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 2j9e_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYXX DATA SEQUENCE XXYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.907 174.900 0.012 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 0 S N -0.430 115.277 115.700 0.011 0.000 2.652 0 S HA 0.784 5.252 4.470 -0.003 0.000 0.270 0 S C 0.183 174.791 174.600 0.013 0.000 1.243 0 S CA -0.467 57.740 58.200 0.011 0.000 0.999 0 S CB 1.221 64.426 63.200 0.009 0.000 0.973 0 S HN 0.586 nan 8.310 nan 0.000 0.544 1 M N 1.740 121.347 119.600 0.012 0.000 2.598 1 M HA 0.591 5.070 4.480 -0.003 0.000 0.317 1 M C -0.695 175.611 176.300 0.010 0.000 1.179 1 M CA -0.556 54.752 55.300 0.013 0.000 0.936 1 M CB 1.976 34.584 32.600 0.014 0.000 1.713 1 M HN 0.698 nan 8.290 nan 0.000 0.460 2 K N 1.451 121.856 120.400 0.007 0.000 2.464 2 K HA 0.449 4.767 4.320 -0.003 0.000 0.253 2 K C -1.098 175.504 176.600 0.003 0.000 0.933 2 K CA -0.727 55.562 56.287 0.005 0.000 0.801 2 K CB 2.832 35.332 32.500 0.001 0.000 1.271 2 K HN 0.551 nan 8.250 nan 0.000 0.430 3 K N 1.728 122.133 120.400 0.009 0.000 2.248 3 K HA 0.286 4.605 4.320 -0.003 0.000 0.281 3 K C -0.779 175.829 176.600 0.013 0.000 1.054 3 K CA -0.483 55.811 56.287 0.011 0.000 0.903 3 K CB 0.830 33.342 32.500 0.020 0.000 1.077 3 K HN 0.264 nan 8.250 nan 0.000 0.474 4 V N 4.689 124.599 119.914 -0.007 0.000 2.348 4 V HA 0.183 4.301 4.120 -0.003 0.000 0.270 4 V C -0.265 175.829 176.094 -0.000 0.000 1.037 4 V CA -0.533 61.757 62.300 -0.016 0.000 0.872 4 V CB 0.979 32.761 31.823 -0.067 0.000 1.002 4 V HN 0.801 nan 8.190 nan 0.000 0.464 5 E N 3.841 124.064 120.200 0.038 0.000 2.114 5 E HA 0.684 5.032 4.350 -0.003 0.000 0.266 5 E C -0.465 176.138 176.600 0.005 0.000 0.896 5 E CA -0.420 56.022 56.400 0.069 0.000 0.750 5 E CB 1.302 31.108 29.700 0.177 0.000 1.121 5 E HN 0.831 nan 8.360 nan 0.000 0.413 6 A N 5.303 128.103 122.820 -0.033 0.000 2.342 6 A HA 0.577 4.896 4.320 -0.003 0.000 0.323 6 A C -0.939 176.611 177.584 -0.057 0.000 1.125 6 A CA -0.752 51.223 52.037 -0.103 0.000 0.785 6 A CB 0.823 19.765 19.000 -0.097 0.000 1.221 6 A HN 0.576 nan 8.150 nan 0.000 0.463 7 I N 4.104 124.623 120.570 -0.085 0.000 2.355 7 I HA 0.425 4.593 4.170 -0.003 0.000 0.288 7 I C -0.004 176.087 176.117 -0.043 0.000 0.999 7 I CA -0.138 61.146 61.300 -0.026 0.000 1.163 7 I CB 0.380 38.394 38.000 0.022 0.000 1.316 7 I HN 0.721 nan 8.210 nan 0.000 0.454 8 I N 3.158 123.712 120.570 -0.025 0.000 3.108 8 I HA 0.637 4.806 4.170 -0.003 0.000 0.312 8 I C -0.101 176.010 176.117 -0.011 0.000 1.095 8 I CA -1.351 59.934 61.300 -0.025 0.000 1.000 8 I CB 1.836 39.820 38.000 -0.027 0.000 1.229 8 I HN 0.341 nan 8.210 nan 0.000 0.454 9 R N 2.228 122.722 120.500 -0.011 0.000 2.489 9 R HA 0.208 4.546 4.340 -0.003 0.000 0.287 9 R C -1.855 174.443 176.300 -0.003 0.000 1.053 9 R CA -1.100 54.997 56.100 -0.005 0.000 1.036 9 R CB 0.212 30.509 30.300 -0.005 0.000 0.966 9 R HN 0.466 nan 8.270 nan 0.000 0.432 10 P HA -0.245 nan 4.420 nan 0.000 0.216 10 P C 0.872 178.172 177.300 -0.000 0.000 1.150 10 P CA 1.199 64.300 63.100 0.001 0.000 0.837 10 P CB 0.131 31.832 31.700 0.002 0.000 0.786 11 E N 0.114 120.314 120.200 -0.000 0.000 2.333 11 E HA -0.185 4.164 4.350 -0.003 0.000 0.198 11 E C 1.060 177.660 176.600 -0.001 0.000 1.007 11 E CA 1.144 57.544 56.400 -0.000 0.000 0.845 11 E CB -0.646 29.054 29.700 -0.000 0.000 0.766 11 E HN 0.219 nan 8.360 nan 0.000 0.507 12 K N 0.509 120.907 120.400 -0.003 0.000 2.404 12 K HA 0.092 4.410 4.320 -0.003 0.000 0.194 12 K C 1.868 178.467 176.600 -0.003 0.000 1.023 12 K CA -0.090 56.195 56.287 -0.004 0.000 1.094 12 K CB -0.036 32.460 32.500 -0.007 0.000 0.841 12 K HN 0.137 nan 8.250 nan 0.000 0.523 13 L N 1.929 123.151 121.223 -0.001 0.000 2.017 13 