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 2rhm_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQTPALIIV TGHPATGKTT LSQALATGLR LPLLSKDAFK EVXFDGLGWS DATA SEQUENCE DREWSRRVGA TAIXXLYHTA ATILQSGQSL IXESNFRVDL DTERXQNLHT DATA SEQUENCE IAPFTPIQIR CVASGDVLVE RILSRIAQGA XXXXXXXXRS PADLELVRSR DATA SEQUENCE GDIPPLPLGG PLLTVDTTFP EQIDXNAIVQ WVRQHLQSGT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 T N 4.539 119.095 114.554 0.002 0.000 2.902 3 T HA 0.333 4.683 4.350 0.001 0.000 0.301 3 T C -2.115 172.600 174.700 0.025 0.000 1.012 3 T CA -0.120 61.983 62.100 0.006 0.000 1.151 3 T CB 0.181 69.052 68.868 0.005 0.000 0.946 3 T HN 0.392 nan 8.240 nan 0.000 0.542 4 P HA 0.399 nan 4.420 nan 0.000 0.274 4 P C -1.035 176.315 177.300 0.084 0.000 1.231 4 P CA -0.669 62.459 63.100 0.046 0.000 0.790 4 P CB 0.623 32.347 31.700 0.040 0.000 0.951 5 A N 2.437 125.294 122.820 0.060 0.000 2.327 5 A HA 0.474 4.794 4.320 0.001 0.000 0.283 5 A C -0.598 177.005 177.584 0.031 0.000 1.127 5 A CA -0.448 51.631 52.037 0.069 0.000 0.810 5 A CB -0.051 18.971 19.000 0.037 0.000 1.066 5 A HN 0.547 nan 8.150 nan 0.000 0.492 6 L N 3.597 124.827 121.223 0.012 0.000 2.294 6 L HA 0.570 4.910 4.340 0.001 0.000 0.283 6 L C -0.897 175.902 176.870 -0.119 0.000 1.015 6 L CA -0.212 54.525 54.840 -0.171 0.000 0.831 6 L CB 0.589 42.287 42.059 -0.601 0.000 1.217 6 L HN 0.555 nan 8.230 nan 0.000 0.420 7 I N 6.519 127.036 120.570 -0.087 0.000 2.304 7 I HA 0.319 4.489 4.170 0.001 0.000 0.291 7 I C -0.287 175.792 176.117 -0.063 0.000 1.018 7 I CA -0.097 61.181 61.300 -0.038 0.000 1.260 7 I CB 0.873 38.876 38.000 0.006 0.000 1.390 7 I HN 0.488 nan 8.210 nan 0.000 0.475 8 I N 7.302 127.831 120.570 -0.068 0.000 2.312 8 I HA 0.248 4.418 4.170 0.001 0.000 0.290 8 I C -0.418 175.715 176.117 0.027 0.000 1.008 8 I CA -0.617 60.635 61.300 -0.081 0.000 1.226 8 I CB 1.291 39.152 38.000 -0.232 0.000 1.371 8 I HN 0.206 nan 8.210 nan 0.000 0.468 9 V N 5.497 125.472 119.914 0.103 0.000 2.328 9 V HA 0.365 4.486 4.120 0.001 0.000 0.278 9 V C 0.223 176.403 176.094 0.144 0.000 1.021 9 V CA -0.264 62.087 62.300 0.085 0.000 0.838 9 V CB 1.202 33.049 31.823 0.041 0.000 0.999 9 V HN 0.759 nan 8.190 nan 0.000 0.447 10 T N 3.113 117.735 114.554 0.114 0.000 2.940 10 T HA 0.926 5.276 4.350 0.001 0.000 0.288 10 T C -0.173 174.522 174.700 -0.008 0.000 1.045 10 T CA 0.208 62.378 62.100 0.117 0.000 1.018 10 T CB 1.839 70.840 68.868 0.221 0.000 1.151 10 T HN 1.245 nan 8.240 nan 0.000 0.529 11 G N 1.522 110.281 108.800 -0.067 0.000 2.358 11 G HA2 0.315 4.275 3.960 0.001 0.000 0.303 11 G HA3 0.315 4.275 3.960 0.001 0.000 0.303 11 G C -1.517 173.310 174.900 -0.121 0.000 1.537 11 G CA -0.878 44.158 45.100 -0.106 0.000 0.928 11 G HN 0.817 nan 8.290 nan 0.000 0.656 12 H N 0.283 119.336 119.070 -0.027 0.000 2.745 12 H HA 0.273 4.829 4.556 0.001 0.000 0.373 12 H C -1.862 173.440 175.328 -0.043 0.000 1.226 12 H CA -0.664 55.363 56.048 -0.035 0.000 1.435 12 H CB 0.640 30.385 29.762 -0.028 0.000 1.461 12 H HN 0.173 nan 8.280 nan 0.000 0.616 13 P HA -0.016 nan 4.420 nan 0.000 0.264 13 P C 0.236 177.547 177.300 0.019 0.000 1.183 13 P CA 1.481 64.600 63.100 0.031 0.000 0.763 13 P CB 0.367 32.076 31.700 0.015 0.000 0.807 14 A N 2.199 125.019 122.820 0.000 0.000 3.201 14 A HA -0.218 4.102 4.320 0.001 0.000 0.260 14 A C 1.470 179.046 177.584 -0.013 0.000 1.222 14 A CA 1.767 53.799 52.037 -0.009 0.000 1.124 14 A CB -2.954 16.037 19.000 -0.014 0.000 1.155 14 A HN 0.588 nan 8.150 nan 0.000 0.924 15 T N -3.122 111.430 114.554 -0.004 0.000 3.160 15 T HA 0.430 4.780 4.350 0.001 0.000 0.257 15 T C 2.325 177.011 174.700 -0.024 0.000 1.147 15 T CA 1.631 63.723 62.100 -0.012 0.000 1.064 15 T CB 0.121 68.989 68.868 -0.000 0.000 0.949 15 T HN 2.474 nan 8.240 nan 0.000 0.526 16 G N 2.359 111.146 108.800 -0.022 0.000 2.176 16 G HA2 -0.322 3.638 3.960 0.001 0.000 0.232 16 G HA3 -0.322 3.638 3.960 0.001 0.000 0.232 16 G C 0.797 175.684 174.900 -0.021 0.000 0.986 16 G CA 0.354 45.441 45.100 -0.021 0.000 0.643 16 G HN 0.725 nan 8.290 nan 0.000 0.522 17 K N -0.182 120.203 120.400 -0.024 0.000 2.152 17 K HA -0.057 4.263 4.320 0.001 0.000 0.206 17 K C 2.128 178.713 176.600 -0.025 0.000 1.048 17 K CA 2.015 58.286 56.287 -0.026 0.000 0.933 17 K CB -0.665 31.813 32.500 -0.036 0.000 0.721 17 K HN 0.293 nan 8.250 nan 0.000 0.447 18 T N 1.197 115.735 114.554 -0.026 0.000 2.643 18 T HA -0.128 4.223 4.350 0.001 0.000 0.264 18 T C 1.994 176.688 174.700 -0.011 0.000 1.045 18 T CA 2.011 64.098 62.100 -0.021 0.000 1.155 18 T CB -0.643 68.215 68.868 -0.017 0.000 0.863 18 T HN 0.362 nan 8.240 nan 0.000 0.420 19 T N 2.339 116.888 114.554 -0.007 0.000 2.684 19 T HA -0.004 4.346 4.350 0.001 0.000 0.267 19 T C 1.967 176.668 174.700 0.001 0.000 1.036 19 T CA 0.943 63.042 62.100 -0.002 0.000 1.148 19 T CB -0.526 68.341 68.868 -0.001 0.000 0.863 19 T HN 0.177 nan 8.240 nan 0.000 0.436 20 L N 1.296 122.518 121.223 -0.002 0.000 2.046 20 L HA -0.143 4.198 4.340 0.001 0.000 0.208 20 L C 2.723 179.598 176.870 0.008 0.000 1.077 20 L CA 1.739 56.580 54.840 0.002 0.000 0.747 20 L CB -0.444 41.612 42.059 -0.005 0.000 0.896 20 L HN 0.376 nan 8.230 nan 0.000 0.432 21 S N -1.221 114.480 115.700 0.002 0.000 2.382 21 S HA -0.260 4.211 4.470 0.001 0.000 0.228 21 S C 1.825 176.429 174.600 0.007 0.000 1.027 21 S CA 1.230 59.433 58.200 0.005 0.000 0.991 21 S CB -0.520 62.676 63.200 -0.008 0.000 0.823 21 S HN 0.588 nan 8.310 nan 0.000 0.469 22 Q N 1.156 120.959 119.800 0.006 0.000 2.119 22 Q HA 0.092 4.432 4.340 0.001 0.000 0.201 22 Q C 