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 2d00_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 5.813 125.723 119.914 -0.006 0.000 2.444 2 V HA 0.732 4.852 4.120 0.000 0.000 0.294 2 V C -2.255 173.834 176.094 -0.009 0.000 1.022 2 V CA -1.178 61.116 62.300 -0.009 0.000 0.850 2 V CB 1.548 33.363 31.823 -0.014 0.000 0.992 2 V HN 0.870 nan 8.190 nan 0.000 0.426 3 P HA 0.066 nan 4.420 nan 0.000 0.263 3 P C -0.538 176.757 177.300 -0.008 0.000 1.168 3 P CA 0.142 63.239 63.100 -0.005 0.000 0.759 3 P CB 0.308 32.005 31.700 -0.004 0.000 0.782 4 V N 4.390 124.305 119.914 0.001 0.000 2.508 4 V HA 0.081 4.201 4.120 0.000 0.000 0.281 4 V C 0.959 177.059 176.094 0.010 0.000 1.041 4 V CA -0.035 62.269 62.300 0.006 0.000 1.016 4 V CB 0.450 32.283 31.823 0.017 0.000 0.984 4 V HN 0.453 nan 8.190 nan 0.000 0.478 5 R N 5.466 125.965 120.500 -0.002 0.000 2.234 5 R HA 0.557 4.898 4.340 0.000 0.000 0.324 5 R C -0.466 175.905 176.300 0.120 0.000 1.054 5 R CA -0.051 56.046 56.100 -0.005 0.000 0.912 5 R CB 0.709 30.913 30.300 -0.160 0.000 1.030 5 R HN 0.788 nan 8.270 nan 0.000 0.455 6 M N 3.814 123.521 119.600 0.178 0.000 2.465 6 M HA 0.679 5.159 4.480 0.000 0.000 0.316 6 M C -1.522 174.942 176.300 0.274 0.000 1.121 6 M CA -0.564 54.862 55.300 0.210 0.000 0.934 6 M CB 2.171 34.824 32.600 0.088 0.000 1.692 6 M HN 0.733 nan 8.290 nan 0.000 0.444 7 A N 3.406 126.316 122.820 0.150 0.000 2.356 7 A HA 0.840 5.160 4.320 0.000 0.000 0.323 7 A C -1.459 176.095 177.584 -0.049 0.000 1.119 7 A CA -0.684 51.382 52.037 0.048 0.000 0.790 7 A CB 1.755 20.622 19.000 -0.221 0.000 1.273 7 A HN 0.656 nan 8.150 nan 0.000 0.452 8 V N 1.876 121.742 119.914 -0.080 0.000 2.540 8 V HA 0.469 4.589 4.120 0.000 0.000 0.302 8 V C -0.592 175.436 176.094 -0.110 0.000 1.035 8 V CA -0.160 62.010 62.300 -0.217 0.000 0.873 8 V CB 1.375 32.834 31.823 -0.606 0.000 0.992 8 V HN 0.704 nan 8.190 nan 0.000 0.428 9 I N 4.007 124.521 120.570 -0.092 0.000 2.389 9 I HA 0.840 5.010 4.170 0.000 0.000 0.288 9 I C 0.184 176.286 176.117 -0.025 0.000 0.999 9 I CA -0.203 61.086 61.300 -0.019 0.000 1.129 9 I CB 1.717 39.703 38.000 -0.023 0.000 1.288 9 I HN 0.793 nan 8.210 nan 0.000 0.444 10 A N 4.265 127.094 122.820 0.014 0.000 2.567 10 A HA 0.612 4.932 4.320 0.000 0.000 0.289 10 A C -1.470 176.146 177.584 0.054 0.000 1.177 10 A CA -0.787 51.275 52.037 0.041 0.000 0.694 10 A CB 1.070 20.123 19.000 0.089 0.000 1.292 10 A HN 0.777 nan 8.150 nan 0.000 0.425 11 D N -0.112 120.323 120.400 0.058 0.000 2.400 11 D HA 0.330 4.970 4.640 0.000 0.000 0.238 11 D C -1.956 174.377 176.300 0.054 0.000 1.157 11 D CA -0.777 53.251 54.000 0.047 0.000 0.889 11 D CB 0.417 41.241 40.800 0.040 0.000 1.199 11 D HN 0.098 nan 8.370 nan 0.000 0.436 12 P HA -0.192 nan 4.420 nan 0.000 0.216 12 P C 1.049 178.372 177.300 0.039 0.000 1.150 12 P CA 1.235 64.359 63.100 0.040 0.000 0.843 12 P CB 0.089 31.807 31.700 0.030 0.000 0.787 13 E N -1.002 119.217 120.200 0.032 0.000 2.051 13 E HA -0.137 4.213 4.350 0.000 0.000 0.192 13 E C 1.854 178.471 176.600 0.029 0.000 0.991 13 E CA 1.700 58.113 56.400 0.021 0.000 0.799 13 E CB -0.455 29.253 29.700 0.013 0.000 0.748 13 E HN 0.213 nan 8.360 nan 0.000 0.449 14 T N 0.650 115.237 114.554 0.054 0.000 2.746 14 T HA -0.155 4.195 4.350 0.000 0.000 0.267 14 T C 1.903 176.720 174.700 0.195 0.000 1.039 14 T CA 1.153 63.308 62.100 0.092 0.000 1.142 14 T CB -0.238 68.715 68.868 0.142 0.000 0.866 14 T HN 0.248 nan 8.240 nan 0.000 0.444 15 A N 1.234 124.160 122.820 0.178 0.000 1.883 15 A HA -0.202 4.118 4.320 0.000 0.000 0.217 15 A C 2.283 179.937 177.584 0.118 0.000 1.186 15 A CA 1.846 53.986 52.037 0.172 0.000 0.624 15 A CB -0.824 18.223 19.000 0.079 0.000 