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 2j3w_1_B DATA FIRST_RESID 21 DATA SEQUENCE KTEVSVSAFA LLFSEMVQYC QSRVYSVSEL QARLADMGQG VGASLLDVLV DATA SEQUENCE MREKNGKRET KVLNILLFIK VNVWKALFGK EADKLEQAND DDKTYYIIEK DATA SEQUENCE EPLINAYISV PKENSTLNCA AFTGGIVEAI LTHSGFPAKV TVHWHKGTTL DATA SEQUENCE MIKFDESVIA RDKALDGR 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.600 176.600 0.001 0.000 0.988 21 K CA 0.000 56.287 56.287 0.000 0.000 0.838 21 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 22 T N 1.854 116.409 114.554 0.002 0.000 2.922 22 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 22 T C -0.264 174.438 174.700 0.003 0.000 1.005 22 T CA -0.438 61.664 62.100 0.003 0.000 1.061 22 T CB 0.892 69.763 68.868 0.005 0.000 1.007 22 T HN 0.534 nan 8.240 nan 0.000 0.502 23 E N 1.554 121.757 120.200 0.005 0.000 2.113 23 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 23 E C -0.741 175.867 176.600 0.013 0.000 0.924 23 E CA -0.463 55.941 56.400 0.007 0.000 0.764 23 E CB 1.636 31.339 29.700 0.005 0.000 1.104 23 E HN 0.239 nan 8.360 nan 0.000 0.406 24 V N 2.261 122.186 119.914 0.018 0.000 2.785 24 V HA 0.084 4.204 4.120 -0.000 0.000 0.300 24 V C 0.537 176.655 176.094 0.041 0.000 1.062 24 V CA -0.294 62.024 62.300 0.030 0.000 1.029 24 V CB 1.839 33.684 31.823 0.037 0.000 1.024 24 V HN 0.623 nan 8.190 nan 0.000 0.477 25 S N 2.228 117.956 115.700 0.047 0.000 2.549 25 S HA 0.092 4.562 4.470 -0.000 0.000 0.279 25 S C 1.089 175.745 174.600 0.094 0.000 1.321 25 S CA -0.521 57.714 58.200 0.058 0.000 1.054 25 S CB 1.160 64.390 63.200 0.050 0.000 0.899 25 S HN 0.471 nan 8.310 nan 0.000 0.497 26 V N 5.285 125.265 119.914 0.111 0.000 2.453 26 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 26 V C 2.480 178.710 176.094 0.227 0.000 1.068 26 V CA 2.327 64.745 62.300 0.197 0.000 1.070 26 V CB -0.934 30.995 31.823 0.176 0.000 0.664 26 V HN 0.921 nan 8.190 nan 0.000 0.461 27 S N -0.112 115.674 115.700 0.144 0.000 2.419 27 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 27 S C 2.201 176.850 174.600 0.082 0.000 1.016 27 S CA 1.141 59.409 58.200 0.113 0.000 0.974 27 S CB -0.357 62.887 63.200 0.073 0.000 0.786 27 S HN 0.683 nan 8.310 nan 0.000 0.492 28 A N 1.333 124.204 122.820 0.085 0.000 1.851 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 28 A C 1.872 179.482 177.584 0.043 0.000 1.195 28 A CA 1.608 53.678 52.037 0.056 0.000 0.622 28 A CB -1.003 18.035 19.000 0.063 0.000 0.831 28 A HN 0.509 nan 8.150 nan 0.000 0.444 29 F N 0.975 120.885 119.950 -0.067 0.000 2.095 29 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 29 F C 2.548 178.232 175.800 -0.194 0.000 1.104 29 F CA 1.244 59.141 58.000 -0.172 0.000 1.232 29 F CB -0.585 38.228 39.000 -0.311 0.000 0.987 29 F HN 0.274 nan 8.300 nan 0.000 0.475 30 A N 0.936 123.688 122.820 -0.114 0.000 1.859 30 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 30 A C 2.301 179.805 177.584 -0.134 0.000 1.198 30 A CA 2.287 54.257 52.037 -0.112 0.000 0.629 30 A CB -1.399 17.664 19.000 0.106 0.000 0.830 30 A HN 0.503 nan 8.150 nan 0.000 0.446 31 L N -0.810 120.363 121.223 -0.083 0.000 2.042 31 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 31 L C 2.653 179.435 176.870 -0.147 0.000 1.076 31 L CA 1.200 55.990 54.840 -0.084 0.000 0.749 31 L CB -0.507 41.524 42.059 -0.047 0.000 0.893 31 L HN 0.471 nan 8.230 nan 0.000 0.432 32 L N -0.933 120.173 121.223 -0.196 0.000 1.994 32 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 32 L C 2.624 179.296 176.870 -0.330 0.000 1.071 32 L CA 1.852 56.550 54.840 -0.236 0.000 0.745 32 L CB -0.379 41.544 42.059 -0.227 0.000 0.892 32 L HN 0.209 nan 8.230 nan 0.000 0.431 33 F N 0.283 119.820 119.950 -0.687 0.000 2.126 33 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 33 F C 2.941 178.490 175.800 -0.418 0.000 1.096 33 F CA 1.857 59.414 58.000 -0.738 0.000 1.255 33 F CB -0.422 37.885 39.000 -1.155 0.000 0.997 33 F HN 0.101 nan 8.300 nan 0.000 0.479 34 S N -0.339 115.191 115.700 -0.284 0.000 2.368 34 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 34 S C 2.112 176.562 174.600 -0.250 0.000 1.030 34 S CA 1.457 59.520 58.200 -0.228 0.000 0.999 34 S CB -0.426 62.719 63.200 -0.092 0.000 0.844 34 S HN 0.416 nan 8.310 nan 0.000 0.459 35 E N 0.889 120.955 120.200 -0.223 0.000 2.106 35 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 35 E C 2.035 178.528 176.600 -0.178 0.000 0.984 35 E CA 0.953 57.253 56.400 -0.166 0.000 0.806 35 E CB -0.366 29.250 29.700 -0.139 0.000 0.750 35 E HN 0.617 nan 8.360 nan 0.000 0.458 36 M N -0.316 119.108 119.600 -0.292 0.000 2.159 36 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 36 M C 2.320 178.455 176.300 -0.275 0.000 1.063 36 M CA 0.933 56.068 55.300 -0.274 0.000 1.110 36 M CB -0.190 32.163 32.600 -0.411 0.000 1.374 36 M HN -0.061 nan 8.290 nan 0.000 0.411 37 V N 0.375 120.003 119.914 -0.477 0.000 2.261 37 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 37 V C 2.304 178.280 176.094 -0.197 0.000 1.047 37 V CA 1.842 63.910 62.300 -0.388 0.000 1.015 37 V CB -0.772 30.775 31.823 -0.460 0.000 0.642 37 V HN 0.513 nan 8.190 nan 0.000 0.446 38 Q N -1.254 118.452 119.800 -0.157 0.000 2.096 38 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 38 Q C 2.195 178.153 176.000 -0.069 0.000 0.982 38 Q CA 2.471 58.217 55.803 -0.094 0.000 0.850 38 Q CB -0.386 28.310 28.738 -0.070 0.000 0.901 38 Q HN 0.795 nan 8.270 nan 0.000 0.422 39 Y N 0.595 120.810 120.300 -0.142 0.000 2.097 39 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 39 Y C 2.340 178.180 175.900 -0.100 0.000 1.152 39 Y CA 1.449 59.481 58.100 -0.113 0.000 1.136 39 Y CB -0.676 37.716 38.460 -0.115 0.000 0.975 39 Y HN 0.129 nan 8.280 nan 0.000 0.498 40 C N 0.564 119.737 119.300 -0.212 0.000 2.413 40 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 40 C C 2.716 177.559 174.990 -0.246 0.000 1.265 40 C CA 1.552 60.417 59.018 -0.256 0.000 1.752 40 C CB -1.335 26.352 27.740 -0.089 0.000 1.998 40 C HN 0.672 nan 8.230 nan 0.000 0.489 41 Q N 0.939 120.623 119.800 -0.193 0.000 2.124 