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 1f8g_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAIPKERRP GEDRVAISPE VVKKLVGLGF EVIVEQGAGV GASITDDALT DATA SEQUENCE AAGATIASTA AQALSQADVV WKVQRPXTAE EGTDEVALIK EGAVLXCHLG DATA SEQUENCE ALTNRPVVEA LTKRKITAYA XELXPRISRA QSXDILSSQS NLAGYRAVID DATA SEQUENCE GAYEFARAFP XXXTAAGTVP PARVLVFGVG VAGLQAIATA KRLGAVVXAT DATA SEQUENCE DVRAATKEQV ESLGGKFITV DDEAXXTAET AGGYAKEXGE EFRKKQAEAV DATA SEQUENCE LKELVKTDIA ITTALIPGKP APVLITEEXV TKXKPGSVII DLAVEAGGNC DATA SEQUENCE PLSEPGKIVV KHGVKIVGHT NVPSRVAADA SPLFAKNLLN FLTPHVDKDT DATA SEQUENCE KTLVXKLEDE TVSGTCVTRD GAIVHPALTG QGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.671 176.600 0.118 0.000 0.988 2 K CA 0.000 56.354 56.287 0.112 0.000 0.838 2 K CB 0.000 32.528 32.500 0.046 0.000 1.064 3 I N 1.967 122.556 120.570 0.032 0.000 2.406 3 I HA 0.673 4.860 4.170 0.027 0.000 0.290 3 I C -1.227 174.776 176.117 -0.191 0.000 0.999 3 I CA -0.350 60.826 61.300 -0.206 0.000 1.124 3 I CB 1.334 38.948 38.000 -0.644 0.000 1.289 3 I HN 0.785 nan 8.210 nan 0.000 0.441 4 A N 7.530 130.261 122.820 -0.148 0.000 2.386 4 A HA 0.855 5.192 4.320 0.027 0.000 0.311 4 A C -1.341 176.221 177.584 -0.036 0.000 1.068 4 A CA -0.478 51.514 52.037 -0.076 0.000 0.743 4 A CB 1.269 20.256 19.000 -0.022 0.000 1.258 4 A HN 0.581 nan 8.150 nan 0.000 0.429 5 I N 3.271 123.840 120.570 -0.002 0.000 2.439 5 I HA 0.460 4.647 4.170 0.027 0.000 0.285 5 I C -2.347 173.797 176.117 0.046 0.000 1.021 5 I CA -1.571 59.766 61.300 0.062 0.000 1.091 5 I CB 2.383 40.440 38.000 0.095 0.000 1.242 5 I HN 0.447 nan 8.210 nan 0.000 0.439 6 P HA 0.288 nan 4.420 nan 0.000 0.284 6 P C -1.026 176.287 177.300 0.021 0.000 1.287 6 P CA -0.957 62.161 63.100 0.030 0.000 0.824 6 P CB 1.199 32.917 31.700 0.031 0.000 1.180 7 K N 0.875 121.280 120.400 0.010 0.000 2.326 7 K HA 0.081 4.417 4.320 0.027 0.000 0.275 7 K C 0.161 176.755 176.600 -0.009 0.000 1.018 7 K CA -0.211 56.075 56.287 -0.002 0.000 0.962 7 K CB 0.274 32.771 32.500 -0.004 0.000 0.953 7 K HN 0.316 nan 8.250 nan 0.000 0.475 8 E N 3.484 123.670 120.200 -0.025 0.000 2.344 8 E HA 0.014 4.380 4.350 0.027 0.000 0.270 8 E C 0.397 176.980 176.600 -0.029 0.000 1.021 8 E CA 0.048 56.426 56.400 -0.036 0.000 0.887 8 E CB 1.035 30.696 29.700 -0.065 0.000 0.997 8 E HN 0.495 nan 8.360 nan 0.000 0.429 9 R N 2.046 122.532 120.500 -0.024 0.000 2.335 9 R HA 0.136 4.492 4.340 0.027 0.000 0.210 9 R C 0.435 176.721 176.300 -0.024 0.000 0.892 9 R CA -0.086 56.002 56.100 -0.020 0.000 1.048 9 R CB 0.380 30.673 30.300 -0.012 0.000 1.067 9 R HN 0.340 nan 8.270 nan 0.000 0.524 10 R N 1.855 122.336 120.500 -0.031 0.000 2.643 10 R HA 0.111 4.467 4.340 0.027 0.000 0.270 10 R C -2.171 174.109 176.300 -0.032 0.000 1.061 10 R CA -1.442 54.639 56.100 -0.033 0.000 1.107 10 R CB -0.224 30.050 30.300 -0.042 0.000 0.999 10 R HN -0.149 nan 8.270 nan 0.000 0.460 11 P HA -0.032 nan 4.420 nan 0.000 0.263 11 P C 0.553 177.836 177.300 -0.027 0.000 1.195 11 P CA 0.926 64.012 63.100 -0.023 0.000 0.762 11 P CB 0.589 32.278 31.700 -0.018 0.000 0.799 12 G N 2.125 110.908 108.800 -0.028 0.000 2.225 12 G HA2 -0.270 3.706 3.960 0.027 0.000 0.254 12 G HA3 -0.270 3.706 3.960 0.027 0.000 0.254 12 G C 0.271 175.146 174.900 -0.042 0.000 0.988 12 G CA 0.000 45.081 45.100 -0.032 0.000 0.625 12 G HN 0.610 nan 8.290 nan 0.000 0.527 13 E N 1.360 121.532 120.200 -0.048 0.000 2.166 13 E HA 0.483 4.849 4.350 0.027 0.000 0.279 13 E C 0.489 177.053 176.600 -0.060 0.000 1.095 13 E CA -0.102 56.261 56.400 -0.063 0.000 0.888 13 E CB 0.469 30.125 29.700 -0.074 0.000 1.041 13 E HN 0.190 nan 8.360 nan 0.000 0.414 14 D N 3.538 123.901 120.400 -0.063 0.000 2.398 14 D HA 0.096 4.753 4.640 0.027 0.000 0.210 14 D C 0.019 176.280 176.300 -0.065 0.000 1.094 14 D CA 0.030 53.996 54.000 -0.055 0.000 0.839 14 D CB 0.326 41.097 40.800 -0.048 0.000 0.963 14 D HN 0.318 nan 8.370 nan 0.000 0.506 15 R N 0.076 120.520 120.500 -0.093 0.000 2.649 15 R HA 0.521 4.877 4.340 0.027 0.000 0.270 15 R C -0.392 175.836 176.300 -0.121 0.000 1.105 15 R CA -0.363 55.666 56.100 -0.119 0.000 1.193 15 R CB 1.499 31.683 30.300 -0.193 0.000 1.120 15 R HN -0.160 nan 8.270 nan 0.000 0.561 16 V N -0.118 119.729 119.914 -0.111 0.000 2.932 16 V HA 0.483 4.620 4.120 0.027 0.000 0.307 16 V C -1.058 175.010 176.094 -0.044 0.000 1.147 16 V CA -0.536 61.724 62.300 -0.066 0.000 0.951 16 V CB 2.109 33.923 31.823 -0.015 0.000 1.031 16 V HN 0.874 nan 8.190 nan 0.000 0.426 17 A N 6.107 128.939 122.820 0.019 0.000 3.135 17 A HA 0.708 5.045 4.320 0.027 0.000 0.253 17 A C -0.340 177.423 177.584 0.298 0.000 1.638 17 A CA 0.154 52.291 52.037 0.166 0.000 1.295 17 A CB -0.896 18.248 19.000 0.240 0.000 1.106 17 A HN 1.063 nan 8.150 nan 0.000 0.648 18 I N -0.829 119.865 120.570 0.207 0.000 2.890 18 I HA 0.500 4.687 4.170 0.027 0.000 0.301 18 I C -0.832 175.364 176.117 0.131 0.000 1.579 18 I CA 0.315 61.745 61.300 0.217 0.000 0.959 18 I CB 2.105 40.206 38.000 0.168 0.000 1.368 18 I HN 0.331 nan 8.210 nan 0.000 0.536 19 S N 3.621 119.392 115.700 0.118 0.000 2.565 19 S HA 0.665 5.152 4.470 0.027 0.000 0.269 19 S C -2.761 171.877 174.600 0.064 0.000 1.153 19 S CA -1.023 57.223 58.200 0.076 0.000 0.835 19 S CB 1.893 65.134 63.200 0.068 0.000 1.122 19 S HN 0.381 nan 8.310 nan 0.000 0.462 20 P HA -0.155 nan 4.420 nan 0.000 0.215 20 P C 1.460 178.782 177.300 0.038 0.000 1.157 20 P CA 1.701 64.821 63.100 0.034 0.000 0.874 20 P CB 0.062 31.776 31.700 0.025 0.000 0.790 21 E N -0.274 119.951 120.200 0.040 0.000 2.085 21 E HA -0.156 4.210 4.350 0.027 0.000 0.194 21 E C 1.686 178.318 176.600 0.055 0.000 0.994 21 E CA 1.316 57.741 56.400 0.041 0.000 0.801 21 E CB -0.441 29.281 29.700 0.036 0.000 0.743 21 E HN -0.024 nan 8.360 nan 0.000 0.453 22 V N 0.576 120.536 119.914 0.078 0.000 2.453 22 V HA -0.194 3.942 4.120 0.027 0.000 0.247 22 V C 2.453 178.593 176.094 0.076 0.000 1.048 22 V CA 1.205 63.571 62.300 0.111 0.000 1.049 22 V CB -0.036 31.903 31.823 0.193 0.000 0.672 22 V HN 0.215 nan 8.190 nan 0.000 0.457 23 V N 0.055 119.999 119.914 0.051 0.000 2.282 23 V HA -0.354 3.782 4.120 0.027 0.000 0.249 23 V C 2.480 178.584 176.094 0.018 0.000 1.057 23 V CA 2.281 64.588 62.300 0.011 0.000 1.032 23 V CB -0.765 31.065 31.823 0.012 0.000 0.645 23 V HN 0.540 nan 8.190 nan 0.000 0.447 24 K N -0.263 120.155 120.400 0.029 0.000 2.044 24 K HA -0.218 4.118 4.320 0.027 0.000 0.210 24 K C 2.307 178.931 176.600 0.039 0.000 1.049 24 K CA 1.456 57.762 56.287 0.031 0.000 0.927 24 K CB -0.257 32.260 32.500 0.029 0.000 0.713 24 K HN 0.336 nan 8.250 nan 0.000 0.443 25 K N 0.992 121.421 120.400 0.048 0.000 2.026 25 K HA -0.109 4.227 4.320 0.027 0.000 0.208 25 K C 2.236 178.881 176.600 0.075 0.000 1.048 25 K CA 1.179 57.502 56.287 0.060 0.000 0.929 25 K CB -0.476 32.065 32.500 0.069 0.000 0.713 25 K HN 0.179 nan 8.250 nan 0.000 0.439 26 L N 0.702 121.953 121.223 0.047 0.000 2.012 26 L HA -0.186 4.170 4.340 0.027 0.000 0.210 26 L C 2.490 179.456 176.870 0.160 0.000 1.073 26 L CA 0.903 55.764 54.840 0.034 0.000 0.748 26 L CB -0.580 41.362 42.059 -0.196 0.000 0.891 26 L HN -0.101 nan 8.230 nan 0.000 0.431 27 V N 0.124 120.090 119.914 0.087 0.000 2.407 27 V HA -0.209 3.927 4.120 0.027 0.000 0.248 27 V C 2.542 178.682 176.094 0.076 0.000 1.055 27 V CA 1.945 64.295 62.300 0.084 0.000 1.049 27 V CB -1.151 30.699 31.823 0.045 0.000 0.662 27 V HN 0.593 nan 8.190 nan 0.000 0.455 28 G N -0.605 108.236 108.800 0.068 0.000 2.498 28 G HA2 -0.150 3.826 3.960 0.027 0.000 0.219 28 G HA3 -0.150 3.826 3.960 0.027 0.000 0.219 28 G C 1.349 176.285 174.900 0.060 0.000 1.119 28 G CA 0.424 45.556 45.100 0.052 0.000 0.766 28 G HN 0.524 nan 8.290 nan 0.000 0.552 29 L N -0.096 121.193 121.223 0.111 0.000 2.607 29 L HA 0.339 4.696 4.340 0.027 0.000 0.228 29 L C 1.820 178.693 176.870 0.006 0.000 1.123 29 L CA 0.488 55.392 54.840 0.108 0.000 0.890 29 L CB 0.390 42.598 42.059 0.248 0.000 1.103 29 L HN 0.290 nan 8.230 nan 0.000 0.468 30 G N -0.739 108.062 108.800 0.000 0.000 2.141 30 G HA2 -0.271 3.705 3.960 0.027 0.000 0.231 30 G HA3 -0.271 3.705 3.960 0.027 0.000 0.231 30 G C 0.035 174.837 174.900 -0.163 0.000 0.984 30 G CA -0.564 44.477 45.100 -0.100 0.000 0.660 30 G HN 0.131 nan 8.290 nan 0.000 0.525 31 F N 1.032 120.956 119.950 -0.044 0.000 2.377 31 F HA 0.552 5.097 4.527 0.030 0.000 0.328 31 F C 0.980 176.745 175.800 -0.058 0.000 1.094 31 F CA -0.535 57.428 58.000 -0.062 0.000 1.093 31 F CB 0.988 39.928 39.000 -0.100 0.000 1.214 31 F HN 0.017 nan 8.300 nan 0.000 0.518 32 E N 1.536 121.829 120.200 0.155 0.000 2.167 32 E HA 0.378 4.745 4.350 0.027 0.000 0.284 32 E C -1.190 175.447 176.600 0.061 0.000 1.016 32 E CA -0.506 55.938 56.400 0.075 0.000 0.817 32 E CB 1.558 31.281 29.700 0.039 0.000 1.080 32 E HN 0.229 nan 8.360 nan 0.000 0.397 33 V N 5.605 125.528 119.914 0.014 0.000 2.370 33 V HA 0.383 4.520 4.120 0.027 0.000 0.283 33 V C -0.116 175.957 176.094 -0.034 0.000 1.023 33 V CA -0.562 61.710 62.300 -0.048 0.000 0.857 33 V CB 0.917 32.697 31.823 -0.072 0.000 0.985 33 V HN 0.551 nan 8.190 nan 0.000 0.443 34 I N 5.309 125.852 120.570 -0.045 0.000 2.465 34 I HA 0.629 4.815 4.170 0.027 0.000 0.291 34 I C -0.514 175.588 176.117 -0.024 0.000 1.014 34 I CA -0.730 60.556 61.300 -0.024 0.000 1.093 34 I CB 2.129 40.121 38.000 -0.014 0.000 1.267 34 I HN 0.469 nan 8.210 nan 0.000 0.431 35 V N 5.643 125.551 119.914 -0.010 0.000 2.656 35 V HA 0.479 4.616 4.120 0.027 0.000 0.307 35 V C -0.300 175.797 176.094 0.004 0.000 1.051 35 V CA -0.430 61.870 62.300 0.000 0.000 0.893 35 V CB 1.900 33.728 31.823 0.008 0.000 0.999 35 V HN 0.878 nan 8.190 nan 0.000 0.426 36 E N 3.773 123.978 120.200 0.008 0.000 2.413 36 E HA 0.171 4.537 4.350 0.027 0.000 0.263 36 E C -0.140 176.463 176.600 0.006 0.000 1.015 36 E CA -0.343 56.061 56.400 0.007 0.000 0.916 36 E CB 0.803 30.508 29.700 0.009 0.000 0.947 36 E HN 0.903 nan 8.360 nan 0.000 0.440 37 Q N 2.924 122.726 119.800 0.004 0.000 2.330 37 Q HA 0.244 4.601 4.340 0.027 0.000 0.279 37 Q C 0.843 176.844 176.000 0.002 0.000 1.024 37 Q CA 0.431 56.235 55.803 0.003 0.000 0.900 37 Q CB 0.874 29.613 28.738 0.002 0.000 1.221 37 Q HN 0.780 nan 8.270 nan 0.000 0.396 38 G N 1.423 110.224 108.800 0.001 0.000 2.189 38 G HA2 -0.348 3.628 3.960 0.027 0.000 0.267 38 G HA3 -0.348 3.628 3.960 0.027 0.000 0.267 38 G C 0.898 175.796 174.900 -0.002 0.000 0.975 38 G CA 0.466 45.566 45.100 -0.001 0.000 0.644 38 G HN 1.354 nan 8.290 nan 0.000 0.537 39 A N 0.029 122.850 122.820 0.001 0.000 1.978 39 A HA 0.314 4.651 4.320 0.027 0.000 0.220 39 A C 2.461 180.044 177.584 -0.003 0.000 1.170 39 A CA 2.298 54.335 52.037 0.001 0.000 0.636 39 A CB -0.502 18.503 19.000 0.009 0.000 0.810 39 A HN 1.668 nan 8.150 nan 0.000 0.448 40 G N -1.325 107.476 108.800 0.001 0.000 3.371 40 G HA2 0.320 4.296 3.960 0.027 0.000 0.248 40 G HA3 0.320 4.296 3.960 0.027 0.000 0.248 40 G C 0.986 175.883 174.900 -0.005 0.000 1.161 40 G CA 0.576 45.676 45.100 -0.001 0.000 0.796 40 G HN 0.203 nan 8.290 nan 0.000 0.539 41 V N 1.442 121.352 119.914 -0.008 0.000 2.295 41 V HA -0.115 4.021 4.120 0.027 0.000 0.246 41 V C 3.066 179.152 176.094 -0.013 0.000 1.049 41 V CA 2.399 64.694 62.300 -0.009 0.000 1.024 41 V CB -0.733 31.085 31.823 -0.009 0.000 0.648 41 V HN 0.407 nan 8.190 nan 0.000 0.447 42 G N -0.719 108.070 108.800 -0.019 0.000 2.462 42 G HA2 -0.132 3.844 3.960 0.027 0.000 0.220 42 G HA3 -0.132 3.844 3.960 0.027 0.000 0.220 42 G C 1.306 176.192 174.900 -0.024 0.000 1.121 42 G CA 0.916 46.001 45.100 -0.025 0.000 0.758 42 G HN 0.665 nan 8.290 nan 0.000 0.559 43 A N -0.589 122.219 122.820 -0.020 0.000 2.423 43 A HA 0.552 4.888 4.320 0.027 0.000 0.246 43 A C 1.389 178.968 177.584 -0.009 0.000 1.278 43 A CA 0.952 52.980 52.037 -0.016 0.000 0.903 43 A CB 0.038 19.030 19.000 -0.014 0.000 0.997 43 A HN 0.620 nan 8.150 nan 0.000 0.510 44 S N -1.144 114.551 115.700 -0.009 0.000 3.698 44 S HA -0.155 4.332 4.470 0.027 0.000 0.338 44 S C -0.082 