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 1otn_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVSTPIK QIFPDAAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LTNLKNLGWL FLDENKIKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQEC 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.477 176.600 -0.204 0.000 1.382 36 E CA 0.000 56.211 56.400 -0.315 0.000 0.976 36 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 37 T N -0.759 113.835 114.554 0.068 0.000 2.843 37 T HA 0.699 5.049 4.350 0.000 0.000 0.302 37 T C -0.448 174.451 174.700 0.331 0.000 1.232 37 T CA -0.580 61.695 62.100 0.292 0.000 1.009 37 T CB 0.538 69.485 68.868 0.132 0.000 1.254 37 T HN 0.761 nan 8.240 nan 0.000 0.504 38 I N -0.732 119.959 120.570 0.202 0.000 2.392 38 I HA 0.616 4.787 4.170 0.000 0.000 0.295 38 I C 0.988 177.132 176.117 0.044 0.000 0.985 38 I CA -0.675 60.658 61.300 0.055 0.000 1.221 38 I CB 1.952 39.898 38.000 -0.089 0.000 1.366 38 I HN 0.775 nan 8.210 nan 0.000 0.467 39 T N 3.874 118.447 114.554 0.031 0.000 3.065 39 T HA 0.164 4.514 4.350 0.000 0.000 0.252 39 T C 0.253 174.959 174.700 0.010 0.000 1.099 39 T CA 0.348 62.462 62.100 0.023 0.000 1.063 39 T CB 0.045 68.926 68.868 0.022 0.000 0.948 39 T HN 0.526 nan 8.240 nan 0.000 0.506 40 V N 0.147 120.061 119.914 -0.001 0.000 3.114 40 V HA 0.628 4.748 4.120 0.000 0.000 0.308 40 V C -0.308 175.776 176.094 -0.016 0.000 1.168 40 V CA -0.961 61.335 62.300 -0.006 0.000 1.015 40 V CB 1.907 33.726 31.823 -0.007 0.000 1.050 40 V HN 0.196 nan 8.190 nan 0.000 0.433 41 S N 2.602 118.295 115.700 -0.013 0.000 2.573 41 S HA 0.316 4.786 4.470 0.000 0.000 0.297 41 S C -0.091 174.492 174.600 -0.027 0.000 1.280 41 S CA 0.767 58.958 58.200 -0.016 0.000 1.061 41 S CB -0.265 62.929 63.200 -0.010 0.000 0.812 41 S HN 1.004 nan 8.310 nan 0.000 0.500 42 T N 6.975 121.508 114.554 -0.036 0.000 2.993 42 T HA 0.450 4.800 4.350 0.000 0.000 0.312 42 T C -2.948 171.731 174.700 -0.036 0.000 1.115 42 T CA -0.856 61.214 62.100 -0.049 0.000 1.027 42 T CB 1.877 70.689 68.868 -0.094 0.000 1.116 42 T HN 0.308 nan 8.240 nan 0.000 0.464 43 P HA 0.263 nan 4.420 nan 0.000 0.268 43 P C 0.829 178.135 177.300 0.010 0.000 1.205 43 P CA -0.193 62.903 63.100 -0.008 0.000 0.771 43 P CB 0.477 32.172 31.700 -0.007 0.000 0.858 44 I N 3.021 123.618 120.570 0.043 0.000 2.208 44 I HA -0.321 3.849 4.170 0.000 0.000 0.245 44 I C 2.157 178.376 176.117 0.169 0.000 1.097 44 I CA 1.776 63.155 61.300 0.132 0.000 1.363 44 I CB -0.532 37.503 38.000 0.058 0.000 1.051 44 I HN 0.487 nan 8.210 nan 0.000 0.413 45 K N 0.288 120.738 120.400 0.083 0.000 2.360 45 K HA -0.170 4.150 4.320 0.000 0.000 0.201 45 K C 1.756 178.384 176.600 0.046 0.000 1.046 45 K CA 0.971 57.305 56.287 0.078 0.000 0.945 45 K CB -0.150 32.376 32.500 0.044 0.000 0.750 45 K HN 0.317 nan 8.250 nan 0.000 0.464 46 Q N 0.595 120.396 119.800 0.002 0.000 2.354 46 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 46 Q C 2.013 177.940 176.000 -0.123 0.000 0.933 46 Q CA 0.804 56.580 55.803 -0.045 0.000 0.901 46 Q CB 0.174 28.878 28.738 -0.056 0.000 1.007 46 Q HN 0.480 nan 8.270 nan 0.000 0.495 47 I N -1.068 119.376 120.570 -0.209 0.000 2.494 47 I HA -0.049 4.121 4.170 0.000 0.000 0.250 47 I C 0.035 175.778 176.117 -0.622 0.000 1.112 47 I CA 0.487 61.457 61.300 -0.549 0.000 1.438 47 I CB 0.269 37.747 38.000 -0.870 0.000 1.111 47 I HN -0.085 nan 8.210 nan 0.000 0.431 48 F N 1.423 121.368 119.950 -0.008 0.000 2.307 48 F HA 0.346 4.873 4.527 0.000 0.000 0.369 48 F C -1.812 174.037 175.800 0.082 0.000 1.076 48 F CA -2.191 55.854 58.000 0.076 0.000 1.149 48 F CB 0.269 39.259 39.000 -0.016 0.000 1.410 48 F HN -0.235 nan 8.300 nan 0.000 0.481 49 P HA -0.193 nan 4.420 nan 0.000 0.216 49 P C 0.279 177.671 177.300 0.153 0.000 1.150 49 P CA 1.225 64.403 63.100 0.131 0.000 0.837 49 P CB 0.210 31.968 31.700 0.097 0.000 0.786 50 D N -0.641 119.888 120.400 0.215 0.000 2.371 50 D HA 0.073 4.713 4.640 0.000 0.000 0.256 50 D C 1.172 177.586 176.300 0.191 0.000 1.193 50 D CA 0.099 54.215 54.000 0.193 0.000 0.881 50 D CB 1.202 42.135 40.800 0.222 0.000 1.143 50 D HN -0.045 nan 8.370 nan 0.000 0.473 51 A N 4.260 127.154 122.820 0.122 0.000 1.940 51 A HA -0.131 4.189 4.320 0.000 0.000 0.219 51 A C 2.095 179.732 177.584 0.089 0.000 1.176 51 A CA 1.861 53.953 52.037 0.091 0.000 0.631 51 A CB -0.355 18.681 19.000 0.060 0.000 0.814 51 A HN 0.676 nan 8.150 nan 0.000 0.446 52 A N -1.589 121.296 122.820 0.109 0.000 1.929 52 A HA 0.051 4.371 4.320 0.000 0.000 0.216 52 A C 1.978 179.661 177.584 0.165 0.000 1.176 52 A CA 1.480 53.581 52.037 0.106 0.000 0.628 52 A CB -0.588 18.470 19.000 0.097 0.000 0.816 52 A HN 0.575 nan 8.150 nan 0.000 0.444 53 F N 0.929 120.891 119.950 0.019 0.000 2.259 53 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 53 F C 2.458 178.211 175.800 -0.079 0.000 1.088 53 F CA 0.425 58.423 58.000 -0.003 0.000 1.358 53 F CB -0.586 38.455 39.000 0.068 0.000 1.040 53 F HN 0.244 nan 8.300 nan 0.000 0.505 54 A N -0.069 122.735 122.820 -0.027 0.000 1.902 54 A HA -0.225 4.096 4.320 0.000 0.000 0.217 54 A C 2.106 179.571 177.584 -0.198 0.000 1.181 54 A CA 1.816 53.758 52.037 -0.158 0.000 0.623 54 A CB -0.899 18.119 19.000 0.029 0.000 0.818 54 A HN 0.389 nan 8.150 nan 0.000 0.443 55 E N -0.073 120.073 120.200 -0.090 0.000 2.085 55 E HA -0.134 4.216 4.350 0.000 0.000 0.194 55 E C 1.950 178.476 176.600 -0.123 0.000 0.994 55 E CA 2.120 58.473 56.400 -0.079 0.000 0.801 55 E CB -0.757 28.928 29.700 -0.025 0.000 0.743 55 E HN 0.490 nan 8.360 nan 0.000 0.453 56 T N 1.088 115.559 114.554 -0.137 0.000 2.708 56 T HA -0.109 4.241 4.350 0.000 0.000 0.266 56 T C 1.678 176.209 174.700 -0.281 0.000 1.037 56 T CA 1.393 63.406 62.100 -0.145 0.000 1.146 56 T CB -0.163 68.685 68.868 -0.033 0.000 0.865 56 T HN 0.136 nan 8.240 nan 0.000 0.435 57 I N 1.358 121.609 120.570 -0.533 0.000 2.315 57 I HA -0.090 4.080 4.170 0.000 0.000 0.248 57 I C 2.424 178.341 176.117 -0.332 0.000 1.117 57 I CA 1.303 62.245 61.300 -0.597 0.000 1.404 57 I CB -0.986 36.342 38.000 -1.121 0.000 1.071 57 I HN 0.287 nan 8.210 nan 0.000 0.419 58 K N 0.954 121.199 120.400 -0.258 0.000 2.057 58 K HA -0.213 4.107 4.320 0.000 0.000 0.207 58 K C 1.587 178.119 176.600 -0.114 0.000 1.049 58 K CA 1.676 57.873 56.287 -0.150 0.000 0.931 58 K CB 0.030 32.465 32.500 -0.108 0.000 0.714 58 K HN 0.218 nan 8.250 nan 0.000 0.440 59 D N 0.576 120.909 120.400 -0.112 0.000 2.144 59 D HA -0.169 4.471 4.640 0.000 0.000 0.200 59 D C 1.763 178.015 176.300 -0.079 0.000 0.978 59 D CA 0.692 54.644 54.000 -0.081 0.000 0.833 59 D CB -0.433 40.326 40.800 -0.068 0.000 0.961 59 D HN 0.314 nan 8.370 nan 0.000 0.470 60 N N 0.893 119.531 118.700 -0.103 0.000 2.069 60 N HA -0.125 4.615 4.740 0.000 0.000 0.191 60 N C 1.603 177.071 175.510 -0.070 0.000 1.031 60 N CA 0.712 53.711 53.050 -0.085 0.000 0.852 60 N CB -0.120 38.302 38.487 -0.109 0.000 1.018 60 N HN 0.203 nan 8.380 nan 0.000 0.423 61 L N 0.793 121.965 121.223 -0.084 0.000 2.612 61 L HA 0.120 4.460 4.340 0.000 0.000 0.230 61 L C 0.277 177.119 176.870 -0.047 0.000 1.140 61 L CA 0.042 54.846 54.840 -0.059 0.000 0.896 61 L CB 0.023 42.044 42.059 -0.063 0.000 1.065 61 L HN 0.010 nan 8.230 nan 0.000 0.447 62 K N -0.474 119.895 120.400 -0.051 0.000 3.069 62 K HA -0.144 4.176 4.320 0.000 0.000 0.267 62 K C -0.101 176.477 176.600 -0.037 0.000 1.082 62 K CA 0.782 57.044 56.287 -0.041 0.000 0.782 62 K CB -1.557 30.924 32.500 -0.031 0.000 1.230 62 K HN 0.231 nan 8.250 nan 0.000 0.488 63 K N 0.906 121.279 120.400 -0.044 0.000 2.102 63 K HA 0.238 4.558 4.320 0.000 0.000 0.244 63 K C 1.474 178.054 176.600 -0.034 0.000 1.021 63 K CA -0.335 55.929 56.287 -0.037 0.000 0.913 63 K CB 0.544 33.020 32.500 -0.041 0.000 1.062 63 K HN 0.027 nan 8.250 nan 0.000 0.485 64 K N -0.018 120.366 120.400 -0.027 0.000 2.323 64 K HA 0.037 4.357 4.320 0.000 0.000 0.197 64 K C 0.610 177.196 176.600 -0.023 0.000 1.043 64 K CA 0.246 56.519 56.287 -0.024 0.000 0.997 64 K CB 0.543 33.033 32.500 -0.018 0.000 0.807 64 K HN 0.449 nan 8.250 nan 0.000 0.497 65 S N -0.407 115.278 115.700 -0.024 0.000 2.537 65 S HA 0.124 4.595 4.470 0.000 0.000 0.270 65 S C 0.510 175.096 174.600 -0.023 0.000 1.142 65 S CA -0.837 57.351 58.200 -0.021 0.000 0.870 65 S CB 1.695 64.886 63.200 -0.014 0.000 1.112 65 S HN -0.022 nan 8.310 nan 0.000 0.466 66 V N 1.936 121.837 119.914 -0.021 0.000 3.241 66 V HA 0.073 4.193 4.120 0.000 0.000 0.269 66 V C 1.759 177.853 176.094 -0.000 0.000 1.151 66 V CA 1.943 64.234 62.300 -0.016 0.000 1.158 66 V CB -1.799 30.019 31.823 -0.009 0.000 0.764 66 V HN 0.984 nan 8.190 nan 0.000 0.508 67 T N -3.718 110.834 114.554 -0.003 0.000 3.065 67 T HA 0.099 4.449 4.350 0.000 0.000 0.252 67 T C 0.481 175.179 174.700 -0.003 0.000 1.099 67 T CA -0.085 62.014 62.100 -0.000 0.000 1.063 67 T CB -0.402 68.465 68.868 -0.001 0.000 0.948 67 T HN 0.461 nan 8.240 nan 0.000 0.506 68 D N 2.453 122.848 120.400 -0.007 0.000 2.400 68 D HA 0.496 5.136 4.640 0.000 0.000 0.238 68 D C 0.139 176.435 176.300 -0.006 0.000 1.157 68 D CA 0.105 54.100 54.000 -0.009 0.000 0.889 68 D CB 0.968 41.760 40.800 -0.014 0.000 1.199 68 D HN 0.508 nan 8.370 nan 0.000 0.436 69 A N 1.064 123.880 122.820 -0.007 0.000 2.310 69 A HA 0.576 4.896 4.320 0.000 0.000 0.299 69 A C -0.035 177.546 177.584 -0.005 0.000 1.147 69 A CA -0.545 51.488 52.037 -0.007 0.000 0.818 69 A CB 0.685 19.679 19.000 -0.009 0.000 1.096 69 A HN 0.383 nan 8.150 nan 0.000 0.495 70 V N -0.345 119.567 119.914 -0.002 0.000 3.001 70 V HA 0.929 5.049 4.120 0.000 0.000 0.314 70 V C 0.012 176.107 176.094 0.000 0.000 1.099 70 V CA -0.066 62.236 62.300 0.004 0.000 0.989 70 V CB 1.352 33.187 31.823 0.021 0.000 1.040 70 V HN 1.251 nan 8.190 nan 0.000 0.434 71 T N -0.910 113.649 114.554 0.008 0.000 2.949 71 T HA 0.447 4.797 4.350 0.000 0.000 0.287 71 T C 0.614 175.329 174.700 0.025 0.000 1.034 71 T CA -0.022 62.084 62.100 0.010 0.000 1.018 71 T CB 1.777 70.652 68.868 0.012 0.000 1.135 71 T HN 0.768 nan 8.240 nan 0.000 0.532 72 Q N 0.473 120.292 119.800 0.032 0.000 2.224 72 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 72 Q C 1.864 177.898 176.000 0.057 0.000 0.970 72 Q CA 1.674 57.512 55.803 0.059 0.000 0.865 72 Q CB -0.627 28.151 28.738 0.066 0.000 0.922 72 Q HN 0.669 nan 8.270 nan 0.000 0.445 73 N N 0.386 119.110 118.700 0.040 0.000 2.084 73 N HA -0.156 4.584 4.740 0.000 0.000 0.190 73 N C 1.435 176.967 175.510 0.037 0.000 1.030 73 N CA 1.570 54.641 53.050 0.036 0.000 0.849 73 N CB -0.123 38.379 38.487 0.025 0.000 1.012 73 N HN 0.481 nan 8.380 nan 0.000 0.423 74 E N 0.666 120.886 120.200 0.033 0.000 2.072 74 E HA -0.063 4.287 4.350 0.000 0.000 0.191 74 E C 2.071 178.697 176.600 0.043 0.000 0.985 74 E CA 0.550 56.967 56.400 0.029 0.000 0.801 74 E CB -0.106 29.605 29.700 0.018 0.000 0.750 74 E HN 0.309 nan 8.360 nan 0.000 0.452 75 L N 0.929 122.192 121.223 0.068 0.000 2.141 75 L HA -0.165 4.176 4.340 0.000 0.000 0.209 75 L C 1.925 178.854 176.870 0.099 0.000 1.094 75 L CA 1.013 55.916 54.840 0.106 0.000 0.763 75 L CB -0.499 41.654 42.059 0.157 0.000 0.908 75 L HN 0.183 nan 8.230 nan 0.000 0.437 76 N N -0.322 118.426 118.700 0.081 0.000 2.309 76 N HA -0.157 4.583 4.740 0.000 0.000 0.182 76 N C 1.908 177.454 175.510 0.060 0.000 1.018 76 N CA 1.201 54.294 53.050 0.072 0.000 0.876 76 N CB 0.015 38.537 38.487 0.058 0.000 0.972 76 N HN 0.326 nan 8.380 nan 0.000 0.434 77 S N 0.516 116.246 115.700 0.049 0.000 2.515 77 S HA 0.033 4.503 4.470 0.000 0.000 0.231 77 S C 0.704 175.329 174.600 0.042 0.000 0.987 77 S CA 0.139 58.363 58.200 0.039 0.000 0.936 77 S CB -0.359 62.857 63.200 0.027 0.000 0.766 77 S HN 0.158 nan 8.310 nan 0.000 0.528 78 I N 3.518 124.119 120.570 0.052 0.000 2.379 78 I HA 0.167 4.337 4.170 0.000 0.000 0.290 78 I C 0.659 176.821 176.117 0.074 0.000 1.063 78 I CA -0.257 61.076 61.300 0.054 0.000 1.351 78 I CB 0.788 38.820 38.000 0.053 0.000 1.410 78 I HN 0.316 nan 8.210 nan 0.000 0.505 79 D N 5.169 125.612 120.400 0.073 0.000 2.469 79 D HA 0.015 4.655 4.640 0.000 0.000 0.213 79 D C 0.246 176.611 176.300 0.108 0.000 1.135 79 D CA -0.003 54.052 54.000 0.092 0.000 0.834 79 D CB 0.797 41.648 40.800 0.084 0.000 1.009 79 D HN 0.593 nan 8.370 nan 0.000 0.507 80 Q N 0.381 120.240 119.800 0.099 0.000 2.309 80 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 80 Q C -1.919 174.157 176.000 0.127 0.000 1.040 80 Q CA -0.686 55.193 55.803 0.126 0.000 0.834 80 Q CB 2.207 31.011 28.738 0.110 0.000 1.345 80 Q HN 0.062 nan 8.270 nan 0.000 0.414 81 I N 4.676 125.356 120.570 0.183 0.000 2.447 81 I HA 0.377 4.547 4.170 0.000 0.000 0.287 81 I C -0.832 175.440 176.117 0.257 0.000 1.023 81 I CA -0.917 60.493 61.300 0.184 0.000 1.083 81 I CB 1.741 39.874 38.000 0.221 0.000 1.245 81 I HN 0.562 nan 8.210 nan 0.000 0.434 82 I N 6.090 126.759 120.570 0.166 0.000 2.359 82 I HA 0.434 4.604 4.170 0.000 0.000 0.284 82 I C 0.489 176.658 176.117 0.087 0.000 1.018 82 I CA -0.367 61.003 61.300 0.117 0.000 1.173 82 I CB 1.079 39.045 38.000 -0.056 0.000 1.326 82 I HN 0.652 nan 8.210 nan 0.000 0.462 83 A N 5.585 128.484 122.820 0.133 0.000 3.292 83 A HA 0.357 4.677 4.320 0.000 0.000 0.231 83 A C -0.060 177.576 177.584 0.088 0.000 0.952 83 A CA -0.619 51.482 52.037 0.107 0.000 1.044 83 A CB -0.112 18.989 19.000 0.170 0.000 1.236 83 A HN 0.569 nan 8.150 nan 0.000 0.525 84 N N 1.146 119.879 118.700 0.056 0.000 2.482 84 N HA 0.084 4.824 4.740 0.000 0.000 0.260 84 N C -0.056 175.467 175.510 0.021 0.000 1.236 84 N CA 0.280 53.355 53.050 0.042 0.000 0.938 84 N CB 0.120 38.608 38.487 0.001 0.000 1.128 84 N HN 0.449 nan 8.380 nan 0.000 0.448 85 N N -0.565 118.147 118.700 0.020 0.000 2.698 85 N HA -0.177 4.564 4.740 0.000 0.000 0.258 85 N C -0.568 174.951 175.510 0.014 0.000 0.978 85 N CA 0.644 53.700 53.050 0.010 0.000 0.777 85 N CB -1.064 37.420 38.487 -0.006 0.000 0.907 85 N HN 0.364 nan 8.380 nan 0.000 0.543 86 S N -0.438 115.279 115.700 0.029 0.000 2.568 86 S HA 0.098 4.568 4.470 0.000 0.000 0.232 86 S C 0.355 174.979 174.600 0.040 0.000 0.975 86 S CA -0.047 58.175 58.200 0.037 0.000 0.949 86 S CB 0.273 63.509 63.200 0.061 0.000 0.829 86 S HN 0.618 nan 8.310 nan 0.000 0.479 87 D N 1.249 121.667 120.400 0.029 0.000 2.772 87 D HA -0.186 4.454 4.640 0.000 0.000 0.233 87 D C -0.569 175.752 176.300 0.036 0.000 1.143 87 D CA 0.419 54.435 54.000 0.027 0.000 0.700 87 D CB -1.657 39.158 40.800 0.025 0.000 1.076 87 D HN 0.462 nan 8.370 nan 0.000 0.430 88 I N 0.395 120.985 120.570 0.033 0.000 2.342 88 I HA 0.158 4.329 4.170 