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 1iue_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFYNITLRTN DGEKKIECNE DEYILDASER QNVELPYSCR GGSCSTCAAK DATA SEQUENCE LVEGEVDNDD QSYLDEEQIK KKYILLCTCY PKSDCVIETH KEDELHDM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.270 177.584 -0.523 0.000 1.274 1 A CA 0.000 51.860 52.037 -0.295 0.000 0.836 1 A CB 0.000 18.799 19.000 -0.336 0.000 0.831 2 F N -0.112 119.576 119.950 -0.437 0.000 2.458 2 F HA 0.748 5.276 4.527 0.001 0.000 0.330 2 F C -0.216 175.266 175.800 -0.530 0.000 1.082 2 F CA 0.154 57.945 58.000 -0.348 0.000 0.995 2 F CB 1.582 40.488 39.000 -0.155 0.000 1.170 2 F HN 0.516 nan 8.300 nan 0.000 0.478 3 Y N 0.562 120.977 120.300 0.192 0.000 2.536 3 Y HA 0.365 4.916 4.550 0.002 0.000 0.347 3 Y C -0.241 175.731 175.900 0.121 0.000 1.000 3 Y CA -1.342 56.831 58.100 0.122 0.000 1.051 3 Y CB 1.551 40.055 38.460 0.074 0.000 1.259 3 Y HN 0.400 nan 8.280 nan 0.000 0.468 4 N N 2.878 121.735 118.700 0.262 0.000 2.419 4 N HA 0.309 5.049 4.740 0.000 0.000 0.264 4 N C -1.154 174.440 175.510 0.139 0.000 1.031 4 N CA -0.173 52.975 53.050 0.163 0.000 0.951 4 N CB 1.243 39.798 38.487 0.114 0.000 1.101 4 N HN 0.402 nan 8.380 nan 0.000 0.488 5 I N 1.884 122.526 120.570 0.119 0.000 2.339 5 I HA 0.183 4.353 4.170 0.000 0.000 0.290 5 I C 0.548 176.707 176.117 0.069 0.000 0.994 5 I CA -0.410 60.945 61.300 0.092 0.000 1.191 5 I CB 0.862 38.919 38.000 0.095 0.000 1.343 5 I HN 0.180 nan 8.210 nan 0.000 0.458 6 T N 7.765 122.352 114.554 0.055 0.000 2.762 6 T HA 0.484 4.834 4.350 0.000 0.000 0.303 6 T C 0.270 174.997 174.700 0.045 0.000 0.977 6 T CA -0.325 61.802 62.100 0.045 0.000 0.961 6 T CB 0.286 69.175 68.868 0.036 0.000 0.944 6 T HN 0.251 nan 8.240 nan 0.000 0.481 7 L N 4.609 125.862 121.223 0.050 0.000 2.257 7 L HA 0.454 4.795 4.340 0.000 0.000 0.290 7 L C 0.757 177.660 176.870 0.055 0.000 1.044 7 L CA -0.550 54.324 54.840 0.057 0.000 0.810 7 L CB 0.784 42.884 42.059 0.068 0.000 1.193 7 L HN 0.368 nan 8.230 nan 0.000 0.425 8 R N 2.331 122.863 120.500 0.053 0.000 2.369 8 R HA 0.240 4.580 4.340 0.000 0.000 0.310 8 R C 0.327 176.665 176.300 0.064 0.000 1.141 8 R CA -0.299 55.828 56.100 0.045 0.000 1.116 8 R CB 0.868 31.187 30.300 0.032 0.000 1.135 8 R HN 0.653 nan 8.270 nan 0.000 0.529 9 T N -1.785 112.804 114.554 0.059 0.000 2.867 9 T HA 0.065 4.415 4.350 0.000 0.000 0.286 9 T C 1.306 175.965 174.700 -0.068 0.000 1.022 9 T CA -0.772 61.361 62.100 0.056 0.000 0.933 9 T CB 0.750 69.665 68.868 0.078 0.000 1.280 9 T HN 0.511 nan 8.240 nan 0.000 0.566 10 N N -0.535 118.001 118.700 -0.274 0.000 2.461 10 N HA -0.011 4.729 4.740 0.000 0.000 0.188 10 N C 0.108 175.521 175.510 -0.162 0.000 1.134 10 N CA 0.398 53.289 53.050 -0.265 0.000 0.878 10 N CB -0.158 38.049 38.487 -0.466 0.000 0.972 10 N HN 0.741 nan 8.380 nan 0.000 0.456 11 D N -0.138 120.191 120.400 -0.119 0.000 2.891 11 D HA 0.369 5.009 4.640 0.000 0.000 0.332 11 D C 0.214 176.500 176.300 -0.024 0.000 1.369 11 D CA 0.238 54.202 54.000 -0.059 0.000 0.827 11 D CB -0.007 40.766 40.800 -0.045 0.000 1.141 11 D HN 0.412 nan 8.370 nan 0.000 0.464 12 G N 0.714 109.501 108.800 -0.021 0.000 2.710 12 G HA2 -0.178 3.782 3.960 0.000 0.000 0.668 12 G HA3 -0.178 3.782 3.960 0.000 0.000 0.668 12 G C -0.676 174.230 174.900 0.010 0.000 1.320 12 G CA -0.697 44.401 45.100 -0.003 0.000 0.860 12 