0.822 15 A HN 0.515 nan 8.150 nan 0.000 0.444 16 Q N -1.013 118.822 119.800 0.057 0.000 2.112 16 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 16 Q C 2.122 178.128 176.000 0.011 0.000 0.987 16 Q CA 1.606 57.422 55.803 0.022 0.000 0.858 16 Q CB -0.479 28.264 28.738 0.008 0.000 0.905 16 Q HN 0.689 nan 8.270 nan 0.000 0.420 17 G N -0.788 108.004 108.800 -0.013 0.000 2.408 17 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 17 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 17 G C 1.028 175.845 174.900 -0.139 0.000 1.150 17 G CA 0.425 45.464 45.100 -0.102 0.000 0.776 17 G HN 0.292 nan 8.290 nan 0.000 0.542 18 F N 0.831 120.764 119.950 -0.029 0.000 2.146 18 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 18 F C 2.979 178.753 175.800 -0.043 0.000 1.096 18 F CA 1.168 59.149 58.000 -0.031 0.000 1.275 18 F CB -0.045 38.936 39.000 -0.033 0.000 1.008 18 F HN -0.036 nan 8.300 nan 0.000 0.480 19 R N 0.071 120.641 120.500 0.117 0.000 2.103 19 R HA -0.197 4.143 4.340 0.000 0.000 0.242 19 R C 2.151 178.459 176.300 0.013 0.000 1.142 19 R CA 1.460 57.577 56.100 0.029 0.000 0.960 19 R CB -0.798 29.492 30.300 -0.017 0.000 0.858 19 R HN 0.330 nan 8.270 nan 0.000 0.439 20 L N 0.030 121.253 121.223 -0.001 0.000 2.156 20 L HA -0.063 4.277 4.340 0.000 0.000 0.208 20 L C 2.232 179.094 176.870 -0.014 0.000 1.095 20 L CA 0.917 55.748 54.840 -0.014 0.000 0.770 20 L CB -0.239 41.803 42.059 -0.029 0.000 0.914 20 L HN 0.183 nan 8.230 nan 0.000 0.439 21 A N -0.722 122.088 122.820 -0.016 0.000 2.239 21 A HA 0.199 4.519 4.320 0.000 0.000 0.209 21 A C 1.763 179.364 177.584 0.029 0.000 1.171 21 A CA 0.838 52.873 52.037 -0.003 0.000 0.768 21 A CB -0.801 18.185 19.000 -0.023 0.000 0.790 21 A HN 0.558 nan 8.150 nan 0.000 0.478 22 G N -1.920 106.898 108.800 0.030 0.000 2.176 22 G HA2 -0.213 3.748 3.960 0.000 0.000 0.253 22 G HA3 -0.213 3.748 3.960 0.000 0.000 0.253 22 G C 0.142 175.072 174.900 0.051 0.000 0.979 22 G CA 0.390 45.509 45.100 0.032 0.000 0.641 22 G HN 0.435 nan 8.290 nan 0.000 0.530 23 L N 0.131 121.406 121.223 0.087 0.000 2.400 23 L HA 0.516 4.856 4.340 0.000 0.000 0.264 23 L C 0.601 177.491 176.870 0.034 0.000 1.061 23 L CA -0.880 54.015 54.840 0.091 0.000 0.799 23 L CB 0.900 43.066 42.059 0.180 0.000 1.240 23 L HN 0.129 nan 8.230 nan 0.000 0.461 24 E N 1.111 121.314 120.200 0.005 0.000 1.964 24 E HA 0.201 4.551 4.350 0.000 0.000 0.264 24 E C -0.012 176.444 176.600 -0.240 0.000 1.120 24 E CA -0.355 55.993 56.400 -0.087 0.000 1.061 24 E CB 0.515 30.285 29.700 0.116 0.000 1.190 24 E HN 0.670 nan 8.360 nan 0.000 0.459 25 G N 1.553 110.191 108.800 -0.270 0.000 2.377 25 G HA2 0.365 4.325 3.960 0.000 0.000 0.299 25 G HA3 0.365 4.325 3.960 0.000 0.000 0.299 25 G C -1.038 173.593 174.900 -0.449 0.000 1.150 25 G CA -0.238 44.724 45.100 -0.231 0.000 0.847 25 G HN 0.258 nan 8.290 nan 0.000 0.501 26 Y N -0.009 120.269 120.300 -0.036 0.000 2.425 26 Y HA 0.563 5.113 4.550 0.000 0.000 0.344 26 Y C 0.720 176.607 175.900 -0.022 0.000 0.969 26 Y CA -0.723 57.357 58.100 -0.032 0.000 1.052 26 Y CB 2.548 40.965 38.460 -0.070 0.000 1.215 26 Y HN 0.740 nan 8.280 nan 0.000 0.451 27 G N 1.057 109.932 108.800 0.125 0.000 2.348 27 G HA2 0.706 4.667 3.960 0.000 0.000 0.312 27 G HA3 0.706 4.667 3.960 0.000 0.000 0.312 27 G C -1.167 173.771 174.900 0.063 0.000 1.126 27 G CA -0.438 44.707 45.100 0.075 0.000 0.865 27 G HN 0.821 nan 8.290 nan 0.000 0.474 28 A N 1.242 124.088 122.820 0.043 0.000 2.587 28 A HA 0.765 5.085 4.320 0.000 0.000 0.293 28 A C 0.106 177.702 177.584 0.020 0.000 1.087 28 A CA -0.530 51.522 52.037 0.025 0.000 0.692 28 A CB 1.460 20.468 19.000 0.013 0.000 1.291 28 A HN 0.795 nan 8.150 nan 0.000 0.407 29 S N 