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 3no1_1_C DATA FIRST_RESID 19 DATA SEQUENCE GLTITRIETI PXVAPLAXXX XXXXXXXXHR ATIVTRVHTD AGIIGEAYTG DATA SEQUENCE DEHETXFDID RIIHEELAPT LIGQDAXAIE RLWDSGYKVT FDILRDRRLG DATA SEQUENCE LVALAAVNTA IWDAVGKALK XPLWKLWGGY RNELPXIAIG GYYGEPLGSI DATA SEQUENCE ADEXHNYQEL GLAGVKFKVG GLSAAEDAAR ITAAREAAGD DFIICIDANQ DATA SEQUENCE GYKPAVAVDL SRRIADLNIR WFEEPVEWHN DKRSXRDVRY QGSVPVCAGQ DATA SEQUENCE TEFSASGCRD LXETGAIDVC NFDSSWSGGP TAWLRTAAIA TSYDVQXGHH DATA SEQUENCE EEPQVSTHLL ASQPHGTIAE CFHPDRDPFW WNXITNRPKL NNGTLTLSDR DATA SEQUENCE PGLGWDLNWD YIDQYRVS 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 19 G C 0.000 174.885 174.900 -0.025 0.000 0.946 19 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 20 L N 1.078 122.285 121.223 -0.027 0.000 2.595 20 L HA 0.532 4.871 4.340 -0.002 0.000 0.259 20 L C 0.063 176.922 176.870 -0.019 0.000 1.033 20 L CA -0.168 54.657 54.840 -0.026 0.000 0.901 20 L CB 1.403 43.438 42.059 -0.039 0.000 1.151 20 L HN 0.578 nan 8.230 nan 0.000 0.453 21 T N 4.850 119.399 114.554 -0.009 0.000 2.870 21 T HA 0.428 4.777 4.350 -0.002 0.000 0.300 21 T C 0.575 175.280 174.700 0.008 0.000 0.989 21 T CA 0.220 62.319 62.100 -0.001 0.000 1.139 21 T CB 0.378 69.247 68.868 0.002 0.000 0.920 21 T HN 0.362 nan 8.240 nan 0.000 0.537 22 I N 3.440 124.016 120.570 0.011 0.000 2.441 22 I HA 0.134 4.303 4.170 -0.002 0.000 0.287 22 I C 1.805 177.944 176.117 0.038 0.000 1.049 22 I CA -0.286 61.029 61.300 0.026 0.000 1.381 22 I CB 1.457 39.470 38.000 0.021 0.000 1.409 22 I HN 0.842 nan 8.210 nan 0.000 0.523 23 T N 3.238 117.829 114.554 0.062 0.000 3.045 23 T HA 0.197 4.546 4.350 -0.002 0.000 0.239 23 T C 0.602 175.340 174.700 0.062 0.000 1.008 23 T CA -0.134 61.999 62.100 0.055 0.000 1.143 23 T CB 0.309 69.208 68.868 0.053 0.000 0.894 23 T HN 0.713 nan 8.240 nan 0.000 0.451 24 R N -0.190 120.375 120.500 0.108 0.000 2.690 24 R HA 0.587 4.926 4.340 -0.002 0.000 0.269 24 R C -2.067 174.348 176.300 0.191 0.000 1.037 24 R CA -1.039 55.131 56.100 0.116 0.000 0.877 24 R CB 0.853 31.188 30.300 0.059 0.000 1.255 24 R HN 0.055 nan 8.270 nan 0.000 0.467 25 I N 1.454 122.127 120.570 0.171 0.000 2.362 25 I HA 0.360 4.528 4.170 -0.002 0.000 0.289 25 I C -0.139 176.136 176.117 0.265 0.000 0.994 25 I CA -0.394 61.006 61.300 0.165 0.000 1.158 25 I CB 1.363 39.386 38.000 0.038 0.000 1.315 25 I HN 0.753 nan 8.210 nan 0.000 0.451 26 E N 5.309 125.682 120.200 0.288 0.000 2.199 26 E HA 0.637 4.986 4.350 -0.002 0.000 0.269 26 E C -1.128 175.635 176.600 0.271 0.000 0.899 26 E CA -0.433 56.163 56.400 0.326 0.000 0.772 26 E CB 1.945 31.861 29.700 0.360 0.000 1.155 26 E HN 0.685 nan 8.360 nan 0.000 0.408 27 T N 1.492 116.241 114.554 0.326 0.000 2.893 27 T HA 0.613 4.962 4.350 -0.002 0.000 0.291 27 T C -0.111 174.724 174.700 0.224 0.000 1.028 27 T CA -0.821 61.431 62.100 0.253 0.000 0.995 27 T CB 0.892 69.925 68.868 0.274 0.000 1.051 27 T HN 0.411 nan 8.240 nan 0.000 0.470 28 I N 3.537 124.208 120.570 0.167 0.000 2.521 28 I HA 0.326 4.495 4.170 -0.002 0.000 0.277 28 I C -2.334 173.831 176.117 0.079 0.000 1.054 28 I CA -2.336 59.049 61.300 0.142 0.000 1.117 28 I CB 2.149 40.243 38.000 0.158 0.000 1.217 28 I HN 0.469 nan 8.210 nan 0.000 0.469 32 A N 5.913 128.619 122.820 -0.190 0.000 2.374 32 A HA 1.107 5.426 4.320 -0.002 0.000 0.317 32 A C -2.954 174.497 177.584 -0.221 0.000 1.094 32 A CA -1.988 49.732 52.037 -0.528 0.000 0.765 32 A CB 2.226 20.800 19.000 -0.710 0.000 1.268 32 A HN 0.811 nan 8.150 nan 0.000 0.438 33 P HA 0.383 nan 4.420 nan 0.000 0.284 33 P C -0.770 176.437 177.300 -0.155 0.000 1.253 33 P CA -0.142 62.986 63.100 0.046 0.000 0.800 33 P CB 0.892 32.643 31.700 0.086 0.000 0.961 34 L N 1.930 123.032 121.223 -0.202 0.000 2.395 34 L HA 0.450 4.789 4.340 -0.002 0.000 0.269 34 L C 1.264 178.054 176.870 -0.134 0.000 1.133 34 L CA -0.627 54.103 54.840 -0.183 0.000 0.812 34 L CB 0.706 42.644 42.059 -0.201 0.000 1.125 34 L HN 0.449 nan 8.230 nan 0.000 0.452 48 R N 1.238 121.671 120.500 -0.112 0.000 2.686 48 R HA 0.836 5.175 4.340 -0.002 0.000 0.286 48 R C -1.466 174.771 176.300 -0.106 0.000 0.969 48 R CA -0.569 55.426 56.100 -0.174 0.000 0.898 48 R CB 1.778 31.865 30.300 -0.354 0.000 1.183 48 R HN 0.684 nan 8.270 nan 0.000 0.456 49 A N 1.850 124.682 122.820 0.021 0.000 2.423 49 A HA 0.812 5.131 4.320 -0.002 0.000 0.304 49 A C -0.940 176.754 177.584 0.183 0.000 1.104 49 A CA -0.565 51.508 52.037 0.060 0.000 0.757 49 A CB 2.258 21.070 19.000 -0.314 0.000 1.313 49 A HN 0.698 nan 8.150 nan 0.000 0.423 50 T N -0.297 114.246 114.554 -0.019 0.000 2.749 50 T HA 0.567 4.916 4.350 -0.002 0.000 0.310 50 T C -1.896 172.718 174.700 -0.143 0.000 1.496 50 T CA -0.327 61.699 62.100 -0.123 0.000 1.006 50 T CB 0.700 69.352 68.868 -0.361 0.000 1.457 50 T HN 0.606 nan 8.240 nan 0.000 0.497 51 I N 2.421 122.951 120.570 -0.067 0.000 2.447 51 I HA 0.466 4.635 4.170 -0.002 0.000 0.287 51 I C -0.428 175.703 176.117 0.024 0.000 1.023 51 I CA -1.066 60.218 61.300 -0.027 0.000 1.083 51 I CB 2.127 40.128 38.000 0.002 0.000 1.245 51 I HN 0.311 nan 8.210 nan 0.000 0.434 52 V N 5.305 125.234 119.914 0.026 0.000 2.432 52 V HA 0.279 4.398 4.120 -0.002 0.000 0.271 52 V C 0.301 176.460 176.094 0.108 0.000 1.046 52 V CA -0.034 62.312 62.300 0.076 0.000 0.945 52 V CB 1.130 32.978 31.823 0.042 0.000 0.992 52 V HN 0.718 nan 8.190 nan 0.000 0.471 53 T N 6.682 121.301 114.554 0.108 0.000 2.797 53 T HA 0.604 4.953 4.350 -0.002 0.000 0.279 53 T C -0.253 174.507 174.700 0.099 0.000 0.991 53 T CA -0.649 61.509 62.100 0.097 0.000 0.979 53 T CB 0.972 69.880 68.868 0.067 0.000 0.943 53 T HN 0.626 nan 8.240 nan 0.000 0.444 54 R N 1.749 122.306 120.500 0.095 0.000 2.561 54 R HA 0.651 4.989 4.340 -0.002 0.000 0.297 54 R C -1.412 174.872 176.300 -0.027 0.000 0.969 54 R CA -0.883 55.229 56.100 0.020 0.000 0.879 54 R CB 2.115 32.424 30.300 0.016 0.000 1.178 54 R HN 0.342 nan 8.270 nan 0.000 0.445 55 V N 4.142 124.006 119.914 -0.083 0.000 2.334 55 V HA 0.230 4.349 4.120 -0.002 0.000 0.281 55 V C 0.046 176.073 176.094 -0.111 0.000 1.016 55 V CA -0.766 61.513 62.300 -0.034 0.000 0.832 55 V CB 0.920 32.742 31.823 -0.002 0.000 0.999 55 V HN 0.676 nan 8.190 nan 0.000 0.439 56 H N 3.073 122.167 119.070 0.040 0.000 2.525 56 H HA 0.523 5.078 4.556 -0.002 0.000 0.339 56 H C 0.372 175.710 175.328 0.016 0.000 1.109 56 H CA -0.000 56.065 56.048 0.028 0.000 1.352 56 H CB 2.051 31.830 29.762 0.028 0.000 1.461 56 H HN 0.715 nan 8.280 nan 0.000 0.533 57 T N -1.182 113.437 114.554 0.108 0.000 2.916 57 T HA 0.105 4.453 4.350 -0.002 0.000 0.292 57 T C 0.655 175.386 174.700 0.051 0.000 1.064 57 T CA -0.932 61.203 62.100 0.058 0.000 1.011 57 T CB 1.589 70.469 68.868 0.020 0.000 1.152 57 T HN 0.259 nan 8.240 nan 0.000 0.510 58 D N 0.807 121.225 120.400 0.030 0.000 2.221 58 D HA 0.012 4.651 4.640 -0.002 0.000 0.204 58 D C 2.109 178.419 176.300 0.017 0.000 0.982 58 D CA 1.571 55.584 54.000 0.021 0.000 0.857 58 D CB -0.473 40.333 40.800 0.011 0.000 0.934 58 D HN 0.758 nan 8.370 nan 0.000 0.475 59 A N -0.659 122.169 122.820 0.013 0.000 2.167 59 A HA 0.357 4.676 4.320 -0.002 0.000 0.214 59 A C 1.963 179.554 177.584 0.013 0.000 1.151 59 A CA 1.456 53.497 52.037 0.008 0.000 0.735 59 A CB -0.140 18.860 19.000 -0.001 0.000 0.802 59 A HN 0.287 nan 8.150 nan 0.000 0.467 60 G N -1.223 107.593 108.800 0.027 0.000 2.213 60 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.236 60 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.236 60 G C 0.228 175.147 174.900 0.030 0.000 0.991 60 G CA 0.061 45.182 45.100 0.035 0.000 0.629 60 G HN 0.433 nan 8.290 nan 0.000 0.517 61 I N 1.844 122.422 120.570 0.014 0.000 2.588 61 I HA 0.313 4.482 4.170 -0.002 0.000 0.283 61 I C 0.607 176.714 176.117 -0.016 0.000 1.119 61 I CA 0.196 61.494 61.300 -0.002 0.000 1.419 61 I CB 0.721 38.713 38.000 -0.015 0.000 1.394 61 I HN 0.036 nan 8.210 nan 0.000 0.562 62 I N 5.715 126.263 120.570 -0.036 0.000 2.382 62 I HA 0.293 4.461 4.170 -0.002 0.000 0.285 62 I C 0.630 176.707 176.117 -0.066 0.000 1.007 62 I CA -0.461 60.772 61.300 -0.111 0.000 1.142 62 I CB 1.447 39.346 38.000 -0.170 0.000 1.289 62 I HN 0.596 nan 8.210 nan 0.000 0.453 63 G N 5.743 114.504 108.800 -0.065 0.000 2.364 63 G HA2 0.482 4.440 3.960 -0.002 0.000 0.267 63 G HA3 0.482 4.440 3.960 -0.002 0.000 0.267 63 G C -0.415 174.487 174.900 0.004 0.000 1.233 63 G CA -0.127 44.962 45.100 -0.018 0.000 0.885 63 G HN 0.785 nan 8.290 nan 0.000 0.490 64 E N 0.738 120.968 120.200 0.051 0.000 2.390 64 E HA 0.774 5.123 4.350 -0.002 0.000 0.277 64 E C -0.828 175.841 176.600 0.114 0.000 0.939 64 E CA -1.245 55.211 56.400 0.094 0.000 0.769 64 E CB 2.205 31.995 29.700 0.150 0.000 1.251 64 E HN 0.962 nan 8.360 nan 0.000 0.450 65 A N 0.898 123.790 122.820 0.118 0.000 2.567 65 A HA 0.535 4.854 4.320 -0.002 0.000 0.291 65 A C -2.162 175.482 177.584 0.101 0.000 1.048 65 A CA -0.953 51.140 52.037 0.093 0.000 0.661 65 A CB 0.783 19.817 19.000 0.056 0.000 1.288 65 A HN 0.807 nan 8.150 nan 0.000 0.424 66 Y N -0.492 119.809 120.300 0.003 0.000 2.409 66 Y HA 0.857 5.406 4.550 -0.002 0.000 0.343 66 Y C 0.079 175.957 175.900 -0.036 0.000 0.973 66 Y CA -0.240 57.822 58.100 -0.064 0.000 1.064 66 Y CB 1.758 40.108 38.460 -0.182 0.000 1.207 66 Y HN 1.126 nan 8.280 nan 0.000 0.452 67 T N 0.013 114.601 114.554 0.056 0.000 2.883 67 T HA 0.830 5.179 4.350 -0.002 0.000 0.296 67 T C 0.250 174.987 174.700 0.062 0.000 1.117 67 T CA -0.399 61.711 62.100 0.017 0.000 1.006 67 T CB 1.162 70.049 68.868 0.030 0.000 1.191 67 T HN 2.116 nan 8.240 nan 0.000 0.508 68 G N 0.929 109.758 108.800 0.049 0.000 2.804 68 G HA2 0.020 3.979 3.960 -0.002 0.000 0.230 68 G HA3 0.020 3.979 3.960 -0.002 0.000 0.230 68 G C -0.246 174.687 174.900 0.055 0.000 1.386 68 G CA 0.586 45.709 45.100 0.038 0.000 0.875 68 G HN 1.365 nan 8.290 nan 0.000 0.557 69 D N -0.861 119.556 120.400 0.028 0.000 2.755 69 D HA 0.157 4.796 4.640 -0.002 0.000 0.293 69 D C 0.183 176.515 176.300 0.053 0.000 1.642 69 D CA 0.080 54.118 54.000 0.063 0.000 0.825 69 D CB -0.043 40.794 40.800 0.062 0.000 1.303 69 D HN 0.414 nan 8.370 nan 0.000 0.434 70 E N 0.331 120.564 120.200 0.055 0.000 2.415 70 E HA 0.052 4.401 4.350 -0.002 0.000 0.263 70 E C 0.418 177.087 176.600 0.115 0.000 0.995 70 E CA 0.362 56.818 56.400 0.093 0.000 0.915 70 E CB 1.063 30.825 29.700 0.105 0.000 0.951 70 E HN 0.551 nan 8.360 nan 0.000 0.449 71 H N 1.722 120.803 119.070 0.018 0.000 2.326 71 H HA 0.048 4.603 4.556 -0.002 0.000 0.272 71 H C 0.869 176.206 175.328 0.016 0.000 0.949 71 H CA -0.093 55.958 56.048 0.005 0.000 1.175 71 H CB 0.791 30.572 29.762 0.031 0.000 1.462 71 H HN 0.260 nan 8.280 nan 0.000 0.514 72 E N 1.019 121.271 120.200 0.087 0.000 2.208 72 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 72 E C 1.159 177.814 176.600 0.091 0.000 0.988 72 E CA 0.951 57.368 56.400 0.028 0.000 0.828 72 E CB -0.118 29.587 29.700 0.010 0.000 0.763 72 E HN 0.489 nan 8.360 nan 0.000 0.478 76 D N 1.223 121.739 120.400 0.193 0.000 2.123 76 D HA 0.027 4.666 4.640 -0.002 0.000 0.200 76 D C 2.293 178.657 176.300 0.107 0.000 0.976 76 D CA 1.459 55.542 54.000 0.138 0.000 0.831 76 D CB 0.094 40.959 40.800 0.108 0.000 0.974 76 D HN 0.247 nan 8.370 nan 0.000 0.469 77 I N 1.056 121.677 120.570 0.085 0.000 2.226 77 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 77 I C 2.113 178.275 176.117 0.075 0.000 1.100 77 I CA 1.018 62.359 61.300 0.068 0.000 1.374 77 I CB -0.041 37.994 38.000 0.059 0.000 1.057 77 I HN -0.137 nan 8.210 nan 0.000 0.413 78 D N 0.714 121.177 120.400 0.104 