185 T C 1.266 175.950 174.700 -0.026 0.000 1.073 185 T CA -0.065 62.026 62.100 -0.014 0.000 1.091 185 T CB -0.109 68.756 68.868 -0.006 0.000 0.935 185 T HN 0.334 nan 8.240 nan 0.000 0.488 186 R N 2.706 123.178 120.500 -0.047 0.000 2.860 186 R HA 0.321 4.676 4.340 0.025 0.000 0.282 186 R C -2.745 173.524 176.300 -0.052 0.000 1.408 186 R CA -1.872 54.205 56.100 -0.038 0.000 1.636 186 R CB 0.663 30.941 30.300 -0.038 0.000 1.187 186 R HN 0.308 nan 8.270 nan 0.000 0.611 187 P HA 0.104 nan 4.420 nan 0.000 0.276 187 P C -0.551 176.715 177.300 -0.058 0.000 1.230 187 P CA -0.143 62.919 63.100 -0.063 0.000 0.776 187 P CB 1.169 32.833 31.700 -0.059 0.000 0.888 188 D N 1.142 121.510 120.400 -0.053 0.000 2.349 188 D HA 0.131 4.786 4.640 0.025 0.000 0.214 188 D C 1.347 177.621 176.300 -0.042 0.000 1.063 188 D CA 0.171 54.146 54.000 -0.041 0.000 0.847 188 D CB -0.394 40.388 40.800 -0.029 0.000 0.933 188 D HN 0.606 nan 8.370 nan 0.000 0.513 189 G N 0.320 109.089 108.800 -0.051 0.000 2.175 189 G HA2 -0.361 3.614 3.960 0.025 0.000 0.244 189 G HA3 -0.361 3.614 3.960 0.025 0.000 0.244 189 G C 1.229 176.108 174.900 -0.035 0.000 0.982 189 G CA 0.703 45.775 45.100 -0.047 0.000 0.641 189 G HN 0.640 nan 8.290 nan 0.000 0.527 190 S N -0.427 115.254 115.700 -0.032 0.000 2.461 190 S HA 0.406 4.891 4.470 0.025 0.000 0.228 190 S C 1.144 175.729 174.600 -0.025 0.000 1.005 190 S CA 1.301 59.487 58.200 -0.023 0.000 0.942 190 S CB -0.224 62.966 63.200 -0.017 0.000 0.776 190 S HN 1.520 nan 8.310 nan 0.000 0.514 191 M N 1.003 120.580 119.600 -0.038 0.000 2.501 191 M HA 0.541 5.036 4.480 0.025 0.000 0.293 191 M C -0.523 175.756 176.300 -0.035 0.000 1.192 191 M CA -0.840 54.436 55.300 -0.040 0.000 0.886 191 M CB 1.729 34.294 32.600 -0.059 0.000 1.710 191 M HN 0.054 nan 8.290 nan 0.000 0.457 192 T N -0.607 113.937 114.554 -0.017 0.000 2.855 192 T HA 0.145 4.511 4.350 0.025 0.000 0.314 192 T C 0.639 175.352 174.700 0.020 0.000 1.077 192 T CA -0.168 61.943 62.100 0.018 0.000 1.095 192 T CB 0.601 69.491 68.868 0.038 0.000 0.987 192 T HN 0.680 nan 8.240 nan 0.000 0.546 193 F N 1.972 121.889 119.950 -0.055 0.000 2.120 193 F HA -0.077 4.464 4.527 0.024 0.000 0.300 193 F C 2.518 178.281 175.800 -0.063 0.000 1.095 193 F CA 1.960 59.924 58.000 -0.060 0.000 1.249 193 F CB -0.976 38.005 39.000 -0.032 0.000 0.995 193 F HN 0.757 nan 8.300 nan 0.000 0.480 194 A N -0.120 122.751 122.820 0.087 0.000 1.940 194 A HA -0.218 4.117 4.320 0.025 0.000 0.219 194 A C 2.076 179.585 177.584 -0.125 0.000 1.176 194 A CA 1.968 54.006 52.037 0.001 0.000 0.631 194 A CB -0.827 18.230 19.000 0.094 0.000 0.814 194 A HN 0.604 nan 8.150 nan 0.000 0.446 195 E N -0.405 119.730 120.200 -0.108 0.000 2.107 195 E HA 0.012 4.377 4.350 0.025 0.000 0.191 195 E C 2.292 178.783 176.600 -0.181 0.000 0.982 195 E CA 0.804 57.142 56.400 -0.103 0.000 0.809 195 E CB -0.248 29.417 29.700 -0.060 0.000 0.756 195 E HN 0.614 nan 8.360 nan 0.000 0.459 196 A N 1.687 124.341 122.820 -0.277 0.000 1.898 196 A HA -0.210 4.125 4.320 0.025 0.000 0.216 196 A C 2.060 179.381 177.584 -0.439 0.000 1.181 196 A CA 1.444 53.275 52.037 -0.344 0.000 0.620 196 A CB -0.328 18.444 19.000 -0.380 0.000 0.819 196 A HN 0.049 nan 8.150 nan 0.000 0.442 197 K N -0.469 119.546 120.400 -0.641 0.000 2.057 197 K HA -0.179 4.156 4.320 0.025 0.000 0.207 197 K C 1.827 178.099 176.600 -0.546 0.000 1.049 197 K CA 1.517 57.368 56.287 -0.726 0.000 0.931 197 K CB -0.119 31.875 32.500 -0.843 0.000 0.714 197 K HN 0.386 nan 8.250 nan 0.000 0.440 198 E N 0.448 120.486 120.200 -0.270 0.000 2.051 198 E HA -0.169 4.196 4.350 0.025 0.000 0.192 198 E C 1.996 178.597 176.600 0.001 0.000 0.991 198 E CA 1.157 57.531 56.400 -0.044 0.000 0.799 198 E CB -0.332 29.378 29.700 0.017 0.000 0.748 198 E HN 0.421 nan 8.360 nan 0.000 0.449 199 A N 1.528 124.316 122.820 -0.052 0.000 1.892 199 A HA -0.207 4.128 4.320 0.025 0.000 0.218 199 A C 2.285 179.884 177.584 0.025 0.000 1.188 199 A CA 1.660 53.696 52.037 -0.001 0.000 0.631 199 A CB -0.745 18.227 19.000 -0.046 0.000 0.822 199 A HN 0.254 nan 8.150 nan 0.000 0.447 200 L N -1.552 119.627 121.223 -0.074 0.000 2.017 200 L HA -0.152 4.204 4.340 0.025 0.000 0.208 200 L C 2.330 179.303 176.870 0.172 0.000 1.073 200 L CA 1.962 56.789 54.840 -0.022 0.000 0.745 200 L CB -0.943 41.037 42.059 -0.131 0.000 0.894 200 L HN 0.456 nan 8.230 nan 0.000 0.432 201 Y N 0.496 120.851 120.300 0.092 0.000 2.151 201 Y HA -0.259 4.306 4.550 0.026 0.000 0.284 201 Y C 2.505 178.465 175.900 0.101 0.000 1.166 201 Y CA 1.279 59.438 58.100 0.098 0.000 1.163 201 Y CB -1.265 37.239 38.460 0.073 0.000 0.974 201 Y HN 0.330 nan 8.280 nan 0.000 0.511 202 D N -1.411 119.145 120.400 0.260 0.000 2.190 202 D HA -0.233 4.422 4.640 0.025 0.000 0.200 202 D C 2.025 178.450 176.300 0.208 0.000 0.992 202 D CA 1.313 55.427 54.000 0.191 0.000 0.854 202 D CB -0.700 40.198 40.800 0.163 0.000 0.936 202 D HN 0.458 nan 8.370 nan 0.000 0.462 203 Y N 0.955 121.343 120.300 0.147 0.000 2.184 203 Y HA -0.066 4.500 4.550 0.027 0.000 0.290 203 Y C 2.135 178.112 175.900 0.129 0.000 1.129 203 Y CA 1.205 59.398 58.100 0.155 0.000 1.144 203 Y CB -0.313 38.244 38.460 0.162 0.000 0.995 203 Y HN -0.107 nan 8.280 nan 0.000 0.513 204 L N -0.375 120.974 121.223 0.210 0.000 2.056 204 L HA -0.212 4.143 4.340 0.025 0.000 0.207 204 L C 2.406 179.275 176.870 -0.001 0.000 1.078 204 L CA 1.321 56.221 54.840 0.101 0.000 0.749 204 L CB -0.634 41.565 42.059 0.234 0.000 0.901 204 L HN 0.288 nan 8.230 nan 0.000 0.433 205 I N 0.101 120.690 120.570 0.032 0.000 2.074 205 I HA -0.302 3.883 4.170 0.025 0.000 0.238 205 I C -0.303 175.792 176.117 -0.036 0.000 1.037 205 I CA 2.022 63.319 61.300 -0.005 0.000 1.301 205 I CB -1.426 36.582 38.000 0.013 0.000 1.016 205 I HN 0.228 nan 8.210 nan 0.000 0.400 206 P HA -0.140 nan 4.420 nan 0.000 0.216 206 P C 1.798 179.048 177.300 -0.083 0.000 1.150 206 P CA 1.581 64.641 63.100 -0.066 0.000 0.837 206 P CB -0.081 31.572 31.700 -0.078 0.000 0.786 207 I N -1.471 119.023 120.570 -0.127 0.000 2.315 207 I HA -0.203 3.983 4.170 0.025 0.000 0.248 207 I C 2.232 178.316 176.117 -0.055 0.000 1.117 207 I CA 1.243 62.477 61.300 -0.110 0.000 1.404 207 I CB -0.488 37.416 38.000 -0.161 0.000 1.071 207 I HN -0.126 nan 8.210 nan 0.000 0.419 208 I N 0.534 121.079 120.570 -0.040 0.000 2.202 208 I HA -0.289 3.896 4.170 0.025 0.000 0.242 208 I C 2.640 178.742 176.117 -0.025 0.000 1.091 208 I CA 1.398 62.685 61.300 -0.023 0.000 1.368 208 I CB -0.375 37.614 38.000 -0.017 0.000 1.058 208 I HN 0.251 nan 8.210 nan 0.000 0.410 209 E N 0.822 121.005 120.200 -0.029 0.000 2.048 209 E HA -0.344 4.021 4.350 0.025 0.000 0.202 209 E C 2.206 178.792 176.600 -0.024 0.000 1.021 209 E CA 1.955 58.340 56.400 -0.025 0.000 0.825 209 E CB -0.106 29.578 29.700 -0.026 0.000 0.756 209 E HN 0.498 nan 8.360 nan 0.000 0.454 210 Q N -0.382 119.400 119.800 -0.030 0.000 2.133 210 Q HA -0.198 4.158 4.340 0.025 0.000 0.208 210 Q C 2.204 178.190 176.000 -0.023 0.000 0.991 210 Q CA 1.871 57.658 55.803 -0.028 0.000 0.867 210 Q CB -0.100 28.617 28.738 -0.035 0.000 0.911 210 Q HN 0.209 nan 8.270 nan 0.000 0.417 211 R N -0.586 119.900 120.500 -0.023 0.000 2.280 211 R HA 0.122 4.477 4.340 0.025 0.000 0.195 211 R C 1.970 178.260 176.300 -0.016 0.000 0.935 211 R CA 0.064 56.152 56.100 -0.020 0.000 1.033 211 R CB 0.235 30.523 30.300 -0.020 0.000 0.964 211 R HN 0.112 nan 8.270 nan 0.000 0.489 212 R N 0.422 120.913 120.500 -0.016 0.000 2.093 212 R HA -0.052 4.303 4.340 0.025 0.000 0.224 212 R C 2.239 178.530 176.300 -0.014 0.000 1.101 212 R CA 0.996 57.088 56.100 -0.014 0.000 0.979 212 R CB 0.008 30.301 30.300 -0.013 0.000 0.877 212 R HN 0.182 nan 8.270 nan 0.000 0.441 213 Q N 1.055 120.846 119.800 -0.015 0.000 2.083 213 Q HA -0.066 4.289 4.340 0.025 0.000 0.198 213 Q C -0.053 175.939 176.000 -0.014 0.000 0.969 213 Q CA 1.255 57.050 55.803 -0.014 0.000 0.838 213 Q CB 0.461 29.190 28.738 -0.014 0.000 0.900 213 Q HN 0.080 nan 8.270 nan 0.000 0.436 