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 1f33_1_F DATA FIRST_RESID 9 DATA SEQUENCE SKATNLLYTR NDVSDSEKKA TVELLNRQVI QFIDLSLITK QAHWNMRGAN DATA SEQUENCE FIAVHEMLDG FRTALIDHLD TMAERAVQLG GVALGTTQVI NSKTPLKSYP DATA SEQUENCE LDIHNVQDHL KELADRYAIV ANDVRKAIGE AKDDDTADIL TAASRDLDKF DATA SEQUENCE LWFIESNIE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.612 174.600 0.019 0.000 1.055 9 S CA 0.000 58.218 58.200 0.030 0.000 1.107 9 S CB 0.000 63.222 63.200 0.036 0.000 0.593 10 K N 1.129 121.538 120.400 0.015 0.000 2.334 10 K HA 0.484 4.803 4.320 -0.001 0.000 0.195 10 K C 2.137 178.743 176.600 0.009 0.000 1.045 10 K CA 0.799 57.092 56.287 0.011 0.000 1.004 10 K CB 0.090 32.594 32.500 0.008 0.000 0.837 10 K HN 0.414 nan 8.250 nan 0.000 0.510 11 A N 0.789 123.615 122.820 0.010 0.000 1.903 11 A HA -0.020 4.299 4.320 -0.001 0.000 0.213 11 A C 1.226 178.815 177.584 0.009 0.000 1.185 11 A CA 1.065 53.107 52.037 0.009 0.000 0.628 11 A CB 0.156 19.161 19.000 0.009 0.000 0.830 11 A HN 0.152 nan 8.150 nan 0.000 0.446 12 T N -0.547 114.014 114.554 0.012 0.000 2.833 12 T HA 0.310 4.660 4.350 -0.001 0.000 0.297 12 T C 0.000 174.708 174.700 0.013 0.000 1.015 12 T CA -0.551 61.556 62.100 0.011 0.000 0.963 12 T CB 0.527 69.403 68.868 0.012 0.000 0.955 12 T HN 0.222 nan 8.240 nan 0.000 0.449 13 N N 4.377 123.083 118.700 0.009 0.000 2.601 13 N HA 0.104 4.843 4.740 -0.001 0.000 0.201 13 N C 0.173 175.690 175.510 0.011 0.000 1.355 13 N CA 0.178 53.234 53.050 0.010 0.000 0.880 13 N CB -0.523 37.968 38.487 0.007 0.000 1.071 13 N HN 0.636 nan 8.380 nan 0.000 0.454 14 L N 0.219 121.449 121.223 0.013 0.000 2.436 14 L HA 0.199 4.538 4.340 -0.001 0.000 0.265 14 L C 0.200 177.085 176.870 0.026 0.000 1.168 14 L CA -0.788 54.059 54.840 0.011 0.000 0.815 14 L CB 0.490 42.551 42.059 0.005 0.000 1.109 14 L HN -0.017 nan 8.230 nan 0.000 0.462 15 L N 1.463 122.697 121.223 0.019 0.000 2.379 15 L HA 0.284 4.623 4.340 -0.001 0.000 0.269 15 L C -0.233 176.668 176.870 0.052 0.000 1.084 15 L CA 0.024 54.890 54.840 0.043 0.000 0.802 15 L CB 0.439 42.513 42.059 0.026 0.000 1.175 15 L HN 0.267 nan 8.230 nan 0.000 0.448 16 Y N 0.807 121.105 120.300 -0.004 0.000 2.411 16 Y HA 0.409 4.958 4.550 -0.001 0.000 0.333 16 Y C 0.216 176.113 175.900 -0.005 0.000 1.186 16 Y CA 0.541 58.639 58.100 -0.004 0.000 1.381 16 Y CB 0.864 39.322 38.460 -0.004 0.000 1.273 16 Y HN 0.630 nan 8.280 nan 0.000 0.546 17 T N 5.746 119.612 114.554 -1.147 0.000 3.047 17 T HA 0.285 4.634 4.350 -0.001 0.000 0.340 17 T C 0.156 174.328 174.700 -0.880 0.000 1.421 17 T CA -0.821 60.784 62.100 -0.824 0.000 1.090 17 T CB 1.085 69.750 68.868 -0.337 0.000 1.292 17 T HN 0.838 nan 8.240 nan 0.000 0.480 18 R N 1.835 122.021 120.500 -0.525 0.000 2.328 18 R HA 0.051 4.390 4.340 -0.001 0.000 0.207 18 R C 0.970 177.173 176.300 -0.161 0.000 1.056 18 R CA 0.067 56.023 56.100 -0.240 0.000 1.016 18 R CB -0.101 30.156 30.300 -0.071 0.000 0.872 18 R HN 0.450 nan 8.270 nan 0.000 0.471 19 N N 2.737 121.328 118.700 -0.181 0.000 2.440 19 N HA -0.094 4.646 4.740 -0.001 0.000 0.265 19 N C -0.526 174.923 175.510 -0.102 0.000 1.239 19 N CA 0.370 53.351 53.050 -0.115 0.000 0.909 19 N CB 0.800 39.222 38.487 -0.109 0.000 1.066 19 N HN 0.124 nan 8.380 nan 0.000 0.474 20 D N 3.019 123.381 120.400 -0.063 0.000 2.889 20 D HA 0.060 4.699 4.640 -0.001 0.000 0.243 20 D C -0.177 176.103 176.300 -0.034 0.000 1.270 20 D CA -0.405 53.569 54.000 -0.043 0.000 0.838 20 D CB -0.308 40.478 40.800 -0.024 0.000 1.040 20 D HN 0.016 nan 8.370 nan 0.000 0.480 21 V N 1.307 121.197 119.914 -0.040 0.000 2.649 21 V HA 0.182 4.301 4.120 -0.001 0.000 0.292 21 V C 1.021 177.100 176.094 -0.025 0.000 1.055 21 V CA -0.795 61.487 62.300 -0.031 0.000 1.023 21 V CB 1.169 32.971 31.823 -0.035 0.000 0.992 21 V HN 0.526 nan 8.190 nan 0.000 0.480 22 S N 2.307 117.997 115.700 -0.018 0.000 2.558 22 S HA -0.044 4.425 4.470 -0.001 0.000 0.293 22 S C 0.698 175.291 174.600 -0.013 0.000 1.292 22 S CA -0.134 58.059 58.200 -0.012 0.000 1.063 22 S CB 0.220 63.414 63.200 -0.009 0.000 0.831 22 S HN 0.752 nan 8.310 nan 0.000 0.499 23 D N 2.421 122.816 120.400 -0.007 0.000 2.190 23 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 23 D C 1.991 178.287 176.300 -0.007 0.000 0.992 23 D CA 1.628 55.625 54.000 -0.006 0.000 0.854 23 D CB -0.356 40.446 40.800 0.003 0.000 0.936 23 D HN 0.612 nan 8.370 nan 0.000 0.462 24 S N 0.095 115.791 115.700 -0.006 0.000 2.351 24 S HA -0.236 4.233 4.470 -0.001 0.000 0.220 24 S C 1.819 176.412 174.600 -0.011 0.000 1.035 24 S CA 1.354 59.550 58.200 -0.007 0.000 1.031 24 S CB -0.172 63.024 63.200 -0.006 0.000 0.928 24 S HN 0.246 nan 8.310 nan 0.000 0.433 25 E N 0.542 120.735 120.200 -0.013 0.000 2.106 25 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 25 E C 2.355 178.943 176.600 -0.020 0.000 0.984 25 E CA 0.945 57.335 56.400 -0.017 0.000 0.806 25 E CB -0.107 29.582 29.700 -0.018 0.000 0.750 25 E HN 0.516 nan 8.360 nan 0.000 0.458 26 K N 0.930 121.317 120.400 -0.021 0.000 2.020 26 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 26 K C 2.199 178.787 176.600 -0.021 0.000 1.050 26 K CA 1.039 57.312 56.287 -0.025 0.000 0.929 26 K CB -0.058 32.426 32.500 -0.027 0.000 0.714 26 K HN -0.079 nan 8.250 nan 0.000 0.443 27 K N 0.478 120.869 120.400 -0.015 0.000 2.020 27 K HA -0.166 4.153 4.320 -0.001 0.000 0.212 27 K C 2.184 178.776 176.600 -0.013 0.000 1.050 27 K CA 1.664 57.944 56.287 -0.012 0.000 0.929 27 K CB -0.357 32.138 32.500 -0.008 0.000 0.714 27 K HN 0.187 nan 8.250 nan 0.000 0.443 28 A N 0.474 123.285 122.820 -0.014 0.000 1.873 28 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 28 A C 2.354 179.926 177.584 -0.019 0.000 1.186 28 A CA 2.206 54.234 52.037 -0.015 0.000 0.616 28 A CB -0.902 18.090 19.000 -0.014 0.000 0.823 28 A HN 0.348 nan 8.150 nan 0.000 0.442 29 T N -0.214 114.327 114.554 -0.023 0.000 2.708 29 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 29 T C 1.878 176.559 174.700 -0.031 0.000 1.037 29 T CA 1.547 63.630 62.100 -0.029 0.000 1.146 29 T CB -0.503 68.346 68.868 -0.031 0.000 0.865 29 T HN 0.125 nan 8.240 nan 0.000 0.435 30 V N 1.476 121.373 119.914 -0.027 0.000 2.380 30 V HA -0.214 3.905 4.120 -0.001 0.000 0.251 30 V C 2.542 178.621 176.094 -0.024 0.000 1.063 30 V CA 1.876 64.160 62.300 -0.027 0.000 1.055 30 V CB -0.541 31.269 31.823 -0.022 0.000 0.657 30 V HN 0.556 nan 8.190 nan 0.000 0.455 31 E N -0.437 119.751 120.200 -0.020 0.000 2.072 31 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 31 E C 2.176 178.765 176.600 -0.018 0.000 0.985 31 E CA 1.202 57.593 56.400 -0.015 0.000 0.801 31 E CB -0.065 29.628 29.700 -0.011 0.000 0.750 31 E HN 0.445 nan 8.360 nan 0.000 0.452 32 L N 1.062 122.272 121.223 -0.023 0.000 2.017 32 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 32 L C 2.079 178.926 176.870 -0.038 0.000 1.073 32 L CA 1.527 56.351 54.840 -0.026 0.000 0.745 32 L CB -0.558 41.483 42.059 -0.029 0.000 0.894 32 L HN 0.187 nan 8.230 nan 0.000 0.432 33 L N -0.452 120.742 121.223 -0.049 0.000 1.994 33 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 33 L C 2.403 179.235 176.870 -0.063 0.000 1.071 33 L CA 1.409 56.206 54.840 -0.071 0.000 0.745 33 L CB -0.856 41.162 42.059 -0.070 0.000 0.892 33 L HN 0.362 nan 8.230 nan 0.000 0.431 34 N N 0.069 118.746 118.700 -0.040 0.000 2.205 34 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 34 N C 1.933 177.435 175.510 -0.013 0.000 1.015 34 N CA 1.138 54.173 53.050 -0.026 0.000 0.862 34 N CB -0.184 38.294 38.487 -0.015 0.000 0.986 34 N HN 0.295 nan 8.380 nan 0.000 0.429 35 R N 0.784 121.278 120.500 -0.011 0.000 2.075 35 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 35 R C 1.933 178.248 176.300 0.024 0.000 1.126 35 R CA 1.118 57.222 56.100 0.006 0.000 0.963 35 R CB 0.158 30.460 30.300 0.004 0.000 0.858 35 R HN 0.185 nan 8.270 nan 0.000 0.435 36 Q N -0.103 119.695 119.800 -0.003 0.000 2.046 36 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 36 Q C 2.266 178.283 176.000 0.027 0.000 0.975 36 Q CA 1.289 57.098 55.803 0.011 0.000 0.836 36 Q CB -0.340 28.307 28.738 -0.152 0.000 0.896 36 Q HN 0.225 nan 8.270 nan 0.000 0.428 37 V N 1.729 121.610 119.914 -0.055 0.000 2.282 37 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 37 V C 2.402 178.538 176.094 0.071 0.000 1.057 37 V CA 1.759 64.047 62.300 -0.019 0.000 1.032 37 V CB -0.658 31.146 31.823 -0.033 0.000 0.645 37 V HN 0.280 nan 8.190 nan 0.000 0.447 38 I N -0.591 120.012 120.570 0.056 0.000 2.163 38 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 38 I C 2.667 178.833 176.117 0.081 0.000 1.085 38 I CA 2.128 63.463 61.300 0.058 0.000 1.347 38 I CB -0.439 37.584 38.000 0.039 0.000 1.044 38 I HN 0.398 nan 8.210 nan 0.000 0.408 39 Q N 0.492 120.359 119.800 0.111 0.000 2.050 39 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 39 Q C 2.267 178.322 176.000 0.092 0.000 0.980 39 Q CA 1.957 57.819 55.803 0.098 0.000 0.840 39 Q CB -0.067 28.750 28.738 0.132 0.000 0.898 39 Q HN 0.331 nan 8.270 nan 0.000 0.424 40 F N 0.459 120.375 119.950 -0.058 0.000 2.134 40 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 40 F C 2.075 177.845 175.800 -0.050 0.000 1.097 40 F CA 0.973 58.935 58.000 -0.064 0.000 1.264 40 F CB -0.302 38.676 39.000 -0.036 0.000 1.001 40 F HN 0.109 nan 8.300 nan 0.000 0.479 41 I N -0.285 120.380 120.570 0.158 0.000 2.208 41 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 41 I C 2.196 178.327 176.117 0.025 0.000 1.097 41 I CA 1.847 63.193 61.300 0.077 0.000 1.363 41 I CB -0.486 37.552 38.000 0.063 0.000 1.051 41 I HN 0.084 nan 8.210 nan 0.000 0.413 42 D N 0.949 121.359 120.400 0.016 0.000 2.117 42 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 42 D C 2.022 178.286 176.300 -0.059 0.000 0.982 42 D CA 0.994 54.989 54.000 -0.008 0.000 0.828 42 D CB -0.012 40.792 40.800 0.006 0.000 0.967 42 D HN 0.116 nan 8.370 nan 0.000 0.464 43 L N 0.387 121.538 121.223 -0.121 0.000 2.083 43 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 43 L C 2.311 179.072 176.870 -0.181 0.000 1.083 43 L CA 2.116 56.820 54.840 -0.226 0.000 0.752 43 L CB -0.862 40.919 42.059 -0.463 0.000 0.899 43 L HN 0.167 nan 8.230 nan 0.000 0.433 44 S N -1.287 114.340 115.700 -0.121 0.000 2.383 44 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 44 S C 2.037 176.565 174.600 -0.120 0.000 1.026 44 S CA 1.267 59.415 58.200 -0.087 0.000 0.981 44 S CB -0.864 62.320 63.200 -0.026 0.000 0.818 44 S HN 0.484 nan 8.310 nan 0.000 0.472 45 L N 0.613 121.782 121.223 -0.090 0.000 2.056 45 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 45 L C 2.649 179.422 176.870 -0.161 0.000 1.078 45 L CA 1.266 56.052 54.840 -0.090 0.000 0.749 45 L CB -0.561 41.489 42.059 -0.016 0.000 0.901 45 L HN 0.312 nan 8.230 nan 0.000 0.433 46 I N -0.538 119.935 120.570 -0.162 0.000 2.226 46 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 46 I C 2.497 178.396 176.117 -0.365 0.000 1.100 46 I CA 1.405 62.535 61.300 -0.283 0.000 1.374 46 I CB -0.424 37.452 38.000 -0.206 0.000 1.057 46 I HN 0.261 nan 8.210 nan 0.000 0.413 47 T N 0.611 115.036 114.554 -0.214 0.000 2.699 47 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 47 T C 1.983 176.471 174.700 -0.354 0.000 1.036 47 T CA 1.206 63.206 62.100 -0.167 0.000 1.147 47 T CB -0.114 68.725 68.868 -0.050 0.000 0.862 47 T HN 0.173 nan 8.240 nan 0.000 0.446 48 K N 0.763 120.857 120.400 -0.510 0.000 2.103 48 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 