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 2p2d_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKSIYVAYTG GTIGMQRSEQ GYIPVSGHLQ RQLALMPEFH RPEMPDFTIH DATA SEQUENCE EYTPLMDSSD MTPEDWQHIA EDIKAHYDDY DGFVILHGTD TMAYTASALS DATA SEQUENCE FMLENLGKPV IVTGSQIPLA ELRSDGQINL LNALYVAANY PINEVTLFFN DATA SEQUENCE NRLYRGNRTT KAHADGFDAF ASPNLPPLLE AGIHIRRLNT PPAPHGEGEL DATA SEQUENCE IVHPITPQPI GVVTIYPGIS ADVVRNFLRQ PVKALILRSY GVGNAPQNKA DATA SEQUENCE FLQELQEASD RGIVVVNLTQ CMSGKVNMXX XXXXNALAHA GVIGGADMTV DATA SEQUENCE EATLTKLHYL LSQELDTETI RKAMSQNLRG ELTPD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.586 176.600 -0.023 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.504 32.500 0.006 0.000 1.064 4 K N 0.833 121.219 120.400 -0.023 0.000 2.107 4 K HA 0.372 4.692 4.320 -0.001 0.000 0.251 4 K C -0.384 176.219 176.600 0.005 0.000 1.012 4 K CA -0.227 56.041 56.287 -0.032 0.000 0.920 4 K CB 1.644 34.112 32.500 -0.054 0.000 1.033 4 K HN 0.490 nan 8.250 nan 0.000 0.478 5 S N 1.672 117.381 115.700 0.015 0.000 2.557 5 S HA 0.554 5.024 4.470 -0.001 0.000 0.291 5 S C -1.009 173.704 174.600 0.188 0.000 1.116 5 S CA -0.816 57.446 58.200 0.104 0.000 0.992 5 S CB 0.476 63.695 63.200 0.032 0.000 1.028 5 S HN 0.313 nan 8.310 nan 0.000 0.484 6 I N 4.259 124.956 120.570 0.212 0.000 2.474 6 I HA 0.357 4.526 4.170 -0.001 0.000 0.294 6 I C -0.765 175.314 176.117 -0.063 0.000 1.005 6 I CA -0.810 60.520 61.300 0.051 0.000 1.113 6 I CB 1.488 39.495 38.000 0.011 0.000 1.289 6 I HN 0.762 nan 8.210 nan 0.000 0.436 7 Y N 5.699 125.623 120.300 -0.627 0.000 2.328 7 Y HA 0.494 5.043 4.550 -0.001 0.000 0.337 7 Y C -0.473 175.284 175.900 -0.238 0.000 1.008 7 Y CA -0.447 57.188 58.100 -0.776 0.000 1.129 7 Y CB 1.328 39.045 38.460 -1.238 0.000 1.185 7 Y HN 0.259 nan 8.280 nan 0.000 0.476 8 V N 6.546 126.172 119.914 -0.480 0.000 2.328 8 V HA 0.561 4.681 4.120 -0.001 0.000 0.278 8 V C -0.099 175.848 176.094 -0.246 0.000 1.021 8 V CA -0.809 61.352 62.300 -0.232 0.000 0.838 8 V CB 0.860 32.590 31.823 -0.156 0.000 0.999 8 V HN 0.933 nan 8.190 nan 0.000 0.447 9 A N 5.151 127.979 122.820 0.014 0.000 2.316 9 A HA 0.489 4.808 4.320 -0.001 0.000 0.311 9 A C -0.634 176.958 177.584 0.013 0.000 1.339 9 A CA -0.275 51.850 52.037 0.146 0.000 0.960 9 A CB -0.172 19.026 19.000 0.330 0.000 1.152 9 A HN 0.815 nan 8.150 nan 0.000 0.547 10 Y N 4.237 124.445 120.300 -0.154 0.000 2.650 10 Y HA 0.290 4.839 4.550 -0.001 0.000 0.343 10 Y C 1.472 177.170 175.900 -0.338 0.000 1.078 10 Y CA -0.405 57.583 58.100 -0.186 0.000 1.356 10 Y CB 0.180 38.577 38.460 -0.104 0.000 1.204 10 Y HN 0.704 nan 8.280 nan 0.000 0.508 11 T N 0.942 115.163 114.554 -0.556 0.000 2.985 11 T HA 0.470 4.820 4.350 -0.001 0.000 0.266 11 T C 0.914 175.292 174.700 -0.536 0.000 1.076 11 T CA 0.779 62.405 62.100 -0.791 0.000 1.135 11 T CB -0.271 68.201 68.868 -0.661 0.000 0.890 11 T HN 0.995 nan 8.240 nan 0.000 0.480 12 G N -0.930 107.610 108.800 -0.434 0.000 2.320 12 G HA2 0.497 4.456 3.960 -0.001 0.000 0.274 12 G HA3 0.497 4.456 3.960 -0.001 0.000 0.274 12 G C -0.116 174.790 174.900 0.011 0.000 1.324 12 G CA -0.213 44.723 45.100 -0.273 0.000 0.957 12 G HN 1.693 nan 8.290 nan 0.000 0.481 13 G N -2.816 106.003 108.800 0.032 0.000 2.587 13 G HA2 0.363 4.322 3.960 -0.001 0.000 0.686 13 G HA3 0.363 4.322 3.960 -0.001 0.000 0.686 13 G C 0.771 175.742 174.900 0.118 0.000 1.236 13 G CA 0.528 45.681 45.100 0.089 0.000 0.820 13 G HN 1.762 nan 8.290 nan 0.000 0.645 14 T N 0.816 115.427 114.554 0.094 0.000 2.737 14 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 14 T C 2.499 177.207 174.700 0.014 0.000 1.040 14 T CA 1.856 63.982 62.100 0.044 0.000 1.142 14 T CB -0.226 68.669 68.868 0.045 0.000 0.861 14 T HN 0.726 nan 8.240 nan 0.000 0.456 15 I N 0.856 121.461 120.570 0.058 0.000 2.300 15 I HA -0.170 4.000 4.170 -0.001 0.000 0.252 15 I C 2.099 178.199 176.117 -0.028 0.000 1.119 15 I CA 1.550 62.858 61.300 0.013 0.000 1.384 15 I CB -0.173 37.846 38.000 0.032 0.000 1.062 15 I HN 0.336 nan 8.210 nan 0.000 0.426 16 G N -0.060 108.770 108.800 0.050 0.000 3.233 16 G HA2 0.246 4.205 3.960 -0.001 0.000 0.234 16 G HA3 0.246 4.205 3.960 -0.001 0.000 0.234 16 G C 0.613 175.648 174.900 0.225 0.000 1.137 16 G CA -0.451 44.687 45.100 0.064 0.000 0.763 16 G HN 0.188 nan 8.290 nan 0.000 0.549 17 M N -0.038 119.637 119.600 0.125 0.000 2.163 17 M HA 0.358 4.838 4.480 -0.001 0.000 0.305 17 M C 0.180 176.497 176.300 0.028 0.000 1.166 17 M CA 0.109 55.461 55.300 0.086 0.000 1.132 17 M CB 1.090 33.712 32.600 0.036 0.000 1.413 17 M HN 0.038 nan 8.290 nan 0.000 0.478 18 Q N 0.208 119.981 119.800 -0.045 0.000 2.456 18 Q HA 0.439 4.778 4.340 -0.001 0.000 0.283 18 Q C -1.283 174.804 176.000 0.145 0.000 1.084 18 Q CA -0.813 54.905 55.803 -0.142 0.000 0.801 18 Q CB 2.438 30.782 28.738 -0.657 0.000 1.434 18 Q HN 0.603 nan 8.270 nan 0.000 0.419 19 R N 0.443 121.045 120.500 0.170 0.000 2.694 19 R HA 0.289 4.628 4.340 -0.001 0.000 0.268 19 R C -0.252 176.054 176.300 0.010 0.000 1.061 19 R CA 0.578 56.746 56.100 0.112 0.000 1.133 19 R CB 0.749 31.096 30.300 0.078 0.000 1.020 19 R HN 0.766 nan 8.270 nan 0.000 0.475 20 S N -0.621 115.057 115.700 -0.036 0.000 2.661 20 S HA 0.147 4.617 4.470 -0.001 0.000 0.268 20 S C 0.289 174.859 174.600 -0.051 0.000 1.162 20 S CA -1.026 57.154 58.200 -0.032 0.000 0.817 20 S CB 1.341 64.531 63.200 -0.017 0.000 1.141 20 S HN 0.560 nan 8.310 nan 0.000 0.477 21 E N 0.337 120.516 120.200 -0.035 0.000 2.204 21 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 21 E C 1.684 178.259 176.600 -0.043 0.000 0.989 21 E CA 1.676 58.054 56.400 -0.035 0.000 0.824 21 E CB -0.369 29.318 29.700 -0.022 0.000 0.756 21 E HN 0.861 nan 8.360 nan 0.000 0.477 22 Q N 0.669 120.445 119.800 -0.040 0.000 2.225 22 Q HA 0.465 4.805 4.340 -0.001 0.000 0.259 22 Q C 0.717 176.683 176.000 -0.056 0.000 0.872 22 Q CA 0.492 56.272 55.803 -0.039 0.000 1.042 22 Q CB 0.044 28.770 28.738 -0.020 0.000 1.142 22 Q HN 0.297 nan 8.270 nan 0.000 0.463 23 G N -0.342 108.395 108.800 -0.107 0.000 2.615 23 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.218 23 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.218 23 G C -0.237 174.570 174.900 -0.154 0.000 1.339 23 G CA -0.429 44.554 45.100 -0.195 0.000 0.884 23 G HN 0.682 nan 8.290 nan 0.000 0.559 24 Y N 0.455 120.760 120.300 0.010 0.000 2.442 24 Y HA 0.467 5.017 4.550 -0.001 0.000 0.330 24 Y C 1.439 177.343 175.900 0.006 0.000 1.129 24 Y CA 0.322 58.428 58.100 0.009 0.000 1.365 24 Y CB 0.481 38.958 38.460 0.028 0.000 1.233 24 Y HN 0.653 nan 8.280 nan 0.000 0.529 25 I N 2.113 122.788 120.570 0.174 0.000 2.865 25 I HA 0.592 4.761 4.170 -0.001 0.000 0.302 25 I C -2.896 173.263 176.117 0.071 0.000 1.140 25 I CA -3.084 58.271 61.300 0.090 0.000 1.021 25 I CB 2.350 40.378 38.000 0.046 0.000 1.233 25 I HN 0.219 nan 8.210 nan 0.000 0.427 26 P HA 0.222 nan 4.420 nan 0.000 0.276 26 P C -0.869 176.463 177.300 0.054 0.000 1.230 26 P CA -0.177 62.961 63.100 0.063 0.000 0.776 26 P CB 1.708 33.432 31.700 0.041 0.000 0.888 27 V N 2.397 122.360 119.914 0.082 0.000 2.524 27 V HA 0.157 4.276 4.120 -0.001 0.000 0.297 27 V C 0.500 176.677 176.094 0.139 0.000 1.035 27 V CA -0.654 61.693 62.300 0.079 0.000 0.867 27 V CB 1.655 33.494 31.823 0.027 0.000 1.004 27 V HN 0.655 nan 8.190 nan 0.000 0.426 28 S N 3.844 119.605 115.700 0.102 0.000 2.537 28 S HA 0.424 4.894 4.470 -0.001 0.000 0.286 28 S C 1.406 176.087 174.600 0.134 0.000 1.299 28 S CA 1.182 59.448 58.200 0.110 0.000 1.067 28 S CB 0.298 63.537 63.200 0.066 0.000 0.864 28 S HN 2.097 nan 8.310 nan 0.000 0.494 29 G N 4.026 112.922 108.800 0.160 0.000 2.205 29 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 29 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 29 G C 0.653 175.629 174.900 0.126 0.000 0.980 29 G CA 1.001 46.178 45.100 0.128 0.000 0.632 29 G HN 0.945 nan 8.290 nan 0.000 0.533 30 H N 0.374 119.484 119.070 0.067 0.000 2.321 30 H HA 0.189 4.745 4.556 -0.001 0.000 0.300 30 H C 2.588 177.907 175.328 -0.016 0.000 1.087 30 H CA 2.167 58.235 56.048 0.033 0.000 1.319 30 H CB -0.300 29.489 29.762 0.045 0.000 1.379 30 H HN 0.458 nan 8.280 nan 0.000 0.501 31 L N 0.075 121.186 121.223 -0.187 0.000 2.046 31 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 31 L C 2.551 179.246 176.870 -0.292 0.000 1.077 31 L CA 2.055 56.669 54.840 -0.377 0.000 0.747 31 L CB -0.502 41.209 42.059 -0.582 0.000 0.896 31 L HN 0.372 nan 8.230 nan 0.000 0.432 32 Q N 0.206 119.917 119.800 -0.147 0.000 2.050 32 Q HA -0.284 4.055 4.340 -0.001 0.000 0.202 32 Q C 2.368 178.322 176.000 -0.076 0.000 0.980 32 Q CA 2.150 57.908 55.803 -0.074 0.000 0.840 32 Q CB -0.421 28.319 28.738 0.003 0.000 0.898 32 Q HN 0.449 nan 8.270 nan 0.000 0.424 33 R N -0.732 119.723 120.500 -0.075 0.000 2.083 33 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 33 R C 2.184 178.429 176.300 -0.091 0.000 1.137 33 R CA 1.755 57.821 56.100 -0.057 0.000 0.951 33 R CB -0.147 30.142 30.300 -0.019 0.000 0.851 33 R HN 0.367 nan 8.270 nan 0.000 0.434 34 Q N 0.574 120.255 119.800 -0.198 0.000 2.096 34 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 34 Q C 2.290 178.206 176.000 -0.140 0.000 0.982 34 Q CA 1.359 57.043 55.803 -0.198 0.000 0.850 34 Q CB -0.276 28.249 28.738 -0.355 0.000 0.901 34 Q HN 0.438 nan 8.270 nan 0.000 0.422 35 L N -0.034 121.073 121.223 -0.192 0.000 2.141 35 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 35 L C 2.337 179.282 176.870 0.126 0.000 1.094 35 L CA 0.932 55.652 54.840 -0.200 0.000 0.763 35 L CB -0.535 41.362 42.059 -0.268 0.000 0.908 35 L HN 0.114 nan 8.230 nan 0.000 0.437 36 A N -0.180 122.697 122.820 0.095 0.000 2.015 36 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 36 A C 2.071 179.694 177.584 0.065 0.000 1.163 36 A CA 1.179 53.272 52.037 0.093 0.000 0.646 36 A CB -0.424 18.568 19.000 -0.012 0.000 0.806 36 A HN 0.428 nan 8.150 nan 0.000 0.448 37 L N -1.290 119.974 121.223 0.068 0.000 2.567 37 L HA 0.226 4.565 4.340 -0.001 0.000 0.225 37 L C 0.377 177.317 176.870 0.117 0.000 1.119 37 L CA -0.096 54.781 54.840 0.060 0.000 0.871 37 L CB -0.124 41.952 42.059 0.028 0.000 1.036 37 L HN 0.300 nan 8.230 nan 0.000 0.459 38 M N 1.899 121.618 119.600 0.198 0.000 2.080 38 M HA 0.202 4.681 4.480 -0.001 0.000 0.350 38 M C -1.335 175.186 176.300 0.370 0.000 1.143 38 M CA -1.663 53.790 55.300 0.256 0.000 1.064 38 M CB 1.240 34.024 32.600 0.306 0.000 1.429 38 M HN -0.244 nan 8.290 nan 0.000 0.418 39 P HA -0.260 nan 4.420 nan 0.000 0.217 39 P C 0.882 178.297 177.300 0.190 0.000 1.148 39 P CA 1.626 64.876 63.100 0.250 0.000 0.828 39 P CB -0.139 31.637 31.700 0.127 0.000 0.783 40 E N -0.037 120.214 120.200 0.085 0.000 2.267 40 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 40 E C 1.590 178.072 176.600 -0.197 0.000 0.998 40 E CA 1.049 57.397 56.400 -0.087 0.000 0.830 40 E CB -1.256 28.323 29.700 -0.202 0.000 0.751 40 E HN 0.280 nan 8.360 nan 0.000 0.491 41 F N 0.907 120.789 119.950 -0.113 0.000 2.710 41 F HA 0.040 4.567 4.527 0.000 0.000 0.298 41 F C 1.603 177.204 175.800 -0.332 0.000 1.137 41 F CA 0.692 58.550 58.000 -0.237 0.000 1.444 41 F CB 0.106 38.921 39.000 -0.309 0.000 1.111 41 F HN 0.115 nan 8.300 nan 0.000 0.580 42 H N -0.711 118.507 119.070 0.247 0.000 2.512 42 H HA 0.304 4.860 4.556 -0.001 0.000 0.276 42 H C 0.401 175.780 175.328 0.086 0.000 1.126 42 H CA -0.180 55.960 56.048 0.155 0.000 1.060 42 H CB 0.114 29.939 29.762 0.105 0.000 1.646 42 H HN 0.107 nan 8.280 nan 0.000 0.571 43 R N 1.200 