0.000 2.104 78 D HA -0.244 4.395 4.640 -0.002 0.000 0.194 78 D C 2.312 178.748 176.300 0.226 0.000 0.994 78 D CA 1.328 55.432 54.000 0.173 0.000 0.830 78 D CB -0.047 40.895 40.800 0.236 0.000 0.959 78 D HN 0.075 nan 8.370 nan 0.000 0.452 79 R N -0.170 120.446 120.500 0.194 0.000 2.096 79 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 79 R C 2.440 178.810 176.300 0.117 0.000 1.127 79 R CA 1.081 57.281 56.100 0.166 0.000 0.968 79 R CB -0.261 30.116 30.300 0.128 0.000 0.861 79 R HN 0.277 nan 8.270 nan 0.000 0.440 80 I N 0.426 121.041 120.570 0.076 0.000 2.226 80 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 80 I C 2.209 178.328 176.117 0.004 0.000 1.100 80 I CA 1.243 62.561 61.300 0.030 0.000 1.374 80 I CB -0.209 37.798 38.000 0.013 0.000 1.057 80 I HN 0.225 nan 8.210 nan 0.000 0.413 81 I N 0.054 120.613 120.570 -0.017 0.000 2.163 81 I HA -0.348 3.821 4.170 -0.002 0.000 0.243 81 I C 2.604 178.621 176.117 -0.167 0.000 1.085 81 I CA 1.510 62.739 61.300 -0.117 0.000 1.347 81 I CB -0.646 37.236 38.000 -0.197 0.000 1.044 81 I HN 0.339 nan 8.210 nan 0.000 0.408 82 H N 0.489 119.584 119.070 0.042 0.000 2.415 82 H HA -0.002 4.553 4.556 -0.002 0.000 0.297 82 H C 1.911 177.255 175.328 0.027 0.000 1.048 82 H CA 1.143 57.215 56.048 0.040 0.000 1.365 82 H CB 0.110 29.902 29.762 0.050 0.000 1.421 82 H HN 0.475 nan 8.280 nan 0.000 0.533 83 E N 0.250 120.531 120.200 0.134 0.000 2.250 83 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 83 E C 1.477 178.097 176.600 0.034 0.000 0.986 83 E CA 0.342 56.787 56.400 0.076 0.000 0.849 83 E CB 0.431 30.169 29.700 0.064 0.000 0.797 83 E HN 0.552 nan 8.360 nan 0.000 0.482 84 E N 0.295 120.504 120.200 0.014 0.000 2.256 84 E HA 0.091 4.440 4.350 -0.002 0.000 0.198 84 E C 2.058 178.636 176.600 -0.038 0.000 0.908 84 E CA 0.081 56.469 56.400 -0.019 0.000 0.915 84 E CB 0.376 30.054 29.700 -0.036 0.000 0.890 84 E HN 0.078 nan 8.360 nan 0.000 0.484 85 L N 0.827 122.023 121.223 -0.044 0.000 2.145 85 L HA 0.084 4.423 4.340 -0.002 0.000 0.201 85 L C 2.608 179.458 176.870 -0.035 0.000 1.075 85 L CA 0.715 55.522 54.840 -0.055 0.000 0.773 85 L CB -0.358 41.660 42.059 -0.068 0.000 0.936 85 L HN 0.096 nan 8.230 nan 0.000 0.451 86 A N 0.993 123.797 122.820 -0.026 0.000 1.903 86 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 86 A C -0.105 177.488 177.584 0.014 0.000 1.191 86 A CA 2.141 54.179 52.037 0.002 0.000 0.638 86 A CB -1.945 17.081 19.000 0.043 0.000 0.823 86 A HN 0.269 nan 8.150 nan 0.000 0.451 87 P HA -0.114 nan 4.420 nan 0.000 0.220 87 P C 1.515 178.816 177.300 0.001 0.000 1.148 87 P CA 1.899 65.006 63.100 0.011 0.000 0.803 87 P CB -0.243 31.463 31.700 0.010 0.000 0.782 88 T N -4.556 109.992 114.554 -0.010 0.000 3.088 88 T HA 0.101 4.450 4.350 -0.002 0.000 0.259 88 T C 1.471 176.166 174.700 -0.008 0.000 1.122 88 T CA 0.580 62.671 62.100 -0.014 0.000 1.095 88 T CB -0.719 68.129 68.868 -0.033 0.000 0.930 88 T HN 0.040 nan 8.240 nan 0.000 0.508 89 L N -0.289 120.932 121.223 -0.003 0.000 2.445 89 L HA 0.477 4.816 4.340 -0.002 0.000 0.207 89 L C 0.912 177.788 176.870 0.011 0.000 1.053 89 L CA -0.233 54.609 54.840 0.003 0.000 0.841 89 L CB -0.080 41.980 42.059 0.003 0.000 1.074 89 L HN 0.162 nan 8.230 nan 0.000 0.479 90 I N 1.640 122.220 120.570 0.017 0.000 2.821 90 I HA -0.056 4.113 4.170 -0.002 0.000 0.294 90 I C 1.413 177.539 176.117 0.015 0.000 1.210 90 I CA 1.149 62.463 61.300 0.022 0.000 1.430 90 I CB 0.053 38.070 38.000 0.028 0.000 1.356 90 I HN 0.468 nan 8.210 nan 0.000 0.563 91 G N 3.890 112.699 108.800 0.015 0.000 2.179 91 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.260 91 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 91 G C 0.233 175.136 174.900 0.006 0.000 0.977 91 G CA -0.341 44.765 45.100 0.010 0.000 0.641 91 G HN 0.549 nan 8.290 nan 0.000 0.533 92 Q N 0.416 120.219 119.800 0.005 0.000 2.212 92 Q HA 0.467 4.806 4.340 -0.002 0.000 0.238 92 Q C -0.485 175.511 176.000 -0.007 0.000 0.955 92 Q CA -0.676 55.127 55.803 -0.000 0.000 0.906 92 Q CB 1.056 29.794 28.738 -0.000 0.000 1.215 92 Q HN 0.288 nan 8.270 nan 0.000 0.478 93 D N 0.618 121.011 120.400 -0.012 0.000 2.352 93 D HA 0.325 4.963 4.640 -0.002 0.000 0.245 93 D C -0.354 175.923 176.300 -0.039 0.000 1.224 93 D CA -0.077 53.910 54.000 -0.022 0.000 0.879 93 D CB 0.521 41.309 40.800 -0.021 0.000 1.057 93 D HN 0.528 nan 8.370 nan 0.000 0.491 97 I N 0.025 120.529 120.570 -0.109 0.000 2.208 97 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 97 I C 2.431 178.580 176.117 0.053 0.000 1.097 97 I CA 1.340 62.576 61.300 -0.105 0.000 1.363 97 I CB 0.029 37.844 38.000 -0.309 0.000 1.051 97 I HN 0.536 nan 8.210 nan 0.000 0.413 98 E N 0.537 120.769 120.200 0.054 0.000 2.077 98 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 98 E C 2.174 178.859 176.600 0.142 0.000 0.989 98 E CA 1.163 57.626 56.400 0.104 0.000 0.800 98 E CB -0.345 29.392 29.700 0.062 0.000 0.746 98 E HN 0.425 nan 8.360 nan 0.000 0.452 99 R N 0.518 121.070 120.500 0.085 0.000 2.070 99 R HA -0.076 4.263 4.340 -0.002 0.000 0.233 99 R C 2.605 178.957 176.300 0.087 0.000 1.137 99 R CA 1.102 57.247 56.100 0.075 0.000 0.945 99 R CB -0.238 30.086 30.300 0.040 0.000 0.845 99 R HN 0.120 nan 8.270 nan 0.000 0.430 100 L N -1.268 120.003 121.223 0.080 0.000 2.056 100 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 100 L C 2.311 179.251 176.870 0.116 0.000 1.078 100 L CA 1.316 56.197 54.840 0.070 0.000 0.749 100 L CB -0.661 41.423 42.059 0.041 0.000 0.901 100 L HN 0.391 nan 8.230 nan 0.000 0.433 101 W N 1.740 123.049 121.300 0.014 0.000 2.358 101 W HA -0.262 4.397 4.660 -0.002 0.000 0.303 101 W C 2.301 178.849 176.519 0.048 0.000 1.208 101 W CA 2.050 59.423 57.345 0.047 0.000 1.274 101 W CB -0.131 29.367 29.460 0.064 0.000 1.138 101 W HN 0.232 nan 8.180 nan 0.000 0.515 102 D N -0.587 119.992 120.400 0.300 0.000 2.123 102 D HA -0.245 4.394 4.640 -0.002 0.000 0.196 102 D C 2.349 178.668 176.300 0.031 0.000 0.992 102 D CA 2.529 56.635 54.000 0.177 0.000 0.833 102 D CB -0.321 40.579 40.800 0.166 0.000 0.954 102 D HN 0.180 nan 8.370 nan 0.000 0.455 103 S N -1.236 114.465 115.700 0.003 0.000 2.387 103 S HA 0.006 4.475 4.470 -0.002 0.000 0.226 103 S C 2.293 176.813 174.600 -0.132 0.000 1.026 103 S CA 0.923 59.094 58.200 -0.047 0.000 0.972 103 S CB -0.793 62.393 63.200 -0.023 0.000 0.814 103 S HN 0.288 nan 8.310 nan 0.000 0.477 104 G N -0.155 108.545 108.800 -0.167 0.000 2.448 104 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.218 104 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.218 104 G C 1.186 175.869 174.900 -0.362 0.000 1.135 104 G CA 0.566 45.523 45.100 -0.239 0.000 0.784 104 G HN 0.523 nan 8.290 nan 0.000 0.543 105 Y N 2.656 122.576 120.300 -0.634 0.000 2.298 105 Y HA -0.276 4.272 4.550 -0.002 0.000 0.287 105 Y C 2.768 178.199 175.900 -0.782 0.000 1.164 105 Y CA 1.876 59.529 58.100 -0.743 0.000 1.229 105 Y CB -0.082 37.964 38.460 -0.691 0.000 0.977 105 Y HN 0.424 nan 8.280 nan 0.000 0.538 106 K N -0.208 119.701 120.400 -0.818 0.000 2.281 106 K HA -0.154 4.165 4.320 -0.002 0.000 0.203 106 K C 1.609 177.753 176.600 -0.760 0.000 1.046 106 K CA 1.801 57.389 56.287 -1.165 0.000 0.938 106 K CB -1.118 31.034 32.500 -0.580 0.000 0.737 106 K HN 0.340 nan 8.250 nan 0.000 0.458 107 V N -0.054 119.560 119.914 -0.501 0.000 2.913 107 V HA -0.131 3.988 4.120 -0.002 0.000 0.260 107 V C 2.148 178.070 176.094 -0.287 0.000 1.098 107 V CA 1.682 63.802 62.300 -0.301 0.000 1.121 107 V CB -1.094 30.603 31.823 -0.209 0.000 0.714 107 V HN 0.554 nan 8.190 nan 0.000 0.487 108 T N -4.225 110.059 114.554 -0.450 0.000 3.129 108 T HA 0.150 4.499 4.350 -0.002 0.000 0.251 108 T C 1.340 176.001 174.700 -0.066 0.000 1.117 108 T CA 0.276 62.190 62.100 -0.311 0.000 1.034 108 T CB -0.427 68.158 68.868 -0.472 0.000 0.968 108 T HN 0.357 nan 8.240 nan 0.000 0.526 109 F N 2.031 121.809 119.950 -0.286 0.000 2.512 109 F HA 0.302 4.828 4.527 -0.002 0.000 0.296 109 F C 1.051 176.765 175.800 -0.144 0.000 1.110 109 F CA -1.393 56.486 58.000 -0.203 0.000 1.446 109 F CB -1.150 37.756 39.000 -0.157 0.000 1.092 109 F HN 0.263 nan 8.300 nan 0.000 0.554 110 D N 0.607 121.039 120.400 0.052 0.000 2.570 110 D HA -0.075 4.564 4.640 -0.002 0.000 0.243 110 D C 1.062 177.349 176.300 -0.022 0.000 1.171 110 D CA 0.264 54.267 54.000 0.006 0.000 0.879 110 D CB 0.503 41.291 40.800 -0.020 0.000 1.143 110 D HN -0.009 nan 8.370 nan 0.000 0.511 111 I N 3.719 124.276 120.570 -0.022 0.000 2.761 111 I HA -0.092 4.077 4.170 -0.002 0.000 0.261 111 I C 1.595 177.690 176.117 -0.036 0.000 1.198 111 I CA 0.610 61.886 61.300 -0.040 0.000 1.482 111 I CB -0.042 37.936 38.000 -0.036 0.000 1.100 111 I HN 0.573 nan 8.210 nan 0.000 0.445 112 L N 1.583 122.792 121.223 -0.024 0.000 2.627 112 L HA 0.202 4.541 4.340 -0.002 0.000 0.232 112 L C 0.667 177.527 176.870 -0.018 0.000 1.150 112 L CA -0.055 54.774 54.840 -0.018 0.000 0.917 112 L CB -0.658 41.395 42.059 -0.009 0.000 1.104 112 L HN 0.321 nan 8.230 nan 0.000 0.445 113 R N -2.035 118.449 120.500 -0.028 0.000 2.734 113 R HA 0.289 4.628 4.340 -0.002 0.000 0.271 113 R C -1.201 175.073 176.300 -0.042 0.000 1.021 113 R CA -0.965 55.122 56.100 -0.022 0.000 0.893 113 R CB 0.955 31.249 30.300 -0.010 0.000 1.244 113 R HN -0.235 nan 8.270 nan 0.000 0.464 114 D N 1.124 121.509 120.400 -0.025 0.000 2.520 114 D HA -0.044 4.595 4.640 -0.002 0.000 0.243 114 D C 0.871 177.130 176.300 -0.069 0.000 1.160 114 D CA 0.363 54.343 54.000 -0.034 0.000 0.877 114 D CB 0.944 41.757 40.800 0.021 0.000 1.150 114 D HN 0.613 nan 8.370 nan 0.000 0.494 115 R N 3.250 123.647 120.500 -0.172 0.000 2.159 115 R HA -0.112 4.227 4.340 -0.002 0.000 0.237 115 R C 1.643 177.872 176.300 -0.120 0.000 1.131 115 R CA 0.817 56.776 56.100 -0.234 0.000 0.982 115 R CB 0.185 30.168 30.300 -0.528 0.000 0.868 115 R HN 0.339 nan 8.270 nan 0.000 0.453 116 R N 0.466 120.951 120.500 -0.024 0.000 2.193 116 R HA -0.090 4.248 4.340 -0.002 0.000 0.229 116 R C 2.091 178.444 176.300 0.088 0.000 1.110 116 R CA 0.812 56.934 56.100 0.037 0.000 0.988 116 R CB -0.501 29.824 30.300 0.042 0.000 0.871 116 R HN 0.350 nan 8.270 nan 0.000 0.458 117 L N -0.882 120.377 121.223 0.060 0.000 1.994 117 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 117 L C 2.494 179.387 176.870 0.039 0.000 1.071 117 L CA 1.735 56.615 54.840 0.066 0.000 0.745 117 L CB -1.015 41.069 42.059 0.042 0.000 0.892 117 L HN 0.251 nan 8.230 nan 0.000 0.431 118 G N -0.099 108.695 108.800 -0.010 0.000 2.408 118 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 118 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 118 G C 1.666 176.551 174.900 -0.025 0.000 1.150 118 G CA 0.361 45.433 45.100 -0.048 0.000 0.776 118 G HN 0.192 nan 8.290 nan 0.000 0.542 119 L N 0.242 121.473 121.223 0.012 0.000 2.083 119 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 119 L C 2.933 179.884 176.870 0.134 0.000 1.083 119 L CA 0.440 55.328 54.840 0.080 0.000 0.752 119 L CB -0.328 41.796 42.059 0.109 0.000 0.899 119 L HN 0.093 nan 8.230 nan 0.000 0.433 120 V N -0.278 119.730 119.914 0.156 0.000 2.453 120 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 120 V C 2.687 178.854 176.094 0.121 0.000 1.048 120 V CA 1.593 64.007 62.300 0.191 0.000 1.049 120 V CB -0.694 31.269 31.823 0.233 0.000 0.672 120 V HN 0.451 nan 8.190 nan 0.000 0.457 121 A N 0.004 122.870 122.820 0.076 0.000 1.902 121 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 121 A C 2.153 179.755 177.584 0.030 0.000 1.181 121 A CA 2.035 54.095 52.037 0.038 0.000 0.623 121 A CB -0.558 18.446 19.000 0.007 0.000 0.818 