48 K C 2.528 178.575 176.600 -0.921 0.000 1.052 48 K CA 0.708 56.434 56.287 -0.936 0.000 0.945 48 K CB -0.286 31.490 32.500 -1.206 0.000 0.722 48 K HN 0.295 nan 8.250 nan 0.000 0.443 49 Q N 0.374 119.887 119.800 -0.479 0.000 2.030 49 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 49 Q C 2.032 177.982 176.000 -0.083 0.000 0.986 49 Q CA 1.803 57.551 55.803 -0.092 0.000 0.843 49 Q CB -0.220 28.450 28.738 -0.114 0.000 0.904 49 Q HN 0.273 nan 8.270 nan 0.000 0.420 50 A N -0.239 122.398 122.820 -0.304 0.000 1.873 50 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 50 A C 1.918 179.306 177.584 -0.326 0.000 1.186 50 A CA 1.954 53.774 52.037 -0.362 0.000 0.616 50 A CB -1.002 17.887 19.000 -0.184 0.000 0.823 50 A HN 0.605 nan 8.150 nan 0.000 0.442 51 H N -1.665 117.206 119.070 -0.332 0.000 2.319 51 H HA -0.230 4.325 4.556 -0.001 0.000 0.297 51 H C 1.825 177.213 175.328 0.099 0.000 1.097 51 H CA 2.547 58.448 56.048 -0.244 0.000 1.285 51 H CB -0.255 29.196 29.762 -0.517 0.000 1.368 51 H HN 0.614 nan 8.280 nan 0.000 0.495 52 W N 0.598 121.918 121.300 0.034 0.000 2.418 52 W HA 0.006 4.665 4.660 -0.001 0.000 0.292 52 W C 1.023 177.572 176.519 0.051 0.000 1.213 52 W CA 0.714 58.082 57.345 0.037 0.000 1.283 52 W CB -0.489 29.031 29.460 0.100 0.000 1.119 52 W HN 0.376 nan 8.180 nan 0.000 0.542 53 N N 0.343 119.210 118.700 0.279 0.000 2.279 53 N HA 0.069 4.808 4.740 -0.001 0.000 0.226 53 N C 0.351 176.024 175.510 0.272 0.000 1.126 53 N CA 0.165 53.383 53.050 0.280 0.000 0.846 53 N CB 0.003 38.692 38.487 0.335 0.000 1.050 53 N HN 0.205 nan 8.380 nan 0.000 0.502 54 M N -0.417 119.268 119.600 0.142 0.000 2.342 54 M HA 0.529 5.008 4.480 -0.001 0.000 0.332 54 M C -0.390 176.062 176.300 0.254 0.000 1.166 54 M CA -0.304 55.141 55.300 0.242 0.000 1.086 54 M CB 1.604 34.298 32.600 0.156 0.000 1.541 54 M HN -0.236 nan 8.290 nan 0.000 0.462 55 R N 0.533 121.162 120.500 0.214 0.000 2.680 55 R HA 0.850 5.189 4.340 -0.001 0.000 0.269 55 R C -0.672 175.679 176.300 0.086 0.000 1.026 55 R CA -0.270 55.834 56.100 0.005 0.000 0.889 55 R CB 2.393 32.649 30.300 -0.073 0.000 1.241 55 R HN 1.173 nan 8.270 nan 0.000 0.463 56 G N 0.421 109.239 108.800 0.030 0.000 2.362 56 G HA2 0.205 4.165 3.960 -0.001 0.000 0.517 56 G HA3 0.205 4.165 3.960 -0.001 0.000 0.517 56 G C -1.101 173.855 174.900 0.093 0.000 1.256 56 G CA -0.594 44.541 45.100 0.058 0.000 1.027 56 G HN 0.773 nan 8.290 nan 0.000 0.491 57 A N -0.144 122.716 122.820 0.066 0.000 2.565 57 A HA 0.469 4.788 4.320 -0.001 0.000 0.237 57 A C 1.326 178.951 177.584 0.068 0.000 1.053 57 A CA 1.812 53.882 52.037 0.056 0.000 0.755 57 A CB -0.266 18.753 19.000 0.032 0.000 0.980 57 A HN 2.603 nan 8.150 nan 0.000 0.506 58 N N 0.115 118.847 118.700 0.054 0.000 2.747 58 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 58 N C -0.015 175.513 175.510 0.030 0.000 1.107 58 N CA 1.434 54.495 53.050 0.018 0.000 0.707 58 N CB -1.867 36.608 38.487 -0.019 0.000 1.054 58 N HN 0.797 nan 8.380 nan 0.000 0.555 59 F N 0.490 120.420 119.950 -0.034 0.000 2.031 59 F HA -0.057 4.469 4.527 -0.001 0.000 0.295 59 F C 2.116 177.898 175.800 -0.031 0.000 1.133 59 F CA 1.731 59.708 58.000 -0.038 0.000 1.188 59 F CB -0.597 38.367 39.000 -0.061 0.000 0.974 59 F HN 0.171 nan 8.300 nan 0.000 0.473 60 I N 1.334 121.647 120.570 -0.428 0.000 2.151 60 I HA -0.280 3.889 4.170 -0.001 0.000 0.243 60 I C 2.434 178.351 176.117 -0.334 0.000 1.080 60 I CA 1.856 62.861 61.300 -0.492 0.000 1.339 60 I CB -1.221 36.731 38.000 -0.079 0.000 1.039 60 I HN 0.312 nan 8.210 nan 0.000 0.409 61 A N -0.715 121.973 122.820 -0.220 0.000 1.902 61 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 61 A C 2.394 179.825 177.584 -0.256 0.000 1.181 61 A CA 2.075 53.990 52.037 -0.203 0.000 0.623 61 A CB -1.211 17.688 19.000 -0.167 0.000 0.818 61 A HN 0.325 nan 8.150 nan 0.000 0.443 62 V N -0.495 119.264 119.914 -0.258 0.000 2.358 62 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 62 V C 2.456 178.377 176.094 -0.289 0.000 1.047 62 V CA 2.455 64.598 62.300 -0.262 0.000 1.035 62 V CB -0.993 30.726 31.823 -0.173 0.000 0.658 62 V HN 0.854 nan 8.190 nan 0.000 0.452 63 H N 0.901 119.677 119.070 -0.491 0.000 2.319 63 H HA -0.208 4.347 4.556 -0.001 0.000 0.297 63 H C 2.259 177.467 175.328 -0.201 0.000 1.097 63 H CA 2.509 58.272 56.048 -0.474 0.000 1.285 63 H CB -0.010 29.137 29.762 -1.025 0.000 1.368 63 H HN 0.550 nan 8.280 nan 0.000 0.495 64 E N -0.234 119.806 120.200 -0.267 0.000 2.072 64 E HA -0.160 4.189 4.350 -0.001 0.000 0.190 64 E C 2.423 178.809 176.600 -0.356 0.000 0.982 64 E CA 0.916 57.158 56.400 -0.264 0.000 0.803 64 E CB -0.139 29.463 29.700 -0.163 0.000 0.755 64 E HN 0.545 nan 8.360 nan 0.000 0.453 65 M N 1.095 120.447 119.600 -0.413 0.000 2.082 65 M HA -0.224 4.255 4.480 -0.001 0.000 0.258 65 M C 2.129 177.839 176.300 -0.984 0.000 1.069 65 M CA 1.591 56.523 55.300 -0.613 0.000 1.102 65 M CB -0.091 32.147 32.600 -0.604 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N 0.115 120.847 121.223 -0.819 0.000 2.042 66 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 66 L C 2.153 178.649 176.870 -0.624 0.000 1.076 66 L CA 1.940 56.325 54.840 -0.758 0.000 0.749 66 L CB -1.012 40.798 42.059 -0.415 0.000 0.893 66 L HN 0.422 nan 8.230 nan 0.000 0.432 67 D N -0.076 119.942 120.400 -0.637 0.000 2.149 67 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 67 D C 2.138 178.220 176.300 -0.363 0.000 0.990 67 D CA 1.377 55.012 54.000 -0.608 0.000 0.839 67 D CB -0.064 40.390 40.800 -0.577 0.000 0.948 67 D HN 0.242 nan 8.370 nan 0.000 0.460 68 G N -0.580 108.010 108.800 -0.349 0.000 2.418 68 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 68 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 