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 1tue_1_E DATA FIRST_RESID 3 DATA SEQUENCE TPKETLSERL SALQDKIIDH YENDSKDIDS QIQYWQLIRW ENAIFFAARE DATA SEQUENCE HGIQTLNHQV VPAYNISKSK AHKAIELQMA LQGLAQSAYK TEDWTLQDTC DATA SEQUENCE EELWNTEPTH CFKKGGQTVQ VYFDGNKDNC MTYVAWDSVY YMTDAGTWDK DATA SEQUENCE TATCVSHRGL YYVKEGYNTF YIEFKSECEK YGNTGTWEVH FGNNVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.634 174.700 -0.110 0.000 1.109 3 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 3 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 4 P HA -0.074 nan 4.420 nan 0.000 0.214 4 P C 1.719 178.883 177.300 -0.226 0.000 1.163 4 P CA 1.058 63.981 63.100 -0.295 0.000 0.883 4 P CB 0.238 31.537 31.700 -0.668 0.000 0.788 5 K N 0.334 120.627 120.400 -0.177 0.000 2.044 5 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 5 K C 2.001 178.548 176.600 -0.087 0.000 1.049 5 K CA 1.827 58.049 56.287 -0.108 0.000 0.927 5 K CB -0.323 32.135 32.500 -0.070 0.000 0.713 5 K HN 0.102 nan 8.250 nan 0.000 0.443 6 E N -0.587 119.564 120.200 -0.081 0.000 2.072 6 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 6 E C 2.026 178.583 176.600 -0.073 0.000 0.985 6 E CA 1.628 57.988 56.400 -0.067 0.000 0.801 6 E CB -0.031 29.635 29.700 -0.057 0.000 0.750 6 E HN 0.375 nan 8.360 nan 0.000 0.452 7 T N 1.614 116.116 114.554 -0.087 0.000 2.674 7 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 7 T C 1.989 176.631 174.700 -0.096 0.000 1.039 7 T CA 0.897 62.942 62.100 -0.090 0.000 1.150 7 T CB -0.245 68.564 68.868 -0.099 0.000 0.864 7 T HN 0.067 nan 8.240 nan 0.000 0.427 8 L N 0.791 121.951 121.223 -0.105 0.000 2.079 8 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 8 L C 2.837 179.652 176.870 -0.092 0.000 1.081 8 L CA 1.004 55.783 54.840 -0.100 0.000 0.752 8 L CB -0.543 41.462 42.059 -0.090 0.000 0.896 8 L HN 0.218 nan 8.230 nan 0.000 0.433 9 S N -0.885 114.771 115.700 -0.073 0.000 2.387 9 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 9 S C 1.895 176.462 174.600 -0.055 0.000 1.026 9 S CA 0.998 59.165 58.200 -0.056 0.000 0.972 9 S CB -0.073 63.099 63.200 -0.048 0.000 0.814 9 S HN 0.399 nan 8.310 nan 0.000 0.477 10 E N 0.976 121.140 120.200 -0.060 0.000 2.047 10 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 10 E C 2.289 178.850 176.600 -0.065 0.000 0.987 10 E CA 0.769 57.135 56.400 -0.055 0.000 0.799 10 E CB 0.086 29.752 29.700 -0.058 0.000 0.752 10 E HN 0.268 nan 8.360 nan 0.000 0.449 11 R N 0.309 120.757 120.500 -0.087 0.000 2.075 11 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 11 R C 2.520 178.762 176.300 -0.097 0.000 1.126 11 R CA 0.671 56.710 56.100 -0.103 0.000 0.963 11 R CB -0.968 29.250 30.300 -0.137 0.000 0.858 11 R HN 0.227 nan 8.270 nan 0.000 0.435 12 L N 1.275 122.430 121.223 -0.114 0.000 2.046 12 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 12 L C 2.602 179.428 176.870 -0.073 0.000 1.077 12 L CA 1.966 56.724 54.840 -0.137 0.000 0.747 12 L CB -0.670 41.278 42.059 -0.184 0.000 0.896 12 L HN 0.155 nan 8.230 nan 0.000 0.432 13 S N -0.835 114.839 115.700 -0.043 0.000 2.356 13 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 13 S C 2.149 176.741 174.600 -0.013 0.000 1.032 13 S CA 1.311 59.503 58.200 -0.013 0.000 1.005 13 S CB -0.491 62.705 63.200 -0.005 0.000 0.867 13 S HN 0.618 nan 8.310 nan 0.000 0.449 14 A N 1.413 124.219 122.820 -0.023 0.000 1.898 14 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 14 A C 2.317 179.897 177.584 -0.007 0.000 1.181 14 A CA 1.317 53.345 52.037 -0.015 0.000 0.620 14 A CB -0.822 18.163 19.000 -0.024 0.000 0.819 14 A HN 0.575 nan 8.150 nan 0.000 0.442 15 L N -0.820 120.395 121.223 -0.015 0.000 2.017 15 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 15 L C 2.931 179.783 176.870 -0.030 0.000 1.073 15 L CA 1.714 56.553 54.840 -0.002 0.000 0.745 15 L CB -0.507 41.546 42.059 -0.011 0.000 0.894 15 L HN 0.527 nan 8.230 nan 0.000 0.432 16 Q N -0.684 119.098 119.800 -0.030 0.000 2.172 16 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 16 Q C 1.731 177.726 176.000 -0.010 0.000 0.964 16 Q CA 1.130 56.922 55.803 -0.019 0.000 0.855 16 Q CB -0.007 28.739 28.738 0.014 0.000 0.918 16 Q HN 0.460 nan 8.270 nan 0.000 0.444 17 D N 0.973 121.373 120.400 -0.001 0.000 2.104 17 D HA -0.138 4.501 4.640 -0.000 0.000 0.194 17 D C 1.624 177.922 176.300 -0.003 0.000 0.994 17 D CA 1.223 55.226 54.000 0.004 0.000 0.830 17 D CB 0.039 40.844 40.800 0.007 0.000 0.959 17 D HN 0.130 nan 8.370 nan 0.000 0.452 18 K N 0.071 120.472 120.400 0.002 0.000 2.097 18 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 18 K C 2.306 178.930 176.600 0.040 0.000 1.049 18 K CA 0.427 56.733 56.287 0.033 0.000 0.933 18 K CB -0.065 32.472 32.500 0.060 0.000 0.717 18 K HN 0.148 nan 8.250 nan 0.000 0.442 19 I N 1.240 121.761 120.570 -0.082 0.000 2.163 19 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 19 I C 1.990 177.873 176.117 -0.391 0.000 1.085 19 I CA 1.030 62.178 61.300 -0.252 0.000 1.347 19 I CB -0.229 37.607 38.000 -0.272 0.000 1.044 19 I HN 0.129 nan 8.210 nan 0.000 0.408 20 I N 0.244 120.701 120.570 -0.188 0.000 2.315 20 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 20 I C 2.093 178.189 176.117 -0.036 0.000 1.117 20 I CA 1.442 62.701 61.300 -0.068 0.000 1.404 20 I CB -1.562 36.477 38.000 0.065 0.000 1.071 20 I HN 0.249 nan 8.210 nan 0.000 0.419 21 D N 0.315 120.695 120.400 -0.032 0.000 2.133 21 D HA -0.217 4.422 4.640 -0.000 0.000 0.195 21 D C 2.184 178.441 176.300 -0.072 0.000 0.997 21 D CA 1.339 55.316 54.000 -0.038 0.000 0.840 21 D CB -0.429 40.343 40.800 -0.047 0.000 0.947 21 D HN 0.452 nan 8.370 nan 0.000 0.452 22 H N -0.787 118.185 119.070 -0.163 0.000 2.353 22 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 22 H C 2.046 177.320 175.328 -0.090 0.000 1.090 22 H CA 1.182 57.135 56.048 -0.158 0.000 1.327 22 H CB -0.090 29.563 29.762 -0.183 0.000 1.383 22 H HN 0.275 nan 8.280 nan 0.000 0.508 23 Y N 1.389 121.733 120.300 0.073 0.000 2.181 23 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 23 Y C 2.506 178.398 175.900 -0.012 0.000 1.146 23 Y CA 0.686 58.786 58.100 0.000 0.000 1.164 23 Y CB -0.687 37.779 38.460 0.010 0.000 0.982 23 Y HN 0.280 nan 8.280 nan 0.000 0.515 24 E N -0.271 120.008 120.200 0.132 0.000 2.110 24 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 24 E C 1.772 178.382 176.600 0.018 0.000 0.988 24 E CA 1.119 57.554 56.400 0.059 0.000 0.804 24 E CB -0.139 29.581 29.700 0.033 0.000 0.745 24 E HN 0.450 nan 8.360 nan 0.000 0.458 25 N N 0.857 119.549 118.700 -0.014 0.000 2.300 25 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 25 N C 0.086 175.579 175.510 -0.029 0.000 1.016 25 N CA 0.783 53.805 53.050 -0.046 0.000 0.876 25 N CB -0.145 38.273 38.487 -0.114 0.000 0.979 25 N HN 0.025 nan 8.380 nan 0.000 0.432 26 D N 0.466 120.861 120.400 -0.008 0.000 2.697 26 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 26 D C -0.398 175.891 176.300 -0.018 0.000 1.167 26 D CA 0.352 54.351 54.000 -0.001 0.000 0.656 26 D CB -1.150 39.652 40.800 0.004 0.000 1.025 