174.517 174.600 -0.001 0.000 1.089 44 S CA 1.071 59.268 58.200 -0.006 0.000 0.991 44 S CB -1.958 61.238 63.200 -0.007 0.000 0.909 44 S HN 0.595 nan 8.310 nan 0.000 0.485 45 I N 2.345 122.916 120.570 0.001 0.000 2.405 45 I HA 0.248 4.434 4.170 0.027 0.000 0.280 45 I C 0.886 177.006 176.117 0.006 0.000 1.027 45 I CA -0.354 60.950 61.300 0.007 0.000 1.161 45 I CB 1.441 39.449 38.000 0.013 0.000 1.300 45 I HN 0.297 nan 8.210 nan 0.000 0.463 46 T N 0.024 114.581 114.554 0.005 0.000 2.828 46 T HA 0.143 4.510 4.350 0.027 0.000 0.290 46 T C 0.836 175.540 174.700 0.006 0.000 1.019 46 T CA -0.558 61.544 62.100 0.004 0.000 1.031 46 T CB 1.294 70.164 68.868 0.003 0.000 1.001 46 T HN 0.403 nan 8.240 nan 0.000 0.531 47 D N 0.683 121.086 120.400 0.005 0.000 2.117 47 D HA -0.090 4.567 4.640 0.027 0.000 0.197 47 D C 1.716 178.019 176.300 0.005 0.000 0.987 47 D CA 1.159 55.162 54.000 0.005 0.000 0.829 47 D CB -0.299 40.503 40.800 0.004 0.000 0.961 47 D HN 0.619 nan 8.370 nan 0.000 0.460 48 D N 0.597 120.999 120.400 0.005 0.000 2.123 48 D HA -0.129 4.527 4.640 0.027 0.000 0.196 48 D C 2.030 178.333 176.300 0.006 0.000 0.992 48 D CA 1.361 55.363 54.000 0.005 0.000 0.833 48 D CB -0.282 40.520 40.800 0.004 0.000 0.954 48 D HN 0.163 nan 8.370 nan 0.000 0.455 49 A N 0.628 123.452 122.820 0.007 0.000 1.902 49 A HA -0.126 4.211 4.320 0.027 0.000 0.217 49 A C 2.432 180.023 177.584 0.011 0.000 1.181 49 A CA 0.958 53.000 52.037 0.009 0.000 0.623 49 A CB -0.739 18.266 19.000 0.009 0.000 0.818 49 A HN 0.205 nan 8.150 nan 0.000 0.443 50 L N -0.990 120.239 121.223 0.011 0.000 2.056 50 L HA -0.127 4.230 4.340 0.027 0.000 0.207 50 L C 2.772 179.647 176.870 0.009 0.000 1.078 50 L CA 1.645 56.492 54.840 0.012 0.000 0.749 50 L CB -0.838 41.229 42.059 0.012 0.000 0.901 50 L HN 0.318 nan 8.230 nan 0.000 0.433 51 T N -0.001 114.557 114.554 0.007 0.000 2.746 51 T HA -0.164 4.202 4.350 0.027 0.000 0.267 51 T C 2.004 176.708 174.700 0.007 0.000 1.039 51 T CA 1.328 63.432 62.100 0.006 0.000 1.142 51 T CB -0.250 68.621 68.868 0.005 0.000 0.866 51 T HN 0.431 nan 8.240 nan 0.000 0.444 52 A N 1.213 124.037 122.820 0.007 0.000 2.024 52 A HA 0.169 4.505 4.320 0.027 0.000 0.220 52 A C 2.452 180.042 177.584 0.009 0.000 1.164 52 A CA 1.640 53.682 52.037 0.008 0.000 0.643 52 A CB -0.760 18.244 19.000 0.007 0.000 0.806 52 A HN 0.511 nan 8.150 nan 0.000 0.451 53 A N -2.183 120.643 122.820 0.011 0.000 2.169 53 A HA 0.407 4.744 4.320 0.027 0.000 0.212 53 A C 1.741 179.332 177.584 0.012 0.000 1.153 53 A CA 1.361 53.406 52.037 0.013 0.000 0.756 53 A CB -0.545 18.465 19.000 0.017 0.000 0.813 53 A HN 1.777 nan 8.150 nan 0.000 0.471 54 G N -2.705 106.101 108.800 0.010 0.000 2.205 54 G HA2 0.220 4.197 3.960 0.027 0.000 0.180 54 G HA3 0.220 4.197 3.960 0.027 0.000 0.180 54 G C 0.334 175.239 174.900 0.007 0.000 1.004 54 G CA 0.107 45.213 45.100 0.010 0.000 0.670 54 G HN 1.366 nan 8.290 nan 0.000 0.496 55 A N 0.113 122.936 122.820 0.004 0.000 2.271 55 A HA 0.870 5.207 4.320 0.027 0.000 0.288 55 A C 0.685 178.269 177.584 0.000 0.000 1.094 55 A CA 0.785 52.821 52.037 -0.002 0.000 0.828 55 A CB 0.559 19.555 19.000 -0.006 0.000 1.091 55 A HN 1.038 nan 8.150 nan 0.000 0.493 56 T N 0.349 114.902 114.554 -0.002 0.000 2.943 56 T HA 0.615 4.981 4.350 0.027 0.000 0.284 56 T C -0.252 174.448 174.700 -0.001 0.000 1.015 56 T CA -0.517 61.583 62.100 -0.000 0.000 1.042 56 T CB 0.937 69.806 68.868 0.000 0.000 1.055 56 T HN 0.334 nan 8.240 nan 0.000 0.500 57 I N 1.638 122.208 120.570 0.001 0.000 2.378 57 I HA 0.548 4.734 4.170 0.027 0.000 0.291 57 I C 0.351 176.469 176.117 0.002 0.000 0.992 57 I CA -1.117 60.184 61.300 0.001 0.000 1.154 57 I CB 0.829 38.831 38.000 0.002 0.000 1.315 57 I HN 0.872 nan 8.210 nan 0.000 0.448 58 A N 4.189 127.010 122.820 0.002 0.000 2.306 58 A HA 0.502 4.838 4.320 0.027 0.000 0.314 58 A C 1.045 178.631 177.584 0.003 0.000 1.164 58 A CA -0.125 51.914 52.037 0.003 0.000 0.822 58 A CB 0.833 19.835 19.000 0.003 0.000 1.130 58 A HN 0.819 nan 8.150 nan 0.000 0.496 59 S N 1.234 116.936 115.700 0.003 0.000 2.402 59 S HA 0.002 4.488 4.470 0.027 0.000 0.229 59 S C 0.904 175.506 174.600 0.003 0.000 1.021 59 S CA 1.407 59.608 58.200 0.003 0.000 0.974 59 S CB -0.620 62.582 63.200 0.002 0.000 0.800 59 S HN 1.453 nan 8.310 nan 0.000 0.484 60 T N -3.361 111.196 114.554 0.004 0.000 2.887 60 T HA 0.837 5.203 4.350 0.027 0.000 0.292 60 T C 0.984 175.688 174.700 0.006 0.000 1.087 60 T CA -0.416 61.687 62.100 0.004 0.000 1.009 60 T CB 1.342 70.213 68.868 0.004 0.000 1.203 60 T HN 0.145 nan 8.240 nan 0.000 0.518 61 A N 0.649 123.473 122.820 0.007 0.000 1.898 61 A HA 0.315 4.651 4.320 0.027 0.000 0.216 61 A C 2.546 180.136 177.584 0.011 0.000 1.181 61 A CA 1.788 53.831 52.037 0.010 0.000 0.620 61 A CB -1.512 17.494 19.000 0.010 0.000 0.819 61 A HN 1.302 nan 8.150 nan 0.000 0.442 62 A N -0.650 122.176 122.820 0.010 0.000 1.902 62 A HA -0.247 4.090 4.320 0.027 0.000 0.217 62 A C 2.223 179.813 177.584 0.010 0.000 1.181 62 A CA 1.886 53.929 52.037 0.010 0.000 0.623 62 A CB -0.641 18.364 19.000 0.008 0.000 0.818 62 A HN 0.669 nan 8.150 nan 0.000 0.443 63 Q N -0.595 119.210 119.800 0.008 0.000 2.124 63 Q HA -0.107 4.249 4.340 0.027 0.000 0.202 63 Q C 2.134 178.138 176.000 0.007 0.000 0.977 63 Q CA 1.501 57.309 55.803 0.007 0.000 0.850 63 Q CB -0.331 28.410 28.738 0.005 0.000 0.901 63 Q HN 0.604 nan 8.270 nan 0.000 0.429 64 A N 0.302 123.126 122.820 0.008 0.000 1.873 64 A HA -0.136 4.200 4.320 0.027 0.000 0.215 64 A C 1.809 179.399 177.584 0.010 0.000 1.186 64 A CA 1.144 53.186 52.037 0.007 0.000 0.616 64 A CB -0.334 18.671 19.000 0.008 0.000 0.823 64 A HN 0.404 nan 8.150 nan 0.000 0.442 65 L N 0.518 121.750 121.223 0.015 0.000 2.307 65 L HA -0.019 4.337 4.340 0.027 0.000 0.211 65 L C 2.771 179.653 176.870 0.019 0.000 1.099 65 L CA 1.705 56.557 54.840 0.020 0.000 0.816 65 L CB -0.764 41.310 42.059 0.026 0.000 0.952 65 L HN 0.574 nan 8.230 nan 0.000 0.455 66 S N -0.049 115.660 115.700 0.016 0.000 2.381 66 S HA -0.324 4.163 4.470 0.027 0.000 0.230 66 S C 1.602 176.212 174.600 0.016 0.000 1.052 66 S CA 1.639 59.849 58.200 0.015 0.000 1.068 66 S CB -0.566 62.641 63.200 0.012 0.000 0.918 66 S HN 0.635 nan 8.310 nan 0.000 0.448 67 Q N 1.045 120.854 119.800 0.015 0.000 2.220 67 Q HA 0.538 4.894 4.340 0.027 0.000 0.205 67 Q C 0.199 176.212 176.000 0.022 0.000 0.865 67 Q CA 0.055 55.868 55.803 0.017 0.000 0.960 67 Q CB 0.521 29.266 28.738 0.013 0.000 1.097 67 Q HN 0.688 nan 8.270 nan 0.000 0.493 68 A N 1.143 123.978 122.820 0.024 0.000 2.454 68 A HA 0.047 4.384 4.320 0.027 0.000 0.260 68 A C 0.343 177.954 177.584 0.044 0.000 1.106 68 A CA -0.275 51.779 52.037 0.028 0.000 0.780 68 A CB 0.332 19.343 19.000 0.017 0.000 1.044 68 A HN 0.150 nan 8.150 nan 0.000 0.498 69 D N 1.193 121.628 120.400 0.058 0.000 2.194 69 D HA 0.026 4.682 4.640 0.027 0.000 0.204 69 D C 0.111 176.470 176.300 0.099 0.000 0.964 69 D CA 1.330 55.376 54.000 0.077 0.000 0.846 69 D CB 0.232 41.084 40.800 0.088 0.000 0.962 69 D HN 0.273 nan 8.370 nan 0.000 0.490 70 V N 1.446 121.410 119.914 0.083 0.000 2.588 70 V HA 0.315 4.452 4.120 0.027 0.000 0.304 70 V C -0.193 175.907 176.094 0.009 0.000 1.042 70 V CA -0.751 61.590 62.300 0.069 0.000 0.877 70 V CB 2.757 34.586 31.823 0.009 0.000 0.996 70 V HN -0.250 nan 8.190 nan 0.000 0.425 71 V N 3.452 123.431 119.914 0.108 0.000 2.487 71 V HA 0.534 4.671 4.120 0.027 0.000 0.298 71 V C -1.228 175.066 176.094 0.332 0.000 1.028 71 V CA -0.618 61.760 62.300 0.130 0.000 0.860 71 V CB 2.044 33.941 31.823 0.124 0.000 0.991 71 V HN 0.823 nan 8.190 nan 0.000 0.427 72 W N 4.910 126.247 121.300 0.062 0.000 2.529 72 W HA 0.783 5.464 4.660 0.035 0.000 0.321 72 W C 0.057 176.627 176.519 0.086 0.000 1.047 72 W CA -1.260 56.139 57.345 0.090 0.000 1.216 72 W CB 1.726 31.232 29.460 0.077 0.000 1.357 72 W HN 0.646 nan 8.180 nan 0.000 0.489 73 K N -0.019 120.566 120.400 0.307 0.000 2.533 73 K HA 0.672 5.008 4.320 0.027 0.000 0.284 73 K C -0.802 175.864 176.600 0.109 0.000 1.025 73 K CA -0.737 55.647 56.287 0.163 0.000 0.900 73 K CB 1.485 34.051 32.500 0.109 0.000 1.519 73 K HN 0.072 nan 8.250 nan 0.000 0.432 74 V N 0.066 119.925 119.914 -0.091 0.000 2.339 74 V HA -0.021 4.115 4.120 0.027 0.000 0.234 74 V C 0.847 176.893 176.094 -0.079 0.000 1.053 74 V CA 0.807 62.891 62.300 -0.361 0.000 1.042 74 V CB -0.438 31.032 31.823 -0.588 0.000 0.678 74 V HN 0.651 nan 8.190 nan 0.000 0.475 75 Q N 0.677 120.428 119.800 -0.082 0.000 2.212 75 Q HA 0.355 4.711 4.340 0.027 0.000 0.238 75 Q C -0.017 175.988 176.000 0.008 0.000 0.955 75 Q CA -0.695 55.079 55.803 -0.048 0.000 0.906 75 Q CB 0.895 29.575 28.738 -0.097 0.000 1.215 75 Q HN 0.544 nan 8.270 nan 0.000 0.478 76 R N 0.807 121.314 120.500 0.011 0.000 2.640 76 R HA 0.151 4.508 4.340 0.027 0.000 0.270 76 R C -2.322 173.989 176.300 0.017 0.000 1.024 76 R CA -1.116 55.003 56.100 0.032 0.000 1.085 76 R CB -0.533 29.782 30.300 0.025 0.000 0.963 76 R HN 0.235 nan 8.270 nan 0.000 0.426 80 A N 0.310 123.132 122.820 0.002 0.000 1.908 80 A HA -0.028 4.308 4.320 0.027 0.000 0.218 80 A C 1.943 179.527 177.584 0.000 0.000 1.181 80 A CA 2.123 54.161 52.037 0.002 0.000 0.627 80 A CB -1.191 17.810 19.000 0.002 0.000 0.818 80 A HN 0.884 nan 8.150 nan 0.000 0.445 81 E N -0.384 119.816 120.200 -0.000 0.000 2.333 81 E HA -0.164 4.202 4.350 0.027 0.000 0.198 81 E C 1.255 177.854 176.600 -0.003 0.000 1.007 81 E CA 1.076 57.476 56.400 -0.001 0.000 0.845 81 E CB -0.082 29.617 29.700 -0.002 0.000 0.766 81 E HN 0.749 nan 8.360 nan 0.000 0.507 82 E N -1.114 119.084 120.200 -0.003 0.000 2.474 82 E HA 0.094 4.460 4.350 0.027 0.000 0.195 82 E C 1.050 177.648 176.600 -0.004 0.000 1.039 82 E CA 0.290 56.688 56.400 -0.005 0.000 0.881 82 E CB 0.965 30.661 29.700 -0.006 0.000 0.970 82 E HN 0.331 nan 8.360 nan 0.000 0.486 83 G N 1.132 109.931 108.800 -0.003 0.000 2.284 83 G HA2 -0.200 3.776 3.960 0.027 0.000 0.216 83 G HA3 -0.200 3.776 3.960 0.027 0.000 0.216 83 G C 0.510 175.409 174.900 -0.001 0.000 1.009 83 G CA 0.108 45.207 45.100 -0.002 0.000 0.625 83 G HN 0.199 nan 8.290 nan 0.000 0.501 84 T N 1.490 116.044 114.554 -0.001 0.000 2.965 84 T HA 0.448 4.815 4.350 0.027 0.000 0.306 84 T C -1.516 173.185 174.700 0.002 0.000 0.991 84 T CA -0.415 61.685 62.100 0.001 0.000 1.001 84 T CB 1.879 70.746 68.868 -0.000 0.000 0.984 84 T HN 0.180 nan 8.240 nan 0.000 0.446 85 D N 2.767 123.169 120.400 0.004 0.000 2.416 85 D HA 0.094 4.750 4.640 0.027 0.000 0.240 85 D C 1.027 177.333 176.300 0.009 0.000 1.250 85 D CA 0.068 54.072 54.000 0.006 0.000 0.967 85 D CB 0.672 41.476 40.800 0.006 0.000 1.059 85 D HN 0.551 nan 8.370 nan 0.000 0.512 86 E N 1.584 121.790 120.200 0.010 0.000 2.170 86 E HA -0.099 4.267 4.350 0.027 0.000 0.191 86 E C 2.000 178.612 176.600 0.020 0.000 0.981 86 E CA 0.426 56.835 56.400 0.015 0.000 0.830 86 E CB 0.425 30.134 29.700 0.015 0.000 0.775 86 E HN 0.448 nan 8.360 nan 0.000 0.470 87 V N -0.119 119.806 119.914 0.019 0.000 2.626 87 V HA -0.075 4.061 4.120 0.027 0.000 0.252 87 V C 2.142 178.248 176.094 0.020 0.000 1.067 87 V CA 1.727 64.040 62.300 0.022 0.000 1.081 87 V CB -0.273 31.562 31.823 0.020 0.000 0.686 87 V HN 0.180 nan 8.190 nan 0.000 0.468 88 A N 0.294 123.124 122.820 0.016 0.000 2.019 88 A HA -0.046 4.290 4.320 0.027 0.000 0.219 88 A C 1.999 179.592 177.584 0.016 0.000 1.164 88 A CA 1.988 54.034 52.037 0.014 0.000 0.644 88 A CB -0.603 18.404 19.000 0.011 0.000 0.805 88 A HN 0.548 nan 8.150 nan 0.000 0.449 89 L N -0.379 120.855 121.223 0.018 0.000 2.395 89 L HA 0.165 4.522 4.340 0.027 0.000 0.218 89 L C 0.792 177.676 176.870 0.024 0.000 1.130 89 L CA 0.576 55.427 54.840 0.019 0.000 0.826 89 L CB -0.742 41.328 42.059 0.019 0.000 0.941 89 L HN 0.311 nan 8.230 nan 0.000 0.451 90 I N 0.576 121.163 120.570 0.028 0.000 2.452 90 I HA -0.000 4.186 4.170 0.027 0.000 0.287 90 I C 0.961 177.096 176.117 0.031 0.000 1.079 90 I CA -0.205 61.116 61.300 0.035 0.000 1.387 90 I CB 0.335 38.361 