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 2qm1_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXDKKIIG IDLGGTTIKF AILTTDGVVQ QKWSIETNIL EDGKHIVPSI DATA SEQUENCE IESIRHRIDL YNXKKEDFVG IGXGTPGSVD IEKGTVVGAY NLNWTTVQPV DATA SEQUENCE KEQIESALGI PFALDNDANV AALGERWKGA GENNPDVIFI TLGTGVGGGI DATA SEQUENCE VAAGKLLHGV AGCAGEVGHV TVDPNGFDCT CGKRGCLETV SSATGVVRVA DATA SEQUENCE RHLSEEFAGD SELKQAIDDG QDVSSKDVFE FAEKGDHFAL XVVDRVCFYL DATA SEQUENCE GLATGNLGNT LNPDSVVIGG GVSAAGEFLR SRVEKYFQEF TFPQVRNSTK DATA SEQUENCE IKLAELGNEA GVIGAASLAL QFSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 -2 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 -2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 -1 N N 2.809 121.490 118.700 -0.033 0.000 2.501 -1 N HA 0.616 5.356 4.740 -0.000 0.000 0.245 -1 N C 0.175 175.670 175.510 -0.025 0.000 0.974 -1 N CA -0.205 52.830 53.050 -0.025 0.000 0.941 -1 N CB 1.372 39.843 38.487 -0.027 0.000 1.122 -1 N HN 0.715 nan 8.380 nan 0.000 0.507 3 K N 0.882 121.263 120.400 -0.033 0.000 2.276 3 K HA 0.281 4.601 4.320 -0.000 0.000 0.259 3 K C 0.419 176.997 176.600 -0.038 0.000 1.001 3 K CA -0.297 55.953 56.287 -0.062 0.000 0.927 3 K CB 0.912 33.410 32.500 -0.004 0.000 0.969 3 K HN -0.029 nan 8.250 nan 0.000 0.490 4 K N 1.724 122.069 120.400 -0.091 0.000 2.238 4 K HA 0.517 4.837 4.320 -0.000 0.000 0.239 4 K C 0.233 176.997 176.600 0.272 0.000 0.987 4 K CA -0.699 55.622 56.287 0.057 0.000 0.857 4 K CB 1.177 33.683 32.500 0.010 0.000 1.154 4 K HN 0.619 nan 8.250 nan 0.000 0.439 5 I N -1.514 119.238 120.570 0.303 0.000 2.646 5 I HA 0.567 4.737 4.170 -0.000 0.000 0.299 5 I C -0.550 175.763 176.117 0.326 0.000 1.036 5 I CA -1.172 60.321 61.300 0.321 0.000 1.074 5 I CB 1.564 39.714 38.000 0.249 0.000 1.258 5 I HN 0.340 nan 8.210 nan 0.000 0.430 6 I N 3.509 124.248 120.570 0.282 0.000 2.433 6 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 6 I C 0.398 176.604 176.117 0.147 0.000 1.001 6 I CA -0.435 61.001 61.300 0.227 0.000 1.119 6 I CB 1.996 40.120 38.000 0.206 0.000 1.289 6 I HN 0.822 nan 8.210 nan 0.000 0.438 7 G N 6.477 115.331 108.800 0.090 0.000 2.416 7 G HA2 0.811 4.771 3.960 -0.000 0.000 0.329 7 G HA3 0.811 4.771 3.960 -0.000 0.000 0.329 7 G C -0.913 173.936 174.900 -0.085 0.000 1.173 7 G CA -0.471 44.638 45.100 0.014 0.000 0.929 7 G HN 0.476 nan 8.290 nan 0.000 0.475 8 I N 1.205 121.698 120.570 -0.129 0.000 2.466 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 8 I C -1.283 174.686 176.117 -0.247 0.000 1.026 8 I CA -0.760 60.345 61.300 -0.324 0.000 1.078 8 I CB 2.496 40.371 38.000 -0.210 0.000 1.249 8 I HN 0.337 nan 8.210 nan 0.000 0.429 9 D N 6.938 127.145 120.400 -0.322 0.000 2.454 9 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 9 D C -0.972 175.196 176.300 -0.219 0.000 1.081 9 D CA -0.524 53.352 54.000 -0.207 0.000 0.864 9 D CB 1.263 41.967 40.800 -0.162 0.000 1.040 9 D HN 0.251 nan 8.370 nan 0.000 0.517 10 L N 4.503 125.636 121.223 -0.150 0.000 2.363 10 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 10 L C 0.304 177.103 176.870 -0.119 0.000 1.106 10 L CA 0.083 54.843 54.840 -0.134 0.000 0.859 10 L CB 0.433 42.450 42.059 -0.070 0.000 1.223 10 L HN 0.379 nan 8.230 nan 0.000 0.446 11 G N 2.579 111.306 108.800 -0.121 0.000 2.491 11 G HA2 0.450 4.410 3.960 -0.000 0.000 0.327 11 G HA3 0.450 4.410 3.960 -0.000 0.000 0.327 11 G C 0.713 175.543 174.900 -0.117 0.000 1.189 11 G CA -0.299 44.742 45.100 -0.099 0.000 0.956 11 G HN 0.741 nan 8.290 nan 0.000 0.491 12 G N -1.307 107.433 108.800 -0.100 0.000 2.470 12 G HA2 0.008 3.968 3.960 -0.000 0.000 0.220 12 G HA3 0.008 3.968 3.960 -0.000 0.000 0.220 12 G C 1.210 176.062 174.900 -0.081 0.000 1.121 12 G CA 1.792 46.829 45.100 -0.106 0.000 0.766 12 G HN 0.600 nan 8.290 nan 0.000 0.553 13 T N -1.993 112.526 114.554 -0.058 0.000 3.058 13 T HA 0.232 4.582 4.350 -0.000 0.000 0.247 13 T C 0.779 175.465 174.700 -0.023 0.000 0.987 13 T CA 0.944 63.023 62.100 -0.034 0.000 1.062 13 T CB 0.439 69.293 68.868 -0.024 0.000 1.048 13 T HN 0.285 nan 8.240 nan 0.000 0.468 14 T N 0.925 115.461 114.554 -0.029 0.000 2.916 14 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 14 T C -1.585 173.086 174.700 -0.049 0.000 1.055 14 T CA -0.773 61.318 62.100 -0.015 0.000 1.009 14 T CB 0.903 69.772 68.868 0.001 0.000 1.118 14 T HN 0.098 nan 8.240 nan 0.000 0.497 15 I N 3.459 124.012 120.570 -0.029 0.000 2.362 15 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 15 I C 0.122 176.106 176.117 -0.222 0.000 0.994 15 I CA -0.819 60.392 61.300 -0.149 0.000 1.158 15 I CB 1.642 39.579 38.000 -0.104 0.000 1.315 15 I HN 0.435 nan 8.210 nan 0.000 0.451 16 K N 5.849 126.032 120.400 -0.361 0.000 2.138 16 K HA 0.692 5.012 4.320 -0.000 0.000 0.263 16 K C -1.291 174.922 176.600 -0.645 0.000 0.965 16 K CA -0.497 55.600 56.287 -0.317 0.000 0.868 16 K CB 1.800 34.191 32.500 -0.182 0.000 1.083 16 K HN 0.284 nan 8.250 nan 0.000 0.443 17 F N 0.561 120.199 119.950 -0.520 0.000 2.563 17 F HA 0.646 5.173 4.527 -0.000 0.000 0.316 17 F C -0.188 175.209 175.800 -0.672 0.000 1.076 17 F CA -0.866 56.657 58.000 -0.796 0.000 0.921 17 F CB 2.245 40.159 39.000 -1.810 0.000 1.209 17 F HN 0.490 nan 8.300 nan 0.000 0.462 18 A N 2.452 125.118 122.820 -0.255 0.000 2.515 18 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 18 A C -1.438 176.213 177.584 0.112 0.000 1.059 18 A CA -0.614 51.388 52.037 -0.058 0.000 0.698 18 A CB 1.245 20.241 19.000 -0.007 0.000 1.289 18 A HN 0.696 nan 8.150 nan 0.000 0.404 19 I N 1.922 122.658 120.570 0.277 0.000 2.354 19 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 19 I C -1.081 175.150 176.117 0.189 0.000 0.989 19 I CA -0.557 60.933 61.300 0.316 0.000 1.188 19 I CB 1.358 39.619 38.000 0.436 0.000 1.342 19 I HN 0.400 nan 8.210 nan 0.000 0.457 20 L N 4.929 126.252 121.223 0.167 0.000 2.341 20 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 20 L C 0.661 177.591 176.870 0.100 0.000 1.009 20 L CA -0.483 54.414 54.840 0.094 0.000 0.819 20 L CB 1.849 43.948 42.059 0.066 0.000 1.323 20 L HN 0.666 nan 8.230 nan 0.000 0.425 21 T N -2.846 111.736 114.554 0.047 0.000 2.724 21 T HA 0.061 4.410 4.350 -0.000 0.000 0.324 21 T C 1.322 176.092 174.700 0.117 0.000 1.071 21 T CA 0.310 62.443 62.100 0.054 0.000 1.061 21 T CB 0.194 69.073 68.868 0.018 0.000 0.990 21 T HN 0.834 nan 8.240 nan 0.000 0.543 22 T N -2.198 112.434 114.554 0.131 0.000 2.962 22 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 22 T C 1.468 176.357 174.700 0.315 0.000 1.088 22 T CA 1.087 63.313 62.100 0.209 0.000 1.127 22 T CB -0.413 68.539 68.868 0.140 0.000 0.883 22 T HN 0.677 nan 8.240 nan 0.000 0.493 23 D N 1.714 122.230 120.400 0.193 0.000 2.378 23 D HA 0.068 4.708 4.640 -0.000 0.000 0.227 23 D C 1.597 177.874 176.300 -0.037 0.000 1.012 23 D CA 0.925 55.030 54.000 0.175 0.000 0.905 23 D CB -0.550 40.283 40.800 0.055 0.000 0.895 23 D HN 0.685 nan 8.370 nan 0.000 0.532 24 G N 0.565 109.283 108.800 -0.136 0.000 2.160 24 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.244 24 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.244 24 G C 0.327 174.949 174.900 -0.463 0.000 1.022 24 G CA 0.330 45.022 45.100 -0.680 0.000 0.741 24 G HN 0.252 nan 8.290 nan 0.000 0.508 25 V N 0.745 120.526 119.914 -0.222 0.000 2.461 25 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 25 V C 1.264 177.303 176.094 -0.091 0.000 1.047 25 V CA -0.761 61.446 62.300 -0.154 0.000 0.955 25 V CB 1.672 33.435 31.823 -0.099 0.000 0.988 25 V HN 0.268 nan 8.190 nan 0.000 0.471 26 V N 6.119 125.983 119.914 -0.082 0.000 2.485 26 V HA 0.050 4.170 4.120 -0.000 0.000 0.287 26 V C 1.028 177.122 176.094 -0.000 0.000 1.022 26 V CA 0.172 62.456 62.300 -0.026 0.000 1.067 26 V CB 0.894 32.704 31.823 -0.022 0.000 0.967 26 V HN 0.943 nan 8.190 nan 0.000 0.479 27 Q N 2.749 122.569 119.800 0.033 0.000 2.263 27 Q HA 0.141 4.481 4.340 -0.000 0.000 0.196 27 Q C 0.328 176.360 176.000 0.053 0.000 0.965 27 Q CA 0.901 56.716 55.803 0.020 0.000 0.851 27 Q CB 0.277 29.016 28.738 0.003 0.000 0.948 27 Q HN 0.897 nan 8.270 nan 0.000 0.516 28 Q N 0.299 120.189 119.800 0.150 0.000 2.359 28 Q HA 0.566 4.906 4.340 -0.000 0.000 0.274 28 Q C -0.928 175.289 176.000 0.362 0.000 1.074 28 Q CA -0.489 55.470 55.803 0.260 0.000 0.810 28 Q CB 2.421 31.360 28.738 0.336 0.000 1.342 28 Q HN -0.110 nan 8.270 nan 0.000 0.427 29 K N 1.467 122.074 120.400 0.344 0.000 2.318 29 K HA 0.702 5.022 4.320 -0.000 0.000 0.249 29 K C -1.059 175.828 176.600 0.479 0.000 0.942 29 K CA -0.561 55.896 56.287 0.283 0.000 0.808 29 K CB 2.196 34.772 32.500 0.127 0.000 1.189 29 K HN 0.837 nan 8.250 nan 0.000 0.428 30 W N -0.340 121.065 121.300 0.176 0.000 2.961 30 W HA 0.611 5.271 4.660 -0.000 0.000 0.368 30 W C -1.234 175.434 176.519 0.249 0.000 1.213 30 W CA -0.900 56.537 57.345 0.153 0.000 1.173 30 W CB 0.624 30.132 29.460 0.080 0.000 1.487 30 W HN 0.584 nan 8.180 nan 0.000 0.585 31 S N 0.863 116.778 115.700 0.359 0.000 2.596 31 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 31 S C -1.115 173.672 174.600 0.312 0.000 1.155 31 S CA -0.703 57.670 58.200 0.289 0.000 0.827 31 S CB 1.472 64.761 63.200 0.148 0.000 1.130 31 S HN 1.335 nan 8.310 nan 0.000 0.467 32 I N -1.857 118.892 120.570 0.298 0.000 2.994 32 I HA 0.652 4.822 4.170 -0.000 0.000 0.306 32 I C -0.624 175.580 176.117 0.145 0.000 1.195 32 I CA -1.136 60.296 61.300 0.220 0.000 1.001 32 I CB 1.912 40.064 38.000 0.253 0.000 1.244 32 I HN 0.685 nan 8.210 nan 0.000 0.437 33 E N 1.823 122.080 120.200 0.096 0.000 2.398 33 E HA 0.166 4.515 4.350 -0.000 0.000 0.263 33 E C -0.290 176.345 176.600 0.058 0.000 1.046 33 E CA -0.115 56.320 56.400 0.059 0.000 0.908 33 E CB 0.929 30.654 29.700 0.041 0.000 0.963 33 E HN 0.671 nan 8.360 nan 0.000 0.431 34 T N 1.692 116.260 114.554 0.024 0.000 2.767 34 T HA 0.146 4.496 4.350 -0.000 0.000 0.288 34 T C -0.346 174.357 174.700 0.004 0.000 0.963 34 T CA -0.923 61.180 62.100 0.005 0.000 1.019 34 T CB 0.580 69.417 68.868 -0.051 0.000 0.923 34 T HN 0.298 nan 8.240 nan 0.000 0.468 35 N N 4.344 123.063 118.700 0.032 0.000 2.501 35 N HA 0.254 4.994 4.740 -0.000 0.000 0.245 35 N C 0.818 176.360 175.510 0.053 0.000 0.974 35 N CA -1.149 51.938 53.050 0.061 0.000 0.941 35 N CB 0.379 38.931 38.487 0.109 0.000 1.122 35 N HN 0.797 nan 8.380 nan 0.000 0.507 36 I N 0.862 121.437 120.570 0.010 0.000 3.883 36 I HA 0.272 4.442 4.170 -0.000 0.000 0.326 36 I C -0.078 176.049 176.117 0.017 0.000 1.283 36 I CA -0.314 60.966 61.300 -0.033 0.000 1.161 36 I CB 0.054 38.003 38.000 -0.085 0.000 1.012 36 I HN 0.193 nan 8.210 nan 0.000 0.421 37 L N 2.994 124.268 121.223 0.085 0.000 2.506 37 L HA 0.068 4.408 4.340 -0.000 0.000 0.281 37 L C 0.469 177.371 176.870 0.053 0.000 1.228 37 L CA 0.312 55.213 54.840 0.102 0.000 0.850 37 L CB -0.104 42.051 42.059 0.161 0.000 1.110 37 L HN 0.442 nan 8.230 nan 0.000 0.496 38 E N 2.128 122.350 120.200 0.037 0.000 2.246 38 E HA -0.217 4.133 4.350 -0.000 0.000 0.211 38 E C -0.686 175.893 176.600 -0.035 0.000 1.278 38 E CA 0.476 56.870 56.400 -0.011 0.000 0.694 38 E CB -1.486 28.195 29.700 -0.031 0.000 1.166 38 E HN 0.820 nan 8.360 nan 0.000 0.370 39 D N -1.229 119.185 120.400 0.023 0.000 2.701 39 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 39 D C 0.870 