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 2ak7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKXIMGL DATA SEQUENCE MSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVL 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 2.217 122.132 119.914 0.001 0.000 2.823 2 V HA 0.828 4.948 4.120 0.000 0.000 0.312 2 V C -0.980 175.115 176.094 0.001 0.000 1.072 2 V CA -0.527 61.774 62.300 0.001 0.000 0.937 2 V CB 2.234 34.058 31.823 0.001 0.000 1.013 2 V HN 0.921 nan 8.190 nan 0.000 0.430 3 Q N 1.766 121.567 119.800 0.001 0.000 2.456 3 Q HA 0.674 5.014 4.340 0.000 0.000 0.283 3 Q C -1.521 174.480 176.000 0.001 0.000 1.084 3 Q CA -0.682 55.121 55.803 0.001 0.000 0.801 3 Q CB 3.260 31.999 28.738 0.001 0.000 1.434 3 Q HN 0.875 nan 8.270 nan 0.000 0.419 4 Q N 1.154 120.955 119.800 0.002 0.000 2.295 4 Q HA 0.266 4.606 4.340 0.000 0.000 0.268 4 Q C -1.838 174.162 176.000 0.002 0.000 1.010 4 Q CA -0.497 55.307 55.803 0.001 0.000 0.856 4 Q CB 2.182 30.921 28.738 0.001 0.000 1.349 4 Q HN 0.455 nan 8.270 nan 0.000 0.412 5 K N 3.175 123.575 120.400 0.001 0.000 2.312 5 K HA 0.410 4.730 4.320 0.000 0.000 0.287 5 K C -0.628 175.973 176.600 0.002 0.000 1.062 5 K CA -0.281 56.007 56.287 0.002 0.000 0.934 5 K CB 0.599 33.100 32.500 0.001 0.000 1.027 5 K HN 0.451 nan 8.250 nan 0.000 0.478 6 V N 0.478 120.393 119.914 0.002 0.000 2.914 6 V HA 0.470 4.590 4.120 0.000 0.000 0.314 6 V C -0.692 175.403 176.094 0.002 0.000 1.084 6 V CA -1.099 61.202 62.300 0.002 0.000 0.963 6 V CB 1.735 33.559 31.823 0.002 0.000 1.025 6 V HN 0.830 nan 8.190 nan 0.000 0.432 7 E N 1.585 121.786 120.200 0.002 0.000 2.200 7 E HA 0.482 4.832 4.350 0.000 0.000 0.283 7 E C -1.014 175.588 176.600 0.002 0.000 1.015 7 E CA -0.663 55.738 56.400 0.002 0.000 0.819 7 E CB 1.821 31.523 29.700 0.002 0.000 1.081 7 E HN 0.711 nan 8.360 nan 0.000 0.397 8 V N 6.666 126.582 119.914 0.003 0.000 2.415 8 V HA 0.105 4.225 4.120 0.000 0.000 0.267 8 V C 1.199 177.295 176.094 0.003 0.000 1.042 8 V CA 0.281 62.583 62.300 0.003 0.000 1.000 8 V CB 0.603 32.428 31.823 0.004 0.000 1.015 8 V HN 0.736 nan 8.190 nan 0.000 0.478 9 R N 3.332 123.834 120.500 0.003 0.000 2.397 9 R HA 0.330 4.670 4.340 0.000 0.000 0.241 9 R C 0.161 176.463 176.300 0.003 0.000 0.914 9 R CA -0.215 55.887 56.100 0.003 0.000 1.071 9 R CB 0.358 30.660 30.300 0.002 0.000 1.116 9 R HN 0.526 nan 8.270 nan 0.000 0.524 10 L N 1.708 122.933 121.223 0.004 0.000 2.464 10 L HA 0.122 4.463 4.340 0.000 0.000 0.264 10 L C 0.474 177.347 176.870 0.005 0.000 1.199 10 L CA 0.007 54.849 54.840 0.004 0.000 0.818 10 L CB 0.338 42.400 42.059 0.004 0.000 1.102 10 L