26 D HN 0.132 nan 8.370 nan 0.000 0.419 27 S N -0.093 115.588 115.700 -0.031 0.000 2.566 27 S HA 0.062 4.532 4.470 -0.000 0.000 0.280 27 S C 1.234 175.828 174.600 -0.010 0.000 1.343 27 S CA 0.384 58.567 58.200 -0.029 0.000 1.036 27 S CB 0.660 63.834 63.200 -0.043 0.000 0.866 27 S HN 0.322 nan 8.310 nan 0.000 0.526 28 K N 1.304 121.699 120.400 -0.008 0.000 2.373 28 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 28 K C -0.576 176.044 176.600 0.033 0.000 1.025 28 K CA -0.267 56.020 56.287 -0.001 0.000 1.115 28 K CB 0.249 32.733 32.500 -0.026 0.000 0.858 28 K HN 0.504 nan 8.250 nan 0.000 0.525 29 D N 1.682 122.101 120.400 0.031 0.000 2.280 29 D HA 0.078 4.717 4.640 -0.000 0.000 0.243 29 D C 0.860 177.188 176.300 0.047 0.000 1.129 29 D CA -0.276 53.748 54.000 0.040 0.000 0.848 29 D CB 0.989 41.794 40.800 0.008 0.000 1.107 29 D HN -0.004 nan 8.370 nan 0.000 0.471 30 I N 3.342 123.949 120.570 0.061 0.000 2.248 30 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 30 I C 1.111 177.173 176.117 -0.092 0.000 1.107 30 I CA 1.395 62.654 61.300 -0.068 0.000 1.373 30 I CB 0.284 38.127 38.000 -0.262 0.000 1.055 30 I HN 0.382 nan 8.210 nan 0.000 0.418 31 D N 0.130 120.497 120.400 -0.055 0.000 2.178 31 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 31 D C 2.383 178.680 176.300 -0.005 0.000 0.980 31 D CA 1.331 55.304 54.000 -0.044 0.000 0.842 31 D CB -0.085 40.696 40.800 -0.032 0.000 0.948 31 D HN 0.349 nan 8.370 nan 0.000 0.472 32 S N 0.649 116.363 115.700 0.023 0.000 2.383 32 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 32 S C 1.880 176.574 174.600 0.156 0.000 1.026 32 S CA 0.773 59.034 58.200 0.103 0.000 0.981 32 S CB -0.016 63.215 63.200 0.053 0.000 0.818 32 S HN 0.235 nan 8.310 nan 0.000 0.472 33 Q N 1.061 120.899 119.800 0.064 0.000 2.119 33 Q HA 0.094 4.433 4.340 -0.000 0.000 0.201 33 Q C 2.160 178.221 176.000 0.101 0.000 0.972 33 Q CA 0.931 56.774 55.803 0.065 0.000 0.847 33 Q CB -0.686 28.067 28.738 0.024 0.000 0.903 33 Q HN 0.539 nan 8.270 nan 0.000 0.433 34 I N 0.896 121.468 120.570 0.003 0.000 2.127 34 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 34 I C 2.513 178.584 176.117 -0.076 0.000 1.075 34 I CA 1.358 62.636 61.300 -0.038 0.000 1.334 34 I CB -0.323 37.620 38.000 -0.094 0.000 1.040 34 I HN 0.266 nan 8.210 nan 0.000 0.405 35 Q N -0.356 119.404 119.800 -0.067 0.000 2.096 35 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 35 Q C 2.198 178.010 176.000 -0.315 0.000 0.982 35 Q CA 2.150 57.873 55.803 -0.133 0.000 0.850 35 Q CB -0.382 28.386 28.738 0.050 0.000 0.901 35 Q HN 0.541 nan 8.270 nan 0.000 0.422 36 Y N -0.312 119.685 120.300 -0.504 0.000 2.097 36 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 36 Y C 1.582 177.069 175.900 -0.687 0.000 1.152 36 Y CA 1.827 59.401 58.100 -0.876 0.000 1.136 36 Y CB -0.570 37.385 38.460 -0.841 0.000 0.975 36 Y HN 0.130 nan 8.280 nan 0.000 0.498 37 W N 0.763 121.858 121.300 -0.343 0.000 2.392 37 W HA -0.153 4.507 4.660 -0.000 0.000 0.279 37 W C 2.713 178.931 176.519 -0.502 0.000 1.225 37 W CA 1.423 58.528 57.345 -0.400 0.000 1.233 37 W CB -0.375 28.940 29.460 -0.241 0.000 1.122 37 W HN 0.190 nan 8.180 nan 0.000 0.561 38 Q N 0.520 120.075 119.800 -0.409 0.000 2.084 38 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 38 Q C 2.101 177.473 176.000 -1.046 0.000 0.978 38 Q CA 1.611 56.943 55.803 -0.785 0.000 0.844 38 Q CB -0.406 27.791 28.738 -0.902 0.000 0.898 38 Q HN 0.342 nan 8.270 nan 0.000 0.426 39 L N 0.359 121.099 121.223 -0.805 0.000 2.042 39 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 39 L C 2.341 178.978 176.870 -0.389 0.000 1.076 39 L CA 0.654 55.186 54.840 -0.512 0.000 0.749 39 L CB -0.532 41.238 42.059 -0.482 0.000 0.893 39 L HN 0.330 nan 8.230 nan 0.000 0.432 40 I N -0.075 120.172 120.570 -0.537 0.000 2.226 40 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 40 I C 2.722 178.768 176.117 -0.119 0.000 1.100 40 I CA 1.408 62.503 61.300 -0.342 0.000 1.374 40 I CB -1.192 36.554 38.000 -0.423 0.000 1.057 40 I HN 0.395 nan 8.210 nan 0.000 0.413 41 R N 0.285 120.699 120.500 -0.144 0.000 2.083 41 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 41 R C 2.320 178.661 176.300 0.068 0.000 1.137 41 R CA 1.822 57.888 56.100 -0.058 0.000 0.951 41 R CB -0.267 29.947 30.300 -0.143 0.000 0.851 41 R HN 0.261 nan 8.270 nan 0.000 0.434 42 W N 1.423 122.666 121.300 -0.094 0.000 2.358 42 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 42 W C 2.128 178.569 176.519 -0.130 0.000 1.208 42 W CA 0.876 58.159 57.345 -0.102 0.000 1.274 42 W CB -1.059 28.332 29.460 -0.113 0.000 1.138 42 W HN 0.356 nan 8.180 nan 0.000 0.515 43 E N 0.348 120.586 120.200 0.064 0.000 2.058 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 43 E C 1.840 178.374 176.600 -0.109 0.000 0.997 43 E CA 1.491 57.825 56.400 -0.109 0.000 0.801 43 E CB -0.314 29.331 29.700 -0.091 0.000 0.746 43 E HN 0.167 nan 8.360 nan 0.000 0.450 44 N N 0.034 118.783 118.700 0.082 0.000 2.331 44 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 44 N C 1.632 177.255 175.510 0.189 0.000 1.019 44 N CA 0.938 54.115 53.050 0.213 0.000 0.881 44 N CB -0.057 38.544 38.487 0.190 0.000 0.972 44 N HN 0.197 nan 8.380 nan 0.000 0.435 45 A N 1.358 124.250 122.820 0.120 0.000 1.930 45 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 45 A C 2.274 179.940 177.584 0.136 0.000 1.175 45 A CA 0.620 52.732 52.037 0.125 0.000 0.627 45 A CB -0.478 18.584 19.000 0.102 0.000 0.815 45 A HN 0.136 nan 8.150 nan 0.000 0.443 46 I N -1.535 119.048 120.570 0.022 0.000 2.226 46 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 46 I C 2.189 178.326 176.117 0.035 0.000 1.100 46 I CA 1.291 62.559 61.300 -0.054 0.000 1.374 46 I CB -0.312 37.550 38.000 -0.230 0.000 1.057 46 I HN 0.284 nan 8.210 nan 0.000 0.413 47 F N -0.028 119.991 119.950 0.114 0.000 2.146 47 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 47 F C 2.274 178.150 175.800 0.126 0.000 1.096 47 F CA 1.203 59.266 58.000 0.105 0.000 1.275 47 F CB -1.129 37.930 39.000 0.099 0.000 1.008 47 F HN -0.016 nan 8.300 nan 0.000 0.480 48 F N 0.684 120.750 119.950 0.194 0.000 2.069 48 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 48 F C 2.399 178.255 175.800 0.093 0.000 1.113 48 F CA 1.594 59.640 58.000 0.076 0.000 1.214 48 F CB -0.713 38.281 39.000 -0.011 0.000 0.978 48 F HN -0.073 nan 8.300 nan 0.000 0.474 49 A N 0.307 123.282 122.820 0.259 0.000 1.908 49 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 49 A C 2.404 180.116 177.584 0.213 0.000 1.181 49 A CA 2.020 54.179 52.037 0.203 0.000 0.627 49 A CB -1.632 17.499 19.000 0.218 0.000 0.818 49 A HN 0.525 nan 8.150 nan 0.000 0.445 50 A N -0.331 122.597 122.820 0.181 0.000 1.908 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 50 A C 2.186 179.845 177.584 0.126 0.000 1.181 50 A CA 2.251 54.389 52.037 0.167 0.000 0.627 50 A CB -0.463 18.645 19.000 0.179 0.000 0.818 50 A HN 0.472 nan 8.150 nan 0.000 0.445 51 R N 0.166 120.705 120.500 0.064 0.000 2.096 51 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 