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 3l49_1_A DATA FIRST_RESID 28 DATA SEQUENCE SLEGKTIGIT AIGTDHDWDL KAYQAQIAEI ERLGGTAIAL DAGRNDQTQV DATA SEQUENCE SQIQTLIAQK PDAIIEQLGN LDVLNPWLQK INDAGIPLFT VDTATPHAIN DATA SEQUENCE NTTSNNYSIG AELALQMVAD LGGKGNVLVF NGFYSVPVcK IRYDQMKYVL DATA SEQUENCE EAFPDVKIIE PELRDVIPNT IQSAYSNVTD MLTKYPNEGD VGAIWAcWDV DATA SEQUENCE PMIGATQALQ AAGRTDIRTY GVDGSPEFVE MVADPESPAG AVAAQQPSEI DATA SEQUENCE GKLAVQNVAR HLAGQEVKPF TFAPAVLITK EN 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.583 174.600 -0.028 0.000 1.055 28 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 28 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 29 L N 3.048 124.254 121.223 -0.029 0.000 3.122 29 L HA 0.493 4.831 4.340 -0.003 0.000 0.274 29 L C 1.348 178.204 176.870 -0.023 0.000 1.222 29 L CA 0.707 55.529 54.840 -0.030 0.000 1.028 29 L CB 0.459 42.493 42.059 -0.041 0.000 1.386 29 L HN 0.579 nan 8.230 nan 0.000 0.578 30 E N -0.739 119.449 120.200 -0.020 0.000 2.118 30 E HA -0.134 4.215 4.350 -0.003 0.000 0.195 30 E C 1.494 178.086 176.600 -0.013 0.000 0.992 30 E CA 1.595 57.985 56.400 -0.017 0.000 0.804 30 E CB -0.324 29.367 29.700 -0.015 0.000 0.741 30 E HN 0.291 nan 8.360 nan 0.000 0.458 31 G N 0.337 109.131 108.800 -0.011 0.000 3.707 31 G HA2 0.155 4.114 3.960 -0.003 0.000 0.286 31 G HA3 0.155 4.114 3.960 -0.003 0.000 0.286 31 G C -0.418 174.479 174.900 -0.005 0.000 1.112 31 G CA -0.650 44.446 45.100 -0.007 0.000 0.861 31 G HN -0.085 nan 8.290 nan 0.000 0.534 32 K N 0.258 120.653 120.400 -0.008 0.000 2.328 32 K HA 0.603 4.921 4.320 -0.003 0.000 0.246 32 K C -1.046 175.549 176.600 -0.008 0.000 0.955 32 K CA -0.527 55.757 56.287 -0.004 0.000 0.817 32 K CB 1.980 34.477 32.500 -0.005 0.000 1.208 32 K HN -0.037 nan 8.250 nan 0.000 0.432 33 T N 2.122 116.676 114.554 -0.001 0.000 2.809 33 T HA 0.480 4.828 4.350 -0.003 0.000 0.284 33 T C -0.188 174.512 174.700 -0.000 0.000 0.992 33 T CA -0.692 61.406 62.100 -0.004 0.000 0.957 33 T CB 0.676 69.546 68.868 0.002 0.000 0.942 33 T HN 0.254 nan 8.240 nan 0.000 0.439 34 I N 2.860 123.421 120.570 -0.014 0.000 2.389 34 I HA 0.441 4.609 4.170 -0.003 0.000 0.288 34 I C 0.912 177.020 176.117 -0.015 0.000 0.999 34 I CA -0.768 60.524 61.300 -0.013 0.000 1.129 34 I CB 1.078 39.053 38.000 -0.042 0.000 1.288 34 I HN 0.732 nan 8.210 nan 0.000 0.444 35 G N 6.737 115.542 108.800 0.007 0.000 2.415 35 G HA2 0.643 4.602 3.960 -0.003 0.000 0.269 35 G HA3 0.643 4.602 3.960 -0.003 0.000 0.269 35 G C -0.476 174.429 174.900 0.008 0.000 1.209 35 G CA -0.339 44.767 45.100 0.009 0.000 0.835 35 G HN 0.516 nan 8.290 nan 0.000 0.534 36 I N 0.841 121.409 120.570 -0.004 0.000 2.406 36 I HA 0.324 4.493 4.170 -0.003 0.000 0.290 36 I C 0.042 176.205 176.117 0.078 0.000 0.999 36 I CA -0.515 60.790 61.300 0.009 0.000 1.124 36 I CB 2.555 40.495 38.000 -0.101 0.000 1.289 36 I HN 0.419 nan 8.210 nan 0.000 0.441 37 T N 5.734 120.347 114.554 0.098 0.000 2.864 37 T HA 0.764 5.112 4.350 -0.003 0.000 0.310 37 T C -0.616 174.159 174.700 0.125 0.000 1.040 37 T CA -0.380 61.784 62.100 0.106 0.000 0.977 37 T CB 0.453 69.356 68.868 0.058 0.000 0.976 37 T HN 0.666 nan 8.240 nan 0.000 0.459 38 A N 4.501 127.417 122.820 0.160 0.000 2.337 38 A HA 0.694 5.012 4.320 -0.003 0.000 0.331 38 A C 1.082 178.677 177.584 0.018 0.000 1.137 38 A CA -0.862 51.242 52.037 0.111 0.000 0.807 38 A CB 0.894 19.990 19.000 0.159 0.000 1.250 38 A HN 0.952 nan 8.150 nan 0.000 0.468 39 I N 0.386 120.958 120.570 0.005 0.000 2.928 39 I HA 0.238 4.407 4.170 -0.003 0.000 0.266 39 I C 0.868 176.955 176.117 -0.049 0.000 1.234 39 I CA 1.364 62.653 61.300 -0.017 0.000 1.483 39 I CB 0.136 38.134 38.000 -0.004 0.000 1.097 39 I HN 0.776 nan 8.210 nan 0.000 0.455 40 G N -1.159 107.588 108.800 -0.088 0.000 2.506 40 G HA2 0.340 4.298 3.960 -0.003 0.000 0.292 40 G HA3 0.340 4.298 3.960 -0.003 0.000 0.292 40 G C -0.300 174.467 174.900 -0.222 0.000 1.425 40 G CA 0.311 45.334 45.100 -0.128 0.000 0.788 40 G HN -0.029 nan 8.290 nan 0.000 0.490 41 T N -2.877 111.540 114.554 -0.228 0.000 3.399 41 T HA 0.243 4.592 4.350 -0.003 0.000 0.305 41 T C 0.657 175.283 174.700 -0.123 0.000 0.983 41 T CA 0.665 62.622 62.100 -0.239 0.000 0.967 41 T CB 0.781 69.450 68.868 -0.331 0.000 1.186 41 T HN 0.325 nan 8.240 nan 0.000 0.504 42 D N 2.513 122.884 120.400 -0.048 0.000 2.218 42 D HA -0.096 4.542 4.640 -0.003 0.000 0.204 42 D C 0.987 177.372 176.300 0.141 0.000 0.976 42 D CA 1.330 55.368 54.000 0.063 0.000 0.853 42 D CB 0.149 41.031 40.800 0.136 0.000 0.939 42 D HN 0.844 nan 8.370 nan 0.000 0.481 43 H N -2.870 116.243 119.070 0.072 0.000 2.941 43 H HA 0.280 4.834 4.556 -0.003 0.000 0.344 43 H C 0.269 175.671 175.328 0.124 0.000 1.235 43 H CA -0.575 55.537 56.048 0.107 0.000 1.149 43 H CB 0.867 30.731 29.762 0.171 0.000 1.885 43 H HN -0.221 nan 8.280 nan 0.000 0.558 44 D N 0.101 120.618 120.400 0.194 0.000 2.097 44 D HA -0.141 4.498 4.640 -0.003 0.000 0.195 44 D C 1.901 178.257 176.300 0.094 0.000 0.989 44 D CA 1.737 55.810 54.000 0.122 0.000 0.827 44 D CB -0.129 40.773 40.800 0.170 0.000 0.966 44 D HN 0.532 nan 8.370 nan 0.000 0.456 45 W N 0.943 122.237 121.300 -0.009 0.000 2.355 45 W HA -0.125 4.534 4.660 -0.001 0.000 0.309 45 W C 1.753 178.193 176.519 -0.132 0.000 1.206 45 W CA 1.552 58.888 57.345 -0.016 0.000 1.284 45 W CB -0.170 29.353 29.460 0.105 0.000 1.145 45 W HN -0.074 nan 8.180 nan 0.000 0.502 46 D N 0.176 120.598 120.400 0.036 0.000 2.117 46 D HA -0.223 4.415 4.640 -0.003 0.000 0.197 46 D C 2.013 178.266 176.300 -0.078 0.000 0.987 46 D CA 1.703 55.691 54.000 -0.019 0.000 0.829 46 D CB -0.885 39.751 40.800 -0.273 0.000 0.961 46 D HN 0.158 nan 8.370 nan 0.000 0.460 47 L N 0.638 121.793 121.223 -0.113 0.000 2.046 47 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 47 L C 1.832 178.688 176.870 -0.024 0.000 1.077 47 L CA 1.772 56.583 54.840 -0.048 0.000 0.747 47 L CB -0.291 41.743 42.059 -0.043 0.000 0.896 47 L HN -0.215 nan 8.230 nan 0.000 0.432 48 K N -0.130 120.212 120.400 -0.097 0.000 2.063 48 K HA -0.052 4.266 4.320 -0.003 0.000 0.208 48 K C 2.110 178.593 176.600 -0.195 0.000 1.048 48 K CA 1.599 57.798 56.287 -0.147 0.000 0.928 48 K CB -0.715 31.661 32.500 -0.206 0.000 0.713 48 K HN 0.487 nan 8.250 nan 0.000 0.442 49 A N -0.656 121.985 122.820 -0.299 0.000 1.898 49 A HA -0.170 4.149 4.320 -0.003 0.000 0.216 49 A C 2.174 179.712 177.584 -0.076 0.000 1.181 49 A CA 1.381 53.247 52.037 -0.285 0.000 0.620 49 A CB -0.840 17.893 19.000 -0.445 0.000 0.819 49 A HN 0.437 nan 8.150 nan 0.000 0.442 50 Y N -0.045 120.176 120.300 -0.130 0.000 2.145 50 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 50 Y C 2.641 178.498 175.900 -0.070 0.000 1.145 50 Y CA 2.350 60.405 58.100 -0.075 0.000 1.148 50 Y CB -0.183 38.242 38.460 -0.057 0.000 0.981 50 Y HN 0.379 nan 8.280 nan 0.000 0.507 51 Q N -0.161 119.663 119.800 0.041 0.000 2.119 51 Q HA -0.122 4.217 4.340 -0.003 0.000 0.201 51 Q C 2.337 178.283 176.000 -0.090 0.000 0.972 51 Q CA 1.606 57.390 55.803 -0.031 0.000 0.847 51 Q CB -0.346 28.395 28.738 0.006 0.000 0.903 51 Q HN 0.582 nan 8.270 nan 0.000 0.433 52 A N 0.001 122.765 122.820 -0.093 0.000 1.930 52 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 52 A C 1.920 179.439 177.584 -0.108 0.000 1.175 52 A CA 1.504 53.483 52.037 -0.097 0.000 0.627 52 A CB -0.449 18.487 19.000 -0.107 0.000 0.815 52 A HN 0.430 nan 8.150 nan 0.000 0.443 53 Q N -0.405 119.316 119.800 -0.132 0.000 2.020 53 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 53 Q C 2.040 177.943 176.000 -0.162 0.000 0.982 53 Q CA 1.745 57.461 55.803 -0.145 0.000 0.838 53 Q CB -0.350 28.290 28.738 -0.164 0.000 0.899 53 Q HN 0.737 nan 8.270 nan 0.000 0.423 54 I N 0.555 120.997 120.570 -0.213 0.000 2.163 54 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 54 I C 2.430 178.476 176.117 -0.119 0.000 1.085 54 I CA 1.107 62.294 61.300 -0.188 0.000 1.347 54 I CB -0.477 37.391 38.000 -0.220 0.000 1.044 54 I HN 0.201 nan 8.210 nan 0.000 0.408 55 A N 0.145 122.904 122.820 -0.102 0.000 1.908 55 A HA -0.268 4.051 4.320 -0.003 0.000 0.218 55 A C 2.215 179.759 177.584 -0.068 0.000 1.181 55 A CA 2.122 54.115 52.037 -0.073 0.000 0.627 55 A CB -0.522 18.441 19.000 -0.062 0.000 0.818 55 A HN 0.399 nan 8.150 nan 0.000 0.445 56 E N -0.004 120.150 120.200 -0.076 0.000 2.107 56 E HA -0.044 4.305 4.350 -0.003 0.000 0.191 56 E C 1.716 178.273 176.600 -0.071 0.000 0.982 56 E CA 0.910 57.268 56.400 -0.070 0.000 0.809 56 E CB -0.349 29.307 29.700 -0.073 0.000 0.756 56 E HN 0.636 nan 8.360 nan 0.000 0.459 57 I N 0.707 121.228 120.570 -0.082 0.000 2.127 57 I HA -0.292 3.876 4.170 -0.003 0.000 0.241 57 I C 2.169 178.250 176.117 -0.061 0.000 1.075 57 I CA 1.615 62.869 61.300 -0.077 0.000 1.334 57 I CB -0.270 37.679 38.000 -0.086 0.000 1.040 57 I HN 0.163 nan 8.210 nan 0.000 0.405 58 E N 0.180 120.344 120.200 -0.060 0.000 2.106 58 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 58 E C 2.274 178.849 176.600 -0.040 0.000 0.984 58 E CA 0.766 57.138 56.400 -0.047 0.000 0.806 58 E CB -0.159 29.513 29.700 -0.046 0.000 0.750 58 E HN 0.345 nan 8.360 nan 0.000 0.458 59 R N 0.983 121.457 120.500 -0.043 0.000 2.081 59 R HA -0.113 4.226 4.340 -0.003 0.000 0.235 59 R C 2.011 178.290 176.300 -0.034 0.000 1.131 59 R CA 1.059 57.138 56.100 -0.037 0.000 0.960 59 R CB -0.131 30.146 30.300 -0.038 0.000 0.856 59 R HN 0.169 nan 8.270 nan 0.000 0.436 60 L N -0.308 120.891 121.223 -0.039 0.000 2.610 60 L HA 0.145 4.484 4.340 -0.003 0.000 0.232 60 L C 1.060 177.910 176.870 -0.033 0.000 1.149 60 L CA 0.619 55.437 54.840 -0.037 0.000 0.872 60 L CB 0.268 42.301 42.059 -0.045 0.000 0.992 60 L HN 0.647 nan 8.230 nan 0.000 0.447 61 G N -0.366 108.416 108.800 -0.032 0.000 2.134 61 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.209 61 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.209 61 G C 0.405 175.289 174.900 -0.027 0.000 0.993 61 G CA -0.260 44.824 