214 K N 1.906 122.297 120.400 -0.015 0.000 2.679 214 K HA 0.364 4.699 4.320 0.025 0.000 0.188 214 K C -2.574 174.017 176.600 -0.016 0.000 1.055 214 K CA -1.623 54.655 56.287 -0.015 0.000 1.006 214 K CB 1.808 34.299 32.500 -0.015 0.000 1.317 214 K HN 0.156 nan 8.250 nan 0.000 0.584 215 P HA 0.058 nan 4.420 nan 0.000 0.276 215 P C 0.025 177.314 177.300 -0.018 0.000 1.230 215 P CA 0.028 63.118 63.100 -0.017 0.000 0.776 215 P CB 1.548 33.238 31.700 -0.016 0.000 0.888 216 G N 1.499 110.287 108.800 -0.020 0.000 2.849 216 G HA2 0.414 4.389 3.960 0.025 0.000 0.174 216 G HA3 0.414 4.389 3.960 0.025 0.000 0.174 216 G C 0.440 175.326 174.900 -0.024 0.000 1.370 216 G CA -0.100 44.987 45.100 -0.022 0.000 1.040 216 G HN 0.471 nan 8.290 nan 0.000 0.582 217 T N -1.325 113.212 114.554 -0.028 0.000 3.084 217 T HA 0.197 4.562 4.350 0.025 0.000 0.270 217 T C 0.417 175.093 174.700 -0.040 0.000 1.008 217 T CA 0.287 62.369 62.100 -0.030 0.000 0.900 217 T CB -0.257 68.594 68.868 -0.027 0.000 1.084 217 T HN 0.578 nan 8.240 nan 0.000 0.538 218 D N 1.292 121.664 120.400 -0.048 0.000 2.363 218 D HA 0.225 4.881 4.640 0.025 0.000 0.240 218 D C 1.472 177.730 176.300 -0.069 0.000 1.236 218 D CA 0.002 53.960 54.000 -0.070 0.000 0.927 218 D CB 1.162 41.916 40.800 -0.077 0.000 1.150 218 D HN 0.125 nan 8.370 nan 0.000 0.458 219 A N 0.970 123.730 122.820 -0.100 0.000 1.972 219 A HA -0.132 4.203 4.320 0.025 0.000 0.219 219 A C 2.352 179.910 177.584 -0.043 0.000 1.169 219 A CA 0.978 52.967 52.037 -0.079 0.000 0.635 219 A CB -0.671 18.256 19.000 -0.121 0.000 0.810 219 A HN 0.651 nan 8.150 nan 0.000 0.446 220 I N -0.793 119.749 120.570 -0.046 0.000 2.406 220 I HA -0.150 4.035 4.170 0.025 0.000 0.249 220 I C 2.571 178.684 176.117 -0.007 0.000 1.122 220 I CA 1.088 62.385 61.300 -0.005 0.000 1.431 220 I CB -0.199 37.808 38.000 0.012 0.000 1.087 220 I HN 0.206 nan 8.210 nan 0.000 0.424 221 S N 1.009 116.696 115.700 -0.020 0.000 2.355 221 S HA -0.094 4.391 4.470 0.025 0.000 0.222 221 S C 2.036 176.627 174.600 -0.015 0.000 1.031 221 S CA 1.208 59.398 58.200 -0.018 0.000 0.993 221 S CB -0.252 62.934 63.200 -0.023 0.000 0.859 221 S HN 0.310 nan 8.310 nan 0.000 0.453 222 I N 1.070 121.629 120.570 -0.019 0.000 2.163 222 I HA -0.174 4.012 4.170 0.025 0.000 0.243 222 I C 2.209 178.322 176.117 -0.007 0.000 1.085 222 I CA 1.017 62.307 61.300 -0.016 0.000 1.347 222 I CB -0.507 37.481 38.000 -0.020 0.000 1.044 222 I HN 0.158 nan 8.210 nan 0.000 0.408 223 V N 0.973 120.888 119.914 0.003 0.000 2.270 223 V HA -0.255 3.880 4.120 0.025 0.000 0.245 223 V C 2.615 178.721 176.094 0.020 0.000 1.043 223 V CA 2.054 64.366 62.300 0.020 0.000 1.014 223 V CB -0.886 30.958 31.823 0.035 0.000 0.645 223 V HN 0.502 nan 8.190 nan 0.000 0.447 224 A N -0.307 122.521 122.820 0.013 0.000 2.121 224 A HA -0.116 4.219 4.320 0.025 0.000 0.218 224 A C 1.723 179.308 177.584 0.003 0.000 1.154 224 A CA 1.426 53.469 52.037 0.010 0.000 0.679 224 A CB -0.392 18.610 19.000 0.003 0.000 0.795 224 A HN 0.629 nan 8.150 nan 0.000 0.458 225 N N -0.317 118.381 118.700 -0.004 0.000 2.204 225 N HA 0.109 4.865 4.740 0.025 0.000 0.219 225 N C 0.735 176.235 175.510 -0.016 0.000 1.151 225 N CA 0.499 53.542 53.050 -0.010 0.000 0.867 225 N CB 0.713 39.192 38.487 -0.013 0.000 1.043 225 N HN 0.387 nan 8.380 nan 0.000 0.516 226 G N 0.186 108.977 108.800 -0.016 0.000 2.616 226 G HA2 0.240 4.215 3.960 0.025 0.000 0.268 226 G HA3 0.240 4.215 3.960 0.025 0.000 0.268 226 G C -0.150 174.720 174.900 -0.049 0.000 1.213 226 G CA -0.202 44.879 45.100 -0.032 0.000 0.926 226 G HN 0.033 nan 8.290 nan 0.000 0.523 227 Q N -0.904 118.853 119.800 -0.071 0.000 2.312 227 Q HA 0.503 4.858 4.340 0.025 0.000 0.263 227 Q C -0.728 175.176 176.000 -0.160 0.000 0.995 227 Q CA -0.720 55.027 55.803 -0.094 0.000 0.853 227 Q CB 2.421 31.114 28.738 -0.076 0.000 1.300 227 Q HN 0.496 nan 8.270 nan 0.000 0.448 228 V N -0.392 119.395 119.914 -0.212 0.000 2.686 228 V HA 0.430 4.565 4.120 0.025 0.000 0.306 228 V C -0.170 175.755 176.094 -0.281 0.000 1.065 228 V CA -1.126 60.952 62.300 -0.369 0.000 0.894 228 V CB 1.785 33.144 31.823 -0.774 0.000 1.004 228 V HN 0.850 nan 8.190 nan 0.000 0.424 229 N N 2.942 121.491 118.700 -0.251 0.000 2.707 229 N HA -0.224 4.531 4.740 0.025 0.000 0.253 229 N C 1.274 176.724 175.510 -0.099 0.000 0.998 229 N CA 2.000 54.959 53.050 -0.152 0.000 0.751 229 N CB -1.154 37.253 38.487 -0.133 0.000 0.920 229 N HN 2.077 nan 8.380 nan 0.000 0.539 230 G N -1.636 107.108 108.800 -0.093 0.000 2.284 230 G HA2 -0.341 3.634 3.960 0.025 0.000 0.230 230 G HA3 -0.341 3.634 3.960 0.025 0.000 0.230 230 G C 0.115 174.982 174.900 -0.056 0.000 1.021 230 G CA 0.754 45.816 45.100 -0.063 0.000 0.619 230 G HN 0.857 nan 8.290 nan 0.000 0.510 231 R N -0.310 120.151 120.500 -0.064 0.000 2.869 231 R HA 0.786 5.141 4.340 0.025 0.000 0.263 231 R C -3.381 172.888 176.300 -0.052 0.000 1.066 231 R CA -2.366 53.706 56.100 -0.046 0.000 0.960 231 R CB -0.379 29.904 30.300 -0.029 0.000 1.221 231 R HN 0.107 nan 8.270 nan 0.000 0.474 232 P HA 0.130 nan 4.420 nan 0.000 0.271 232 P C -0.293 176.998 177.300 -0.016 0.000 1.216 232 P CA -0.313 62.770 63.100 -0.028 0.000 0.776 232 P CB 0.477 32.167 31.700 -0.017 0.000 0.881 233 I N 2.427 122.990 120.570 -0.010 0.000 2.752 233 I HA 0.017 4.203 4.170 0.025 0.000 0.287 233 I C 0.701 176.843 176.117 0.042 0.000 1.188 233 I CA 0.227 61.548 61.300 0.036 0.000 1.427 233 I CB 0.594 38.627 38.000 0.054 0.000 1.365 233 I HN 0.414 nan 8.210 nan 0.000 0.585 234 T N 2.477 117.068 114.554 0.063 0.000 2.904 234 T HA 0.166 4.531 4.350 0.025 0.000 0.290 234 T C 1.124 175.833 174.700 0.016 0.000 1.018 234 T CA -0.448 61.672 62.100 0.032 0.000 1.075 234 T CB 1.506 70.391 68.868 0.029 0.000 0.986 234 T HN 0.680 nan 8.240 nan 0.000 0.523 235 S N 1.005 116.703 115.700 -0.004 0.000 2.402 235 S HA -0.160 4.326 4.470 0.025 0.000 0.233 235 S C 1.621 176.192 174.600 -0.049 0.000 1.030 235 S CA 1.655 59.842 58.200 -0.022 0.000 1.003 235 S CB -0.613 62.571 63.200 -0.026 0.000 0.813 235 S HN 0.961 nan 8.310 nan 0.000 0.477 236 D N 0.829 121.198 120.400 -0.052 0.000 2.117 236 D HA -0.102 4.553 4.640 0.025 0.000 0.198 236 D C 1.975 178.219 176.300 -0.094 0.000 0.982 236 D CA 1.176 55.120 54.000 -0.094 0.000 0.828 236 D CB -0.036 40.722 40.800 -0.070 0.000 0.967 236 D HN 0.462 nan 8.370 nan 0.000 0.464 237 E N -0.239 119.944 120.200 -0.028 0.000 2.072 237 E HA -0.078 4.287 4.350 0.025 0.000 0.191 237 E C 2.118 178.724 176.600 0.010 0.000 0.985 237 E CA 0.828 57.225 56.400 -0.005 0.000 0.801 237 E CB -0.118 29.666 29.700 0.140 0.000 0.750 237 E HN 0.327 nan 8.360 nan 0.000 0.452 238 A N 1.995 124.829 122.820 0.024 0.000 1.877 238 A HA -0.264 4.071 4.320 0.025 0.000 0.216 238 A C 2.088 179.666 177.584 -0.011 0.000 1.186 238 A CA 1.812 53.863 52.037 0.024 0.000 0.620 238 A CB -0.470 18.541 19.000 0.019 0.000 0.822 238 A HN 0.116 nan 8.150 nan 0.000 0.443 239 K N -0.327 120.034 120.400 -0.064 0.000 2.032 239 K HA -0.201 4.134 4.320 0.025 0.000 0.209 239 K C 2.192 178.732 176.600 -0.099 0.000 1.048 239 K CA 1.689 57.908 56.287 -0.113 0.000 0.927 239 K CB -0.253 32.090 32.500 -0.262 0.000 0.712 239 K HN 0.420 nan 8.250 nan 0.000 0.441 240 R N -0.009 120.414 120.500 -0.129 0.000 2.120 240 R HA -0.087 4.268 4.340 0.025 0.000 0.234 240 R C 2.413 178.698 176.300 -0.025 0.000 1.123 240 R CA 1.801 57.906 56.100 0.008 0.000 0.975 240 R CB -0.187 30.095 30.300 -0.031 0.000 0.866 240 R HN 0.341 nan 8.270 nan 0.000 0.446 241 M N -0.541 119.033 119.600 -0.043 0.000 2.193 241 M HA -0.121 4.375 4.480 0.025 0.000 0.265 241 M C 1.983 178.238 176.300 -0.075 0.000 1.071 241 M CA 1.372 56.646 55.300 -0.044 0.000 1.140 241 M CB 0.122 32.745 32.600 0.038 0.000 1.369 241 M HN 0.205 nan 8.290 nan 0.000 0.423 242 C N 0.374 119.662 119.300 -0.019 0.000 2.422 242 C HA -0.063 4.412 4.460 0.025 0.000 0.279 242 C C 2.711 177.663 174.990 -0.064 0.000 1.305 242 C CA 1.020 60.061 59.018 0.038 0.000 1.757 