0.328 116.037 115.700 0.014 0.000 2.855 29 S HA 0.448 4.918 4.470 0.000 0.000 0.249 29 S C -0.048 174.556 174.600 0.007 0.000 1.033 29 S CA 0.418 58.625 58.200 0.012 0.000 1.038 29 S CB -0.113 63.095 63.200 0.012 0.000 0.960 29 S HN 1.669 nan 8.310 nan 0.000 0.548 30 S N -0.143 115.558 115.700 0.003 0.000 2.552 30 S HA 0.755 5.225 4.470 0.000 0.000 0.272 30 S C 0.835 175.432 174.600 -0.005 0.000 1.150 30 S CA -0.235 57.965 58.200 -0.000 0.000 0.849 30 S CB 0.965 64.164 63.200 -0.001 0.000 1.113 30 S HN 0.134 nan 8.310 nan 0.000 0.458 31 A N 2.193 125.009 122.820 -0.005 0.000 1.882 31 A HA -0.212 4.108 4.320 0.000 0.000 0.220 31 A C 2.045 179.622 177.584 -0.013 0.000 1.253 31 A CA 2.386 54.417 52.037 -0.009 0.000 0.664 31 A CB -1.335 17.660 19.000 -0.008 0.000 0.838 31 A HN 0.903 nan 8.150 nan 0.000 0.460 32 E N -0.764 119.429 120.200 -0.011 0.000 2.038 32 E HA -0.231 4.120 4.350 0.000 0.000 0.195 32 E C 1.993 178.583 176.600 -0.017 0.000 1.000 32 E CA 1.501 57.893 56.400 -0.014 0.000 0.803 32 E CB -0.633 29.061 29.700 -0.011 0.000 0.750 32 E HN 0.872 nan 8.360 nan 0.000 0.448 33 E N 0.817 121.009 120.200 -0.013 0.000 2.049 33 E HA -0.231 4.119 4.350 0.000 0.000 0.198 33 E C 2.012 178.597 176.600 -0.024 0.000 1.007 33 E CA 1.624 58.015 56.400 -0.015 0.000 0.809 33 E CB -0.167 29.529 29.700 -0.007 0.000 0.749 33 E HN 0.192 nan 8.360 nan 0.000 0.450 34 A N 0.425 123.232 122.820 -0.023 0.000 1.940 34 A HA -0.293 4.027 4.320 0.000 0.000 0.219 34 A C 2.166 179.721 177.584 -0.047 0.000 1.176 34 A CA 1.975 53.992 52.037 -0.032 0.000 0.631 34 A CB -0.758 18.226 19.000 -0.025 0.000 0.814 34 A HN 0.422 nan 8.150 nan 0.000 0.446 35 Q N 0.749 120.526 119.800 -0.039 0.000 2.167 35 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 35 Q C 2.118 178.087 176.000 -0.051 0.000 0.970 35 Q CA 2.177 57.954 55.803 -0.043 0.000 0.855 35 Q CB -0.462 28.258 28.738 -0.032 0.000 0.911 35 Q HN 0.766 nan 8.270 nan 0.000 0.438 36 S N -0.215 115.457 115.700 -0.047 0.000 2.356 36 S HA -0.181 4.289 4.470 0.000 0.000 0.223 36 S C 1.948 176.502 174.600 -0.077 0.000 1.032 36 S CA 1.313 59.482 58.200 -0.051 0.000 1.005 36 S CB -0.819 62.358 63.200 -0.039 0.000 0.867 36 S HN 0.463 nan 8.310 nan 0.000 0.449 37 L N 1.014 122.183 121.223 -0.090 0.000 2.012 37 L HA -0.099 4.241 4.340 0.000 0.000 0.210 37 L C 2.762 179.525 176.870 -0.178 0.000 1.073 37 L CA 1.387 56.139 54.840 -0.147 0.000 0.748 37 L CB -0.720 41.252 42.059 -0.144 0.000 0.891 37 L HN 0.329 nan 8.230 nan 0.000 0.431 38 L N -0.426 120.716 121.223 -0.134 0.000 2.013 38 L HA -0.275 4.065 4.340 0.000 0.000 0.212 38 L C 2.605 179.406 176.870 -0.114 0.000 1.073 38 L CA 1.678 56.439 54.840 -0.132 0.000 0.753 38 L CB -0.518 41.486 42.059 -0.090 0.000 0.890 38 L HN 0.339 nan 8.230 nan 0.000 0.432 39 E N -0.135 120.013 120.200 -0.086 0.000 2.031 39 E HA -0.198 4.152 4.350 0.000 0.000 0.193 39 E C 1.985 178.541 176.600 -0.074 0.000 0.994 39 E CA 2.039 58.399 56.400 -0.066 0.000 0.800 39 E CB 0.002 29.673 29.700 -0.049 0.000 0.752 39 E HN 0.304 nan 8.360 nan 0.000 0.447 40 T N 1.355 115.854 114.554 -0.092 0.000 2.635 40 T HA -0.195 4.155 4.350 0.000 0.000 0.267 40 T C 1.841 176.476 174.700 -0.107 0.000 1.040 40 T CA 1.672 63.717 62.100 -0.093 0.000 1.156 40 T CB -0.364 68.426 68.868 -0.130 0.000 0.863 40 T HN 0.153 nan 8.240 nan 0.000 0.430 41 L N 0.637 121.749 121.223 -0.185 0.000 2.042 41 L HA -0.106 4.234 4.340 0.000 0.000 0.210 41 L C 2.708 179.554 176.870 -0.040 0.000 1.076 41 L CA 0.961 55.685 54.840 -0.194 0.000 0.749 41 L CB -0.858 40.944 42.059 -0.429 0.000 0.893 41 L HN 0.147 nan 8.230 nan 0.000 0.432 42 V N -0.227 119.651 119.914 -0.059 0.000 2.407 42 V HA -0.229 3.891 