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 1p3h_1_J DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.323 56.287 0.060 0.000 0.838 2 K CB 0.000 32.551 32.500 0.086 0.000 1.064 3 V N 0.887 120.742 119.914 -0.097 0.000 2.614 3 V HA 0.370 4.490 4.120 0.000 0.000 0.291 3 V C -0.009 175.919 176.094 -0.277 0.000 1.049 3 V CA -0.218 61.970 62.300 -0.187 0.000 1.038 3 V CB 0.933 32.622 31.823 -0.223 0.000 0.980 3 V HN 0.822 nan 8.190 nan 0.000 0.481 4 N N 4.889 123.472 118.700 -0.196 0.000 2.372 4 N HA 0.433 5.173 4.740 0.000 0.000 0.285 4 N C -0.839 174.559 175.510 -0.186 0.000 1.008 4 N CA -0.761 52.171 53.050 -0.196 0.000 0.880 4 N CB 2.294 40.706 38.487 -0.125 0.000 1.239 4 N HN 0.738 nan 8.380 nan 0.000 0.484 5 I N 1.637 122.074 120.570 -0.222 0.000 2.396 5 I HA 0.110 4.280 4.170 0.000 0.000 0.289 5 I C 0.051 176.090 176.117 -0.130 0.000 1.056 5 I CA -0.337 60.854 61.300 -0.182 0.000 1.365 5 I CB 0.603 38.468 38.000 -0.225 0.000 1.407 5 I HN 0.342 nan 8.210 nan 0.000 0.509 6 K N 7.424 127.765 120.400 -0.099 0.000 2.404 6 K HA 0.415 4.735 4.320 0.000 0.000 0.257 6 K C -2.401 174.159 176.600 -0.065 0.000 1.026 6 K CA -1.486 54.755 56.287 -0.076 0.000 0.951 6 K CB 0.814 33.276 32.500 -0.063 0.000 1.203 6 K HN 0.258 nan 8.250 nan 0.000 0.446 7 P HA 0.022 nan 4.420 nan 0.000 0.268 7 P C -0.692 176.580 177.300 -0.048 0.000 1.208 7 P CA -0.132 62.935 63.100 -0.055 0.000 0.777 7 P CB 0.600 32.267 31.700 -0.056 0.000 0.875 8 L N 1.387 122.587 121.223 -0.038 0.000 2.334 8 L HA 0.329 4.669 4.340 0.000 0.000 0.270 8 L C 0.937 177.786 176.870 -0.035 0.000 1.018 8 L CA -0.765 54.056 54.840 -0.031 0.000 0.811 8 L CB 1.110 43.161 42.059 -0.013 0.000 1.271 8 L HN 0.433 nan 8.230 nan 0.000 0.443 9 E N 1.119 121.293 120.200 -0.044 0.000 3.304 9 E HA -0.306 4.044 4.350 0.000 0.000 0.365 9 E C 0.003 176.562 176.600 -0.069 0.000 1.512 9 E CA 2.038 58.405 56.400 -0.055 0.000 1.642 9 E CB -0.574 29.118 29.700 -0.013 0.000 1.738 9 E HN 0.957 nan 8.360 nan 0.000 0.483 10 D N 1.198 121.570 120.400 -0.047 0.000 2.722 10 D HA 0.189 4.829 4.640 0.000 0.000 0.239 10 D C -0.438 175.843 176.300 -0.033 0.000 1.249 10 D CA -0.021 53.953 54.000 -0.045 0.000 0.830 10 D CB -0.254 40.526 40.800 -0.033 0.000 1.025 10 D HN 0.163 nan 8.370 nan 0.000 0.486 11 K N 0.550 120.929 120.400 -0.036 0.000 2.118 11 K HA 0.659 4.979 4.320 0.000 0.000 0.254 11 K C 0.230 176.804 176.600 -0.044 0.000 0.961 11 K CA -0.935 55.331 56.287 -0.034 0.000 0.876 11 K CB 2.215 34.697 32.500 -0.030 0.000 1.077 11 K HN 0.214 nan 8.250 nan 0.000 0.440 12 I N -1.276 119.264 120.570 -0.049 0.000 2.934 12 I HA 0.485 4.656 4.170 0.000 0.000 0.306 12 I C -1.383 174.695 176.117 -0.065 0.000 1.110 12 I CA -1.456 59.810 61.300 -0.056 0.000 1.019 12 I CB 1.523 39.490 38.000 -0.055 0.000 1.227 12 I HN 0.328 nan 8.210 nan 0.000 0.434 13 L N 5.095 126.285 121.223 -0.055 0.000 2.282 13 L HA 0.687 5.027 4.340 0.000 0.000 0.288 13 L C -0.860 176.000 176.870 -0.018 0.000 1.033 13 L CA -0.271 54.547 54.840 -0.036 0.000 0.807 13 L CB 1.518 43.550 42.059 -0.045 0.000 1.209 13 L HN 0.545 nan 8.230 nan 0.000 0.423 14 V N 4.718 124.613 119.914 -0.032 0.000 2.680 14 V HA 0.420 4.540 4.120 0.000 0.000 0.309 14 V C -0.420 175.682 176.094 0.013 0.000 1.052 14 V CA -0.706 61.549 62.300 -0.075 0.000 