121 A HN 0.451 nan 8.150 nan 0.000 0.443 122 L N -0.339 120.897 121.223 0.021 0.000 2.093 122 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 122 L C 2.593 179.536 176.870 0.122 0.000 1.085 122 L CA 2.105 56.950 54.840 0.008 0.000 0.755 122 L CB -0.667 41.349 42.059 -0.072 0.000 0.904 122 L HN 0.324 nan 8.230 nan 0.000 0.435 123 A N -0.548 122.371 122.820 0.165 0.000 1.930 123 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 123 A C 2.450 180.136 177.584 0.171 0.000 1.175 123 A CA 1.503 53.667 52.037 0.211 0.000 0.627 123 A CB -1.064 18.055 19.000 0.198 0.000 0.815 123 A HN 0.551 nan 8.150 nan 0.000 0.443 124 A N -0.580 122.314 122.820 0.123 0.000 1.902 124 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 124 A C 2.233 179.877 177.584 0.100 0.000 1.181 124 A CA 1.859 53.954 52.037 0.097 0.000 0.623 124 A CB -0.859 18.181 19.000 0.067 0.000 0.818 124 A HN 0.365 nan 8.150 nan 0.000 0.443 125 V N 0.459 120.426 119.914 0.089 0.000 2.379 125 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 125 V C 2.387 178.564 176.094 0.138 0.000 1.044 125 V CA 2.221 64.569 62.300 0.079 0.000 1.036 125 V CB -0.987 30.857 31.823 0.035 0.000 0.664 125 V HN 0.749 nan 8.190 nan 0.000 0.453 126 N N -0.009 118.820 118.700 0.215 0.000 2.166 126 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 126 N C 1.738 177.501 175.510 0.422 0.000 1.019 126 N CA 2.008 55.262 53.050 0.339 0.000 0.856 126 N CB -0.152 38.640 38.487 0.510 0.000 0.993 126 N HN 0.454 nan 8.380 nan 0.000 0.426 127 T N -0.484 114.273 114.554 0.337 0.000 2.737 127 T HA -0.016 4.333 4.350 -0.002 0.000 0.265 127 T C 1.870 176.730 174.700 0.267 0.000 1.038 127 T CA 1.251 63.549 62.100 0.331 0.000 1.144 127 T CB -0.598 68.388 68.868 0.195 0.000 0.866 127 T HN 0.403 nan 8.240 nan 0.000 0.434 128 A N 1.077 124.001 122.820 0.173 0.000 1.933 128 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 128 A C 2.285 179.927 177.584 0.096 0.000 1.175 128 A CA 1.117 53.222 52.037 0.113 0.000 0.628 128 A CB -0.797 18.250 19.000 0.078 0.000 0.814 128 A HN 0.521 nan 8.150 nan 0.000 0.444 129 I N -2.626 118.001 120.570 0.095 0.000 2.226 129 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 129 I C 2.387 178.491 176.117 -0.021 0.000 1.100 129 I CA 1.227 62.528 61.300 0.002 0.000 1.374 129 I CB -0.302 37.666 38.000 -0.054 0.000 1.057 129 I HN 0.539 nan 8.210 nan 0.000 0.413 130 W N 1.237 122.588 121.300 0.085 0.000 2.402 130 W HA -0.229 4.430 4.660 -0.002 0.000 0.286 130 W C 2.266 178.742 176.519 -0.072 0.000 1.221 130 W CA 1.416 58.801 57.345 0.067 0.000 1.257 130 W CB -0.283 29.325 29.460 0.246 0.000 1.120 130 W HN 0.185 nan 8.180 nan 0.000 0.551 131 D N -0.341 120.153 120.400 0.157 0.000 2.144 131 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 131 D C 2.172 178.455 176.300 -0.027 0.000 0.978 131 D CA 1.857 55.859 54.000 0.003 0.000 0.833 131 D CB -0.263 40.544 40.800 0.010 0.000 0.961 131 D HN 0.003 nan 8.370 nan 0.000 0.470 132 A N -0.247 122.565 122.820 -0.013 0.000 1.898 132 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 132 A C 2.459 180.010 177.584 -0.055 0.000 1.181 132 A CA 1.334 53.349 52.037 -0.037 0.000 0.620 132 A CB -0.738 18.239 19.000 -0.038 0.000 0.819 132 A HN 0.201 nan 8.150 nan 0.000 0.442 133 V N 0.030 119.904 119.914 -0.067 0.000 2.343 133 V HA -0.177 3.941 4.120 -0.002 0.000 0.247 133 V C 2.805 178.860 176.094 -0.065 0.000 1.051 133 V CA 1.924 64.173 62.300 -0.086 0.000 1.036 133 V CB -1.422 30.303 31.823 -0.163 0.000 0.654 133 V HN 0.606 nan 8.190 nan 0.000 0.451 134 G N -0.226 108.535 108.800 -0.066 0.000 2.421 134 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 134 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 134 G C 1.671 176.495 174.900 -0.127 0.000 1.171 134 G CA 0.908 45.927 45.100 -0.135 0.000 0.775 134 G HN 0.474 nan 8.290 nan 0.000 0.543 135 K N 0.557 120.895 120.400 -0.104 0.000 2.057 135 K HA 0.075 4.394 4.320 -0.002 0.000 0.207 135 K C 2.947 179.508 176.600 -0.065 0.000 1.049 135 K CA 0.982 57.220 56.287 -0.082 0.000 0.931 135 K CB -0.234 32.229 32.500 -0.062 0.000 0.714 135 K HN 0.259 nan 8.250 nan 0.000 0.440 136 A N 1.187 123.971 122.820 -0.059 0.000 1.902 136 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 136 A C 1.958 179.511 177.584 -0.052 0.000 1.181 136 A CA 1.332 53.340 52.037 -0.049 0.000 0.623 136 A CB -0.517 18.454 19.000 -0.048 0.000 0.818 136 A HN 0.191 nan 8.150 nan 0.000 0.443 137 L N -1.592 119.593 121.223 -0.063 0.000 2.558 137 L HA 0.041 4.380 4.340 -0.002 0.000 0.225 137 L C 0.065 176.889 176.870 -0.076 0.000 1.128 137 L CA -0.147 54.655 54.840 -0.064 0.000 0.868 137 L CB -0.233 41.788 42.059 -0.064 0.000 1.006 137 L HN 0.209 nan 8.230 nan 0.000 0.454 141 L N 0.637 121.438 121.223 -0.703 0.000 2.131 141 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 141 L C 2.455 178.934 176.870 -0.652 0.000 1.092 141 L CA 1.600 55.829 54.840 -1.018 0.000 0.759 141 L CB -1.213 39.903 42.059 -1.572 0.000 0.903 141 L HN 0.677 nan 8.230 nan 0.000 0.435 142 W N -0.299 120.998 121.300 -0.006 0.000 2.392 142 W HA -0.172 4.487 4.660 -0.002 0.000 0.279 142 W C 1.992 178.548 176.519 0.063 0.000 1.225 142 W CA 0.943 58.361 57.345 0.123 0.000 1.233 142 W CB -0.805 28.709 29.460 0.091 0.000 1.122 142 W HN 0.230 nan 8.180 nan 0.000 0.561 143 K N 0.755 120.629 120.400 -0.876 0.000 2.166 143 K HA -0.084 4.234 4.320 -0.002 0.000 0.201 143 K C 2.250 178.649 176.600 -0.335 0.000 1.052 143 K CA 0.641 56.480 56.287 -0.747 0.000 0.969 143 K CB -0.257 31.499 32.500 -1.239 0.000 0.761 143 K HN 0.055 nan 8.250 nan 0.000 0.459 144 L N 0.418 121.406 121.223 -0.393 0.000 2.141 144 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 144 L C 1.207 178.059 176.870 -0.030 0.000 1.094 144 L CA 1.410 56.112 54.840 -0.230 0.000 0.763 144 L CB -0.290 41.580 42.059 -0.316 0.000 0.908 144 L HN 0.309 nan 8.230 nan 0.000 0.437 145 W N -0.462 120.781 121.300 -0.095 0.000 3.256 145 W HA 0.444 5.103 4.660 -0.002 0.000 0.269 145 W C 1.551 178.086 176.519 0.026 0.000 1.310 145 W CA 0.607 57.904 57.345 -0.080 0.000 1.673 145 W CB -0.313 29.063 29.460 -0.141 0.000 1.115 145 W HN 0.424 nan 8.180 nan 0.000 0.686 146 G N -1.613 107.329 108.800 0.236 0.000 3.611 146 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.217 146 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.217 146 G C 0.962 175.997 174.900 0.226 0.000 1.023 146 G CA -0.168 45.067 45.100 0.224 0.000 0.887 146 G HN 0.435 nan 8.290 nan 0.000 0.420 147 G N -0.047 108.918 108.800 0.274 0.000 2.249 147 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.273 147 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.273 147 G C 0.831 175.960 174.900 0.382 0.000 1.036 147 G CA 1.214 46.525 45.100 0.352 0.000 0.824 147 G HN 1.493 nan 8.290 nan 0.000 0.504 148 Y N 0.875 121.334 120.300 0.265 0.000 2.097 148 Y HA -0.041 4.508 4.550 -0.002 0.000 0.282 148 Y C 1.689 177.688 175.900 0.166 0.000 1.152 148 Y CA 2.472 60.686 58.100 0.190 0.000 1.136 148 Y CB 0.126 38.689 38.460 0.171 0.000 0.975 148 Y HN 0.779 nan 8.280 nan 0.000 0.498 149 R N -0.900 119.646 120.500 0.077 0.000 2.766 149 R HA 0.296 4.635 4.340 -0.002 0.000 0.270 149 R C -0.684 175.468 176.300 -0.247 0.000 1.035 149 R CA -0.206 55.817 56.100 -0.129 0.000 0.911 149 R CB 0.295 30.500 30.300 -0.159 0.000 1.243 149 R HN 0.161 nan 8.270 nan 0.000 0.460 150 N N -0.300 118.057 118.700 -0.572 0.000 2.197 150 N HA 0.051 4.790 4.740 -0.002 0.000 0.228 150 N C -1.180 173.935 175.510 -0.660 0.000 1.212 150 N CA -0.366 51.991 53.050 -1.155 0.000 0.883 150 N CB 0.532 37.968 38.487 -1.751 0.000 1.107 150 N HN 0.745 nan 8.380 nan 0.000 0.519 151 E N 0.428 120.411 120.200 -0.361 0.000 2.343 151 E HA 0.577 4.926 4.350 -0.002 0.000 0.278 151 E C -1.375 175.148 176.600 -0.128 0.000 0.910 151 E CA -1.077 55.188 56.400 -0.227 0.000 0.757 151 E CB 1.908 31.502 29.700 -0.177 0.000 1.218 151 E HN 0.040 nan 8.360 nan 0.000 0.435 152 L N -1.568 119.595 121.223 -0.100 0.000 2.540 152 L HA 0.694 5.033 4.340 -0.002 0.000 0.256 152 L C -2.944 173.891 176.870 -0.058 0.000 1.001 152 L CA -2.415 52.391 54.840 -0.057 0.000 0.843 152 L CB 0.199 42.234 42.059 -0.040 0.000 1.436 152 L HN 0.415 nan 8.230 nan 0.000 0.410 156 A N 2.624 125.230 122.820 -0.356 0.000 2.337 156 A HA 0.883 5.202 4.320 -0.002 0.000 0.329 156 A C -0.605 176.766 177.584 -0.355 0.000 1.146 156 A CA -0.649 51.146 52.037 -0.404 0.000 0.800 156 A CB 0.820 19.346 19.000 -0.789 0.000 1.220 156 A HN 0.642 nan 8.150 nan 0.000 0.472 157 I N 2.803 123.251 120.570 -0.203 0.000 2.322 157 I HA 0.442 4.611 4.170 -0.002 0.000 0.292 157 I C 0.839 176.945 176.117 -0.018 0.000 1.060 157 I CA 0.617 61.868 61.300 -0.082 0.000 1.309 157 I CB -0.206 37.813 38.000 0.032 0.000 1.415 157 I HN 0.782 nan 8.210 nan 0.000 0.492 158 G N 3.276 111.968 108.800 -0.179 0.000 2.976 158 G HA2 0.551 4.509 3.960 -0.002 0.000 0.276 158 G HA3 0.551 4.509 3.960 -0.002 0.000 0.276 158 G C 0.346 174.907 174.900 -0.565 0.000 1.207 158 G CA -0.055 44.911 45.100 -0.223 0.000 0.803 158 G HN 0.799 nan 8.290 nan 0.000 0.572 159 G N -1.449 107.101 108.800 -0.417 0.000 2.176 159 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.252 159 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.252 159 G C 0.111 174.480 174.900 -0.885 0.000 1.024 159 G CA 0.522 45.085 45.100 -0.895 0.000 0.755 159 G HN 0.748 nan 8.290 nan 0.000 0.507 160 Y N -0.686 119.408 120.300 -0.343 0.000 2.597 160 Y HA 0.385 4.934 4.550 -0.002 0.000 0.336 160 Y C 1.339 177.086 175.900 -0.256 0.000 1.216 160 Y CA -0.327 57.615 58.100 -0.263 0.000 1.463 160 Y CB 0.203 38.600 38.460 -0.105 0.000 1.303 160 Y HN 0.266 nan 8.280 nan 0.000 0.576 161 Y N 0.539 120.873 120.300 0.057 0.000 2.480 161 Y HA 0.301 4.850 4.550 -0.002 0.000 0.338 161 Y C 1.435 177.353 175.900 0.029 0.000 1.220 161 Y CA 0.818 58.929 58.100 0.017 0.000 1.430 161 Y CB 0.469 38.940 38.460 0.018 0.000 1.311 161 Y HN 0.839 nan 8.280 nan 0.000 0.575 162 G N 0.560 109.471 108.800 0.185 0.000 2.176 162 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.253 162 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.253 162 G C 0.092 175.025 174.900 0.055 0.000 0.979 162 G CA 0.124 45.283 45.100 0.098 0.000 0.641 162 G HN 1.022 nan 8.290 nan 0.000 0.530 163 E N -1.471 118.759 120.200 0.051 0.000 2.197 163 E HA -0.244 4.105 4.350 -0.002 0.000 0.184 163 E C -0.893 175.707 176.600 0.001 0.000 1.439 163 E CA 0.856 57.266 56.400 0.017 0.000 0.688 163 E CB -1.901 27.803 29.700 0.007 0.000 1.090 163 E HN 0.516 nan 8.360 nan 0.000 0.341 164 P HA -0.082 nan 4.420 nan 0.000 0.226 164 P C 1.105 178.368 177.300 -0.061 0.000 1.153 164 P CA 0.762 63.842 63.100 -0.033 0.000 0.777 164 P CB 0.180 31.845 31.700 -0.057 0.000 0.794 165 L N -1.015 120.172 121.223 -0.060 0.000 2.872 165 L HA 0.434 4.773 4.340 -0.002 0.000 0.245 165 L C 0.904 177.683 176.870 -0.151 0.000 1.211 165 L CA -0.070 54.680 54.840 -0.149 0.000 1.013 165 L CB -0.270 41.673 42.059 -0.193 0.000 1.326 165 L HN 0.080 nan 8.230 nan 0.000 0.525 166 G N 0.087 108.832 108.800 -0.092 0.000 2.661 166 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.685 166 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.685 166 G C -0.145 174.720 174.900 -0.059 0.000 1.298 166 G CA -0.399 44.653 45.100 -0.079 0.000 0.855 166 G HN 0.290 nan 8.290 nan 0.000 0.560 167 S N -0.867 114.804 115.700 -0.048 0.000 2.587 167 S HA 0.426 4.895 4.470 -0.002 0.000 0.260 167 S C 1.853 176.428 174.600 -0.042 0.000 1.353 167 S CA 0.236 58.417 58.200 -0.032 0.000 0.995 167 S CB 