45.100 -0.026 0.000 0.669 61 G HN 0.507 nan 8.290 nan 0.000 0.519 62 G N -1.058 107.722 108.800 -0.033 0.000 2.522 62 G HA2 0.651 4.609 3.960 -0.003 0.000 0.304 62 G HA3 0.651 4.609 3.960 -0.003 0.000 0.304 62 G C -0.197 174.683 174.900 -0.033 0.000 1.210 62 G CA 0.313 45.394 45.100 -0.033 0.000 0.960 62 G HN 0.529 nan 8.290 nan 0.000 0.497 63 T N 0.250 114.787 114.554 -0.029 0.000 2.794 63 T HA 0.602 4.951 4.350 -0.003 0.000 0.280 63 T C 0.109 174.787 174.700 -0.036 0.000 0.987 63 T CA -0.042 62.041 62.100 -0.029 0.000 0.993 63 T CB 1.517 70.374 68.868 -0.019 0.000 0.939 63 T HN 0.803 nan 8.240 nan 0.000 0.449 64 A N 3.516 126.309 122.820 -0.045 0.000 2.288 64 A HA 0.727 5.045 4.320 -0.003 0.000 0.320 64 A C -0.220 177.337 177.584 -0.046 0.000 1.217 64 A CA -0.718 51.283 52.037 -0.060 0.000 0.840 64 A CB 0.195 19.140 19.000 -0.092 0.000 1.179 64 A HN 0.896 nan 8.150 nan 0.000 0.504 65 I N 2.867 123.416 120.570 -0.036 0.000 2.310 65 I HA 0.372 4.541 4.170 -0.003 0.000 0.287 65 I C 0.584 176.688 176.117 -0.021 0.000 1.073 65 I CA -0.035 61.253 61.300 -0.019 0.000 1.216 65 I CB 1.290 39.288 38.000 -0.003 0.000 1.415 65 I HN 0.677 nan 8.210 nan 0.000 0.480 66 A N 8.425 131.231 122.820 -0.023 0.000 2.260 66 A HA 0.758 5.076 4.320 -0.003 0.000 0.312 66 A C -0.538 177.124 177.584 0.130 0.000 1.321 66 A CA -0.338 51.689 52.037 -0.017 0.000 0.928 66 A CB 0.279 19.196 19.000 -0.140 0.000 1.158 66 A HN 0.692 nan 8.150 nan 0.000 0.542 67 L N 2.367 123.695 121.223 0.174 0.000 2.341 67 L HA 0.496 4.834 4.340 -0.003 0.000 0.278 67 L C -0.741 176.241 176.870 0.187 0.000 1.005 67 L CA -0.778 54.154 54.840 0.154 0.000 0.818 67 L CB 2.063 44.164 42.059 0.070 0.000 1.259 67 L HN 0.686 nan 8.230 nan 0.000 0.418 68 D N 1.848 122.287 120.400 0.066 0.000 2.502 68 D HA 0.466 5.104 4.640 -0.003 0.000 0.249 68 D C 0.271 176.534 176.300 -0.062 0.000 1.092 68 D CA -0.477 53.470 54.000 -0.088 0.000 0.839 68 D CB 2.366 43.012 40.800 -0.257 0.000 1.264 68 D HN 0.539 nan 8.370 nan 0.000 0.511 69 A N 2.613 125.396 122.820 -0.061 0.000 2.208 69 A HA 0.415 4.734 4.320 -0.003 0.000 0.209 69 A C 1.586 179.145 177.584 -0.042 0.000 1.161 69 A CA 0.580 52.591 52.037 -0.043 0.000 0.782 69 A CB -0.616 18.363 19.000 -0.034 0.000 0.816 69 A HN 1.206 nan 8.150 nan 0.000 0.477 70 G N -0.157 108.609 108.800 -0.056 0.000 2.323 70 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.292 70 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.292 70 G C 0.514 175.406 174.900 -0.013 0.000 1.040 70 G CA 0.439 45.516 45.100 -0.038 0.000 0.942 70 G HN 0.593 nan 8.290 nan 0.000 0.506 71 R N -1.848 118.647 120.500 -0.009 0.000 3.953 71 R HA -0.198 4.141 4.340 -0.003 0.000 0.340 71 R C 0.292 176.602 176.300 0.017 0.000 1.195 71 R CA 1.371 57.481 56.100 0.017 0.000 0.929 71 R CB -2.159 28.169 30.300 0.046 0.000 1.402 71 R HN 0.811 nan 8.270 nan 0.000 0.540 72 N N 1.046 119.746 118.700 -0.001 0.000 2.425 72 N HA 0.068 4.807 4.740 -0.003 0.000 0.268 72 N C 0.359 175.860 175.510 -0.015 0.000 0.991 72 N CA -0.336 52.711 53.050 -0.005 0.000 0.931 72 N CB 0.908 39.386 38.487 -0.013 0.000 1.130 72 N HN -0.031 nan 8.380 nan 0.000 0.493 73 D N 2.323 122.717 120.400 -0.009 0.000 2.144 73 D HA -0.151 4.488 4.640 -0.003 0.000 0.200 73 D C 1.107 177.378 176.300 -0.048 0.000 0.978 73 D CA 1.455 55.446 54.000 -0.015 0.000 0.833 73 D CB 0.466 41.269 40.800 0.005 0.000 0.961 73 D HN 0.602 nan 8.370 nan 0.000 0.470 74 Q N 0.151 119.923 119.800 -0.047 0.000 2.167 74 Q HA -0.053 4.285 4.340 -0.003 0.000 0.202 74 Q C 2.046 177.982 176.000 -0.107 0.000 0.970 74 Q CA 1.065 56.822 55.803 -0.076 0.000 0.855 74 Q CB -0.302 28.408 28.738 -0.046 0.000 0.911 74 Q HN 0.148 nan 8.270 nan 0.000 0.438 75 T N -0.005 114.503 114.554 -0.077 0.000 2.708 75 T HA -0.233 4.116 4.350 -0.003 0.000 0.266 75 T C 1.629 176.268 174.700 -0.101 0.000 1.037 75 T CA 1.524 63.578 62.100 -0.078 0.000 1.146 75 T CB -0.243 68.595 68.868 -0.050 0.000 0.865 75 T HN 0.404 nan 8.240 nan 0.000 0.435 76 Q N 0.620 120.366 119.800 -0.090 0.000 2.061 76 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 76 Q C 2.284 178.182 176.000 -0.170 0.000 0.984 76 Q CA 1.645 57.393 55.803 -0.091 0.000 0.846 76 Q CB -0.450 28.255 28.738 -0.054 0.000 0.902 76 Q HN 0.336 nan 8.270 nan 0.000 0.421 77 V N 0.950 120.705 119.914 -0.266 0.000 2.250 77 V HA -0.353 3.766 4.120 -0.003 0.000 0.250 77 V C 2.494 178.246 176.094 -0.570 0.000 1.060 77 V CA 2.253 64.213 62.300 -0.567 0.000 1.030 77 V CB -1.072 30.358 31.823 -0.654 0.000 0.643 77 V HN 0.683 nan 8.190 nan 0.000 0.445 78 S N -0.925 114.554 115.700 -0.369 0.000 2.406 78 S HA -0.242 4.226 4.470 -0.003 0.000 0.228 78 S C 1.885 176.380 174.600 -0.176 0.000 1.020 78 S CA 1.421 59.459 58.200 -0.270 0.000 0.965 78 S CB -0.429 62.666 63.200 -0.176 0.000 0.798 78 S HN 0.676 nan 8.310 nan 0.000 0.488 79 Q N 0.623 120.339 119.800 -0.140 0.000 2.167 79 Q HA 0.080 4.418 4.340 -0.003 0.000 0.202 79 Q C 2.090 178.050 176.000 -0.066 0.000 0.970 79 Q CA 1.524 57.280 55.803 -0.078 0.000 0.855 79 Q CB -0.401 28.308 28.738 -0.047 0.000 0.911 79 Q HN 0.635 nan 8.270 nan 0.000 0.438 80 I N 0.491 121.000 120.570 -0.103 0.000 2.179 80 I HA -0.325 3.843 4.170 -0.003 0.000 0.242 80 I C 2.301 178.395 176.117 -0.038 0.000 1.088 80 I CA 1.273 62.539 61.300 -0.056 0.000 1.357 80 I CB -0.239 37.731 38.000 -0.050 0.000 1.051 80 I HN 0.256 nan 8.210 nan 0.000 0.409 81 Q N 0.124 119.855 119.800 -0.115 0.000 2.077 81 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 81 Q C 2.220 178.211 176.000 -0.015 0.000 0.989 81 Q CA 2.408 58.178 55.803 -0.055 0.000 0.853 81 Q CB -0.444 28.213 28.738 -0.135 0.000 0.907 81 Q HN 0.508 nan 8.270 nan 0.000 0.418 82 T N 1.604 116.137 114.554 -0.035 0.000 2.635 82 T HA -0.186 4.163 4.350 -0.003 0.000 0.267 82 T C 1.881 176.583 174.700 0.004 0.000 1.040 82 T CA 1.255 63.346 62.100 -0.014 0.000 1.156 82 T CB -0.349 68.507 68.868 -0.021 0.000 0.863 82 T HN 0.184 nan 8.240 nan 0.000 0.430 83 L N 0.053 121.280 121.223 0.007 0.000 2.046 83 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 83 L C 2.532 179.421 176.870 0.032 0.000 1.077 83 L CA 1.202 56.054 54.840 0.021 0.000 0.747 83 L CB -0.593 41.482 42.059 0.027 0.000 0.896 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 I N 0.034 120.629 120.570 0.042 0.000 2.163 84 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 84 I C 2.700 178.843 176.117 0.044 0.000 1.085 84 I CA 1.445 62.778 61.300 0.054 0.000 1.347 84 I CB -0.459 37.589 38.000 0.080 0.000 1.044 84 I HN 0.216 nan 8.210 nan 0.000 0.408 85 A N -0.418 122.425 122.820 0.038 0.000 2.067 85 A HA -0.180 4.139 4.320 -0.003 0.000 0.219 85 A C 2.150 179.749 177.584 0.024 0.000 1.158 85 A CA 1.169 53.224 52.037 0.031 0.000 0.661 85 A CB -0.405 18.610 19.000 0.026 0.000 0.801 85 A HN 0.505 nan 8.150 nan 0.000 0.452 86 Q N -0.830 118.984 119.800 0.023 0.000 2.425 86 Q HA 0.073 4.411 4.340 -0.003 0.000 0.204 86 Q C -0.603 175.410 176.000 0.022 0.000 0.933 86 Q CA -0.030 55.784 55.803 0.019 0.000 0.939 86 Q CB 0.076 28.823 28.738 0.015 0.000 1.044 86 Q HN 0.565 nan 8.270 nan 0.000 0.513 87 K N 1.293 121.710 120.400 0.028 0.000 4.405 87 K HA -0.166 4.152 4.320 -0.003 0.000 0.287 87 K C -2.598 174.022 176.600 0.032 0.000 0.905 87 K CA -0.081 56.225 56.287 0.032 0.000 0.867 87 K CB -1.025 31.492 32.500 0.029 0.000 1.652 87 K HN 0.236 nan 8.250 nan 0.000 0.435 88 P HA 0.164 nan 4.420 nan 0.000 0.279 88 P C -0.104 177.226 177.300 0.049 0.000 1.276 88 P CA -0.480 62.641 63.100 0.036 0.000 0.801 88 P CB 0.636 32.356 31.700 0.035 0.000 1.127 89 D N -0.784 119.645 120.400 0.048 0.000 2.219 89 D HA 0.219 4.858 4.640 -0.003 0.000 0.205 89 D C 0.492 176.856 176.300 0.107 0.000 0.970 89 D CA 1.280 55.320 54.000 0.066 0.000 0.851 89 D CB 0.021 40.850 40.800 0.049 0.000 0.943 89 D HN 0.488 nan 8.370 nan 0.000 0.488 90 A N -0.486 122.395 122.820 0.102 0.000 2.601 90 A HA 0.606 4.925 4.320 -0.003 0.000 0.291 90 A C -1.736 175.923 177.584 0.124 0.000 1.075 90 A CA -0.710 51.421 52.037 0.156 0.000 0.671 90 A CB 0.914 20.058 19.000 0.241 0.000 1.277 90 A HN 0.025 nan 8.150 nan 0.000 0.417 91 I N 1.172 121.838 120.570 0.159 0.000 2.433 91 I HA 0.445 4.614 4.170 -0.003 0.000 0.292 91 I C -0.832 175.388 176.117 0.171 0.000 1.001 91 I CA -0.485 60.889 61.300 0.123 0.000 1.119 91 I CB 1.769 39.824 38.000 0.093 0.000 1.289 91 I HN 0.483 nan 8.210 nan 0.000 0.438 92 I N 5.422 126.064 120.570 0.119 0.000 2.339 92 I HA 0.331 4.499 4.170 -0.003 0.000 0.290 92 I C -0.001 176.181 176.117 0.108 0.000 0.994 92 I CA -0.551 60.827 61.300 0.131 0.000 1.191 92 I CB 1.297 39.341 38.000 0.074 0.000 1.343 92 I HN 0.500 nan 8.210 nan 0.000 0.458 93 E N 6.902 127.175 120.200 0.120 0.000 2.175 93 E HA 0.261 4.609 4.350 -0.003 0.000 0.278 93 E C -1.269 175.400 176.600 0.115 0.000 0.969 93 E CA -0.516 55.946 56.400 0.104 0.000 0.796 93 E CB 1.952 31.706 29.700 0.091 0.000 1.104 93 E HN 0.607 nan 8.360 nan 0.000 0.395 94 Q N 5.392 125.262 119.800 0.117 0.000 2.327 94 Q HA 0.411 4.749 4.340 -0.003 0.000 0.270 94 Q C -0.180 175.880 176.000 0.101 0.000 1.022 94 Q CA -0.474 55.409 55.803 0.133 0.000 0.773 94 Q CB 0.665 29.504 28.738 0.170 0.000 1.251 94 Q HN 0.746 nan 8.270 nan 0.000 0.457 95 L N 2.134 123.408 121.223 0.084 0.000 5.766 95 L HA -0.336 4.002 4.340 -0.003 0.000 0.272 95 L C 0.615 177.494 176.870 0.014 0.000 1.146 95 L CA 1.367 56.222 54.840 0.024 0.000 1.320 95 L CB -1.330 40.722 42.059 -0.012 0.000 2.115 95 L HN 1.075 nan 8.230 nan 0.000 0.874 96 G N -0.808 107.984 108.800 -0.013 0.000 2.655 96 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.680 96 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.680 96 G C -0.863 174.049 174.900 0.019 0.000 1.302 96 G CA -0.029 45.076 45.100 0.009 0.000 0.872 96 G HN 0.847 nan 8.290 nan 0.000 0.540 97 N N 0.459 119.180 118.700 0.035 0.000 2.430 97 N HA 0.230 4.968 4.740 -0.003 0.000 0.265 97 N C 1.660 