242 C CB -1.887 25.913 27.740 0.102 0.000 1.962 242 C HN 0.806 nan 8.230 nan 0.000 0.499 243 G N 0.205 108.893 108.800 -0.186 0.000 2.418 243 G HA2 -0.199 3.776 3.960 0.025 0.000 0.217 243 G HA3 -0.199 3.776 3.960 0.025 0.000 0.217 243 G C 1.511 175.846 174.900 -0.941 0.000 1.158 243 G CA 0.923 45.754 45.100 -0.449 0.000 0.771 243 G HN 0.472 nan 8.290 nan 0.000 0.545 244 L N 0.451 121.013 121.223 -1.102 0.000 2.056 244 L HA 0.168 4.523 4.340 0.025 0.000 0.207 244 L C 2.699 179.430 176.870 -0.232 0.000 1.078 244 L CA 1.211 55.663 54.840 -0.645 0.000 0.749 244 L CB -0.400 41.471 42.059 -0.313 0.000 0.901 244 L HN 0.195 nan 8.230 nan 0.000 0.433 245 L N -1.196 119.946 121.223 -0.135 0.000 2.079 245 L HA -0.238 4.117 4.340 0.025 0.000 0.210 245 L C 2.474 179.297 176.870 -0.078 0.000 1.081 245 L CA 1.213 56.077 54.840 0.040 0.000 0.752 245 L CB -0.721 41.465 42.059 0.211 0.000 0.896 245 L HN 0.382 nan 8.230 nan 0.000 0.433 246 L N 0.106 121.074 121.223 -0.424 0.000 1.973 246 L HA -0.138 4.217 4.340 0.025 0.000 0.208 246 L C 2.486 179.047 176.870 -0.516 0.000 1.073 246 L CA 2.094 56.306 54.840 -1.046 0.000 0.746 246 L CB -0.493 41.035 42.059 -0.886 0.000 0.891 246 L HN 0.158 nan 8.230 nan 0.000 0.433 247 V N -2.015 117.738 119.914 -0.268 0.000 2.871 247 V HA 0.103 4.238 4.120 0.025 0.000 0.256 247 V C 2.200 178.292 176.094 -0.003 0.000 1.082 247 V CA 1.348 63.598 62.300 -0.082 0.000 1.105 247 V CB -1.525 30.361 31.823 0.105 0.000 0.713 247 V HN 0.452 nan 8.190 nan 0.000 0.473 248 G N 0.610 109.414 108.800 0.006 0.000 2.443 248 G HA2 0.031 4.006 3.960 0.025 0.000 0.219 248 G HA3 0.031 4.006 3.960 0.025 0.000 0.219 248 G C 1.339 176.276 174.900 0.061 0.000 1.131 248 G CA 0.640 45.786 45.100 0.076 0.000 0.775 248 G HN 0.824 nan 8.290 nan 0.000 0.547 249 G N -0.366 108.449 108.800 0.024 0.000 3.233 249 G HA2 0.391 4.366 3.960 0.025 0.000 0.234 249 G HA3 0.391 4.366 3.960 0.025 0.000 0.234 249 G C 1.217 176.128 174.900 0.018 0.000 1.137 249 G CA -0.196 44.926 45.100 0.037 0.000 0.763 249 G HN 0.358 nan 8.290 nan 0.000 0.549 250 L N -0.625 120.597 121.223 -0.003 0.000 2.370 250 L HA 0.237 4.592 4.340 0.025 0.000 0.191 250 L C 2.052 178.933 176.870 0.017 0.000 1.203 250 L CA 0.307 55.139 54.840 -0.014 0.000 0.825 250 L CB -0.409 41.615 42.059 -0.058 0.000 1.048 250 L HN -0.098 nan 8.230 nan 0.000 0.487 251 D N 0.245 120.654 120.400 0.015 0.000 2.144 251 D HA -0.155 4.500 4.640 0.025 0.000 0.199 251 D C 2.178 178.508 176.300 0.050 0.000 0.984 251 D CA 1.871 55.883 54.000 0.020 0.000 0.834 251 D CB -0.205 40.602 40.800 0.011 0.000 0.955 251 D HN 0.413 nan 8.370 nan 0.000 0.465 252 T N -1.412 113.181 114.554 0.066 0.000 2.652 252 T HA -0.162 4.203 4.350 0.025 0.000 0.267 252 T C 2.169 176.963 174.700 0.157 0.000 1.039 252 T CA 1.380 63.537 62.100 0.095 0.000 1.153 252 T CB -0.881 68.034 68.868 0.077 0.000 0.863 252 T HN -0.009 nan 8.240 nan 0.000 0.428 253 V N 1.333 121.337 119.914 0.150 0.000 2.358 253 V HA -0.112 4.023 4.120 0.025 0.000 0.246 253 V C 2.980 179.210 176.094 0.226 0.000 1.047 253 V CA 1.287 63.719 62.300 0.221 0.000 1.035 253 V CB -0.669 31.266 31.823 0.186 0.000 0.658 253 V HN 0.400 nan 8.190 nan 0.000 0.452 254 V N 0.970 120.964 119.914 0.133 0.000 2.255 254 V HA -0.283 3.852 4.120 0.025 0.000 0.247 254 V C 2.292 178.410 176.094 0.040 0.000 1.051 254 V CA 2.451 64.798 62.300 0.078 0.000 1.018 254 V CB -0.892 30.939 31.823 0.014 0.000 0.641 254 V HN 0.578 nan 8.190 nan 0.000 0.445 255 N N -0.534 118.170 118.700 0.006 0.000 2.216 255 N HA -0.100 4.655 4.740 0.025 0.000 0.183 255 N C 1.578 177.021 175.510 -0.112 0.000 1.017 255 N CA 1.228 54.190 53.050 -0.147 0.000 0.861 255 N CB -0.496 37.930 38.487 -0.103 0.000 0.986 255 N HN 0.529 nan 8.380 nan 0.000 0.428 256 F N 1.668 121.645 119.950 0.044 0.000 2.113 256 F HA 0.046 4.598 4.527 0.041 0.000 0.297 256 F C 1.946 177.807 175.800 0.102 0.000 1.103 256 F CA 0.918 59.007 58.000 0.149 0.000 1.248 256 F CB -0.355 38.710 39.000 0.108 0.000 0.999 256 F HN -0.092 nan 8.300 nan 0.000 0.475 257 L N -0.525 120.715 121.223 0.029 0.000 2.079 257 L HA -0.258 4.097 4.340 0.025 0.000 0.210 257 L C 2.515 179.324 176.870 -0.102 0.000 1.081 257 L CA 1.511 56.357 54.840 0.010 0.000 0.752 257 L CB -0.971 41.301 42.059 0.356 0.000 0.896 257 L HN 0.116 nan 8.230 nan 0.000 0.433 258 S N -0.328 115.345 115.700 -0.045 0.000 2.356 258 S HA -0.140 4.346 4.470 0.025 0.000 0.223 258 S C 1.774 176.136 174.600 -0.397 0.000 1.032 258 S CA 1.255 59.360 58.200 -0.158 0.000 1.005 258 S CB -0.391 62.704 63.200 -0.174 0.000 0.867 258 S HN 0.209 nan 8.310 nan 0.000 0.449 259 F N 2.221 121.922 119.950 -0.415 0.000 2.126 259 F HA -0.118 4.427 4.527 0.030 0.000 0.299 259 F C 2.794 178.048 175.800 -0.911 0.000 1.096 259 F CA 0.860 58.466 58.000 -0.658 0.000 1.255 259 F CB -1.092 37.523 39.000 -0.641 0.000 0.997 259 F HN 0.107 nan 8.300 nan 0.000 0.479 260 S N -0.424 114.888 115.700 -0.646 0.000 2.356 260 S HA -0.172 4.313 4.470 0.025 0.000 0.223 260 S C 2.132 176.506 174.600 -0.376 0.000 1.032 260 S CA 1.212 59.088 58.200 -0.540 0.000 1.005 260 S CB -0.230 62.634 63.200 -0.560 0.000 0.867 260 S HN 0.186 nan 8.310 nan 0.000 0.449 261 M N 1.221 120.498 119.600 -0.538 0.000 2.175 261 M HA -0.027 4.468 4.480 0.025 0.000 0.264 261 M C 2.180 178.282 176.300 -0.329 0.000 1.063 261 M CA 1.161 56.084 55.300 -0.627 0.000 1.119 261 M CB -1.267 30.476 32.600 -1.429 0.000 1.377 261 M HN 0.428 nan 8.290 nan 0.000 0.415 262 E N -0.086 119.940 120.200 -0.290 0.000 2.058 262 E HA -0.245 4.120 4.350 0.025 0.000 0.194 262 E C 1.979 178.524 176.600 -0.092 0.000 0.997 262 E CA 1.368 57.686 56.400 -0.137 0.000 0.801 262 E CB -0.180 29.477 29.700 -0.072 0.000 0.746 262 E HN 0.360 nan 8.360 nan 0.000 0.450 263 F N 1.321 121.095 119.950 -0.294 0.000 2.102 263 F HA -0.150 4.390 4.527 0.023 0.000 0.298 263 F C 1.990 177.722 175.800 -0.113 0.000 1.105 263 F CA 1.369 59.253 58.000 -0.194 0.000 1.239 263 F CB -0.284 38.577 39.000 -0.231 0.000 0.991 263 F HN -0.005 nan 8.300 nan 0.000 0.474 264 L N -0.066 121.046 121.223 -0.185 0.000 2.083 264 L HA -0.174 4.181 4.340 0.025 0.000 0.209 264 L C 2.758 179.401 176.870 -0.378 0.000 1.083 264 L CA 1.073 55.768 54.840 -0.242 0.000 0.752 264 L CB -1.235 40.827 42.059 0.005 0.000 0.899 264 L HN 0.255 nan 8.230 nan 0.000 0.433 265 A N -0.026 122.670 122.820 -0.207 0.000 1.972 265 A HA -0.183 4.152 4.320 0.025 0.000 0.219 265 A C 2.255 179.693 177.584 -0.243 0.000 1.169 265 A CA 1.508 53.410 52.037 -0.224 0.000 0.635 265 A CB -0.221 18.827 19.000 0.080 0.000 0.810 265 A HN 0.342 nan 8.150 nan 0.000 0.446 266 K N -1.050 119.198 120.400 -0.254 0.000 2.361 266 K HA 0.128 4.464 4.320 0.025 0.000 0.194 266 K C 0.283 176.708 176.600 -0.292 0.000 1.032 266 K CA 0.480 56.639 56.287 -0.215 0.000 1.048 266 K CB 0.363 32.783 32.500 -0.134 0.000 0.842 266 K HN 0.242 nan 8.250 nan 0.000 0.526 267 S N 1.327 116.752 115.700 -0.458 0.000 2.252 267 S HA 0.260 4.745 4.470 0.025 0.000 0.187 267 S C -2.308 172.139 174.600 -0.256 0.000 1.587 267 S CA -1.844 56.117 58.200 -0.398 0.000 1.215 267 S CB 0.664 63.420 63.200 -0.741 0.000 1.085 267 S HN -0.115 nan 8.310 nan 0.000 0.466 268 P HA -0.156 nan 4.420 nan 0.000 0.216 268 P C 1.248 178.485 177.300 -0.104 0.000 1.150 268 P CA 1.168 64.170 63.100 -0.164 0.000 0.843 268 P CB 0.187 31.811 31.700 -0.127 0.000 0.787 269 E N -1.349 118.798 120.200 -0.089 0.000 2.077 269 E HA -0.217 4.148 4.350 0.025 0.000 0.193 269 E C 1.947 178.469 176.600 -0.129 0.000 0.989 269 E CA 1.282 57.617 56.400 -0.109 0.000 0.800 269 E CB -0.662 28.954 29.700 -0.140 0.000 0.746 269 E HN 0.506 nan 8.360 nan 0.000 0.452 270 H N 0.282 119.307 119.070 -0.076 0.000 2.363 270 H HA 0.064 4.634 4.556 0.024 0.000 0.301 270 H C 2.233 177.659 175.328 0.164 0.000 1.074 270 H CA 0.989 57.076 56.048 0.065 0.000 1.354 270 H CB 0.074 29.865 29.762 0.047 0.000 1.397 270 H HN -0.020 nan 8.280 nan 0.000 0.516 271 R N 0.277 