2.601 178.610 176.000 0.014 0.000 0.972 22 Q CA 1.361 57.170 55.803 0.010 0.000 0.847 22 Q CB -0.524 28.219 28.738 0.009 0.000 0.903 22 Q HN 0.780 nan 8.270 nan 0.000 0.433 23 A N 0.761 123.591 122.820 0.016 0.000 1.898 23 A HA -0.136 4.184 4.320 0.001 0.000 0.216 23 A C 2.038 179.638 177.584 0.027 0.000 1.181 23 A CA 0.965 53.014 52.037 0.020 0.000 0.620 23 A CB -0.591 18.421 19.000 0.020 0.000 0.819 23 A HN 0.280 nan 8.150 nan 0.000 0.442 24 L N -0.841 120.400 121.223 0.030 0.000 2.046 24 L HA -0.199 4.141 4.340 0.001 0.000 0.208 24 L C 3.107 179.994 176.870 0.030 0.000 1.077 24 L CA 1.062 55.925 54.840 0.038 0.000 0.747 24 L CB -0.536 41.550 42.059 0.044 0.000 0.896 24 L HN 0.456 nan 8.230 nan 0.000 0.432 25 A N -0.977 121.856 122.820 0.022 0.000 1.873 25 A HA -0.229 4.091 4.320 0.001 0.000 0.215 25 A C 2.422 180.018 177.584 0.019 0.000 1.186 25 A CA 2.383 54.430 52.037 0.018 0.000 0.616 25 A CB -0.908 18.101 19.000 0.015 0.000 0.823 25 A HN 0.343 nan 8.150 nan 0.000 0.442 26 T N -1.005 113.560 114.554 0.019 0.000 2.857 26 T HA 0.025 4.375 4.350 0.001 0.000 0.266 26 T C 1.805 176.517 174.700 0.020 0.000 1.048 26 T CA 1.835 63.946 62.100 0.018 0.000 1.139 26 T CB -0.490 68.388 68.868 0.017 0.000 0.874 26 T HN 0.488 nan 8.240 nan 0.000 0.455 27 G N 0.623 109.437 108.800 0.024 0.000 2.403 27 G HA2 0.007 3.968 3.960 0.001 0.000 0.216 27 G HA3 0.007 3.968 3.960 0.001 0.000 0.216 27 G C 1.355 176.270 174.900 0.026 0.000 1.154 27 G CA 0.410 45.526 45.100 0.027 0.000 0.784 27 G HN 0.534 nan 8.290 nan 0.000 0.538 28 L N -1.314 119.925 121.223 0.027 0.000 2.585 28 L HA 0.350 4.690 4.340 0.001 0.000 0.226 28 L C 1.324 178.204 176.870 0.017 0.000 1.113 28 L CA -0.249 54.605 54.840 0.024 0.000 0.876 28 L CB 0.266 42.342 42.059 0.028 0.000 1.072 28 L HN 0.134 nan 8.230 nan 0.000 0.468 29 R N 1.456 121.966 120.500 0.016 0.000 3.209 29 R HA -0.155 4.185 4.340 0.001 0.000 0.252 29 R C -1.159 175.149 176.300 0.012 0.000 0.958 29 R CA 0.203 56.311 56.100 0.013 0.000 0.651 29 R CB -1.356 28.951 30.300 0.011 0.000 1.142 29 R HN 0.293 nan 8.270 nan 0.000 0.441 30 L N 0.808 122.039 121.223 0.012 0.000 2.323 30 L HA 0.654 4.995 4.340 0.001 0.000 0.265 30 L C -1.998 174.878 176.870 0.010 0.000 1.012 30 L CA -2.478 52.368 54.840 0.009 0.000 0.820 30 L CB 1.948 44.011 42.059 0.007 0.000 1.334 30 L HN 0.040 nan 8.230 nan 0.000 0.427 31 P HA 0.198 nan 4.420 nan 0.000 0.271 31 P C -1.197 176.107 177.300 0.008 0.000 1.218 31 P CA -0.298 62.810 63.100 0.013 0.000 0.780 31 P CB 0.718 32.426 31.700 0.014 0.000 0.901 32 L N 3.494 124.727 121.223 0.017 0.000 2.381 32 L HA 0.457 4.798 4.340 0.001 0.000 0.274 32 L C -1.529 175.348 176.870 0.011 0.000 0.988 32 L CA -0.311 54.531 54.840 0.003 0.000 0.824 32 L CB 1.004 43.068 42.059 0.007 0.000 1.263 32 L HN 0.189 nan 8.230 nan 0.000 0.410 33 L N 4.465 125.654 121.223 -0.058 0.000 2.316 33 L HA 0.559 4.899 4.340 0.001 0.000 0.280 33 L C -0.125 176.557 176.870 -0.314 0.000 1.006 33 L CA -0.388 54.350 54.840 -0.171 0.000 0.836 33 L CB 1.649 43.580 42.059 -0.213 0.000 1.221 33 L HN 0.695 nan 8.230 nan 0.000 0.418 34 S N 2.521 118.012 115.700 -0.349 0.000 2.454 34 S HA 0.246 4.716 4.470 0.001 0.000 0.306 34 S C 0.830 175.165 174.600 -0.442 0.000 1.100 34 S CA -0.676 57.342 58.200 -0.304 0.000 1.087 34 S CB 1.777 64.906 63.200 -0.118 0.000 1.019 34 S HN 0.750 nan 8.310 nan 0.000 0.480 35 K N 3.140 123.294 120.400 -0.411 0.000 2.009 35 K HA -0.158 4.163 4.320 0.001 0.000 0.210 35 K C 0.750 177.253 176.600 -0.163 0.000 1.049 35 K CA 2.189 58.272 56.287 -0.341 0.000 0.929 35 K CB -0.251 32.057 32.500 -0.320 0.000 0.714 35 K HN 0.671 nan 8.250 nan 0.000 0.440 36 D N 0.220 120.549 120.400 -0.118 0.000 2.117 36 D HA -0.144 4.496 4.640 0.001 0.000 0.197 36 D C 1.775 178.093 176.300 0.031 0.000 0.987 36 D CA 1.360 55.342 54.000 -0.030 0.000 0.829 36 D CB -0.254 40.534 40.800 -0.021 0.000 0.961 36 D HN 0.386 nan 8.370 nan 0.000 0.460 37 A N 0.369 123.219 122.820 0.050 0.000 1.902 37 A HA -0.165 4.155 4.320 0.001 0.000 0.217 37 A C 1.981 179.702 177.584 0.228 0.000 1.181 37 A CA 0.954 53.070 52.037 0.132 0.000 0.623 37 A CB -0.807 18.285 19.000 0.153 0.000 0.818 37 A HN 0.097 nan 8.150 nan 0.000 0.443 38 F N 0.345 120.248 119.950 -0.077 0.000 2.146 38 F HA -0.064 4.464 4.527 0.001 0.000 0.298 38 F C 2.235 177.938 175.800 -0.161 0.000 1.096 38 F CA 1.255 59.196 58.000 -0.099 0.000 1.275 38 F CB -0.646 38.292 39.000 -0.102 0.000 1.008 38 F HN 0.182 nan 8.300 nan 0.000 0.480 39 K N 0.198 120.595 120.400 -0.004 0.000 2.063 39 K HA -0.211 4.109 4.320 0.001 0.000 0.208 39 K C 1.907 178.330 176.600 -0.294 0.000 1.048 39 K CA 1.836 57.948 56.287 -0.292 0.000 0.928 39 K CB -0.312 32.040 32.500 -0.246 0.000 0.713 39 K HN 0.324 nan 8.250 nan 0.000 0.442 40 E N 0.524 120.729 120.200 0.008 0.000 2.110 40 E HA -0.102 4.249 4.350 0.001 0.000 0.193 40 E C 0.869 177.520 176.600 0.084 0.000 0.988 40 E CA 0.520 57.007 56.400 0.144 0.000 0.804 40 E CB 0.043 29.823 29.700 0.132 0.000 0.745 40 E HN -0.013 nan 8.360 nan 0.000 0.458 44 D N 0.617 121.168 120.400 0.252 0.000 2.178 44 D HA -0.012 4.628 4.640 0.001 0.000 0.201 44 D C 2.328 178.695 176.300 0.112 0.000 0.980 44 D CA 1.758 55.847 54.000 0.149 0.000 0.842 44 D CB -0.367 40.493 40.800 0.100 0.000 0.948 44 D HN 0.442 nan 8.370 nan 0.000 0.472 45 G N -0.560 108.303 108.800 0.105 0.000 2.595 45 G HA2 0.041 4.002 3.960 0.001 0.000 0.213 45 G HA3 0.041 4.002 3.960 0.001 0.000 0.213 45 G C 1.503 176.464 174.900 0.101 0.000 1.141 45 G CA -0.049 45.098 45.100 0.077 0.000 