38.000 0.043 0.000 1.404 90 I HN 0.056 nan 8.210 nan 0.000 0.522 91 K N 6.939 127.358 120.400 0.032 0.000 2.524 91 K HA -0.003 4.334 4.320 0.027 0.000 0.279 91 K C -0.089 176.529 176.600 0.029 0.000 0.993 91 K CA -0.119 56.185 56.287 0.028 0.000 1.030 91 K CB 0.481 32.999 32.500 0.029 0.000 0.891 91 K HN 0.500 nan 8.250 nan 0.000 0.488 92 E N 2.116 122.330 120.200 0.024 0.000 2.452 92 E HA -0.007 4.359 4.350 0.027 0.000 0.261 92 E C 0.845 177.460 176.600 0.026 0.000 0.987 92 E CA 0.672 57.086 56.400 0.022 0.000 0.926 92 E CB 0.321 30.031 29.700 0.017 0.000 0.934 92 E HN 0.932 nan 8.360 nan 0.000 0.452 93 G N 1.718 110.534 108.800 0.027 0.000 2.184 93 G HA2 -0.334 3.642 3.960 0.027 0.000 0.264 93 G HA3 -0.334 3.642 3.960 0.027 0.000 0.264 93 G C 0.444 175.372 174.900 0.046 0.000 0.975 93 G CA 0.143 45.262 45.100 0.032 0.000 0.642 93 G HN 0.809 nan 8.290 nan 0.000 0.536 94 A N -0.880 121.971 122.820 0.052 0.000 2.310 94 A HA 0.733 5.070 4.320 0.027 0.000 0.260 94 A C 0.478 178.119 177.584 0.095 0.000 1.112 94 A CA 0.470 52.550 52.037 0.072 0.000 0.804 94 A CB 0.916 19.958 19.000 0.069 0.000 1.081 94 A HN 1.155 nan 8.150 nan 0.000 0.499 95 V N 0.940 120.936 119.914 0.136 0.000 2.417 95 V HA 0.464 4.600 4.120 0.027 0.000 0.291 95 V C -0.116 176.114 176.094 0.226 0.000 1.024 95 V CA -0.301 62.119 62.300 0.200 0.000 0.861 95 V CB 0.892 32.882 31.823 0.280 0.000 0.985 95 V HN 0.833 nan 8.190 nan 0.000 0.436 99 H N 1.660 120.846 119.070 0.192 0.000 3.067 99 H HA 0.372 4.942 4.556 0.023 0.000 0.265 99 H C 0.584 175.946 175.328 0.057 0.000 1.234 99 H CA -0.021 56.097 56.048 0.118 0.000 1.452 99 H CB 0.553 30.419 29.762 0.173 0.000 1.527 99 H HN 0.706 nan 8.280 nan 0.000 0.486 100 L N 3.458 124.841 121.223 0.268 0.000 2.341 100 L HA 0.048 4.404 4.340 0.027 0.000 0.214 100 L C 1.373 178.332 176.870 0.148 0.000 1.115 100 L CA 0.889 55.822 54.840 0.156 0.000 0.820 100 L CB -0.018 42.080 42.059 0.065 0.000 0.944 100 L HN 0.956 nan 8.230 nan 0.000 0.452 101 G N -0.107 108.848 108.800 0.259 0.000 2.305 101 G HA2 -0.370 3.607 3.960 0.027 0.000 0.287 101 G HA3 -0.370 3.607 3.960 0.027 0.000 0.287 101 G C 1.111 176.036 174.900 0.041 0.000 1.036 101 G CA 0.598 45.785 45.100 0.145 0.000 0.887 101 G HN 0.512 nan 8.290 nan 0.000 0.505 102 A N -0.479 122.345 122.820 0.006 0.000 1.892 102 A HA 0.033 4.369 4.320 0.027 0.000 0.218 102 A C 2.348 179.878 177.584 -0.090 0.000 1.188 102 A CA 1.729 53.733 52.037 -0.055 0.000 0.631 102 A CB -0.253 18.685 19.000 -0.104 0.000 0.822 102 A HN 0.916 nan 8.150 nan 0.000 0.447 103 L N -1.175 119.982 121.223 -0.110 0.000 2.622 103 L HA -0.006 4.350 4.340 0.027 0.000 0.233 103 L C 1.652 178.489 176.870 -0.054 0.000 1.156 103 L CA 1.116 55.889 54.840 -0.111 0.000 0.866 103 L CB -0.229 41.758 42.059 -0.120 0.000 0.980 103 L HN 0.365 nan 8.230 nan 0.000 0.448 104 T N -1.310 113.224 114.554 -0.034 0.000 3.144 104 T HA 0.194 4.561 4.350 0.027 0.000 0.290 104 T C 0.330 175.021 174.700 -0.015 0.000 0.966 104 T CA -0.136 61.953 62.100 -0.019 0.000 0.907 104 T CB 0.150 69.012 68.868 -0.010 0.000 1.152 104 T HN 0.154 nan 8.240 nan 0.000 0.532 105 N N 1.792 120.481 118.700 -0.017 0.000 2.727 105 N HA 0.243 4.999 4.740 0.027 0.000 0.252 105 N C 0.490 175.992 175.510 -0.013 0.000 1.283 105 N CA -0.429 52.614 53.050 -0.012 0.000 0.782 105 N CB 1.269 39.751 38.487 -0.007 0.000 1.199 105 N HN -0.075 nan 8.380 nan 0.000 0.520 106 R N 1.111 121.604 120.500 -0.012 0.000 2.080 106 R HA -0.054 4.303 4.340 0.027 0.000 0.236 106 R C -0.606 175.690 176.300 -0.006 0.000 1.137 106 R CA 1.271 57.365 56.100 -0.010 0.000 0.943 106 R CB -1.677 28.619 30.300 -0.007 0.000 0.846 106 R HN 0.379 nan 8.270 nan 0.000 0.431 107 P HA -0.163 nan 4.420 nan 0.000 0.216 107 P C 1.744 179.043 177.300 -0.001 0.000 1.157 107 P CA 1.021 64.119 63.100 -0.002 0.000 0.880 107 P CB -0.163 31.535 31.700 -0.003 0.000 0.791 108 V N -0.423 119.490 119.914 -0.001 0.000 2.343 108 V HA -0.190 3.947 4.120 0.027 0.000 0.247 108 V C 2.273 178.368 176.094 0.002 0.000 1.051 108 V CA 1.784 64.086 62.300 0.003 0.000 1.036 108 V CB -0.881 30.946 31.823 0.006 0.000 0.654 108 V HN -0.104 nan 8.190 nan 0.000 0.451 109 V N 0.159 120.071 119.914 -0.004 0.000 2.343 109 V HA -0.267 3.869 4.120 0.027 0.000 0.247 109 V C 2.452 178.544 176.094 -0.004 0.000 1.051 109 V CA 2.450 64.746 62.300 -0.007 0.000 1.036 109 V CB -0.735 31.079 31.823 -0.014 0.000 0.654 109 V HN 0.742 nan 8.190 nan 0.000 0.451 110 E N 0.426 120.625 120.200 -0.002 0.000 2.077 110 E HA -0.223 4.144 4.350 0.027 0.000 0.193 110 E C 2.247 178.848 176.600 0.002 0.000 0.989 110 E CA 1.379 57.779 56.400 0.000 0.000 0.800 110 E CB -0.223 29.477 29.700 0.000 0.000 0.746 110 E HN 0.550 nan 8.360 nan 0.000 0.452 111 A N 1.062 123.884 122.820 0.003 0.000 1.902 111 A HA -0.152 4.184 4.320 0.027 0.000 0.217 111 A C 2.214 179.802 177.584 0.007 0.000 1.181 111 A CA 1.185 53.225 52.037 0.005 0.000 0.623 111 A CB -0.664 18.340 19.000 0.006 0.000 0.818 111 A HN 0.311 nan 8.150 nan 0.000 0.443 112 L N -0.806 120.421 121.223 0.006 0.000 2.017 112 L HA -0.167 4.189 4.340 0.027 0.000 0.208 112 L C 2.846 179.717 176.870 0.003 0.000 1.073 112 L CA 1.839 56.683 54.840 0.007 0.000 0.745 112 L CB -0.912 41.149 42.059 0.005 0.000 0.894 112 L HN 0.353 nan 8.230 nan 0.000 0.432 113 T N -0.550 114.003 114.554 -0.001 0.000 2.720 113 T HA -0.216 4.150 4.350 0.027 0.000 0.268 113 T C 1.884 176.585 174.700 0.001 0.000 1.037 113 T CA 1.214 63.312 62.100 -0.003 0.000 1.144 113 T CB -0.146 68.721 68.868 -0.003 0.000 0.864 113 T HN 0.249 nan 8.240 nan 0.000 0.444 114 K N 0.697 121.099 120.400 0.003 0.000 2.152 114 K HA -0.035 4.302 4.320 0.027 0.000 0.206 114 K C 2.120 178.724 176.600 0.006 0.000 1.048 114 K CA 1.010 57.299 56.287 0.004 0.000 0.933 114 K CB -0.106 32.396 32.500 0.005 0.000 0.721 114 K HN 0.251 nan 8.250 nan 0.000 0.447 115 R N 0.571 121.076 120.500 0.008 0.000 2.388 115 R HA 0.087 4.443 4.340 0.027 0.000 0.247 115 R C -0.189 176.118 176.300 0.011 0.000 0.931 115 R CA 0.021 56.127 56.100 0.011 0.000 1.082 115 R CB 0.226 30.534 30.300 0.014 0.000 1.135 115 R HN 0.079 nan 8.270 nan 0.000 0.525 116 K N 0.555 120.960 120.400 0.008 0.000 3.071 116 K HA -0.186 4.150 4.320 0.027 0.000 0.265 116 K C -0.559 176.046 176.600 0.009 0.000 1.060 116 K CA 0.562 56.853 56.287 0.007 0.000 0.767 116 K CB -1.498 31.007 32.500 0.009 0.000 1.241 116 K HN 0.266 nan 8.250 nan 0.000 0.486 117 I N 1.021 121.596 120.570 0.009 0.000 2.428 117 I HA 0.026 4.212 4.170 0.027 0.000 0.289 117 I C 0.884 176.995 176.117 -0.010 0.000 1.019 117 I CA -0.089 61.219 61.300 0.014 0.000 1.351 117 I CB 1.387 39.401 38.000 0.024 0.000 1.412 117 I HN -0.033 nan 8.210 nan 0.000 0.513 118 T N 6.396 120.944 114.554 -0.010 0.000 2.723 118 T HA 0.499 4.865 4.350 0.027 0.000 0.297 118 T C -0.019 174.601 174.700 -0.133 0.000 0.925 118 T CA -0.445 61.601 62.100 -0.090 0.000 1.030 118 T CB 0.565 69.402 68.868 -0.050 0.000 0.905 118 T HN 0.655 nan 8.240 nan 0.000 0.502 119 A N 4.091 126.784 122.820 -0.212 0.000 2.318 119 A HA 0.698 5.035 4.320 0.027 0.000 0.324 119 A C -1.207 176.205 177.584 -0.286 0.000 1.170 119 A CA -0.704 51.252 52.037 -0.135 0.000 0.810 119 A CB 0.614 19.589 19.000 -0.041 0.000 1.198 119 A HN 0.825 nan 8.150 nan 0.000 0.484 120 Y N 1.792 122.139 120.300 0.078 0.000 2.342 120 Y HA 0.521 5.085 4.550 0.024 0.000 0.338 120 Y C 0.877 176.747 175.900 -0.049 0.000 0.965 120 Y CA 0.025 58.149 58.100 0.040 0.000 1.159 120 Y CB 1.496 40.033 38.460 0.127 0.000 1.157 120 Y HN 0.872 nan 8.280 nan 0.000 0.486 127 R N 1.617 122.135 120.500 0.029 0.000 3.701 127 R HA 0.427 4.784 4.340 0.027 0.000 0.210 127 R C 0.660 176.952 176.300 -0.012 0.000 1.598 127 R CA -0.043 56.053 56.100 -0.007 0.000 1.427 127 R CB -0.670 29.611 30.300 -0.032 0.000 1.339 127 R HN 0.470 nan 8.270 nan 0.000 0.720 128 I N -3.015 117.551 120.570 -0.007 0.000 2.693 128 I HA 0.417 4.603 4.170 0.027 0.000 0.303 128 I C 0.691 176.800 176.117 -0.013 0.000 1.025 128 I CA -0.748 60.550 61.300 -0.005 0.000 1.086 128 I CB 2.474 40.480 38.000 0.010 0.000 1.268 128 I HN 0.043 nan 8.210 nan 0.000 0.440 129 S N 2.767 118.458 115.700 -0.015 0.000 2.383 129 S HA -0.193 4.294 4.470 0.027 0.000 0.229 129 S C 1.749 176.341 174.600 -0.013 0.000 1.030 129 S CA 2.062 60.252 58.200 -0.018 0.000 1.002 129 S CB -0.490 62.700 63.200 -0.017 0.000 0.829 129 S HN 0.837 nan 8.310 nan 0.000 0.467 130 R N 1.262 121.759 120.500 -0.006 0.000 2.280 130 R HA 0.209 4.565 4.340 0.027 0.000 0.207 130 R C 1.592 177.894 176.300 0.003 0.000 1.043 130 R CA 1.057 57.156 56.100 -0.002 0.000 1.006 130 R CB -0.242 30.058 30.300 0.002 0.000 0.885 130 R HN 0.304 nan 8.270 nan 0.000 0.467 131 A N 0.718 123.540 122.820 0.003 0.000 2.308 131 A HA 0.099 4.436 4.320 0.027 0.000 0.217 131 A C 1.631 179.202 177.584 -0.021 0.000 1.216 131 A CA -0.257 51.784 52.037 0.006 0.000 0.864 131 A CB 0.065 19.074 19.000 0.015 0.000 0.902 131 A HN 0.374 nan 8.150 nan 0.000 0.499 132 Q N 0.982 120.765 119.800 -0.027 0.000 2.152 132 Q HA -0.129 4.227 4.340 0.027 0.000 0.206 132 Q C 1.554 177.527 176.000 -0.045 0.000 0.985 132 Q CA 1.340 57.120 55.803 -0.039 0.000 0.863 132 Q CB -0.288 28.429 28.738 -0.035 0.000 0.904 132 Q HN 0.796 nan 8.270 nan 0.000 0.422 136 I N 0.667 121.074 120.570 -0.271 0.000 2.439 136 I HA -0.095 4.092 4.170 0.027 0.000 0.251 136 I C 1.817 177.881 176.117 -0.088 0.000 1.139 136 I CA 0.448 61.586 61.300 -0.271 0.000 1.438 136 I CB -0.112 37.607 38.000 -0.469 0.000 1.085 136 I HN 0.290 nan 8.210 nan 0.000 0.427 137 L N 1.762 122.937 121.223 -0.080 0.000 2.046 137 L HA -0.174 4.182 4.340 0.027 0.000 0.208 137 L C 3.028 179.906 176.870 0.013 0.000 1.077 137 L CA 1.952 56.791 54.840 -0.001 0.000 0.747 137 L CB -0.789 41.272 42.059 0.004 0.000 0.896 137 L HN 0.504 nan 8.230 nan 0.000 0.432 138 S N -0.914 114.777 115.700 -0.016 0.000 2.395 138 S HA -0.137 4.350 4.470 0.027 0.000 0.225 138 S C 2.171 176.772 174.600 0.002 0.000 1.027 138 S CA 0.803 58.999 58.200 -0.007 0.000 0.965 138 S CB -0.478 62.706 63.200 -0.026 0.000 0.812 138 S HN 0.520 nan 8.310 nan 0.000 0.482 139 S N 1.853 117.546 115.700 -0.012 0.000 2.368 139 S HA -0.143 4.343 4.470 0.027 0.000 0.225 139 S C 2.022 176.647 174.600 0.042 0.000 1.030 139 S CA 0.891 59.093 58.200 0.003 0.000 0.999 139 S CB -0.607 62.582 63.200 -0.018 0.000 0.844 139 S HN 0.432 nan 8.310 nan 0.000 0.459 140 Q N 1.333 121.175 119.800 0.070 0.000 2.083 140 Q HA 0.152 4.508 4.340 0.027 0.000 0.198 140 Q C 2.581 178.631 176.000 0.083 0.000 0.969 140 Q CA 1.370 57.234 55.803 0.102 0.000 0.838 140 Q CB -0.996 27.838 28.738 0.159 0.000 0.900 140 Q HN 0.610 nan 8.270 nan 0.000 0.436 141 S N 1.585 117.328 115.700 0.073 0.000 2.382 141 S HA -0.136 4.351 4.470 0.027 0.000 0.228 141 S C 1.698 176.341 174.600 0.072 0.000 1.027 141 S CA 1.104 59.347 58.200 0.072 0.000 0.991 141 S CB -0.284 62.952 63.200 0.060 0.000 0.823 141 S HN 0.456 nan 8.310 nan 0.000 0.469 142 N N 1.153 119.889 118.700 0.060 0.000 2.120 142 N HA -0.077 4.680 4.740 0.027 0.000 0.188 142 N C 1.682 177.245 175.510 0.089 0.000 1.024 142 N CA 1.035 54.122 53.050 0.063 0.000 0.852 142 N CB -0.144 38.365 38.487 0.037 0.000 1.003 142 N HN 0.366 nan 8.380 nan 0.000 0.424 143 L N 0.600 121.872 121.223 0.082 0.000 2.109 143 L HA -0.024 4.333 4.340 0.027 0.000 0.207 143 L C 2.686 179.653 176.870 0.160 0.000 1.086 143 L CA 0.846 55.751 54.840 0.109 0.000 0.760 143 L CB -0.434 41.663 42.059 0.063 0.000 0.910 143 L HN 0.160 nan 8.230 nan 0.000 0.437 144 A N 0.477 123.366 122.820 0.115 0.000 1.933 144 A HA -0.117 4.220 4.320 0.027 0.000 0.218 144 A C 2.391 180.038 177.584 0.104 0.000 1.175 144 A CA 1.698 53.796 52.037 0.102 0.000 0.628 144 A CB -1.124 17.926 19.000 0.083 0.000 0.814 144 A HN 0.430 nan 8.150 nan 0.000 0.444 145 G N -1.556 107.311 108.800 0.111 0.000 2.402 145 G HA2 -0.250 3.726 3.960 0.027 0.000 0.216 145 G HA3 -0.250 3.726 3.960 0.027 0.000 