G HN 0.299 nan 8.290 nan 0.000 0.538 13 E N 0.223 120.432 120.200 0.014 0.000 2.227 13 E HA 0.535 4.885 4.350 0.000 0.000 0.282 13 E C -0.268 176.348 176.600 0.027 0.000 1.015 13 E CA -0.730 55.684 56.400 0.023 0.000 0.823 13 E CB 0.452 30.164 29.700 0.019 0.000 1.081 13 E HN 0.334 nan 8.360 nan 0.000 0.396 14 K N 3.405 123.827 120.400 0.035 0.000 2.316 14 K HA 0.426 4.746 4.320 0.000 0.000 0.251 14 K C -0.879 175.745 176.600 0.041 0.000 0.934 14 K CA -0.993 55.317 56.287 0.038 0.000 0.802 14 K CB 1.712 34.240 32.500 0.045 0.000 1.171 14 K HN 0.324 nan 8.250 nan 0.000 0.426 15 K N 2.602 123.024 120.400 0.038 0.000 2.265 15 K HA 0.492 4.812 4.320 0.000 0.000 0.267 15 K C 0.142 176.770 176.600 0.046 0.000 0.994 15 K CA -0.732 55.580 56.287 0.042 0.000 0.860 15 K CB 0.802 33.322 32.500 0.034 0.000 1.099 15 K HN 0.641 nan 8.250 nan 0.000 0.448 16 I N -1.309 119.296 120.570 0.059 0.000 2.994 16 I HA 0.461 4.631 4.170 0.000 0.000 0.306 16 I C -0.360 175.811 176.117 0.090 0.000 1.195 16 I CA -0.919 60.420 61.300 0.066 0.000 1.001 16 I CB 2.007 40.047 38.000 0.068 0.000 1.244 16 I HN 0.551 nan 8.210 nan 0.000 0.437 17 E N 2.971 123.233 120.200 0.104 0.000 2.232 17 E HA 0.761 5.111 4.350 0.000 0.000 0.264 17 E C -1.361 175.365 176.600 0.210 0.000 0.973 17 E CA -0.850 55.647 56.400 0.161 0.000 0.849 17 E CB 2.162 31.949 29.700 0.146 0.000 1.198 17 E HN 0.857 nan 8.360 nan 0.000 0.407 18 C N 2.132 121.592 119.300 0.268 0.000 2.811 18 C HA 0.387 4.847 4.460 0.000 0.000 0.352 18 C C -1.005 174.040 174.990 0.091 0.000 1.098 18 C CA -0.756 58.384 59.018 0.203 0.000 1.295 18 C CB 1.065 28.900 27.740 0.158 0.000 1.758 18 C HN 0.904 nan 8.230 nan 0.000 0.488 19 N N 2.567 121.164 118.700 -0.172 0.000 2.518 19 N HA 0.062 4.802 4.740 0.000 0.000 0.266 19 N C 1.213 176.590 175.510 -0.222 0.000 1.196 19 N CA 0.634 53.285 53.050 -0.665 0.000 0.947 19 N CB 1.141 39.125 38.487 -0.838 0.000 1.098 19 N HN 0.908 nan 8.380 nan 0.000 0.450 20 E N 1.434 121.514 120.200 -0.200 0.000 2.401 20 E HA -0.154 4.196 4.350 0.000 0.000 0.199 20 E C -0.332 176.223 176.600 -0.076 0.000 1.023 20 E CA 1.056 57.472 56.400 0.027 0.000 0.859 20 E CB 0.116 29.881 29.700 0.110 0.000 0.780 20 E HN 0.430 nan 8.360 nan 0.000 0.523 21 D N 1.468 121.764 120.400 -0.174 0.000 2.342 21 D HA 0.066 4.706 4.640 0.000 0.000 0.221 21 D C -0.137 176.153 176.300 -0.015 0.000 1.101 21 D CA 0.251 54.118 54.000 -0.221 0.000 0.837 21 D CB 0.189 40.852 40.800 -0.228 0.000 0.938 21 D HN 0.574 nan 8.370 nan 0.000 0.508 22 E N -1.031 119.235 120.200 0.109 0.000 2.416 22 E HA 0.293 4.643 4.350 0.000 0.000 0.273 22 E C -0.884 175.728 176.600 0.020 0.000 0.935 22 E CA -0.940 55.456 56.400 -0.006 0.000 0.784 22 E CB 1.028 30.698 29.700 -0.050 0.000 1.301 22 E HN -0.053 nan 8.360 nan 0.000 0.454 23 Y N 1.018 121.284 120.300 -0.058 0.000 2.346 23 Y HA 0.172 4.721 4.550 -0.001 0.000 0.330 23 Y C 1.585 177.449 175.900 -0.060 0.000 1.178 23 Y CA -0.787 57.213 58.100 -0.166 0.000 1.331 23 Y CB 0.834 39.161 38.460 -0.222 0.000 1.253 23 Y HN 0.465 nan 8.280 nan 0.000 0.529 24 I N 1.779 122.429 120.570 0.133 0.000 2.264 24 I HA -0.329 3.841 4.170 0.000 0.000 0.248 24 I C 2.199 178.350 176.117 0.057 0.000 1.111 24 I CA 1.061 62.413 61.300 0.087 0.000 1.382 24 I CB -0.199 37.841 38.000 0.067 0.000 1.060 24 I HN 0.675 nan 8.210 nan 0.000 0.418 25 L N 0.888 