0.771 63.953 63.200 -0.030 0.000 0.912 167 S HN 0.969 nan 8.310 nan 0.000 0.568 168 I N 1.247 121.812 120.570 -0.007 0.000 2.163 168 I HA -0.217 3.952 4.170 -0.002 0.000 0.243 168 I C 2.870 178.923 176.117 -0.106 0.000 1.085 168 I CA 1.736 63.047 61.300 0.019 0.000 1.347 168 I CB -0.979 37.066 38.000 0.074 0.000 1.044 168 I HN 0.873 nan 8.210 nan 0.000 0.408 169 A N 0.522 123.242 122.820 -0.165 0.000 1.877 169 A HA -0.243 4.075 4.320 -0.002 0.000 0.216 169 A C 1.979 179.286 177.584 -0.462 0.000 1.186 169 A CA 2.130 53.950 52.037 -0.361 0.000 0.620 169 A CB -0.624 18.246 19.000 -0.217 0.000 0.822 169 A HN 0.360 nan 8.150 nan 0.000 0.443 170 D N -0.134 120.149 120.400 -0.196 0.000 2.144 170 D HA -0.065 4.574 4.640 -0.002 0.000 0.200 170 D C 1.211 177.404 176.300 -0.178 0.000 0.978 170 D CA 0.893 54.827 54.000 -0.111 0.000 0.833 170 D CB -0.299 40.464 40.800 -0.062 0.000 0.961 170 D HN 0.752 nan 8.370 nan 0.000 0.470 174 N N 1.030 119.704 118.700 -0.043 0.000 2.166 174 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 174 N C 1.279 176.801 175.510 0.019 0.000 1.019 174 N CA 1.711 54.719 53.050 -0.069 0.000 0.856 174 N CB -0.145 38.236 38.487 -0.177 0.000 0.993 174 N HN 0.283 nan 8.380 nan 0.000 0.426 175 Y N 1.057 121.450 120.300 0.156 0.000 2.293 175 Y HA 0.023 4.572 4.550 -0.002 0.000 0.291 175 Y C 2.410 178.435 175.900 0.209 0.000 1.137 175 Y CA 0.822 59.053 58.100 0.217 0.000 1.202 175 Y CB -0.528 38.129 38.460 0.328 0.000 0.990 175 Y HN 0.252 nan 8.280 nan 0.000 0.537 176 Q N -0.272 119.693 119.800 0.274 0.000 2.172 176 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 176 Q C 1.813 177.894 176.000 0.135 0.000 0.964 176 Q CA 1.101 57.017 55.803 0.189 0.000 0.855 176 Q CB -0.004 28.748 28.738 0.024 0.000 0.918 176 Q HN 0.407 nan 8.270 nan 0.000 0.444 177 E N 0.669 120.928 120.200 0.100 0.000 2.208 177 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 177 E C 1.743 178.393 176.600 0.082 0.000 0.988 177 E CA 0.662 57.100 56.400 0.063 0.000 0.828 177 E CB 0.082 29.799 29.700 0.029 0.000 0.763 177 E HN 0.391 nan 8.360 nan 0.000 0.478 178 L N -0.252 121.048 121.223 0.127 0.000 2.599 178 L HA 0.079 4.418 4.340 -0.002 0.000 0.230 178 L C 1.232 178.209 176.870 0.179 0.000 1.141 178 L CA 0.491 55.414 54.840 0.138 0.000 0.877 178 L CB -0.190 41.965 42.059 0.161 0.000 1.009 178 L HN 0.219 nan 8.230 nan 0.000 0.447 179 G N 0.404 109.306 108.800 0.169 0.000 2.136 179 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.242 179 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.242 179 G C 0.165 175.168 174.900 0.171 0.000 0.989 179 G CA -0.227 44.965 45.100 0.153 0.000 0.682 179 G HN 0.217 nan 8.290 nan 0.000 0.522 180 L N -0.157 121.201 121.223 0.225 0.000 2.417 180 L HA 0.535 4.874 4.340 -0.002 0.000 0.268 180 L C 1.936 178.891 176.870 0.142 0.000 1.158 180 L CA 0.070 55.017 54.840 0.178 0.000 0.819 180 L CB 1.045 43.223 42.059 0.199 0.000 1.112 180 L HN 0.202 nan 8.230 nan 0.000 0.458 181 A N 1.932 124.745 122.820 -0.012 0.000 2.119 181 A HA 0.410 4.729 4.320 -0.002 0.000 0.216 181 A C 0.917 178.244 177.584 -0.428 0.000 1.152 181 A CA 1.142 53.116 52.037 -0.104 0.000 0.708 181 A CB -0.272 18.656 19.000 -0.121 0.000 0.805 181 A HN 0.928 nan 8.150 nan 0.000 0.460 182 G N -2.584 105.829 108.800 -0.645 0.000 2.356 182 G HA2 0.441 4.400 3.960 -0.002 0.000 0.281 182 G HA3 0.441 4.400 3.960 -0.002 0.000 0.281 182 G C -1.351 173.074 174.900 -0.793 0.000 1.246 182 G CA 0.263 44.490 45.100 -1.455 0.000 0.889 182 G HN 1.058 nan 8.290 nan 0.000 0.486 183 V N -0.456 119.089 119.914 -0.615 0.000 3.147 183 V HA 0.852 4.971 4.120 -0.002 0.000 0.306 183 V C -1.418 174.542 176.094 -0.223 0.000 1.209 183 V CA -0.809 61.322 62.300 -0.281 0.000 1.023 183 V CB 2.172 34.031 31.823 0.061 0.000 1.059 183 V HN 0.929 nan 8.190 nan 0.000 0.435 184 K N 4.323 124.631 120.400 -0.152 0.000 2.473 184 K HA 0.386 4.705 4.320 -0.002 0.000 0.246 184 K C -1.531 175.068 176.600 -0.001 0.000 1.011 184 K CA -0.500 55.732 56.287 -0.091 0.000 0.984 184 K CB 0.773 33.231 32.500 -0.069 0.000 1.250 184 K HN 0.590 nan 8.250 nan 0.000 0.454 185 F N 4.131 124.006 119.950 -0.124 0.000 2.467 185 F HA 0.181 4.707 4.527 -0.002 0.000 0.362 185 F C 0.281 176.006 175.800 -0.125 0.000 1.090 185 F CA -0.075 57.850 58.000 -0.125 0.000 1.202 185 F CB 0.627 39.569 39.000 -0.096 0.000 1.113 185 F HN 0.253 nan 8.300 nan 0.000 0.541 186 K N 5.991 126.065 120.400 -0.543 0.000 2.322 186 K HA 0.417 4.736 4.320 -0.002 0.000 0.283 186 K C -0.135 176.235 176.600 -0.383 0.000 1.042 186 K CA -0.091 55.955 56.287 -0.402 0.000 0.958 186 K CB 1.072 33.278 32.500 -0.490 0.000 0.984 186 K HN 0.544 nan 8.250 nan 0.000 0.473 187 V N -2.091 117.804 119.914 -0.032 0.000 3.109 187 V HA 0.822 4.941 4.120 -0.002 0.000 0.311 187 V C 0.778 176.976 176.094 0.174 0.000 1.389 187 V CA -0.173 62.226 62.300 0.165 0.000 1.034 187 V CB 0.976 32.977 31.823 0.297 0.000 1.105 187 V HN 0.780 nan 8.190 nan 0.000 0.477 188 G N -1.091 107.686 108.800 -0.038 0.000 2.176 188 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.253 188 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.253 188 G C 0.884 175.550 174.900 -0.390 0.000 0.979 188 G CA 0.514 45.082 45.100 -0.886 0.000 0.641 188 G HN 1.996 nan 8.290 nan 0.000 0.530 189 G N -0.763 108.020 108.800 -0.028 0.000 2.944 189 G HA2 0.597 4.556 3.960 -0.002 0.000 0.220 189 G HA3 0.597 4.556 3.960 -0.002 0.000 0.220 189 G C 0.671 175.476 174.900 -0.159 0.000 1.100 189 G CA 0.589 45.542 45.100 -0.246 0.000 0.780 189 G HN 0.526 nan 8.290 nan 0.000 0.539 190 L N 0.059 121.332 121.223 0.083 0.000 2.216 190 L HA 0.523 4.862 4.340 -0.002 0.000 0.260 190 L C 0.847 177.862 176.870 0.242 0.000 1.036 190 L CA -1.075 53.839 54.840 0.124 0.000 0.914 190 L CB 1.461 43.608 42.059 0.147 0.000 1.501 190 L HN 0.099 nan 8.230 nan 0.000 0.485 191 S N -0.305 115.492 115.700 0.161 0.000 2.608 191 S HA 0.267 4.736 4.470 -0.002 0.000 0.261 191 S C 0.962 175.631 174.600 0.114 0.000 1.314 191 S CA 0.017 58.294 58.200 0.128 0.000 0.992 191 S CB 1.297 64.543 63.200 0.077 0.000 0.935 191 S HN 0.674 nan 8.310 nan 0.000 0.564 192 A N 1.752 124.586 122.820 0.024 0.000 1.908 192 A HA 0.096 4.415 4.320 -0.002 0.000 0.218 192 A C 2.428 180.019 177.584 0.011 0.000 1.181 192 A CA 2.026 54.039 52.037 -0.040 0.000 0.627 192 A CB -1.750 17.204 19.000 -0.076 0.000 0.818 192 A HN 1.369 nan 8.150 nan 0.000 0.445 193 A N -0.275 122.560 122.820 0.025 0.000 1.873 193 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 193 A C 1.934 179.549 177.584 0.053 0.000 1.186 193 A CA 1.621 53.675 52.037 0.029 0.000 0.616 193 A CB -0.569 18.447 19.000 0.026 0.000 0.823 193 A HN 0.629 nan 8.150 nan 0.000 0.442 194 E N -0.189 120.058 120.200 0.078 0.000 2.077 194 E HA -0.178 4.170 4.350 -0.002 0.000 0.193 194 E C 1.372 178.058 176.600 0.143 0.000 0.989 194 E CA 1.199 57.662 56.400 0.104 0.000 0.800 194 E CB -0.182 29.588 29.700 0.117 0.000 0.746 194 E HN 0.527 nan 8.360 nan 0.000 0.452 195 D N 0.249 120.756 120.400 0.179 0.000 2.183 195 D HA -0.054 4.585 4.640 -0.002 0.000 0.203 195 D C 1.866 178.243 176.300 0.128 0.000 0.969 195 D CA 0.879 55.014 54.000 0.224 0.000 0.842 195 D CB -0.023 40.971 40.800 0.322 0.000 0.957 195 D HN 0.123 nan 8.370 nan 0.000 0.484 196 A N 1.102 123.961 122.820 0.065 0.000 1.972 196 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 196 A C 2.291 179.876 177.584 0.000 0.000 1.169 196 A CA 1.865 53.906 52.037 0.007 0.000 0.635 196 A CB -0.394 18.601 19.000 -0.008 0.000 0.810 196 A HN 0.230 nan 8.150 nan 0.000 0.446 197 A N -0.201 122.636 122.820 0.028 0.000 1.929 197 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 197 A C 2.228 179.820 177.584 0.013 0.000 1.176 197 A CA 1.270 53.318 52.037 0.017 0.000 0.628 197 A CB -0.394 18.628 19.000 0.035 0.000 0.816 197 A HN 0.536 nan 8.150 nan 0.000 0.444 198 R N -0.315 120.225 120.500 0.067 0.000 2.073 198 R HA -0.085 4.253 4.340 -0.002 0.000 0.234 198 R C 1.919 178.157 176.300 -0.104 0.000 1.134 198 R CA 1.516 57.679 56.100 0.105 0.000 0.952 198 R CB -0.455 30.024 30.300 0.299 0.000 0.850 198 R HN 0.431 nan 8.270 nan 0.000 0.433 199 I N 0.781 121.261 120.570 -0.150 0.000 2.226 199 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 199 I C 2.076 178.018 176.117 -0.293 0.000 1.100 199 I CA 1.631 62.702 61.300 -0.381 0.000 1.374 199 I CB -1.429 36.443 38.000 -0.213 0.000 1.057 199 I HN 0.191 nan 8.210 nan 0.000 0.413 200 T N 1.461 115.919 114.554 -0.159 0.000 2.746 200 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 200 T C 2.070 176.694 174.700 -0.127 0.000 1.039 200 T CA 1.579 63.608 62.100 -0.118 0.000 1.142 200 T CB -0.292 68.535 68.868 -0.068 0.000 0.866 200 T HN 0.468 nan 8.240 nan 0.000 0.444 201 A N 1.309 124.055 122.820 -0.123 0.000 1.972 201 A HA 0.162 4.481 4.320 -0.002 0.000 0.219 201 A C 2.609 180.093 177.584 -0.167 0.000 1.169 201 A CA 1.781 53.752 52.037 -0.110 0.000 0.635 201 A CB -0.982 17.979 19.000 -0.064 0.000 0.810 201 A HN 0.511 nan 8.150 nan 0.000 0.446 202 A N -0.086 122.567 122.820 -0.279 0.000 1.873 202 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 202 A C 2.184 179.646 177.584 -0.204 0.000 1.186 202 A CA 2.031 53.878 52.037 -0.318 0.000 0.616 202 A CB -0.423 18.172 19.000 -0.674 0.000 0.823 202 A HN 0.458 nan 8.150 nan 0.000 0.442 203 R N 0.262 120.654 120.500 -0.180 0.000 2.092 203 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 203 R C 1.844 178.094 176.300 -0.084 0.000 1.119 203 R CA 1.864 57.905 56.100 -0.098 0.000 0.970 203 R CB -0.445 29.802 30.300 -0.088 0.000 0.864 203 R HN 0.529 nan 8.270 nan 0.000 0.440 204 E N 0.247 120.392 120.200 -0.092 0.000 2.077 204 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 204 E C 1.908 178.467 176.600 -0.069 0.000 0.989 204 E CA 1.492 57.852 56.400 -0.067 0.000 0.800 204 E CB -0.442 29.221 29.700 -0.060 0.000 0.746 204 E HN 0.462 nan 8.360 nan 0.000 0.452 205 A N 1.330 124.079 122.820 -0.118 0.000 1.898 205 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 205 A C 2.342 179.843 177.584 -0.138 0.000 1.181 205 A CA 1.914 53.854 52.037 -0.161 0.000 0.620 205 A CB -0.364 18.434 19.000 -0.337 0.000 0.819 205 A HN 0.259 nan 8.150 nan 0.000 0.442 206 A N -1.654 121.041 122.820 -0.208 0.000 2.030 206 A HA 0.465 4.784 4.320 -0.002 0.000 0.215 206 A C 1.571 179.065 177.584 -0.150 0.000 1.164 206 A CA 1.425 53.277 52.037 -0.310 0.000 0.697 206 A CB -0.917 17.733 19.000 -0.584 0.000 0.827 206 A HN 2.135 nan 8.150 nan 0.000 0.457 207 G N -0.771 107.993 108.800 -0.061 0.000 2.728 207 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.294 207 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.294 207 G C -0.158 174.758 174.900 0.027 0.000 1.342 207 G CA 0.065 45.157 45.100 -0.015 0.000 0.866 207 G HN 0.109 nan 8.290 nan 0.000 0.534 208 D N 0.494 120.913 120.400 0.031 0.000 2.149 208 D HA 0.012 4.651 4.640 -0.002 0.000 0.201 208 D C 1.443 177.786 176.300 0.071 0.000 0.972 208 D CA 1.603 55.629 54.000 0.042 0.000 0.835 208 D CB -0.155 40.658 40.800 0.022 0.000 0.966 208 D HN 0.673 nan 8.370 nan 0.000 0.476 209 D N 0.164 120.615 120.400 0.085 0.000 2.713 209 D HA 0.097 4.736 4.640 -0.002 0.000 0.229 209 D C -0.644 175.783 176.300 0.211 0.000 1.136 209 D CA -0.479 53.582 54.000 0.102 0.000 1.010 209 D CB -0.835 40.010 40.800 0.074 0.000 1.084 209 D HN -0.042 nan 8.370 nan 0.000 0.495 210 F N 0.733 120.669 119.950 -0.024 0.000 2.623 210 F HA 0.344 4.870 4.527 -0.002 0.000 0.323 210 F C -1.098 174.666 175.800 -0.060 0.000 1.158 210 F CA -1.201 56.782 