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 2cvi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAILEHHH HHH 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 V N 2.688 122.562 119.914 -0.065 0.000 2.472 2 V HA 0.667 4.790 4.120 0.005 0.000 0.290 2 V C -0.143 175.898 176.094 -0.088 0.000 1.037 2 V CA -0.213 62.049 62.300 -0.064 0.000 0.908 2 V CB 1.921 33.711 31.823 -0.055 0.000 0.985 2 V HN 0.896 nan 8.190 nan 0.000 0.454 3 T N 4.031 118.537 114.554 -0.080 0.000 2.807 3 T HA 0.815 5.168 4.350 0.005 0.000 0.279 3 T C -0.283 174.355 174.700 -0.103 0.000 0.993 3 T CA -0.282 61.750 62.100 -0.113 0.000 0.970 3 T CB 1.632 70.454 68.868 -0.077 0.000 0.950 3 T HN 1.017 nan 8.240 nan 0.000 0.441 4 A N 2.476 125.180 122.820 -0.194 0.000 2.587 4 A HA 0.846 5.169 4.320 0.005 0.000 0.293 4 A C -1.878 175.529 177.584 -0.296 0.000 1.087 4 A CA -0.766 51.196 52.037 -0.125 0.000 0.692 4 A CB 1.201 20.160 19.000 -0.068 0.000 1.291 4 A HN 0.689 nan 8.150 nan 0.000 0.407 5 F N 0.729 120.666 119.950 -0.022 0.000 2.444 5 F HA 0.590 5.121 4.527 0.006 0.000 0.342 5 F C 0.056 175.833 175.800 -0.037 0.000 1.121 5 F CA -0.245 57.743 58.000 -0.020 0.000 0.997 5 F CB 1.837 40.822 39.000 -0.025 0.000 1.130 5 F HN 0.331 nan 8.300 nan 0.000 0.454 6 I N 5.254 125.884 120.570 0.101 0.000 2.330 6 I HA 0.242 4.415 4.170 0.005 0.000 0.289 6 I C -0.889 175.234 176.117 0.010 0.000 1.001 6 I CA -0.637 60.696 61.300 0.055 0.000 1.193 6 I CB 0.977 39.032 38.000 0.091 0.000 1.345 6 I HN 0.238 nan 8.210 nan 0.000 0.461 7 L N 7.316 128.445 121.223 -0.156 0.000 2.275 7 L HA 0.545 4.888 4.340 0.005 0.000 0.288 7 L C -0.122 176.610 176.870 -0.230 0.000 1.046 7 L CA -0.086 54.516 54.840 -0.398 0.000 0.805 7 L CB 1.177 42.530 42.059 -1.176 0.000 1.193 7 L HN 0.618 nan 8.230 nan 0.000 0.426 8 M N 3.248 122.874 119.600 0.044 0.000 2.464 8 M HA 0.520 5.003 4.480 0.005 0.000 0.308 8 M C -0.681 175.801 176.300 0.305 0.000 1.127 8 M CA -0.871 54.540 55.300 0.186 0.000 0.913 8 M CB 2.833 35.509 32.600 0.126 0.000 1.689 8 M HN 0.101 nan 8.290 nan 0.000 0.445 9 V N 1.678 121.741 119.914 0.248 0.000 2.398 9 V HA 0.632 4.755 4.120 0.005 0.000 0.286 9 V C 0.124 176.281 176.094 0.105 0.000 1.026 9 V CA -0.391 62.004 62.300 0.159 0.000 0.868 9 V CB 1.563 33.448 31.823 0.103 0.000 0.982 9 V HN 1.008 nan 8.190 nan 0.000 0.443 10 T N 1.971 116.576 114.554 0.085 0.000 2.916 10 T HA 0.835 5.188 4.350 0.005 0.000 0.292 10 T C -0.071 174.656 174.700 0.045 0.000 1.064 10 T CA -0.430 61.708 62.100 0.064 0.000 1.011 10 T CB 1.887 70.797 68.868 0.070 0.000 1.152 10 T HN 0.975 nan 8.240 nan 0.000 0.510 11 A N 1.231 124.072 122.820 0.035 0.000 2.483 11 A HA 0.631 4.954 4.320 0.005 0.000 0.238 11 A C 0.953 178.555 177.584 0.029 0.000 1.070 11 A CA -0.184 51.868 52.037 0.025 0.000 0.770 11 A CB -0.788 