0.908 14 V CB 1.798 33.408 31.823 -0.354 0.000 1.001 14 V HN 0.778 nan 8.190 nan 0.000 0.431 15 Q N 2.911 122.710 119.800 -0.001 0.000 2.360 15 Q HA 0.618 4.958 4.340 0.000 0.000 0.254 15 Q C -0.012 175.924 176.000 -0.107 0.000 0.975 15 Q CA -0.593 55.111 55.803 -0.166 0.000 0.912 15 Q CB 1.303 29.941 28.738 -0.167 0.000 1.212 15 Q HN 0.953 nan 8.270 nan 0.000 0.452 16 A N 4.650 127.403 122.820 -0.112 0.000 2.522 16 A HA 0.064 4.384 4.320 0.000 0.000 0.256 16 A C 0.160 177.729 177.584 -0.025 0.000 1.086 16 A CA -0.015 52.030 52.037 0.013 0.000 0.763 16 A CB 0.071 19.088 19.000 0.029 0.000 1.024 16 A HN 0.920 nan 8.150 nan 0.000 0.502 17 N N 1.380 120.093 118.700 0.021 0.000 2.282 17 N HA 0.059 4.800 4.740 0.000 0.000 0.240 17 N C -0.026 175.485 175.510 0.003 0.000 1.182 17 N CA 0.051 53.100 53.050 -0.001 0.000 0.874 17 N CB 0.699 39.191 38.487 0.009 0.000 1.126 17 N HN 0.898 nan 8.380 nan 0.000 0.516 18 E N 0.481 120.686 120.200 0.008 0.000 2.280 18 E HA 0.617 4.967 4.350 0.000 0.000 0.264 18 E C -1.018 175.579 176.600 -0.005 0.000 1.064 18 E CA -0.631 55.768 56.400 -0.003 0.000 0.900 18 E CB 1.329 31.026 29.700 -0.006 0.000 1.123 18 E HN 0.102 nan 8.360 nan 0.000 0.418 19 A N 2.606 125.421 122.820 -0.008 0.000 2.398 19 A HA 0.281 4.601 4.320 0.000 0.000 0.301 19 A C -0.942 176.638 177.584 -0.006 0.000 1.041 19 A CA -0.839 51.194 52.037 -0.007 0.000 0.711 19 A CB 0.852 19.847 19.000 -0.008 0.000 1.240 19 A HN 0.738 nan 8.150 nan 0.000 0.420 20 E N 1.459 121.657 120.200 -0.003 0.000 2.481 20 E HA 0.234 4.584 4.350 0.000 0.000 0.263 20 E C -0.540 176.058 176.600 -0.003 0.000 0.992 20 E CA 0.274 56.673 56.400 -0.002 0.000 0.938 20 E CB 0.077 29.777 29.700 -0.000 0.000 0.933 20 E HN 0.335 nan 8.360 nan 0.000 0.453 21 T N 2.271 116.824 114.554 -0.003 0.000 2.859 21 T HA 0.341 4.691 4.350 0.000 0.000 0.281 21 T C -0.318 174.381 174.700 -0.002 0.000 1.005 21 T CA -0.774 61.324 62.100 -0.003 0.000 1.025 21 T CB 1.476 70.341 68.868 -0.005 0.000 0.977 21 T HN 0.627 nan 8.240 nan 0.000 0.458 22 T N 0.005 114.558 114.554 -0.002 0.000 2.767 22 T HA 0.520 4.870 4.350 0.000 0.000 0.288 22 T C 0.756 175.455 174.700 -0.002 0.000 0.963 22 T CA -0.954 61.145 62.100 -0.002 0.000 1.019 22 T CB 0.576 69.443 68.868 -0.002 0.000 0.923 22 T HN 0.690 nan 8.240 nan 0.000 0.468 23 T N 1.019 115.573 114.554 -0.001 0.000 2.734 23 T HA 0.396 4.746 4.350 0.000 0.000 0.314 23 T C 1.870 176.569 174.700 -0.001 0.000 1.057 23 T CA -0.290 61.809 62.100 -0.001 0.000 1.047 23 T CB 0.186 69.054 68.868 -0.000 0.000 0.991 23 T HN 0.856 nan 8.240 nan 0.000 0.540 24 A N 1.174 123.993 122.820 -0.001 0.000 1.908 24 A HA -0.052 4.268 4.320 0.000 0.000 0.218 24 A C 2.650 180.233 177.584 -0.001 0.000 1.181 24 A CA 2.002 54.038 52.037 -0.001 0.000 0.627 24 A CB -1.431 17.569 19.000 -0.001 0.000 0.818 24 A HN 0.851 nan 8.150 nan 0.000 0.445 25 S N -2.012 113.687 115.700 -0.001 0.000 2.447 25 S HA 0.243 4.713 4.470 0.000 0.000 0.233 25 S C 1.589 176.189 174.600 -0.001 0.000 1.006 25 S CA 1.368 59.568 58.200 -0.001 0.000 0.957 25 S CB -0.013 63.187 63.200 -0.000 0.000 0.773 25 S HN 1.583 nan 8.310 nan 0.000 0.507 26 G N 0.201 109.001 108.800 -0.001 0.000 2.284 26 G HA2 -0.165 3.795 3.960 0.000 0.000 0.201 26 G HA3 -0.165 3.795 3.960 0.000 0.000 0.201 26 G C 0.104 175.004 