HN -0.135 nan 8.230 nan 0.000 0.473 11 K N 0.762 121.165 120.400 0.005 0.000 2.326 11 K HA 0.248 4.568 4.320 0.000 0.000 0.275 11 K C -0.042 176.563 176.600 0.008 0.000 1.018 11 K CA -0.193 56.098 56.287 0.006 0.000 0.962 11 K CB 0.783 33.286 32.500 0.006 0.000 0.953 11 K HN 0.702 nan 8.250 nan 0.000 0.475 12 T N -1.488 113.071 114.554 0.009 0.000 2.926 12 T HA 0.804 5.154 4.350 0.000 0.000 0.289 12 T C 0.091 174.799 174.700 0.014 0.000 1.054 12 T CA -0.915 61.192 62.100 0.011 0.000 1.015 12 T CB 2.128 71.003 68.868 0.011 0.000 1.167 12 T HN 0.664 nan 8.240 nan 0.000 0.526 13 G N 0.029 108.839 108.800 0.017 0.000 2.600 13 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 13 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 13 G C -1.238 173.679 174.900 0.030 0.000 1.408 13 G CA -1.262 43.851 45.100 0.022 0.000 0.782 13 G HN 0.935 nan 8.290 nan 0.000 0.482 14 L N 1.148 122.395 121.223 0.040 0.000 2.559 14 L HA 0.065 4.405 4.340 0.000 0.000 0.282 14 L C 1.100 178.001 176.870 0.051 0.000 1.232 14 L CA 0.141 55.017 54.840 0.059 0.000 0.885 14 L CB 0.287 42.400 42.059 0.090 0.000 1.131 14 L HN 0.488 nan 8.230 nan 0.000 0.498 15 Q N 1.448 121.280 119.800 0.054 0.000 2.443 15 Q HA 0.130 4.470 4.340 0.000 0.000 0.232 15 Q C 1.089 177.123 176.000 0.058 0.000 1.026 15 Q CA 0.090 55.921 55.803 0.046 0.000 0.924 15 Q CB 1.022 29.785 28.738 0.040 0.000 1.256 15 Q HN 0.831 nan 8.270 nan 0.000 0.519 16 A N 1.988 124.835 122.820 0.045 0.000 1.892 16 A HA -0.273 4.047 4.320 0.000 0.000 0.218 16 A C 2.011 179.633 177.584 0.063 0.000 1.188 16 A CA 2.086 54.151 52.037 0.046 0.000 0.631 16 A CB -0.473 18.546 19.000 0.032 0.000 0.822 16 A HN 0.868 nan 8.150 nan 0.000 0.447 17 R N -0.154 120.384 120.500 0.064 0.000 2.082 17 R HA -0.124 4.216 4.340 0.000 0.000 0.234 17 R C -0.794 175.580 176.300 0.123 0.000 1.136 17 R CA 1.968 58.114 56.100 0.076 0.000 0.935 17 R CB -1.311 29.027 30.300 0.063 0.000 0.842 17 R HN 0.371 nan 8.270 nan 0.000 0.430 18 P HA -0.098 nan 4.420 nan 0.000 0.216 18 P C 0.780 178.281 177.300 0.335 0.000 1.150 18 P CA 1.985 65.229 63.100 0.241 0.000 0.837 18 P CB -0.085 31.709 31.700 0.158 0.000 0.786 19 A N -0.030 122.924 122.820 0.222 0.000 1.898 19 A HA -0.078 4.242 4.320 0.000 0.000 0.216 19 A C 2.327 180.006 177.584 0.158 0.000 1.181 19 A CA 1.980 54.134 52.037 0.195 0.000 0.620 19 A CB -1.592 17.458 19.000 0.084 0.000 0.819 19 A HN 0.185 nan 8.150 nan 0.000 0.442 20 A N -0.183 122.703 122.820 0.110 0.000 1.902 20 A HA -0.068 4.252 4.320 0.000 0.000 0.217 20 A C 2.158 179.777 177.584 0.059 0.000 1.181 20 A CA 1.550 53.627 52.037 0.067 0.000 