58.000 -0.029 0.000 1.030 210 F CB 1.179 40.169 39.000 -0.015 0.000 1.280 210 F HN -0.049 nan 8.300 nan 0.000 0.474 211 I N 6.699 126.991 120.570 -0.464 0.000 2.556 211 I HA 0.240 4.409 4.170 -0.002 0.000 0.284 211 I C -0.321 175.505 176.117 -0.484 0.000 1.114 211 I CA 0.206 61.258 61.300 -0.413 0.000 1.418 211 I CB 0.534 38.284 38.000 -0.417 0.000 1.394 211 I HN 0.395 nan 8.210 nan 0.000 0.552 212 I N 6.327 126.719 120.570 -0.298 0.000 2.439 212 I HA 0.302 4.471 4.170 -0.002 0.000 0.283 212 I C -0.573 175.380 176.117 -0.273 0.000 1.023 212 I CA -0.276 60.880 61.300 -0.240 0.000 1.100 212 I CB 1.529 39.453 38.000 -0.126 0.000 1.238 212 I HN 0.573 nan 8.210 nan 0.000 0.445 213 C N 6.547 125.651 119.300 -0.327 0.000 2.399 213 C HA 0.719 5.178 4.460 -0.002 0.000 0.348 213 C C 0.136 175.063 174.990 -0.105 0.000 1.183 213 C CA -0.588 58.200 59.018 -0.383 0.000 2.023 213 C CB 1.524 28.791 27.740 -0.788 0.000 2.361 213 C HN 0.690 nan 8.230 nan 0.000 0.521 214 I N -0.284 120.305 120.570 0.032 0.000 2.785 214 I HA 0.721 4.890 4.170 -0.002 0.000 0.302 214 I C -1.419 174.871 176.117 0.288 0.000 1.069 214 I CA -0.162 61.217 61.300 0.132 0.000 1.045 214 I CB 2.086 40.094 38.000 0.014 0.000 1.236 214 I HN 0.395 nan 8.210 nan 0.000 0.429 215 D N 3.833 124.387 120.400 0.256 0.000 2.686 215 D HA 0.540 5.179 4.640 -0.002 0.000 0.249 215 D C 0.094 176.540 176.300 0.244 0.000 1.260 215 D CA -0.425 53.746 54.000 0.284 0.000 0.910 215 D CB 2.382 43.302 40.800 0.200 0.000 1.323 215 D HN 0.761 nan 8.370 nan 0.000 0.561 216 A N 3.645 126.650 122.820 0.308 0.000 2.275 216 A HA 0.094 4.412 4.320 -0.002 0.000 0.212 216 A C 0.809 178.419 177.584 0.044 0.000 1.201 216 A CA -0.109 52.021 52.037 0.154 0.000 0.843 216 A CB -0.322 18.801 19.000 0.206 0.000 0.873 216 A HN 0.717 nan 8.150 nan 0.000 0.492 217 N N 0.486 119.236 118.700 0.084 0.000 2.714 217 N HA -0.241 4.498 4.740 -0.002 0.000 0.252 217 N C -0.444 175.090 175.510 0.039 0.000 1.014 217 N CA 1.277 54.364 53.050 0.061 0.000 0.735 217 N CB -1.465 37.067 38.487 0.075 0.000 0.924 217 N HN 0.792 nan 8.380 nan 0.000 0.540 218 Q N -3.831 115.985 119.800 0.026 0.000 2.494 218 Q HA -0.227 4.112 4.340 -0.002 0.000 0.272 218 Q C 1.163 177.174 176.000 0.018 0.000 1.145 218 Q CA 0.960 56.780 55.803 0.029 0.000 0.943 218 Q CB -1.845 26.944 28.738 0.084 0.000 1.338 218 Q HN 0.682 nan 8.270 nan 0.000 0.492 219 G N -1.311 107.449 108.800 -0.067 0.000 2.838 219 G HA2 0.109 4.068 3.960 -0.002 0.000 0.210 219 G HA3 0.109 4.068 3.960 -0.002 0.000 0.210 219 G C 0.020 174.861 174.900 -0.099 0.000 1.153 219 G CA 0.115 45.140 45.100 -0.125 0.000 0.778 219 G HN 0.209 nan 8.290 nan 0.000 0.539 220 Y N -0.212 120.135 120.300 0.078 0.000 2.488 220 Y HA 0.663 5.212 4.550 -0.002 0.000 0.325 220 Y C 0.386 176.301 175.900 0.024 0.000 1.204 220 Y CA -1.388 56.752 58.100 0.068 0.000 1.229 220 Y CB 1.072 39.593 38.460 0.103 0.000 1.274 220 Y HN -0.273 nan 8.280 nan 0.000 0.493 221 K N 2.136 122.674 120.400 0.230 0.000 2.118 221 K HA 0.297 4.616 4.320 -0.002 0.000 0.264 221 K C -1.902 174.744 176.600 0.077 0.000 1.000 221 K CA -2.239 54.113 56.287 0.109 0.000 0.929 221 K CB 0.541 33.096 32.500 0.091 0.000 1.021 221 K HN 0.190 nan 8.250 nan 0.000 0.463 222 P HA -0.270 nan 4.420 nan 0.000 0.216 222 P C 0.506 177.805 177.300 -0.003 0.000 1.157 222 P CA 1.869 64.965 63.100 -0.007 0.000 0.880 222 P CB 0.145 31.831 31.700 -0.023 0.000 0.791 223 A N -0.892 121.931 122.820 0.005 0.000 1.940 223 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 223 A C 2.306 179.878 177.584 -0.019 0.000 1.176 223 A CA 2.015 54.052 52.037 -0.000 0.000 0.631 223 A CB -1.704 17.300 19.000 0.007 0.000 0.814 223 A HN 0.070 nan 8.150 nan 0.000 0.446 224 V N -0.362 119.535 119.914 -0.029 0.000 2.453 224 V HA -0.175 3.944 4.120 -0.002 0.000 0.247 224 V C 3.002 178.951 176.094 -0.242 0.000 1.048 224 V CA 1.702 63.934 62.300 -0.113 0.000 1.049 224 V CB -1.251 30.521 31.823 -0.084 0.000 0.672 224 V HN 0.604 nan 8.190 nan 0.000 0.457 225 A N 0.020 122.736 122.820 -0.175 0.000 1.902 225 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 225 A C 2.414 180.053 177.584 0.091 0.000 1.181 225 A CA 2.040 54.044 52.037 -0.055 0.000 0.623 225 A CB -0.709 18.305 19.000 0.023 0.000 0.818 225 A HN 0.316 nan 8.150 nan 0.000 0.443 226 V N 0.769 120.703 119.914 0.032 0.000 2.287 226 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 226 V C 2.475 178.588 176.094 0.033 0.000 1.053 226 V CA 2.432 64.762 62.300 0.050 0.000 1.027 226 V CB -0.761 31.077 31.823 0.024 0.000 0.646 226 V HN 0.686 nan 8.190 nan 0.000 0.447 227 D N 0.036 120.430 120.400 -0.010 0.000 2.092 227 D HA -0.195 4.443 4.640 -0.002 0.000 0.193 227 D C 2.063 178.343 176.300 -0.032 0.000 0.994 227 D CA 1.773 55.760 54.000 -0.023 0.000 0.828 227 D CB -0.225 40.550 40.800 -0.041 0.000 0.963 227 D HN 0.311 nan 8.370 nan 0.000 0.450 228 L N 0.469 121.649 121.223 -0.071 0.000 2.012 228 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 228 L C 2.503 179.336 176.870 -0.063 0.000 1.073 228 L CA 2.345 57.129 54.840 -0.093 0.000 0.748 228 L CB -1.289 40.659 42.059 -0.185 0.000 0.891 228 L HN 0.021 nan 8.230 nan 0.000 0.431 229 S N -0.736 114.979 115.700 0.025 0.000 2.374 229 S HA -0.246 4.223 4.470 -0.002 0.000 0.227 229 S C 2.190 176.805 174.600 0.026 0.000 1.037 229 S CA 1.665 59.899 58.200 0.056 0.000 1.024 229 S CB -0.265 63.074 63.200 0.231 0.000 0.861 229 S HN 0.563 nan 8.310 nan 0.000 0.456 230 R N 0.043 120.559 120.500 0.027 0.000 2.090 230 R HA 0.125 4.464 4.340 -0.002 0.000 0.228 230 R C 2.719 179.018 176.300 -0.002 0.000 1.110 230 R CA 1.131 57.241 56.100 0.017 0.000 0.973 230 R CB -0.217 30.095 30.300 0.019 0.000 0.869 230 R HN 0.362 nan 8.270 nan 0.000 0.440 231 R N 0.894 121.384 120.500 -0.015 0.000 2.120 231 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 231 R C 1.998 178.279 176.300 -0.032 0.000 1.123 231 R CA 1.285 57.372 56.100 -0.023 0.000 0.975 231 R CB -0.190 30.093 30.300 -0.028 0.000 0.866 231 R HN 0.362 nan 8.270 nan 0.000 0.446 232 I N -3.280 117.262 120.570 -0.047 0.000 3.855 232 I HA 0.314 4.483 4.170 -0.002 0.000 0.327 232 I C 1.542 177.635 176.117 -0.040 0.000 1.359 232 I CA 0.013 61.277 61.300 -0.059 0.000 1.142 232 I CB 0.353 38.291 38.000 -0.102 0.000 1.041 232 I HN -0.125 nan 8.210 nan 0.000 0.403 233 A N 1.596 124.404 122.820 -0.019 0.000 2.032 233 A HA -0.189 4.130 4.320 -0.002 0.000 0.221 233 A C 1.638 179.218 177.584 -0.006 0.000 1.165 233 A CA 1.906 53.942 52.037 -0.002 0.000 0.645 233 A CB -0.444 18.561 19.000 0.008 0.000 0.807 233 A HN 0.557 nan 8.150 nan 0.000 0.453 234 D N -0.771 119.621 120.400 -0.014 0.000 2.349 234 D HA 0.165 4.804 4.640 -0.002 0.000 0.214 234 D C 1.101 177.388 176.300 -0.022 0.000 1.063 234 D CA 0.181 54.173 54.000 -0.014 0.000 0.847 234 D CB 0.221 41.013 40.800 -0.013 0.000 0.933 234 D HN 0.465 nan 8.370 nan 0.000 0.513 235 L N 0.157 121.360 121.223 -0.033 0.000 2.607 235 L HA 0.101 4.440 4.340 -0.002 0.000 0.228 235 L C 0.253 177.098 176.870 -0.041 0.000 1.123 235 L CA -0.226 54.587 54.840 -0.045 0.000 0.890 235 L CB -0.418 41.599 42.059 -0.070 0.000 1.103 235 L HN -0.104 nan 8.230 nan 0.000 0.468 236 N N 1.628 120.311 118.700 -0.028 0.000 2.708 236 N HA -0.192 4.547 4.740 -0.002 0.000 0.255 236 N C -0.542 174.943 175.510 -0.043 0.000 1.046 236 N CA 0.207 53.242 53.050 -0.024 0.000 0.715 236 N CB -0.722 37.755 38.487 -0.018 0.000 0.895 236 N HN 0.073 nan 8.380 nan 0.000 0.545 237 I N 1.261 121.805 120.570 -0.043 0.000 2.396 237 I HA 0.103 4.272 4.170 -0.002 0.000 0.289 237 I C 1.904 177.999 176.117 -0.037 0.000 1.056 237 I CA -0.049 61.212 61.300 -0.065 0.000 1.365 237 I CB 1.108 39.068 38.000 -0.066 0.000 1.407 237 I HN 0.358 nan 8.210 nan 0.000 0.509 238 R N 7.130 127.563 120.500 -0.111 0.000 2.094 238 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 238 R C -0.449 175.919 176.300 0.114 0.000 1.137 238 R CA 1.792 57.832 56.100 -0.100 0.000 0.943 238 R CB 0.079 30.166 30.300 -0.355 0.000 0.850 238 R HN 0.757 nan 8.270 nan 0.000 0.433 239 W N -3.482 117.843 121.300 0.041 0.000 3.059 239 W HA 0.342 5.001 4.660 -0.002 0.000 0.329 239 W C -1.890 174.730 176.519 0.170 0.000 1.246 239 W CA -2.071 55.329 57.345 0.092 0.000 1.190 239 W CB 0.027 29.530 29.460 0.072 0.000 1.423 239 W HN -0.135 nan 8.180 nan 0.000 0.571 240 F N 3.110 123.308 119.950 0.413 0.000 2.366 240 F HA 0.382 4.908 4.527 -0.002 0.000 0.366 240 F C 0.190 176.139 175.800 0.247 0.000 1.096 240 F CA -0.851 57.318 58.000 0.282 0.000 1.060 240 F CB 0.810 39.909 39.000 0.165 0.000 1.282 240 F HN 0.593 nan 8.300 nan 0.000 0.450 241 E N 5.156 125.727 120.200 0.618 0.000 2.289 241 E HA 0.048 4.397 4.350 -0.002 0.000 0.278 241 E C -0.150 176.529 176.600 0.132 0.000 1.032 241 E CA -0.141 56.423 56.400 0.274 0.000 0.854 241 E CB 0.670 30.583 29.700 0.355 0.000 1.046 241 E HN 0.653 nan 8.360 nan 0.000 0.409 242 E N 3.409 123.596 120.200 -0.022 0.000 2.106 242 E HA -0.199 4.150 4.350 -0.002 0.000 0.175 242 E C -1.779 174.770 176.600 -0.085 0.000 1.448 242 E CA 0.009 56.373 56.400 -0.061 0.000 0.672 242 E CB -0.360 29.334 29.700 -0.010 0.000 1.057 242 E HN 0.541 nan 8.360 nan 0.000 0.321 243 P HA -0.129 nan 4.420 nan 0.000 0.218 243 P C 0.781 178.043 177.300 -0.062 0.000 1.149 243 P CA 1.427 64.301 63.100 -0.376 0.000 0.817 243 P CB 0.067 31.088 31.700 -1.131 0.000 0.785 244 V N -3.987 115.866 119.914 -0.101 0.000 3.103 244 V HA 0.469 4.588 4.120 -0.002 0.000 0.318 244 V C 0.118 176.175 176.094 -0.063 0.000 1.114 244 V CA -1.538 60.730 62.300 -0.053 0.000 1.020 244 V CB 1.281 33.039 31.823 -0.108 0.000 1.085 244 V HN -0.147 nan 8.190 nan 0.000 0.446 245 E N 2.183 122.332 120.200 -0.085 0.000 2.467 245 E HA -0.066 4.283 4.350 -0.002 0.000 0.264 245 E C 0.857 177.318 176.600 -0.232 0.000 1.020 245 E CA 0.658 56.992 56.400 -0.110 0.000 0.945 245 E CB 0.515 30.126 29.700 -0.148 0.000 0.942 245 E HN 0.935 nan 8.360 nan 0.000 0.449 246 W N 4.275 125.491 121.300 -0.140 0.000 2.358 246 W HA -0.275 4.384 4.660 -0.001 0.000 0.303 246 W C 1.634 178.070 176.519 -0.138 0.000 1.208 246 W CA 1.722 59.000 57.345 -0.112 0.000 1.274 246 W CB -1.123 28.327 29.460 -0.016 0.000 1.138 246 W HN 0.821 nan 8.180 nan 0.000 0.515 247 H N 1.141 119.570 119.070 -1.069 0.000 2.321 247 H HA -0.193 4.362 4.556 -0.002 0.000 0.295 247 H C 1.202 176.317 175.328 -0.355 0.000 1.102 247 H CA 2.052 57.522 56.048 -0.964 0.000 1.266 247 H CB -1.175 27.887 29.762 -1.168 0.000 1.363 247 H HN 0.224 nan 8.280 nan 0.000 0.492 248 N N 0.435 118.809 118.700 -0.543 0.000 2.480 248 N HA 0.004 4.742 4.740 -0.002 0.000 0.281 248 N C 0.445 175.810 175.510 -0.242 0.000 1.381 248 N CA 0.239 53.143 53.050 -0.243 0.000 0.903 248 N CB 0.107 38.515 38.487 -0.132 0.000 1.274 248 N HN 0.476 nan 8.380 nan 0.000 0.505 249 D N 0.207 120.473 120.400 -0.224 0.000 2.149 249 D HA -0.246 4.393 4.640 -0.002 0.000 0.198 249 D C 1.216 177.430 176.300 -0.143 0.000 0.990 249 D CA 1.413 55.311 54.000 -0.171 0.000 0.839 249 D CB 0.054 40.790 40.800 -0.107 0.000 0.948 249 D HN 0.291 nan 8.370 nan 0.000 0.460 250 K N 0.248 120.578 120.400 -0.116 0.000 2.001 250 K HA -0.107 4.211 4.320 -0.002 0.000 0.214 250 K C 2.616 179.142 176.600 -0.123 0.000 1.050 250 K CA 1.547 57.764 56.287 -0.117 0.000 0.934 250 K CB -0.131 32.315 32.500 -0.091 0.000 0.718 250 K HN 0.129 nan 8.250 nan 0.000 0.443 251 R N 0.725 121.164 120.500 -0.101 0.000 2.090 251 R HA 0.023 4.362 4.340 -0.002 0.000 0.228 251 R C 1.379 177.617 176.300 -0.103 0.000 1.110 251 R CA 0.377 56.425 56.100 -0.087 0.000 0.973 251 R CB -0.113 30.153 30.300 -0.056 0.000 0.869 251 R HN 0.049 nan 8.270 nan 0.000 0.440 255 D N 1.302 121.576 120.400 -0.210 0.000 2.183 255 D HA 0.002 4.641 4.640 -0.002 0.000 0.203 255 D C 1.853 178.104 176.300 -0.081 0.000 0.969 255 D CA 1.215 55.163 54.000 -0.087 0.000 0.842 255 D CB 0.196 40.977 40.800 -0.032 0.000 0.957 255 D HN 0.066 nan 8.370 nan 0.000 0.484 256 V N 0.908 120.746 119.914 -0.127 0.000 2.343 256 V HA -0.208 3.910 4.120 -0.002 0.000 0.247 256 V C 2.568 178.619 176.094 -0.071 0.000 1.051 256 V CA 1.454 63.697 62.300 -0.093 0.000 1.036 256 V CB -0.353 31.363 31.823 -0.179 0.000 0.654 256 V HN 0.123 nan 8.190 nan 0.000 0.451 257 R N -1.145 119.249 120.500 -0.177 0.000 2.081 257 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 257 R C 2.313 178.591 176.300 -0.036 0.000 1.131 257 R CA 2.016 58.013 56.100 -0.171 0.000 0.960 257 R CB -0.209 29.865 30.300 -0.377 0.000 0.856 257 R HN 0.537 nan 8.270 nan 0.000 0.436 258 Y N -0.038 120.263 120.300 0.003 0.000 2.347 258 Y HA 0.061 4.610 4.550 -0.002 0.000 0.294 258 Y C 2.131 178.039 175.900 0.012 0.000 1.117 258 Y CA 0.564 58.668 58.100 0.007 0.000 1.184 258 Y CB -0.313 38.146 38.460 -0.002 0.000 1.047 258 Y HN 0.119 nan 8.280 nan 0.000 0.546 259 Q N -0.330 119.562 119.800 0.155 0.000 2.331 259 Q HA 0.119 4.458 4.340 -0.002 0.000 0.203 259 Q C 1.508 177.556 176.000 0.079 0.000 0.944 259 Q CA 0.589 56.450 55.803 0.096 0.000 0.892 259 Q CB 0.034 28.811 28.738 0.065 0.000 0.983 259 Q HN 0.404 nan 8.270 nan 0.000 0.482 260 G N -0.442 108.408 108.800 0.084 0.000 2.574 260 G HA2 0.209 4.168 3.960 -0.002 0.000 0.248 260 G HA3 0.209 4.168 3.960 -0.002 0.000 0.248 260 G C 0.230 175.187 174.900 0.094 0.000 1.422 260 G CA -0.327 44.828 45.100 0.092 0.000 1.051 260 G HN 0.108 nan 8.290 nan 0.000 0.560 261 S N -1.423 114.337 115.700 0.100 0.000 2.847 261 S HA 0.342 4.811 4.470 -0.002 0.000 0.254 261 S C -0.333 174.325 174.600 0.096 0.000 1.039 261 S CA -0.176 58.075 58.200 0.084 0.000 1.113 261 S CB 0.917 64.150 63.200 0.056 0.000 1.092 261 S HN 0.301 nan 8.310 nan 0.000 0.620 262 V N 4.081 124.078 119.914 0.137 0.000 2.656 262 V HA 0.471 4.590 4.120 -0.002 0.000 0.307 262 V C -2.492 173.715 176.094 0.189 0.000 1.051 262 V CA -2.227 60.169 62.300 0.160 0.000 0.893 262 V CB 1.908 33.839 31.823 0.180 0.000 0.999 262 V HN 0.052 nan 8.190 nan 0.000 0.426 263 P HA 0.123 nan 4.420 nan 0.000 0.267 263 P C -0.710 176.700 177.300 0.184 0.000 1.200 263 P CA 0.157 63.353 63.100 0.159 0.000 0.772 263 P CB 0.732 32.538 31.700 0.177 0.000 0.855 264 V N 2.592 122.538 119.914 0.055 0.000 2.547 264 V HA 0.370 4.489 4.120 -0.002 0.000 0.299 264 V C 0.348 176.350 176.094 -0.152 0.000 1.040 264 V CA -0.320 61.967 62.300 -0.022 0.000 0.913 264 V CB 1.905 33.655 31.823 -0.121 0.000 0.992 264 V HN 0.807 nan 8.190 nan 0.000 0.449 265 C N 4.523 123.687 119.300 -0.226 0.000 2.547 265 C HA 0.991 5.449 4.460 -0.002 0.000 0.313 265 C C -0.018 174.805 174.990 -0.278 0.000 1.191 265 C CA 0.318 59.075 59.018 -0.435 0.000 1.474 265 C CB 0.288 27.393 27.740 -1.058 0.000 2.081 265 C HN 1.289 nan 8.230 nan 0.000 0.476 266 A N 3.079 125.746 122.820 -0.255 0.000 2.536 266 A HA 0.898 5.217 4.320 -0.002 0.000 0.293 266 A C 0.282 177.781 177.584 -0.142 0.000 1.119 266 A CA 0.197 52.136 52.037 -0.164 0.000 0.654 266 A CB 0.390 19.301 19.000 -0.147 0.000 1.291 266 A HN 2.462 nan 8.150 nan 0.000 0.439 267 G N -1.098 107.655 108.800 -0.079 0.000 2.624 267 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.190 267 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.190 267 G C 0.964 175.934 174.900 0.117 0.000 1.008 267 G CA 1.085 46.174 45.100 -0.019 0.000 0.731 267 G HN 1.545 nan 8.290 nan 0.000 0.478 268 Q N 0.263 120.104 119.800 0.069 0.000 2.291 268 Q HA 0.063 4.402 4.340 -0.002 0.000 0.205 268 Q C 1.667 177.749 176.000 0.137 0.000 0.970 268 Q CA 2.024 57.894 55.803 0.111 0.000 0.876 268 Q CB -0.402 28.330 28.738 -0.009 0.000 0.935 268 Q HN 0.339 nan 8.270 nan 0.000 0.455 269 T N 0.701 115.261 114.554 0.011 0.000 3.107 269 T HA 0.092 4.440 4.350 -0.002 0.000 0.249 269 T C -0.086 174.395 174.700 -0.365 0.000 1.096 269 T CA -0.089 61.927 62.100 -0.141 0.000 1.012 269 T CB 0.185 68.996 68.868 -0.096 0.000 0.977 269 T HN 0.253 nan 8.240 nan 0.000 0.527 270 E N 0.683 120.784 120.200 -0.166 0.000 2.373 270 E HA 0.236 4.585 4.350 -0.002 0.000 0.263 270 E C 0.089 176.612 176.600 -0.129 0.000 1.073 270 E CA -0.262 56.053 56.400 -0.142 0.000 0.894 270 E CB 0.638 30.342 29.700 0.006 0.000 1.008 270 E HN 0.214 nan 8.360 nan 0.000 0.420 271 F N -0.045 119.953 119.950 0.081 0.000 2.619 271 F HA -0.020 4.505 4.527 -0.002 0.000 0.293 271 F C 1.384 177.348 175.800 0.274 0.000 1.119 271 F CA 0.164 58.209 58.000 0.075 0.000 1.445 271 F CB 0.311 39.312 39.000 0.002 0.000 1.119 271 F HN 0.283 nan 8.300 nan 0.000 0.573 272 S N -1.620 114.349 115.700 0.450 0.000 2.705 272 S HA 0.720 5.189 4.470 -0.002 0.000 0.280 272 S C 0.673 175.237 174.600 -0.060 0.000 1.174 272 S CA -0.356 58.072 58.200 0.381 0.000 0.823 272 S CB 1.145 64.534 63.200 0.316 0.000 1.162 272 S HN -0.032 nan 8.310 nan 0.000 0.487 273 A N 1.159 123.902 122.820 -0.127 0.000 1.969 273 A HA 0.099 4.417 4.320 -0.002 0.000 0.218 273 A C 2.122 179.561 177.584 -0.242 0.000 1.169 273 A CA 1.898 53.705 52.037 -0.383 0.000 0.635 273 A CB -1.484 17.380 19.000 -0.225 0.000 0.810 273 A HN 0.806 nan 8.150 nan 0.000 0.445 274 S N -0.250 115.398 115.700 -0.086 0.000 2.370 274 S HA -0.092 4.376 4.470 -0.002 0.000 0.226 274 S C 2.051 176.605 174.600 -0.077 0.000 1.033 274 S CA 1.196 59.367 58.200 -0.050 0.000 1.011 274 S CB -0.606 62.608 63.200 0.023 0.000 0.852 274 S HN 0.768 nan 8.310 nan 0.000 0.457 275 G N 0.278 109.038 108.800 -0.066 0.000 2.422 275 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 275 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 275 G C 1.536 176.335 174.900 -0.168 0.000 1.146 275 G CA 1.100 46.159 45.100 -0.069 0.000 0.769 275 G HN 0.575 nan 8.290 nan 0.000 0.547 276 C N 0.065 119.187 119.300 -0.296 0.000 2.435 276 C HA 0.111 4.570 4.460 -0.002 0.000 0.279 276 C C 2.801 177.596 174.990 -0.325 0.000 1.321 276 C CA 0.598 59.396 59.018 -0.366 0.000 1.752 276 C CB -0.607 26.777 27.740 -0.595 0.000 1.959 276 C HN 0.438 nan 8.230 nan 0.000 0.500 277 R N 1.561 121.900 120.500 -0.268 0.000 2.081 277 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 277 R C 1.423 177.583 176.300 -0.232 0.000 1.131 277 R CA 1.896 57.860 56.100 -0.227 0.000 0.960 277 R CB -0.817 29.426 30.300 -0.095 0.000 0.856 277 R HN 0.443 nan 8.270 nan 0.000 0.436 278 D N 0.776 121.079 120.400 -0.161 0.000 2.144 278 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 278 D C 0.924 177.122 176.300 -0.171 0.000 0.984 278 D CA 0.437 54.362 54.000 -0.124 0.000 0.834 278 D CB -0.217 40.537 40.800 -0.076 0.000 0.955 278 D HN 0.042 nan 8.370 nan 0.000 0.465 282 T N -0.083 114.413 114.554 -0.097 0.000 2.995 282 T HA 0.231 4.579 4.350 -0.002 0.000 0.269 282 T C 1.400 176.075 174.700 -0.043 0.000 1.091 282 T CA 1.318 63.383 62.100 -0.058 0.000 1.128 282 T CB -0.204 68.613 68.868 -0.085 0.000 0.891 282 T HN 0.604 nan 8.240 nan 0.000 0.492 283 G N 0.680 109.432 108.800 -0.080 0.000 2.137 283 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.237 283 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.237 283 G C 0.864 175.656 174.900 -0.180 0.000 1.002 283 G CA 0.284 45.358 45.100 -0.043 0.000 0.702 283 G HN 0.682 nan 8.290 nan 0.000 0.515 284 A N -0.626 122.071 122.820 -0.204 0.000 2.119 284 A HA 0.581 4.900 4.320 -0.002 0.000 0.217 284 A C 1.292 178.734 177.584 -0.236 0.000 1.153 284 A CA 1.509 53.401 52.037 -0.242 0.000 0.692 284 A CB -0.245 18.634 19.000 -0.203 0.000 0.799 284 A HN 1.683 nan 8.150 nan 0.000 0.458 285 I N -5.976 114.469 120.570 -0.209 0.000 2.969 285 I HA 0.622 4.791 4.170 -0.002 0.000 0.307 285 I C -0.775 175.256 176.117 -0.144 0.000 1.149 285 I CA -0.814 60.372 61.300 -0.191 0.000 1.008 285 I CB 1.900 39.768 38.000 -0.220 0.000 1.232 285 I HN -0.118 nan 8.210 nan 0.000 0.435 286 D N 1.785 122.110 120.400 -0.124 0.000 2.380 286 D HA 0.241 4.880 4.640 -0.002 0.000 0.212 286 D C -0.171 176.062 176.300 -0.112 0.000 1.021 286 D CA 0.743 54.702 54.000 -0.068 0.000 0.884 286 D CB 1.016 41.812 40.800 -0.005 0.000 1.001 286 D HN 0.301 nan 8.370 nan 0.000 0.506 287 V N 0.339 120.120 119.914 -0.222 0.000 2.841 287 V HA 0.339 4.458 4.120 -0.002 0.000 0.310 287 V C -1.010 174.872 176.094 -0.353 0.000 1.090 287 V CA -1.243 60.867 62.300 -0.316 0.000 0.930 287 V CB 2.272 33.758 31.823 -0.563 0.000 1.014 287 V HN 0.086 nan 8.190 nan 0.000 0.425 288 C N 4.649 123.773 119.300 -0.293 0.000 2.298 288 C HA 0.587 5.046 4.460 -0.002 0.000 0.323 288 C C 0.652 175.533 174.990 -0.183 0.000 1.284 288 C CA -0.520 58.346 59.018 -0.253 0.000 1.577 288 C CB 0.221 27.799 27.740 -0.269 0.000 2.249 288 C HN 0.996 nan 8.230 nan 0.000 0.497 289 N N 4.421 123.047 118.700 -0.124 0.000 2.458 289 N HA 0.087 4.826 4.740 -0.002 0.000 0.274 289 N C -0.389 175.186 175.510 0.108 0.000 1.242 289 N CA -0.597 52.457 53.050 0.007 0.000 0.904 289 N CB -0.336 38.138 38.487 -0.021 0.000 1.206 289 N HN 0.585 nan 8.380 nan 0.000 0.510 290 F N 2.057 121.954 119.950 -0.089 0.000 2.604 290 F HA -0.012 4.514 4.527 -0.001 0.000 0.390 290 F C 0.410 176.183 175.800 -0.044 0.000 1.053 290 F CA 0.076 58.038 58.000 -0.064 0.000 1.256 290 F CB 0.468 39.358 39.000 -0.184 0.000 0.996 290 F HN 0.135 nan 8.300 nan 0.000 0.564 291 D N 3.987 124.214 120.400 -0.289 0.000 2.443 291 D HA 0.122 4.761 4.640 -0.002 0.000 0.221 291 D C 1.042 177.154 176.300 -0.313 0.000 1.097 291 D CA 0.290 54.098 54.000 -0.320 0.000 0.865 291 D CB 1.061 41.936 40.800 0.125 0.000 1.034 291 D HN 0.565 nan 8.370 nan 0.000 0.511 292 S N 2.111 117.688 115.700 -0.205 0.000 2.387 292 S HA -0.258 4.211 4.470 -0.002 0.000 0.230 292 S C 1.845 176.489 174.600 0.075 0.000 1.035 292 S CA 1.532 59.722 58.200 -0.015 0.000 1.014 292 S CB -0.484 62.776 63.200 0.100 0.000 0.836 292 S HN 0.418 nan 8.310 nan 0.000 0.466 293 S N -1.519 114.257 115.700 0.125 0.000 2.507 293 S HA 0.005 4.474 4.470 -0.002 0.000 0.235 293 S C 1.130 175.872 174.600 0.237 0.000 0.988 293 S CA 0.389 58.672 58.200 0.140 0.000 0.944 293 S CB -0.592 62.658 63.200 0.082 0.000 0.762 293 S HN 0.760 nan 8.310 nan 0.000 0.526 294 W N 1.762 123.060 121.300 -0.003 0.000 2.998 294 W HA 0.518 5.177 4.660 -0.002 0.000 0.336 294 W C 0.305 176.832 176.519 0.013 0.000 1.112 294 W CA -0.991 56.363 57.345 0.015 0.000 1.682 294 W CB 0.222 29.682 29.460 0.001 0.000 1.065 294 W HN 0.252 nan 8.180 nan 0.000 0.570 295 S N -0.551 115.219 115.700 0.117 0.000 2.902 295 S HA 0.438 4.907 4.470 -0.002 0.000 0.250 295 S C 0.894 175.648 174.600 0.255 0.000 1.046 295 S CA 0.182 58.429 58.200 0.079 0.000 1.069 295 S CB 0.528 63.559 63.200 -0.281 0.000 0.967 295 S HN 0.256 nan 8.310 nan 0.000 0.530 296 G N 1.008 109.983 108.800 0.291 0.000 2.176 296 G HA2 0.194 4.153 3.960 -0.002 0.000 0.232 296 G HA3 0.194 4.153 3.960 -0.002 0.000 0.232 296 G C 0.650 175.870 174.900 0.534 0.000 0.986 296 G CA -0.098 45.280 45.100 0.463 0.000 0.643 296 G HN 1.545 nan 8.290 nan 0.000 0.522 297 G N -0.869 108.128 108.800 0.327 0.000 2.728 297 G HA2 0.136 4.095 3.960 -0.002 0.000 0.294 297 G HA3 0.136 4.095 3.960 -0.002 0.000 0.294 297 G C -0.933 174.081 174.900 0.190 0.000 1.342 297 G CA 0.239 45.505 45.100 0.276 0.000 0.866 297 G HN 0.561 nan 8.290 nan 0.000 0.534 298 P HA -0.087 nan 4.420 nan 0.000 0.216 298 P C 2.160 179.343 