121.769 120.500 0.114 0.000 2.615 43 R HA 0.091 4.430 4.340 -0.001 0.000 0.270 43 R C -1.458 174.882 176.300 0.067 0.000 1.081 43 R CA -1.544 54.596 56.100 0.068 0.000 1.154 43 R CB 0.447 30.755 30.300 0.013 0.000 1.063 43 R HN -0.014 nan 8.270 nan 0.000 0.519 44 P HA -0.170 nan 4.420 nan 0.000 0.217 44 P C 0.123 177.457 177.300 0.057 0.000 1.148 44 P CA 1.334 64.462 63.100 0.047 0.000 0.828 44 P CB 0.278 31.998 31.700 0.032 0.000 0.783 45 E N -2.030 118.207 120.200 0.062 0.000 2.358 45 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 45 E C 0.749 177.454 176.600 0.174 0.000 1.010 45 E CA 0.605 57.070 56.400 0.109 0.000 0.856 45 E CB -0.324 29.425 29.700 0.083 0.000 0.795 45 E HN 0.220 nan 8.360 nan 0.000 0.504 46 M N 1.364 121.039 119.600 0.125 0.000 2.342 46 M HA 0.299 4.778 4.480 -0.001 0.000 0.332 46 M C -2.243 174.137 176.300 0.134 0.000 1.166 46 M CA -2.709 52.681 55.300 0.150 0.000 1.086 46 M CB 0.525 33.187 32.600 0.103 0.000 1.541 46 M HN -0.173 nan 8.290 nan 0.000 0.462 47 P HA 0.175 nan 4.420 nan 0.000 0.276 47 P C -0.886 176.538 177.300 0.207 0.000 1.252 47 P CA -0.392 62.781 63.100 0.120 0.000 0.802 47 P CB 0.713 32.460 31.700 0.079 0.000 1.035 48 D N 0.116 120.600 120.400 0.140 0.000 2.339 48 D HA 0.407 5.046 4.640 -0.001 0.000 0.245 48 D C -0.084 176.345 176.300 0.214 0.000 1.115 48 D CA 0.590 54.649 54.000 0.098 0.000 0.917 48 D CB 0.073 40.895 40.800 0.037 0.000 1.192 48 D HN 0.304 nan 8.370 nan 0.000 0.428 49 F N -2.209 117.784 119.950 0.073 0.000 2.645 49 F HA 0.586 5.112 4.527 -0.001 0.000 0.310 49 F C -0.872 174.952 175.800 0.040 0.000 1.102 49 F CA -0.926 57.103 58.000 0.049 0.000 0.952 49 F CB 1.272 40.267 39.000 -0.008 0.000 1.326 49 F HN -0.031 nan 8.300 nan 0.000 0.456 50 T N 3.764 118.423 114.554 0.175 0.000 2.841 50 T HA 0.607 4.957 4.350 -0.001 0.000 0.283 50 T C -0.812 173.848 174.700 -0.068 0.000 1.000 50 T CA -0.501 61.618 62.100 0.031 0.000 0.977 50 T CB 1.433 70.349 68.868 0.079 0.000 0.979 50 T HN 0.475 nan 8.240 nan 0.000 0.446 51 I N 3.633 124.197 120.570 -0.010 0.000 2.339 51 I HA 0.272 4.441 4.170 -0.001 0.000 0.290 51 I C -0.261 175.858 176.117 0.003 0.000 0.994 51 I CA -0.586 60.702 61.300 -0.020 0.000 1.191 51 I CB 1.184 39.220 38.000 0.061 0.000 1.343 51 I HN 0.709 nan 8.210 nan 0.000 0.458 52 H N 5.874 124.845 119.070 -0.165 0.000 2.638 52 H HA 0.305 4.861 4.556 -0.001 0.000 0.303 52 H C -0.446 174.994 175.328 0.186 0.000 1.034 52 H CA -0.507 55.527 56.048 -0.023 0.000 1.225 52 H CB 0.838 30.558 29.762 -0.070 0.000 1.394 52 H HN 0.619 nan 8.280 nan 0.000 0.477 53 E N 5.410 125.647 120.200 0.062 0.000 2.229 53 E HA 0.121 4.470 4.350 -0.001 0.000 0.283 53 E C -0.737 175.756 176.600 -0.179 0.000 1.030 53 E CA -0.522 55.885 56.400 0.010 0.000 0.836 53 E CB 0.589 30.366 29.700 0.127 0.000 1.068 53 E HN 0.641 nan 8.360 nan 0.000 0.401 54 Y N 2.407 122.419 120.300 -0.480 0.000 2.304 54 Y HA 0.177 4.727 4.550 -0.001 0.000 0.327 54 Y C 0.312 176.079 175.900 -0.221 0.000 1.209 54 Y CA -0.390 57.493 58.100 -0.362 0.000 1.299 54 Y CB 1.612 39.900 38.460 -0.287 0.000 1.249 54 Y HN 0.394 nan 8.280 nan 0.000 0.519 55 T N 4.679 119.212 114.554 -0.035 0.000 2.890 55 T HA 0.283 4.633 4.350 -0.001 0.000 0.295 55 T C -2.267 172.424 174.700 -0.014 0.000 0.993 55 T CA -1.225 60.861 62.100 -0.023 0.000 0.979 55 T CB 1.059 69.917 68.868 -0.017 0.000 0.967 55 T HN 0.435 nan 8.240 nan 0.000 0.441 56 P HA 0.458 nan 4.420 nan 0.000 0.276 56 P C -0.613 176.673 177.300 -0.023 0.000 1.252 56 P CA -0.715 62.380 63.100 -0.009 0.000 0.802 56 P CB 1.048 32.746 31.700 -0.004 0.000 1.035 57 L N 1.146 122.329 121.223 -0.066 0.000 2.380 57 L HA 0.214 4.553 4.340 -0.001 0.000 0.273 57 L C 0.748 177.560 176.870 -0.097 0.000 1.138 57 L CA -0.318 54.436 54.840 -0.143 0.000 0.832 57 L CB 0.331 42.281 42.059 -0.180 0.000 1.124 57 L HN 0.245 nan 8.230 nan 0.000 0.454 58 M N 2.889 122.412 119.600 -0.128 0.000 2.300 58 M HA 0.234 4.713 4.480 -0.001 0.000 0.348 58 M C -0.417 175.823 176.300 -0.100 0.000 1.151 58 M CA -0.512 54.729 55.300 -0.097 0.000 1.046 58 M CB 1.401 33.939 32.600 -0.103 0.000 1.647 58 M HN 0.413 nan 8.290 nan 0.000 0.451 59 D N 1.504 121.871 120.400 -0.056 0.000 2.277 59 D HA 0.105 4.745 4.640 -0.001 0.000 0.249 59 D C 0.973 177.250 176.300 -0.039 0.000 1.134 59 D CA 0.131 54.113 54.000 -0.030 0.000 0.863 59 D CB 1.234 42.030 40.800 -0.007 0.000 1.143 59 D HN 0.726 nan 8.370 nan 0.000 0.458 60 S N 2.140 117.823 115.700 -0.029 0.000 2.440 60 S HA -0.210 4.260 4.470 -0.001 0.000 0.238 60 S C 1.728 176.363 174.600 0.059 0.000 1.010 60 S CA 1.444 59.652 58.200 0.013 0.000 0.972 60 S CB -0.312 62.977 63.200 0.147 0.000 0.774 60 S HN 0.449 nan 8.310 nan 0.000 0.501 61 S N 0.729 116.448 115.700 0.033 0.000 2.522 61 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 61 S C 0.986 175.577 174.600 -0.016 0.000 0.986 61 S CA 0.572 58.781 58.200 0.014 0.000 0.929 61 S CB -0.278 62.928 63.200 0.009 0.000 0.769 61 S HN 0.467 nan 8.310 nan 0.000 0.529 62 D N 1.063 121.450 120.400 -0.021 0.000 2.350 62 D HA 0.252 4.892 4.640 -0.001 0.000 0.213 62 D C 0.490 176.755 176.300 -0.058 0.000 1.031 62 D CA 0.168 54.145 54.000 -0.038 0.000 0.861 62 D CB -0.023 40.759 40.800 -0.031 0.000 0.926 62 D HN 0.482 nan 8.370 nan 0.000 0.520 63 M N 0.573 120.143 119.600 -0.050 0.000 2.245 63 M HA 0.117 4.596 4.480 -0.001 0.000 0.330 63 M C 0.852 177.035 176.300 -0.196 0.000 1.098 63 M CA 0.522 55.775 55.300 -0.079 0.000 1.172 63 M CB 0.787 33.401 32.600 0.023 0.000 1.467 63 M HN -0.093 nan 8.290 nan 0.000 0.454 64 T N -1.574 112.783 114.554 -0.328 0.000 2.838 64 T HA 0.457 4.807 4.350 -0.001 0.000 0.292 64 T C -2.535 171.596 174.700 -0.947 0.000 1.113 64 T CA -1.695 60.091 62.100 -0.523 0.000 1.008 64 T CB 1.734 70.403 68.868 -0.332 0.000 1.259 64 T HN 0.273 nan 8.240 nan 0.000 0.520 65 P HA -0.009 nan 4.420 nan 0.000 0.221 65 P C 1.109 178.104 177.300 -0.507 0.000 1.145 65 P CA 0.953 63.303 63.100 -1.250 0.000 0.795 65 P CB 0.056 31.330 31.700 -0.709 0.000 0.775 66 E N -0.605 119.347 120.200 -0.415 0.000 2.150 66 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 66 E C 1.358 177.659 176.600 -0.498 0.000 0.985 66 E CA 0.874 57.050 56.400 -0.373 0.000 0.814 66 E CB -0.380 29.129 29.700 -0.318 0.000 0.752 66 E HN 0.381 nan 8.360 nan 0.000 0.466 67 D N -0.147 120.057 120.400 -0.328 0.000 2.183 67 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 67 D C 1.641 178.038 176.300 0.161 0.000 0.969 67 D CA 0.628 54.585 54.000 -0.072 0.000 0.842 67 D CB -0.077 40.720 40.800 -0.005 0.000 0.957 67 D HN 0.293 nan 8.370 nan 0.000 0.484 68 W N 1.580 122.895 121.300 0.024 0.000 2.358 68 W HA -0.089 4.570 4.660 -0.000 0.000 0.303 68 W C 2.497 179.065 176.519 0.081 0.000 1.208 68 W CA 0.239 57.627 57.345 0.072 0.000 1.274 68 W CB -1.299 28.195 29.460 0.056 0.000 1.138 68 W HN 0.078 nan 8.180 nan 0.000 0.515 69 Q N -0.166 119.775 119.800 0.234 0.000 2.084 69 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 69 Q C 2.011 178.147 176.000 0.225 0.000 0.978 69 Q CA 2.172 58.076 55.803 0.168 0.000 0.844 69 Q CB -0.867 27.903 28.738 0.053 0.000 0.898 69 Q HN 0.467 nan 8.270 nan 0.000 0.426 70 H N -0.866 118.320 119.070 0.194 0.000 2.353 70 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 70 H C 1.957 177.452 175.328 0.278 0.000 1.090 70 H CA 1.162 57.328 56.048 0.197 0.000 1.327 70 H CB 0.041 29.920 29.762 0.195 0.000 1.383 70 H HN 0.259 nan 8.280 nan 0.000 0.508 71 I N 0.633 121.482 120.570 0.465 0.000 2.202 71 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 71 I C 2.792 179.081 176.117 0.286 0.000 1.091 71 I CA 0.834 62.392 61.300 0.430 0.000 1.368 71 I CB -0.261 37.942 38.000 0.339 0.000 1.058 71 I HN 0.287 nan 8.210 nan 0.000 0.410 72 A N 0.397 123.349 122.820 0.219 0.000 1.933 72 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 72 A C 2.206 179.846 177.584 0.094 0.000 1.175 72 A CA 1.757 53.867 52.037 0.121 0.000 0.628 72 A CB -0.586 18.488 19.000 0.122 0.000 0.814 72 A HN 0.452 nan 8.150 nan 0.000 0.444 73 E N -0.721 119.565 120.200 0.144 0.000 2.106 73 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 73 E C 1.654 178.316 176.600 0.102 0.000 0.984 73 E CA 0.998 57.462 56.400 0.106 0.000 0.806 73 E CB -0.120 29.662 29.700 0.135 0.000 0.750 73 E HN 0.614 nan 8.360 nan 0.000 0.458 74 D N 0.738 121.254 120.400 0.192 0.000 2.097 74 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 74 D C 1.839 178.264 176.300 0.208 0.000 0.984 74 D CA 0.889 55.057 54.000 0.279 0.000 0.826 74 D CB -0.033 41.054 40.800 0.479 0.000 0.973 74 D HN 0.101 nan 8.370 nan 0.000 0.460 75 I N 0.297 120.919 120.570 0.086 0.000 2.226 75 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 75 I C 2.552 178.578 176.117 -0.151 0.000 1.100 75 I CA 0.979 62.152 61.300 -0.211 0.000 1.374 75 I CB -0.265 37.522 38.000 -0.355 0.000 1.057 75 I HN 0.029 nan 8.210 nan 0.000 0.413 76 K N 1.372 121.720 120.400 -0.087 0.000 2.032 76 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 76 K C 2.209 178.790 176.600 -0.033 0.000 1.048 76 K CA 1.719 57.957 56.287 -0.082 0.000 0.927 76 K CB -0.167 32.287 32.500 -0.077 0.000 0.712 76 K HN 0.300 nan 8.250 nan 0.000 0.441 77 A N 0.606 123.378 122.820 -0.080 0.000 1.972 77 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 77 A C 1.439 178.829 177.584 -0.323 0.000 1.169 77 A CA 1.422 53.324 52.037 -0.225 0.000 0.635 77 A CB -0.522 18.269 19.000 -0.348 0.000 0.810 77 A HN 0.456 nan 8.150 nan 0.000 0.446 78 H N -3.588 115.500 119.070 0.030 0.000 2.652 78 H HA 0.091 4.647 4.556 -0.001 0.000 0.274 78 H C 1.324 176.890 175.328 0.397 0.000 1.021 78 H CA 0.184 56.300 56.048 0.114 0.000 1.187 78 H CB -0.110 29.498 29.762 -0.256 0.000 1.505 78 H HN 0.632 nan 8.280 nan 0.000 0.530 79 Y N 2.776 123.249 120.300 0.289 0.000 2.102 79 Y HA -0.272 4.277 4.550 -0.001 0.000 0.280 79 Y C 1.621 177.718 175.900 0.328 0.000 1.178 79 Y CA 1.894 60.211 58.100 0.362 0.000 1.146 79 Y CB 0.019 38.525 38.460 0.077 0.000 0.968 79 Y HN 0.090 nan 8.280 nan 0.000 0.504 80 D N -0.526 120.004 120.400 0.216 0.000 2.363 80 D HA -0.097 4.542 4.640 -0.001 0.000 0.220 80 D C 0.931 177.226 176.300 -0.010 0.000 0.994 80 D CA 1.002 55.034 54.000 0.054 0.000 0.890 80 D CB -0.128 40.725 40.800 0.089 0.000 0.906 80 D HN 0.522 nan 8.370 nan 0.000 0.530 81 D N -0.831 119.586 120.400 0.030 0.000 2.360 81 D HA 0.025 4.664 4.640 -0.001 0.000 0.210 81 D C 0.073 176.061 176.300 -0.521 0.000 1.047 81 D CA 0.247 54.130 54.000 -0.195 0.000 0.854 81 D CB 0.482 41.178 40.800 -0.173 0.000 0.936 81 D HN 0.248 nan 8.370 nan 0.000 0.514 82 Y N -0.077 120.160 120.300 -0.104 0.000 2.605 82 Y HA 0.241 4.791 4.550 -0.001 0.000 0.343 82 Y C 0.949 176.695 175.900 -0.257 0.000 1.036 82 Y CA -1.027 56.941 58.100 -0.220 0.000 1.065 82 Y CB 1.544 39.746 38.460 -0.430 0.000 1.288 82 Y HN -0.329 nan 8.280 nan 0.000 0.481 83 D N 0.414 120.772 120.400 -0.070 0.000 2.350 83 D HA 0.266 4.905 4.640 -0.001 0.000 0.213 83 D C 0.452 176.696 176.300 -0.093 0.000 1.031 83 D CA 0.690 54.635 54.000 -0.092 0.000 0.861 83 D CB 0.890 41.646 40.800 -0.072 0.000 0.926 83 D HN 0.709 nan 8.370 nan 0.000 0.520 84 G N -0.165 108.514 108.800 -0.201 0.000 2.451 84 G HA2 0.448 4.407 3.960 -0.001 0.000 0.292 84 G HA3 0.448 4.407 3.960 -0.001 0.000 0.292 84 G C -1.904 172.733 174.900 -0.439 0.000 1.427 84 G CA -0.882 44.150 45.100 -0.114 0.000 0.792 84 G HN -0.026 nan 8.290 nan 0.000 0.498 85 F N -0.693 119.310 119.950 0.087 0.000 2.576 