0.623 20 A CB -0.614 18.415 19.000 0.048 0.000 0.818 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 L N -2.152 119.118 121.223 0.078 0.000 2.141 21 L HA -0.123 4.217 4.340 0.000 0.000 0.209 21 L C 2.463 179.195 176.870 -0.231 0.000 1.094 21 L CA 1.070 55.888 54.840 -0.037 0.000 0.763 21 L CB -0.503 41.585 42.059 0.049 0.000 0.908 21 L HN 0.446 nan 8.230 nan 0.000 0.437 22 F N 0.519 120.299 119.950 -0.283 0.000 2.075 22 F HA -0.195 4.332 4.527 0.000 0.000 0.297 22 F C 2.331 178.024 175.800 -0.179 0.000 1.113 22 F CA 1.440 59.249 58.000 -0.319 0.000 1.218 22 F CB -0.553 38.506 39.000 0.098 0.000 0.984 22 F HN -0.260 nan 8.300 nan 0.000 0.472 23 V N 0.450 120.484 119.914 0.200 0.000 2.332 23 V HA -0.355 3.765 4.120 0.000 0.000 0.248 23 V C 2.476 178.594 176.094 0.040 0.000 1.055 23 V CA 2.256 64.602 62.300 0.077 0.000 1.038 23 V CB -0.867 30.961 31.823 0.008 0.000 0.651 23 V HN 0.456 nan 8.190 nan 0.000 0.450 24 Q N -0.246 119.552 119.800 -0.003 0.000 2.096 24 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 24 Q C 2.234 178.202 176.000 -0.053 0.000 0.982 24 Q CA 2.256 58.037 55.803 -0.037 0.000 0.850 24 Q CB -0.078 28.628 28.738 -0.054 0.000 0.901 24 Q HN 0.733 nan 8.270 nan 0.000 0.422 25 E N -0.283 119.873 120.200 -0.073 0.000 2.046 25 E HA -0.145 4.205 4.350 0.000 0.000 0.190 25 E C 1.962 178.623 176.600 0.101 0.000 0.982 25 E CA 0.764 57.133 56.400 -0.051 0.000 0.800 25 E CB -0.127 29.482 29.700 -0.152 0.000 0.756 25 E HN 0.473 nan 8.360 nan 0.000 0.449 26 A N 1.625 124.560 122.820 0.192 0.000 1.940 26 A HA -0.237 4.083 4.320 0.000 0.000 0.219 26 A C 1.750 179.457 177.584 0.206 0.000 1.176 26 A CA 1.650 53.870 52.037 0.304 0.000 0.631 26 A CB -0.804 18.352 19.000 0.261 0.000 0.814 26 A HN 0.233 nan 8.150 nan 0.000 0.446 27 N N -0.901 117.837 118.700 0.063 0.000 2.443 27 N HA -0.124 4.616 4.740 0.000 0.000 0.184 27 N C 1.477 176.944 175.510 -0.072 0.000 1.037 27 N CA 0.541 53.589 53.050 -0.003 0.000 0.896 27 N CB -0.108 38.363 38.487 -0.027 0.000 0.959 27 N HN 0.465 nan 8.380 nan 0.000 0.442 28 R N -0.373 120.012 120.500 -0.191 0.000 2.323 28 R HA 0.069 4.409 4.340 0.000 0.000 0.198 28 R C -0.512 175.433 176.300 -0.592 0.000 0.988 28 R CA 0.396 56.245 56.100 -0.418 0.000 1.041 28 R CB 0.143 30.096 30.300 -0.580 0.000 0.926 28 R HN 0.064 nan 8.270 nan 0.000 0.476 29 F N -1.202 118.734 119.950 -0.023 0.000 2.522 29 F HA 0.171 4.698 4.527 0.000 0.000 0.324 29 F C 1.638 177.424 175.800 -0.024 0.000 1.077 29 F CA -1.018 56.970 58.000 -0.020 0.000 0.944 29 F CB 1.661 40.651 39.000 -0.016 0.000 1.175 29 F HN -0.147 nan 8.300 nan 0.000 0.468 30 T N -2.859 111.793 114.554 0.164 0.000 3.067 30 T HA 0.039 4.390 4.350 0.000 0.000 0.261 30 T C 0.819 175.562 174.700 0.071 0.000 1.110 30 T CA 0.187 62.336 62.100 0.082 0.000 1.113 30 T CB -0.250 68.651 68.868 0.056 0.000 0.917 30 T HN 0.325 nan 8.240 nan 0.000 0.499 31 S N 2.236 117.993 115.700 0.095 0.000 2.579 31 S HA 0.209 4.679 4.470 0.000 0.000 0.275 31 S C -0.023 174.571 174.600 -0.010 0.000 1.345 31 S CA -0.514 57.709 58.200 0.039 0.000 1.031 31 S CB 0.302 63.509 63.200 0.011 0.000 0.892 31 S HN 0.424 nan 8.310 nan 0.000 0.529 32 D N 1.193 121.569 120.400 -0.041 0.000 2.341 32 D HA 0.387 5.027 4.640 0.000 0.000 0.245 32 D C -0.566 175.578 176.300 -0.261 0.000 1.106 32 D CA 0.026 53.914 54.000 -0.188 0.000 0.905 32 D CB 1.036 41.773 40.800 -0.106 0.000 1.202 32 D HN 0.123 nan 8.370 nan 0.000 0.426 33 V N 2.778 122.399 119.914 -0.487 0.000 2.577 33 V HA 0.456 4.576 4.120 0.000 0.000 0.303 33 V C -0.712 175.060 176.094 -0.538 0.000 1.042 33 V CA -0.747 61.365 62.300 -0.314 0.000 0.872 33 V CB 1.134 32.897 31.823 -0.101 0.000 0.998 33 V HN 0.336 nan 8.190 nan 0.000 0.423 34 F N 4.067 124.026 119.950 0.014 0.000 2.593 34 F HA 0.780 5.307 4.527 0.000 0.000 0.320 34 F C -0.493 175.312 175.800 0.009 0.000 1.060 34 F CA -0.985 57.011 58.000 -0.007 0.000 0.940 34 F CB 1.953 40.950 39.000 -0.006 0.000 1.268 34 F HN 0.263 nan 8.300 nan 0.000 0.475 35 L N 1.672 123.013 121.223 0.197 0.000 2.362 35 L HA 0.568 4.908 4.340 0.000 0.000 0.275 35 L C -0.858 176.074 176.870 0.104 0.000 0.998 35 L CA -0.414 54.501 54.840 0.125 0.000 0.820 35 L CB 1.753 43.845 42.059 0.055 0.000 1.270 35 L HN 0.737 nan 8.230 nan 0.000 0.415 36 E N 4.040 124.287 120.200 0.079 0.000 2.340 36 E HA 0.593 4.943 4.350 0.000 0.000 0.273 36 E C -1.685 174.933 176.600 0.031 0.000 0.891 36 E CA -0.810 55.615 56.400 0.041 0.000 0.757 36 E CB 1.816 31.528 29.700 0.021 0.000 1.231 36 E HN 0.504 nan 8.360 nan 0.000 0.439 37 K N 3.153 123.563 120.400 0.017 0.000 2.561 37 K HA 0.166 4.486 4.320 0.000 0.000 0.254 37 K C -1.426 175.178 176.600 0.005 0.000 0.942 37 K CA -0.441 55.854 56.287 0.014 0.000 0.818 37 K CB 1.032 33.543 32.500 0.020 0.000 1.306 37 K HN 0.623 nan 8.250 nan 0.000 0.435 38 D N 3.028 123.430 120.400 0.002 0.000 2.708 38 D HA -0.197 4.443 4.640 0.000 0.000 0.236 38 D C 0.674 176.970 176.300 -0.007 0.000 1.146 38 D CA 2.075 56.074 54.000 -0.002 0.000 0.662 38 D CB -1.149 39.651 40.800 0.000 0.000 1.059 38 D HN 1.099 nan 8.370 nan 0.000 0.428 39 G N -1.223 107.569 108.800 -0.012 0.000 2.179 39 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 39 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 