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 1d0b_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVSTPIK QIFPDDAFAE 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 0.000 176.478 176.600 -0.203 0.000 1.382 36 E CA 0.000 56.215 56.400 -0.308 0.000 0.976 36 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 37 T N -0.807 113.785 114.554 0.064 0.000 2.843 37 T HA 0.702 5.052 4.350 0.000 0.000 0.302 37 T C -0.431 174.460 174.700 0.319 0.000 1.232 37 T CA -0.609 61.656 62.100 0.275 0.000 1.009 37 T CB 0.505 69.447 68.868 0.124 0.000 1.254 37 T HN 0.743 nan 8.240 nan 0.000 0.504 38 I N -0.502 120.187 120.570 0.199 0.000 2.392 38 I HA 0.614 4.784 4.170 0.000 0.000 0.295 38 I C 1.026 177.169 176.117 0.043 0.000 0.985 38 I CA -0.689 60.643 61.300 0.053 0.000 1.221 38 I CB 1.914 39.862 38.000 -0.087 0.000 1.366 38 I HN 0.790 nan 8.210 nan 0.000 0.467 39 T N 3.808 118.379 114.554 0.029 0.000 3.057 39 T HA 0.160 4.510 4.350 0.000 0.000 0.254 39 T C 0.294 175.000 174.700 0.009 0.000 1.094 39 T CA 0.340 62.453 62.100 0.022 0.000 1.088 39 T CB 0.113 68.994 68.868 0.021 0.000 0.934 39 T HN 0.516 nan 8.240 nan 0.000 0.497 40 V N 0.354 120.267 119.914 -0.002 0.000 3.078 40 V HA 0.644 4.764 4.120 0.000 0.000 0.311 40 V C -0.266 175.817 176.094 -0.017 0.000 1.138 40 V CA -0.956 61.340 62.300 -0.007 0.000 1.007 40 V CB 1.929 33.747 31.823 -0.008 0.000 1.045 40 V HN 0.231 nan 8.190 nan 0.000 0.432 41 S N 2.680 118.372 115.700 -0.013 0.000 2.573 41 S HA 0.296 4.766 4.470 0.000 0.000 0.297 41 S C -0.101 174.482 174.600 -0.028 0.000 1.280 41 S CA 0.676 58.866 58.200 -0.017 0.000 1.061 41 S CB -0.303 62.891 63.200 -0.010 0.000 0.812 41 S HN 0.988 nan 8.310 nan 0.000 0.500 42 T N 7.170 121.702 114.554 -0.036 0.000 2.993 42 T HA 0.448 4.798 4.350 0.000 0.000 0.312 42 T C -2.959 171.719 174.700 -0.037 0.000 1.115 42 T CA -0.901 61.169 62.100 -0.050 0.000 1.027 42 T CB 1.866 70.677 68.868 -0.095 0.000 1.116 42 T HN 0.309 nan 8.240 nan 0.000 0.464 43 P HA 0.246 nan 4.420 nan 0.000 0.265 43 P C 0.802 178.108 177.300 0.009 0.000 1.193 43 P CA -0.154 62.941 63.100 -0.009 0.000 0.765 43 P CB 0.450 32.145 31.700 -0.008 0.000 0.823 44 I N 3.272 123.868 120.570 0.043 0.000 2.208 44 I HA -0.328 3.842 4.170 0.000 0.000 0.245 44 I C 2.188 178.407 176.117 0.170 0.000 1.097 44 I CA 1.805 63.185 61.300 0.133 0.000 1.363 44 I CB -0.559 37.477 38.000 0.060 0.000 1.051 44 I HN 0.477 nan 8.210 nan 0.000 0.413 45 K N 0.282 120.733 120.400 0.084 0.000 2.360 45 K HA -0.176 4.144 4.320 0.000 0.000 0.201 45 K C 1.767 178.396 176.600 0.048 0.000 1.046 45 K CA 1.012 57.346 56.287 0.079 0.000 0.945 45 K CB -0.151 32.376 32.500 0.044 0.000 0.750 45 K HN 0.308 nan 8.250 nan 0.000 0.464 46 Q N 0.541 120.344 119.800 0.004 0.000 2.354 46 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 46 Q C 1.963 177.891 176.000 -0.119 0.000 0.933 46 Q CA 0.788 56.565 55.803 -0.043 0.000 0.901 46 Q CB 0.197 28.903 28.738 -0.054 0.000 1.007 46 Q HN 0.484 nan 8.270 nan 0.000 0.495 47 I N -1.163 119.290 120.570 -0.195 0.000 2.731 47 I HA -0.038 4.132 4.170 0.000 0.000 0.260 47 I C 0.001 175.756 176.117 -0.603 0.000 1.138 47 I CA 0.438 61.424 61.300 -0.523 0.000 1.461 47 I CB 0.306 37.812 38.000 -0.822 0.000 1.128 47 I HN -0.089 nan 8.210 nan 0.000 0.438 48 F N 1.499 121.443 119.950 -0.010 0.000 2.307 48 F HA 0.343 4.870 4.527 0.000 0.000 0.369 48 F C -1.777 174.074 175.800 0.085 0.000 1.076 48 F CA -2.216 55.829 58.000 0.076 0.000 1.149 48 F CB 0.257 39.251 39.000 -0.010 0.000 1.410 48 F HN -0.227 nan 8.300 nan 0.000 0.481 49 P HA -0.206 nan 4.420 nan 0.000 0.215 49 P C 0.311 177.705 177.300 0.156 0.000 1.157 49 P CA 1.244 64.425 63.100 0.135 0.000 0.874 49 P CB 0.183 31.943 31.700 0.100 0.000 0.790 50 D N -0.001 120.528 120.400 0.215 0.000 2.382 50 D HA -0.071 4.569 4.640 0.000 0.000 0.259 50 D C 0.523 176.938 176.300 0.190 0.000 1.224 50 D CA 0.251 54.366 54.000 0.191 0.000 0.894 50 D CB 0.393 41.324 40.800 0.219 0.000 1.127 50 D HN 0.009 nan 8.370 nan 0.000 0.487 51 D N 3.532 124.005 120.400 0.122 0.000 2.144 51 D HA -0.151 4.489 4.640 0.000 0.000 0.199 51 D C 1.750 178.104 176.300 0.089 0.000 0.984 51 D CA 1.005 55.060 54.000 0.091 0.000 0.834 51 D CB -0.026 40.810 40.800 0.060 0.000 0.955 51 D HN 0.559 nan 8.370 nan 0.000 0.465 52 A N 0.436 123.321 122.820 0.108 0.000 1.898 52 A HA -0.153 4.167 4.320 0.000 0.000 0.216 52 A C 2.016 179.697 177.584 0.161 0.000 1.181 52 A CA 0.767 52.867 52.037 0.105 0.000 0.620 52 A CB -0.795 18.263 19.000 0.097 0.000 0.819 52 A HN 0.187 nan 8.150 nan 0.000 0.442 53 F N 0.972 120.932 119.950 0.016 0.000 2.206 53 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 53 F C 2.505 178.253 175.800 -0.087 0.000 1.090 53 F CA 0.500 58.495 58.000 -0.009 0.000 1.323 53 F CB -0.659 38.378 39.000 0.063 0.000 1.028 53 F HN 0.248 nan 8.300 nan 0.000 0.492 54 A N -0.094 122.712 122.820 -0.023 0.000 1.908 54 A HA -0.244 4.076 4.320 0.000 0.000 0.218 54 A C 2.107 179.566 177.584 -0.209 0.000 1.181 54 A CA 1.898 53.840 52.037 -0.159 0.000 0.627 54 A CB -0.903 18.118 19.000 0.036 0.000 0.818 54 A HN 0.415 nan 8.150 nan 0.000 0.445 55 E N -0.211 119.930 120.200 -0.098 0.000 2.077 55 E HA -0.121 4.229 4.350 0.000 0.000 0.193 55 E C 1.954 178.478 176.600 -0.127 0.000 0.989 55 E CA 2.056 58.406 56.400 -0.083 0.000 0.800 55 E CB -0.734 28.950 29.700 -0.027 0.000 0.746 55 E HN 0.476 nan 8.360 nan 0.000 0.452 56 T N 1.143 115.613 114.554 -0.139 0.000 2.684 56 T HA -0.115 4.235 4.350 0.000 0.000 0.267 56 T C 1.660 176.191 174.700 -0.282 0.000 1.036 56 T CA 1.404 63.417 62.100 -0.144 0.000 1.148 56 T CB -0.169 68.681 68.868 -0.030 0.000 0.863 56 T HN 0.134 nan 8.240 nan 0.000 0.436 57 I N 1.326 121.574 120.570 -0.538 0.000 2.226 57 I HA -0.096 4.074 4.170 0.000 0.000 0.245 57 I C 2.420 178.337 176.117 -0.334 0.000 1.100 57 I CA 1.324 62.263 61.300 -0.603 0.000 1.374 57 I CB -1.023 36.297 38.000 -1.134 0.000 1.057 57 I HN 0.287 nan 8.210 nan 0.000 0.413 58 K N 0.993 121.236 120.400 -0.261 0.000 2.009 58 K HA -0.228 4.092 4.320 0.000 0.000 0.210 58 K C 1.639 178.170 176.600 -0.114 0.000 1.049 58 K CA 1.918 58.115 56.287 -0.150 0.000 0.929 58 K CB -0.011 32.424 32.500 -0.108 0.000 0.714 58 K HN 0.236 nan 8.250 nan 0.000 0.440 59 D N 0.468 120.803 120.400 -0.108 0.000 2.144 59 D HA -0.179 4.461 4.640 0.000 0.000 0.199 59 D C 1.765 178.019 176.300 -0.076 0.000 0.984 59 D CA 0.719 54.673 54.000 -0.077 0.000 0.834 59 D CB -0.495 40.266 40.800 -0.064 0.000 0.955 59 D HN 0.324 nan 8.370 nan 0.000 0.465 60 N N 0.972 119.612 118.700 -0.099 0.000 2.104 60 N HA -0.125 4.615 4.740 0.000 0.000 0.190 60 N C 1.689 177.158 175.510 -0.067 0.000 1.024 60 N CA 0.694 53.695 53.050 -0.081 0.000 0.853 60 N CB -0.151 38.273 38.487 -0.105 0.000 1.008 60 N HN 0.210 nan 8.380 nan 0.000 0.424 61 L N 0.685 121.859 121.223 -0.082 0.000 2.599 61 L HA 0.098 4.438 4.340 0.000 0.000 0.230 61 L C 0.304 177.147 176.870 -0.045 0.000 1.141 61 L CA 0.101 54.907 54.840 -0.058 0.000 0.877 61 L CB -0.025 41.996 42.059 -0.063 0.000 1.009 61 L HN 0.018 nan 8.230 nan 0.000 0.447 62 K N -0.236 120.135 120.400 -0.048 0.000 3.071 62 K HA -0.140 4.180 4.320 0.000 0.000 0.265 62 K C -0.265 176.314 