0.806 45 G HN 0.236 nan 8.290 nan 0.000 0.530 46 L N -0.529 120.797 121.223 0.172 0.000 2.672 46 L HA 0.414 4.754 4.340 0.001 0.000 0.236 46 L C 1.303 178.277 176.870 0.173 0.000 1.092 46 L CA 0.363 55.324 54.840 0.202 0.000 0.887 46 L CB 0.258 42.540 42.059 0.372 0.000 1.168 46 L HN 0.387 nan 8.230 nan 0.000 0.502 47 G N -0.715 108.232 108.800 0.244 0.000 2.631 47 G HA2 -0.190 3.771 3.960 0.001 0.000 0.504 47 G HA3 -0.190 3.771 3.960 0.001 0.000 0.504 47 G C -1.189 173.893 174.900 0.302 0.000 1.306 47 G CA -0.464 44.737 45.100 0.168 0.000 0.897 47 G HN -0.038 nan 8.290 nan 0.000 0.520 48 W N -1.235 120.121 121.300 0.094 0.000 2.850 48 W HA 0.910 5.570 4.660 0.001 0.000 0.349 48 W C 0.721 177.180 176.519 -0.099 0.000 1.133 48 W CA 0.070 57.469 57.345 0.090 0.000 1.117 48 W CB 1.758 31.192 29.460 -0.044 0.000 1.442 48 W HN 1.601 nan 8.180 nan 0.000 0.575 49 S N -0.541 115.147 115.700 -0.020 0.000 3.725 49 S HA 0.243 4.713 4.470 0.001 0.000 0.307 49 S C -1.304 173.330 174.600 0.057 0.000 1.149 49 S CA 0.071 58.230 58.200 -0.069 0.000 1.207 49 S CB -0.277 62.776 63.200 -0.245 0.000 1.611 49 S HN 0.715 nan 8.310 nan 0.000 0.592 50 D N 1.248 121.692 120.400 0.073 0.000 2.400 50 D HA 0.367 5.008 4.640 0.001 0.000 0.238 50 D C 1.103 177.502 176.300 0.164 0.000 1.157 50 D CA 0.418 54.474 54.000 0.094 0.000 0.889 50 D CB 0.264 41.108 40.800 0.074 0.000 1.199 50 D HN 0.688 nan 8.370 nan 0.000 0.436 51 R N 0.986 121.553 120.500 0.111 0.000 2.341 51 R HA -0.120 4.220 4.340 0.001 0.000 0.213 51 R C 1.676 178.051 176.300 0.125 0.000 1.082 51 R CA 1.306 57.473 56.100 0.111 0.000 1.017 51 R CB -1.167 29.168 30.300 0.059 0.000 0.860 51 R HN 0.671 nan 8.270 nan 0.000 0.473 52 E N -0.486 119.797 120.200 0.139 0.000 2.152 52 E HA -0.130 4.220 4.350 0.001 0.000 0.192 52 E C 1.745 178.454 176.600 0.182 0.000 0.983 52 E CA 0.751 57.228 56.400 0.128 0.000 0.818 52 E CB -0.249 29.520 29.700 0.115 0.000 0.758 52 E HN 0.812 nan 8.360 nan 0.000 0.467 53 W N 1.063 122.405 121.300 0.070 0.000 2.333 53 W HA -0.226 4.434 4.660 0.000 0.000 0.316 53 W C 2.248 178.870 176.519 0.171 0.000 1.215 53 W CA 1.820 59.227 57.345 0.104 0.000 1.278 53 W CB -0.484 29.041 29.460 0.109 0.000 1.154 53 W HN 0.056 nan 8.180 nan 0.000 0.486 54 S N 0.611 116.411 115.700 0.167 0.000 2.387 54 S HA -0.277 4.194 4.470 0.001 0.000 0.230 54 S C 2.066 176.667 174.600 0.003 0.000 1.035 54 S CA 1.831 60.139 58.200 0.181 0.000 1.014 54 S CB -0.521 62.817 63.200 0.230 0.000 0.836 54 S HN 0.381 nan 8.310 nan 0.000 0.466 55 R N 0.074 120.575 120.500 0.001 0.000 2.073 55 R HA 0.018 4.358 4.340 0.001 0.000 0.234 55 R C 2.462 178.702 176.300 -0.099 0.000 1.134 55 R CA 1.256 57.340 56.100 -0.027 0.000 0.952 55 R CB -0.111 30.195 30.300 0.009 0.000 0.850 55 R HN 0.244 nan 8.270 nan 0.000 0.433 56 R N -0.047 120.367 120.500 -0.144 0.000 2.115 56 R HA -0.040 4.301 4.340 0.001 0.000 0.230 56 R C 2.200 178.283 176.300 -0.363 0.000 1.111 56 R CA 0.817 56.796 56.100 -0.202 0.000 0.976 56 R CB -0.833 29.381 30.300 -0.143 0.000 0.870 56 R HN 0.179 nan 8.270 nan 0.000 0.445 57 V N 0.376 119.936 119.914 -0.590 0.000 2.358 57 V HA -0.137 3.984 4.120 0.001 0.000 0.246 57 V C 2.410 178.268 176.094 -0.393 0.000 1.047 57 V CA 2.047 63.951 62.300 -0.660 0.000 1.035 57 V CB -1.022 30.204 31.823 -0.995 0.000 0.658 57 V HN 0.421 nan 8.190 nan 0.000 0.452 58 G N -0.349 108.290 108.800 -0.268 0.000 2.418 58 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 58 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 58 G C 1.771 176.598 174.900 -0.121 0.000 1.158 58 G CA 1.020 46.022 45.100 -0.163 0.000 0.771 58 G HN 0.600 nan 8.290 nan 0.000 0.545 59 A N 0.202 122.957 122.820 -0.108 0.000 1.933 59 A HA 0.000 4.321 4.320 0.001 0.000 0.218 59 A C 2.521 180.077 177.584 -0.046 0.000 1.175 59 A CA 2.419 54.421 52.037 -0.058 0.000 0.628 59 A CB -0.807 18.163 19.000 -0.051 0.000 0.814 59 A HN 0.301 nan 8.150 nan 0.000 0.444 60 T N 0.087 114.585 114.554 -0.094 0.000 2.857 60 T HA 0.090 4.440 4.350 0.001 0.000 0.266 60 T C 2.217 176.904 174.700 -0.021 0.000 1.048 60 T CA 1.239 63.297 62.100 -0.070 0.000 1.139 60 T CB -0.352 68.437 68.868 -0.131 0.000 0.874 60 T HN 0.574 nan 8.240 nan 0.000 0.455 61 A N 1.111 123.902 122.820 -0.048 0.000 1.902 61 A HA 0.080 4.400 4.320 0.001 0.000 0.217 61 A C 1.341 178.951 177.584 0.042 0.000 1.181 61 A CA 0.735 52.799 52.037 0.045 0.000 0.623 61 A CB -0.732 18.252 19.000 -0.025 0.000 0.818 61 A HN 0.477 nan 8.150 nan 0.000 0.443 66 Y N -0.214 120.137 120.300 0.084 0.000 2.242 66 Y HA -0.182 4.369 4.550 0.000 0.000 0.291 66 Y C 2.738 178.696 175.900 0.097 0.000 1.137 66 Y CA 2.192 60.336 58.100 0.074 0.000 1.181 66 Y CB -0.391 38.113 38.460 0.074 0.000 0.989 66 Y HN 0.439 nan 8.280 nan 0.000 0.527 67 H N -0.500 118.691 119.070 0.201 0.000 2.321 67 H HA -0.142 4.414 4.556 0.000 0.000 0.300 67 H C 2.031 177.423 175.328 0.107 0.000 1.087 67 H CA 2.479 58.608 56.048 0.135 0.000 1.319 67 H CB -0.251 29.579 29.762 0.114 0.000 1.379 67 H HN 0.139 nan 8.280 nan 0.000 0.501 68 T N 0.325 114.950 114.554 0.118 0.000 2.812 68 T HA -0.046 4.305 4.350 0.001 0.000 0.264 68 T C 2.256 176.952 174.700 -0.007 0.000 1.042 68 T CA 1.102 63.234 62.100 0.053 0.000 1.140 68 T CB -0.694 68.306 68.868 0.220 0.000 0.870 68 T HN 0.550 nan 8.240 nan 0.000 0.445 69 A N 1.751 124.569 122.820 -0.003 0.000 1.892 69 A HA 0.026 4.346 4.320 0.001 0.000 0.218 69 A C 2.658 180.228 177.584 -0.024 0.000 1.188 69 A CA 2.055 54.067 52.037 -0.041 0.000 0.631 69 A CB -1.240 17.703 19.000 -0.095 0.000 