120.845 120.500 0.115 0.000 2.094 271 R HA -0.235 4.120 4.340 0.025 0.000 0.239 271 R C 2.273 178.605 176.300 0.053 0.000 1.137 271 R CA 1.861 57.983 56.100 0.036 0.000 0.943 271 R CB -0.253 29.963 30.300 -0.140 0.000 0.850 271 R HN 0.280 nan 8.270 nan 0.000 0.433 272 Q N 0.870 120.679 119.800 0.014 0.000 2.084 272 Q HA -0.201 4.154 4.340 0.025 0.000 0.202 272 Q C 1.794 177.820 176.000 0.044 0.000 0.978 272 Q CA 2.003 57.814 55.803 0.012 0.000 0.844 272 Q CB -0.172 28.557 28.738 -0.015 0.000 0.898 272 Q HN 0.381 nan 8.270 nan 0.000 0.426 273 E N -0.552 119.689 120.200 0.068 0.000 2.049 273 E HA -0.215 4.150 4.350 0.025 0.000 0.198 273 E C 1.828 178.505 176.600 0.128 0.000 1.007 273 E CA 1.586 58.049 56.400 0.106 0.000 0.809 273 E CB -0.268 29.523 29.700 0.153 0.000 0.749 273 E HN 0.463 nan 8.360 nan 0.000 0.450 274 L N 0.339 121.656 121.223 0.158 0.000 2.141 274 L HA -0.125 4.231 4.340 0.025 0.000 0.209 274 L C 2.562 179.468 176.870 0.061 0.000 1.094 274 L CA 0.524 55.416 54.840 0.087 0.000 0.763 274 L CB -0.316 41.775 42.059 0.054 0.000 0.908 274 L HN 0.251 nan 8.230 nan 0.000 0.437 275 I N 0.067 120.675 120.570 0.063 0.000 2.142 275 I HA -0.285 3.900 4.170 0.025 0.000 0.240 275 I C 2.414 178.553 176.117 0.037 0.000 1.078 275 I CA 1.559 62.887 61.300 0.046 0.000 1.343 275 I CB -0.174 37.849 38.000 0.038 0.000 1.046 275 I HN 0.243 nan 8.210 nan 0.000 0.405 276 E N -0.118 120.105 120.200 0.037 0.000 2.285 276 E HA -0.104 4.261 4.350 0.025 0.000 0.194 276 E C 0.975 177.595 176.600 0.033 0.000 0.997 276 E CA 0.438 56.856 56.400 0.030 0.000 0.845 276 E CB 0.163 29.879 29.700 0.027 0.000 0.782 276 E HN 0.193 nan 8.360 nan 0.000 0.491 277 R N 0.640 121.165 120.500 0.042 0.000 2.681 277 R HA 0.123 4.478 4.340 0.025 0.000 0.277 277 R C -2.110 174.211 176.300 0.036 0.000 1.563 277 R CA -1.298 54.828 56.100 0.043 0.000 1.673 277 R CB 0.739 31.074 30.300 0.058 0.000 1.258 277 R HN -0.061 nan 8.270 nan 0.000 0.650 278 P HA -0.190 nan 4.420 nan 0.000 0.223 278 P C 0.618 177.928 177.300 0.017 0.000 1.151 278 P CA 0.977 64.090 63.100 0.021 0.000 0.787 278 P CB 0.367 32.081 31.700 0.023 0.000 0.788 279 E N 1.205 121.419 120.200 0.022 0.000 2.333 279 E HA -0.187 4.178 4.350 0.025 0.000 0.198 279 E C 1.568 178.181 176.600 0.021 0.000 1.007 279 E CA 0.943 57.357 56.400 0.023 0.000 0.845 279 E CB -0.720 28.995 29.700 0.026 0.000 0.766 279 E HN 0.297 nan 8.360 nan 0.000 0.507 280 R N 0.094 120.605 120.500 0.018 0.000 2.310 280 R HA 0.249 4.605 4.340 0.025 0.000 0.202 280 R C 2.257 178.525 176.300 -0.055 0.000 0.933 280 R CA 0.075 56.181 56.100 0.011 0.000 1.054 280 R CB -0.125 30.202 30.300 0.045 0.000 0.985 280 R HN 0.211 nan 8.270 nan 0.000 0.489 281 I N 1.426 121.963 120.570 -0.054 0.000 2.163 281 I HA -0.209 3.976 4.170 0.025 0.000 0.243 281 I C -0.843 175.240 176.117 -0.056 0.000 1.085 281 I CA 1.411 62.659 61.300 -0.087 0.000 1.347 281 I CB -0.844 37.134 38.000 -0.035 0.000 1.044 281 I HN 0.039 nan 8.210 nan 0.000 0.408 282 P HA -0.174 nan 4.420 nan 0.000 0.216 282 P C 1.397 178.715 177.300 0.030 0.000 1.150 282 P CA 1.776 64.892 63.100 0.028 0.000 0.837 282 P CB -0.020 31.705 31.700 0.041 0.000 0.786 283 A N -0.259 122.574 122.820 0.021 0.000 1.968 283 A HA -0.003 4.332 4.320 0.025 0.000 0.217 283 A C 2.269 179.870 177.584 0.028 0.000 1.169 283 A CA 1.723 53.790 52.037 0.050 0.000 0.638 283 A CB -1.460 17.584 19.000 0.072 0.000 0.812 283 A HN 0.183 nan 8.150 nan 0.000 0.446 284 A N -0.930 121.808 122.820 -0.136 0.000 1.930 284 A HA -0.170 4.166 4.320 0.025 0.000 0.217 284 A C 2.357 179.855 177.584 -0.143 0.000 1.175 284 A CA 1.522 53.293 52.037 -0.443 0.000 0.627 284 A CB -1.420 16.826 19.000 -1.256 0.000 0.815 284 A HN 0.856 nan 8.150 nan 0.000 0.443 285 C N -0.411 118.862 119.300 -0.046 0.000 2.398 285 C HA -0.160 4.316 4.460 0.025 0.000 0.276 285 C C 2.563 177.628 174.990 0.126 0.000 1.222 285 C CA 1.962 61.037 59.018 0.095 0.000 1.746 285 C CB -1.070 26.735 27.740 0.107 0.000 2.039 285 C HN 0.682 nan 8.230 nan 0.000 0.470 286 E N 0.634 120.894 120.200 0.101 0.000 2.077 286 E HA -0.203 4.162 4.350 0.025 0.000 0.193 286 E C 2.061 178.705 176.600 0.073 0.000 0.989 286 E CA 1.944 58.407 56.400 0.105 0.000 0.800 286 E CB -0.401 29.388 29.700 0.149 0.000 0.746 286 E HN 0.779 nan 8.360 nan 0.000 0.452 287 E N -0.090 120.183 120.200 0.121 0.000 2.110 287 E HA -0.128 4.237 4.350 0.025 0.000 0.193 287 E C 1.911 178.550 176.600 0.066 0.000 0.988 287 E CA 1.117 57.587 56.400 0.116 0.000 0.804 287 E CB -0.287 29.561 29.700 0.247 0.000 0.745 287 E HN 0.348 nan 8.360 nan 0.000 0.458 288 L N -0.132 121.198 121.223 0.178 0.000 2.093 288 L HA -0.112 4.243 4.340 0.025 0.000 0.208 288 L C 2.493 179.578 176.870 0.358 0.000 1.085 288 L CA 0.753 55.762 54.840 0.282 0.000 0.755 288 L CB -0.386 41.900 42.059 0.378 0.000 0.904 288 L HN 0.195 nan 8.230 nan 0.000 0.435 289 L N -0.460 120.867 121.223 0.173 0.000 2.079 289 L HA -0.249 4.106 4.340 0.025 0.000 0.210 289 L C 2.873 179.495 176.870 -0.414 0.000 1.081 289 L CA 1.295 55.958 54.840 -0.295 0.000 0.752 289 L CB -0.448 41.258 42.059 -0.588 0.000 0.896 289 L HN 0.285 nan 8.230 nan 0.000 0.433 290 R N 0.082 120.373 120.500 -0.349 0.000 2.052 290 R HA -0.173 4.182 4.340 0.025 0.000 0.226 290 R C 2.493 178.624 176.300 -0.282 0.000 1.145 290 R CA 1.255 57.182 56.100 -0.288 0.000 0.952 290 R CB -0.101 30.126 30.300 -0.122 0.000 0.847 290 R HN 0.052 nan 8.270 nan 0.000 0.431 291 R N -0.004 120.281 120.500 -0.360 0.000 2.096 291 R HA -0.081 4.274 4.340 0.025 0.000 0.235 291 R C 0.547 176.318 176.300 -0.882 0.000 1.127 291 R CA 1.552 57.242 56.100 -0.683 0.000 0.968 291 R CB -0.234 29.477 30.300 -0.981 0.000 0.861 291 R HN 0.231 nan 8.270 nan 0.000 0.440 292 F N 0.170 120.001 119.950 -0.198 0.000 2.923 292 F HA 0.438 4.993 4.527 0.047 0.000 0.314 292 F C 0.385 176.073 175.800 -0.185 0.000 1.196 292 F CA -0.548 57.269 58.000 -0.305 0.000 1.320 292 F CB -0.068 38.766 39.000 -0.276 0.000 0.953 292 F HN -0.148 nan 8.300 nan 0.000 0.505 293 S N 1.437 117.045 115.700 -0.154 0.000 2.573 293 S HA 0.334 4.820 4.470 0.025 0.000 0.277 293 S C 0.915 175.370 174.600 -0.241 0.000 1.346 293 S CA 0.035 58.111 58.200 -0.208 0.000 1.034 293 S CB 0.524 63.565 63.200 -0.265 0.000 0.879 293 S HN 0.565 nan 8.310 nan 0.000 0.528 294 L N 1.580 122.681 121.223 -0.203 0.000 3.927 294 L HA 0.544 4.900 4.340 0.025 0.000 0.374 294 L C -0.833 175.921 176.870 -0.194 0.000 1.168 294 L CA -0.485 54.256 54.840 -0.165 0.000 1.318 294 L CB 0.097 42.231 42.059 0.125 0.000 1.640 294 L HN 0.339 nan 8.230 nan 0.000 0.634 295 V N 2.177 121.969 119.914 -0.204 0.000 2.567 295 V HA 0.796 4.931 4.120 0.025 0.000 0.289 295 V C 0.456 176.422 176.094 -0.214 0.000 1.049 295 V CA 0.262 62.465 62.300 -0.162 0.000 0.969 295 V CB 1.384 33.147 31.823 -0.099 0.000 0.995 295 V HN 0.357 nan 8.190 nan 0.000 0.471 296 A N 3.428 126.154 122.820 -0.156 0.000 2.876 296 A HA 0.626 4.961 4.320 0.025 0.000 0.309 296 A C -0.492 177.111 177.584 0.032 0.000 1.168 296 A CA -0.654 51.325 52.037 -0.098 0.000 0.762 296 A CB 0.306 19.182 19.000 -0.207 0.000 1.262 296 A HN 0.844 nan 8.150 nan 0.000 0.435 297 D N 1.153 121.622 120.400 0.114 0.000 2.607 297 D HA 0.855 5.510 4.640 0.025 0.000 0.253 297 D C 0.567 176.989 176.300 0.203 0.000 1.171 297 D CA 0.117 54.232 54.000 0.191 0.000 1.084 297 D CB 1.064 42.042 40.800 0.295 0.000 1.203 297 D HN 0.835 nan 8.370 nan 0.000 0.629 298 G N -1.848 107.062 108.800 0.182 0.000 2.510 298 G HA2 0.518 4.493 3.960 0.025 0.000 0.277 298 G HA3 0.518 4.493 3.960 0.025 0.000 0.277 298 G C -1.262 173.680 174.900 0.069 0.000 1.223 298 G CA -0.733 44.427 45.100 0.099 0.000 0.887 298 G HN 0.476 nan 8.290 nan 0.000 0.485 299 R N -1.144 119.392 120.500 0.059 0.000 2.781 299 R HA 0.637 4.992 4.340 0.025 0.000 0.269 299 R C -1.432 174.958 176.300 0.151 0.000 1.025 299 R CA -0.735 55.429 56.100 0.106 0.000 0.914 299 R CB 1.694 32.091 30.300 0.161 0.000 1.236 299 R HN 