176.600 -0.035 0.000 1.060 62 K CA 0.781 57.045 56.287 -0.038 0.000 0.767 62 K CB -1.588 30.895 32.500 -0.029 0.000 1.241 62 K HN 0.226 nan 8.250 nan 0.000 0.486 63 K N 0.882 121.257 120.400 -0.042 0.000 2.087 63 K HA 0.262 4.582 4.320 0.000 0.000 0.255 63 K C 1.443 178.023 176.600 -0.033 0.000 0.988 63 K CA -0.435 55.831 56.287 -0.035 0.000 0.915 63 K CB 0.760 33.237 32.500 -0.040 0.000 1.043 63 K HN 0.012 nan 8.250 nan 0.000 0.457 64 K N 0.110 120.494 120.400 -0.026 0.000 2.243 64 K HA 0.002 4.322 4.320 0.000 0.000 0.201 64 K C 0.808 177.394 176.600 -0.023 0.000 1.051 64 K CA 0.441 56.715 56.287 -0.023 0.000 0.970 64 K CB 0.375 32.864 32.500 -0.017 0.000 0.755 64 K HN 0.463 nan 8.250 nan 0.000 0.465 65 S N -0.543 115.143 115.700 -0.023 0.000 2.550 65 S HA 0.143 4.613 4.470 0.000 0.000 0.270 65 S C 0.549 175.136 174.600 -0.022 0.000 1.145 65 S CA -0.833 57.355 58.200 -0.021 0.000 0.852 65 S CB 1.771 64.963 63.200 -0.013 0.000 1.119 65 S HN -0.018 nan 8.310 nan 0.000 0.465 66 V N 1.690 121.592 119.914 -0.020 0.000 3.241 66 V HA 0.080 4.200 4.120 0.000 0.000 0.269 66 V C 1.708 177.802 176.094 0.000 0.000 1.151 66 V CA 1.971 64.263 62.300 -0.014 0.000 1.158 66 V CB -1.732 30.087 31.823 -0.007 0.000 0.764 66 V HN 0.992 nan 8.190 nan 0.000 0.508 67 T N -3.652 110.900 114.554 -0.003 0.000 3.107 67 T HA 0.122 4.472 4.350 0.000 0.000 0.249 67 T C 0.392 175.090 174.700 -0.003 0.000 1.096 67 T CA -0.135 61.965 62.100 -0.000 0.000 1.012 67 T CB -0.445 68.422 68.868 -0.001 0.000 0.977 67 T HN 0.467 nan 8.240 nan 0.000 0.527 68 D N 2.464 122.860 120.400 -0.007 0.000 2.372 68 D HA 0.514 5.154 4.640 0.000 0.000 0.243 68 D C 0.092 176.389 176.300 -0.005 0.000 1.121 68 D CA -0.014 53.981 54.000 -0.008 0.000 0.898 68 D CB 1.166 41.958 40.800 -0.013 0.000 1.202 68 D HN 0.482 nan 8.370 nan 0.000 0.428 69 A N 1.398 124.214 122.820 -0.007 0.000 2.331 69 A HA 0.534 4.854 4.320 0.000 0.000 0.283 69 A C 0.056 177.637 177.584 -0.005 0.000 1.142 69 A CA -0.528 51.505 52.037 -0.007 0.000 0.812 69 A CB 0.511 19.506 19.000 -0.009 0.000 1.074 69 A HN 0.390 nan 8.150 nan 0.000 0.497 70 V N 0.196 120.108 119.914 -0.003 0.000 3.001 70 V HA 0.929 5.049 4.120 0.000 0.000 0.314 70 V C 0.020 176.114 176.094 -0.000 0.000 1.099 70 V CA -0.049 62.254 62.300 0.004 0.000 0.989 70 V CB 1.395 33.230 31.823 0.020 0.000 1.040 70 V HN 1.219 nan 8.190 nan 0.000 0.434 71 T N -0.532 114.026 114.554 0.007 0.000 2.948 71 T HA 0.445 4.795 4.350 0.000 0.000 0.285 71 T C 0.623 175.338 174.700 0.025 0.000 1.019 71 T CA -0.035 62.071 62.100 0.010 0.000 1.013 71 T CB 1.806 70.680 68.868 0.011 0.000 1.117 71 T HN 0.771 nan 8.240 nan 0.000 0.533 72 Q N 0.598 120.417 119.800 0.032 0.000 2.170 72 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 72 Q C 1.892 177.924 176.000 0.053 0.000 0.976 72 Q CA 1.748 57.585 55.803 0.056 0.000 0.858 72 Q CB -0.597 28.179 28.738 0.064 0.000 0.907 72 Q HN 0.682 nan 8.270 nan 0.000 0.433 73 N N 0.375 119.097 118.700 0.037 0.000 2.104 73 N HA -0.169 4.571 4.740 0.000 0.000 0.190 73 N C 1.412 176.942 175.510 0.034 0.000 1.024 73 N CA 1.585 54.655 53.050 0.033 0.000 0.853 73 N CB -0.105 38.396 38.487 0.023 0.000 1.008 73 N HN 0.498 nan 8.380 nan 0.000 0.424 74 E N 0.555 120.773 120.200 0.031 0.000 2.072 74 E HA -0.017 4.333 4.350 0.000 0.000 0.190 74 E C 2.075 178.699 176.600 0.040 0.000 0.982 74 E CA 0.461 56.877 56.400 0.027 0.000 0.803 74 E CB -0.069 29.642 29.700 0.018 0.000 0.755 74 E HN 0.293 nan 8.360 nan 0.000 0.453 75 L N 1.022 122.283 121.223 0.063 0.000 2.141 75 L HA -0.162 4.178 4.340 0.000 0.000 0.209 75 L C 1.899 178.824 176.870 0.092 0.000 1.094 75 L CA 0.994 55.892 54.840 0.098 0.000 0.763 75 L CB -0.506 41.641 42.059 0.146 0.000 0.908 75 L HN 0.182 nan 8.230 nan 0.000 0.437 76 N N -0.311 118.434 118.700 0.075 0.000 2.289 76 N HA -0.157 4.583 4.740 0.000 0.000 0.184 76 N C 1.906 177.449 175.510 0.056 0.000 1.016 76 N CA 1.181 54.271 53.050 0.067 0.000 0.872 76 N CB 0.008 38.528 38.487 0.054 0.000 0.973 76 N HN 0.336 nan 8.380 nan 0.000 0.433 77 S N 0.512 116.240 115.700 0.046 0.000 2.515 77 S HA 0.035 4.505 4.470 0.000 0.000 0.231 77 S C 0.706 175.328 174.600 0.038 0.000 0.987 77 S CA 0.120 58.342 58.200 0.036 0.000 0.936 77 S CB -0.323 62.891 63.200 0.024 0.000 0.766 77 S HN 0.156 nan 8.310 nan 0.000 0.528 78 I N 3.455 124.054 120.570 0.047 0.000 2.379 78 I HA 0.187 4.357 4.170 0.000 0.000 0.290 78 I C 0.461 176.618 176.117 0.066 0.000 1.063 78 I CA -0.301 61.028 61.300 0.048 0.000 1.351 78 I CB 0.845 38.873 38.000 0.047 0.000 1.410 78 I HN 0.297 nan 8.210 nan 0.000 0.505 79 D N 4.975 125.413 120.400 0.063 0.000 2.500 79 D HA 0.015 4.655 4.640 0.000 0.000 0.217 79 D C 0.219 176.571 176.300 0.087 0.000 1.159 79 D CA -0.034 54.013 54.000 0.078 0.000 0.828 79 D CB 0.664 41.508 40.800 0.073 0.000 1.039 79 D HN 0.579 nan 8.370 nan 0.000 0.512 80 Q N 0.578 120.426 119.800 0.080 0.000 2.281 80 Q HA 0.451 4.791 4.340 0.000 0.000 0.263 80 Q C -1.872 174.194 176.000 0.109 0.000 0.989 80 Q CA -0.585 55.278 55.803 0.099 0.000 0.852 80 Q CB 1.840 30.632 28.738 0.089 0.000 1.337 80 Q HN 0.068 nan 8.270 nan 0.000 0.418 81 I N 5.086 125.745 120.570 0.149 0.000 2.382 81 I HA 0.379 4.549 4.170 0.000 0.000 0.286 81 I C -0.582 175.680 176.117 0.242 0.000 1.002 81 I CA -0.932 60.466 61.300 0.163 0.000 1.135 81 I CB 1.540 39.658 38.000 0.198 0.000 1.288 81 I HN 0.561 nan 8.210 nan 0.000 0.448 82 I N 6.228 126.909 120.570 0.185 0.000 2.337 82 I HA 0.397 4.567 4.170 0.000 0.000 0.285 82 I C 0.549 176.735 176.117 0.114 0.000 1.041 82 I CA -0.270 61.134 61.300 0.173 0.000 1.199 82 I CB 1.012 39.023 38.000 0.019 0.000 1.370 82 I HN 0.643 nan 8.210 nan 0.000 0.470 83 A N 5.517 128.428 122.820 0.152 0.000 3.234 83 A HA 0.362 4.682 4.320 0.000 0.000 0.247 83 A C -0.081 177.560 177.584 0.095 0.000 0.938 83 A CA -0.611 51.497 52.037 0.117 0.000 1.039 83 A CB -0.146 18.957 19.000 0.172 0.000 1.197 83 A HN 0.558 nan 8.150 nan 0.000 0.498 84 N N 1.318 120.056 118.700 0.064 0.000 2.508 84 N HA 0.117 4.857 4.740 0.000 0.000 0.264 84 N C -0.087 175.436 175.510 0.022 0.000 1.216 84 N CA 0.311 53.387 53.050 0.044 0.000 0.943 84 N CB 0.122 38.607 38.487 -0.002 0.000 1.113 84 N HN 0.460 nan 8.380 nan 0.000 0.447 85 N N -0.435 118.277 118.700 0.021 0.000 2.686 85 N HA -0.180 4.560 4.740 0.000 0.000 0.261 85 N C -0.669 174.850 175.510 0.015 0.000 1.001 85 N CA 0.635 53.691 53.050 0.010 0.000 0.764 85 N CB -1.085 37.398 38.487 -0.006 0.000 0.898 85 N HN 0.365 nan 8.380 nan 0.000 0.544 86 S N -0.358 115.360 115.700 0.030 0.000 2.663 86 S HA 0.120 4.590 4.470 0.000 0.000 0.243 86 S C 0.362 174.987 174.600 0.041 0.000 1.009 86 S CA -0.107 58.116 58.200 0.038 0.000 0.988 86 S CB 0.328 63.565 63.200 0.062 0.000 0.896 86 S HN 0.608 nan 8.310 nan 0.000 0.502 87 D N 1.267 121.685 120.400 0.030 0.000 2.837 87 D HA -0.183 4.457 4.640 0.000 0.000 0.230 87 D C -0.513 175.809 176.300 0.036 0.000 1.152 87 D CA 0.467 54.484 54.000 0.028 0.000 0.736 87 D CB -1.615 39.200 40.800 0.027 0.000 1.084 87 D HN 0.485 nan 8.370 nan 0.000 0.429 88 I N 0.301 120.892 120.570 0.034 0.000 2.371 88 I HA 0.138 4.308 4.170 0.000 0.000 0.290 88 I C 1.648 177.763 176.117 -0.004 0.000 1.028 88 I CA -0.244 61.071 61.300 0.025 0.000 1.345 88 I CB 1.261 39.260 38.000 -0.002 0.000 1.407 88 I HN -0.026 nan 8.210 nan 0.000 0.501 89 K N 2.862 123.264 120.400 0.003 0.000 2.365 89 K HA 0.168 4.488 4.320 0.000 0.000 0.195 89 K C 0.431 177.018 176.600 -0.022 0.000 1.079 89 K CA 0.258 56.543 56.287 -0.003 0.000 0.979 89 K CB 0.672 33.181 32.500 0.015 0.000 0.929 89 K HN 0.547 nan 8.250 nan 0.000 0.523 90 S N 0.588 116.270 115.700 -0.031 0.000 2.575 90 S HA 0.227 4.697 4.470 0.000 0.000 0.278 90 S C -0.088 174.429 174.600 -0.138 0.000 1.139 90 S CA -0.871 57.301 58.200 -0.046 0.000 0.954 90 S CB 1.798 65.010 63.200 0.019 0.000 1.054 90 S HN 0.017 nan 8.310 nan 0.000 0.483 91 V N 1.979 121.756 119.914 -0.229 0.000 3.249 91 V HA 0.421 4.541 4.120 0.000 0.000 0.338 91 V C 0.510 176.630 176.094 0.043 0.000 1.363 91 V CA -0.347 61.664 62.300 -0.482 0.000 1.205 91 V CB -0.798 30.663 31.823 -0.602 0.000 1.164 91 V HN 0.797 nan 8.190 nan 0.000 0.458 92 Q N 2.050 121.924 119.800 0.124 0.000 2.304 92 Q HA 0.400 4.740 4.340 0.000 0.000 0.301 92 Q C 1.276 177.447 176.000 0.284 0.000 1.063 92 Q CA 1.829 57.731 55.803 0.165 0.000 0.947 92 Q CB 0.375 29.180 28.738 0.112 0.000 1.201 92 Q HN 1.068 nan 8.270 nan 0.000 0.389 93 G N 3.790 112.707 108.800 0.195 0.000 2.284 93 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 93 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 93 G C 0.740 175.822 174.900 0.304 0.000 1.009 93 G CA 0.123 45.215 45.100 -0.014 0.000 0.625 93 G HN 0.715 nan 8.290 nan 0.000 0.501 94 I N 1.353 122.257 120.570 0.558 0.000 2.700 94 I HA -0.119 4.051 4.170 0.000 0.000 0.261 94 I C 2.486 178.778 176.117 0.291 0.000 1.219 94 I CA 1.959 63.593 61.300 0.557 0.000 1.463 94 I CB 0.050 38.333 38.000 0.472 0.000 1.092 94 I HN 0.362 nan 8.210 nan 0.000 0.452 95 Q N -0.313 119.576 119.800 0.148 0.000 2.297 95 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 95 Q C 1.142 177.059 176.000 -0.138 0.000 0.981 95 Q CA 1.511 57.281 55.803 -0.055 0.000 0.876 95 Q CB -0.291 28.318 28.738 -0.215 0.000 0.921 95 Q HN 0.610 nan 8.270 nan 0.000 0.446 96 Y N -0.464 119.866 120.300 0.049 0.000 2.471 96 Y HA 0.159 4.708 4.550 -0.000 0.000 0.286 96 Y C 0.089 176.043 175.900 0.091 0.000 1.188 96 Y CA 0.093 58.218 58.100 0.041 0.000 1.286 96 Y CB 0.329 38.780 38.460 -0.016 0.000 1.072 96 Y HN -0.017 nan 8.280 nan 0.000 0.517 97 L N 3.074 124.434 121.223 0.228 0.000 2.426 97 L HA 0.265 4.605 4.340 0.000 0.000 0.255 97 L C -1.577 175.366 176.870 0.121 0.000 1.080 97 L CA -1.417 53.536 54.840 0.188 0.000 0.960 97 L CB 0.897 43.088 42.059 0.220 0.000 1.326 97 L HN -0.077 nan 8.230 nan 0.000 0.441 98 P HA -0.138 nan 4.420 nan 0.000 0.220 98 P C 0.437 177.773 177.300 0.061 0.000 1.148 98 P CA 1.180 64.314 63.100 0.058 0.000 0.803 98 P CB 0.330 32.057 31.700 0.045 0.000 0.782 99 N N -0.280 118.464 118.700 0.072 0.000 2.276 99 N HA 0.079 4.819 4.740 0.000 0.000 0.212 99 N C -0.037 175.523 175.510 0.084 0.000 1.127 99 N CA -0.063 53.030 53.050 0.071 0.000 0.834 99 N CB 0.370 38.896 38.487 0.065 0.000 1.014 99 N HN 0.051 nan 8.380 nan 0.000 0.491 100 V N 1.599 121.569 119.914 0.093 0.000 2.521 100 V HA 0.057 4.177 4.120 0.000 0.000 0.286 100 V C 1.608 177.769 176.094 0.111 0.000 1.034 100 V CA 0.499 62.861 62.300 0.104 0.000 1.045 100 V CB 1.007 32.899 31.823 0.116 0.000 0.974 100 V HN 0.352 nan 8.190 nan 0.000 0.480 101 T N 1.153 115.791 114.554 0.141 0.000 2.955 101 T HA 0.291 4.641 4.350 0.000 0.000 0.251 101 T C 0.419 175.294 174.700 0.290 0.000 1.002 101 T CA -0.177 62.047 62.100 0.208 0.000 0.970 101 T CB 0.290 69.319 68.868 0.268 0.000 1.091 101 T HN 0.506 nan 8.240 nan 0.000 0.495 102 K N 0.966 121.473 120.400 0.178 0.000 2.426 102 K HA 0.671 4.991 4.320 0.000 0.000 0.254 102 K C -2.110 174.456 176.600 -0.056 0.000 0.936 102 K CA -0.856 55.466 56.287 0.058 0.000 0.801 102 K CB 2.509 34.982 32.500 -0.044 0.000 1.139 102 K HN 0.044 nan 8.250 nan 0.000 0.424 103 L N 4.240 125.356 121.223 -0.178 0.000 2.406 103 L HA 0.479 4.819 4.340 0.000 0.000 0.270 103 L C -1.850 174.914 176.870 -0.176 0.000 0.982 103 L CA -0.396 54.396 54.840 -0.080 0.000 0.843 103 L CB 0.685 42.759 42.059 0.025 0.000 1.225 103 L HN 0.494 nan 8.230 nan 0.000 0.412 104 F N 6.241 126.282 119.950 0.152 0.000 2.332 104 F HA 0.465 4.993 4.527 0.000 0.000 0.368 104 F C 0.523 176.378 175.800 0.092 0.000 1.110 104 F CA -0.322 57.750 58.000 0.120 0.000 1.087 104 F CB 0.977 39.960 39.000 -0.029 0.000 1.235 104 F HN 0.283 nan 8.300 nan 0.000 0.470 105 L N 3.326 124.691 121.223 0.237 0.000 3.288 105 L HA 0.259 4.599 4.340 0.000 0.000 0.293 105 L C -0.026 176.919 176.870 0.124 0.000 1.294 105 L CA -0.193 54.732 54.840 0.141 0.000 1.006 105 L CB -0.183 41.918 42.059 0.071 0.000 1.407 105 L HN 0.526 nan 8.230 nan 0.000 0.592 106 N N 0.695 119.489 118.700 0.156 0.000 2.492 106 N HA 0.235 4.975 4.740 0.000 0.000 0.260 106 N C 0.991 176.539 175.510 0.064 0.000 1.215 106 N CA 0.603 53.724 53.050 0.119 0.000 0.923 106 N CB 0.599 39.157 38.487 0.118 0.000 1.092 106 N HN 0.332 nan 8.380 nan 0.000 0.448 107 G N 0.829 109.656 108.800 0.045 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 -0.297 174.614 174.900 0.019 0.000 1.059 107 G CA -0.180 44.931 45.100 0.019 0.000 1.050 107 G HN 0.660 nan 8.290 nan 0.000 0.508 108 N N -0.721 117.993 118.700 0.022 0.000 3.255 108 N HA 0.481 5.221 4.740 0.000 0.000 0.359 108 N C 0.513 176.030 175.510 0.011 0.000 1.463 108 N CA -0.655 52.405 53.050 0.016 0.000 0.695 108 N CB 0.695 39.189 38.487 0.011 0.000 1.581 108 N HN 0.197 nan 8.380 nan 0.000 0.622 109 K N 0.828 121.232 120.400 0.005 0.000 2.896 109 K HA 0.421 4.742 4.320 0.000 0.000 0.210 109 K C -0.529 176.071 176.600 -0.001 0.000 1.116 109 K CA -0.102 56.188 56.287 0.005 0.000 1.050 109 K CB 0.210 32.715 32.500 0.008 0.000 0.812 109 K HN 0.250 nan 8.250 nan 0.000 0.462 110 L N 0.815 122.034 121.223 -0.006 0.000 2.397 110 L HA 0.174 4.514 4.340 0.000 0.000 0.271 110 L C 1.437 178.304 176.870 -0.005 0.000 1.148 110 L CA 0.150 54.981 54.840 -0.016 0.000 0.825 110 L CB 1.006 43.049 42.059 -0.027 0.000 1.117 110 L HN 0.332 nan 8.230 nan 0.000 0.456 111 T N -3.483 111.067 114.554 -0.008 0.000 3.250 111 T HA 0.076 4.426 4.350 0.000 0.000 0.265 111 T C 0.068 174.765 174.700 -0.006 0.000 0.973 111 T CA -0.259 61.840 62.100 -0.002 0.000 1.040 111 T CB 0.184 69.053 68.868 0.001 0.000 1.167 111 T HN 0.435 nan 8.240 nan 0.000 0.471 112 D N 1.802 122.196 120.400 -0.010 0.000 2.303 112 D HA 0.408 5.048 4.640 0.000 0.000 0.236 112 D C 0.528 176.816 176.300 -0.019 0.000 1.068 112 D CA -1.077 52.917 54.000 -0.011 0.000 0.830 112 D CB 0.988 41.783 40.800 -0.008 0.000 1.109 112 D HN 0.601 nan 8.370 nan 0.000 0.496 113 I N 0.982 121.541 120.570 -0.018 0.000 3.816 113 I HA 0.308 4.478 4.170 0.000 0.000 0.334 113 I C 1.519 177.625 176.117 -0.018 0.000 1.551 113 I CA -0.722 60.565 61.300 -0.022 0.000 1.153 113 I CB 0.306 38.294 38.000 -0.020 0.000 1.197 113 I HN 0.207 nan 8.210 nan 0.000 0.439 114 K N 2.320 122.711 120.400 -0.016 0.000 2.211 114 K HA -0.036 4.284 4.320 0.000 0.000 0.204 114 K C -0.725 175.867 176.600 -0.015 0.000 1.047 114 K CA 1.414 57.691 56.287 -0.017 0.000 0.935 114 K CB -0.607 31.884 32.500 -0.015 