51 R C 1.873 178.143 176.300 -0.050 0.000 1.127 51 R CA 1.866 57.966 56.100 0.000 0.000 0.968 51 R CB -0.368 29.913 30.300 -0.033 0.000 0.861 51 R HN 0.554 nan 8.270 nan 0.000 0.440 52 E N -0.593 119.530 120.200 -0.128 0.000 2.106 52 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 52 E C 1.648 178.144 176.600 -0.174 0.000 0.984 52 E CA 1.257 57.549 56.400 -0.179 0.000 0.806 52 E CB -0.305 29.244 29.700 -0.252 0.000 0.750 52 E HN 0.621 nan 8.360 nan 0.000 0.458 53 H N -0.478 118.576 119.070 -0.027 0.000 2.556 53 H HA 0.141 4.697 4.556 -0.000 0.000 0.268 53 H C 1.109 176.431 175.328 -0.011 0.000 0.996 53 H CA 0.655 56.696 56.048 -0.012 0.000 1.157 53 H CB 0.201 29.961 29.762 -0.005 0.000 1.355 53 H HN 0.326 nan 8.280 nan 0.000 0.597 54 G N 0.760 109.600 108.800 0.067 0.000 2.160 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 54 G C 0.065 174.994 174.900 0.049 0.000 1.008 54 G CA 0.141 45.264 45.100 0.039 0.000 0.724 54 G HN 0.345 nan 8.290 nan 0.000 0.514 55 I N 0.501 121.113 120.570 0.071 0.000 2.371 55 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 55 I C 1.517 177.666 176.117 0.054 0.000 1.028 55 I CA -0.568 60.767 61.300 0.058 0.000 1.345 55 I CB 1.287 39.326 38.000 0.064 0.000 1.407 55 I HN 0.046 nan 8.210 nan 0.000 0.501 56 Q N 3.543 123.365 119.800 0.038 0.000 2.297 56 Q HA 0.084 4.423 4.340 -0.000 0.000 0.203 56 Q C 0.349 176.371 176.000 0.037 0.000 0.931 56 Q CA 0.757 56.578 55.803 0.030 0.000 0.885 56 Q CB 0.504 29.253 28.738 0.018 0.000 0.991 56 Q HN 0.822 nan 8.270 nan 0.000 0.498 57 T N -1.512 113.067 114.554 0.041 0.000 2.916 57 T HA 0.699 5.049 4.350 -0.000 0.000 0.298 57 T C -0.576 174.157 174.700 0.054 0.000 1.031 57 T CA -0.732 61.399 62.100 0.053 0.000 0.993 57 T CB 1.487 70.373 68.868 0.030 0.000 1.045 57 T HN -0.044 nan 8.240 nan 0.000 0.454 58 L N 2.724 124.010 121.223 0.105 0.000 2.341 58 L HA 0.517 4.856 4.340 -0.000 0.000 0.278 58 L C -0.098 176.802 176.870 0.050 0.000 1.005 58 L CA -1.192 53.688 54.840 0.067 0.000 0.818 58 L CB 1.271 43.389 42.059 0.097 0.000 1.259 58 L HN 0.760 nan 8.230 nan 0.000 0.418 59 N N 4.210 122.890 118.700 -0.034 0.000 2.707 59 N HA -0.277 4.463 4.740 -0.000 0.000 0.253 59 N C 0.354 175.890 175.510 0.043 0.000 0.998 59 N CA 1.212 54.239 53.050 -0.039 0.000 0.751 59 N CB -1.112 37.400 38.487 0.042 0.000 0.920 59 N HN 0.923 nan 8.380 nan 0.000 0.539 60 H N -3.816 115.287 119.070 0.055 0.000 4.339 60 H HA -0.170 4.386 4.556 -0.000 0.000 0.128 60 H C 0.021 175.387 175.328 0.064 0.000 0.719 60 H CA 1.714 57.792 56.048 0.051 0.000 1.252 60 H CB -0.819 28.968 29.762 0.042 0.000 0.741 60 H HN 0.439 nan 8.280 nan 0.000 0.528 61 Q N 1.832 121.744 119.800 0.187 0.000 2.313 61 Q HA 0.323 4.663 4.340 -0.000 0.000 0.266 61 Q C 0.579 176.642 176.000 0.104 0.000 0.989 61 Q CA -0.049 55.859 55.803 0.174 0.000 0.890 61 Q CB 1.245 30.166 28.738 0.306 0.000 1.200 61 Q HN 0.106 nan 8.270 nan 0.000 0.396 62 V N 3.357 123.281 119.914 0.017 0.000 2.470 62 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 62 V C 0.486 176.470 176.094 -0.183 0.000 1.040 62 V CA -0.369 61.906 62.300 -0.042 0.000 1.008 62 V CB 0.956 32.755 31.823 -0.041 0.000 0.990 62 V HN 0.488 nan 8.190 nan 0.000 0.477 63 V N 9.422 129.265 119.914 -0.118 0.000 2.450 63 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 63 V C -1.502 174.456 176.094 -0.227 0.000 1.019 63 V CA -0.893 61.289 62.300 -0.196 0.000 1.062 63 V CB 0.439 32.291 31.823 0.048 0.000 0.979 63 V HN 0.814 nan 8.190 nan 0.000 0.477 64 P HA 0.244 nan 4.420 nan 0.000 0.274 64 P C -0.265 177.010 177.300 -0.041 0.000 1.260 64 P CA -0.369 62.616 63.100 -0.192 0.000 0.793 64 P CB 0.477 32.045 31.700 -0.221 0.000 1.048 65 A N 0.400 123.227 122.820 0.011 0.000 2.498 65 A HA -0.018 4.302 4.320 -0.000 0.000 0.239 65 A C 1.191 178.871 177.584 0.159 0.000 1.068 65 A CA -0.037 52.048 52.037 0.080 0.000 0.766 65 A CB -0.926 18.121 19.000 0.078 0.000 1.003 65 A HN 0.735 nan 8.150 nan 0.000 0.497 66 Y N 2.602 122.929 120.300 0.046 0.000 2.062 66 Y HA -0.352 4.198 4.550 -0.000 0.000 0.276 66 Y C 1.989 178.016 175.900 0.212 0.000 1.189 66 Y CA 2.850 61.008 58.100 0.098 0.000 1.130 66 Y CB -0.050 38.422 38.460 0.020 0.000 0.959 66 Y HN 0.768 nan 8.280 nan 0.000 0.499 67 N N 0.182 119.116 118.700 0.389 0.000 2.309 67 N HA -0.139 4.600 4.740 -0.000 0.000 0.182 67 N C 1.684 177.276 175.510 0.137 0.000 1.018 67 N CA 1.336 54.535 53.050 0.249 0.000 0.876 67 N CB -0.168 38.455 38.487 0.226 0.000 0.972 67 N HN 0.409 nan 8.380 nan 0.000 0.434 68 I N 0.748 121.396 120.570 0.131 0.000 2.193 68 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 68 I C 2.362 178.546 176.117 0.111 0.000 1.084 68 I CA 1.014 62.375 61.300 0.101 0.000 1.365 68 I CB -1.379 36.665 38.000 0.075 0.000 1.064 68 I HN 0.126 nan 8.210 nan 0.000 0.410 69 S N 0.869 116.654 115.700 0.141 0.000 2.383 69 S HA -0.232 4.237 4.470 -0.000 0.000 0.227 69 S C 2.060 176.729 174.600 0.115 0.000 1.026 69 S CA 1.233 59.545 58.200 0.187 0.000 0.981 69 S CB -0.437 62.941 63.200 0.297 0.000 0.818 69 S HN 0.362 nan 8.310 nan 0.000 0.472 70 K N 1.373 121.804 120.400 0.053 0.000 2.009 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 70 K C 2.473 179.046 176.600 -0.044 0.000 1.049 70 K CA 1.633 57.831 56.287 -0.148 0.000 0.929 70 K CB -0.633 31.738 32.500 -0.216 0.000 0.714 70 K HN 0.397 nan 8.250 nan 0.000 0.440 71 S N 0.104 115.818 115.700 0.022 0.000 2.402 71 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 71 S C 1.699 176.378 174.600 0.132 0.000 1.021 71 S CA 1.094 59.331 58.200 0.061 0.000 0.974 71 S CB -0.122 63.109 63.200 0.053 0.000 0.800 71 S HN 0.285 nan 8.310 nan 0.000 0.484 72 K N 0.781 121.251 120.400 0.116 0.000 2.103 72 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 72 K C 2.452 179.120 176.600 0.112 0.000 1.052 72 K CA 0.932 57.299 56.287 0.135 0.000 0.945 72 K CB -0.421 32.167 32.500 0.147 0.000 0.722 72 K HN 0.449 nan 8.250 nan 0.000 0.443 73 A N 1.358 124.227 122.820 0.080 0.000 1.883 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 73 A C 2.026 179.624 177.584 0.024 0.000 1.186 73 A CA 2.064 54.123 52.037 0.038 0.000 0.624 73 A CB -0.883 18.107 19.000 -0.016 0.000 0.822 73 A HN 0.513 nan 8.150 nan 0.000 0.444 74 H N -0.766 118.276 119.070 -0.046 0.000 2.321 74 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 74 H C 2.018 177.314 175.328 -0.052 0.000 1.087 74 H CA 1.936 57.955 56.048 -0.048 0.000 1.319 74 H CB 0.029 29.769 29.762 -0.036 0.000 1.379 74 H HN 0.186 nan 8.280 nan 0.000 0.501 75 K N 0.524 120.893 120.400 -0.053 0.000 2.097 75 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 75 K C 2.352 178.766 176.600 -0.310 0.000 1.049 75 K CA 1.053 57.247 56.287 -0.155 0.000 0.933 75 K CB -0.627 31.901 32.500 0.046 0.000 0.717 75 K HN 0.482 nan 8.250 nan 0.000 0.442 76 A N 0.987 123.719 122.820 -0.146 0.000 1.898 76 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 76 A C 2.281 179.728 177.584 -0.228 0.000 1.181 76 A CA 1.192 53.175 52.037 -0.089 0.000 0.620 