18.223 19.000 0.019 0.000 1.008 11 A HN 1.574 nan 8.150 nan 0.000 0.497 12 A N 0.989 123.822 122.820 0.022 0.000 2.462 12 A HA 0.506 4.829 4.320 0.005 0.000 0.243 12 A C 1.601 179.203 177.584 0.031 0.000 1.076 12 A CA 0.686 52.739 52.037 0.027 0.000 0.773 12 A CB -0.568 18.440 19.000 0.014 0.000 1.010 12 A HN 2.754 nan 8.150 nan 0.000 0.493 13 G N 1.486 110.311 108.800 0.042 0.000 2.199 13 G HA2 -0.265 3.698 3.960 0.005 0.000 0.254 13 G HA3 -0.265 3.698 3.960 0.005 0.000 0.254 13 G C 0.699 175.621 174.900 0.036 0.000 0.982 13 G CA 0.822 45.945 45.100 0.039 0.000 0.632 13 G HN 0.804 nan 8.290 nan 0.000 0.529 14 K N 0.140 120.563 120.400 0.038 0.000 2.358 14 K HA 0.311 4.634 4.320 0.005 0.000 0.197 14 K C 1.775 178.400 176.600 0.042 0.000 1.025 14 K CA 0.466 56.774 56.287 0.035 0.000 1.104 14 K CB 0.228 32.746 32.500 0.029 0.000 0.855 14 K HN 0.352 nan 8.250 nan 0.000 0.531 15 E N 1.410 121.643 120.200 0.055 0.000 2.033 15 E HA -0.198 4.155 4.350 0.005 0.000 0.199 15 E C 1.709 178.339 176.600 0.050 0.000 1.011 15 E CA 1.544 57.982 56.400 0.064 0.000 0.815 15 E CB -0.003 29.747 29.700 0.084 0.000 0.755 15 E HN 0.179 nan 8.360 nan 0.000 0.451 16 R N 0.263 120.788 120.500 0.041 0.000 2.092 16 R HA -0.108 4.235 4.340 0.005 0.000 0.231 16 R C 2.467 178.780 176.300 0.021 0.000 1.119 16 R CA 1.307 57.423 56.100 0.027 0.000 0.970 16 R CB -0.229 30.084 30.300 0.022 0.000 0.864 16 R HN 0.322 nan 8.270 nan 0.000 0.440 17 E N 0.828 121.042 120.200 0.022 0.000 2.058 17 E HA -0.179 4.174 4.350 0.005 0.000 0.194 17 E C 1.856 178.467 176.600 0.018 0.000 0.997 17 E CA 1.466 57.877 56.400 0.017 0.000 0.801 17 E CB 0.097 29.807 29.700 0.017 0.000 0.746 17 E HN 0.081 nan 8.360 nan 0.000 0.450 18 V N 1.257 121.186 119.914 0.025 0.000 2.358 18 V HA -0.257 3.866 4.120 0.005 0.000 0.246 18 V C 2.569 178.681 176.094 0.031 0.000 1.047 18 V CA 1.761 64.077 62.300 0.027 0.000 1.035 18 V CB -0.412 31.433 31.823 0.036 0.000 0.658 18 V HN 0.440 nan 8.190 nan 0.000 0.452 19 M N -0.667 118.952 119.600 0.032 0.000 2.108 19 M HA -0.175 4.308 4.480 0.005 0.000 0.261 19 M C 2.301 178.608 176.300 0.013 0.000 1.066 19 M CA 1.783 57.098 55.300 0.026 0.000 1.107 19 M CB -0.463 32.149 32.600 0.019 0.000 1.356 19 M HN 0.342 nan 8.290 nan 0.000 0.406 20 E N 0.138 120.344 120.200 0.010 0.000 2.107 20 E HA -0.126 4.227 4.350 0.005 0.000 0.191 20 E C 1.871 178.477 176.600 0.011 0.000 0.982 20 E CA 1.037 57.440 56.400 0.004 0.000 0.809 20 E CB -0.280 29.422 29.700 0.003 0.000 0.756 20 E HN 0.515 nan 8.360 nan 0.000 0.459 21 K N 0.361 120.770 120.400 0.015 0.000 2.097 21 K HA -0.014 4.309 4.320 0.005 0.000 0.205 21 K C 2.323 178.943 176.600 0.033 0.000 1.050 21 K CA 0.609 56.907 56.287 0.018 0.000 0.938 21 K CB -0.077 32.431 32.500 0.012 0.000 0.718 21 K HN 0.068 nan 8.250 nan 0.000 0.442 