0.000 0.728 114 K HN 0.311 nan 8.250 nan 0.000 0.452 115 P HA -0.108 nan 4.420 nan 0.000 0.228 115 P C 0.573 177.878 177.300 0.008 0.000 1.151 115 P CA 0.950 64.052 63.100 0.005 0.000 0.770 115 P CB 0.093 31.808 31.700 0.026 0.000 0.786 116 L N -2.386 118.837 121.223 0.001 0.000 2.509 116 L HA -0.016 4.324 4.340 0.000 0.000 0.222 116 L C 2.018 178.883 176.870 -0.008 0.000 1.123 116 L CA 0.706 55.548 54.840 0.005 0.000 0.856 116 L CB -1.421 40.638 42.059 -0.001 0.000 0.985 116 L HN -0.022 nan 8.230 nan 0.000 0.456 117 T N 0.497 115.039 114.554 -0.020 0.000 2.624 117 T HA -0.228 4.122 4.350 0.000 0.000 0.266 117 T C 1.373 176.054 174.700 -0.032 0.000 1.050 117 T CA 1.856 63.938 62.100 -0.031 0.000 1.163 117 T CB -0.244 68.601 68.868 -0.038 0.000 0.861 117 T HN 0.345 nan 8.240 nan 0.000 0.443 118 N N 1.023 119.705 118.700 -0.031 0.000 2.251 118 N HA 0.189 4.929 4.740 0.000 0.000 0.217 118 N C -0.194 175.306 175.510 -0.016 0.000 1.124 118 N CA 0.030 53.062 53.050 -0.030 0.000 0.843 118 N CB 0.108 38.568 38.487 -0.044 0.000 1.024 118 N HN 0.413 nan 8.380 nan 0.000 0.501 119 L N 1.448 122.669 121.223 -0.003 0.000 2.437 119 L HA 0.165 4.505 4.340 0.000 0.000 0.243 119 L C 1.375 178.250 176.870 0.009 0.000 1.346 119 L CA -0.078 54.771 54.840 0.015 0.000 1.233 119 L CB -0.087 41.993 42.059 0.035 0.000 1.436 119 L HN -0.135 nan 8.230 nan 0.000 0.416 120 K N 0.297 120.697 120.400 0.001 0.000 2.286 120 K HA -0.149 4.171 4.320 0.000 0.000 0.203 120 K C 1.085 177.685 176.600 0.000 0.000 1.045 120 K CA 1.022 57.306 56.287 -0.005 0.000 0.935 120 K CB 0.023 32.519 32.500 -0.007 0.000 0.737 120 K HN 0.531 nan 8.250 nan 0.000 0.460 121 N N 0.794 119.504 118.700 0.017 0.000 2.336 121 N HA -0.016 4.724 4.740 0.000 0.000 0.189 121 N C -0.080 175.452 175.510 0.036 0.000 1.113 121 N CA 0.021 53.088 53.050 0.027 0.000 0.858 121 N CB 0.110 38.626 38.487 0.047 0.000 0.970 121 N HN 0.041 nan 8.380 nan 0.000 0.471 122 L N 1.094 122.332 121.223 0.026 0.000 2.584 122 L HA 0.107 4.448 4.340 0.000 0.000 0.272 122 L C 1.373 178.230 176.870 -0.021 0.000 1.195 122 L CA 0.420 55.279 54.840 0.032 0.000 0.920 122 L CB 0.534 42.602 42.059 0.015 0.000 1.173 122 L HN 0.101 nan 8.230 nan 0.000 0.489 123 G N 4.731 113.534 108.800 0.006 0.000 2.747 123 G HA2 0.049 4.009 3.960 0.000 0.000 0.202 123 G HA3 0.049 4.009 3.960 0.000 0.000 0.202 123 G C -0.190 174.460 174.900 -0.416 0.000 1.090 123 G CA -0.220 44.715 45.100 -0.275 0.000 0.779 123 G HN 0.513 nan 8.290 nan 0.000 0.535 124 W N 0.127 121.400 121.300 -0.045 0.000 2.683 124 W HA 0.667 5.327 4.660 0.000 0.000 0.329 124 W C -1.596 174.827 176.519 -0.160 0.000 1.037 124 W CA -0.901 56.402 57.345 -0.070 0.000 1.232 124 W CB 2.098 31.586 29.460 0.047 0.000 1.390 124 W HN -0.114 nan 8.180 nan 0.000 0.465 125 L N 4.420 125.587 121.223 -0.094 0.000 2.457 125 L HA 0.554 4.894 4.340 0.000 0.000 0.266 125 L C -1.821 174.888 176.870 -0.269 0.000 0.979 125 L CA -0.545 54.228 54.840 -0.110 0.000 0.857 125 L CB 0.685 42.692 42.059 -0.086 0.000 1.213 125 L HN 0.139 nan 8.230 nan 0.000 0.418 126 F N 5.991 125.910 119.950 -0.052 0.000 2.388 126 F HA 0.514 5.041 4.527 0.000 0.000 0.358 126 F C 0.413 176.238 175.800 0.041 0.000 1.122 126 F CA -0.369 57.650 58.000 0.031 0.000 1.056 126 F CB 1.390 40.458 39.000 0.113 0.000 1.155 126 F HN 0.303 nan 8.300 nan 0.000 0.461 127 L N 2.705 124.014 121.223 0.143 0.000 3.347 127 L HA 0.262 4.602 4.340 0.000 0.000 0.306 127 L C -0.400 176.534 176.870 0.106 0.000 1.301 127 L CA -0.375 54.526 54.840 0.102 0.000 0.985 127 L CB -0.118 41.968 42.059 0.045 0.000 1.400 127 L HN 0.420 nan 8.230 nan 0.000 0.601 128 D N 1.535 122.023 120.400 0.148 0.000 2.390 128 D HA 0.004 4.644 4.640 0.000 0.000 0.236 128 D C 0.690 177.058 176.300 0.112 0.000 1.189 128 D CA 0.468 54.554 54.000 0.144 0.000 0.887 128 D CB 0.527 41.428 40.800 0.167 0.000 1.198 128 D HN 0.047 nan 8.370 nan 0.000 0.444 129 E N 0.467 120.742 120.200 0.126 0.000 2.252 129 E HA -0.200 4.150 4.350 0.000 0.000 0.218 129 E C -0.422 176.209 176.600 0.053 0.000 1.253 129 E CA 0.665 57.108 56.400 0.071 0.000 0.705 129 E CB -1.136 28.567 29.700 0.004 0.000 1.172 129 E HN 0.444 nan 8.360 nan 0.000 0.369 130 N N -0.051 118.685 118.700 0.061 0.000 3.439 130 N HA 0.382 5.122 4.740 0.000 0.000 0.343 130 N C -0.066 175.468 175.510 0.040 0.000 1.597 130 N CA -0.676 52.397 53.050 0.039 0.000 0.733 130 N CB 0.874 39.380 38.487 0.033 0.000 1.973 130 N HN -0.073 nan 8.380 nan 0.000 0.646 131 K N 1.060 121.477 120.400 0.027 0.000 3.253 131 K HA 0.472 4.792 4.320 0.000 0.000 0.174 131 K C -0.834 175.776 176.600 0.016 0.000 1.071 131 K CA -0.045 56.256 56.287 0.024 0.000 0.836 131 K CB 0.382 32.895 32.500 0.020 0.000 0.922 131 K HN 0.375 nan 8.250 nan 0.000 0.565 132 I N 1.415 121.995 120.570 0.017 0.000 2.304 132 I HA 0.155 4.326 4.170 0.000 0.000 0.291 132 I C 0.835 176.957 176.117 0.009 0.000 1.018 132 I CA -0.124 61.181 61.300 0.009 0.000 1.260 132 I CB 1.083 39.088 38.000 0.007 0.000 1.390 132 I HN 0.197 nan 8.210 nan 0.000 0.475 133 K N 2.322 122.725 120.400 0.006 0.000 2.435 133 K HA 0.097 4.417 4.320 0.000 0.000 0.199 133 K C 0.027 176.629 176.600 0.003 0.000 1.153 133 K CA -0.126 56.163 56.287 0.005 0.000 0.974 133 K CB 0.556 33.059 32.500 0.005 0.000 0.997 133 K HN 0.454 nan 8.250 nan 0.000 0.547 134 D N 1.749 122.150 120.400 0.001 0.000 2.380 134 D HA 0.103 4.743 4.640 0.000 0.000 0.230 134 D C 0.429 176.728 176.300 -0.000 0.000 1.154 134 D CA -0.052 53.948 54.000 0.001 0.000 0.859 134 D CB 0.812 41.611 40.800 -0.002 0.000 1.045 134 D HN 0.060 nan 8.370 nan 0.000 0.495 135 L N 2.698 123.923 121.223 0.004 0.000 2.611 135 L HA -0.004 4.337 4.340 0.000 0.000 0.229 135 L C 2.246 179.121 176.870 0.008 0.000 1.137 135 L CA -0.060 54.783 54.840 0.006 0.000 0.901 135 L CB -0.184 41.881 42.059 0.010 0.000 1.098 135 L HN 0.296 nan 8.230 nan 0.000 0.456 136 S N -0.289 115.412 115.700 0.002 0.000 2.400 136 S HA -0.199 4.271 4.470 0.000 0.000 0.232 136 S C 2.087 176.663 174.600 -0.040 0.000 1.025 136 S CA 1.376 59.567 58.200 -0.016 0.000 0.993 136 S CB -0.566 62.621 63.200 -0.021 0.000 0.808 136 S HN 0.560 nan 8.310 nan 0.000 0.478 137 S N 1.821 117.503 115.700 -0.029 0.000 2.547 137 S HA 0.157 4.627 4.470 0.000 0.000 0.235 137 S C 1.507 176.086 174.600 -0.035 0.000 0.980 137 S CA 0.672 58.851 58.200 -0.034 0.000 0.941 137 S CB -0.739 62.446 63.200 -0.025 0.000 0.763 137 S HN 0.584 nan 8.310 nan 0.000 0.532 138 L N 1.114 122.320 121.223 -0.028 0.000 2.585 138 L HA 0.182 4.522 4.340 0.000 0.000 0.226 138 L C 2.373 179.229 176.870 -0.025 0.000 1.113 138 L CA 0.335 55.162 54.840 -0.023 0.000 0.876 138 L CB -0.369 41.682 42.059 -0.012 0.000 1.072 138 L HN 0.400 nan 8.230 nan 0.000 0.468 139 K N -0.253 120.114 120.400 -0.056 0.000 2.218 139 K HA -0.188 4.132 4.320 0.000 0.000 0.205 139 K C 0.501 177.044 176.600 -0.094 0.000 1.046 139 K CA 1.694 57.911 56.287 -0.116 0.000 0.933 139 K CB -0.121 32.140 32.500 -0.399 0.000 0.728 139 K HN 0.247 nan 8.250 nan 0.000 0.454 140 D N 0.810 121.164 120.400 -0.076 0.000 2.395 140 D HA 0.108 4.748 4.640 0.000 0.000 0.213 140 D C 0.011 176.289 176.300 -0.037 0.000 1.110 140 D CA 0.055 54.021 54.000 -0.056 0.000 0.835 140 