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 13 L C 1.865 178.737 176.870 0.003 0.000 1.073 13 L CA 1.980 56.821 54.840 0.001 0.000 0.745 13 L CB -0.239 41.821 42.059 0.002 0.000 0.894 13 L HN 0.022 nan 8.230 nan 0.000 0.432 14 E N -0.219 119.983 120.200 0.003 0.000 2.077 14 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 14 E C 2.349 178.953 176.600 0.006 0.000 0.989 14 E CA 1.769 58.172 56.400 0.005 0.000 0.800 14 E CB -0.530 29.173 29.700 0.004 0.000 0.746 14 E HN 0.672 nan 8.360 nan 0.000 0.452 15 I N 0.461 121.034 120.570 0.005 0.000 2.252 15 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 15 I C 2.085 178.207 176.117 0.008 0.000 1.102 15 I CA 0.726 62.029 61.300 0.006 0.000 1.385 15 I CB 0.148 38.150 38.000 0.003 0.000 1.064 15 I HN -0.113 nan 8.210 nan 0.000 0.414 16 V N 1.167 121.084 119.914 0.005 0.000 2.307 16 V HA -0.305 3.814 4.120 -0.003 0.000 0.245 16 V C 2.480 178.583 176.094 0.016 0.000 1.045 16 V CA 2.229 64.533 62.300 0.006 0.000 1.024 16 V CB -0.763 31.058 31.823 -0.004 0.000 0.651 16 V HN 0.425 nan 8.190 nan 0.000 0.449 17 K N 0.454 120.863 120.400 0.015 0.000 2.063 17 K HA -0.287 4.032 4.320 -0.003 0.000 0.208 17 K C 2.205 178.822 176.600 0.029 0.000 1.048 17 K CA 2.043 58.344 56.287 0.022 0.000 0.928 17 K CB -0.145 32.365 32.500 0.017 0.000 0.713 17 K HN 0.299 nan 8.250 nan 0.000 0.442 18 K N 0.481 120.894 120.400 0.022 0.000 2.025 18 K HA -0.035 4.283 4.320 -0.003 0.000 0.207 18 K C 1.762 178.379 176.600 0.028 0.000 1.049 18 K CA 1.573 57.872 56.287 0.021 0.000 0.933 18 K CB -0.454 32.055 32.500 0.014 0.000 0.714 18 K HN 0.228 nan 8.250 nan 0.000 0.438 19 A N 0.692 123.530 122.820 0.030 0.000 1.933 19 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 19 A C 2.221 179.848 177.584 0.072 0.000 1.175 19 A CA 1.531 53.592 52.037 0.039 0.000 0.628 19 A CB -0.688 18.331 19.000 0.031 0.000 0.814 19 A HN 0.326 nan 8.150 nan 0.000 0.444 20 L N -0.810 120.465 121.223 0.088 0.000 2.017 20 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 20 L C 2.950 179.914 176.870 0.156 0.000 1.073 20 L CA 1.604 56.545 54.840 0.169 0.000 0.745 20 L CB -0.491 41.646 42.059 0.130 0.000 0.894 20 L HN 0.500 nan 8.230 nan 0.000 0.432 21 S N -0.299 115.449 115.700 0.080 0.000 2.368 21 S HA -0.225 4.244 4.470 -0.003 0.000 0.225 21 S C 1.660 176.260 174.600 0.001 0.000 1.030 21 S CA 1.729 59.951 58.200 0.038 0.000 0.999 21 S CB -0.272 62.943 63.200 0.025 0.000 0.844 21 S HN 0.392 nan 8.310 nan 0.000 0.459 22 D N 1.341 121.746 120.400 0.010 0.000 2.149 22 D HA -0.032 4.607 4.640 -0.003 0.000 0.198 22 D C 1.851 178.131 176.300 -0.033 0.000 0.990 22 D CA 1.380 55.376 54.000 -0.007 0.000 0.839 22 D CB -0.467 40.336 40.800 0.006 0.000 0.948 22 D HN 0.518 nan 8.370 nan 0.000 0.460 23 A N -0.838 121.966 122.820 -0.027 0.000 2.238 23 A HA 0.440 4.759 4.320 -0.003 0.000 0.208 23 A C 1.718 179.074 177.584 -0.380 0.000 1.177 23 A CA 1.058 53.033 52.037 -0.103 0.000 0.804 23 A CB -0.089 18.951 19.000 0.066 0.000 0.823 23 A HN 0.264 nan 8.150 nan 0.000 0.482 24 G N -2.158 106.459 108.800 -0.304 0.000 2.176 24 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.232 24 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.232 24 G C -0.039 174.630 174.900 -0.386 0.000 0.986 24 G CA 0.158 45.045 45.100 -0.354 0.000 0.643 24 G HN 0.513 nan 8.290 nan 0.000 0.522 25 Y N 1.318 121.618 120.300 -0.001 0.000 2.802 25 Y HA 0.409 4.958 4.550 -0.002 0.000 0.330 25 Y C 1.784 177.684 175.900 0.000 0.000 1.193 25 Y CA -0.318 57.782 58.100 -0.000 0.000 1.427 25 Y CB 0.615 39.075 38.460 -0.001 0.000 1.357 25 Y HN 0.246 nan 8.280 nan 0.000 0.501 26 V N -0.714 119.253 119.914 0.089 0.000 2.599 26 V HA 0.235 4.354 4.120 -0.003 0.000 0.245 26 V C 1.238 177.367 176.094 0.058 0.000 1.046 26 V CA 0.673 63.005 62.300 0.055 0.000 1.065 