22 L N 0.755 122.005 121.223 0.044 0.000 2.027 22 L HA -0.171 4.172 4.340 0.005 0.000 0.206 22 L C 2.293 179.201 176.870 0.064 0.000 1.074 22 L CA 1.044 55.933 54.840 0.081 0.000 0.745 22 L CB -0.371 41.743 42.059 0.091 0.000 0.898 22 L HN 0.160 nan 8.230 nan 0.000 0.433 23 L N -0.303 120.935 121.223 0.025 0.000 2.187 23 L HA -0.192 4.151 4.340 0.005 0.000 0.213 23 L C 2.614 179.486 176.870 0.005 0.000 1.100 23 L CA 0.892 55.731 54.840 -0.001 0.000 0.765 23 L CB -0.499 41.545 42.059 -0.024 0.000 0.904 23 L HN 0.262 nan 8.230 nan 0.000 0.437 24 A N -0.846 121.984 122.820 0.016 0.000 2.167 24 A HA 0.028 4.351 4.320 0.005 0.000 0.214 24 A C 1.187 178.788 177.584 0.028 0.000 1.151 24 A CA 0.311 52.357 52.037 0.015 0.000 0.735 24 A CB -0.308 18.700 19.000 0.014 0.000 0.802 24 A HN 0.267 nan 8.150 nan 0.000 0.467 25 M N 0.795 120.427 119.600 0.053 0.000 2.211 25 M HA 0.170 4.653 4.480 0.005 0.000 0.356 25 M C -1.236 175.089 176.300 0.041 0.000 1.216 25 M CA -1.801 53.549 55.300 0.083 0.000 1.134 25 M CB 0.866 33.583 32.600 0.195 0.000 1.564 25 M HN -0.007 nan 8.290 nan 0.000 0.463 26 P HA -0.173 nan 4.420 nan 0.000 0.218 26 P C 0.411 177.677 177.300 -0.058 0.000 1.148 26 P CA 1.588 64.681 63.100 -0.010 0.000 0.822 26 P CB 0.157 31.855 31.700 -0.002 0.000 0.784 27 E N -0.326 119.821 120.200 -0.089 0.000 2.208 27 E HA -0.016 4.337 4.350 0.005 0.000 0.193 27 E C 0.596 177.028 176.600 -0.280 0.000 0.988 27 E CA 0.331 56.584 56.400 -0.245 0.000 0.828 27 E CB -0.526 28.868 29.700 -0.510 0.000 0.763 27 E HN 0.097 nan 8.360 nan 0.000 0.478 28 V N 2.326 122.132 119.914 -0.180 0.000 2.427 28 V HA 0.033 4.156 4.120 0.005 0.000 0.268 28 V C 0.913 176.945 176.094 -0.104 0.000 1.046 28 V CA -0.006 62.210 62.300 -0.139 0.000 0.970 28 V CB 1.266 33.074 31.823 -0.025 0.000 1.001 28 V HN 0.091 nan 8.190 nan 0.000 0.476 29 K N 3.017 123.344 120.400 -0.122 0.000 2.313 29 K HA 0.323 4.646 4.320 0.005 0.000 0.197 29 K C 0.347 176.902 176.600 -0.075 0.000 1.061 29 K CA 0.493 56.726 56.287 -0.091 0.000 0.980 29 K CB 0.701 33.143 32.500 -0.097 0.000 0.888 29 K HN 0.738 nan 8.250 nan 0.000 0.502 30 E N -0.724 119.429 120.200 -0.079 0.000 2.392 30 E HA 0.644 4.997 4.350 0.005 0.000 0.279 30 E C -1.629 174.904 176.600 -0.111 0.000 0.964 30 E CA -0.792 55.542 56.400 -0.110 0.000 0.777 30 E CB 2.487 32.196 29.700 0.016 0.000 1.249 30 E HN 0.060 nan 8.360 nan 0.000 0.449 31 A N 1.844 124.488 122.820 -0.294 0.000 2.520 31 A HA 0.747 5.070 4.320 0.005 0.000 0.298 31 A C -2.016 175.339 177.584 -0.381 0.000 1.051 31 A CA -0.564 51.383 52.037 -0.150 0.000 0.690 31 A CB 0.912 19.875 19.000 -0.063 0.000 1.281 31 A HN 0.557 nan 8.150 nan 0.000 0.402 32 Y N 0.716 121.052 120.300 0.060 0.000 2.386 32 Y HA 0.468 5.021 4.550 0.006 0.000 0.334 32 Y C -0.005 175.925 175.900 0.050 0.000 1.002 