39 G C 0.255 175.140 174.900 -0.025 0.000 0.977 39 G CA 0.608 45.696 45.100 -0.021 0.000 0.641 39 G HN 0.345 nan 8.290 nan 0.000 0.533 40 K N 0.498 120.887 120.400 -0.017 0.000 2.185 40 K HA 0.587 4.907 4.320 0.000 0.000 0.269 40 K C -0.101 176.488 176.600 -0.018 0.000 0.987 40 K CA -0.557 55.720 56.287 -0.017 0.000 0.865 40 K CB 1.973 34.469 32.500 -0.006 0.000 1.090 40 K HN 0.356 nan 8.250 nan 0.000 0.450 41 K N 1.863 122.244 120.400 -0.032 0.000 2.426 41 K HA 0.380 4.700 4.320 0.000 0.000 0.254 41 K C -0.763 175.854 176.600 0.028 0.000 0.936 41 K CA -0.720 55.548 56.287 -0.031 0.000 0.801 41 K CB 1.348 33.755 32.500 -0.155 0.000 1.139 41 K HN 0.423 nan 8.250 nan 0.000 0.424 42 V N 0.654 120.630 119.914 0.104 0.000 2.864 42 V HA 0.524 4.644 4.120 0.000 0.000 0.314 42 V C -0.583 175.659 176.094 0.246 0.000 1.073 42 V CA -1.124 61.253 62.300 0.128 0.000 0.956 42 V CB 1.747 33.592 31.823 0.036 0.000 1.023 42 V HN 0.793 nan 8.190 nan 0.000 0.435 43 N N 2.212 121.015 118.700 0.172 0.000 2.420 43 N HA 0.335 5.075 4.740 0.000 0.000 0.262 43 N C 0.907 176.323 175.510 -0.156 0.000 1.144 43 N CA 0.491 53.539 53.050 -0.004 0.000 0.952 43 N CB 1.822 40.297 38.487 -0.020 0.000 1.081 43 N HN 1.034 nan 8.380 nan 0.000 0.480 44 A N 4.127 126.791 122.820 -0.260 0.000 2.209 44 A HA -0.008 4.312 4.320 0.000 0.000 0.212 44 A C 1.004 178.423 177.584 -0.275 0.000 1.158 44 A CA 0.856 52.662 52.037 -0.386 0.000 0.742 44 A CB 0.072 18.866 19.000 -0.342 0.000 0.790 44 A HN 0.635 nan 8.150 nan 0.000 0.472 48 M N 1.532 121.119 119.600 -0.022 0.000 2.159 48 M HA -0.040 4.440 4.480 0.000 0.000 0.263 48 M C 2.215 178.503 176.300 -0.020 0.000 1.063 48 M CA 2.455 57.746 55.300 -0.014 0.000 1.110 48 M CB -0.533 32.062 32.600 -0.008 0.000 1.374 48 M HN 0.498 nan 8.290 nan 0.000 0.411 49 G N 0.575 109.358 108.800 -0.028 0.000 2.433 49 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 49 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 49 G C 1.507 176.381 174.900 -0.043 0.000 1.186 49 G CA 0.548 45.633 45.100 -0.025 0.000 0.779 49 G HN 0.316 nan 8.290 nan 0.000 0.543 50 L N -0.162 121.007 121.223 -0.090 0.000 2.042 50 L HA -0.089 4.251 4.340 0.000 0.000 0.210 50 L C 3.065 179.899 176.870 -0.060 0.000 1.076 50 L CA 1.255 56.017 54.840 -0.131 0.000 0.749 50 L CB -0.218 41.698 42.059 -0.238 0.000 0.893 50 L HN 0.277 nan 8.230 nan 0.000 0.432 51 M N -1.122 118.458 119.600 -0.033 0.000 2.476 51 M HA -0.111 4.369 4.480 0.000 0.000 0.262 51 M C 2.207 178.506 176.300 -0.002 0.000 1.079 51 M CA 1.358 56.654 55.300 -0.006 0.000 1.104 51 M CB -0.220 32.381 32.600 0.002 