122.128 121.223 0.029 0.000 2.012 25 L HA -0.262 4.078 4.340 0.000 0.000 0.210 25 L C 2.067 178.929 176.870 -0.013 0.000 1.073 25 L CA 2.047 56.879 54.840 -0.013 0.000 0.748 25 L CB -0.828 41.188 42.059 -0.073 0.000 0.891 25 L HN 0.228 nan 8.230 nan 0.000 0.431 26 D N -0.258 120.150 120.400 0.013 0.000 2.117 26 D HA -0.160 4.480 4.640 0.000 0.000 0.198 26 D C 2.112 178.426 176.300 0.024 0.000 0.982 26 D CA 1.503 55.505 54.000 0.004 0.000 0.828 26 D CB -0.072 40.742 40.800 0.024 0.000 0.967 26 D HN 0.521 nan 8.370 nan 0.000 0.464 27 A N 0.863 123.713 122.820 0.050 0.000 1.877 27 A HA -0.179 4.142 4.320 0.000 0.000 0.216 27 A C 2.383 180.003 177.584 0.060 0.000 1.186 27 A CA 2.049 54.127 52.037 0.069 0.000 0.620 27 A CB -0.728 18.330 19.000 0.096 0.000 0.822 27 A HN 0.211 nan 8.150 nan 0.000 0.443 28 S N -0.569 115.163 115.700 0.053 0.000 2.359 28 S HA -0.215 4.255 4.470 0.000 0.000 0.224 28 S C 1.919 176.543 174.600 0.040 0.000 1.035 28 S CA 1.793 60.023 58.200 0.050 0.000 1.018 28 S CB -0.382 62.847 63.200 0.048 0.000 0.876 28 S HN 0.655 nan 8.310 nan 0.000 0.448 29 E N 0.579 120.793 120.200 0.023 0.000 2.085 29 E HA -0.207 4.143 4.350 0.000 0.000 0.194 29 E C 2.283 178.896 176.600 0.022 0.000 0.994 29 E CA 1.456 57.866 56.400 0.017 0.000 0.801 29 E CB -0.186 29.503 29.700 -0.018 0.000 0.743 29 E HN 0.694 nan 8.360 nan 0.000 0.453 30 R N 0.675 121.189 120.500 0.023 0.000 2.235 30 R HA -0.085 4.255 4.340 0.000 0.000 0.213 30 R C 1.371 177.688 176.300 0.028 0.000 1.059 30 R CA 1.054 57.169 56.100 0.024 0.000 0.997 30 R CB -0.094 30.222 30.300 0.028 0.000 0.884 30 R HN 0.122 nan 8.270 nan 0.000 0.462 31 Q N 0.891 120.712 119.800 0.034 0.000 2.212 31 Q HA 0.166 4.506 4.340 0.000 0.000 0.213 31 Q C -0.566 175.453 176.000 0.033 0.000 0.874 31 Q CA -0.326 55.497 55.803 0.033 0.000 0.965 31 Q CB 0.514 29.277 28.738 0.041 0.000 1.074 31 Q HN 0.355 nan 8.270 nan 0.000 0.473 32 N N -0.488 118.232 118.700 0.033 0.000 2.747 32 N HA -0.142 4.598 4.740 0.000 0.000 0.249 32 N C -1.206 174.330 175.510 0.044 0.000 1.107 32 N CA 0.599 53.670 53.050 0.036 0.000 0.707 32 N CB -1.419 37.086 38.487 0.029 0.000 1.054 32 N HN 0.042 nan 8.380 nan 0.000 0.555 33 V N 1.159 121.103 119.914 0.051 0.000 2.275 33 V HA 0.133 4.253 4.120 0.000 0.000 0.272 33 V C 0.492 176.631 176.094 0.076 0.000 1.028 33 V CA -0.692 61.646 62.300 0.063 0.000 0.810 33 V CB 1.545 33.406 31.823 0.064 0.000 1.043 33 V HN 0.020 nan 8.190 nan 0.000 0.453 34 E N 5.170 125.424 120.200 0.089 0.000 2.366 34 E HA 0.365 4.715 4.350 0.000 0.000 0.266 34 E C -0.673 176.006 176.600 0.131 0.000 1.015 34 E CA 0.110 56.577 56.400 0.111 0.000 0.906 34 E CB 1.617 31.383 29.700 0.111 0.000 0.979 34 E HN 0.488 nan 8.360 nan 0.000 0.443 35 L N 4.266 125.556 121.223 0.112 0.000 2.354 35 L HA 0.452 4.792 4.340 0.000 0.000 0.264 35 L C -2.153 174.743 176.870 0.043 0.000 1.008 35 L CA -2.261 52.591 54.840 0.020 0.000 0.819 35 L CB 2.153 44.213 42.059 0.002 0.000 1.339 35 L HN 0.295 nan 8.230 nan 0.000 0.420 36 P HA 0.237 nan 4.420 nan 0.000 0.271 36 P C -1.685 175.636 177.300 0.036 0.000 1.218 36 P CA 0.158 63.184 63.100 -0.123 0.000 0.780 36 P CB 0.805 32.360 31.700 -0.241 0.000 0.901 37 Y N -1.655 118.584 120.300 -0.101 0.000 2.810 37 Y HA 0.471 5.021 4.550 -0.000 0.000 0.355 37 Y C -0.133 175.718 175.900 -0.080 0.000 1.211 37 Y CA -0.319 