41 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 41 Q C 2.189 178.069 176.000 -0.199 0.000 0.977 41 Q CA 1.908 57.615 55.803 -0.159 0.000 0.850 41 Q CB -0.073 28.593 28.738 -0.119 0.000 0.901 41 Q HN 0.813 nan 8.270 nan 0.000 0.429 42 S N -0.922 114.631 115.700 -0.245 0.000 2.607 42 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 42 S C 1.210 175.633 174.600 -0.294 0.000 0.969 42 S CA 0.080 58.133 58.200 -0.246 0.000 0.927 42 S CB 0.161 63.236 63.200 -0.208 0.000 0.772 42 S HN 0.310 nan 8.310 nan 0.000 0.533 43 R N -0.373 119.931 120.500 -0.327 0.000 2.487 43 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 43 R C -0.524 175.688 176.300 -0.147 0.000 0.928 43 R CA -0.028 55.916 56.100 -0.260 0.000 1.077 43 R CB 0.857 30.956 30.300 -0.335 0.000 1.265 43 R HN 0.260 nan 8.270 nan 0.000 0.537 44 V N 0.304 120.121 119.914 -0.163 0.000 2.834 44 V HA 0.174 4.294 4.120 -0.000 0.000 0.313 44 V C 0.012 176.035 176.094 -0.118 0.000 1.060 44 V CA -0.370 61.915 62.300 -0.026 0.000 0.989 44 V CB 1.600 33.411 31.823 -0.021 0.000 1.041 44 V HN 0.109 nan 8.190 nan 0.000 0.459 45 Y N 0.847 121.125 120.300 -0.037 0.000 2.444 45 Y HA 0.313 4.863 4.550 0.000 0.000 0.249 45 Y C 1.075 176.965 175.900 -0.017 0.000 1.134 45 Y CA 0.172 58.256 58.100 -0.026 0.000 1.261 45 Y CB 0.528 38.977 38.460 -0.020 0.000 1.143 45 Y HN 0.681 nan 8.280 nan 0.000 0.523 46 S N -2.766 112.998 115.700 0.106 0.000 2.625 46 S HA 0.339 4.809 4.470 -0.000 0.000 0.271 46 S C 0.301 174.923 174.600 0.037 0.000 1.161 46 S CA -0.590 57.648 58.200 0.064 0.000 0.820 46 S CB 1.230 64.473 63.200 0.072 0.000 1.137 46 S HN -0.224 nan 8.310 nan 0.000 0.470 47 V N 1.499 121.433 119.914 0.034 0.000 2.407 47 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 47 V C 2.820 178.928 176.094 0.025 0.000 1.055 47 V CA 2.441 64.758 62.300 0.029 0.000 1.049 47 V CB -0.878 30.970 31.823 0.042 0.000 0.662 47 V HN 0.989 nan 8.190 nan 0.000 0.455 48 S N -0.549 115.168 115.700 0.028 0.000 2.368 48 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 48 S C 1.979 176.594 174.600 0.025 0.000 1.030 48 S CA 1.821 60.034 58.200 0.022 0.000 0.999 48 S CB -0.191 63.024 63.200 0.025 0.000 0.844 48 S HN 0.714 nan 8.310 nan 0.000 0.459 49 E N 0.096 120.318 120.200 0.036 0.000 2.152 49 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 49 E C 2.006 178.625 176.600 0.032 0.000 0.983 49 E CA 0.958 57.382 56.400 0.041 0.000 0.818 49 E CB -0.197 29.543 29.700 0.066 0.000 0.758 49 E HN 0.405 nan 8.360 nan 0.000 0.467 50 L N 1.373 122.609 121.223 0.021 0.000 1.994 50 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 50 L C 2.073 178.957 176.870 0.025 0.000 1.071 50 L CA 1.874 56.718 54.840 0.006 0.000 0.745 50 L CB -0.330 41.725 42.059 -0.007 0.000 0.892 50 L HN 0.045 nan 8.230 nan 0.000 0.431 51 Q N -0.731 119.086 119.800 0.028 0.000 2.124 51 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 51 Q C 2.237 178.268 176.000 0.051 0.000 0.977 51 Q CA 1.467 57.294 55.803 0.040 0.000 0.850 51 Q CB -0.352 28.390 28.738 0.006 0.000 0.901 51 Q HN 0.713 nan 8.270 nan 0.000 0.429 52 A N 1.288 124.131 122.820 0.039 0.000 1.902 52 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 52 A C 2.029 179.649 177.584 0.060 0.000 1.181 52 A CA 1.479 53.541 52.037 0.042 0.000 0.623 52 A CB -0.469 18.552 19.000 0.034 0.000 0.818 52 A HN 0.238 nan 8.150 nan 0.000 0.443 53 R N -0.305 120.232 120.500 0.062 0.000 2.075 53 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 53 R C 1.931 178.302 176.300 0.119 0.000 1.126 53 R CA 1.439 57.584 56.100 0.075 0.000 0.963 53 R CB -0.389 29.943 30.300 0.052 0.000 0.858 53 R HN 0.510 nan 8.270 nan 0.000 0.435 54 L N 0.280 121.586 121.223 0.138 0.000 2.083 54 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 54 L C 2.708 179.765 176.870 0.311 0.000 1.083 54 L CA 1.256 56.255 54.840 0.266 0.000 0.752 54 L CB -0.526 41.690 42.059 0.262 0.000 0.899 54 L HN 0.315 nan 8.230 nan 0.000 0.433 55 A N -0.667 122.254 122.820 0.168 0.000 1.972 55 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 55 A C 2.087 179.705 177.584 0.056 0.000 1.169 55 A CA 1.753 53.840 52.037 0.084 0.000 0.635 55 A CB -0.489 18.542 19.000 0.051 0.000 0.810 55 A HN 0.378 nan 8.150 nan 0.000 0.446 56 D N -0.375 120.076 120.400 0.085 0.000 2.097 56 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 56 D C 1.981 178.333 176.300 0.085 0.000 0.989 56 D CA 1.491 55.535 54.000 0.074 0.000 0.827 56 D CB -0.130 40.718 40.800 0.079 0.000 0.966 56 D HN 0.488 nan 8.370 nan 0.000 0.456 57 M N -0.216 119.477 119.600 0.155 0.000 2.229 57 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 57 M C 2.254 178.633 176.300 0.131 0.000 1.063 57 M CA 1.277 56.708 55.300 0.218 0.000 1.114 57 M CB -0.137 32.683 32.600 0.367 0.000 1.387 57 M HN -0.010 nan 8.290 nan 0.000 0.420 58 G N -0.164 108.568 108.800 -0.113 0.000 2.402 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 58 G C 1.375 176.093 174.900 -0.305 0.000 1.162 58 G CA 0.422 45.126 45.100 -0.660 0.000 0.777 58 G HN 0.456 nan 8.290 nan 0.000 0.539 59 Q N 0.023 119.742 119.800 -0.135 0.000 2.112 59 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 59 Q C 2.815 178.772 176.000 -0.071 0.000 0.987 59 Q CA 1.264 57.024 55.803 -0.072 0.000 0.858 59 Q CB -0.441 28.299 28.738 0.003 0.000 0.905 59 Q HN 0.467 nan 8.270 nan 0.000 0.420 60 G N -0.022 108.758 108.800 -0.033 0.000 2.432 60 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 60 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 60 G C 1.477 176.349 174.900 -0.045 0.000 1.135 60 G CA 0.811 45.900 45.100 -0.018 0.000 0.767 60 G HN 0.210 nan 8.290 nan 0.000 0.550 61 V N 1.402 121.278 119.914 -0.063 0.000 2.379 61 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 61 V C 3.128 179.153 176.094 -0.115 0.000 1.044 61 V CA 1.896 64.155 62.300 -0.068 0.000 1.036 61 V CB -0.979 30.800 31.823 -0.074 0.000 0.664 61 V HN 0.415 nan 8.190 nan 0.000 0.453 62 G N -0.184 108.521 108.800 -0.159 0.000 2.418 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 