4.120 0.000 0.000 0.248 42 V C 2.528 178.626 176.094 0.007 0.000 1.055 42 V CA 1.668 63.961 62.300 -0.012 0.000 1.049 42 V CB -0.456 31.351 31.823 -0.027 0.000 0.662 42 V HN 0.465 nan 8.190 nan 0.000 0.455 43 E N -0.094 120.102 120.200 -0.007 0.000 2.152 43 E HA -0.180 4.170 4.350 0.000 0.000 0.192 43 E C 2.284 178.891 176.600 0.012 0.000 0.983 43 E CA 0.801 57.199 56.400 -0.002 0.000 0.818 43 E CB -0.192 29.501 29.700 -0.012 0.000 0.758 43 E HN 0.536 nan 8.360 nan 0.000 0.467 44 R N -0.308 120.207 120.500 0.025 0.000 2.119 44 R HA -0.060 4.280 4.340 0.000 0.000 0.222 44 R C 1.381 177.718 176.300 0.062 0.000 1.088 44 R CA 1.373 57.499 56.100 0.044 0.000 0.984 44 R CB 0.244 30.579 30.300 0.059 0.000 0.884 44 R HN 0.284 nan 8.270 nan 0.000 0.447 45 G N -1.919 106.941 108.800 0.100 0.000 2.428 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.199 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.199 45 G C 0.780 175.710 174.900 0.051 0.000 1.005 45 G CA -0.026 45.112 45.100 0.064 0.000 0.671 45 G HN 0.466 nan 8.290 nan 0.000 0.485 46 G N -0.124 108.666 108.800 -0.017 0.000 2.920 46 G HA2 0.398 4.359 3.960 0.000 0.000 0.208 46 G HA3 0.398 4.359 3.960 0.000 0.000 0.208 46 G C 0.353 175.100 174.900 -0.256 0.000 1.159 46 G CA 0.208 45.196 45.100 -0.186 0.000 0.784 46 G HN 0.453 nan 8.290 nan 0.000 0.535 47 Y N -0.640 119.657 120.300 -0.004 0.000 2.323 47 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 47 Y C 1.144 177.041 175.900 -0.005 0.000 1.092 47 Y CA -0.425 57.675 58.100 -0.001 0.000 1.150 47 Y CB 2.071 40.528 38.460 -0.005 0.000 1.200 47 Y HN -0.001 nan 8.280 nan 0.000 0.472 48 A N 2.835 125.734 122.820 0.133 0.000 2.220 48 A HA 0.361 4.681 4.320 0.000 0.000 0.211 48 A C -0.314 177.313 177.584 0.071 0.000 1.176 48 A CA 0.384 52.466 52.037 0.075 0.000 0.834 48 A CB 0.172 19.197 19.000 0.042 0.000 0.868 48 A HN 0.625 nan 8.150 nan 0.000 0.488 49 L N -1.290 119.991 121.223 0.096 0.000 2.591 49 L HA 0.554 4.894 4.340 0.000 0.000 0.257 49 L C -2.027 174.865 176.870 0.036 0.000 0.935 49 L CA -0.400 54.470 54.840 0.050 0.000 0.873 49 L CB 2.230 44.311 42.059 0.037 0.000 1.397 49 L HN -0.126 nan 8.230 nan 0.000 0.414 50 V N 3.617 123.522 119.914 -0.015 0.000 2.482 50 V HA 0.852 4.972 4.120 0.000 0.000 0.295 50 V C 0.052 176.111 176.094 -0.058 0.000 1.026 50 V CA -0.218 62.046 62.300 -0.061 0.000 0.856 50 V CB 1.429 33.186 31.823 -0.110 0.000 1.001 50 V HN 0.955 nan 8.190 nan 0.000 0.424 51 A N 4.878 127.655 122.820 -0.072 0.000 2.274 51 A HA 0.843 5.164 4.320 0.000 0.000 0.309 51 A C -0.565 176.964 177.584 -0.092 0.000 1.226 51 A CA -0.435 51.556 52.037 -0.077 0.000 0.853 51 A CB 1.019 19.960 19.000 -0.097 0.000 1.146 51 A HN 0.743 nan 8.150 nan 0.000 0.518 52 V N 3.326 123.202 119.914 -0.064 0.000 2.531 52 V HA 0.205 4.325 4.120 0.000 0.000 0.301 52 V C 0.000 176.075 176.094 -0.032 0.000 1.034 52 V CA -0.939 61.330 62.300 -0.052 0.000 0.865 52 V CB 1.744 33.540 31.823 -0.045 0.000 0.995 52 V HN 0.995 nan 8.190 nan 0.000 0.424 53 D N 3.522 123.909 120.400 -0.021 0.000 2.586 53 D HA -0.065 4.575 4.640 0.000 0.000 0.234 53 D C 1.356 177.655 176.300 -0.001 0.000 1.132 53 D CA 0.468 54.469 54.000 0.002 0.000 0.860 53 D CB 1.116 41.925 40.800 0.015 0.000 1.159 53 D HN 0.874 nan 8.370 nan 0.000 0.490 54 E N 3.155 123.357 120.200 0.003 0.000 2.204 54 E HA -0.189 4.161 4.350 0.000 0.000 0.195 54 E C 1.672 178.273 176.600 0.001 0.000 0.990 54 E CA 1.021 57.422 56.400 0.001 0.000 0.821 54 E CB -0.110 29.592 29.700 0.003 0.000 0.750 54 E HN 0.436 nan 8.360 nan 0.000 0.477 55 A N 1.370 124.193 122.820 0.005 0.000 2.070 55 A HA -0.060 4.260 4.320 0.000 0.000 0.220 55 A C 2.123 179.709 177.584 0.002 