0.822 69 A HN 0.513 nan 8.150 nan 0.000 0.447 70 A N -1.557 121.258 122.820 -0.007 0.000 1.865 70 A HA -0.181 4.139 4.320 0.001 0.000 0.217 70 A C 2.427 179.988 177.584 -0.039 0.000 1.191 70 A CA 2.630 54.666 52.037 -0.003 0.000 0.623 70 A CB -1.396 17.603 19.000 -0.001 0.000 0.826 70 A HN 0.500 nan 8.150 nan 0.000 0.444 71 T N -0.751 113.747 114.554 -0.093 0.000 2.821 71 T HA -0.046 4.304 4.350 0.001 0.000 0.267 71 T C 1.755 176.431 174.700 -0.040 0.000 1.046 71 T CA 1.436 63.489 62.100 -0.078 0.000 1.139 71 T CB -0.480 68.318 68.868 -0.117 0.000 0.871 71 T HN 0.383 nan 8.240 nan 0.000 0.454 72 I N 0.480 121.030 120.570 -0.032 0.000 2.202 72 I HA -0.097 4.073 4.170 0.001 0.000 0.242 72 I C 2.312 178.423 176.117 -0.010 0.000 1.091 72 I CA 1.130 62.420 61.300 -0.016 0.000 1.368 72 I CB -0.296 37.697 38.000 -0.013 0.000 1.058 72 I HN 0.247 nan 8.210 nan 0.000 0.410 73 L N -0.020 121.199 121.223 -0.007 0.000 2.093 73 L HA -0.218 4.123 4.340 0.001 0.000 0.208 73 L C 2.546 179.420 176.870 0.006 0.000 1.085 73 L CA 1.308 56.154 54.840 0.011 0.000 0.755 73 L CB -0.557 41.527 42.059 0.041 0.000 0.904 73 L HN 0.288 nan 8.230 nan 0.000 0.435 74 Q N -0.398 119.400 119.800 -0.003 0.000 2.291 74 Q HA -0.160 4.181 4.340 0.001 0.000 0.206 74 Q C 2.239 178.233 176.000 -0.009 0.000 0.976 74 Q CA 1.616 57.414 55.803 -0.009 0.000 0.875 74 Q CB -0.067 28.663 28.738 -0.014 0.000 0.927 74 Q HN 0.579 nan 8.270 nan 0.000 0.450 75 S N -1.393 114.302 115.700 -0.008 0.000 2.603 75 S HA 0.134 4.605 4.470 0.001 0.000 0.220 75 S C 1.416 176.014 174.600 -0.004 0.000 0.967 75 S CA 0.407 58.604 58.200 -0.006 0.000 0.920 75 S CB 0.358 63.555 63.200 -0.006 0.000 0.773 75 S HN 0.503 nan 8.310 nan 0.000 0.529 76 G N 0.277 109.076 108.800 -0.002 0.000 2.157 76 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 76 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 76 G C -0.144 174.759 174.900 0.004 0.000 0.979 76 G CA 0.226 45.326 45.100 0.001 0.000 0.650 76 G HN 0.798 nan 8.290 nan 0.000 0.529 77 Q N 1.229 121.031 119.800 0.003 0.000 2.243 77 Q HA 0.701 5.042 4.340 0.001 0.000 0.252 77 Q C 0.470 176.472 176.000 0.003 0.000 0.909 77 Q CA -0.068 55.736 55.803 0.002 0.000 0.922 77 Q CB 1.004 29.742 28.738 0.000 0.000 1.215 77 Q HN 0.237 nan 8.270 nan 0.000 0.427 78 S N 2.955 118.656 115.700 0.003 0.000 2.617 78 S HA 0.705 5.176 4.470 0.001 0.000 0.269 78 S C -0.614 173.979 174.600 -0.012 0.000 1.292 78 S CA -0.474 57.727 58.200 0.000 0.000 1.010 78 S CB 0.331 63.535 63.200 0.006 0.000 0.944 78 S HN 0.604 nan 8.310 nan 0.000 0.536 79 L N -0.830 120.376 121.223 -0.029 0.000 2.720 79 L HA 0.765 5.106 4.340 0.001 0.000 0.261 79 L C -1.254 175.585 176.870 -0.052 0.000 1.046 79 L CA -0.876 53.941 54.840 -0.037 0.000 0.886 79 L CB 0.862 42.893 42.059 -0.046 0.000 1.493 79 L HN 0.539 nan 8.230 nan 0.000 0.407 83 S N 2.669 118.016 115.700 -0.588 0.000 2.615 83 S HA 0.329 4.799 4.470 0.001 0.000 0.268 83 S C -1.522 172.680 174.600 -0.663 0.000 1.146 83 S CA -0.568 57.123 58.200 -0.849 0.000 0.818 83 S CB 0.699 63.030 63.200 -1.450 0.000 1.111 83 S HN 0.549 nan 8.310 nan 0.000 0.465 84 N N 2.276 120.710 118.700 -0.444 0.000 3.124 84 N HA 0.195 4.935 4.740 0.001 0.000 0.284 84 N C -0.786 174.602 175.510 -0.203 0.000 1.209 84 N CA -0.127 52.782 53.050 -0.236 0.000 1.149 84 N CB -1.031 37.400 38.487 -0.094 0.000 1.434 84 N HN 0.345 nan 8.380 nan 0.000 0.529 85 F N 1.003 120.916 119.950 -0.061 0.000 2.553 85 F HA 0.131 4.659 4.527 0.000 0.000 0.356 85 F C 1.464 177.250 175.800 -0.024 0.000 1.142 85 F CA -0.032 57.949 58.000 -0.032 0.000 1.322 85 F CB 0.628 39.610 39.000 -0.030 0.000 1.126 85 F HN 0.058 nan 8.300 nan 0.000 0.599 86 R N 1.846 122.470 120.500 0.206 0.000 2.338 86 R HA 0.362 4.702 4.340 0.001 0.000 0.317 86 R C 0.618 176.981 176.300 0.105 0.000 0.968 86 R CA -0.644 55.526 56.100 0.116 0.000 0.849 86 R CB 1.621 31.973 30.300 0.087 0.000 1.128 86 R HN 0.537 nan 8.270 nan 0.000 0.448 87 V N 2.430 122.385 119.914 0.068 0.000 2.282 87 V HA -0.312 3.809 4.120 0.001 0.000 0.249 87 V C 1.824 177.942 176.094 0.040 0.000 1.057 87 V CA 2.467 64.795 62.300 0.046 0.000 1.032 87 V CB -0.434 31.407 31.823 0.029 0.000 0.645 87 V HN 0.869 nan 8.190 nan 0.000 0.447 88 D N -0.550 119.874 120.400 0.039 0.000 2.263 88 D HA -0.161 4.480 4.640 0.001 0.000 0.208 88 D C 1.738 178.054 176.300 0.027 0.000 0.971 88 D CA 1.441 55.459 54.000 0.029 0.000 0.867 88 D CB -0.204 40.612 40.800 0.027 0.000 0.929 88 D HN 0.476 nan 8.370 nan 0.000 0.492 89 L N -0.593 120.655 121.223 0.042 0.000 2.624 89 L HA 0.164 4.504 4.340 0.001 0.000 0.222 89 L C 1.527 178.421 176.870 0.039 0.000 1.046 89 L CA 0.235 55.095 54.840 0.034 0.000 0.872 89 L CB 0.298 42.383 42.059 0.043 0.000 1.190 89 L HN -0.193 nan 8.230 nan 0.000 0.487 90 D N -0.215 120.242 120.400 0.095 0.000 2.347 90 D HA -0.066 4.574 4.640 0.001 0.000 0.215 90 D C 1.785 178.121 176.300 0.060 0.000 0.976 90 D CA 0.936 55.017 54.000 0.135 0.000 0.884 90 D CB 0.366 41.340 40.800 0.291 0.000 0.915 90 D HN 0.237 nan 8.370 nan 0.000 0.526 91 T N 0.845 115.419 114.554 0.033 0.000 2.737 91 T HA -0.163 4.188 4.350 0.001 0.000 0.265 91 T C 1.863 176.566 174.700 0.005 0.000 1.038 91 T CA 1.080 63.190 62.100 0.016 0.000 1.144 91 T CB -0.046 68.827 68.868 0.009 0.000 0.866 91 T HN 0.251 nan 8.240 nan 0.000 0.434 92 E N 0.987 121.179 120.200 -0.013 0.000 2.106 92 E HA -0.068 4.282 4.350 0.001 0.000 0.192 92 E C 1.118 177.677 176.600 -0.067 0.000 0.984 92 E CA 0.507 56.888 56.400 -0.031 0.000 0.806 92 E CB 0.163 29.843 29.700 -0.033 0.000 0.750 92 E HN 0.396 nan 8.360 nan 0.000 0.458 96 N N 1.690 120.419 118.700 0.047 0.000 2.149 96 N HA -0.130 4.610 4.740 0.001 0.000 0.188 96 N C 1.697 177.263 175.510 0.093 0.000 1.019 96 N CA 1.174 54.246 53.050 0.037 0.000 0.857 96 N CB -0.070 38.403 38.487 -0.023 0.000 0.997 96 N HN 0.129 nan 8.380 nan 0.000 0.426 97 L N 0.912 122.232 121.223 0.162 0.000 2.046 97 L HA -0.131 4.209 4.340 0.001 0.000 0.208 97 L C 2.257 179.307 176.870 0.300 0.000 1.077 97 L CA 1.776 56.774 54.840 0.263 0.000 0.747 97 L CB -0.852 41.446 42.059 0.398 0.000 0.896 97 L HN 0.320 nan 8.230 nan 0.000 0.432 98 H N -1.016 118.185 119.070 0.217 0.000 2.387 98 H HA -0.135 4.422 4.556 0.001 0.000 0.299 98 H C 1.805 177.087 175.328 -0.076 0.000 1.090 98 H CA 1.903 57.889 56.048 -0.103 0.000 1.332 98 H CB 0.127 29.630 29.762 -0.431 0.000 1.386 98 H HN 0.378 nan 8.280 nan 0.000 0.516 99 T N 1.783 116.405 114.554 0.113 0.000 2.684 99 T HA -0.135 4.215 4.350 0.001 0.000 0.267 99 T C 2.131 176.836 174.700 0.008 0.000 1.036 99 T CA 1.846 63.983 62.100 0.060 0.000 1.148 99 T CB -0.281 68.618 68.868 0.051 0.000 0.863 99 T HN 0.624 nan 8.240 nan 0.000 0.436 100 I N -1.472 119.111 120.570 0.022 0.000 3.226 100 I HA 0.505 4.676 4.170 0.001 0.000 0.277 100 I C 0.840 176.954 176.117 -0.004 0.000 1.243 100 I CA -0.057 61.250 61.300 0.012 0.000 1.459 100 I CB 0.178 38.196 38.000 0.030 0.000 1.093 100 I HN 0.056 nan 8.210 nan 0.000 0.453 101 A N 2.139 124.953 122.820 -0.009 0.000 3.005 101 A HA 0.595 4.915 4.320 0.001 0.000 0.308 101 A C -2.862 174.674 177.584 -0.080 0.000 1.173 101 A CA -1.038 50.995 52.037 -0.007 0.000 0.796 101 A CB -0.141 18.898 19.000 0.064 0.000 1.325 101 A HN -0.012 nan 8.150 nan 0.000 0.467 102 P HA 0.380 nan 4.420 nan 0.000 0.265 102 P C -0.582 176.510 177.300 -0.346 0.000 1.187 102 P CA 0.639 63.282 63.100 -0.763 0.000 0.766 102 P CB 0.026 31.431 31.700 -0.490 0.000 0.820 103 F N -1.608 118.147 119.950 -0.325 0.000 2.686 103 F HA 0.666 5.193 4.527 0.000 0.000 0.311 103 F C -0.849 175.001 175.800 0.082 0.000 1.128 103 F CA -1.224 56.746 58.000 -0.051 0.000 0.946 103 F CB 0.724 39.714 39.000 -0.016 0.000 1.336 103 F HN 0.198 nan 8.300 nan 0.000 0.457 104 T N 0.875 115.620 114.554 0.319 0.000 2.788 104 T HA 0.600 4.950 4.350 0.001 0.000 0.296 104 T C -2.918 171.954 174.700 0.287 0.000 1.009 104 T CA -2.056 60.178 62.100 0.223 0.000 0.949 104 T CB 1.160 70.092 68.868 0.108 0.000 0.946 104 T HN 0.584 nan 8.240 nan 0.000 0.453 105 P HA 0.495 nan 4.420 nan 0.000 0.280 105 P C -0.794 176.551 177.300 0.075 0.000 1.244 105 P CA -0.563 62.668 63.100 0.218 0.000 0.784 105 P CB 0.943 32.795 31.700 0.253 0.000 0.913 106 I N 2.095 122.686 120.570 0.035 0.000 2.499 106 I HA 0.342 4.512 4.170 0.001 0.000 0.288 106 I C 0.017 176.172 176.117 0.064 0.000 1.048 106 I CA -0.598 60.714 61.300 0.020 0.000 1.062 106 I CB 2.504 40.499 38.000 -0.008 0.000 1.238 106 I HN 0.279 nan 8.210 nan 0.000 0.426 107 Q N 6.267 126.133 119.800 0.110 0.000 2.353 107 Q HA 0.686 5.026 4.340 0.001 0.000 0.268 107 Q C -1.584 174.458 176.000 0.070 0.000 1.045 107 Q CA -0.662 55.180 55.803 0.065 0.000 0.811 107 Q CB 2.539 31.286 28.738 0.016 0.000 1.305 107 Q HN 0.603 nan 8.270 nan 0.000 0.447 108 I N 3.521 124.106 120.570 0.024 0.000 2.418 108 I HA 0.444 4.614 4.170 0.001 0.000 0.287 108 I C -0.600 175.492 176.117 -0.040 0.000 1.008 108 I CA -0.609 60.664 61.300 -0.045 0.000 1.104 108 I CB 1.819 39.805 38.000 -0.024 0.000 1.264 108 I HN 0.465 nan 8.210 nan 0.000 0.438 109 R N 6.043 126.500 120.500 -0.071 0.000 2.387 109 R HA 0.604 4.944 4.340 0.001 0.000 0.314 109 R C -1.383 174.877 176.300 -0.066 0.000 0.958 109 R CA -0.341 55.726 56.100 -0.055 0.000 0.846 109 R CB 1.269 31.535 30.300 -0.056 0.000 1.147 109 R HN 0.659 nan 8.270 nan 0.000 0.447 110 C N 4.950 124.219 119.300 -0.053 0.000 2.350 110 C HA 0.659 5.119 4.460 0.001 0.000 0.348 110 C C 0.065 175.029 174.990 -0.042 0.000 1.260 110 C CA -0.574 58.415 59.018 -0.049 0.000 1.966 110 C CB 0.681 28.398 27.740 -0.038 0.000 2.380 110 C HN 0.660 nan 8.230 nan 0.000 0.535 111 V N 0.217 120.109 119.914 -0.036 0.000 3.114 111 V HA 1.072 5.192 4.120 0.001 0.000 0.308 111 V C -0.489 175.586 176.094 -0.033 0.000 1.168 111 V CA -0.456 61.831 62.300 -0.021 0.000 1.015 111 V CB 1.572 33.384 31.823 -0.019 0.000 1.050 111 V HN 1.437 nan 8.190 nan 0.000 0.433 112 A N 1.483 124.284 122.820 -0.031 0.000 2.608 112 A HA 0.871 5.192 4.320 0.001 0.000 0.292 112 A C -0.256 177.287 177.584 -0.068 0.000 1.066 112 A CA -0.102 51.891 52.037 -0.073 0.000 0.676 112 A CB 1.134 20.081 19.000 -0.088 0.000 1.277 112 A HN 2.415 nan 8.150 nan 0.000 0.413 113 S N 0.278 115.912 115.700 -0.110 0.000 2.568 113 S HA 0.395 4.865 4.470 0.001 0.000 0.282 113 S C 1.342 175.901 174.600 -0.068 0.000 1.338 113 S CA 0.329 58.479 58.200 -0.084 0.000 1.045 113 S CB 0.963 64.096 63.200 -0.111 0.000 0.873 113 S HN 2.091 nan 8.310 nan 0.000 0.516 114 G N 1.376 110.147 108.800 -0.047 0.000 2.442 114 G HA2 -0.197 3.763 3.960 0.001 0.000 0.219 114 G HA3 -0.197 3.763 3.960 0.001 0.000 0.219 114 G C 1.000 175.871 174.900 -0.048 0.000 1.141 114 G CA 0.827 45.900 45.100 -0.046 0.000 0.763 114 G HN 0.786 nan 8.290 nan 0.000 0.554 115 D N 0.213 120.585 120.400 -0.047 0.000 2.097 115 D HA -0.093 4.548 4.640 0.001 0.000 0.195 115 D C 2.768 179.035 176.300 -0.054 0.000 0.989 115 D CA 0.793 54.768 54.000 -0.043 0.000 0.827 115 D CB -0.430 40.350 40.800 -0.033 0.000 0.966 115 D HN 0.190 nan 8.370 nan 0.000 0.456 116 V N 1.184 121.049 119.914 -0.082 0.000 2.407 