32 Y CA -0.961 57.167 58.100 0.048 0.000 1.068 32 Y CB 2.199 40.690 38.460 0.051 0.000 1.203 32 Y HN 0.455 nan 8.280 nan 0.000 0.443 33 V N 5.079 125.096 119.914 0.170 0.000 2.555 33 V HA 0.484 4.607 4.120 0.005 0.000 0.286 33 V C 0.010 176.169 176.094 0.108 0.000 1.044 33 V CA -0.377 61.997 62.300 0.122 0.000 1.026 33 V CB 0.740 32.602 31.823 0.064 0.000 0.981 33 V HN 0.606 nan 8.190 nan 0.000 0.480 34 V N 2.509 122.504 119.914 0.135 0.000 3.130 34 V HA 0.611 4.734 4.120 0.005 0.000 0.310 34 V C -1.299 174.964 176.094 0.282 0.000 1.158 34 V CA -1.062 61.310 62.300 0.119 0.000 1.029 34 V CB 2.153 34.052 31.823 0.127 0.000 1.057 34 V HN 0.648 nan 8.190 nan 0.000 0.436 35 Y N 0.764 121.094 120.300 0.050 0.000 2.352 35 Y HA 0.792 5.345 4.550 0.005 0.000 0.339 35 Y C 0.873 176.791 175.900 0.030 0.000 0.992 35 Y CA -0.071 58.050 58.100 0.036 0.000 1.100 35 Y CB 2.291 40.765 38.460 0.023 0.000 1.192 35 Y HN 1.310 nan 8.280 nan 0.000 0.458 36 G N 1.967 110.856 108.800 0.147 0.000 2.403 36 G HA2 -0.160 3.803 3.960 0.005 0.000 0.223 36 G HA3 -0.160 3.803 3.960 0.005 0.000 0.223 36 G C 0.082 174.983 174.900 0.002 0.000 1.287 36 G CA -0.212 44.930 45.100 0.070 0.000 0.982 36 G HN 0.576 nan 8.290 nan 0.000 0.471 37 E N -1.056 119.122 120.200 -0.036 0.000 2.153 37 E HA 0.013 4.366 4.350 0.005 0.000 0.194 37 E C 0.018 176.370 176.600 -0.413 0.000 0.988 37 E CA 0.958 57.221 56.400 -0.230 0.000 0.811 37 E CB -0.050 29.493 29.700 -0.262 0.000 0.746 37 E HN 0.391 nan 8.360 nan 0.000 0.466 38 Y N -0.539 119.786 120.300 0.042 0.000 2.587 38 Y HA 0.207 4.760 4.550 0.004 0.000 0.337 38 Y C 0.731 176.680 175.900 0.082 0.000 1.065 38 Y CA -0.922 57.212 58.100 0.056 0.000 1.126 38 Y CB 1.537 40.033 38.460 0.060 0.000 1.279 38 Y HN -0.155 nan 8.280 nan 0.000 0.489 39 D N 0.428 120.982 120.400 0.257 0.000 2.338 39 D HA 0.095 4.738 4.640 0.005 0.000 0.208 39 D C -0.554 175.867 176.300 0.202 0.000 0.997 39 D CA 0.897 55.021 54.000 0.206 0.000 0.880 39 D CB 0.885 41.778 40.800 0.155 0.000 0.980 39 D HN 0.174 nan 8.370 nan 0.000 0.509 40 L N 0.695 122.040 121.223 0.203 0.000 2.445 40 L HA 0.452 4.795 4.340 0.005 0.000 0.262 40 L C -1.772 175.200 176.870 0.169 0.000 0.974 40 L CA -0.624 54.321 54.840 0.176 0.000 0.822 40 L CB 2.576 44.721 42.059 0.142 0.000 1.339 40 L HN -0.230 nan 8.230 nan 0.000 0.409 41 I N 4.935 125.626 120.570 0.202 0.000 2.466 41 I HA 0.634 4.807 4.170 0.005 0.000 0.289 41 I C -0.843 175.445 176.117 0.285 0.000 1.026 41 I CA -1.031 60.397 61.300 0.213 0.000 1.078 41 I CB 2.093 40.216 38.000 0.206 0.000 1.249 41 I HN 0.471 nan 8.210 nan 0.000 0.429 42 V N 3.177 123.222 119.914 0.219 0.000 2.656 42 V HA 0.573 4.696 4.120 0.005 0.000 0.307 42 V C -0.762 175.341 176.094 0.015 0.000 1.051 42 V CA -0.787 61.597 62.300 0.140 0.000 0.893 42 V CB 1.839 