177.197 175.510 0.045 0.000 1.100 97 N CA -0.501 52.572 53.050 0.038 0.000 0.961 97 N CB 1.211 39.724 38.487 0.042 0.000 1.075 97 N HN 0.462 nan 8.380 nan 0.000 0.478 98 L N 2.815 124.061 121.223 0.038 0.000 2.046 98 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 98 L C 1.981 178.890 176.870 0.064 0.000 1.077 98 L CA 1.634 56.505 54.840 0.052 0.000 0.747 98 L CB -0.274 41.808 42.059 0.039 0.000 0.896 98 L HN 0.674 nan 8.230 nan 0.000 0.432 99 D N -0.592 119.841 120.400 0.055 0.000 2.149 99 D HA -0.173 4.465 4.640 -0.003 0.000 0.198 99 D C 1.977 178.320 176.300 0.071 0.000 0.990 99 D CA 1.400 55.434 54.000 0.057 0.000 0.839 99 D CB -0.788 40.039 40.800 0.047 0.000 0.948 99 D HN 0.263 nan 8.370 nan 0.000 0.460 100 V N 0.364 120.326 119.914 0.081 0.000 2.379 100 V HA -0.170 3.949 4.120 -0.003 0.000 0.245 100 V C 2.613 178.817 176.094 0.183 0.000 1.044 100 V CA 0.908 63.278 62.300 0.117 0.000 1.036 100 V CB -0.462 31.416 31.823 0.091 0.000 0.664 100 V HN 0.120 nan 8.190 nan 0.000 0.453 101 L N 0.417 121.727 121.223 0.145 0.000 2.109 101 L HA -0.037 4.302 4.340 -0.003 0.000 0.207 101 L C 2.274 179.223 176.870 0.131 0.000 1.086 101 L CA 1.315 56.258 54.840 0.171 0.000 0.760 101 L CB -1.624 40.497 42.059 0.104 0.000 0.910 101 L HN 0.325 nan 8.230 nan 0.000 0.437 102 N N 0.213 118.954 118.700 0.068 0.000 2.064 102 N HA -0.216 4.523 4.740 -0.003 0.000 0.200 102 N C -0.691 174.730 175.510 -0.148 0.000 1.028 102 N CA 2.233 55.281 53.050 -0.003 0.000 0.880 102 N CB -1.533 37.006 38.487 0.086 0.000 1.062 102 N HN 0.266 nan 8.380 nan 0.000 0.454 103 P HA -0.061 nan 4.420 nan 0.000 0.221 103 P C 0.925 177.925 177.300 -0.500 0.000 1.150 103 P CA 1.075 63.956 63.100 -0.365 0.000 0.800 103 P CB -0.264 31.138 31.700 -0.496 0.000 0.787 104 W N -0.915 120.326 121.300 -0.098 0.000 2.523 104 W HA 0.128 4.783 4.660 -0.008 0.000 0.278 104 W C 2.086 178.526 176.519 -0.132 0.000 1.236 104 W CA 0.062 57.356 57.345 -0.086 0.000 1.306 104 W CB -0.905 28.524 29.460 -0.051 0.000 1.101 104 W HN -0.177 nan 8.180 nan 0.000 0.577 105 L N 0.182 121.375 121.223 -0.049 0.000 2.046 105 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 105 L C 2.604 179.244 176.870 -0.383 0.000 1.077 105 L CA 1.343 56.046 54.840 -0.228 0.000 0.747 105 L CB -0.948 40.894 42.059 -0.361 0.000 0.896 105 L HN 0.002 nan 8.230 nan 0.000 0.432 106 Q N 0.953 120.435 119.800 -0.530 0.000 2.096 106 Q HA -0.231 4.108 4.340 -0.003 0.000 0.204 106 Q C 2.066 177.998 176.000 -0.112 0.000 0.982 106 Q CA 1.816 57.457 55.803 -0.270 0.000 0.850 106 Q CB -0.036 28.599 28.738 -0.171 0.000 0.901 106 Q HN 0.288 nan 8.270 nan 0.000 0.422 107 K N -0.479 119.855 120.400 -0.110 0.000 2.211 107 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 107 K C 1.938 178.551 176.600 0.021 0.000 1.050 107 K CA 1.169 57.434 56.287 -0.036 0.000 0.945 107 K CB -0.082 32.408 32.500 -0.017 0.000 0.732 107 K HN 0.276 nan 8.250 nan 0.000 0.451 108 I N 1.238 121.823 120.570 0.026 0.000 2.226 108 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 108 I C 1.526 177.658 176.117 0.025 0.000 1.100 108 I CA 1.429 62.750 61.300 0.036 0.000 1.374 108 I CB -0.397 37.625 38.000 0.037 0.000 1.057 108 I HN 0.237 nan 8.210 nan 0.000 0.413 109 N N 0.650 119.358 118.700 0.013 0.000 2.120 109 N HA -0.185 4.554 4.740 -0.003 0.000 0.188 109 N C 1.312 176.837 175.510 0.024 0.000 1.024 109 N CA 1.214 54.280 53.050 0.027 0.000 0.852 109 N CB -0.101 38.423 38.487 0.061 0.000 1.003 109 N HN 0.294 nan 8.380 nan 0.000 0.424 110 D N 1.018 121.426 120.400 0.014 0.000 2.117 110 D HA -0.095 4.543 4.640 -0.003 0.000 0.197 110 D C 1.752 178.063 176.300 0.019 0.000 0.987 110 D CA 0.852 54.858 54.000 0.011 0.000 0.829 110 D CB -0.337 40.460 40.800 -0.004 0.000 0.961 110 D HN 0.280 nan 8.370 nan 0.000 0.460 111 A N -0.190 122.646 122.820 0.027 0.000 2.168 111 A HA 0.309 4.627 4.320 -0.003 0.000 0.215 111 A C 1.773 179.377 177.584 0.035 0.000 1.152 111 A CA 1.254 53.310 52.037 0.033 0.000 0.716 111 A CB -0.437 18.588 19.000 0.043 0.000 0.794 111 A HN 0.288 nan 8.150 nan 0.000 0.465 112 G N -0.979 107.841 108.800 0.034 0.000 2.160 112 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.244 112 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.244 112 G C -0.046 174.884 174.900 0.051 0.000 1.022 112 G CA 0.347 45.470 45.100 0.039 0.000 0.741 112 G HN 0.510 nan 8.290 nan 0.000 0.508 113 I N 1.030 121.630 120.570 0.050 0.000 2.336 113 I HA 0.319 4.487 4.170 -0.003 0.000 0.292 113 I C -1.965 174.186 176.117 0.057 0.000 0.991 113 I CA -2.594 58.745 61.300 0.065 0.000 1.227 113 I CB 1.698 39.736 38.000 0.063 0.000 1.366 113 I HN -0.159 nan 8.210 nan 0.000 0.466 114 P HA 0.047 nan 4.420 nan 0.000 0.263 114 P C -0.908 176.394 177.300 0.003 0.000 1.195 114 P CA -0.145 62.966 63.100 0.019 0.000 0.762 114 P CB 0.466 32.273 31.700 0.178 0.000 0.799 115 L N 5.644 126.749 121.223 -0.197 0.000 2.322 115 L HA 0.608 4.946 4.340 -0.003 0.000 0.281 115 L C -1.371 175.269 176.870 -0.385 0.000 1.014 115 L CA -0.379 54.386 54.840 -0.124 0.000 0.815 115 L CB 0.270 42.297 42.059 -0.055 0.000 1.247 115 L HN 0.161 nan 8.230 nan 0.000 0.421 116 F N 1.868 121.813 119.950 -0.009 0.000 2.563 116 F HA 0.749 5.274 4.527 -0.003 0.000 0.316 116 F C 0.264 176.083 175.800 0.031 0.000 1.076 116 F CA -0.451 57.548 58.000 -0.001 0.000 0.921 116 F CB 2.536 41.528 39.000 -0.012 0.000 1.209 116 F HN 0.557 nan 8.300 nan 0.000 0.462 117 T N -0.622 114.059 114.554 0.211 0.000 2.907 117 T HA 0.685 5.033 4.350 -0.003 0.000 0.292 117 T C -1.098 173.708 174.700 0.177 0.000 1.043 117 T CA -0.927 61.272 62.100 0.166 0.000 1.003 117 T CB 1.636 70.579 68.868 0.125 0.000 1.084 117 T HN 0.680 nan 8.240 nan 0.000 0.483 118 V N 0.804 120.817 119.914 0.164 0.000 2.384 118 V HA 0.546 4.664 4.120 -0.003 0.000 0.287 118 V C 0.047 176.258 176.094 0.194 0.000 1.020 118 V CA -0.110 62.302 62.300 0.187 0.000 0.850 118 V CB 0.250 32.179 31.823 0.177 0.000 0.987 118 V HN 1.008 nan 8.190 nan 0.000 0.436 119 D N 2.441 122.958 120.400 0.196 0.000 2.304 119 D HA -0.178 4.460 4.640 -0.003 0.000 0.162 119 D C 0.735 177.080 176.300 0.076 0.000 1.458 119 D CA 2.368 56.446 54.000 0.132 0.000 1.334 119 D CB -1.392 39.462 40.800 0.089 0.000 1.250 119 D HN 0.839 nan 8.370 nan 0.000 0.458 120 T N 0.947 115.552 114.554 0.086 0.000 2.978 120 T HA 0.516 4.864 4.350 -0.003 0.000 0.278 120 T C 0.452 175.194 174.700 0.071 0.000 0.945 120 T CA 0.388 62.526 62.100 0.063 0.000 1.070 120 T CB 0.684 69.594 68.868 0.070 0.000 0.948 120 T HN 0.378 nan 8.240 nan 0.000 0.617 121 A N 3.767 126.618 122.820 0.052 0.000 2.475 121 A HA 0.485 4.804 4.320 -0.003 0.000 0.293 121 A C 0.756 178.370 177.584 0.051 0.000 1.252 121 A CA -0.228 51.843 52.037 0.058 0.000 0.920 121 A CB -0.069 18.957 19.000 0.042 0.000 1.125 121 A HN 0.632 nan 8.150 nan 0.000 0.528 122 T N 3.027 117.617 114.554 0.060 0.000 2.933 122 T HA 0.559 4.908 4.350 -0.003 0.000 0.305 122 T C -2.168 172.540 174.700 0.013 0.000 1.092 122 T CA -1.184 60.950 62.100 0.056 0.000 1.008 122 T CB 1.538 70.485 68.868 0.132 0.000 1.102 122 T HN 0.246 nan 8.240 nan 0.000 0.469 123 P HA -0.061 nan 4.420 nan 0.000 0.221 123 P C 1.166 178.378 177.300 -0.147 0.000 1.145 123 P CA 0.913 63.938 63.100 -0.124 0.000 0.795 123 P CB 0.060 31.640 31.700 -0.200 0.000 0.775 124 H N -0.895 118.161 119.070 -0.022 0.000 2.521 124 H HA 0.154 4.708 4.556 -0.003 0.000 0.286 124 H C 0.900 176.185 175.328 -0.072 0.000 1.034 124 H CA 0.671 56.698 56.048 -0.035 0.000 1.278 124 H CB -0.224 29.529 29.762 -0.015 0.000 1.386 124 H HN 0.102 nan 8.280 nan 0.000 0.567 125 A N 0.468 123.299 122.820 0.018 0.000 2.310 125 A HA 0.315 4.634 4.320 -0.003 0.000 0.299 125 A C 1.326 178.797 177.584 -0.190 0.000 1.147 125 A CA -0.529 51.449 52.037 -0.098 0.000 0.818 125 A CB 0.589 19.563 19.000 -0.044 0.000 1.096 125 A HN 0.120 nan 8.150 nan 0.000 0.495 126 I N 1.021 121.345 120.570 -0.410 0.000 2.226 126 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 126 I C 1.062 177.012 176.117 -0.278 0.000 1.100 126 I CA 1.189 62.218 61.300 -0.451 0.000 1.374 126 I CB 0.078 37.544 38.000 -0.891 0.000 1.057 126 I HN 0.756 nan 8.210 nan 0.000 0.413 127 N N 0.407 118.952 118.700 -0.259 0.000 2.308 127 N HA 0.125 4.863 4.740 -0.003 0.000 0.283 127 N C -1.678 173.899 175.510 0.112 0.000 1.105 127 N CA -0.426 52.637 53.050 0.021 0.000 0.840 127 N CB 1.797 40.413 38.487 0.215 0.000 1.633 127 N HN -0.108 nan 8.380 nan 0.000 0.476 128 N N 1.192 119.988 118.700 0.160 0.000 2.524 128 N HA 0.320 5.059 4.740 -0.003 0.000 0.261 128 N C -1.494 174.153 175.510 0.229 0.000 0.998 128 N CA -0.071 53.093 53.050 0.190 0.000 0.915 128 N CB 1.120 39.714 38.487 0.178 0.000 1.187 128 N HN 0.305 nan 8.380 nan 0.000 0.507 129 T N 2.135 116.819 114.554 0.217 0.000 2.817 129 T HA 0.519 4.867 4.350 -0.003 0.000 0.293 129 T C 0.076 174.932 174.700 0.259 0.000 0.964 129 T CA -0.100 62.132 62.100 0.220 0.000 1.085 129 T CB 1.169 70.134 68.868 0.162 0.000 0.921 129 T HN 0.584 nan 8.240 nan 0.000 0.502 130 T N 1.339 116.091 114.554 0.331 0.000 2.663 130 T HA 0.496 4.844 4.350 -0.003 0.000 0.302 130 T C -1.088 173.842 174.700 0.382 0.000 1.523 130 T CA -0.541 61.768 62.100 0.348 0.000 1.011 130 T CB 0.806 69.866 68.868 0.321 0.000 1.841 130 T HN 0.478 nan 8.240 nan 0.000 0.462 131 S N 1.032 116.879 115.700 0.245 0.000 2.726 131 S HA 0.582 5.051 4.470 -0.003 0.000 0.308 131 S C -0.651 173.725 174.600 -0.373 0.000 1.115 131 S CA -0.681 57.555 58.200 0.060 0.000 0.965 131 S CB 1.228 64.466 63.200 0.064 0.000 1.145 131 S HN 0.671 nan 8.310 nan 0.000 0.532 132 N N 2.087 120.382 118.700 -0.676 0.000 2.508 132 N HA 0.161 4.899 4.740 -0.003 0.000 0.253 132 N C 0.185 175.499 175.510 -0.327 0.000 1.145 132 N CA -0.010 52.497 53.050 -0.905 0.000 0.973 132 N CB -0.466 37.563 38.487 -0.762 0.000 1.305 132 N HN 0.419 nan 8.380 nan 0.000 0.506 133 N N 2.003 120.533 118.700 -0.283 0.000 2.457 