0.216 145 G C 1.539 176.502 174.900 0.107 0.000 1.162 145 G CA 1.228 46.388 45.100 0.101 0.000 0.777 145 G HN 0.655 nan 8.290 nan 0.000 0.539 146 Y N 1.462 121.781 120.300 0.032 0.000 2.145 146 Y HA -0.114 4.449 4.550 0.022 0.000 0.286 146 Y C 2.874 178.783 175.900 0.015 0.000 1.145 146 Y CA 2.147 60.260 58.100 0.022 0.000 1.148 146 Y CB -0.157 38.311 38.460 0.013 0.000 0.981 146 Y HN 0.141 nan 8.280 nan 0.000 0.507 147 R N 1.080 121.577 120.500 -0.005 0.000 2.120 147 R HA -0.067 4.289 4.340 0.027 0.000 0.234 147 R C 2.294 178.528 176.300 -0.110 0.000 1.123 147 R CA 1.385 57.425 56.100 -0.101 0.000 0.975 147 R CB -1.030 29.307 30.300 0.061 0.000 0.866 147 R HN 0.493 nan 8.270 nan 0.000 0.446 148 A N -0.388 122.412 122.820 -0.033 0.000 1.908 148 A HA -0.122 4.214 4.320 0.027 0.000 0.218 148 A C 2.252 179.818 177.584 -0.030 0.000 1.181 148 A CA 1.838 53.878 52.037 0.005 0.000 0.627 148 A CB -0.668 18.357 19.000 0.041 0.000 0.818 148 A HN 0.184 nan 8.150 nan 0.000 0.445 149 V N 0.414 120.268 119.914 -0.099 0.000 2.427 149 V HA -0.201 3.936 4.120 0.027 0.000 0.248 149 V C 2.410 178.351 176.094 -0.255 0.000 1.051 149 V CA 1.515 63.746 62.300 -0.115 0.000 1.048 149 V CB -0.599 31.157 31.823 -0.111 0.000 0.666 149 V HN 0.500 nan 8.190 nan 0.000 0.456 150 I N 0.257 120.614 120.570 -0.354 0.000 2.202 150 I HA -0.176 4.010 4.170 0.027 0.000 0.242 150 I C 2.297 178.344 176.117 -0.117 0.000 1.091 150 I CA 1.603 62.722 61.300 -0.302 0.000 1.368 150 I CB -1.270 36.512 38.000 -0.364 0.000 1.058 150 I HN 0.337 nan 8.210 nan 0.000 0.410 151 D N 0.880 121.244 120.400 -0.061 0.000 2.144 151 D HA -0.112 4.545 4.640 0.027 0.000 0.199 151 D C 2.253 178.635 176.300 0.137 0.000 0.984 151 D CA 1.496 55.534 54.000 0.064 0.000 0.834 151 D CB -0.366 40.505 40.800 0.118 0.000 0.955 151 D HN 0.369 nan 8.370 nan 0.000 0.465 152 G N 0.928 109.781 108.800 0.089 0.000 2.421 152 G HA2 -0.192 3.785 3.960 0.027 0.000 0.216 152 G HA3 -0.192 3.785 3.960 0.027 0.000 0.216 152 G C 1.740 176.767 174.900 0.211 0.000 1.171 152 G CA 1.289 46.477 45.100 0.147 0.000 0.775 152 G HN 0.386 nan 8.290 nan 0.000 0.543 153 A N -0.235 122.610 122.820 0.042 0.000 1.933 153 A HA -0.043 4.293 4.320 0.027 0.000 0.218 153 A C 2.215 179.879 177.584 0.132 0.000 1.175 153 A CA 1.716 53.734 52.037 -0.031 0.000 0.628 153 A CB -0.639 18.005 19.000 -0.594 0.000 0.814 153 A HN 0.493 nan 8.150 nan 0.000 0.444 154 Y N 0.668 120.969 120.300 0.002 0.000 2.242 154 Y HA -0.130 4.438 4.550 0.029 0.000 0.291 154 Y C 2.058 178.009 175.900 0.086 0.000 1.137 154 Y CA 1.984 60.102 58.100 0.030 0.000 1.181 154 Y CB 0.122 38.589 38.460 0.012 0.000 0.989 154 Y HN 0.315 nan 8.280 nan 0.000 0.527 155 E N -0.500 119.845 120.200 0.241 0.000 2.435 155 E HA -0.063 4.304 4.350 0.027 0.000 0.195 155 E C -0.331 176.386 176.600 0.195 0.000 1.029 155 E CA 0.135 56.636 56.400 0.169 0.000 0.865 155 E CB -0.272 29.551 29.700 0.206 0.000 0.833 155 E HN 0.229 nan 8.360 nan 0.000 0.510 156 F N 1.063 121.047 119.950 0.057 0.000 2.394 156 F HA 0.380 4.924 4.527 0.029 0.000 0.340 156 F C 0.981 176.798 175.800 0.028 0.000 1.105 156 F CA -1.185 56.857 58.000 0.070 0.000 1.124 156 F CB 1.259 40.360 39.000 0.167 0.000 1.145 156 F HN -0.173 nan 8.300 nan 0.000 0.505 157 A N 6.660 129.219 122.820 -0.434 0.000 2.302 157 A HA 0.285 4.622 4.320 0.027 0.000 0.219 157 A C 0.687 177.951 177.584 -0.533 0.000 1.243 157 A CA -0.012 51.789 52.037 -0.394 0.000 0.856 157 A CB -0.437 18.404 19.000 -0.266 0.000 0.893 157 A HN 0.686 nan 8.150 nan 0.000 0.491 158 R N -1.328 118.659 120.500 -0.854 0.000 2.888 158 R HA 0.675 5.031 4.340 0.027 0.000 0.266 158 R C -0.367 175.896 176.300 -0.062 0.000 1.020 158 R CA -0.431 55.390 56.100 -0.465 0.000 0.963 158 R CB 1.703 31.718 30.300 -0.475 0.000 1.197 158 R HN 0.204 nan 8.270 nan 0.000 0.481 159 A N 0.842 123.698 122.820 0.059 0.000 2.322 159 A HA 0.286 4.623 4.320 0.027 0.000 0.269 159 A C 0.262 178.056 177.584 0.351 0.000 1.094 159 A CA -0.251 51.903 52.037 0.195 0.000 0.807 159 A CB 0.115 19.185 19.000 0.118 0.000 1.047 159 A HN 0.665 nan 8.150 nan 0.000 0.487 160 F N 1.208 121.237 119.950 0.131 0.000 2.098 160 F HA 0.039 4.581 4.527 0.026 0.000 0.294 160 F C -0.850 174.999 175.800 0.082 0.000 1.107 160 F CA 0.948 59.020 58.000 0.121 0.000 1.234 160 F CB -0.925 38.125 39.000 0.084 0.000 1.002 160 F HN 0.357 nan 8.300 nan 0.000 0.472 166 A N 0.334 123.157 122.820 0.004 0.000 2.066 166 A HA 0.401 4.738 4.320 0.027 0.000 0.218 166 A C 2.197 179.783 177.584 0.002 0.000 1.157 166 A CA 1.848 53.887 52.037 0.003 0.000 0.670 166 A CB -0.694 18.308 19.000 0.003 0.000 0.804 166 A HN 0.970 nan 8.150 nan 0.000 0.453 167 A N -1.372 121.449 122.820 0.001 0.000 2.067 167 A HA 0.475 4.811 4.320 0.027 0.000 0.217 167 A C 1.287 178.871 177.584 -0.000 0.000 1.156 167 A CA 1.452 53.489 52.037 -0.000 0.000 0.683 167 A CB -0.480 18.519 19.000 -0.002 0.000 0.808 167 A HN 1.799 nan 8.150 nan 0.000 0.455 168 G N -2.917 105.884 108.800 0.001 0.000 2.369 168 G HA2 0.354 4.330 3.960 0.027 0.000 0.293 168 G HA3 0.354 4.330 3.960 0.027 0.000 0.293 168 G C -0.793 174.109 174.900 0.004 0.000 1.301 168 G CA -0.237 44.864 45.100 0.002 0.000 0.913 168 G HN 0.286 nan 8.290 nan 0.000 0.540 169 T N -0.220 114.337 114.554 0.004 0.000 2.859 169 T HA 0.622 4.988 4.350 0.027 0.000 0.281 169 T C -0.484 174.220 174.700 0.007 0.000 1.005 169 T CA -0.376 61.728 62.100 0.007 0.000 1.025 169 T CB 1.901 70.773 68.868 0.008 0.000 0.977 169 T HN 0.849 nan 8.240 nan 0.000 0.458 170 V N 6.041 125.961 119.914 0.010 0.000 2.417 170 V HA 0.463 4.600 4.120 0.027 0.000 0.291 170 V C -1.861 174.244 176.094 0.018 0.000 1.024 170 V CA -1.989 60.318 62.300 0.011 0.000 0.861 170 V CB 1.738 33.566 31.823 0.007 0.000 0.985 170 V HN 0.785 nan 8.190 nan 0.000 0.436 171 P HA 0.337 nan 4.420 nan 0.000 0.272 171 P C -2.713 174.604 177.300 0.028 0.000 1.223 171 P CA -1.161 61.950 63.100 0.019 0.000 0.784 171 P CB 0.194 31.902 31.700 0.014 0.000 0.923 172 P HA 0.130 nan 4.420 nan 0.000 0.272 172 P C -0.416 176.875 177.300 -0.015 0.000 1.240 172 P CA -0.174 62.934 63.100 0.014 0.000 0.791 172 P CB 0.392 32.092 31.700 0.000 0.000 0.978 173 A N 2.530 125.300 122.820 -0.083 0.000 2.304 173 A HA 0.392 4.728 4.320 0.027 0.000 0.271 173 A C 0.272 177.692 177.584 -0.272 0.000 1.091 173 A CA -0.504 51.415 52.037 -0.196 0.000 0.812 173 A CB 0.144 18.843 19.000 -0.502 0.000 1.056 173 A HN 0.484 nan 8.150 nan 0.000 0.489 174 R N 0.360 120.707 120.500 -0.256 0.000 2.338 174 R HA 0.553 4.909 4.340 0.027 0.000 0.317 174 R C -1.452 174.690 176.300 -0.264 0.000 0.968 174 R CA -0.499 55.476 56.100 -0.208 0.000 0.849 174 R CB 1.810 32.035 30.300 -0.125 0.000 1.128 174 R HN 0.417 nan 8.270 nan 0.000 0.448 175 V N 4.370 124.155 119.914 -0.214 0.000 2.555 175 V HA 0.364 4.501 4.120 0.027 0.000 0.302 175 V C -0.995 175.039 176.094 -0.099 0.000 1.038 175 V CA -0.914 61.286 62.300 -0.168 0.000 0.887 175 V CB 1.936 33.678 31.823 -0.134 0.000 0.991 175 V HN 0.445 nan 8.190 nan 0.000 0.434 176 L N 6.579 127.763 121.223 -0.065 0.000 2.342 176 L HA 0.650 5.007 4.340 0.027 0.000 0.276 176 L C -0.575 176.285 176.870 -0.015 0.000 0.997 176 L CA -0.233 54.553 54.840 -0.091 0.000 0.838 176 L CB 1.654 43.652 42.059 -0.102 0.000 1.224 176 L HN 0.423 nan 8.230 nan 0.000 0.416 177 V N 6.136 126.012 119.914 -0.063 0.000 2.383 177 V HA 0.395 4.532 4.120 0.027 0.000 0.275 177 V C -0.416 175.663 176.094 -0.025 0.000 1.036 177 V CA -0.218 62.102 62.300 0.035 0.000 0.889 177 V CB 0.936 32.784 31.823 0.041 0.000 0.985 177 V HN 0.509 nan 8.190 nan 0.000 0.459 178 F N 3.044 122.993 119.950 -0.001 0.000 2.361 178 F HA 0.716 5.260 4.527 0.027 0.000 0.364 178 F C 0.820 176.639 175.800 0.030 0.000 1.120 178 F CA -0.270 57.732 58.000 0.003 0.000 1.102 178 F CB 1.496 40.496 39.000 0.000 0.000 1.183 178 F HN 0.750 nan 8.300 nan 0.000 0.476 179 G N 2.248 111.158 108.800 0.183 0.000 3.439 179 G HA2 0.010 3.987 3.960 0.027 0.000 0.686 179 G HA3 0.010 3.987 3.960 0.027 0.000 0.686 179 G C -1.091 173.883 174.900 0.123 0.000 1.075 179 G CA -1.054 44.137 45.100 0.152 0.000 0.926 179 G HN 0.605 nan 8.290 nan 0.000 0.485 180 V N 3.517 123.504 119.914 0.121 0.000 2.622 180 V HA 0.628 4.764 4.120 0.027 0.000 0.296 180 V C 1.450 177.591 176.094 0.079 0.000 1.174 180 V CA 0.470 62.834 62.300 0.107 0.000 1.391 180 V CB 0.101 32.007 31.823 0.139 0.000 1.553 180 V HN 1.206 nan 8.190 nan 0.000 0.581 181 G N 0.469 109.312 108.800 0.071 0.000 2.630 181 G HA2 0.352 4.329 3.960 0.027 0.000 0.223 181 G HA3 0.352 4.329 3.960 0.027 0.000 0.223 181 G C 1.120 176.043 174.900 0.039 0.000 1.434 181 G CA 0.126 45.253 45.100 0.045 0.000 1.057 181 G HN 0.099 nan 8.290 nan 0.000 0.570 182 V N 1.055 120.986 119.914 0.028 0.000 2.295 182 V HA -0.155 3.982 4.120 0.027 0.000 0.246 182 V C 3.333 179.457 176.094 0.050 0.000 1.049 182 V CA 2.596 64.914 62.300 0.029 0.000 1.024 182 V CB -1.120 30.714 31.823 0.018 0.000 0.648 182 V HN 0.730 nan 8.190 nan 0.000 0.447 183 A N 0.518 123.375 122.820 0.062 0.000 1.877 183 A HA -0.070 4.267 4.320 0.027 0.000 0.216 183 A C 2.435 180.066 177.584 0.078 0.000 1.186 183 A CA 1.923 54.004 52.037 0.074 0.000 0.620 183 A CB -1.301 17.745 19.000 0.078 0.000 0.822 183 A HN 0.530 nan 8.150 nan 0.000 0.443 184 G N -0.182 108.666 108.800 0.079 0.000 2.440 184 G HA2 -0.178 3.799 3.960 0.027 0.000 0.218 184 G HA3 -0.178 3.799 3.960 0.027 0.000 0.218 184 G C 1.556 176.501 174.900 0.076 0.000 1.154 184 G CA 1.059 46.209 45.100 0.083 0.000 0.767 184 G HN 0.429 nan 8.290 nan 0.000 0.552 185 L N -0.347 120.916 121.223 0.067 0.000 2.083 185 L HA -0.110 4.246 4.340 0.027 0.000 0.209 185 L C 2.943 179.853 176.870 0.066 0.000 1.083 185 L CA 1.375 56.251 54.840 0.060 0.000 0.752 185 L CB -0.268 41.817 42.059 0.044 0.000 0.899 185 L HN 0.240 nan 8.230 nan 0.000 0.433 186 Q N -0.059 119.786 119.800 0.075 0.000 2.123 186 Q HA -0.086 4.270 4.340 0.027 0.000 0.199 186 Q C 2.170 178.233 176.000 0.104 0.000 0.966 186 Q CA 1.663 57.523 55.803 0.095 0.000 0.845 186 Q CB -0.155 28.649 28.738 0.110 0.000 0.907 186 Q HN 0.420 nan 8.270 nan 0.000 0.439 187 A N 0.142 123.017 122.820 0.091 0.000 1.902 187 A HA -0.144 4.193 4.320 0.027 0.000 0.217 187 A C 2.074 179.710 177.584 0.086 0.000 1.181 187 A CA 1.432 53.520 52.037 0.084 0.000 0.623 187 A CB -0.708 18.340 19.000 0.080 0.000 0.818 187 A HN 0.454 nan 8.150 nan 0.000 0.443 188 I N -0.198 120.419 120.570 0.079 0.000 2.142 188 I HA -0.299 3.888 4.170 0.027 0.000 0.240 188 I C 3.012 179.176 176.117 0.078 0.000 1.078 188 I CA 1.184 62.527 61.300 0.072 0.000 1.343 188 I CB -0.426 37.611 38.000 0.063 0.000 1.046 188 I HN 0.348 nan 8.210 nan 0.000 0.405 189 A N 0.302 123.168 122.820 0.078 0.000 1.883 189 A HA -0.230 4.106 4.320 0.027 0.000 0.217 189 A C 2.396 180.038 177.584 0.097 0.000 1.186 189 A CA 2.656 54.740 52.037 0.079 0.000 0.624 189 A CB -1.213 17.832 19.000 0.075 0.000 0.822 189 A HN 0.420 nan 8.150 nan 0.000 0.444 190 T N 0.095 114.717 114.554 0.114 0.000 2.821 190 T HA 0.052 4.419 4.350 0.027 0.000 0.267 190 T C 2.187 176.953 174.700 0.109 0.000 1.046 190 T CA 1.417 63.586 62.100 0.116 0.000 1.139 190 T CB -0.384 68.546 68.868 0.104 0.000 0.871 190 T HN 0.595 nan 8.240 nan 0.000 0.454 191 A N 1.789 124.692 122.820 0.139 0.000 1.930 191 A HA -0.079 4.257 4.320 0.027 0.000 0.217 191 A C 2.307 180.004 177.584 0.188 0.000 1.175 191 A CA 1.105 53.286 52.037 0.239 0.000 0.627 191 A CB -0.251 18.881 19.000 0.220 0.000 0.815 191 A HN 0.201 nan 8.150 nan 0.000 0.443 192 K N -0.115 120.356 120.400 0.119 0.000 2.057 192 K HA -0.071 4.265 4.320 0.027 0.000 0.206 192 K C 2.078 178.735 176.600 0.096 0.000 1.050 192 K CA 1.161 57.503 56.287 0.091 0.000 0.935 192 K CB -0.385 32.156 32.500 0.067 0.000 0.715 192 K HN 0.468 nan 8.250 nan 0.000 0.439 193 R N 0.568 121.127 120.500 0.097 0.000 2.103 193 R HA -0.057 4.299 4.340 0.027 0.000 0.242 193 R C 2.099 178.458 176.300 0.098 0.000 