177.300 -0.194 0.000 1.153 298 P CA 2.737 65.667 63.100 -0.284 0.000 0.858 298 P CB -0.137 31.153 31.700 -0.684 0.000 0.789 299 T N -0.770 113.796 114.554 0.021 0.000 2.699 299 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 299 T C 1.825 176.369 174.700 -0.260 0.000 1.036 299 T CA 1.887 63.922 62.100 -0.110 0.000 1.147 299 T CB -0.929 67.761 68.868 -0.297 0.000 0.862 299 T HN 0.084 nan 8.240 nan 0.000 0.446 300 A N -0.089 122.659 122.820 -0.119 0.000 1.897 300 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 300 A C 2.052 179.787 177.584 0.251 0.000 1.181 300 A CA 1.327 53.397 52.037 0.055 0.000 0.620 300 A CB -1.129 18.105 19.000 0.390 0.000 0.821 300 A HN 0.691 nan 8.150 nan 0.000 0.443 301 W N 0.647 122.012 121.300 0.107 0.000 2.338 301 W HA -0.161 4.498 4.660 -0.001 0.000 0.304 301 W C 1.760 178.256 176.519 -0.038 0.000 1.212 301 W CA 1.926 59.360 57.345 0.149 0.000 1.264 301 W CB -0.211 29.238 29.460 -0.019 0.000 1.142 301 W HN 0.259 nan 8.180 nan 0.000 0.512 302 L N 0.182 121.479 121.223 0.125 0.000 2.131 302 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 302 L C 2.613 179.403 176.870 -0.134 0.000 1.092 302 L CA 1.343 56.161 54.840 -0.037 0.000 0.759 302 L CB -0.713 41.236 42.059 -0.184 0.000 0.903 302 L HN -0.040 nan 8.230 nan 0.000 0.435 303 R N -0.832 119.581 120.500 -0.145 0.000 2.066 303 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 303 R C 2.292 178.465 176.300 -0.212 0.000 1.131 303 R CA 1.820 57.823 56.100 -0.163 0.000 0.955 303 R CB -0.595 29.600 30.300 -0.176 0.000 0.851 303 R HN 0.283 nan 8.270 nan 0.000 0.432 304 T N 1.024 115.397 114.554 -0.302 0.000 2.720 304 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 304 T C 1.932 176.381 174.700 -0.419 0.000 1.037 304 T CA 1.449 63.281 62.100 -0.446 0.000 1.144 304 T CB -0.277 68.165 68.868 -0.709 0.000 0.864 304 T HN 0.386 nan 8.240 nan 0.000 0.444 305 A N 1.572 124.088 122.820 -0.507 0.000 1.883 305 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 305 A C 2.676 180.243 177.584 -0.029 0.000 1.186 305 A CA 2.019 53.850 52.037 -0.344 0.000 0.624 305 A CB -1.211 17.569 19.000 -0.366 0.000 0.822 305 A HN 0.524 nan 8.150 nan 0.000 0.444 306 A N -0.429 122.338 122.820 -0.089 0.000 1.902 306 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 306 A C 1.951 179.488 177.584 -0.079 0.000 1.181 306 A CA 1.810 53.802 52.037 -0.074 0.000 0.623 306 A CB -0.561 18.396 19.000 -0.073 0.000 0.818 306 A HN 0.406 nan 8.150 nan 0.000 0.443 307 I N 0.301 120.822 120.570 -0.082 0.000 2.179 307 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 307 I C 2.919 179.069 176.117 0.055 0.000 1.088 307 I CA 0.994 62.283 61.300 -0.018 0.000 1.357 307 I CB -1.168 36.805 38.000 -0.045 0.000 1.051 307 I HN 0.313 nan 8.210 nan 0.000 0.409 308 A N 0.340 123.154 122.820 -0.010 0.000 1.927 308 A HA -0.315 4.004 4.320 -0.002 0.000 0.220 308 A C 2.488 180.083 177.584 0.019 0.000 1.185 308 A CA 3.033 55.090 52.037 0.033 0.000 0.639 308 A CB -1.551 17.473 19.000 0.040 0.000 0.820 308 A HN 0.566 nan 8.150 nan 0.000 0.451 309 T N -1.574 112.896 114.554 -0.140 0.000 2.833 309 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 309 T C 1.915 176.528 174.700 -0.146 0.000 1.054 309 T CA 2.070 64.002 62.100 -0.280 0.000 1.135 309 T CB -0.883 67.752 68.868 -0.389 0.000 0.869 309 T HN 0.812 nan 8.240 nan 0.000 0.466 310 S N -0.362 115.272 115.700 -0.110 0.000 2.515 310 S HA 0.047 4.516 4.470 -0.002 0.000 0.231 310 S C 1.359 175.821 174.600 -0.229 0.000 0.987 310 S CA -0.016 58.079 58.200 -0.176 0.000 0.936 310 S CB -0.694 62.372 63.200 -0.225 0.000 0.766 310 S HN 0.636 nan 8.310 nan 0.000 0.528 311 Y N 1.262 121.508 120.300 -0.090 0.000 2.467 311 Y HA 0.274 4.823 4.550 -0.002 0.000 0.250 311 Y C 0.168 176.033 175.900 -0.059 0.000 1.155 311 Y CA -0.512 57.546 58.100 -0.070 0.000 1.249 311 Y CB 0.301 38.715 38.460 -0.076 0.000 1.146 311 Y HN 0.110 nan 8.280 nan 0.000 0.524 312 D N -0.254 120.179 120.400 0.055 0.000 2.945 312 D HA -0.152 4.487 4.640 -0.002 0.000 0.225 312 D C -0.639 175.690 176.300 0.048 0.000 1.158 312 D CA 0.516 54.531 54.000 0.025 0.000 0.805 312 D CB -1.349 39.465 40.800 0.023 0.000 1.098 312 D HN 0.003 nan 8.370 nan 0.000 0.426 313 V N 0.598 120.550 119.914 0.062 0.000 2.481 313 V HA 0.200 4.319 4.120 -0.002 0.000 0.286 313 V C 1.027 177.163 176.094 0.070 0.000 1.042 313 V CA -0.491 61.824 62.300 0.026 0.000 0.928 313 V CB 1.979 33.777 31.823 -0.042 0.000 0.986 313 V HN 0.010 nan 8.190 nan 0.000 0.462 317 H N -0.108 119.081 119.070 0.198 0.000 3.163 317 H HA 0.212 4.767 4.556 -0.002 0.000 0.322 317 H C -1.337 174.054 175.328 0.104 0.000 1.047 317 H CA -0.463 55.699 56.048 0.189 0.000 1.418 317 H CB 0.978 30.746 29.762 0.009 0.000 2.016 317 H HN 0.742 nan 8.280 nan 0.000 0.454 318 H N 5.811 124.962 119.070 0.136 0.000 3.091 318 H HA 0.035 4.589 4.556 -0.002 0.000 0.289 318 H C 0.547 175.947 175.328 0.121 0.000 0.995 318 H CA 1.228 57.336 56.048 0.100 0.000 1.461 318 H CB 0.608 30.395 29.762 0.041 0.000 1.510 318 H HN 0.926 nan 8.280 nan 0.000 0.546 319 E N 3.615 123.576 120.200 -0.398 0.000 3.574 319 E HA -0.362 3.987 4.350 -0.002 0.000 0.379 319 E C -0.351 175.998 176.600 -0.419 0.000 1.582 319 E CA 1.148 57.215 56.400 -0.555 0.000 1.849 319 E CB -0.833 28.395 29.700 -0.788 0.000 1.717 319 E HN 0.792 nan 8.360 nan 0.000 0.433 320 E N -0.036 119.928 120.200 -0.394 0.000 2.228 320 E HA -0.179 4.170 4.350 -0.002 0.000 0.213 320 E C -1.395 174.901 176.600 -0.507 0.000 1.282 320 E CA 1.120 57.313 56.400 -0.345 0.000 0.707 320 E CB -1.186 28.377 29.700 -0.229 0.000 1.150 320 E HN 0.515 nan 8.360 nan 0.000 0.362 321 P HA -0.256 nan 4.420 nan 0.000 0.218 321 P C 1.596 178.524 177.300 -0.620 0.000 1.148 321 P CA 1.524 64.091 63.100 -0.888 0.000 0.822 321 P CB 0.065 30.758 31.700 -1.679 0.000 0.784 322 Q N 0.018 119.571 119.800 -0.412 0.000 2.297 322 Q HA -0.088 4.251 4.340 -0.002 0.000 0.208 322 Q C 1.833 177.976 176.000 0.239 0.000 0.981 322 Q CA 1.414 57.204 55.803 -0.022 0.000 0.876 322 Q CB -1.313 27.239 28.738 -0.309 0.000 0.921 322 Q HN 0.264 nan 8.270 nan 0.000 0.446 323 V N 0.630 120.511 119.914 -0.055 0.000 3.371 323 V HA -0.028 4.091 4.120 -0.002 0.000 0.246 323 V C 2.254 178.232 176.094 -0.194 0.000 1.303 323 V CA 1.272 63.566 62.300 -0.010 0.000 1.156 323 V CB 0.412 32.177 31.823 -0.097 0.000 0.929 323 V HN 0.529 nan 8.190 nan 0.000 0.459 324 S N 0.839 116.227 115.700 -0.519 0.000 2.402 324 S HA -0.219 4.250 4.470 -0.002 0.000 0.229 324 S C 2.092 176.487 174.600 -0.342 0.000 1.021 324 S CA 2.082 59.854 58.200 -0.714 0.000 0.974 324 S CB -1.063 61.592 63.200 -0.909 0.000 0.800 324 S HN 0.823 nan 8.310 nan 0.000 0.484 325 T N 0.034 114.462 114.554 -0.209 0.000 2.720 325 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 325 T C 1.795 176.445 174.700 -0.084 0.000 1.037 325 T CA 1.609 63.624 62.100 -0.141 0.000 1.144 325 T CB -1.058 67.758 68.868 -0.087 0.000 0.864 325 T HN 0.588 nan 8.240 nan 0.000 0.444 326 H N 1.103 120.225 119.070 0.087 0.000 2.363 326 H HA 0.193 4.748 4.556 -0.002 0.000 0.301 326 H C 2.477 177.986 175.328 0.303 0.000 1.074 326 H CA 1.307 57.495 56.048 0.234 0.000 1.354 326 H CB -0.263 29.622 29.762 0.205 0.000 1.397 326 H HN 0.314 nan 8.280 nan 0.000 0.516 327 L N 0.440 121.784 121.223 0.202 0.000 1.989 327 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 327 L C 2.727 179.508 176.870 -0.147 0.000 1.071 327 L CA 1.017 55.704 54.840 -0.255 0.000 0.749 327 L CB -0.500 40.903 42.059 -1.093 0.000 0.890 327 L HN 0.153 nan 8.230 nan 0.000 0.431 328 L N -0.608 120.518 121.223 -0.161 0.000 2.017 328 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 328 L C 2.840 179.789 176.870 0.132 0.000 1.073 328 L CA 1.223 56.090 54.840 0.044 0.000 0.745 328 L CB -0.739 41.325 42.059 0.007 0.000 0.894 328 L HN 0.258 nan 8.230 nan 0.000 0.432 329 A N 0.089 122.979 122.820 0.117 0.000 1.972 329 A HA -0.213 4.105 4.320 -0.002 0.000 0.219 329 A C 2.513 180.286 177.584 0.314 0.000 1.169 329 A CA 1.885 54.015 52.037 0.155 0.000 0.635 329 A CB -0.665 18.342 19.000 0.011 0.000 0.810 329 A HN 0.544 nan 8.150 nan 0.000 0.446 330 S N -0.826 115.098 115.700 0.374 0.000 2.419 330 S HA -0.074 4.395 4.470 -0.002 0.000 0.233 330 S C 0.894 175.728 174.600 0.389 0.000 1.016 330 S CA 0.532 58.990 58.200 0.430 0.000 0.974 330 S CB -0.262 63.211 63.200 0.455 0.000 0.786 330 S HN 0.538 nan 8.310 nan 0.000 0.492 331 Q N 1.693 121.684 119.800 0.319 0.000 2.235 331 Q HA 0.345 4.684 4.340 -0.002 0.000 0.250 331 Q C -1.885 174.144 176.000 0.048 0.000 0.909 331 Q CA -2.471 53.481 55.803 0.247 0.000 0.910 331 Q CB 1.097 29.953 28.738 0.196 0.000 1.223 331 Q HN 0.207 nan 8.270 nan 0.000 0.432 332 P HA -0.143 nan 4.420 nan 0.000 0.222 332 P C 0.485 177.534 177.300 -0.417 0.000 1.147 332 P CA 1.480 63.961 63.100 -1.032 0.000 0.790 332 P CB 0.257 31.584 31.700 -0.620 0.000 0.780 333 H N -1.563 117.352 119.070 -0.259 0.000 2.542 333 H HA 0.421 4.976 4.556 -0.002 0.000 0.283 333 H C 0.731 176.051 175.328 -0.014 0.000 1.059 333 H CA -0.796 55.181 56.048 -0.119 0.000 1.162 333 H CB -1.023 28.684 29.762 -0.093 0.000 1.539 333 H HN -0.102 nan 8.280 nan 0.000 0.543 334 G N 0.940 109.699 108.800 -0.067 0.000 2.483 334 G HA2 0.302 4.260 3.960 -0.002 0.000 0.248 334 G HA3 0.302 4.260 3.960 -0.002 0.000 0.248 334 G C 0.729 175.676 174.900 0.077 0.000 1.248 334 G CA 0.403 45.508 45.100 0.009 0.000 0.838 334 G HN 0.479 nan 8.290 nan 0.000 0.566 335 T N -0.442 114.183 114.554 0.118 0.000 3.422 335 T HA 0.434 4.783 4.350 -0.002 0.000 0.192 335 T C 0.687 175.461 174.700 0.124 0.000 0.857 335 T CA -0.041 62.153 62.100 0.157 0.000 1.400 335 T CB 0.043 69.084 68.868 0.289 0.000 1.864 335 T HN 0.318 nan 8.240 nan 0.000 0.415 336 I N 1.356 122.021 120.570 0.157 0.000 2.730 336 I HA 0.684 4.853 4.170 -0.002 0.000 0.298 336 I C -0.395 175.740 176.117 0.030 0.000 1.089 336 I CA -1.602 59.729 61.300 0.052 0.000 1.041 336 I CB 2.187 40.170 38.000 -0.029 0.000 1.235 336 I HN 0.648 nan 8.210 nan 0.000 0.423 337 A N 4.565 127.342 122.820 -0.071 0.000 2.282 337 A HA 0.793 5.112 4.320 -0.002 0.000 0.319 337 A C -0.639 176.818 177.584 -0.212 0.000 1.121 337 A CA -0.378 51.566 52.037 -0.154 0.000 0.836 337 A CB 0.715 19.583 19.000 -0.220 0.000 1.146 337 A HN 0.783 nan 8.150 nan 0.000 0.494 338 E N -0.528 119.492 120.200 -0.300 0.000 2.343 338 E HA 0.590 4.939 4.350 -0.002 0.000 0.270 338 E C -0.945 175.331 176.600 -0.540 0.000 0.895 338 E CA -0.868 55.319 56.400 -0.355 0.000 0.767 338 E CB 1.766 31.302 29.700 -0.274 0.000 1.248 338 E HN 0.961 nan 8.360 nan 0.000 0.440 339 C N -0.597 118.405 119.300 -0.498 0.000 3.323 339 C HA 0.768 5.227 4.460 -0.002 0.000 0.324 339 C C -1.067 173.741 174.990 -0.303 0.000 1.428 339 C CA -0.905 57.803 59.018 -0.517 0.000 1.368 339 C CB 0.143 27.587 27.740 -0.493 0.000 1.731 339 C HN 0.695 nan 8.230 nan 0.000 0.455 340 F N 0.183 120.226 119.950 0.154 0.000 2.457 340 F HA 0.484 5.010 4.527 -0.002 0.000 0.330 340 F C 1.077 177.149 175.800 0.454 0.000 1.069 340 F CA -0.262 57.894 58.000 0.261 0.000 1.009 340 F CB 0.398 39.543 39.000 0.242 0.000 1.276 340 F HN 0.794 nan 8.300 nan 0.000 0.492 341 H N 2.597 121.981 119.070 0.523 0.000 2.732 341 H HA 0.101 4.656 4.556 -0.002 0.000 0.351 341 H C -1.881 173.506 175.328 0.098 0.000 1.090 341 H CA -1.374 54.873 56.048 0.332 0.000 1.431 341 H CB 1.550 31.534 29.762 0.370 0.000 1.447 341 H HN 0.199 nan 8.280 nan 0.000 0.582 342 P HA -0.182 nan 4.420 nan 0.000 0.218 342 P C 0.741 177.966 177.300 -0.126 0.000 1.152 342 P CA 