133 N HA -0.084 4.655 4.740 -0.003 0.000 0.180 133 N C 0.618 175.994 175.510 -0.224 0.000 1.050 133 N CA 0.586 53.495 53.050 -0.235 0.000 0.906 133 N CB 0.164 38.485 38.487 -0.276 0.000 0.968 133 N HN 0.569 nan 8.380 nan 0.000 0.445 134 Y N 1.250 121.485 120.300 -0.107 0.000 2.184 134 Y HA -0.029 4.520 4.550 -0.001 0.000 0.290 134 Y C 2.729 178.611 175.900 -0.031 0.000 1.129 134 Y CA 0.908 58.975 58.100 -0.055 0.000 1.144 134 Y CB -0.375 38.047 38.460 -0.063 0.000 0.995 134 Y HN -0.029 nan 8.280 nan 0.000 0.513 135 S N 0.333 116.099 115.700 0.111 0.000 2.345 135 S HA -0.158 4.310 4.470 -0.003 0.000 0.220 135 S C 2.079 176.709 174.600 0.051 0.000 1.031 135 S CA 1.363 59.602 58.200 0.065 0.000 0.996 135 S CB -0.624 62.593 63.200 0.028 0.000 0.882 135 S HN 0.302 nan 8.310 nan 0.000 0.445 136 I N 1.640 122.222 120.570 0.021 0.000 2.113 136 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 136 I C 2.672 178.835 176.117 0.076 0.000 1.064 136 I CA 1.467 62.789 61.300 0.037 0.000 1.320 136 I CB -0.828 37.176 38.000 0.007 0.000 1.028 136 I HN 0.407 nan 8.210 nan 0.000 0.406 137 G N -0.144 108.698 108.800 0.070 0.000 2.418 137 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.217 137 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.217 137 G C 1.793 176.755 174.900 0.104 0.000 1.158 137 G CA 0.843 46.014 45.100 0.119 0.000 0.771 137 G HN 0.524 nan 8.290 nan 0.000 0.545 138 A N 0.862 123.734 122.820 0.086 0.000 1.855 138 A HA 0.045 4.363 4.320 -0.003 0.000 0.215 138 A C 2.149 179.770 177.584 0.061 0.000 1.191 138 A CA 1.836 53.921 52.037 0.079 0.000 0.613 138 A CB -0.447 18.614 19.000 0.102 0.000 0.829 138 A HN 0.405 nan 8.150 nan 0.000 0.442 139 E N -0.702 119.538 120.200 0.067 0.000 2.085 139 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 139 E C 1.948 178.581 176.600 0.055 0.000 0.994 139 E CA 1.259 57.694 56.400 0.057 0.000 0.801 139 E CB -0.261 29.476 29.700 0.062 0.000 0.743 139 E HN 0.484 nan 8.360 nan 0.000 0.453 140 L N 0.867 122.144 121.223 0.090 0.000 2.017 140 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 140 L C 2.237 179.126 176.870 0.031 0.000 1.073 140 L CA 2.055 56.967 54.840 0.120 0.000 0.745 140 L CB -0.566 41.621 42.059 0.213 0.000 0.894 140 L HN 0.056 nan 8.230 nan 0.000 0.432 141 A N -0.658 122.177 122.820 0.025 0.000 1.908 141 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 141 A C 2.266 179.752 177.584 -0.163 0.000 1.181 141 A CA 2.101 54.079 52.037 -0.099 0.000 0.627 141 A CB -0.957 17.976 19.000 -0.112 0.000 0.818 141 A HN 0.504 nan 8.150 nan 0.000 0.445 142 L N -1.236 119.931 121.223 -0.093 0.000 2.046 142 L HA -0.224 4.114 4.340 -0.003 0.000 0.208 142 L C 2.841 179.627 176.870 -0.141 0.000 1.077 142 L CA 1.655 56.432 54.840 -0.106 0.000 0.747 142 L CB -0.408 41.641 42.059 -0.017 0.000 0.896 142 L HN 0.455 nan 8.230 nan 0.000 0.432 143 Q N 0.059 119.800 119.800 -0.098 0.000 2.096 143 Q HA -0.265 4.074 4.340 -0.003 0.000 0.204 143 Q C 2.226 178.103 176.000 -0.204 0.000 0.982 143 Q CA 1.919 57.675 55.803 -0.079 0.000 0.850 143 Q CB -0.268 28.487 28.738 0.028 0.000 0.901 143 Q HN 0.397 nan 8.270 nan 0.000 0.422 144 M N -1.119 118.207 119.600 -0.457 0.000 2.080 144 M HA -0.153 4.325 4.480 -0.003 0.000 0.260 144 M C 1.971 178.039 176.300 -0.386 0.000 1.068 144 M CA 1.749 56.605 55.300 -0.740 0.000 1.109 144 M CB -0.188 31.901 32.600 -0.852 0.000 1.342 144 M HN 0.256 nan 8.290 nan 0.000 0.405 145 V N 0.243 119.928 119.914 -0.382 0.000 2.591 145 V HA -0.090 4.029 4.120 -0.003 0.000 0.249 145 V C 2.232 178.112 176.094 -0.357 0.000 1.053 145 V CA 1.699 63.728 62.300 -0.452 0.000 1.068 145 V CB -0.628 30.709 31.823 -0.810 0.000 0.689 145 V HN 0.558 nan 8.190 nan 0.000 0.462 146 A N -0.112 122.551 122.820 -0.261 0.000 1.877 146 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 146 A C 1.933 179.469 177.584 -0.080 0.000 1.186 146 A CA 2.070 54.023 52.037 -0.140 0.000 0.620 146 A CB -0.800 18.151 19.000 -0.080 0.000 0.822 146 A HN 0.595 nan 8.150 nan 0.000 0.443 147 D N -0.106 120.262 120.400 -0.054 0.000 2.178 147 D HA -0.076 4.562 4.640 -0.003 0.000 0.202 147 D C 1.790 178.090 176.300 0.001 0.000 0.974 147 D CA 0.811 54.822 54.000 0.018 0.000 0.841 147 D CB -0.291 40.590 40.800 0.135 0.000 0.953 147 D HN 0.441 nan 8.370 nan 0.000 0.478 148 L N -0.308 120.884 121.223 -0.051 0.000 2.291 148 L HA 0.042 4.380 4.340 -0.003 0.000 0.214 148 L C 1.435 178.272 176.870 -0.055 0.000 1.120 148 L CA 0.648 55.457 54.840 -0.052 0.000 0.799 148 L CB -0.284 41.718 42.059 -0.094 0.000 0.925 148 L HN 0.146 nan 8.230 nan 0.000 0.446 149 G N -0.306 108.451 108.800 -0.071 0.000 2.221 149 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.265 149 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.265 149 G C 0.904 175.775 174.900 -0.048 0.000 1.041 149 G CA 0.279 45.349 45.100 -0.049 0.000 0.807 149 G HN 0.704 nan 8.290 nan 0.000 0.502 150 G N -1.612 107.120 108.800 -0.113 0.000 2.159 150 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.256 150 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.256 150 G C 0.178 175.072 174.900 -0.010 0.000 0.977 150 G CA 1.322 46.381 45.100 -0.068 0.000 0.652 150 G HN 1.327 nan 8.290 nan 0.000 0.531 151 K N 0.045 120.422 120.400 -0.037 0.000 2.501 151 K HA 0.650 4.968 4.320 -0.003 0.000 0.252 151 K C -0.021 176.559 176.600 -0.035 0.000 0.934 151 K CA 0.413 56.688 56.287 -0.020 0.000 0.797 151 K CB 1.706 34.203 32.500 -0.005 0.000 1.270 151 K HN 1.589 nan 8.250 nan 0.000 0.431 152 G N 2.336 111.116 108.800 -0.034 0.000 2.339 152 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.381 152 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.381 152 G C -1.708 173.163 174.900 -0.047 0.000 1.400 152 G CA -0.990 44.088 45.100 -0.036 0.000 1.002 152 G HN 0.508 nan 8.290 nan 0.000 0.633 153 N N -1.090 117.578 118.700 -0.054 0.000 2.466 153 N HA 0.659 5.398 4.740 -0.003 0.000 0.294 153 N C -0.637 174.848 175.510 -0.042 0.000 1.129 153 N CA -0.377 52.631 53.050 -0.070 0.000 0.931 153 N CB 2.215 40.628 38.487 -0.123 0.000 1.193 153 N HN 0.487 nan 8.380 nan 0.000 0.500 154 V N 2.065 121.959 119.914 -0.034 0.000 2.443 154 V HA 0.228 4.347 4.120 -0.003 0.000 0.293 154 V C -0.328 175.793 176.094 0.045 0.000 1.021 154 V CA -0.822 61.491 62.300 0.022 0.000 0.848 154 V CB 1.768 33.593 31.823 0.004 0.000 0.998 154 V HN 0.444 nan 8.190 nan 0.000 0.424 155 L N 6.881 128.162 121.223 0.097 0.000 2.319 155 L HA 0.521 4.859 4.340 -0.003 0.000 0.280 155 L C -0.285 176.718 176.870 0.222 0.000 1.099 155 L CA 0.584 55.491 54.840 0.113 0.000 0.828 155 L CB 1.235 43.372 42.059 0.130 0.000 1.150 155 L HN 0.456 nan 8.230 nan 0.000 0.442 156 V N 6.324 126.342 119.914 0.173 0.000 2.487 156 V HA 0.375 4.494 4.120 -0.003 0.000 0.298 156 V C -0.503 175.735 176.094 0.241 0.000 1.028 156 V CA -0.480 62.037 62.300 0.363 0.000 0.860 156 V CB 1.382 33.408 31.823 0.338 0.000 0.991 156 V HN 0.462 nan 8.190 nan 0.000 0.427 157 F N 3.741 123.894 119.950 0.339 0.000 2.404 157 F HA 0.453 4.977 4.527 -0.006 0.000 0.358 157 F C 0.735 176.734 175.800 0.332 0.000 1.120 157 F CA -0.212 57.933 58.000 0.243 0.000 1.144 157 F CB 0.988 40.071 39.000 0.139 0.000 1.133 157 F HN 0.475 nan 8.300 nan 0.000 0.495 158 N N 1.931 120.830 118.700 0.332 0.000 2.703 158 N HA 0.235 4.973 4.740 -0.003 0.000 0.283 158 N C 0.557 176.136 175.510 0.114 0.000 1.851 158 N CA -0.061 53.132 53.050 0.238 0.000 0.826 158 N CB 0.602 39.078 38.487 -0.020 0.000 1.239 158 N HN 0.640 nan 8.380 nan 0.000 0.495 159 G N -0.888 108.013 108.800 0.168 0.000 3.233 159 G HA2 0.158 4.117 3.960 -0.003 0.000 0.234 159 G HA3 0.158 4.117 3.960 -0.003 0.000 0.234 159 G C 0.034 174.700 174.900 -0.390 0.000 1.137 159 G CA -0.014 45.023 45.100 -0.104 0.000 0.763 159 G HN 0.351 nan 8.290 nan 0.000 0.549 160 F N -1.237 118.765 119.950 0.086 0.000 2.815 160 F HA 0.309 4.842 4.527 0.011 0.000 0.335 160 F C 1.241 177.054 175.800 0.023 0.000 1.179 160 F CA -0.991 57.010 58.000 0.002 0.000 1.204 160 F CB 0.453 39.376 39.000 -0.130 0.000 1.050 160 F HN 0.104 nan 8.300 nan 0.000 0.510 161 Y N 1.300 121.627 120.300 0.044 0.000 2.315 161 Y HA -0.257 4.289 4.550 -0.006 0.000 0.288 161 Y C 2.496 178.405 175.900 0.014 0.000 1.154 161 Y CA 1.844 59.947 58.100 0.006 0.000 1.229 161 Y CB -0.100 38.305 38.460 -0.093 0.000 0.980 161 Y HN 0.155 nan 8.280 nan 0.000 0.540 162 S N -1.344 114.394 115.700 0.064 0.000 2.555 162 S HA 0.019 4.487 4.470 -0.003 0.000 0.230 162 S C 0.443 175.026 174.600 -0.027 0.000 0.978 162 S CA 0.228 58.432 58.200 0.007 0.000 0.934 162 S CB -0.866 62.357 63.200 0.038 0.000 0.766 162 S HN -0.002 nan 8.310 nan 0.000 0.533 163 V N 3.622 123.519 119.914 -0.027 0.000 2.406 163 V HA 0.247 4.365 4.120 -0.003 0.000 0.272 163 V C -1.335 174.685 176.094 -0.124 0.000 1.043 163 V CA -1.754 60.512 62.300 -0.058 0.000 0.915 163 V CB 0.933 32.717 31.823 -0.065 0.000 0.988 163 V HN 0.114 nan 8.190 nan 0.000 0.466 164 P HA -0.237 nan 4.420 nan 0.000 0.217 164 P C 1.805 179.012 177.300 -0.153 0.000 1.162 164 P CA 2.010 65.034 63.100 -0.126 0.000 0.901 164 P CB -0.002 31.659 31.700 -0.065 0.000 0.793 165 V N -3.467 116.363 119.914 -0.140 0.000 2.515 165 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 165 V C 2.098 178.118 176.094 -0.123 0.000 1.058 165 V CA 1.991 64.199 62.300 -0.155 0.000 1.064 165 V CB -1.837 29.887 31.823 -0.165 0.000 0.675 165 V HN 0.121 nan 8.190 nan 0.000 0.461 166 c N -0.308 118.230 118.600 -0.104 0.000 2.464 166 c HA 0.059 4.628 4.570 -0.003 0.000 0.278 166 c C 2.693 176.822 174.090 0.064 0.000 1.375 166 c CA 0.983 57.324 56.329 0.020 0.000 1.761 166 c CB -0.873 41.658 42.510 0.034 0.000 1.944 166 c HN 0.611 nan 8.230 nan 0.000 0.509 167 K N 1.313 121.595 120.400 -0.197 0.000 2.026 167 K HA -0.084 4.235 4.320 -0.003 0.000 0.208 167 K C 1.732 178.278 176.600 -0.089 0.000 1.048 167 K CA 1.573 57.580 56.287 -0.466 0.000 0.929 167 K CB -0.333 31.776 