174.900 -0.000 0.000 0.998 26 G CA -0.335 44.764 45.100 -0.001 0.000 0.651 26 G HN 0.370 nan 8.290 nan 0.000 0.489 27 L N 0.786 122.009 121.223 0.000 0.000 2.489 27 L HA 0.431 4.771 4.340 0.000 0.000 0.285 27 L C 0.609 177.479 176.870 0.001 0.000 1.259 27 L CA 0.099 54.940 54.840 0.001 0.000 0.828 27 L CB 0.606 42.666 42.059 0.001 0.000 1.094 27 L HN 0.015 nan 8.230 nan 0.000 0.524 28 V N 2.296 122.211 119.914 0.002 0.000 2.638 28 V HA 0.391 4.511 4.120 0.000 0.000 0.306 28 V C -0.536 175.560 176.094 0.003 0.000 1.052 28 V CA -0.379 61.922 62.300 0.002 0.000 0.885 28 V CB 2.023 33.847 31.823 0.002 0.000 0.999 28 V HN 0.405 nan 8.190 nan 0.000 0.424 29 I N 6.786 127.359 120.570 0.004 0.000 2.464 29 I HA 0.419 4.589 4.170 0.000 0.000 0.277 29 I C -1.753 174.369 176.117 0.008 0.000 1.040 29 I CA -1.367 59.937 61.300 0.006 0.000 1.153 29 I CB 1.568 39.571 38.000 0.006 0.000 1.274 29 I HN 0.527 nan 8.210 nan 0.000 0.469 30 P HA 0.090 nan 4.420 nan 0.000 0.269 30 P C -0.448 176.863 177.300 0.018 0.000 1.215 30 P CA -0.238 62.870 63.100 0.013 0.000 0.780 30 P CB 0.981 32.690 31.700 0.013 0.000 0.898 31 D N 0.706 121.120 120.400 0.023 0.000 2.713 31 D HA 0.049 4.689 4.640 0.000 0.000 0.229 31 D C 0.922 177.246 176.300 0.039 0.000 1.136 31 D CA -0.055 53.965 54.000 0.032 0.000 1.010 31 D CB -0.451 40.371 40.800 0.035 0.000 1.084 31 D HN 0.140 nan 8.370 nan 0.000 0.495 32 T N 0.406 114.980 114.554 0.032 0.000 2.778 32 T HA -0.180 4.170 4.350 0.000 0.000 0.269 32 T C 1.762 176.483 174.700 0.034 0.000 1.050 32 T CA 1.512 63.628 62.100 0.027 0.000 1.137 32 T CB 0.040 68.919 68.868 0.020 0.000 0.860 32 T HN 0.488 nan 8.240 nan 0.000 0.468 33 A N 0.693 123.549 122.820 0.061 0.000 2.014 33 A HA 0.083 4.403 4.320 0.000 0.000 0.218 33 A C 1.002 178.687 177.584 0.169 0.000 1.163 33 A CA 0.729 52.832 52.037 0.110 0.000 0.652 33 A CB -0.202 18.877 19.000 0.132 0.000 0.808 33 A HN 0.524 nan 8.150 nan 0.000 0.449 34 K N -0.828 119.653 120.400 0.135 0.000 3.393 34 K HA -0.211 4.109 4.320 0.000 0.000 0.272 34 K C 0.123 176.901 176.600 0.298 0.000 1.004 34 K CA 0.916 57.302 56.287 0.165 0.000 0.764 34 K CB -1.138 31.430 32.500 0.114 0.000 1.373 34 K HN 0.868 nan 8.250 nan 0.000 0.458 35 E N -0.284 120.025 120.200 0.181 0.000 2.330 35 E HA 0.042 4.392 4.350 0.000 0.000 0.200 35 E C 0.476 177.082 176.600 0.010 0.000 0.922 35 E CA -0.153 56.297 56.400 0.083 0.000 0.935 35 E CB 0.191 29.901 29.700 0.018 0.000 0.917 35 E HN 0.329 nan 8.360 nan 0.000 0.491 36 K N 2.847 123.255 120.400 0.013 0.000 2.270 36 K HA 0.160 4.480 4.320 0.000 0.000 0.276 36 K C -2.173 174.398 176.600 -0.049 0.000 1.023 36 K CA -2.078 54.195 56.287 -0.024 0.000 0.955 36 K CB 0.507 32.994 32.500 -0.023 0.000 0.975 36 K HN -0.074 nan 8.250 nan 0.000 0.471 37 P HA 0.076 nan 4.420 nan 0.000 0.276 37 P C -1.223 175.923 177.300 -0.257 0.000 1.244 37 P CA -0.163 62.837 63.100 -0.166 0.000 0.801 37 P CB 1.144 32.763 31.700 -0.135 0.000 1.006 38 Q N -0.245 119.232 119.800 -0.538 0.000 2.587 38 Q HA 0.481 4.822 4.340 0.000 0.000 0.293 38 Q C -0.801 174.813 176.000 -0.644 0.000 1.083 38 Q CA -0.860 54.621 55.803 -0.536 0.000 0.792 38 Q CB 2.073 30.538 28.738 -0.455 0.000 1.484 38 Q HN 0.470 nan 8.270 nan 0.000 0.446 39 E N -0.518 119.516 120.200 -0.276 0.000 2.199 39 E HA 0.668 5.018 