0.635 nan 8.270 nan 0.000 0.465 300 I N 1.451 122.105 120.570 0.141 0.000 2.530 300 I HA 0.280 4.465 4.170 0.025 0.000 0.297 300 I C -0.535 175.648 176.117 0.110 0.000 1.011 300 I CA -1.067 60.317 61.300 0.141 0.000 1.107 300 I CB 1.248 39.304 38.000 0.093 0.000 1.285 300 I HN 0.236 nan 8.210 nan 0.000 0.436 301 L N 6.567 127.853 121.223 0.106 0.000 2.410 301 L HA 0.097 4.452 4.340 0.025 0.000 0.273 301 L C 1.580 178.434 176.870 -0.026 0.000 1.144 301 L CA 0.502 55.332 54.840 -0.016 0.000 0.863 301 L CB 1.034 43.117 42.059 0.040 0.000 1.140 301 L HN 0.803 nan 8.230 nan 0.000 0.463 302 T N -1.322 113.177 114.554 -0.092 0.000 3.067 302 T HA 0.048 4.413 4.350 0.025 0.000 0.261 302 T C 0.718 175.386 174.700 -0.052 0.000 1.110 302 T CA 0.506 62.566 62.100 -0.068 0.000 1.113 302 T CB 0.102 68.903 68.868 -0.112 0.000 0.917 302 T HN 0.642 nan 8.240 nan 0.000 0.499 303 S N -0.389 115.285 115.700 -0.044 0.000 2.615 303 S HA 0.424 4.909 4.470 0.025 0.000 0.268 303 S C -2.128 172.485 174.600 0.023 0.000 1.146 303 S CA -1.215 56.980 58.200 -0.009 0.000 0.818 303 S CB 0.891 64.084 63.200 -0.013 0.000 1.111 303 S HN 0.056 nan 8.310 nan 0.000 0.465 304 D N 1.018 121.437 120.400 0.032 0.000 2.443 304 D HA 0.480 5.135 4.640 0.025 0.000 0.239 304 D C -0.858 175.514 176.300 0.121 0.000 1.136 304 D CA 1.040 55.067 54.000 0.046 0.000 0.879 304 D CB 0.123 40.935 40.800 0.020 0.000 1.195 304 D HN 0.543 nan 8.370 nan 0.000 0.443 305 Y N 0.477 120.716 120.300 -0.101 0.000 2.376 305 Y HA 0.149 4.714 4.550 0.025 0.000 0.321 305 Y C -1.158 174.672 175.900 -0.118 0.000 1.189 305 Y CA -0.918 57.076 58.100 -0.177 0.000 1.069 305 Y CB 1.170 39.403 38.460 -0.378 0.000 1.292 305 Y HN 0.331 nan 8.280 nan 0.000 0.430 306 E N 5.943 125.860 120.200 -0.472 0.000 2.194 306 E HA 0.366 4.731 4.350 0.025 0.000 0.284 306 E C -1.855 174.285 176.600 -0.766 0.000 1.035 306 E CA -0.428 55.701 56.400 -0.452 0.000 0.836 306 E CB 0.606 30.157 29.700 -0.247 0.000 1.070 306 E HN 0.437 nan 8.360 nan 0.000 0.401 307 F N 5.327 124.878 119.950 -0.664 0.000 2.499 307 F HA 0.240 4.782 4.527 0.025 0.000 0.333 307 F C -0.423 175.277 175.800 -0.167 0.000 1.138 307 F CA -0.687 57.019 58.000 -0.491 0.000 0.945 307 F CB 0.633 39.491 39.000 -0.236 0.000 1.181 307 F HN 0.620 nan 8.300 nan 0.000 0.435 308 H N 4.497 123.230 119.070 -0.562 0.000 2.415 308 H HA -0.201 4.371 4.556 0.026 0.000 0.323 308 H C 1.428 176.603 175.328 -0.256 0.000 1.035 308 H CA 1.226 57.011 56.048 -0.438 0.000 1.098 308 H CB -1.003 28.410 29.762 -0.581 0.000 1.575 308 H HN 1.191 nan 8.280 nan 0.000 0.387 309 G N -0.993 107.718 108.800 -0.147 0.000 2.184 309 G HA2 -0.318 3.658 3.960 0.025 0.000 0.264 309 G HA3 -0.318 3.658 3.960 0.025 0.000 0.264 309 G C 0.264 175.131 174.900 -0.055 0.000 0.975 309 G CA 0.293 45.344 45.100 -0.081 0.000 0.642 309 G HN 0.504 nan 8.290 nan 0.000 0.536 310 V N 0.676 120.534 119.914 -0.092 0.000 2.417 310 V HA 0.598 4.733 4.120 0.025 0.000 0.291 310 V C 0.343 176.356 176.094 -0.135 0.000 1.024 310 V CA -0.821 61.419 62.300 -0.101 0.000 0.861 310 V CB 1.819 33.526 31.823 -0.192 0.000 0.985 310 V HN 0.331 nan 8.190 nan 0.000 0.436 311 Q N 4.450 124.226 119.800 -0.041 0.000 2.307 311 Q HA 0.440 4.795 4.340 0.025 0.000 0.261 311 Q C -1.077 174.970 176.000 0.078 0.000 1.051 311 Q CA 0.400 56.209 55.803 0.011 0.000 0.911 311 Q CB 0.466 29.255 28.738 0.085 0.000 1.227 311 Q HN 0.674 nan 8.270 nan 0.000 0.418 312 L N 3.360 124.576 121.223 -0.011 0.000 2.322 312 L HA 0.576 4.931 4.340 0.025 0.000 0.279 312 L C 0.060 176.991 176.870 0.101 0.000 1.036 312 L CA -0.885 54.005 54.840 0.083 0.000 0.807 312 L CB 1.619 43.629 42.059 -0.082 0.000 1.226 312 L HN 0.458 nan 8.230 nan 0.000 0.433 313 K N 2.499 122.972 120.400 0.121 0.000 2.221 313 K HA 0.257 4.592 4.320 0.025 0.000 0.258 313 K C -0.437 176.181 176.600 0.030 0.000 0.944 313 K CA -0.840 55.397 56.287 -0.082 0.000 0.823 313 K CB 1.622 33.793 32.500 -0.550 0.000 1.113 313 K HN 0.445 nan 8.250 nan 0.000 0.431 314 K N 2.076 122.479 120.400 0.005 0.000 2.543 314 K HA -0.143 4.192 4.320 0.025 0.000 0.279 314 K C 0.627 177.261 176.600 0.057 0.000 1.001 314 K CA 1.788 58.090 56.287 0.025 0.000 1.088 314 K CB -0.118 32.386 32.500 0.006 0.000 0.863 314 K HN 0.857 nan 8.250 nan 0.000 0.488 315 G N 3.044 111.894 108.800 0.082 0.000 2.253 315 G HA2 -0.241 3.735 3.960 0.025 0.000 0.251 315 G HA3 -0.241 3.735 3.960 0.025 0.000 0.251 315 G C -0.316 174.696 174.900 0.187 0.000 0.998 315 G CA 0.219 45.385 45.100 0.110 0.000 0.621 315 G HN 0.756 nan 8.290 nan 0.000 0.524 316 D N 1.706 122.266 120.400 0.267 0.000 2.472 316 D HA 0.371 5.026 4.640 0.025 0.000 0.237 316 D C 0.941 177.488 176.300 0.413 0.000 1.141 316 D CA 0.626 54.899 54.000 0.454 0.000 0.875 316 D CB 0.468 41.716 40.800 0.747 0.000 1.192 316 D HN 0.552 nan 8.370 nan 0.000 0.450 317 Q N 0.806 120.841 119.800 0.392 0.000 2.230 317 Q HA 0.608 4.963 4.340 0.025 0.000 0.248 317 Q C -0.307 175.944 176.000 0.417 0.000 0.915 317 Q CA -0.616 55.368 55.803 0.303 0.000 0.900 317 Q CB 2.334 31.174 28.738 0.170 0.000 1.229 317 Q HN 0.471 nan 8.270 nan 0.000 0.439 318 I N 2.354 123.124 120.570 0.333 0.000 2.478 318 I HA 0.261 4.446 4.170 0.025 0.000 0.287 318 I C -1.659 174.556 176.117 0.164 0.000 1.042 318 I CA -1.074 60.433 61.300 0.345 0.000 1.067 318 I CB 1.207 39.404 38.000 0.330 0.000 1.233 318 I HN 0.490 nan 8.210 nan 0.000 0.431 319 L N 8.274 129.606 121.223 0.181 0.000 2.331 319 L HA 0.445 4.800 4.340 0.025 0.000 0.278 319 L C -1.156 175.766 176.870 0.087 0.000 1.106 319 L CA 0.227 55.129 54.840 0.104 0.000 0.824 319 L CB 0.891 43.028 42.059 0.128 0.000 1.142 319 L HN 0.560 nan 8.230 nan 0.000 0.443 320 L N 7.621 128.865 121.223 0.035 0.000 2.445 320 L HA 0.399 4.755 4.340 0.025 0.000 0.252 320 L C -2.227 174.734 176.870 0.151 0.000 1.105 320 L CA -1.674 53.143 54.840 -0.037 0.000 0.943 320 L CB 0.979 42.738 42.059 -0.500 0.000 1.277 320 L HN 0.492 nan 8.230 nan 0.000 0.465 321 P HA 0.118 nan 4.420 nan 0.000 0.269 321 P C 0.198 177.509 177.300 0.019 0.000 1.252 321 P CA -0.135 62.999 63.100 0.057 0.000 0.780 321 P CB 1.053 32.792 31.700 0.065 0.000 0.829 322 Q N 2.776 122.584 119.800 0.012 0.000 2.152 322 Q HA -0.205 4.150 4.340 0.025 0.000 0.206 322 Q C 1.918 177.851 176.000 -0.113 0.000 0.985 322 Q CA 1.716 57.500 55.803 -0.031 0.000 0.863 322 Q CB -0.600 28.086 28.738 -0.087 0.000 0.904 322 Q HN 0.511 nan 8.270 nan 0.000 0.422 323 M N -0.332 119.137 119.600 -0.218 0.000 2.108 323 M HA -0.241 4.254 4.480 0.025 0.000 0.257 323 M C 1.403 177.585 176.300 -0.195 0.000 1.071 323 M CA 1.628 56.758 55.300 -0.283 0.000 1.093 323 M CB -0.036 32.258 32.600 -0.509 0.000 1.345 323 M HN 0.295 nan 8.290 nan 0.000 0.403 324 L N -0.742 120.401 121.223 -0.134 0.000 2.240 324 L HA -0.096 4.259 4.340 0.025 0.000 0.211 324 L C 2.370 179.200 176.870 -0.066 0.000 1.106 324 L CA 0.495 55.287 54.840 -0.079 0.000 0.793 324 L CB -0.423 41.619 42.059 -0.027 0.000 0.927 324 L HN 0.317 nan 8.230 nan 0.000 0.446 325 S N 0.454 116.121 115.700 -0.054 0.000 2.359 325 S HA -0.165 4.320 4.470 0.025 0.000 0.224 325 S C 1.964 176.537 174.600 -0.045 0.000 1.035 325 S CA 1.550 59.722 58.200 -0.048 0.000 1.018 325 S CB -0.599 62.575 63.200 -0.042 0.000 0.876 325 S HN 0.599 nan 8.310 nan 0.000 0.448 326 G N 0.780 109.558 108.800 -0.037 0.000 2.511 326 G HA2 0.061 4.036 3.960 0.025 0.000 0.217 326 G HA3 0.061 4.036 3.960 0.025 0.000 0.217 326 G C 1.168 176.025 174.900 -0.071 0.000 1.133 326 G CA 0.082 45.166 45.100 -0.027 0.000 0.792 326 G HN 0.436 nan 8.290 nan 0.000 0.539 327 L N 0.330 121.498 121.223 -0.093 0.000 2.492 327 L HA 0.128 4.483 4.340 0.025 0.000 0.223 327 L C 0.673 177.499 176.870 -0.072 0.000 1.132 327 L CA -0.167 54.613 54.840 -0.100 0.000 0.850 327 L CB -0.065 41.927 42.059 -0.111 0.000 0.966 327 L HN 0.047 nan 8.230 nan 0.000 0.454 328 D N 1.046 121.409 120.400 -0.062 0.000 2.371 328 D HA -0.052 4.603 4.640 0.025 0.000 0.256 328 