26 V CB -0.614 31.220 31.823 0.019 0.000 0.703 26 V HN 0.606 nan 8.190 nan 0.000 0.464 27 G N 2.533 111.371 108.800 0.063 0.000 2.361 27 G HA2 0.575 4.534 3.960 -0.003 0.000 0.260 27 G HA3 0.575 4.534 3.960 -0.003 0.000 0.260 27 G C -0.492 174.438 174.900 0.051 0.000 1.261 27 G CA -0.002 45.128 45.100 0.050 0.000 0.897 27 G HN 0.825 nan 8.290 nan 0.000 0.499 28 M N 0.365 119.987 119.600 0.036 0.000 2.643 28 M HA 0.554 5.032 4.480 -0.003 0.000 0.276 28 M C -1.250 175.063 176.300 0.021 0.000 1.200 28 M CA -0.860 54.457 55.300 0.028 0.000 0.863 28 M CB 1.927 34.544 32.600 0.029 0.000 1.711 28 M HN 0.194 nan 8.290 nan 0.000 0.492 29 T N 1.701 116.265 114.554 0.017 0.000 2.824 29 T HA 0.705 5.054 4.350 -0.003 0.000 0.282 29 T C -0.909 173.800 174.700 0.014 0.000 0.993 29 T CA -0.587 61.522 62.100 0.015 0.000 0.967 29 T CB 1.980 70.857 68.868 0.015 0.000 0.960 29 T HN 0.516 nan 8.240 nan 0.000 0.441 30 V N 2.761 122.683 119.914 0.013 0.000 2.555 30 V HA 0.694 4.813 4.120 -0.003 0.000 0.302 30 V C -0.206 175.895 176.094 0.012 0.000 1.038 30 V CA -0.653 61.654 62.300 0.012 0.000 0.887 30 V CB 2.075 33.904 31.823 0.010 0.000 0.991 30 V HN 0.960 nan 8.190 nan 0.000 0.434 31 S N 2.670 118.378 115.700 0.014 0.000 2.536 31 S HA 0.523 4.992 4.470 -0.003 0.000 0.287 31 S C -0.970 173.638 174.600 0.013 0.000 1.101 31 S CA -0.837 57.371 58.200 0.014 0.000 0.950 31 S CB 1.788 64.999 63.200 0.017 0.000 1.056 31 S HN 0.721 nan 8.310 nan 0.000 0.481 32 E N 2.277 122.483 120.200 0.011 0.000 2.229 32 E HA 0.464 4.812 4.350 -0.003 0.000 0.283 32 E C 0.093 176.701 176.600 0.013 0.000 1.030 32 E CA -0.431 55.975 56.400 0.011 0.000 0.836 32 E CB 1.122 30.826 29.700 0.008 0.000 1.068 32 E HN 0.478 nan 8.360 nan 0.000 0.401 33 V N -0.519 119.404 119.914 0.015 0.000 3.156 33 V HA 0.650 4.768 4.120 -0.003 0.000 0.310 33 V C -0.565 175.539 176.094 0.017 0.000 1.234 33 V CA -1.133 61.178 62.300 0.018 0.000 1.065 33 V CB 2.306 34.145 31.823 0.026 0.000 1.088 33 V HN 0.443 nan 8.190 nan 0.000 0.451 34 K N 0.114 120.525 120.400 0.019 0.000 2.318 34 K HA 0.818 5.137 4.320 -0.003 0.000 0.249 34 K C -0.400 176.215 176.600 0.025 0.000 0.942 34 K CA -0.256 56.043 56.287 0.019 0.000 0.808 34 K CB 2.325 34.834 32.500 0.016 0.000 1.189 34 K HN 1.241 nan 8.250 nan 0.000 0.428 35 G N 1.123 109.938 108.800 0.025 0.000 2.642 35 G HA2 0.661 4.620 3.960 -0.003 0.000 0.293 35 G HA3 0.661 4.620 3.960 -0.003 0.000 0.293 35 G C -1.368 173.549 174.900 0.028 0.000 1.341 35 G CA -0.868 44.251 45.100 0.031 0.000 0.916 35 G HN 0.645 nan 8.290 nan 0.000 0.474 36 R N -0.659 119.860 120.500 0.031 0.000 2.795 36 R HA 0.905 5.244 4.340 -0.003 0.000 0.275 36 R C -0.122 176.198 176.300 0.032 0.000 0.981 36 R CA -0.621 55.496 56.100 0.028 0.000 0.917 36 R CB 2.122 32.437 30.300 0.025 0.000 1.202 36 R HN 1.141 nan 8.270 nan 0.000 0.469 37 G N 0.058 108.875 108.800 0.029 0.000 2.578 37 G HA2 0.266 4.224 3.960 -0.003 0.000 0.302 37 G HA3 0.266 4.224 3.960 -0.003 0.000 0.302 37 G C -0.033 174.881 174.900 0.024 0.000 1.243 37 G CA -0.355 44.763 45.100 0.030 0.000 0.843 37 G HN 0.277 nan 8.290 nan 0.000 0.486 38 V N 0.876 120.803 119.914 0.022 0.000 2.759 38 V HA -0.123 3.995 4.120 -0.003 0.000 0.256 38 V C 2.743 178.847 176.094 0.017 0.000 1.080 38 V CA 2.408 64.719 62.300 0.018 0.000 1.101 38 V CB -0.480 31.353 31.823 0.016 0.000 0.698 38 V HN 0.727 nan 8.190 nan 0.000 0.477 39 Q N 0.744 120.555 119.800 0.018 0.000 2.173 39 Q HA -0.047 4.292 4.340 -0.003 0.000 0.208 39 Q C 1.214 177.226 176.000 0.021 0.000 0.989 39 Q CA 1.400 57.213 55.803 0.017 0.000 0.872 39 Q CB -0.135 28.612 28.738 0.016 0.000 0.909 39 Q HN 0.753 nan 8.270 nan 0.000 0.420 40 G N -1.627 107.186 108.800 0.023 0.000 2.781 40 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.683 40 