4.350 0.000 0.000 0.269 39 E C -1.110 175.573 176.600 0.139 0.000 0.899 39 E CA -0.503 55.855 56.400 -0.069 0.000 0.772 39 E CB 1.711 31.390 29.700 -0.034 0.000 1.155 39 E HN 0.735 nan 8.360 nan 0.000 0.408 40 G N 1.307 110.282 108.800 0.291 0.000 2.682 40 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 40 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 40 G C -1.268 173.715 174.900 0.138 0.000 1.341 40 G CA -0.495 44.756 45.100 0.251 0.000 0.784 40 G HN 0.400 nan 8.290 nan 0.000 0.497 41 T N 0.358 114.954 114.554 0.069 0.000 2.829 41 T HA 0.511 4.861 4.350 0.000 0.000 0.280 41 T C -0.069 174.647 174.700 0.025 0.000 0.999 41 T CA -0.321 61.805 62.100 0.044 0.000 0.983 41 T CB 1.792 70.680 68.868 0.034 0.000 0.968 41 T HN 0.457 nan 8.240 nan 0.000 0.446 42 V N 4.161 124.087 119.914 0.019 0.000 2.479 42 V HA 0.077 4.198 4.120 0.000 0.000 0.281 42 V C 1.078 177.183 176.094 0.018 0.000 1.031 42 V CA 0.126 62.428 62.300 0.004 0.000 1.038 42 V CB 0.807 32.629 31.823 -0.002 0.000 0.981 42 V HN 0.857 nan 8.190 nan 0.000 0.478 43 V N 3.727 123.658 119.914 0.028 0.000 3.085 43 V HA 0.459 4.579 4.120 0.000 0.000 0.245 43 V C 0.770 176.864 176.094 -0.000 0.000 1.114 43 V CA 1.128 63.452 62.300 0.040 0.000 1.108 43 V CB 0.415 32.301 31.823 0.106 0.000 0.798 43 V HN 0.925 nan 8.190 nan 0.000 0.471 44 A N 0.232 123.041 122.820 -0.018 0.000 2.547 44 A HA 0.735 5.055 4.320 0.000 0.000 0.297 44 A C -1.147 176.412 177.584 -0.041 0.000 1.056 44 A CA -0.257 51.757 52.037 -0.038 0.000 0.688 44 A CB 2.040 21.005 19.000 -0.059 0.000 1.282 44 A HN 0.600 nan 8.150 nan 0.000 0.400 45 V N -0.121 119.767 119.914 -0.043 0.000 2.735 45 V HA 0.966 5.086 4.120 0.000 0.000 0.310 45 V C 0.493 176.555 176.094 -0.055 0.000 1.061 45 V CA -0.048 62.224 62.300 -0.046 0.000 0.913 45 V CB 1.253 33.051 31.823 -0.041 0.000 1.005 45 V HN 1.679 nan 8.190 nan 0.000 0.428 46 G N 2.637 111.403 108.800 -0.058 0.000 2.634 46 G HA2 0.497 4.457 3.960 0.000 0.000 0.255 46 G HA3 0.497 4.457 3.960 0.000 0.000 0.255 46 G C -1.009 173.839 174.900 -0.086 0.000 1.205 46 G CA -0.711 44.348 45.100 -0.068 0.000 0.884 46 G HN 0.721 nan 8.290 nan 0.000 0.549 47 P HA 0.078 nan 4.420 nan 0.000 0.220 47 P C 0.898 178.090 177.300 -0.180 0.000 1.148 47 P CA 1.504 64.515 63.100 -0.148 0.000 0.803 47 P CB 0.159 31.748 31.700 -0.184 0.000 0.782 48 G N -0.419 108.278 108.800 -0.172 0.000 2.440 48 G HA2 -0.088 3.872 3.960 0.000 0.000 0.684 48 G HA3 -0.088 3.872 3.960 0.000 0.000 0.684 48 G C -1.344 173.426 174.900 -0.217 0.000 1.309 48 G CA -0.821 44.180 45.100 -0.164 0.000 0.931 48 G HN 0.411 nan 8.290 nan 0.000 0.612 49 R N -0.722 119.690 120.500 -0.147 0.000 2.459 49 R HA 0.481 4.821 4.340 0.000 0.000 0.281 49 R C -0.067 176.157 176.300 -0.127 0.000 1.050 49 R CA -0.698 55.336 56.100 -0.110 0.000 1.055 49 R CB 0.516 30.808 30.300 -0.013 0.000 1.045 49 R HN 0.549 nan 8.270 nan 0.000 0.495 50 W N 3.915 125.214 121.300 -0.002 0.000 2.210 50 W HA -0.031 4.629 4.660 0.000 0.000 0.330 50 W C 0.557 177.076 176.519 -0.001 0.000 1.334 50 W CA -0.248 57.096 57.345 -0.002 0.000 1.227 50 W CB 0.381 29.840 29.460 -0.002 0.000 1.178 50 W HN 0.633 nan 8.180 nan 0.000 0.560 51 D N 1.163 121.730 120.400 0.279 0.000 2.384 51 D HA -0.077 4.563 4.640 0.000 0.000 0.244 51 D C 1.125 177.516 176.300 