0.000 0.000 0.291 88 I C 1.639 177.755 176.117 -0.002 0.000 1.010 88 I CA -0.395 60.920 61.300 0.026 0.000 1.308 88 I CB 1.329 39.328 38.000 -0.001 0.000 1.400 88 I HN -0.001 nan 8.210 nan 0.000 0.488 89 K N 2.786 123.191 120.400 0.007 0.000 2.313 89 K HA 0.155 4.475 4.320 0.000 0.000 0.197 89 K C 0.483 177.072 176.600 -0.018 0.000 1.061 89 K CA 0.323 56.610 56.287 0.001 0.000 0.980 89 K CB 0.597 33.108 32.500 0.018 0.000 0.888 89 K HN 0.544 nan 8.250 nan 0.000 0.502 90 S N 0.462 116.148 115.700 -0.023 0.000 2.548 90 S HA 0.247 4.717 4.470 0.000 0.000 0.276 90 S C -0.154 174.371 174.600 -0.125 0.000 1.129 90 S CA -0.885 57.292 58.200 -0.038 0.000 0.931 90 S CB 1.875 65.090 63.200 0.025 0.000 1.068 90 S HN 0.017 nan 8.310 nan 0.000 0.480 91 V N 1.898 121.689 119.914 -0.204 0.000 3.099 91 V HA 0.446 4.566 4.120 0.000 0.000 0.356 91 V C 0.382 176.517 176.094 0.070 0.000 1.364 91 V CA -0.398 61.648 62.300 -0.424 0.000 1.229 91 V CB -0.625 30.874 31.823 -0.540 0.000 1.227 91 V HN 0.783 nan 8.190 nan 0.000 0.493 92 Q N 1.979 121.864 119.800 0.141 0.000 2.315 92 Q HA 0.432 4.772 4.340 0.000 0.000 0.289 92 Q C 1.265 177.429 176.000 0.273 0.000 1.044 92 Q CA 1.780 57.683 55.803 0.168 0.000 0.920 92 Q CB 0.474 29.280 28.738 0.114 0.000 1.214 92 Q HN 1.102 nan 8.270 nan 0.000 0.392 93 G N 3.924 112.835 108.800 0.185 0.000 2.284 93 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 93 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 93 G C 0.758 175.842 174.900 0.306 0.000 1.009 93 G CA 0.120 45.209 45.100 -0.017 0.000 0.625 93 G HN 0.723 nan 8.290 nan 0.000 0.501 94 I N 1.444 122.348 120.570 0.558 0.000 2.700 94 I HA -0.137 4.033 4.170 0.000 0.000 0.261 94 I C 2.423 178.722 176.117 0.302 0.000 1.219 94 I CA 2.009 63.649 61.300 0.566 0.000 1.463 94 I CB 0.044 38.329 38.000 0.475 0.000 1.092 94 I HN 0.378 nan 8.210 nan 0.000 0.452 95 Q N -0.367 119.527 119.800 0.157 0.000 2.364 95 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 95 Q C 1.002 176.927 176.000 -0.125 0.000 0.977 95 Q CA 1.346 57.123 55.803 -0.044 0.000 0.885 95 Q CB -0.258 28.358 28.738 -0.203 0.000 0.941 95 Q HN 0.614 nan 8.270 nan 0.000 0.464 96 Y N -0.507 119.828 120.300 0.058 0.000 2.461 96 Y HA 0.184 4.734 4.550 0.000 0.000 0.277 96 Y C 0.124 176.084 175.900 0.100 0.000 1.182 96 Y CA 0.041 58.170 58.100 0.049 0.000 1.276 96 Y CB 0.406 38.864 38.460 -0.004 0.000 1.087 96 Y HN -0.014 nan 8.280 nan 0.000 0.519 97 L N 3.029 124.395 121.223 0.239 0.000 2.603 97 L HA 0.258 4.598 4.340 0.000 0.000 0.242 97 L C -1.526 175.421 176.870 0.128 0.000 1.169 97 L CA -1.353 53.605 54.840 0.195 0.000 1.029 97 L CB 0.694 42.889 42.059 0.226 0.000 1.361 97 L HN -0.054 nan 8.230 nan 0.000 0.439 98 P HA -0.173 nan 4.420 nan 0.000 0.218 98 P C 0.500 177.840 177.300 0.066 0.000 1.146 98 P CA 1.327 64.465 63.100 0.063 0.000 0.813 98 P CB 0.301 32.031 31.700 0.049 0.000 0.778 99 N N -0.429 118.317 118.700 0.078 0.000 2.268 99 N HA 0.063 4.803 4.740 0.000 0.000 0.204 99 N C 0.099 175.664 175.510 0.092 0.000 1.124 99 N CA -0.027 53.069 53.050 0.077 0.000 0.838 99 N CB 0.246 38.775 38.487 0.070 0.000 0.994 99 N HN 0.062 nan 8.380 nan 0.000 0.489 100 V N 1.756 121.732 119.914 0.103 0.000 2.529 100 V HA 0.014 4.134 4.120 0.000 0.000 0.292 100 V C 1.658 177.827 176.094 0.125 0.000 1.028 100 V CA 0.672 63.044 62.300 0.119 0.000 1.074 100 V CB 0.983 32.886 31.823 0.134 0.000 0.958 100 V HN 0.362 nan 8.190 nan 0.000 0.481 101 T N 1.232 115.881 114.554 0.159 0.000 2.955 101 T HA 0.279 4.629 4.350 0.000 0.000 0.251 101 T C 0.430 175.318 174.700 0.312 0.000 1.002 101 T CA -0.172 62.060 62.100 0.220 0.000 0.970 101 T CB 0.296 69.331 68.868 0.279 0.000 1.091 101 T HN 0.513 nan 8.240 nan 0.000 0.495 102 K N 0.974 121.512 120.400 0.230 0.000 2.426 102 K HA 0.668 4.988 4.320 0.000 0.000 0.254 102 K C -2.089 174.554 176.600 0.072 0.000 0.936 102 K CA -0.871 55.509 56.287 0.156 0.000 0.801 102 K CB 2.476 35.029 32.500 0.088 0.000 1.139 102 K HN 0.037 nan 8.250 nan 0.000 0.424 103 L N 4.216 125.415 121.223 -0.040 0.000 2.415 103 L HA 0.465 4.805 4.340 0.000 0.000 0.268 103 L C -1.814 175.025 176.870 -0.052 0.000 0.984 103 L CA -0.423 54.436 54.840 0.032 0.000 0.853 103 L CB 0.679 42.782 42.059 0.073 0.000 1.215 103 L HN 0.494 nan 8.230 nan 0.000 0.419 104 F N 6.231 126.271 119.950 0.150 0.000 2.332 104 F HA 0.466 4.993 4.527 0.000 0.000 0.368 104 F C 0.487 176.338 175.800 0.086 0.000 1.110 104 F CA -0.278 57.788 58.000 0.110 0.000 1.087 104 F CB 0.922 39.902 39.000 -0.034 0.000 1.235 104 F HN 0.277 nan 8.300 nan 0.000 0.470 105 L N 3.396 124.759 121.223 0.233 0.000 3.291 105 L HA 0.263 4.603 4.340 0.000 0.000 0.307 105 L C -0.042 176.900 176.870 0.120 0.000 1.303 105 L CA -0.179 54.744 54.840 0.139 0.000 0.949 105 L CB -0.150 41.952 42.059 0.072 0.000 1.375 105 L HN 0.510 nan 8.230 nan 0.000 0.596 106 N N 0.578 119.368 118.700 0.150 0.000 2.479 106 N HA 0.261 5.001 4.740 0.000 0.000 0.257 106 N C 0.981 176.530 175.510 0.065 0.000 1.232 106 N CA 0.547 53.667 53.050 0.116 0.000 0.920 106 N CB 0.641 39.199 38.487 0.118 0.000 1.105 106 N HN 0.330 nan 8.380 nan 0.000 0.444 107 G N 0.741 109.569 108.800 0.047 0.000 2.333 107 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 107 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 107 G C -0.327 174.585 174.900 0.019 0.000 1.059 107 G CA -0.140 44.973 45.100 0.021 0.000 1.050 107 G HN 0.661 nan 8.290 nan 0.000 0.508 108 N N -0.758 117.955 118.700 0.023 0.000 3.255 108 N HA 0.480 5.220 4.740 0.000 0.000 0.359 108 N C 0.506 176.023 175.510 0.011 0.000 1.463 108 N CA -0.675 52.384 53.050 0.016 0.000 0.695 108 N CB 0.722 39.216 38.487 0.011 0.000 1.581 108 N HN 0.194 nan 8.380 nan 0.000 0.622 109 K N 0.835 121.238 120.400 0.006 0.000 2.896 109 K HA 0.419 4.739 4.320 0.000 0.000 0.210 109 K C -0.468 176.132 176.600 -0.000 0.000 1.116 109 K CA -0.108 56.183 56.287 0.006 0.000 1.050 109 K CB 0.219 32.724 32.500 0.009 0.000 0.812 109 K HN 0.255 nan 8.250 nan 0.000 0.462 110 L N 0.909 122.129 121.223 -0.006 0.000 2.397 110 L HA 0.132 4.472 4.340 0.000 0.000 0.271 110 L C 1.444 178.311 176.870 -0.004 0.000 1.148 110 L CA 0.248 55.079 54.840 -0.015 0.000 0.825 110 L CB 0.862 42.905 42.059 -0.026 0.000 1.117 110 L HN 0.336 nan 8.230 nan 0.000 0.456 111 T N -3.536 111.014 114.554 -0.007 0.000 3.177 111 T HA 0.076 4.426 4.350 0.000 0.000 0.262 111 T C 0.045 174.742 174.700 -0.005 0.000 0.959 111 T CA -0.271 61.829 62.100 -0.001 0.000 0.996 111 T CB 0.202 69.071 68.868 0.002 0.000 1.185 111 T HN 0.449 nan 8.240 nan 0.000 0.486 112 D N 1.706 122.101 120.400 -0.009 0.000 2.303 112 D HA 0.426 5.066 4.640 0.000 0.000 0.236 112 D C 0.542 176.832 176.300 -0.017 0.000 1.068 112 D CA -1.064 52.930 54.000 -0.010 0.000 0.830 112 D CB 1.067 41.864 40.800 -0.006 0.000 1.109 112 D HN 0.578 nan 8.370 nan 0.000 0.496 113 I N 0.937 121.497 120.570 -0.016 0.000 3.877 113 I HA 0.307 4.478 4.170 0.000 0.000 0.332 113 I C 1.572 177.680 176.117 -0.015 0.000 1.525 113 I CA -0.731 60.557 61.300 -0.020 0.000 1.146 113 I CB 0.304 38.293 38.000 -0.018 0.000 1.137 113 I HN 0.214 nan 8.210 nan 0.000 0.424 114 K N 2.415 122.807 120.400 -0.013 0.000 2.103 114 K HA -0.072 4.248 4.320 0.000 0.000 0.207 114 K C -0.653 175.940 176.600 -0.013 0.000 1.048 114 K CA 1.729 58.008 56.287 -0.014 0.000 0.930 114 K CB -0.756 31.737 32.500 -0.013 0.000 0.716 114 K HN 0.296 nan 8.250 nan 0.000 0.444 115 P HA -0.144 nan 4.420 nan 0.000 0.222 115 P C 0.654 177.961 177.300 0.012 0.000 1.142 115 P CA 1.064 64.169 63.100 0.008 0.000 0.788 115 P CB 0.061 31.779 31.700 0.030 0.000 0.767 116 L N -2.456 118.769 121.223 0.004 0.000 2.446 116 L HA -0.024 4.316 4.340 0.000 0.000 0.219 116 L C 2.063 178.930 176.870 -0.005 0.000 1.116 116 L CA 0.775 55.620 54.840 0.008 0.000 0.844 116 L CB -1.426 40.635 42.059 0.002 0.000 0.970 116 L HN -0.022 nan 8.230 nan 0.000 0.457 117 T N 0.467 115.010 114.554 -0.017 0.000 2.653 117 T HA -0.229 4.121 4.350 0.000 0.000 0.267 117 T C 1.380 176.061 174.700 -0.030 0.000 1.037 117 T CA 1.811 63.893 62.100 -0.029 0.000 1.159 117 T CB -0.236 68.610 68.868 -0.036 0.000 0.859 117 T HN 0.336 nan 8.240 nan 0.000 0.449 118 N N 0.934 119.617 118.700 -0.029 0.000 2.251 118 N HA 0.194 4.934 4.740 0.000 0.000 0.217 118 N C -0.241 175.260 175.510 -0.014 0.000 1.124 118 N CA 0.027 53.060 53.050 -0.029 0.000 0.843 118 N CB 0.166 38.628 38.487 -0.042 0.000 1.024 118 N HN 0.409 nan 8.380 nan 0.000 0.501 119 L N 1.513 122.736 121.223 -0.001 0.000 2.391 119 L HA 0.174 4.514 4.340 0.000 0.000 0.249 119 L C 1.355 178.230 176.870 0.009 0.000 1.308 119 L CA -0.079 54.772 54.840 0.018 0.000 1.209 119 L CB -0.001 42.081 42.059 0.039 0.000 1.401 119 L HN -0.141 nan 8.230 nan 0.000 0.416 120 K N 0.329 120.730 120.400 0.001 0.000 2.286 120 K HA -0.131 4.189 4.320 0.000 0.000 0.203 120 K C 1.091 177.689 176.600 -0.003 0.000 1.045 120 K CA 1.007 57.290 56.287 -0.006 0.000 0.935 120 K CB 0.046 32.541 32.500 -0.008 0.000 0.737 120 K HN 0.538 nan 8.250 nan 0.000 0.460 121 N N 0.809 119.518 118.700 0.015 0.000 2.336 121 N HA -0.013 4.727 4.740 0.000 0.000 0.189 121 N C -0.099 175.429 175.510 0.029 0.000 1.113 121 N CA 0.015 53.079 53.050 0.023 0.000 0.858 121 N CB 0.144 38.658 38.487 0.045 0.000 0.970 121 N HN 0.038 nan 8.380 nan 0.000 0.471 122 L N 1.136 122.372 121.223 0.021 0.000 2.584 122 L HA 0.072 4.412 4.340 0.000 0.000 0.272 122 L C 1.419 178.266 176.870 -0.039 0.000 1.195 122 L CA 0.454 55.309 54.840 0.026 0.000 0.920 122 L CB 0.557 42.623 42.059 0.012 0.000 1.173 122 L HN 0.101 nan 8.230 nan 0.000 0.489 123 G N 4.621 113.406 108.800 -0.025 0.000 2.747 123 G HA2 0.040 4.000 3.960 0.000 0.000 0.202 123 G HA3 0.040 4.000 3.960 0.000 0.000 0.202 123 G C -0.186 174.428 174.900 -0.477 0.000 1.090 123 G CA -0.216 44.681 45.100 -0.338 0.000 0.779 123 G HN 0.509 nan 8.290 nan 0.000 0.535 124 W N 0.150 121.418 121.300 -0.052 0.000 2.683 124 W HA 0.664 5.324 4.660 0.000 0.000 0.329 124 W C -1.577 174.838 176.519 -0.174 0.000 1.037 124 W CA -0.909 56.376 57.345 -0.100 0.000 1.232 124 W CB 2.048 31.512 29.460 0.006 0.000 1.390 124 W HN -0.103 nan 8.180 nan 0.000 0.465 125 L N 4.497 125.646 121.223 -0.123 0.000 2.457 125 L HA 0.558 4.898 4.340 0.000 0.000 0.266 125 L C -1.825 174.872 176.870 -0.288 0.000 0.979 125 L CA -0.594 54.172 54.840 -0.124 0.000 0.857 125 L CB 0.645 42.649 42.059 -0.091 0.000 1.213 125 L HN 0.137 nan 8.230 nan 0.000 0.418 126 F N 5.981 125.873 119.950 -0.097 0.000 2.388 126 F HA 0.525 5.052 4.527 0.000 0.000 0.358 126 F C 0.393 176.199 175.800 0.010 0.000 1.122 126 F CA -0.370 57.614 58.000 -0.027 0.000 1.056 126 F CB 1.416 40.412 39.000 -0.006 0.000 1.155 126 F HN 0.300 nan 8.300 nan 0.000 0.461 127 L N 2.821 124.124 121.223 0.132 0.000 3.347 127 L HA 0.266 4.606 4.340 0.000 0.000 0.306 127 L C -0.524 176.406 176.870 0.099 0.000 1.301 127 L CA -0.376 54.522 54.840 0.096 0.000 0.985 127 L CB -0.077 42.007 42.059 0.041 0.000 1.400 127 L HN 0.421 nan 8.230 nan 0.000 0.601 128 D N 1.528 122.012 120.400 0.139 0.000 2.378 128 D HA 0.035 4.675 4.640 0.000 0.000 0.238 128 D C 0.647 177.014 176.300 0.112 0.000 1.180 128 D CA 0.423 54.506 54.000 0.139 0.000 0.895 128 D CB 0.546 41.445 40.800 0.165 0.000 1.192 128 D HN 0.045 nan 8.370 nan 0.000 0.438 129 E N 0.622 120.899 120.200 0.128 0.000 2.246 129 E HA -0.197 4.154 4.350 0.000 0.000 0.211 129 E C -0.504 176.128 176.600 0.054 0.000 1.278 129 E CA 0.641 57.086 56.400 0.074 0.000 0.694 129 E CB -1.123 28.584 29.700 0.012 0.000 1.166 129 E HN 0.440 nan 8.360 nan 0.000 0.370 130 N N -0.057 118.679 118.700 0.061 0.000 3.387 130 N HA 0.369 5.109 4.740 0.000 0.000 0.322 130 N C -0.158 175.375 175.510 0.039 0.000 1.588 130 N CA -0.678 52.395 53.050 0.039 0.000 0.778 130 N CB 0.922 39.429 38.487 0.033 0.000 1.883 130 N HN -0.065 nan 8.380 nan 0.000 0.628 131 K N 1.104 121.519 120.400 0.026 0.000 3.206 131 K HA 0.482 4.802 4.320 0.000 0.000 0.180 131 K C -0.779 175.830 176.600 0.016 0.000 1.088 131 K CA -0.054 56.247 56.287 0.023 0.000 0.872 131 K CB 0.333 32.844 32.500 0.020 0.000 0.976 131 K HN 0.378 nan 8.250 nan 0.000 0.564 132 I N 1.250 121.830 120.570 0.016 0.000 2.315 132 I HA 0.167 4.337 4.170 0.000 0.000 0.291 132 I C 0.834 176.956 176.117 0.008 0.000 1.006 132 I CA -0.150 61.156 61.300 0.009 0.000 1.265 132 I CB 1.179 39.183 38.000 0.007 0.000 1.387 132 I HN 0.209 nan 8.210 nan 0.000 0.475 133 K N 2.193 122.596 120.400 0.005 0.000 2.511 133 K HA 0.091 4.411 4.320 0.000 0.000 0.209 133 K C -0.015 176.586 176.600 0.002 0.000 1.301 133 K CA -0.170 56.119 56.287 0.004 0.000 0.967 133 K CB 0.575 33.078 32.500 0.005 0.000 1.109 133 K HN 0.458 nan 8.250 nan 0.000 0.561 134 D N 2.105 122.506 120.400 0.001 0.000 2.422 134 D HA 0.085 4.725 4.640 0.000 0.000 0.227 134 D C 0.490 176.790 176.300 0.000 0.000 1.190 134 D CA 0.002 54.003 54.000 0.001 0.000 0.905 134 D CB 0.609 41.408 40.800 -0.001 0.000 1.034 134 D HN 0.087 nan 8.370 nan 0.000 0.507 135 L N 2.582 123.808 121.223 0.005 0.000 2.612 135 L HA -0.015 4.325 4.340 0.000 0.000 0.230 135 L C 2.252 179.130 176.870 0.013 0.000 1.140 135 L CA -0.024 54.819 54.840 0.007 0.000 0.896 135 L CB -0.275 41.790 42.059 0.009 0.000 1.065 135 L HN 0.286 nan 8.230 nan 0.000 0.447 136 S N -0.413 115.292 115.700 0.008 0.000 2.399 136 S HA -0.184 4.286 4.470 0.000 0.000 0.231 136 S C 2.094 176.676 174.600 -0.031 0.000 1.022 136 S CA 1.265 59.462 58.200 -0.005 0.000 0.983 136 S CB -0.492 62.701 63.200 -0.012 0.000 0.803 136 S HN 0.556 nan 8.310 nan 0.000 0.480 137 S N 1.867 117.552 115.700 -0.024 0.000 2.547 137 S HA 0.153 4.623 4.470 0.000 0.000 0.235 137 S C 1.534 176.115 174.600 -0.031 0.000 0.980 137 S CA 0.686 58.868 58.200 -0.030 0.000 0.941 137 S CB -0.757 62.429 63.200 -0.022 0.000 0.763 137 S HN 0.591 nan 8.310 nan 0.000 0.532 138 L N 1.186 122.395 121.223 -0.023 0.000 2.529 138 L HA 0.164 4.504 4.340 0.000 0.000 0.223 138 L C 2.400 179.257 176.870 -0.023 0.000 1.113 138 L CA 0.389 55.216 54.840 -0.021 0.000 0.861 138 L CB -0.430 41.622 42.059 -0.012 0.000 1.012 138 L HN 0.396 nan 8.230 nan 0.000 0.461 139 K N -0.142 120.229 120.400 -0.049 0.000 2.160 139 K HA -0.206 4.114 4.320 0.000 0.000 0.206 139 K C 0.605 177.149 176.600 -0.093 0.000 1.047 139 K CA 1.809 58.030 56.287 -0.110 0.000 0.930 139 K CB -0.189 32.084 32.500 -0.378 0.000 0.720 139 K HN 0.257 nan 8.250 nan 0.000 0.450 140 D N 0.832 121.185 120.400 -0.078 0.000 2.368 140 D HA 0.104 4.744 4.640 0.000 0.000 0.218 