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.683 40 G C -0.074 174.844 174.900 0.029 0.000 1.390 40 G CA -0.526 44.590 45.100 0.027 0.000 0.850 40 G HN 0.601 nan 8.290 nan 0.000 0.557 41 G N -1.046 107.775 108.800 0.034 0.000 2.502 41 G HA2 0.646 4.604 3.960 -0.003 0.000 0.305 41 G HA3 0.646 4.604 3.960 -0.003 0.000 0.305 41 G C 0.186 175.110 174.900 0.039 0.000 1.190 41 G CA -0.763 44.359 45.100 0.036 0.000 0.933 41 G HN 0.808 nan 8.290 nan 0.000 0.503 42 I N 0.796 121.387 120.570 0.034 0.000 2.416 42 I HA 0.182 4.351 4.170 -0.003 0.000 0.288 42 I C 0.441 176.581 176.117 0.039 0.000 1.051 42 I CA -0.604 60.714 61.300 0.030 0.000 1.375 42 I CB 0.676 38.686 38.000 0.017 0.000 1.407 42 I HN -0.082 nan 8.210 nan 0.000 0.516 43 V N 7.138 127.074 119.914 0.037 0.000 2.612 43 V HA 0.560 4.678 4.120 -0.003 0.000 0.301 43 V C -0.024 176.058 176.094 -0.019 0.000 1.046 43 V CA -0.450 61.876 62.300 0.044 0.000 0.946 43 V CB 1.928 33.814 31.823 0.105 0.000 1.003 43 V HN 0.884 nan 8.190 nan 0.000 0.459 44 E N 3.279 123.488 120.200 0.016 0.000 2.506 44 E HA 0.707 5.056 4.350 -0.003 0.000 0.308 44 E C -0.985 175.671 176.600 0.093 0.000 0.931 44 E CA -0.850 55.537 56.400 -0.022 0.000 0.800 44 E CB 1.717 31.414 29.700 -0.005 0.000 1.292 44 E HN 0.845 nan 8.360 nan 0.000 0.401 45 R N 1.913 122.432 120.500 0.032 0.000 4.264 45 R HA 0.408 4.746 4.340 -0.003 0.000 0.269 45 R C -2.376 173.932 176.300 0.014 0.000 1.051 45 R CA -0.763 55.267 56.100 -0.116 0.000 1.332 45 R CB -0.158 30.012 30.300 -0.217 0.000 1.251 45 R HN 0.507 nan 8.270 nan 0.000 0.538 52 I N 2.622 123.283 120.570 0.152 0.000 2.530 52 I HA 0.711 4.879 4.170 -0.003 0.000 0.297 52 I C -1.197 174.974 176.117 0.089 0.000 1.011 52 I CA -1.012 60.348 61.300 0.100 0.000 1.107 52 I CB 1.295 39.336 38.000 0.068 0.000 1.285 52 I HN 0.456 nan 8.210 nan 0.000 0.436 53 V N 7.094 127.046 119.914 0.064 0.000 2.304 53 V HA 0.140 4.259 4.120 -0.003 0.000 0.269 53 V C 0.358 176.474 176.094 0.037 0.000 1.036 53 V CA -0.211 62.115 62.300 0.044 0.000 0.840 53 V CB 0.852 32.692 31.823 0.029 0.000 1.036 53 V HN 0.812 nan 8.190 nan 0.000 0.466 54 D N 4.005 124.427 120.400 0.036 0.000 2.183 54 D HA 0.023 4.661 4.640 -0.003 0.000 0.205 54 D C 0.616 176.932 176.300 0.026 0.000 0.962 54 D CA 0.918 54.937 54.000 0.031 0.000 0.849 54 D CB 0.295 41.113 40.800 0.030 0.000 0.978 54 D HN 0.482 nan 8.370 nan 0.000 0.488 55 L N 1.901 123.138 121.223 0.024 0.000 2.265 55 L HA 0.387 4.726 4.340 -0.003 0.000 0.289 55 L C -0.093 176.788 176.870 0.018 0.000 1.033 55 L CA -0.786 54.066 54.840 0.021 0.000 0.814 55 L CB 1.413 43.483 42.059 0.018 0.000 1.203 55 L HN 0.091 nan 8.230 nan 0.000 0.423 56 I N 1.366 121.947 120.570 0.018 0.000 2.797 56 I HA 0.668 4.836 4.170 -0.003 0.000 0.307 56 I C -2.584 173.541 176.117 0.013 0.000 1.033 56 I CA -2.928 58.381 61.300 0.015 0.000 1.071 56 I CB 1.820 39.830 38.000 0.015 0.000 1.255 56 I HN 0.254 nan 8.210 nan 0.000 0.445 57 P HA 0.191 nan 4.420 nan 0.000 0.267 57 P C -1.161 176.145 177.300 0.010 0.000 1.205 57 P CA 0.012 63.118 63.100 0.009 0.000 0.765 57 P CB 0.459 32.162 31.700 0.006 0.000 0.828 58 K N 1.335 121.742 120.400 0.012 0.000 2.466 58 K HA 0.651 4.970 4.320 -0.003 0.000 0.260 58 K C -0.900 175.707 176.600 0.012 0.000 1.011 58 K CA -0.911 55.383 56.287 0.012 0.000 0.871 58 K CB 2.253 34.764 32.500 0.017 0.000 1.404 58 K HN 0.246 nan 8.250 nan 0.000 0.450 59 V N -1.855 118.064 119.914 0.009 0.000 2.604 59 V HA 0.581 4.699 4.120 -0.003 0.000 0.305 59 V C -0.394 175.707 176.094 0.011 0.000 1.043 59 V CA -0.931 61.374 62.300 0.009 0.000 0.888 59 V CB 1.845 33.671 31.823 0.005 0.000 0.995 59 V HN 0.670 nan 8.190 nan 0.000 0.429 60 K N 4.341 124.751 120.400 0.017 0.000 2.213 60 K HA 0.690 5.008 4.320 -0.003 0.000 0.270 60 K C -1.284 