0.150 0.000 1.251 51 D CA -0.219 53.879 54.000 0.162 0.000 0.961 51 D CB 0.303 41.178 40.800 0.125 0.000 1.116 51 D HN 0.652 nan 8.370 nan 0.000 0.484 52 E N -0.344 119.910 120.200 0.090 0.000 2.114 52 E HA -0.338 4.012 4.350 0.000 0.000 0.199 52 E C 1.141 177.770 176.600 0.049 0.000 1.008 52 E CA 1.905 58.342 56.400 0.061 0.000 0.810 52 E CB -0.052 29.673 29.700 0.041 0.000 0.739 52 E HN 0.604 nan 8.360 nan 0.000 0.456 53 D N -1.628 118.806 120.400 0.056 0.000 2.084 53 D HA -0.072 4.568 4.640 0.000 0.000 0.196 53 D C 1.115 177.418 176.300 0.005 0.000 0.985 53 D CA 2.176 56.195 54.000 0.032 0.000 0.826 53 D CB 0.043 40.869 40.800 0.043 0.000 0.978 53 D HN 0.356 nan 8.370 nan 0.000 0.456 54 G N -0.175 108.661 108.800 0.060 0.000 2.141 54 G HA2 -0.209 3.751 3.960 0.000 0.000 0.164 54 G HA3 -0.209 3.751 3.960 0.000 0.000 0.164 54 G C 0.555 175.369 174.900 -0.144 0.000 1.009 54 G CA 0.458 45.496 45.100 -0.102 0.000 0.677 54 G HN 0.541 nan 8.290 nan 0.000 0.508 55 E N -1.253 119.073 120.200 0.210 0.000 2.508 55 E HA 0.424 4.774 4.350 0.000 0.000 0.217 55 E C 0.669 177.570 176.600 0.502 0.000 0.896 55 E CA -0.092 56.483 56.400 0.291 0.000 1.118 55 E CB 0.664 30.439 29.700 0.126 0.000 1.133 55 E HN 0.160 nan 8.360 nan 0.000 0.526 56 K N 0.945 121.605 120.400 0.433 0.000 2.371 56 K HA 0.378 4.698 4.320 0.000 0.000 0.251 56 K C -1.231 175.369 176.600 -0.001 0.000 0.934 56 K CA -0.773 55.618 56.287 0.173 0.000 0.798 56 K CB 1.534 34.092 32.500 0.096 0.000 1.204 56 K HN -0.150 nan 8.250 nan 0.000 0.427 57 R N 2.820 123.171 120.500 -0.247 0.000 2.349 57 R HA 0.396 4.736 4.340 0.000 0.000 0.299 57 R C -0.202 176.000 176.300 -0.163 0.000 1.027 57 R CA -0.605 55.281 56.100 -0.357 0.000 0.958 57 R CB 0.398 30.405 30.300 -0.487 0.000 1.047 57 R HN 0.657 nan 8.270 nan 0.000 0.468 58 I N 5.744 126.243 120.570 -0.117 0.000 2.347 58 I HA 0.114 4.284 4.170 0.000 0.000 0.294 58 I C -1.685 174.386 176.117 -0.077 0.000 1.090 58 I CA -1.672 59.589 61.300 -0.065 0.000 1.314 58 I CB 0.450 38.429 38.000 -0.034 0.000 1.423 58 I HN 0.155 nan 8.210 nan 0.000 0.503 59 P HA 0.042 nan 4.420 nan 0.000 0.266 59 P C -0.304 176.968 177.300 -0.048 0.000 1.193 59 P CA 0.089 63.152 63.100 -0.063 0.000 0.770 59 P CB 0.534 32.206 31.700 -0.047 0.000 0.836 60 L N 2.115 123.310 121.223 -0.047 0.000 2.454 60 L HA 0.231 4.571 4.340 0.000 0.000 0.256 60 L C 1.117 177.973 176.870 -0.023 0.000 1.136 60 L CA -0.106 54.714 54.840 -0.034 0.000 0.804 60 L CB 0.363 42.401 42.059 -0.036 0.000 1.181 60 L HN 0.329 nan 8.230 nan 0.000 0.469 61 D N 0.600 120.992 120.400 -0.014 0.000 2.427 61 D HA 0.160 4.800 4.640 0.000 0.000 0.224 61 D C -0.369 175.929 176.300 -0.004 0.000 1.157 61 D CA 0.355 54.350 54.000 -0.007 0.000 0.828 61 D CB 0.685 41.484 40.800 -0.002 0.000 0.974 61 D HN 0.229 nan 8.370 nan 0.000 0.498 62 V N -2.520 117.389 119.914 -0.007 0.000 2.962 62 V HA 0.964 5.084 4.120 0.000 0.000 0.313 62 V C -0.533 175.555 176.094 -0.009 0.000 1.099 62 V CA -1.132 61.166 62.300 -0.003 0.000 0.971 62 V CB 2.008 33.831 31.823 0.000 0.000 1.028 62 V HN -0.017 nan 8.190 nan 0.000 0.430 63 A N 1.478 124.295 122.820 -0.005 0.000 2.532 63 A HA 0.778 5.098 4.320 0.000 0.000 0.290 63 A C -0.439 177.143 177.584 -0.004 0.000 1.143 63 A CA -0.896 51.136 52.037 -0.008 0.000 0.728 63 A CB 