32.500 -0.651 0.000 0.713 167 K HN 0.470 nan 8.250 nan 0.000 0.439 168 I N 0.473 120.967 120.570 -0.125 0.000 2.163 168 I HA -0.268 3.901 4.170 -0.003 0.000 0.240 168 I C 2.580 178.683 176.117 -0.023 0.000 1.081 168 I CA 1.197 62.400 61.300 -0.162 0.000 1.353 168 I CB -0.244 37.491 38.000 -0.441 0.000 1.054 168 I HN 0.108 nan 8.210 nan 0.000 0.407 169 R N -0.320 120.220 120.500 0.067 0.000 2.091 169 R HA -0.237 4.101 4.340 -0.003 0.000 0.238 169 R C 2.375 178.904 176.300 0.382 0.000 1.136 169 R CA 1.900 58.149 56.100 0.248 0.000 0.959 169 R CB -0.566 29.923 30.300 0.315 0.000 0.856 169 R HN 0.367 nan 8.270 nan 0.000 0.437 170 Y N 1.733 122.217 120.300 0.306 0.000 2.163 170 Y HA -0.194 4.358 4.550 0.003 0.000 0.288 170 Y C 1.710 177.619 175.900 0.015 0.000 1.136 170 Y CA 1.598 59.769 58.100 0.118 0.000 1.147 170 Y CB -0.092 38.592 38.460 0.374 0.000 0.987 170 Y HN -0.005 nan 8.280 nan 0.000 0.509 171 D N -0.185 120.315 120.400 0.168 0.000 2.123 171 D HA -0.193 4.445 4.640 -0.003 0.000 0.196 171 D C 2.063 178.347 176.300 -0.025 0.000 0.992 171 D CA 1.390 55.428 54.000 0.063 0.000 0.833 171 D CB -0.213 40.668 40.800 0.136 0.000 0.954 171 D HN 0.454 nan 8.370 nan 0.000 0.455 172 Q N -0.265 119.534 119.800 -0.002 0.000 2.119 172 Q HA -0.086 4.252 4.340 -0.003 0.000 0.201 172 Q C 2.159 178.140 176.000 -0.031 0.000 0.972 172 Q CA 0.502 56.330 55.803 0.042 0.000 0.847 172 Q CB -0.359 28.416 28.738 0.063 0.000 0.903 172 Q HN 0.356 nan 8.270 nan 0.000 0.433 173 M N 0.948 120.428 119.600 -0.201 0.000 2.080 173 M HA -0.211 4.267 4.480 -0.003 0.000 0.260 173 M C 1.974 178.055 176.300 -0.365 0.000 1.068 173 M CA 1.702 56.773 55.300 -0.382 0.000 1.109 173 M CB -0.268 31.822 32.600 -0.850 0.000 1.342 173 M HN 0.002 nan 8.290 nan 0.000 0.405 174 K N -0.994 119.138 120.400 -0.447 0.000 2.097 174 K HA -0.204 4.115 4.320 -0.003 0.000 0.205 174 K C 1.980 178.504 176.600 -0.126 0.000 1.050 174 K CA 1.484 57.556 56.287 -0.359 0.000 0.938 174 K CB -0.538 31.672 32.500 -0.484 0.000 0.718 174 K HN 0.417 nan 8.250 nan 0.000 0.442 175 Y N 0.075 120.278 120.300 -0.160 0.000 2.145 175 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 175 Y C 1.821 177.692 175.900 -0.048 0.000 1.145 175 Y CA 1.526 59.579 58.100 -0.079 0.000 1.148 175 Y CB -0.088 38.347 38.460 -0.042 0.000 0.981 175 Y HN -0.154 nan 8.280 nan 0.000 0.507 176 V N 0.117 119.977 119.914 -0.091 0.000 2.332 176 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 176 V C 2.191 178.287 176.094 0.003 0.000 1.055 176 V CA 1.844 64.099 62.300 -0.074 0.000 1.038 176 V CB -0.673 31.150 31.823 0.000 0.000 0.651 176 V HN 0.378 nan 8.190 nan 0.000 0.450 177 L N -0.368 120.824 121.223 -0.052 0.000 2.291 177 L HA -0.097 4.241 4.340 -0.003 0.000 0.214 177 L C 2.299 179.161 176.870 -0.013 0.000 1.120 177 L CA 1.495 56.333 54.840 -0.002 0.000 0.799 177 L CB -0.725 41.269 42.059 -0.109 0.000 0.925 177 L HN 0.394 nan 8.230 nan 0.000 0.446 178 E N -0.594 119.539 120.200 -0.112 0.000 2.118 178 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 178 E C 2.169 178.658 176.600 -0.185 0.000 0.992 178 E CA 1.138 57.450 56.400 -0.147 0.000 0.804 178 E CB -0.212 29.366 29.700 -0.203 0.000 0.741 178 E HN 0.538 nan 8.360 nan 0.000 0.458 179 A N 0.395 123.058 122.820 -0.262 0.000 2.168 179 A HA -0.032 4.286 4.320 -0.003 0.000 0.215 179 A C 0.401 177.588 177.584 -0.661 0.000 1.152 179 A CA 0.536 52.286 52.037 -0.479 0.000 0.716 179 A CB -0.061 18.561 19.000 -0.631 0.000 0.794 179 A HN 0.108 nan 8.150 nan 0.000 0.465 180 F N -0.133 119.745 119.950 -0.120 0.000 2.443 180 F HA 0.332 4.857 4.527 -0.003 0.000 0.369 180 F C -1.605 174.144 175.800 -0.085 0.000 1.090 180 F CA -2.154 55.790 58.000 -0.094 0.000 1.129 180 F CB 1.561 40.504 39.000 -0.095 0.000 1.367 180 F HN 0.013 nan 8.300 nan 0.000 0.465 181 P HA -0.128 nan 4.420 nan 0.000 0.222 181 P C 0.514 177.823 177.300 0.015 0.000 1.147 181 P CA 1.267 64.367 63.100 -0.001 0.000 0.790 181 P CB 0.470 32.153 31.700 -0.027 0.000 0.780 182 D N -0.713 119.713 120.400 0.043 0.000 2.339 182 D HA 0.076 4.715 4.640 -0.003 0.000 0.217 182 D C 0.103 176.410 176.300 0.012 0.000 1.050 182 D CA 0.230 54.244 54.000 0.024 0.000 0.856 182 D CB 0.373 41.189 40.800 0.027 0.000 0.922 182 D HN 0.027 nan 8.370 nan 0.000 0.518 183 V N 1.438 121.368 119.914 0.027 0.000 2.328 183 V HA 0.299 4.417 4.120 -0.003 0.000 0.278 183 V C 0.206 176.280 176.094 -0.033 0.000 1.021 183 V CA -0.562 61.725 62.300 -0.022 0.000 0.838 183 V CB 1.556 33.342 31.823 -0.061 0.000 0.999 183 V HN -0.198 nan 8.190 nan 0.000 0.447 184 K N 4.265 124.635 120.400 -0.049 0.000 2.318 184 K HA 0.667 4.985 4.320 -0.003 0.000 0.249 184 K C -0.963 175.599 176.600 -0.064 0.000 0.942 184 K CA -0.794 55.460 56.287 -0.055 0.000 0.808 184 K CB 2.843 35.314 32.500 -0.049 0.000 1.189 184 K HN 0.493 nan 8.250 nan 0.000 0.428 185 I N 4.663 125.196 120.570 -0.062 0.000 2.352 185 I HA 0.166 4.335 4.170 -0.003 0.000 0.290 185 I C 0.464 176.556 176.117 -0.043 0.000 1.036 185 I CA -0.556 60.715 61.300 -0.049 0.000 1.336 185 I CB 0.433 38.406 38.000 -0.046 0.000 1.407 185 I HN 0.403 nan 8.210 nan 0.000 0.497 186 I N 4.146 124.685 120.570 -0.051 0.000 2.634 186 I HA 0.227 4.395 4.170 -0.003 0.000 0.284 186 I C 0.066 176.170 176.117 -0.021 0.000 1.124 186 I CA -0.479 60.781 61.300 -0.066 0.000 1.417 186 I CB 0.308 38.219 38.000 -0.148 0.000 1.396 186 I HN 0.460 nan 8.210 nan 0.000 0.571 187 E N 6.320 126.516 120.200 -0.006 0.000 2.197 187 E HA 0.475 4.823 4.350 -0.003 0.000 0.281 187 E C -2.066 174.554 176.600 0.034 0.000 0.995 187 E CA -1.468 54.937 56.400 0.009 0.000 0.808 187 E CB 1.009 30.713 29.700 0.007 0.000 1.093 187 E HN 0.550 nan 8.360 nan 0.000 0.394 188 P HA 0.319 nan 4.420 nan 0.000 0.284 188 P C -0.675 176.605 177.300 -0.032 0.000 1.287 188 P CA -0.663 62.429 63.100 -0.013 0.000 0.824 188 P CB 1.045 32.731 31.700 -0.023 0.000 1.180 189 E N -0.294 119.882 120.200 -0.040 0.000 2.354 189 E HA 0.274 4.623 4.350 -0.003 0.000 0.269 189 E C -0.216 176.309 176.600 -0.126 0.000 1.036 189 E CA -0.416 55.950 56.400 -0.057 0.000 0.876 189 E CB 0.438 30.132 29.700 -0.010 0.000 1.009 189 E HN 0.278 nan 8.360 nan 0.000 0.416 190 L N 2.529 123.589 121.223 -0.272 0.000 2.439 190 L HA 0.356 4.694 4.340 -0.003 0.000 0.261 190 L C 0.338 177.092 176.870 -0.194 0.000 1.153 190 L CA -0.456 54.150 54.840 -0.390 0.000 0.808 190 L CB 0.559 42.026 42.059 -0.987 0.000 1.126 190 L HN 0.309 nan 8.230 nan 0.000 0.460 191 R N 1.348 121.815 120.500 -0.054 0.000 2.239 191 R HA 0.164 4.503 4.340 -0.003 0.000 0.332 191 R C -0.934 175.517 176.300 0.253 0.000 0.988 191 R CA -0.549 55.592 56.100 0.068 0.000 0.859 191 R CB 0.316 30.612 30.300 -0.006 0.000 1.148 191 R HN 0.479 nan 8.270 nan 0.000 0.482 192 D N 2.559 123.228 120.400 0.448 0.000 2.341 192 D HA 0.238 4.876 4.640 -0.003 0.000 0.245 192 D C 0.105 176.619 176.300 0.357 0.000 1.106 192 D CA -0.367 53.928 54.000 0.492 0.000 0.905 192 D CB 1.218 42.325 40.800 0.513 0.000 1.202 192 D HN 0.175 nan 8.370 nan 0.000 0.426 193 V N -1.971 118.164 119.914 0.368 0.000 3.141 193 V HA 0.725 4.843 4.120 -0.003 0.000 0.312 193 V C -0.521 175.839 176.094 0.442 0.000 1.157 193 V CA -1.132 61.335 62.300 0.278 0.000 1.041 193 V CB 1.854 33.754 31.823 0.129 0.000 1.071 193 V HN 0.584 nan 8.190 nan 0.000 0.441 194 I N 2.487 123.285 120.570 0.381 0.000 2.533 194 I HA 0.620 4.788 4.170 -0.003 0.000 0.290 194 I C -2.104 174.113 176.117 0.167 0.000 1.056 194 I CA -1.479 60.002 61.300 0.301 0.000 1.057 194 I CB 2.598 40.800 38.000 0.337 0.000 1.240 194 I HN 0.753 nan 8.210 nan 0.000 0.423 195 P HA 0.444 nan 4.420 nan 0.000 0.310 195 P C -0.951 176.405 177.300 0.094 0.000 1.309 195 P CA -0.575 62.594 63.100 0.114 0.000 0.769 195 P CB 0.325 32.072 31.700 0.078 0.000 1.327 196 N N -2.530 116.210 118.700 0.066 0.000 2.756 196 N HA -0.136 4.602 4.740 -0.003 0.000 0.248 196 N C 0.501 176.034 175.510 0.039 0.000 1.062 196 N CA 0.843 53.916 53.050 0.038 0.000 0.696 196 N CB -2.056 36.450 38.487 0.031 0.000 0.946 196 N HN 0.361 nan 8.380 nan 0.000 0.548 197 T N -0.284 114.291 114.554 0.034 0.000 2.701 197 T HA -0.061 4.287 4.350 -0.003 0.000 0.263 197 T C 1.871 176.519 174.700 -0.087 0.000 1.040 197 T CA 1.265 63.363 62.100 -0.003 0.000 1.147 197 T CB 0.015 68.843 68.868 -0.068 0.000 0.865 197 T HN 0.337 nan 8.240 nan 0.000 0.426 198 I N 1.887 122.393 120.570 -0.106 0.000 2.179 198 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 198 I C 3.024 179.129 176.117 -0.020 0.000 1.088 198 I CA 1.486 62.724 61.300 -0.102 0.000 1.357 198 I CB -0.583 37.368 38.000 -0.082 0.000 1.051 198 I HN 0.437 nan 8.210 nan 0.000 0.409 199 Q N 0.064 119.853 119.800 -0.018 0.000 2.123 199 Q HA -0.160 4.178 4.340 -0.003 0.000 0.199 199 Q C 2.227 178.259 176.000 0.053 0.000 0.966 199 Q CA 1.789 57.582 55.803 -0.017 0.000 0.845 199 Q CB -0.521 28.174 28.738 -0.072 0.000 0.907 199 Q HN 0.345 nan 8.270 nan 0.000 0.439 200 S N 0.804 116.535 115.700 0.053 0.000 2.383 200 S HA -0.075 4.394 4.470 -0.003 0.000 0.227 200 S C 2.054 176.744 174.600 0.148 0.000 1.026 200 S CA 1.054 59.312 58.200 0.096 0.000 0.981 200 S CB -0.281 62.977 63.200 0.097 0.000 0.818 200 S HN 0.547 nan 8.310 nan 0.000 0.472 201 A N 0.090 122.958 122.820 0.079 0.000 1.873 201 A HA 0.001 4.319 4.320 -0.003 0.000 0.215 201 A C 1.997 179.663 177.584 0.137 0.000 1.186 201 A CA 1.425 53.479 52.037 0.028 0.000 0.616 201 A CB -1.320 17.478 19.000 -0.338 0.000 0.823 201 A HN 0.754 nan 8.150 nan 0.000 0.442 202 Y N 1.358 121.647 120.300 -0.017 0.000 2.114 202 Y HA -0.290 4.258 4.550 -0.004 0.000 0.282 202 Y C 2.757 178.685 175.900 0.047 0.000 1.165 202 Y CA 2.072 60.177 58.100 0.007 0.000 1.148 202 Y CB -0.100 38.353 38.460 -0.012 0.000 0.972 202 Y HN 0.343 nan 8.280 nan 0.000 0.504 203 S N 0.531 116.442 115.700 0.353 0.000 2.368 203 S HA -0.182 4.286 4.470 -0.003 0.000 0.224 203 S C 1.591 176.295 174.600 0.174 0.000 1.029 