68 G C 1.610 176.457 174.900 -0.089 0.000 1.158 68 G CA 0.466 45.450 45.100 -0.193 0.000 0.771 68 G HN 0.375 nan 8.290 nan 0.000 0.545 69 F N 0.496 120.193 119.950 -0.421 0.000 2.091 69 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 69 F C 3.004 178.693 175.800 -0.185 0.000 1.103 69 F CA 0.953 58.609 58.000 -0.573 0.000 1.228 69 F CB -0.135 38.510 39.000 -0.591 0.000 0.984 69 F HN 0.038 nan 8.300 nan 0.000 0.477 70 R N 0.978 121.485 120.500 0.012 0.000 2.096 70 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 70 R C 1.952 178.262 176.300 0.017 0.000 1.139 70 R CA 2.239 58.324 56.100 -0.026 0.000 0.952 70 R CB -1.050 29.146 30.300 -0.173 0.000 0.854 70 R HN 0.187 nan 8.270 nan 0.000 0.436 71 T N 0.865 115.418 114.554 -0.003 0.000 2.684 71 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 71 T C 1.845 176.592 174.700 0.078 0.000 1.036 71 T CA 1.727 63.838 62.100 0.019 0.000 1.148 71 T CB -0.353 68.514 68.868 -0.001 0.000 0.863 71 T HN 0.472 nan 8.240 nan 0.000 0.436 72 A N 1.200 124.115 122.820 0.158 0.000 1.877 72 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 72 A C 2.209 179.994 177.584 0.335 0.000 1.186 72 A CA 1.136 53.325 52.037 0.253 0.000 0.620 72 A CB -0.844 18.473 19.000 0.529 0.000 0.822 72 A HN 0.327 nan 8.150 nan 0.000 0.443 73 L N -0.046 121.398 121.223 0.368 0.000 2.013 73 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 73 L C 2.438 179.498 176.870 0.316 0.000 1.073 73 L CA 1.673 56.738 54.840 0.375 0.000 0.753 73 L CB -0.781 41.394 42.059 0.193 0.000 0.890 73 L HN 0.428 nan 8.230 nan 0.000 0.432 74 I N -0.741 119.931 120.570 0.171 0.000 2.226 74 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 74 I C 2.059 178.218 176.117 0.069 0.000 1.100 74 I CA 1.257 62.620 61.300 0.106 0.000 1.374 74 I CB -0.390 37.641 38.000 0.053 0.000 1.057 74 I HN 0.305 nan 8.210 nan 0.000 0.413 75 D N -0.173 120.242 120.400 0.025 0.000 2.117 75 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 75 D C 2.106 178.358 176.300 -0.080 0.000 0.987 75 D CA 1.313 55.276 54.000 -0.063 0.000 0.829 75 D CB -0.420 40.293 40.800 -0.144 0.000 0.961 75 D HN 0.423 nan 8.370 nan 0.000 0.460 76 H N 0.655 119.750 119.070 0.043 0.000 2.357 76 H HA -0.033 4.522 4.556 -0.001 0.000 0.301 76 H C 2.404 177.643 175.328 -0.149 0.000 1.082 76 H CA 0.461 56.488 56.048 -0.035 0.000 1.342 76 H CB -0.469 29.317 29.762 0.039 0.000 1.389 76 H HN 0.160 nan 8.280 nan 0.000 0.511 77 L N 1.007 122.256 121.223 0.044 0.000 1.989 77 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 77 L C 1.803 178.641 176.870 -0.053 0.000 1.071 77 L CA 1.898 56.703 54.840 -0.057 0.000 0.749 77 L CB -0.227 41.891 42.059 0.098 0.000 0.890 77 L HN 0.059 nan 8.230 nan 0.000 0.431 78 D N -0.428 119.963 120.400 -0.016 0.000 2.123 78 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 78 D C 2.150 178.426 176.300 -0.040 0.000 0.992 78 D CA 1.848 55.834 54.000 -0.023 0.000 0.833 78 D CB -0.331 40.459 40.800 -0.015 0.000 0.954 78 D HN 0.407 nan 8.370 nan 0.000 0.455 79 T N 0.658 115.184 114.554 -0.046 0.000 2.720 79 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 79 T C 2.114 176.776 174.700 -0.064 0.000 1.037 79 T CA 1.078 63.149 62.100 -0.048 0.000 1.144 79 T CB -0.161 68.686 68.868 -0.036 0.000 0.864 79 T HN 0.180 nan 8.240 nan 0.000 0.444 80 M N 0.897 120.438 119.600 -0.098 0.000 2.132 80 M HA -0.004 4.475 4.480 -0.001 0.000 0.263 80 M C 2.888 179.136 176.300 -0.087 0.000 1.065 80 M CA 1.480 56.707 55.300 -0.121 0.000 1.122 80 M CB -0.535 31.938 32.600 -0.211 0.000 1.365 80 M HN 0.298 nan 8.290 nan 0.000 0.411 81 A N 0.657 123.433 122.820 -0.074 0.000 1.883 81 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 81 A C 1.944 179.503 177.584 -0.041 0.000 1.186 81 A CA 1.892 53.900 52.037 -0.049 0.000 0.624 81 A CB -0.758 18.221 19.000 -0.034 0.000 0.822 81 A HN 0.548 nan 8.150 nan 0.000 0.444 82 E N -1.091 119.085 120.200 -0.040 0.000 2.110 82 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 82 E C 2.286 178.863 176.600 -0.038 0.000 0.988 82 E CA 1.207 57.587 56.400 -0.034 0.000 0.804 82 E CB -0.138 29.543 29.700 -0.032 0.000 0.745 82 E HN 0.445 nan 8.360 nan 0.000 0.458 83 R N 1.286 121.759 120.500 -0.045 0.000 2.081 83 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 83 R C 1.993 178.267 176.300 -0.044 0.000 1.131 83 R CA 1.671 57.744 56.100 -0.046 0.000 0.960 83 R CB -0.749 29.520 30.300 -0.052 0.000 0.856 83 R HN 0.155 nan 8.270 nan 0.000 0.436 84 A N -0.345 122.448 122.820 -0.045 0.000 1.883 84 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 84 A C 2.341 179.905 177.584 -0.034 0.000 1.186 84 A CA 1.876 53.889 52.037 -0.039 0.000 0.624 84 A CB -0.818 18.159 19.000 -0.038 0.000 0.822 84 A HN 0.179 nan 8.150 nan 0.000 0.444 85 V N -0.181 119.714 119.914 -0.032 0.000 2.407 85 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 85 V C 2.600 178.673 176.094 -0.035 0.000 1.055 85 V CA 2.230 64.512 62.300 -0.029 0.000 1.049 85 V CB -0.921 30.888 31.823 -0.023 0.000 0.662 85 V HN 0.641 nan 8.190 nan 0.000 0.455 86 Q N -0.398 119.378 119.800 -0.039 0.000 2.170 86 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 86 Q C 1.894 177.860 176.000 -0.057 0.000 0.976 86 Q CA 1.293 57.068 55.803 -0.047 0.000 0.858 86 Q CB -0.150 28.562 28.738 -0.044 0.000 0.907 86 Q HN 0.548 nan 8.270 nan 0.000 0.433 87 L N -0.892 120.300 121.223 -0.051 0.000 2.627 87 L HA 0.161 4.500 4.340 -0.001 0.000 0.232 87 L C 0.977 177.816 176.870 -0.052 0.000 1.150 87 L CA 0.359 55.167 54.840 -0.053 0.000 0.917 87 L CB -0.075 41.958 42.059 -0.044 0.000 1.104 87 L HN 0.431 nan 8.230 nan 0.000 0.445 88 G N -0.418 108.352 108.800 -0.050 0.000 2.175 88 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 