1.229 20.225 19.000 -0.007 0.000 1.317 63 A HN 0.943 nan 8.150 nan 0.000 0.414 64 E N -0.288 119.909 120.200 -0.006 0.000 2.414 64 E HA 0.349 4.699 4.350 0.000 0.000 0.263 64 E C 1.089 177.693 176.600 0.006 0.000 1.000 64 E CA 1.331 57.731 56.400 0.000 0.000 0.914 64 E CB 0.362 30.060 29.700 -0.002 0.000 0.948 64 E HN 1.489 nan 8.360 nan 0.000 0.444 65 G N 3.247 112.054 108.800 0.013 0.000 2.234 65 G HA2 -0.225 3.736 3.960 0.000 0.000 0.235 65 G HA3 -0.225 3.736 3.960 0.000 0.000 0.235 65 G C -0.059 174.851 174.900 0.017 0.000 0.997 65 G CA -0.084 45.025 45.100 0.016 0.000 0.623 65 G HN 0.573 nan 8.290 nan 0.000 0.514 66 D N 1.597 122.007 120.400 0.016 0.000 2.414 66 D HA 0.482 5.122 4.640 0.000 0.000 0.242 66 D C 0.528 176.847 176.300 0.031 0.000 1.129 66 D CA 0.788 54.800 54.000 0.021 0.000 0.885 66 D CB 0.993 41.803 40.800 0.018 0.000 1.198 66 D HN 0.117 nan 8.370 nan 0.000 0.437 67 T N 1.331 115.906 114.554 0.035 0.000 2.799 67 T HA 0.515 4.865 4.350 0.000 0.000 0.286 67 T C 0.102 174.839 174.700 0.062 0.000 0.973 67 T CA -0.663 61.467 62.100 0.049 0.000 1.035 67 T CB 0.979 69.869 68.868 0.037 0.000 0.932 67 T HN 0.218 nan 8.240 nan 0.000 0.469 68 V N 1.125 121.101 119.914 0.103 0.000 3.102 68 V HA 0.744 4.864 4.120 0.000 0.000 0.312 68 V C -0.834 175.360 176.094 0.166 0.000 1.135 68 V CA -1.262 61.115 62.300 0.128 0.000 1.022 68 V CB 1.852 33.763 31.823 0.147 0.000 1.056 68 V HN 0.809 nan 8.190 nan 0.000 0.436 69 I N 2.724 123.362 120.570 0.112 0.000 2.404 69 I HA 0.717 4.887 4.170 0.000 0.000 0.293 69 I C -0.823 175.334 176.117 0.065 0.000 0.992 69 I CA -0.550 60.748 61.300 -0.002 0.000 1.149 69 I CB 1.754 39.735 38.000 -0.031 0.000 1.315 69 I HN 0.950 nan 8.210 nan 0.000 0.446 70 Y N 2.298 122.606 120.300 0.013 0.000 2.655 70 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 70 Y C -0.951 174.964 175.900 0.026 0.000 1.154 70 Y CA -1.303 56.808 58.100 0.019 0.000 1.055 70 Y CB 0.883 39.356 38.460 0.022 0.000 1.295 70 Y HN 0.296 nan 8.280 nan 0.000 0.465 71 S N 0.993 116.818 115.700 0.209 0.000 2.508 71 S HA 0.329 4.799 4.470 0.000 0.000 0.284 71 S C 0.413 175.185 174.600 0.287 0.000 1.192 71 S CA -0.980 57.311 58.200 0.152 0.000 1.070 71 S CB 1.481 64.754 63.200 0.123 0.000 1.004 71 S HN 0.705 nan 8.310 nan 0.000 0.493 72 K N 1.074 121.621 120.400 0.245 0.000 2.228 72 K HA 0.040 4.360 4.320 0.000 0.000 0.202 72 K C -0.243 176.488 176.600 0.219 0.000 1.051 72 K CA 0.485 56.926 56.287 0.257 0.000 0.960 72 K CB -0.018 32.602 32.500 0.201 0.000 0.743 72 K HN 0.556 nan 8.250 nan 0.000 0.458 73 Y N 1.021 121.363 120.300 0.069 0.000 2.717 73 Y HA -0.060 4.490 4.550 0.000 0.000 0.330 73 Y C 1.506 177.434 175.900 0.047 0.000 1.217 73 Y CA 1.436 59.564 58.100 0.047 0.000 1.506 73 Y CB 0.495 38.976 38.460 0.035 0.000 1.268 73 Y HN 0.452 nan 8.280 nan 0.000 0.561 74 G N 2.452 111.224 108.800 -0.048 0.000 2.267 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 74 G C 0.650 175.549 174.900 -0.001 0.000 0.998 74 G CA 0.077 45.171 45.100 -0.009 0.000 0.620 74 G HN 1.176 nan 8.290 nan 0.000 0.529 75 G N -0.655 108.157 108.800 0.020 0.000 2.572 75 G HA2 0.550 4.510 3.960 0.000 0.000 0.261 75 G HA3 0.550 4.510 3.960 0.000 0.000 0.261 75 G C -0.223 174.675 174.900 -0.002 0.000 1.197 75 G CA 0.788 45.899 45.100 0.019 0.000 0.870 