62 G C 1.775 176.581 174.900 -0.156 0.000 1.158 62 G CA 1.053 46.066 45.100 -0.144 0.000 0.771 62 G HN 0.598 nan 8.290 nan 0.000 0.545 63 A N 0.605 123.283 122.820 -0.237 0.000 1.940 63 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 63 A C 2.659 180.139 177.584 -0.173 0.000 1.176 63 A CA 2.306 54.121 52.037 -0.370 0.000 0.631 63 A CB -0.464 18.268 19.000 -0.448 0.000 0.814 63 A HN 0.317 nan 8.150 nan 0.000 0.446 64 S N -1.030 114.611 115.700 -0.100 0.000 2.446 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 64 S C 1.652 176.233 174.600 -0.031 0.000 1.016 64 S CA 0.802 58.974 58.200 -0.047 0.000 0.943 64 S CB -0.150 63.034 63.200 -0.027 0.000 0.786 64 S HN 0.377 nan 8.310 nan 0.000 0.508 65 L N 1.674 122.872 121.223 -0.042 0.000 2.179 65 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 65 L C 1.901 178.789 176.870 0.029 0.000 1.096 65 L CA 1.064 55.890 54.840 -0.023 0.000 0.779 65 L CB -0.647 41.376 42.059 -0.059 0.000 0.922 65 L HN 0.289 nan 8.230 nan 0.000 0.443 66 L N -0.587 120.659 121.223 0.039 0.000 1.978 66 L HA -0.347 3.993 4.340 -0.000 0.000 0.218 66 L C 1.970 178.902 176.870 0.103 0.000 1.075 66 L CA 2.421 57.333 54.840 0.120 0.000 0.767 66 L CB -0.396 41.714 42.059 0.084 0.000 0.890 66 L HN 0.337 nan 8.230 nan 0.000 0.434 67 D N -1.086 119.345 120.400 0.052 0.000 2.117 67 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 67 D C 2.166 178.491 176.300 0.041 0.000 0.987 67 D CA 1.293 55.316 54.000 0.038 0.000 0.829 67 D CB -0.133 40.682 40.800 0.026 0.000 0.961 67 D HN 0.149 nan 8.370 nan 0.000 0.460 68 V N 0.540 120.478 119.914 0.040 0.000 2.295 68 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 68 V C 2.310 178.439 176.094 0.059 0.000 1.049 68 V CA 1.326 63.648 62.300 0.036 0.000 1.024 68 V CB -0.398 31.436 31.823 0.020 0.000 0.648 68 V HN 0.252 nan 8.190 nan 0.000 0.447 69 L N -0.864 120.418 121.223 0.099 0.000 2.056 69 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 69 L C 2.460 179.446 176.870 0.194 0.000 1.078 69 L CA 0.999 55.934 54.840 0.160 0.000 0.749 69 L CB -0.652 41.542 42.059 0.226 0.000 0.901 69 L HN 0.179 nan 8.230 nan 0.000 0.433 70 V N -0.457 119.547 119.914 0.150 0.000 2.343 70 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 70 V C 2.581 178.685 176.094 0.016 0.000 1.051 70 V CA 1.550 63.860 62.300 0.017 0.000 1.036 70 V CB -0.336 31.438 31.823 -0.081 0.000 0.654 70 V HN 0.359 nan 8.190 nan 0.000 0.451 71 M N -0.638 118.977 119.600 0.025 0.000 2.132 71 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 71 M C 2.257 178.572 176.300 0.024 0.000 1.065 71 M CA 1.626 56.936 55.300 0.017 0.000 1.122 71 M CB -1.306 31.303 32.600 0.016 0.000 1.365 71 M HN 0.309 nan 8.290 nan 0.000 0.411 72 R N 0.422 120.944 120.500 0.037 0.000 2.119 72 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 72 R C 1.212 177.538 176.300 0.044 0.000 1.088 72 R CA 1.201 57.322 56.100 0.035 0.000 0.984 72 R CB 0.264 30.583 30.300 0.032 0.000 0.884 72 R HN 0.430 nan 8.270 nan 0.000 0.447 73 E N -0.944 119.298 120.200 0.069 0.000 2.514 73 E HA 0.090 4.440 4.350 -0.000 0.000 0.215 73 E C 0.520 177.167 176.600 0.078 0.000 0.946 73 E CA -0.090 56.358 56.400 0.080 0.000 1.038 73 E CB 0.889 30.657 29.700 0.113 0.000 1.069 73 E HN -0.015 nan 8.360 nan 0.000 0.503 74 K N 0.929 121.364 120.400 0.058 0.000 2.478 74 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 74 K C -0.123 176.475 176.600 -0.002 0.000 1.033 74 K CA -0.202 56.096 56.287 0.019 0.000 1.091 74 K CB 0.518 32.993 32.500 -0.041 0.000 0.844 74 K HN -0.009 nan 8.250 nan 0.000 0.507 75 N N 0.863 119.567 118.700 0.008 0.000 2.693 75 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 75 N C 0.677 176.183 175.510 -0.008 0.000 1.119 75 N CA 1.383 54.434 53.050 0.001 0.000 0.717 75 N CB -1.309 37.178 38.487 0.001 0.000 1.071 75 N HN 0.566 nan 8.380 nan 0.000 0.555 76 G N -0.479 108.313 108.800 -0.013 0.000 2.148 76 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.254 76 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.254 76 G C 0.012 174.890 174.900 -0.036 0.000 0.981 76 G CA 0.766 45.853 45.100 -0.021 0.000 0.670 76 G HN 0.720 nan 8.290 nan 0.000 0.528 77 K N 0.445 120.817 120.400 -0.047 0.000 2.379 77 K HA 0.372 4.692 4.320 -0.000 0.000 0.284 77 K C 0.441 176.989 176.600 -0.087 0.000 1.044 77 K CA -0.548 55.705 56.287 -0.057 0.000 0.974 77 K CB 0.264 32.732 32.500 -0.053 0.000 0.962 77 K HN 0.243 nan 8.250 nan 0.000 0.474 78 R N 3.900 124.362 120.500 -0.062 0.000 2.198 78 R HA 0.068 4.408 4.340 -0.000 0.000 0.339 78 R C -0.479 175.799 176.300 -0.037 0.000 1.020 78 R CA -0.581 55.483 56.100 -0.059 0.000 0.864 78 R CB 0.681 30.960 30.300 -0.034 0.000 1.105 78 R HN 0.648 nan 8.270 nan 0.000 0.463 79 E N 1.554 121.727 120.200 -0.045 0.000 2.413 79 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 79 E C 0.751 177.437 176.600 0.144 0.000 1.015 79 E CA 0.448 56.858 56.400 0.017 0.000 0.916 79 E CB 1.332 31.010 29.700 -0.036 0.000 0.947 79 E HN 0.704 nan 8.360 nan 0.000 0.440 80 T N -1.033 113.600 114.554 0.132 0.000 3.004 80 T HA 0.209 4.559 4.350 -0.000 0.000 0.266 80 T C 0.394 175.221 174.700 0.212 0.000 0.986 80 T CA -0.212 61.971 62.100 0.138 0.000 0.902 80 T CB 0.509 69.394 68.868 0.030 0.000 1.118 80 T HN 0.125 nan 8.240 nan 0.000 0.522 81 K N 0.796 121.303 120.400 0.179 0.000 2.324 81 K HA 0.599 4.919 4.320 -0.000 0.000 0.253 81 K C 0.611 177.165 176.600 -0.077 0.000 0.932 81 K CA -0.700 55.641 56.287 0.091 0.000 0.799 81 K CB 2.756 35.261 32.500 0.008 0.000 1.154 81 K HN -0.229 nan 8.250 nan 0.000 0.425 82 V N 2.684 122.519 119.914 -0.132 0.000 2.278 82 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 82 V C 2.144 177.991 176.094 -0.412 0.000 1.062 82 V CA 1.860 63.882 62.300 -0.464 0.000 1.038 82 V CB -0.489 31.054 31.823 -0.466 0.000 0.646 82 V HN 0.756 nan 8.190 nan 0.000 0.447 83 L N -0.089 120.983 121.223 -0.251 0.000 2.012 83 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 83 L C 2.338 179.118 176.870 -0.149 0.000 1.073 83 L CA 2.451 57.180 