88 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 88 G C 0.534 175.421 174.900 -0.022 0.000 0.982 88 G CA -0.137 44.939 45.100 -0.040 0.000 0.641 88 G HN 0.513 nan 8.290 nan 0.000 0.527 89 G N -1.339 107.447 108.800 -0.023 0.000 2.510 89 G HA2 0.641 4.600 3.960 -0.001 0.000 0.280 89 G HA3 0.641 4.600 3.960 -0.001 0.000 0.280 89 G C -0.441 174.452 174.900 -0.013 0.000 1.386 89 G CA 0.053 45.144 45.100 -0.016 0.000 1.047 89 G HN 0.984 nan 8.290 nan 0.000 0.527 90 V N 0.538 120.446 119.914 -0.010 0.000 2.443 90 V HA 0.584 4.703 4.120 -0.001 0.000 0.293 90 V C 0.515 176.604 176.094 -0.009 0.000 1.021 90 V CA -0.833 61.462 62.300 -0.007 0.000 0.848 90 V CB 0.966 32.788 31.823 -0.002 0.000 0.998 90 V HN 1.037 nan 8.190 nan 0.000 0.424 91 A N 6.494 129.308 122.820 -0.011 0.000 2.450 91 A HA 0.664 4.984 4.320 -0.001 0.000 0.255 91 A C -0.400 177.181 177.584 -0.005 0.000 1.096 91 A CA 0.015 52.045 52.037 -0.012 0.000 0.778 91 A CB 0.012 19.003 19.000 -0.015 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 2.966 124.187 121.223 -0.003 0.000 2.298 92 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 92 L C 0.980 177.855 176.870 0.008 0.000 1.013 92 L CA -0.071 54.771 54.840 0.004 0.000 0.824 92 L CB 1.875 43.937 42.059 0.005 0.000 1.221 92 L HN 0.874 nan 8.230 nan 0.000 0.418 93 G N 0.545 109.352 108.800 0.012 0.000 4.385 93 G HA2 0.073 4.032 3.960 -0.001 0.000 0.283 93 G HA3 0.073 4.032 3.960 -0.001 0.000 0.283 93 G C 0.309 175.222 174.900 0.022 0.000 1.020 93 G CA -0.002 45.109 45.100 0.018 0.000 0.790 93 G HN 0.514 nan 8.290 nan 0.000 0.420 94 T N -2.621 111.945 114.554 0.020 0.000 2.898 94 T HA 0.299 4.648 4.350 -0.001 0.000 0.301 94 T C 1.552 176.267 174.700 0.025 0.000 1.049 94 T CA 0.685 62.798 62.100 0.022 0.000 1.095 94 T CB 1.850 70.730 68.868 0.019 0.000 0.976 94 T HN -0.039 nan 8.240 nan 0.000 0.539 95 T N 1.136 115.707 114.554 0.028 0.000 2.699 95 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 95 T C 2.031 176.749 174.700 0.029 0.000 1.036 95 T CA 2.034 64.153 62.100 0.032 0.000 1.147 95 T CB -0.536 68.353 68.868 0.035 0.000 0.862 95 T HN 0.746 nan 8.240 nan 0.000 0.446 96 Q N 0.515 120.331 119.800 0.025 0.000 2.084 96 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 96 Q C 2.478 178.492 176.000 0.022 0.000 0.978 96 Q CA 1.374 57.191 55.803 0.023 0.000 0.844 96 Q CB -1.252 27.498 28.738 0.020 0.000 0.898 96 Q HN 0.516 nan 8.270 nan 0.000 0.426 97 V N 1.819 121.746 119.914 0.021 0.000 2.343 97 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 97 V C 2.535 178.643 176.094 0.023 0.000 1.051 97 V CA 1.272 63.583 62.300 0.020 0.000 1.036 97 V CB -0.526 31.308 31.823 0.017 0.000 0.654 97 V HN 0.230 nan 8.190 nan 0.000 0.451 98 I N 0.867 121.452 120.570 0.026 0.000 2.127 98 I HA -0.266 3.903 4.170 -0.001 0.000 0.241 98 I C 2.496 178.631 176.117 0.030 0.000 1.075 98 I CA 1.938 63.255 61.300 0.030 0.000 1.334 98 I CB -1.683 36.337 38.000 0.033 0.000 1.040 98 I HN 0.486 nan 8.210 nan 0.000 0.405 99 N N 1.136 119.855 118.700 0.031 0.000 2.104 99 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 99 N C 1.940 177.467 175.510 0.028 0.000 1.024 99 N CA 2.291 55.361 53.050 0.032 0.000 0.853 99 N CB 0.125 38.632 38.487 0.033 0.000 1.008 99 N HN 0.466 nan 8.380 nan 0.000 0.424 100 S N -0.749 114.966 115.700 0.025 0.000 2.446 100 S HA 0.102 4.571 4.470 -0.001 0.000 0.225 100 S C 1.506 176.118 174.600 0.020 0.000 1.016 100 S CA 0.373 58.586 58.200 0.021 0.000 0.943 100 S CB 0.131 63.342 63.200 0.019 0.000 0.786 100 S HN 0.267 nan 8.310 nan 0.000 0.508 101 K N 0.919 121.331 120.400 0.021 0.000 2.374 101 K HA 0.170 4.489 4.320 -0.001 0.000 0.202 101 K C 0.391 177.005 176.600 0.022 0.000 1.040 101 K CA 0.056 56.355 56.287 0.020 0.000 1.085 101 K CB 0.655 33.166 32.500 0.018 0.000 0.873 101 K HN 0.357 nan 8.250 nan 0.000 0.539 102 T N 3.308 117.877 114.554 0.026 0.000 2.902 102 T HA 0.072 4.421 4.350 -0.001 0.000 0.301 102 T C -1.565 173.150 174.700 0.024 0.000 1.012 102 T CA -1.141 60.975 62.100 0.027 0.000 1.151 102 T CB 0.807 69.693 68.868 0.029 0.000 0.946 102 T HN 0.041 nan 8.240 nan 0.000 0.542 103 P HA 0.217 nan 4.420 nan 0.000 0.255 103 P C -0.145 177.167 177.300 0.020 0.000 1.248 103 P CA 0.046 63.157 63.100 0.019 0.000 0.807 103 P CB 0.212 31.921 31.700 0.016 0.000 1.150 104 L N 0.740 121.978 121.223 0.024 0.000 2.275 104 L HA 0.337 4.677 4.340 -0.001 0.000 0.288 104 L C 0.886 177.787 176.870 0.051 0.000 1.046 104 L CA -0.940 53.921 54.840 0.035 0.000 0.805 104 L CB 1.221 43.298 42.059 0.031 0.000 1.193 104 L HN -0.131 nan 8.230 nan 0.000 0.426 105 K N 2.479 122.912 120.400 0.055 0.000 2.484 105 K HA 0.010 4.329 4.320 -0.001 0.000 0.280 105 K C 0.374 177.021 176.600 0.078 0.000 1.013 105 K CA -0.082 56.236 56.287 0.052 0.000 1.029 105 K CB 0.708 33.229 32.500 0.036 0.000 0.902 105 K HN 0.585 nan 8.250 nan 0.000 0.481 106 S N 3.696 119.437 115.700 0.068 0.000 2.642 106 S HA -0.165 4.304 4.470 -0.001 0.000 0.308 106 S C -0.634 174.035 174.600 0.116 0.000 1.255 106 S CA -0.148 58.108 58.200 0.093 0.000 1.057 106 S CB -0.018 63.221 63.200 0.064 0.000 0.785 106 S HN 0.467 nan 8.310 nan 0.000 0.500 107 Y N 7.111 127.438 120.300 0.045 0.000 2.377 107 Y HA 0.357 4.906 4.550 -0.001 0.000 0.330 107 Y C -1.651 174.278 175.900 0.049 0.000 1.108 107 Y CA -1.968 56.165 58.100 0.055 0.000 1.308 107 Y CB 0.624 39.131 38.460 0.078 0.000 1.216 107 Y HN 0.544 nan 8.280 nan 0.000 0.518 108 P HA -0.010 nan 4.420 nan 0.000 0.263 108 P C -0.255 177.023 177.300 -0.037 0.000 1.195 108 P CA 0.471 63.433 63.100 -0.230 0.000 0.762 108 P CB 0.772 32.246 31.700 -0.376 0.000 0.799 109 L N 2.278 123.521 121.223 0.034 0.000 2.685 