177.258 176.300 0.148 0.000 1.155 39 D CA 1.641 55.687 54.000 0.077 0.000 0.649 39 D CB -1.555 39.285 40.800 0.065 0.000 1.050 39 D HN 0.975 nan 8.370 nan 0.000 0.425 40 G N 0.817 109.665 108.800 0.080 0.000 2.249 40 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.273 40 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.273 40 G C 0.993 176.035 174.900 0.236 0.000 1.036 40 G CA 1.164 46.328 45.100 0.107 0.000 0.824 40 G HN 0.681 nan 8.290 nan 0.000 0.504 41 K N -1.272 119.099 120.400 -0.048 0.000 2.400 41 K HA 0.104 4.423 4.320 -0.000 0.000 0.194 41 K C 1.522 178.042 176.600 -0.133 0.000 1.033 41 K CA 1.112 57.334 56.287 -0.108 0.000 1.021 41 K CB -0.018 32.356 32.500 -0.209 0.000 0.808 41 K HN 0.538 nan 8.250 nan 0.000 0.505 42 H N 0.369 119.507 119.070 0.114 0.000 2.553 42 H HA 0.223 4.779 4.556 -0.000 0.000 0.265 42 H C 1.548 176.939 175.328 0.105 0.000 0.964 42 H CA 0.106 56.206 56.048 0.086 0.000 1.156 42 H CB 0.069 29.865 29.762 0.056 0.000 1.411 42 H HN 0.071 nan 8.280 nan 0.000 0.558 43 I N 0.035 120.731 120.570 0.210 0.000 2.113 43 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 43 I C 1.989 178.235 176.117 0.216 0.000 1.070 43 I CA 1.039 62.453 61.300 0.191 0.000 1.332 43 I CB -0.277 37.809 38.000 0.144 0.000 1.044 43 I HN 0.123 nan 8.210 nan 0.000 0.402 44 V N 1.114 121.174 119.914 0.243 0.000 2.307 44 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 44 V C -0.221 175.938 176.094 0.109 0.000 1.045 44 V CA 2.081 64.475 62.300 0.155 0.000 1.024 44 V CB -1.860 30.006 31.823 0.072 0.000 0.651 44 V HN 0.255 nan 8.190 nan 0.000 0.449 45 P HA -0.243 nan 4.420 nan 0.000 0.217 45 P C 2.151 179.512 177.300 0.102 0.000 1.158 45 P CA 2.579 65.733 63.100 0.090 0.000 0.887 45 P CB -0.207 31.561 31.700 0.112 0.000 0.792 46 S N -1.467 114.314 115.700 0.134 0.000 2.383 46 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 46 S C 1.989 176.695 174.600 0.176 0.000 1.026 46 S CA 1.085 59.365 58.200 0.133 0.000 0.981 46 S CB -1.563 61.723 63.200 0.144 0.000 0.818 46 S HN 0.061 nan 8.310 nan 0.000 0.472 47 I N 1.193 121.901 120.570 0.230 0.000 2.252 47 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 47 I C 2.441 178.702 176.117 0.240 0.000 1.102 47 I CA 1.329 62.842 61.300 0.356 0.000 1.385 47 I CB -0.365 37.816 38.000 0.303 0.000 1.064 47 I HN 0.298 nan 8.210 nan 0.000 0.414 48 I N 0.381 121.032 120.570 0.134 0.000 2.179 48 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 48 I C 2.717 178.866 176.117 0.052 0.000 1.088 48 I CA 1.313 62.656 61.300 0.072 0.000 1.357 48 I CB -0.412 37.605 38.000 0.027 0.000 1.051 48 I HN 0.288 nan 8.210 nan 0.000 0.409 49 E N 0.516 120.745 120.200 0.048 0.000 2.077 49 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 49 E C 2.249 178.852 176.600 0.004 0.000 0.989 49 E CA 1.631 58.043 56.400 0.019 0.000 0.800 49 E CB -0.001 29.705 29.700 0.009 0.000 0.746 49 E HN 0.319 nan 8.360 nan 0.000 0.452 50 S N 0.013 115.714 115.700 0.003 0.000 2.368 50 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 50 S C 2.085 176.637 174.600 -0.081 0.000 1.030 50 S CA 1.139 59.299 58.200 -0.066 0.000 0.999 50 S CB -0.162 62.947 63.200 -0.152 0.000 0.844 50 S HN 0.294 nan 8.310 nan 0.000 0.459 51 I N 0.602 121.178 120.570 0.009 0.000 2.233 51 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 51 I C 2.750 178.835 176.117 -0.052 0.000 1.093 51 I CA 0.994 62.327 61.300 0.055 0.000 1.380 51 I CB -0.406 37.673 38.000 0.131 0.000 1.067 51 I HN 0.252 nan 8.210 nan 0.000 0.413 52 R N 0.382 120.862 120.500 -0.035 0.000 2.112 52 R HA -0.317 4.023 4.340 -0.000 0.000 0.242 52 R C 2.502 178.750 176.300 -0.087 0.000 1.137 52 R CA 2.408 58.480 56.100 -0.048 0.000 0.944 52 R CB -0.498 29.791 30.300 -0.018 0.000 0.857 52 R HN 0.407 nan 8.270 nan 0.000 0.435 53 H N -0.351 118.611 119.070 -0.180 0.000 2.421 53 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 53 H C 2.144 177.255 175.328 -0.362 0.000 1.087 53 H CA 1.986 57.894 56.048 -0.234 0.000 1.330 53 H CB 0.090 29.715 29.762 -0.229 0.000 1.388 53 H HN 0.120 nan 8.280 nan 0.000 0.526 54 R N -0.397 119.809 120.500 -0.491 0.000 2.080 54 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 54 R C 2.334 178.243 176.300 -0.651 0.000 1.107 54 R CA 1.067 56.688 56.100 -0.798 0.000 0.980 54 R CB -0.037 29.697 30.300 -0.943 0.000 0.879 54 R HN 0.341 nan 8.270 nan 0.000 0.439 55 I N 0.902 121.326 120.570 -0.243 0.000 2.118 55 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 55 I C 2.047 178.121 176.117 -0.073 0.000 1.070 55 I CA 1.963 63.259 61.300 -0.005 0.000 1.327 55 I CB -0.393 37.629 38.000 0.036 0.000 1.034 55 I HN 0.301 nan 8.210 nan 0.000 0.405 56 D N 0.903 121.203 120.400 -0.168 0.000 2.087 56 D HA -0.257 4.382 4.640 -0.000 0.000 0.192 56 D C 2.126 178.283 176.300 -0.237 0.000 0.993 56 D CA 1.363 55.264 54.000 -0.165 0.000 0.828 56 D CB -0.140 40.557 40.800 -0.173 0.000 0.968 56 D HN 0.163 nan 8.370 nan 0.000 0.448 57 L N -0.337 120.608 121.223 -0.464 0.000 2.089 57 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 57 L C 1.388 178.096 176.870 -0.270 0.000 1.079 57 L CA 1.712 56.250 54.840 -0.504 0.000 0.758 57 L CB -0.703 40.845 42.059 -0.852 0.000 0.891 57 L HN 0.335 nan 8.230 nan 0.000 0.433 58 Y N -0.159 120.074 120.300 -0.112 0.000 2.470 58 Y HA 0.171 4.721 4.550 -0.000 0.000 0.284 58 Y C 0.864 176.744 175.900 -0.032 0.000 1.188 58 Y CA -0.927 57.138 58.100 -0.058 0.000 1.269 58 Y CB -0.316 38.129 38.460 -0.025 0.000 1.094 58 Y HN 0.282 nan 8.280 nan 0.000 0.518 62 K N 0.257 120.778 120.400 0.201 0.000 2.152 62 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 62 K C 1.349 178.096 176.600 0.245 0.000 1.048 62 K CA 2.063 58.492 56.287 0.238 0.000 0.933 62 K CB -0.150 32.420 32.500 0.116 0.000 0.721 62 K HN 0.638 nan 8.250 nan 0.000 0.447 63 E N 1.212 121.497 120.200 0.140 0.000 2.338 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 63 E C 0.584 177.209 176.600 0.042 0.000 1.007 63 E CA 0.878 57.329 56.400 0.085 0.000 0.849 63 E CB 0.077 29.806 29.700 0.049 0.000 0.774 63 E HN 0.379 nan 8.360 nan 0.000 0.506 64 D N -0.268 120.125 120.400 -0.011 0.000 2.349 64 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 64 D C -0.482 175.515 176.300 -0.505 0.000 1.029 64 D CA 0.494 54.342 54.000 -0.253 0.000 0.879 64 D CB 0.003 40.591 40.800 -0.353 0.000 0.906 64 D HN 0.110 nan 8.370 nan 0.000 0.528 65 F N -0.320 119.674 119.950 0.073 0.000 2.520 65 F HA 0.152 4.679 4.527 -0.000 0.000 0.322 65 F C 1.385 177.238 175.800 0.088 0.000 1.103 65 F CA -0.980 57.075 58.000 0.091 0.000 0.926 65 F CB 1.962 41.023 39.000 0.103 0.000 1.154 65 F HN -0.379 nan 8.300 nan 0.000 0.453 66 V N 1.673 121.743 119.914 0.260 0.000 2.358 66 V HA 0.176 4.296 4.120 -0.000 0.000 0.246 66 V C 1.126 177.377 176.094 0.261 0.000 1.047 66 V CA 1.399 63.834 62.300 0.225 0.000 1.035 66 V CB -0.928 31.016 31.823 0.202 0.000 0.658 66 V HN 0.983 nan 8.190 nan 0.000 0.452 67 G N -1.254 107.720 108.800 0.290 0.000 2.328 67 G HA2 0.499 4.459 3.960 -0.000 0.000 0.295 67 G HA3 0.499 4.459 3.960 -0.000 0.000 0.295 67 G C -1.828 173.209 174.900 0.228 0.000 1.413 67 G CA -0.787 44.456 45.100 0.237 0.000 0.817 67 G HN 0.036 nan 8.290 nan 0.000 0.546 68 I N 0.541 121.220 120.570 0.181 0.000 2.465 68 I HA 0.682 4.852 4.170 -0.000 0.000 0.291 68 I C 0.729 176.868 176.117 0.036 0.000 1.014 68 I CA -0.635 60.768 61.300 0.171 0.000 1.093 68 I CB 2.198 40.369 38.000 0.285 0.000 1.267 68 I HN 0.799 nan 8.210 nan 0.000 0.431 72 T N 2.510 117.094 114.554 0.049 0.000 2.903 72 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 72 T C -2.687 172.048 174.700 0.058 0.000 1.093 72 T CA -1.572 60.572 62.100 0.073 0.000 1.002 72 T CB 2.713 71.690 68.868 0.181 0.000 1.127 72 T HN 0.428 nan 8.240 nan 0.000 0.488 73 P HA 0.649 nan 4.420 nan 0.000 0.282 73 P C 0.284 177.624 177.300 0.066 0.000 1.287 73 P CA 0.267 63.387 63.100 0.034 0.000 0.792 73 P CB 0.541 32.238 31.700 -0.006 0.000 1.163 74 G N -0.752 108.076 108.800 0.047 0.000 2.661 74 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.685 74 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.685 74 G C -0.577 174.348 174.900 0.042 0.000 1.298 74 G CA -0.165 44.958 45.100 0.039 0.000 0.855 74 G HN 0.681 nan 8.290 nan 0.000 0.560 75 S N -0.862 114.850 115.700 0.019 0.000 2.465 75 S HA 0.628 5.098 4.470 -0.000 0.000 0.279 75 S C 0.156 174.769 174.600 0.022 0.000 1.201 75 S CA -0.093 58.120 58.200 0.021 0.000 1.053 75 S CB 1.108 64.313 63.200 0.009 0.000 0.953 75 S HN 1.539 nan 8.310 nan 0.000 0.488 76 V N 4.654 124.585 119.914 0.029 0.000 2.513 76 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 76 V C -0.359 175.740 176.094 0.009 0.000 1.035 76 V CA -0.811 61.506 62.300 0.028 0.000 0.889 76 V CB 1.928 33.779 31.823 0.047 0.000 0.988 76 V HN 0.944 nan 8.190 nan 0.000 0.440 77 D N 4.028 124.427 120.400 -0.001 0.000 2.472 77 D HA 0.241 4.881 4.640 -0.000 0.000 0.234 77 D C 1.030 177.320 176.300 -0.017 0.000 1.088 77 D CA -0.423 53.568 54.000 -0.015 0.000 0.882 77 D CB 1.382 42.171 40.800 -0.019 0.000 1.037 77 D HN 0.571 nan 8.370 nan 0.000 0.520 78 I N 0.807 121.347 120.570 -0.049 0.000 2.756 78 I HA -0.056 4.113 4.170 -0.000 0.000 0.262 78 I C 1.513 177.600 176.117 -0.050 0.000 1.225 78 I CA 0.934 62.192 61.300 -0.070 0.000 1.472 78 I CB 0.175 38.071 38.000 -0.173 0.000 1.094 78 I HN 0.138 nan 8.210 nan 0.000 0.454 79 E N 1.740 121.914 120.200 -0.044 0.000 2.140 79 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 79 E C 1.957 178.563 176.600 0.011 0.000 0.973 79 E CA 1.019 57.407 56.400 -0.020 0.000 0.829 79 E CB 0.113 29.795 29.700 -0.030 0.000 0.781 79 E HN 0.503 nan 8.360 nan 0.000 0.466 80 K N -1.028 119.376 120.400 0.006 0.000 2.361 80 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 80 K C 0.713 177.334 176.600 0.033 0.000 1.039 80 K CA 0.520 56.813 56.287 0.010 0.000 1.001 80 K CB 0.529 33.023 32.500 -0.010 0.000 0.795 80 K HN 0.192 nan 8.250 nan 0.000 0.495 81 G N 2.798 111.630 108.800 0.054 0.000 2.272 81 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 81 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 81 G C 0.048 174.988 174.900 0.067 0.000 1.067 81 G CA 0.574 45.747 45.100 0.121 0.000 0.902 81 G HN 0.403 nan 8.290 nan 0.000 0.500 82 T N -3.177 111.381 114.554 0.006 0.000 2.940 82 T HA 0.823 5.173 4.350 -0.000 0.000 0.288 82 T C -0.243 174.425 174.700 -0.054 0.000 1.033 82 T CA -0.478 61.586 62.100 -0.060 0.000 1.033 82 T CB 3.167 71.987 68.868 -0.080 0.000 1.079 82 T HN 1.005 nan 8.240 nan 0.000 0.496 83 V N 1.087 120.923 119.914 -0.131 0.000 2.789 83 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 83 V C -0.644 175.380 176.094 -0.116 0.000 1.073 83 V CA -0.834 61.425 62.300 -0.068 0.000 0.921 83 V CB 1.654 33.501 31.823 0.041 0.000 1.009 83 V HN 0.969 nan 8.190 nan 0.000 0.426 84 V N 2.376 122.264 119.914 -0.042 0.000 3.087 84 V HA 0.846 4.966 4.120 -0.000 0.000 0.306 84 V C 0.559 176.589 176.094 -0.107 0.000 1.187 84 V CA 0.543 62.805 62.300 -0.065 0.000 0.999 84 V CB 2.046 33.826 31.823 -0.072 0.000 1.049 84 V HN 1.740 nan 8.190 nan 0.000 0.431 85 G N 4.019 112.652 108.800 -0.279 0.000 2.182 85 G HA2 0.047 4.007 3.960 -0.000 0.000 0.248 85 G HA3 0.047 4.007 3.960 -0.000 0.000 