D CB 0.343 41.108 40.800 -0.060 0.000 0.965 140 D HN 0.213 nan 8.370 nan 0.000 0.505 141 L N 1.648 122.851 121.223 -0.033 0.000 2.423 141 L HA 0.145 4.485 4.340 0.000 0.000 0.249 141 L C 1.296 178.143 176.870 -0.037 0.000 1.276 141 L CA -0.184 54.636 54.840 -0.034 0.000 1.199 141 L CB 0.203 42.241 42.059 -0.036 0.000 1.407 141 L HN -0.404 nan 8.230 nan 0.000 0.410 142 K N 0.895 121.275 120.400 -0.033 0.000 2.525 142 K HA -0.004 4.316 4.320 0.000 0.000 0.192 142 K C 1.012 177.582 176.600 -0.051 0.000 1.029 142 K CA 0.594 56.860 56.287 -0.035 0.000 1.029 142 K CB 0.152 32.638 32.500 -0.024 0.000 0.814 142 K HN 0.451 nan 8.250 nan 0.000 0.503 143 K N 0.203 120.565 120.400 -0.063 0.000 2.374 143 K HA 0.123 4.443 4.320 0.000 0.000 0.202 143 K C 0.015 176.529 176.600 -0.143 0.000 1.040 143 K CA -0.366 55.868 56.287 -0.088 0.000 1.085 143 K CB 0.420 32.881 32.500 -0.065 0.000 0.873 143 K HN -0.097 nan 8.250 nan 0.000 0.539 144 L N 2.158 123.304 121.223 -0.129 0.000 2.477 144 L HA 0.004 4.344 4.340 0.000 0.000 0.272 144 L C 0.671 177.412 176.870 -0.214 0.000 1.157 144 L CA 0.713 55.449 54.840 -0.173 0.000 0.889 144 L CB 0.534 42.522 42.059 -0.119 0.000 1.158 144 L HN -0.098 nan 8.230 nan 0.000 0.473 145 K N 2.056 122.255 120.400 -0.336 0.000 2.365 145 K HA 0.236 4.556 4.320 0.000 0.000 0.195 145 K C 0.127 176.564 176.600 -0.271 0.000 1.079 145 K CA 0.235 56.331 56.287 -0.317 0.000 0.979 145 K CB 0.563 32.810 32.500 -0.423 0.000 0.929 145 K HN 0.542 nan 8.250 nan 0.000 0.523 146 S N 0.975 116.482 115.700 -0.322 0.000 2.647 146 S HA 0.557 5.027 4.470 0.000 0.000 0.300 146 S C -1.713 172.744 174.600 -0.239 0.000 1.129 146 S CA -0.736 57.354 58.200 -0.183 0.000 1.029 146 S CB 0.589 63.772 63.200 -0.028 0.000 1.007 146 S HN 0.102 nan 8.310 nan 0.000 0.484 147 L N 4.325 125.436 121.223 -0.187 0.000 2.385 147 L HA 0.802 5.142 4.340 0.000 0.000 0.273 147 L C -0.772 176.014 176.870 -0.140 0.000 0.990 147 L CA 0.100 54.816 54.840 -0.206 0.000 0.821 147 L CB 2.105 44.092 42.059 -0.121 0.000 1.279 147 L HN 0.584 nan 8.230 nan 0.000 0.412 148 S N 5.015 120.576 115.700 -0.231 0.000 2.605 148 S HA 0.692 5.162 4.470 0.000 0.000 0.308 148 S C -0.527 174.080 174.600 0.012 0.000 1.113 148 S CA -0.403 57.766 58.200 -0.051 0.000 1.049 148 S CB 0.624 63.736 63.200 -0.146 0.000 1.001 148 S HN 0.693 nan 8.310 nan 0.000 0.480 149 L N 4.157 125.414 121.223 0.056 0.000 3.186 149 L HA 0.350 4.690 4.340 0.000 0.000 0.317 149 L C 0.102 177.009 176.870 0.062 0.000 1.296 149 L CA -0.212 54.658 54.840 0.050 0.000 0.870 149 L CB 0.583 42.654 42.059 0.020 0.000 1.302 149 L HN 0.589 nan 8.230 nan 0.000 0.590 150 E N -0.195 120.061 120.200 0.094 0.000 2.390 150 E HA 0.114 4.464 4.350 0.000 0.000 0.261 150 E C -0.153 176.523 176.600 0.126 0.000 1.076 150 E CA -0.424 56.012 56.400 0.060 0.000 0.905 150 E CB 0.283 30.045 29.700 0.103 0.000 0.984 150 E HN 0.200 nan 8.360 nan 0.000 0.427 151 H N 1.363 120.452 119.070 0.031 0.000 2.756 151 H HA -0.152 4.404 4.556 0.000 0.000 0.315 151 H C -0.099 175.242 175.328 0.022 0.000 1.210 151 H CA 0.332 56.394 56.048 0.025 0.000 1.150 151 H CB -1.308 28.470 29.762 0.026 0.000 1.463 151 H HN 0.572 nan 8.280 nan 0.000 0.427 152 N N -0.227 118.523 118.700 0.083 0.000 2.171 152 N HA 0.108 4.848 4.740 0.000 0.000 0.212 152 N C 1.405 176.937 175.510 0.037 0.000 1.184 152 N CA 0.748 53.834 53.050 0.060 0.000 0.888 152 N CB 1.127 39.640 38.487 0.043 0.000 1.038 152 N HN 0.635 nan 8.380 nan 0.000 0.517 153 G N 1.975 110.792 108.800 0.029 0.000 2.176 153 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 153 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 153 G C 0.066 174.970 174.900 0.007 0.000 1.024 153 G CA 0.002 45.113 45.100 0.018 0.000 0.755 153 G HN 0.283 nan 8.290 nan 0.000 0.507 154 I N 0.867 121.437 120.570 0.000 0.000 2.519 154 I HA 0.368 4.538 4.170 0.000 0.000 0.287 154 I C 1.544 177.655 176.117 -0.011 0.000 1.047 154 I CA 0.517 61.814 61.300 -0.004 0.000 1.381 154 I CB 1.538 39.535 38.000 -0.006 0.000 1.417 154 I HN 0.291 nan 8.210 nan 0.000 0.540 155 S N 1.725 117.420 115.700 -0.008 0.000 2.818 155 S HA 0.092 4.562 4.470 0.000 0.000 0.251 155 S C 0.147 174.740 174.600 -0.012 0.000 1.083 155 S CA -0.372 57.821 58.200 -0.011 0.000 0.871 155 S CB 0.187 63.384 63.200 -0.005 0.000 0.831 155 S HN 0.649 nan 8.310 nan 0.000 0.470 156 D N 2.117 122.512 120.400 -0.009 0.000 2.373 156 D HA 0.405 5.045 4.640 0.000 0.000 0.227 156 D C 0.560 176.853 176.300 -0.011 0.000 1.091 156 D CA -0.660 53.335 54.000 -0.009 0.000 0.840 156 D CB 0.870 41.668 40.800 -0.005 0.000 1.060 156 D HN 0.521 nan 8.370 nan 0.000 0.502 157 I N 0.444 121.004 120.570 -0.017 0.000 3.974 157 I HA 0.294 4.464 4.170 0.000 0.000 0.334 157 I C 0.679 176.782 176.117 -0.024 0.000 1.437 157 I CA -0.556 60.732 61.300 -0.019 0.000 1.113 157 I CB 0.109 38.092 38.000 -0.027 0.000 1.063 157 I HN 0.060 nan 8.210 nan 0.000 0.400 158 N N 2.714 121.401 118.700 -0.022 0.000 2.348 158 N HA -0.117 4.623 4.740 0.000 0.000 0.185 158 N C 1.862 177.353 175.510 -0.032 0.000 1.019 158 N CA 1.604 54.634 53.050 -0.032 0.000 0.880 158 N CB -0.196 38.276 38.487 -0.025 0.000 0.965 158 N HN 0.662 nan 8.380 nan 0.000 0.437 159 G N 0.584 109.386 108.800 0.004 0.000 2.559 159 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 159 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 159 G C 1.480 176.408 174.900 0.048 0.000 1.126 159 G CA -0.008 45.127 45.100 0.057 0.000 0.778 159 G HN 0.264 nan 8.290 nan 0.000 0.543 160 L N 0.372 121.589 121.223 -0.011 0.000 2.465 160 L HA 0.039 4.379 4.340 0.000 0.000 0.224 160 L C 2.643 179.473 176.870 -0.066 0.000 1.145 160 L CA -0.117 54.708 54.840 -0.025 0.000 0.834 160 L CB -0.189 41.847 42.059 -0.038 0.000 0.944 160 L HN 0.142 nan 8.230 nan 0.000 0.451 161 V N -0.130 119.699 119.914 -0.142 0.000 2.688 161 V HA -0.283 3.837 4.120 0.000 0.000 0.256 161 V C 2.201 178.134 176.094 -0.269 0.000 1.084 161 V CA 1.650 63.812 62.300 -0.229 0.000 1.103 161 V CB -0.619 31.014 31.823 -0.317 0.000 0.688 161 V HN 0.532 nan 8.190 nan 0.000 0.480 162 H N -0.452 118.598 119.070 -0.033 0.000 2.547 162 H HA 0.225 4.781 4.556 0.000 0.000 0.266 162 H C 0.619 175.923 175.328 -0.040 0.000 0.988 162 H CA 0.461 56.488 56.048 -0.034 0.000 1.147 162 H CB 0.054 29.798 29.762 -0.031 0.000 1.365 162 H HN 0.382 nan 8.280 nan 0.000 0.589 163 L N 2.532 123.768 121.223 0.022 0.000 2.892 163 L HA 0.187 4.527 4.340 0.000 0.000 0.251 163 L C -1.500 175.347 176.870 -0.038 0.000 1.339 163 L CA -1.163 53.670 54.840 -0.011 0.000 0.900 163 L CB 1.276 43.320 42.059 -0.025 0.000 1.246 163 L HN -0.071 nan 8.230 nan 0.000 0.524 164 P HA -0.203 nan 4.420 nan 0.000 0.225 164 P C 1.025 178.296 177.300 -0.048 0.000 1.148 164 P CA 1.036 64.108 63.100 -0.045 0.000 0.779 164 P CB 0.320 31.997 31.700 -0.039 0.000 0.780 165 Q N -0.475 119.295 119.800 -0.050 0.000 2.425 165 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 165 Q C 0.738 176.692 176.000 -0.076 0.000 0.933 165 Q CA -0.180 55.587 55.803 -0.059 0.000 0.939 165 Q CB -0.994 27.708 28.738 -0.061 0.000 1.044 165 Q HN 0.165 nan 8.270 nan 0.000 0.513 166 L N 2.446 123.622 121.223 -0.079 0.000 2.578 166 L HA -0.077 4.263 4.340 0.000 