54.840 -0.186 0.000 0.748 83 L CB -0.566 41.436 42.059 -0.096 0.000 0.891 83 L HN 0.514 nan 8.230 nan 0.000 0.431 84 N N -0.463 118.160 118.700 -0.128 0.000 2.188 84 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 84 N C 1.724 177.180 175.510 -0.090 0.000 1.018 84 N CA 1.022 54.022 53.050 -0.082 0.000 0.858 84 N CB 0.013 38.465 38.487 -0.059 0.000 0.989 84 N HN 0.227 nan 8.380 nan 0.000 0.426 85 I N 1.284 121.709 120.570 -0.240 0.000 2.394 85 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 85 I C 1.742 177.819 176.117 -0.068 0.000 1.136 85 I CA 0.934 62.093 61.300 -0.236 0.000 1.425 85 I CB -0.026 37.498 38.000 -0.793 0.000 1.079 85 I HN 0.141 nan 8.210 nan 0.000 0.425 86 L N -0.689 120.448 121.223 -0.144 0.000 2.083 86 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 86 L C 2.399 179.254 176.870 -0.025 0.000 1.083 86 L CA 1.204 56.000 54.840 -0.074 0.000 0.752 86 L CB -0.532 41.429 42.059 -0.162 0.000 0.899 86 L HN 0.261 nan 8.230 nan 0.000 0.433 87 L N -1.558 119.658 121.223 -0.013 0.000 2.156 87 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 87 L C 2.498 179.416 176.870 0.081 0.000 1.095 87 L CA 0.803 55.654 54.840 0.018 0.000 0.770 87 L CB -0.453 41.616 42.059 0.016 0.000 0.914 87 L HN 0.193 nan 8.230 nan 0.000 0.439 88 F N 0.814 120.742 119.950 -0.038 0.000 2.171 88 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 88 F C 2.228 178.048 175.800 0.033 0.000 1.090 88 F CA 1.356 59.352 58.000 -0.007 0.000 1.293 88 F CB -0.022 38.964 39.000 -0.023 0.000 1.013 88 F HN -0.089 nan 8.300 nan 0.000 0.486 89 I N 0.621 121.162 120.570 -0.047 0.000 2.286 89 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 89 I C 2.419 178.550 176.117 0.024 0.000 1.104 89 I CA 1.272 62.535 61.300 -0.061 0.000 1.397 89 I CB -1.455 36.573 38.000 0.046 0.000 1.072 89 I HN 0.192 nan 8.210 nan 0.000 0.417 90 K N 0.779 121.160 120.400 -0.030 0.000 2.097 90 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 90 K C 1.892 178.484 176.600 -0.012 0.000 1.050 90 K CA 1.314 57.543 56.287 -0.097 0.000 0.938 90 K CB 0.319 32.752 32.500 -0.112 0.000 0.718 90 K HN 0.127 nan 8.250 nan 0.000 0.442 91 V N 1.257 121.175 119.914 0.006 0.000 2.543 91 V HA -0.111 4.009 4.120 -0.000 0.000 0.232 91 V C 1.908 178.013 176.094 0.018 0.000 1.087 91 V CA 1.054 63.372 62.300 0.030 0.000 1.113 91 V CB -0.647 31.196 31.823 0.033 0.000 0.779 91 V HN 0.311 nan 8.190 nan 0.000 0.495 92 N N 0.905 119.562 118.700 -0.071 0.000 2.058 92 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 92 N C 1.830 177.198 175.510 -0.237 0.000 1.037 92 N CA 1.763 54.722 53.050 -0.152 0.000 0.848 92 N CB -0.402 37.971 38.487 -0.190 0.000 1.021 92 N HN 0.305 nan 8.380 nan 0.000 0.422 93 V N 0.930 120.602 119.914 -0.403 0.000 2.295 93 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 93 V C 2.187 178.222 176.094 -0.099 0.000 1.049 93 V CA 1.281 63.407 62.300 -0.289 0.000 1.024 93 V CB -0.613 31.039 31.823 -0.286 0.000 0.648 93 V HN 0.467 nan 8.190 nan 0.000 0.447 94 W N 0.988 122.213 121.300 -0.125 0.000 2.338 94 W HA -0.192 4.468 4.660 0.000 0.000 0.304 94 W C 2.514 179.041 176.519 0.013 0.000 1.212 94 W CA 1.981 59.355 57.345 0.048 0.000 1.264 94 W CB -0.108 29.414 29.460 0.103 0.000 1.142 94 W HN 0.276 nan 8.180 nan 0.000 0.512 95 K N -0.222 120.251 120.400 0.122 0.000 2.097 95 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 95 K C 2.196 178.732 176.600 -0.105 0.000 1.049 95 K CA 1.467 57.769 56.287 0.025 0.000 0.933 95 K CB -0.493 32.025 32.500 0.030 0.000 0.717 95 K HN 0.004 nan 8.250 nan 0.000 0.442 96 A N 0.656 123.381 122.820 -0.158 0.000 1.972 96 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 96 A C 1.879 179.251 177.584 -0.353 0.000 1.169 96 A CA 1.307 53.218 52.037 -0.211 0.000 0.635 96 A CB -0.217 18.667 19.000 -0.193 0.000 0.810 96 A HN 0.080 nan 8.150 nan 0.000 0.446 97 L N -2.687 118.198 121.223 -0.563 0.000 2.202 97 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 97 L C 1.271 177.423 176.870 -1.197 0.000 1.083 97 L CA 1.564 55.791 54.840 -1.022 0.000 0.790 97 L CB -0.656 40.454 42.059 -1.582 0.000 0.942 97 L HN 0.463 nan 8.230 nan 0.000 0.452 98 F N -1.370 118.346 119.950 -0.390 0.000 2.746 98 F HA 0.442 4.969 4.527 -0.000 0.000 0.320 98 F C 1.489 177.145 175.800 -0.241 0.000 1.097 98 F CA 0.075 57.838 58.000 -0.395 0.000 1.195 98 F CB -0.024 38.733 39.000 -0.405 0.000 1.056 98 F HN 0.038 nan 8.300 nan 0.000 0.562 99 G N 2.212 110.969 108.800 -0.073 0.000 2.323 99 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.292 99 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.292 99 G C -0.100 174.822 174.900 0.037 0.000 1.040 99 G CA 0.866 45.947 45.100 -0.031 0.000 0.942 99 G HN 0.496 nan 8.290 nan 0.000 0.506 100 K N -0.753 119.713 120.400 0.111 0.000 2.622 100 K HA 0.359 4.679 4.320 -0.000 0.000 0.273 100 K C -0.802 175.961 176.600 0.271 0.000 0.957 100 K CA -0.730 55.651 56.287 0.156 0.000 0.861 100 K CB 0.984 33.572 32.500 0.146 0.000 1.405 100 K HN 0.170 nan 8.250 nan 0.000 0.406 101 E N 1.734 122.039 120.200 0.175 0.000 2.366 101 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 101 E C -0.536 176.104 176.600 0.066 0.000 1.051 101 E CA -0.288 56.198 56.400 0.143 0.000 0.884 101 E CB 1.047 30.776 29.700 0.049 0.000 1.006 101 E HN 0.616 nan 8.360 nan 0.000 0.417 102 A N 4.008 126.698 122.820 -0.216 0.000 2.498 102 A HA -0.021 4.299 4.320 -0.000 0.000 0.239 102 A C 0.527 177.926 177.584 -0.308 0.000 1.068 102 A CA -0.238 51.406 52.037 -0.654 0.000 0.766 102 A CB 0.263 18.483 19.000 -1.300 0.000 1.003 102 A HN 0.827 nan 8.150 nan 0.000 0.497 103 D N 0.987 121.247 120.400 -0.233 0.000 2.092 103 D HA -0.073 4.567 4.640 -0.000 0.000 0.193 103 D C 0.310 176.534 176.300 -0.127 0.000 0.994 103 D CA 1.713 55.633 54.000 -0.132 0.000 0.828 103 D CB 0.032 40.774 40.800 -0.096 0.000 0.963 103 D HN 0.660 nan 8.370 nan 0.000 0.450 104 K N -0.418 119.888 120.400 -0.156 0.000 2.426 104 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 104 K C -0.926 175.615 176.600 -0.098 0.000 