140 D C 0.018 176.294 176.300 -0.040 0.000 1.112 140 D CA 0.109 54.073 54.000 -0.060 0.000 0.834 140 D CB 0.312 41.075 40.800 -0.062 0.000 0.953 140 D HN 0.235 nan 8.370 nan 0.000 0.505 141 L N 1.559 122.761 121.223 -0.036 0.000 2.423 141 L HA 0.156 4.496 4.340 0.000 0.000 0.249 141 L C 1.355 178.200 176.870 -0.042 0.000 1.276 141 L CA -0.240 54.578 54.840 -0.037 0.000 1.199 141 L CB 0.184 42.219 42.059 -0.039 0.000 1.407 141 L HN -0.411 nan 8.230 nan 0.000 0.410 142 K N 0.780 121.157 120.400 -0.038 0.000 2.555 142 K HA -0.029 4.291 4.320 0.000 0.000 0.193 142 K C 1.108 177.674 176.600 -0.057 0.000 1.032 142 K CA 0.690 56.954 56.287 -0.039 0.000 1.004 142 K CB 0.141 32.624 32.500 -0.028 0.000 0.804 142 K HN 0.456 nan 8.250 nan 0.000 0.496 143 K N 0.150 120.508 120.400 -0.069 0.000 2.355 143 K HA 0.112 4.432 4.320 0.000 0.000 0.198 143 K C 0.123 176.630 176.600 -0.155 0.000 1.039 143 K CA -0.379 55.850 56.287 -0.097 0.000 1.075 143 K CB 0.354 32.808 32.500 -0.075 0.000 0.870 143 K HN -0.089 nan 8.250 nan 0.000 0.540 144 L N 2.141 123.280 121.223 -0.139 0.000 2.534 144 L HA -0.056 4.284 4.340 0.000 0.000 0.271 144 L C 0.717 177.451 176.870 -0.227 0.000 1.178 144 L CA 0.817 55.547 54.840 -0.184 0.000 0.907 144 L CB 0.543 42.526 42.059 -0.128 0.000 1.164 144 L HN -0.086 nan 8.230 nan 0.000 0.482 145 K N 1.960 122.149 120.400 -0.352 0.000 2.387 145 K HA 0.239 4.559 4.320 0.000 0.000 0.197 145 K C 0.137 176.575 176.600 -0.271 0.000 1.127 145 K CA 0.269 56.360 56.287 -0.327 0.000 0.950 145 K CB 0.539 32.773 32.500 -0.443 0.000 1.017 145 K HN 0.552 nan 8.250 nan 0.000 0.519 146 S N 0.929 116.433 115.700 -0.325 0.000 2.561 146 S HA 0.586 5.056 4.470 0.000 0.000 0.303 146 S C -1.684 172.763 174.600 -0.256 0.000 1.110 146 S CA -0.731 57.357 58.200 -0.187 0.000 1.034 146 S CB 0.613 63.800 63.200 -0.023 0.000 1.010 146 S HN 0.103 nan 8.310 nan 0.000 0.482 147 L N 4.209 125.313 121.223 -0.198 0.000 2.410 147 L HA 0.813 5.153 4.340 0.000 0.000 0.270 147 L C -0.837 175.943 176.870 -0.151 0.000 0.983 147 L CA 0.080 54.789 54.840 -0.219 0.000 0.822 147 L CB 2.107 44.088 42.059 -0.130 0.000 1.285 147 L HN 0.579 nan 8.230 nan 0.000 0.409 148 S N 4.878 120.438 115.700 -0.233 0.000 2.561 148 S HA 0.733 5.203 4.470 0.000 0.000 0.303 148 S C -0.574 174.029 174.600 0.004 0.000 1.110 148 S CA -0.410 57.759 58.200 -0.053 0.000 1.034 148 S CB 0.754 63.882 63.200 -0.119 0.000 1.010 148 S HN 0.724 nan 8.310 nan 0.000 0.482 149 L N 4.057 125.309 121.223 0.049 0.000 3.165 149 L HA 0.331 4.671 4.340 0.000 0.000 0.327 149 L C -0.094 176.807 176.870 0.050 0.000 1.294 149 L CA -0.175 54.690 54.840 0.041 0.000 0.838 149 L CB 0.629 42.695 42.059 0.013 0.000 1.274 149 L HN 0.605 nan 8.230 nan 0.000 0.590 150 E N -0.225 120.023 120.200 0.080 0.000 2.373 150 E HA 0.155 4.505 4.350 0.000 0.000 0.263 150 E C -0.181 176.482 176.600 0.106 0.000 1.073 150 E CA -0.514 55.910 56.400 0.040 0.000 0.894 150 E CB 0.349 30.092 29.700 0.073 0.000 1.008 150 E HN 0.188 nan 8.360 nan 0.000 0.420 151 H N 1.475 120.562 119.070 0.028 0.000 2.756 151 H HA -0.149 4.407 4.556 0.000 0.000 0.315 151 H C -0.146 175.194 175.328 0.020 0.000 1.210 151 H CA 0.326 56.387 56.048 0.022 0.000 1.150 151 H CB -1.310 28.466 29.762 0.024 0.000 1.463 151 H HN 0.576 nan 8.280 nan 0.000 0.427 152 N N -0.199 118.550 118.700 0.081 0.000 2.159 152 N HA 0.110 4.850 4.740 0.000 0.000 0.217 152 N C 1.359 176.891 175.510 0.036 0.000 1.223 152 N CA 0.722 53.807 53.050 0.058 0.000 0.896 152 N CB 1.115 39.626 38.487 0.040 0.000 1.064 152 N HN 0.634 nan 8.380 nan 0.000 0.518 153 G N 2.004 110.822 108.800 0.030 0.000 2.221 153 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 153 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 153 G C 0.062 174.966 174.900 0.007 0.000 1.041 153 G CA 0.053 45.164 45.100 0.018 0.000 0.807 153 G HN 0.295 nan 8.290 nan 0.000 0.502 154 I N 0.698 121.268 120.570 -0.001 0.000 2.519 154 I HA 0.379 4.549 4.170 0.000 0.000 0.287 154 I C 1.508 177.618 176.117 -0.013 0.000 1.047 154 I CA 0.462 61.759 61.300 -0.006 0.000 1.381 154 I CB 1.574 39.569 38.000 -0.008 0.000 1.417 154 I HN 0.297 nan 8.210 nan 0.000 0.540 155 S N 1.733 117.427 115.700 -0.011 0.000 2.818 155 S HA 0.094 4.564 4.470 0.000 0.000 0.251 155 S C 0.098 174.690 174.600 -0.014 0.000 1.083 155 S CA -0.378 57.814 58.200 -0.013 0.000 0.871 155 S CB 0.214 63.410 63.200 -0.007 0.000 0.831 155 S HN 0.647 nan 8.310 nan 0.000 0.470 156 D N 2.073 122.467 120.400 -0.011 0.000 2.329 156 D HA 0.430 5.070 4.640 0.000 0.000 0.232 156 D C 0.453 176.745 176.300 -0.014 0.000 1.088 156 D CA -0.681 53.312 54.000 -0.012 0.000 0.835 156 D CB 0.975 41.771 40.800 -0.007 0.000 1.078 156 D HN 0.518 nan 8.370 nan 0.000 0.495 157 I N 0.479 121.037 120.570 -0.020 0.000 3.856 157 I HA 0.323 4.493 4.170 0.000 0.000 0.330 157 I C 0.630 176.729 176.117 -0.029 0.000 1.546 157 I CA -0.599 60.687 61.300 -0.023 0.000 1.132 157 I CB 0.152 38.133 38.000 -0.031 0.000 1.157 157 I HN 0.069 nan 8.210 nan 0.000 0.440 158 N N 2.646 121.329 118.700 -0.027 0.000 2.364 158 N HA -0.099 4.641 4.740 0.000 0.000 0.183 158 N C 1.881 177.364 175.510 -0.046 0.000 1.022 158 N CA 1.560 54.586 53.050 -0.041 0.000 0.883 158 N CB -0.082 38.385 38.487 -0.032 0.000 0.965 158 N HN 0.669 nan 8.380 nan 0.000 0.438 159 G N 0.741 109.537 108.800 -0.006 0.000 2.509 159 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 159 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 159 G C 1.479 176.397 174.900 0.031 0.000 1.124 159 G CA 0.044 45.172 45.100 0.046 0.000 0.776 159 G HN 0.269 nan 8.290 nan 0.000 0.547 160 L N 0.442 121.650 121.223 -0.025 0.000 2.551 160 L HA 0.035 4.375 4.340 0.000 0.000 0.228 160 L C 2.643 179.464 176.870 -0.082 0.000 1.153 160 L CA -0.120 54.698 54.840 -0.037 0.000 0.851 160 L CB -0.185 41.846 42.059 -0.046 0.000 0.959 160 L HN 0.158 nan 8.230 nan 0.000 0.451 161 V N -0.186 119.627 119.914 -0.169 0.000 2.594 161 V HA -0.274 3.847 4.120 0.000 0.000 0.253 161 V C 2.217 178.151 176.094 -0.267 0.000 1.069 161 V CA 1.641 63.793 62.300 -0.246 0.000 1.082 161 V CB -0.590 31.030 31.823 -0.338 0.000 0.680 161 V HN 0.534 nan 8.190 nan 0.000 0.469 162 H N -0.339 118.710 119.070 -0.035 0.000 2.556 162 H HA 0.217 4.773 4.556 0.000 0.000 0.268 162 H C 0.698 176.001 175.328 -0.042 0.000 0.996 162 H CA 0.477 56.504 56.048 -0.035 0.000 1.157 162 H CB 0.026 29.769 29.762 -0.032 0.000 1.355 162 H HN 0.386 nan 8.280 nan 0.000 0.597 163 L N 2.660 123.896 121.223 0.022 0.000 2.892 163 L HA 0.179 4.519 4.340 0.000 0.000 0.251 163 L C -1.435 175.411 176.870 -0.039 0.000 1.339 163 L CA -1.169 53.664 54.840 -0.012 0.000 0.900 163 L CB 1.113 43.156 42.059 -0.027 0.000 1.246 163 L HN -0.063 nan 8.230 nan 0.000 0.524 164 P HA -0.209 nan 4.420 nan 0.000 0.225 164 P C 1.070 178.341 177.300 -0.048 0.000 1.148 164 P CA 1.062 64.136 63.100 -0.044 0.000 0.779 164 P CB 0.298 31.977 31.700 -0.036 0.000 0.780 165 Q N -0.510 119.259 119.800 -0.051 0.000 2.425 165 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 165 Q C 0.814 176.767 176.000 -0.078 0.000 0.933 165 Q CA -0.110 55.657 55.803 -0.061 0.000 0.939 165 Q CB -1.084 27.616 28.738 -0.064 0.000 1.044 165 Q HN 0.164 nan 8.270 nan 0.000 0.513 166 