0.000 0.279 166 L C 0.956 177.773 176.870 -0.088 0.000 1.227 166 L CA 1.071 55.854 54.840 -0.094 0.000 0.900 166 L CB 0.529 42.535 42.059 -0.088 0.000 1.144 166 L HN 0.166 nan 8.230 nan 0.000 0.496 167 E N 0.729 120.872 120.200 -0.096 0.000 2.330 167 E HA 0.126 4.476 4.350 0.000 0.000 0.200 167 E C -0.304 176.256 176.600 -0.066 0.000 0.922 167 E CA 0.488 56.846 56.400 -0.071 0.000 0.935 167 E CB 0.484 30.147 29.700 -0.062 0.000 0.917 167 E HN 0.712 nan 8.360 nan 0.000 0.491 168 S N 0.733 116.389 115.700 -0.074 0.000 2.557 168 S HA 0.628 5.098 4.470 0.000 0.000 0.291 168 S C -1.060 173.437 174.600 -0.172 0.000 1.116 168 S CA -0.972 57.164 58.200 -0.105 0.000 0.992 168 S CB 2.148 65.385 63.200 0.062 0.000 1.028 168 S HN 0.066 nan 8.310 nan 0.000 0.484 169 L N 2.804 123.820 121.223 -0.345 0.000 2.439 169 L HA 0.638 4.978 4.340 0.000 0.000 0.270 169 L C -2.274 174.341 176.870 -0.425 0.000 0.972 169 L CA -0.565 54.118 54.840 -0.263 0.000 0.836 169 L CB 1.241 43.205 42.059 -0.159 0.000 1.255 169 L HN 0.812 nan 8.230 nan 0.000 0.404 170 Y N 6.075 126.352 120.300 -0.039 0.000 2.345 170 Y HA 0.545 5.095 4.550 -0.000 0.000 0.331 170 Y C 0.324 176.206 175.900 -0.030 0.000 0.959 170 Y CA -0.554 57.534 58.100 -0.019 0.000 1.204 170 Y CB 1.513 39.974 38.460 0.003 0.000 1.135 170 Y HN 0.494 nan 8.280 nan 0.000 0.477 171 L N 3.009 124.269 121.223 0.062 0.000 3.267 171 L HA 0.372 4.712 4.340 0.000 0.000 0.289 171 L C 1.139 177.997 176.870 -0.020 0.000 1.260 171 L CA -0.352 54.495 54.840 0.013 0.000 1.034 171 L CB 0.474 42.521 42.059 -0.020 0.000 1.413 171 L HN 0.801 nan 8.230 nan 0.000 0.594 172 G N -0.658 108.137 108.800 -0.007 0.000 2.614 172 G HA2 0.093 4.053 3.960 0.000 0.000 0.239 172 G HA3 0.093 4.053 3.960 0.000 0.000 0.239 172 G C 0.217 174.996 174.900 -0.203 0.000 1.240 172 G CA -0.012 45.044 45.100 -0.073 0.000 0.842 172 G HN 0.568 nan 8.290 nan 0.000 0.584 173 N N 0.259 118.816 118.700 -0.240 0.000 2.708 173 N HA -0.164 4.577 4.740 0.000 0.000 0.255 173 N C -0.071 175.280 175.510 -0.265 0.000 1.046 173 N CA 1.166 53.999 53.050 -0.362 0.000 0.715 173 N CB -0.757 37.158 38.487 -0.953 0.000 0.895 173 N HN 0.578 nan 8.380 nan 0.000 0.545 174 N N 0.026 118.642 118.700 -0.140 0.000 3.455 174 N HA 0.397 5.137 4.740 0.000 0.000 0.358 174 N C -0.265 175.211 175.510 -0.057 0.000 1.580 174 N CA -0.560 52.442 53.050 -0.079 0.000 0.692 174 N CB 0.759 39.209 38.487 -0.060 0.000 1.978 174 N HN 0.075 nan 8.380 nan 0.000 0.651 175 K N 0.881 121.259 120.400 -0.037 0.000 3.084 175 K HA 0.471 4.791 4.320 0.000 0.000 0.210 175 K C -0.485 176.097 176.600 -0.029 0.000 1.137 175 K CA -0.077 56.193 56.287 -0.028 0.000 1.010 175 K CB 0.325 32.820 32.500 -0.009 0.000 0.806 175 K HN 0.370 nan 8.250 nan 0.000 0.460 176 I N 1.404 121.947 120.570 -0.044 0.000 2.474 176 I HA 0.009 4.179 4.170 0.000 0.000 0.287 176 I C 1.452 177.541 176.117 -0.047 0.000 1.048 176 I CA 0.173 61.448 61.300 -0.042 0.000 1.383 176 I CB 1.351 39.323 38.000 -0.047 0.000 1.412 176 I HN 0.297 nan 8.210 nan 0.000 0.531 177 T N -0.628 113.908 114.554 -0.030 0.000 3.075 177 T HA 0.085 4.435 4.350 0.000 0.000 0.251 177 T C 0.330 175.018 174.700 -0.020 0.000 0.979 177 T CA -0.183 61.904 62.100 -0.021 0.000 1.033 177 T CB 0.167 69.037 68.868 0.003 0.000 1.104 177 T HN 0.444 nan 8.240 nan 0.000 0.473 178 D N 2.075 122.464 120.400 -0.019 0.000 2.317 178 D HA 0.316 4.956 4.640 0.000 0.000 0.234 178 D C 0.548 176.831 176.300 -0.028 0.000 1.112 178 D CA -1.019 52.969 54.000 -0.020 0.000 0.840 178 D CB 0.858 41.649 40.800 -0.016 0.000 1.078 178 D HN 0.626 nan 8.370 nan 0.000 0.486 179 I N 0.744 121.295 120.570 -0.031 0.000 3.762 179 I HA 0.185 4.355 4.170 0.000 0.000 0.333 179 I C 0.953 177.048 176.117 -0.037 0.000 1.566 179 I CA -0.540 60.738 61.300 -0.037 0.000 1.129 179 I CB 0.322 38.297 38.000 -0.042 0.000 1.218 179 I HN 0.025 nan 8.210 nan 0.000 0.456 180 T N 1.011 115.545 114.554 -0.033 0.000 2.699 180 T HA -0.213 4.138 4.350 0.000 0.000 0.268 180 T C 1.968 176.643 174.700 -0.041 0.000 1.036 180 T CA 2.035 64.115 62.100 -0.034 0.000 1.147 180 T CB -0.187 68.663 68.868 -0.030 0.000 0.862 180 T HN 0.411 nan 8.240 nan 0.000 0.446 181 V N 1.534 121.421 119.914 -0.046 0.000 2.469 181 V HA -0.120 4.000 4.120 0.000 0.000 0.251 181 V C 2.166 178.225 176.094 -0.058 0.000 1.064 181 V CA 1.463 63.729 62.300 -0.056 0.000 1.066 181 V CB -0.587 31.200 31.823 -0.060 0.000 0.667 181 V HN 0.533 nan 8.190 nan 0.000 0.461 182 L N 0.812 122.003 121.223 -0.053 0.000 2.349 182 L HA -0.122 4.218 4.340 0.000 0.000 0.220 182 L C 2.591 179.429 176.870 -0.052 0.000 1.130 182 L CA 1.604 56.411 54.840 -0.054 0.000 0.791 182 L CB -0.832 41.195 42.059 -0.053 0.000 0.918 182 L HN 0.618 nan 8.230 nan 0.000 0.444 183 S N -0.660 115.011 115.700 -0.048 0.000 2.474 183 S HA -0.096 4.374 4.470 0.000 0.000 0.235 183 S C 1.926 176.498 174.600 -0.046 0.000 0.997 183 S CA 0.419 58.593 58.200 -0.044 0.000 0.949 183 S CB -0.173 63.003 63.200 -0.039 0.000 0.766 183 S HN 0.385 nan 8.310 nan 0.000 0.517 184 R N 0.117 120.585 120.500 -0.054 0.000 2.246 184 R HA 0.315 4.655 4.340 0.000 0.000 0.199 184 R C -0.202 176.064 176.300 -0.056 0.000 0.984 184 R CA 0.147 56.213 56.100 -0.057 0.000 1.015 184 R CB -0.644 29.613 30.300 -0.072 0.000 0.930 184 R HN 0.372 nan 8.270 nan 0.000 0.475 185 L N 2.167 123.356 121.223 -0.057 0.000 2.598 185 L HA 0.112 4.452 4.340 0.000 0.000 0.241 185 L C 1.427 178.266 176.870 -0.052 0.000 1.244 185 L CA 0.278 55.084 54.840 -0.057 0.000 1.198 185 L CB 0.268 42.289 42.059 -0.063 0.000 1.448 185 L HN 0.083 nan 8.230 nan 0.000 0.406 186 T N -3.603 110.924 114.554 -0.046 0.000 3.098 186 T HA -0.085 4.265 4.350 0.000 0.000 0.266 186 T C 1.508 176.185 174.700 -0.039 0.000 1.145 186 T CA 0.769 62.844 62.100 -0.040 0.000 1.092 186 T CB -0.084 68.763 68.868 -0.035 0.000 0.908 186 T HN 0.183 nan 8.240 nan 0.000 0.526 187 K N 0.639 121.013 120.400 -0.043 0.000 2.404 187 K HA 0.329 4.649 4.320 0.000 0.000 0.194 187 K C 0.646 177.219 176.600 -0.045 0.000 1.023 187 K CA -0.144 56.118 56.287 -0.042 0.000 1.094 187 K CB -0.082 32.391 32.500 -0.045 0.000 0.841 187 K HN 0.466 nan 8.250 nan 0.000 0.523 188 L N 2.582 123.774 121.223 -0.052 0.000 2.540 188 L HA -0.102 4.238 4.340 0.000 0.000 0.276 188 L C 0.973 177.815 176.870 -0.047 0.000 1.212 188 L CA 0.323 55.128 54.840 -0.058 0.000 0.893 188 L CB 0.252 42.270 42.059 -0.069 0.000 1.138 188 L HN 0.231 nan 8.230 nan 0.000 0.491 189 D N -1.327 119.050 120.400 -0.040 0.000 2.489 189 D HA 0.047 4.687 4.640 0.000 0.000 0.231 189 D C 0.004 176.291 176.300 -0.021 0.000 1.114 189 D CA -0.049 53.937 54.000 -0.023 0.000 0.842 189 D CB 0.685 41.484 40.800 -0.002 0.000 1.133 189 D HN 0.327 nan 8.370 nan 0.000 0.506 190 T N 0.696 115.225 114.554 -0.042 0.000 2.937 190 T HA 0.539 4.889 4.350 0.000 0.000 0.297 190 T C -1.712 172.894 174.700 -0.157 0.000 0.991 190 T CA -0.580 61.491 62.100 -0.049 0.000 0.990 190 T CB 1.782 70.651 68.868 0.002 0.000 0.991 190 T HN 0.102 nan 8.240 nan 0.000 0.440 191 L N 2.871 124.030 121.223 -0.105 0.000 2.439 191 L HA 0.791 5.131 4.340 0.000 0.000 0.270 191 L C -0.796 176.072 176.870 -0.003 0.000 0.972 191 L CA -0.216 54.545 54.840 -0.132 0.000 0.836 