0.000 1.159 55 A CA 0.960 53.000 52.037 0.005 0.000 0.656 55 A CB -0.395 18.610 19.000 0.010 0.000 0.800 55 A HN 0.301 nan 8.150 nan 0.000 0.453 56 L N -1.969 119.254 121.223 0.000 0.000 2.585 56 L HA 0.274 4.614 4.340 0.000 0.000 0.226 56 L C 0.290 177.154 176.870 -0.010 0.000 1.113 56 L CA 0.042 54.879 54.840 -0.004 0.000 0.876 56 L CB 0.474 42.531 42.059 -0.004 0.000 1.072 56 L HN 0.285 nan 8.230 nan 0.000 0.468 57 L N 0.987 122.204 121.223 -0.010 0.000 2.551 57 L HA 0.357 4.697 4.340 0.000 0.000 0.248 57 L C -1.745 175.120 176.870 -0.009 0.000 1.509 57 L CA -1.045 53.787 54.840 -0.013 0.000 0.842 57 L CB 0.706 42.754 42.059 -0.018 0.000 1.087 57 L HN -0.217 nan 8.230 nan 0.000 0.512 58 P HA 0.027 nan 4.420 nan 0.000 0.233 58 P C -0.237 177.059 177.300 -0.006 0.000 1.167 58 P CA 0.559 63.656 63.100 -0.005 0.000 0.770 58 P CB 0.474 32.172 31.700 -0.004 0.000 0.837 59 D N 0.166 120.561 120.400 -0.008 0.000 2.405 59 D HA 0.157 4.797 4.640 0.000 0.000 0.264 59 D C -2.037 174.257 176.300 -0.011 0.000 1.240 59 D CA -1.855 52.140 54.000 -0.008 0.000 0.893 59 D CB 1.216 42.011 40.800 -0.008 0.000 1.198 59 D HN 0.004 nan 8.370 nan 0.000 0.514 60 P HA 0.096 nan 4.420 nan 0.000 0.245 60 P C 0.799 178.092 177.300 -0.012 0.000 1.206 60 P CA 0.359 63.450 63.100 -0.014 0.000 0.781 60 P CB 1.031 32.723 31.700 -0.013 0.000 0.994 61 E N 0.729 120.923 120.200 -0.010 0.000 2.057 61 E HA -0.094 4.256 4.350 0.000 0.000 0.190 61 E C 2.123 178.717 176.600 -0.010 0.000 0.969 61 E CA 0.528 56.923 56.400 -0.009 0.000 0.812 61 E CB -0.230 29.466 29.700 -0.007 0.000 0.777 61 E HN 0.143 nan 8.360 nan 0.000 0.455 62 R N 1.741 122.236 120.500 -0.009 0.000 2.170 62 R HA -0.123 4.218 4.340 0.000 0.000 0.242 62 R C 1.922 178.214 176.300 -0.013 0.000 1.145 62 R CA 1.626 57.720 56.100 -0.010 0.000 0.984 62 R CB -0.621 29.673 30.300 -0.009 0.000 0.869 62 R HN 0.101 nan 8.270 nan 0.000 0.455 63 A N 0.855 123.666 122.820 -0.015 0.000 1.873 63 A HA -0.023 4.297 4.320 0.000 0.000 0.215 63 A C 2.363 179.935 177.584 -0.020 0.000 1.186 63 A CA 1.529 53.555 52.037 -0.019 0.000 0.616 63 A CB -0.680 18.307 19.000 -0.022 0.000 0.823 63 A HN 0.175 nan 8.150 nan 0.000 0.442 64 V N 0.185 120.088 119.914 -0.018 0.000 2.220 64 V HA -0.339 3.781 4.120 0.000 0.000 0.246 64 V C 2.341 178.426 176.094 -0.014 0.000 1.049 64 V CA 2.415 64.706 62.300 -0.016 0.000 1.003 64 V CB -1.121 30.694 31.823 -0.012 0.000 0.634 64 V HN 0.661 nan 8.190 nan 0.000 0.444 65 E N -0.123 120.070 120.200 -0.012 0.000 2.196 65 E HA -0.358 3.992 4.350 0.000 0.000 0.222 65 E C 2.346 178.938 176.600 -0.012 0.000 1.072 65 E CA 2.389 58.782 56.400 -0.011 0.000 0.902 65 E CB -0.283 29.411 29.700 -0.010 0.000 0.780 65 E HN 0.600 nan 8.360 nan 0.000 0.467 66 R N 0.146 120.638 120.500 -0.014 0.000 2.119 66 R HA 0.002 4.342 4.340 0.000 0.000 0.222 66 R C 2.586 178.875 176.300 -0.018 0.000 1.088 66 R CA 0.590 56.681 56.100 -0.016 0.000 0.984 66 R CB -0.267 30.023 30.300 -0.017 0.000 0.884 66 R HN 0.165 nan 8.270 nan 0.000 0.447 67 L N 1.475 122.686 121.223 -0.020 0.000 2.081 67 L HA -0.148 4.192 4.340 0.000 0.000 0.212 67 L C 2.417 179.276 176.870 -0.019 0.000 1.080 67 L CA 1.302 56.128 54.840 -0.023 0.000 0.754 67 L CB -0.356 41.688 42.059 -0.025 0.000 0.893 67 L HN 0.343 nan 8.230 nan 0.000 0.433 68 M N -0.971 118.620 119.600 -0.015 0.000 2.581 68 M HA 0.086 4.567 4.480 0.000 0.000 0.224 68 M C 0.619 176.911 176.300 -0.012 0.000 1.171 68 M CA 0.856 56.148 55.300 -0.013 0.000 0.993 68 M CB -0.011 32.583 32.600 -0.010 0.000 1.685 68 M HN 0.161 nan 8.290 nan 0.000 0.479 69 R N -0.186 120.306 120.500 -0.013 0.000 2.572 69 R HA 0.329 4.669 4.340 0.000 0.000 0.370 69 R C 1.176 177.468 176.300 -0.014 0.000 1.005 69 R CA 0.284 56.377 56.100 -0.013 0.000 1.146 69 R CB 0.473 30.766 30.300 -0.011 0.000 1.390 69 R HN 0.439 nan 8.270 nan 0.000 0.553 70 G N 0.980 109.770 108.800 -0.016 0.000 3.126 70 G HA2 -0.005 3.955 3.960 0.000 0.000 0.224 70 G HA3 -0.005 3.955 3.960 0.000 0.000 0.224 70 G C 0.454 175.344 174.900 -0.017 0.000 1.142 70 G CA -0.344 44.745 45.100 -0.018 0.000 0.759 70 G HN 0.018 nan 8.290 nan 0.000 0.550 71 R N 1.213 121.703 120.500 -0.016 0.000 2.442 71 R HA 0.148 4.488 4.340 0.000 0.000 0.291 71 R C -1.039 175.252 176.300 -0.016 0.000 1.069 71 R CA -0.364 55.727 56.100 -0.015 0.000 1.022 71 R CB 0.335 30.627 30.300 -0.013 0.000 0.976 71 R HN -0.024 nan 8.270 nan 0.000 0.443 72 D N 4.172 124.562 120.400 -0.017 0.000 2.348 72 D HA 0.189 4.829 4.640 0.000 0.000 0.253 72 D C -0.262 176.025 176.300 -0.021 0.000 1.161 72 D CA 0.163 54.150 54.000 -0.021 0.000 0.876 72 D CB 0.779 41.567 40.800 -0.021 0.000 1.160 72 D HN 0.281 nan 8.370 nan 0.000 0.459 73 L N 3.357 124.565 121.223 -0.025 0.000 2.330 73 L HA 0.512 4.852 4.340 0.000 0.000 0.271 73 L C -1.752 175.099 176.870 -0.033 0.000 1.013 73 L CA -1.892 52.933 54.840 -0.025 0.000 0.816 73 L CB 1.084 43.130 42.059 -0.022 0.000 1.287 73 L HN 0.202 nan 8.230 nan 0.000 0.435 74 P HA 0.095 nan 4.420 nan 0.000 0.270 74 P C -0.635 176.640 177.300 -0.043 0.000 1.223 74 P CA -0.463 62.614 63.100 -0.039 0.000 0.785 74 P CB 0.468 32.151 31.700 -0.029 0.000 0.923 75 V N 2.253 122.132 119.914 -0.058 0.000 2.529 75 V HA -0.015 4.105 4.120 0.000 0.000 0.292 75 V C 0.429 176.502 176.094 -0.034 0.000 1.028 75 V CA 0.001 62.268 62.300 -0.055 0.000 1.074 75 V CB 0.364 32.137 31.823 -0.083 0.000 0.958 75 V HN 0.347 nan 8.190 nan 0.000 0.481 76 L N 6.988 128.196 121.223 -0.024 0.000 2.265 76 L HA 0.574 4.914 4.340 0.000 0.000 0.289 76 L C -0.681 176.184 176.870 -0.009 0.000 1.033 76 L CA -0.101 54.730 54.840 -0.014 0.000 0.814 76 L CB 1.238 43.290 42.059 -0.011 0.000 1.203 76 L HN 0.601 nan 8.230 nan 0.000 0.423 77 L N 8.072 129.292 121.223 -0.005 0.000 2.353 77 L HA 0.644 4.984 4.340 0.000 0.000 0.270 77 L C -2.177 174.695 176.870 0.004 0.000 1.003 77 L CA -1.398 53.442 54.840 -0.000 0.000 0.862 77 L CB 0.831 42.891 42.059 0.001 0.000 1.221 77 L HN 0.518 nan 8.230 nan 0.000 0.430 78 P HA 0.308 nan 4.420 nan 0.000 0.268 78 P C -0.941 176.365 177.300 0.009 0.000 1.204 78 P CA 0.134 63.238 63.100 0.007 0.000 0.768 78 P CB 0.657 32.361 31.700 0.005 0.000 0.842 79 I N 1.232 121.809 120.570 0.012 0.000 2.498 79 I HA 0.457 4.627 4.170 0.000 0.000 0.290 79 I C 0.118 176.245 176.117 0.017 0.000 1.032 79 I CA -1.249 60.061 61.300 0.016 0.000 1.073 79 I CB 2.174 40.187 38.000 0.023 0.000 1.251 79 I HN 0.336 nan 8.210 nan 0.000 0.426 80 A N 3.734 126.565 122.820 0.018 0.000 2.363 80 A HA 0.569 4.889 4.320 0.000 0.000 0.270 80 A C 0.983 178.582 177.584 0.024 0.000 1.121 80 A CA 0.412 52.460 52.037 0.018 0.000 0.800 80 A CB 0.189 19.198 19.000 0.016 0.000 1.052 80 A HN 1.304 nan 8.150 nan 0.000 0.493 81 G N 1.777 110.588 108.800 0.018 0.000 2.314 81 G HA2 -0.214 3.747 3.960 0.000 0.000 0.292 81 G HA3 -0.214 3.747 3.960 0.000 0.000 0.292 81 G C 0.585 175.486 174.900 0.001 0.000 1.059 81 G CA 0.375 45.483 45.100 0.013 0.000 0.982 81 G HN 0.860 nan 8.290 nan 0.000 0.505 82 L N -1.056 120.163 121.223 -0.006 0.000 2.137 82 L HA -0.194 4.147 4.340 0.000 0.000 0.213 82 L C 3.077 179.842 176.870 -0.174 0.000 1.085 82 L CA 2.330 57.138 54.840 -0.053 0.000 0.760 82 L CB -0.366 41.684 42.059 -0.015 0.000 0.893 82 L HN 0.492 nan 8.230 nan 0.000 0.434 83 K N -0.233 120.121 120.400 -0.077 0.000 2.044 83 K HA -0.200 4.121 4.320 0.000 0.000 0.210 83 K C 1.795 178.270 176.600 -0.208 0.000 1.049 83 K CA 1.356 57.620 56.287 -0.037 0.000 0.927 83 K CB -0.266 32.265 32.500 0.052 0.000 0.713 83 K HN 0.294 nan 8.250 nan 0.000 0.443 84 E N 0.732 120.817 120.200 -0.191 0.000 2.333 84 E HA -0.180 4.170 4.350 0.000 0.000 0.200 84 E C 1.758 178.022 176.600 -0.560 0.000 1.010 84 E CA 0.978 57.243 56.400 -0.225 0.000 0.841 84 E CB -0.418 29.231 29.700 -0.086 0.000 0.757 84 E HN 0.362 nan 8.360 nan 0.000 0.508 85 A N 0.059 122.316 122.820 -0.938 0.000 2.178 85 A HA -0.094 4.226 4.320 0.000 0.000 0.218 85 A C 1.551 178.559 177.584 -0.960 0.000 1.157 85 A CA 0.631 51.815 52.037 -1.421 0.000 0.689 85 A CB -0.739 17.498 19.000 -1.271 0.000 0.787 85 A HN 0.219 nan 8.150 nan 0.000 0.465 86 F N -1.029 118.738 119.950 -0.305 0.000 2.695 86 F HA 0.097 4.624 4.527 0.000 0.000 0.303 86 F C 2.270 177.945 175.800 -0.209 0.000 1.091 86 F CA 0.001 57.882 58.000 -0.200 0.000 1.300 86 F CB 0.323 39.246 39.000 -0.128 0.000 1.071 86 F HN 0.242 nan 8.300 nan 0.000 0.578 87 Q N 0.223 119.931 119.800 -0.153 0.000 2.302 87 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 87 Q C 1.052 176.910 176.000 -0.236 0.000 0.936 87 Q CA 0.467 56.185 55.803 -0.142 0.000 0.886 87 Q CB 0.493 29.167 28.738 -0.106 0.000 0.986 87 Q HN 0.303 nan 8.270 nan 0.000 0.487 88 G N 0.067 108.722 108.800 -0.241 0.000 2.675 88 G HA2 0.200 4.160 3.960 0.000 0.000 0.297 88 G HA3 0.200 4.160 3.960 0.000 0.000 0.297 88 G C -0.348 174.463 174.900 -0.149 0.000 1.399 88 G CA -0.526 44.441 45.100 -0.221 0.000 0.981 88 G HN 0.222 nan 8.290 nan 0.000 0.519 89 H N 1.817 120.907 119.070 0.033 0.000 2.882 89 H HA -0.077 4.479 4.556 0.000 0.000 0.294 89 H C -0.187 175.170 175.328 0.048 0.000 1.103 89 H CA 0.995 57.069 56.048 0.043 0.000 1.263 89 H CB 0.339 30.123 29.762 0.037 0.000 1.335 89 H HN 0.458 nan 8.280 nan 0.000 0.668 90 D N 0.195 120.674 120.400 0.132 0.000 2.656 90 D HA 0.075 4.715 4.640 0.000 0.000 0.303 90 D C 1.242 177.604 176.300 0.102 0.000 1.199 90 D CA -0.302 53.767 54.000 0.115 0.000 0.797 90 D CB 0.135 40.998 40.800 0.105 0.000 1.170 90 D HN -0.101 nan 8.370 nan 0.000 0.509 91 V N 1.238 121.198 119.914 0.077 0.000 2.317 91 V HA -0.251 3.869 4.120 0.000 0.000 0.251 91 V C 2.379 178.523 176.094 0.083 0.000 1.065 91 V CA 2.136 64.453 62.300 0.028 0.000 1.049 91 V CB -0.320 31.523 31.823 0.033 0.000 0.651 91 V HN 0.523 nan 8.190 nan 0.000 0.450 92 E N -0.006 120.244 120.200 0.082 0.000 2.153 92 E HA -0.164 4.186 4.350 0.000 0.000 0.194 92 E C 2.228 178.872 176.600 0.074 0.000 0.988 92 E CA 1.326 57.769 56.400 0.072 0.000 0.811 92 E CB -0.313 29.423 29.700 0.059 0.000 0.746 92 E HN 0.615 nan 8.360 nan 0.000 0.466 93 G N -0.220 108.630 108.800 0.084 0.000 2.408 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.213 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.213 93 G C 1.324 176.259 174.900 0.058 0.000 1.177 93 G CA 0.575 45.713 45.100 0.062 0.000 0.802 93 G HN 0.377 nan 8.290 nan 0.000 0.533 94 Y N 1.024 121.310 120.300 -0.023 0.000 2.040 94 Y HA -0.288 4.262 4.550 0.000 0.000 0.275 94 Y C 2.895 178.767 175.900 -0.047 0.000 1.171 94 Y CA 2.353 60.426 58.100 -0.045 0.000 1.123 94 Y CB -0.002 38.411 38.460 -0.078 0.000 0.963 94 Y HN 0.080 nan 8.280 nan 0.000 0.493 95 M N -0.144 119.571 119.600 0.192 0.000 2.213 95 M HA -0.205 4.276 4.480 0.000 0.000 0.263 95 M C 2.268 178.569 176.300 0.002 0.000 1.062 95 M CA 1.593 56.946 55.300 0.088 0.000 1.105 95 M CB -1.270 31.383 32.600 0.090 0.000 1.385 95 M HN 0.332 nan 8.290 nan 0.000 0.417 96 R N 0.308 120.810 120.500 0.004 0.000 2.096 96 R HA -0.144 4.196 4.340 0.000 0.000 0.235 96 R C 1.953 178.230 176.300 -0.037 0.000 1.127 96 R CA 1.203 57.300 56.100 -0.005 0.000 