75 G HN 0.686 nan 8.290 nan 0.000 0.548 76 T N 0.488 115.042 114.554 0.000 0.000 2.809 76 T HA 0.322 4.672 4.350 0.000 0.000 0.284 76 T C -0.182 174.530 174.700 0.020 0.000 0.992 76 T CA -0.405 61.696 62.100 0.001 0.000 0.957 76 T CB 1.768 70.633 68.868 -0.005 0.000 0.942 76 T HN 0.627 nan 8.240 nan 0.000 0.439 77 E N 3.255 123.473 120.200 0.029 0.000 2.354 77 E HA 0.345 4.695 4.350 0.000 0.000 0.269 77 E C -0.769 175.871 176.600 0.067 0.000 1.036 77 E CA -0.390 56.041 56.400 0.053 0.000 0.876 77 E CB 0.437 30.165 29.700 0.046 0.000 1.009 77 E HN 0.348 nan 8.360 nan 0.000 0.416 78 I N 4.091 124.731 120.570 0.116 0.000 2.586 78 I HA 0.228 4.398 4.170 0.000 0.000 0.288 78 I C -0.755 175.509 176.117 0.245 0.000 1.147 78 I CA -0.595 60.785 61.300 0.132 0.000 1.047 78 I CB 1.659 39.707 38.000 0.080 0.000 1.244 78 I HN 0.556 nan 8.210 nan 0.000 0.429 79 K N 5.670 126.191 120.400 0.203 0.000 2.164 79 K HA 0.636 4.957 4.320 0.000 0.000 0.258 79 K C -1.490 175.293 176.600 0.306 0.000 0.951 79 K CA -0.755 55.681 56.287 0.247 0.000 0.844 79 K CB 2.502 35.082 32.500 0.133 0.000 1.099 79 K HN 0.479 nan 8.250 nan 0.000 0.435 80 Y N 1.671 122.090 120.300 0.198 0.000 2.333 80 Y HA 0.104 4.655 4.550 0.000 0.000 0.319 80 Y C -0.933 175.062 175.900 0.159 0.000 1.200 80 Y CA -0.533 57.639 58.100 0.121 0.000 1.084 80 Y CB 1.162 39.637 38.460 0.024 0.000 1.268 80 Y HN 0.918 nan 8.280 nan 0.000 0.422 81 N N 4.000 122.464 118.700 -0.392 0.000 2.758 81 N HA -0.195 4.545 4.740 0.000 0.000 0.248 81 N C 0.492 175.974 175.510 -0.046 0.000 1.076 81 N CA 0.652 53.549 53.050 -0.254 0.000 0.696 81 N CB -0.811 37.592 38.487 -0.140 0.000 0.979 81 N HN 1.342 nan 8.380 nan 0.000 0.550 82 G N 0.478 109.260 108.800 -0.031 0.000 2.395 82 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 82 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 82 G C -0.326 174.586 174.900 0.019 0.000 0.953 82 G CA 1.118 46.218 45.100 0.001 0.000 1.207 82 G HN 0.661 nan 8.290 nan 0.000 0.503 83 E N -0.620 119.620 120.200 0.066 0.000 2.290 83 E HA 0.305 4.655 4.350 0.000 0.000 0.274 83 E C -0.382 176.172 176.600 -0.078 0.000 0.889 83 E CA -0.668 55.712 56.400 -0.032 0.000 0.760 83 E CB 1.532 31.232 29.700 0.000 0.000 1.206 83 E HN 0.425 nan 8.360 nan 0.000 0.419 84 E N 2.286 122.369 120.200 -0.196 0.000 2.259 84 E HA 0.237 4.587 4.350 0.000 0.000 0.281 84 E C -1.213 175.203 176.600 -0.307 0.000 1.037 84 E CA 0.033 56.358 56.400 -0.125 0.000 0.854 84 E CB 0.720 30.384 29.700 -0.060 0.000 1.051 84 E HN 0.289 nan 8.360 nan 0.000 0.409 85 Y N 1.798 122.114 120.300 0.028 0.000 2.602 85 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 85 Y C -0.563 175.326 175.900 -0.019 0.000 1.029 85 Y CA -1.112 56.988 58.100 -0.000 0.000 1.080 85 Y CB 1.378 39.836 38.460 -0.004 0.000 1.284 85 Y HN 0.359 nan 8.280 nan 0.000 0.485 86 L N 2.302 123.589 121.223 0.107 0.000 2.431 86 L HA 0.638 4.979 4.340 0.000 0.000 0.266 86 L C -1.605 175.248 176.870 -0.028 0.000 0.978 86 L CA -0.396 54.452 54.840 0.014 0.000 0.822 86 L CB 1.638 43.664 42.059 -0.055 0.000 1.310 86 L HN 0.540 nan 8.230 nan 0.000 0.409 87 I N 6.338 126.895 120.570 -0.022 0.000 2.328 87 I HA 0.429 4.599 4.170 0.000 0.000 0.287 87 I C -0.532 175.562 176.117 -0.039 0.000 1.012 87 I CA -0.468 60.810 61.300 -0.037 0.000 1.195 