0.941 104 K CA -0.599 55.629 56.287 -0.098 0.000 0.808 104 K CB 2.972 35.438 32.500 -0.058 0.000 1.265 104 K HN -0.120 nan 8.250 nan 0.000 0.432 105 L N 2.551 123.751 121.223 -0.037 0.000 2.377 105 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 105 L C -1.181 175.739 176.870 0.084 0.000 0.991 105 L CA -0.216 54.627 54.840 0.007 0.000 0.851 105 L CB 1.247 43.297 42.059 -0.015 0.000 1.218 105 L HN 0.756 nan 8.230 nan 0.000 0.420 106 E N 2.932 123.227 120.200 0.158 0.000 2.359 106 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 106 E C -1.497 175.218 176.600 0.192 0.000 0.920 106 E CA -0.708 55.809 56.400 0.194 0.000 0.788 106 E CB 3.158 33.002 29.700 0.241 0.000 1.279 106 E HN 0.489 nan 8.360 nan 0.000 0.438 107 Q N 0.628 120.483 119.800 0.093 0.000 2.257 107 Q HA 0.622 4.962 4.340 -0.000 0.000 0.262 107 Q C -1.263 174.630 176.000 -0.178 0.000 0.997 107 Q CA -0.713 54.974 55.803 -0.194 0.000 0.873 107 Q CB 1.651 30.315 28.738 -0.123 0.000 1.312 107 Q HN 0.615 nan 8.270 nan 0.000 0.450 108 A N 2.761 125.341 122.820 -0.399 0.000 2.440 108 A HA 0.058 4.378 4.320 -0.000 0.000 0.251 108 A C 0.683 178.216 177.584 -0.086 0.000 1.089 108 A CA -0.315 51.619 52.037 -0.172 0.000 0.779 108 A CB 0.289 19.123 19.000 -0.277 0.000 1.022 108 A HN 1.015 nan 8.150 nan 0.000 0.492 109 N N 0.998 119.698 118.700 0.001 0.000 2.104 109 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 109 N C 0.421 175.918 175.510 -0.022 0.000 1.024 109 N CA 1.930 54.978 53.050 -0.004 0.000 0.853 109 N CB 0.056 38.552 38.487 0.015 0.000 1.008 109 N HN 0.812 nan 8.380 nan 0.000 0.424 110 D N -1.293 119.091 120.400 -0.027 0.000 2.538 110 D HA 0.144 4.784 4.640 -0.000 0.000 0.231 110 D C -0.909 175.368 176.300 -0.038 0.000 1.229 110 D CA -0.338 53.647 54.000 -0.026 0.000 0.828 110 D CB -0.217 40.574 40.800 -0.015 0.000 1.035 110 D HN 0.080 nan 8.370 nan 0.000 0.495 111 D N -0.277 120.081 120.400 -0.070 0.000 2.591 111 D HA 0.119 4.759 4.640 -0.000 0.000 0.222 111 D C 0.128 176.352 176.300 -0.126 0.000 1.360 111 D CA -0.375 53.578 54.000 -0.079 0.000 0.967 111 D CB 1.498 42.252 40.800 -0.076 0.000 1.456 111 D HN -0.352 nan 8.370 nan 0.000 0.588 112 D N 2.348 122.711 120.400 -0.062 0.000 2.228 112 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 112 D C 1.162 177.484 176.300 0.036 0.000 0.988 112 D CA 1.082 55.069 54.000 -0.022 0.000 0.864 112 D CB 0.375 41.197 40.800 0.038 0.000 0.928 112 D HN 0.504 nan 8.370 nan 0.000 0.469 113 K N -0.721 119.705 120.400 0.044 0.000 2.361 113 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 113 K C 0.394 177.085 176.600 0.151 0.000 1.039 113 K CA 0.431 56.834 56.287 0.192 0.000 1.001 113 K CB 0.514 33.102 32.500 0.146 0.000 0.795 113 K HN -0.055 nan 8.250 nan 0.000 0.495 114 T N 1.030 115.468 114.554 -0.193 0.000 2.767 114 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 114 T C -0.968 173.241 174.700 -0.819 0.000 0.973 114 T CA -0.371 61.509 62.100 -0.366 0.000 0.996 114 T CB 0.488 69.139 68.868 -0.361 0.000 0.927 114 T HN -0.062 nan 8.240 nan 0.000 0.456 115 Y N 1.041 121.101 120.300 -0.401 0.000 2.576 115 Y HA 0.576 5.126 4.550 -0.000 0.000 0.346 115 Y C -0.789 174.815 175.900 -0.494 0.000 1.018 115 Y CA -1.376 56.487 58.100 -0.396 0.000 1.050 115 Y CB 1.701 40.100 38.460 -0.101 0.000 1.280 115 Y HN 0.588 nan 8.280 nan 0.000 0.474 116 Y N 2.309 122.685 120.300 0.128 0.000 2.361 116 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 116 Y C -0.729 175.183 175.900 0.021 0.000 0.965 116 Y CA -1.075 57.063 58.100 0.064 0.000 1.091 116 Y CB 1.340 39.833 38.460 0.055 0.000 1.182 116 Y HN 0.250 nan 8.280 nan 0.000 0.450 117 I N 5.530 126.174 120.570 0.125 0.000 2.312 117 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 117 I C -0.279 175.787 176.117 -0.085 0.000 1.008 117 I CA -0.802 60.446 61.300 -0.086 0.000 1.226 117 I CB 0.717 38.570 38.000 -0.244 0.000 1.371 117 I HN 0.585 nan 8.210 nan 0.000 0.468 118 I N 5.850 126.344 120.570 -0.126 0.000 2.406 118 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 118 I C 0.133 176.165 176.117 -0.141 0.000 0.999 118 I CA -0.641 60.606 61.300 -0.087 0.000 1.124 118 I CB 1.925 39.891 38.000 -0.056 0.000 1.289 118 I HN 0.348 nan 8.210 nan 0.000 0.441 119 E N 5.815 125.972 120.200 -0.070 0.000 2.145 119 E HA 0.196 4.546 4.350 -0.000 0.000 0.270 119 E C 0.334 176.932 176.600 -0.004 0.000 0.906 119 E CA -0.337 56.041 56.400 -0.038 0.000 0.761 119 E CB 2.237 31.964 29.700 0.045 0.000 1.116 119 E HN 0.493 nan 8.360 nan 0.000 0.408 120 K N 2.297 122.686 120.400 -0.019 0.000 2.057 120 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 120 K C 0.116 176.728 176.600 0.020 0.000 1.050 120 K CA 1.093 57.375 56.287 -0.008 0.000 0.935 120 K CB 0.425 32.911 32.500 -0.022 0.000 0.715 120 K HN 0.320 nan 8.250 nan 0.000 0.439 121 E N 1.372 121.582 120.200 0.017 0.000 2.214 121 E HA 0.249 4.599 4.350 -0.000 0.000 0.274 121 E C -2.475 174.151 176.600 0.045 0.000 0.977 121 E CA -2.914 53.504 56.400 0.030 0.000 0.827 121 E CB 1.024 30.730 29.700 0.012 0.000 1.130 121 E HN 0.157 nan 8.360 nan 0.000 0.394 122 P HA -0.030 nan 4.420 nan 0.000 0.260 122 P C 1.064 178.382 177.300 0.030 0.000 1.172 122 P CA 0.327 63.493 63.100 0.110 0.000 0.760 122 P CB 0.568 32.357 31.700 0.150 0.000 0.773 123 L N 3.292 124.502 121.223 -0.021 0.000 2.051 123 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 123 L C 2.351 179.234 176.870 0.021 0.000 1.076 123 L CA 1.327 56.050 54.840 -0.195 0.000 0.758 123 L CB -0.804 41.117 42.059 -0.229 0.000 0.890 123 L HN 0.316 nan 8.230 nan 0.000 0.433 124 I N 0.804 121.477 120.570 0.172 0.000 2.850 124 I HA -0.228 3.942 4.170 -0.000 0.000 0.266 124 I C 1.968 178.210 176.117 0.209 0.000 1.257 124 I CA 1.052 62.539 61.300 0.311 0.000 1.465 124 I CB -0.547 37.617 38.000 0.272 0.000 1.091 124 I HN 0.248 nan 8.210 nan 0.000 0.467 125 N N 0.892 119.642 118.700 0.083 0.000 2.364 125 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 125 N C 1.860 177.355 175.510 -0.026 0.000 1.022 125 N CA 1.193 54.266 53.050 