33.720 31.823 0.097 0.000 0.999 42 V HN 0.781 nan 8.190 nan 0.000 0.426 43 K N 3.817 124.149 120.400 -0.114 0.000 2.240 43 K HA 0.749 5.072 4.320 0.005 0.000 0.271 43 K C -0.703 175.690 176.600 -0.345 0.000 1.018 43 K CA -0.547 55.440 56.287 -0.501 0.000 0.874 43 K CB 1.728 33.911 32.500 -0.528 0.000 1.098 43 K HN 1.076 nan 8.250 nan 0.000 0.458 44 V N 0.364 120.044 119.914 -0.390 0.000 2.864 44 V HA 0.609 4.732 4.120 0.005 0.000 0.314 44 V C -0.989 174.920 176.094 -0.307 0.000 1.073 44 V CA -0.854 61.230 62.300 -0.359 0.000 0.956 44 V CB 1.802 33.338 31.823 -0.479 0.000 1.023 44 V HN 0.819 nan 8.190 nan 0.000 0.435 45 E N 1.756 121.797 120.200 -0.266 0.000 2.234 45 E HA 0.687 5.040 4.350 0.005 0.000 0.266 45 E C -0.820 175.667 176.600 -0.188 0.000 0.877 45 E CA -0.603 55.680 56.400 -0.195 0.000 0.758 45 E CB 2.451 32.061 29.700 -0.149 0.000 1.170 45 E HN 1.066 nan 8.360 nan 0.000 0.415 46 T N -1.134 113.331 114.554 -0.149 0.000 2.883 46 T HA 0.263 4.616 4.350 0.005 0.000 0.296 46 T C 0.193 174.847 174.700 -0.077 0.000 1.117 46 T CA -0.790 61.240 62.100 -0.116 0.000 1.006 46 T CB 1.555 70.355 68.868 -0.112 0.000 1.191 46 T HN 0.093 nan 8.240 nan 0.000 0.508 47 D N 1.388 121.755 120.400 -0.055 0.000 2.117 47 D HA 0.075 4.718 4.640 0.005 0.000 0.198 47 D C 1.337 177.616 176.300 -0.036 0.000 0.982 47 D CA 1.919 55.893 54.000 -0.042 0.000 0.828 47 D CB -0.107 40.675 40.800 -0.030 0.000 0.967 47 D HN 0.895 nan 8.370 nan 0.000 0.464 48 T N -3.461 111.076 114.554 -0.029 0.000 2.865 48 T HA 0.423 4.776 4.350 0.005 0.000 0.294 48 T C 1.138 175.827 174.700 -0.018 0.000 1.119 48 T CA -0.805 61.283 62.100 -0.021 0.000 1.007 48 T CB 1.136 69.998 68.868 -0.012 0.000 1.225 48 T HN -0.149 nan 8.240 nan 0.000 0.515 49 L N 0.507 121.723 121.223 -0.012 0.000 2.093 49 L HA 0.007 4.350 4.340 0.005 0.000 0.208 49 L C 2.891 179.765 176.870 0.007 0.000 1.085 49 L CA 1.506 56.344 54.840 -0.004 0.000 0.755 49 L CB -0.409 41.649 42.059 -0.002 0.000 0.904 49 L HN 0.848 nan 8.230 nan 0.000 0.435 50 K N 0.108 120.513 120.400 0.007 0.000 2.057 50 K HA -0.214 4.108 4.320 0.005 0.000 0.207 50 K C 1.613 178.228 176.600 0.025 0.000 1.049 50 K CA 1.741 58.037 56.287 0.015 0.000 0.931 50 K CB 0.027 32.533 32.500 0.010 0.000 0.714 50 K HN 0.254 nan 8.250 nan 0.000 0.440 51 D N 0.858 121.270 120.400 0.020 0.000 2.117 51 D HA -0.165 4.478 4.640 0.005 0.000 0.197 51 D C 1.916 178.252 176.300 0.061 0.000 0.987 51 D CA 0.858 54.878 54.000 0.034 0.000 0.829 51 D CB -0.152 40.653 40.800 0.009 0.000 0.961 51 D HN 0.188 nan 8.370 nan 0.000 0.460 52 L N 1.289 122.530 121.223 0.031 0.000 2.046 52 L HA -0.158 4.185 4.340 0.005 0.000 0.208 52 L C 1.710 178.647 176.870 0.110 0.000 1.077 52 L CA 1.828 56.696 54.840 0.047 0.000 0.747 52 L CB -0.612 41.444 42.059 -0.004 0.000 0.896 52 L HN -0.181 