116 V HA -0.198 3.922 4.120 0.001 0.000 0.248 116 V C 2.612 178.664 176.094 -0.071 0.000 1.055 116 V CA 1.011 63.254 62.300 -0.095 0.000 1.049 116 V CB -0.370 31.355 31.823 -0.164 0.000 0.662 116 V HN 0.206 nan 8.190 nan 0.000 0.455 117 L N -0.751 120.434 121.223 -0.064 0.000 2.056 117 L HA -0.132 4.208 4.340 0.001 0.000 0.207 117 L C 2.469 179.314 176.870 -0.041 0.000 1.078 117 L CA 1.042 55.853 54.840 -0.048 0.000 0.749 117 L CB -0.646 41.387 42.059 -0.044 0.000 0.901 117 L HN 0.199 nan 8.230 nan 0.000 0.433 118 V N 0.352 120.242 119.914 -0.041 0.000 2.295 118 V HA -0.297 3.824 4.120 0.001 0.000 0.246 118 V C 3.065 179.141 176.094 -0.029 0.000 1.049 118 V CA 2.324 64.603 62.300 -0.034 0.000 1.024 118 V CB -1.109 30.695 31.823 -0.032 0.000 0.648 118 V HN 0.613 nan 8.190 nan 0.000 0.447 119 E N 0.346 120.527 120.200 -0.031 0.000 2.049 119 E HA -0.341 4.010 4.350 0.001 0.000 0.198 119 E C 2.185 178.770 176.600 -0.024 0.000 1.007 119 E CA 2.088 58.472 56.400 -0.026 0.000 0.809 119 E CB -0.668 29.015 29.700 -0.028 0.000 0.749 119 E HN 0.682 nan 8.360 nan 0.000 0.450 120 R N -0.635 119.848 120.500 -0.029 0.000 2.083 120 R HA 0.019 4.359 4.340 0.001 0.000 0.237 120 R C 2.655 178.943 176.300 -0.020 0.000 1.137 120 R CA 1.602 57.687 56.100 -0.024 0.000 0.951 120 R CB -0.493 29.790 30.300 -0.029 0.000 0.851 120 R HN 0.488 nan 8.270 nan 0.000 0.434 121 I N 0.725 121.283 120.570 -0.022 0.000 2.252 121 I HA -0.286 3.884 4.170 0.001 0.000 0.245 121 I C 2.166 178.273 176.117 -0.017 0.000 1.102 121 I CA 1.225 62.513 61.300 -0.019 0.000 1.385 121 I CB -0.164 37.822 38.000 -0.022 0.000 1.064 121 I HN 0.154 nan 8.210 nan 0.000 0.414 122 L N 0.199 121.412 121.223 -0.017 0.000 2.046 122 L HA -0.223 4.118 4.340 0.001 0.000 0.208 122 L C 2.816 179.678 176.870 -0.012 0.000 1.077 122 L CA 1.822 56.653 54.840 -0.015 0.000 0.747 122 L CB -0.780 41.270 42.059 -0.015 0.000 0.896 122 L HN 0.376 nan 8.230 nan 0.000 0.432 123 S N -0.189 115.504 115.700 -0.012 0.000 2.383 123 S HA -0.172 4.298 4.470 0.001 0.000 0.227 123 S C 2.079 176.674 174.600 -0.008 0.000 1.026 123 S CA 0.690 58.884 58.200 -0.009 0.000 0.981 123 S CB -0.308 62.887 63.200 -0.009 0.000 0.818 123 S HN 0.343 nan 8.310 nan 0.000 0.472 124 R N 0.417 120.912 120.500 -0.009 0.000 2.075 124 R HA 0.114 4.455 4.340 0.001 0.000 0.232 124 R C 2.254 178.550 176.300 -0.007 0.000 1.126 124 R CA 1.465 57.561 56.100 -0.007 0.000 0.963 124 R CB -0.455 29.841 30.300 -0.007 0.000 0.858 124 R HN 0.376 nan 8.270 nan 0.000 0.435 125 I N 0.727 121.291 120.570 -0.010 0.000 2.226 125 I HA -0.229 3.941 4.170 0.001 0.000 0.245 125 I C 2.407 178.518 176.117 -0.010 0.000 1.100 125 I CA 1.447 62.740 61.300 -0.011 0.000 1.374 125 I CB -1.123 36.869 38.000 -0.013 0.000 1.057 125 I HN 0.182 nan 8.210 nan 0.000 0.413 126 A N 0.109 122.923 122.820 -0.009 0.000 1.929 126 A HA -0.114 4.207 4.320 0.001 0.000 0.216 126 A C 2.174 179.754 177.584 -0.006 0.000 1.176 126 A CA 1.555 53.587 52.037 -0.008 0.000 0.628 126 A CB -0.843 18.153 19.000 -0.007 0.000 0.816 126 A HN 0.523 nan 8.150 nan 0.000 0.444 127 Q N -0.733 119.064 119.800 -0.005 0.000 2.228 127 Q HA 0.434 4.775 4.340 0.001 0.000 0.211 127 Q C 1.199 177.197 176.000 -0.002 0.000 0.890 127 Q CA 0.903 56.704 55.803 -0.003 0.000 0.953 127 Q CB -1.443 27.294 28.738 -0.002 0.000 1.053 127 Q HN 1.971 nan 8.270 nan 0.000 0.471 128 G N -0.624 108.174 108.800 -0.004 0.000 2.379 128 G HA2 0.057 4.017 3.960 0.001 0.000 0.297 128 G HA3 0.057 4.017 3.960 0.001 0.000 0.297 128 G C 0.506 175.406 174.900 -0.001 0.000 1.004 128 G CA 0.845 45.942 45.100 -0.004 0.000 0.921 128 G HN 1.687 nan 8.290 nan 0.000 0.511 139 S N 0.938 116.630 115.700 -0.014 0.000 2.608 139 S HA 0.510 4.981 4.470 0.001 0.000 0.261 139 S C -1.487 173.104 174.600 -0.014 0.000 1.314 139 S CA -0.494 57.699 58.200 -0.012 0.000 0.992 139 S CB 1.561 64.755 63.200 -0.010 0.000 0.935 139 S HN 0.315 nan 8.310 nan 0.000 0.564 140 P HA 0.027 nan 4.420 nan 0.000 0.220 140 P C 1.349 178.639 177.300 -0.016 0.000 1.148 140 P CA 1.506 64.598 63.100 -0.014 0.000 0.803 140 P CB -0.232 31.461 31.700 -0.011 0.000 0.782 141 A N -0.165 122.646 122.820 -0.015 0.000 1.897 141 A HA -0.169 4.152 4.320 0.001 0.000 0.215 141 A C 2.016 179.586 177.584 -0.023 0.000 1.181 141 A CA 1.668 53.695 52.037 -0.017 0.000 0.620 141 A CB -1.254 17.738 19.000 -0.013 0.000 0.821 141 A HN 0.052 nan 8.150 nan 0.000 0.443 142 D N -0.184 120.203 120.400 -0.022 0.000 2.092 142 D HA -0.127 4.513 4.640 0.001 0.000 0.193 142 D C 2.110 178.389 176.300 -0.036 0.000 0.994 142 D CA 1.555 55.539 54.000 -0.028 0.000 0.828 142 D CB -0.583 40.204 40.800 -0.022 0.000 0.963 142 D HN 0.213 nan 8.370 nan 0.000 0.450 143 L N 0.393 121.598 121.223 -0.030 0.000 2.093 143 L HA -0.103 4.238 4.340 0.001 0.000 0.208 143 L C 2.544 179.392 176.870 -0.037 0.000 1.085 143 L CA 1.301 56.121 54.840 -0.033 0.000 0.755 143 L CB -1.021 41.023 42.059 -0.026 0.000 0.904 143 L HN 0.120 nan 8.230 nan 0.000 0.435 144 E N -0.036 120.144 120.200 -0.032 0.000 2.106 144 E HA -0.215 4.135 4.350 0.001 0.000 0.192 144 E C 2.014 178.588 176.600 -0.043 0.000 0.984 144 E CA 1.218 57.599 56.400 -0.032 0.000 0.806 144 E CB -0.435 29.250 29.700 -0.024 0.000 0.750 144 E HN 0.360 nan 8.360 nan 0.000 0.458 145 L N -0.327 120.866 121.223 -0.049 0.000 2.046 145 L HA -0.112 4.229 4.340 0.001 0.000 0.208 145 L C 2.298 179.107 176.870 -0.102 0.000 1.077 145 L CA 1.308 56.107 54.840 -0.069 0.000 0.747 145 L CB -0.597 41.423 42.059 -0.065 0.000 0.896 145 L HN 0.096 nan 8.230 nan 0.000 