85 F HA 0.698 5.225 4.527 -0.001 0.000 0.313 85 F C -0.049 175.790 175.800 0.066 0.000 1.078 85 F CA -0.974 57.092 58.000 0.111 0.000 0.921 85 F CB 2.912 42.009 39.000 0.162 0.000 1.232 85 F HN 0.315 nan 8.300 nan 0.000 0.459 86 V N 4.448 124.481 119.914 0.197 0.000 2.531 86 V HA 0.441 4.560 4.120 -0.001 0.000 0.301 86 V C -0.726 175.444 176.094 0.126 0.000 1.034 86 V CA -0.662 61.700 62.300 0.104 0.000 0.865 86 V CB 1.878 33.699 31.823 -0.004 0.000 0.995 86 V HN 0.421 nan 8.190 nan 0.000 0.424 87 I N 5.865 126.509 120.570 0.122 0.000 2.328 87 I HA 0.404 4.574 4.170 -0.001 0.000 0.287 87 I C -0.052 176.131 176.117 0.110 0.000 1.012 87 I CA -0.490 60.882 61.300 0.120 0.000 1.195 87 I CB 1.283 39.360 38.000 0.129 0.000 1.350 87 I HN 0.388 nan 8.210 nan 0.000 0.464 88 L N 6.474 127.758 121.223 0.101 0.000 2.305 88 L HA 0.407 4.746 4.340 -0.001 0.000 0.281 88 L C 0.078 177.058 176.870 0.183 0.000 1.085 88 L CA -0.079 54.845 54.840 0.140 0.000 0.813 88 L CB 0.719 42.856 42.059 0.130 0.000 1.157 88 L HN 0.551 nan 8.230 nan 0.000 0.436 89 H N 1.407 120.523 119.070 0.076 0.000 3.008 89 H HA 0.382 4.937 4.556 -0.001 0.000 0.354 89 H C -0.639 174.744 175.328 0.093 0.000 1.252 89 H CA -0.421 55.663 56.048 0.059 0.000 1.117 89 H CB 2.409 32.197 29.762 0.044 0.000 1.857 89 H HN 0.653 nan 8.280 nan 0.000 0.547 90 G N 0.124 109.045 108.800 0.202 0.000 2.467 90 G HA2 0.201 4.160 3.960 -0.001 0.000 0.257 90 G HA3 0.201 4.160 3.960 -0.001 0.000 0.257 90 G C 1.106 176.217 174.900 0.351 0.000 1.227 90 G CA 0.260 45.491 45.100 0.219 0.000 0.835 90 G HN 0.659 nan 8.290 nan 0.000 0.556 91 T N -0.836 113.868 114.554 0.250 0.000 2.904 91 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 91 T C 1.562 176.404 174.700 0.238 0.000 1.059 91 T CA 1.540 63.799 62.100 0.266 0.000 1.137 91 T CB -0.179 68.793 68.868 0.174 0.000 0.879 91 T HN 0.348 nan 8.240 nan 0.000 0.467 92 D N 2.417 122.911 120.400 0.156 0.000 2.157 92 D HA -0.110 4.530 4.640 -0.001 0.000 0.191 92 D C 2.037 178.454 176.300 0.195 0.000 1.004 92 D CA 2.301 56.369 54.000 0.114 0.000 0.854 92 D CB -0.505 40.347 40.800 0.086 0.000 0.936 92 D HN 0.741 nan 8.370 nan 0.000 0.446 93 T N -2.957 111.767 114.554 0.284 0.000 3.252 93 T HA 0.248 4.598 4.350 -0.001 0.000 0.286 93 T C 1.439 176.312 174.700 0.290 0.000 1.013 93 T CA -0.263 62.066 62.100 0.382 0.000 0.914 93 T CB -0.033 69.034 68.868 0.332 0.000 1.131 93 T HN -0.026 nan 8.240 nan 0.000 0.529 94 M N 1.372 121.049 119.600 0.127 0.000 2.106 94 M HA -0.039 4.440 4.480 -0.001 0.000 0.259 94 M C 2.404 178.575 176.300 -0.215 0.000 1.068 94 M CA 2.142 57.266 55.300 -0.292 0.000 1.100 94 M CB -0.352 32.147 32.600 -0.168 0.000 1.351 94 M HN 0.521 nan 8.290 nan 0.000 0.404 95 A N -0.913 121.904 122.820 -0.006 0.000 1.969 95 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 95 A C 1.655 179.128 177.584 -0.184 0.000 1.169 95 A CA 1.225 53.202 52.037 -0.101 0.000 0.635 95 A CB -0.989 17.984 19.000 -0.045 0.000 0.810 95 A HN 0.637 nan 8.150 nan 0.000 0.445 96 Y N 0.276 120.522 120.300 -0.089 0.000 2.163 96 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 96 Y C 2.979 178.621 175.900 -0.431 0.000 1.136 96 Y CA 1.942 59.955 58.100 -0.146 0.000 1.147 96 Y CB -0.788 37.722 38.460 0.085 0.000 0.987 96 Y HN 0.257 nan 8.280 nan 0.000 0.509 97 T N -0.137 114.311 114.554 -0.176 0.000 2.708 97 T HA -0.232 4.118 4.350 -0.001 0.000 0.266 97 T C 2.201 176.673 174.700 -0.379 0.000 1.037 97 T CA 1.366 63.230 62.100 -0.394 0.000 1.146 97 T CB -0.652 68.151 68.868 -0.108 0.000 0.865 97 T HN 0.437 nan 8.240 nan 0.000 0.435 98 A N 1.279 123.923 122.820 -0.294 0.000 1.902 98 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 98 A C 2.610 180.030 177.584 -0.273 0.000 1.181 98 A CA 2.002 53.894 52.037 -0.241 0.000 0.623 98 A CB -0.844 18.032 19.000 -0.206 0.000 0.818 98 A HN 0.449 nan 8.150 nan 0.000 0.443 99 S N -0.090 115.438 115.700 -0.288 0.000 2.368 99 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 99 S C 2.328 176.765 174.600 -0.273 0.000 1.030 99 S CA 1.161 59.199 58.200 -0.271 0.000 0.999 99 S CB -0.501 62.600 63.200 -0.166 0.000 0.844 99 S HN 0.802 nan 8.310 nan 0.000 0.459 100 A N 1.668 124.246 122.820 -0.404 0.000 1.877 100 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 100 A C 2.118 179.579 177.584 -0.205 0.000 1.186 100 A CA 1.250 53.052 52.037 -0.393 0.000 0.620 100 A CB -0.838 17.466 19.000 -1.159 0.000 0.822 100 A HN 0.452 nan 8.150 nan 0.000 0.443 101 L N 0.571 121.647 121.223 -0.246 0.000 2.131 101 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 101 L C 3.001 179.755 176.870 -0.193 0.000 1.092 101 L CA 1.503 56.255 54.840 -0.145 0.000 0.759 101 L CB -0.546 41.446 42.059 -0.112 0.000 0.903 101 L HN 0.650 nan 8.230 nan 0.000 0.435 102 S N -0.047 115.460 115.700 -0.322 0.000 2.382 102 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 102 S C 1.801 176.089 174.600 -0.520 0.000 1.027 102 S CA 1.073 59.011 58.200 -0.438 0.000 0.991 102 S CB -0.576 62.262 63.200 -0.603 0.000 0.823 102 S HN 0.309 nan 8.310 nan 0.000 0.469 103 F N 1.515 121.286 119.950 -0.298 0.000 2.219 103 F HA 0.360 4.887 4.527 -0.001 0.000 0.294 103 F C 2.548 177.977 175.800 -0.619 0.000 1.086 103 F CA 0.652 58.296 58.000 -0.594 0.000 1.330 103 F CB -0.672 37.882 39.000 -0.743 0.000 1.047 103 F HN 0.140 nan 8.300 nan 0.000 0.495 104 M N -0.271 119.267 119.600 -0.104 0.000 2.213 104 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 104 M C 0.219 176.584 176.300 0.109 0.000 1.062 104 M CA 1.246 56.612 55.300 0.110 0.000 1.105 104 M CB -0.428 32.257 32.600 0.142 0.000 1.385 104 M HN -0.090 nan 8.290 nan 0.000 0.417 105 L N 0.913 122.125 121.223 -0.018 0.000 2.264 105 L HA 0.320 4.660 4.340 -0.001 0.000 0.289 105 L C -0.102 176.752 176.870 -0.026 0.000 1.044 105 L CA -0.325 54.482 54.840 -0.056 0.000 0.807 105 L CB 0.897 42.894 42.059 -0.103 0.000 1.192 105 L HN 0.098 nan 8.230 nan 0.000 0.425 106 E N 3.590 123.788 120.200 -0.003 0.000 2.212 106 E HA 0.263 4.613 4.350 -0.001 0.000 0.268 106 E C -0.573 176.029 176.600 0.003 0.000 0.902 106 E CA -0.651 55.781 56.400 0.052 0.000 0.779 106 E CB 1.009 30.829 29.700 0.199 0.000 1.172 106 E HN 0.590 nan 8.360 nan 0.000 0.409 107 N N 1.947 120.672 118.700 0.041 0.000 2.740 107 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 107 N C -0.731 174.782 175.510 0.004 0.000 1.062 107 N CA 0.464 53.541 53.050 0.045 0.000 0.704 107 N CB -1.430 37.083 38.487 0.043 0.000 0.968 107 N HN 0.412 nan 8.380 nan 0.000 0.547 108 L N 0.254 121.472 121.223 -0.008 0.000 2.462 108 L HA 0.441 4.781 4.340 -0.001 0.000 0.272 108 L C 1.380 178.285 176.870 0.058 0.000 1.166 108 L CA 0.813 55.663 54.840 0.017 0.000 0.880 108 L CB 0.697 42.759 42.059 0.005 0.000 1.142 108 L HN 0.273 nan 8.230 nan 0.000 0.473 109 G N 4.691 113.607 108.800 0.193 0.000 3.519 109 G HA2 0.232 4.191 3.960 -0.001 0.000 0.269 109 G HA3 0.232 4.191 3.960 -0.001 0.000 0.269 109 G C 0.108 175.080 174.900 0.121 0.000 1.028 109 G CA -0.285 44.893 45.100 0.130 0.000 0.809 109 G HN 0.538 nan 8.290 nan 0.000 0.521 110 K N 0.328 120.837 120.400 0.182 0.000 2.508 110 K HA 0.429 4.748 4.320 -0.001 0.000 0.260 110 K C -3.139 173.567 176.600 0.176 0.000 0.949 110 K CA -1.987 54.385 56.287 0.141 0.000 0.834 110 K CB 2.861 35.440 32.500 0.131 0.000 1.365 110 K HN -0.206 nan 8.250 nan 0.000 0.437 111 P HA 0.142 nan 4.420 nan 0.000 0.275 111 P C -0.929 176.503 177.300 0.220 0.000 1.227 111 P CA -0.453 62.725 63.100 0.130 0.000 0.781 111 P CB 0.660 32.404 31.700 0.073 0.000 0.906 112 V N 4.979 124.991 119.914 0.163 0.000 2.419 112 V HA 0.339 4.458 4.120 -0.001 0.000 0.287 112 V C -0.016 176.140 176.094 0.104 0.000 1.017 112 V CA -0.277 62.132 62.300 0.182 0.000 0.844 112 V CB 1.026 32.914 31.823 0.109 0.000 1.011 112 V HN 0.401 nan 8.190 nan 0.000 0.429 113 I N 5.193 125.827 120.570 0.106 0.000 2.339 113 I HA 0.453 4.622 4.170 -0.001 0.000 0.290 113 I C -0.294 175.865 176.117 0.069 0.000 0.994 113 I CA -0.834 60.507 61.300 0.068 0.000 1.191 113 I CB 1.942 39.963 38.000 0.034 0.000 1.343 113 I HN 0.241 nan 8.210 nan 0.000 0.458 114 V N 5.390 125.330 119.914 0.043 0.000 2.439 114 V HA 0.538 4.657 4.120 -0.001 0.000 0.282 114 V C 0.205 176.326 176.094 0.045 0.000 1.039 114 V CA -0.033 62.279 62.300 0.020 0.000 0.913 114 V CB 1.385 33.162 31.823 -0.076 0.000 0.983 114 V HN 0.854 nan 8.190 nan 0.000 0.460 115 T N 2.474 117.083 114.554 0.091 0.000 2.731 115 T HA 0.848 5.197 4.350 -0.001 0.000 0.300 115 T C -0.261 174.555 174.700 0.193 0.000 1.283 115 T CA 0.325 62.524 62.100 0.165 0.000 1.005 115 T CB 1.921 70.935 68.868 0.244 0.000 1.420 115 T HN 1.143 nan 8.240 nan 0.000 0.503 116 G N 0.717 109.690 108.800 0.288 0.000 2.435 116 G HA2 0.635 4.595 3.960 -0.001 0.000 0.296 116 G HA3 0.635 4.595 3.960 -0.001 0.000 0.296 116 G C -1.133 173.992 174.900 0.375 0.000 1.240 116 G CA 0.267 45.537 45.100 0.283 0.000 0.872 116 G HN 1.669 nan 8.290 nan 0.000 0.480 117 S N -1.968 113.953 115.700 0.368 0.000 2.611 117 S HA 0.453 4.923 4.470 -0.001 0.000 0.268 117 S C 0.419 175.209 174.600 0.317 0.000 1.156 117 S CA 0.450 58.850 58.200 0.333 0.000 0.817 117 S CB 1.560 64.829 63.200 0.115 0.000 1.122 117 S HN 1.331 nan 8.310 nan 0.000 0.466 118 Q N 0.081 120.060 119.800 0.299 0.000 2.402 118 Q HA 0.314 4.653 4.340 -0.001 0.000 0.206 118 Q C -0.156 175.915 176.000 0.117 0.000 0.919 118 Q CA 0.365 56.309 55.803 0.235 0.000 0.923 118 Q CB 0.079 28.988 28.738 0.286 0.000 1.048 118 Q HN 0.667 nan 8.270 nan 0.000 0.515 119 I N 2.389 122.998 120.570 0.065 0.000 2.433 119 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 119 I C -2.481 173.580 176.117 -0.093 0.000 1.001 119 I CA -3.002 58.283 61.300 -0.025 0.000 1.119 119 I CB 1.335 39.348 38.000 0.022 0.000 1.289 119 I HN -0.074 nan 8.210 nan 0.000 0.438 120 P HA 0.036 nan 4.420 nan 0.000 0.265 120 P C 1.133 178.385 177.300 -0.081 0.000 1.187 120 P CA 0.001 62.983 63.100 -0.197 0.000 0.766 120 P CB 0.848 32.332 31.700 -0.359 0.000 0.820 121 L N 3.935 125.122 121.223 -0.061 0.000 2.129 121 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 121 L C 1.963 178.818 176.870 -0.026 0.000 1.087 121 L CA 2.172 56.979 54.840 -0.055 0.000 0.757 121 L CB -0.695 41.289 42.059 -0.125 0.000 0.896 121 L HN 0.400 nan 8.230 nan 0.000 0.434 122 A N -1.267 121.556 122.820 0.005 0.000 2.119 122 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 122 A C 1.039 178.666 177.584 0.070 0.000 1.153 122 A CA 0.418 52.486 52.037 0.052 0.000 0.692 122 A CB -0.393 18.716 19.000 0.182 0.000 0.799 122 A HN 0.415 nan 8.150 nan 0.000 0.458 123 E N -0.058 120.177 120.200 0.058 0.000 2.392 123 E HA 0.161 4.510 4.350 -0.001 0.000 0.259 123 E C -0.211 176.422 176.600 0.055 0.000 1.108 123 E CA -0.439 56.004 56.400 0.073 0.000 0.916 123 E CB 0.587 30.334 29.700 0.079 0.000 0.989 123 E HN 0.268 nan 8.360 nan 0.000 0.432 124 L N 2.548 123.806 121.223 0.058 0.000 2.416 124 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 124 L C 0.738 177.630 176.870 0.036 0.000 1.161 124 L CA 0.547 55.413 54.840 0.043 0.000 0.845 124 L CB -0.077 42.007 42.059 0.041 0.000 1.119 124 L HN 0.672 nan 8.230 nan 0.000 0.464 125 R N 1.456 121.970 120.500 0.024 0.000 3.776 125 R HA -0.154 4.185 4.340 -0.001 0.000 0.312 125 R C 0.324 176.632 176.300 0.013 0.000 1.181 125 R CA 0.702 56.810 56.100 0.014 0.000 0.836 125 R CB -1.974 28.336 30.300 0.015 0.000 1.324 125 R HN 0.646 nan 8.270 nan 0.000 0.501 126 S N 1.193 116.903 115.700 