0.038 0.000 0.883 125 N CB -0.343 38.153 38.487 0.015 0.000 0.965 125 N HN 0.489 nan 8.380 nan 0.000 0.438 126 A N -0.401 122.334 122.820 -0.142 0.000 2.067 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 126 A C 0.997 178.322 177.584 -0.433 0.000 1.158 126 A CA 0.872 52.706 52.037 -0.338 0.000 0.661 126 A CB -0.411 18.297 19.000 -0.486 0.000 0.801 126 A HN 0.332 nan 8.150 nan 0.000 0.452 127 Y N -0.658 119.709 120.300 0.111 0.000 2.467 127 Y HA 0.397 4.947 4.550 -0.000 0.000 0.250 127 Y C 0.729 176.683 175.900 0.091 0.000 1.155 127 Y CA -0.719 57.450 58.100 0.114 0.000 1.249 127 Y CB -0.110 38.466 38.460 0.194 0.000 1.146 127 Y HN 0.377 nan 8.280 nan 0.000 0.524 128 I N -4.852 115.825 120.570 0.177 0.000 3.294 128 I HA 0.564 4.734 4.170 -0.000 0.000 0.311 128 I C 0.619 176.781 176.117 0.075 0.000 1.111 128 I CA -0.900 60.475 61.300 0.126 0.000 0.976 128 I CB 1.860 39.935 38.000 0.124 0.000 1.260 128 I HN -0.369 nan 8.210 nan 0.000 0.474 129 S N 0.462 116.199 115.700 0.061 0.000 2.427 129 S HA 0.274 4.744 4.470 -0.000 0.000 0.224 129 S C 0.396 175.018 174.600 0.036 0.000 1.047 129 S CA 0.270 58.495 58.200 0.042 0.000 0.953 129 S CB 0.304 63.526 63.200 0.036 0.000 0.824 129 S HN 0.432 nan 8.310 nan 0.000 0.502 130 V N 2.817 122.756 119.914 0.041 0.000 2.709 130 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 130 V C -2.740 173.380 176.094 0.043 0.000 1.062 130 V CA -2.053 60.268 62.300 0.035 0.000 0.901 130 V CB 1.560 33.400 31.823 0.028 0.000 1.003 130 V HN 0.083 nan 8.190 nan 0.000 0.425 131 P HA 0.494 nan 4.420 nan 0.000 0.275 131 P C -0.536 176.788 177.300 0.041 0.000 1.228 131 P CA -0.191 62.937 63.100 0.047 0.000 0.786 131 P CB 0.441 32.164 31.700 0.039 0.000 0.927 132 K N 1.063 121.493 120.400 0.050 0.000 2.307 132 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 132 K C 1.222 177.842 176.600 0.034 0.000 0.973 132 K CA 0.032 56.343 56.287 0.040 0.000 0.846 132 K CB -0.311 32.217 32.500 0.046 0.000 1.100 132 K HN 0.514 nan 8.250 nan 0.000 0.438 133 E N 1.792 122.002 120.200 0.016 0.000 2.172 133 E HA -0.260 4.090 4.350 -0.000 0.000 0.213 133 E C 0.957 177.557 176.600 0.001 0.000 1.051 133 E CA 2.054 58.453 56.400 -0.001 0.000 0.860 133 E CB -0.766 28.928 29.700 -0.009 0.000 0.755 133 E HN 0.722 nan 8.360 nan 0.000 0.462 134 N N 1.320 120.031 118.700 0.018 0.000 3.059 134 N HA 0.083 4.823 4.740 -0.000 0.000 0.321 134 N C -0.622 174.932 175.510 0.074 0.000 1.224 134 N CA 0.311 53.380 53.050 0.032 0.000 1.197 134 N CB 0.065 38.572 38.487 0.034 0.000 1.453 134 N HN 0.364 nan 8.380 nan 0.000 0.544 135 S N 0.269 116.017 115.700 0.080 0.000 2.548 135 S HA 0.301 4.771 4.470 -0.000 0.000 0.277 135 S C 0.614 175.420 174.600 0.344 0.000 1.315 135 S CA -0.494 57.817 58.200 0.186 0.000 1.050 135 S CB 0.549 63.853 63.200 0.174 0.000 0.918 135 S HN 0.535 nan 8.310 nan 0.000 0.497 136 T N 2.199 116.983 114.554 0.383 0.000 2.905 136 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 136 T C 0.541 175.387 174.700 0.242 0.000 1.031 136 T CA -0.913 61.427 62.100 0.400 0.000 1.002 136 T CB 0.697 69.697 68.868 0.219 0.000 1.200 136 T HN 0.474 nan 8.240 nan 0.000 0.560 137 L N 1.349 122.579 121.223 0.012 0.000 2.741 137 L HA 0.270 4.610 4.340 -0.000 0.000 0.237 137 L C 1.597 178.458 176.870 -0.015 0.000 1.178 137 L CA -0.283 54.421 54.840 -0.227 0.000 0.973 137 L CB -0.376 41.389 42.059 -0.491 0.000 1.255 137 L HN 0.600 nan 8.230 nan 0.000 0.498 138 N N -0.118 118.648 118.700 0.109 0.000 2.106 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 138 N C 1.891 177.639 175.510 0.397 0.000 1.029 138 N CA 1.350 54.524 53.050 0.206 0.000 0.848 138 N CB -0.438 38.151 38.487 0.170 0.000 1.007 138 N HN 0.362 nan 8.380 nan 0.000 0.423 139 C N 1.342 120.873 119.300 0.385 0.000 2.429 139 C HA 0.066 4.526 4.460 -0.000 0.000 0.277 139 C C 2.816 177.956 174.990 0.250 0.000 1.262 139 C CA 1.148 60.317 59.018 0.253 0.000 1.733 139 C CB -1.218 26.604 27.740 0.137 0.000 2.010 139 C HN 0.466 nan 8.230 nan 0.000 0.483 140 A N 0.238 123.157 122.820 0.165 0.000 1.933 140 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 140 A C 2.467 180.124 177.584 0.121 0.000 1.175 140 A CA 2.134 54.240 52.037 0.115 0.000 0.628 140 A CB -1.079 17.920 19.000 -0.002 0.000 0.814 140 A HN 0.823 nan 8.150 nan 0.000 0.444 141 A N -1.045 121.850 122.820 0.126 0.000 1.877 141 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 141 A C 2.041 179.742 177.584 0.195 0.000 1.186 141 A CA 1.638 53.745 52.037 0.118 0.000 0.620 141 A CB -0.766 18.300 19.000 0.109 0.000 0.822 141 A HN 0.654 nan 8.150 nan 0.000 0.443 142 F N 1.514 121.554 119.950 0.151 0.000 2.126 142 F HA -0.167 4.360 4.527 0.000 0.000 0.299 142 F C 2.476 178.330 175.800 0.090 0.000 1.096 142 F CA 2.295 60.396 58.000 0.168 0.000 1.255 142 F CB -0.726 38.466 39.000 0.320 0.000 0.997 142 F HN 0.215 nan 8.300 nan 0.000 0.479 143 T N -0.259 114.359 114.554 0.107 0.000 2.788 143 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 143 T C 2.178 176.868 174.700 -0.016 0.000 1.044 143 T CA 1.276 63.363 62.100 -0.021 0.000 1.139 143 T CB -1.146 67.786 68.868 0.107 0.000 0.867 143 T HN 0.459 nan 8.240 nan 0.000 0.454 144 G N 1.018 109.845 108.800 0.044 0.000 2.442 144 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 144 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 144 G C 1.699 176.592 174.900 -0.012 0.000 1.141 144 G CA 0.962 46.086 45.100 0.040 0.000 0.763 144 G HN 0.564 nan 8.290 nan 0.000 0.554 145 G N 0.995 109.757 108.800 -0.062 0.000 2.402 145 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 145 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 145 G C 1.772 176.591 174.900 -0.134 0.000 1.162 145 G CA 0.756 45.803 45.100 -0.089 0.000 0.777 145 G HN 0.437 nan 8.290 nan 0.000 0.539 146 I N 0.440 120.865 120.570 -0.242 0.000 2.163 146 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 146 I C 2.783 178.843 176.117 -0.094 0.000 1.085 146 I CA 0.733 61.899 61.300 -0.225 0.000 1.347 146 I CB -0.290 37.526 38.000 -0.307 0.000 