D C 1.185 177.456 176.300 -0.049 0.000 1.193 328 D CA 0.220 54.186 54.000 -0.057 0.000 0.881 328 D CB 0.935 41.700 40.800 -0.058 0.000 1.143 328 D HN 0.119 nan 8.370 nan 0.000 0.473 329 E N 3.479 123.652 120.200 -0.046 0.000 2.187 329 E HA -0.242 4.123 4.350 0.025 0.000 0.199 329 E C 1.567 178.146 176.600 -0.035 0.000 1.004 329 E CA 0.980 57.357 56.400 -0.038 0.000 0.813 329 E CB 0.050 29.729 29.700 -0.036 0.000 0.736 329 E HN 0.568 nan 8.360 nan 0.000 0.468 330 R N 0.509 120.986 120.500 -0.039 0.000 2.235 330 R HA -0.044 4.311 4.340 0.025 0.000 0.213 330 R C 2.007 178.287 176.300 -0.033 0.000 1.059 330 R CA 0.706 56.784 56.100 -0.036 0.000 0.997 330 R CB 0.035 30.309 30.300 -0.044 0.000 0.884 330 R HN 0.253 nan 8.270 nan 0.000 0.462 331 E N -0.138 120.042 120.200 -0.034 0.000 2.201 331 E HA 0.098 4.463 4.350 0.025 0.000 0.193 331 E C -0.080 176.509 176.600 -0.019 0.000 0.957 331 E CA 0.362 56.745 56.400 -0.029 0.000 0.858 331 E CB 0.480 30.159 29.700 -0.035 0.000 0.816 331 E HN 0.232 nan 8.360 nan 0.000 0.475 332 N N 0.427 119.114 118.700 -0.021 0.000 2.454 332 N HA 0.289 5.044 4.740 0.025 0.000 0.291 332 N C -1.136 174.365 175.510 -0.015 0.000 1.079 332 N CA -0.185 52.857 53.050 -0.012 0.000 0.893 332 N CB 2.126 40.606 38.487 -0.011 0.000 1.512 332 N HN -0.030 nan 8.380 nan 0.000 0.497 333 A N 1.549 124.364 122.820 -0.008 0.000 2.498 333 A HA 0.478 4.813 4.320 0.025 0.000 0.239 333 A C 0.979 178.558 177.584 -0.008 0.000 1.068 333 A CA 0.479 52.509 52.037 -0.012 0.000 0.766 333 A CB -0.175 18.817 19.000 -0.012 0.000 1.003 333 A HN 1.233 nan 8.150 nan 0.000 0.497 334 A N 2.933 125.740 122.820 -0.020 0.000 2.251 334 A HA -0.076 4.259 4.320 0.025 0.000 0.283 334 A C -0.834 176.755 177.584 0.009 0.000 1.415 334 A CA 0.600 52.628 52.037 -0.016 0.000 0.742 334 A CB -1.437 17.531 19.000 -0.053 0.000 1.151 334 A HN 0.745 nan 8.150 nan 0.000 0.354 335 P HA -0.152 nan 4.420 nan 0.000 0.219 335 P C 1.434 178.678 177.300 -0.093 0.000 1.150 335 P CA 1.078 64.145 63.100 -0.054 0.000 0.814 335 P CB -0.061 31.600 31.700 -0.065 0.000 0.787 336 M N -1.545 118.014 119.600 -0.070 0.000 2.557 336 M HA -0.034 4.461 4.480 0.025 0.000 0.259 336 M C 1.266 177.509 176.300 -0.094 0.000 1.086 336 M CA 0.633 55.870 55.300 -0.105 0.000 1.096 336 M CB -1.647 30.920 32.600 -0.054 0.000 1.424 336 M HN 0.106 nan 8.290 nan 0.000 0.488 337 H N 1.043 120.035 119.070 -0.130 0.000 2.646 337 H HA 0.260 4.833 4.556 0.028 0.000 0.325 337 H C -1.095 174.134 175.328 -0.164 0.000 1.075 337 H CA -0.211 55.776 56.048 -0.102 0.000 1.421 337 H CB 1.255 30.986 29.762 -0.052 0.000 1.461 337 H HN -0.171 nan 8.280 nan 0.000 0.525 338 V N 6.311 125.855 119.914 -0.617 0.000 2.385 338 V HA 0.058 4.193 4.120 0.025 0.000 0.269 338 V C 0.189 175.939 176.094 -0.573 0.000 1.043 338 V CA -0.249 61.685 62.300 -0.610 0.000 0.906 338 V CB 1.104 32.401 31.823 -0.877 0.000 0.995 338 V HN 0.723 nan 8.190 nan 0.000 0.467 339 D N 4.114 124.319 120.400 -0.325 0.000 2.542 339 D HA 0.329 4.984 4.640 0.025 0.000 0.252 339 D C 0.380 176.698 176.300 0.031 0.000 1.222 339 D CA -0.542 53.361 54.000 -0.162 0.000 0.895 339 D CB 1.350 42.159 40.800 0.014 0.000 1.207 339 D HN 0.243 nan 8.370 nan 0.000 0.558 340 F N 1.329 121.338 119.950 0.098 0.000 2.546 340 F HA -0.010 4.529 4.527 0.020 0.000 0.298 340 F C 2.183 178.026 175.800 0.071 0.000 1.120 340 F CA 0.381 58.436 58.000 0.092 0.000 1.456 340 F CB -0.332 38.743 39.000 0.124 0.000 1.088 340 F HN 0.242 nan 8.300 nan 0.000 0.572 341 S N -1.146 114.681 115.700 0.211 0.000 2.554 341 S HA 0.102 4.588 4.470 0.025 0.000 0.226 341 S C 0.815 175.480 174.600 0.109 0.000 0.980 341 S CA -0.535 57.751 58.200 0.144 0.000 0.939 341 S CB -0.102 63.166 63.200 0.113 0.000 0.832 341 S HN 0.137 nan 8.310 nan 0.000 0.486 342 R N 2.203 122.769 120.500 0.110 0.000 2.481 342 R HA -0.071 4.284 4.340 0.025 0.000 0.291 342 R C 1.335 177.682 176.300 0.078 0.000 0.934 342 R CA 0.435 56.587 56.100 0.087 0.000 1.116 342 R CB 0.153 30.502 30.300 0.083 0.000 0.895 342 R HN 0.392 nan 8.270 nan 0.000 0.410 343 Q N 2.909 122.746 119.800 0.061 0.000 2.187 343 Q HA -0.069 4.286 4.340 0.025 0.000 0.199 343 Q C -0.256 175.773 176.000 0.049 0.000 0.957 343 Q CA 1.329 57.164 55.803 0.053 0.000 0.857 343 Q CB 0.367 29.130 28.738 0.041 0.000 0.929 343 Q HN 0.422 nan 8.270 nan 0.000 0.453 344 K N 0.665 121.092 120.400 0.045 0.000 2.646 344 K HA 0.294 4.629 4.320 0.025 0.000 0.210 344 K C -1.553 175.073 176.600 0.044 0.000 1.020 344 K CA -0.320 55.991 56.287 0.039 0.000 1.040 344 K CB 2.285 34.800 32.500 0.025 0.000 1.253 344 K HN -0.137 nan 8.250 nan 0.000 0.532 345 V N 3.001 122.954 119.914 0.064 0.000 2.370 345 V HA 0.056 4.192 4.120 0.025 0.000 0.257 345 V C 0.217 176.361 176.094 0.084 0.000 1.064 345 V CA -0.320 62.034 62.300 0.091 0.000 0.975 345 V CB 0.094 31.999 31.823 0.137 0.000 1.067 345 V HN 0.694 nan 8.190 nan 0.000 0.485 346 S N 4.555 120.282 115.700 0.046 0.000 2.525 346 S HA 0.876 5.361 4.470 0.025 0.000 0.290 346 S C -0.556 174.069 174.600 0.041 0.000 1.152 346 S CA -0.730 57.462 58.200 -0.013 0.000 1.072 346 S CB 1.595 64.776 63.200 -0.032 0.000 1.027 346 S HN 1.054 nan 8.310 nan 0.000 0.500 347 H N -1.841 117.213 119.070 -0.028 0.000 2.950 347 H HA 0.621 5.194 4.556 0.028 0.000 0.307 347 H C -0.645 174.658 175.328 -0.042 0.000 1.403 347 H CA -0.511 55.502 56.048 -0.057 0.000 1.145 347 H CB 0.717 30.429 29.762 -0.082 0.000 1.844 347 H HN 0.547 nan 8.280 nan 0.000 0.515 348 T N -2.320 112.302 114.554 0.114 0.000 3.448 348 T HA 0.188 4.553 4.350 0.025 0.000 0.271 348 T C 0.379 175.135 174.700 0.093 0.000 1.002 348 T CA 0.074 62.220 62.100 0.077 0.000 0.995 348 T CB -0.372 68.497 68.868 0.002 0.000 1.153 348 T HN 0.620 nan 8.240 nan 0.000 0.510 349 T N 1.253 115.936 114.554 0.213 0.000 2.833 349 T HA 0.054 4.419 4.350 0.025 0.000 0.269 349 T C 0.490 174.977 174.700 -0.356 0.000 1.054 349 T CA 1.213 63.168 62.100 -0.240 0.000 1.135 349 T CB -0.385 68.098 68.868 -0.642 0.000 0.869 349 T HN 0.527 nan 8.240 nan 0.000 0.466 350 F N 1.154 121.116 119.950 0.021 0.000 2.664 350 F HA 0.447 4.989 4.527 0.024 0.000 0.301 350 F C 1.646 177.409 175.800 -0.061 0.000 1.126 350 F CA -0.153 57.825 58.000 -0.037 0.000 1.373 350 F CB -0.550 38.428 39.000 -0.037 0.000 1.042 350 F HN 0.284 nan 8.300 nan 0.000 0.535 351 G N 0.031 108.850 108.800 0.032 0.000 2.615 351 G HA2 -0.090 3.885 3.960 0.025 0.000 0.218 351 G HA3 -0.090 3.885 3.960 0.025 0.000 0.218 351 G C -1.340 173.563 174.900 0.005 0.000 1.339 351 G CA -0.403 44.625 45.100 -0.120 0.000 0.884 351 G HN 0.571 nan 8.290 nan 0.000 0.559 352 H N -1.340 117.608 119.070 -0.204 0.000 3.043 352 H HA 0.656 5.227 4.556 0.025 0.000 0.317 352 H C 0.596 175.940 175.328 0.027 0.000 1.321 352 H CA 1.910 57.929 56.048 -0.049 0.000 1.243 352 H CB 1.103 30.879 29.762 0.024 0.000 1.924 352 H HN 2.680 nan 8.280 nan 0.000 0.527 353 G N 1.073 109.618 108.800 -0.426 0.000 2.553 353 G HA2 -0.277 3.698 3.960 0.025 0.000 0.242 353 G HA3 -0.277 3.698 3.960 0.025 0.000 0.242 353 G C 1.244 176.107 174.900 -0.063 0.000 1.277 353 G CA 0.786 45.782 45.100 -0.172 0.000 0.910 353 G HN 1.493 nan 8.290 nan 0.000 0.576 354 S N -1.117 114.585 115.700 0.003 0.000 2.423 354 S HA -0.059 4.426 4.470 0.025 0.000 0.231 354 S C 1.472 175.943 174.600 -0.215 0.000 1.014 354 S CA 1.915 60.037 58.200 -0.131 0.000 0.965 354 S CB -0.275 62.785 63.200 -0.233 0.000 0.785 354 S HN 0.746 nan 8.310 nan 0.000 0.495 355 H N 0.484 119.552 119.070 -0.003 0.000 2.529 355 H HA 0.330 4.901 4.556 0.025 0.000 0.277 355 H C 0.308 175.621 175.328 -0.025 0.000 1.004 355 H CA -0.409 55.638 56.048 -0.002 0.000 1.167 355 H CB -0.137 29.640 29.762 0.025 0.000 1.445 355 H HN 0.329 nan 8.280 nan 0.000 0.554 356 L N 2.056 123.299 121.223 0.034 0.000 2.747 356 L HA -0.134 4.221 4.340 0.025 0.000 0.286 356 L C 0.617 177.489 176.870 0.004 0.000 1.216 356 L CA 0.231 55.075 54.840 0.006 0.000 0.930 356 L CB -0.076 41.966 