0.000 1.409 51 M HN 0.322 nan 8.290 nan 0.000 0.467 52 S N 0.097 115.793 115.700 -0.007 0.000 2.522 52 S HA 0.045 4.516 4.470 0.000 0.000 0.227 52 S C 0.537 175.138 174.600 0.002 0.000 0.986 52 S CA -0.180 58.020 58.200 -0.001 0.000 0.929 52 S CB -0.321 62.879 63.200 -0.000 0.000 0.769 52 S HN 0.364 nan 8.310 nan 0.000 0.529 53 L N 2.805 124.029 121.223 0.002 0.000 2.290 53 L HA 0.629 4.969 4.340 0.000 0.000 0.284 53 L C 0.178 177.055 176.870 0.011 0.000 1.078 53 L CA -0.488 54.357 54.840 0.008 0.000 0.815 53 L CB 0.527 42.592 42.059 0.010 0.000 1.162 53 L HN 0.222 nan 8.230 nan 0.000 0.435 54 A N 6.258 129.084 122.820 0.011 0.000 2.438 54 A HA 0.543 4.863 4.320 0.000 0.000 0.280 54 A C -0.358 177.235 177.584 0.016 0.000 1.160 54 A CA 0.257 52.301 52.037 0.012 0.000 0.821 54 A CB -0.586 18.419 19.000 0.009 0.000 1.101 54 A HN 1.071 nan 8.150 nan 0.000 0.515 55 V N 0.119 120.045 119.914 0.019 0.000 3.114 55 V HA 0.918 5.038 4.120 0.000 0.000 0.308 55 V C -0.259 175.847 176.094 0.020 0.000 1.168 55 V CA -0.575 61.738 62.300 0.022 0.000 1.015 55 V CB 1.833 33.676 31.823 0.033 0.000 1.050 55 V HN 0.681 nan 8.190 nan 0.000 0.433 56 S N 0.437 116.147 115.700 0.018 0.000 2.568 56 S HA 0.658 5.128 4.470 0.000 0.000 0.293 56 S C -0.199 174.408 174.600 0.012 0.000 1.089 56 S CA -0.577 57.631 58.200 0.013 0.000 0.945 56 S CB 1.922 65.128 63.200 0.009 0.000 1.077 56 S HN 1.006 nan 8.310 nan 0.000 0.485 57 T N 2.056 116.615 114.554 0.008 0.000 2.867 57 T HA 0.430 4.780 4.350 0.000 0.000 0.297 57 T C 1.342 176.042 174.700 -0.000 0.000 0.989 57 T CA 1.174 63.275 62.100 0.001 0.000 1.159 57 T CB 0.194 69.060 68.868 -0.003 0.000 0.928 57 T HN 1.158 nan 8.240 nan 0.000 0.538 58 G N 3.122 111.921 108.800 -0.002 0.000 2.194 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 58 G C 0.359 175.260 174.900 0.002 0.000 0.987 58 G CA -0.057 45.042 45.100 -0.003 0.000 0.635 58 G HN 0.807 nan 8.290 nan 0.000 0.520 59 T N 2.166 116.725 114.554 0.007 0.000 2.913 59 T HA 0.483 4.833 4.350 0.000 0.000 0.297 59 T C -0.002 174.707 174.700 0.015 0.000 1.029 59 T CA -0.044 62.063 62.100 0.011 0.000 1.104 59 T CB 1.499 70.377 68.868 0.016 0.000 0.964 59 T HN 0.196 nan 8.240 nan 0.000 0.532 60 E N 2.228 122.436 120.200 0.014 0.000 2.227 60 E HA 0.461 4.811 4.350 0.000 0.000 0.282 60 E C -0.077 176.538 176.600 0.024 0.000 1.015 60 E CA -0.363 56.047 56.400 0.017 0.000 0.823 60 E CB 1.521 31.229 29.700 0.012 0.000 1.081 60 E HN 0.493 nan 8.360 nan 0.000 0.396 61 V N -0.034 119.900 119.914 0.034 0.000 3.141 61 V HA 0.670 4.790 4.120 0.000 0.000 0.312 61 V C -0.119 176.003 176.094 0.048 0.000 