1.044 146 I HN 0.035 nan 8.210 nan 0.000 0.408 147 V N 0.523 120.414 119.914 -0.039 0.000 2.343 147 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 147 V C 2.465 178.588 176.094 0.048 0.000 1.051 147 V CA 2.116 64.437 62.300 0.034 0.000 1.036 147 V CB -0.649 31.231 31.823 0.095 0.000 0.654 147 V HN 0.481 nan 8.190 nan 0.000 0.451 148 E N 0.291 120.509 120.200 0.031 0.000 2.051 148 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 148 E C 2.246 178.908 176.600 0.103 0.000 0.991 148 E CA 1.447 57.878 56.400 0.052 0.000 0.799 148 E CB -0.258 29.463 29.700 0.034 0.000 0.748 148 E HN 0.557 nan 8.360 nan 0.000 0.449 149 A N 1.001 123.868 122.820 0.078 0.000 1.877 149 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 149 A C 2.191 179.860 177.584 0.142 0.000 1.186 149 A CA 1.410 53.520 52.037 0.122 0.000 0.620 149 A CB -0.662 18.321 19.000 -0.028 0.000 0.822 149 A HN 0.347 nan 8.150 nan 0.000 0.443 150 I N -0.377 120.243 120.570 0.083 0.000 2.163 150 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 150 I C 2.460 178.724 176.117 0.246 0.000 1.085 150 I CA 1.241 62.629 61.300 0.146 0.000 1.347 150 I CB -0.350 37.737 38.000 0.144 0.000 1.044 150 I HN 0.317 nan 8.210 nan 0.000 0.408 151 L N -0.104 121.262 121.223 0.238 0.000 1.994 151 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 151 L C 2.676 179.781 176.870 0.391 0.000 1.071 151 L CA 1.760 56.793 54.840 0.322 0.000 0.745 151 L CB -1.018 41.207 42.059 0.277 0.000 0.892 151 L HN 0.273 nan 8.230 nan 0.000 0.431 152 T N -1.936 112.798 114.554 0.301 0.000 2.652 152 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 152 T C 1.760 176.581 174.700 0.202 0.000 1.039 152 T CA 1.301 63.544 62.100 0.239 0.000 1.153 152 T CB -0.498 68.480 68.868 0.183 0.000 0.863 152 T HN 0.411 nan 8.240 nan 0.000 0.428 153 H N 1.197 120.336 119.070 0.115 0.000 2.489 153 H HA -0.009 4.547 4.556 0.000 0.000 0.293 153 H C 2.367 177.751 175.328 0.094 0.000 1.066 153 H CA 1.370 57.469 56.048 0.084 0.000 1.305 153 H CB -0.020 29.785 29.762 0.072 0.000 1.386 153 H HN 0.443 nan 8.280 nan 0.000 0.551 154 S N -0.918 114.954 115.700 0.288 0.000 2.631 154 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 154 S C 1.617 176.318 174.600 0.169 0.000 0.958 154 S CA 0.376 58.729 58.200 0.255 0.000 0.920 154 S CB 0.484 63.874 63.200 0.317 0.000 0.776 154 S HN 0.586 nan 8.310 nan 0.000 0.517 155 G N 0.458 109.279 108.800 0.034 0.000 2.184 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 155 G C -0.204 174.381 174.900 -0.524 0.000 0.995 155 G CA -0.243 44.666 45.100 -0.317 0.000 0.651 155 G HN 0.512 nan 8.290 nan 0.000 0.511 156 F N 2.540 122.540 119.950 0.083 0.000 2.389 156 F HA 0.394 4.920 4.527 -0.000 0.000 0.327 156 F C -1.869 174.087 175.800 0.260 0.000 1.204 156 F CA -2.694 55.389 58.000 0.140 0.000 1.209 156 F CB 1.155 40.248 39.000 0.154 0.000 1.460 156 F HN -0.144 nan 8.300 nan 0.000 0.537 157 P HA 0.127 nan 4.420 nan 0.000 0.261 157 P C -0.238 177.232 177.300 0.284 0.000 1.165 157 P CA 0.619 63.846 63.100 0.211 0.000 0.759 157 P CB 1.122 32.891 31.700 0.114 0.000 0.772 158 A N 2.696 125.622 122.820 0.176 0.000 2.588 158 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 158 A C -1.184 176.407 177.584 0.011 0.000 1.136 158 A CA -0.623 51.451 52.037 0.062 0.000 0.681 158 A CB 1.437 20.346 19.000 -0.151 0.000 1.282 158 A HN 0.338 nan 8.150 nan 0.000 0.421 159 K N 0.393 120.770 120.400 -0.038 0.000 2.450 159 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 159 K C -1.796 174.781 176.600 -0.038 0.000 0.953 159 K CA -0.198 56.080 56.287 -0.016 0.000 0.844 159 K CB 1.560 34.063 32.500 0.006 0.000 1.103 159 K HN 0.523 nan 8.250 nan 0.000 0.429 160 V N 4.335 124.239 119.914 -0.017 0.000 2.417 160 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 160 V C -0.241 175.861 176.094 0.014 0.000 1.024 160 V CA -0.579 61.718 62.300 -0.005 0.000 0.861 160 V CB 1.425 33.248 31.823 -0.001 0.000 0.985 160 V HN 0.990 nan 8.190 nan 0.000 0.436 161 T N 1.696 116.275 114.554 0.040 0.000 2.924 161 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 161 T C -0.526 174.086 174.700 -0.147 0.000 1.045 161 T CA -0.783 61.293 62.100 -0.040 0.000 1.015 161 T CB 1.923 70.799 68.868 0.012 0.000 1.103 161 T HN 0.754 nan 8.240 nan 0.000 0.496 162 V N -0.351 119.324 119.914 -0.399 0.000 2.628 162 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 162 V C -0.894 174.734 176.094 -0.776 0.000 1.045 162 V CA -0.743 61.324 62.300 -0.389 0.000 0.905 162 V CB 1.270 32.968 31.823 -0.208 0.000 0.997 162 V HN 1.131 nan 8.190 nan 0.000 0.436 163 H N 1.287 120.288 119.070 -0.115 0.000 2.990 163 H HA 0.357 4.913 4.556 0.000 0.000 0.343 163 H C -1.787 173.465 175.328 -0.127 0.000 1.270 163 H CA -0.685 55.287 56.048 -0.127 0.000 1.118 163 H CB 1.733 31.496 29.762 0.002 0.000 1.861 163 H HN 0.777 nan 8.280 nan 0.000 0.544 164 W N 2.219 123.645 121.300 0.211 0.000 2.367 164 W HA 0.276 4.936 4.660 -0.000 0.000 0.329 164 W C 0.296 176.924 176.519 0.181 0.000 1.066 164 W CA -0.001 57.430 57.345 0.144 0.000 1.435 164 W CB 0.341 29.860 29.460 0.098 0.000 1.296 164 W HN 0.343 nan 8.180 nan 0.000 0.401 165 H N 3.777 123.002 119.070 0.258 0.000 3.240 165 H HA 0.074 4.630 4.556 -0.000 0.000 0.329 165 H C -0.015 175.345 175.328 0.053 0.000 1.024 165 H CA -0.695 55.409 56.048 0.092 0.000 1.487 165 H CB 0.793 30.540 29.762 -0.025 0.000 1.909 165 H HN 0.521 nan 8.280 nan 0.000 0.465 166 K N 3.372 123.581 120.400 -0.320 0.000 3.077 166 K HA -0.267 4.053 4.320 -0.000 0.000 0.264 166 K C 0.772 177.321 176.600 -0.085 0.000 1.008 166 K CA 0.994 57.117 56.287 -0.273 0.000 0.740 166 K CB -1.412 30.819 32.500 -0.448 0.000 1.273 166 K HN 1.120 nan 8.250 nan 0.000 0.477 167 G N -1.054 107.770 108.800 0.041 0.000 2.826 167 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 167 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 167 G C -0.427 174.638 174.900 0.275 0.000 1.296 167 G CA -0.109 45.076 45.100 0.141 0.000 1.001 167 G HN 0.195 nan 8.290 nan 0.000 0.576 168 T N 1.684 116.349 