L N 2.631 123.805 121.223 -0.081 0.000 2.615 166 L HA -0.103 4.237 4.340 0.000 0.000 0.284 166 L C 0.982 177.800 176.870 -0.087 0.000 1.237 166 L CA 1.086 55.869 54.840 -0.096 0.000 0.905 166 L CB 0.457 42.462 42.059 -0.089 0.000 1.149 166 L HN 0.180 nan 8.230 nan 0.000 0.499 167 E N 0.800 120.944 120.200 -0.093 0.000 2.330 167 E HA 0.117 4.467 4.350 0.000 0.000 0.200 167 E C -0.225 176.341 176.600 -0.057 0.000 0.922 167 E CA 0.522 56.883 56.400 -0.065 0.000 0.935 167 E CB 0.469 30.137 29.700 -0.054 0.000 0.917 167 E HN 0.720 nan 8.360 nan 0.000 0.491 168 S N 0.561 116.222 115.700 -0.065 0.000 2.538 168 S HA 0.636 5.106 4.470 0.000 0.000 0.288 168 S C -1.117 173.388 174.600 -0.159 0.000 1.108 168 S CA -0.989 57.156 58.200 -0.092 0.000 0.971 168 S CB 2.208 65.460 63.200 0.087 0.000 1.041 168 S HN 0.055 nan 8.310 nan 0.000 0.483 169 L N 2.587 123.600 121.223 -0.350 0.000 2.476 169 L HA 0.640 4.980 4.340 0.000 0.000 0.269 169 L C -2.332 174.271 176.870 -0.446 0.000 0.965 169 L CA -0.512 54.169 54.840 -0.266 0.000 0.845 169 L CB 1.333 43.292 42.059 -0.166 0.000 1.259 169 L HN 0.829 nan 8.230 nan 0.000 0.403 170 Y N 6.040 126.309 120.300 -0.052 0.000 2.345 170 Y HA 0.560 5.110 4.550 0.000 0.000 0.331 170 Y C 0.248 176.122 175.900 -0.043 0.000 0.959 170 Y CA -0.586 57.493 58.100 -0.035 0.000 1.204 170 Y CB 1.562 40.013 38.460 -0.015 0.000 1.135 170 Y HN 0.484 nan 8.280 nan 0.000 0.477 171 L N 3.066 124.315 121.223 0.043 0.000 3.289 171 L HA 0.387 4.727 4.340 0.000 0.000 0.291 171 L C 1.111 177.962 176.870 -0.032 0.000 1.279 171 L CA -0.358 54.482 54.840 0.000 0.000 1.025 171 L CB 0.475 42.516 42.059 -0.029 0.000 1.413 171 L HN 0.803 nan 8.230 nan 0.000 0.593 172 G N -0.754 108.032 108.800 -0.022 0.000 2.554 172 G HA2 0.114 4.074 3.960 0.000 0.000 0.238 172 G HA3 0.114 4.074 3.960 0.000 0.000 0.238 172 G C 0.225 174.995 174.900 -0.217 0.000 1.259 172 G CA -0.042 45.007 45.100 -0.086 0.000 0.843 172 G HN 0.560 nan 8.290 nan 0.000 0.582 173 N N 0.303 118.853 118.700 -0.250 0.000 2.708 173 N HA -0.162 4.578 4.740 0.000 0.000 0.255 173 N C -0.027 175.324 175.510 -0.265 0.000 1.046 173 N CA 1.172 54.003 53.050 -0.365 0.000 0.715 173 N CB -0.765 37.154 38.487 -0.946 0.000 0.895 173 N HN 0.583 nan 8.380 nan 0.000 0.545 174 N N 0.084 118.699 118.700 -0.141 0.000 3.455 174 N HA 0.408 5.148 4.740 0.000 0.000 0.358 174 N C -0.179 175.296 175.510 -0.058 0.000 1.580 174 N CA -0.534 52.468 53.050 -0.080 0.000 0.692 174 N CB 0.720 39.169 38.487 -0.063 0.000 1.978 174 N HN 0.078 nan 8.380 nan 0.000 0.651 175 K N 0.818 121.194 120.400 -0.040 0.000 3.084 175 K HA 0.465 4.785 4.320 0.000 0.000 0.210 175 K C -0.523 176.058 176.600 -0.032 0.000 1.137 175 K CA -0.076 56.192 56.287 -0.031 0.000 1.010 175 K CB 0.346 32.839 32.500 -0.012 0.000 0.806 175 K HN 0.371 nan 8.250 nan 0.000 0.460 176 I N 1.226 121.769 120.570 -0.045 0.000 2.474 176 I HA 0.017 4.187 4.170 0.000 0.000 0.287 176 I C 1.487 177.577 176.117 -0.046 0.000 1.048 176 I CA 0.179 61.454 61.300 -0.042 0.000 1.383 176 I CB 1.355 39.326 38.000 -0.047 0.000 1.412 176 I HN 0.275 nan 8.210 nan 0.000 0.531 177 T N -0.846 113.690 114.554 -0.030 0.000 3.115 177 T HA 0.092 4.442 4.350 0.000 0.000 0.256 177 T C 0.330 175.019 174.700 -0.019 0.000 0.970 177 T CA -0.190 61.898 62.100 -0.021 0.000 1.010 177 T CB 0.167 69.036 68.868 0.003 0.000 1.151 177 T HN 0.447 nan 8.240 nan 0.000 0.479 178 D N 2.011 122.399 120.400 -0.019 0.000 2.317 178 D HA 0.332 4.972 4.640 0.000 0.000 0.234 178 D C 0.543 176.826 176.300 -0.028 0.000 1.112 178 D CA -0.958 53.029 54.000 -0.020 0.000 0.840 178 D CB 0.938 41.728 40.800 -0.017 0.000 1.078 178 D HN 0.626 nan 8.370 nan 0.000 0.486 179 I N 0.614 121.165 120.570 -0.031 0.000 3.762 179 I HA 0.175 4.345 4.170 0.000 0.000 0.333 179 I C 1.042 177.137 176.117 -0.038 0.000 1.566 179 I CA -0.538 60.739 61.300 -0.038 0.000 1.129 179 I CB 0.363 38.337 38.000 -0.042 0.000 1.218 179 I HN 0.027 nan 8.210 nan 0.000 0.456 180 T N 1.108 115.641 114.554 -0.034 0.000 2.653 180 T HA -0.233 4.117 4.350 0.000 0.000 0.268 180 T C 1.978 176.652 174.700 -0.043 0.000 1.035 180 T CA 2.135 64.214 62.100 -0.035 0.000 1.154 180 T CB -0.241 68.609 68.868 -0.031 0.000 0.862 180 T HN 0.406 nan 8.240 nan 0.000 0.441 181 V N 1.543 121.428 119.914 -0.048 0.000 2.453 181 V HA -0.136 3.984 4.120 0.000 0.000 0.252 181 V C 2.170 178.228 176.094 -0.061 0.000 1.068 181 V CA 1.511 63.775 62.300 -0.060 0.000 1.070 181 V CB -0.614 31.170 31.823 -0.066 0.000 0.664 181 V HN 0.538 nan 8.190 nan 0.000 0.461 182 L N 0.802 121.992 121.223 -0.055 0.000 2.353 182 L HA -0.121 4.220 4.340 0.000 0.000 0.220 182 L C 2.600 179.439 176.870 -0.053 0.000 1.133 182 L CA 1.566 56.373 54.840 -0.056 0.000 0.798 182 L CB -0.803 41.223 42.059 -0.055 0.000 0.922 182 L HN 0.620 nan 8.230 nan 0.000 0.445 183 S N -0.638 115.033 115.700 -0.049 0.000 2.447 183 S HA -0.101 4.370 4.470 0.000 0.000 0.233 183 S C 1.949 176.521 174.600 -0.046 0.000 1.006 183 S CA 0.400 58.574 58.200 -0.044 0.000 0.957 183 S CB -0.192 62.985 63.200 -0.039 0.000 0.773 183 S HN 0.381 nan 8.310 nan 0.000 0.507 184 R N 0.295 120.763 120.500 -0.054 0.000 2.275 184 R HA 0.278 4.618 4.340 0.000 0.000 0.199 184 R C -0.116 176.151 176.300 -0.055 0.000 0.989 184 R CA 0.186 56.252 56.100 -0.056 0.000 1.016 184 R CB -0.743 29.514 30.300 -0.071 0.000 0.918 184 R HN 0.374 nan 8.270 nan 0.000 0.473 185 L N 2.094 123.284 121.223 -0.057 0.000 2.648 185 L HA 0.097 4.437 4.340 0.000 0.000 0.238 185 L C 1.484 178.323 176.870 -0.051 0.000 1.316 185 L CA 0.325 55.131 54.840 -0.057 0.000 1.241 185 L CB 0.007 42.028 42.059 -0.064 0.000 1.499 185 L HN 0.090 nan 8.230 nan 0.000 0.411 186 T N -3.666 110.861 114.554 -0.045 0.000 3.025 186 T HA -0.108 4.242 4.350 0.000 0.000 0.270 186 T C 1.540 176.217 174.700 -0.038 0.000 1.126 186 T CA 0.820 62.896 62.100 -0.039 0.000 1.105 186 T CB -0.085 68.763 68.868 -0.034 0.000 0.884 186 T HN 0.168 nan 8.240 nan 0.000 0.522 187 K N 0.689 121.063 120.400 -0.042 0.000 2.404 187 K HA 0.326 4.646 4.320 0.000 0.000 0.194 187 K C 0.631 177.205 176.600 -0.043 0.000 1.023 187 K CA -0.125 56.138 56.287 -0.040 0.000 1.094 187 K CB -0.143 32.330 32.500 -0.044 0.000 0.841 187 K HN 0.475 nan 8.250 nan 0.000 0.523 188 L N 2.442 123.635 121.223 -0.050 0.000 2.499 188 L HA -0.076 4.264 4.340 0.000 0.000 0.273 188 L C 0.969 177.813 176.870 -0.044 0.000 1.195 188 L CA 0.226 55.032 54.840 -0.056 0.000 0.882 188 L CB 0.309 42.327 42.059 -0.069 0.000 1.133 188 L HN 0.209 nan 8.230 nan 0.000 0.483 189 D N -1.328 119.051 120.400 -0.035 0.000 2.498 189 D HA 0.047 4.687 4.640 0.000 0.000 0.223 189 D C -0.013 176.278 176.300 -0.014 0.000 1.125 189 D CA -0.046 53.944 54.000 -0.018 0.000 0.835 189 D CB 0.705 41.507 40.800 0.003 0.000 1.086 189 D HN 0.331 nan 8.370 nan 0.000 0.510 190 T N 0.669 115.201 114.554 -0.036 0.000 2.949 190 T HA 0.522 4.872 4.350 0.000 0.000 0.300 190 T C -1.750 172.852 174.700 -0.163 0.000 0.988 190 T CA -0.589 61.486 62.100 -0.043 0.000 0.993 190 T CB 1.741 70.617 68.868 0.014 0.000 0.984 190 T HN 0.106 nan 8.240 nan 0.000 0.442 191 L N 2.811 123.969 121.223 -0.109 0.000 2.438 191 L HA 0.830 5.170 4.340 0.000 0.000 0.270 191 L C -0.813 176.044 176.870 -0.022 0.000 