1.157 61 V CA -0.862 61.464 62.300 0.044 0.000 1.041 61 V CB 2.100 33.960 31.823 0.062 0.000 1.071 61 V HN 0.471 nan 8.190 nan 0.000 0.441 62 T N 3.256 117.841 114.554 0.052 0.000 2.771 62 T HA 0.549 4.899 4.350 0.000 0.000 0.281 62 T C -0.474 174.274 174.700 0.081 0.000 0.982 62 T CA -0.176 61.956 62.100 0.053 0.000 0.978 62 T CB 0.999 69.891 68.868 0.039 0.000 0.930 62 T HN 0.728 nan 8.240 nan 0.000 0.447 63 L N 5.067 126.340 121.223 0.084 0.000 2.275 63 L HA 0.601 4.941 4.340 0.000 0.000 0.288 63 L C -0.900 176.027 176.870 0.095 0.000 1.046 63 L CA -0.672 54.235 54.840 0.112 0.000 0.805 63 L CB 0.592 42.713 42.059 0.103 0.000 1.193 63 L HN 0.612 nan 8.230 nan 0.000 0.426 64 I N 4.144 124.792 120.570 0.130 0.000 2.509 64 I HA 0.625 4.795 4.170 0.000 0.000 0.293 64 I C -0.373 175.821 176.117 0.128 0.000 1.020 64 I CA -0.497 60.883 61.300 0.132 0.000 1.088 64 I CB 2.080 40.189 38.000 0.181 0.000 1.267 64 I HN 0.613 nan 8.210 nan 0.000 0.430 65 A N 5.418 128.285 122.820 0.077 0.000 2.422 65 A HA 0.735 5.055 4.320 0.000 0.000 0.302 65 A C -1.165 176.447 177.584 0.046 0.000 1.041 65 A CA -0.500 51.556 52.037 0.032 0.000 0.708 65 A CB 2.034 21.005 19.000 -0.048 0.000 1.257 65 A HN 0.703 nan 8.150 nan 0.000 0.414 66 Q N 1.509 121.341 119.800 0.054 0.000 2.263 66 Q HA 0.580 4.920 4.340 0.000 0.000 0.266 66 Q C -0.398 175.627 176.000 0.042 0.000 1.002 66 Q CA 0.059 55.897 55.803 0.058 0.000 0.790 66 Q CB 1.913 30.710 28.738 0.098 0.000 1.272 66 Q HN 2.027 nan 8.270 nan 0.000 0.435 67 G N 2.226 111.044 108.800 0.031 0.000 2.356 67 G HA2 -0.063 3.897 3.960 0.000 0.000 0.300 67 G HA3 -0.063 3.897 3.960 0.000 0.000 0.300 67 G C -0.234 174.684 174.900 0.030 0.000 1.331 67 G CA -0.016 45.104 45.100 0.033 0.000 0.905 67 G HN 0.600 nan 8.290 nan 0.000 0.587 68 E N -0.215 120.007 120.200 0.037 0.000 2.097 68 E HA -0.163 4.187 4.350 0.000 0.000 0.196 68 E C 1.454 178.080 176.600 0.044 0.000 1.000 68 E CA 2.699 59.122 56.400 0.037 0.000 0.804 68 E CB -0.048 29.675 29.700 0.039 0.000 0.740 68 E HN 0.529 nan 8.360 nan 0.000 0.454 69 D N -0.316 120.122 120.400 0.064 0.000 2.525 69 D HA -0.028 4.612 4.640 0.000 0.000 0.229 69 D C 0.858 177.156 176.300 -0.004 0.000 1.202 69 D CA 0.329 54.377 54.000 0.080 0.000 0.828 69 D CB -0.454 40.471 40.800 0.209 0.000 1.008 69 D HN 0.603 nan 8.370 nan 0.000 0.493 70 E N 0.368 120.553 120.200 -0.025 0.000 2.130 70 E HA -0.317 4.033 4.350 0.000 0.000 0.196 70 E C 1.344 177.877 176.600 -0.112 0.000 0.998 70 E CA 0.874 57.230 56.400 -0.075 0.000 0.806 70 E CB -0.274 29.410 29.700 -0.028 0.000 0.738 70 E HN 0.125 nan 8.360 nan 0.000 0.459 71 