57.724 58.100 -0.094 0.000 1.112 37 Y CB -0.092 38.321 38.460 -0.079 0.000 1.383 37 Y HN 0.472 nan 8.280 nan 0.000 0.458 38 S N -0.427 115.308 115.700 0.058 0.000 5.084 38 S HA 0.004 4.474 4.470 0.000 0.000 0.156 38 S C 1.564 176.223 174.600 0.098 0.000 1.073 38 S CA 0.521 58.709 58.200 -0.021 0.000 1.336 38 S CB -0.316 62.822 63.200 -0.103 0.000 1.919 38 S HN 1.592 nan 8.310 nan 0.000 0.624 39 C N 3.009 122.328 119.300 0.031 0.000 2.450 39 C HA 0.421 4.881 4.460 0.000 0.000 0.279 39 C C 1.659 176.666 174.990 0.029 0.000 1.335 39 C CA 0.812 59.841 59.018 0.018 0.000 1.749 39 C CB -1.730 25.995 27.740 -0.024 0.000 1.963 39 C HN 0.751 nan 8.230 nan 0.000 0.501 40 R N -0.055 120.463 120.500 0.031 0.000 3.946 40 R HA -0.155 4.185 4.340 0.000 0.000 0.329 40 R C 0.955 177.212 176.300 -0.073 0.000 1.209 40 R CA 0.660 56.740 56.100 -0.033 0.000 0.909 40 R CB -2.335 27.936 30.300 -0.049 0.000 1.355 40 R HN 0.800 nan 8.270 nan 0.000 0.539 41 G N -1.274 107.488 108.800 -0.063 0.000 3.228 41 G HA2 0.415 4.375 3.960 0.000 0.000 0.245 41 G HA3 0.415 4.375 3.960 0.000 0.000 0.245 41 G C 0.979 175.828 174.900 -0.085 0.000 1.051 41 G CA 0.549 45.610 45.100 -0.065 0.000 0.809 41 G HN 0.632 nan 8.290 nan 0.000 0.531 42 G N 0.434 109.174 108.800 -0.100 0.000 2.176 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 42 G C 1.272 176.170 174.900 -0.004 0.000 0.979 42 G CA 1.040 46.092 45.100 -0.081 0.000 0.641 42 G HN 1.415 nan 8.290 nan 0.000 0.530 43 S N -1.193 114.505 115.700 -0.003 0.000 2.540 43 S HA 0.488 4.958 4.470 0.000 0.000 0.218 43 S C 1.249 175.855 174.600 0.011 0.000 0.977 43 S CA 0.919 59.151 58.200 0.053 0.000 0.918 43 S CB -0.403 62.819 63.200 0.038 0.000 0.806 43 S HN 1.797 nan 8.310 nan 0.000 0.496 44 C N 0.751 119.957 119.300 -0.157 0.000 3.157 44 C HA 0.910 5.370 4.460 0.000 0.000 0.368 44 C C 1.558 176.099 174.990 -0.749 0.000 1.623 44 C CA 0.038 58.781 59.018 -0.458 0.000 1.530 44 C CB 1.039 28.618 27.740 -0.268 0.000 2.152 44 C HN 0.349 nan 8.230 nan 0.000 0.456 45 S N -1.050 114.170 115.700 -0.800 0.000 2.523 45 S HA 0.064 4.534 4.470 0.000 0.000 0.217 45 S C 1.079 175.529 174.600 -0.250 0.000 0.996 45 S CA 0.772 58.630 58.200 -0.570 0.000 0.921 45 S CB -0.763 62.106 63.200 -0.552 0.000 0.829 45 S HN 0.888 nan 8.310 nan 0.000 0.495 46 T N 2.553 116.977 114.554 -0.216 0.000 2.699 46 T HA -0.168 4.182 4.350 0.000 0.000 0.268 46 T C 1.957 176.597 174.700 -0.101 0.000 1.036 46 T CA 1.751 63.765 62.100 -0.143 0.000 1.147 46 T CB -1.019 67.767 68.868 -0.136 0.000 0.862 46 T HN 0.875 nan 8.240 nan 0.000 0.446 47 C N 1.874 121.129 119.300 -0.075 0.000 2.625 47 C HA 0.776 5.237 4.460 0.000 0.000 0.285 47 C C 1.313 176.281 174.990 -0.037 0.000 1.279 47 C CA -1.658 57.331 59.018 -0.049 0.000 1.698 47 C CB -1.988 25.739 27.740 -0.021 0.000 1.821 47 C HN 0.496 nan 8.230 nan 0.000 0.600 48 A N 1.176 123.983 122.820 -0.022 0.000 2.587 48 A HA 0.493 4.813 4.320 0.000 0.000 0.235 48 A C 0.572 178.208 177.584 0.086 0.000 1.044 48 A CA 1.043 53.111 52.037 0.052 0.000 0.754 48 A CB -0.278 18.756 19.000 0.058 0.000 0.968 48 A HN 1.638 nan 8.150 nan 0.000 0.509 49 A N 2.262 125.164 122.820 0.136 0.000 2.552 49 A HA 0.846 5.166 4.320 0.000 0.000 0.288 49 A C -0.403 177.253 177.584 0.120 0.000 1.193 49 A CA -0.606 51.499 52.037 0.114 0.000 0.713 49 A CB 1.197 20.229 19.000 0.053 0.000 1.305 