1.142 193 R CA 1.029 57.182 56.100 0.089 0.000 0.960 193 R CB -0.275 30.079 30.300 0.090 0.000 0.858 193 R HN 0.121 nan 8.270 nan 0.000 0.439 194 L N -0.222 121.080 121.223 0.133 0.000 2.627 194 L HA 0.110 4.466 4.340 0.027 0.000 0.233 194 L C 0.929 177.923 176.870 0.207 0.000 1.144 194 L CA 0.345 55.285 54.840 0.167 0.000 0.892 194 L CB 0.251 42.415 42.059 0.175 0.000 1.039 194 L HN 0.508 nan 8.230 nan 0.000 0.442 195 G N -0.043 108.847 108.800 0.149 0.000 2.143 195 G HA2 -0.284 3.692 3.960 0.027 0.000 0.248 195 G HA3 -0.284 3.692 3.960 0.027 0.000 0.248 195 G C 0.401 175.353 174.900 0.087 0.000 0.991 195 G CA 0.140 45.305 45.100 0.108 0.000 0.689 195 G HN 0.514 nan 8.290 nan 0.000 0.522 196 A N -0.705 122.172 122.820 0.095 0.000 2.332 196 A HA 0.708 5.045 4.320 0.027 0.000 0.258 196 A C 0.699 178.263 177.584 -0.034 0.000 1.087 196 A CA 0.173 52.187 52.037 -0.038 0.000 0.802 196 A CB 0.996 19.902 19.000 -0.156 0.000 1.042 196 A HN 1.133 nan 8.150 nan 0.000 0.489 197 V N 2.364 122.234 119.914 -0.074 0.000 2.427 197 V HA 0.313 4.449 4.120 0.027 0.000 0.268 197 V C 0.276 176.331 176.094 -0.064 0.000 1.046 197 V CA 0.089 62.357 62.300 -0.053 0.000 0.970 197 V CB 0.473 32.262 31.823 -0.057 0.000 1.001 197 V HN 0.625 nan 8.190 nan 0.000 0.476 201 T N 0.163 114.465 114.554 -0.420 0.000 2.932 201 T HA 0.652 5.018 4.350 0.027 0.000 0.318 201 T C -2.269 172.341 174.700 -0.150 0.000 1.265 201 T CA -0.227 61.537 62.100 -0.560 0.000 1.036 201 T CB 1.680 70.216 68.868 -0.553 0.000 1.209 201 T HN 0.958 nan 8.240 nan 0.000 0.484 202 D N 1.263 121.674 120.400 0.017 0.000 2.623 202 D HA 0.245 4.901 4.640 0.027 0.000 0.241 202 D C 1.273 177.730 176.300 0.262 0.000 1.241 202 D CA -0.307 53.811 54.000 0.197 0.000 0.788 202 D CB 2.221 43.176 40.800 0.259 0.000 1.413 202 D HN 0.446 nan 8.370 nan 0.000 0.429 203 V N 0.300 120.325 119.914 0.186 0.000 3.041 203 V HA 0.262 4.398 4.120 0.027 0.000 0.260 203 V C 0.860 176.997 176.094 0.072 0.000 1.105 203 V CA 0.616 62.970 62.300 0.089 0.000 1.125 203 V CB -0.445 31.300 31.823 -0.130 0.000 0.730 203 V HN 0.268 nan 8.190 nan 0.000 0.479 204 R N 0.542 121.104 120.500 0.103 0.000 2.221 204 R HA 0.627 4.984 4.340 0.027 0.000 0.327 204 R C 1.456 177.791 176.300 0.059 0.000 1.033 204 R CA 0.343 56.477 56.100 0.057 0.000 0.887 204 R CB 1.493 31.814 30.300 0.035 0.000 1.057 204 R HN 0.371 nan 8.270 nan 0.000 0.455 205 A N 3.486 126.318 122.820 0.020 0.000 1.917 205 A HA -0.246 4.090 4.320 0.027 0.000 0.219 205 A C 2.155 179.652 177.584 -0.144 0.000 1.182 205 A CA 2.074 54.088 52.037 -0.039 0.000 0.633 205 A CB -0.517 18.470 19.000 -0.021 0.000 0.819 205 A HN 0.833 nan 8.150 nan 0.000 0.448 206 A N -1.399 121.361 122.820 -0.100 0.000 2.076 206 A HA -0.110 4.226 4.320 0.027 0.000 0.220 206 A C 2.197 179.693 177.584 -0.148 0.000 1.160 206 A CA 2.238 54.208 52.037 -0.112 0.000 0.653 206 A CB -1.220 17.740 19.000 -0.067 0.000 0.801 206 A HN 0.445 nan 8.150 nan 0.000 0.455 207 T N -0.520 113.945 114.554 -0.148 0.000 2.788 207 T HA -0.162 4.205 4.350 0.027 0.000 0.268 207 T C 1.917 176.446 174.700 -0.285 0.000 1.044 207 T CA 1.713 63.741 62.100 -0.121 0.000 1.139 207 T CB -0.195 68.695 68.868 0.037 0.000 0.867 207 T HN 0.693 nan 8.240 nan 0.000 0.454 208 K N 0.807 120.768 120.400 -0.731 0.000 2.034 208 K HA -0.240 4.097 4.320 0.027 0.000 0.214 208 K C 2.060 178.446 176.600 -0.357 0.000 1.051 208 K CA 1.937 57.640 56.287 -0.973 0.000 0.931 208 K CB -0.063 31.808 32.500 -1.049 0.000 0.715 208 K HN 0.178 nan 8.250 nan 0.000 0.446 209 E N 0.469 120.523 120.200 -0.243 0.000 2.150 209 E HA -0.147 4.219 4.350 0.027 0.000 0.193 209 E C 2.043 178.595 176.600 -0.080 0.000 0.985 209 E CA 1.237 57.561 56.400 -0.127 0.000 0.814 209 E CB 0.056 29.697 29.700 -0.099 0.000 0.752 209 E HN 0.433 nan 8.360 nan 0.000 0.466 210 Q N -0.234 119.519 119.800 -0.078 0.000 2.079 210 Q HA -0.085 4.272 4.340 0.027 0.000 0.200 210 Q C 2.193 178.191 176.000 -0.004 0.000 0.974 210 Q CA 1.303 57.086 55.803 -0.032 0.000 0.840 210 Q CB -0.041 28.684 28.738 -0.022 0.000 0.898 210 Q HN 0.166 nan 8.270 nan 0.000 0.430 211 V N 1.632 121.551 119.914 0.008 0.000 2.295 211 V HA -0.263 3.873 4.120 0.027 0.000 0.246 211 V C 1.925 178.044 176.094 0.042 0.000 1.049 211 V CA 2.045 64.382 62.300 0.062 0.000 1.024 211 V CB -0.517 31.407 31.823 0.169 0.000 0.648 211 V HN 0.364 nan 8.190 nan 0.000 0.447 212 E N -0.012 120.198 120.200 0.016 0.000 2.150 212 E HA -0.159 4.208 4.350 0.027 0.000 0.193 212 E C 2.374 178.979 176.600 0.007 0.000 0.985 212 E CA 1.353 57.761 56.400 0.012 0.000 0.814 212 E CB -0.219 29.477 29.700 -0.007 0.000 0.752 212 E HN 0.477 nan 8.360 nan 0.000 0.466 213 S N 0.775 116.474 115.700 -0.001 0.000 2.419 213 S HA -0.065 4.421 4.470 0.027 0.000 0.233 213 S C 1.715 176.322 174.600 0.012 0.000 1.016 213 S CA 0.756 58.957 58.200 0.001 0.000 0.974 213 S CB 0.006 63.203 63.200 -0.005 0.000 0.786 213 S HN 0.201 nan 8.310 nan 0.000 0.492 214 L N 0.193 121.428 121.223 0.020 0.000 2.592 214 L HA 0.266 4.623 4.340 0.027 0.000 0.227 214 L C 1.538 178.426 176.870 0.030 0.000 1.127 214 L CA 0.333 55.190 54.840 0.028 0.000 0.884 214 L CB -0.081 41.999 42.059 0.036 0.000 1.065 214 L HN 0.457 nan 8.230 nan 0.000 0.457 215 G N -0.195 108.620 108.800 0.026 0.000 2.141 215 G HA2 -0.202 3.775 3.960 0.027 0.000 0.231 215 G HA3 -0.202 3.775 3.960 0.027 0.000 0.231 215 G C 0.452 175.368 174.900 0.027 0.000 0.984 215 G CA -0.190 44.925 45.100 0.025 0.000 0.660 215 G HN 0.495 nan 8.290 nan 0.000 0.525 216 G N -0.639 108.182 108.800 0.034 0.000 2.522 216 G HA2 0.655 4.632 3.960 0.027 0.000 0.304 216 G HA3 0.655 4.632 3.960 0.027 0.000 0.304 216 G C -0.294 174.633 174.900 0.045 0.000 1.210 216 G CA -0.047 45.074 45.100 0.035 0.000 0.960 216 G HN 0.661 nan 8.290 nan 0.000 0.497 217 K N -0.664 119.759 120.400 0.038 0.000 2.292 217 K HA 0.539 4.875 4.320 0.027 0.000 0.257 217 K C -1.493 175.156 176.600 0.082 0.000 0.940 217 K CA -0.732 55.587 56.287 0.053 0.000 0.811 217 K CB 1.277 33.785 32.500 0.014 0.000 1.120 217 K HN 0.224 nan 8.250 nan 0.000 0.428 218 F N 5.096 125.024 119.950 -0.038 0.000 2.394 218 F HA 0.434 4.977 4.527 0.025 0.000 0.340 218 F C -0.357 175.412 175.800 -0.051 0.000 1.105 218 F CA -0.745 57.230 58.000 -0.043 0.000 1.124 218 F CB 0.700 39.685 39.000 -0.025 0.000 1.145 218 F HN 0.435 nan 8.300 nan 0.000 0.505 219 I N 5.885 126.103 120.570 -0.587 0.000 2.287 219 I HA 0.136 4.323 4.170 0.027 0.000 0.290 219 I C -0.042 175.805 176.117 -0.449 0.000 1.069 219 I CA -0.445 60.607 61.300 -0.415 0.000 1.237 219 I CB 0.442 38.200 38.000 -0.404 0.000 1.418 219 I HN 0.582 nan 8.210 nan 0.000 0.481 220 T N 3.006 117.503 114.554 -0.096 0.000 2.913 220 T HA 0.350 4.716 4.350 0.027 0.000 0.297 220 T C 0.845 175.534 174.700 -0.018 0.000 1.029 220 T CA -0.691 61.446 62.100 0.062 0.000 1.104 220 T CB 2.391 71.361 68.868 0.170 0.000 0.964 220 T HN 0.274 nan 8.240 nan 0.000 0.532 221 V N 0.045 119.978 119.914 0.032 0.000 3.134 221 V HA 0.325 4.461 4.120 0.027 0.000 0.222 221 V C 0.131 176.248 176.094 0.038 0.000 1.247 221 V CA 0.192 62.472 62.300 -0.033 0.000 1.281 221 V CB 0.141 31.878 31.823 -0.143 0.000 1.169 221 V HN 0.935 nan 8.190 nan 0.000 0.512 222 D N -0.199 120.301 120.400 0.166 0.000 2.346 222 D HA 0.205 4.862 4.640 0.027 0.000 0.255 222 D C 0.288 176.698 176.300 0.184 0.000 1.276 222 D CA -0.098 54.012 54.000 0.183 0.000 0.941 222 D CB 1.614 42.578 40.800 0.274 0.000 1.199 222 D HN 0.274 nan 8.370 nan 0.000 0.537 223 D N 2.284 122.762 120.400 0.130 0.000 2.116 223 D HA -0.209 4.448 4.640 0.027 0.000 0.193 223 D C 1.428 177.776 176.300 0.080 0.000 0.998 223 D CA 1.717 55.780 54.000 0.106 0.000 0.836 223 D CB 0.564 41.408 40.800 0.073 0.000 0.951 223 D HN 0.453 nan 8.370 nan 0.000 0.449 224 E N 0.582 120.825 120.200 0.071 0.000 2.072 224 E HA -0.037 4.330 4.350 0.027 0.000 0.191 224 E C 1.249 177.880 176.600 0.052 0.000 0.985 224 E CA 0.764 57.195 56.400 0.051 0.000 0.801 224 E CB -0.300 29.427 29.700 0.045 0.000 0.750 224 E HN 0.355 nan 8.360 nan 0.000 0.452 229 A N 1.563 124.362 122.820 -0.036 0.000 1.898 229 A HA 0.313 4.649 4.320 0.027 0.000 0.214 229 A C 1.018 178.591 177.584 -0.018 0.000 1.183 229 A CA 0.811 52.818 52.037 -0.050 0.000 0.622 229 A CB -0.294 18.669 19.000 -0.062 0.000 0.824 229 A HN 0.691 nan 8.150 nan 0.000 0.444 230 E N 1.247 121.444 120.200 -0.006 0.000 2.290 230 E HA 0.287 4.654 4.350 0.027 0.000 0.277 230 E C 0.403 177.017 176.600 0.022 0.000 1.035 230 E CA 0.127 56.533 56.400 0.010 0.000 0.873 230 E CB 0.532 30.230 29.700 -0.003 0.000 1.029 230 E HN 0.517 nan 8.360 nan 0.000 0.419 231 T N 1.213 115.800 114.554 0.055 0.000 2.770 231 T HA 0.350 4.716 4.350 0.027 0.000 0.281 231 T C 1.313 176.050 174.700 0.061 0.000 0.981 231 T CA -0.117 62.020 62.100 0.062 0.000 0.955 231 T CB 1.277 70.199 68.868 0.090 0.000 1.060 231 T HN 0.476 nan 8.240 nan 0.000 0.531 232 A N 0.204 123.059 122.820 0.059 0.000 1.978 232 A HA 0.145 4.482 4.320 0.027 0.000 0.220 232 A C 2.292 179.909 177.584 0.056 0.000 1.170 232 A CA 1.632 53.697 52.037 0.047 0.000 0.636 232 A CB -1.535 17.491 19.000 0.042 0.000 0.810 232 A HN 1.126 nan 8.150 nan 0.000 0.448 233 G N -2.149 106.725 108.800 0.123 0.000 3.088 233 G HA2 0.378 4.354 3.960 0.027 0.000 0.212 233 G HA3 0.378 4.354 3.960 0.027 0.000 0.212 233 G C 1.080 175.913 174.900 -0.112 0.000 1.173 233 G CA 0.478 45.648 45.100 0.117 0.000 0.779 233 G HN 1.641 nan 8.290 nan 0.000 0.540 234 G N -1.320 107.428 108.800 -0.087 0.000 2.132 234 G HA2 -0.283 3.693 3.960 0.027 0.000 0.234 234 G HA3 -0.283 3.693 3.960 0.027 0.000 0.234 234 G C 0.021 174.793 174.900 -0.213 0.000 0.989 234 G CA 0.016 45.015 45.100 -0.169 0.000 0.676 234 G HN 0.474 nan 8.290 nan 0.000 0.522 235 Y N 0.406 120.705 120.300 -0.003 0.000 2.387 235 Y HA 0.648 5.209 4.550 0.019 0.000 0.330 235 Y C 0.836 176.733 175.900 -0.006 0.000 1.133 235 Y CA -0.152 57.947 58.100 -0.001 0.000 1.152 235 Y CB 1.704 40.164 38.460 -0.001 0.000 1.215 235 Y HN 0.385 nan 8.280 nan 0.000 0.466 236 A N 2.921 125.867 122.820 0.210 0.000 2.420 236 A HA 0.828 5.164 4.320 0.027 0.000 0.291 236 A C -0.657 176.963 177.584 0.060 0.000 1.228 236 A CA -0.503 51.590 52.037 0.095 0.000 0.933 236 A CB 1.388 20.428 19.000 0.066 0.000 1.428 236 A HN 0.812 nan 8.150 nan 0.000 0.493 237 K N -1.327 119.078 120.400 0.007 0.000 2.308 237 K HA 0.330 4.667 4.320 0.027 0.000 0.268 237 K C -0.685 175.897 176.600 -0.031 0.000 0.992 237 K CA -0.753 55.527 56.287 -0.012 0.000 0.836 237 K CB 1.090 33.577 32.500 -0.023 0.000 1.507 237 K HN 0.778 nan 8.250 nan 0.000 0.394 241 E N 0.053 120.301 120.200 0.080 0.000 2.072 241 E HA -0.065 4.301 4.350 0.027 0.000 0.191 241 E C 2.082 178.730 176.600 0.080 0.000 0.985 241 E CA 2.222 58.665 56.400 0.072 0.000 0.801 241 E CB 0.044 29.770 29.700 0.043 0.000 0.750 241 E HN 0.551 nan 8.360 nan 0.000 0.452 242 E N -0.079 120.172 120.200 0.084 0.000 2.048 242 E HA -0.203 4.163 4.350 0.027 0.000 0.202 242 E C 1.832 178.491 176.600 0.099 0.000 1.021 242 E CA 1.617 58.064 56.400 0.079 0.000 0.825 242 E CB -0.666 29.084 29.700 0.083 0.000 0.756 242 E HN 0.369 nan 8.360 nan 0.000 0.454 243 F N 1.363 121.322 119.950 0.015 0.000 2.095 243 F HA -0.198 4.345 4.527 0.026 0.000 0.298 243 F C 2.474 178.286 175.800 0.020 0.000 1.104 243 F CA 1.849 59.860 58.000 0.019 0.000 1.232 243 F CB -0.095 38.920 39.000 0.024 0.000 0.987 243 F HN -0.138 nan 8.300 nan 0.000 0.475 244 R N 0.545 121.142 120.500 0.161 0.000 2.103 244 R HA -0.251 4.105 4.340 0.027 0.000 0.242 244 R C 2.118 178.382 176.300 -0.060 0.000 1.142 244 R CA 2.216 58.353 56.100 0.061 0.000 0.960 244 R CB -0.270 30.094 30.300 0.108 0.000 0.858 244 R HN 0.248 nan 8.270 nan 0.000 0.439 245 K N 0.226 120.596 120.400 -0.049 0.000 2.097 245 K HA -0.118 4.219 4.320 0.027 0.000 0.205 245 K C 2.101 178.633 176.600 -0.113 0.000 1.050 245 K CA 1.445 57.695 56.287 -0.060 0.000 0.938 245 K CB -0.061 32.420 32.500 -0.032 0.000 0.718 245 K HN 0.092 nan 8.250 nan 0.000 0.442 246 K N 0.805 121.099 120.400 -0.176 0.000 2.097 246 K HA -0.163 4.173 4.320 0.027 0.000 0.205 246 K C 2.277 178.696 176.600 -0.301 0.000 1.050 246 K CA 1.242 57.396 56.287 -0.221 0.000 0.938 246 K CB 0.118 32.474 32.500 -0.240 0.000 0.718 246 K HN 0.147 nan 8.250 nan 0.000 0.442 247 Q N -0.125 119.396 119.800 -0.465 0.000 2.119 247 Q HA -0.130 4.226 4.340 0.027 0.000 0.201 247 Q C 1.804 177.700 176.000 -0.173 0.000 0.972 247 Q CA 1.304 56.861 55.803 -0.409 0.000 0.847 247 Q CB -0.086 28.350 28.738 -0.503 0.000 0.903 247 Q HN 0.363 nan 8.270 nan 0.000 0.433 248 A N 0.895 123.645 122.820 -0.117 0.000 1.902 248 A HA -0.227 4.110 4.320 0.027 0.000 0.217 248 A C 1.823 179.376 177.584 -0.052 0.000 1.181 248 A CA 1.546 53.556 52.037 -0.044 0.000 0.623 248 A CB -0.556 18.422 19.000 -0.037 0.000 0.818 248 A HN 0.538 nan 8.150 nan 0.000 0.443 249 E N -0.471 119.682 120.200 -0.078 0.000 2.033 249 E HA -0.206 4.160 4.350 0.027 0.000 0.199 249 E C 2.320 178.879 176.600 -0.069 0.000 1.011 249 E CA 1.295 57.654 56.400 -0.069 0.000 0.815 249 E CB -0.269 29.385 29.700 -0.076 0.000 0.755 249 E HN 0.598 nan 8.360 nan 0.000 0.451 250 A N 0.455 123.221 122.820 -0.091 0.000 1.969 250 A HA -0.093 4.243 4.320 0.027 0.000 0.218 250 A C 2.384 179.909 177.584 -0.098 0.000 1.169 250 A CA 0.829 52.810 52.037 -0.093 0.000 0.635 250 A CB -0.356 18.576 19.000 -0.113 0.000 0.810 250 A HN 0.144 nan 8.150 nan 0.000 0.445 251 V N 0.091 119.946 119.914 -0.098 0.000 2.343 251 V HA -0.246 3.890 4.120 0.027 0.000 0.247 251 V C 2.509 178.582 176.094 -0.035 0.000 1.051 251 V CA 1.762 64.010 62.300 -0.087 0.000 1.036 251 V CB -0.625 31.188 31.823 -0.016 0.000 0.654 251 V HN 0.601 nan 8.190 nan 0.000 0.451 252 L N -0.222 120.990 121.223 -0.019 0.000 2.021 252 L HA -0.302 4.055 4.340 0.027 0.000 0.215 252 L C 2.675 179.531 176.870 -0.024 0.000 1.074 252 L CA 2.115 56.948 54.840 -0.012 0.000 0.760 252 L CB -0.563 41.484 42.059 -0.020 0.000 0.889 252 L HN 0.388 nan 8.230 nan 0.000 0.433 253 K N -0.720 119.658 120.400 -0.038 0.000 2.063 253 K HA -0.199 4.138 4.320 0.027 0.000 0.208 253 K C 1.924 178.499 176.600 -0.042 0.000 1.048 253 K CA 1.284 57.548 56.287 -0.038 0.000 0.928 253 K CB -0.095 32.380 32.500 -0.043 0.000 0.713 253 K HN 0.332 nan 8.250 nan 0.000 0.442 254 E N 0.718 120.884 120.200 -0.057 0.000 2.122 254 E HA -0.074 4.292 4.350 0.027 0.000 0.190 254 E C 2.034 178.606 176.600 -0.045 0.000 0.977 254 E CA 0.442 56.803 56.400 -0.065 0.000 0.820 254 E CB -0.115 29.523 29.700 -0.103 0.000 0.770 254 E HN 0.122 nan 8.360 nan 0.000 0.462 255 L N 0.901 122.111 121.223 -0.022 0.000 2.131 255 L HA -0.112 4.245 4.340 0.027 0.000 0.210 255 L C 2.167 179.039 176.870 0.004 0.000 1.092 255 L CA 0.996 55.847 54.840 0.019 0.000 0.759 255 L CB -0.215 41.891 42.059 0.079 0.000 0.903 255 L HN -0.114 nan 8.230 nan 0.000 0.435 256 V N 0.264 120.174 119.914 -0.008 0.000 2.626 256 V HA -0.242 3.895 4.120 0.027 0.000 0.252 256 V C 2.117 178.204 176.094 -0.011 0.000 1.067 256 V CA 2.033 64.328 62.300 -0.010 0.000 1.081 256 V CB -0.815 31.000 31.823 -0.014 0.000 0.686 256 V HN 0.654 nan 8.190 nan 0.000 0.468 257 K N -1.132 119.257 120.400 -0.019 0.000 2.358 257 K HA 0.179 4.516 4.320 0.027 0.000 0.200 257 K C 0.469 177.049 176.600 -0.033 0.000 1.030 257 K CA 0.002 56.277 56.287 -0.020 0.000 1.097 257 K CB 0.135 32.621 32.500 -0.023 0.000 0.862 257 K HN 0.272 nan 8.250 nan 0.000 0.534 258 T N 2.240 116.771 114.554 -0.039 0.000 2.919 258 T HA 0.032 4.398 4.350 0.027 0.000 0.302 258 T C 0.293 174.936 174.700 -0.096 0.000 1.031 258 T CA -0.151 61.908 62.100 -0.068 0.000 1.127 258 T CB 1.185 70.028 68.868 -0.041 0.000 0.952 258 T HN 0.128 nan 8.240 nan 0.000 0.540 259 D N 0.922 121.204 120.400 -0.197 0.000 2.338 259 D HA 0.109 4.766 4.640 0.027 0.000 0.224 259 D C 0.358 176.383 176.300 -0.458 0.000 0.967 259 D CA 0.728 54.513 54.000 -0.358 0.000 0.896 259 D CB 0.467 40.907 40.800 -0.600 0.000 1.028 259 D HN 0.297 nan 8.370 nan 0.000 0.493 260 I N 1.282 121.624 120.570 -0.380 0.000 2.439 260 I HA 0.420 4.606 4.170 0.027 0.000 0.285 260 I C -0.425 175.643 176.117 -0.082 0.000 1.021 260 I CA -1.107 60.051 61.300 -0.237 0.000 1.091 260 I CB 1.254 39.133 38.000 -0.200 0.000 1.242 260 I HN -0.242 nan 8.210 nan 0.000 0.439 261 A N 7.913 130.727 122.820 -0.009 0.000 2.288 261 A HA 0.829 5.165 4.320 0.027 0.000 0.320 261 A C -0.402 177.236 177.584 0.090 0.000 1.217 261 A CA -0.426 51.670 52.037 0.098 0.000 0.840 261 A CB 0.668 19.750 19.000 0.137 0.000 1.179 261 A HN 0.647 nan 8.150 nan 0.000 0.504 262 I N 3.085 123.742 120.570 0.145 0.000 2.382 262 I HA 0.301 4.487 4.170 0.027 0.000 0.285 262 I C 0.303 176.517 176.117 0.162 0.000 1.007 262 I CA -0.257 61.111 61.300 0.115 0.000 1.142 262 I CB 2.019 40.078 38.000 0.099 0.000 1.289 262 I HN 0.719 nan 8.210 nan 0.000 0.453 263 T N 0.772 115.374 114.554 0.080 0.000 2.794 263 T HA 0.430 4.796 4.350 0.027 0.000 0.280 263 T C 0.486 175.226 174.700 0.067 0.000 0.987 263 T CA -0.419 61.720 62.100 0.066 0.000 0.993 263 T CB 1.572 70.365 68.868 -0.125 0.000 0.939 263 T HN 0.693 nan 8.240 nan 0.000 0.449 264 T N -0.767 113.848 114.554 0.101 0.000 3.144 264 T HA 0.523 4.890 4.350 0.027 0.000 0.290 264 T C 0.682 175.435 174.700 0.088 0.000 0.966 264 T CA -0.027 62.125 62.100 0.087 0.000 0.907 264 T CB -0.090 68.836 68.868 0.096 0.000 1.152 264 T HN 1.000 nan 8.240 nan 0.000 0.532 265 A N 1.862 124.738 122.820 0.092 0.000 2.450 265 A HA 0.670 5.007 4.320 0.027 0.000 0.255 265 A C -0.527 177.099 177.584 0.071 0.000 1.096 265 A CA -0.164 51.929 52.037 0.093 0.000 0.778 265 A CB 0.072 19.138 19.000 0.110 0.000 1.031 265 A HN 0.422 nan 8.150 nan 0.000 0.494 266 L N 1.920 123.190 121.223 0.079 0.000 2.350 266 L HA 0.671 5.028 4.340 0.027 0.000 0.260 266 L C -0.478 176.428 176.870 0.060 0.000 1.015 266 L CA -0.328 54.550 54.840 0.063 0.000 0.821 266 L CB 1.922 44.025 42.059 0.072 0.000 1.370 266 L HN 0.648 nan 8.230 nan 0.000 0.416 267 I N 2.961 123.546 120.570 0.025 0.000 2.512 267 I HA 0.331 4.517 4.170 0.027 0.000 0.287 267 I C -2.190 173.893 176.117 -0.057 0.000 1.069 267 I CA -1.716 59.582 61.300 -0.003 0.000 1.056 267 I CB 2.210 40.209 38.000 -0.002 0.000 1.229 267 I HN 0.389 nan 8.210 nan 0.000 0.429 268 P HA -0.008 nan 4.420 nan 0.000 0.257 268 P C 0.895 178.123 177.300 -0.119 0.000 1.162 268 P CA 0.779 63.754 63.100 -0.209 0.000 0.762 268 P CB 0.286 31.749 31.700 -0.395 0.000 0.753 269 G N 1.452 110.201 108.800 -0.086 0.000 2.168 269 G HA2 -0.230 3.747 3.960 0.027 0.000 0.257 269 G HA3 -0.230 3.747 3.960 0.027 0.000 0.257 269 G C 0.059 174.938 174.900 -0.035 0.000 0.997 269 G CA 0.179 45.247 45.100 -0.054 0.000 0.708 269 G HN 0.579 nan 8.290 nan 0.000 0.520 270 K N -0.529 119.853 120.400 -0.030 0.000 2.509 270 K HA 0.572 4.908 4.320 0.027 0.000 0.266 270 K C -2.634 173.961 176.600 -0.009 0.000 0.987 270 K CA -1.926 54.351 56.287 -0.017 0.000 0.868 270 K CB 1.288 33.780 32.500 -0.014 0.000 1.421 270 K HN -0.031 nan 8.250 nan 0.000 0.444 271 P HA 0.106 nan 4.420 nan 0.000 0.270 271 P C -0.737 176.565 177.300 0.003 0.000 1.223 271 P CA -0.280 62.819 63.100 -0.001 0.000 0.785 271 P CB 0.293 31.992 31.700 -0.002 0.000 0.923 272 A N 3.529 126.352 122.820 0.005 0.000 2.483 272 A HA 0.359 4.695 4.320 0.027 0.000 0.238 272 A C -1.905 175.686 177.584 0.011 0.000 1.070 272 A CA -0.886 51.158 52.037 0.011 0.000 0.770 272 A CB -1.208 17.796 19.000 0.008 0.000 1.008 272 A HN 0.447 nan 8.150 nan 0.000 0.497 273 P HA 0.198 nan 4.420 nan 0.000 0.271 273 P C -0.625 176.681 177.300 0.010 0.000 1.216 273 P CA -0.112 63.005 63.100 0.029 0.000 0.776 273 P CB 0.728 32.462 31.700 0.056 0.000 0.881 274 V N 4.979 124.897 119.914 0.006 0.000 2.405 274 V HA 0.058 4.195 4.120 0.027 0.000 0.264 274 V C 1.568 177.646 176.094 -0.026 0.000 1.048 274 V CA 0.325 62.613 62.300 -0.021 0.000 0.966 274 V CB 0.065 31.878 31.823 -0.017 0.000 1.015 274 V HN 0.494 nan 8.190 nan 0.000 0.477 275 L N 5.167 126.336 121.223 -0.091 0.000 2.609 275 L HA 0.435 4.792 4.340 0.027 0.000 0.230 275 L C 0.372 177.100 176.870 -0.235 0.000 1.064 275 L CA 0.515 55.278 54.840 -0.128 0.000 0.873 275 L CB 0.445 42.390 42.059 -0.190 0.000 1.139 275 L HN 0.439 nan 8.230 nan 0.000 0.490 276 I N 0.968 121.379 120.570 -0.266 0.000 2.495 276 I HA 0.151 4.337 4.170 0.027 0.000 0.277 276 I C 0.386 176.431 176.117 -0.121 0.000 1.045 276 I CA -0.375 60.789 61.300 -0.227 0.000 1.135 276 I CB 1.590 39.404 38.000 -0.310 0.000 1.241 276 I HN 0.048 nan 8.210 nan 0.000 0.469 277 T N 0.084 114.592 114.554 -0.077 0.000 2.766 277 T HA 0.092 4.458 4.350 0.027 0.000 0.295 277 T C 1.113 175.785 174.700 -0.047 0.000 1.024 277 T CA -0.233 61.836 62.100 -0.052 0.000 1.018 277 T CB 1.680 70.525 68.868 -0.039 0.000 1.002 277 T HN 0.707 nan 8.240 nan 0.000 0.532 278 E N 0.234 120.417 120.200 -0.029 0.000 2.085 278 E HA -0.161 4.205 4.350 0.027 0.000 0.194 278 E C 1.109 177.665 176.600 -0.073 0.000 0.994 278 E CA 0.761 57.153 56.400 -0.014 0.000 0.801 278 E CB -0.016 29.699 29.700 0.026 0.000 0.743 278 E HN 0.732 nan 8.360 nan 0.000 0.453 282 T N 1.874 116.297 114.554 -0.218 0.000 2.803 282 T HA -0.009 4.357 4.350 0.027 0.000 0.269 282 T C 0.930 175.553 174.700 -0.128 0.000 1.052 282 T CA 2.106 64.023 62.100 -0.305 0.000 1.136 282 T CB -0.297 68.340 68.868 -0.385 0.000 0.864 282 T HN 0.669 nan 8.240 nan 0.000 0.467 286 P HA 0.071 nan 4.420 nan 0.000 0.268 286 P C 0.501 177.852 177.300 0.085 0.000 1.204 286 P CA 0.797 63.935 63.100 0.064 0.000 0.768 286 P CB 0.898 32.626 31.700 0.046 0.000 0.842 287 G N 1.587 110.448 108.800 0.101 0.000 2.213 287 G HA2 -0.211 3.766 3.960 0.027 0.000 0.226 287 G HA3 -0.211 3.766 3.960 0.027 0.000 0.226 287 G C 0.365 175.428 174.900 0.272 0.000 0.992 287 G CA -0.002 45.190 45.100 0.153 0.000 0.632 287 G HN 0.613 nan 8.290 nan 0.000 0.511 288 S N -0.503 115.304 115.700 0.179 0.000 2.593 288 S HA 0.563 5.050 4.470 0.027 0.000 0.269 288 S C 0.263 174.906 174.600 0.073 0.000 1.334 288 S CA 0.382 58.644 58.200 0.104 0.000 1.015 288 S CB 2.156 65.378 63.200 0.038 0.000 0.912 288 S HN 1.587 nan 8.310 nan 0.000 0.541 289 V N 2.901 122.810 119.914 -0.007 0.000 2.709 289 V HA 0.671 4.808 4.120 0.027 0.000 0.308 289 V C -1.265 174.820 176.094 -0.015 0.000 1.062 289 V CA -0.781 61.527 62.300 0.014 0.000 0.901 289 V CB 1.386 33.249 31.823 0.066 0.000 1.003 289 V HN 0.807 nan 8.190 nan 0.000 0.425 290 I N 6.856 127.424 120.570 -0.004 0.000 2.389 290 I HA 0.484 4.671 4.170 0.027 0.000 0.288 290 I C -0.709 175.400 176.117 -0.013 0.000 0.999 290 I CA -0.647 60.643 61.300 -0.017 0.000 1.129 290 I CB 1.899 39.876 38.000 -0.038 0.000 1.288 290 I HN 0.442 nan 8.210 nan 0.000 0.444 291 I N 5.231 125.801 120.570 0.001 0.000 2.330 291 I HA 0.184 4.371 4.170 0.027 0.000 0.286 291 I C -0.228 175.887 176.117 -0.003 0.000 1.025 291 I CA -0.187 61.117 61.300 0.007 0.000 1.197 291 I CB 1.004 39.028 38.000 0.040 0.000 1.358 291 I HN 0.511 nan 8.210 nan 0.000 0.467 292 D N 7.242 127.627 120.400 -0.025 0.000 2.479 292 D HA 0.203 4.859 4.640 0.027 0.000 0.218 292 D C 1.093 177.391 176.300 -0.002 0.000 1.131 292 D CA -0.238 53.746 54.000 -0.027 0.000 0.916 292 D CB 0.822 41.593 40.800 -0.048 0.000 1.022 292 D HN 0.428 nan 8.370 nan 0.000 0.515 293 L N 2.055 123.290 121.223 0.021 0.000 2.456 293 L HA -0.031 4.326 4.340 0.027 0.000 0.224 293 L C 1.849 178.739 176.870 0.033 0.000 1.148 293 L CA 0.597 55.459 54.840 0.038 0.000 0.825 293 L CB -0.065 42.027 42.059 0.055 0.000 0.937 293 L HN 0.352 nan 8.230 nan 0.000 0.450 294 A N -0.966 121.866 122.820 0.021 0.000 2.379 294 A HA 0.075 4.412 4.320 0.027 0.000 0.236 294 A C 2.019 179.607 177.584 0.006 0.000 1.272 294 A CA 0.109 52.157 52.037 0.019 0.000 0.886 294 A CB -0.128 18.882 19.000 0.017 0.000 0.962 294 A HN 0.131 nan 8.150 nan 0.000 0.504 295 V N 0.384 120.298 119.914 0.000 0.000 2.317 295 V HA -0.312 3.825 4.120 0.027 