175.326 176.600 0.015 0.000 1.002 60 K CA -0.714 55.587 56.287 0.023 0.000 0.868 60 K CB 1.415 33.938 32.500 0.038 0.000 1.093 60 K HN 0.859 nan 8.250 nan 0.000 0.454 61 I N 3.498 124.072 120.570 0.008 0.000 2.404 61 I HA 0.250 4.419 4.170 -0.003 0.000 0.293 61 I C -0.448 175.673 176.117 0.007 0.000 0.992 61 I CA -0.708 60.594 61.300 0.004 0.000 1.149 61 I CB 1.923 39.919 38.000 -0.007 0.000 1.315 61 I HN 0.570 nan 8.210 nan 0.000 0.446 62 E N 6.706 126.912 120.200 0.010 0.000 2.191 62 E HA 0.598 4.946 4.350 -0.003 0.000 0.263 62 E C -1.529 175.074 176.600 0.005 0.000 0.881 62 E CA -0.708 55.699 56.400 0.012 0.000 0.757 62 E CB 2.409 32.121 29.700 0.020 0.000 1.147 62 E HN 0.312 nan 8.360 nan 0.000 0.414 63 L N 2.853 124.072 121.223 -0.007 0.000 2.404 63 L HA 0.347 4.686 4.340 -0.003 0.000 0.272 63 L C -0.808 176.054 176.870 -0.013 0.000 0.980 63 L CA -0.769 54.064 54.840 -0.011 0.000 0.836 63 L CB 1.811 43.843 42.059 -0.044 0.000 1.238 63 L HN 0.296 nan 8.230 nan 0.000 0.408 64 V N 4.219 124.137 119.914 0.006 0.000 2.406 64 V HA 0.682 4.801 4.120 -0.003 0.000 0.272 64 V C 0.076 176.181 176.094 0.018 0.000 1.043 64 V CA -0.474 61.831 62.300 0.009 0.000 0.915 64 V CB 1.514 33.347 31.823 0.016 0.000 0.988 64 V HN 0.561 nan 8.190 nan 0.000 0.466 65 V N 2.223 122.142 119.914 0.009 0.000 3.130 65 V HA 0.632 4.751 4.120 -0.003 0.000 0.310 65 V C -0.361 175.750 176.094 0.029 0.000 1.158 65 V CA -1.523 60.795 62.300 0.029 0.000 1.029 65 V CB 1.911 33.723 31.823 -0.018 0.000 1.057 65 V HN 0.688 nan 8.190 nan 0.000 0.436 66 K N 0.979 121.409 120.400 0.050 0.000 2.485 66 K HA 0.066 4.384 4.320 -0.003 0.000 0.277 66 K C 1.135 177.751 176.600 0.027 0.000 0.990 66 K CA 0.580 56.891 56.287 0.039 0.000 0.994 66 K CB 0.729 33.259 32.500 0.050 0.000 0.906 66 K HN 0.938 nan 8.250 nan 0.000 0.488 67 E N 2.387 122.598 120.200 0.018 0.000 2.130 67 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 67 E C 0.757 177.364 176.600 0.013 0.000 0.998 67 E CA 1.675 58.081 56.400 0.011 0.000 0.806 67 E CB 0.234 29.941 29.700 0.010 0.000 0.738 67 E HN 0.499 nan 8.360 nan 0.000 0.459 68 E N 0.511 120.726 120.200 0.023 0.000 2.265 68 E HA -0.163 4.186 4.350 -0.003 0.000 0.196 68 E C 1.180 177.804 176.600 0.040 0.000 0.996 68 E CA 1.239 57.656 56.400 0.029 0.000 0.832 68 E CB 0.060 29.780 29.700 0.034 0.000 0.756 68 E HN 0.276 nan 8.360 nan 0.000 0.491 69 D N -0.758 119.671 120.400 0.048 0.000 2.360 69 D HA 0.032 4.671 4.640 -0.003 0.000 0.210 69 D C 1.596 177.873 176.300 -0.039 0.000 1.047 69 D CA 0.103 54.143 54.000 0.067 0.000 0.854 69 D CB 0.394 41.298 40.800 0.173 0.000 0.936 69 D HN 0.023 nan 8.370 nan 0.000 0.514 70 V N 1.409 121.297 119.914 -0.043 0.000 2.287 70 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 70 V C 1.884 177.937 176.094 -0.070 0.000 1.053 70 V CA 1.729 63.985 62.300 -0.073 0.000 1.027 70 V CB -0.292 31.507 31.823 -0.041 0.000 0.646 70 V HN 0.077 nan 8.190 nan 0.000 0.447 71 D N -0.016 120.363 120.400 -0.034 0.000 2.123 71 D HA -0.180 4.459 4.640 -0.003 0.000 0.196 71 D C 2.072 178.355 176.300 -0.029 0.000 0.992 71 D CA 1.665 55.649 54.000 -0.025 0.000 0.833 71 D CB -0.451 40.345 40.800 -0.007 0.000 0.954 71 D HN 0.460 nan 8.370 nan 0.000 0.455 72 N N 0.082 118.773 118.700 -0.015 0.000 2.142 72 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 72 N C 1.716 177.193 175.510 -0.056 0.000 1.023 72 N CA 0.743 53.800 53.050 0.012 0.000 0.852 72 N CB -0.147 38.404 38.487 0.107 0.000 0.998 72 N HN -0.052 nan 8.380 nan 0.000 0.424 73 V N 1.097 120.887 119.914 -0.206 0.000 2.287 73 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 73 V C 2.272 178.271 176.094 -0.157 0.000 1.053 73 V CA 1.551 63.662 62.300 -0.315 0.000 1.027 73 V CB -0.510 31.033 31.823 -0.467 0.000 0.646 73 V HN 0.345 nan 8.190 