1.637 64.323 63.100 -0.690 0.000 0.857 342 P CB 0.288 31.366 31.700 -1.036 0.000 0.787 343 D N -2.093 118.385 120.400 0.130 0.000 2.264 343 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 343 D C 1.941 178.269 176.300 0.046 0.000 0.966 343 D CA 0.750 54.822 54.000 0.121 0.000 0.864 343 D CB -0.291 40.612 40.800 0.171 0.000 0.933 343 D HN 0.081 nan 8.370 nan 0.000 0.499 344 R N 0.245 120.807 120.500 0.103 0.000 2.282 344 R HA 0.041 4.380 4.340 -0.002 0.000 0.195 344 R C -0.691 175.545 176.300 -0.108 0.000 0.909 344 R CA 0.270 56.347 56.100 -0.039 0.000 1.039 344 R CB 0.619 30.923 30.300 0.005 0.000 1.015 344 R HN 0.018 nan 8.270 nan 0.000 0.513 345 D N 0.172 120.621 120.400 0.080 0.000 2.479 345 D HA 0.188 4.826 4.640 -0.002 0.000 0.246 345 D C -1.970 174.429 176.300 0.164 0.000 1.336 345 D CA -1.771 52.297 54.000 0.114 0.000 0.967 345 D CB 2.118 43.178 40.800 0.433 0.000 1.275 345 D HN -0.100 nan 8.370 nan 0.000 0.577 346 P HA -0.027 nan 4.420 nan 0.000 0.227 346 P C 1.208 178.476 177.300 -0.053 0.000 1.161 346 P CA 0.260 63.296 63.100 -0.107 0.000 0.788 346 P CB 0.217 31.763 31.700 -0.257 0.000 0.822 347 F N -0.615 119.367 119.950 0.054 0.000 2.084 347 F HA -0.075 4.451 4.527 -0.002 0.000 0.296 347 F C 2.784 178.549 175.800 -0.057 0.000 1.111 347 F CA 0.393 58.345 58.000 -0.080 0.000 1.224 347 F CB -1.935 37.006 39.000 -0.099 0.000 0.991 347 F HN 0.010 nan 8.300 nan 0.000 0.471 348 W N -0.286 121.047 121.300 0.054 0.000 2.342 348 W HA -0.245 4.414 4.660 -0.002 0.000 0.297 348 W C 1.402 177.667 176.519 -0.424 0.000 1.213 348 W CA 1.441 58.636 57.345 -0.250 0.000 1.251 348 W CB -0.621 28.566 29.460 -0.456 0.000 1.136 348 W HN 0.135 nan 8.180 nan 0.000 0.526 349 W N 0.794 122.013 121.300 -0.135 0.000 3.139 349 W HA 0.112 4.771 4.660 -0.002 0.000 0.260 349 W C 0.771 177.081 176.519 -0.349 0.000 1.312 349 W CA 0.025 57.190 57.345 -0.299 0.000 1.606 349 W CB -0.449 28.919 29.460 -0.153 0.000 1.118 349 W HN -0.297 nan 8.180 nan 0.000 0.675 353 T N -0.600 113.870 114.554 -0.138 0.000 3.100 353 T HA 0.027 4.376 4.350 -0.002 0.000 0.253 353 T C 0.778 175.444 174.700 -0.056 0.000 1.118 353 T CA 0.670 62.716 62.100 -0.089 0.000 1.058 353 T CB -0.277 68.579 68.868 -0.020 0.000 0.953 353 T HN 0.657 nan 8.240 nan 0.000 0.515 354 N N 0.759 119.445 118.700 -0.024 0.000 2.480 354 N HA 0.150 4.889 4.740 -0.002 0.000 0.281 354 N C -0.488 175.047 175.510 0.042 0.000 1.381 354 N CA -0.587 52.488 53.050 0.041 0.000 0.903 354 N CB -0.116 38.448 38.487 0.128 0.000 1.274 354 N HN 0.242 nan 8.380 nan 0.000 0.505 355 R N 1.803 122.198 120.500 -0.175 0.000 2.449 355 R HA 0.182 4.521 4.340 -0.002 0.000 0.296 355 R C -1.730 174.509 176.300 -0.102 0.000 1.047 355 R CA -0.854 55.061 56.100 -0.309 0.000 1.018 355 R CB 0.342 30.208 30.300 -0.724 0.000 0.962 355 R HN 0.322 nan 8.270 nan 0.000 0.428 356 P HA 0.004 nan 4.420 nan 0.000 0.270 356 P C -0.858 176.444 177.300 0.003 0.000 1.223 356 P CA -0.270 62.852 63.100 0.038 0.000 0.785 356 P CB 0.662 32.409 31.700 0.078 0.000 0.923 357 K N 1.926 122.334 120.400 0.015 0.000 2.234 357 K HA 0.286 4.605 4.320 -0.002 0.000 0.282 357 K C -0.309 176.315 176.600 0.039 0.000 1.039 357 K CA -0.373 55.930 56.287 0.026 0.000 0.928 357 K CB -0.207 32.309 32.500 0.026 0.000 1.039 357 K HN 0.357 nan 8.250 nan 0.000 0.470 358 L N 4.285 125.546 121.223 0.063 0.000 2.499 358 L HA 0.138 4.477 4.340 -0.002 0.000 0.273 358 L C 0.455 177.355 176.870 0.051 0.000 1.195 358 L CA 0.322 55.201 54.840 0.065 0.000 0.882 358 L CB 0.222 42.342 42.059 0.103 0.000 1.133 358 L HN 0.718 nan 8.230 nan 0.000 0.483 359 N N 3.148 121.868 118.700 0.033 0.000 2.410 359 N HA 0.196 4.935 4.740 -0.002 0.000 0.287 359 N C -0.475 175.049 175.510 0.023 0.000 1.044 359 N CA -0.574 52.492 53.050 0.026 0.000 0.881 359 N CB 0.799 39.294 38.487 0.013 0.000 1.405 359 N HN 0.703 nan 8.380 nan 0.000 0.490 360 N N 2.387 121.106 118.700 0.032 0.000 2.725 360 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 360 N C 0.647 176.176 175.510 0.032 0.000 1.103 360 N CA 0.544 53.612 53.050 0.031 0.000 0.707 360 N CB -0.870 37.627 38.487 0.017 0.000 1.043 360 N HN 0.964 nan 8.380 nan 0.000 0.553 361 G N -1.954 106.872 108.800 0.044 0.000 2.184 361 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.264 361 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.264 361 G C 0.191 175.094 174.900 0.005 0.000 0.975 361 G CA 0.835 45.956 45.100 0.035 0.000 0.642 361 G HN 0.420 nan 8.290 nan 0.000 0.536 362 T N 0.298 114.853 114.554 0.002 0.000 2.925 362 T HA 0.658 5.007 4.350 -0.002 0.000 0.285 362 T C -0.160 174.532 174.700 -0.013 0.000 1.021 362 T CA -0.325 61.765 62.100 -0.018 0.000 1.042 362 T CB 2.253 71.105 68.868 -0.028 0.000 1.037 362 T HN 0.589 nan 8.240 nan 0.000 0.481 363 L N 2.240 123.445 121.223 -0.031 0.000 2.333 363 L HA 0.601 4.940 4.340 -0.002 0.000 0.280 363 L C -0.702 176.125 176.870 -0.072 0.000 1.004 363 L CA -0.375 54.453 54.840 -0.019 0.000 0.820 363 L CB 1.505 43.570 42.059 0.009 0.000 1.247 363 L HN 0.595 nan 8.230 nan 0.000 0.416 364 T N 5.502 120.011 114.554 -0.074 0.000 2.771 364 T HA 0.460 4.809 4.350 -0.002 0.000 0.281 364 T C -0.267 174.341 174.700 -0.153 0.000 0.982 364 T CA -0.546 61.464 62.100 -0.149 0.000 0.978 364 T CB 1.327 70.123 68.868 -0.119 0.000 0.930 364 T HN 0.268 nan 8.240 nan 0.000 0.447 365 L N 3.382 124.419 121.223 -0.311 0.000 2.350 365 L HA 0.419 4.758 4.340 -0.002 0.000 0.275 365 L C 1.339 178.125 176.870 -0.139 0.000 1.099 365 L CA -0.197 54.477 54.840 -0.278 0.000 0.808 365 L CB 1.075 42.792 42.059 -0.570 0.000 1.149 365 L HN 0.862 nan 8.230 nan 0.000 0.442 366 S N 1.105 116.811 115.700 0.011 0.000 2.652 366 S HA 0.198 4.667 4.470 -0.002 0.000 0.267 366 S C 0.365 175.107 174.600 0.236 0.000 1.201 366 S CA -0.571 57.680 58.200 0.085 0.000 0.996 366 S CB 0.953 64.185 63.200 0.053 0.000 1.054 366 S HN 0.558 nan 8.310 nan 0.000 0.561 367 D N 0.095 120.597 120.400 0.169 0.000 2.325 367 D HA 0.186 4.824 4.640 -0.002 0.000 0.225 367 D C -0.040 176.277 176.300 0.028 0.000 1.096 367 D CA -0.032 54.055 54.000 0.146 0.000 0.844 367 D CB -0.057 40.801 40.800 0.097 0.000 0.925 367 D HN 0.257 nan 8.370 nan 0.000 0.513 368 R N 1.624 122.133 120.500 0.015 0.000 2.522 368 R HA 0.131 4.470 4.340 -0.002 0.000 0.284 368 R C -2.290 173.943 176.300 -0.113 0.000 1.032 368 R CA -1.309 54.762 56.100 -0.048 0.000 1.049 368 R CB -0.289 29.974 30.300 -0.061 0.000 0.956 368 R HN 0.015 nan 8.270 nan 0.000 0.422 369 P HA 0.005 nan 4.420 nan 0.000 0.268 369 P C 0.601 177.766 177.300 -0.225 0.000 1.208 369 P CA 0.645 63.642 63.100 -0.172 0.000 0.777 369 P CB 0.559 32.185 31.700 -0.123 0.000 0.875 370 G N 0.950 109.577 108.800 -0.288 0.000 2.552 370 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.265 370 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.265 370 G C 0.749 175.315 174.900 -0.556 0.000 1.234 370 G CA 0.097 44.992 45.100 -0.342 0.000 0.944 370 G HN 0.481 nan 8.290 nan 0.000 0.568 371 L N 1.917 122.807 121.223 -0.555 0.000 2.376 371 L HA 0.266 4.605 4.340 -0.002 0.000 0.219 371 L C 2.558 178.834 176.870 -0.991 0.000 1.133 371 L CA 1.214 55.536 54.840 -0.862 0.000 0.816 371 L CB -0.685 41.105 42.059 -0.448 0.000 0.933 371 L HN 2.053 nan 8.230 nan 0.000 0.449 372 G N -0.465 107.997 108.800 -0.564 0.000 2.203 372 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.263 372 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.263 372 G C -0.195 174.534 174.900 -0.286 0.000 1.012 372 G CA -0.074 44.784 45.100 -0.404 0.000 0.749 372 G HN 0.415 nan 8.290 nan 0.000 0.512 373 W N -0.160 121.176 121.300 0.060 0.000 2.381 373 W HA 0.573 5.232 4.660 -0.002 0.000 0.329 373 W C -0.206 176.342 176.519 0.047 0.000 1.157 373 W CA -1.175 56.200 57.345 0.050 0.000 1.240 373 W CB 1.066 30.560 29.460 0.056 0.000 1.199 373 W HN -0.068 nan 8.180 nan 0.000 0.579 374 D N 3.140 123.731 120.400 0.318 0.000 2.454 374 D HA 0.273 4.912 4.640 -0.002 0.000 0.225 374 D C -0.124 176.244 176.300 0.113 0.000 1.081 374 D CA -0.218 53.902 54.000 0.201 0.000 0.864 374 D CB 0.759 41.653 40.800 0.155 0.000 1.040 374 D HN 0.060 nan 8.370 nan 0.000 0.517 375 L N 1.833 123.090 121.223 0.057 0.000 2.456 375 L HA 0.145 4.484 4.340 -0.002 0.000 0.272 375 L C 1.191 177.864 176.870 -0.328 0.000 1.189 375 L CA -0.153 54.550 54.840 -0.230 0.000 0.846 375 L CB 0.455 42.190 42.059 -0.540 0.000 1.111 375 L HN 0.256 nan 8.230 nan 0.000 0.475 376 N N 1.646 120.172 118.700 -0.290 0.000 2.555 376 N HA 0.032 4.771 4.740 -0.002 0.000 0.244 376 N C 0.379 175.806 175.510 -0.138 0.000 1.114 376 N CA -0.426 52.550 53.050 -0.124 0.000 0.963 376 N CB 0.350 38.798 38.487 -0.065 0.000 1.276 376 N HN 0.498 nan 8.380 nan 0.000 0.510 377 W N 1.867 123.223 121.300 0.093 0.000 2.421 377 W HA -0.065 4.594 4.660 -0.002 0.000 0.270 377 W C 1.571 178.139 176.519 0.083 0.000 1.233 377 W CA -0.104 57.292 57.345 0.085 0.000 1.226 377 W CB 0.170 29.668 29.460 0.065 0.000 1.121 377 W HN 0.533 nan 8.180 nan 0.000 0.579 378 D N -1.152 119.396 120.400 0.248 0.000 2.117 378 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 378 D C 1.719 178.110 176.300 0.151 0.000 0.982 378 D CA 1.212 55.315 54.000 0.173 0.000 0.828 378 D CB -0.665 40.221 40.800 0.143 0.000 0.967 378 D HN 0.168 nan 8.370 nan 0.000 0.464 379 Y N 1.126 121.454 120.300 0.047 0.000 2.163 379 Y HA -0.087 4.462 4.550 -0.002 0.000 0.288 379 Y C 2.172 178.128 175.900 0.094 0.000 1.136 379 Y CA 1.139 59.287 58.100 0.080 0.000 1.147 379 Y CB -0.277 38.231 38.460 0.079 0.000 0.987 379 Y HN -0.087 nan 8.280 nan 0.000 0.509 380 I N -0.071 120.567 120.570 0.114 0.000 2.163 380 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 380 I C 1.973 178.115 176.117 0.041 0.000 1.085 380 I CA 1.745 63.064 61.300 0.031 0.000 1.347 380 I CB -0.483 37.492 38.000 -0.041 0.000 1.044 380 I HN 0.201 nan 8.210 nan 0.000 0.408 381 D N 0.258 120.710 120.400 0.087 0.000 2.149 381 D HA -0.241 4.398 4.640 -0.002 0.000 0.198 381 D C 2.095 178.352 176.300 -0.071 0.000 0.990 381 D CA 1.187 55.218 54.000 0.051 0.000 0.839 381 D CB -0.233 40.615 40.800 0.081 0.000 0.948 381 D HN 0.438 nan 8.370 nan 0.000 0.460 382 Q N -0.962 118.723 119.800 -0.192 0.000 2.167 382 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 382 Q C 0.771 176.397 176.000 -0.623 0.000 0.970 382 Q CA 1.066 56.602 55.803 -0.446 0.000 0.855 382 Q CB 0.151 28.498 28.738 -0.651 0.000 0.911 382 Q HN 0.342 nan 8.270 nan 0.000 0.438 383 Y N -0.222 119.955 120.300 -0.205 0.000 2.500 383 Y HA 0.207 4.756 4.550 -0.002 0.000 0.246 383 Y C -0.051 175.800 175.900 -0.082 0.000 1.146 383 Y CA -0.563 57.431 58.100 -0.177 0.000 1.230 383 Y CB 0.456 38.736 38.460 -0.299 0.000 1.214 383 Y HN 0.052 nan 8.280 nan 0.000 0.526 384 R N 1.086 121.620 120.500 0.057 0.000 2.694 384 R HA 0.459 4.798 4.340 -0.002 0.000 0.268 384 R C -0.230 176.124 176.300 0.090 0.000 1.061 384 R CA -0.222 55.923 56.100 0.075 0.000 1.133 384 R CB 0.580 30.929 30.300 0.081 0.000 1.020 384 R HN -0.023 nan 8.270 nan 0.000 0.475 385 V N -2.007 117.984 119.914 0.128 0.000 3.182 385 V HA 0.787 4.906 4.120 -0.002 0.000 0.308 385 V C -0.622 175.616 176.094 0.240 0.000 1.240 385 V CA -0.880 61.521 62.300 0.169 0.000 1.063 385 V CB 2.139 34.090 31.823 0.214 0.000 1.076 385 V HN 0.911 nan 8.190 nan 0.000 0.446 386 S N 0.000 115.811 115.700 0.185 0.000 2.498 386 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 386 S CA 0.000 58.248 58.200 0.080 0.000 1.107 386 S CB 0.000 63.209 63.200 0.014 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517