0.016 0.000 2.549 126 S HA 0.054 4.523 4.470 -0.001 0.000 0.279 126 S C 1.427 176.025 174.600 -0.004 0.000 1.321 126 S CA -0.131 58.075 58.200 0.010 0.000 1.054 126 S CB 0.729 63.933 63.200 0.008 0.000 0.899 126 S HN 0.327 nan 8.310 nan 0.000 0.497 127 D N 4.068 124.459 120.400 -0.016 0.000 2.347 127 D HA 0.013 4.653 4.640 -0.001 0.000 0.215 127 D C 1.723 178.000 176.300 -0.037 0.000 0.976 127 D CA 0.916 54.883 54.000 -0.054 0.000 0.884 127 D CB -0.854 39.879 40.800 -0.112 0.000 0.915 127 D HN 0.640 nan 8.370 nan 0.000 0.526 128 G N 0.558 109.353 108.800 -0.008 0.000 2.402 128 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.216 128 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.216 128 G C 1.501 176.417 174.900 0.027 0.000 1.162 128 G CA 0.460 45.563 45.100 0.005 0.000 0.777 128 G HN 0.247 nan 8.290 nan 0.000 0.539 129 Q N 0.154 119.981 119.800 0.045 0.000 2.084 129 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 129 Q C 2.596 178.649 176.000 0.089 0.000 0.978 129 Q CA 0.988 56.868 55.803 0.129 0.000 0.844 129 Q CB -0.216 28.585 28.738 0.105 0.000 0.898 129 Q HN 0.395 nan 8.270 nan 0.000 0.426 130 I N 1.699 122.281 120.570 0.019 0.000 2.202 130 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 130 I C 1.886 178.031 176.117 0.046 0.000 1.091 130 I CA 1.106 62.402 61.300 -0.006 0.000 1.368 130 I CB -1.446 36.541 38.000 -0.022 0.000 1.058 130 I HN 0.237 nan 8.210 nan 0.000 0.410 131 N N 0.828 119.576 118.700 0.080 0.000 2.188 131 N HA -0.148 4.592 4.740 -0.001 0.000 0.184 131 N C 1.802 177.354 175.510 0.070 0.000 1.018 131 N CA 0.851 54.014 53.050 0.189 0.000 0.858 131 N CB -0.443 38.129 38.487 0.141 0.000 0.989 131 N HN 0.210 nan 8.380 nan 0.000 0.426 132 L N 0.873 122.126 121.223 0.049 0.000 2.072 132 L HA 0.058 4.397 4.340 -0.001 0.000 0.205 132 L C 1.908 178.791 176.870 0.022 0.000 1.079 132 L CA 1.153 56.004 54.840 0.018 0.000 0.752 132 L CB -0.854 41.208 42.059 0.006 0.000 0.906 132 L HN 0.115 nan 8.230 nan 0.000 0.436 133 L N -0.034 121.206 121.223 0.027 0.000 2.012 133 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 133 L C 2.248 179.009 176.870 -0.182 0.000 1.073 133 L CA 1.890 56.598 54.840 -0.219 0.000 0.748 133 L CB -1.315 40.469 42.059 -0.458 0.000 0.891 133 L HN 0.441 nan 8.230 nan 0.000 0.431 134 N N 0.224 118.804 118.700 -0.201 0.000 2.142 134 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 134 N C 1.815 177.068 175.510 -0.428 0.000 1.023 134 N CA 1.525 54.391 53.050 -0.305 0.000 0.852 134 N CB -0.043 38.202 38.487 -0.404 0.000 0.998 134 N HN 0.451 nan 8.380 nan 0.000 0.424 135 A N 1.419 123.959 122.820 -0.466 0.000 1.902 135 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 135 A C 2.428 179.896 177.584 -0.193 0.000 1.181 135 A CA 0.918 52.728 52.037 -0.379 0.000 0.623 135 A CB -0.710 18.158 19.000 -0.221 0.000 0.818 135 A HN 0.191 nan 8.150 nan 0.000 0.443 136 L N -2.427 118.710 121.223 -0.143 0.000 2.017 136 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 136 L C 2.601 179.447 176.870 -0.040 0.000 1.073 136 L CA 1.845 56.627 54.840 -0.097 0.000 0.745 136 L CB -0.628 41.355 42.059 -0.125 0.000 0.894 136 L HN 0.563 nan 8.230 nan 0.000 0.432 137 Y N -0.034 120.185 120.300 -0.135 0.000 2.181 137 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 137 Y C 2.366 178.255 175.900 -0.019 0.000 1.146 137 Y CA 1.529 59.583 58.100 -0.077 0.000 1.164 137 Y CB -0.146 38.260 38.460 -0.091 0.000 0.982 137 Y HN -0.158 nan 8.280 nan 0.000 0.515 138 V N -0.054 119.855 119.914 -0.008 0.000 2.379 138 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 138 V C 2.597 178.666 176.094 -0.040 0.000 1.044 138 V CA 1.607 63.907 62.300 0.000 0.000 1.036 138 V CB -1.391 30.363 31.823 -0.115 0.000 0.664 138 V HN 0.529 nan 8.190 nan 0.000 0.453 139 A N -0.124 122.650 122.820 -0.076 0.000 1.972 139 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 139 A C 2.319 179.857 177.584 -0.078 0.000 1.169 139 A CA 2.090 54.096 52.037 -0.051 0.000 0.635 139 A CB -0.518 18.457 19.000 -0.041 0.000 0.810 139 A HN 0.566 nan 8.150 nan 0.000 0.446 140 A N -0.565 122.176 122.820 -0.132 0.000 1.984 140 A HA 0.024 4.343 4.320 -0.001 0.000 0.214 140 A C 1.728 179.165 177.584 -0.246 0.000 1.173 140 A CA 1.448 53.385 52.037 -0.167 0.000 0.673 140 A CB -0.265 18.637 19.000 -0.165 0.000 0.830 140 A HN 0.611 nan 8.150 nan 0.000 0.453 141 N N -2.584 115.903 118.700 -0.354 0.000 2.407 141 N HA 0.152 4.891 4.740 -0.001 0.000 0.182 141 N C -0.582 174.608 175.510 -0.533 0.000 1.079 141 N CA 0.305 53.058 53.050 -0.495 0.000 0.882 141 N CB 0.304 38.306 38.487 -0.808 0.000 1.106 141 N HN 0.425 nan 8.380 nan 0.000 0.461 142 Y N 0.856 121.053 120.300 -0.171 0.000 2.553 142 Y HA 0.399 4.948 4.550 -0.002 0.000 0.369 142 Y C -2.517 173.339 175.900 -0.074 0.000 0.964 142 Y CA -2.607 55.437 58.100 -0.092 0.000 1.156 142 Y CB 0.453 38.877 38.460 -0.061 0.000 1.218 142 Y HN -0.078 nan 8.280 nan 0.000 0.630 143 P HA 0.135 nan 4.420 nan 0.000 0.271 143 P C -0.294 177.018 177.300 0.021 0.000 1.233 143 P CA 0.443 63.546 63.100 0.004 0.000 0.764 143 P CB 0.933 32.615 31.700 -0.030 0.000 0.825 144 I N 3.618 124.206 120.570 0.030 0.000 2.410 144 I HA 0.211 4.381 4.170 -0.001 0.000 0.286 144 I C 0.293 176.421 176.117 0.019 0.000 1.009 144 I CA -0.682 60.633 61.300 0.025 0.000 1.111 144 I CB 1.311 39.331 38.000 0.034 0.000 1.262 144 I HN 0.115 nan 8.210 nan 0.000 0.443 145 N N 7.249 125.948 118.700 -0.002 0.000 3.193 145 N HA 0.156 4.896 4.740 -0.001 0.000 0.312 145 N C -0.530 174.974 175.510 -0.009 0.000 1.261 145 N CA 0.224 53.272 53.050 -0.004 0.000 1.208 145 N CB -0.049 38.408 38.487 -0.049 0.000 1.471 145 N HN 0.638 nan 8.380 nan 0.000 0.548 146 E N -1.100 119.104 120.200 0.006 0.000 2.449 146 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 146 E C -0.874 175.720 176.600 -0.011 0.000 0.992 146 E CA -0.923 55.468 56.400 -0.015 0.000 0.807 146 E CB 1.949 31.637 29.700 -0.019 0.000 1.350 146 E HN -0.155 nan 8.360 nan 0.000 0.462 147 V N 2.080 121.963 119.914 -0.051 0.000 2.408 147 V HA 0.226 4.346 4.120 -0.001 0.000 0.267 147 V C 0.238 176.304 176.094 -0.046 0.000 1.047 147 V CA 0.063 62.333 62.300 -0.051 0.000 0.937 147 V CB 0.408 32.166 31.823 -0.109 0.000 0.999 147 V HN 0.773 nan 8.190 nan 0.000 0.472 148 T N 3.359 117.910 114.554 -0.005 0.000 2.940 148 T HA 0.806 5.155 4.350 -0.001 0.000 0.288 148 T C -0.724 173.993 174.700 0.027 0.000 1.045 148 T CA -0.840 61.272 62.100 0.021 0.000 1.018 148 T CB 2.132 71.031 68.868 0.052 0.000 1.151 148 T HN 0.429 nan 8.240 nan 0.000 0.529 149 L N 1.226 122.488 121.223 0.065 0.000 2.381 149 L HA 0.739 5.078 4.340 -0.001 0.000 0.274 149 L C -1.763 175.206 176.870 0.164 0.000 0.988 149 L CA -1.111 53.752 54.840 0.038 0.000 0.824 149 L CB 1.509 43.509 42.059 -0.098 0.000 1.263 149 L HN 0.786 nan 8.230 nan 0.000 0.410 150 F N 5.881 125.834 119.950 0.006 0.000 2.411 150 F HA 0.692 5.218 4.527 -0.002 0.000 0.352 150 F C -1.320 174.570 175.800 0.151 0.000 1.123 150 F CA -0.479 57.539 58.000 0.029 0.000 1.044 150 F CB 1.128 40.120 39.000 -0.014 0.000 1.135 150 F HN 0.408 nan 8.300 nan 0.000 0.461 151 F N 4.095 123.671 119.950 -0.625 0.000 2.725 151 F HA 0.205 4.731 4.527 -0.001 0.000 0.309 151 F C -0.086 175.507 175.800 -0.345 0.000 1.132 151 F CA -1.141 56.642 58.000 -0.362 0.000 0.957 151 F CB 1.380 40.343 39.000 -0.061 0.000 1.286 151 F HN 0.588 nan 8.300 nan 0.000 0.440 152 N N 2.824 121.292 118.700 -0.387 0.000 2.721 152 N HA -0.317 4.422 4.740 -0.001 0.000 0.249 152 N C -0.236 175.091 175.510 -0.305 0.000 1.072 152 N CA 0.974 53.911 53.050 -0.189 0.000 0.710 152 N CB -1.378 37.190 38.487 0.135 0.000 0.993 152 N HN 0.776 nan 8.380 nan 0.000 0.547 153 N N -2.258 116.108 118.700 -0.556 0.000 2.753 153 N HA -0.258 4.481 4.740 -0.001 0.000 0.251 153 N C -0.656 174.604 175.510 -0.417 0.000 1.097 153 N CA 1.113 53.899 53.050 -0.441 0.000 0.786 153 N CB -0.420 37.966 38.487 -0.169 0.000 1.137 153 N HN 0.510 nan 8.380 nan 0.000 0.566 154 R N 0.125 120.230 120.500 -0.659 0.000 2.750 154 R HA 0.603 4.943 4.340 -0.001 0.000 0.281 154 R C -1.203 174.736 176.300 -0.601 0.000 0.972 154 R CA -0.914 54.846 56.100 -0.567 0.000 0.912 154 R CB 1.710 31.572 30.300 -0.731 0.000 1.187 154 R HN 0.006 nan 8.270 nan 0.000 0.464 155 L N 3.370 124.418 121.223 -0.291 0.000 2.276 155 L HA 0.415 4.755 4.340 -0.001 0.000 0.286 155 L C -1.515 175.235 176.870 -0.199 0.000 1.024 155 L CA -0.260 54.553 54.840 -0.046 0.000 0.826 155 L CB 0.454 42.590 42.059 0.129 0.000 1.211 155 L HN 0.464 nan 8.230 nan 0.000 0.422 156 Y N 2.991 123.314 120.300 0.038 0.000 2.453 156 Y HA 0.503 5.053 4.550 -0.000 0.000 0.326 156 Y C 0.431 176.324 175.900 -0.012 0.000 1.186 156 Y CA -0.695 57.408 58.100 0.006 0.000 1.200 156 Y CB 0.816 39.270 38.460 -0.011 0.000 1.247 156 Y HN 0.495 nan 8.280 nan 0.000 0.482 157 R N 0.756 121.352 120.500 0.160 0.000 2.370 157 R HA 0.164 4.503 4.340 -0.001 0.000 0.309 157 R C 1.210 177.517 176.300 0.012 0.000 1.059 157 R CA 0.556 56.685 56.100 0.050 0.000 0.981 157 R CB 0.276 30.589 30.300 0.021 0.000 0.972 157 R HN 1.028 nan 8.270 nan 0.000 0.437 158 G N 3.846 112.622 108.800 -0.040 0.000 2.529 158 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.219 158 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.219 158 G C 0.887 175.703 174.900 -0.141 0.000 1.177 158 G CA 1.119 46.160 45.100 -0.098 0.000 0.773 158 G HN 0.865 nan 8.290 nan 0.000 0.573 159 N N -0.340 118.253 118.700 -0.177 0.000 2.485 159 N HA 0.062 4.801 4.740 -0.001 0.000 0.199 159 N C 1.448 176.898 175.510 -0.101 0.000 1.236 159 N CA 0.153 53.095 53.050 -0.180 0.000 0.852 159 N CB 0.159 38.458 38.487 -0.314 0.000 1.018 159 N HN 0.169 nan 8.380 nan 0.000 0.457 160 R N -0.464 119.986 120.500 -0.084 0.000 2.476 160 R HA 0.150 4.489 4.340 -0.001 0.000 0.276 160 R C 0.117 176.357 176.300 -0.099 0.000 0.941 160 R CA 0.276 56.339 56.100 -0.062 0.000 1.088 160 R CB 0.116 30.402 30.300 -0.023 0.000 1.216 160 R HN 0.475 nan 8.270 nan 0.000 0.533 161 T N -1.840 112.639 114.554 -0.125 0.000 2.934 161 T HA 0.535 4.884 4.350 -0.001 0.000 0.283 161 T C 0.093 174.720 174.700 -0.123 0.000 1.005 161 T CA -0.447 61.561 62.100 -0.155 0.000 1.041 161 T CB 2.614 71.394 68.868 -0.147 0.000 1.042 161 T HN -0.073 nan 8.240 nan 0.000 0.505 162 T N 0.038 114.540 114.554 -0.086 0.000 2.932 162 T HA 0.384 4.734 4.350 -0.001 0.000 0.318 162 T C -1.395 173.213 174.700 -0.153 0.000 1.265 162 T CA -0.870 61.163 62.100 -0.112 0.000 1.036 162 T CB 1.577 70.357 68.868 -0.147 0.000 1.209 162 T HN 0.870 nan 8.240 nan 0.000 0.484 163 K N 3.095 123.305 120.400 -0.316 0.000 2.315 163 K HA 0.567 4.886 4.320 -0.001 0.000 0.291 163 K C 1.034 177.363 176.600 -0.451 0.000 1.074 163 K CA 0.009 55.820 56.287 -0.793 0.000 0.936 163 K CB 0.320 32.355 32.500 -0.775 0.000 1.049 163 K HN 0.634 nan 8.250 nan 0.000 0.471 164 A N 3.875 126.465 122.820 -0.384 0.000 2.072 164 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 164 A C 0.250 177.758 177.584 -0.127 0.000 1.156 164 A CA 0.902 52.828 52.037 -0.185 0.000 0.701 164 A CB -0.146 18.799 19.000 -0.091 0.000 0.816 164 A HN 0.875 nan 8.150 nan 0.000 0.458 165 H N -4.336 114.536 119.070 -0.330 0.000 3.046 165 H HA 0.611 5.166 4.556 -0.000 0.000 0.361 165 H C -0.063 175.004 175.328 -0.435 0.000 1.235 165 H CA 0.057 55.871 56.048 -0.390 0.000 1.146 165 H CB 1.835 31.285 29.762 -0.519 0.000 1.859 165 H HN 0.004 nan 8.280 nan 0.000 0.548 166 A N 2.550 124.964 122.820 -0.677 