nan 8.230 nan 0.000 0.432 53 D N -1.014 119.429 120.400 0.071 0.000 2.123 53 D HA -0.227 4.416 4.640 0.005 0.000 0.196 53 D C 2.151 178.496 176.300 0.075 0.000 0.992 53 D CA 1.445 55.484 54.000 0.065 0.000 0.833 53 D CB -0.011 40.813 40.800 0.039 0.000 0.954 53 D HN 0.540 nan 8.370 nan 0.000 0.455 54 Q N -1.158 118.688 119.800 0.078 0.000 2.119 54 Q HA -0.122 4.221 4.340 0.005 0.000 0.201 54 Q C 2.048 178.099 176.000 0.085 0.000 0.972 54 Q CA 0.811 56.653 55.803 0.065 0.000 0.847 54 Q CB -0.223 28.549 28.738 0.056 0.000 0.903 54 Q HN 0.372 nan 8.270 nan 0.000 0.433 55 F N 1.196 121.141 119.950 -0.009 0.000 2.102 55 F HA -0.204 4.326 4.527 0.005 0.000 0.298 55 F C 1.882 177.678 175.800 -0.006 0.000 1.105 55 F CA 1.308 59.302 58.000 -0.010 0.000 1.239 55 F CB -0.032 38.958 39.000 -0.016 0.000 0.991 55 F HN -0.050 nan 8.300 nan 0.000 0.474 56 I N -0.188 120.486 120.570 0.173 0.000 2.252 56 I HA -0.278 3.895 4.170 0.005 0.000 0.245 56 I C 2.405 178.510 176.117 -0.019 0.000 1.102 56 I CA 1.881 63.227 61.300 0.078 0.000 1.385 56 I CB -0.695 37.376 38.000 0.117 0.000 1.064 56 I HN 0.338 nan 8.210 nan 0.000 0.414 57 T N -2.986 111.563 114.554 -0.008 0.000 3.044 57 T HA 0.091 4.444 4.350 0.005 0.000 0.255 57 T C 1.479 176.150 174.700 -0.048 0.000 1.073 57 T CA 0.364 62.451 62.100 -0.021 0.000 1.125 57 T CB 0.049 68.918 68.868 0.000 0.000 0.908 57 T HN 0.352 nan 8.240 nan 0.000 0.480 58 E N 1.036 121.196 120.200 -0.067 0.000 2.094 58 E HA 0.194 4.547 4.350 0.005 0.000 0.193 58 E C 2.120 178.636 176.600 -0.141 0.000 0.950 58 E CA 0.178 56.531 56.400 -0.079 0.000 0.842 58 E CB 0.069 29.740 29.700 -0.050 0.000 0.816 58 E HN 0.310 nan 8.360 nan 0.000 0.465 59 K N 0.984 121.242 120.400 -0.235 0.000 2.057 59 K HA -0.121 4.202 4.320 0.005 0.000 0.207 59 K C 2.041 178.420 176.600 -0.368 0.000 1.049 59 K CA 1.029 57.105 56.287 -0.350 0.000 0.931 59 K CB 0.040 32.170 32.500 -0.617 0.000 0.714 59 K HN 0.005 nan 8.250 nan 0.000 0.440 60 I N 1.269 121.593 120.570 -0.410 0.000 2.361 60 I HA -0.207 3.966 4.170 0.005 0.000 0.251 60 I C 1.905 177.938 176.117 -0.140 0.000 1.133 60 I CA 1.348 62.490 61.300 -0.264 0.000 1.413 60 I CB -0.834 37.052 38.000 -0.190 0.000 1.073 60 I HN 0.208 nan 8.210 nan 0.000 0.424 61 R N 0.710 121.140 120.500 -0.116 0.000 2.328 61 R HA -0.096 4.247 4.340 0.005 0.000 0.207 61 R C 1.799 178.062 176.300 -0.063 0.000 1.056 61 R CA 0.445 56.503 56.100 -0.070 0.000 1.016 61 R CB -0.027 30.241 30.300 -0.053 0.000 0.872 61 R HN 0.400 nan 8.270 nan 0.000 0.471 62 K N -0.197 120.153 120.400 -0.083 0.000 2.432 62 K HA 0.035 4.357 4.320 0.005 0.000 0.196 62 K C 0.450 177.021 176.600 -0.048 0.000 1.038 62 K CA 0.675 56.925 56.287 -0.062 0.000 0.986 62 K CB 0.285 32.742 32.500 -0.071 0.000 0.782 62 K HN 0.088 nan 8.250 nan 0.000 0.485 63 M N 1.885 121.454 