0.000 0.251 295 V C 2.072 178.164 176.094 -0.004 0.000 1.065 295 V CA 2.879 65.174 62.300 -0.008 0.000 1.049 295 V CB -0.387 31.427 31.823 -0.014 0.000 0.651 295 V HN 0.753 nan 8.190 nan 0.000 0.450 296 E N -0.127 120.076 120.200 0.004 0.000 2.268 296 E HA -0.018 4.348 4.350 0.027 0.000 0.195 296 E C 1.813 178.414 176.600 0.001 0.000 0.995 296 E CA 0.951 57.352 56.400 0.001 0.000 0.836 296 E CB -0.243 29.459 29.700 0.003 0.000 0.763 296 E HN 0.686 nan 8.360 nan 0.000 0.491 297 A N -0.097 122.726 122.820 0.005 0.000 2.370 297 A HA 0.396 4.732 4.320 0.027 0.000 0.238 297 A C 1.405 178.989 177.584 -0.000 0.000 1.289 297 A CA 0.604 52.644 52.037 0.005 0.000 0.885 297 A CB -0.089 18.919 19.000 0.012 0.000 0.961 297 A HN 0.297 nan 8.150 nan 0.000 0.499 298 G N -2.159 106.639 108.800 -0.004 0.000 2.218 298 G HA2 0.284 4.261 3.960 0.027 0.000 0.216 298 G HA3 0.284 4.261 3.960 0.027 0.000 0.216 298 G C 1.247 176.139 174.900 -0.013 0.000 0.994 298 G CA 0.300 45.395 45.100 -0.008 0.000 0.637 298 G HN 2.399 nan 8.290 nan 0.000 0.505 299 G N -0.455 108.337 108.800 -0.014 0.000 2.728 299 G HA2 0.010 3.986 3.960 0.027 0.000 0.686 299 G HA3 0.010 3.986 3.960 0.027 0.000 0.686 299 G C 0.204 175.084 174.900 -0.034 0.000 1.337 299 G CA 0.365 45.450 45.100 -0.025 0.000 0.861 299 G HN 0.812 nan 8.290 nan 0.000 0.597 300 N N -0.895 117.772 118.700 -0.054 0.000 2.422 300 N HA 0.048 4.805 4.740 0.027 0.000 0.181 300 N C 0.652 176.090 175.510 -0.120 0.000 1.080 300 N CA 1.155 54.155 53.050 -0.084 0.000 0.893 300 N CB 0.376 38.795 38.487 -0.113 0.000 0.973 300 N HN 0.811 nan 8.380 nan 0.000 0.456 301 C N 2.026 121.265 119.300 -0.102 0.000 2.340 301 C HA 0.430 4.906 4.460 0.027 0.000 0.323 301 C C -1.481 173.475 174.990 -0.057 0.000 1.260 301 C CA -1.961 56.999 59.018 -0.096 0.000 1.464 301 C CB 1.251 28.926 27.740 -0.107 0.000 2.156 301 C HN 0.110 nan 8.230 nan 0.000 0.476 302 P HA -0.082 nan 4.420 nan 0.000 0.221 302 P C 1.229 178.517 177.300 -0.020 0.000 1.145 302 P CA 1.352 64.436 63.100 -0.026 0.000 0.795 302 P CB 0.042 31.731 31.700 -0.019 0.000 0.775 303 L N -0.994 120.217 121.223 -0.019 0.000 2.492 303 L HA 0.018 4.374 4.340 0.027 0.000 0.223 303 L C 1.258 178.113 176.870 -0.025 0.000 1.132 303 L CA 0.140 54.972 54.840 -0.013 0.000 0.850 303 L CB -0.635 41.426 42.059 0.003 0.000 0.966 303 L HN 0.019 nan 8.230 nan 0.000 0.454 304 S N 0.126 115.806 115.700 -0.034 0.000 2.564 304 S HA 0.236 4.723 4.470 0.027 0.000 0.278 304 S C -0.173 174.406 174.600 -0.034 0.000 1.333 304 S CA -0.501 57.675 58.200 -0.040 0.000 1.048 304 S CB 1.167 64.339 63.200 -0.046 0.000 0.900 304 S HN 0.188 nan 8.310 nan 0.000 0.505 305 E N 2.113 122.291 120.200 -0.037 0.000 2.246 305 E HA 0.358 4.724 4.350 0.027 0.000 0.266 305 E C -2.855 173.727 176.600 -0.030 0.000 0.880 305 E CA -2.570 53.813 56.400 -0.029 0.000 0.762 305 E CB 1.788 31.473 29.700 -0.026 0.000 1.180 305 E HN 0.422 nan 8.360 nan 0.000 0.416 306 P HA -0.069 nan 4.420 nan 0.000 0.260 306 P C 0.715 178.011 177.300 -0.007 0.000 1.172 306 P CA 1.159 64.252 63.100 -0.012 0.000 0.760 306 P CB 0.333 32.029 31.700 -0.007 0.000 0.773 307 G N 2.112 110.914 108.800 0.003 0.000 2.179 307 G HA2 -0.258 3.719 3.960 0.027 0.000 0.260 307 G HA3 -0.258 3.719 3.960 0.027 0.000 0.260 307 G C 0.098 175.006 174.900 0.013 0.000 0.977 307 G CA 0.080 45.196 45.100 0.028 0.000 0.641 307 G HN 0.549 nan 8.290 nan 0.000 0.533 308 K N -0.637 119.742 120.400 -0.036 0.000 2.306 308 K HA 0.774 5.110 4.320 0.027 0.000 0.236 308 K C -0.420 176.113 176.600 -0.112 0.000 1.013 308 K CA -1.063 55.195 56.287 -0.047 0.000 0.857 308 K CB 1.951 34.431 32.500 -0.033 0.000 1.214 308 K HN 0.095 nan 8.250 nan 0.000 0.449 309 I N 2.142 122.666 120.570 -0.077 0.000 2.354 309 I HA 0.185 4.371 4.170 0.027 0.000 0.286 309 I C -0.695 175.397 176.117 -0.041 0.000 1.007 309 I CA -0.909 60.344 61.300 -0.078 0.000 1.167 309 I CB 1.571 39.547 38.000 -0.039 0.000 1.320 309 I HN 0.147 nan 8.210 nan 0.000 0.458 310 V N 7.458 127.345 119.914 -0.044 0.000 2.481 310 V HA 0.338 4.474 4.120 0.027 0.000 0.286 310 V C 0.075 176.152 176.094 -0.027 0.000 1.042 310 V CA -0.577 61.703 62.300 -0.034 0.000 0.928 310 V CB 2.075 33.876 31.823 -0.036 0.000 0.986 310 V HN 0.346 nan 8.190 nan 0.000 0.462 311 V N 5.424 125.320 119.914 -0.030 0.000 2.357 311 V HA 0.576 4.712 4.120 0.027 0.000 0.284 311 V C -0.143 175.913 176.094 -0.064 0.000 1.018 311 V CA -0.572 61.711 62.300 -0.028 0.000 0.841 311 V CB 1.385 33.197 31.823 -0.018 0.000 0.991 311 V HN 0.881 nan 8.190 nan 0.000 0.437 312 K N 2.869 123.226 120.400 -0.071 0.000 2.550 312 K HA 0.449 4.785 4.320 0.027 0.000 0.252 312 K C -0.423 176.098 176.600 -0.132 0.000 0.943 312 K CA -0.679 55.487 56.287 -0.202 0.000 0.806 312 K CB 0.883 33.224 32.500 -0.265 0.000 1.289 312 K HN 0.816 nan 8.250 nan 0.000 0.435 313 H N 1.151 120.221 119.070 -0.001 0.000 2.862 313 H HA -0.175 4.397 4.556 0.026 0.000 0.290 313 H C 0.643 175.974 175.328 0.006 0.000 1.211 313 H CA 1.406 57.455 56.048 0.001 0.000 1.140 313 H CB -1.506 28.255 29.762 -0.003 0.000 1.341 313 H HN 1.142 nan 8.280 nan 0.000 0.392 314 G N -1.167 107.670 108.800 0.062 0.000 2.155 314 G HA2 -0.292 3.684 3.960 0.027 0.000 0.257 314 G HA3 -0.292 3.684 3.960 0.027 0.000 0.257 314 G C 0.268 175.206 174.900 0.062 0.000 0.983 314 G CA 0.431 45.563 45.100 0.053 0.000 0.676 314 G HN 0.526 nan 8.290 nan 0.000 0.528 315 V N 0.224 120.176 119.914 0.064 0.000 2.513 315 V HA 0.488 4.624 4.120 0.027 0.000 0.299 315 V C 0.444 176.562 176.094 0.040 0.000 1.035 315 V CA -0.987 61.350 62.300 0.061 0.000 0.889 315 V CB 1.900 33.764 31.823 0.067 0.000 0.988 315 V HN 0.248 nan 8.190 nan 0.000 0.440 316 K N 4.025 124.452 120.400 0.045 0.000 2.262 316 K HA 0.529 4.866 4.320 0.027 0.000 0.282 316 K C -1.156 175.450 176.600 0.010 0.000 1.066 316 K CA -0.364 55.940 56.287 0.029 0.000 0.901 316 K CB 0.989 33.520 32.500 0.052 0.000 1.089 316 K HN 0.445 nan 8.250 nan 0.000 0.476 317 I N 3.837 124.400 120.570 -0.012 0.000 2.330 317 I HA 0.097 4.284 4.170 0.027 0.000 0.286 317 I C -0.414 175.665 176.117 -0.063 0.000 1.025 317 I CA -0.589 60.693 61.300 -0.031 0.000 1.197 317 I CB 1.372 39.354 38.000 -0.030 0.000 1.358 317 I HN 0.179 nan 8.210 nan 0.000 0.467 318 V N 5.253 125.119 119.914 -0.080 0.000 2.432 318 V HA 0.611 4.748 4.120 0.027 0.000 0.275 318 V C 0.920 176.901 176.094 -0.188 0.000 1.043 318 V CA -0.321 61.875 62.300 -0.173 0.000 0.925 318 V CB 1.183 32.920 31.823 -0.143 0.000 0.985 318 V HN 0.895 nan 8.190 nan 0.000 0.466 319 G N 2.880 111.530 108.800 -0.250 0.000 4.904 319 G HA2 0.303 4.280 3.960 0.027 0.000 0.265 319 G HA3 0.303 4.280 3.960 0.027 0.000 0.265 319 G C -0.191 174.642 174.900 -0.113 0.000 1.227 319 G CA -0.469 44.548 45.100 -0.140 0.000 0.926 319 G HN 0.813 nan 8.290 nan 0.000 0.581 320 H N 1.091 120.162 119.070 0.001 0.000 2.948 320 H HA 0.269 4.837 4.556 0.019 0.000 0.351 320 H C 1.260 176.584 175.328 -0.006 0.000 1.079 320 H CA 1.049 57.094 56.048 -0.004 0.000 1.407 320 H CB 0.938 30.696 29.762 -0.008 0.000 1.373 320 H HN 0.325 nan 8.280 nan 0.000 0.605 321 T N 0.076 114.704 114.554 0.123 0.000 2.918 321 T HA 0.100 4.466 4.350 0.027 0.000 0.283 321 T C 0.611 175.337 174.700 0.043 0.000 1.001 321 T CA -1.001 61.133 62.100 0.056 0.000 1.041 321 T CB 0.795 69.680 68.868 0.028 0.000 1.028 321 T HN 0.784 nan 8.240 nan 0.000 0.511 322 N N 0.598 119.309 118.700 0.018 0.000 2.669 322 N HA -0.158 4.599 4.740 0.027 0.000 0.266 322 N C 0.710 176.225 175.510 0.009 0.000 1.024 322 N CA 0.667 53.718 53.050 0.001 0.000 0.766 322 N CB -1.411 37.063 38.487 -0.023 0.000 0.898 322 N HN 0.568 nan 8.380 nan 0.000 0.548 323 V N 1.080 121.013 119.914 0.032 0.000 2.332 323 V HA -0.164 3.972 4.120 0.027 0.000 0.248 323 V C -0.459 175.651 176.094 0.027 0.000 1.055 323 V CA 2.188 64.510 62.300 0.036 0.000 1.038 323 V CB -0.898 30.963 31.823 0.063 0.000 0.651 323 V HN 0.422 nan 8.190 nan 0.000 0.450 324 P HA -0.164 nan 4.420 nan 0.000 0.216 324 P C 2.017 179.321 177.300 0.007 0.000 1.150 324 P CA 1.910 65.031 63.100 0.035 0.000 0.843 324 P CB -0.099 31.629 31.700 0.047 0.000 0.787 325 S N -1.152 114.538 115.700 -0.017 0.000 2.474 325 S HA -0.074 4.412 4.470 0.027 0.000 0.235 325 S C 1.679 176.255 174.600 -0.040 0.000 0.997 325 S CA 0.677 58.854 58.200 -0.038 0.000 0.949 325 S CB -0.599 62.571 63.200 -0.050 0.000 0.766 325 S HN 0.063 nan 8.310 nan 0.000 0.517 326 R N 0.062 120.538 120.500 -0.040 0.000 2.307 326 R HA 0.093 4.449 4.340 0.027 0.000 0.199 326 R C 0.407 176.695 176.300 -0.020 0.000 1.000 326 R CA 0.652 56.717 56.100 -0.059 0.000 1.023 326 R CB 0.185 30.426 30.300 -0.098 0.000 0.908 326 R HN 0.292 nan 8.270 nan 0.000 0.473 327 V N -0.447 119.471 119.914 0.006 0.000 2.838 327 V HA 0.258 4.395 4.120 0.027 0.000 0.363 327 V C 1.179 177.272 176.094 -0.002 0.000 1.324 327 V CA 0.031 62.344 62.300 0.020 0.000 1.220 327 V CB 0.608 32.463 31.823 0.053 0.000 1.328 327 V HN 0.167 nan 8.190 nan 0.000 0.595 328 A N 1.201 124.011 122.820 -0.016 0.000 1.986 328 A HA -0.112 4.225 4.320 0.027 0.000 0.220 328 A C 2.261 179.834 177.584 -0.018 0.000 1.171 328 A CA 2.241 54.263 52.037 -0.024 0.000 0.640 328 A CB -0.181 18.797 19.000 -0.036 0.000 0.811 328 A HN 0.818 nan 8.150 nan 0.000 0.451 329 A N -1.333 121.477 122.820 -0.016 0.000 2.167 329 A HA 0.014 4.350 4.320 0.027 0.000 0.214 329 A C 1.614 179.191 177.584 -0.013 0.000 1.151 329 A CA 1.563 53.592 52.037 -0.013 0.000 0.735 329 A CB -0.206 18.785 19.000 -0.014 0.000 0.802 329 A HN 0.420 nan 8.150 nan 0.000 0.467 330 D N -0.923 119.466 120.400 -0.018 0.000 2.394 330 D HA 0.227 4.883 4.640 0.027 0.000 0.226 330 D C 2.196 178.497 176.300 0.001 0.000 0.990 330 D CA 1.011 54.998 54.000 -0.022 0.000 0.902 330 D CB -0.087 40.679 40.800 -0.057 0.000 1.038 330 D HN 0.288 nan 8.370 nan 0.000 0.499 331 A N 0.480 123.306 122.820 0.010 0.000 1.933 331 A HA -0.140 4.197 4.320 0.027 0.000 0.218 331 A C 2.313 179.937 177.584 0.066 0.000 1.175 331 A CA 1.810 53.871 52.037 0.039 0.000 0.628 331 A CB -0.456 18.559 19.000 0.026 0.000 0.814 331 A HN 0.153 nan 8.150 nan 0.000 0.444 332 S N 0.297 116.016 115.700 0.031 0.000 2.345 332 S HA -0.078 4.408 4.470 0.027 0.000 0.220 332 S C -0.297 174.355 174.600 0.086 0.000 1.031 332 S CA 1.507 59.732 58.200 0.041 0.000 0.996 332 S CB -1.179 62.023 63.200 0.003 0.000 0.882 332 S HN 0.545 nan 8.310 nan 0.000 0.445 333 P HA -0.051 nan 4.420 nan 0.000 0.216 333 P C 1.336 178.672 177.300 0.061 0.000 1.150 333 P CA 1.002 64.138 63.100 0.060 0.000 0.837 333 P CB -0.192 31.529 31.700 0.034 0.000 0.786 334 L N -2.533 118.725 121.223 0.060 0.000 2.072 334 L HA -0.082 4.274 4.340 0.027 0.000 0.205 334 L C 2.631 179.527 176.870 0.044 0.000 1.079 334 L CA 1.097 55.960 54.840 0.038 0.000 0.752 334 L CB -0.876 41.200 42.059 0.028 0.000 0.906 334 L HN -0.133 nan 8.230 nan 0.000 0.436 335 F N 0.851 120.768 119.950 -0.055 0.000 2.134 335 F HA -0.241 4.291 4.527 0.010 0.000 0.299 335 F C 2.512 178.225 175.800 -0.145 0.000 1.097 335 F CA 1.366 59.313 58.000 -0.089 0.000 1.264 335 F CB -0.109 38.854 39.000 -0.062 0.000 1.001 335 F HN 0.005 nan 8.300 nan 0.000 0.479 336 A N 0.029 122.943 122.820 0.157 0.000 1.908 336 A HA -0.236 4.100 4.320 0.027 0.000 0.218 336 A C 2.228 179.765 177.584 -0.077 0.000 1.181 336 A CA 1.935 54.001 52.037 0.049 0.000 0.627 336 A CB -0.673 18.425 19.000 0.163 0.000 0.818 336 A HN 0.425 nan 8.150 nan 0.000 0.445 337 K N -0.510 119.869 120.400 -0.034 0.000 2.148 337 K HA -0.095 4.242 4.320 0.027 0.000 0.204 337 K C 1.686 178.216 176.600 -0.118 0.000 1.050 337 K CA 1.078 57.339 56.287 -0.042 0.000 0.942 337 K CB -0.198 32.294 32.500 -0.013 0.000 0.724 337 K HN 0.416 nan 8.250 nan 0.000 0.446 338 N N 1.278 119.859 118.700 -0.199 0.000 2.104 338 N HA -0.151 4.606 4.740 0.027 0.000 0.190 338 N C 1.890 177.215 175.510 -0.308 0.000 1.024 338 N CA 1.120 54.011 53.050 -0.265 0.000 0.853 338 N CB -0.260 37.980 38.487 -0.411 0.000 1.008 338 N HN 0.137 nan 8.380 nan 0.000 0.424 339 L N 0.281 121.198 121.223 -0.511 0.000 2.046 339 L HA -0.135 4.221 4.340 0.027 0.000 0.208 339 L C 2.329 178.973 176.870 -0.376 0.000 1.077 339 L CA 0.597 55.005 54.840 -0.720 0.000 0.747 339 L CB -0.419 40.644 42.059 -1.659 0.000 0.896 339 L HN 0.118 nan 8.230 nan 0.000 0.432 340 L N 0.165 121.259 121.223 -0.214 0.000 2.046 340 L HA -0.189 4.168 4.340 0.027 0.000 0.208 340 L C 2.254 179.173 176.870 0.081 0.000 1.077 340 L CA 1.750 56.673 54.840 0.138 0.000 0.747 340 L CB -0.688 41.475 42.059 0.173 0.000 0.896 340 L HN 0.248 nan 8.230 nan 0.000 0.432 341 N N -0.929 117.782 118.700 0.018 0.000 2.244 341 N HA -0.215 4.541 4.740 0.027 0.000 0.183 341 N C 1.743 177.289 175.510 0.061 0.000 1.016 341 N CA 1.504 54.567 53.050 0.022 0.000 0.866 341 N CB -0.505 37.980 38.487 -0.004 0.000 0.980 341 N HN 0.448 nan 8.380 nan 0.000 0.430 342 F N 0.925 120.826 119.950 -0.082 0.000 2.206 342 F HA 0.038 4.587 4.527 0.037 0.000 0.298 342 F C 1.926 177.756 175.800 0.051 0.000 1.090 342 F CA 0.501 58.471 58.000 -0.051 0.000 1.323 342 F CB -0.165 38.758 39.000 -0.129 0.000 1.028 342 F HN -0.065 nan 8.300 nan 0.000 0.492 343 L N -0.199 121.021 121.223 -0.005 0.000 2.127 343 L HA -0.007 4.349 4.340 0.027 0.000 0.203 343 L C 2.263 179.150 176.870 0.028 0.000 1.080 343 L CA 1.951 56.797 54.840 0.010 0.000 0.768 343 L CB -1.229 40.982 42.059 0.254 0.000 0.924 343 L HN 0.097 nan 8.230 nan 0.000 0.444 344 T N 1.071 115.644 114.554 0.032 0.000 2.620 344 T HA -0.177 4.190 4.350 0.027 0.000 0.267 344 T C -0.433 174.209 174.700 -0.096 0.000 1.044 344 T CA 2.385 64.491 62.100 0.011 0.000 1.161 344 T CB -1.305 67.575 68.868 0.020 0.000 0.862 344 T HN 0.300 nan 8.240 nan 0.000 0.438 345 P HA -0.102 nan 4.420 nan 0.000 0.218 345 P C 1.020 178.023 177.300 -0.495 0.000 1.146 345 P CA 1.135 63.987 63.100 -0.413 0.000 0.813 345 P CB -0.146 31.189 31.700 -0.609 0.000 0.778 346 H N -2.186 116.825 119.070 -0.097 0.000 2.539 346 H HA 0.169 4.741 4.556 0.027 0.000 0.269 346 H C 0.448 175.759 175.328 -0.028 0.000 0.980 346 H CA 0.038 56.036 56.048 -0.083 0.000 1.152 346 H CB -0.054 29.618 29.762 -0.150 0.000 1.407 346 H HN 0.012 nan 8.280 nan 0.000 0.564 347 V N 2.277 122.225 119.914 0.057 0.000 2.583 347 V HA 0.016 4.152 4.120 0.027 0.000 0.287 347 V C 0.642 176.739 176.094 0.004 0.000 1.051 347 V CA -0.361 61.974 62.300 0.059 0.000 1.010 347 V CB 2.094 33.988 31.823 0.118 0.000 0.988 347 V HN 0.232 nan 8.190 nan 0.000 0.478 348 D N 4.009 124.396 120.400 -0.020 0.000 2.464 348 D HA 0.246 4.903 4.640 0.027 0.000 0.243 348 D C 0.828 177.093 176.300 -0.060 0.000 1.104 348 D CA -0.450 53.530 54.000 -0.033 0.000 0.883 348 D CB 1.058 41.843 40.800 -0.025 0.000 1.050 348 D HN 0.493 nan 8.370 nan 0.000 0.524 349 K N 1.913 122.281 120.400 -0.053 0.000 2.044 349 K HA -0.205 4.132 4.320 0.027 0.000 0.210 349 K C 1.285 177.844 176.600 -0.068 0.000 1.049 349 K CA 1.507 57.754 56.287 -0.067 0.000 0.927 349 K CB 0.134 32.610 32.500 -0.040 0.000 0.713 349 K HN 0.330 nan 8.250 nan 0.000 0.443 350 D N -0.072 120.299 120.400 -0.048 0.000 2.144 350 D HA -0.113 4.544 4.640 0.027 0.000 0.200 350 D C 1.835 178.106 176.300 -0.048 0.000 0.978 350 D CA 1.628 55.602 54.000 -0.043 0.000 0.833 350 D CB 0.186 40.967 40.800 -0.030 0.000 0.961 350 D HN 0.308 nan 8.370 nan 0.000 0.470 351 T N -2.849 111.674 114.554 -0.050 0.000 3.067 351 T HA 0.052 4.419 4.350 0.027 0.000 0.257 351 T C 0.834 175.492 174.700 -0.071 0.000 1.105 351 T CA 0.010 62.081 62.100 -0.049 0.000 1.104 351 T CB -0.164 68.682 68.868 -0.037 0.000 0.925 351 T HN 0.107 nan 8.240 nan 0.000 0.498 352 K N 2.232 122.571 120.400 -0.102 0.000 3.150 352 K HA -0.135 4.201 4.320 0.027 0.000 0.267 352 K C -0.382 176.129 176.600 -0.147 0.000 1.028 352 K CA 0.794 56.984 56.287 -0.162 0.000 0.753 352 K CB -2.233 30.175 32.500 -0.153 0.000 1.288 352 K HN 0.823 nan 8.250 nan 0.000 0.473 353 T N -2.195 112.293 114.554 -0.110 0.000 2.907 353 T HA 0.639 5.005 4.350 0.027 0.000 0.292 353 T C -0.631 174.046 174.700 -0.039 0.000 1.043 353 T CA -1.203 60.859 62.100 -0.064 0.000 1.003 353 T CB 2.195 71.045 68.868 -0.030 0.000 1.084 353 T HN 0.128 nan 8.240 nan 0.000 0.483 354 L N 2.970 124.197 121.223 0.006 0.000 2.301 354 L HA 0.682 5.039 4.340 0.027 0.000 0.278 354 L C -0.861 176.042 176.870 0.055 0.000 1.022 354 L CA -0.407 54.469 54.840 0.060 0.000 0.854 354 L CB 0.447 42.578 42.059 0.120 0.000 1.226 354 L HN 0.734 nan 8.230 nan 0.000 0.429 358 L N 2.555 123.796 121.223 0.031 0.000 2.127 358 L HA -0.184 4.172 4.340 0.027 0.000 0.211 358 L C 1.903 178.801 176.870 0.048 0.000 1.089 358 L CA 1.340 56.206 54.840 0.043 0.000 0.757 358 L CB -0.060 42.022 42.059 0.039 0.000 0.899 358 L HN 0.695 nan 8.230 nan 0.000 0.434 359 E N -0.767 119.460 120.200 0.045 0.000 2.427 359 E HA -0.110 4.256 4.350 0.027 0.000 0.196 359 E C 0.483 177.116 176.600 0.055 0.000 1.028 359 E CA 0.126 56.552 56.400 0.044 0.000 0.864 359 E CB -0.598 29.122 29.700 0.035 0.000 0.813 359 E HN 0.327 nan 8.360 nan 0.000 0.514 360 D N 2.083 122.526 120.400 0.073 0.000 2.401 360 D HA -0.037 4.619 4.640 0.027 0.000 0.254 360 D C 0.575 176.932 176.300 0.095 0.000 1.192 360 D CA 0.141 54.198 54.000 0.095 0.000 0.885 360 D CB 0.901 41.796 40.800 0.159 0.000 1.147 360 D HN 0.039 nan 8.370 nan 0.000 0.478 361 E N 1.344 121.595 120.200 0.085 0.000 2.118 361 E HA -0.205 4.162 4.350 0.027 0.000 0.195 361 E C 1.867 178.539 176.600 0.119 0.000 0.992 361 E CA 1.740 58.191 56.400 0.085 0.000 0.804 361 E CB 0.063 29.801 29.700 0.064 0.000 0.741 361 E HN 0.696 nan 8.360 nan 0.000 0.458 362 T N -1.352 113.298 114.554 0.160 0.000 2.867 362 T HA -0.091 4.276 4.350 0.027 0.000 0.268 362 T C 2.064 176.965 174.700 0.336 0.000 1.057 362 T CA 0.982 63.230 62.100 0.247 0.000 1.136 362 T CB -0.415 68.666 68.868 0.355 0.000 0.874 362 T HN -0.036 nan 8.240 nan 0.000 0.466 363 V N 2.707 122.772 119.914 0.253 0.000 2.307 363 V HA -0.132 4.004 4.120 0.027 0.000 0.245 363 V C 3.237 179.494 176.094 0.271 0.000 1.045 363 V CA 2.006 64.449 62.300 0.239 0.000 1.024 363 V CB -0.987 30.858 31.823 0.036 0.000 0.651 363 V HN 0.778 nan 8.190 nan 0.000 0.449 364 S N 1.020 116.821 115.700 0.168 0.000 2.402 364 S HA -0.064 4.423 4.470 0.027 0.000 0.229 364 S C 2.025 176.696 174.600 0.119 0.000 1.021 364 S CA 1.353 59.627 58.200 0.124 0.000 0.974 364 S CB -0.699 62.547 63.200 0.077 0.000 0.800 364 S HN 0.540 nan 8.310 nan 0.000 0.484 365 G N 0.020 108.895 108.800 0.125 0.000 2.484 365 G HA2 0.016 3.992 3.960 0.027 0.000 0.218 365 G HA3 0.016 3.992 3.960 0.027 0.000 0.218 365 G C 1.381 176.358 174.900 0.128 0.000 1.130 365 G CA 1.127 46.291 45.100 0.106 0.000 0.784 365 G HN 0.551 nan 8.290 nan 0.000 0.543 366 T N -0.986 113.662 114.554 0.157 0.000 2.990 366 T HA 0.102 4.468 4.350 0.027 0.000 0.249 366 T C 1.010 175.824 174.700 0.191 0.000 1.039 366 T CA -0.276 61.908 62.100 0.141 0.000 1.036 366 T CB -0.094 68.812 68.868 0.064 0.000 0.994 366 T HN 0.187 nan 8.240 nan 0.000 0.489 367 C N 3.843 123.281 119.300 0.230 0.000 2.627 367 C HA 0.382 4.859 4.460 0.027 0.000 0.404 367 C C 2.089 177.074 174.990 -0.008 0.000 1.340 367 C CA -0.355 58.644 59.018 -0.031 0.000 1.758 367 C CB -0.803 26.905 27.740 -0.052 0.000 2.501 367 C HN 0.455 nan 8.230 nan 0.000 0.588 368 V N 3.298 123.171 119.914 -0.069 0.000 3.523 368 V HA 0.353 4.490 4.120 0.027 0.000 0.255 368 V C 0.738 176.820 176.094 -0.021 0.000 1.226 368 V CA 0.844 63.148 62.300 0.006 0.000 1.092 368 V CB -0.349 31.459 31.823 -0.025 0.000 0.817 368 V HN 0.844 nan 8.190 nan 0.000 0.458 369 T N 0.814 115.315 114.554 -0.088 0.000 2.982 369 T HA 0.579 4.946 4.350 0.027 0.000 0.321 369 T C -1.431 173.204 174.700 -0.107 0.000 1.229 369 T CA -0.581 61.479 62.100 -0.067 0.000 1.044 369 T CB 2.028 70.871 68.868 -0.042 0.000 1.184 369 T HN 0.637 nan 8.240 nan 0.000 0.477 370 R N 3.475 123.934 120.500 -0.067 0.000 2.508 370 R HA 0.388 4.744 4.340 0.027 0.000 0.283 370 R C -1.188 175.098 176.300 -0.024 0.000 1.120 370 R CA -0.199 55.864 56.100 -0.062 0.000 0.958 370 R CB 1.043 31.306 30.300 -0.062 0.000 1.215 370 R HN 0.817 nan 8.270 nan 0.000 0.427 371 D N 3.089 123.481 120.400 -0.013 0.000 2.708 371 D HA -0.178 4.478 4.640 0.027 0.000 0.236 371 D C 0.702 177.002 176.300 -0.001 0.000 1.146 371 D CA 2.486 56.486 54.000 -0.000 0.000 0.662 371 D CB -0.931 39.872 40.800 0.006 0.000 1.059 371 D HN 1.100 nan 8.370 nan 0.000 0.428 372 G N -2.075 106.722 108.800 -0.004 0.000 2.159 372 G HA2 0.063 4.039 3.960 0.027 0.000 0.256 372 G HA3 0.063 4.039 3.960 0.027 0.000 0.256 372 G C 0.305 175.204 174.900 -0.003 0.000 0.977 372 G CA 0.536 45.635 45.100 -0.002 0.000 0.652 372 G HN 1.475 nan 8.290 nan 0.000 0.531 373 A N -0.122 122.695 122.820 -0.006 0.000 2.343 373 A HA 0.798 5.134 4.320 0.027 0.000 0.308 373 A C 0.163 177.743 177.584 -0.006 0.000 1.092 373 A CA -0.632 51.403 52.037 -0.004 0.000 0.751 373 A CB 1.044 20.043 19.000 -0.002 0.000 1.203 373 A HN 0.675 nan 8.150 nan 0.000 0.452 374 I N 2.800 123.370 120.570 0.000 0.000 2.710 374 I HA 0.032 4.219 4.170 0.027 0.000 0.286 374 I C 0.955 177.079 176.117 0.010 0.000 1.181 374 I CA 0.221 61.525 61.300 0.007 0.000 1.430 374 I CB 1.171 39.181 38.000 0.017 0.000 1.367 374 I HN 0.496 nan 8.210 nan 0.000 0.577 375 V N 4.424 124.348 119.914 0.017 0.000 2.806 375 V HA -0.055 4.082 4.120 0.027 0.000 0.239 375 V C 0.684 176.800 176.094 0.036 0.000 1.113 375 V CA 0.244 62.553 62.300 0.015 0.000 1.137 375 V CB -0.374 31.450 31.823 0.002 0.000 0.865 375 V HN 0.729 nan 8.190 nan 0.000 0.482 376 H N 3.363 122.421 119.070 -0.020 0.000 3.004 376 H HA 0.056 4.632 4.556 0.033 0.000 0.316 376 H C -1.338 173.985 175.328 -0.009 0.000 1.014 376 H CA -1.040 55.002 56.048 -0.012 0.000 1.454 376 H CB 1.291 31.044 29.762 -0.014 0.000 1.472 376 H HN 0.082 nan 8.280 nan 0.000 0.571 377 P HA -0.235 nan 4.420 nan 0.000 0.217 377 P C 0.746 178.089 177.300 0.072 0.000 1.148 377 P CA 1.792 64.854 63.100 -0.064 0.000 0.828 377 P CB 0.103 31.713 31.700 -0.150 0.000 0.783 378 A N -0.867 122.121 122.820 0.280 0.000 2.169 378 A HA 0.037 4.374 4.320 0.027 0.000 0.212 378 A C 1.949 179.613 177.584 0.133 0.000 1.153 378 A CA 0.644 52.808 52.037 0.210 0.000 0.756 378 A CB -0.786 18.356 19.000 0.236 0.000 0.813 378 A HN 0.068 nan 8.150 nan 0.000 0.471 379 L N 0.873 122.187 121.223 0.151 0.000 2.607 379 L HA 0.068 4.425 4.340 0.027 0.000 0.228 379 L C 1.174 178.070 176.870 0.044 0.000 1.123 379 L CA 1.000 55.877 54.840 0.063 0.000 0.890 379 L CB -1.420 40.664 42.059 0.042 0.000 1.103 379 L HN 0.509 nan 8.230 nan 0.000 0.468 380 T N -1.185 113.396 114.554 0.046 0.000 2.900 380 T HA 0.522 4.889 4.350 0.027 0.000 0.307 380 T C 0.534 175.245 174.700 0.018 0.000 1.065 380 T CA 0.225 62.340 62.100 0.026 0.000 1.105 380 T CB 2.093 70.972 68.868 0.020 0.000 0.979 380 T HN 0.374 nan 8.240 nan 0.000 0.544 381 G N 1.047 109.854 108.800 0.012 0.000 2.345 381 G HA2 0.347 4.324 3.960 0.027 0.000 0.285 381 G HA3 0.347 4.324 3.960 0.027 0.000 0.285 381 G C -1.824 173.080 174.900 0.006 0.000 1.297 381 G CA -1.060 44.045 45.100 0.009 0.000 0.875 381 G HN 0.846 nan 8.290 nan 0.000 0.506 382 Q N -0.506 119.296 119.800 0.005 0.000 2.214 382 Q HA 0.558 4.914 4.340 0.027 0.000 0.251 382 Q C 0.712 176.714 176.000 0.003 0.000 0.936 382 Q CA -0.362 55.443 55.803 0.003 0.000 0.894 382 Q CB 1.847 30.587 28.738 0.003 0.000 1.252 382 Q HN 0.886 nan 8.270 nan 0.000 0.448 383 G N 0.172 108.974 108.800 0.002 0.000 2.636 383 G HA2 0.386 4.362 3.960 0.027 0.000 0.246 383 G HA3 0.386 4.362 3.960 0.027 0.000 0.246 383 G C -0.418 174.483 174.900 0.001 0.000 1.216 383 G CA -0.070 45.032 45.100 0.002 0.000 0.854 383 G HN 0.645 nan 8.290 nan 0.000 0.572 384 A N 0.000 122.821 122.820 0.001 0.000 2.254 384 A HA 0.000 4.336 4.320 0.027 0.000 0.244 384 A CA 0.000 52.037 52.037 0.001 0.000 0.836 384 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486