0.968 96 R CB 0.162 30.467 30.300 0.008 0.000 0.861 96 R HN 0.311 nan 8.270 nan 0.000 0.440 97 E N 0.400 120.548 120.200 -0.088 0.000 2.112 97 E HA -0.140 4.210 4.350 0.000 0.000 0.190 97 E C 1.925 178.427 176.600 -0.162 0.000 0.979 97 E CA 0.418 56.743 56.400 -0.125 0.000 0.814 97 E CB -0.194 29.408 29.700 -0.163 0.000 0.762 97 E HN 0.184 nan 8.360 nan 0.000 0.460 98 L N 0.924 122.012 121.223 -0.225 0.000 1.989 98 L HA -0.161 4.179 4.340 0.000 0.000 0.211 98 L C 2.318 179.143 176.870 -0.075 0.000 1.071 98 L CA 1.438 56.169 54.840 -0.181 0.000 0.749 98 L CB -0.740 41.214 42.059 -0.175 0.000 0.890 98 L HN -0.093 nan 8.230 nan 0.000 0.431 99 V N -0.057 119.834 119.914 -0.038 0.000 2.358 99 V HA -0.254 3.866 4.120 0.000 0.000 0.246 99 V C 2.798 178.904 176.094 0.020 0.000 1.047 99 V CA 1.959 64.261 62.300 0.003 0.000 1.035 99 V CB -0.725 31.113 31.823 0.025 0.000 0.658 99 V HN 0.513 nan 8.190 nan 0.000 0.452 100 R N 0.199 120.703 120.500 0.006 0.000 2.120 100 R HA -0.151 4.189 4.340 0.000 0.000 0.234 100 R C 2.311 178.602 176.300 -0.015 0.000 1.123 100 R CA 1.422 57.526 56.100 0.007 0.000 0.975 100 R CB -0.125 30.166 30.300 -0.014 0.000 0.866 100 R HN 0.454 nan 8.270 nan 0.000 0.446 101 K N -0.816 119.561 120.400 -0.039 0.000 2.211 101 K HA -0.057 4.264 4.320 0.000 0.000 0.203 101 K C 1.708 178.294 176.600 -0.023 0.000 1.050 101 K CA 1.764 58.025 56.287 -0.043 0.000 0.945 101 K CB 0.166 32.623 32.500 -0.070 0.000 0.732 101 K HN 0.241 nan 8.250 nan 0.000 0.451 102 T N 0.822 115.370 114.554 -0.010 0.000 3.010 102 T HA 0.054 4.404 4.350 0.000 0.000 0.252 102 T C 1.740 176.457 174.700 0.028 0.000 1.047 102 T CA 0.717 62.819 62.100 0.004 0.000 1.140 102 T CB 0.164 69.033 68.868 0.003 0.000 0.885 102 T HN 0.348 nan 8.240 nan 0.000 0.464 103 I N -2.330 118.275 120.570 0.057 0.000 4.240 103 I HA 0.590 4.760 4.170 0.000 0.000 0.331 103 I C 1.360 177.571 176.117 0.156 0.000 1.381 103 I CA 0.229 61.596 61.300 0.112 0.000 1.136 103 I CB 0.412 38.491 38.000 0.132 0.000 1.137 103 I HN 0.345 nan 8.210 nan 0.000 0.411 104 G N 1.790 110.631 108.800 0.068 0.000 2.241 104 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 104 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 104 G C -0.115 174.718 174.900 -0.112 0.000 0.998 104 G CA 0.016 45.094 45.100 -0.038 0.000 0.621 104 G HN 0.350 nan 8.290 nan 0.000 0.519 105 F N 2.554 122.494 119.950 -0.018 0.000 2.411 105 F HA 0.429 4.956 4.527 0.000 0.000 0.355 105 F C 0.283 176.073 175.800 -0.016 0.000 1.117 105 F CA -0.795 57.196 58.000 -0.015 0.000 1.139 105 F CB 1.099 40.092 39.000 -0.012 0.000 1.120 105 F HN -0.099 nan 8.300 nan 0.000 0.493 106 D N 5.263 125.710 120.400 0.078 0.000 2.344 106 D HA 0.096 4.737 4.640 0.000 0.000 0.253 106 D C 0.010 176.379 176.300 0.116 0.000 1.255 106 D CA 0.275 54.315 54.000 0.066 0.000 0.894 106 D CB 0.897 41.703 40.800 0.011 0.000 1.067 106 D HN 0.423 nan 8.370 nan 0.000 0.492 107 I N 1.820 122.448 120.570 0.097 0.000 2.440 107 I HA 0.114 4.284 4.170 0.000 0.000 0.294 107 I C 0.097 176.245 176.117 0.053 0.000 0.995 107 I CA -0.677 60.672 61.300 0.083 0.000 1.306 107 I CB 0.779 38.816 38.000 0.062 0.000 1.407 107 I HN -0.100 nan 8.210 nan 0.000 0.501 108 K N 7.274 127.702 120.400 0.047 0.000 2.751 108 K HA 0.376 4.697 4.320 0.000 0.000 0.252 108 K C -0.813 175.803 176.600 0.027 0.000 1.277 108 K CA 0.041 56.349 56.287 0.035 0.000 1.226 108 K CB -0.484 32.036 32.500 0.034 0.000 1.658 108 K HN 0.483 nan 8.250 nan 0.000 0.303 109 L N 0.000 121.239 121.223 0.027 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.855 54.840 0.025 0.000 0.813 109 L CB 0.000 42.075 42.059 0.027 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502