203 S CA 1.195 59.541 58.200 0.244 0.000 0.988 203 S CB -0.369 62.923 63.200 0.154 0.000 0.838 203 S HN 0.544 nan 8.310 nan 0.000 0.462 204 N N 1.370 120.189 118.700 0.198 0.000 2.120 204 N HA -0.037 4.701 4.740 -0.003 0.000 0.188 204 N C 1.763 177.374 175.510 0.168 0.000 1.024 204 N CA 0.929 54.091 53.050 0.186 0.000 0.852 204 N CB -0.597 38.059 38.487 0.282 0.000 1.003 204 N HN 0.211 nan 8.380 nan 0.000 0.424 205 V N 1.287 121.321 119.914 0.200 0.000 2.358 205 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 205 V C 2.184 178.312 176.094 0.056 0.000 1.047 205 V CA 1.715 64.096 62.300 0.135 0.000 1.035 205 V CB -0.974 30.902 31.823 0.087 0.000 0.658 205 V HN 0.339 nan 8.190 nan 0.000 0.452 206 T N -0.226 114.345 114.554 0.029 0.000 2.720 206 T HA -0.222 4.127 4.350 -0.003 0.000 0.268 206 T C 1.624 176.344 174.700 0.034 0.000 1.037 206 T CA 1.778 63.890 62.100 0.020 0.000 1.144 206 T CB -0.427 68.481 68.868 0.065 0.000 0.864 206 T HN 0.460 nan 8.240 nan 0.000 0.444 207 D N 0.643 121.071 120.400 0.046 0.000 2.123 207 D HA -0.052 4.587 4.640 -0.003 0.000 0.196 207 D C 1.933 178.230 176.300 -0.005 0.000 0.992 207 D CA 1.013 55.024 54.000 0.019 0.000 0.833 207 D CB -0.316 40.499 40.800 0.024 0.000 0.954 207 D HN 0.188 nan 8.370 nan 0.000 0.455 208 M N -0.239 119.382 119.600 0.035 0.000 2.288 208 M HA 0.070 4.549 4.480 -0.003 0.000 0.266 208 M C 1.846 178.204 176.300 0.097 0.000 1.072 208 M CA 0.772 56.115 55.300 0.072 0.000 1.132 208 M CB -0.121 32.564 32.600 0.142 0.000 1.386 208 M HN -0.049 nan 8.290 nan 0.000 0.432 209 L N -1.558 119.706 121.223 0.069 0.000 2.156 209 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 209 L C 2.068 178.950 176.870 0.021 0.000 1.095 209 L CA 1.060 55.938 54.840 0.062 0.000 0.770 209 L CB -0.867 41.212 42.059 0.032 0.000 0.914 209 L HN 0.234 nan 8.230 nan 0.000 0.439 210 T N -0.685 113.861 114.554 -0.014 0.000 2.737 210 T HA -0.204 4.145 4.350 -0.003 0.000 0.265 210 T C 1.962 176.601 174.700 -0.102 0.000 1.038 210 T CA 1.205 63.281 62.100 -0.040 0.000 1.144 210 T CB -0.018 68.829 68.868 -0.035 0.000 0.866 210 T HN 0.207 nan 8.240 nan 0.000 0.434 211 K N -0.044 120.238 120.400 -0.198 0.000 2.097 211 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 211 K C -0.329 175.923 176.600 -0.580 0.000 1.050 211 K CA 1.086 57.104 56.287 -0.448 0.000 0.938 211 K CB 0.063 32.171 32.500 -0.654 0.000 0.718 211 K HN 0.361 nan 8.250 nan 0.000 0.442 212 Y N 0.417 120.719 120.300 0.005 0.000 2.863 212 Y HA 0.254 4.802 4.550 -0.004 0.000 0.348 212 Y C -1.988 173.915 175.900 0.006 0.000 1.028 212 Y CA -2.580 55.523 58.100 0.005 0.000 1.213 212 Y CB 1.381 39.845 38.460 0.007 0.000 1.120 212 Y HN 0.119 nan 8.280 nan 0.000 0.598 213 P HA -0.029 nan 4.420 nan 0.000 0.230 213 P C -0.284 177.054 177.300 0.062 0.000 1.168 213 P CA 0.666 63.804 63.100 0.062 0.000 0.793 213 P CB 0.584 32.301 31.700 0.029 0.000 0.851 214 N N 1.233 119.977 118.700 0.074 0.000 2.482 214 N HA 0.000 4.738 4.740 -0.003 0.000 0.260 214 N C 0.685 176.222 175.510 0.044 0.000 1.236 214 N CA -0.015 53.067 53.050 0.052 0.000 0.938 214 N CB 0.564 39.082 38.487 0.051 0.000 1.128 214 N HN -0.064 nan 8.380 nan 0.000 0.448 215 E N -0.005 120.213 120.200 0.030 0.000 2.505 215 E HA 0.060 4.408 4.350 -0.003 0.000 0.197 215 E C 0.979 177.590 176.600 0.018 0.000 1.111 215 E CA 0.201 56.614 56.400 0.022 0.000 0.887 215 E CB -0.307 29.402 29.700 0.016 0.000 0.913 215 E HN 0.784 nan 8.360 nan 0.000 0.517 216 G N -0.791 108.020 108.800 0.017 0.000 4.162 216 G HA2 -0.022 3.937 3.960 -0.003 0.000 0.252 216 G HA3 -0.022 3.937 3.960 -0.003 0.000 0.252 216 G C 0.463 175.358 174.900 -0.009 0.000 1.064 216 G CA -0.376 44.727 45.100 0.005 0.000 0.850 216 G HN 0.017 nan 8.290 nan 0.000 0.454 217 D N 0.135 120.534 120.400 -0.003 0.000 2.183 217 D HA 0.065 4.704 4.640 -0.003 0.000 0.203 217 D C 0.853 177.083 176.300 -0.117 0.000 0.969 217 D CA 0.829 54.798 54.000 -0.051 0.000 0.842 217 D CB 1.135 41.946 40.800 0.019 0.000 0.957 217 D HN 0.234 nan 8.370 nan 0.000 0.484 218 V N -0.859 119.027 119.914 -0.047 0.000 2.760 218 V HA 0.664 4.782 4.120 -0.003 0.000 0.309 218 V C 0.353 176.452 176.094 0.009 0.000 1.077 218 V CA -0.284 61.993 62.300 -0.038 0.000 0.910 218 V CB 2.021 33.838 31.823 -0.009 0.000 1.008 218 V HN 0.087 nan 8.190 nan 0.000 0.424 219 G N 3.970 112.782 108.800 0.021 0.000 2.989 219 G HA2 0.715 4.673 3.960 -0.003 0.000 0.221 219 G HA3 0.715 4.673 3.960 -0.003 0.000 0.221 219 G C 0.139 175.095 174.900 0.093 0.000 1.050 219 G CA 0.584 45.710 45.100 0.042 0.000 0.913 219 G HN 1.499 nan 8.290 nan 0.000 0.587 220 A N -0.033 122.858 122.820 0.117 0.000 2.594 220 A HA 0.789 5.107 4.320 -0.003 0.000 0.295 220 A C -1.773 175.951 177.584 0.235 0.000 1.071 220 A CA -0.526 51.644 52.037 0.221 0.000 0.685 220 A CB 1.210 20.337 19.000 0.211 0.000 1.285 220 A HN 0.186 nan 8.150 nan 0.000 0.405 221 I N 0.408 121.168 120.570 0.318 0.000 2.533 221 I HA 0.456 4.625 4.170 -0.003 0.000 0.290 221 I C -1.135 175.236 176.117 0.423 0.000 1.056 221 I CA -0.213 61.284 61.300 0.329 0.000 1.057 221 I CB 2.020 40.172 38.000 0.253 0.000 1.240 221 I HN 0.837 nan 8.210 nan 0.000 0.423 222 W N 6.463 127.912 121.300 0.248 0.000 2.736 222 W HA 0.799 5.456 4.660 -0.006 0.000 0.335 222 W C -1.094 175.564 176.519 0.231 0.000 1.059 222 W CA -0.297 57.180 57.345 0.219 0.000 1.226 222 W CB 1.746 31.307 29.460 0.168 0.000 1.416 222 W HN 0.569 nan 8.180 nan 0.000 0.505 223 A N 2.831 125.169 122.820 -0.803 0.000 2.566 223 A HA 0.455 4.774 4.320 -0.003 0.000 0.292 223 A C 0.303 176.996 177.584 -1.485 0.000 1.112 223 A CA -0.230 51.254 52.037 -0.923 0.000 0.707 223 A CB 0.460 19.174 19.000 -0.477 0.000 1.302 223 A HN 1.205 nan 8.150 nan 0.000 0.409 224 c N -0.694 117.390 118.600 -0.860 0.000 2.539 224 c HA 0.449 5.017 4.570 -0.003 0.000 0.271 224 c C 0.386 174.399 174.090 -0.129 0.000 1.412 224 c CA -0.157 55.926 56.329 -0.409 0.000 1.729 224 c CB -1.924 40.604 42.510 0.030 0.000 1.739 224 c HN 1.016 nan 8.230 nan 0.000 0.570 225 W N -0.781 120.213 121.300 -0.510 0.000 3.074 225 W HA 0.449 5.105 4.660 -0.006 0.000 0.332 225 W C -0.270 175.940 176.519 -0.514 0.000 1.253 225 W CA -1.160 55.903 57.345 -0.469 0.000 1.180 225 W CB -0.174 28.999 29.460 -0.479 0.000 1.445 225 W HN -0.208 nan 8.180 nan 0.000 0.573 226 D N 0.827 120.927 120.400 -0.499 0.000 2.097 226 D HA -0.142 4.497 4.640 -0.003 0.000 0.195 226 D C 2.151 177.907 176.300 -0.907 0.000 0.989 226 D CA 1.938 55.505 54.000 -0.720 0.000 0.827 226 D CB 0.040 40.623 40.800 -0.361 0.000 0.966 226 D HN 0.157 nan 8.370 nan 0.000 0.456 227 V N 2.218 121.500 119.914 -1.053 0.000 2.287 227 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 227 V C -0.696 174.871 176.094 -0.878 0.000 1.053 227 V CA 1.944 63.667 62.300 -0.961 0.000 1.027 227 V CB -1.640 29.527 31.823 -1.093 0.000 0.646 227 V HN 0.243 nan 8.190 nan 0.000 0.447 228 P HA -0.137 nan 4.420 nan 0.000 0.220 228 P C 1.729 178.621 177.300 -0.680 0.000 1.148 228 P CA 1.396 64.015 63.100 -0.801 0.000 0.803 228 P CB -0.144 31.019 31.700 -0.896 0.000 0.782 229 M N -1.191 117.968 119.600 -0.736 0.000 2.394 229 M HA -0.015 4.464 4.480 -0.003 0.000 0.264 229 M C 2.219 178.367 176.300 -0.253 0.000 1.073 229 M CA 0.744 55.702 55.300 -0.569 0.000 1.111 229 M CB -1.274 30.795 32.600 -0.886 0.000 1.401 229 M HN -0.032 nan 8.290 nan 0.000 0.448 230 I N -0.196 120.225 120.570 -0.249 0.000 2.179 230 I HA -0.203 3.966 4.170 -0.003 0.000 0.242 230 I C 2.564 178.666 176.117 -0.025 0.000 1.088 230 I CA 1.475 62.770 61.300 -0.008 0.000 1.357 230 I CB -0.910 37.060 38.000 -0.049 0.000 1.051 230 I HN 0.313 nan 8.210 nan 0.000 0.409 231 G N 0.286 109.029 108.800 -0.096 0.000 2.402 231 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 231 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 231 G C 1.868 176.746 174.900 -0.037 0.000 1.162 231 G CA 0.775 45.875 45.100 0.000 0.000 0.777 231 G HN 0.484 nan 8.290 nan 0.000 0.539 232 A N 0.419 123.160 122.820 -0.132 0.000 1.902 232 A HA -0.028 4.291 4.320 -0.003 0.000 0.217 232 A C 2.542 180.073 177.584 -0.087 0.000 1.181 232 A CA 2.501 54.469 52.037 -0.114 0.000 0.623 232 A CB -0.964 17.955 19.000 -0.135 0.000 0.818 232 A HN 0.309 nan 8.150 nan 0.000 0.443 233 T N -0.009 114.522 114.554 -0.038 0.000 2.708 233 T HA -0.195 4.153 4.350 -0.003 0.000 0.266 233 T C 2.059 176.721 174.700 -0.063 0.000 1.037 233 T CA 1.730 63.815 62.100 -0.025 0.000 1.146 233 T CB -0.318 68.569 68.868 0.031 0.000 0.865 233 T HN 0.620 nan 8.240 nan 0.000 0.435 234 Q N 0.621 120.397 119.800 -0.041 0.000 2.096 234 Q HA -0.088 4.251 4.340 -0.003 0.000 0.204 234 Q C 2.718 178.588 176.000 -0.216 0.000 0.982 234 Q CA 1.547 57.340 55.803 -0.016 0.000 0.850 234 Q CB -0.372 28.469 28.738 0.172 0.000 0.901 234 Q HN 0.582 nan 8.270 nan 0.000 0.422 235 A N 0.659 123.150 122.820 -0.547 0.000 1.877 235 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 235 A C 2.051 179.427 177.584 -0.348 0.000 1.186 235 A CA 1.154 52.692 52.037 -0.831 0.000 0.620 235 A CB -0.692 17.826 19.000 -0.803 0.000 0.822 235 A HN 0.303 nan 8.150 nan 0.000 0.443 236 L N -1.245 119.858 121.223 -0.200 0.000 2.046 236 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 236 L C 2.884 179.705 176.870 -0.082 0.000 1.077 236 L CA 1.791 56.569 54.840 -0.104 0.000 0.747 236 L CB -0.531 41.490 42.059 -0.062 0.000 0.896 236 L HN 0.515 nan 8.230 nan 0.000 0.432 237 Q N -0.084 119.666 119.800 -0.084 0.000 2.030 237 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 237 Q C 2.292 178.268 176.000 -0.041 0.000 0.986 237 Q CA 2.082 57.853 55.803 -0.053 0.000 0.843 237 Q CB -0.181 28.533 28.738 -0.041 0.000 0.904 237 Q HN 0.504 nan 8.270 nan 0.000 0.420 238 A N -0.048 122.740 122.820 -0.053 0.000 2.019 238 A HA -0.060 4.258 4.320 -0.003 0.000 0.219 238 A C 2.054 179.624 177.584 -0.023 0.000 1.164 238 A CA 1.530 53.557 52.037 -0.016 0.000 0.644 238 A CB -0.664 18.350 19.000 0.023 0.000 0.805 238 A HN 0.484 nan 8.150 nan 0.000 0.449 239 A N -1.883 120.906 122.820 -0.051 0.000 2.208 239 A HA 0.409 4.727 4.320 -0.003 0.000 0.209 239 A C 1.845 179.418 177.584 -0.018 0.000 1.161 239 A CA 1.181 53.199 52.037 -0.032 0.000 0.782 239 A CB -0.827 18.148 19.000 -0.042 0.000 0.816 239 A HN 1.834 nan 8.150 nan 0.000 0.477 240 G N -0.552 108.235 108.800 -0.020 0.000 2.153 240 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.252 240 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.252 240 G C 0.140 175.032 174.900 -0.013 0.000 0.994 240 G CA 0.135 45.227 45.100 -0.014 0.000 0.698 240 G HN 0.433 nan 8.290 nan 0.000 0.521 241 R N 1.018 121.508 120.500 -0.017 0.000 2.248 241 R HA 0.324 4.663 4.340 -0.003 0.000 0.337 241 R C 1.511 177.802 176.300 -0.015 0.000 1.106 241 R CA 0.571 56.665 56.100 -0.010 0.000 0.959 241 R CB 0.356 30.652 30.300 -0.006 0.000 1.075 241 R HN 0.472 nan 8.270 nan 0.000 0.480 242 T N -2.711 111.836 114.554 -0.012 0.000 3.129 242 T HA -0.053 4.295 4.350 -0.003 0.000 0.251 242 T C 0.837 175.532 174.700 -0.009 0.000 1.117 242 T CA 0.264 62.354 62.100 -0.015 0.000 1.034 242 T CB 0.066 68.925 68.868 -0.014 0.000 0.968 242 T HN 0.493 nan 8.240 nan 0.000 0.526 243 D N 0.674 121.074 120.400 -0.000 0.000 2.349 243 D HA 0.137 4.776 4.640 -0.003 0.000 0.214 243 D C 0.445 176.757 176.300 0.019 0.000 1.063 243 D CA -0.280 53.725 54.000 0.009 0.000 0.847 243 D CB 0.235 41.041 40.800 0.011 0.000 0.933 243 D HN 0.437 nan 8.370 nan 0.000 0.513 244 I N 0.900 121.481 120.570 0.018 0.000 2.474 244 I HA 0.348 4.517 4.170 -0.003 0.000 0.294 244 I C 0.167 176.298 176.117 0.022 0.000 1.005 244 I CA -0.907 60.416 61.300 0.037 0.000 1.113 244 I CB 2.008 40.032 38.000 0.041 0.000 1.289 244 I HN -0.339 nan 8.210 nan 0.000 0.436 245 R N 2.802 123.334 120.500 0.053 0.000 2.711 245 R HA 0.585 4.924 4.340 -0.003 0.000 0.284 245 R C -0.600 175.650 176.300 -0.084 0.000 0.968 245 R CA -0.648 55.421 56.100 -0.052 0.000 0.924 245 R CB 2.383 32.651 30.300 -0.053 0.000 1.162 245 R HN 0.744 nan 8.270 nan 0.000 0.465 246 T N -0.939 113.464 114.554 -0.251 0.000 2.925 246 T HA 0.668 5.017 4.350 -0.003 0.000 0.285 246 T C -0.721 173.754 174.700 -0.374 0.000 1.021 246 T CA -0.583 61.446 62.100 -0.119 0.000 1.042 246 T CB 0.997 69.896 68.868 0.052 0.000 1.037 246 T HN 0.421 nan 8.240 nan 0.000 0.481 247 Y N -0.062 120.320 120.300 0.136 0.000 2.421 247 Y HA 0.707 5.255 4.550 -0.004 0.000 0.339 247 Y C 0.541 176.339 175.900 -0.171 0.000 0.996 247 Y CA -0.714 57.448 58.100 0.102 0.000 1.046 247 Y CB 2.653 41.216 38.460 0.172 0.000 1.226 247 Y HN 1.261 nan 8.280 nan 0.000 0.445 248 G N 0.580 109.318 108.800 -0.103 0.000 2.749 248 G HA2 0.677 4.635 3.960 -0.003 0.000 0.300 248 G HA3 0.677 4.635 3.960 -0.003 0.000 0.300 248 G C -2.166 172.617 174.900 -0.196 0.000 1.352 248 G CA -0.864 44.004 45.100 -0.386 0.000 0.789 248 G HN 0.400 nan 8.290 nan 0.000 0.509 249 V N 0.209 119.985 119.914 -0.229 0.000 2.638 249 V HA 0.722 4.841 4.120 -0.003 0.000 0.306 249 V C -0.359 175.688 176.094 -0.079 0.000 1.052 249 V CA -0.226 62.019 62.300 -0.092 0.000 0.885 249 V CB 1.912 33.684 31.823 -0.086 0.000 0.999 249 V HN 0.951 nan 8.190 nan 0.000 0.424 250 D N 2.530 122.943 120.400 0.020 0.000 3.545 250 D HA 0.018 4.657 4.640 -0.003 0.000 0.316 250 D C 1.088 177.517 176.300 0.214 0.000 0.386 250 D CA 1.295 55.363 54.000 0.114 0.000 0.804 250 D CB -0.935 39.926 40.800 0.102 0.000 1.537 250 D HN 1.372 nan 8.370 nan 0.000 0.473 251 G N 1.189 110.090 108.800 0.169 0.000 2.164 251 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.212 251 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.212 251 G C 0.110 175.112 174.900 0.170 0.000 1.031 251 G CA 0.813 46.017 45.100 0.173 0.000 0.730 251 G HN 1.035 nan 8.290 nan 0.000 0.501 252 S N -0.112 115.692 115.700 0.173 0.000 2.537 252 S HA 0.460 4.929 4.470 -0.003 0.000 0.286 252 S C -0.349 174.327 174.600 0.127 0.000 1.299 252 S CA -0.203 58.089 58.200 0.152 0.000 1.067 252 S CB 1.720 64.996 63.200 0.126 0.000 0.864 252 S HN 0.058 nan 8.310 nan 0.000 0.494 253 P HA -0.217 nan 4.420 nan 0.000 0.217 253 P C 1.256 178.586 177.300 0.050 0.000 1.151 253 P CA 1.840 64.978 63.100 0.062 0.000 0.849 253 P CB -0.053 31.675 31.700 0.047 0.000 0.787 254 E N -1.845 118.392 120.200 0.060 0.000 2.106 254 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 254 E C 1.889 178.527 176.600 0.064 0.000 0.984 254 E CA 0.856 57.285 56.400 0.048 0.000 0.806 254 E CB -1.035 28.692 29.700 0.045 0.000 0.750 254 E HN 0.224 nan 8.360 nan 0.000 0.458 255 F N 1.850 121.769 119.950 -0.053 0.000 2.234 255 F HA -0.067 4.459 4.527 -0.000 0.000 0.296 255 F C 2.141 177.907 175.800 -0.055 0.000 1.089 255 F CA 0.599 58.555 58.000 -0.074 0.000 1.343 255 F CB -0.005 38.933 39.000 -0.102 0.000 1.040 255 F HN -0.206 nan 8.300 nan 0.000 0.498 256 V N 0.290 120.215 119.914 0.019 0.000 2.252 256 V HA -0.354 3.765 4.120 -0.003 0.000 0.249 256 V C 2.392 178.416 176.094 -0.117 0.000 1.056 256 V CA 2.415 64.689 62.300 -0.045 0.000 1.022 256 V CB -0.729 31.110 31.823 0.026 0.000 0.641 256 V HN 0.354 nan 8.190 nan 0.000 0.445 257 E N -0.717 119.431 120.200 -0.085 0.000 2.118 257 E HA -0.248 4.101 4.350 -0.003 0.000 0.195 257 E C 2.247 178.761 176.600 -0.144 0.000 0.992 257 E CA 1.512 57.859 56.400 -0.089 0.000 0.804 257 E CB -0.114 29.555 29.700 -0.051 0.000 0.741 257 E HN 0.561 nan 8.360 nan 0.000 0.458 258 M N -0.404 119.062 119.600 -0.223 0.000 2.175 258 M HA -0.156 4.323 4.480 -0.003 0.000 0.264 258 M C 2.259 178.340 176.300 -0.364 0.000 1.063 258 M CA 0.899 56.019 55.300 -0.299 0.000 1.119 258 M CB 0.092 32.454 32.600 -0.397 0.000 1.377 258 M HN 0.037 nan 8.290 nan 0.000 0.415 259 V N 0.176 119.812 119.914 -0.462 0.000 2.343 259 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 259 V C 2.515 178.489 176.094 -0.200 0.000 1.051 259 V CA 2.013 64.093 62.300 -0.367 0.000 1.036 259 V CB -1.022 30.596 31.823 -0.341 0.000 0.654 259 V HN 0.523 nan 8.190 nan 0.000 0.451 260 A N -0.354 122.373 122.820 -0.155 0.000 2.066 260 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 260 A C 1.231 178.763 177.584 -0.088 0.000 1.157 260 A CA 0.958 52.938 52.037 -0.096 0.000 0.670 260 A CB -0.418 18.540 19.000 -0.070 0.000 0.804 260 A HN 0.561 nan 8.150 nan 0.000 0.453 261 D N -0.023 120.313 120.400 -0.107 0.000 2.339 261 D HA 0.193 4.831 4.640 -0.003 0.000 0.256 261 D C -1.479 174.769 176.300 -0.086 0.000 1.214 261 D CA -2.128 51.820 54.000 -0.087 0.000 0.877 261 D CB 1.063 41.809 40.800 -0.090 0.000 1.111 261 D HN 0.089 nan 8.370 nan 0.000 0.478 262 P HA -0.090 nan 4.420 nan 0.000 0.230 262 P C 0.422 177.690 177.300 -0.053 0.000 1.158 262 P CA 0.705 63.772 63.100 -0.055 0.000 0.769 262 P CB 0.469 32.145 31.700 -0.039 0.000 0.807 263 E N -0.167 120.000 120.200 -0.054 0.000 2.318 263 E HA 0.024 4.373 4.350 -0.003 0.000 0.193 263 E C 0.963 177.528 176.600 -0.059 0.000 0.998 263 E CA 0.301 56.673 56.400 -0.047 0.000 0.859 263 E CB -0.138 29.538 29.700 -0.039 0.000 0.812 263 E HN 0.146 nan 8.360 nan 0.000 0.492 264 S N 2.503 118.155 115.700 -0.080 0.000 2.537 264 S HA 0.164 4.632 4.470 -0.003 0.000 0.275 264 S C -1.956 172.575 174.600 -0.115 0.000 1.272 264 S CA -1.516 56.624 58.200 -0.101 0.000 1.050 264 S CB 1.176 64.296 63.200 -0.133 0.000 0.961 264 S HN -0.172 nan 8.310 nan 0.000 0.496 265 P HA 0.167 nan 4.420 nan 0.000 0.256 265 P C -0.209 176.993 177.300 -0.163 0.000 1.335 265 P CA 0.021 63.057 63.100 -0.108 0.000 0.808 265 P CB -0.542 31.116 31.700 -0.070 0.000 1.305 266 A N 0.386 123.063 122.820 -0.239 0.000 2.404 266 A HA 0.487 4.805 4.320 -0.003 0.000 0.273 266 A C 1.623 178.976 177.584 -0.385 0.000 1.144 266 A CA 0.119 51.926 52.037 -0.383 0.000 0.806 266 A CB 0.052 18.585 19.000 -0.777 0.000 1.080 266 A HN 0.239 nan 8.150 nan 0.000 0.509 267 G N 1.447 109.971 108.800 -0.460 0.000 2.490 267 G HA2 0.483 4.441 3.960 -0.003 0.000 0.211 267 G HA3 0.483 4.441 3.960 -0.003 0.000 0.211 267 G C 0.482 175.229 174.900 -0.255 0.000 1.159 267 G CA 0.970 45.771 45.100 -0.499 0.000 0.819 267 G HN 1.733 nan 8.290 nan 0.000 0.539 268 A N -1.528 121.187 122.820 -0.175 0.000 2.599 268 A HA 0.628 4.946 4.320 -0.003 0.000 0.294 268 A C -1.978 175.766 177.584 0.268 0.000 1.055 268 A CA -0.281 51.837 52.037 0.135 0.000 0.683 268 A CB 1.505 20.709 19.000 0.339 0.000 1.278 268 A HN 1.033 nan 8.150 nan 0.000 0.412 269 V N 0.650 120.700 119.914 0.226 0.000 2.808 269 V HA 0.749 4.868 4.120 -0.003 0.000 0.308 269 V C -0.064 176.127 176.094 0.161 0.000 1.099 269 V CA 0.113 62.562 62.300 0.249 0.000 0.920 269 V CB 1.773 33.810 31.823 0.357 0.000 1.014 269 V HN 2.147 nan 8.190 nan 0.000 0.425 270 A N 5.841 128.738 122.820 0.129 0.000 2.415 270 A HA 0.776 5.094 4.320 -0.003 0.000 0.309 270 A C 0.492 178.140 177.584 0.107 0.000 1.356 270 A CA 0.294 52.394 52.037 0.104 0.000 0.998 270 A CB 0.057 19.107 19.000 0.083 0.000 1.145 270 A HN 1.765 nan 8.150 nan 0.000 0.545 271 A N 3.770 126.658 122.820 0.113 0.000 2.350 271 A HA 0.486 4.805 4.320 -0.003 0.000 0.293 271 A C 0.452 178.118 177.584 0.138 0.000 1.231 271 A CA -0.267 51.846 52.037 0.127 0.000 0.883 271 A CB 0.024 19.088 19.000 0.107 0.000 1.133 271 A HN 0.877 nan 8.150 nan 0.000 0.533 272 Q N 1.018 120.935 119.800 0.196 0.000 2.185 272 Q HA 0.397 4.735 4.340 -0.003 0.000 0.225 272 Q C -0.680 175.430 176.000 0.183 0.000 0.983 272 Q CA -0.465 55.479 55.803 0.236 0.000 0.950 272 Q CB 1.014 30.010 28.738 0.430 0.000 1.176 272 Q HN 0.773 nan 8.270 nan 0.000 0.510 273 Q N 1.060 120.944 119.800 0.140 0.000 2.721 273 Q HA 0.180 4.519 4.340 -0.003 0.000 0.257 273 Q C -1.902 174.046 176.000 -0.086 0.000 1.070 273 Q CA -1.580 54.242 55.803 0.031 0.000 0.910 273 Q CB 1.058 29.819 28.738 0.038 0.000 1.163 273 Q HN 0.382 nan 8.270 nan 0.000 0.501 274 P HA -0.186 nan 4.420 nan 0.000 0.216 274 P C 0.882 177.932 177.300 -0.416 0.000 1.150 274 