76 A CB -0.483 18.595 19.000 0.130 0.000 0.819 76 A HN 0.229 nan 8.150 nan 0.000 0.442 77 I N -0.504 119.934 120.570 -0.219 0.000 2.179 77 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 77 I C 2.552 178.486 176.117 -0.304 0.000 1.088 77 I CA 1.787 62.953 61.300 -0.223 0.000 1.357 77 I CB -0.352 37.550 38.000 -0.164 0.000 1.051 77 I HN 0.565 nan 8.210 nan 0.000 0.409 78 E N 1.139 121.093 120.200 -0.410 0.000 2.070 78 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 78 E C 2.308 178.585 176.600 -0.539 0.000 1.004 78 E CA 1.398 57.557 56.400 -0.402 0.000 0.805 78 E CB 0.055 29.508 29.700 -0.412 0.000 0.744 78 E HN 0.271 nan 8.360 nan 0.000 0.451 79 L N 1.195 121.921 121.223 -0.829 0.000 2.027 79 L HA -0.184 4.155 4.340 -0.000 0.000 0.206 79 L C 2.646 179.088 176.870 -0.713 0.000 1.074 79 L CA 1.856 56.000 54.840 -1.160 0.000 0.745 79 L CB -1.425 39.534 42.059 -1.834 0.000 0.898 79 L HN 0.403 nan 8.230 nan 0.000 0.433 80 Q N -1.103 118.416 119.800 -0.468 0.000 2.061 80 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 80 Q C 2.152 178.023 176.000 -0.215 0.000 0.984 80 Q CA 1.564 57.221 55.803 -0.244 0.000 0.846 80 Q CB 0.120 28.760 28.738 -0.163 0.000 0.902 80 Q HN 0.321 nan 8.270 nan 0.000 0.421 81 M N -0.135 119.346 119.600 -0.198 0.000 2.132 81 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 81 M C 2.293 178.567 176.300 -0.043 0.000 1.065 81 M CA 1.497 56.735 55.300 -0.103 0.000 1.122 81 M CB -1.386 31.170 32.600 -0.073 0.000 1.365 81 M HN 0.327 nan 8.290 nan 0.000 0.411 82 A N 0.259 123.029 122.820 -0.083 0.000 1.933 82 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 82 A C 2.333 179.829 177.584 -0.148 0.000 1.175 82 A CA 1.298 53.392 52.037 0.096 0.000 0.628 82 A CB -0.856 18.125 19.000 -0.032 0.000 0.814 82 A HN 0.469 nan 8.150 nan 0.000 0.444 83 L N -0.991 120.046 121.223 -0.310 0.000 2.109 83 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 83 L C 2.824 179.469 176.870 -0.376 0.000 1.086 83 L CA 1.106 55.650 54.840 -0.494 0.000 0.760 83 L CB -0.514 41.289 42.059 -0.426 0.000 0.910 83 L HN 0.455 nan 8.230 nan 0.000 0.437 84 Q N -0.114 119.557 119.800 -0.215 0.000 2.096 84 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 84 Q C 2.314 178.259 176.000 -0.091 0.000 0.982 84 Q CA 1.548 57.269 55.803 -0.137 0.000 0.850 84 Q CB -0.437 28.251 28.738 -0.083 0.000 0.901 84 Q HN 0.621 nan 8.270 nan 0.000 0.422 85 G N 0.966 109.763 108.800 -0.005 0.000 2.418 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 85 G C 1.362 176.277 174.900 0.025 0.000 1.158 85 G CA 0.496 45.694 45.100 0.164 0.000 0.771 85 G HN 0.217 nan 8.290 nan 0.000 0.545 86 L N 1.274 122.251 121.223 -0.409 0.000 2.093 86 L HA 0.232 4.572 4.340 -0.000 0.000 0.208 86 L C 2.968 179.593 176.870 -0.409 0.000 1.085 86 L CA 1.801 56.253 54.840 -0.646 0.000 0.755 86 L CB -0.512 40.774 42.059 -1.289 0.000 0.904 86 L HN 0.224 nan 8.230 nan 0.000 0.435 87 A N -1.691 120.912 122.820 -0.360 0.000 2.121 87 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 87 A C 1.771 179.284 177.584 -0.119 0.000 1.154 87 A CA 0.983 52.878 52.037 -0.238 0.000 0.679 87 A CB -0.281 18.594 19.000 -0.208 0.000 0.795 87 A HN 0.527 nan 8.150 nan 0.000 0.458 88 Q N -0.041 119.711 119.800 -0.081 0.000 2.198 88 Q HA 0.143 4.483 4.340 -0.000 0.000 0.209 88 Q C 0.585 176.578 176.000 -0.012 0.000 0.848 88 Q CA 0.502 56.286 55.803 -0.032 0.000 0.974 88 Q CB 0.142 28.875 28.738 -0.008 0.000 1.115 88 Q HN 0.715 nan 8.270 nan 0.000 0.494 89 S N -1.321 114.369 115.700 -0.016 0.000 2.738 89 S HA 0.595 5.065 4.470 -0.000 0.000 0.284 89 S C 1.185 175.701 174.600 -0.141 0.000 1.146 89 S CA -0.072 58.116 58.200 -0.020 0.000 0.997 89 S CB 1.410 64.681 63.200 0.119 0.000 1.081 89 S HN 0.104 nan 8.310 nan 0.000 0.553 90 A N -0.371 122.229 122.820 -0.366 0.000 2.178 90 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 90 A C 0.986 178.316 177.584 -0.423 0.000 1.157 90 A CA 0.806 52.560 52.037 -0.472 0.000 0.689 90 A CB -1.041 17.578 19.000 -0.634 0.000 0.787 90 A HN 0.843 nan 8.150 nan 0.000 0.465 91 Y N -0.270 120.128 120.300 0.162 0.000 2.507 91 Y HA 0.114 4.664 4.550 -0.000 0.000 0.254 91 Y C 1.896 177.965 175.900 0.282 0.000 1.171 91 Y CA 0.184 58.443 58.100 0.265 0.000 1.238 91 Y CB 0.031 38.772 38.460 0.467 0.000 1.148 91 Y HN 0.452 nan 8.280 nan 0.000 0.525 92 K N 0.147 120.656 120.400 0.181 0.000 2.209 92 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 92 K C 1.354 178.056 176.600 0.169 0.000 1.048 92 K CA 1.909 58.261 56.287 0.109 0.000 0.940 92 K CB -0.630 31.868 32.500 -0.003 0.000 0.729 92 K HN 0.268 nan 8.250 nan 0.000 0.451 93 T N -1.696 112.946 114.554 0.148 0.000 3.081 93 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 93 T C 0.288 175.042 174.700 0.090 0.000 1.100 93 T CA -0.396 61.765 62.100 0.101 0.000 1.038 93 T CB -0.085 68.816 68.868 0.056 0.000 0.962 93 T HN 0.252 nan 8.240 nan 0.000 0.516 94 E N 1.946 122.219 120.200 0.122 0.000 2.425 94 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 94 E C -0.584 175.891 176.600 -0.207 0.000 1.151 94 E CA -0.445 55.905 56.400 -0.084 0.000 0.958 94 E CB 0.300 29.870 29.700 -0.217 0.000 0.968 94 E HN 0.343 nan 8.360 nan 0.000 0.451 95 D N 0.818 121.026 120.400 -0.321 0.000 2.390 95 D HA 0.072 4.712 4.640 -0.000 0.000 0.249 95 D C -0.989 174.974 176.300 -0.562 0.000 1.144 95 D CA 0.526 54.356 54.000 -0.282 0.000 0.880 95 D CB 0.279 40.954 40.800 -0.208 0.000 1.182 95 D HN 0.265 nan 8.370 nan 0.000 0.451 96 W N 1.459 122.685 121.300 -0.124 0.000 2.543 96 W HA 0.221 4.881 4.660 -0.000 0.000 0.318 96 W C 0.285 176.726 176.519 -0.130 0.000 1.002 96 W CA -0.689 56.549 57.345 -0.178 0.000 1.302 96 W CB 1.179 30.482 29.460 -0.261 0.000 1.299 96 W HN 0.179 nan 8.180 nan 0.000 0.424 97 T N -1.278 113.322 114.554 0.075 0.000 2.923 97 T HA 0.414 4.763 4.350 -0.000 0.000 0.281 97 T C 0.995 175.715 174.700 0.033 0.000 0.995 97 T CA -0.750 61.368 62.100 0.031 0.000 0.985 97 T CB 1.123 69.988 68.868 -0.004 0.000 1.114 97 T HN 0.337 nan 8.240 nan 0.000 0.548 98 L N 0.053 121.263 121.223 -0.021 0.000 2.043 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 98 L C 3.121 179.990 176.870 -0.001 0.000 1.075 98 L CA 1.648 56.438 54.840 -0.084 0.000 0.752 98 L CB -0.620 41.357 42.059 -0.136 0.000 0.891 98 L HN 0.750 nan 8.230 nan 0.000 0.432 99 Q N 0.070 119.883 119.800 0.021 0.000 2.084 99 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 99 Q C 1.789 177.853 176.000 0.106 0.000 0.978 99 Q CA 1.786 57.623 55.803 0.058 0.000 0.844 99 Q CB -0.110 28.655 28.738 0.044 0.000 0.898 99 Q HN 0.396 nan 8.270 nan 0.000 0.426 100 D N -0.782 119.681 120.400 0.105 0.000 2.221 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 100 D C 0.886 177.341 176.300 0.258 0.000 0.982 100 D CA 1.769 55.865 54.000 0.158 0.000 0.857 100 D CB -0.049 40.846 40.800 0.158 0.000 0.934 100 D HN 0.506 nan 8.370 nan 0.000 0.475 101 T N -1.800 112.893 114.554 0.232 0.000 3.296 101 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 101 T C 0.751 