114.554 0.185 0.000 2.771 168 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 168 T C -0.453 174.310 174.700 0.104 0.000 0.982 168 T CA 0.379 62.563 62.100 0.140 0.000 0.978 168 T CB 1.603 70.526 68.868 0.091 0.000 0.930 168 T HN 0.673 nan 8.240 nan 0.000 0.447 169 T N 4.290 118.921 114.554 0.129 0.000 2.841 169 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 169 T C -0.373 174.458 174.700 0.218 0.000 0.991 169 T CA -0.650 61.553 62.100 0.172 0.000 0.966 169 T CB 0.629 69.629 68.868 0.221 0.000 0.962 169 T HN 0.349 nan 8.240 nan 0.000 0.438 170 L N 3.919 125.265 121.223 0.205 0.000 2.257 170 L HA 0.517 4.857 4.340 -0.000 0.000 0.290 170 L C 0.127 177.151 176.870 0.257 0.000 1.044 170 L CA -0.580 54.383 54.840 0.205 0.000 0.810 170 L CB 1.171 43.339 42.059 0.181 0.000 1.193 170 L HN 0.527 nan 8.230 nan 0.000 0.425 171 M N 5.202 124.990 119.600 0.314 0.000 2.120 171 M HA 0.424 4.904 4.480 -0.000 0.000 0.354 171 M C -0.859 175.481 176.300 0.067 0.000 1.287 171 M CA -0.129 55.327 55.300 0.260 0.000 1.103 171 M CB 0.665 33.462 32.600 0.329 0.000 1.623 171 M HN 0.470 nan 8.290 nan 0.000 0.471 172 I N 5.381 125.916 120.570 -0.057 0.000 2.359 172 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 172 I C -0.647 175.313 176.117 -0.262 0.000 1.018 172 I CA -0.709 60.475 61.300 -0.194 0.000 1.173 172 I CB 1.176 39.031 38.000 -0.242 0.000 1.326 172 I HN 0.522 nan 8.210 nan 0.000 0.462 173 K N 7.382 127.643 120.400 -0.233 0.000 2.404 173 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 173 K C -1.043 175.492 176.600 -0.108 0.000 1.026 173 K CA -0.278 55.933 56.287 -0.127 0.000 0.951 173 K CB 0.322 32.795 32.500 -0.045 0.000 1.203 173 K HN 0.203 nan 8.250 nan 0.000 0.446 174 F N 1.832 121.848 119.950 0.110 0.000 2.410 174 F HA 0.167 4.694 4.527 -0.000 0.000 0.334 174 F C 0.950 176.801 175.800 0.085 0.000 1.134 174 F CA -0.223 57.845 58.000 0.114 0.000 1.227 174 F CB 0.625 39.714 39.000 0.148 0.000 1.194 174 F HN 0.467 nan 8.300 nan 0.000 0.571 175 D N 1.151 121.726 120.400 0.292 0.000 2.399 175 D HA -0.012 4.628 4.640 -0.000 0.000 0.241 175 D C 1.142 177.532 176.300 0.149 0.000 1.133 175 D CA 0.057 54.157 54.000 0.166 0.000 0.890 175 D CB 0.679 41.552 40.800 0.122 0.000 1.201 175 D HN 0.515 nan 8.370 nan 0.000 0.432 176 E N 1.055 121.314 120.200 0.099 0.000 2.171 176 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 176 E C 1.591 178.225 176.600 0.057 0.000 0.997 176 E CA 1.771 58.217 56.400 0.076 0.000 0.810 176 E CB -0.159 29.572 29.700 0.051 0.000 0.738 176 E HN 0.411 nan 8.360 nan 0.000 0.467 177 S N -0.896 114.832 115.700 0.047 0.000 2.383 177 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 177 S C 2.124 176.729 174.600 0.007 0.000 1.030 177 S CA 1.353 59.566 58.200 0.020 0.000 1.002 177 S CB -0.793 62.414 63.200 0.012 0.000 0.829 177 S HN 0.137 nan 8.310 nan 0.000 0.467 178 V N 2.215 122.147 119.914 0.030 0.000 2.295 178 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 178 V C 2.579 178.659 176.094 -0.023 0.000 1.049 178 V CA 1.551 63.847 62.300 -0.008 0.000 1.024 178 V CB -0.718 31.128 31.823 0.038 0.000 0.648 178 V HN 0.457 nan 8.190 nan 0.000 0.447 179 I N 0.674 121.255 120.570 0.017 0.000 2.252 179 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 179 I C 2.712 178.836 176.117 0.012 0.000 1.102 179 I CA 1.853 63.166 61.300 0.021 0.000 1.385 179 I CB -1.749 36.295 38.000 0.073 0.000 1.064 179 I HN 0.299 nan 8.210 nan 0.000 0.414 180 A N 0.871 123.699 122.820 0.013 0.000 1.902 180 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 180 A C 2.565 180.144 177.584 -0.009 0.000 1.181 180 A CA 1.633 53.672 52.037 0.004 0.000 0.623 180 A CB -0.649 18.354 19.000 0.005 0.000 0.818 180 A HN 0.338 nan 8.150 nan 0.000 0.443 181 R N -0.269 120.217 120.500 -0.022 0.000 2.075 181 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 181 R C 1.780 178.060 176.300 -0.033 0.000 1.126 181 R CA 2.073 58.150 56.100 -0.038 0.000 0.963 181 R CB -0.555 29.704 30.300 -0.069 0.000 0.858 181 R HN 0.531 nan 8.270 nan 0.000 0.435 182 D N 0.163 120.547 120.400 -0.027 0.000 2.104 182 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 182 D C 1.775 178.069 176.300 -0.009 0.000 0.994 182 D CA 1.653 55.645 54.000 -0.015 0.000 0.830 182 D CB 0.194 40.981 40.800 -0.021 0.000 0.959 182 D HN 0.216 nan 8.370 nan 0.000 0.452 183 K N -0.167 120.230 120.400 -0.004 0.000 2.057 183 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 183 K C 2.102 178.700 176.600 -0.004 0.000 1.049 183 K CA 1.104 57.392 56.287 0.001 0.000 0.931 183 K CB -0.130 32.373 32.500 0.006 0.000 0.714 183 K HN 0.098 nan 8.250 nan 0.000 0.440 184 A N 0.956 123.771 122.820 -0.008 0.000 2.121 184 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 184 A C 1.853 179.430 177.584 -0.012 0.000 1.154 184 A CA 1.054 53.085 52.037 -0.010 0.000 0.679 184 A CB -0.410 18.581 19.000 -0.014 0.000 0.795 184 A HN 0.178 nan 8.150 nan 0.000 0.458 185 L N -0.426 120.789 121.223 -0.013 0.000 2.529 185 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 185 L C -0.214 176.651 176.870 -0.008 0.000 1.113 185 L CA -0.366 54.466 54.840 -0.013 0.000 0.861 185 L CB -0.278 41.772 42.059 -0.014 0.000 1.012 185 L HN 0.177 nan 8.230 nan 0.000 0.461 186 D N 1.665 122.062 120.400 -0.005 0.000 2.472 186 D HA 0.256 4.896 4.640 -0.000 0.000 0.237 186 D C 0.872 177.170 176.300 -0.003 0.000 1.141 186 D CA 1.261 55.259 54.000 -0.003 0.000 0.875 186 D CB 0.837 41.637 40.800 -0.000 0.000 1.192 186 D HN 0.252 nan 8.370 nan 0.000 0.450 187 G N 0.029 108.827 108.800 -0.003 0.000 3.026 187 G HA2 0.385 4.345 3.960 -0.000 0.000 0.252 187 G HA3 0.385 4.345 3.960 -0.000 0.000 0.252 187 G C 0.050 174.947 174.900 -0.004 0.000 1.070 187 G CA 0.176 45.275 45.100 -0.003 0.000 1.183 187 G HN 0.827 nan 8.290 nan 0.000 0.571 188 R N 0.000 120.498 120.500 -0.004 0.000 2.786 188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 188 R CA 0.000 nan 56.100 nan 0.000 0.921 188 R CB 0.000 nan 30.300 nan 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535