49 A HN 0.923 nan 8.150 nan 0.000 0.424 50 K N 0.284 120.691 120.400 0.013 0.000 2.443 50 K HA 0.558 4.878 4.320 0.000 0.000 0.252 50 K C -1.809 174.734 176.600 -0.096 0.000 0.933 50 K CA -0.649 55.550 56.287 -0.146 0.000 0.792 50 K CB 1.568 33.897 32.500 -0.285 0.000 1.185 50 K HN 0.586 nan 8.250 nan 0.000 0.425 51 L N 6.045 127.205 121.223 -0.105 0.000 2.325 51 L HA 0.150 4.490 4.340 0.000 0.000 0.284 51 L C 0.202 177.029 176.870 -0.072 0.000 1.089 51 L CA 0.358 55.160 54.840 -0.064 0.000 0.836 51 L CB 1.126 43.156 42.059 -0.048 0.000 1.184 51 L HN 0.680 nan 8.230 nan 0.000 0.444 52 V N 3.597 123.482 119.914 -0.049 0.000 2.500 52 V HA 0.150 4.270 4.120 0.000 0.000 0.243 52 V C 0.742 176.816 176.094 -0.033 0.000 1.039 52 V CA 0.857 63.131 62.300 -0.043 0.000 1.053 52 V CB -0.286 31.521 31.823 -0.027 0.000 0.695 52 V HN 0.863 nan 8.190 nan 0.000 0.463 53 E N -1.757 118.427 120.200 -0.027 0.000 2.372 53 E HA 0.502 4.852 4.350 0.000 0.000 0.279 53 E C -0.462 176.120 176.600 -0.030 0.000 0.946 53 E CA 0.282 56.667 56.400 -0.025 0.000 0.769 53 E CB 2.039 31.729 29.700 -0.017 0.000 1.230 53 E HN 0.355 nan 8.360 nan 0.000 0.442 54 G N 2.291 111.068 108.800 -0.039 0.000 2.462 54 G HA2 -0.034 3.926 3.960 0.000 0.000 0.685 54 G HA3 -0.034 3.926 3.960 0.000 0.000 0.685 54 G C -1.382 173.479 174.900 -0.066 0.000 1.295 54 G CA -0.785 44.279 45.100 -0.061 0.000 0.941 54 G HN 0.405 nan 8.290 nan 0.000 0.554 55 E N -0.748 119.393 120.200 -0.099 0.000 2.227 55 E HA 0.719 5.069 4.350 0.000 0.000 0.268 55 E C 0.283 176.840 176.600 -0.072 0.000 0.907 55 E CA -0.350 56.001 56.400 -0.082 0.000 0.786 55 E CB 2.201 31.842 29.700 -0.097 0.000 1.191 55 E HN 1.599 nan 8.360 nan 0.000 0.411 56 V N -1.478 118.423 119.914 -0.021 0.000 3.181 56 V HA 0.622 4.742 4.120 0.000 0.000 0.308 56 V C -1.074 175.058 176.094 0.063 0.000 1.214 56 V CA -0.989 61.328 62.300 0.027 0.000 1.053 56 V CB 2.568 34.413 31.823 0.036 0.000 1.069 56 V HN 0.520 nan 8.190 nan 0.000 0.441 57 D N 1.429 121.911 120.400 0.137 0.000 2.440 57 D HA 0.329 4.969 4.640 0.000 0.000 0.252 57 D C -0.505 175.919 176.300 0.206 0.000 1.180 57 D CA -0.043 54.063 54.000 0.176 0.000 0.894 57 D CB 1.249 42.189 40.800 0.232 0.000 1.111 57 D HN 0.842 nan 8.370 nan 0.000 0.544 58 N N 3.001 121.768 118.700 0.112 0.000 2.275 58 N HA 0.019 4.759 4.740 0.000 0.000 0.236 58 N C -0.002 175.540 175.510 0.053 0.000 1.154 58 N CA -0.348 52.735 53.050 0.055 0.000 0.866 58 N CB 0.510 39.014 38.487 0.027 0.000 1.093 58 N HN 0.215 nan 8.380 nan 0.000 0.515 59 D N 0.844 121.301 120.400 0.095 0.000 2.309 59 D HA -0.119 4.521 4.640 0.000 0.000 0.212 59 D C 0.657 176.998 176.300 0.069 0.000 0.968 59 D CA 0.929 54.975 54.000 0.078 0.000 0.882 59 D CB 0.145 40.998 40.800 0.088 0.000 0.918 59 D HN 0.343 nan 8.370 nan 0.000 0.503 60 D N 0.428 120.872 120.400 0.073 0.000 2.347 60 D HA -0.050 4.590 4.640 0.000 0.000 0.215 60 D C 1.058 177.345 176.300 -0.022 0.000 0.976 60 D CA 0.320 54.346 54.000 0.044 0.000 0.884 60 D CB -0.018 40.820 40.800 0.062 0.000 0.915 60 D HN 0.417 nan 8.370 nan 0.000 0.526 61 Q N 0.119 119.900 119.800 -0.031 0.000 2.382 61 Q HA 0.316 4.656 4.340 0.000 0.000 0.229 61 Q C 0.751 176.760 176.000 0.014 0.000 1.006 61 Q CA -0.044 55.744 55.803 -0.025 0.000 0.916 61 Q CB 1.085 29.815 28.738 -0.012 0.000 1.235 61 Q HN -0.086 nan 8.270 nan 0.000 0.512 