191 L CB 2.229 44.232 42.059 -0.094 0.000 1.255 191 L HN 0.578 nan 8.230 nan 0.000 0.404 192 S N 5.194 120.851 115.700 -0.072 0.000 2.530 192 S HA 0.661 5.131 4.470 0.000 0.000 0.322 192 S C -0.111 174.499 174.600 0.017 0.000 1.085 192 S CA -0.441 57.805 58.200 0.077 0.000 1.096 192 S CB 0.602 63.842 63.200 0.067 0.000 0.988 192 S HN 0.725 nan 8.310 nan 0.000 0.466 193 L N 4.194 125.429 121.223 0.021 0.000 3.229 193 L HA 0.306 4.646 4.340 0.000 0.000 0.286 193 L C 0.624 177.468 176.870 -0.044 0.000 1.239 193 L CA -0.355 54.469 54.840 -0.027 0.000 1.035 193 L CB 0.271 42.303 42.059 -0.045 0.000 1.408 193 L HN 0.709 nan 8.230 nan 0.000 0.593 194 E N -0.411 119.776 120.200 -0.021 0.000 2.418 194 E HA -0.087 4.263 4.350 0.000 0.000 0.261 194 E C -0.259 176.292 176.600 -0.083 0.000 1.070 194 E CA -0.350 56.015 56.400 -0.058 0.000 0.931 194 E CB 0.415 30.097 29.700 -0.030 0.000 0.954 194 E HN 0.047 nan 8.360 nan 0.000 0.439 195 D N 1.478 121.819 120.400 -0.098 0.000 2.828 195 D HA -0.157 4.483 4.640 0.000 0.000 0.241 195 D C -0.995 175.238 176.300 -0.112 0.000 1.142 195 D CA 0.641 54.585 54.000 -0.093 0.000 0.755 195 D CB -0.837 39.919 40.800 -0.073 0.000 1.014 195 D HN 0.620 nan 8.370 nan 0.000 0.420 196 N N -0.084 118.531 118.700 -0.142 0.000 3.566 196 N HA 0.310 5.050 4.740 0.000 0.000 0.354 196 N C -0.134 175.233 175.510 -0.239 0.000 1.632 196 N CA -0.328 52.635 53.050 -0.145 0.000 0.690 196 N CB 0.547 38.962 38.487 -0.120 0.000 2.273 196 N HN 0.098 nan 8.380 nan 0.000 0.643 197 Q N 0.797 120.459 119.800 -0.230 0.000 2.215 197 Q HA 0.465 4.805 4.340 0.000 0.000 0.337 197 Q C -0.731 175.137 176.000 -0.221 0.000 0.887 197 Q CA -0.068 55.525 55.803 -0.351 0.000 1.134 197 Q CB 0.781 29.477 28.738 -0.070 0.000 1.303 197 Q HN 0.420 nan 8.270 nan 0.000 0.421 198 I N 0.090 120.529 120.570 -0.219 0.000 2.474 198 I HA 0.105 4.276 4.170 0.000 0.000 0.287 198 I C 0.824 176.910 176.117 -0.051 0.000 1.048 198 I CA 0.285 61.524 61.300 -0.101 0.000 1.383 198 I CB 1.586 39.532 38.000 -0.091 0.000 1.412 198 I HN 0.185 nan 8.210 nan 0.000 0.531 199 S N 1.952 117.657 115.700 0.009 0.000 2.830 199 S HA 0.037 4.507 4.470 0.000 0.000 0.249 199 S C 0.030 174.637 174.600 0.012 0.000 1.084 199 S CA -0.093 58.133 58.200 0.043 0.000 0.852 199 S CB 0.233 63.474 63.200 0.069 0.000 0.802 199 S HN 0.750 nan 8.310 nan 0.000 0.481 200 D N 1.938 122.338 120.400 0.000 0.000 2.373 200 D HA 0.312 4.952 4.640 0.000 0.000 0.227 200 D C 0.443 176.732 176.300 -0.019 0.000 1.091 200 D CA -0.465 53.530 54.000 -0.008 0.000 0.840 200 D CB 0.513 41.309 40.800 -0.006 0.000 1.060 200 D HN 0.364 nan 8.370 nan 0.000 0.502 201 I N 1.125 121.681 120.570 -0.022 0.000 3.941 201 I HA 0.161 4.331 4.170 0.000 0.000 0.335 201 I C 0.917 177.017 176.117 -0.028 0.000 1.402 201 I CA -0.442 60.840 61.300 -0.030 0.000 1.112 201 I CB 0.442 38.422 38.000 -0.035 0.000 1.043 201 I HN 0.117 nan 8.210 nan 0.000 0.395 202 V N 2.497 122.397 119.914 -0.023 0.000 2.380 202 V HA -0.133 3.987 4.120 0.000 0.000 0.251 202 V C -0.063 176.015 176.094 -0.026 0.000 1.063 202 V CA 2.180 64.467 62.300 -0.022 0.000 1.055 202 V CB -1.655 30.158 31.823 -0.018 0.000 0.657 202 V HN 0.428 nan 8.190 nan 0.000 0.455 203 P HA -0.103 nan 4.420 nan 0.000 0.226 203 P C 1.392 178.670 177.300 -0.036 0.000 1.146 203 P CA 1.218 64.299 63.100 -0.032 0.000 0.773 203 P CB -0.067 31.613 31.700 -0.034 0.000 0.772 204 L N -2.506 118.695 121.223 -0.036 0.000 2.585 204 L HA 0.197 4.537 4.340 0.000 0.000 0.226 204 L C 2.235 179.084 176.870 -0.036 0.000 1.113 204 L CA 0.272 55.088 54.840 -0.040 0.000 0.876 204 L CB -0.768 41.265 42.059 -0.045 0.000 1.072 204 L HN -0.089 nan 8.230 nan 0.000 0.468 205 A N 1.011 123.812 122.820 -0.031 0.000 1.948 205 A HA -0.160 4.160 4.320 0.000 0.000 0.220 205 A C 2.180 179.747 177.584 -0.027 0.000 1.177 205 A CA 1.958 53.979 52.037 -0.028 0.000 0.636 205 A CB -0.863 18.123 19.000 -0.024 0.000 0.815 205 A HN 0.437 nan 8.150 nan 0.000 0.449 206 G N -1.158 107.625 108.800 -0.028 0.000 3.042 206 G HA2 0.366 4.326 3.960 0.000 0.000 0.212 206 G HA3 0.366 4.326 3.960 0.000 0.000 0.212 206 G C 0.494 175.376 174.900 -0.030 0.000 1.166 206 G CA -0.302 44.782 45.100 -0.027 0.000 0.767 206 G HN 0.388 nan 8.290 nan 0.000 0.546 207 L N 2.909 124.112 121.223 -0.034 0.000 2.480 207 L HA 0.117 4.458 4.340 0.000 0.000 0.243 207 L C 2.201 179.051 176.870 -0.033 0.000 1.315 207 L CA -0.016 54.802 54.840 -0.036 0.000 1.231 207 L CB -0.310 41.723 42.059 -0.043 0.000 1.444 207 L HN 0.232 nan 8.230 nan 0.000 0.409 208 T N -2.868 111.669 114.554 -0.028 0.000 2.869 208 T HA -0.166 4.184 4.350 0.000 0.000 0.270 208 T C 1.576 176.262 174.700 -0.024 0.000 1.082 208 T CA 0.881 62.967 62.100 -0.024 0.000 1.123 208 T CB -0.049 68.807 68.868 -0.020 0.000 0.856 208 T HN 0.261 nan 8.240 nan 0.000 0.499 209 K N 0.776 121.161 120.400 -0.026 0.000 2.426 209 K HA 0.325 4.645 4.320 0.000 0.000 0.193 209 K C 0.753 177.338 176.600 -0.025 0.000 1.028 209 K CA -0.155 56.119 56.287 -0.023 0.000 1.047 209 K CB -0.401 32.086 32.500 -0.022 0.000 0.821 209 K HN 0.482 nan 8.250 nan 0.000 0.513 210 L N 1.867 123.069 121.223 -0.034 0.000 2.559 210 L HA -0.106 4.234 4.340 0.000 0.000 0.274 210 L C 1.460 178.306 176.870 -0.040 0.000 1.205 210 L CA 0.553 55.367 54.840 -0.043 0.000 0.907 210 L CB 0.253 42.280 42.059 -0.054 0.000 1.153 210 L HN 0.179 nan 8.230 nan 0.000 0.490 211 Q N 1.600 121.379 119.800 -0.036 0.000 2.422 211 Q HA 0.206 4.546 4.340 0.000 0.000 0.255 211 Q C -0.296 175.670 176.000 -0.056 0.000 0.864 211 Q CA 0.162 55.948 55.803 -0.030 0.000 0.968 211 Q CB 0.957 29.694 28.738 -0.001 0.000 1.130 211 Q HN 0.627 nan 8.270 nan 0.000 0.556 212 N N 1.099 119.758 118.700 -0.068 0.000 2.448 212 N HA 0.337 5.077 4.740 0.000 0.000 0.279 212 N C -1.788 173.571 175.510 -0.253 0.000 1.025 212 N CA -0.260 52.695 53.050 -0.158 0.000 0.898 212 N CB 2.485 40.995 38.487 0.037 0.000 1.303 212 N HN -0.010 nan 8.380 nan 0.000 0.495 213 L N 3.240 124.195 121.223 -0.446 0.000 2.372 213 L HA 0.467 4.807 4.340 0.000 0.000 0.273 213 L C -1.765 174.816 176.870 -0.482 0.000 0.989 213 L CA -0.663 53.977 54.840 -0.333 0.000 0.841 213 L CB 0.615 42.561 42.059 -0.188 0.000 1.225 213 L HN 0.342 nan 8.230 nan 0.000 0.414 214 Y N 6.123 126.393 120.300 -0.051 0.000 2.417 214 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 214 Y C 0.472 176.312 175.900 -0.100 0.000 0.961 214 Y CA -0.544 57.521 58.100 -0.058 0.000 1.215 214 Y CB 1.168 39.618 38.460 -0.015 0.000 1.120 214 Y HN 0.491 nan 8.280 nan 0.000 0.499 215 L N 2.206 123.397 121.223 -0.052 0.000 3.229 215 L HA 0.190 4.530 4.340 0.000 0.000 0.286 215 L C 0.633 177.392 176.870 -0.185 0.000 1.239 215 L CA -0.282 54.498 54.840 -0.100 0.000 1.035 215 L CB 0.283 42.284 42.059 -0.097 0.000 1.408 215 L HN 0.574 nan 8.230 nan 0.000 0.593 216 S N 0.120 115.635 115.700 -0.309 0.000 2.576 216 S HA 0.158 4.628 4.470 0.000 0.000 0.272 216 S C 0.579 175.001 174.600 -0.296 0.000 1.352 216 S CA -0.275 57.603 58.200 -0.537 0.000 1.021 216 S CB 0.523 62.980 63.200 -1.240 0.000 0.887 216 S HN 0.373 nan 8.310 nan 0.000 0.542 217 K N 0.844 121.108 120.400 -0.227 0.000 3.244 217 K HA -0.157 4.163 4.320 0.000 0.000 0.270 217 