0.972 191 L CA -0.233 54.518 54.840 -0.148 0.000 0.831 191 L CB 2.290 44.289 42.059 -0.099 0.000 1.273 191 L HN 0.571 nan 8.230 nan 0.000 0.405 192 S N 5.196 120.831 115.700 -0.108 0.000 2.596 192 S HA 0.664 5.135 4.470 0.000 0.000 0.318 192 S C -0.214 174.383 174.600 -0.006 0.000 1.097 192 S CA -0.459 57.764 58.200 0.037 0.000 1.080 192 S CB 0.615 63.818 63.200 0.005 0.000 0.991 192 S HN 0.724 nan 8.310 nan 0.000 0.471 193 L N 4.227 125.454 121.223 0.006 0.000 3.267 193 L HA 0.312 4.652 4.340 0.000 0.000 0.289 193 L C 0.591 177.431 176.870 -0.050 0.000 1.260 193 L CA -0.374 54.445 54.840 -0.035 0.000 1.034 193 L CB 0.273 42.302 42.059 -0.049 0.000 1.413 193 L HN 0.717 nan 8.230 nan 0.000 0.594 194 E N -0.437 119.745 120.200 -0.030 0.000 2.415 194 E HA -0.078 4.272 4.350 0.000 0.000 0.262 194 E C -0.199 176.350 176.600 -0.085 0.000 1.038 194 E CA -0.349 56.013 56.400 -0.062 0.000 0.921 194 E CB 0.458 30.136 29.700 -0.036 0.000 0.950 194 E HN 0.072 nan 8.360 nan 0.000 0.438 195 D N 1.387 121.729 120.400 -0.096 0.000 2.746 195 D HA -0.154 4.486 4.640 0.000 0.000 0.241 195 D C -0.940 175.293 176.300 -0.111 0.000 1.140 195 D CA 0.593 54.539 54.000 -0.091 0.000 0.707 195 D CB -0.829 39.928 40.800 -0.072 0.000 1.034 195 D HN 0.616 nan 8.370 nan 0.000 0.423 196 N N -0.231 118.385 118.700 -0.139 0.000 3.550 196 N HA 0.332 5.073 4.740 0.000 0.000 0.357 196 N C 0.010 175.383 175.510 -0.228 0.000 1.585 196 N CA -0.281 52.683 53.050 -0.142 0.000 0.651 196 N CB 0.498 38.914 38.487 -0.118 0.000 2.273 196 N HN 0.107 nan 8.380 nan 0.000 0.631 197 Q N 0.719 120.388 119.800 -0.219 0.000 2.227 197 Q HA 0.455 4.795 4.340 0.000 0.000 0.332 197 Q C -0.715 175.169 176.000 -0.194 0.000 0.878 197 Q CA -0.065 55.544 55.803 -0.324 0.000 1.120 197 Q CB 0.823 29.507 28.738 -0.090 0.000 1.315 197 Q HN 0.430 nan 8.270 nan 0.000 0.414 198 I N -0.077 120.381 120.570 -0.187 0.000 2.519 198 I HA 0.121 4.291 4.170 0.000 0.000 0.287 198 I C 0.846 176.944 176.117 -0.031 0.000 1.047 198 I CA 0.251 61.502 61.300 -0.083 0.000 1.381 198 I CB 1.576 39.529 38.000 -0.079 0.000 1.417 198 I HN 0.147 nan 8.210 nan 0.000 0.540 199 S N 1.619 117.330 115.700 0.019 0.000 2.830 199 S HA 0.032 4.502 4.470 0.000 0.000 0.249 199 S C -0.011 174.600 174.600 0.017 0.000 1.084 199 S CA -0.083 58.147 58.200 0.050 0.000 0.852 199 S CB 0.258 63.502 63.200 0.073 0.000 0.802 199 S HN 0.767 nan 8.310 nan 0.000 0.481 200 D N 1.975 122.378 120.400 0.005 0.000 2.317 200 D HA 0.309 4.949 4.640 0.000 0.000 0.234 200 D C 0.419 176.709 176.300 -0.016 0.000 1.112 200 D CA -0.447 53.550 54.000 -0.005 0.000 0.840 200 D CB 0.547 41.344 40.800 -0.005 0.000 1.078 200 D HN 0.384 nan 8.370 nan 0.000 0.486 201 I N 1.108 121.666 120.570 -0.019 0.000 3.974 201 I HA 0.164 4.334 4.170 0.000 0.000 0.334 201 I C 0.867 176.968 176.117 -0.027 0.000 1.437 201 I CA -0.452 60.831 61.300 -0.027 0.000 1.113 201 I CB 0.497 38.478 38.000 -0.032 0.000 1.063 201 I HN 0.114 nan 8.210 nan 0.000 0.400 202 V N 2.361 122.261 119.914 -0.022 0.000 2.453 202 V HA -0.128 3.992 4.120 0.000 0.000 0.252 202 V C -0.082 175.996 176.094 -0.025 0.000 1.068 202 V CA 2.142 64.429 62.300 -0.021 0.000 1.070 202 V CB -1.711 30.101 31.823 -0.018 0.000 0.664 202 V HN 0.423 nan 8.190 nan 0.000 0.461 203 P HA -0.101 nan 4.420 nan 0.000 0.223 203 P C 1.521 178.800 177.300 -0.035 0.000 1.144 203 P CA 1.191 64.272 63.100 -0.032 0.000 0.783 203 P CB -0.055 31.624 31.700 -0.034 0.000 0.771 204 L N -2.198 119.003 121.223 -0.036 0.000 2.509 204 L HA 0.119 4.459 4.340 0.000 0.000 0.222 204 L C 2.289 179.137 176.870 -0.035 0.000 1.123 204 L CA 0.388 55.205 54.840 -0.039 0.000 0.856 204 L CB -0.860 41.173 42.059 -0.043 0.000 0.985 204 L HN -0.063 nan 8.230 nan 0.000 0.456 205 A N 1.019 123.821 122.820 -0.031 0.000 1.927 205 A HA -0.192 4.128 4.320 0.000 0.000 0.220 205 A C 2.177 179.745 177.584 -0.027 0.000 1.185 205 A CA 2.043 54.063 52.037 -0.027 0.000 0.639 205 A CB -0.987 17.999 19.000 -0.023 0.000 0.820 205 A HN 0.438 nan 8.150 nan 0.000 0.451 206 G N -1.174 107.610 108.800 -0.028 0.000 3.141 206 G HA2 0.377 4.337 3.960 0.000 0.000 0.218 206 G HA3 0.377 4.337 3.960 0.000 0.000 0.218 206 G C 0.459 175.341 174.900 -0.029 0.000 1.170 206 G CA -0.299 44.785 45.100 -0.026 0.000 0.769 206 G HN 0.389 nan 8.290 nan 0.000 0.546 207 L N 2.810 124.013 121.223 -0.032 0.000 2.423 207 L HA 0.125 4.465 4.340 0.000 0.000 0.249 207 L C 2.175 179.026 176.870 -0.032 0.000 1.276 207 L CA -0.069 54.750 54.840 -0.035 0.000 1.199 207 L CB -0.242 41.792 42.059 -0.041 0.000 1.407 207 L HN 0.235 nan 8.230 nan 0.000 0.410 208 T N -2.791 111.747 114.554 -0.027 0.000 2.822 208 T HA -0.171 4.179 4.350 0.000 0.000 0.270 208 T C 1.601 176.288 174.700 -0.022 0.000 1.064 208 T CA 0.870 62.956 62.100 -0.023 0.000 1.131 208 T CB -0.055 68.802 68.868 -0.019 0.000 0.858 208 T HN 0.255 nan 8.240 nan 0.000 0.483 209 K N 0.910 121.295 120.400 -0.024 0.000 2.459 209 K HA 0.297 4.617 4.320 0.000 0.000 0.193 209 K C 0.769 177.355 176.600 -0.023 0.000 1.030 209 K CA -0.121 56.154 56.287 -0.020 0.000 1.026 209 K CB -0.486 32.002 32.500 -0.020 0.000 0.809 209 K HN 0.492 nan 8.250 nan 0.000 0.504 210 L N 1.852 123.056 121.223 -0.031 0.000 2.559 210 L HA -0.085 4.255 4.340 0.000 0.000 0.274 210 L C 1.453 178.302 176.870 -0.036 0.000 1.205 210 L CA 0.498 55.315 54.840 -0.038 0.000 0.907 210 L CB 0.296 42.325 42.059 -0.050 0.000 1.153 210 L HN 0.182 nan 8.230 nan 0.000 0.490 211 Q N 1.672 121.454 119.800 -0.030 0.000 2.477 211 Q HA 0.197 4.537 4.340 0.000 0.000 0.252 211 Q C -0.265 175.705 176.000 -0.050 0.000 0.869 211 Q CA 0.199 55.987 55.803 -0.025 0.000 0.969 211 Q CB 0.936 29.675 28.738 0.002 0.000 1.144 211 Q HN 0.628 nan 8.270 nan 0.000 0.577 212 N N 1.099 119.767 118.700 -0.054 0.000 2.491 212 N HA 0.340 5.080 4.740 0.000 0.000 0.274 212 N C -1.778 173.609 175.510 -0.205 0.000 1.023 212 N CA -0.254 52.717 53.050 -0.130 0.000 0.902 212 N CB 2.467 40.992 38.487 0.065 0.000 1.267 212 N HN -0.012 nan 8.380 nan 0.000 0.503 213 L N 3.198 124.179 121.223 -0.403 0.000 2.376 213 L HA 0.484 4.824 4.340 0.000 0.000 0.275 213 L C -1.759 174.835 176.870 -0.460 0.000 0.987 213 L CA -0.694 53.969 54.840 -0.294 0.000 0.828 213 L CB 0.758 42.714 42.059 -0.172 0.000 1.249 213 L HN 0.347 nan 8.230 nan 0.000 0.409 214 Y N 6.078 126.341 120.300 -0.061 0.000 2.356 214 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 214 Y C 0.362 176.196 175.900 -0.111 0.000 0.958 214 Y CA -0.592 57.465 58.100 -0.072 0.000 1.196 214 Y CB 1.308 39.750 38.460 -0.029 0.000 1.137 214 Y HN 0.472 nan 8.280 nan 0.000 0.485 215 L N 2.119 123.308 121.223 -0.057 0.000 3.229 215 L HA 0.195 4.535 4.340 0.000 0.000 0.286 215 L C 0.601 177.361 176.870 -0.183 0.000 1.239 215 L CA -0.285 54.495 54.840 -0.101 0.000 1.035 215 L CB 0.337 42.339 42.059 -0.095 0.000 1.408 215 L HN 0.578 nan 8.230 nan 0.000 0.593 216 S N 0.138 115.652 115.700 -0.310 0.000 2.580 216 S HA 0.159 4.629 4.470 0.000 0.000 0.266 216 S C 0.548 174.985 174.600 -0.272 0.000 1.354 216 S CA -0.277 57.615 58.200 -0.513 0.000 1.008 216 S CB 0.469 62.944 63.200 -1.210 0.000 0.898 216 S HN 0.367 nan 8.310 nan 0.000 0.555 217 K N 0.965 121.248 120.400 -0.194 0.000 3.393 217 K HA -0.161 4.159 4.320 