175.684 174.700 0.388 0.000 1.014 101 T CA -0.712 61.563 62.100 0.293 0.000 0.920 101 T CB -1.054 67.912 68.868 0.163 0.000 1.143 101 T HN 0.180 nan 8.240 nan 0.000 0.522 102 C N -0.261 119.236 119.300 0.328 0.000 2.422 102 C HA 0.585 5.045 4.460 -0.000 0.000 0.364 102 C C 1.896 177.099 174.990 0.355 0.000 1.251 102 C CA -0.621 58.643 59.018 0.411 0.000 2.441 102 C CB 1.141 29.032 27.740 0.251 0.000 2.393 102 C HN 0.625 nan 8.230 nan 0.000 0.606 103 E N 0.045 120.492 120.200 0.411 0.000 2.107 103 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 103 E C 2.043 178.800 176.600 0.262 0.000 0.982 103 E CA 1.395 57.958 56.400 0.272 0.000 0.809 103 E CB -0.137 29.739 29.700 0.294 0.000 0.756 103 E HN 0.898 nan 8.360 nan 0.000 0.459 104 E N 0.166 120.505 120.200 0.231 0.000 2.058 104 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 104 E C 2.150 178.857 176.600 0.178 0.000 0.997 104 E CA 1.126 57.637 56.400 0.184 0.000 0.801 104 E CB -0.033 29.762 29.700 0.157 0.000 0.746 104 E HN 0.222 nan 8.360 nan 0.000 0.450 105 L N 0.732 122.066 121.223 0.186 0.000 2.109 105 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 105 L C 2.011 178.952 176.870 0.118 0.000 1.086 105 L CA 1.612 56.537 54.840 0.142 0.000 0.760 105 L CB -0.718 41.419 42.059 0.129 0.000 0.910 105 L HN 0.401 nan 8.230 nan 0.000 0.437 106 W N 0.361 121.622 121.300 -0.065 0.000 2.325 106 W HA -0.255 4.405 4.660 -0.000 0.000 0.299 106 W C 1.224 177.713 176.519 -0.050 0.000 1.215 106 W CA 1.391 58.639 57.345 -0.162 0.000 1.244 106 W CB -0.012 29.308 29.460 -0.235 0.000 1.140 106 W HN 0.324 nan 8.180 nan 0.000 0.523 107 N N 0.257 119.014 118.700 0.094 0.000 2.322 107 N HA 0.015 4.755 4.740 -0.000 0.000 0.194 107 N C -0.362 175.167 175.510 0.031 0.000 1.126 107 N CA 0.597 53.669 53.050 0.036 0.000 0.845 107 N CB 0.273 38.829 38.487 0.114 0.000 0.976 107 N HN -0.148 nan 8.380 nan 0.000 0.475 108 T N 1.291 115.866 114.554 0.034 0.000 2.882 108 T HA 0.162 4.512 4.350 -0.000 0.000 0.287 108 T C 0.325 175.041 174.700 0.027 0.000 0.992 108 T CA -0.555 61.597 62.100 0.087 0.000 1.076 108 T CB 1.773 70.744 68.868 0.171 0.000 0.961 108 T HN -0.046 nan 8.240 nan 0.000 0.490 109 E N 4.143 124.412 120.200 0.115 0.000 2.415 109 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 109 E C -2.122 174.434 176.600 -0.074 0.000 0.995 109 E CA -1.754 54.706 56.400 0.099 0.000 0.915 109 E CB 0.348 30.231 29.700 0.305 0.000 0.951 109 E HN 0.346 nan 8.360 nan 0.000 0.449 110 P HA 0.028 nan 4.420 nan 0.000 0.282 110 P C -0.166 176.976 177.300 -0.264 0.000 1.262 110 P CA -0.356 62.596 63.100 -0.248 0.000 0.773 110 P CB 0.456 31.976 31.700 -0.300 0.000 0.879 111 T N 0.322 114.748 114.554 -0.213 0.000 2.898 111 T HA 0.095 4.444 4.350 -0.000 0.000 0.301 111 T C 0.351 174.776 174.700 -0.457 0.000 1.049 111 T CA 0.092 61.994 62.100 -0.330 0.000 1.095 111 T CB -0.405 68.287 68.868 -0.294 0.000 0.976 111 T HN 0.524 nan 8.240 nan 0.000 0.539 112 H N -1.919 116.399 119.070 -1.254 0.000 2.899 112 H HA -0.137 4.419 4.556 -0.000 0.000 0.282 112 H C 0.060 174.793 175.328 -0.993 0.000 1.198 112 H CA 0.114 55.119 56.048 -1.739 0.000 1.140 112 H CB -2.432 26.840 29.762 -0.818 0.000 1.317 112 H HN 0.826 nan 8.280 nan 0.000 0.375 113 C N -0.467 118.430 119.300 -0.672 0.000 2.848 113 C HA 0.688 5.148 4.460 -0.000 0.000 0.317 113 C C 0.658 175.434 174.990 -0.357 0.000 1.260 113 C CA -0.938 57.952 59.018 -0.213 0.000 1.656 113 C CB 1.259 28.892 27.740 -0.179 0.000 2.174 113 C HN 0.263 nan 8.230 nan 0.000 0.479 114 F N 2.069 122.108 119.950 0.149 0.000 2.403 114 F HA 0.644 5.170 4.527 -0.000 0.000 0.326 114 F C 0.612 176.428 175.800 0.027 0.000 1.081 114 F CA -0.280 57.742 58.000 0.035 0.000 1.041 114 F CB 1.124 40.052 39.000 -0.120 0.000 1.234 114 F HN 0.410 nan 8.300 nan 0.000 0.503 115 K N 1.336 121.766 120.400 0.049 0.000 2.542 115 K HA 0.601 4.921 4.320 -0.000 0.000 0.259 115 K C -1.922 174.614 176.600 -0.106 0.000 0.932 115 K CA -1.064 55.100 56.287 -0.205 0.000 0.820 115 K CB 2.641 34.438 32.500 -1.173 0.000 1.345 115 K HN 0.651 nan 8.250 nan 0.000 0.432 116 K N -0.206 120.292 120.400 0.164 0.000 2.477 116 K HA 0.596 4.916 4.320 -0.000 0.000 0.255 116 K C -0.490 176.334 176.600 0.374 0.000 0.952 116 K CA -0.503 55.919 56.287 0.224 0.000 0.826 116 K CB 2.086 34.644 32.500 0.096 0.000 1.331 116 K HN 0.915 nan 8.250 nan 0.000 0.437 117 G N 0.820 109.817 108.800 0.329 0.000 2.470 117 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.286 117 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.286 117 G C 0.208 175.256 174.900 0.247 0.000 1.115 117 G CA -0.263 44.983 45.100 0.243 0.000 1.122 117 G HN 0.816 nan 8.290 nan 0.000 0.522 118 G N -0.397 108.514 108.800 0.186 0.000 2.299 118 G HA2 0.466 4.426 3.960 -0.000 0.000 0.256 118 G HA3 0.466 4.426 3.960 -0.000 0.000 0.256 118 G C 0.082 174.934 174.900 -0.080 0.000 1.259 118 G CA 0.271 45.264 45.100 -0.178 0.000 0.943 118 G HN 0.722 nan 8.290 nan 0.000 0.479 119 Q N 0.954 120.714 119.800 -0.066 0.000 2.309 119 Q HA 0.483 4.823 4.340 -0.000 0.000 0.264 119 Q C 0.086 176.130 176.000 0.073 0.000 1.008 119 Q CA -0.388 55.458 55.803 0.071 0.000 0.853 119 Q CB 1.600 30.489 28.738 0.252 0.000 1.314 119 Q HN 0.446 nan 8.270 nan 0.000 0.448 120 T N 2.336 116.953 114.554 0.105 0.000 2.832 120 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 120 T C -0.842 173.993 174.700 0.225 0.000 0.968 120 T CA -0.325 61.833 62.100 0.097 0.000 1.107 120 T CB 0.460 69.356 68.868 0.046 0.000 0.916 120 T HN 0.348 nan 8.240 nan 0.000 0.517 121 V N 4.688 124.714 119.914 0.187 0.000 2.459 121 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 121 V C -0.012 176.164 176.094 0.136 0.000 1.029 121 V CA -0.811 61.628 62.300 0.233 0.000 0.874 121 V CB 1.722 33.663 31.823 0.196 0.000 0.985 121 V HN 0.776 nan 8.190 nan 0.000 0.438 122 Q N 2.703 122.558 119.800 0.091 0.000 2.316 122 Q HA 0.726 5.066 4.340 -0.000 0.000 0.264 122 Q C -1.558 174.313 176.000 -0.215 0.000 0.987 122 Q CA -0.439 55.304 55.803 -0.100 0.000 0.852 122 Q CB 2.217 30.899 28.738 -0.093 0.000 1.287 122 Q HN 0.635 nan 8.270 nan 0.000 0.448 123 V N 3.950 123.594 119.914 -0.451 0.000 2.588 123 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 123 V C -1.402 174.156 176.094 -0.893 0.000 1.042 123 V CA -0.771 61.130 62.300 -0.665 0.000 0.877 123 V CB 1.343 32.575 31.823 -0.986 0.000 0.996 123 V HN 0.681 nan 8.190 nan 0.000 0.425 124 Y N 4.032 123.956 120.300 -0.625 0.000 2.342 124 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 124 Y C -0.160 175.479 175.900 -0.435 0.000 0.965 124 Y CA -0.660 57.164 58.100 -0.461 0.000 1.159 124 Y CB 1.124 39.398 38.460 -0.310 0.000 1.157 124 Y HN 0.506 nan 8.280 nan 0.000 0.486 125 F N 2.902 122.808 119.950 -0.073 0.000 2.385 125 F HA 0.264 4.791 4.527 -0.000 0.000 0.336 125 F C 0.412 176.263 175.800 0.085 0.000 1.100 125 F CA -0.648 57.365 58.000 0.022 0.000 1.116 125 F CB 0.933 39.841 39.000 -0.155 0.000 1.166 125 F HN 0.610 nan 8.300 nan 0.000 0.511 126 D N 1.096 121.691 120.400 