42.059 -0.029 0.000 1.216 356 L HN 0.321 nan 8.230 nan 0.000 0.486 357 C N 6.481 125.799 119.300 0.029 0.000 2.298 357 C HA -0.048 4.427 4.460 0.025 0.000 0.395 357 C C 1.947 176.876 174.990 -0.102 0.000 1.526 357 C CA -0.141 58.886 59.018 0.014 0.000 1.458 357 C CB -1.408 26.400 27.740 0.114 0.000 2.506 357 C HN 0.940 nan 8.230 nan 0.000 0.604 358 L N 5.066 126.260 121.223 -0.048 0.000 2.291 358 L HA 0.075 4.430 4.340 0.025 0.000 0.214 358 L C 2.454 179.258 176.870 -0.110 0.000 1.120 358 L CA 1.486 56.285 54.840 -0.067 0.000 0.799 358 L CB -0.442 41.615 42.059 -0.003 0.000 0.925 358 L HN 0.986 nan 8.230 nan 0.000 0.446 359 G N -0.558 108.183 108.800 -0.099 0.000 2.985 359 G HA2 -0.102 3.874 3.960 0.025 0.000 0.209 359 G HA3 -0.102 3.874 3.960 0.025 0.000 0.209 359 G C 1.378 176.128 174.900 -0.249 0.000 1.165 359 G CA 0.118 45.160 45.100 -0.097 0.000 0.776 359 G HN 0.547 nan 8.290 nan 0.000 0.541 360 Q N -0.120 119.340 119.800 -0.568 0.000 2.181 360 Q HA -0.219 4.136 4.340 0.025 0.000 0.205 360 Q C 1.825 177.375 176.000 -0.750 0.000 0.980 360 Q CA 1.504 56.607 55.803 -1.167 0.000 0.862 360 Q CB -0.510 27.185 28.738 -1.738 0.000 0.905 360 Q HN 0.473 nan 8.270 nan 0.000 0.429 361 H N 0.321 119.223 119.070 -0.280 0.000 2.363 361 H HA -0.029 4.542 4.556 0.025 0.000 0.301 361 H C 2.167 177.452 175.328 -0.071 0.000 1.074 361 H CA 1.265 57.225 56.048 -0.147 0.000 1.354 361 H CB -0.265 29.435 29.762 -0.102 0.000 1.397 361 H HN 0.260 nan 8.280 nan 0.000 0.516 362 L N 1.308 122.549 121.223 0.030 0.000 2.046 362 L HA -0.077 4.278 4.340 0.025 0.000 0.208 362 L C 2.539 179.439 176.870 0.051 0.000 1.077 362 L CA 1.812 56.673 54.840 0.035 0.000 0.747 362 L CB -0.893 41.177 42.059 0.019 0.000 0.896 362 L HN 0.186 nan 8.230 nan 0.000 0.432 363 A N -0.387 122.454 122.820 0.035 0.000 1.883 363 A HA -0.247 4.088 4.320 0.025 0.000 0.217 363 A C 2.434 180.117 177.584 0.165 0.000 1.186 363 A CA 1.975 54.088 52.037 0.127 0.000 0.624 363 A CB -0.593 18.541 19.000 0.224 0.000 0.822 363 A HN 0.517 nan 8.150 nan 0.000 0.444 364 R N -1.236 119.336 120.500 0.121 0.000 2.096 364 R HA -0.080 4.275 4.340 0.025 0.000 0.235 364 R C 2.337 178.728 176.300 0.153 0.000 1.127 364 R CA 1.178 57.367 56.100 0.150 0.000 0.968 364 R CB -0.237 30.136 30.300 0.122 0.000 0.861 364 R HN 0.303 nan 8.270 nan 0.000 0.440 365 R N 1.070 121.650 120.500 0.134 0.000 2.075 365 R HA -0.087 4.268 4.340 0.025 0.000 0.232 365 R C 1.954 178.378 176.300 0.207 0.000 1.126 365 R CA 1.284 57.470 56.100 0.143 0.000 0.963 365 R CB -0.478 29.889 30.300 0.111 0.000 0.858 365 R HN 0.437 nan 8.270 nan 0.000 0.435 366 E N 0.246 120.586 120.200 0.233 0.000 2.085 366 E HA -0.156 4.209 4.350 0.025 0.000 0.194 366 E C 2.092 178.959 176.600 0.445 0.000 0.994 366 E CA 1.205 57.843 56.400 0.397 0.000 0.801 366 E CB -0.202 29.684 29.700 0.311 0.000 0.743 366 E HN 0.271 nan 8.360 nan 0.000 0.453 367 I N 0.729 121.503 120.570 0.340 0.000 2.163 367 I HA -0.267 3.918 4.170 0.025 0.000 0.240 367 I C 2.398 178.650 176.117 0.224 0.000 1.081 367 I CA 1.048 62.540 61.300 0.320 0.000 1.353 367 I CB -0.185 38.025 38.000 0.351 0.000 1.054 367 I HN 0.063 nan 8.210 nan 0.000 0.407 368 I N -0.043 120.639 120.570 0.187 0.000 2.179 368 I HA -0.261 3.924 4.170 0.025 0.000 0.242 368 I C 2.499 178.691 176.117 0.125 0.000 1.088 368 I CA 1.205 62.583 61.300 0.129 0.000 1.357 368 I CB -0.316 37.749 38.000 0.108 0.000 1.051 368 I HN 0.008 nan 8.210 nan 0.000 0.409 369 V N 0.351 120.362 119.914 0.162 0.000 2.332 369 V HA -0.315 3.820 4.120 0.025 0.000 0.248 369 V C 2.483 178.660 176.094 0.138 0.000 1.055 369 V CA 2.498 64.894 62.300 0.160 0.000 1.038 369 V CB -1.002 30.951 31.823 0.216 0.000 0.651 369 V HN 0.482 nan 8.190 nan 0.000 0.450 370 T N 0.387 115.033 114.554 0.153 0.000 2.674 370 T HA -0.138 4.228 4.350 0.025 0.000 0.265 370 T C 1.876 176.590 174.700 0.023 0.000 1.039 370 T CA 1.662 63.799 62.100 0.062 0.000 1.150 370 T CB -0.295 68.627 68.868 0.091 0.000 0.864 370 T HN 0.299 nan 8.240 nan 0.000 0.427 371 L N 0.413 121.656 121.223 0.033 0.000 2.046 371 L HA -0.085 4.270 4.340 0.025 0.000 0.208 371 L C 2.739 179.644 176.870 0.057 0.000 1.077 371 L CA 1.391 56.238 54.840 0.013 0.000 0.747 371 L CB -0.488 41.574 42.059 0.005 0.000 0.896 371 L HN 0.214 nan 8.230 nan 0.000 0.432 372 K N -0.026 120.409 120.400 0.058 0.000 2.009 372 K HA -0.197 4.138 4.320 0.025 0.000 0.210 372 K C 2.125 178.756 176.600 0.052 0.000 1.049 372 K CA 1.473 57.792 56.287 0.054 0.000 0.929 372 K CB 0.091 32.623 32.500 0.054 0.000 0.714 372 K HN 0.180 nan 8.250 nan 0.000 0.440 373 E N -0.007 120.226 120.200 0.054 0.000 2.077 373 E HA -0.228 4.137 4.350 0.025 0.000 0.193 373 E C 1.701 178.300 176.600 -0.002 0.000 0.989 373 E CA 0.815 57.230 56.400 0.026 0.000 0.800 373 E CB -0.357 29.365 29.700 0.036 0.000 0.746 373 E HN 0.530 nan 8.360 nan 0.000 0.452 374 W N 1.500 122.690 121.300 -0.182 0.000 2.378 374 W HA -0.089 4.420 4.660 -0.252 0.000 0.313 374 W C 1.922 178.328 176.519 -0.189 0.000 1.197 374 W CA 0.919 58.101 57.345 -0.272 0.000 1.304 374 W CB -0.440 28.778 29.460 -0.404 0.000 1.148 374 W HN 0.020 nan 8.180 nan 0.000 0.494 375 L N 0.320 121.687 121.223 0.239 0.000 2.191 375 L HA -0.223 4.132 4.340 0.025 0.000 0.212 375 L C 2.367 179.268 176.870 0.052 0.000 1.103 375 L CA 1.604 56.561 54.840 0.196 0.000 0.769 375 L CB -1.148 41.009 42.059 0.163 0.000 0.908 375 L HN -0.131 nan 8.230 nan 0.000 0.438 376 T N -0.869 113.686 114.554 0.002 0.000 2.857 376 T HA -0.099 4.266 4.350 0.025 0.000 0.266 376 T C 2.059 176.705 174.700 -0.090 0.000 1.048 376 T CA 1.176 63.258 62.100 -0.031 0.000 1.139 376 T CB 0.026 68.880 68.868 -0.023 0.000 0.874 376 T HN 0.311 nan 8.240 nan 0.000 0.455 377 R N -0.273 120.117 120.500 -0.184 0.000 2.175 377 R HA 0.355 4.710 4.340 0.025 0.000 0.202 377 R C 0.418 176.497 176.300 -0.367 0.000 1.018 377 R CA 0.565 56.506 56.100 -0.265 0.000 1.029 377 R CB 0.546 30.646 30.300 -0.333 0.000 0.959 377 R HN 0.287 nan 8.270 nan 0.000 0.480 378 I N 1.817 122.094 120.570 -0.489 0.000 2.926 378 I HA 0.185 4.370 4.170 0.025 0.000 0.295 378 I C -2.033 174.046 176.117 -0.063 0.000 1.463 378 I CA -1.545 59.426 61.300 -0.549 0.000 0.892 378 I CB 1.921 39.092 38.000 -1.381 0.000 1.874 378 I HN -0.159 nan 8.210 nan 0.000 0.620 379 P HA -0.116 nan 4.420 nan 0.000 0.218 379 P C 0.290 177.677 177.300 0.146 0.000 1.149 379 P CA 1.380 64.554 63.100 0.123 0.000 0.817 379 P CB 0.261 31.988 31.700 0.045 0.000 0.785 380 D N -0.237 120.253 120.400 0.150 0.000 2.440 380 D HA 0.376 5.031 4.640 0.025 0.000 0.239 380 D C -0.881 175.583 176.300 0.273 0.000 1.084 380 D CA -0.757 53.297 54.000 0.089 0.000 0.843 380 D CB 0.499 41.343 40.800 0.072 0.000 1.097 380 D HN -0.079 nan 8.370 nan 0.000 0.531 381 F N 0.247 120.277 119.950 0.132 0.000 2.645 381 F HA 0.770 5.530 4.527 0.388 0.000 0.310 381 F C -0.989 174.892 175.800 0.136 0.000 1.102 381 F CA -0.916 57.218 58.000 0.223 0.000 0.952 381 F CB 1.277 40.455 39.000 0.297 0.000 1.326 381 F HN 0.026 nan 8.300 nan 0.000 0.456 382 S N 1.373 117.279 115.700 0.343 0.000 2.588 382 S HA 0.605 5.090 4.470 0.025 0.000 0.275 382 S C -0.969 173.758 174.600 0.211 0.000 1.130 382 S CA -0.788 57.509 58.200 0.161 0.000 0.855 382 S CB 1.784 65.039 63.200 0.092 0.000 1.116 382 S HN 0.593 nan 8.310 nan 0.000 0.472 383 I N 2.353 122.993 120.570 0.116 0.000 2.752 383 I HA 0.063 4.248 4.170 0.025 0.000 0.289 383 I C 1.115 177.283 176.117 0.084 0.000 1.197 383 I CA -0.096 61.261 61.300 0.095 0.000 1.432 383 I CB -0.728 37.301 38.000 0.049 0.000 1.359 383 I HN 0.803 nan 8.210 nan 0.000 0.571 384 A N 9.558 132.429 122.820 0.085 0.000 2.584 384 A HA 0.178 4.513 4.320 0.025 0.000 0.239 384 A C -1.975 175.631 177.584 0.036 0.000 1.043 384 A CA -0.671 51.399 52.037 0.056 0.000 0.756 384 A CB -0.979 18.047 19.000 0.044 0.000 0.963 384 A HN 0.537 nan 8.150 nan 0.000 0.511 385 P HA 0.183 nan 4.420 nan 0.000 0.260 385 P C 1.113 178.421 177.300 0.014 