0.432 146 V N -0.263 119.594 119.914 -0.095 0.000 2.343 146 V HA -0.296 3.824 4.120 0.001 0.000 0.247 146 V C 2.761 178.800 176.094 -0.091 0.000 1.051 146 V CA 2.119 64.353 62.300 -0.110 0.000 1.036 146 V CB -0.741 31.036 31.823 -0.076 0.000 0.654 146 V HN 0.490 nan 8.190 nan 0.000 0.451 147 R N 0.402 120.863 120.500 -0.065 0.000 2.090 147 R HA -0.114 4.226 4.340 0.001 0.000 0.228 147 R C 2.311 178.584 176.300 -0.045 0.000 1.110 147 R CA 1.794 57.865 56.100 -0.049 0.000 0.973 147 R CB -0.098 30.180 30.300 -0.037 0.000 0.869 147 R HN 0.667 nan 8.270 nan 0.000 0.440 148 S N -0.984 114.687 115.700 -0.048 0.000 2.511 148 S HA 0.049 4.520 4.470 0.001 0.000 0.214 148 S C 1.746 176.322 174.600 -0.040 0.000 0.997 148 S CA -0.288 57.890 58.200 -0.036 0.000 0.908 148 S CB 0.154 63.337 63.200 -0.029 0.000 0.803 148 S HN 0.263 nan 8.310 nan 0.000 0.504 149 R N 2.018 122.475 120.500 -0.071 0.000 2.139 149 R HA 0.132 4.473 4.340 0.001 0.000 0.243 149 R C 1.220 177.509 176.300 -0.017 0.000 1.145 149 R CA 1.265 57.314 56.100 -0.086 0.000 0.976 149 R CB -0.863 29.294 30.300 -0.239 0.000 0.866 149 R HN 0.631 nan 8.270 nan 0.000 0.449 150 G N -0.049 108.752 108.800 0.001 0.000 2.782 150 G HA2 -0.230 3.730 3.960 0.001 0.000 0.228 150 G HA3 -0.230 3.730 3.960 0.001 0.000 0.228 150 G C -1.359 173.620 174.900 0.132 0.000 1.372 150 G CA -0.247 44.882 45.100 0.048 0.000 0.862 150 G HN 0.372 nan 8.290 nan 0.000 0.547 151 D N -0.432 120.031 120.400 0.105 0.000 2.341 151 D HA 0.413 5.053 4.640 0.001 0.000 0.245 151 D C 0.958 177.297 176.300 0.065 0.000 1.106 151 D CA -0.186 53.873 54.000 0.098 0.000 0.905 151 D CB 1.393 42.209 40.800 0.028 0.000 1.202 151 D HN 0.585 nan 8.370 nan 0.000 0.426 152 I N 2.086 122.572 120.570 -0.140 0.000 2.588 152 I HA 0.080 4.250 4.170 0.001 0.000 0.283 152 I C -2.128 173.919 176.117 -0.116 0.000 1.119 152 I CA -1.588 59.515 61.300 -0.328 0.000 1.419 152 I CB 0.909 38.508 38.000 -0.668 0.000 1.394 152 I HN 0.057 nan 8.210 nan 0.000 0.562 153 P HA 0.200 nan 4.420 nan 0.000 0.271 153 P C -2.489 174.796 177.300 -0.024 0.000 1.216 153 P CA -0.941 62.146 63.100 -0.023 0.000 0.771 153 P CB 0.061 31.762 31.700 0.001 0.000 0.864 154 P HA 0.140 nan 4.420 nan 0.000 0.274 154 P C -0.441 176.854 177.300 -0.009 0.000 1.237 154 P CA -0.153 62.938 63.100 -0.015 0.000 0.793 154 P CB 0.780 32.469 31.700 -0.017 0.000 0.977 155 L N 3.156 124.368 121.223 -0.019 0.000 2.410 155 L HA 0.179 4.519 4.340 0.001 0.000 0.273 155 L C -1.511 175.349 176.870 -0.017 0.000 1.152 155 L CA -1.663 53.162 54.840 -0.025 0.000 0.855 155 L CB 0.120 42.133 42.059 -0.077 0.000 1.129 155 L HN 0.238 nan 8.230 nan 0.000 0.463 156 P HA 0.117 nan 4.420 nan 0.000 0.237 156 P C 0.289 177.585 177.300 -0.007 0.000 1.788 156 P CA 0.081 63.177 63.100 -0.006 0.000 1.061 156 P CB 0.167 31.864 31.700 -0.005 0.000 1.967 157 L N 0.407 121.629 121.223 -0.001 0.000 2.664 157 L HA 0.332 4.672 4.340 0.001 0.000 0.233 157 L C 1.274 178.145 176.870 0.002 0.000 1.113 157 L CA 0.225 55.073 54.840 0.013 0.000 0.896 157 L CB -0.314 41.777 42.059 0.053 0.000 1.163 157 L HN 0.384 nan 8.230 nan 0.000 0.497 158 G N 0.137 108.936 108.800 -0.002 0.000 2.782 158 G HA2 0.170 4.130 3.960 0.001 0.000 0.228 158 G HA3 0.170 4.130 3.960 0.001 0.000 0.228 158 G C 0.190 175.098 174.900 0.012 0.000 1.372 158 G CA -0.407 44.691 45.100 -0.003 0.000 0.862 158 G HN 0.775 nan 8.290 nan 0.000 0.547 159 G N -1.103 107.703 108.800 0.010 0.000 2.795 159 G HA2 0.354 4.314 3.960 0.001 0.000 0.664 159 G HA3 0.354 4.314 3.960 0.001 0.000 0.664 159 G C -1.558 173.343 174.900 0.003 0.000 1.381 159 G CA 0.518 45.622 45.100 0.006 0.000 0.853 159 G HN 1.692 nan 8.290 nan 0.000 0.545 160 P HA 0.565 nan 4.420 nan 0.000 0.275 160 P C -0.709 176.680 177.300 0.148 0.000 1.228 160 P CA -0.335 62.756 63.100 -0.015 0.000 0.786 160 P CB 1.556 32.972 31.700 -0.472 0.000 0.927 161 L N 3.439 124.773 121.223 0.186 0.000 2.385 161 L HA 0.598 4.939 4.340 0.001 0.000 0.273 161 L C -1.462 175.385 176.870 -0.039 0.000 0.990 161 L CA -0.933 53.961 54.840 0.089 0.000 0.821 161 L CB 1.678 43.753 42.059 0.026 0.000 1.279 161 L HN 0.226 nan 8.230 nan 0.000 0.412 162 L N 3.990 125.042 121.223 -0.286 0.000 2.376 162 L HA 0.673 5.013 4.340 0.001 0.000 0.275 162 L C -0.668 176.007 176.870 -0.325 0.000 0.987 162 L CA 0.214 54.712 54.840 -0.571 0.000 0.828 162 L CB 2.086 43.330 42.059 -1.359 0.000 1.249 162 L HN 0.699 nan 8.230 nan 0.000 0.409 163 T N 4.376 118.790 114.554 -0.232 0.000 2.767 163 T HA 0.604 4.955 4.350 0.001 0.000 0.284 163 T C -0.650 173.961 174.700 -0.149 0.000 0.973 163 T CA -0.316 61.694 62.100 -0.151 0.000 0.996 163 T CB 1.251 70.062 68.868 -0.095 0.000 0.927 163 T HN 0.335 nan 8.240 nan 0.000 0.456 164 V N 3.856 123.699 119.914 -0.120 0.000 2.378 164 V HA 0.306 4.427 4.120 0.001 0.000 0.288 164 V C -0.229 175.829 176.094 -0.060 0.000 1.016 164 V CA -0.967 61.275 62.300 -0.096 0.000 0.840 164 V CB 1.618 33.384 31.823 -0.094 0.000 0.994 164 V HN 0.803 nan 8.190 nan 0.000 0.431 165 D N 3.665 124.040 120.400 -0.041 0.000 2.313 165 D HA 0.206 4.847 4.640 0.001 0.000 0.239 165 D C 1.034 177.319 176.300 -0.026 0.000 1.142 165 D CA -0.083 53.900 54.000 -0.028 0.000 0.847 165 D CB 1.864 42.661 40.800 -0.004 0.000 1.082 165 D HN 0.673 nan 8.370 nan 0.000 0.480 166 T N -0.232 114.292 114.554 -0.051 0.000 3.176 166 T HA 0.054 4.405 4.350 0.001 0.000 0.263 166 T C 1.394 176.021 174.700 -0.122 0.000 1.021 166 T CA -0.246 61.822 62.100 -0.054 0.000 0.905 166 T CB -0.098 68.742 68.868 -0.046 0.000 1.057 166 T HN 0.218 