0.325 0.000 3.068 126 D HA -0.165 4.475 4.640 -0.000 0.000 0.218 126 D C 1.130 177.511 176.300 0.134 0.000 1.145 126 D CA 0.995 55.127 54.000 0.220 0.000 0.896 126 D CB -1.586 39.346 40.800 0.220 0.000 1.105 126 D HN 1.095 nan 8.370 nan 0.000 0.423 127 G N 0.430 109.293 108.800 0.105 0.000 2.203 127 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.263 127 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.263 127 G C -0.020 174.912 174.900 0.053 0.000 1.012 127 G CA 0.544 45.676 45.100 0.053 0.000 0.749 127 G HN 0.561 nan 8.290 nan 0.000 0.512 128 N N -0.120 118.634 118.700 0.089 0.000 2.442 128 N HA 0.330 5.070 4.740 -0.000 0.000 0.274 128 N C 1.084 176.670 175.510 0.128 0.000 1.002 128 N CA -0.776 52.331 53.050 0.095 0.000 0.910 128 N CB 1.190 39.747 38.487 0.117 0.000 1.244 128 N HN 0.021 nan 8.380 nan 0.000 0.492 129 K N 1.933 122.390 120.400 0.096 0.000 2.209 129 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 129 K C 0.495 177.233 176.600 0.230 0.000 1.048 129 K CA 0.984 57.359 56.287 0.148 0.000 0.940 129 K CB 0.283 32.800 32.500 0.029 0.000 0.729 129 K HN 0.612 nan 8.250 nan 0.000 0.451 130 D N 0.498 120.982 120.400 0.141 0.000 2.348 130 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 130 D C -0.306 176.056 176.300 0.104 0.000 0.998 130 D CA 0.137 54.204 54.000 0.111 0.000 0.873 130 D CB 0.194 41.050 40.800 0.093 0.000 0.925 130 D HN 0.035 nan 8.370 nan 0.000 0.524 131 N N 0.859 119.622 118.700 0.106 0.000 3.050 131 N HA 0.026 4.766 4.740 -0.000 0.000 0.289 131 N C -0.784 174.610 175.510 -0.193 0.000 1.209 131 N CA 0.022 53.088 53.050 0.026 0.000 1.154 131 N CB -0.196 38.345 38.487 0.089 0.000 1.444 131 N HN 0.074 nan 8.380 nan 0.000 0.529 132 C N 2.048 121.230 119.300 -0.196 0.000 2.379 132 C HA 0.733 5.193 4.460 -0.000 0.000 0.323 132 C C -0.456 174.356 174.990 -0.297 0.000 1.262 132 C CA -0.690 58.069 59.018 -0.430 0.000 1.581 132 C CB 0.202 27.636 27.740 -0.510 0.000 2.221 132 C HN 0.524 nan 8.230 nan 0.000 0.497 133 M N 4.395 123.777 119.600 -0.363 0.000 2.446 133 M HA 0.530 5.010 4.480 -0.000 0.000 0.294 133 M C -0.403 175.588 176.300 -0.516 0.000 1.158 133 M CA 0.087 55.193 55.300 -0.323 0.000 0.899 133 M CB 2.254 34.781 32.600 -0.122 0.000 1.687 133 M HN 0.676 nan 8.290 nan 0.000 0.455 134 T N 3.915 118.140 114.554 -0.548 0.000 2.794 134 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 134 T C -1.555 172.797 174.700 -0.580 0.000 0.987 134 T CA -0.031 61.818 62.100 -0.418 0.000 0.993 134 T CB 0.440 69.178 68.868 -0.217 0.000 0.939 134 T HN 0.475 nan 8.240 nan 0.000 0.449 135 Y N 0.520 120.828 120.300 0.014 0.000 2.576 135 Y HA 0.600 5.150 4.550 -0.000 0.000 0.346 135 Y C -0.254 175.623 175.900 -0.038 0.000 1.018 135 Y CA -1.310 56.812 58.100 0.037 0.000 1.050 135 Y CB 1.422 39.955 38.460 0.122 0.000 1.280 135 Y HN 0.231 nan 8.280 nan 0.000 0.474 136 V N 2.149 122.092 119.914 0.048 0.000 2.350 136 V HA 0.599 4.719 4.120 -0.000 0.000 0.276 136 V C -0.153 175.746 176.094 -0.325 0.000 1.028 136 V CA -0.825 61.306 62.300 -0.283 0.000 0.860 136 V CB 0.830 32.230 31.823 -0.706 0.000 0.990 136 V HN 0.836 nan 8.190 nan 0.000 0.453 137 A N 5.837 128.525 122.820 -0.220 0.000 2.366 137 A HA 0.509 4.829 4.320 -0.000 0.000 0.322 137 A C -0.565 176.966 177.584 -0.088 0.000 1.397 137 A CA -0.523 51.443 52.037 -0.117 0.000 0.984 137 A CB -0.138 18.733 19.000 -0.216 0.000 1.149 137 A HN 0.829 nan 8.150 nan 0.000 0.540 138 W N 2.050 123.445 121.300 0.160 0.000 2.251 138 W HA 0.168 4.827 4.660 -0.000 0.000 0.327 138 W C 0.460 177.020 176.519 0.069 0.000 1.361 138 W CA -0.316 57.082 57.345 0.090 0.000 1.234 138 W CB 0.413 29.885 29.460 0.020 0.000 1.212 138 W HN 0.709 nan 8.180 nan 0.000 0.557 139 D N 1.362 121.933 120.400 0.285 0.000 2.123 139 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 139 D C 0.211 176.583 176.300 0.120 0.000 0.992 139 D CA 1.339 55.445 54.000 0.177 0.000 0.833 139 D CB 0.106 40.992 40.800 0.144 0.000 0.954 139 D HN 0.130 nan 8.370 nan 0.000 0.455 140 S N -0.514 115.262 115.700 0.127 0.000 2.557 140 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 140 S C -0.538 174.030 174.600 -0.053 0.000 1.116 140 S CA -0.807 57.358 58.200 -0.058 0.000 0.992 140 S CB 3.011 66.092 63.200 -0.198 0.000 1.028 140 S HN -0.181 nan 8.310 nan 0.000 0.484 141 V N 3.741 123.549 119.914 -0.176 0.000 2.417 141 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 141 V C -1.518 174.489 176.094 -0.144 0.000 1.024 141 V CA -0.662 61.527 62.300 -0.184 0.000 0.861 141 V CB 0.908 32.468 31.823 -0.439 0.000 0.985 141 V HN 0.846 nan 8.190 nan 0.000 0.436 142 Y N 5.665 126.002 120.300 0.062 0.000 2.342 142 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 142 Y C -0.099 176.073 175.900 0.454 0.000 0.965 142 Y CA -0.929 57.296 58.100 0.209 0.000 1.159 142 Y CB 0.932 39.541 38.460 0.249 0.000 1.157 142 Y HN 0.711 nan 8.280 nan 0.000 0.486 143 Y N 0.670 121.223 120.300 0.423 0.000 2.570 143 Y HA 0.755 5.305 4.550 -0.000 0.000 0.345 143 Y C -0.697 175.152 175.900 -0.085 0.000 1.014 143 Y CA -2.242 55.984 58.100 0.210 0.000 1.063 143 Y CB 1.239 39.758 38.460 0.099 0.000 1.272 143 Y HN 0.475 nan 8.280 nan 0.000 0.477 144 M N 3.757 123.093 119.600 -0.440 0.000 2.162 144 M HA 0.343 4.823 4.480 -0.000 0.000 0.356 144 M C -0.210 175.994 176.300 -0.161 0.000 1.303 144 M CA -0.093 54.785 55.300 -0.703 0.000 1.116 144 M CB 0.472 32.595 32.600 -0.795 0.000 1.632 144 M HN 0.920 nan 8.290 nan 0.000 0.469 145 T N 0.539 114.988 114.554 -0.176 0.000 2.912 145 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 145 T C 0.627 175.312 174.700 -0.025 0.000 0.989 145 T CA -0.779 61.328 62.100 0.011 0.000 0.995 145 T CB 0.721 69.594 68.868 0.007 0.000 1.077 145 T HN 0.642 nan 8.240 nan 0.000 0.531 146 D N 0.973 121.383 120.400 0.017 0.000 2.190 146 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 146 D C 1.961 178.252 176.300 -0.014 0.000 0.992 146 D CA 1.643 55.642 54.000 -0.002 0.000 0.854 146 D CB -0.547 40.260 40.800 0.012 0.000 0.936 146 D HN 0.778 nan 8.370 nan 0.000 0.462 147 A N -0.551 122.262 122.820 -0.011 0.000 2.259 147 A HA 0.421 4.740 4.320 -0.000 0.000 0.208 147 A C 1.726 179.293 177.584 -0.029 0.000 1.201 147 A CA 0.945 52.975 52.037 -0.012 0.000 0.824 147 A CB -0.280 18.721 19.000 0.002 0.000 0.838 147 A HN 0.240 nan 8.150 nan 0.000 0.485 148 G N -0.700 108.064 108.800 -0.061 0.000 2.143 148 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 148 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 148 G C 0.399 175.243 174.900 -0.094 0.000 0.981 148 G CA 0.881 45.933 45.100 -0.080 0.000 0.665 148 G HN 1.429 nan 8.290 nan 0.000 0.528 149 T N -2.905 111.588 114.554 -0.101 0.000 2.950 149 T HA 0.635 4.984 4.350 -0.000 0.000 0.288 149 T C -0.244 174.368 174.700 -0.147 0.000 1.035 149 T CA -0.897 61.177 62.100 -0.043 0.000 1.028 149 T CB 1.801 70.683 68.868 0.024 0.000 1.109 149 T HN 0.351 nan 8.240 nan 0.000 0.514 150 W N 0.748 122.073 121.300 0.042 0.000 2.365 150 W HA 0.584 5.244 4.660 -0.000 0.000 