62 S N -1.143 114.581 115.700 0.040 0.000 2.615 62 S HA 0.026 4.496 4.470 0.000 0.000 0.277 62 S C 0.933 175.572 174.600 0.065 0.000 1.068 62 S CA -0.058 58.167 58.200 0.042 0.000 1.315 62 S CB -0.642 62.580 63.200 0.036 0.000 1.193 62 S HN 0.669 nan 8.310 nan 0.000 0.656 63 Y N 3.123 123.410 120.300 -0.022 0.000 2.206 63 Y HA 0.445 4.996 4.550 0.001 0.000 0.292 63 Y C 0.532 176.422 175.900 -0.018 0.000 1.123 63 Y CA 0.410 58.498 58.100 -0.021 0.000 1.142 63 Y CB -0.101 38.343 38.460 -0.026 0.000 1.006 63 Y HN 0.165 nan 8.280 nan 0.000 0.518 64 L N 2.902 124.092 121.223 -0.056 0.000 2.453 64 L HA 0.084 4.424 4.340 0.000 0.000 0.272 64 L C -0.150 176.637 176.870 -0.139 0.000 1.182 64 L CA -0.283 54.478 54.840 -0.132 0.000 0.858 64 L CB 0.136 42.218 42.059 0.039 0.000 1.120 64 L HN 0.372 nan 8.230 nan 0.000 0.474 65 D N 0.376 120.679 120.400 -0.161 0.000 2.432 65 D HA 0.072 4.712 4.640 0.000 0.000 0.258 65 D C 0.703 176.975 176.300 -0.046 0.000 1.146 65 D CA -0.669 53.268 54.000 -0.105 0.000 1.015 65 D CB 0.725 41.453 40.800 -0.120 0.000 1.107 65 D HN 0.447 nan 8.370 nan 0.000 0.529 66 E N -0.240 119.942 120.200 -0.030 0.000 2.118 66 E HA -0.286 4.064 4.350 0.000 0.000 0.195 66 E C 1.635 178.238 176.600 0.005 0.000 0.992 66 E CA 1.803 58.199 56.400 -0.008 0.000 0.804 66 E CB -0.204 29.491 29.700 -0.008 0.000 0.741 66 E HN 0.682 nan 8.360 nan 0.000 0.458 67 E N -0.253 119.944 120.200 -0.004 0.000 2.077 67 E HA -0.257 4.093 4.350 0.000 0.000 0.193 67 E C 2.036 178.663 176.600 0.046 0.000 0.989 67 E CA 1.345 57.751 56.400 0.011 0.000 0.800 67 E CB -0.064 29.632 29.700 -0.006 0.000 0.746 67 E HN 0.420 nan 8.360 nan 0.000 0.452 68 Q N 0.095 119.919 119.800 0.039 0.000 2.123 68 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 68 Q C 2.342 178.461 176.000 0.198 0.000 0.966 68 Q CA 1.254 57.126 55.803 0.115 0.000 0.845 68 Q CB -0.000 28.740 28.738 0.004 0.000 0.907 68 Q HN 0.408 nan 8.270 nan 0.000 0.439 69 I N 0.684 121.316 120.570 0.103 0.000 2.252 69 I HA -0.250 3.920 4.170 0.000 0.000 0.245 69 I C 2.301 178.457 176.117 0.065 0.000 1.102 69 I CA 0.920 62.272 61.300 0.087 0.000 1.385 69 I CB -0.119 37.909 38.000 0.047 0.000 1.064 69 I HN 0.062 nan 8.210 nan 0.000 0.414 70 K N 1.672 122.103 120.400 0.052 0.000 2.147 70 K HA -0.142 4.178 4.320 0.000 0.000 0.205 70 K C 1.605 178.223 176.600 0.030 0.000 1.049 70 K CA 1.470 57.776 56.287 0.032 0.000 0.936 70 K CB -0.073 32.442 32.500 0.026 0.000 0.722 70 K HN 0.143 nan 8.250 nan 0.000 0.446 71 K N 0.538 120.981 120.400 0.072 0.000 2.522 71 K HA 0.035 4.355 4.320 0.000 0.000 0.194 71 K C -0.358 176.175 176.600 -0.112 0.000 1.026 71 K CA 0.126 56.442 56.287 0.049 0.000 1.119 71 K CB 0.362 32.987 32.500 0.207 0.000 0.856 71 K HN -0.000 nan 8.250 nan 0.000 0.513 72 K N -1.175 119.181 120.400 -0.074 0.000 3.391 72 K HA -0.196 4.124 4.320 0.000 0.000 0.307 72 K C -0.795 175.687 176.600 -0.197 0.000 1.304 72 K CA 1.014 57.217 56.287 -0.139 0.000 0.904 72 K CB -2.588 29.804 32.500 -0.180 0.000 1.293 72 K HN 0.259 nan 8.250 nan 0.000 0.470 73 Y N 1.199 121.510 120.300 0.018 0.000 2.304 73 Y HA 0.446 4.995 4.550 -0.001 0.000 0.327 73 Y C 1.465 177.379 175.900 0.022 0.000 1.209 73 Y CA -0.570 57.545 58.100 0.025 0.000 1.299 73 Y CB 0.777 39.259 38.460 0.038 0.000 1.249 73 Y HN 0.087 nan 8.280 nan 0.000 0.519 74 I N 1.129 121.802 120.570 