109 L HA 0.126 4.465 4.340 -0.001 0.000 0.233 109 L C 1.142 178.016 176.870 0.008 0.000 1.173 109 L CA 0.270 55.165 54.840 0.091 0.000 0.961 109 L CB -0.391 41.729 42.059 0.103 0.000 1.217 109 L HN 0.406 nan 8.230 nan 0.000 0.478 110 D N 0.342 120.695 120.400 -0.078 0.000 2.527 110 D HA 0.089 4.728 4.640 -0.001 0.000 0.224 110 D C 0.547 176.697 176.300 -0.250 0.000 1.217 110 D CA -0.191 53.739 54.000 -0.117 0.000 0.819 110 D CB 0.229 41.004 40.800 -0.042 0.000 1.061 110 D HN 0.366 nan 8.370 nan 0.000 0.515 111 I N -2.289 118.072 120.570 -0.348 0.000 2.783 111 I HA 0.429 4.598 4.170 -0.001 0.000 0.312 111 I C 0.348 176.138 176.117 -0.545 0.000 0.988 111 I CA -0.628 60.436 61.300 -0.393 0.000 1.182 111 I CB 1.456 39.178 38.000 -0.464 0.000 1.368 111 I HN -0.227 nan 8.210 nan 0.000 0.511 112 H N 1.186 120.256 119.070 -0.000 0.000 3.051 112 H HA 0.146 4.701 4.556 -0.001 0.000 0.218 112 H C 0.028 175.487 175.328 0.217 0.000 0.898 112 H CA -0.232 55.933 56.048 0.196 0.000 0.989 112 H CB 0.015 29.845 29.762 0.114 0.000 1.343 112 H HN 0.699 nan 8.280 nan 0.000 0.499 113 N N 1.746 120.568 118.700 0.204 0.000 2.356 113 N HA -0.068 4.672 4.740 -0.001 0.000 0.252 113 N C 1.450 177.092 175.510 0.221 0.000 1.241 113 N CA 0.222 53.369 53.050 0.161 0.000 0.861 113 N CB 1.092 39.626 38.487 0.078 0.000 1.075 113 N HN -0.146 nan 8.380 nan 0.000 0.461 114 V N 2.378 122.419 119.914 0.212 0.000 2.287 114 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 114 V C 2.188 178.379 176.094 0.163 0.000 1.053 114 V CA 1.630 64.060 62.300 0.216 0.000 1.027 114 V CB -0.627 31.290 31.823 0.156 0.000 0.646 114 V HN 0.736 nan 8.190 nan 0.000 0.447 115 Q N -0.441 119.420 119.800 0.102 0.000 2.170 115 Q HA -0.198 4.141 4.340 -0.001 0.000 0.203 115 Q C 2.035 178.071 176.000 0.060 0.000 0.976 115 Q CA 1.528 57.372 55.803 0.068 0.000 0.858 115 Q CB -0.524 28.240 28.738 0.043 0.000 0.907 115 Q HN 0.654 nan 8.270 nan 0.000 0.433 116 D N -0.172 120.249 120.400 0.036 0.000 2.084 116 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 116 D C 1.888 178.176 176.300 -0.021 0.000 0.990 116 D CA 1.008 54.985 54.000 -0.039 0.000 0.826 116 D CB -0.293 40.431 40.800 -0.127 0.000 0.971 116 D HN 0.351 nan 8.370 nan 0.000 0.453 117 H N -0.048 119.080 119.070 0.095 0.000 2.352 117 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 117 H C 2.181 177.600 175.328 0.152 0.000 1.097 117 H CA 0.584 56.739 56.048 0.179 0.000 1.311 117 H CB -0.254 29.624 29.762 0.194 0.000 1.377 117 H HN 0.079 nan 8.280 nan 0.000 0.504 118 L N 1.355 122.706 121.223 0.214 0.000 2.042 118 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 118 L C 2.303 179.237 176.870 0.107 0.000 1.076 118 L CA 1.668 56.580 54.840 0.121 0.000 0.749 118 L CB -0.541 41.561 42.059 0.072 0.000 0.893 118 L HN 0.130 nan 8.230 nan 0.000 0.432 119 K N -1.123 119.330 120.400 0.089 0.000 2.057 119 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 119 K C 1.952 178.606 176.600 0.090 0.000 1.050 119 K CA 0.936 57.264 56.287 0.069 0.000 0.935 119 K CB -0.067 32.454 32.500 0.036 0.000 0.715 119 K HN 0.198 nan 8.250 nan 0.000 0.439 120 E N 1.080 121.340 120.200 0.100 0.000 2.077 120 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 120 E C 2.101 178.871 176.600 0.284 0.000 0.989 120 E CA 1.045 57.519 56.400 0.123 0.000 0.800 120 E CB -0.180 29.518 29.700 -0.003 0.000 0.746 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.378 121.800 121.223 0.331 0.000 2.056 121 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 121 L C 2.566 179.597 176.870 0.268 0.000 1.078 121 L CA 1.060 56.094 54.840 0.323 0.000 0.749 121 L CB -0.566 41.602 42.059 0.181 0.000 0.901 121 L HN 0.057 nan 8.230 nan 0.000 0.433 122 A N 0.114 123.028 122.820 0.156 0.000 1.917 122 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 122 A C 1.917 179.600 177.584 0.165 0.000 1.182 122 A CA 2.237 54.354 52.037 0.133 0.000 0.633 122 A CB -0.600 18.456 19.000 0.094 0.000 0.819 122 A HN 0.377 nan 8.150 nan 0.000 0.448 123 D N -0.551 119.937 120.400 0.147 0.000 2.084 123 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 123 D C 2.234 178.613 176.300 0.131 0.000 0.990 123 D CA 1.168 55.239 54.000 0.118 0.000 0.826 123 D CB -0.328 40.526 40.800 0.090 0.000 0.971 123 D HN 0.281 nan 8.370 nan 0.000 0.453 124 R N 0.035 120.641 120.500 0.176 0.000 2.081 124 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 124 R C 2.403 178.750 176.300 0.079 0.000 1.131 124 R CA 0.758 56.936 56.100 0.129 0.000 0.960 124 R CB -1.239 29.159 30.300 0.163 0.000 0.856 124 R HN 0.368 nan 8.270 nan 0.000 0.436 125 Y N 1.276 121.585 120.300 0.016 0.000 2.181 125 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 125 Y C 2.590 178.471 175.900 -0.032 0.000 1.146 125 Y CA 1.323 59.408 58.100 -0.024 0.000 1.164 125 Y CB -0.631 37.837 38.460 0.013 0.000 0.982 125 Y HN 0.131 nan 8.280 nan 0.000 0.515 126 A N 0.079 122.991 122.820 0.154 0.000 1.902 126 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 126 A C 2.283 179.885 177.584 0.030 0.000 1.181 126 A CA 1.830 53.916 52.037 0.082 0.000 0.623 126 A CB -1.056 17.993 19.000 0.082 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.443 127 I N -0.436 120.148 120.570 0.022 0.000 2.127 127 I HA -0.242 3.927 4.170 -0.001 0.000 0.241 127 I C 2.381 178.479 176.117 -0.032 0.000 1.075 127 I CA 1.473 62.772 61.300 -0.001 0.000 1.334 127 I CB -0.390 37.613 38.000 0.004 0.000 1.040 127 I HN 0.174 nan 8.210 nan 0.000 0.405 128 V N 0.975 120.836 119.914 -0.088 0.000 2.343 128 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 128 V C 2.691 178.714 176.094 -0.118 0.000 1.051 128 V CA 1.915 64.125 62.300 -0.149 0.000 1.036 128 V CB -1.136 30.468 31.823 -0.364 