0.000 2.377 166 A HA 0.123 4.443 4.320 -0.001 0.000 0.174 166 A C -0.161 177.217 177.584 -0.344 0.000 1.663 166 A CA 0.296 52.100 52.037 -0.388 0.000 1.219 166 A CB 0.068 18.892 19.000 -0.293 0.000 1.499 166 A HN 0.610 nan 8.150 nan 0.000 0.481 167 D N 0.365 120.421 120.400 -0.573 0.000 2.359 167 D HA 0.427 5.066 4.640 -0.001 0.000 0.250 167 D C 1.312 177.583 176.300 -0.048 0.000 1.264 167 D CA 1.674 55.505 54.000 -0.281 0.000 0.911 167 D CB -0.035 40.580 40.800 -0.309 0.000 1.056 167 D HN 0.816 nan 8.370 nan 0.000 0.499 168 G N 3.144 111.968 108.800 0.040 0.000 2.358 168 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.224 168 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.224 168 G C 0.200 175.279 174.900 0.298 0.000 1.073 168 G CA 0.332 45.539 45.100 0.178 0.000 0.635 168 G HN 0.837 nan 8.290 nan 0.000 0.509 169 F N -0.009 120.060 119.950 0.199 0.000 2.654 169 F HA 0.777 5.304 4.527 -0.000 0.000 0.308 169 F C -1.537 174.403 175.800 0.233 0.000 1.108 169 F CA -1.729 56.380 58.000 0.182 0.000 0.957 169 F CB 0.970 40.037 39.000 0.111 0.000 1.309 169 F HN -0.074 nan 8.300 nan 0.000 0.446 170 D N 1.889 122.509 120.400 0.366 0.000 2.175 170 D HA 0.714 5.354 4.640 -0.001 0.000 0.248 170 D C -0.780 175.757 176.300 0.394 0.000 1.047 170 D CA -0.007 54.116 54.000 0.205 0.000 0.883 170 D CB 1.907 42.841 40.800 0.223 0.000 1.180 170 D HN 1.001 nan 8.370 nan 0.000 0.438 171 A N 1.676 124.541 122.820 0.074 0.000 2.547 171 A HA 0.665 4.985 4.320 -0.001 0.000 0.297 171 A C -1.592 175.871 177.584 -0.203 0.000 1.056 171 A CA -0.690 51.468 52.037 0.201 0.000 0.688 171 A CB 0.902 20.111 19.000 0.347 0.000 1.282 171 A HN 0.382 nan 8.150 nan 0.000 0.400 172 F N 0.555 120.512 119.950 0.011 0.000 2.538 172 F HA 0.803 5.330 4.527 -0.001 0.000 0.325 172 F C 0.642 176.314 175.800 -0.213 0.000 1.066 172 F CA 0.045 57.953 58.000 -0.154 0.000 0.946 172 F CB 2.561 41.437 39.000 -0.206 0.000 1.199 172 F HN 0.878 nan 8.300 nan 0.000 0.473 173 A N 0.827 123.542 122.820 -0.176 0.000 2.515 173 A HA 0.682 5.001 4.320 -0.001 0.000 0.296 173 A C -1.037 176.299 177.584 -0.413 0.000 1.094 173 A CA -0.633 51.239 52.037 -0.275 0.000 0.718 173 A CB 1.684 20.616 19.000 -0.114 0.000 1.307 173 A HN 0.570 nan 8.150 nan 0.000 0.408 174 S N 1.774 117.254 115.700 -0.366 0.000 2.158 174 S HA 0.446 4.916 4.470 -0.001 0.000 0.160 174 S C -1.656 172.901 174.600 -0.071 0.000 1.693 174 S CA -1.199 56.868 58.200 -0.221 0.000 1.251 174 S CB 0.461 63.579 63.200 -0.135 0.000 1.153 174 S HN 0.489 nan 8.310 nan 0.000 0.439 175 P HA -0.093 nan 4.420 nan 0.000 0.217 175 P C 0.400 177.698 177.300 -0.003 0.000 1.148 175 P CA 1.289 64.374 63.100 -0.025 0.000 0.828 175 P CB 0.065 31.747 31.700 -0.031 0.000 0.783 176 N N -1.017 117.681 118.700 -0.004 0.000 2.204 176 N HA 0.218 4.957 4.740 -0.001 0.000 0.219 176 N C 0.005 175.527 175.510 0.020 0.000 1.151 176 N CA -0.048 53.007 53.050 0.009 0.000 0.867 176 N CB 0.877 39.367 38.487 0.005 0.000 1.043 176 N HN 0.173 nan 8.380 nan 0.000 0.516 177 L N 0.408 121.650 121.223 0.032 0.000 2.549 177 L HA 0.483 4.822 4.340 -0.001 0.000 0.259 177 L C -2.758 174.162 176.870 0.083 0.000 0.934 177 L CA -1.369 53.501 54.840 0.049 0.000 0.865 177 L CB 2.460 44.546 42.059 0.045 0.000 1.352 177 L HN -0.202 nan 8.230 nan 0.000 0.410 178 P HA 0.345 nan 4.420 nan 0.000 0.273 178 P C -2.640 174.729 177.300 0.116 0.000 1.250 178 P CA -0.939 62.216 63.100 0.091 0.000 0.793 178 P CB -0.109 31.624 31.700 0.054 0.000 1.011 179 P HA 0.133 nan 4.420 nan 0.000 0.272 179 P C 0.499 177.801 177.300 0.003 0.000 1.240 179 P CA 0.100 63.208 63.100 0.013 0.000 0.791 179 P CB 0.368 31.961 31.700 -0.177 0.000 0.978 180 L N -0.276 120.941 121.223 -0.011 0.000 2.416 180 L HA 0.281 4.620 4.340 -0.001 0.000 0.216 180 L C 0.952 177.815 176.870 -0.012 0.000 1.098 180 L CA 0.577 55.421 54.840 0.006 0.000 0.840 180 L CB -0.081 41.991 42.059 0.022 0.000 0.981 180 L HN 0.287 nan 8.230 nan 0.000 0.462 181 L N -0.729 120.467 121.223 -0.046 0.000 2.556 181 L HA 0.423 4.763 4.340 -0.001 0.000 0.257 181 L C -1.658 175.164 176.870 -0.080 0.000 0.955 181 L CA -0.491 54.316 54.840 -0.055 0.000 0.850 181 L CB 2.740 44.770 42.059 -0.048 0.000 1.398 181 L HN -0.113 nan 8.230 nan 0.000 0.412 182 E N 2.600 122.753 120.200 -0.079 0.000 2.199 182 E HA 0.634 4.983 4.350 -0.001 0.000 0.269 182 E C -0.892 175.674 176.600 -0.057 0.000 0.899 182 E CA -0.749 55.606 56.400 -0.074 0.000 0.772 182 E CB 2.160 31.818 29.700 -0.070 0.000 1.155 182 E HN 0.640 nan 8.360 nan 0.000 0.408 183 A N 2.909 125.728 122.820 -0.001 0.000 3.158 183 A HA 0.529 4.848 4.320 -0.001 0.000 0.319 183 A C 0.319 177.889 177.584 -0.023 0.000 1.204 183 A CA -0.269 51.776 52.037 0.014 0.000 0.992 183 A CB 0.083 19.198 19.000 0.191 0.000 1.110 183 A HN 0.642 nan 8.150 nan 0.000 0.519 184 G N 0.062 108.827 108.800 -0.058 0.000 2.695 184 G HA2 0.406 4.366 3.960 -0.001 0.000 0.213 184 G HA3 0.406 4.366 3.960 -0.001 0.000 0.213 184 G C 1.087 175.913 174.900 -0.124 0.000 1.406 184 G CA -0.389 44.663 45.100 -0.080 0.000 1.049 184 G HN 0.187 nan 8.290 nan 0.000 0.573 185 I N 0.503 120.960 120.570 -0.188 0.000 2.151 185 I HA -0.110 4.059 4.170 -0.001 0.000 0.243 185 I C 0.731 176.617 176.117 -0.384 0.000 1.080 185 I CA 1.529 62.631 61.300 -0.331 0.000 1.339 185 I CB -0.999 36.721 38.000 -0.467 0.000 1.039 185 I HN 0.281 nan 8.210 nan 0.000 0.409 186 H N -0.579 118.463 119.070 -0.047 0.000 2.505 186 H HA 0.454 5.009 4.556 -0.001 0.000 0.338 186 H C -0.043 175.242 175.328 -0.073 0.000 1.057 186 H CA -0.820 55.205 56.048 -0.038 0.000 1.202 186 H CB 1.550 31.303 29.762 -0.015 0.000 1.466 186 H HN -0.030 nan 8.280 nan 0.000 0.499 187 I N 3.225 123.791 120.570 -0.007 0.000 2.556 187 I HA 0.076 4.246 4.170 -0.001 0.000 0.284 187 I C 0.405 176.404 176.117 -0.196 0.000 1.114 187 I CA 0.453 61.624 61.300 -0.215 0.000 1.418 187 I CB 0.275 37.947 38.000 -0.545 0.000 1.394 187 I HN 0.441 nan 8.210 nan 0.000 0.552 188 R N 6.846 127.250 120.500 -0.160 0.000 2.476 188 R HA 0.384 4.723 4.340 -0.001 0.000 0.305 188 R C -0.713 175.541 176.300 -0.076 0.000 0.965 188 R CA -0.877 55.179 56.100 -0.073 0.000 0.867 188 R CB 1.420 31.708 30.300 -0.021 0.000 1.176 188 R HN 0.611 nan 8.270 nan 0.000 0.447 189 R N 5.137 125.627 120.500 -0.018 0.000 2.340 189 R HA 0.302 4.642 4.340 -0.001 0.000 0.300 189 R C -0.288 176.021 176.300 0.014 0.000 1.069 189 R CA -0.306 55.801 56.100 0.012 0.000 0.984 189 R CB 0.633 30.983 30.300 0.084 0.000 1.003 189 R HN 0.503 nan 8.270 nan 0.000 0.459 190 L N 3.125 124.352 121.223 0.007 0.000 2.439 190 L HA 0.186 4.526 4.340 -0.001 0.000 0.259 190 L C 1.157 178.039 176.870 0.020 0.000 1.129 190 L CA -0.601 54.245 54.840 0.010 0.000 0.803 190 L CB 0.944 43.005 42.059 0.004 0.000 1.161 190 L HN 0.786 nan 8.230 nan 0.000 0.462 191 N N -1.541 117.171 118.700 0.020 0.000 2.501 191 N HA -0.059 4.680 4.740 -0.001 0.000 0.195 191 N C 0.048 175.573 175.510 0.025 0.000 1.213 191 N CA -0.123 52.941 53.050 0.023 0.000 0.864 191 N CB -0.554 37.946 38.487 0.020 0.000 0.999 191 N HN 0.462 nan 8.380 nan 0.000 0.454 192 T N 3.575 118.145 114.554 0.026 0.000 2.831 192 T HA 0.067 4.417 4.350 -0.001 0.000 0.291 192 T C -2.213 172.506 174.700 0.032 0.000 0.981 192 T CA -0.804 61.314 62.100 0.029 0.000 1.174 192 T CB 0.394 69.281 68.868 0.032 0.000 0.929 192 T HN 0.283 nan 8.240 nan 0.000 0.532 193 P HA 0.115 nan 4.420 nan 0.000 0.262 193 P C -2.252 175.072 177.300 0.041 0.000 1.182 193 P CA -1.130 61.991 63.100 0.034 0.000 0.761 193 P CB -0.286 31.431 31.700 0.029 0.000 0.795 194 P HA 0.086 nan 4.420 nan 0.000 0.269 194 P C -0.136 177.210 177.300 0.077 0.000 1.215 194 P CA -0.166 62.975 63.100 0.068 0.000 0.780 194 P CB 0.526 32.281 31.700 0.092 0.000 0.898 195 A N 3.979 126.844 122.820 0.076 0.000 2.425 195 A HA 0.371 4.690 4.320 -0.001 0.000 0.242 195 A C -1.792 175.859 177.584 0.112 0.000 1.077 195 A CA -1.020 51.056 52.037 0.066 0.000 0.781 195 A CB -1.319 17.700 19.000 0.030 0.000 1.020 195 A HN 0.479 nan 8.150 nan 0.000 0.494 196 P HA 0.331 nan 4.420 nan 0.000 0.271 196 P C -0.956 176.388 177.300 0.074 0.000 1.218 196 P CA 0.570 63.676 63.100 0.011 0.000 0.780 196 P CB 0.525 32.225 31.700 0.000 0.000 0.901 197 H N -1.397 117.684 119.070 0.018 0.000 3.037 197 H HA 0.693 5.248 4.556 -0.001 0.000 0.355 197 H C -0.217 175.127 175.328 0.027 0.000 1.263 197 H CA -1.089 54.972 56.048 0.021 0.000 1.129 197 H CB 0.435 30.208 29.762 0.018 0.000 1.861 197 H HN 0.509 nan 8.280 nan 0.000 0.546 198 G N -0.419 108.479 108.800 0.164 0.000 2.532 198 G HA2 0.352 4.311 3.960 -0.001 0.000 0.291 198 G HA3 0.352 4.311 3.960 -0.001 0.000 0.291 198 G C -0.124 174.891 174.900 0.191 0.000 1.349 198 G CA -0.649 44.514 45.100 0.106 0.000 1.038 198 G HN 0.678 nan 8.290 nan 0.000 0.518 199 E N -0.640 119.632 120.200 0.119 0.000 2.562 199 E HA 0.163 4.513 4.350 -0.001 0.000 0.214 199 E C 1.451 178.102 176.600 0.085 0.000 0.979 199 E CA -0.004 56.469 56.400 0.122 0.000 1.002 199 E CB 0.859 30.612 29.700 0.087 0.000 1.048 199 E HN 0.429 nan 8.360 nan 0.000 0.488 200 G N 0.781 109.623 108.800 0.070 0.000 2.489 200 G HA2 0.117 4.076 3.960 -0.001 0.000 0.271 200 G HA3 0.117 4.076 3.960 -0.001 0.000 0.271 200 G C 0.226 175.154 174.900 0.046 0.000 1.427 200 G CA -0.445 44.686 45.100 0.050 0.000 1.057 200 G HN -0.062 nan 8.290 nan 0.000 0.532 201 E N -1.199 119.019 120.200 0.029 0.000 2.371 201 E HA 0.195 4.544 4.350 -0.001 0.000 0.257 201 E C -0.195 176.391 176.600 -0.024 0.000 1.134 201 E CA -0.682 55.731 56.400 0.021 0.000 0.919 201 E CB 1.401 31.110 29.700 0.015 0.000 1.025 201 E HN 0.249 nan 8.360 nan 0.000 0.438 202 L N 2.135 123.311 121.223 -0.078 0.000 2.540 202 L HA 0.083 4.422 4.340 -0.001 0.000 0.276 202 L C -0.796 175.957 176.870 -0.196 0.000 1.212 202 L CA 0.945 55.660 54.840 -0.210 0.000 0.893 202 L CB 0.081 41.800 42.059 -0.566 0.000 1.138 202 L HN 0.328 nan 8.230 nan 0.000 0.491 203 I N 5.644 126.103 120.570 -0.186 0.000 2.436 203 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 203 I C -0.893 175.033 176.117 -0.319 0.000 1.010 203 I CA -0.829 60.330 61.300 -0.236 0.000 1.098 203 I CB 1.865 39.734 38.000 -0.218 0.000 1.266 203 I HN 0.248 nan 8.210 nan 0.000 0.434 204 V N 5.571 125.300 119.914 -0.310 0.000 2.357 204 V HA 0.332 4.452 4.120 -0.001 0.000 0.284 204 V C -0.445 175.519 176.094 -0.217 0.000 1.018 204 V CA -0.656 61.512 62.300 -0.220 0.000 0.841 204 V CB 1.036 32.777 31.823 -0.136 0.000 0.991 204 V HN 0.617 nan 8.190 nan 0.000 0.437 205 H N 5.599 124.731 119.070 0.103 0.000 2.472 205 H HA 0.488 5.044 4.556 -0.001 0.000 0.335 205 H C -2.226 173.204 175.328 0.169 0.000 1.136 205 H CA -1.567 54.583 56.048 0.170 0.000 1.264 205 H CB 1.450 31.424 29.762 0.354 0.000 1.486 205 H HN 0.468 nan 8.280 nan 0.000 0.517 206 P HA 0.278 nan 4.420 nan 0.000 0.278 206 P C -0.778 176.665 177.300 0.238 0.000 1.258 206 P CA -0.324 62.895 63.100 0.200 0.000 0.811 206 P CB 1.812 33.593 31.700 0.135 0.000 1.063 207 I N 0.110 120.810 120.570 0.216 0.000 2.752 207 I HA 0.411 4.581 4.170 -0.001 0.000 0.295 207 I C -0.808 175.413 176.117 0.174 0.000 1.219 207 I CA -0.153 61.300 61.300 0.254 0.000 1.030 207 I CB 2.320 40.554 38.000 0.390 0.000 1.259 207 I HN 0.522 nan 8.210 nan 0.000 0.423 208 T N 2.991 117.641 114.554 0.159 0.000 2.883 208 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 208 T C -2.937 171.837 174.700 0.124 0.000 1.117 208 T CA -2.133 60.016 62.100 0.081 0.000 1.006 208 T CB 1.861 70.754 