0.248 85 G C 0.239 174.704 174.900 -0.724 0.000 1.042 85 G CA 0.235 44.891 45.100 -0.740 0.000 0.775 85 G HN 2.021 nan 8.290 nan 0.000 0.501 86 A N -0.045 122.550 122.820 -0.375 0.000 2.880 86 A HA 0.727 5.047 4.320 -0.000 0.000 0.328 86 A C 0.828 178.297 177.584 -0.193 0.000 1.440 86 A CA -0.330 51.608 52.037 -0.164 0.000 1.068 86 A CB 0.076 19.094 19.000 0.031 0.000 1.163 86 A HN 0.436 nan 8.150 nan 0.000 0.510 87 Y N 1.480 121.798 120.300 0.029 0.000 2.293 87 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 87 Y C 2.335 178.218 175.900 -0.029 0.000 1.137 87 Y CA 1.738 59.846 58.100 0.014 0.000 1.202 87 Y CB -0.190 38.280 38.460 0.017 0.000 0.990 87 Y HN 0.779 nan 8.280 nan 0.000 0.537 88 N N 0.546 119.286 118.700 0.067 0.000 2.453 88 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 88 N C 0.959 176.398 175.510 -0.119 0.000 1.041 88 N CA 1.178 54.219 53.050 -0.016 0.000 0.900 88 N CB -0.655 37.816 38.487 -0.027 0.000 0.961 88 N HN 0.400 nan 8.380 nan 0.000 0.443 89 L N -0.725 120.362 121.223 -0.226 0.000 2.728 89 L HA 0.228 4.568 4.340 -0.000 0.000 0.238 89 L C -0.168 176.496 176.870 -0.343 0.000 1.143 89 L CA -0.264 54.305 54.840 -0.452 0.000 0.937 89 L CB -0.451 41.011 42.059 -0.994 0.000 1.225 89 L HN -0.121 nan 8.230 nan 0.000 0.507 90 N N -0.510 118.132 118.700 -0.097 0.000 2.708 90 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 90 N C -0.984 174.623 175.510 0.161 0.000 1.097 90 N CA 0.769 53.842 53.050 0.039 0.000 0.710 90 N CB -1.081 37.425 38.487 0.030 0.000 1.032 90 N HN 0.333 nan 8.380 nan 0.000 0.551 91 W N 0.822 122.083 121.300 -0.065 0.000 2.292 91 W HA 0.329 4.989 4.660 -0.000 0.000 0.352 91 W C 1.562 177.993 176.519 -0.147 0.000 0.962 91 W CA -0.282 57.004 57.345 -0.099 0.000 1.496 91 W CB -0.588 28.804 29.460 -0.114 0.000 1.381 91 W HN 0.133 nan 8.180 nan 0.000 0.363 92 T N -2.259 112.377 114.554 0.137 0.000 3.044 92 T HA 0.024 4.374 4.350 -0.000 0.000 0.255 92 T C 0.940 175.660 174.700 0.033 0.000 1.073 92 T CA 0.559 62.711 62.100 0.086 0.000 1.125 92 T CB 0.449 69.408 68.868 0.152 0.000 0.908 92 T HN 0.133 nan 8.240 nan 0.000 0.480 93 T N 1.217 115.774 114.554 0.005 0.000 2.923 93 T HA 0.551 4.901 4.350 -0.000 0.000 0.281 93 T C -0.380 174.248 174.700 -0.120 0.000 0.995 93 T CA -0.651 61.422 62.100 -0.045 0.000 0.985 93 T CB 1.238 70.079 68.868 -0.044 0.000 1.114 93 T HN 0.070 nan 8.240 nan 0.000 0.548 94 V N 3.932 123.772 119.914 -0.124 0.000 2.572 94 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 94 V C 0.088 176.022 176.094 -0.265 0.000 1.039 94 V CA -0.089 62.109 62.300 -0.169 0.000 1.055 94 V CB 1.096 32.850 31.823 -0.115 0.000 0.969 94 V HN 0.721 nan 8.190 nan 0.000 0.482 95 Q N 6.581 126.139 119.800 -0.403 0.000 2.307 95 Q HA 0.367 4.707 4.340 -0.000 0.000 0.262 95 Q C -2.481 173.290 176.000 -0.382 0.000 0.961 95 Q CA -2.204 53.266 55.803 -0.555 0.000 0.882 95 Q CB 1.921 29.952 28.738 -1.179 0.000 1.264 95 Q HN 0.456 nan 8.270 nan 0.000 0.446 96 P HA 0.115 nan 4.420 nan 0.000 0.226 96 P C 0.615 177.787 177.300 -0.213 0.000 1.832 96 P CA -0.126 62.857 63.100 -0.195 0.000 1.092 96 P CB 0.350 31.962 31.700 -0.146 0.000 1.873 97 V N 2.594 122.371 119.914 -0.228 0.000 2.244 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 97 V C 2.620 178.485 176.094 -0.380 0.000 1.042 97 V CA 1.845 63.985 62.300 -0.267 0.000 1.006 97 V CB -0.836 30.894 31.823 -0.156 0.000 0.641 97 V HN 0.380 nan 8.190 nan 0.000 0.446 98 K N 0.221 120.496 120.400 -0.208 0.000 2.032 98 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 98 K C 2.258 178.746 176.600 -0.186 0.000 1.048 98 K CA 2.327 58.522 56.287 -0.154 0.000 0.927 98 K CB -0.237 32.407 32.500 0.240 0.000 0.712 98 K HN 0.596 nan 8.250 nan 0.000 0.441 99 E N 0.398 120.526 120.200 -0.120 0.000 2.085 99 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 99 E C 2.099 178.619 176.600 -0.134 0.000 0.994 99 E CA 1.493 57.831 56.400 -0.103 0.000 0.801 99 E CB 0.045 29.698 29.700 -0.079 0.000 0.743 99 E HN 0.421 nan 8.360 nan 0.000 0.453 100 Q N 0.193 119.890 119.800 -0.171 0.000 2.020 100 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 100 Q C 2.407 178.301 176.000 -0.177 0.000 0.982 100 Q CA 1.812 57.521 55.803 -0.156 0.000 0.838 100 Q CB -0.136 28.507 28.738 -0.159 0.000 0.899 100 Q HN 0.404 nan 8.270 nan 0.000 0.423 101 I N 0.809 121.202 120.570 -0.296 0.000 2.179 101 I HA -0.287 3.882 4.170 -0.000 0.000 0.242 101 I C 2.118 178.130 176.117 -0.175 0.000 1.088 101 I CA 1.373 62.492 61.300 -0.302 0.000 1.357 101 I CB -0.282 37.338 38.000 -0.633 0.000 1.051 101 I HN 0.254 nan 8.210 nan 0.000 0.409 102 E N 0.408 120.515 120.200 -0.155 0.000 2.106 102 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 102 E C 2.298 178.859 176.600 -0.065 0.000 0.984 102 E CA 1.504 57.856 56.400 -0.080 0.000 0.806 102 E CB -0.083 29.582 29.700 -0.058 0.000 0.750 102 E HN 0.412 nan 8.360 nan 0.000 0.458 103 S N 0.973 116.631 115.700 -0.070 0.000 2.406 103 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 103 S C 2.106 176.679 174.600 -0.045 0.000 1.020 103 S CA 0.836 59.005 58.200 -0.051 0.000 0.965 103 S CB -0.019 63.151 63.200 -0.050 0.000 0.798 103 S HN 0.344 nan 8.310 nan 0.000 0.488 104 A N 0.821 123.608 122.820 -0.055 0.000 1.897 104 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 104 A C 1.790 179.354 177.584 -0.034 0.000 1.181 104 A CA 1.106 53.118 52.037 -0.041 0.000 0.620 104 A CB -0.242 18.732 19.000 -0.043 0.000 0.821 104 A HN 0.392 nan 8.150 nan 0.000 0.443 105 L N -1.866 119.333 121.223 -0.040 0.000 2.638 105 L HA 0.327 4.667 4.340 -0.000 0.000 0.232 105 L C 1.714 178.572 176.870 -0.021 0.000 1.099 105 L CA 0.957 55.778 54.840 -0.033 0.000 0.883 105 L CB -0.332 41.700 42.059 -0.045 0.000 1.136 105 L HN 0.582 nan 8.230 nan 0.000 0.492 106 G N 0.668 109.454 108.800 -0.024 0.000 2.187 106 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 106 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 106 G C 0.415 175.308 174.900 -0.012 0.000 1.000 106 G CA 0.661 45.752 45.100 -0.015 0.000 0.718 106 G HN 0.327 nan 8.290 nan 0.000 0.519 107 I N 1.200 121.758 120.570 -0.021 0.000 2.404 107 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 107 I C -2.026 174.043 176.117 -0.080 0.000 0.992 107 I CA -2.743 58.546 61.300 -0.018 0.000 1.149 107 I CB 1.995 39.992 38.000 -0.006 0.000 1.315 107 I HN -0.181 nan 8.210 nan 0.000 0.446 108 P HA 0.085 nan 4.420 nan 0.000 0.268 108 P C -1.103 175.943 177.300 -0.423 0.000 1.205 108 P CA 0.160 62.913 63.100 -0.578 0.000 0.771 108 P CB 0.345 31.301 31.700 -1.239 0.000 0.858 109 F N 1.981 121.668 119.950 -0.437 0.000 2.569 109 F HA 0.699 5.226 4.527 -0.000 0.000 0.312 109 F C -1.461 174.436 175.800 0.161 0.000 1.109 109 F CA -0.712 57.259 58.000 -0.050 0.000 0.919 109 F CB 1.609 40.588 39.000 -0.034 0.000 1.211 109 F HN 0.444 nan 8.300 nan 0.000 0.446 110 A N 5.270 127.746 122.820 -0.574 0.000 2.498 110 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 110 A C -2.052 175.063 177.584 -0.780 0.000 1.075 110 A CA -0.651 51.157 52.037 -0.380 0.000 0.714 110 A CB 1.624 20.607 19.000 -0.028 0.000 1.299 110 A HN 1.131 nan 8.150 nan 0.000 0.407 111 L N -1.205 119.808 121.223 -0.349 0.000 2.327 111 L HA 1.023 5.363 4.340 -0.000 0.000 0.258 111 L C -0.705 176.127 176.870 -0.063 0.000 1.024 111 L CA -0.596 54.126 54.840 -0.196 0.000 0.825 111 L CB 1.623 43.704 42.059 0.038 0.000 1.386 111 L HN 0.591 nan 8.230 nan 0.000 0.417 112 D N -0.740 119.651 120.400 -0.015 0.000 2.643 112 D HA 0.284 4.924 4.640 -0.000 0.000 0.283 112 D C -1.327 175.001 176.300 0.048 0.000 1.242 112 D CA -0.323 53.696 54.000 0.033 0.000 0.863 112 D CB 1.809 42.644 40.800 0.057 0.000 1.382 112 D HN 0.908 nan 8.370 nan 0.000 0.444 113 N N 0.365 119.104 118.700 0.066 0.000 2.453 113 N HA 0.017 4.756 4.740 -0.000 0.000 0.253 113 N C 0.507 176.045 175.510 0.047 0.000 1.252 113 N CA 0.122 53.209 53.050 0.061 0.000 0.917 113 N CB 0.532 39.061 38.487 0.070 0.000 1.117 113 N HN 0.147 nan 8.380 nan 0.000 0.442 114 D N 0.885 121.312 120.400 0.045 0.000 2.177 114 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 114 D C 1.828 178.160 176.300 0.053 0.000 1.002 114 D CA 2.638 56.660 54.000 0.036 0.000 0.845 114 D CB -0.880 39.944 40.800 0.039 0.000 0.960 114 D HN 0.762 nan 8.370 nan 0.000 0.447 115 A N 0.559 123.435 122.820 0.093 0.000 1.940 115 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 115 A C 1.990 179.648 177.584 0.123 0.000 1.176 115 A CA 1.672 53.809 52.037 0.166 0.000 0.631 115 A CB -0.515 18.584 19.000 0.165 0.000 0.814 115 A HN 0.141 nan 8.150 nan 0.000 0.446 116 N N 0.150 118.887 118.700 0.061 0.000 2.120 116 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 116 N C 1.885 177.372 175.510 -0.037 0.000 1.024 116 N CA 2.050 55.107 53.050 0.011 0.000 0.852 116 N CB -0.649 37.843 38.487 0.009 0.000 1.003 116 N HN 0.531 nan 8.380 nan 0.000 0.424 117 V N -1.499 118.392 119.914 -0.039 0.000 2.453 117 V HA 0.096 4.216 4.120 -0.000 0.000 0.247 117 V C 2.206 178.222 176.094 -0.130 0.000 1.048 117 V CA 1.515 63.774 62.300 -0.069 0.000 1.049 117 V CB -1.162 30.629 31.823 -0.053 0.000 0.672 117 V HN 0.181 nan 8.190 nan 0.000 0.457 118 A N 1.117 123.837 122.820 -0.168 0.000 1.883 118 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 118 A C 2.573 179.732 177.584 -0.709 0.000 1.186 118 A CA 2.851 54.656 52.037 -0.387 0.000 0.624 118 A CB -1.293 17.523 19.000 -0.307 0.000 0.822 118 A HN 1.030 nan 8.150 nan 0.000 0.444 119 A N -0.208 122.284 122.820 -0.547 0.000 1.873 119 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 119 A C 2.201 179.659 177.584 -0.210 0.000 1.193 119 A CA 1.786 53.617 52.037 -0.343 0.000 0.629 119 A CB -0.790 18.204 19.000 -0.008 0.000 0.826 119 A HN 0.507 nan 8.150 nan 0.000 0.447 120 L N -0.851 120.284 121.223 -0.148 0.000 2.079 120 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 120 L C 2.834 179.686 176.870 -0.030 0.000 1.081 120 L CA 1.157 55.940 54.840 -0.094 0.000 0.752 120 L CB -0.797 41.205 42.059 -0.095 0.000 0.896 120 L HN 0.532 nan 8.230 nan 0.000 0.433 121 G N -0.829 107.923 108.800 -0.079 0.000 2.414 121 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 121 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 121 G C 1.468 176.346 174.900 -0.036 0.000 1.188 121 G CA 0.291 45.380 45.100 -0.019 0.000 0.783 121 G HN 0.239 nan 8.290 nan 0.000 0.537 122 E N 0.237 120.327 120.200 -0.182 0.000 2.077 122 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 122 E C 2.556 179.144 176.600 -0.020 0.000 0.989 122 E CA 0.350 56.671 56.400 -0.131 0.000 0.800 122 E CB -0.271 29.286 29.700 -0.238 0.000 0.746 122 E HN 0.223 nan 8.360 nan 0.000 0.452 123 R N 0.322 120.813 120.500 -0.015 0.000 2.096 123 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 123 R C 2.018 178.400 176.300 0.137 0.000 1.139 123 R CA 1.309 57.431 56.100 0.038 0.000 0.952 123 R CB -0.633 29.664 30.300 -0.004 0.000 0.854 123 R HN 0.265 nan 8.270 nan 0.000 0.436 124 W N 1.000 122.259 121.300 -0.068 0.000 2.408 124 W HA -0.053 4.607 4.660 -0.000 0.000 0.311 124 W C 1.268 177.760 176.519 -0.043 0.000 1.190 124 W CA 1.183 58.497 57.345 -0.051 0.000 1.321 124 W CB 0.058 29.486 29.460 -0.054 0.000 1.143 124 W HN -0.024 