119.600 -0.052 0.000 2.158 63 M HA 0.156 4.639 4.480 0.005 0.000 0.326 63 M C -2.005 174.282 176.300 -0.021 0.000 1.014 63 M CA -1.801 53.480 55.300 -0.032 0.000 0.961 63 M CB 1.541 34.122 32.600 -0.032 0.000 1.327 63 M HN -0.200 nan 8.290 nan 0.000 0.393 64 P HA -0.110 nan 4.420 nan 0.000 0.231 64 P C 0.314 177.615 177.300 0.002 0.000 1.158 64 P CA 1.149 64.244 63.100 -0.007 0.000 0.763 64 P CB 0.227 31.923 31.700 -0.007 0.000 0.805 65 E N 0.060 120.262 120.200 0.004 0.000 2.268 65 E HA -0.008 4.345 4.350 0.005 0.000 0.195 65 E C 0.882 177.495 176.600 0.022 0.000 0.995 65 E CA 0.483 56.891 56.400 0.014 0.000 0.836 65 E CB -0.527 29.183 29.700 0.016 0.000 0.763 65 E HN 0.388 nan 8.360 nan 0.000 0.491 66 I N 1.885 122.466 120.570 0.018 0.000 2.322 66 I HA 0.020 4.193 4.170 0.005 0.000 0.292 66 I C 0.972 177.106 176.117 0.029 0.000 1.060 66 I CA 0.085 61.403 61.300 0.030 0.000 1.309 66 I CB 0.998 39.011 38.000 0.022 0.000 1.415 66 I HN 0.029 nan 8.210 nan 0.000 0.492 67 Q N 5.236 125.060 119.800 0.040 0.000 2.339 67 Q HA 0.240 4.583 4.340 0.005 0.000 0.205 67 Q C 0.389 176.417 176.000 0.046 0.000 0.925 67 Q CA 0.722 56.547 55.803 0.035 0.000 0.898 67 Q CB 0.812 29.568 28.738 0.031 0.000 1.013 67 Q HN 0.580 nan 8.270 nan 0.000 0.504 68 M N 0.816 120.460 119.600 0.072 0.000 2.365 68 M HA 0.263 4.746 4.480 0.005 0.000 0.288 68 M C -1.787 174.589 176.300 0.127 0.000 1.152 68 M CA -0.138 55.218 55.300 0.094 0.000 0.948 68 M CB 2.377 35.040 32.600 0.104 0.000 1.729 68 M HN 0.064 nan 8.290 nan 0.000 0.487 69 T N 0.131 114.749 114.554 0.106 0.000 2.900 69 T HA 0.735 5.088 4.350 0.005 0.000 0.295 69 T C -1.061 173.686 174.700 0.079 0.000 1.044 69 T CA -0.719 61.435 62.100 0.090 0.000 0.995 69 T CB 1.905 70.810 68.868 0.062 0.000 1.072 69 T HN 0.629 nan 8.240 nan 0.000 0.473 70 S N 1.117 116.824 115.700 0.013 0.000 2.647 70 S HA 0.625 5.098 4.470 0.005 0.000 0.300 70 S C -0.789 173.782 174.600 -0.048 0.000 1.129 70 S CA -0.508 57.692 58.200 -0.000 0.000 1.029 70 S CB 1.086 64.300 63.200 0.023 0.000 1.007 70 S HN 0.889 nan 8.310 nan 0.000 0.484 71 T N 6.160 120.717 114.554 0.004 0.000 2.824 71 T HA 0.491 4.844 4.350 0.005 0.000 0.280 71 T C -0.489 174.229 174.700 0.030 0.000 0.995 71 T CA -0.659 61.454 62.100 0.020 0.000 1.009 71 T CB 0.946 69.838 68.868 0.040 0.000 0.955 71 T HN 0.542 nan 8.240 nan 0.000 0.452 72 M N 3.996 123.630 119.600 0.057 0.000 2.072 72 M HA 0.433 4.916 4.480 0.005 0.000 0.331 72 M C -0.460 175.895 176.300 0.092 0.000 1.004 72 M CA -0.594 54.748 55.300 0.069 0.000 0.952 72 M CB 0.670 33.318 32.600 0.079 0.000 1.511 72 M HN 0.488 nan 8.290 nan 0.000 0.422 73 I N 2.698 123.301 120.570 0.055 0.000 2.396 73 I HA 0.274 4.447 4.170 0.005 0.000 0.289 73 I C 0.818 176.966 176.117 0.052 0.000 1.056 73 I CA -0.463 60.862 61.300 0.041 