P CA 1.293 63.946 63.100 -0.745 0.000 0.837 274 P CB 0.433 31.278 31.700 -1.425 0.000 0.786 275 S N -0.260 115.283 115.700 -0.262 0.000 2.382 275 S HA -0.133 4.336 4.470 -0.003 0.000 0.228 275 S C 1.912 176.448 174.600 -0.106 0.000 1.027 275 S CA 1.087 59.192 58.200 -0.160 0.000 0.991 275 S CB -0.583 62.553 63.200 -0.107 0.000 0.823 275 S HN 0.215 nan 8.310 nan 0.000 0.469 276 E N 0.933 121.087 120.200 -0.077 0.000 2.072 276 E HA -0.010 4.338 4.350 -0.003 0.000 0.190 276 E C 2.051 178.639 176.600 -0.020 0.000 0.982 276 E CA 0.623 57.005 56.400 -0.030 0.000 0.803 276 E CB -0.327 29.377 29.700 0.006 0.000 0.755 276 E HN 0.472 nan 8.360 nan 0.000 0.453 277 I N 0.743 121.297 120.570 -0.027 0.000 2.151 277 I HA -0.254 3.914 4.170 -0.003 0.000 0.243 277 I C 2.477 178.584 176.117 -0.015 0.000 1.080 277 I CA 1.628 62.937 61.300 0.014 0.000 1.339 277 I CB -0.498 37.527 38.000 0.041 0.000 1.039 277 I HN 0.139 nan 8.210 nan 0.000 0.409 278 G N 0.032 108.783 108.800 -0.082 0.000 2.421 278 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.216 278 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.216 278 G C 1.728 176.590 174.900 -0.063 0.000 1.171 278 G CA 0.709 45.763 45.100 -0.077 0.000 0.775 278 G HN 0.266 nan 8.290 nan 0.000 0.543 279 K N -0.282 120.081 120.400 -0.061 0.000 2.063 279 K HA 0.031 4.350 4.320 -0.003 0.000 0.208 279 K C 2.560 179.135 176.600 -0.042 0.000 1.048 279 K CA 0.953 57.209 56.287 -0.053 0.000 0.928 279 K CB -0.244 32.230 32.500 -0.043 0.000 0.713 279 K HN 0.320 nan 8.250 nan 0.000 0.442 280 L N -0.055 121.156 121.223 -0.019 0.000 2.156 280 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 280 L C 2.471 179.333 176.870 -0.014 0.000 1.095 280 L CA 0.900 55.738 54.840 -0.004 0.000 0.770 280 L CB -0.365 41.713 42.059 0.032 0.000 0.914 280 L HN 0.205 nan 8.230 nan 0.000 0.439 281 A N -0.302 122.513 122.820 -0.009 0.000 1.902 281 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 281 A C 2.294 179.795 177.584 -0.137 0.000 1.181 281 A CA 1.798 53.823 52.037 -0.020 0.000 0.623 281 A CB -0.757 18.256 19.000 0.022 0.000 0.818 281 A HN 0.202 nan 8.150 nan 0.000 0.443 282 V N 1.070 120.907 119.914 -0.128 0.000 2.515 282 V HA -0.263 3.856 4.120 -0.003 0.000 0.250 282 V C 2.603 178.590 176.094 -0.179 0.000 1.058 282 V CA 1.985 64.182 62.300 -0.171 0.000 1.064 282 V CB -0.904 30.846 31.823 -0.122 0.000 0.675 282 V HN 0.828 nan 8.190 nan 0.000 0.461 283 Q N -0.543 119.183 119.800 -0.122 0.000 2.389 283 Q HA -0.063 4.275 4.340 -0.003 0.000 0.204 283 Q C 1.629 177.567 176.000 -0.104 0.000 0.944 283 Q CA 0.780 56.524 55.803 -0.098 0.000 0.908 283 Q CB -0.416 28.288 28.738 -0.056 0.000 1.002 283 Q HN 0.563 nan 8.270 nan 0.000 0.493 284 N N 1.272 119.893 118.700 -0.131 0.000 2.142 284 N HA -0.090 4.649 4.740 -0.003 0.000 0.186 284 N C 1.980 177.282 175.510 -0.346 0.000 1.023 284 N CA 1.143 54.129 53.050 -0.107 0.000 0.852 284 N CB -0.137 38.360 38.487 0.018 0.000 0.998 284 N HN 0.086 nan 8.380 nan 0.000 0.424 285 V N 1.763 121.200 119.914 -0.795 0.000 2.255 285 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 285 V C 2.464 178.396 176.094 -0.269 0.000 1.051 285 V CA 1.951 63.693 62.300 -0.930 0.000 1.018 285 V CB -1.063 30.309 31.823 -0.751 0.000 0.641 285 V HN 0.286 nan 8.190 nan 0.000 0.445 286 A N -0.623 122.085 122.820 -0.186 0.000 1.972 286 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 286 A C 2.413 179.978 177.584 -0.031 0.000 1.169 286 A CA 1.901 53.889 52.037 -0.083 0.000 0.635 286 A CB -0.530 18.424 19.000 -0.078 0.000 0.810 286 A HN 0.476 nan 8.150 nan 0.000 0.446 287 R N -1.654 118.836 120.500 -0.016 0.000 2.062 287 R HA -0.143 4.195 4.340 -0.003 0.000 0.229 287 R C 2.221 178.566 176.300 0.074 0.000 1.128 287 R CA 1.637 57.752 56.100 0.025 0.000 0.960 287 R CB -0.415 29.906 30.300 0.035 0.000 0.855 287 R HN 0.771 nan 8.270 nan 0.000 0.432 288 H N 0.331 119.433 119.070 0.053 0.000 2.352 288 H HA -0.070 4.485 4.556 -0.002 0.000 0.299 288 H C 1.793 177.172 175.328 0.085 0.000 1.097 288 H CA 1.830 57.955 56.048 0.128 0.000 1.311 288 H CB -0.115 29.858 29.762 0.351 0.000 1.377 288 H HN 0.140 nan 8.280 nan 0.000 0.504 289 L N -0.419 120.827 121.223 0.039 0.000 2.313 289 L HA 0.072 4.411 4.340 -0.003 0.000 0.214 289 L C 2.199 179.035 176.870 -0.057 0.000 1.119 289 L CA 0.634 55.459 54.840 -0.025 0.000 0.809 289 L CB -0.236 41.849 42.059 0.043 0.000 0.933 289 L HN 0.370 nan 8.230 nan 0.000 0.449 290 A N -0.010 122.785 122.820 -0.042 0.000 2.291 290 A HA 0.343 4.661 4.320 -0.003 0.000 0.220 290 A C 1.568 179.120 177.584 -0.053 0.000 1.262 290 A CA 0.513 52.527 52.037 -0.039 0.000 0.867 290 A CB -0.774 18.212 19.000 -0.024 0.000 0.888 290 A HN 0.464 nan 8.150 nan 0.000 0.487 291 G N -0.705 108.038 108.800 -0.095 0.000 2.246 291 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.273 291 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.273 291 G C -0.069 174.796 174.900 -0.057 0.000 1.055 291 G CA 0.564 45.605 45.100 -0.099 0.000 0.851 291 G HN 0.670 nan 8.290 nan 0.000 0.500 292 Q N -0.705 119.074 119.800 -0.035 0.000 2.297 292 Q HA 0.481 4.819 4.340 -0.003 0.000 0.269 292 Q C -0.217 175.802 176.000 0.031 0.000 1.051 292 Q CA -0.963 54.839 55.803 -0.001 0.000 0.869 292 Q CB 1.350 30.091 28.738 0.004 0.000 1.346 292 Q HN 0.260 nan 8.270 nan 0.000 0.457 293 E N 1.306 121.521 120.200 0.025 0.000 2.290 293 E HA 0.179 4.527 4.350 -0.003 0.000 0.277 293 E C -1.055 175.571 176.600 0.043 0.000 1.035 293 E CA -0.014 56.406 56.400 0.034 0.000 0.873 293 E CB 1.162 30.867 29.700 0.007 0.000 1.029 293 E HN 0.218 nan 8.360 nan 0.000 0.419 294 V N 4.755 124.712 119.914 0.073 0.000 2.495 294 V HA 0.185 4.303 4.120 -0.003 0.000 0.298 294 V C 0.426 176.521 176.094 0.002 0.000 1.031 294 V CA -0.999 61.343 62.300 0.070 0.000 0.871 294 V CB 1.841 33.775 31.823 0.184 0.000 0.988 294 V HN 0.429 nan 8.190 nan 0.000 0.432 295 K N 5.704 126.065 120.400 -0.064 0.000 2.319 295 K HA 0.234 4.552 4.320 -0.003 0.000 0.265 295 K C -1.440 175.066 176.600 -0.157 0.000 1.000 295 K CA -1.738 54.446 56.287 -0.171 0.000 0.943 295 K CB 0.901 33.215 32.500 -0.309 0.000 0.950 295 K HN 0.350 nan 8.250 nan 0.000 0.485 296 P HA -0.111 nan 4.420 nan 0.000 0.222 296 P C -0.107 177.239 177.300 0.077 0.000 1.147 296 P CA 1.219 64.297 63.100 -0.037 0.000 0.790 296 P CB 0.024 31.751 31.700 0.045 0.000 0.780 297 F N -3.508 116.391 119.950 -0.086 0.000 2.645 297 F HA 0.740 5.265 4.527 -0.002 0.000 0.310 297 F C -1.175 174.511 175.800 -0.189 0.000 1.102 297 F CA -1.153 56.773 58.000 -0.123 0.000 0.952 297 F CB 0.790 39.678 39.000 -0.186 0.000 1.326 297 F HN -0.489 nan 8.300 nan 0.000 0.456 298 T N 2.105 116.695 114.554 0.061 0.000 2.937 298 T HA 0.494 4.843 4.350 -0.003 0.000 0.297 298 T C -1.181 173.637 174.700 0.197 0.000 0.991 298 T CA -0.393 61.713 62.100 0.011 0.000 0.990 298 T CB 0.801 69.699 68.868 0.050 0.000 0.991 298 T HN 0.533 nan 8.240 nan 0.000 0.440 299 F N 1.901 122.002 119.950 0.252 0.000 2.394 299 F HA 0.641 5.167 4.527 -0.003 0.000 0.340 299 F C 1.003 176.889 175.800 0.143 0.000 1.105 299 F CA -1.230 56.895 58.000 0.208 0.000 1.124 299 F CB 0.997 40.127 39.000 0.217 0.000 1.145 299 F HN 0.592 nan 8.300 nan 0.000 0.505 300 A N 4.354 127.375 122.820 0.335 0.000 2.279 300 A HA 0.672 4.991 4.320 -0.003 0.000 0.303 300 A C -2.518 175.177 177.584 0.186 0.000 1.108 300 A CA -1.724 50.438 52.037 0.208 0.000 0.830 300 A CB 0.217 19.312 19.000 0.157 0.000 1.106 300 A HN 0.416 nan 8.150 nan 0.000 0.493 301 P HA 0.501 nan 4.420 nan 0.000 0.274 301 P C -0.692 176.665 177.300 0.095 0.000 1.231 301 P CA 0.029 63.195 63.100 0.109 0.000 0.790 301 P CB 1.153 32.908 31.700 0.091 0.000 0.951 302 A N 1.289 124.155 122.820 0.077 0.000 2.539 302 A HA 0.692 5.011 4.320 -0.003 0.000 0.296 302 A C -1.139 176.486 177.584 0.068 0.000 1.073 302 A CA -0.567 51.518 52.037 0.079 0.000 0.700 302 A CB 1.245 20.290 19.000 0.075 0.000 1.296 302 A HN 0.278 nan 8.150 nan 0.000 0.405 303 V N 0.843 120.800 119.914 0.072 0.000 2.815 303 V HA 0.600 4.719 4.120 -0.003 0.000 0.314 303 V C -0.457 175.681 176.094 0.073 0.000 1.064 303 V CA -0.753 61.587 62.300 0.066 0.000 0.952 303 V CB 1.600 33.459 31.823 0.060 0.000 1.020 303 V HN 0.866 nan 8.190 nan 0.000 0.439 304 L N 3.857 125.123 121.223 0.071 0.000 2.305 304 L HA 0.570 4.908 4.340 -0.003 0.000 0.281 304 L C -0.549 176.366 176.870 0.074 0.000 1.085 304 L CA 0.416 55.305 54.840 0.082 0.000 0.813 304 L CB 0.538 42.647 42.059 0.083 0.000 1.157 304 L HN 0.526 nan 8.230 nan 0.000 0.436 305 I N 4.827 125.445 120.570 0.080 0.000 2.382 305 I HA 0.376 4.545 4.170 -0.003 0.000 0.286 305 I C 0.176 176.325 176.117 0.053 0.000 1.002 305 I CA -0.393 60.941 61.300 0.057 0.000 1.135 305 I CB 1.670 39.698 38.000 0.047 0.000 1.288 305 I HN 0.701 nan 8.210 nan 0.000 0.448 306 T N 1.565 116.143 114.554 0.040 0.000 2.919 306 T HA 0.431 4.779 4.350 -0.003 0.000 0.282 306 T C 0.928 175.624 174.700 -0.006 0.000 1.020 306 T CA -0.805 61.316 62.100 0.035 0.000 0.994 306 T CB 1.963 70.868 68.868 0.063 0.000 1.180 306 T HN 0.450 nan 8.240 nan 0.000 0.566 307 K N 0.495 120.883 120.400 -0.019 0.000 2.026 307 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 307 K C 2.257 178.843 176.600 -0.023 0.000 1.048 307 K CA 2.116 58.379 56.287 -0.041 0.000 0.929 307 K CB -0.125 32.348 32.500 -0.046 0.000 0.713 307 K HN 0.854 nan 8.250 nan 0.000 0.439 308 E N 0.825 121.021 120.200 -0.006 0.000 2.086 308 E HA -0.091 4.258 4.350 -0.003 0.000 0.190 308 E C 1.105 177.706 176.600 0.002 0.000 0.975 308 E CA 0.151 56.550 56.400 -0.002 0.000 0.813 308 E CB -0.246 29.456 29.700 0.004 0.000 0.768 308 E HN 0.106 nan 8.360 nan 0.000 0.457 309 N N 0.000 118.706 118.700 0.010 0.000 1.763 309 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 309 N CA 0.000 53.058 53.050 0.014 0.000 0.885 309 N CB 0.000 38.502 38.487 0.025 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667