nan 8.180 nan 0.000 0.501 125 K N -1.415 119.042 120.400 0.095 0.000 2.477 125 K HA 0.267 4.587 4.320 -0.000 0.000 0.208 125 K C 0.878 177.450 176.600 -0.047 0.000 1.117 125 K CA 0.577 56.811 56.287 -0.089 0.000 1.039 125 K CB 0.900 33.263 32.500 -0.229 0.000 0.937 125 K HN 0.093 nan 8.250 nan 0.000 0.570 126 G N 0.226 109.020 108.800 -0.010 0.000 2.945 126 G HA2 0.385 4.345 3.960 -0.000 0.000 0.156 126 G HA3 0.385 4.345 3.960 -0.000 0.000 0.156 126 G C 0.992 175.895 174.900 0.005 0.000 1.375 126 G CA 0.244 45.336 45.100 -0.013 0.000 1.039 126 G HN 0.008 nan 8.290 nan 0.000 0.586 127 A N -0.672 122.158 122.820 0.017 0.000 2.032 127 A HA 0.053 4.373 4.320 -0.000 0.000 0.221 127 A C 2.465 180.063 177.584 0.024 0.000 1.165 127 A CA 2.374 54.425 52.037 0.023 0.000 0.645 127 A CB -1.069 17.955 19.000 0.040 0.000 0.807 127 A HN 1.050 nan 8.150 nan 0.000 0.453 128 G N -1.070 107.749 108.800 0.032 0.000 2.509 128 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 128 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 128 G C 0.479 175.401 174.900 0.036 0.000 1.124 128 G CA 0.626 45.746 45.100 0.034 0.000 0.776 128 G HN 0.680 nan 8.290 nan 0.000 0.547 129 E N -0.817 119.405 120.200 0.038 0.000 2.328 129 E HA -0.287 4.063 4.350 -0.000 0.000 0.233 129 E C 0.684 177.321 176.600 0.062 0.000 1.219 129 E CA 0.310 56.733 56.400 0.038 0.000 0.717 129 E CB -1.376 28.337 29.700 0.022 0.000 1.210 129 E HN 0.462 nan 8.360 nan 0.000 0.381 130 N N -0.023 118.739 118.700 0.104 0.000 2.741 130 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 130 N C -0.999 174.552 175.510 0.069 0.000 1.115 130 N CA 1.104 54.236 53.050 0.137 0.000 0.724 130 N CB -0.595 38.007 38.487 0.192 0.000 1.090 130 N HN 0.362 nan 8.380 nan 0.000 0.558 131 N N -0.012 118.714 118.700 0.043 0.000 2.515 131 N HA 0.262 5.002 4.740 -0.000 0.000 0.279 131 N C -1.567 173.947 175.510 0.006 0.000 1.164 131 N CA -1.108 51.955 53.050 0.022 0.000 0.982 131 N CB 0.706 39.204 38.487 0.018 0.000 1.170 131 N HN 0.105 nan 8.380 nan 0.000 0.474 132 P HA 0.068 nan 4.420 nan 0.000 0.237 132 P C -0.735 176.556 177.300 -0.016 0.000 1.178 132 P CA 1.096 64.186 63.100 -0.017 0.000 0.766 132 P CB 0.489 32.180 31.700 -0.015 0.000 0.876 133 D N -0.087 120.310 120.400 -0.005 0.000 2.421 133 D HA 0.333 4.973 4.640 -0.000 0.000 0.254 133 D C -1.042 175.260 176.300 0.003 0.000 1.238 133 D CA -0.211 53.788 54.000 -0.002 0.000 0.919 133 D CB 2.632 43.435 40.800 0.005 0.000 1.152 133 D HN -0.214 nan 8.370 nan 0.000 0.552 134 V N 3.243 123.159 119.914 0.003 0.000 2.711 134 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 134 V C -0.170 175.942 176.094 0.029 0.000 1.097 134 V CA -0.671 61.639 62.300 0.016 0.000 0.906 134 V CB 2.511 34.348 31.823 0.022 0.000 1.015 134 V HN 0.398 nan 8.190 nan 0.000 0.427 135 I N 4.702 125.294 120.570 0.037 0.000 2.412 135 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 135 I C -1.039 175.145 176.117 0.112 0.000 0.987 135 I CA -0.509 60.823 61.300 0.052 0.000 1.180 135 I CB 1.757 39.766 38.000 0.015 0.000 1.340 135 I HN 0.594 nan 8.210 nan 0.000 0.455 136 F N 7.644 127.572 119.950 -0.037 0.000 2.467 136 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 136 F C -1.131 174.650 175.800 -0.032 0.000 1.123 136 F CA -0.685 57.294 58.000 -0.034 0.000 0.964 136 F CB 1.091 40.074 39.000 -0.028 0.000 1.136 136 F HN 0.184 nan 8.300 nan 0.000 0.447 137 I N 4.414 124.552 120.570 -0.719 0.000 2.465 137 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 137 I C -0.346 175.199 176.117 -0.953 0.000 1.014 137 I CA -0.252 60.661 61.300 -0.645 0.000 1.093 137 I CB 2.226 40.042 38.000 -0.308 0.000 1.267 137 I HN 0.618 nan 8.210 nan 0.000 0.431 138 T N 7.391 121.555 114.554 -0.649 0.000 2.792 138 T HA 0.700 5.049 4.350 -0.000 0.000 0.280 138 T C -0.918 173.664 174.700 -0.197 0.000 0.990 138 T CA -0.480 61.365 62.100 -0.425 0.000 0.960 138 T CB 0.279 69.070 68.868 -0.129 0.000 0.939 138 T HN 0.348 nan 8.240 nan 0.000 0.439 139 L N 5.141 126.273 121.223 -0.152 0.000 2.298 139 L HA 0.774 5.114 4.340 -0.000 0.000 0.284 139 L C 0.833 177.667 176.870 -0.060 0.000 1.013 139 L CA -0.561 54.223 54.840 -0.094 0.000 0.824 139 L CB 1.372 43.380 42.059 -0.084 0.000 1.221 139 L HN 0.906 nan 8.230 nan 0.000 0.418 140 G N 0.543 109.319 108.800 -0.040 0.000 3.206 140 G HA2 0.094 4.054 3.960 -0.000 0.000 0.146 140 G HA3 0.094 4.054 3.960 -0.000 0.000 0.146 140 G C 0.782 175.673 174.900 -0.016 0.000 1.214 140 G CA 0.559 45.644 45.100 -0.025 0.000 1.297 140 G HN 0.425 nan 8.290 nan 0.000 0.659 141 T N -1.023 113.526 114.554 -0.008 0.000 2.746 141 T HA 0.319 4.669 4.350 -0.000 0.000 0.267 141 T C 1.397 176.095 174.700 -0.004 0.000 1.039 141 T CA 2.003 64.101 62.100 -0.003 0.000 1.142 141 T CB -0.463 68.407 68.868 0.005 0.000 0.866 141 T HN 1.175 nan 8.240 nan 0.000 0.444 142 G N -0.088 108.710 108.800 -0.004 0.000 3.262 142 G HA2 0.590 4.550 3.960 -0.000 0.000 0.229 142 G HA3 0.590 4.550 3.960 -0.000 0.000 0.229 142 G C -1.577 173.299 174.900 -0.041 0.000 1.280 142 G CA -0.608 44.483 45.100 -0.015 0.000 0.951 142 G HN 0.279 nan 8.290 nan 0.000 0.589 143 V N 0.544 120.416 119.914 -0.070 0.000 2.407 143 V HA 0.716 4.836 4.120 -0.000 0.000 0.291 143 V C 0.546 176.597 176.094 -0.072 0.000 1.018 143 V CA -0.110 62.135 62.300 -0.093 0.000 0.842 143 V CB 0.988 32.732 31.823 -0.132 0.000 0.996 143 V HN 1.030 nan 8.190 nan 0.000 0.426 144 G N 2.488 111.255 108.800 -0.055 0.000 2.511 144 G HA2 0.865 4.824 3.960 -0.000 0.000 0.318 144 G HA3 0.865 4.824 3.960 -0.000 0.000 0.318 144 G C -0.382 174.497 174.900 -0.035 0.000 1.210 144 G CA -0.365 44.730 45.100 -0.009 0.000 0.969 144 G HN 1.079 nan 8.290 nan 0.000 0.484 145 G N -1.987 106.828 108.800 0.026 0.000 2.684 145 G HA2 0.775 4.735 3.960 -0.000 0.000 0.290 145 G HA3 0.775 4.735 3.960 -0.000 0.000 0.290 145 G C -0.878 174.089 174.900 0.111 0.000 1.425 145 G CA -0.032 45.088 45.100 0.032 0.000 0.822 145 G HN 1.331 nan 8.290 nan 0.000 0.482 146 G N -0.900 107.988 108.800 0.145 0.000 2.719 146 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 146 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 146 G C -1.368 173.564 174.900 0.054 0.000 1.411 146 G CA -0.594 44.559 45.100 0.088 0.000 0.991 146 G HN 0.651 nan 8.290 nan 0.000 0.509 147 I N 1.558 122.121 120.570 -0.012 0.000 2.410 147 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 147 I C -0.410 175.674 176.117 -0.055 0.000 1.009 147 I CA -1.034 60.254 61.300 -0.020 0.000 1.111 147 I CB 2.181 40.168 38.000 -0.021 0.000 1.262 147 I HN 0.080 nan 8.210 nan 0.000 0.443 148 V N 5.674 125.566 119.914 -0.037 0.000 2.370 148 V HA 0.782 4.902 4.120 -0.000 0.000 0.279 148 V C 0.188 176.260 176.094 -0.036 0.000 1.029 148 V CA -0.321 61.947 62.300 -0.054 0.000 0.870 148 V CB 1.308 33.098 31.823 -0.055 0.000 0.984 148 V HN 0.835 nan 8.190 nan 0.000 0.451 149 A N 4.043 126.838 122.820 -0.041 0.000 2.455 149 A HA 0.805 5.125 4.320 -0.000 0.000 0.300 149 A C 0.498 178.066 177.584 -0.028 0.000 1.040 149 A CA -0.188 51.834 52.037 -0.025 0.000 0.697 149 A CB 1.487 20.476 19.000 -0.018 0.000 1.265 149 A HN 2.247 nan 8.150 nan 0.000 0.407 150 A N 0.880 123.688 122.820 -0.019 0.000 2.665 150 A HA 0.235 4.555 4.320 -0.000 0.000 0.301 150 A C 2.080 179.644 177.584 -0.033 0.000 1.509 150 A CA 2.199 54.224 52.037 -0.020 0.000 0.789 150 A CB -1.647 17.345 19.000 -0.015 0.000 1.024 150 A HN 3.159 nan 8.150 nan 0.000 0.460 151 G N -2.202 106.572 108.800 -0.042 0.000 2.199 151 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 151 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 151 G C 0.083 174.932 174.900 -0.084 0.000 0.982 151 G CA 1.008 46.071 45.100 -0.063 0.000 0.632 151 G HN 1.209 nan 8.290 nan 0.000 0.529 152 K N -0.020 120.336 120.400 -0.074 0.000 2.221 152 K HA 0.654 4.974 4.320 -0.000 0.000 0.258 152 K C -0.260 176.280 176.600 -0.099 0.000 0.944 152 K CA -1.079 55.157 56.287 -0.083 0.000 0.823 152 K CB 2.489 34.953 32.500 -0.060 0.000 1.113 152 K HN 0.145 nan 8.250 nan 0.000 0.431 153 L N 3.969 125.115 121.223 -0.129 0.000 2.455 153 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 153 L C -0.855 175.853 176.870 -0.269 0.000 1.174 153 L CA 0.295 55.017 54.840 -0.197 0.000 0.869 153 L CB 0.199 42.121 42.059 -0.228 0.000 1.130 153 L HN 0.467 nan 8.230 nan 0.000 0.474 154 L N 6.111 127.172 121.223 -0.270 0.000 2.334 154 L HA 0.321 4.661 4.340 -0.000 0.000 0.277 154 L C 0.615 177.258 176.870 -0.378 0.000 1.075 154 L CA -0.598 54.106 54.840 -0.225 0.000 0.804 154 L CB 0.865 42.863 42.059 -0.102 0.000 1.174 154 L HN 0.736 nan 8.230 nan 0.000 0.438 155 H N 1.688 120.750 119.070 -0.013 0.000 3.266 155 H HA 0.205 4.761 4.556 -0.000 0.000 0.246 155 H C 0.978 176.304 175.328 -0.004 0.000 0.998 155 H CA 0.634 56.676 56.048 -0.009 0.000 1.152 155 H CB 1.479 31.232 29.762 -0.016 0.000 1.466 155 H HN 0.853 nan 8.280 nan 0.000 0.481 156 G N 0.952 109.816 108.800 0.107 0.000 2.693 156 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.226 156 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.226 156 G C 0.867 175.802 174.900 0.058 0.000 1.354 156 G CA 0.161 45.298 45.100 0.061 0.000 0.873 156 G HN 0.254 nan 8.290 nan 0.000 0.562 157 V N -0.033 119.902 119.914 0.035 0.000 2.667 157 V HA 0.379 4.499 4.120 -0.000 0.000 0.252 157 V C 2.447 178.552 176.094 0.018 0.000 1.065 157 V CA 3.113 65.426 62.300 0.022 0.000 1.083 157 V CB -0.212 31.619 31.823 0.014 0.000 0.692 157 V HN 2.154 nan 8.190 nan 0.000 0.468 158 A N -1.590 121.244 122.820 0.024 0.000 2.609 158 A HA 0.584 4.904 4.320 -0.000 0.000 0.286 158 A C 1.429 179.030 177.584 0.027 0.000 1.138 158 A CA 0.703 52.751 52.037 0.017 0.000 0.960 158 A CB 0.266 19.273 19.000 0.011 0.000 1.208 158 A HN 1.382 nan 8.150 nan 0.000 0.541 159 G N -1.790 107.042 108.800 0.053 0.000 2.143 159 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 159 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 159 G C 0.701 175.654 174.900 0.088 0.000 0.981 159 G CA 0.422 45.572 45.100 0.084 0.000 0.665 159 G HN 0.721 nan 8.290 nan 0.000 0.528 160 C N 1.169 120.506 119.300 0.063 0.000 2.906 160 C HA 0.688 5.148 4.460 -0.000 0.000 0.274 160 C C 1.982 176.999 174.990 0.045 0.000 1.257 160 C CA -0.069 58.978 59.018 0.049 0.000 1.695 160 C CB -1.043 26.717 27.740 0.032 0.000 1.958 160 C HN 1.076 nan 8.230 nan 0.000 0.619 161 A N 0.482 123.327 122.820 0.042 0.000 2.483 161 A HA 0.436 4.756 4.320 -0.000 0.000 0.238 161 A C 1.424 179.014 177.584 0.009 0.000 1.070 161 A CA 1.128 53.175 52.037 0.016 0.000 0.770 161 A CB -0.432 18.564 19.000 -0.006 0.000 1.008 161 A HN 1.485 nan 8.150 nan 0.000 0.497 162 G N 0.619 109.424 108.800 0.008 0.000 2.176 162 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 162 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 162 G C 0.172 175.090 174.900 0.029 0.000 0.979 162 G CA 0.316 45.423 45.100 0.011 0.000 0.641 162 G HN 0.766 nan 8.290 nan 0.000 0.530 163 E N 1.370 121.597 120.200 0.045 0.000 2.676 163 E HA 0.188 4.538 4.350 -0.000 0.000 0.318 163 E C 2.208 178.841 176.600 0.055 0.000 1.514 163 E CA 0.518 56.964 56.400 0.078 0.000 1.667 163 E CB -0.049 29.721 29.700 0.116 0.000 1.336 163 E HN 0.936 nan 8.360 nan 0.000 0.492 164 V N -1.618 118.300 119.914 0.006 0.000 2.867 164 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 164 V C 1.831 177.876 176.094 -0.083 0.000 1.099 164 V CA 1.842 64.124 62.300 -0.030 0.000 1.122 164 V CB -0.625 31.173 31.823 -0.042 0.000 0.708 164 V HN 0.335 nan 8.190 nan 0.000 0.490 165 G N -0.805 107.919 108.800 -0.126 0.000 2.509 165 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.218 165 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.218 165 G C 1.205 175.802 174.900 -0.505 0.000 1.124 165 G CA 0.844 45.766 45.100 -0.296 0.000 0.776 165 G HN 0.720 nan 8.290 nan 0.000 0.547 166 H N -0.587 118.468 119.070 -0.026 0.000 2.486 166 H HA 0.274 4.830 4.556 -0.000 0.000 0.284 166 H C 0.058 175.368 175.328 -0.030 0.000 1.103 166 H CA -0.444 55.589 56.048 -0.025 0.000 1.089 166 H CB 0.590 30.344 29.762 -0.012 0.000 1.603 166 H HN 0.013 nan 8.280 nan 0.000 0.557 167 V N 2.584 122.493 119.914 -0.009 0.000 2.521 167 V HA -0.048 4.072 4.120 -0.000 0.000 0.286 167 V C 0.840 176.905 176.094 -0.048 0.000 1.034 167 V CA 0.318 62.604 62.300 -0.024 0.000 1.045 167 V CB 0.981 32.777 31.823 -0.044 0.000 0.974 167 V HN 0.295 nan 8.190 nan 0.000 0.480 168 T N 5.383 119.916 114.554 -0.035 0.000 2.751 168 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 168 T C 1.014 175.672 174.700 -0.070 0.000 0.919 168 T CA 0.017 62.088 62.100 -0.049 0.000 1.136 168 T CB 0.706 69.557 68.868 -0.029 0.000 0.875 168 T HN 0.721 nan 8.240 nan 0.000 0.532 169 V N -0.093 119.759 119.914 -0.103 0.000 3.565 169 V HA 0.356 4.476 4.120 -0.000 0.000 0.260 169 V C 0.443 176.529 176.094 -0.013 0.000 1.231 169 V CA 0.091 62.345 62.300 -0.078 0.000 1.100 169 V CB 0.219 31.991 31.823 -0.085 0.000 0.807 169 V HN 0.673 nan 8.190 nan 0.000 0.454 170 D N 0.351 120.704 120.400 -0.078 0.000 2.375 170 D HA 0.392 5.031 4.640 -0.000 0.000 0.241 170 D C -2.470 173.793 176.300 -0.061 0.000 1.361 170 D CA -1.667 52.313 54.000 -0.033 0.000 0.995 170 D CB 2.208 42.957 40.800 -0.084 0.000 1.312 170 D HN -0.001 nan 8.370 nan 0.000 0.576 171 P HA 0.006 nan 4.420 nan 0.000 0.223 171 P C 0.011 177.289 177.300 -0.037 0.000 1.144 171 P CA 0.968 64.051 63.100 -0.028 0.000 0.783 171 P CB 0.199 31.892 31.700 -0.011 0.000 0.771 172 N N -1.711 116.958 118.700 -0.051 0.000 2.234 172 N HA 0.168 4.908 4.740 -0.000 0.000 0.227 172 N C 1.053 176.485 175.510 -0.131 0.000 1.151 172 N CA -0.277 52.735 53.050 -0.063 0.000 0.865 172 N CB 0.458 38.921 38.487 -0.041 0.000 1.066 172 N HN 0.066 nan 8.380 nan 0.000 0.515 173 G N 0.210 108.898 108.800 -0.186 0.000 2.546 173 G HA2 0.276 4.236 3.960 -0.000 0.000 0.239 173 G HA3 0.276 4.236 3.960 -0.000 0.000 0.239 173 G C -0.320 174.388 174.900 -0.319 0.000 1.476 173 G CA -0.437 44.432 45.100 -0.385 0.000 1.064 173 G HN 0.009 nan 8.290 nan 0.000 0.561 174 F N 0.250 120.120 119.950 -0.134 0.000 2.450 174 F HA 0.230 4.757 4.527 -0.000 0.000 0.339 174 F C 0.609 176.365 175.800 -0.074 0.000 1.146 174 F CA -0.756 57.176 58.000 -0.114 0.000 1.267 174 F CB 0.367 39.290 39.000 -0.127 0.000 1.178 174 F HN 0.110 nan 8.300 nan 0.000 0.585 175 D N 0.881 121.380 120.400 0.166 0.000 2.401 175 D HA 0.029 4.669 4.640 -0.000 0.000 0.254 175 D C -0.119 176.228 176.300 0.079 0.000 1.192 175 D CA 0.059 54.110 54.000 0.086 0.000 0.885 175 D CB 0.683 41.518 40.800 0.058 0.000 1.147 175 D HN 0.488 nan 8.370 nan 0.000 0.478 176 C N 2.203 121.545 119.300 0.069 0.000 2.398 176 C HA 0.251 4.711 4.460 -0.000 0.000 0.364 176 C C 2.321 177.351 174.990 0.067 0.000 1.219 176 C CA -0.177 58.889 59.018 0.081 0.000 2.312 176 C CB 0.349 28.163 27.740 0.125 0.000 2.428 176 C HN 0.815 nan 8.230 nan 0.000 0.564 177 T N 0.102 114.702 114.554 0.075 0.000 2.977 177 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 177 T C 1.499 176.211 174.700 0.020 0.000 1.105 177 T CA 1.757 63.886 62.100 0.047 0.000 1.116 177 T CB -0.937 67.962 68.868 0.052 0.000 0.878 177 T HN 0.986 nan 8.240 nan 0.000 0.509 178 C N 0.419 119.728 119.300 0.016 0.000 2.500 178 C HA 0.664 5.124 4.460 -0.000 0.000 0.273 178 C C 2.342 177.307 174.990 -0.042 0.000 1.428 178 C CA -0.374 58.588 59.018 -0.094 0.000 1.766 178 C CB -1.343 26.222 27.740 -0.292 0.000 1.817 178 C HN 0.903 nan 8.230 nan 0.000 0.543 179 G N 0.929 109.728 108.800 -0.001 0.000 2.184 179 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.206 179 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.206 179 G C -0.069 174.837 174.900 0.009 0.000 0.995 179 G CA 0.290 45.391 45.100 0.001 0.000 0.651 179 G HN 0.938 nan 8.290 nan 0.000 0.511 180 K N -0.426 119.986 120.400 0.019 0.000 2.313 180 K HA 0.854 5.174 4.320 -0.000 0.000 0.235 180 K C -0.161 176.455 176.600 0.027 0.000 1.035 180 K CA -1.267 55.032 56.287 0.020 0.000 0.868 180 K CB 1.560 34.071 32.500 0.018 0.000 1.232 180 K HN 0.088 nan 8.250 nan 0.000 0.459 181 R N -0.509 119.997 120.500 0.011 0.000 2.540 181 R HA 0.317 4.657 4.340 -0.000 0.000 0.287 181 R C 0.127 176.410 176.300 -0.028 0.000 0.980 181 R CA 0.034 56.133 56.100 -0.002 0.000 0.966 181 R CB 1.347 31.636 30.300 -0.019 0.000 1.106 181 R HN 1.069 nan 8.270 nan 0.000 0.480 182 G N 1.136 109.903 108.800 -0.055 0.000 2.160 182 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 182 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 182 G C 0.184 175.006 174.900 -0.129 0.000 1.008 182 G CA -0.084 44.938 45.100 -0.130 0.000 0.724 182 G HN 0.615 nan 8.290 nan 0.000 0.514 183 C N -0.337 118.919 119.300 -0.072 0.000 2.676 183 C HA 0.324 4.784 4.460 -0.000 0.000 0.416 183 C C 2.287 177.176 174.990 -0.169 0.000 1.299 183 C CA 0.167 59.131 59.018 -0.090 0.000 2.048 183 C CB 0.506 28.225 27.740 -0.034 0.000 2.713 183 C HN 0.638 nan 8.230 nan 0.000 0.624 184 L N 2.244 123.356 121.223 -0.185 0.000 2.051 184 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 184 L C 2.420 179.186 176.870 -0.173 0.000 1.076 184 L CA 2.156 56.883 54.840 -0.188 0.000 0.758 184 L CB -0.906 41.065 42.059 -0.147 0.000 0.890 184 L HN 0.871 nan 8.230 nan 0.000 0.433 185 E N -1.587 118.479 120.200 -0.222 0.000 2.171 185 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 185 E C 1.826 178.365 176.600 -0.102 0.000 0.997 185 E CA 1.520 57.809 56.400 -0.185 0.000 0.810 185 E CB -0.121 29.406 29.700 -0.287 0.000 0.738 185 E HN 0.513 nan 8.360 nan 0.000 0.467 186 T N -1.023 113.481 114.554 -0.083 0.000 3.113 186 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 186 T C 0.976 175.706 174.700 0.051 0.000 1.143 186 T CA 0.681 62.780 62.100 -0.001 0.000 1.090 186 T CB 0.284 69.183 68.868 0.051 0.000 0.922 186 T HN 0.028 nan 8.240 nan 0.000 0.521 187 V N 0.161 120.065 119.914 -0.016 0.000 3.432 187 V HA 0.260 4.380 4.120 -0.000 0.000 0.290 187 V C 1.075 177.197 176.094 0.047 0.000 1.591 187 V CA 0.790 63.103 62.300 0.023 0.000 1.069 187 V CB 0.993 32.701 31.823 -0.192 0.000 0.892 187 V HN 0.482 nan 8.190 nan 0.000 0.436 188 S N -1.468 114.239 115.700 0.011 0.000 2.800 188 S HA 0.166 4.636 4.470 -0.000 0.000 0.266 188 S C 0.781 175.391 174.600 0.018 0.000 1.029 188 S CA 0.450 58.675 58.200 0.040 0.000 1.302 188 S CB 0.177 63.400 63.200 0.038 0.000 1.212 188 S HN 0.596 nan 8.310 nan 0.000 0.683 189 S N 1.660 117.353 115.700 -0.012 0.000 2.617 189 S HA 0.684 5.154 4.470 -0.000 0.000 0.255 189 S C 1.665 176.272 174.600 0.012 0.000 1.318 189 S CA -0.112 58.080 58.200 -0.014 0.000 0.978 189 S CB 0.302 63.485 63.200 -0.028 0.000 0.961 189 S HN 0.854 nan 8.310 nan 0.000 0.582 190 A N 0.433 123.256 122.820 0.005 0.000 1.917 190 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 190 A C 2.381 179.969 177.584 0.008 0.000 1.182 190 A CA 2.405 54.451 52.037 0.016 0.000 0.633 190 A CB -1.794 17.206 19.000 0.001 0.000 0.819 190 A HN 0.992 nan 8.150 nan 0.000 0.448 191 T N -1.429 113.118 114.554 -0.012 0.000 3.014 191 T HA 0.117 4.467 4.350 -0.000 0.000 0.263 191 T C 1.819 176.491 174.700 -0.045 0.000 1.078 191 T CA 1.592 63.673 62.100 -0.031 0.000 1.135 191 T CB -0.527 68.317 68.868 -0.041 0.000 0.895 191 T HN 0.456 nan 8.240 nan 0.000 0.480 192 G N 0.920 109.702 108.800 -0.030 0.000 2.440 192 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 192 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 192 G C 1.645 176.555 174.900 0.016 0.000 1.154 192 G CA 1.132 46.219 45.100 -0.021 0.000 0.767 192 G HN 0.484 nan 8.290 nan 0.000 0.552 193 V N 0.441 120.378 119.914 0.037 0.000 2.343 193 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 193 V C 3.032 179.131 176.094 0.008 0.000 1.051 193 V CA 1.534 63.863 62.300 0.047 0.000 1.036 193 V CB -0.341 31.537 31.823 0.092 0.000 0.654 193 V HN 0.259 nan 8.190 nan 0.000 0.451 194 V N -0.218 119.691 119.914 -0.009 0.000 2.358 194 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 194 V C 2.527 178.608 176.094 -0.021 0.000 1.047 194 V CA 2.303 64.590 62.300 -0.022 0.000 1.035 194 V CB -0.784 31.020 31.823 -0.032 0.000 0.658 194 V HN 0.466 nan 8.190 nan 0.000 0.452 195 R N 0.047 120.502 120.500 -0.074 0.000 2.094 195 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 195 R C 2.227 178.519 176.300 -0.013 0.000 1.137 195 R CA 2.251 58.242 56.100 -0.182 0.000 0.943 195 R CB -0.608 29.439 30.300 -0.422 0.000 0.850 195 R HN 0.378 nan 8.270 nan 0.000 0.433 196 V N 0.959 120.946 119.914 0.121 0.000 2.231 196 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 196 V C 2.477 178.705 176.094 0.224 0.000 1.058 196 V CA 2.147 64.610 62.300 0.271 0.000 1.022 196 V CB -1.146 30.809 31.823 0.220 0.000 0.640 196 V HN 0.631 nan 8.190 nan 0.000 0.445 197 A N 0.066 122.952 122.820 0.110 0.000 1.884 197 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 197 A C 2.361 180.131 177.584 0.309 0.000 1.197 197 A CA 2.500 54.631 52.037 0.157 0.000 0.637 197 A CB -0.634 18.411 19.000 0.074 0.000 0.827 197 A HN 0.562 nan 8.150 nan 0.000 0.450 198 R N -1.994 118.619 120.500 0.189 0.000 2.148 198 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 198 R C 2.275 178.699 176.300 0.207 0.000 1.103 198 R CA 1.201 57.393 56.100 0.154 0.000 0.983 198 R CB -0.448 29.897 30.300 0.075 0.000 0.874 198 R HN 0.806 nan 8.270 nan 0.000 0.451 199 H N 0.597 119.776 119.070 0.180 0.000 2.436 199 H HA 0.047 4.602 4.556 -0.000 0.000 0.294 199 H C 1.741 177.210 175.328 0.234 0.000 1.048 199 H CA 0.967 57.158 56.048 0.237 0.000 1.353 199 H CB 0.357 30.371 29.762 0.419 0.000 1.414 199 H HN 0.135 nan 8.280 nan 0.000 0.536 200 L N 0.697 122.070 121.223 0.250 0.000 2.446 200 L HA -0.040 4.300 4.340 -0.000 0.000 0.219 200 L C 2.581 179.615 176.870 0.274 0.000 1.116 200 L CA 0.706 55.699 54.840 0.254 0.000 0.844 200 L CB -0.074 42.199 42.059 0.357 0.000 0.970 200 L HN 0.231 nan 8.230 nan 0.000 0.457 201 S N -0.925 114.879 115.700 0.174 0.000 2.515 201 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 201 S C 1.527 176.060 174.600 -0.110 0.000 0.987 201 S CA 0.611 58.672 58.200 -0.233 0.000 0.936 201 S CB -0.139 62.905 63.200 -0.260 0.000 0.766 201 S HN 0.476 nan 8.310 nan 0.000 0.528 202 E N 1.072 121.251 120.200 -0.035 0.000 2.112 202 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 202 E C 2.027 178.617 176.600 -0.017 0.000 0.979 202 E CA 0.917 57.298 56.400 -0.032 0.000 0.814 202 E CB -0.103 29.573 29.700 -0.039 0.000 0.762 202 E HN 0.738 nan 8.360 nan 0.000 