0.000 0.654 128 V HN 0.493 nan 8.190 nan 0.000 0.451 129 A N 0.787 123.540 122.820 -0.111 0.000 1.865 129 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 129 A C 2.094 179.654 177.584 -0.041 0.000 1.191 129 A CA 2.223 54.214 52.037 -0.077 0.000 0.623 129 A CB -0.775 18.204 19.000 -0.034 0.000 0.826 129 A HN 0.589 nan 8.150 nan 0.000 0.444 130 N N 0.135 118.822 118.700 -0.021 0.000 2.166 130 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 130 N C 1.494 176.998 175.510 -0.010 0.000 1.019 130 N CA 1.539 54.581 53.050 -0.013 0.000 0.856 130 N CB -0.471 38.015 38.487 -0.002 0.000 0.993 130 N HN 0.610 nan 8.380 nan 0.000 0.426 131 D N 0.906 121.302 120.400 -0.007 0.000 2.077 131 D HA -0.091 4.548 4.640 -0.001 0.000 0.196 131 D C 1.937 178.244 176.300 0.011 0.000 0.986 131 D CA 0.573 54.575 54.000 0.004 0.000 0.829 131 D CB -0.377 40.430 40.800 0.011 0.000 0.983 131 D HN -0.024 nan 8.370 nan 0.000 0.453 132 V N 0.728 120.660 119.914 0.029 0.000 2.490 132 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 132 V C 2.656 178.748 176.094 -0.002 0.000 1.061 132 V CA 2.211 64.536 62.300 0.042 0.000 1.064 132 V CB -0.472 31.430 31.823 0.132 0.000 0.670 132 V HN 0.183 nan 8.190 nan 0.000 0.461 133 R N -0.320 120.170 120.500 -0.017 0.000 2.096 133 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 133 R C 2.306 178.590 176.300 -0.026 0.000 1.127 133 R CA 1.898 57.979 56.100 -0.032 0.000 0.968 133 R CB -0.140 30.137 30.300 -0.038 0.000 0.861 133 R HN 0.490 nan 8.270 nan 0.000 0.440 134 K N -0.500 119.889 120.400 -0.018 0.000 2.167 134 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 134 K C 1.918 178.508 176.600 -0.017 0.000 1.052 134 K CA 0.902 57.180 56.287 -0.016 0.000 0.956 134 K CB 0.076 32.569 32.500 -0.011 0.000 0.735 134 K HN 0.174 nan 8.250 nan 0.000 0.451 135 A N 1.433 124.245 122.820 -0.015 0.000 2.024 135 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 135 A C 2.003 179.571 177.584 -0.027 0.000 1.164 135 A CA 1.189 53.215 52.037 -0.018 0.000 0.643 135 A CB -0.695 18.295 19.000 -0.017 0.000 0.806 135 A HN 0.185 nan 8.150 nan 0.000 0.451 136 I N -0.395 120.157 120.570 -0.030 0.000 2.127 136 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 136 I C 2.688 178.787 176.117 -0.029 0.000 1.075 136 I CA 1.467 62.746 61.300 -0.034 0.000 1.334 136 I CB -0.751 37.226 38.000 -0.038 0.000 1.040 136 I HN 0.399 nan 8.210 nan 0.000 0.405 137 G N -0.288 108.496 108.800 -0.026 0.000 2.443 137 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 137 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 137 G C 1.533 176.421 174.900 -0.020 0.000 1.131 137 G CA 0.430 45.517 45.100 -0.022 0.000 0.775 137 G HN 0.469 nan 8.290 nan 0.000 0.547 138 E N 0.342 120.530 120.200 -0.020 0.000 2.358 138 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 138 E C 1.260 177.848 176.600 -0.020 0.000 1.010 138 E CA -0.033 56.357 56.400 -0.018 0.000 0.856 138 E CB -0.021 29.670 29.700 -0.016 0.000 0.795 138 E HN 0.313 nan 8.360 nan 0.000 0.504 139 A N 1.262 124.068 122.820 -0.024 0.000 2.354 139 A HA 0.132 4.451 4.320 -0.001 0.000 0.281 139 A C 0.586 178.155 177.584 -0.024 0.000 1.174 139 A CA -0.343 51.678 52.037 -0.027 0.000 0.828 139 A CB 0.523 19.503 19.000 -0.033 0.000 1.099 139 A HN 0.159 nan 8.150 nan 0.000 0.516 140 K N 1.648 122.034 120.400 -0.023 0.000 2.021 140 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 140 K C 0.208 176.795 176.600 -0.022 0.000 1.047 140 K CA 0.940 57.215 56.287 -0.020 0.000 0.943 140 K CB -0.118 32.371 32.500 -0.018 0.000 0.725 140 K HN 0.783 nan 8.250 nan 0.000 0.439 141 D N 1.916 122.301 120.400 -0.025 0.000 2.412 141 D HA -0.059 4.581 4.640 -0.001 0.000 0.257 141 D C 0.449 176.732 176.300 -0.027 0.000 1.217 141 D CA 0.192 54.176 54.000 -0.026 0.000 0.897 141 D CB 0.515 41.297 40.800 -0.030 0.000 1.132 141 D HN 0.046 nan 8.370 nan 0.000 0.493 142 D N 3.426 123.811 120.400 -0.025 0.000 2.126 142 D HA -0.200 4.439 4.640 -0.001 0.000 0.190 142 D C 1.067 177.351 176.300 -0.027 0.000 1.001 142 D CA 1.195 55.181 54.000 -0.024 0.000 0.841 142 D CB 0.083 40.870 40.800 -0.022 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.104 120.487 120.400 -0.027 0.000 2.116 143 D HA -0.114 4.525 4.640 -0.001 0.000 0.193 143 D C 2.081 178.360 176.300 -0.034 0.000 0.998 143 D CA 1.235 55.218 54.000 -0.029 0.000 0.836 143 D CB -0.634 40.148 40.800 -0.029 0.000 0.951 143 D HN 0.174 nan 8.370 nan 0.000 0.449 144 T N 0.496 115.028 114.554 -0.037 0.000 2.788 144 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 144 T C 1.979 176.651 174.700 -0.047 0.000 1.044 144 T CA 1.386 63.459 62.100 -0.045 0.000 1.139 144 T CB -0.264 68.577 68.868 -0.045 0.000 0.867 144 T HN 0.213 nan 8.240 nan 0.000 0.454 145 A N 1.449 124.246 122.820 -0.039 0.000 1.933 145 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 145 A C 2.086 179.646 177.584 -0.040 0.000 1.175 145 A CA 2.009 54.022 52.037 -0.039 0.000 0.628 145 A CB -0.750 18.230 19.000 -0.033 0.000 0.814 145 A HN 0.491 nan 8.150 nan 0.000 0.444 146 D N -0.087 120.293 120.400 -0.034 0.000 2.084 146 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 146 D C 1.759 178.042 176.300 -0.030 0.000 0.990 146 D CA 1.459 55.441 54.000 -0.029 0.000 0.826 146 D CB -0.228 40.558 40.800 -0.023 0.000 0.971 146 D HN 0.456 nan 8.370 nan 0.000 0.453 147 I N 0.143 120.693 120.570 -0.033 0.000 2.151 147 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 147 I C 2.335 178.418 176.117 -0.057 0.000 1.080 147 I CA 0.867 62.148 61.300 -0.031 0.000 1.339 147 I CB -0.274 37.697 38.000 -0.048 0.000 1.039 147 I HN 0.155 nan 8.210 nan 0.000 0.409 148 L N -0.247 120.929 121.223 -0.078 0.000 2.141 148 