0.000 1.365 73 I CB 1.165 39.176 38.000 0.017 0.000 1.407 73 I HN 0.730 nan 8.210 nan 0.000 0.509 74 A N 7.432 130.291 122.820 0.065 0.000 2.454 74 A HA 0.343 4.666 4.320 0.005 0.000 0.260 74 A C 0.842 178.437 177.584 0.020 0.000 1.106 74 A CA -0.152 51.925 52.037 0.067 0.000 0.780 74 A CB -0.080 18.978 19.000 0.097 0.000 1.044 74 A HN 0.892 nan 8.150 nan 0.000 0.498 75 I N -0.241 120.332 120.570 0.004 0.000 4.288 75 I HA 0.563 4.736 4.170 0.005 0.000 0.331 75 I C -0.293 175.793 176.117 -0.051 0.000 1.322 75 I CA -0.023 61.264 61.300 -0.022 0.000 1.149 75 I CB 0.270 38.256 38.000 -0.023 0.000 1.112 75 I HN 0.405 nan 8.210 nan 0.000 0.403 76 L N 1.857 123.051 121.223 -0.049 0.000 2.612 76 L HA 0.547 4.890 4.340 0.005 0.000 0.256 76 L C -1.484 175.368 176.870 -0.029 0.000 0.949 76 L CA -0.020 54.762 54.840 -0.096 0.000 0.867 76 L CB 2.117 44.066 42.059 -0.184 0.000 1.417 76 L HN 0.444 nan 8.230 nan 0.000 0.414 77 E N 0.195 120.388 120.200 -0.011 0.000 2.368 77 E HA 0.370 4.723 4.350 0.005 0.000 0.257 77 E C -0.087 176.520 176.600 0.012 0.000 1.022 77 E CA -0.218 56.196 56.400 0.024 0.000 0.886 77 E CB 0.169 29.880 29.700 0.019 0.000 1.740 77 E HN 0.554 nan 8.360 nan 0.000 0.456 78 H N -0.751 118.331 119.070 0.020 0.000 2.561 78 H HA 0.054 4.612 4.556 0.004 0.000 0.278 78 H C 0.308 175.582 175.328 -0.090 0.000 1.014 78 H CA 1.515 57.525 56.048 -0.064 0.000 1.211 78 H CB -0.302 29.369 29.762 -0.151 0.000 1.365 78 H HN 0.546 nan 8.280 nan 0.000 0.594 79 H N -0.410 118.600 119.070 -0.100 0.000 2.548 79 H HA 0.040 4.599 4.556 0.006 0.000 0.265 79 H C 0.226 175.665 175.328 0.185 0.000 0.969 79 H CA 0.145 56.236 56.048 0.072 0.000 1.155 79 H CB -0.096 29.657 29.762 -0.014 0.000 1.394 79 H HN 0.395 nan 8.280 nan 0.000 0.570 80 H N 1.045 120.180 119.070 0.108 0.000 3.046 80 H HA -0.062 4.496 4.556 0.003 0.000 0.303 80 H C 0.255 175.623 175.328 0.068 0.000 1.002 80 H CA 0.244 56.287 56.048 -0.007 0.000 1.460 80 H CB -0.184 29.488 29.762 -0.150 0.000 1.493 80 H HN 0.337 nan 8.280 nan 0.000 0.559 81 H N 3.015 121.966 119.070 -0.198 0.000 3.612 81 H HA -0.236 4.322 4.556 0.003 0.000 0.212 81 H C -0.370 174.675 175.328 -0.473 0.000 1.041 81 H CA 1.546 57.399 56.048 -0.325 0.000 1.205 81 H CB -1.704 27.810 29.762 -0.413 0.000 1.159 81 H HN 0.799 nan 8.280 nan 0.000 0.323 82 H N 0.279 119.427 119.070 0.129 0.000 2.380 82 H HA 0.324 4.882 4.556 0.004 0.000 0.231 82 H C 0.452 175.889 175.328 0.180 0.000 1.415 82 H CA -0.001 56.094 56.048 0.078 0.000 1.433 82 H CB 0.267 30.070 29.762 0.070 0.000 1.544 82 H HN 0.661 nan 8.280 nan 0.000 0.503 83 H N 0.000 119.162 119.070 0.154 0.000 2.539 83 H HA 0.000 4.559 4.556 0.004 0.000 0.296 83 H CA 0.000 56.149 56.048 0.168 0.000 1.023 83 H CB 0.000 29.828 29.762 0.111 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496