0.316 150 W C 0.067 176.637 176.519 0.085 0.000 1.164 150 W CA 0.156 57.537 57.345 0.060 0.000 1.204 150 W CB 1.125 30.682 29.460 0.161 0.000 1.213 150 W HN 0.767 nan 8.180 nan 0.000 0.539 151 D N 1.644 122.044 120.400 0.001 0.000 2.477 151 D HA 0.384 5.024 4.640 -0.000 0.000 0.234 151 D C -1.462 174.689 176.300 -0.248 0.000 1.048 151 D CA -0.881 53.075 54.000 -0.072 0.000 0.959 151 D CB 1.632 42.224 40.800 -0.346 0.000 1.408 151 D HN 0.256 nan 8.370 nan 0.000 0.496 152 K N 0.916 121.189 120.400 -0.211 0.000 2.324 152 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 152 K C -1.430 175.090 176.600 -0.133 0.000 0.932 152 K CA -0.483 55.497 56.287 -0.512 0.000 0.799 152 K CB 1.772 33.618 32.500 -1.090 0.000 1.154 152 K HN 0.372 nan 8.250 nan 0.000 0.425 153 T N 1.214 115.722 114.554 -0.076 0.000 2.821 153 T HA 0.626 4.976 4.350 -0.000 0.000 0.306 153 T C -1.520 173.185 174.700 0.007 0.000 1.313 153 T CA -0.510 61.626 62.100 0.061 0.000 1.012 153 T CB 1.378 70.406 68.868 0.267 0.000 1.298 153 T HN 0.714 nan 8.240 nan 0.000 0.502 154 A N 1.666 124.506 122.820 0.034 0.000 2.302 154 A HA 0.648 4.968 4.320 -0.000 0.000 0.285 154 A C 0.466 178.074 177.584 0.041 0.000 1.105 154 A CA -0.254 51.803 52.037 0.033 0.000 0.816 154 A CB 0.188 19.205 19.000 0.029 0.000 1.067 154 A HN 0.785 nan 8.150 nan 0.000 0.489 155 T N 1.221 115.813 114.554 0.064 0.000 2.884 155 T HA 0.357 4.707 4.350 -0.000 0.000 0.298 155 T C -0.124 174.472 174.700 -0.173 0.000 0.998 155 T CA 0.248 62.363 62.100 0.025 0.000 1.124 155 T CB -0.131 68.828 68.868 0.152 0.000 0.931 155 T HN 0.659 nan 8.240 nan 0.000 0.531 156 C N 3.323 122.343 119.300 -0.467 0.000 2.391 156 C HA 0.722 5.181 4.460 -0.000 0.000 0.339 156 C C 0.101 174.736 174.990 -0.592 0.000 1.205 156 C CA -0.848 57.790 59.018 -0.633 0.000 1.937 156 C CB 0.851 27.901 27.740 -1.150 0.000 2.341 156 C HN 0.636 nan 8.230 nan 0.000 0.516 157 V N 3.192 122.903 119.914 -0.339 0.000 2.448 157 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 157 V C 0.068 176.214 176.094 0.087 0.000 1.025 157 V CA -0.010 62.170 62.300 -0.200 0.000 0.859 157 V CB 1.540 33.083 31.823 -0.467 0.000 0.988 157 V HN 1.094 nan 8.190 nan 0.000 0.431 158 S N 2.111 117.968 115.700 0.262 0.000 2.685 158 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 158 S C 0.789 175.658 174.600 0.448 0.000 1.159 158 S CA -0.554 57.859 58.200 0.355 0.000 0.833 158 S CB 1.469 64.918 63.200 0.415 0.000 1.151 158 S HN 0.768 nan 8.310 nan 0.000 0.485 159 H N 0.685 119.963 119.070 0.346 0.000 2.422 159 H HA -0.064 4.491 4.556 -0.000 0.000 0.298 159 H C 2.085 177.837 175.328 0.707 0.000 1.098 159 H CA 1.996 58.324 56.048 0.466 0.000 1.315 159 H CB 0.047 29.948 29.762 0.230 0.000 1.382 159 H HN 0.698 nan 8.280 nan 0.000 0.523 160 R N 0.299 121.054 120.500 0.425 0.000 2.092 160 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 160 R C 0.569 176.829 176.300 -0.066 0.000 1.119 160 R CA 1.059 57.276 56.100 0.195 0.000 0.970 160 R CB 0.273 30.527 30.300 -0.075 0.000 0.864 160 R HN 0.456 nan 8.270 nan 0.000 0.440 161 G N -1.009 107.773 108.800 -0.029 0.000 2.351 161 G HA2 0.140 4.099 3.960 -0.000 0.000 0.279 161 G HA3 0.140 4.099 3.960 -0.000 0.000 0.279 161 G C -1.796 172.899 174.900 -0.343 0.000 1.297 161 G CA -0.863 43.746 45.100 -0.817 0.000 0.886 161 G HN 0.041 nan 8.290 nan 0.000 0.493 162 L N 1.273 122.142 121.223 -0.590 0.000 2.296 162 L HA 0.743 5.083 4.340 -0.000 0.000 0.286 162 L C -0.227 176.236 176.870 -0.678 0.000 1.023 162 L CA -0.892 53.580 54.840 -0.613 0.000 0.812 162 L CB 1.117 42.647 42.059 -0.882 0.000 1.223 162 L HN 0.822 nan 8.230 nan 0.000 0.421 163 Y N 2.108 121.986 120.300 -0.704 0.000 2.644 163 Y HA 0.754 5.304 4.550 -0.000 0.000 0.338 163 Y C -1.250 174.565 175.900 -0.141 0.000 1.119 163 Y CA -1.546 56.162 58.100 -0.653 0.000 1.060 163 Y CB 1.550 39.061 38.460 -1.581 0.000 1.294 163 Y HN 0.460 nan 8.280 nan 0.000 0.472 164 Y N -1.143 119.085 120.300 -0.121 0.000 2.553 164 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 164 Y C -1.791 174.057 175.900 -0.087 0.000 1.019 164 Y CA -1.925 56.094 58.100 -0.136 0.000 1.032 164 Y CB 1.289 39.723 38.460 -0.044 0.000 1.284 164 Y HN 0.543 nan 8.280 nan 0.000 0.466 165 V N 3.488 123.384 119.914 -0.030 0.000 2.427 165 V HA 0.192 4.312 4.120 -0.000 0.000 0.268 165 V C -0.117 175.903 176.094 -0.123 0.000 1.046 165 V CA -0.383 61.880 62.300 -0.061 0.000 0.970 165 V CB 0.697 32.536 31.823 0.027 0.000 1.001 165 V HN 0.742 nan 8.190 nan 0.000 0.476 166 K N 4.808 125.062 120.400 -0.244 0.000 2.464 166 K HA 0.318 4.637 4.320 -0.000 0.000 0.252 166 K C 0.066 176.650 176.600 -0.026 0.000 1.000 166 K CA -0.379 55.707 56.287 -0.334 0.000 0.951 166 K CB 0.343 32.552 32.500 -0.484 0.000 1.183 166 K HN 0.788 nan 8.250 nan 0.000 0.445 167 E N 2.478 122.745 120.200 0.111 0.000 2.210 167 E HA -0.262 4.087 4.350 -0.000 0.000 0.201 167 E C 0.444 177.108 176.600 0.106 0.000 1.339 167 E CA 0.604 57.086 56.400 0.137 0.000 0.699 167 E CB -1.456 28.326 29.700 0.135 0.000 1.126 167 E HN 1.174 nan 8.360 nan 0.000 0.355 168 G N -0.300 108.557 108.800 0.095 0.000 2.179 168 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 168 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 168 G C -0.274 174.684 174.900 0.097 0.000 0.977 168 G CA 0.612 45.762 45.100 0.084 0.000 0.641 168 G HN 0.494 nan 8.290 nan 0.000 0.533 169 Y N 1.439 121.709 120.300 -0.049 0.000 2.331 169 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 169 Y C -0.126 175.698 175.900 -0.126 0.000 0.960 169 Y CA -1.376 56.679 58.100 -0.075 0.000 1.130 169 Y CB 1.033 39.445 38.460 -0.080 0.000 1.164 169 Y HN 0.066 nan 8.280 nan 0.000 0.458 170 N N 4.300 122.711 118.700 -0.482 0.000 2.427 170 N HA 0.056 4.796 4.740 -0.000 0.000 0.269 170 N C -0.887 174.429 175.510 -0.323 0.000 1.235 170 N CA 0.441 53.276 53.050 -0.357 0.000 0.934 170 N CB 0.715 38.917 38.487 -0.474 0.000 1.121 170 N HN 0.543 nan 8.380 nan 0.000 0.480 171 T N 3.708 118.072 114.554 -0.317 0.000 2.821 171 T HA 0.329 4.679 4.350 -0.000 0.000 0.307 171 T C 0.102 174.647 174.700 -0.259 0.000 1.034 171 T CA -0.416 61.516 62.100 -0.280 0.000 0.953 171 T CB -0.114 68.358 68.868 -0.659 0.000 0.968 171 T HN 0.148 nan 8.240 nan 0.000 0.462 172 F N 3.261 123.170 119.950 -0.068 0.000 2.427 172 F HA 0.285 4.812 4.527 -0.000 0.000 0.352 172 F C 1.075 176.898 175.800 0.038 0.000 1.100 172 F CA -0.680 57.284 58.000 -0.059 0.000 1.191 172 F CB 0.625 39.523 39.000 -0.170 0.000 1.128 172 F HN 0.683 nan 8.300 nan 0.000 0.533 173 Y N 0.943 121.324 120.300 0.136 0.000 2.426 173 Y HA 0.544 5.094 4.550 -0.000 0.000 0.249 173 Y C -0.304 175.619 175.900 0.038 0.000 1.103 173 Y CA -0.500 57.666 58.100 0.111 0.000 1.256 173 Y CB 0.286 38.850 38.460 0.173 0.000 1.208 173 Y HN 0.118 nan 8.280 nan 0.000 0.519 174 I N 2.711 123.086 120.570 -0.326 0.000 2.499 174 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 174 I C -1.070 174.760 176.117 -0.479 0.000 1.048 174 I CA -1.114 59.952 61.300 -0.389 0.000 1.062 174 I