0.460 203 E N 0.135 120.340 120.200 0.008 0.000 2.427 203 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 203 E C -0.209 176.432 176.600 0.067 0.000 1.028 203 E CA -0.100 56.318 56.400 0.030 0.000 0.864 203 E CB 0.202 29.928 29.700 0.043 0.000 0.813 203 E HN 0.015 nan 8.360 nan 0.000 0.514 204 F N -0.241 119.656 119.950 -0.087 0.000 2.410 204 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 204 F C 0.641 176.367 175.800 -0.124 0.000 1.106 204 F CA 0.005 57.940 58.000 -0.108 0.000 1.163 204 F CB 1.448 40.284 39.000 -0.273 0.000 1.129 204 F HN -0.082 nan 8.300 nan 0.000 0.516 205 A N 4.248 126.703 122.820 -0.608 0.000 1.988 205 A HA 0.390 4.710 4.320 -0.000 0.000 0.201 205 A C 1.290 178.657 177.584 -0.362 0.000 1.410 205 A CA 0.543 52.360 52.037 -0.366 0.000 0.832 205 A CB -1.062 17.772 19.000 -0.277 0.000 0.981 205 A HN 0.842 nan 8.150 nan 0.000 0.492 206 G N 0.846 109.282 108.800 -0.605 0.000 2.699 206 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 206 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 206 G C -0.553 174.369 174.900 0.037 0.000 1.219 206 G CA 0.373 45.310 45.100 -0.272 0.000 0.866 206 G HN 0.558 nan 8.290 nan 0.000 0.572 207 D N -1.516 118.950 120.400 0.111 0.000 2.313 207 D HA 0.458 5.098 4.640 -0.000 0.000 0.239 207 D C 0.040 176.483 176.300 0.238 0.000 1.142 207 D CA -0.385 53.711 54.000 0.159 0.000 0.847 207 D CB 1.222 42.069 40.800 0.079 0.000 1.082 207 D HN 0.460 nan 8.370 nan 0.000 0.480 208 S N 1.249 117.095 115.700 0.245 0.000 2.556 208 S HA 0.308 4.778 4.470 -0.000 0.000 0.271 208 S C 0.562 175.225 174.600 0.104 0.000 1.135 208 S CA -0.957 57.353 58.200 0.185 0.000 0.858 208 S CB 1.609 64.958 63.200 0.248 0.000 1.114 208 S HN 0.423 nan 8.310 nan 0.000 0.468 209 E N 0.859 121.081 120.200 0.038 0.000 2.038 209 E HA -0.121 4.228 4.350 -0.000 0.000 0.195 209 E C 1.734 178.413 176.600 0.131 0.000 1.000 209 E CA 1.204 57.586 56.400 -0.030 0.000 0.803 209 E CB -0.271 29.254 29.700 -0.292 0.000 0.750 209 E HN 0.554 nan 8.360 nan 0.000 0.448 210 L N 1.280 122.707 121.223 0.340 0.000 2.013 210 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 210 L C 2.631 179.661 176.870 0.267 0.000 1.073 210 L CA 1.521 56.672 54.840 0.519 0.000 0.753 210 L CB -0.234 42.139 42.059 0.524 0.000 0.890 210 L HN 0.140 nan 8.230 nan 0.000 0.432 211 K N -0.132 120.335 120.400 0.113 0.000 2.032 211 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 211 K C 1.984 178.588 176.600 0.007 0.000 1.048 211 K CA 1.803 58.033 56.287 -0.096 0.000 0.927 211 K CB -0.175 32.207 32.500 -0.196 0.000 0.712 211 K HN 0.530 nan 8.250 nan 0.000 0.441 212 Q N -0.351 119.480 119.800 0.052 0.000 2.061 212 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 212 Q C 2.153 178.192 176.000 0.066 0.000 0.984 212 Q CA 1.798 57.630 55.803 0.050 0.000 0.846 212 Q CB -0.250 28.514 28.738 0.043 0.000 0.902 212 Q HN 0.367 nan 8.270 nan 0.000 0.421 213 A N 1.172 124.061 122.820 0.116 0.000 1.851 213 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 213 A C 2.107 179.742 177.584 0.086 0.000 1.195 213 A CA 1.502 53.616 52.037 0.127 0.000 0.622 213 A CB -0.895 18.244 19.000 0.231 0.000 0.831 213 A HN 0.326 nan 8.150 nan 0.000 0.444 214 I N 0.160 120.781 120.570 0.084 0.000 2.113 214 I HA -0.343 3.826 4.170 -0.000 0.000 0.242 214 I C 1.698 177.835 176.117 0.032 0.000 1.057 214 I CA 2.019 63.351 61.300 0.053 0.000 1.314 214 I CB -0.538 37.493 38.000 0.052 0.000 1.022 214 I HN 0.277 nan 8.210 nan 0.000 0.408 215 D N 0.075 120.489 120.400 0.024 0.000 2.317 215 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 215 D C 1.648 177.960 176.300 0.019 0.000 0.966 215 D CA 0.737 54.745 54.000 0.014 0.000 0.876 215 D CB -0.325 40.476 40.800 0.002 0.000 0.927 215 D HN 0.304 nan 8.370 nan 0.000 0.519 216 D N -0.220 120.197 120.400 0.028 0.000 2.269 216 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 216 D C 1.573 177.888 176.300 0.025 0.000 0.963 216 D CA 1.138 55.154 54.000 0.027 0.000 0.864 216 D CB 0.126 40.946 40.800 0.035 0.000 0.936 216 D HN 0.281 nan 8.370 nan 0.000 0.505 217 G N 1.054 109.870 108.800 0.028 0.000 2.130 217 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 217 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 217 G C 0.252 175.168 174.900 0.025 0.000 0.999 217 G CA 0.089 45.203 45.100 0.023 0.000 0.686 217 G HN 0.364 nan 8.290 nan 0.000 0.515 218 Q N -0.561 119.260 119.800 0.036 0.000 2.526 218 Q HA 0.410 4.750 4.340 -0.000 0.000 0.207 218 Q C 0.458 176.474 176.000 0.028 0.000 1.078 218 Q CA 0.341 56.167 55.803 0.038 0.000 1.041 218 Q CB 0.375 29.149 28.738 0.061 0.000 1.228 218 Q HN 0.264 nan 8.270 nan 0.000 0.603 219 D N 0.055 120.469 120.400 0.024 0.000 2.895 219 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 219 D C -0.875 175.423 176.300 -0.003 0.000 1.311 219 D CA -0.319 53.686 54.000 0.009 0.000 0.843 219 D CB 0.095 40.900 40.800 0.009 0.000 1.055 219 D HN 0.203 nan 8.370 nan 0.000 0.486 220 V N 1.639 121.548 119.914 -0.009 0.000 2.814 220 V HA -0.056 4.064 4.120 -0.000 0.000 0.298 220 V C 1.027 177.082 176.094 -0.065 0.000 1.195 220 V CA 0.768 63.034 62.300 -0.057 0.000 1.323 220 V CB -0.272 31.513 31.823 -0.064 0.000 0.842 220 V HN 0.568 nan 8.190 nan 0.000 0.494 221 S N 3.048 118.695 115.700 -0.089 0.000 2.718 221 S HA 0.427 4.897 4.470 -0.000 0.000 0.300 221 S C 1.224 175.786 174.600 -0.063 0.000 1.117 221 S CA 0.091 58.255 58.200 -0.059 0.000 1.002 221 S CB 1.751 64.928 63.200 -0.038 0.000 1.092 221 S HN 0.764 nan 8.310 nan 0.000 0.542 222 S N 0.868 116.564 115.700 -0.006 0.000 2.353 222 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 222 S C 1.757 176.437 174.600 0.134 0.000 1.035 222 S CA 1.597 59.839 58.200 0.070 0.000 1.025 222 S CB -0.823 62.436 63.200 0.099 0.000 0.902 222 S HN 0.740 nan 8.310 nan 0.000 0.440 223 K N 0.408 120.844 120.400 0.060 0.000 2.173 223 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 223 K C 1.713 178.318 176.600 0.008 0.000 1.046 223 K CA 1.740 58.054 56.287 0.045 0.000 0.929 223 K CB -0.345 32.155 32.500 -0.001 0.000 0.720 223 K HN 0.470 nan 8.250 nan 0.000 0.453 224 D N 0.249 120.577 120.400 -0.120 0.000 2.084 224 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 224 D C 2.018 177.936 176.300 -0.637 0.000 0.985 224 D CA 0.902 54.659 54.000 -0.404 0.000 0.826 224 D CB -0.464 40.014 40.800 -0.538 0.000 0.978 224 D HN -0.084 nan 8.370 nan 0.000 0.456 225 V N 0.732 120.390 119.914 -0.428 0.000 2.317 225 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 225 V C 2.232 178.198 176.094 -0.214 0.000 1.065 225 V CA 1.488 63.575 62.300 -0.355 0.000 1.049 225 V CB -0.618 31.048 31.823 -0.262 0.000 0.651 225 V HN 0.089 nan 8.190 nan 0.000 0.450 226 F N 0.890 120.774 119.950 -0.109 0.000 2.206 226 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 226 F C 2.531 178.264 175.800 -0.112 0.000 1.090 226 F CA 1.625 59.599 58.000 -0.043 0.000 1.323 226 F CB -0.277 38.716 39.000 -0.010 0.000 1.028 226 F HN 0.343 nan 8.300 nan 0.000 0.492 227 E N -0.768 119.501 120.200 0.116 0.000 2.158 227 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 227 E C 1.787 178.528 176.600 0.235 0.000 0.982 227 E CA 0.980 57.448 56.400 0.113 0.000 0.823 227 E CB -0.733 29.058 29.700 0.151 0.000 0.766 227 E HN 0.214 nan 8.360 nan 0.000 0.468 228 F N 2.057 121.978 119.950 -0.049 0.000 2.134 228 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 228 F C 2.583 178.339 175.800 -0.074 0.000 1.097 228 F CA 0.608 58.577 58.000 -0.051 0.000 1.264 228 F CB -1.102 37.881 39.000 -0.029 0.000 1.001 228 F HN 0.159 nan 8.300 nan 0.000 0.479 229 A N -0.038 122.847 122.820 0.109 0.000 1.930 229 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 229 A C 2.171 179.761 177.584 0.009 0.000 1.175 229 A CA 1.407 53.481 52.037 0.062 0.000 0.627 229 A CB -0.620 18.442 19.000 0.104 0.000 0.815 229 A HN 0.394 nan 8.150 nan 0.000 0.443 230 E N -0.170 119.896 120.200 -0.223 0.000 2.106 230 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 230 E C 1.965 178.498 176.600 -0.111 0.000 0.984 230 E CA 1.215 57.411 56.400 -0.341 0.000 0.806 230 E CB -0.192 29.214 29.700 -0.491 0.000 0.750 230 E HN 0.615 nan 8.360 nan 0.000 0.458 231 K N -0.322 120.038 120.400 -0.067 0.000 2.103 231 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 231 K C 1.032 177.602 176.600 -0.051 0.000 1.048 231 K CA 1.316 57.570 56.287 -0.054 0.000 0.930 231 K CB 0.038 32.497 32.500 -0.067 0.000 0.716 231 K HN 0.296 nan 8.250 nan 0.000 0.444 232 G N 1.502 110.275 108.800 -0.045 0.000 2.155 232 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.135 232 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.135 232 G C -0.700 174.091 174.900 -0.182 0.000 1.023 232 G CA -0.048 45.005 45.100 -0.079 0.000 0.688 232 G HN 0.407 nan 8.290 nan 0.000 0.499 233 D N 0.337 120.680 120.400 -0.096 0.000 2.434 233 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 233 D C 1.538 177.806 176.300 -0.054 0.000 1.185 233 D CA -0.142 53.816 54.000 -0.070 0.000 0.886 233 D CB 0.334 41.160 40.800 0.042 0.000 1.148 233 D HN 0.394 nan 8.370 nan 0.000 0.483 234 H N 3.827 122.971 119.070 0.124 0.000 2.353 234 H HA -0.182 4.373 4.556 -0.000 0.000 0.300 234 H C 1.482 176.847 175.328 0.062 0.000 1.090 234 H CA 1.083 57.224 56.048 0.154 0.000 1.327 234 H CB -0.201 29.738 29.762 0.295 0.000 1.383 234 H HN 0.549 nan 8.280 nan 0.000 0.508 235 F N 1.589 121.404 119.950 -0.224 0.000 2.259 235 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 235 F C 2.494 178.121 175.800 -0.288 0.000 1.088 235 F CA 0.896 58.487 58.000 -0.682 0.000 1.358 235 F CB -0.278 37.786 39.000 -1.559 0.000 1.040 235 F HN 0.072 nan 8.300 nan 0.000 0.505 236 A N 1.055 123.693 122.820 -0.304 0.000 1.898 236 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 236 A C 1.502 178.921 177.584 -0.275 0.000 1.181 236 A CA 0.704 52.553 52.037 -0.313 0.000 0.620 236 A CB -1.019 17.960 19.000 -0.035 0.000 0.819 236 A HN 0.341 nan 8.150 nan 0.000 0.442 240 V N 1.853 121.594 119.914 -0.288 0.000 2.407 240 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 240 V C 2.409 178.450 176.094 -0.088 0.000 1.055 240 V CA 3.192 65.331 62.300 -0.269 0.000 1.049 240 V CB -0.707 30.943 31.823 -0.288 0.000 0.662 240 V HN 0.826 nan 8.190 nan 0.000 0.455 241 D N -0.225 120.143 120.400 -0.053 0.000 2.144 241 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 241 D C 2.235 178.542 176.300 0.012 0.000 0.978 241 D CA 0.972 55.011 54.000 0.065 0.000 0.833 241 D CB -0.059 40.785 40.800 0.073 0.000 0.961 241 D HN 0.203 nan 8.370 nan 0.000 0.470 242 R N -0.055 120.400 120.500 -0.075 0.000 2.075 242 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 242 R C 2.057 178.320 176.300 -0.062 0.000 1.126 242 R CA 1.112 57.118 56.100 -0.156 0.000 0.963 242 R CB -0.837 29.405 30.300 -0.097 0.000 0.858 242 R HN 0.118 nan 8.270 nan 0.000 0.435 243 V N -0.398 119.552 119.914 0.060 0.000 2.295 243 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 243 V C 2.354 178.538 176.094 0.149 0.000 1.049 243 V CA 2.028 64.433 62.300 0.174 0.000 1.024 243 V CB -0.455 31.436 31.823 0.114 0.000 0.648 243 V HN 0.511 nan 8.190 nan 0.000 0.447 244 C N -0.810 118.550 119.300 0.099 0.000 2.446 244 