nan 8.240 nan 0.000 0.558 167 T N 1.868 116.289 114.554 -0.221 0.000 2.778 167 T HA 0.014 4.364 4.350 0.001 0.000 0.269 167 T C -0.166 174.080 174.700 -0.757 0.000 1.050 167 T CA 1.111 62.897 62.100 -0.523 0.000 1.137 167 T CB -0.421 68.020 68.868 -0.710 0.000 0.860 167 T HN 0.562 nan 8.240 nan 0.000 0.468 168 F N 0.374 120.320 119.950 -0.007 0.000 2.564 168 F HA 0.383 4.911 4.527 0.001 0.000 0.361 168 F C -2.157 173.639 175.800 -0.007 0.000 1.161 168 F CA -2.859 55.137 58.000 -0.006 0.000 1.198 168 F CB 1.420 40.416 39.000 -0.006 0.000 1.424 168 F HN -0.099 nan 8.300 nan 0.000 0.517 169 P HA -0.149 nan 4.420 nan 0.000 0.219 169 P C 1.719 179.058 177.300 0.065 0.000 1.146 169 P CA 1.900 65.033 63.100 0.055 0.000 0.808 169 P CB 0.231 31.947 31.700 0.026 0.000 0.779 170 E N 0.709 120.961 120.200 0.085 0.000 2.204 170 E HA -0.251 4.099 4.350 0.001 0.000 0.195 170 E C 1.749 178.380 176.600 0.052 0.000 0.990 170 E CA 1.469 57.905 56.400 0.060 0.000 0.821 170 E CB -1.487 28.247 29.700 0.057 0.000 0.750 170 E HN 0.638 nan 8.360 nan 0.000 0.477 171 Q N -0.345 119.498 119.800 0.072 0.000 2.320 171 Q HA 0.148 4.488 4.340 0.001 0.000 0.201 171 Q C 0.241 176.267 176.000 0.042 0.000 0.910 171 Q CA -0.286 55.547 55.803 0.050 0.000 0.946 171 Q CB 0.070 28.839 28.738 0.051 0.000 1.062 171 Q HN 0.360 nan 8.270 nan 0.000 0.503 172 I N 2.521 123.116 120.570 0.041 0.000 2.352 172 I HA 0.204 4.374 4.170 0.001 0.000 0.290 172 I C 0.218 176.347 176.117 0.020 0.000 1.036 172 I CA -0.433 60.881 61.300 0.025 0.000 1.336 172 I CB 0.538 38.549 38.000 0.018 0.000 1.407 172 I HN 0.170 nan 8.210 nan 0.000 0.497 176 A N 1.353 124.211 122.820 0.064 0.000 1.908 176 A HA 0.008 4.328 4.320 0.001 0.000 0.218 176 A C 2.034 179.697 177.584 0.132 0.000 1.181 176 A CA 1.608 53.697 52.037 0.086 0.000 0.627 176 A CB -0.829 18.208 19.000 0.062 0.000 0.818 176 A HN 0.397 nan 8.150 nan 0.000 0.445 177 I N -0.695 119.935 120.570 0.100 0.000 2.202 177 I HA -0.193 3.977 4.170 0.001 0.000 0.242 177 I C 2.343 178.583 176.117 0.205 0.000 1.091 177 I CA 1.004 62.379 61.300 0.125 0.000 1.368 177 I CB -0.417 37.608 38.000 0.043 0.000 1.058 177 I HN 0.146 nan 8.210 nan 0.000 0.410 178 V N 0.609 120.606 119.914 0.137 0.000 2.287 178 V HA -0.294 3.827 4.120 0.001 0.000 0.248 178 V C 2.543 178.723 176.094 0.143 0.000 1.053 178 V CA 1.732 64.107 62.300 0.126 0.000 1.027 178 V CB -0.690 31.180 31.823 0.078 0.000 0.646 178 V HN 0.463 nan 8.190 nan 0.000 0.447 179 Q N -1.675 118.206 119.800 0.135 0.000 2.167 179 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 179 Q C 1.836 177.925 176.000 0.149 0.000 0.970 179 Q CA 1.702 57.571 55.803 0.109 0.000 0.855 179 Q CB -0.554 28.235 28.738 0.084 0.000 0.911 179 Q HN 0.850 nan 8.270 nan 0.000 0.438 180 W N 1.151 122.484 121.300 0.055 0.000 2.333 180 W HA -0.226 4.434 4.660 0.000 0.000 0.316 180 W C 1.932 178.556 176.519 0.175 0.000 1.215 180 W CA 1.771 59.178 57.345 0.104 0.000 1.278 180 W CB -0.224 29.295 29.460 0.098 0.000 1.154 180 W HN -0.100 nan 8.180 nan 0.000 0.486 181 V N 1.139 121.241 119.914 0.313 0.000 2.307 181 V HA -0.297 3.824 4.120 0.001 0.000 0.245 181 V C 2.468 178.558 176.094 -0.007 0.000 1.045 181 V CA 2.346 64.707 62.300 0.102 0.000 1.024 181 V CB -1.148 30.804 31.823 0.214 0.000 0.651 181 V HN 0.255 nan 8.190 nan 0.000 0.449 182 R N 0.199 120.715 120.500 0.027 0.000 2.105 182 R HA -0.231 4.109 4.340 0.001 0.000 0.239 182 R C 2.406 178.669 176.300 -0.062 0.000 1.135 182 R CA 2.174 58.271 56.100 -0.005 0.000 0.967 182 R CB -0.361 29.949 30.300 0.016 0.000 0.861 182 R HN 0.622 nan 8.270 nan 0.000 0.442 183 Q N 0.014 119.744 119.800 -0.118 0.000 2.079 183 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 183 Q C 1.935 177.753 176.000 -0.304 0.000 0.974 183 Q CA 1.664 57.340 55.803 -0.212 0.000 0.840 183 Q CB -0.932 27.641 28.738 -0.275 0.000 0.898 183 Q HN 0.636 nan 8.270 nan 0.000 0.430 184 H N -0.024 118.856 119.070 -0.317 0.000 2.457 184 H HA 0.094 4.650 4.556 0.001 0.000 0.294 184 H C 2.181 177.404 175.328 -0.176 0.000 1.064 184 H CA 1.343 57.205 56.048 -0.309 0.000 1.330 184 H CB 0.170 29.631 29.762 -0.501 0.000 1.395 184 H HN 0.422 nan 8.280 nan 0.000 0.541 185 L N 0.389 121.591 121.223 -0.035 0.000 2.056 185 L HA -0.197 4.144 4.340 0.001 0.000 0.207 185 L C 3.209 180.058 176.870 -0.034 0.000 1.078 185 L CA 1.473 56.300 54.840 -0.022 0.000 0.749 185 L CB -0.792 41.259 42.059 -0.013 0.000 0.901 185 L HN 0.313 nan 8.230 nan 0.000 0.433 186 Q N 0.040 119.806 119.800 -0.056 0.000 2.124 186 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 186 Q C 2.395 178.357 176.000 -0.063 0.000 0.977 186 Q CA 2.140 57.909 55.803 -0.056 0.000 0.850 186 Q CB -1.387 27.311 28.738 -0.067 0.000 0.901 186 Q HN 0.694 nan 8.270 nan 0.000 0.429 187 S N 0.325 115.970 115.700 -0.091 0.000 2.419 187 S HA 0.215 4.685 4.470 0.001 0.000 0.233 187 S C 2.136 176.712 174.600 -0.041 0.000 1.016 187 S CA 1.493 59.643 58.200 -0.084 0.000 0.974 187 S CB -0.313 62.806 63.200 -0.133 0.000 0.786 187 S HN 0.865 nan 8.310 nan 0.000 0.492 188 G N -0.043 108.743 108.800 -0.024 0.000 3.126 188 G HA2 0.473 4.433 3.960 0.001 0.000 0.224 188 G HA3 0.473 4.433 3.960 0.001 0.000 0.224 188 G C 0.722 175.618 174.900 -0.006 0.000 1.142 188 G CA 0.880 45.976 45.100 -0.006 0.000 0.759 188 G HN 0.781 nan 8.290 nan 0.000 0.550 189 T N 0.000 114.546 114.554 -0.014 0.000 3.816 189 T HA 0.000 4.350 4.350 0.001 0.000 0.228 189 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 189 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658