CB 2.051 39.686 38.000 -0.609 0.000 1.238 174 I HN 0.207 nan 8.210 nan 0.000 0.426 175 E N 5.808 125.773 120.200 -0.392 0.000 2.129 175 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 175 E C 0.144 176.482 176.600 -0.437 0.000 0.900 175 E CA -0.403 55.737 56.400 -0.434 0.000 0.755 175 E CB 1.485 31.009 29.700 -0.293 0.000 1.117 175 E HN 0.448 nan 8.360 nan 0.000 0.410 176 F N 1.964 121.627 119.950 -0.479 0.000 2.365 176 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 176 F C 2.483 177.700 175.800 -0.973 0.000 1.090 176 F CA 0.532 58.060 58.000 -0.786 0.000 1.408 176 F CB 0.120 38.380 39.000 -1.233 0.000 1.060 176 F HN 0.400 nan 8.300 nan 0.000 0.534 177 K N 0.625 120.701 120.400 -0.540 0.000 2.026 177 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 177 K C 2.143 178.659 176.600 -0.140 0.000 1.048 177 K CA 1.723 57.871 56.287 -0.231 0.000 0.929 177 K CB -0.148 32.375 32.500 0.039 0.000 0.713 177 K HN 0.048 nan 8.250 nan 0.000 0.439 178 S N 1.192 116.805 115.700 -0.146 0.000 2.382 178 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 178 S C 1.617 176.146 174.600 -0.119 0.000 1.027 178 S CA 1.192 59.328 58.200 -0.107 0.000 0.991 178 S CB -0.216 62.925 63.200 -0.099 0.000 0.823 178 S HN 0.356 nan 8.310 nan 0.000 0.469 179 E N 0.503 120.618 120.200 -0.142 0.000 2.106 179 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 179 E C 2.300 178.637 176.600 -0.439 0.000 0.984 179 E CA 0.547 56.856 56.400 -0.152 0.000 0.806 179 E CB -0.680 29.063 29.700 0.073 0.000 0.750 179 E HN 0.535 nan 8.360 nan 0.000 0.458 180 C N 1.567 120.577 119.300 -0.483 0.000 2.425 180 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 180 C C 2.293 177.216 174.990 -0.112 0.000 1.280 180 C CA 0.849 59.633 59.018 -0.390 0.000 1.744 180 C CB -0.834 26.983 27.740 0.130 0.000 1.989 180 C HN 0.420 nan 8.230 nan 0.000 0.491 181 E N 0.141 120.290 120.200 -0.084 0.000 2.273 181 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 181 E C 1.896 178.435 176.600 -0.101 0.000 1.002 181 E CA 1.116 57.485 56.400 -0.052 0.000 0.828 181 E CB -0.085 29.586 29.700 -0.049 0.000 0.747 181 E HN 0.703 nan 8.360 nan 0.000 0.491 182 K N -0.619 119.670 120.400 -0.186 0.000 2.426 182 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 182 K C 0.465 176.736 176.600 -0.548 0.000 1.028 182 K CA 0.465 56.542 56.287 -0.350 0.000 1.047 182 K CB 0.311 32.549 32.500 -0.437 0.000 0.821 182 K HN 0.116 nan 8.250 nan 0.000 0.513 183 Y N -0.772 119.414 120.300 -0.190 0.000 2.698 183 Y HA 0.238 4.788 4.550 -0.000 0.000 0.185 183 Y C 2.275 178.159 175.900 -0.027 0.000 1.078 183 Y CA -0.156 57.880 58.100 -0.107 0.000 1.571 183 Y CB -0.459 37.921 38.460 -0.134 0.000 1.086 183 Y HN -0.144 nan 8.280 nan 0.000 0.487 184 G N -0.607 108.329 108.800 0.227 0.000 2.880 184 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.209 184 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.209 184 G C 0.181 175.156 174.900 0.125 0.000 1.157 184 G CA 0.611 45.801 45.100 0.149 0.000 0.779 184 G HN 0.576 nan 8.290 nan 0.000 0.539 185 N N 0.217 118.999 118.700 0.136 0.000 2.735 185 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 185 N C 1.477 177.075 175.510 0.146 0.000 1.083 185 N CA 1.391 54.513 53.050 0.121 0.000 0.703 185 N CB -1.474 37.051 38.487 0.065 0.000 1.005 185 N HN 0.415 nan 8.380 nan 0.000 0.550 186 T N -4.305 110.362 114.554 0.187 0.000 3.055 186 T HA 0.267 4.616 4.350 -0.000 0.000 0.265 186 T C 1.691 176.497 174.700 0.178 0.000 1.111 186 T CA 1.062 63.257 62.100 0.158 0.000 1.118 186 T CB -0.160 68.797 68.868 0.148 0.000 0.909 186 T HN 1.134 nan 8.240 nan 0.000 0.501 187 G N 1.630 110.606 108.800 0.294 0.000 2.143 187 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 187 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 187 G C 0.185 175.183 174.900 0.163 0.000 0.991 187 G CA 0.472 45.790 45.100 0.363 0.000 0.689 187 G HN 1.251 nan 8.290 nan 0.000 0.522 188 T N -2.356 112.322 114.554 0.208 0.000 2.887 188 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 188 T C -0.492 174.370 174.700 0.269 0.000 1.021 188 T CA -0.160 61.918 62.100 -0.038 0.000 1.000 188 T CB 2.487 71.344 68.868 -0.018 0.000 1.034 188 T HN 1.693 nan 8.240 nan 0.000 0.467 189 W N 0.052 121.440 121.300 0.146 0.000 2.989 189 W HA 0.755 5.415 4.660 -0.000 0.000 0.344 189 W C -1.787 174.735 176.519 0.005 0.000 1.233 189 W CA -0.993 56.327 57.345 -0.040 0.000 1.187 189 W CB 0.956 30.238 29.460 -0.295 0.000 1.443 189 W HN 0.848 nan 8.180 nan 0.000 0.573 190 E N 1.229 121.511 120.200 0.137 0.000 2.218 190 E HA 0.528 4.878 4.350 -0.000 0.000 0.263 190 E C -1.606 175.096 176.600 0.170 0.000 0.879 190 E CA -0.928 55.570 56.400 0.163 0.000 0.762 190 E CB 2.245 32.024 29.700 0.132 0.000 1.166 190 E HN 0.414 nan 8.360 nan 0.000 0.415 191 V N 5.013 125.083 119.914 0.260 0.000 2.364 191 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 191 V C -0.357 175.971 176.094 0.389 0.000 1.036 191 V CA -0.464 61.950 62.300 0.189 0.000 0.880 191 V CB 0.869 32.796 31.823 0.174 0.000 0.991 191 V HN 0.680 nan 8.190 nan 0.000 0.460 192 H N 5.343 124.484 119.070 0.119 0.000 2.623 192 H HA 0.321 4.876 4.556 -0.000 0.000 0.299 192 H C -0.988 174.478 175.328 0.230 0.000 1.052 192 H CA -0.430 55.714 56.048 0.161 0.000 1.231 192 H CB 1.433 31.298 29.762 0.171 0.000 1.389 192 H HN 0.678 nan 8.280 nan 0.000 0.469 193 F N 3.566 123.595 119.950 0.132 0.000 2.310 193 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 193 F C 1.157 176.992 175.800 0.059 0.000 1.080 193 F CA -0.040 58.017 58.000 0.094 0.000 1.187 193 F CB 0.047 39.101 39.000 0.091 0.000 1.465 193 F HN 0.874 nan 8.300 nan 0.000 0.496 194 G N 4.526 113.321 108.800 -0.010 0.000 4.728 194 G HA2 -0.530 3.430 3.960 -0.000 0.000 0.233 194 G HA3 -0.530 3.430 3.960 -0.000 0.000 0.233 194 G C 0.831 175.664 174.900 -0.112 0.000 1.486 194 G CA 1.490 46.506 45.100 -0.140 0.000 1.349 194 G HN 0.633 nan 8.290 nan 0.000 0.779 195 N N 0.524 119.121 118.700 -0.171 0.000 2.499 195 N HA 0.267 5.006 4.740 -0.000 0.000 0.182 195 N C 0.886 176.343 175.510 -0.090 0.000 1.034 195 N CA 0.940 53.917 53.050 -0.121 0.000 0.882 195 N CB 0.133 38.535 38.487 -0.142 0.000 1.125 195 N HN 0.600 nan 8.380 nan 0.000 0.436 196 N N -1.180 117.477 118.700 -0.072 0.000 2.966 196 N HA 0.594 5.333 4.740 -0.000 0.000 0.314 196 N C -1.793 173.662 175.510 -0.091 0.000 1.397 196 N CA -0.827 52.182 53.050 -0.068 0.000 0.776 196 N CB 2.437 40.911 38.487 -0.022 0.000 1.576 196 N HN -0.271 nan 8.380 nan 0.000 0.592 197 V N 1.640 121.488 119.914 -0.110 0.000 2.448 197 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 197 V C -0.221 175.893 176.094 0.033 0.000 1.025 197 V CA -0.574 61.667 62.300 -0.098 0.000 0.859 197 V CB 1.092 32.790 31.823 -0.208 0.000 0.988 197 V HN 0.475 nan 8.190 nan 0.000 0.431 198 I N 0.000 120.645 120.570 0.125 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.391 61.300 0.152 0.000 1.566 198 I CB 0.000 38.141 38.000 0.236 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494