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 244 C C 2.505 177.457 174.990 -0.063 0.000 1.366 244 C CA 0.427 59.521 59.018 0.127 0.000 1.763 244 C CB -1.265 26.620 27.740 0.241 0.000 1.929 244 C HN 0.664 nan 8.230 nan 0.000 0.509 245 F N 1.009 120.571 119.950 -0.646 0.000 2.095 245 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 245 F C 2.185 177.696 175.800 -0.482 0.000 1.104 245 F CA 1.847 59.152 58.000 -1.158 0.000 1.232 245 F CB -0.557 37.805 39.000 -1.063 0.000 0.987 245 F HN 0.240 nan 8.300 nan 0.000 0.475 246 Y N 0.321 120.519 120.300 -0.170 0.000 2.242 246 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 246 Y C 2.327 178.103 175.900 -0.206 0.000 1.137 246 Y CA 1.318 59.294 58.100 -0.207 0.000 1.181 246 Y CB -0.988 37.449 38.460 -0.039 0.000 0.989 246 Y HN 0.083 nan 8.280 nan 0.000 0.527 247 L N -1.102 120.155 121.223 0.056 0.000 2.093 247 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 247 L C 2.644 179.534 176.870 0.032 0.000 1.085 247 L CA 1.359 56.220 54.840 0.035 0.000 0.755 247 L CB -1.005 41.095 42.059 0.068 0.000 0.904 247 L HN 0.292 nan 8.230 nan 0.000 0.435 248 G N -0.082 108.755 108.800 0.061 0.000 2.402 248 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 248 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 248 G C 1.537 176.485 174.900 0.080 0.000 1.162 248 G CA 0.630 45.881 45.100 0.252 0.000 0.777 248 G HN 0.179 nan 8.290 nan 0.000 0.539 249 L N 1.603 122.561 121.223 -0.442 0.000 1.970 249 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 249 L C 3.081 179.726 176.870 -0.374 0.000 1.071 249 L CA 2.537 56.828 54.840 -0.915 0.000 0.751 249 L CB -1.004 40.367 42.059 -1.146 0.000 0.889 249 L HN 0.239 nan 8.230 nan 0.000 0.432 250 A N -1.251 121.440 122.820 -0.215 0.000 1.877 250 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 250 A C 2.334 179.902 177.584 -0.025 0.000 1.186 250 A CA 2.794 54.766 52.037 -0.108 0.000 0.620 250 A CB -1.474 17.477 19.000 -0.082 0.000 0.822 250 A HN 0.668 nan 8.150 nan 0.000 0.443 251 T N -2.686 111.892 114.554 0.040 0.000 2.867 251 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 251 T C 1.899 176.788 174.700 0.315 0.000 1.057 251 T CA 1.506 63.689 62.100 0.137 0.000 1.136 251 T CB -0.884 68.052 68.868 0.114 0.000 0.874 251 T HN 0.430 nan 8.240 nan 0.000 0.466 252 G N 1.770 110.735 108.800 0.275 0.000 2.459 252 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 252 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 252 G C 1.584 176.481 174.900 -0.006 0.000 1.183 252 G CA 0.863 46.003 45.100 0.067 0.000 0.776 252 G HN 0.649 nan 8.290 nan 0.000 0.552 253 N N -0.035 118.653 118.700 -0.020 0.000 2.223 253 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 253 N C 2.183 177.704 175.510 0.019 0.000 1.016 253 N CA 0.372 53.411 53.050 -0.018 0.000 0.863 253 N CB -0.124 38.331 38.487 -0.052 0.000 0.983 253 N HN 0.257 nan 8.380 nan 0.000 0.429 254 L N 0.123 121.373 121.223 0.045 0.000 2.109 254 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 254 L C 2.605 179.523 176.870 0.081 0.000 1.086 254 L CA 0.892 55.765 54.840 0.055 0.000 0.760 254 L CB -0.722 41.368 42.059 0.051 0.000 0.910 254 L HN 0.238 nan 8.230 nan 0.000 0.437 255 G N 0.282 109.174 108.800 0.153 0.000 2.459 255 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 255 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 255 G C 1.354 176.240 174.900 -0.022 0.000 1.183 255 G CA 0.845 46.030 45.100 0.142 0.000 0.776 255 G HN 0.335 nan 8.290 nan 0.000 0.552 256 N N 0.126 118.787 118.700 -0.065 0.000 2.396 256 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 256 N C 2.124 177.698 175.510 0.108 0.000 1.028 256 N CA 1.268 54.308 53.050 -0.017 0.000 0.893 256 N CB -0.201 38.341 38.487 0.092 0.000 0.967 256 N HN 0.257 nan 8.380 nan 0.000 0.440 257 T N 0.297 114.891 114.554 0.065 0.000 2.939 257 T HA 0.228 4.578 4.350 -0.000 0.000 0.254 257 T C 1.893 176.628 174.700 0.059 0.000 1.041 257 T CA 0.484 62.624 62.100 0.065 0.000 1.142 257 T CB 0.378 69.271 68.868 0.043 0.000 0.874 257 T HN 0.080 nan 8.240 nan 0.000 0.452 258 L N 0.060 121.313 121.223 0.050 0.000 2.803 258 L HA 0.371 4.711 4.340 -0.000 0.000 0.246 258 L C 0.355 177.250 176.870 0.042 0.000 1.100 258 L CA -0.150 54.715 54.840 0.041 0.000 0.919 258 L CB 0.053 42.130 42.059 0.031 0.000 1.285 258 L HN 0.164 nan 8.230 nan 0.000 0.522 259 N N 1.071 119.797 118.700 0.044 0.000 2.688 259 N HA -0.117 4.623 4.740 -0.000 0.000 0.258 259 N C -2.349 173.183 175.510 0.038 0.000 1.016 259 N CA 0.121 53.194 53.050 0.039 0.000 0.747 259 N CB -0.432 38.078 38.487 0.039 0.000 0.895 259 N HN 0.179 nan 8.380 nan 0.000 0.543 260 P HA 0.174 nan 4.420 nan 0.000 0.276 260 P C 0.351 177.660 177.300 0.014 0.000 1.261 260 P CA -0.287 62.825 63.100 0.020 0.000 0.800 260 P CB 0.720 32.427 31.700 0.012 0.000 1.066 261 D N -1.000 119.405 120.400 0.008 0.000 2.149 261 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 261 D C 0.423 176.715 176.300 -0.014 0.000 0.990 261 D CA 1.678 55.681 54.000 0.004 0.000 0.839 261 D CB 0.252 41.056 40.800 0.006 0.000 0.948 261 D HN 0.233 nan 8.370 nan 0.000 0.460 262 S N -0.575 115.111 115.700 -0.022 0.000 2.546 262 S HA 0.357 4.827 4.470 -0.000 0.000 0.272 262 S C -1.087 173.479 174.600 -0.057 0.000 1.140 262 S CA -0.700 57.472 58.200 -0.046 0.000 0.920 262 S CB 1.970 65.161 63.200 -0.014 0.000 1.083 262 S HN -0.184 nan 8.310 nan 0.000 0.476 263 V N 4.780 124.619 119.914 -0.125 0.000 2.347 263 V HA 0.503 4.623 4.120 -0.000 0.000 0.280 263 V C -0.383 175.655 176.094 -0.093 0.000 1.021 263 V CA -0.549 61.680 62.300 -0.118 0.000 0.847 263 V CB 1.440 33.138 31.823 -0.209 0.000 0.990 263 V HN 0.683 nan 8.190 nan 0.000 0.444 264 V N 6.843 126.749 119.914 -0.013 0.000 2.398 264 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 264 V C -0.123 175.927 176.094 -0.073 0.000 1.026 264 V CA -0.433 61.892 62.300 0.041 0.000 0.868 264 V CB 1.684 33.651 31.823 0.240 0.000 0.982 264 V HN 0.677 nan 8.190 nan 0.000 0.443 265 I N 4.341 124.854 120.570 -0.095 0.000 2.355 265 I HA 0.697 4.866 4.170 -0.000 0.000 0.288 265 I C 0.800 176.834 176.117 -0.138 0.000 0.999 265 I CA 0.182 61.365 61.300 -0.196 0.000 1.163 265 I CB 1.489 39.410 38.000 -0.133 0.000 1.316 265 I HN 0.755 nan 8.210 nan 0.000 0.454 266 G N 3.242 111.879 108.800 -0.272 0.000 3.209 266 G HA2 0.830 4.790 3.960 -0.000 0.000 0.236 266 G HA3 0.830 4.790 3.960 -0.000 0.000 0.236 266 G C -0.272 174.576 174.900 -0.087 0.000 1.329 266 G CA -0.618 44.456 45.100 -0.043 0.000 1.015 266 G HN 0.978 nan 8.290 nan 0.000 0.571 267 G N -2.445 106.366 108.800 0.018 0.000 2.730 267 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 267 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 267 G C 1.057 175.937 174.900 -0.032 0.000 1.343 267 G CA 0.226 45.320 45.100 -0.009 0.000 0.826 267 G HN 1.777 nan 8.290 nan 0.000 0.582 268 G N -1.147 107.633 108.800 -0.033 0.000 2.448 268 G HA2 0.108 4.067 3.960 -0.000 0.000 0.219 268 G HA3 0.108 4.067 3.960 -0.000 0.000 0.219 268 G C 1.845 176.690 174.900 -0.091 0.000 1.127 268 G CA 2.152 47.223 45.100 -0.049 0.000 0.766 268 G HN 1.466 nan 8.290 nan 0.000 0.552 269 V N 1.692 121.545 119.914 -0.102 0.000 2.759 269 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 269 V C 2.911 178.854 176.094 -0.252 0.000 1.080 269 V CA 1.915 64.111 62.300 -0.174 0.000 1.101 269 V CB -0.242 31.519 31.823 -0.103 0.000 0.698 269 V HN 0.579 nan 8.190 nan 0.000 0.477 270 S N 0.700 116.304 115.700 -0.159 0.000 2.607 270 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 270 S C 1.920 176.446 174.600 -0.123 0.000 0.969 270 S CA 0.678 58.796 58.200 -0.137 0.000 0.927 270 S CB -0.103 63.046 63.200 -0.084 0.000 0.772 270 S HN 0.519 nan 8.310 nan 0.000 0.533 271 A N 1.749 124.484 122.820 -0.141 0.000 1.978 271 A HA 0.160 4.480 4.320 -0.000 0.000 0.220 271 A C 2.465 179.975 177.584 -0.124 0.000 1.170 271 A CA 1.556 53.525 52.037 -0.113 0.000 0.636 271 A CB -1.385 17.549 19.000 -0.109 0.000 0.810 271 A HN 0.988 nan 8.150 nan 0.000 0.448 272 A N -1.253 121.438 122.820 -0.216 0.000 2.125 272 A HA 0.339 4.659 4.320 -0.000 0.000 0.219 272 A C 2.075 179.659 177.584 -0.000 0.000 1.156 272 A CA 1.625 53.573 52.037 -0.149 0.000 0.671 272 A CB -1.325 17.469 19.000 -0.343 0.000 0.794 272 A HN 2.015 nan 8.150 nan 0.000 0.459 273 G N -0.478 108.307 108.800 -0.025 0.000 2.596 273 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.295 273 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.295 273 G C 0.720 175.659 174.900 0.064 0.000 1.240 273 G CA 0.921 46.031 45.100 0.016 0.000 0.985 273 G HN 0.565 nan 8.290 nan 0.000 0.555 274 E N -0.039 120.206 120.200 0.076 0.000 2.273 274 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 274 E C 2.151 178.823 176.600 0.119 0.000 1.002 274 E CA 2.179 58.625 56.400 0.078 0.000 0.828 274 E CB -0.343 29.398 29.700 0.068 0.000 0.747 274 E HN 0.523 nan 8.360 nan 0.000 0.491 275 F N -0.263 119.712 119.950 0.043 0.000 2.134 275 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 275 F C 1.930 177.809 175.800 0.131 0.000 1.097 275 F CA 1.502 59.555 58.000 0.088 0.000 1.264 275 F CB -0.149 38.922 39.000 0.119 0.000 1.001 275 F HN 0.221 nan 8.300 nan 0.000 0.479 276 L N 0.379 121.711 121.223 0.182 0.000 2.049 276 L HA -0.034 4.306 4.340 -0.000 0.000 0.203 276 L C 2.609 179.507 176.870 0.046 0.000 1.074 276 L CA 1.470 56.391 54.840 0.135 0.000 0.749 276 L CB -0.887 41.238 42.059 0.110 0.000 0.907 276 L HN 0.010 nan 8.230 nan 0.000 0.439 277 R N -0.249 120.267 120.500 0.026 0.000 2.119 277 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 277 R C 2.339 178.637 176.300 -0.004 0.000 1.146 277 R CA 2.070 58.172 56.100 0.003 0.000 0.962 277 R CB -0.438 29.859 30.300 -0.005 0.000 0.863 277 R HN 0.720 nan 8.270 nan 0.000 0.442 278 S N -0.427 115.263 115.700 -0.017 0.000 2.436 278 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 278 S C 1.910 176.485 174.600 -0.041 0.000 1.014 278 S CA 0.430 58.612 58.200 -0.031 0.000 0.950 278 S CB -0.136 63.039 63.200 -0.042 0.000 0.784 278 S HN 0.348 nan 8.310 nan 0.000 0.504 279 R N 0.571 121.041 120.500 -0.051 0.000 2.073 279 R HA 0.086 4.426 4.340 -0.000 0.000 0.229 279 R C 2.254 178.624 176.300 0.116 0.000 1.120 279 R CA 1.367 57.456 56.100 -0.018 0.000 0.967 279 R CB -0.613 29.657 30.300 -0.052 0.000 0.862 279 R HN 0.336 nan 8.270 nan 0.000 0.436 280 V N 1.148 121.138 119.914 0.128 0.000 2.427 280 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 280 V C 2.283 178.490 176.094 0.188 0.000 1.051 280 V CA 1.787 64.198 62.300 0.186 0.000 1.048 280 V CB -0.445 31.441 31.823 0.105 0.000 0.666 280 V HN 0.397 nan 8.190 nan 0.000 0.456 281 E N 0.732 120.990 120.200 0.098 0.000 2.085 281 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 281 E C 2.338 179.019 176.600 0.136 0.000 0.994 281 E CA 1.725 58.191 56.400 0.109 0.000 0.801 281 E CB -0.165 29.554 29.700 0.031 0.000 0.743 281 E HN 0.562 nan 8.360 nan 0.000 0.453 282 K N -0.486 119.929 120.400 0.024 0.000 2.063 282 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 282 K C 1.870 178.376 176.600 -0.158 0.000 1.048 282 K CA 1.541 57.761 56.287 -0.111 0.000 0.928 282 K CB -0.191 32.162 32.500 -0.245 0.000 0.713 282 K HN 0.217 nan 8.250 