nan 0.000 0.447 74 I N 0.064 120.563 120.570 -0.118 0.000 2.163 74 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 74 I C 2.336 178.417 176.117 -0.060 0.000 1.085 74 I CA 1.765 63.014 61.300 -0.084 0.000 1.347 74 I CB -0.588 37.371 38.000 -0.069 0.000 1.044 74 I HN 0.327 nan 8.210 nan 0.000 0.408 75 D N 0.998 121.372 120.400 -0.043 0.000 2.123 75 D HA -0.162 4.477 4.640 -0.003 0.000 0.196 75 D C 2.225 178.515 176.300 -0.017 0.000 0.992 75 D CA 1.436 55.422 54.000 -0.023 0.000 0.833 75 D CB -0.240 40.556 40.800 -0.006 0.000 0.954 75 D HN 0.353 nan 8.370 nan 0.000 0.455 76 I N 0.506 121.068 120.570 -0.014 0.000 2.202 76 I HA -0.219 3.950 4.170 -0.003 0.000 0.242 76 I C 2.401 178.510 176.117 -0.014 0.000 1.091 76 I CA 0.707 62.008 61.300 0.002 0.000 1.368 76 I CB -0.140 37.878 38.000 0.030 0.000 1.058 76 I HN -0.046 nan 8.210 nan 0.000 0.410 77 I N 0.047 120.595 120.570 -0.037 0.000 2.179 77 I HA -0.339 3.830 4.170 -0.003 0.000 0.242 77 I C 2.688 178.782 176.117 -0.039 0.000 1.088 77 I CA 1.282 62.556 61.300 -0.042 0.000 1.357 77 I CB -0.452 37.509 38.000 -0.065 0.000 1.051 77 I HN 0.365 nan 8.210 nan 0.000 0.409 78 C N 0.412 119.687 119.300 -0.042 0.000 2.432 78 C HA -0.185 4.273 4.460 -0.003 0.000 0.277 78 C C 2.821 177.795 174.990 -0.025 0.000 1.249 78 C CA 1.224 60.219 59.018 -0.038 0.000 1.725 78 C CB -1.030 26.687 27.740 -0.039 0.000 2.028 78 C HN 0.550 nan 8.230 nan 0.000 0.477 79 E N 0.806 120.996 120.200 -0.018 0.000 2.118 79 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 79 E C 1.695 178.290 176.600 -0.008 0.000 0.992 79 E CA 1.258 57.653 56.400 -0.010 0.000 0.804 79 E CB -0.141 29.557 29.700 -0.004 0.000 0.741 79 E HN 0.631 nan 8.360 nan 0.000 0.458 80 N N -0.661 118.033 118.700 -0.009 0.000 2.405 80 N HA 0.038 4.777 4.740 -0.003 0.000 0.175 80 N C 1.170 176.674 175.510 -0.010 0.000 1.051 80 N CA 0.761 53.808 53.050 -0.006 0.000 0.899 80 N CB 0.618 39.104 38.487 -0.001 0.000 1.000 80 N HN 0.169 nan 8.380 nan 0.000 0.451 81 A N 1.524 124.334 122.820 -0.017 0.000 2.115 81 A HA 0.019 4.338 4.320 -0.003 0.000 0.211 81 A C 1.043 178.616 177.584 -0.019 0.000 1.169 81 A CA -0.140 51.885 52.037 -0.020 0.000 0.787 81 A CB -0.039 18.944 19.000 -0.030 0.000 0.858 81 A HN 0.269 nan 8.150 nan 0.000 0.474 82 R N 0.099 120.588 120.500 -0.019 0.000 2.641 82 R HA 0.348 4.686 4.340 -0.003 0.000 0.269 82 R C 0.500 176.794 176.300 -0.011 0.000 1.074 82 R CA 0.833 56.923 56.100 -0.017 0.000 1.133 82 R CB 0.144 30.434 30.300 -0.017 0.000 1.029 82 R HN 0.137 nan 8.270 nan 0.000 0.488 83 T N -2.408 112.140 114.554 -0.010 0.000 2.969 83 T HA 0.262 4.611 4.350 -0.003 0.000 0.258 83 T C 1.280 175.977 174.700 -0.005 0.000 0.962 83 T CA 0.240 62.337 62.100 -0.006 0.000 0.903 83 T CB 0.423 69.289 68.868 -0.004 0.000 1.177 83 T HN 0.945 nan 8.240 nan 0.000 0.511 84 G N 1.480 110.277 108.800 -0.006 0.000 2.175 84 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.244 84 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.244 84 G C -0.195 174.704 174.900 -0.003 0.000 0.982 84 G CA -0.024 45.073 45.100 -0.004 0.000 0.641 84 G HN 0.727 nan 8.290 nan 0.000 0.527 85 N N 1.238 119.937 118.700 -0.002 0.000 2.430 85 N HA 0.593 5.332 4.740 -0.003 0.000 0.298 85 N C -2.792 172.718 175.510 0.000 0.000 1.130 85 N CA -1.800 51.251 53.050 0.001 0.000 0.894 85 N CB 1.586 40.075 38.487 0.003 0.000 1.209 85 N HN -0.019 nan 8.380 nan 0.000 0.503 86 P HA 0.081 nan 4.420 nan 0.000 0.266 86 P C 0.625 177.927 177.300 0.004 0.000 1.195 86 P CA 0.598 63.700 63.100 0.003 0.000 0.768 86 P CB 0.473 32.177 31.700 0.007 0.000 0.838 87 G N 2.181 110.982 108.800 0.002 0.000 2.179 87 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.220 87 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.220 87 G C 0.784 175.680 174.900 -0.006 0.000 0.990 87 G CA 0.032 45.133 45.100 0.002 0.000 0.646 87 G HN 0.447 nan 8.290 nan 0.000 0.517 88 D N 0.779 121.172 120.400 -0.013 0.000 2.264 88 D HA 0.370 5.008 4.640 -0.003 0.000 0.208 88 D C 1.771 178.050 176.300 -0.034 0.000 0.966 88 D CA 2.462 56.449 54.000 -0.021 0.000 0.864 88 D CB 0.001 40.787 40.800 -0.023 0.000 0.933 88 D HN 1.694 nan 8.370 nan 0.000 0.499 89 G N -0.470 108.306 108.800 -0.039 0.000 2.498 89 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.651 89 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.651 89 G C -0.996 173.835 174.900 -0.115 0.000 1.284 89 G CA -0.823 44.239 45.100 -0.064 0.000 0.950 89 G HN 0.098 nan 8.290 nan 0.000 0.511 90 K N -0.873 119.402 120.400 -0.208 0.000 2.477 90 K HA 0.711 5.029 4.320 -0.003 0.000 0.255 90 K C -0.791 175.439 176.600 -0.616 0.000 0.952 90 K CA -0.873 55.179 56.287 -0.392 0.000 0.826 90 K CB 2.477 34.713 32.500 -0.440 0.000 1.331 90 K HN 0.483 nan 8.250 nan 0.000 0.437 91 I N 2.159 122.348 120.570 -0.636 0.000 2.465 91 I HA 0.404 4.572 4.170 -0.003 0.000 0.291 91 I C -1.136 174.620 176.117 -0.601 0.000 1.014 91 I CA -0.836 60.144 61.300 -0.534 0.000 1.093 91 I CB 0.977 38.828 38.000 -0.248 0.000 1.267 91 I HN 0.335 nan 8.210 nan 0.000 0.431 92 F N 5.116 125.056 119.950 -0.018 0.000 2.482 92 F HA 0.551 5.079 4.527 0.001 0.000 0.331 92 F C -0.070 175.719 175.800 -0.019 0.000 1.115 92 F CA -1.094 56.897 58.000 -0.016 0.000 0.955 92 F CB 1.710 40.703 39.000 -0.012 0.000 1.136 92 F HN -0.039 nan 8.300 nan 0.000 0.452 93 V N 5.016 125.022 119.914 0.154 0.000 2.370 93 V HA 0.493 4.612 4.120 -0.003 0.000 0.283 93 V C -0.113 176.023 176.094 0.071 0.000 1.023 93 V CA -0.628 61.717 62.300 0.075 0.000 0.857 93 V CB 1.480 33.324 31.823 0.034 0.000 0.985 93 V HN 0.581 nan 8.190 nan 0.000 0.443 94 I N 7.154 127.755 120.570 0.052 0.000 2.465 94 I HA 0.450 4.618 4.170 -0.003 0.000 0.291 94 I C -2.346 173.782 176.117 0.019 0.000 1.014 94 I CA -2.197 59.123 61.300 0.033 0.000 1.093 94 I CB 2.952 40.970 38.000 0.031 0.000 1.267 94 I HN 0.427 nan 8.210 nan 0.000 0.431 95 P HA 0.116 nan 4.420 nan 0.000 0.271 95 P C -0.835 176.470 177.300 0.008 0.000 1.216 95 P CA -0.106 63.000 63.100 0.009 0.000 0.776 95 P CB 1.152 32.856 31.700 0.007 0.000 0.881 96 V N 4.014 123.933 119.914 0.008 0.000 2.409 96 V HA 0.155 4.274 4.120 -0.003 0.000 0.291 96 V C 1.290 177.389 176.094 0.007 0.000 1.020 96 V CA -0.140 62.165 62.300 0.008 0.000 0.848 96 V CB 1.250 33.079 31.823 0.010 0.000 0.990 96 V HN 0.531 nan 8.190 nan 0.000 0.430 97 E N 3.214 123.417 120.200 0.006 0.000 2.250 97 E HA 0.115 4.463 4.350 -0.003 0.000 0.192 97 E C 0.823 177.427 176.600 0.006 0.000 0.986 97 E CA 0.360 56.763 56.400 0.006 0.000 0.849 97 E CB 0.659 30.361 29.700 0.004 0.000 0.797 97 E HN 0.505 nan 8.360 nan 0.000 0.482 98 R N 0.212 120.716 120.500 0.007 0.000 2.626 98 R HA 0.312 4.651 4.340 -0.003 0.000 0.274 98 R C -1.814 174.491 176.300 0.008 0.000 1.031 98 R CA -0.578 55.526 56.100 0.007 0.000 0.898 98 R CB 1.955 32.258 30.300 0.006 0.000 1.222 98 R HN -0.049 nan 8.270 nan 0.000 0.455 99 V N 0.585 120.505 119.914 0.009 0.000 2.638 99 V HA 0.815 4.933 4.120 -0.003 0.000 0.306 99 V C -1.128 174.972 176.094 0.009 0.000 1.052 99 V CA -0.690 61.616 62.300 0.010 0.000 0.885 99 V CB 1.928 33.759 31.823 0.013 0.000 0.999 99 V HN 0.426 nan 8.190 nan 0.000 0.424 100 V N 4.236 124.155 119.914 0.009 0.000 2.638 100 V HA 0.587 4.706 4.120 -0.003 0.000 0.306 100 V C 0.023 176.122 176.094 0.008 0.000 1.052 100 V CA -0.749 61.556 62.300 0.008 0.000 0.885 100 V CB 1.922 33.749 31.823 0.006 0.000 0.999 100 V HN 1.083 nan 8.190 nan 0.000 0.424 101 R N 2.819 123.323 120.500 0.008 0.000 2.265 101 R HA 0.424 4.763 4.340 -0.003 0.000 0.314 101 R C 0.570 176.873 176.300 0.006 0.000 1.053 