0.000 0.000 0.272 217 K C -0.343 176.184 176.600 -0.123 0.000 1.004 217 K CA 0.599 56.835 56.287 -0.085 0.000 0.764 217 K CB -1.843 30.630 32.500 -0.045 0.000 1.373 217 K HN 0.667 nan 8.250 nan 0.000 0.458 218 N N -0.641 117.981 118.700 -0.131 0.000 3.566 218 N HA 0.336 5.076 4.740 0.000 0.000 0.354 218 N C -0.415 175.008 175.510 -0.145 0.000 1.632 218 N CA -0.659 52.242 53.050 -0.248 0.000 0.690 218 N CB 0.756 39.135 38.487 -0.180 0.000 2.273 218 N HN 0.314 nan 8.380 nan 0.000 0.643 219 H N 0.043 119.100 119.070 -0.022 0.000 2.591 219 H HA 0.458 5.015 4.556 0.000 0.000 0.241 219 H C -0.534 174.784 175.328 -0.016 0.000 1.292 219 H CA -0.151 55.889 56.048 -0.014 0.000 1.022 219 H CB 0.462 30.218 29.762 -0.011 0.000 1.875 219 H HN 0.202 nan 8.280 nan 0.000 0.570 220 I N 0.595 121.206 120.570 0.069 0.000 2.365 220 I HA 0.128 4.298 4.170 0.000 0.000 0.291 220 I C 0.465 176.599 176.117 0.028 0.000 1.004 220 I CA 0.102 61.421 61.300 0.031 0.000 1.311 220 I CB 1.844 39.840 38.000 -0.005 0.000 1.401 220 I HN 0.296 nan 8.210 nan 0.000 0.491 221 S N 1.999 117.712 115.700 0.021 0.000 2.807 221 S HA 0.046 4.516 4.470 0.000 0.000 0.247 221 S C 0.312 174.917 174.600 0.007 0.000 1.078 221 S CA -0.097 58.113 58.200 0.016 0.000 0.867 221 S CB 0.280 63.489 63.200 0.014 0.000 0.797 221 S HN 0.684 nan 8.310 nan 0.000 0.515 222 D N 1.607 122.009 120.400 0.004 0.000 2.295 222 D HA 0.251 4.891 4.640 0.000 0.000 0.248 222 D C -0.045 176.252 176.300 -0.005 0.000 1.154 222 D CA 0.053 54.052 54.000 -0.001 0.000 0.857 222 D CB 0.844 41.643 40.800 -0.002 0.000 1.117 222 D HN 0.192 nan 8.370 nan 0.000 0.468 223 L N 3.830 125.049 121.223 -0.007 0.000 2.857 223 L HA 0.175 4.515 4.340 0.000 0.000 0.249 223 L C 1.980 178.843 176.870 -0.013 0.000 1.172 223 L CA -0.372 54.461 54.840 -0.011 0.000 0.980 223 L CB 0.131 42.184 42.059 -0.010 0.000 1.299 223 L HN 0.209 nan 8.230 nan 0.000 0.535 224 R N 2.272 122.765 120.500 -0.011 0.000 2.117 224 R HA -0.144 4.196 4.340 0.000 0.000 0.243 224 R C 2.126 178.418 176.300 -0.015 0.000 1.143 224 R CA 1.827 57.920 56.100 -0.011 0.000 0.968 224 R CB -0.464 29.830 30.300 -0.009 0.000 0.863 224 R HN 0.315 nan 8.270 nan 0.000 0.444 225 A N 0.226 123.036 122.820 -0.017 0.000 2.131 225 A HA -0.078 4.242 4.320 0.000 0.000 0.220 225 A C 1.847 179.417 177.584 -0.024 0.000 1.158 225 A CA 1.373 53.398 52.037 -0.021 0.000 0.665 225 A CB -0.533 18.453 19.000 -0.023 0.000 0.795 225 A HN 0.393 nan 8.150 nan 0.000 0.460 226 L N -1.522 119.687 121.223 -0.023 0.000 2.592 226 L HA 0.114 4.454 4.340 0.000 0.000 0.227 226 L C 2.592 179.449 176.870 -0.021 0.000 1.127 226 L CA 0.382 55.206 54.840 -0.026 0.000 0.884 226 L CB -0.351 41.692 42.059 -0.028 0.000 1.065 226 L HN 0.369 nan 8.230 nan 0.000 0.457 227 A N 0.824 123.633 122.820 -0.018 0.000 1.933 227 A HA -0.070 4.250 4.320 0.000 0.000 0.218 227 A C 2.253 179.828 177.584 -0.015 0.000 1.175 227 A CA 1.714 53.742 52.037 -0.015 0.000 0.628 227 A CB -0.722 18.271 19.000 -0.012 0.000 0.814 227 A HN 0.415 nan 8.150 nan 0.000 0.444 228 G N -1.013 107.777 108.800 -0.017 0.000 2.880 228 G HA2 0.329 4.290 3.960 0.000 0.000 0.209 228 G HA3 0.329 4.290 3.960 0.000 0.000 0.209 228 G C 0.463 175.352 174.900 -0.018 0.000 1.157 228 G CA -0.315 44.775 45.100 -0.017 0.000 0.779 228 G HN 0.379 nan 8.290 nan 0.000 0.539 229 L N 1.018 122.228 121.223 -0.022 0.000 2.385 229 L HA 0.260 4.600 4.340 0.000 0.000 0.281 229 L C 1.038 177.896 176.870 -0.021 0.000 1.106 229 L CA -0.180 54.645 54.840 -0.024 0.000 0.856 229 L CB 1.147 43.187 42.059 -0.031 0.000 1.186 229 L HN 0.104 nan 8.230 nan 0.000 0.453 230 K N 1.834 122.223 120.400 -0.018 0.000 2.334 230 K HA 0.077 4.397 4.320 0.000 0.000 0.195 230 K C 0.674 177.266 176.600 -0.014 0.000 1.045 230 K CA 0.475 56.754 56.287 -0.014 0.000 1.004 230 K CB 0.283 32.777 32.500 -0.011 0.000 0.837 230 K HN 0.549 nan 8.250 nan 0.000 0.510 231 N N 0.724 119.414 118.700 -0.016 0.000 2.235 231 N HA 0.124 4.864 4.740 0.000 0.000 0.209 231 N C -0.578 174.920 175.510 -0.019 0.000 1.122 231 N CA -0.120 52.922 53.050 -0.014 0.000 0.845 231 N CB 0.365 38.846 38.487 -0.011 0.000 1.004 231 N HN -0.034 nan 8.380 nan 0.000 0.499 232 L N 0.992 122.198 121.223 -0.028 0.000 2.513 232 L HA 0.004 4.344 4.340 0.000 0.000 0.272 232 L C 0.471 177.321 176.870 -0.034 0.000 1.187 232 L CA 0.404 55.220 54.840 -0.041 0.000 0.895 232 L CB 0.636 42.665 42.059 -0.050 0.000 1.147 232 L HN 0.240 nan 8.230 nan 0.000 0.483 233 D N 1.833 122.211 120.400 -0.036 0.000 2.514 233 D HA 0.121 4.761 4.640 0.000 0.000 0.249 233 D C -0.069 176.209 176.300 -0.037 0.000 1.036 233 D CA 0.704 54.691 54.000 -0.022 0.000 0.911 233 D CB 1.079 41.878 40.800 -0.002 0.000 1.145 233 D HN 0.186 nan 8.370 nan 0.000 0.495 234 V N 2.017 121.883 119.914 -0.081 0.000 2.531 234 V HA 0.459 4.579 4.120 0.000 0.000 0.301 234 V C -1.014 174.932 176.094 -0.246 0.000 1.034 234 V CA -0.806 61.410 62.300 -0.140 0.000 0.865 234 V CB 2.574 34.302 31.823 -0.159 0.000 0.995 234 V HN -0.012 nan 8.190 nan 0.000 0.424 235 L N 4.646 125.752 121.223 -0.195 0.000 2.516 235 L HA 0.625 4.965 4.340 0.000 0.000 0.267 235 L C -0.793 176.005 176.870 -0.121 0.000 0.957 235 L CA 0.061 54.784 54.840 -0.195 0.000 0.860 235 L CB 2.115 44.107 42.059 -0.111 0.000 1.265 235 L HN 0.707 nan 8.230 nan 0.000 0.403 236 E N 6.096 126.202 120.200 -0.157 0.000 2.155 236 E HA 0.425 4.775 4.350 0.000 0.000 0.264 236 E C -0.304 176.191 176.600 -0.174 0.000 0.886 236 E CA -0.317 56.041 56.400 -0.070 0.000 0.752 236 E CB 2.002 31.697 29.700 -0.009 0.000 1.133 236 E HN 0.682 nan 8.360 nan 0.000 0.414 237 L N 3.130 124.285 121.223 -0.112 0.000 3.135 237 L HA 0.219 4.559 4.340 0.000 0.000 0.279 237 L C 0.198 177.014 176.870 -0.090 0.000 1.200 237 L CA -0.416 54.352 54.840 -0.120 0.000 1.016 237 L CB 0.121 42.158 42.059 -0.037 0.000 1.391 237 L HN 0.463 nan 8.230 nan 0.000 0.588 238 F N -1.262 118.702 119.950 0.024 0.000 2.485 238 F HA 0.342 4.869 4.527 0.000 0.000 0.327 238 F C 1.325 177.144 175.800 0.032 0.000 1.203 238 F CA -0.523 57.494 58.000 0.027 0.000 1.295 238 F CB -0.012 39.005 39.000 0.030 0.000 1.191 238 F HN -0.015 nan 8.300 nan 0.000 0.588 239 S N 0.198 116.085 115.700 0.313 0.000 3.749 239 S HA -0.192 4.278 4.470 0.000 0.000 0.348 239 S C -0.372 174.281 174.600 0.088 0.000 1.045 239 S CA 0.349 58.672 58.200 0.206 0.000 1.051 239 S CB -1.589 61.785 63.200 0.290 0.000 0.898 239 S HN 0.725 nan 8.310 nan 0.000 0.472 240 Q N 1.047 120.890 119.800 0.072 0.000 2.286 240 Q HA 0.439 4.780 4.340 0.000 0.000 0.257 240 Q C 0.280 176.338 176.000 0.097 0.000 0.941 240 Q CA -0.059 55.782 55.803 0.064 0.000 0.912 240 Q CB 1.085 29.851 28.738 0.046 0.000 1.192 240 Q HN 0.452 nan 8.270 nan 0.000 0.410 241 E N 1.788 122.084 120.200 0.161 0.000 2.070 241 E HA 0.278 4.628 4.350 0.000 0.000 0.261 241 E C -1.180 175.460 176.600 0.067 0.000 0.926 241 E CA -0.219 56.261 56.400 0.133 0.000 0.760 241 E CB -0.025 29.775 29.700 0.167 0.000 1.133 241 E HN 0.560 nan 8.360 nan 0.000 0.420 242 C N 0.000 119.312 119.300 0.020 0.000 2.653 242 C HA 0.000 4.460 4.460 0.000 0.000 0.325 242 C CA 0.000 59.004 59.018 -0.023 0.000 1.963 242 C CB 0.000 27.745 27.740 0.009 0.000 2.134 242 C HN 0.000 nan 8.230 nan 0.000 0.568