87 I CB 0.886 38.869 38.000 -0.028 0.000 1.350 87 I HN 0.501 nan 8.210 nan 0.000 0.464 88 L N 2.259 123.449 121.223 -0.056 0.000 2.303 88 L HA 0.722 5.062 4.340 0.000 0.000 0.256 88 L C -0.289 176.568 176.870 -0.022 0.000 1.034 88 L CA -0.833 53.989 54.840 -0.031 0.000 0.832 88 L CB 1.828 43.867 42.059 -0.033 0.000 1.403 88 L HN 0.212 nan 8.230 nan 0.000 0.419 89 S N 0.217 115.919 115.700 0.002 0.000 2.565 89 S HA 0.369 4.840 4.470 0.000 0.000 0.276 89 S C 1.155 175.759 174.600 0.007 0.000 1.326 89 S CA -0.003 58.200 58.200 0.005 0.000 1.045 89 S CB 1.590 64.801 63.200 0.018 0.000 0.918 89 S HN 0.831 nan 8.310 nan 0.000 0.505 90 A N 2.913 125.732 122.820 -0.001 0.000 2.186 90 A HA -0.154 4.166 4.320 0.000 0.000 0.219 90 A C 2.084 179.679 177.584 0.018 0.000 1.159 90 A CA 1.287 53.325 52.037 0.002 0.000 0.680 90 A CB -0.510 18.485 19.000 -0.008 0.000 0.787 90 A HN 0.892 nan 8.150 nan 0.000 0.467 91 R N -0.965 119.548 120.500 0.023 0.000 2.236 91 R HA -0.017 4.323 4.340 0.000 0.000 0.208 91 R C 0.189 176.517 176.300 0.046 0.000 1.036 91 R CA 1.333 57.451 56.100 0.030 0.000 1.001 91 R CB -0.381 29.936 30.300 0.029 0.000 0.896 91 R HN 0.188 nan 8.270 nan 0.000 0.464 92 D N 0.948 121.383 120.400 0.059 0.000 2.349 92 D HA 0.058 4.698 4.640 0.000 0.000 0.215 92 D C -0.059 176.312 176.300 0.118 0.000 1.016 92 D CA 0.339 54.393 54.000 0.091 0.000 0.870 92 D CB 0.444 41.311 40.800 0.112 0.000 0.917 92 D HN -0.015 nan 8.370 nan 0.000 0.524 93 V N 2.145 122.116 119.914 0.094 0.000 2.455 93 V HA 0.095 4.215 4.120 0.000 0.000 0.273 93 V C 1.601 177.742 176.094 0.078 0.000 1.045 93 V CA -0.131 62.236 62.300 0.113 0.000 0.976 93 V CB 1.325 33.193 31.823 0.075 0.000 0.993 93 V HN 0.006 nan 8.190 nan 0.000 0.475 94 L N 3.746 125.016 121.223 0.079 0.000 2.084 94 L HA 0.420 4.760 4.340 0.000 0.000 0.202 94 L C 1.032 177.922 176.870 0.034 0.000 1.074 94 L CA 1.351 56.217 54.840 0.043 0.000 0.757 94 L CB -0.158 41.917 42.059 0.026 0.000 0.918 94 L HN 0.772 nan 8.230 nan 0.000 0.444 95 A N -1.094 121.750 122.820 0.039 0.000 2.599 95 A HA 0.647 4.967 4.320 0.000 0.000 0.290 95 A C -1.438 176.168 177.584 0.037 0.000 1.101 95 A CA -0.423 51.632 52.037 0.029 0.000 0.674 95 A CB 1.412 20.422 19.000 0.017 0.000 1.277 95 A HN -0.203 nan 8.150 nan 0.000 0.419 96 V N 0.717 120.648 119.914 0.028 0.000 2.435 96 V HA 0.497 4.617 4.120 0.000 0.000 0.290 96 V C -0.378 175.730 176.094 0.022 0.000 1.030 96 V CA -0.504 61.814 62.300 0.030 0.000 0.881 96 V CB 1.542 33.379 31.823 0.023 0.000 0.983 96 V HN 0.651 nan 8.190 nan 0.000 0.445 97 V N 4.522 124.450 119.914 0.024 0.000 2.350 97 V HA 0.456 4.576 4.120 0.000 0.000 0.276 97 V C 0.254 176.356 176.094 0.015 0.000 1.028 97 V CA -0.323 61.986 62.300 0.016 0.000 0.860 97 V CB 1.574 33.406 31.823 0.015 0.000 0.990 97 V HN 0.994 nan 8.190 nan 0.000 0.453 98 S N 5.427 121.133 115.700 0.010 0.000 2.449 98 S HA 0.605 5.075 4.470 0.000 0.000 0.310 98 S C -0.191 174.413 174.600 0.007 0.000 1.096 98 S CA -1.150 57.055 58.200 0.009 0.000 1.095 98 S CB 1.531 64.735 63.200 0.008 0.000 1.007 98 S HN 0.526 nan 8.310 nan 0.000 0.474 99 K N 0.000 120.404 120.400 0.007 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.005 0.000 0.838 99 K CB 0.000 32.503 32.500 0.005 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543