68.868 0.042 0.000 1.191 208 T HN 0.164 nan 8.240 nan 0.000 0.508 209 P HA 0.296 nan 4.420 nan 0.000 0.269 209 P C -0.779 176.537 177.300 0.027 0.000 1.209 209 P CA -0.203 62.948 63.100 0.085 0.000 0.776 209 P CB 0.341 32.028 31.700 -0.022 0.000 0.876 210 Q N 2.506 122.252 119.800 -0.090 0.000 2.372 210 Q HA 0.347 4.687 4.340 -0.001 0.000 0.273 210 Q C -2.478 173.407 176.000 -0.191 0.000 1.078 210 Q CA -2.069 53.583 55.803 -0.252 0.000 0.806 210 Q CB 1.879 30.317 28.738 -0.500 0.000 1.332 210 Q HN 0.318 nan 8.270 nan 0.000 0.435 211 P HA 0.298 nan 4.420 nan 0.000 0.268 211 P C -0.594 176.661 177.300 -0.076 0.000 1.541 211 P CA 0.222 63.280 63.100 -0.070 0.000 1.093 211 P CB -0.005 31.666 31.700 -0.049 0.000 1.551 212 I N 1.873 122.407 120.570 -0.060 0.000 2.509 212 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 212 I C 0.784 176.889 176.117 -0.020 0.000 1.020 212 I CA -0.808 60.467 61.300 -0.041 0.000 1.088 212 I CB 2.487 40.469 38.000 -0.030 0.000 1.267 212 I HN 0.205 nan 8.210 nan 0.000 0.430 213 G N 4.567 113.346 108.800 -0.035 0.000 2.379 213 G HA2 0.621 4.580 3.960 -0.001 0.000 0.327 213 G HA3 0.621 4.580 3.960 -0.001 0.000 0.327 213 G C -1.084 173.768 174.900 -0.081 0.000 1.145 213 G CA -0.355 44.698 45.100 -0.078 0.000 0.905 213 G HN 0.336 nan 8.290 nan 0.000 0.466 214 V N 2.836 122.685 119.914 -0.108 0.000 2.380 214 V HA 0.562 4.682 4.120 -0.001 0.000 0.286 214 V C 0.084 176.089 176.094 -0.149 0.000 1.015 214 V CA -0.657 61.598 62.300 -0.075 0.000 0.834 214 V CB 0.933 32.755 31.823 -0.001 0.000 1.009 214 V HN 0.897 nan 8.190 nan 0.000 0.428 215 V N 1.741 121.558 119.914 -0.160 0.000 3.102 215 V HA 0.836 4.955 4.120 -0.001 0.000 0.312 215 V C -0.295 175.781 176.094 -0.029 0.000 1.135 215 V CA -0.468 61.718 62.300 -0.190 0.000 1.022 215 V CB 2.471 34.016 31.823 -0.463 0.000 1.056 215 V HN 0.627 nan 8.190 nan 0.000 0.436 216 T N 4.643 119.225 114.554 0.047 0.000 2.797 216 T HA 0.623 4.973 4.350 -0.001 0.000 0.279 216 T C -0.269 174.529 174.700 0.163 0.000 0.991 216 T CA -0.277 61.880 62.100 0.096 0.000 0.979 216 T CB 1.058 69.995 68.868 0.115 0.000 0.943 216 T HN 0.599 nan 8.240 nan 0.000 0.444 217 I N 4.288 124.880 120.570 0.037 0.000 2.519 217 I HA 0.354 4.523 4.170 -0.001 0.000 0.287 217 I C -0.090 176.050 176.117 0.039 0.000 1.047 217 I CA -0.599 60.640 61.300 -0.102 0.000 1.381 217 I CB 0.215 38.008 38.000 -0.346 0.000 1.417 217 I HN 0.732 nan 8.210 nan 0.000 0.540 218 Y N 3.962 124.299 120.300 0.061 0.000 2.597 218 Y HA 0.641 5.190 4.550 -0.001 0.000 0.340 218 Y C -2.951 173.046 175.900 0.160 0.000 1.097 218 Y CA -3.172 55.044 58.100 0.194 0.000 1.037 218 Y CB 0.350 38.883 38.460 0.122 0.000 1.305 218 Y HN 0.314 nan 8.280 nan 0.000 0.463 219 P HA 0.156 nan 4.420 nan 0.000 0.258 219 P C 0.756 178.118 177.300 0.104 0.000 1.172 219 P CA 2.470 65.661 63.100 0.152 0.000 0.762 219 P CB 0.439 32.204 31.700 0.108 0.000 0.764 220 G N 3.433 112.208 108.800 -0.042 0.000 2.159 220 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.256 220 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.256 220 G C 0.338 175.145 174.900 -0.154 0.000 0.977 220 G CA -0.217 44.850 45.100 -0.055 0.000 0.652 220 G HN 0.651 nan 8.290 nan 0.000 0.531 221 I N 2.011 122.306 120.570 -0.458 0.000 2.821 221 I HA 0.266 4.436 4.170 -0.001 0.000 0.294 221 I C 1.046 177.014 176.117 -0.249 0.000 1.210 221 I CA 0.626 61.561 61.300 -0.608 0.000 1.430 221 I CB 0.540 37.972 38.000 -0.948 0.000 1.356 221 I HN 0.269 nan 8.210 nan 0.000 0.563 222 S N 5.286 120.915 115.700 -0.119 0.000 2.564 222 S HA 0.323 4.792 4.470 -0.001 0.000 0.278 222 S C 1.183 175.772 174.600 -0.019 0.000 1.333 222 S CA -0.013 58.159 58.200 -0.047 0.000 1.048 222 S CB 1.546 64.728 63.200 -0.029 0.000 0.900 222 S HN 0.808 nan 8.310 nan 0.000 0.505 223 A N 3.960 126.795 122.820 0.024 0.000 1.972 223 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 223 A C 1.778 179.336 177.584 -0.044 0.000 1.169 223 A CA 1.650 53.706 52.037 0.033 0.000 0.635 223 A CB -0.675 18.347 19.000 0.037 0.000 0.810 223 A HN 0.889 nan 8.150 nan 0.000 0.446 224 D N -0.269 120.099 120.400 -0.053 0.000 2.117 224 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 224 D C 2.045 178.258 176.300 -0.144 0.000 0.987 224 D CA 1.415 55.370 54.000 -0.075 0.000 0.829 224 D CB -0.326 40.444 40.800 -0.051 0.000 0.961 224 D HN 0.227 nan 8.370 nan 0.000 0.460 225 V N 0.603 120.398 119.914 -0.198 0.000 2.379 225 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 225 V C 2.613 178.256 176.094 -0.751 0.000 1.044 225 V CA 0.864 62.925 62.300 -0.399 0.000 1.036 225 V CB -0.200 31.435 31.823 -0.314 0.000 0.664 225 V HN 0.044 nan 8.190 nan 0.000 0.453 226 V N 0.012 119.640 119.914 -0.478 0.000 2.427 226 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 226 V C 2.529 178.511 176.094 -0.186 0.000 1.051 226 V CA 2.268 64.365 62.300 -0.338 0.000 1.048 226 V CB -0.802 31.004 31.823 -0.027 0.000 0.666 226 V HN 0.496 nan 8.190 nan 0.000 0.456 227 R N 0.465 120.876 120.500 -0.150 0.000 2.091 227 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 227 R C 2.192 178.458 176.300 -0.057 0.000 1.136 227 R CA 1.906 57.958 56.100 -0.081 0.000 0.959 227 R CB -0.242 30.017 30.300 -0.068 0.000 0.856 227 R HN 0.529 nan 8.270 nan 0.000 0.437 228 N N 0.217 118.850 118.700 -0.113 0.000 2.166 228 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 228 N C 1.576 177.158 175.510 0.119 0.000 1.019 228 N CA 1.339 54.370 53.050 -0.032 0.000 0.856 228 N CB -0.365 38.080 38.487 -0.070 0.000 0.993 228 N HN 0.308 nan 8.380 nan 0.000 0.426 229 F N 0.564 120.521 119.950 0.012 0.000 2.269 229 F HA -0.039 4.487 4.527 -0.001 0.000 0.301 229 F C 1.516 177.313 175.800 -0.005 0.000 1.082 229 F CA 0.287 58.294 58.000 0.010 0.000 1.360 229 F CB 0.064 39.075 39.000 0.018 0.000 1.041 229 F HN -0.031 nan 8.300 nan 0.000 0.512 230 L N -0.473 120.852 121.223 0.169 0.000 2.667 230 L HA 0.122 4.461 4.340 -0.001 0.000 0.232 230 L C 0.690 177.584 176.870 0.039 0.000 1.138 230 L CA -0.219 54.667 54.840 0.076 0.000 0.921 230 L CB -0.199 41.881 42.059 0.035 0.000 1.180 230 L HN -0.117 nan 8.230 nan 0.000 0.487 231 R N 0.655 121.182 120.500 0.046 0.000 2.679 231 R HA 0.207 4.546 4.340 -0.001 0.000 0.269 231 R C 0.038 176.349 176.300 0.018 0.000 1.076 231 R CA -0.465 55.649 56.100 0.024 0.000 1.160 231 R CB 0.286 30.602 30.300 0.026 0.000 1.054 231 R HN 0.053 nan 8.270 nan 0.000 0.507 232 Q N 2.109 121.913 119.800 0.007 0.000 2.369 232 Q HA 0.007 4.346 4.340 -0.001 0.000 0.295 232 Q C -1.228 174.775 176.000 0.004 0.000 1.075 232 Q CA -0.109 55.694 55.803 0.000 0.000 0.941 232 Q CB 0.266 29.002 28.738 -0.004 0.000 1.260 232 Q HN 0.382 nan 8.270 nan 0.000 0.417 233 P HA 0.036 nan 4.420 nan 0.000 0.257 233 P C -0.656 176.634 177.300 -0.017 0.000 1.281 233 P CA 0.042 63.136 63.100 -0.011 0.000 0.826 233 P CB 0.322 32.013 31.700 -0.015 0.000 1.237 234 V N 1.718 121.626 119.914 -0.009 0.000 2.625 234 V HA -0.118 4.002 4.120 -0.001 0.000 0.305 234 V C 1.661 177.740 176.094 -0.026 0.000 1.055 234 V CA 1.108 63.400 62.300 -0.015 0.000 1.209 234 V CB -0.137 31.689 31.823 0.005 0.000 0.877 234 V HN 0.179 nan 8.190 nan 0.000 0.489 235 K N 3.066 123.440 120.400 -0.043 0.000 2.367 235 K HA 0.519 4.839 4.320 -0.001 0.000 0.195 235 K C 0.336 176.905 176.600 -0.052 0.000 1.060 235 K CA 0.692 56.948 56.287 -0.051 0.000 1.022 235 K CB 0.953 33.411 32.500 -0.070 0.000 0.894 235 K HN 0.785 nan 8.250 nan 0.000 0.540 236 A N 1.060 123.851 122.820 -0.049 0.000 2.589 236 A HA 0.609 4.928 4.320 -0.001 0.000 0.296 236 A C -2.187 175.379 177.584 -0.030 0.000 1.062 236 A CA -0.702 51.309 52.037 -0.043 0.000 0.686 236 A CB 1.400 20.368 19.000 -0.054 0.000 1.282 236 A HN 0.060 nan 8.150 nan 0.000 0.404 237 L N 1.830 123.040 121.223 -0.023 0.000 2.410 237 L HA 0.740 5.080 4.340 -0.001 0.000 0.270 237 L C -1.319 175.542 176.870 -0.015 0.000 0.983 237 L CA -0.272 54.558 54.840 -0.018 0.000 0.822 237 L CB 1.456 43.514 42.059 -0.001 0.000 1.285 237 L HN 0.620 nan 8.230 nan 0.000 0.409 238 I N 5.939 126.499 120.570 -0.016 0.000 2.321 238 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 238 I C -0.728 175.383 176.117 -0.010 0.000 0.998 238 I CA -0.466 60.830 61.300 -0.006 0.000 1.227 238 I CB 1.229 39.235 38.000 0.010 0.000 1.368 238 I HN 0.443 nan 8.210 nan 0.000 0.466 239 L N 7.048 128.272 121.223 0.001 0.000 2.317 239 L HA 0.542 4.881 4.340 -0.001 0.000 0.281 239 L C -0.064 176.805 176.870 -0.001 0.000 1.024 239 L CA -0.708 54.138 54.840 0.010 0.000 0.810 239 L CB 1.254 43.331 42.059 0.031 0.000 1.240 239 L HN 0.502 nan 8.230 nan 0.000 0.427 240 R N 2.005 122.501 120.500 -0.006 0.000 2.239 240 R HA 0.362 4.701 4.340 -0.001 0.000 0.332 240 R C -0.358 175.908 176.300 -0.056 0.000 0.988 240 R CA -0.321 55.773 56.100 -0.011 0.000 0.859 240 R CB 1.521 31.827 30.300 0.010 0.000 1.148 240 R HN 0.767 nan 8.270 nan 0.000 0.482 241 S N 1.908 117.557 115.700 -0.085 0.000 2.758 241 S HA 0.435 4.905 4.470 -0.001 0.000 0.292 241 S C -0.137 174.386 174.600 -0.130 0.000 1.131 241 S CA -0.855 57.208 58.200 -0.229 0.000 0.997 241 S CB 0.529 63.622 63.200 -0.177 0.000 1.111 241 S HN 0.429 nan 8.310 nan 0.000 0.552 242 Y N 0.884 121.199 120.300 0.025 0.000 2.336 242 Y HA 0.460 5.010 4.550 -0.001 0.000 0.331 242 Y C 1.960 177.871 175.900 0.018 0.000 1.211 242 Y CA 0.073 58.185 58.100 0.019 0.000 1.346 242 Y CB -0.221 38.245 38.460 0.011 0.000 1.271 242 Y HN 1.184 nan 8.280 nan 0.000 0.538 243 G N 1.179 110.093 108.800 0.190 0.000 2.700 243 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.350 243 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.350 243 G C 0.891 175.836 174.900 0.075 0.000 1.250 243 G CA 1.363 46.526 45.100 0.106 0.000 0.978 243 G HN 1.241 nan 8.290 nan 0.000 0.551 244 V N -0.937 119.015 119.914 0.063 0.000 3.611 244 V HA 0.524 4.644 4.120 -0.001 0.000 0.281 244 V C 1.652 177.770 176.094 0.040 0.000 1.247 244 V CA 1.069 63.396 62.300 0.044 0.000 1.198 244 V CB -0.568 31.276 31.823 0.036 0.000 0.977 244 V HN 2.749 nan 8.190 nan 0.000 0.445 245 G N 0.069 108.897 108.800 0.047 0.000 2.151 245 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.156 245 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.156 245 G C -0.257 174.661 174.900 0.030 0.000 1.017 245 G CA -0.123 44.993 45.100 0.026 0.000 0.686 245 G HN 0.562 nan 8.290 nan 0.000 0.503 246 N N 0.569 119.309 118.700 0.067 0.000 2.515 246 N HA 0.778 5.518 4.740 -0.001 0.000 0.279 246 N C 0.325 175.852 175.510 0.028 0.000 1.164 246 N CA 0.801 53.906 53.050 0.092 0.000 0.982 246 N CB 1.820 40.402 38.487 0.158 0.000 1.170 246 N HN 1.051 nan 8.380 nan 0.000 0.474 247 A N 0.997 123.838 122.820 0.035 0.000 2.602 247 A HA 0.627 4.946 4.320 -0.001 0.000 0.290 247 A C -2.743 174.830 177.584 -0.018 0.000 1.114 247 A CA -1.020 50.963 52.037 -0.089 0.000 0.683 247 A CB 0.652 19.630 19.000 -0.036 0.000 1.281 247 A HN 0.452 nan 8.150 nan 0.000 0.416 248 P HA 0.157 nan 4.420 nan 0.000 0.267 248 P C -0.482 176.808 177.300 -0.015 0.000 1.200 248 P CA 0.398 63.391 63.100 -0.179 0.000 0.772 248 P CB 0.548 31.971 31.700 -0.462 0.000 0.855 249 Q N 0.215 120.038 119.800 0.038 0.000 2.219 249 Q HA 0.043 4.382 4.340 -0.001 0.000 0.209 249 Q C 0.335 176.396 176.000 0.102 0.000 0.854 249 Q CA -0.276 55.587 55.803 0.100 0.000 0.960 249 Q CB -0.161 28.621 28.738 0.073 0.000 1.116 249 Q HN 0.608 nan 8.270 nan 0.000 0.500 250 N N -0.238 118.514 118.700 0.086 0.000 2.458 250 N HA -0.048 4.691 4.740 -0.001 0.000 0.258 250 N C 0.393 175.976 175.510 0.122 0.000 1.219 250 N CA 0.019 53.117 53.050 0.080 0.000 0.902 250 N CB 0.820 39.334 38.487 0.045 0.000 1.076 250 N HN -0.131 nan 8.380 nan 0.000 0.455 251 K N 1.896 122.340 120.400 0.074 0.000 2.059 251 K HA -0.284 4.036 4.320 -0.001 0.000 0.212 251 K C 1.980 178.614 176.600 0.057 0.000 1.050 251 K CA 1.901 58.221 56.287 0.056 0.000 0.927 251 K CB -0.439 32.079 32.500 0.030 0.000 0.714 251 K HN 0.733 nan 8.250 nan 0.000 0.447 252 A N 1.215 124.073 122.820 0.063 0.000 1.877 252 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 252 A C 2.055 179.683 177.584 0.073 0.000 1.186 252 A CA 1.422 53.490 52.037 0.052 0.000 0.620 252 A CB -0.762 18.266 19.000 0.047 0.000 0.822 252 A HN 0.410 nan 8.150 nan 0.000 0.443 253 F N 0.574 120.504 119.950 -0.033 0.000 2.075 253 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 253 F C 1.903 177.687 175.800 -0.027 0.000 1.113 253 F CA 1.904 59.880 58.000 -0.040 0.000 1.218 253 F CB -0.248 38.724 39.000 -0.048 0.000 0.984 253 F HN 0.137 nan 8.300 nan 0.000 0.472 254 L N 0.167 121.355 121.223 -0.059 0.000 2.083 254 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 254 L C 2.525 179.301 176.870 -0.157 0.000 1.083 254 L CA 1.523 56.263 54.840 -0.166 0.000 0.752 254 L CB -0.847 41.226 42.059 0.022 0.000 0.899 254 L HN 0.288 nan 8.230 nan 0.000 0.433 255 Q N 0.339 120.087 119.800 -0.087 0.000 2.084 255 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 255 Q C 2.051 177.990 176.000 -0.101 0.000 0.978 255 Q CA 1.585 57.346 55.803 -0.070 0.000 0.844 255 Q CB -0.030 28.687 28.738 -0.035 0.000 0.898 255 Q HN 0.328 nan 8.270 nan 0.000 0.426 256 E N 0.071 120.190 120.200 -0.136 0.000 2.110 256 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 256 E C 2.079 178.581 176.600 -0.164 0.000 0.988 256 E CA 1.075 57.393 56.400 -0.137 0.000 0.804 256 E CB -0.224 29.392 29.700 -0.140 0.000 0.745 256 E HN 0.458 nan 8.360 nan 0.000 0.458 257 L N 0.526 121.596 121.223 -0.256 0.000 2.093 257 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 257 L C 2.692 179.483 176.870 -0.132 0.000 1.085 257 L CA 0.965 55.671 54.840 -0.223 0.000 0.755 257 L CB -0.379 41.483 42.059 -0.329 0.000 0.904 257 L HN 0.111 nan 8.230 nan 0.000 0.435 258 Q N 0.788 120.520 119.800 -0.115 0.000 2.084 258 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 258 Q C 2.010 177.977 176.000 -0.055 0.000 0.978 258 Q CA 1.829 57.592 55.803 -0.068 0.000 0.844 258 Q CB -0.098 28.610 28.738 -0.051 0.000 0.898 258 Q HN 0.408 nan 8.270 nan 0.000 0.426 259 E N -0.977 119.187 120.200 -0.059 0.000 2.077 259 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 259 E C 1.743 178.318 176.600 -0.043 0.000 0.989 259 E CA 1.042 57.415 56.400 -0.046 0.000 0.800 259 E CB -0.236 29.437 29.700 -0.046 0.000 0.746 259 E HN 0.485 nan 8.360 nan 0.000 0.452 260 A N 0.150 122.939 122.820 -0.052 0.000 1.877 260 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 260 A C 2.343 179.904 177.584 -0.039 0.000 1.186 260 A CA 1.778 53.789 52.037 -0.043 0.000 0.620 260 A CB -0.578 18.394 19.000 -0.048 0.000 0.822 260 A HN 0.215 nan 8.150 nan 0.000 0.443 261 S N -0.090 115.583 115.700 -0.044 0.000 2.399 261 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 261 S C 1.493 176.074 174.600 -0.031 0.000 1.022 261 S CA 1.276 59.453 58.200 -0.038 0.000 0.983 261 S CB -0.384 62.793 63.200 -0.038 0.000 0.803 261 S HN 0.575 nan 8.310 nan 0.000 0.480 262 D N 1.101 121.483 120.400 -0.030 0.000 2.219 262 D HA -0.011 4.629 4.640 -0.001 0.000 0.205 262 D C 1.850 178.135 176.300 -0.024 0.000 0.970 262 D CA 0.779 54.764 54.000 -0.025 0.000 0.851 262 D CB -0.116 40.670 40.800 -0.024 0.000 0.943 262 D HN 0.314 nan 8.370 nan 0.000 0.488 263 R N -0.684 119.800 120.500 -0.026 0.000 2.299 263 R HA 0.191 4.530 4.340 -0.001 0.000 0.197 263 R C 1.271 177.556 176.300 -0.025 0.000 0.971 263 R CA 0.647 56.733 56.100 -0.024 0.000 1.030 263 R CB 0.427 30.713 30.300 -0.023 0.000 0.932 263 R HN 0.166 nan 8.270 nan 0.000 0.477 264 G N 0.771 109.554 108.800 -0.028 0.000 2.163 264 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.213 264 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.213 264 G C 0.153 175.033 174.900 -0.034 0.000 0.991 264 G CA -0.573 44.509 45.100 -0.030 0.000 0.653 264 G HN 0.169 nan 8.290 nan 0.000 0.518 265 I N 1.451 122.001 120.570 -0.033 0.000 2.496 265 I HA 0.294 4.464 4.170 -0.001 0.000 0.285 265 I C 0.799 176.893 176.117 -0.037 0.000 1.080 265 I CA -0.548 60.731 61.300 -0.035 0.000 1.404 265 I CB 1.446 39.429 38.000 -0.029 0.000 1.403 265 I HN -0.116 nan 8.210 nan 0.000 0.539 266 V N 7.846 127.736 119.914 -0.040 0.000 2.385 266 V HA 0.166 4.285 4.120 -0.001 0.000 0.269 266 V C 0.132 176.205 176.094 -0.036 0.000 1.043 266 V CA -0.431 61.844 62.300 -0.040 0.000 0.906 266 V CB 1.164 32.959 31.823 -0.047 0.000 0.995 266 V HN 0.372 nan 8.190 nan 0.000 0.467 267 V N 6.394 126.287 119.914 -0.035 0.000 2.370 267 V HA 0.476 4.596 4.120 -0.001 0.000 0.283 267 V C -0.079 175.999 176.094 -0.027 0.000 1.023 267 V CA -0.508 61.773 62.300 -0.032 0.000 0.857 267 V CB 1.769 33.567 31.823 -0.042 0.000 0.985 267 V HN 0.584 nan 8.190 nan 0.000 0.443 268 V N 3.939 123.841 119.914 -0.020 0.000 2.555 268 V HA 0.472 4.591 4.120 -0.001 0.000 0.302 268 V C -0.203 175.887 176.094 -0.008 0.000 1.038 268 V CA -0.774 61.517 62.300 -0.015 0.000 0.887 268 V CB 2.065 33.880 31.823 -0.013 0.000 0.991 268 V HN 0.870 nan 8.190 nan 0.000 0.434 269 N N 4.200 122.896 118.700 -0.007 0.000 2.425 269 N HA 0.633 5.372 4.740 -0.001 0.000 0.268 269 N C -1.091 174.419 175.510 -0.000 0.000 0.991 269 N CA -0.194 52.855 53.050 -0.003 0.000 0.931 269 N CB 0.793 39.279 38.487 -0.003 0.000 1.130 269 N HN 0.638 nan 8.380 nan 0.000 0.493 270 L N 0.534 121.757 121.223 0.001 0.000 2.279 270 L HA 0.555 4.895 4.340 -0.001 0.000 0.262 270 L C 0.628 177.501 176.870 0.005 0.000 1.019 270 L CA -1.051 53.791 54.840 0.005 0.000 0.823 270 L CB 1.920 43.983 42.059 0.007 0.000 1.358 270 L HN 0.375 nan 8.230 nan 0.000 0.432 271 T N -1.134 113.427 114.554 0.012 0.000 2.918 271 T HA 0.170 4.519 4.350 -0.001 0.000 0.283 271 T C 0.513 175.229 174.700 0.027 0.000 1.001 271 T CA -0.113 62.000 62.100 0.022 0.000 1.041 271 T CB 1.314 70.201 68.868 0.030 0.000 1.028 271 T HN 0.648 nan 8.240 nan 0.000 0.511 272 Q N 0.725 120.553 119.800 0.047 0.000 2.389 272 Q HA 0.132 4.471 4.340 -0.001 0.000 0.204 272 Q C 0.673 176.703 176.000 0.050 0.000 0.944 272 Q CA 0.029 55.866 55.803 0.058 0.000 0.908 272 Q CB 0.100 28.900 28.738 0.103 0.000 1.002 272 Q HN 0.673 nan 8.270 nan 0.000 0.493 273 C N 0.529 119.859 119.300 0.048 0.000 2.745 273 C HA 0.015 4.474 4.460 -0.001 0.000 0.387 273 C C 1.995 176.997 174.990 0.021 0.000 1.312 273 C CA -0.041 58.999 59.018 0.037 0.000 2.204 273 C CB 0.054 27.816 27.740 0.036 0.000 2.686 273 C HN 0.533 nan 8.230 nan 0.000 0.705 274 M N 1.370 120.979 119.600 0.015 0.000 2.394 274 M HA -0.018 4.461 4.480 -0.001 0.000 0.264 274 M C 0.833 177.133 176.300 -0.001 0.000 1.073 274 M CA 1.080 56.382 55.300 0.003 0.000 1.111 274 M CB -0.318 32.284 32.600 0.003 0.000 1.401 274 M HN 0.906 nan 8.290 nan 0.000 0.448 275 S N -1.396 114.308 115.700 0.006 0.000 2.625 275 S HA 0.845 5.315 4.470 -0.001 0.000 0.271 275 S C -0.300 174.307 174.600 0.012 0.000 1.161 275 S CA -0.267 57.937 58.200 0.006 0.000 0.820 275 S CB 1.794 64.997 63.200 0.006 0.000 1.137 275 S HN 0.539 nan 8.310 nan 0.000 0.470 276 G N 0.693 109.500 108.800 0.012 0.000 2.555 276 G HA2 0.125 4.085 3.960 -0.001 0.000 0.686 276 G HA3 0.125 4.085 3.960 -0.001 0.000 0.686 276 G C -1.521 173.388 174.900 0.015 0.000 1.275 276 G CA -0.927 44.182 45.100 0.015 0.000 0.871 276 G HN 0.790 nan 8.290 nan 0.000 0.603 277 K N -0.840 119.570 120.400 0.016 0.000 2.123 277 K HA 0.690 5.009 4.320 -0.001 0.000 0.248 277 K C 0.014 176.624 176.600 0.017 0.000 0.969 277 K CA -0.839 55.458 56.287 0.016 0.000 0.882 277 K CB 2.349 34.858 32.500 0.015 0.000 1.080 277 K HN 0.381 nan 8.250 nan 0.000 0.441 278 V N 2.647 122.570 119.914 0.015 0.000 2.567 278 V HA 0.183 4.303 4.120 -0.001 0.000 0.289 278 V C -0.497 175.604 176.094 0.012 0.000 1.049 278 V CA -0.598 61.711 62.300 0.015 0.000 0.969 278 V CB 1.275 33.104 31.823 0.011 0.000 0.995 278 V HN 0.710 nan 8.190 nan 0.000 0.471 279 N N 5.101 123.809 118.700 0.013 0.000 2.491 279 N HA 0.413 5.153 4.740 -0.001 0.000 0.274 279 N C -0.575 174.938 175.510 0.004 0.000 1.023 279 N CA -0.619 52.436 53.050 0.008 0.000 0.902 279 N CB 1.731 40.224 38.487 0.011 0.000 1.267 279 N HN 0.451 nan 8.380 nan 0.000 0.503 288 A N 0.677 123.560 122.820 0.104 0.000 1.897 288 A HA 0.329 4.649 4.320 -0.001 0.000 0.215 288 A C 2.235 179.886 177.584 0.110 0.000 1.181 288 A CA 1.640 53.771 52.037 0.158 0.000 0.620 288 A CB -0.495 18.584 19.000 0.132 0.000 0.821 288 A HN 0.530 nan 8.150 nan 0.000 0.443 289 L N -0.702 120.560 121.223 0.065 0.000 2.093 289 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 289 L C 3.080 179.942 176.870 -0.013 0.000 1.085 289 L CA 0.965 55.824 54.840 0.031 0.000 0.755 289 L CB -0.518 41.561 42.059 0.033 0.000 0.904 289 L HN 0.428 nan 8.230 nan 0.000 0.435 290 A N -0.793 121.990 122.820 -0.062 0.000 1.940 290 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 290 A C 2.099 179.602 177.584 -0.135 0.000 1.176 290 A CA 1.504 53.462 52.037 -0.131 0.000 0.631 290 A CB -0.750 18.118 19.000 -0.219 0.000 0.814 290 A HN 0.428 nan 8.150 nan 0.000 0.446 291 H N -0.669 118.399 119.070 -0.003 0.000 2.457 291 H HA 0.099 4.654 4.556 -0.001 0.000 0.294 291 H C 2.103 177.420 175.328 -0.018 0.000 1.064 291 H CA 1.098 57.142 56.048 -0.007 0.000 1.330 291 H CB -0.206 29.555 29.762 -0.001 0.000 1.395 291 H HN 0.516 nan 8.280 nan 0.000 0.541 292 A N -0.078 122.786 122.820 0.073 0.000 2.278 292 A HA 0.340 4.659 4.320 -0.001 0.000 0.212 292 A C 1.867 179.439 177.584 -0.020 0.000 1.213 292 A CA 0.804 52.846 52.037 0.008 0.000 0.840 292 A CB -0.268 18.710 19.000 -0.037 0.000 0.866 292 A HN 0.471 nan 8.150 nan 0.000 0.489 293 G N -1.547 107.245 108.800 -0.013 0.000 2.157 293 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.248 293 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.248 293 G C 0.190 175.068 174.900 -0.036 0.000 0.979 293 G CA 0.076 45.161 45.100 -0.026 0.000 0.650 293 G HN 0.731 nan 8.290 nan 0.000 0.529 294 V N 2.503 122.393 119.914 -0.040 0.000 2.614 294 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 294 V C 0.950 177.023 176.094 -0.035 0.000 1.049 294 V CA -0.422 61.856 62.300 -0.038 0.000 1.038 294 V CB 1.284 33.087 31.823 -0.034 0.000 0.980 294 V HN 0.254 nan 8.190 nan 0.000 0.481 295 I N 3.646 124.198 120.570 -0.030 0.000 2.385 295 I HA 0.408 4.577 4.170 -0.001 0.000 0.294 295 I C 0.904 177.009 176.117 -0.020 0.000 0.988 295 I CA -0.070 61.214 61.300 -0.026 0.000 1.265 295 I CB 1.129 39.113 38.000 -0.025 0.000 1.388 295 I HN 0.692 nan 8.210 nan 0.000 0.480 296 G N 3.198 111.987 108.800 -0.018 0.000 2.403 296 G HA2 0.400 4.359 3.960 -0.001 0.000 0.259 296 G HA3 0.400 4.359 3.960 -0.001 0.000 0.259 296 G C 0.672 175.570 174.900 -0.004 0.000 1.244 296 G CA -0.403 44.691 45.100 -0.010 0.000 0.849 296 G HN 0.889 nan 8.290 nan 0.000 0.532 297 G N 0.693 109.493 108.800 0.000 0.000 3.371 297 G HA2 0.531 4.490 3.960 -0.001 0.000 0.248 297 G HA3 0.531 4.490 3.960 -0.001 0.000 0.248 297 G C 1.153 176.060 174.900 0.011 0.000 1.161 297 G CA 1.013 46.116 45.100 0.005 0.000 0.796 297 G HN 