nan 0.000 0.442 283 Y N -0.295 120.030 120.300 0.041 0.000 2.286 283 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 283 Y C 2.053 178.017 175.900 0.106 0.000 1.124 283 Y CA 1.002 59.112 58.100 0.016 0.000 1.178 283 Y CB -0.512 38.056 38.460 0.179 0.000 1.010 283 Y HN 0.095 nan 8.280 nan 0.000 0.536 284 F N 1.282 121.352 119.950 0.200 0.000 2.091 284 F HA -0.330 4.197 4.527 -0.000 0.000 0.299 284 F C 2.148 177.973 175.800 0.041 0.000 1.103 284 F CA 1.994 60.073 58.000 0.131 0.000 1.228 284 F CB -0.477 38.560 39.000 0.061 0.000 0.984 284 F HN 0.062 nan 8.300 nan 0.000 0.477 285 Q N -0.178 119.635 119.800 0.022 0.000 2.170 285 Q HA -0.248 4.091 4.340 -0.000 0.000 0.203 285 Q C 2.161 178.033 176.000 -0.215 0.000 0.976 285 Q CA 1.772 57.501 55.803 -0.123 0.000 0.858 285 Q CB -0.471 28.255 28.738 -0.021 0.000 0.907 285 Q HN 0.736 nan 8.270 nan 0.000 0.433 286 E N 0.058 120.100 120.200 -0.263 0.000 2.285 286 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 286 E C 0.817 177.159 176.600 -0.429 0.000 0.997 286 E CA 0.591 56.762 56.400 -0.382 0.000 0.845 286 E CB 0.030 29.434 29.700 -0.494 0.000 0.782 286 E HN 0.304 nan 8.360 nan 0.000 0.491 287 F N 1.946 121.813 119.950 -0.138 0.000 2.732 287 F HA 0.172 4.699 4.527 -0.000 0.000 0.303 287 F C 0.650 176.300 175.800 -0.251 0.000 1.110 287 F CA 0.301 58.206 58.000 -0.159 0.000 1.355 287 F CB 0.436 39.348 39.000 -0.147 0.000 1.081 287 F HN -0.062 nan 8.300 nan 0.000 0.565 288 T N -1.971 112.432 114.554 -0.252 0.000 2.940 288 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 288 T C -0.309 174.265 174.700 -0.209 0.000 1.033 288 T CA -0.823 61.043 62.100 -0.390 0.000 1.033 288 T CB 1.635 70.010 68.868 -0.823 0.000 1.079 288 T HN 0.040 nan 8.240 nan 0.000 0.496 289 F N -0.236 119.646 119.950 -0.112 0.000 2.370 289 F HA 0.584 5.111 4.527 -0.000 0.000 0.324 289 F C -2.094 173.666 175.800 -0.066 0.000 1.116 289 F CA -2.921 55.036 58.000 -0.071 0.000 1.123 289 F CB -0.422 38.554 39.000 -0.041 0.000 1.238 289 F HN 0.289 nan 8.300 nan 0.000 0.536 290 P HA -0.145 nan 4.420 nan 0.000 0.217 290 P C 1.003 178.331 177.300 0.048 0.000 1.150 290 P CA 1.815 64.950 63.100 0.057 0.000 0.832 290 P CB 0.045 31.794 31.700 0.081 0.000 0.787 291 Q N -0.967 118.931 119.800 0.164 0.000 2.167 291 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 291 Q C 2.081 178.074 176.000 -0.011 0.000 0.970 291 Q CA 1.152 57.031 55.803 0.126 0.000 0.855 291 Q CB -1.232 27.656 28.738 0.250 0.000 0.911 291 Q HN 0.113 nan 8.270 nan 0.000 0.438 292 V N 0.443 120.195 119.914 -0.270 0.000 2.283 292 V HA -0.216 3.904 4.120 -0.000 0.000 0.243 292 V C 2.305 178.314 176.094 -0.142 0.000 1.039 292 V CA 1.797 63.890 62.300 -0.345 0.000 1.016 292 V CB -0.517 30.843 31.823 -0.771 0.000 0.650 292 V HN 0.331 nan 8.190 nan 0.000 0.449 293 R N 0.585 120.956 120.500 -0.214 0.000 2.133 293 R HA -0.247 4.093 4.340 -0.000 0.000 0.247 293 R C 1.738 178.076 176.300 0.063 0.000 1.151 293 R CA 2.497 58.556 56.100 -0.069 0.000 0.971 293 R CB -0.424 29.792 30.300 -0.139 0.000 0.866 293 R HN 0.687 nan 8.270 nan 0.000 0.447 294 N N -0.998 117.717 118.700 0.025 0.000 2.412 294 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 294 N C 1.063 176.599 175.510 0.043 0.000 1.101 294 N CA 0.662 53.735 53.050 0.038 0.000 0.881 294 N CB 0.480 38.985 38.487 0.029 0.000 0.969 294 N HN 0.305 nan 8.380 nan 0.000 0.459 295 S N -1.191 114.539 115.700 0.050 0.000 2.931 295 S HA 0.071 4.541 4.470 -0.000 0.000 0.251 295 S C 0.755 175.383 174.600 0.048 0.000 1.078 295 S CA -0.263 57.962 58.200 0.042 0.000 0.835 295 S CB -0.021 63.200 63.200 0.035 0.000 0.798 295 S HN -0.138 nan 8.310 nan 0.000 0.495 296 T N 4.366 118.970 114.554 0.084 0.000 2.799 296 T HA 0.340 4.689 4.350 -0.000 0.000 0.296 296 T C -0.541 174.153 174.700 -0.010 0.000 0.947 296 T CA -0.034 62.108 62.100 0.071 0.000 1.141 296 T CB 0.389 69.373 68.868 0.192 0.000 0.891 296 T HN 0.141 nan 8.240 nan 0.000 0.533 297 K N 3.433 123.776 120.400 -0.096 0.000 2.183 297 K HA 0.388 4.708 4.320 -0.000 0.000 0.274 297 K C -0.122 176.313 176.600 -0.275 0.000 1.009 297 K CA -0.848 55.352 56.287 -0.145 0.000 0.888 297 K CB 1.365 33.821 32.500 -0.073 0.000 1.078 297 K HN 0.408 nan 8.250 nan 0.000 0.459 298 I N 3.611 123.977 120.570 -0.341 0.000 2.337 298 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 298 I C 0.470 176.494 176.117 -0.155 0.000 1.046 298 I CA -0.167 60.942 61.300 -0.318 0.000 1.324 298 I CB -0.065 37.738 38.000 -0.328 0.000 1.409 298 I HN 0.333 nan 8.210 nan 0.000 0.494 299 K N 5.947 126.278 120.400 -0.113 0.000 2.443 299 K HA 0.668 4.987 4.320 -0.000 0.000 0.251 299 K C -0.907 175.672 176.600 -0.035 0.000 0.972 299 K CA -0.989 55.264 56.287 -0.056 0.000 0.833 299 K CB 2.545 35.024 32.500 -0.035 0.000 1.317 299 K HN 0.289 nan 8.250 nan 0.000 0.441 300 L N 1.796 123.010 121.223 -0.014 0.000 2.395 300 L HA 0.324 4.663 4.340 -0.000 0.000 0.269 300 L C 0.453 177.345 176.870 0.036 0.000 1.133 300 L CA -0.562 54.279 54.840 0.001 0.000 0.812 300 L CB 1.167 43.226 42.059 0.000 0.000 1.125 300 L HN 0.769 nan 8.230 nan 0.000 0.452 301 A N 2.370 125.235 122.820 0.076 0.000 2.561 301 A HA 0.020 4.340 4.320 -0.000 0.000 0.234 301 A C 0.757 178.380 177.584 0.065 0.000 1.055 301 A CA 0.240 52.358 52.037 0.133 0.000 0.756 301 A CB 0.110 19.253 19.000 0.238 0.000 0.986 301 A HN 0.936 nan 8.150 nan 0.000 0.505 302 E N 1.012 121.238 120.200 0.044 0.000 2.434 302 E HA 0.154 4.504 4.350 -0.000 0.000 0.207 302 E C 0.983 177.583 176.600 0.000 0.000 0.929 302 E CA 0.095 56.503 56.400 0.015 0.000 1.001 302 E CB 0.142 29.844 29.700 0.005 0.000 1.016 302 E HN 0.726 nan 8.360 nan 0.000 0.502 303 L N -0.035 121.184 121.223 -0.007 0.000 2.607 303 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 303 L C 1.364 178.225 176.870 -0.016 0.000 1.123 303 L CA 0.081 54.906 54.840 -0.024 0.000 0.890 303 L CB -0.334 41.694 42.059 -0.051 0.000 1.103 303 L HN 0.170 nan 8.230 nan 0.000 0.468 304 G N 1.469 110.272 108.800 0.005 0.000 2.627 304 G HA2 -0.465 3.494 3.960 -0.000 0.000 0.312 304 G HA3 -0.465 3.494 3.960 -0.000 0.000 0.312 304 G C 0.534 175.435 174.900 0.003 0.000 1.299 304 G CA 0.888 45.995 45.100 0.011 0.000 0.989 304 G HN 0.423 nan 8.290 nan 0.000 0.547 305 N N 0.831 119.529 118.700 -0.004 0.000 2.521 305 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 305 N C 1.881 177.372 175.510 -0.031 0.000 1.146 305 N CA 1.094 54.136 53.050 -0.013 0.000 0.893 305 N CB 0.020 38.500 38.487 -0.011 0.000 0.975 305 N HN 0.611 nan 8.380 nan 0.000 0.451 306 E N -0.238 119.942 120.200 -0.034 0.000 2.371 306 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 306 E C 1.816 178.378 176.600 -0.062 0.000 1.012 306 E CA 0.373 56.745 56.400 -0.046 0.000 0.860 306 E CB 0.077 29.753 29.700 -0.039 0.000 0.811 306 E HN 0.391 nan 8.360 nan 0.000 0.502 307 A N 1.039 123.813 122.820 -0.076 0.000 1.917 307 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 307 A C 2.350 179.866 177.584 -0.114 0.000 1.182 307 A CA 1.925 53.891 52.037 -0.120 0.000 0.633 307 A CB -1.418 17.456 19.000 -0.209 0.000 0.819 307 A HN 0.458 nan 8.150 nan 0.000 0.448 308 G N -0.999 107.741 108.800 -0.100 0.000 2.459 308 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 308 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 308 G C 1.635 176.489 174.900 -0.076 0.000 1.183 308 G CA 1.260 46.307 45.100 -0.088 0.000 0.776 308 G HN 0.468 nan 8.290 nan 0.000 0.552 309 V N 0.755 120.622 119.914 -0.079 0.000 2.358 309 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 309 V C 2.816 178.893 176.094 -0.028 0.000 1.047 309 V CA 1.642 63.894 62.300 -0.081 0.000 1.035 309 V CB -0.228 31.529 31.823 -0.109 0.000 0.658 309 V HN 0.445 nan 8.190 nan 0.000 0.452 310 I N 0.300 120.862 120.570 -0.013 0.000 2.252 310 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 310 I C 2.531 178.731 176.117 0.138 0.000 1.102 310 I CA 1.538 62.867 61.300 0.048 0.000 1.385 310 I CB -0.871 37.130 38.000 0.001 0.000 1.064 310 I HN 0.396 nan 8.210 nan 0.000 0.414 311 G N 0.368 109.204 108.800 0.061 0.000 2.408 311 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.217 311 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.217 311 G C 1.868 176.775 174.900 0.012 0.000 1.150 311 G CA 0.749 45.875 45.100 0.044 0.000 0.776 311 G HN 0.471 nan 8.290 nan 0.000 0.542 312 A N 1.347 124.161 122.820 -0.009 0.000 1.902 312 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 312 A C 2.834 180.421 177.584 0.005 0.000 1.181 312 A CA 2.190 54.210 52.037 -0.029 0.000 0.623 312 A CB -0.862 18.108 19.000 -0.051 0.000 0.818 312 A HN 0.803 nan 8.150 nan 0.000 0.443 313 A N 0.500 123.358 122.820 0.063 0.000 1.917 313 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 313 A C 2.516 180.177 177.584 0.130 0.000 1.182 313 A CA 2.673 54.787 52.037 0.128 0.000 0.633 313 A CB -1.102 18.010 19.000 0.188 0.000 0.819 313 A HN 1.143 nan 8.150 nan 0.000 0.448 314 S N -0.290 115.475 115.700 0.109 0.000 2.423 314 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 314 S C 1.836 176.349 174.600 -0.144 0.000 1.014 314 S CA 1.230 59.374 58.200 -0.094 0.000 0.965 314 S CB -0.669 62.342 63.200 -0.316 0.000 0.785 314 S HN 0.472 nan 8.310 nan 0.000 0.495 315 L N 1.092 122.258 121.223 -0.095 0.000 2.131 315 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 315 L C 3.160 179.950 176.870 -0.133 0.000 1.092 315 L CA 1.164 55.927 54.840 -0.128 0.000 0.759 315 L CB -0.866 41.123 42.059 -0.116 0.000 0.903 315 L HN 0.512 nan 8.230 nan 0.000 0.435 316 A N 0.002 122.817 122.820 -0.008 0.000 2.024 316 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 316 A C 2.167 179.788 177.584 0.062 0.000 1.164 316 A CA 1.230 53.353 52.037 0.143 0.000 0.643 316 A CB -0.648 18.474 19.000 0.203 0.000 0.806 316 A HN 0.413 nan 8.150 nan 0.000 0.451 317 L N 0.130 121.325 121.223 -0.048 0.000 2.353 317 L HA -0.264 4.076 4.340 -0.000 0.000 0.220 317 L C 2.855 179.640 176.870 -0.141 0.000 1.133 317 L CA 1.397 56.195 54.840 -0.070 0.000 0.798 317 L CB -0.576 41.396 42.059 -0.145 0.000 0.922 317 L HN 0.745 nan 8.230 nan 0.000 0.445 318 Q N -0.228 119.391 119.800 -0.302 0.000 2.226 318 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 318 Q C 1.543 177.301 176.000 -0.404 0.000 0.975 318 Q CA 1.604 57.152 55.803 -0.425 0.000 0.866 318 Q CB -0.418 27.942 28.738 -0.631 0.000 0.915 318 Q HN 0.466 nan 8.270 nan 0.000 0.440 319 F N 1.444 121.392 119.950 -0.003 0.000 2.797 319 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 319 F C 1.027 176.840 175.800 0.021 0.000 1.130 319 F CA -0.389 57.619 58.000 0.014 0.000 1.387 319 F CB 0.482 39.501 39.000 0.031 0.000 1.107 319 F HN -0.052 nan 8.300 nan 0.000 0.577 320 S N 1.560 117.330 115.700 0.116 0.000 2.533 320 S HA 0.226 4.696 4.470 -0.000 0.000 0.282 320 S C -0.074 174.564 174.600 0.063 0.000 1.304 320 S CA -0.290 57.961 58.200 0.084 0.000 1.063 320 S CB 0.555 63.781 63.200 0.042 0.000 0.881 320 S HN 0.390 nan 8.310 nan 0.000 0.493 321 K N 0.000 120.438 120.400 0.063 0.000 2.780 321 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 321 K CA 0.000 56.314 56.287 0.045 0.000 0.838 321 K CB 0.000 32.530 32.500 0.051 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543