K C -0.343 176.179 176.600 -0.129 0.000 1.016 217 K CA 0.624 56.850 56.287 -0.102 0.000 0.754 217 K CB -1.857 30.606 32.500 -0.060 0.000 1.326 217 K HN 0.668 nan 8.250 nan 0.000 0.465 218 N N -0.656 117.959 118.700 -0.141 0.000 3.455 218 N HA 0.336 5.076 4.740 0.000 0.000 0.358 218 N C -0.292 175.129 175.510 -0.148 0.000 1.580 218 N CA -0.655 52.238 53.050 -0.261 0.000 0.692 218 N CB 0.709 39.077 38.487 -0.198 0.000 1.978 218 N HN 0.288 nan 8.380 nan 0.000 0.651 219 H N -0.063 118.992 119.070 -0.025 0.000 2.587 219 H HA 0.454 5.010 4.556 0.000 0.000 0.245 219 H C -0.432 174.885 175.328 -0.017 0.000 1.238 219 H CA -0.175 55.864 56.048 -0.016 0.000 0.963 219 H CB 0.437 30.191 29.762 -0.012 0.000 1.904 219 H HN 0.203 nan 8.280 nan 0.000 0.584 220 I N 0.701 121.307 120.570 0.061 0.000 2.395 220 I HA 0.076 4.246 4.170 0.000 0.000 0.289 220 I C 0.468 176.600 176.117 0.026 0.000 1.023 220 I CA 0.231 61.546 61.300 0.025 0.000 1.350 220 I CB 1.715 39.708 38.000 -0.012 0.000 1.409 220 I HN 0.307 nan 8.210 nan 0.000 0.507 221 S N 2.046 117.758 115.700 0.020 0.000 2.931 221 S HA 0.045 4.515 4.470 0.000 0.000 0.251 221 S C 0.266 174.870 174.600 0.007 0.000 1.078 221 S CA -0.148 58.061 58.200 0.015 0.000 0.835 221 S CB 0.312 63.521 63.200 0.015 0.000 0.798 221 S HN 0.685 nan 8.310 nan 0.000 0.495 222 D N 1.690 122.092 120.400 0.004 0.000 2.295 222 D HA 0.261 4.901 4.640 0.000 0.000 0.248 222 D C -0.114 176.182 176.300 -0.006 0.000 1.154 222 D CA 0.039 54.038 54.000 -0.001 0.000 0.857 222 D CB 0.818 41.617 40.800 -0.002 0.000 1.117 222 D HN 0.202 nan 8.370 nan 0.000 0.468 223 L N 3.903 125.122 121.223 -0.007 0.000 2.857 223 L HA 0.189 4.529 4.340 0.000 0.000 0.249 223 L C 1.937 178.799 176.870 -0.013 0.000 1.172 223 L CA -0.382 54.451 54.840 -0.012 0.000 0.980 223 L CB 0.139 42.192 42.059 -0.010 0.000 1.299 223 L HN 0.193 nan 8.230 nan 0.000 0.535 224 R N 2.209 122.702 120.500 -0.011 0.000 2.127 224 R HA -0.127 4.213 4.340 0.000 0.000 0.238 224 R C 2.108 178.399 176.300 -0.014 0.000 1.134 224 R CA 1.734 57.828 56.100 -0.011 0.000 0.975 224 R CB -0.402 29.892 30.300 -0.009 0.000 0.865 224 R HN 0.332 nan 8.270 nan 0.000 0.447 225 A N 0.215 123.024 122.820 -0.017 0.000 2.076 225 A HA -0.068 4.252 4.320 0.000 0.000 0.220 225 A C 1.893 179.463 177.584 -0.024 0.000 1.160 225 A CA 1.356 53.380 52.037 -0.021 0.000 0.653 225 A CB -0.482 18.504 19.000 -0.024 0.000 0.801 225 A HN 0.386 nan 8.150 nan 0.000 0.455 226 L N -1.428 119.781 121.223 -0.023 0.000 2.591 226 L HA 0.096 4.436 4.340 0.000 0.000 0.228 226 L C 2.640 179.498 176.870 -0.021 0.000 1.133 226 L CA 0.420 55.244 54.840 -0.026 0.000 0.880 226 L CB -0.414 41.628 42.059 -0.028 0.000 1.033 226 L HN 0.362 nan 8.230 nan 0.000 0.450 227 A N 0.854 123.663 122.820 -0.017 0.000 2.024 227 A HA -0.102 4.218 4.320 0.000 0.000 0.220 227 A C 2.173 179.748 177.584 -0.015 0.000 1.164 227 A CA 1.797 53.826 52.037 -0.014 0.000 0.643 227 A CB -0.661 18.332 19.000 -0.012 0.000 0.806 227 A HN 0.439 nan 8.150 nan 0.000 0.451 228 G N -1.325 107.465 108.800 -0.017 0.000 3.126 228 G HA2 0.408 4.369 3.960 0.000 0.000 0.224 228 G HA3 0.408 4.369 3.960 0.000 0.000 0.224 228 G C 0.322 175.211 174.900 -0.018 0.000 1.142 228 G CA -0.388 44.702 45.100 -0.016 0.000 0.759 228 G HN 0.346 nan 8.290 nan 0.000 0.550 229 L N 0.853 122.063 121.223 -0.022 0.000 2.313 229 L HA 0.319 4.659 4.340 0.000 0.000 0.282 229 L C 0.976 177.833 176.870 -0.021 0.000 1.092 229 L CA -0.173 54.652 54.840 -0.024 0.000 0.831 229 L CB 1.423 43.463 42.059 -0.031 0.000 1.159 229 L HN 0.072 nan 8.230 nan 0.000 0.442 230 K N 1.778 122.167 120.400 -0.019 0.000 2.367 230 K HA 0.130 4.450 4.320 0.000 0.000 0.195 230 K C 0.562 177.153 176.600 -0.014 0.000 1.060 230 K CA 0.255 56.534 56.287 -0.015 0.000 1.022 230 K CB 0.426 32.919 32.500 -0.012 0.000 0.894 230 K HN 0.549 nan 8.250 nan 0.000 0.540 231 N N 0.738 119.427 118.700 -0.017 0.000 2.214 231 N HA 0.143 4.883 4.740 0.000 0.000 0.214 231 N C -0.617 174.881 175.510 -0.021 0.000 1.132 231 N CA -0.160 52.881 53.050 -0.015 0.000 0.856 231 N CB 0.440 38.919 38.487 -0.012 0.000 1.020 231 N HN -0.055 nan 8.380 nan 0.000 0.509 232 L N 0.968 122.173 121.223 -0.029 0.000 2.513 232 L HA 0.011 4.351 4.340 0.000 0.000 0.272 232 L C 0.495 177.345 176.870 -0.034 0.000 1.187 232 L CA 0.402 55.217 54.840 -0.042 0.000 0.895 232 L CB 0.618 42.645 42.059 -0.052 0.000 1.147 232 L HN 0.228 nan 8.230 nan 0.000 0.483 233 D N 1.681 122.060 120.400 -0.036 0.000 2.514 233 D HA 0.124 4.764 4.640 0.000 0.000 0.249 233 D C -0.052 176.229 176.300 -0.032 0.000 1.036 233 D CA 0.726 54.715 54.000 -0.020 0.000 0.911 233 D CB 1.011 41.811 40.800 0.000 0.000 1.145 233 D HN 0.188 nan 8.370 nan 0.000 0.495 234 V N 2.094 121.963 119.914 -0.074 0.000 2.487 234 V HA 0.453 4.573 4.120 0.000 0.000 0.298 234 V C -0.994 174.958 176.094 -0.237 0.000 1.028 234 V CA -0.791 61.434 62.300 -0.124 0.000 0.860 234 V CB 2.495 34.239 31.823 -0.130 0.000 0.991 234 V HN -0.002 nan 8.190 nan 0.000 0.427 235 L N 4.788 125.905 121.223 -0.177 0.000 2.528 235 L HA 0.629 4.969 4.340 0.000 0.000 0.267 235 L C -0.737 176.073 176.870 -0.098 0.000 0.961 235 L CA 0.045 54.776 54.840 -0.181 0.000 0.866 235 L CB 2.075 44.072 42.059 -0.103 0.000 1.248 235 L HN 0.705 nan 8.230 nan 0.000 0.404 236 E N 5.996 126.121 120.200 -0.125 0.000 2.165 236 E HA 0.457 4.807 4.350 0.000 0.000 0.266 236 E C -0.335 176.184 176.600 -0.135 0.000 0.889 236 E CA -0.343 56.045 56.400 -0.020 0.000 0.756 236 E CB 2.083 31.825 29.700 0.071 0.000 1.131 236 E HN 0.683 nan 8.360 nan 0.000 0.411 237 L N 3.259 124.429 121.223 -0.087 0.000 3.298 237 L HA 0.222 4.562 4.340 0.000 0.000 0.296 237 L C -0.001 176.816 176.870 -0.088 0.000 1.237 237 L CA -0.414 54.358 54.840 -0.114 0.000 1.038 237 L CB 0.178 42.217 42.059 -0.034 0.000 1.423 237 L HN 0.472 nan 8.230 nan 0.000 0.605 238 F N -1.371 118.595 119.950 0.026 0.000 2.440 238 F HA 0.404 4.931 4.527 0.000 0.000 0.323 238 F C 1.313 177.132 175.800 0.032 0.000 1.192 238 F CA -0.523 57.494 58.000 0.028 0.000 1.252 238 F CB 0.112 39.131 39.000 0.031 0.000 1.214 238 F HN 0.000 nan 8.300 nan 0.000 0.578 239 S N 0.156 116.029 115.700 0.289 0.000 3.749 239 S HA -0.191 4.279 4.470 0.000 0.000 0.348 239 S C -0.376 174.268 174.600 0.074 0.000 1.045 239 S CA 0.318 58.631 58.200 0.189 0.000 1.051 239 S CB -1.657 61.705 63.200 0.271 0.000 0.898 239 S HN 0.731 nan 8.310 nan 0.000 0.472 240 Q N 1.005 120.842 119.800 0.061 0.000 2.288 240 Q HA 0.462 4.802 4.340 0.000 0.000 0.254 240 Q C 0.268 176.322 176.000 0.090 0.000 0.932 240 Q CA -0.041 55.795 55.803 0.056 0.000 0.902 240 Q CB 1.069 29.831 28.738 0.040 0.000 1.203 240 Q HN 0.480 nan 8.270 nan 0.000 0.415 241 E N 1.584 121.873 120.200 0.149 0.000 2.101 241 E HA 0.313 4.663 4.350 0.000 0.000 0.260 241 E C -1.256 175.380 176.600 0.060 0.000 0.897 241 E CA -0.225 56.245 56.400 0.117 0.000 0.744 241 E CB 0.149 29.935 29.700 0.144 0.000 1.140 241 E HN 0.575 nan 8.360 nan 0.000 0.419 242 C N 0.000 119.310 119.300 0.017 0.000 2.653 242 C HA 0.000 4.460 4.460 0.000 0.000 0.325 242 C CA 0.000 59.009 59.018 -0.016 0.000 1.963 242 C CB 0.000 27.748 27.740 0.013 0.000 2.134 242 C HN 0.000 nan 8.230 nan 0.000 0.568