1.678 nan 8.290 nan 0.000 0.539 298 A N 1.662 124.488 122.820 0.010 0.000 5.395 298 A HA -0.299 4.021 4.320 -0.001 0.000 0.324 298 A C 1.484 179.076 177.584 0.014 0.000 1.813 298 A CA 1.841 53.886 52.037 0.013 0.000 0.714 298 A CB -1.273 17.737 19.000 0.017 0.000 1.374 298 A HN 0.794 nan 8.150 nan 0.000 0.390 299 D N -0.301 120.109 120.400 0.016 0.000 2.463 299 D HA 0.394 5.034 4.640 -0.001 0.000 0.224 299 D C 0.534 176.841 176.300 0.012 0.000 1.174 299 D CA 0.057 54.066 54.000 0.014 0.000 0.829 299 D CB -0.563 40.245 40.800 0.013 0.000 0.993 299 D HN 0.600 nan 8.370 nan 0.000 0.497 300 M N 1.304 120.915 119.600 0.018 0.000 2.252 300 M HA 0.086 4.566 4.480 -0.001 0.000 0.333 300 M C 0.836 177.139 176.300 0.005 0.000 1.111 300 M CA 0.246 55.559 55.300 0.022 0.000 1.140 300 M CB 0.817 33.440 32.600 0.038 0.000 1.538 300 M HN 0.033 nan 8.290 nan 0.000 0.448 301 T N -0.663 113.886 114.554 -0.009 0.000 2.788 301 T HA 0.204 4.553 4.350 -0.001 0.000 0.287 301 T C 1.135 175.816 174.700 -0.032 0.000 1.007 301 T CA -1.116 60.961 62.100 -0.038 0.000 1.005 301 T CB 0.862 69.682 68.868 -0.080 0.000 1.012 301 T HN 0.443 nan 8.240 nan 0.000 0.530 302 V N 1.451 121.337 119.914 -0.047 0.000 2.407 302 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 302 V C 2.714 178.789 176.094 -0.032 0.000 1.055 302 V CA 1.999 64.290 62.300 -0.015 0.000 1.049 302 V CB -1.083 30.742 31.823 0.004 0.000 0.662 302 V HN 0.878 nan 8.190 nan 0.000 0.455 303 E N 0.691 120.772 120.200 -0.199 0.000 2.077 303 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 303 E C 2.263 178.816 176.600 -0.079 0.000 0.989 303 E CA 1.540 57.726 56.400 -0.357 0.000 0.800 303 E CB -0.591 28.712 29.700 -0.663 0.000 0.746 303 E HN 0.587 nan 8.360 nan 0.000 0.452 304 A N 0.272 123.078 122.820 -0.023 0.000 1.898 304 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 304 A C 2.350 180.017 177.584 0.138 0.000 1.181 304 A CA 1.948 54.066 52.037 0.136 0.000 0.620 304 A CB -0.939 18.135 19.000 0.123 0.000 0.819 304 A HN 0.262 nan 8.150 nan 0.000 0.442 305 T N 0.473 115.068 114.554 0.067 0.000 2.737 305 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 305 T C 1.873 176.611 174.700 0.063 0.000 1.038 305 T CA 1.234 63.356 62.100 0.038 0.000 1.144 305 T CB -0.322 68.566 68.868 0.032 0.000 0.866 305 T HN 0.295 nan 8.240 nan 0.000 0.434 306 L N 1.957 123.261 121.223 0.134 0.000 2.017 306 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 306 L C 2.658 179.727 176.870 0.332 0.000 1.073 306 L CA 2.611 57.601 54.840 0.249 0.000 0.745 306 L CB -1.554 40.707 42.059 0.337 0.000 0.894 306 L HN 0.470 nan 8.230 nan 0.000 0.432 307 T N -3.094 111.594 114.554 0.223 0.000 2.904 307 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 307 T C 1.938 176.678 174.700 0.067 0.000 1.059 307 T CA 1.250 63.451 62.100 0.168 0.000 1.137 307 T CB -0.246 68.622 68.868 0.001 0.000 0.879 307 T HN 0.288 nan 8.240 nan 0.000 0.467 308 K N 0.744 121.006 120.400 -0.229 0.000 2.057 308 K HA 0.092 4.412 4.320 -0.001 0.000 0.206 308 K C 2.288 178.763 176.600 -0.209 0.000 1.050 308 K CA 0.898 56.749 56.287 -0.728 0.000 0.935 308 K CB -0.333 31.672 32.500 -0.824 0.000 0.715 308 K HN 0.355 nan 8.250 nan 0.000 0.439 309 L N -0.119 121.071 121.223 -0.055 0.000 2.093 309 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 309 L C 2.239 179.113 176.870 0.008 0.000 1.085 309 L CA 1.328 56.150 54.840 -0.029 0.000 0.755 309 L CB -0.416 41.636 42.059 -0.012 0.000 0.904 309 L HN 0.291 nan 8.230 nan 0.000 0.435 310 H N -1.830 117.282 119.070 0.070 0.000 2.353 310 H HA -0.248 4.308 4.556 -0.001 0.000 0.300 310 H C 1.929 177.335 175.328 0.132 0.000 1.090 310 H CA 2.349 58.483 56.048 0.142 0.000 1.327 310 H CB -0.232 29.725 29.762 0.325 0.000 1.383 310 H HN 0.341 nan 8.280 nan 0.000 0.508 311 Y N 0.677 121.047 120.300 0.117 0.000 2.114 311 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 311 Y C 2.029 177.906 175.900 -0.037 0.000 1.143 311 Y CA 1.480 59.604 58.100 0.039 0.000 1.135 311 Y CB -0.366 38.070 38.460 -0.040 0.000 0.980 311 Y HN 0.070 nan 8.280 nan 0.000 0.499 312 L N 0.013 121.016 121.223 -0.367 0.000 2.046 312 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 312 L C 2.433 179.138 176.870 -0.275 0.000 1.077 312 L CA 1.174 55.745 54.840 -0.448 0.000 0.747 312 L CB -0.587 41.321 42.059 -0.252 0.000 0.896 312 L HN 0.336 nan 8.230 nan 0.000 0.432 313 L N -1.057 120.066 121.223 -0.167 0.000 2.275 313 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 313 L C 2.353 179.161 176.870 -0.103 0.000 1.119 313 L CA 0.668 55.432 54.840 -0.126 0.000 0.790 313 L CB -0.290 41.696 42.059 -0.121 0.000 0.919 313 L HN 0.171 nan 8.230 nan 0.000 0.443 314 S N -1.385 114.261 115.700 -0.090 0.000 2.562 314 S HA 0.027 4.497 4.470 -0.001 0.000 0.221 314 S C 0.842 175.402 174.600 -0.066 0.000 0.975 314 S CA 0.203 58.381 58.200 -0.037 0.000 0.918 314 S CB 0.039 63.272 63.200 0.055 0.000 0.772 314 S HN 0.298 nan 8.310 nan 0.000 0.531 315 Q N 1.151 120.856 119.800 -0.158 0.000 2.171 315 Q HA 0.372 4.711 4.340 -0.001 0.000 0.217 315 Q C 0.002 175.941 176.000 -0.101 0.000 0.995 315 Q CA -0.400 55.315 55.803 -0.146 0.000 0.979 315 Q CB 0.204 28.771 28.738 -0.285 0.000 1.152 315 Q HN 0.100 nan 8.270 nan 0.000 0.525 316 E N 0.699 120.856 120.200 -0.072 0.000 2.201 316 E HA 0.294 4.644 4.350 -0.001 0.000 0.272 316 E C -1.132 175.430 176.600 -0.063 0.000 1.228 316 E CA 0.062 56.430 56.400 -0.052 0.000 1.305 316 E CB -0.779 28.905 29.700 -0.027 0.000 1.381 316 E HN 0.305 nan 8.360 nan 0.000 0.475 317 L N 2.621 123.793 121.223 -0.085 0.000 2.346 317 L HA 0.425 4.764 4.340 -0.001 0.000 0.274 317 L C 0.214 177.043 176.870 -0.068 0.000 1.007 317 L CA -1.291 53.499 54.840 -0.083 0.000 0.818 317 L CB 1.579 43.566 42.059 -0.120 0.000 1.284 317 L HN 0.374 nan 8.230 nan 0.000 0.424 318 D N 0.276 120.643 120.400 -0.054 0.000 2.344 318 D HA 0.041 4.681 4.640 -0.001 0.000 0.244 318 D C 0.544 176.815 176.300 -0.049 0.000 1.134 318 D CA -0.401 53.572 54.000 -0.045 0.000 0.930 318 D CB 1.433 42.213 40.800 -0.034 0.000 1.175 318 D HN 0.493 nan 8.370 nan 0.000 0.437 319 T N 0.689 115.216 114.554 -0.044 0.000 2.699 319 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 319 T C 1.582 176.258 174.700 -0.040 0.000 1.036 319 T CA 1.985 64.058 62.100 -0.044 0.000 1.147 319 T CB -0.239 68.606 68.868 -0.038 0.000 0.862 319 T HN 0.620 nan 8.240 nan 0.000 0.446 320 E N 0.798 120.978 120.200 -0.034 0.000 2.110 320 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 320 E C 2.229 178.810 176.600 -0.031 0.000 0.988 320 E CA 1.520 57.903 56.400 -0.029 0.000 0.804 320 E CB -0.526 29.160 29.700 -0.023 0.000 0.745 320 E HN 0.403 nan 8.360 nan 0.000 0.458 321 T N 0.421 114.954 114.554 -0.036 0.000 2.857 321 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 321 T C 1.838 176.510 174.700 -0.048 0.000 1.048 321 T CA 1.185 63.262 62.100 -0.038 0.000 1.139 321 T CB -0.189 68.654 68.868 -0.042 0.000 0.874 321 T HN 0.156 nan 8.240 nan 0.000 0.455 322 I N 0.800 121.334 120.570 -0.060 0.000 2.179 322 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 322 I C 2.792 178.877 176.117 -0.054 0.000 1.088 322 I CA 1.363 62.620 61.300 -0.071 0.000 1.357 322 I CB -0.339 37.612 38.000 -0.081 0.000 1.051 322 I HN 0.137 nan 8.210 nan 0.000 0.409 323 R N 0.852 121.325 120.500 -0.044 0.000 2.091 323 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 323 R C 2.329 178.612 176.300 -0.028 0.000 1.136 323 R CA 1.427 57.505 56.100 -0.036 0.000 0.959 323 R CB -0.240 30.041 30.300 -0.032 0.000 0.856 323 R HN 0.374 nan 8.270 nan 0.000 0.437 324 K N 0.092 120.477 120.400 -0.025 0.000 2.057 324 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 324 K C 2.179 178.772 176.600 -0.012 0.000 1.050 324 K CA 1.254 57.531 56.287 -0.017 0.000 0.935 324 K CB -0.121 32.371 32.500 -0.014 0.000 0.715 324 K HN 0.139 nan 8.250 nan 0.000 0.439 325 A N 1.347 124.157 122.820 -0.016 0.000 1.933 325 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 325 A C 2.086 179.667 177.584 -0.006 0.000 1.175 325 A CA 1.277 53.311 52.037 -0.005 0.000 0.628 325 A CB -0.350 18.641 19.000 -0.016 0.000 0.814 325 A HN 0.140 nan 8.150 nan 0.000 0.444 326 M N 0.743 120.328 119.600 -0.025 0.000 2.202 326 M HA -0.115 4.364 4.480 -0.001 0.000 0.262 326 M C 2.137 178.433 176.300 -0.007 0.000 1.063 326 M CA 1.943 57.226 55.300 -0.028 0.000 1.097 326 M CB -1.290 31.288 32.600 -0.037 0.000 1.382 326 M HN 0.645 nan 8.290 nan 0.000 0.413 327 S N -1.543 114.156 115.700 -0.002 0.000 2.575 327 S HA 0.136 4.606 4.470 -0.001 0.000 0.215 327 S C 0.620 175.230 174.600 0.017 0.000 0.966 327 S CA -0.390 57.814 58.200 0.005 0.000 0.911 327 S CB 0.061 63.260 63.200 -0.002 0.000 0.780 327 S HN 0.477 nan 8.310 nan 0.000 0.514 328 Q N 1.881 121.696 119.800 0.024 0.000 2.230 328 Q HA 0.376 4.716 4.340 -0.001 0.000 0.253 328 Q C -0.815 175.219 176.000 0.057 0.000 0.919 328 Q CA -0.658 55.166 55.803 0.035 0.000 0.908 328 Q CB 0.771 29.529 28.738 0.033 0.000 1.245 328 Q HN 0.244 nan 8.270 nan 0.000 0.437 329 N N 2.508 121.240 118.700 0.054 0.000 2.448 329 N HA 0.055 4.795 4.740 -0.001 0.000 0.250 329 N C -0.014 175.544 175.510 0.080 0.000 1.136 329 N CA 0.242 53.333 53.050 0.067 0.000 0.953 329 N CB 0.271 38.785 38.487 0.045 0.000 1.251 329 N HN 0.615 nan 8.380 nan 0.000 0.502 330 L N 2.003 123.304 121.223 0.130 0.000 2.162 330 L HA 0.168 4.507 4.340 -0.001 0.000 0.205 330 L C 1.226 178.154 176.870 0.098 0.000 1.086 330 L CA 0.526 55.452 54.840 0.143 0.000 0.778 330 L CB 0.013 42.214 42.059 0.236 0.000 0.928 330 L HN 0.389 nan 8.230 nan 0.000 0.446 331 R N -0.456 120.081 120.500 0.062 0.000 2.592 331 R HA 0.275 4.615 4.340 -0.001 0.000 0.439 331 R C 0.633 176.889 176.300 -0.074 0.000 0.995 331 R CA 0.650 56.711 56.100 -0.064 0.000 1.141 331 R CB 1.042 31.169 30.300 -0.289 0.000 1.495 331 R HN 0.286 nan 8.270 nan 0.000 0.579 332 G N 2.212 111.005 108.800 -0.012 0.000 2.157 332 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.239 332 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.239 332 G C 0.804 175.698 174.900 -0.011 0.000 0.982 332 G CA 0.513 45.608 45.100 -0.009 0.000 0.650 332 G HN 0.415 nan 8.290 nan 0.000 0.527 333 E N 0.099 120.302 120.200 0.004 0.000 2.427 333 E HA 0.171 4.521 4.350 -0.001 0.000 0.196 333 E C 1.054 177.684 176.600 0.050 0.000 1.028 333 E CA 1.183 57.601 56.400 0.031 0.000 0.864 333 E CB -0.197 29.581 29.700 0.129 0.000 0.813 333 E HN 1.265 nan 8.360 nan 0.000 0.514 334 L N -2.564 118.689 121.223 0.050 0.000 2.415 334 L HA 0.619 4.958 4.340 -0.001 0.000 0.256 334 L C -0.735 176.153 176.870 0.031 0.000 1.010 334 L CA -0.956 53.909 54.840 0.041 0.000 0.826 334 L CB 1.923 44.011 42.059 0.048 0.000 1.405 334 L HN -0.310 nan 8.230 nan 0.000 0.410 335 T N 2.431 117.000 114.554 0.025 0.000 2.762 335 T HA 0.516 4.865 4.350 -0.001 0.000 0.303 335 T C -2.468 172.244 174.700 0.020 0.000 0.977 335 T CA -0.804 61.308 62.100 0.021 0.000 0.961 335 T CB 0.476 69.355 68.868 0.019 0.000 0.944 335 T HN 0.561 nan 8.240 nan 0.000 0.481 336 P HA 0.228 nan 4.420 nan 0.000 0.270 336 P C -0.108 177.200 177.300 0.013 0.000 1.223 336 P CA -0.426 62.683 63.100 0.016 0.000 0.785 336 P CB 0.621 32.331 31.700 0.016 0.000 0.923 337 D N 0.000 120.407 120.400 0.011 0.000 6.856 337 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 337 D CA 0.000 54.005 54.000 0.009 0.000 0.868 337 D CB 0.000 40.804 40.800 0.007 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683