0.000 1.172 385 P CA 1.870 64.980 63.100 0.017 0.000 0.760 385 P CB 0.365 32.071 31.700 0.010 0.000 0.773 386 G N 2.069 110.877 108.800 0.013 0.000 2.199 386 G HA2 -0.194 3.781 3.960 0.025 0.000 0.254 386 G HA3 -0.194 3.781 3.960 0.025 0.000 0.254 386 G C 0.413 175.321 174.900 0.014 0.000 0.982 386 G CA 0.005 45.112 45.100 0.011 0.000 0.632 386 G HN 0.867 nan 8.290 nan 0.000 0.529 387 A N 0.038 122.869 122.820 0.019 0.000 2.401 387 A HA 0.682 5.017 4.320 0.025 0.000 0.259 387 A C 0.359 177.955 177.584 0.020 0.000 1.103 387 A CA 0.665 52.715 52.037 0.023 0.000 0.789 387 A CB 0.650 19.670 19.000 0.033 0.000 1.035 387 A HN 0.642 nan 8.150 nan 0.000 0.491 388 Q N 2.224 122.035 119.800 0.018 0.000 2.333 388 Q HA 0.444 4.799 4.340 0.025 0.000 0.265 388 Q C -1.062 174.948 176.000 0.018 0.000 0.989 388 Q CA -0.788 55.022 55.803 0.012 0.000 0.842 388 Q CB 0.892 29.635 28.738 0.007 0.000 1.262 388 Q HN 0.658 nan 8.270 nan 0.000 0.451 389 I N 4.031 124.610 120.570 0.014 0.000 2.471 389 I HA 0.099 4.284 4.170 0.025 0.000 0.286 389 I C 0.177 176.308 176.117 0.024 0.000 1.079 389 I CA 0.058 61.380 61.300 0.037 0.000 1.398 389 I CB 0.817 38.857 38.000 0.066 0.000 1.403 389 I HN 0.568 nan 8.210 nan 0.000 0.530 390 Q N 6.230 126.077 119.800 0.079 0.000 2.278 390 Q HA 0.370 4.725 4.340 0.025 0.000 0.257 390 Q C -0.376 175.770 176.000 0.242 0.000 0.928 390 Q CA -0.290 55.572 55.803 0.099 0.000 0.932 390 Q CB 1.575 30.359 28.738 0.076 0.000 1.221 390 Q HN 0.558 nan 8.270 nan 0.000 0.434 391 H N 1.106 120.234 119.070 0.096 0.000 2.496 391 H HA 0.391 4.959 4.556 0.020 0.000 0.342 391 H C 0.056 175.459 175.328 0.125 0.000 1.170 391 H CA -0.714 55.418 56.048 0.140 0.000 1.274 391 H CB 1.640 31.549 29.762 0.245 0.000 1.538 391 H HN 0.422 nan 8.280 nan 0.000 0.542 392 K N 0.457 120.996 120.400 0.231 0.000 2.385 392 K HA 0.570 4.905 4.320 0.025 0.000 0.248 392 K C -1.125 175.608 176.600 0.222 0.000 0.955 392 K CA -0.919 55.475 56.287 0.180 0.000 0.816 392 K CB 2.466 35.032 32.500 0.111 0.000 1.250 392 K HN 0.362 nan 8.250 nan 0.000 0.434 393 S N 0.158 115.992 115.700 0.224 0.000 2.513 393 S HA 0.870 5.355 4.470 0.025 0.000 0.299 393 S C -0.597 174.133 174.600 0.216 0.000 1.087 393 S CA 0.157 58.527 58.200 0.285 0.000 1.012 393 S CB 1.429 64.821 63.200 0.320 0.000 1.044 393 S HN 1.029 nan 8.310 nan 0.000 0.485 394 G N 2.708 111.610 108.800 0.169 0.000 2.435 394 G HA2 0.236 4.211 3.960 0.025 0.000 0.228 394 G HA3 0.236 4.211 3.960 0.025 0.000 0.228 394 G C 0.247 175.113 174.900 -0.056 0.000 1.198 394 G CA -0.291 44.801 45.100 -0.012 0.000 0.948 394 G HN 0.603 nan 8.290 nan 0.000 0.487 395 I N 0.107 120.634 120.570 -0.073 0.000 2.286 395 I HA 0.042 4.227 4.170 0.025 0.000 0.245 395 I C 0.461 176.520 176.117 -0.097 0.000 1.104 395 I CA 1.093 62.315 61.300 -0.130 0.000 1.397 395 I CB 0.004 37.822 38.000 -0.302 0.000 1.072 395 I HN -0.003 nan 8.210 nan 0.000 0.417 396 V N 1.194 121.076 119.914 -0.054 0.000 2.304 396 V HA 0.245 4.380 4.120 0.025 0.000 0.278 396 V C 0.137 176.251 176.094 0.033 0.000 1.018 396 V CA -0.552 61.737 62.300 -0.018 0.000 0.814 396 V CB 0.942 32.764 31.823 -0.001 0.000 1.021 396 V HN 0.099 nan 8.190 nan 0.000 0.440 397 S N 2.786 118.513 115.700 0.046 0.000 2.600 397 S HA 0.775 5.260 4.470 0.025 0.000 0.265 397 S C 0.628 175.358 174.600 0.218 0.000 1.325 397 S CA 0.387 58.674 58.200 0.146 0.000 1.002 397 S CB 1.425 64.696 63.200 0.119 0.000 0.921 397 S HN 1.149 nan 8.310 nan 0.000 0.554 398 G N -0.425 108.473 108.800 0.162 0.000 2.554 398 G HA2 0.508 4.483 3.960 0.025 0.000 0.306 398 G HA3 0.508 4.483 3.960 0.025 0.000 0.306 398 G C -1.931 172.702 174.900 -0.445 0.000 1.320 398 G CA -0.539 44.404 45.100 -0.262 0.000 0.800 398 G HN 0.637 nan 8.290 nan 0.000 0.481 399 V N 1.506 121.107 119.914 -0.522 0.000 2.409 399 V HA 0.308 4.443 4.120 0.025 0.000 0.291 399 V C 0.886 176.913 176.094 -0.111 0.000 1.020 399 V CA -0.580 61.535 62.300 -0.309 0.000 0.848 399 V CB 1.506 33.087 31.823 -0.404 0.000 0.990 399 V HN 0.760 nan 8.190 nan 0.000 0.430 400 Q N 2.886 122.684 119.800 -0.003 0.000 2.084 400 Q HA 0.061 4.416 4.340 0.025 0.000 0.202 400 Q C 0.691 176.695 176.000 0.006 0.000 0.978 400 Q CA 1.551 57.361 55.803 0.011 0.000 0.844 400 Q CB 0.276 29.039 28.738 0.041 0.000 0.898 400 Q HN 0.899 nan 8.270 nan 0.000 0.426 401 A N -0.123 122.709 122.820 0.020 0.000 2.604 401 A HA 0.534 4.870 4.320 0.025 0.000 0.295 401 A C -1.717 175.894 177.584 0.044 0.000 1.067 401 A CA -0.595 51.460 52.037 0.029 0.000 0.683 401 A CB 1.378 20.398 19.000 0.035 0.000 1.281 401 A HN 0.100 nan 8.150 nan 0.000 0.407 402 L N 2.721 123.984 121.223 0.067 0.000 2.488 402 L HA 0.465 4.821 4.340 0.025 0.000 0.250 402 L C -2.568 174.374 176.870 0.120 0.000 1.280 402 L CA -1.805 53.086 54.840 0.085 0.000 0.929 402 L CB 1.442 43.556 42.059 0.092 0.000 1.200 402 L HN 0.424 nan 8.230 nan 0.000 0.495 403 P HA 0.216 nan 4.420 nan 0.000 0.276 403 P C -0.903 176.483 177.300 0.143 0.000 1.253 403 P CA 0.144 63.311 63.100 0.112 0.000 0.766 403 P CB 0.879 32.622 31.700 0.072 0.000 0.845 404 L N 3.949 125.302 121.223 0.217 0.000 2.333 404 L HA 0.716 5.071 4.340 0.025 0.000 0.269 404 L C 0.462 177.508 176.870 0.294 0.000 1.010 404 L CA -1.246 53.787 54.840 0.322 0.000 0.818 404 L CB 2.212 44.541 42.059 0.449 0.000 1.306 404 L HN 0.207 nan 8.230 nan 0.000 0.430 405 V N -1.173 118.933 119.914 0.320 0.000 2.962 405 V HA 0.793 4.929 4.120 0.025 0.000 0.313 405 V C -1.585 174.750 176.094 0.402 0.000 1.099 405 V CA -0.594 61.772 62.300 0.110 0.000 0.971 405 V CB 1.764 33.595 31.823 0.014 0.000 1.028 405 V HN 0.955 nan 8.190 nan 0.000 0.430 406 W N 0.782 122.154 121.300 0.120 0.000 3.137 406 W HA 0.754 5.397 4.660 -0.028 0.000 0.324 406 W C -1.492 175.062 176.519 0.059 0.000 1.253 406 W CA -0.753 56.660 57.345 0.113 0.000 1.183 406 W CB 1.010 30.557 29.460 0.144 0.000 1.424 406 W HN 0.662 nan 8.180 nan 0.000 0.566 407 D N 2.222 122.765 120.400 0.238 0.000 2.316 407 D HA 0.315 4.970 4.640 0.025 0.000 0.245 407 D C -1.430 175.009 176.300 0.232 0.000 1.171 407 D CA -2.471 51.605 54.000 0.126 0.000 0.856 407 D CB 1.791 42.650 40.800 0.097 0.000 1.090 407 D HN 0.065 nan 8.370 nan 0.000 0.476 408 P HA -0.070 nan 4.420 nan 0.000 0.221 408 P C 0.782 178.161 177.300 0.131 0.000 1.145 408 P CA 0.841 64.069 63.100 0.213 0.000 0.795 408 P CB 0.225 31.983 31.700 0.096 0.000 0.775 409 A N -0.389 122.484 122.820 0.090 0.000 2.066 409 A HA -0.091 4.244 4.320 0.025 0.000 0.218 409 A C 2.006 179.626 177.584 0.059 0.000 1.157 409 A CA 1.829 53.901 52.037 0.058 0.000 0.670 409 A CB -1.637 17.387 19.000 0.040 0.000 0.804 409 A HN 0.329 nan 8.150 nan 0.000 0.453 410 T N -1.854 112.750 114.554 0.084 0.000 3.194 410 T HA 0.153 4.519 4.350 0.025 0.000 0.251 410 T C 0.785 175.514 174.700 0.048 0.000 1.132 410 T CA 0.764 62.905 62.100 0.068 0.000 1.028 410 T CB -0.969 67.950 68.868 0.085 0.000 0.976 410 T HN 0.529 nan 8.240 nan 0.000 0.535 411 T N -0.230 114.353 114.554 0.048 0.000 2.948 411 T HA 0.692 5.057 4.350 0.025 0.000 0.285 411 T C -0.941 173.745 174.700 -0.023 0.000 1.019 411 T CA -1.050 61.040 62.100 -0.016 0.000 1.013 411 T CB 1.875 70.730 68.868 -0.022 0.000 1.117 411 T HN 0.544 nan 8.240 nan 0.000 0.533 412 K N 0.010 120.375 120.400 -0.059 0.000 2.535 412 K HA 0.734 5.069 4.320 0.025 0.000 0.251 412 K C -0.806 175.758 176.600 -0.059 0.000 0.942 412 K CA -1.085 55.177 56.287 -0.042 0.000 0.798 412 K CB 1.779 34.260 32.500 -0.031 0.000 1.267 412 K HN 0.774 nan 8.250 nan 0.000 0.434 413 A N 2.604 125.401 122.820 -0.039 0.000 2.477 413 A HA 0.466 4.801 4.320 0.025 0.000 0.246 413 A C -0.101 177.463 177.584 -0.034 0.000 1.078 413 A CA -0.275 51.739 52.037 -0.039 0.000 0.770 413 A CB 0.284 19.271 19.000 -0.022 0.000 1.011 413 A HN 0.492 nan 8.150 nan 0.000 0.494 414 V N 0.000 119.892 119.914 -0.036 0.000 2.409 414 V HA 0.000 4.135 4.120 0.025 0.000 0.244 414 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556