101 R CA -0.291 55.814 56.100 0.008 0.000 0.931 101 R CB 1.468 31.773 30.300 0.008 0.000 1.024 101 R HN 0.595 nan 8.270 nan 0.000 0.457 102 V N 5.268 125.186 119.914 0.006 0.000 2.343 102 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 102 V C 2.469 178.565 176.094 0.005 0.000 1.051 102 V CA 2.234 64.537 62.300 0.005 0.000 1.036 102 V CB -0.671 31.155 31.823 0.005 0.000 0.654 102 V HN 0.804 nan 8.190 nan 0.000 0.451 103 R N 0.311 120.813 120.500 0.005 0.000 2.096 103 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 103 R C 2.118 178.420 176.300 0.004 0.000 1.127 103 R CA 2.075 58.177 56.100 0.004 0.000 0.968 103 R CB -0.140 30.162 30.300 0.004 0.000 0.861 103 R HN 0.699 nan 8.270 nan 0.000 0.440 104 T N -3.795 110.762 114.554 0.004 0.000 2.975 104 T HA 0.272 4.620 4.350 -0.003 0.000 0.257 104 T C 0.453 175.155 174.700 0.004 0.000 1.003 104 T CA -0.129 61.973 62.100 0.004 0.000 0.932 104 T CB 0.355 69.225 68.868 0.004 0.000 1.087 104 T HN 0.221 nan 8.240 nan 0.000 0.512 105 K N 1.026 121.429 120.400 0.004 0.000 3.274 105 K HA -0.162 4.157 4.320 -0.003 0.000 0.300 105 K C -0.446 176.157 176.600 0.004 0.000 1.230 105 K CA 0.744 57.034 56.287 0.004 0.000 0.884 105 K CB -1.650 30.852 32.500 0.004 0.000 1.242 105 K HN 0.648 nan 8.250 nan 0.000 0.467 106 E N 1.150 121.353 120.200 0.005 0.000 2.415 106 E HA 0.050 4.398 4.350 -0.003 0.000 0.262 106 E C 0.163 176.766 176.600 0.006 0.000 1.038 106 E CA 0.479 56.882 56.400 0.005 0.000 0.921 106 E CB 0.587 30.291 29.700 0.006 0.000 0.950 106 E HN 0.132 nan 8.360 nan 0.000 0.438 107 E N 0.407 120.611 120.200 0.006 0.000 2.378 107 E HA 0.526 4.874 4.350 -0.003 0.000 0.265 107 E C 0.300 176.905 176.600 0.008 0.000 0.932 107 E CA -0.608 55.797 56.400 0.007 0.000 0.795 107 E CB 1.796 31.500 29.700 0.006 0.000 1.296 107 E HN 0.640 nan 8.360 nan 0.000 0.438 108 G N 1.295 110.100 108.800 0.009 0.000 2.528 108 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.262 108 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.262 108 G C 0.561 175.469 174.900 0.013 0.000 1.200 108 G CA 0.354 45.461 45.100 0.010 0.000 0.951 108 G HN 0.460 nan 8.290 nan 0.000 0.566 109 K N 1.081 121.489 120.400 0.013 0.000 2.155 109 K HA 0.041 4.360 4.320 -0.003 0.000 0.203 109 K C 2.180 178.788 176.600 0.013 0.000 1.052 109 K CA 2.077 58.373 56.287 0.015 0.000 0.948 109 K CB -0.576 31.932 32.500 0.015 0.000 0.728 109 K HN 0.683 nan 8.250 nan 0.000 0.448 110 E N 1.481 121.687 120.200 0.010 0.000 2.153 110 E HA -0.085 4.264 4.350 -0.003 0.000 0.194 110 E C 1.890 178.496 176.600 0.010 0.000 0.988 110 E CA 1.279 57.684 56.400 0.009 0.000 0.811 110 E CB -0.343 29.361 29.700 0.007 0.000 0.746 110 E HN 0.393 nan 8.360 nan 0.000 0.466 111 A N 0.456 123.282 122.820 0.011 0.000 2.119 111 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 111 A C 1.669 179.262 177.584 0.014 0.000 1.153 111 A CA 0.719 52.763 52.037 0.011 0.000 0.692 111 A CB -0.245 18.761 19.000 0.011 0.000 0.799 111 A HN 0.205 nan 8.150 nan 0.000 0.458 112 L N -0.302 120.931 121.223 0.017 0.000 2.741 112 L HA 0.365 4.704 4.340 -0.003 0.000 0.237 112 L C 0.160 177.042 176.870 0.018 0.000 1.178 112 L CA -0.242 54.611 54.840 0.022 0.000 0.973 112 L CB -0.072 42.006 42.059 0.031 0.000 1.255 112 L HN 0.311 nan 8.230 nan 0.000 0.498 113 L N -1.273 119.957 121.223 0.012 0.000 2.408 113 L HA 0.933 5.272 4.340 -0.003 0.000 0.268 113 L C 0.373 177.246 176.870 0.005 0.000 0.986 113 L CA -0.646 54.198 54.840 0.007 0.000 0.820 113 L CB 0.562 42.625 42.059 0.006 0.000 1.303 113 L HN 0.151 nan 8.230 nan 0.000 0.411 114 E N 0.000 120.201 120.200 0.002 0.000 2.725 114 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 114 E CA 0.000 56.401 56.400 0.001 0.000 0.976 114 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440