0.172 0.000 2.894 74 I HA 0.441 4.611 4.170 0.000 0.000 0.302 74 I C -1.844 174.318 176.117 0.074 0.000 1.188 74 I CA -1.378 59.978 61.300 0.092 0.000 1.014 74 I CB 1.834 39.859 38.000 0.042 0.000 1.242 74 I HN 0.493 nan 8.210 nan 0.000 0.430 75 L N 4.770 126.008 121.223 0.025 0.000 2.277 75 L HA 0.403 4.743 4.340 0.000 0.000 0.284 75 L C 1.270 178.091 176.870 -0.081 0.000 1.028 75 L CA -0.616 54.212 54.840 -0.019 0.000 0.835 75 L CB 1.637 43.678 42.059 -0.030 0.000 1.215 75 L HN 0.615 nan 8.230 nan 0.000 0.425 76 L N 1.989 123.174 121.223 -0.063 0.000 2.261 76 L HA -0.208 4.132 4.340 0.000 0.000 0.216 76 L C 2.536 179.315 176.870 -0.151 0.000 1.114 76 L CA 1.015 55.809 54.840 -0.076 0.000 0.777 76 L CB -0.532 41.507 42.059 -0.033 0.000 0.910 76 L HN 0.882 nan 8.230 nan 0.000 0.440 77 C N -1.990 117.191 119.300 -0.198 0.000 2.437 77 C HA 0.006 4.466 4.460 0.000 0.000 0.283 77 C C 1.900 176.466 174.990 -0.707 0.000 1.424 77 C CA 0.527 59.372 59.018 -0.289 0.000 1.782 77 C CB -1.559 26.057 27.740 -0.207 0.000 1.833 77 C HN 0.600 nan 8.230 nan 0.000 0.532 78 T N -3.667 110.421 114.554 -0.777 0.000 3.393 78 T HA 0.318 4.668 4.350 0.000 0.000 0.298 78 T C -0.318 173.929 174.700 -0.755 0.000 1.004 78 T CA -0.167 61.138 62.100 -1.324 0.000 0.956 78 T CB -0.946 67.513 68.868 -0.681 0.000 1.182 78 T HN 0.518 nan 8.240 nan 0.000 0.497 79 C N 2.262 121.314 119.300 -0.414 0.000 2.298 79 C HA 0.731 5.191 4.460 0.000 0.000 0.323 79 C C -0.838 174.172 174.990 0.033 0.000 1.284 79 C CA -0.916 58.034 59.018 -0.114 0.000 1.577 79 C CB -0.835 26.877 27.740 -0.047 0.000 2.249 79 C HN 0.656 nan 8.230 nan 0.000 0.497 80 Y N 6.565 126.985 120.300 0.200 0.000 2.323 80 Y HA 0.453 5.002 4.550 -0.001 0.000 0.331 80 Y C -1.694 174.256 175.900 0.084 0.000 1.092 80 Y CA -2.251 55.937 58.100 0.146 0.000 1.150 80 Y CB 1.265 39.787 38.460 0.103 0.000 1.200 80 Y HN 0.561 nan 8.280 nan 0.000 0.472 81 P HA 0.184 nan 4.420 nan 0.000 0.288 81 P C -0.596 176.752 177.300 0.081 0.000 1.267 81 P CA -0.635 62.548 63.100 0.138 0.000 0.815 81 P CB 1.745 33.557 31.700 0.187 0.000 0.989 82 K N 0.591 120.897 120.400 -0.157 0.000 2.469 82 K HA 0.268 4.588 4.320 0.000 0.000 0.204 82 K C 0.408 176.504 176.600 -0.840 0.000 1.047 82 K CA 0.053 56.173 56.287 -0.278 0.000 1.072 82 K CB 0.394 32.836 32.500 -0.098 0.000 0.863 82 K HN 0.731 nan 8.250 nan 0.000 0.530 83 S N -0.955 113.975 115.700 -1.282 0.000 2.663 83 S HA 0.219 4.689 4.470 0.000 0.000 0.264 83 S C -1.648 172.588 174.600 -0.607 0.000 1.112 83 S CA -0.938 56.528 58.200 -1.223 0.000 0.823 83 S CB 0.906 63.834 63.200 -0.453 0.000 1.111 83 S HN -0.082 nan 8.310 nan 0.000 0.476 84 D N 0.512 120.808 120.400 -0.174 0.000 2.443 84 D HA 0.503 5.143 4.640 0.000 0.000 0.239 84 D C -0.332 175.951 176.300 -0.028 0.000 1.136 84 D CA 0.387 54.405 54.000 0.029 0.000 0.879 84 D CB 0.525 41.371 40.800 0.075 0.000 1.195 84 D HN 0.713 nan 8.370 nan 0.000 0.443 85 C N 1.262 120.570 119.300 0.013 0.000 2.802 85 C HA 0.565 5.025 4.460 0.000 0.000 0.307 85 C C -0.354 174.647 174.990 0.018 0.000 1.222 85 C CA -0.743 58.275 59.018 0.000 0.000 1.580 85 C CB 2.003 29.744 27.740 0.000 0.000 2.119 85 C HN 0.301 nan 8.230 nan 0.000 0.479 86 V N 3.338 123.256 119.914 0.007 0.000 2.376 86 V HA 0.523 4.643 4.120 0.000 0.000 0.287 86 V C -0.433 175.666 176.094 0.007 0.000 1.015 86 V CA -0.054 