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 148 L C 2.576 179.391 176.870 -0.091 0.000 1.094 148 L CA 1.286 56.067 54.840 -0.099 0.000 0.763 148 L CB -0.903 41.108 42.059 -0.080 0.000 0.908 148 L HN 0.260 nan 8.230 nan 0.000 0.437 149 T N 0.027 114.539 114.554 -0.069 0.000 2.737 149 T HA -0.137 4.212 4.350 -0.001 0.000 0.265 149 T C 2.078 176.728 174.700 -0.083 0.000 1.038 149 T CA 1.301 63.359 62.100 -0.069 0.000 1.144 149 T CB -0.203 68.635 68.868 -0.050 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.434 150 A N 1.529 124.315 122.820 -0.056 0.000 1.902 150 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 150 A C 2.642 180.127 177.584 -0.164 0.000 1.181 150 A CA 1.892 53.917 52.037 -0.019 0.000 0.623 150 A CB -1.128 17.926 19.000 0.090 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -0.860 121.754 122.820 -0.344 0.000 1.898 151 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 151 A C 2.487 179.830 177.584 -0.403 0.000 1.181 151 A CA 2.156 53.720 52.037 -0.789 0.000 0.620 151 A CB -1.006 17.717 19.000 -0.463 0.000 0.819 151 A HN 0.598 nan 8.150 nan 0.000 0.442 152 S N -0.617 114.955 115.700 -0.214 0.000 2.359 152 S HA -0.252 4.217 4.470 -0.001 0.000 0.224 152 S C 2.194 176.664 174.600 -0.217 0.000 1.035 152 S CA 1.843 59.946 58.200 -0.162 0.000 1.018 152 S CB -0.373 62.763 63.200 -0.105 0.000 0.876 152 S HN 0.563 nan 8.310 nan 0.000 0.448 153 R N 0.697 121.077 120.500 -0.200 0.000 2.119 153 R HA -0.124 4.216 4.340 -0.001 0.000 0.246 153 R C 1.823 177.943 176.300 -0.299 0.000 1.146 153 R CA 2.211 58.196 56.100 -0.193 0.000 0.962 153 R CB -0.419 29.803 30.300 -0.131 0.000 0.863 153 R HN 0.415 nan 8.270 nan 0.000 0.442 154 D N -0.486 119.663 120.400 -0.419 0.000 2.123 154 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 154 D C 1.816 177.378 176.300 -1.229 0.000 0.976 154 D CA 0.891 54.418 54.000 -0.788 0.000 0.831 154 D CB -0.057 40.360 40.800 -0.638 0.000 0.974 154 D HN 0.151 nan 8.370 nan 0.000 0.469 155 L N 0.820 121.591 121.223 -0.755 0.000 2.083 155 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 155 L C 1.743 178.440 176.870 -0.288 0.000 1.083 155 L CA 1.241 55.779 54.840 -0.504 0.000 0.752 155 L CB -0.147 41.727 42.059 -0.309 0.000 0.899 155 L HN -0.100 nan 8.230 nan 0.000 0.433 156 D N -0.699 119.552 120.400 -0.249 0.000 2.178 156 D HA -0.187 4.452 4.640 -0.001 0.000 0.202 156 D C 2.129 178.390 176.300 -0.064 0.000 0.974 156 D CA 0.867 54.796 54.000 -0.118 0.000 0.841 156 D CB 0.019 40.749 40.800 -0.117 0.000 0.953 156 D HN 0.248 nan 8.370 nan 0.000 0.478 157 K N -0.257 120.026 120.400 -0.193 0.000 2.062 157 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 157 K C 1.789 178.366 176.600 -0.038 0.000 1.051 157 K CA 0.783 57.028 56.287 -0.071 0.000 0.941 157 K CB -0.069 32.288 32.500 -0.239 0.000 0.719 157 K HN -0.052 nan 8.250 nan 0.000 0.440 158 F N 1.465 121.189 119.950 -0.376 0.000 2.134 158 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 158 F C 2.207 177.859 175.800 -0.247 0.000 1.097 158 F CA 0.475 58.077 58.000 -0.663 0.000 1.264 158 F CB -1.290 37.062 39.000 -1.080 0.000 1.001 158 F HN 0.074 nan 8.300 nan 0.000 0.479 159 L N -0.191 121.100 121.223 0.113 0.000 2.013 159 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 159 L C 2.303 179.300 176.870 0.211 0.000 1.073 159 L CA 1.884 56.807 54.840 0.138 0.000 0.753 159 L CB -1.316 40.831 42.059 0.147 0.000 0.890 159 L HN 0.328 nan 8.230 nan 0.000 0.432 160 W N -0.356 120.986 121.300 0.069 0.000 2.335 160 W HA -0.278 4.382 4.660 -0.001 0.000 0.311 160 W C 2.231 178.925 176.519 0.293 0.000 1.213 160 W CA 1.674 59.099 57.345 0.134 0.000 1.274 160 W CB -0.813 28.703 29.460 0.093 0.000 1.148 160 W HN 0.189 nan 8.180 nan 0.000 0.498 161 F N 0.548 120.394 119.950 -0.174 0.000 2.134 161 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 161 F C 2.379 178.093 175.800 -0.142 0.000 1.097 161 F CA 1.384 59.201 58.000 -0.305 0.000 1.264 161 F CB -1.296 37.728 39.000 0.041 0.000 1.001 161 F HN -0.105 nan 8.300 nan 0.000 0.479 162 I N -0.313 120.358 120.570 0.168 0.000 2.133 162 I HA -0.284 3.885 4.170 -0.001 0.000 0.238 162 I C 2.306 178.436 176.117 0.021 0.000 1.074 162 I CA 1.422 62.752 61.300 0.050 0.000 1.342 162 I CB -0.580 37.403 38.000 -0.027 0.000 1.053 162 I HN 0.106 nan 8.210 nan 0.000 0.404 163 E N 0.664 120.900 120.200 0.059 0.000 2.097 163 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 163 E C 2.204 178.827 176.600 0.037 0.000 1.000 163 E CA 1.690 58.132 56.400 0.069 0.000 0.804 163 E CB -0.126 29.651 29.700 0.129 0.000 0.740 163 E HN 0.361 nan 8.360 nan 0.000 0.454 164 S N 0.869 116.563 115.700 -0.010 0.000 2.500 164 S HA -0.061 4.408 4.470 -0.001 0.000 0.239 164 S C 1.308 175.854 174.600 -0.089 0.000 0.989 164 S CA 0.496 58.658 58.200 -0.063 0.000 0.951 164 S CB -0.082 62.975 63.200 -0.237 0.000 0.759 164 S HN 0.255 nan 8.310 nan 0.000 0.523 165 N N 0.633 119.281 118.700 -0.086 0.000 2.299 165 N HA 0.219 4.958 4.740 -0.001 0.000 0.187 165 N C 0.015 175.505 175.510 -0.033 0.000 1.099 165 N CA 0.139 53.139 53.050 -0.083 0.000 0.867 165 N CB 0.327 38.749 38.487 -0.107 0.000 0.974 165 N HN 0.391 nan 8.380 nan 0.000 0.477 166 I N 2.110 122.676 120.570 -0.008 0.000 2.471 166 I HA 0.009 4.178 4.170 -0.001 0.000 0.286 166 I C 0.921 177.045 176.117 0.011 0.000 1.079 166 I CA -0.055 61.252 61.300 0.012 0.000 1.398 166 I CB 0.682 38.698 38.000 0.027 0.000 1.403 166 I HN -0.082 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.207 120.200 0.011 0.000 2.725 167 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 167 E CA 0.000 56.407 56.400 0.011 0.000 0.976 167 E CB 0.000 29.706 29.700 0.010 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440