62.253 62.300 0.012 0.000 0.834 86 V CB 0.976 32.802 31.823 0.006 0.000 1.001 86 V HN 0.678 nan 8.190 nan 0.000 0.428 87 I N 3.886 124.467 120.570 0.018 0.000 2.509 87 I HA 0.480 4.650 4.170 0.000 0.000 0.293 87 I C -0.092 176.043 176.117 0.030 0.000 1.020 87 I CA -0.629 60.682 61.300 0.017 0.000 1.088 87 I CB 2.458 40.474 38.000 0.027 0.000 1.267 87 I HN 0.539 nan 8.210 nan 0.000 0.430 88 E N 4.442 124.657 120.200 0.024 0.000 2.146 88 E HA 0.313 4.663 4.350 0.000 0.000 0.282 88 E C -0.286 176.363 176.600 0.081 0.000 0.989 88 E CA -0.491 55.938 56.400 0.048 0.000 0.799 88 E CB 1.624 31.342 29.700 0.030 0.000 1.088 88 E HN 0.651 nan 8.360 nan 0.000 0.397 89 T N -0.377 114.257 114.554 0.133 0.000 2.884 89 T HA 0.211 4.561 4.350 0.000 0.000 0.277 89 T C 0.093 174.957 174.700 0.272 0.000 0.976 89 T CA -0.665 61.538 62.100 0.171 0.000 0.956 89 T CB 0.372 69.368 68.868 0.213 0.000 1.113 89 T HN 0.699 nan 8.240 nan 0.000 0.554 90 H N -0.847 118.253 119.070 0.049 0.000 2.692 90 H HA -0.069 4.487 4.556 0.000 0.000 0.316 90 H C 0.145 175.509 175.328 0.059 0.000 1.176 90 H CA 0.560 56.634 56.048 0.042 0.000 1.142 90 H CB -1.478 28.302 29.762 0.030 0.000 1.475 90 H HN 0.407 nan 8.280 nan 0.000 0.423 91 K N 0.385 120.876 120.400 0.153 0.000 2.397 91 K HA 0.059 4.379 4.320 0.000 0.000 0.202 91 K C 1.702 178.384 176.600 0.138 0.000 1.022 91 K CA 0.362 56.760 56.287 0.185 0.000 1.141 91 K CB 0.559 33.226 32.500 0.278 0.000 0.857 91 K HN 0.676 nan 8.250 nan 0.000 0.514 92 E N 1.599 121.842 120.200 0.072 0.000 2.058 92 E HA -0.221 4.129 4.350 0.000 0.000 0.194 92 E C 0.642 177.267 176.600 0.042 0.000 0.997 92 E CA 1.590 58.002 56.400 0.021 0.000 0.801 92 E CB 0.282 29.966 29.700 -0.026 0.000 0.746 92 E HN 0.152 nan 8.360 nan 0.000 0.450 93 D N 0.354 120.790 120.400 0.060 0.000 2.117 93 D HA -0.188 4.452 4.640 0.000 0.000 0.197 93 D C 1.836 178.202 176.300 0.109 0.000 0.987 93 D CA 1.032 55.086 54.000 0.089 0.000 0.829 93 D CB -0.323 40.519 40.800 0.069 0.000 0.961 93 D HN 0.375 nan 8.370 nan 0.000 0.460 94 E N 0.621 120.882 120.200 0.101 0.000 2.085 94 E HA -0.163 4.187 4.350 0.000 0.000 0.194 94 E C 2.323 178.946 176.600 0.038 0.000 0.994 94 E CA 0.470 56.937 56.400 0.112 0.000 0.801 94 E CB -0.133 29.683 29.700 0.193 0.000 0.743 94 E HN 0.197 nan 8.360 nan 0.000 0.453 95 L N 0.256 121.428 121.223 -0.084 0.000 2.017 95 L HA -0.237 4.103 4.340 0.000 0.000 0.208 95 L C 2.643 179.427 176.870 -0.144 0.000 1.073 95 L CA 2.156 56.759 54.840 -0.395 0.000 0.745 95 L CB -0.411 41.370 42.059 -0.463 0.000 0.894 95 L HN 0.306 nan 8.230 nan 0.000 0.432 96 H N 0.065 119.076 119.070 -0.098 0.000 2.352 96 H HA -0.162 4.394 4.556 0.000 0.000 0.299 96 H C 0.777 176.084 175.328 -0.034 0.000 1.097 96 H CA 1.992 58.013 56.048 -0.046 0.000 1.311 96 H CB -0.018 29.730 29.762 -0.024 0.000 1.377 96 H HN 0.378 nan 8.280 nan 0.000 0.504 97 D N 0.541 120.896 120.400 -0.074 0.000 2.706 97 D HA 0.067 4.707 4.640 0.000 0.000 0.236 97 D C 0.237 176.498 176.300 -0.065 0.000 1.231 97 D CA 0.026 53.963 54.000 -0.105 0.000 0.828 97 D CB -0.122 40.681 40.800 0.005 0.000 1.015 97 D HN 0.452 nan 8.370 nan 0.000 0.484 98 M N 0.000 119.549 119.600 -0.084 0.000 2.572 98 M HA 0.000 4.480 4.480 0.000 0.000 0.227 98 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 98 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411