Q N 0.608 120.368 119.800 -0.067 0.000 2.050 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 71 Q C 2.089 178.028 176.000 -0.101 0.000 0.980 71 Q CA 1.884 57.648 55.803 -0.064 0.000 0.840 71 Q CB -0.259 28.463 28.738 -0.026 0.000 0.898 71 Q HN 0.338 nan 8.270 nan 0.000 0.424 72 E N 0.592 120.736 120.200 -0.094 0.000 2.106 72 E HA -0.062 4.288 4.350 0.000 0.000 0.192 72 E C 1.746 178.112 176.600 -0.390 0.000 0.984 72 E CA 1.184 57.531 56.400 -0.088 0.000 0.806 72 E CB -0.223 29.538 29.700 0.102 0.000 0.750 72 E HN 0.286 nan 8.360 nan 0.000 0.458 73 A N 0.428 122.764 122.820 -0.808 0.000 1.877 73 A HA -0.143 4.177 4.320 0.000 0.000 0.216 73 A C 2.193 179.410 177.584 -0.612 0.000 1.186 73 A CA 1.515 52.664 52.037 -1.480 0.000 0.620 73 A CB -0.828 17.498 19.000 -1.123 0.000 0.822 73 A HN 0.375 nan 8.150 nan 0.000 0.443 74 L N 0.028 121.054 121.223 -0.329 0.000 2.017 74 L HA -0.165 4.175 4.340 0.000 0.000 0.208 74 L C 2.277 179.074 176.870 -0.122 0.000 1.073 74 L CA 2.498 57.242 54.840 -0.161 0.000 0.745 74 L CB -0.637 41.365 42.059 -0.095 0.000 0.894 74 L HN 0.533 nan 8.230 nan 0.000 0.432 75 E N -0.862 119.268 120.200 -0.116 0.000 2.051 75 E HA -0.261 4.089 4.350 0.000 0.000 0.192 75 E C 2.149 178.721 176.600 -0.047 0.000 0.991 75 E CA 1.341 57.704 56.400 -0.062 0.000 0.799 75 E CB -0.062 29.614 29.700 -0.039 0.000 0.748 75 E HN 0.202 nan 8.360 nan 0.000 0.449 76 K N 0.625 120.991 120.400 -0.057 0.000 2.025 76 K HA -0.034 4.286 4.320 0.000 0.000 0.207 76 K C 1.937 178.530 176.600 -0.011 0.000 1.049 76 K CA 0.933 57.228 56.287 0.014 0.000 0.933 76 K CB -0.198 32.391 32.500 0.148 0.000 0.714 76 K HN 0.077 nan 8.250 nan 0.000 0.438 77 L N -0.417 120.760 121.223 -0.076 0.000 2.156 77 L HA -0.050 4.290 4.340 0.000 0.000 0.208 77 L C 2.275 179.084 176.870 -0.101 0.000 1.095 77 L CA 1.029 55.796 54.840 -0.122 0.000 0.770 77 L CB -0.534 41.473 42.059 -0.086 0.000 0.914 77 L HN 0.128 nan 8.230 nan 0.000 0.439 78 A N 0.410 123.196 122.820 -0.056 0.000 1.898 78 A HA -0.134 4.186 4.320 0.000 0.000 0.216 78 A C 2.571 180.128 177.584 -0.044 0.000 1.181 78 A CA 1.647 53.662 52.037 -0.037 0.000 0.620 78 A CB -0.602 18.383 19.000 -0.024 0.000 0.819 78 A HN 0.371 nan 8.150 nan 0.000 0.442 79 A N -1.412 121.391 122.820 -0.028 0.000 1.902 79 A HA -0.110 4.210 4.320 0.000 0.000 0.217 79 A C 2.148 179.712 177.584 -0.034 0.000 1.181 79 A CA 1.722 53.746 52.037 -0.021 0.000 0.623 79 A CB -0.819 18.184 19.000 0.004 0.000 0.818 79 A HN 0.732 nan 8.150 nan 0.000 0.443 80 Y N 0.755 120.963 120.300 -0.153 0.000 2.114 80 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 80 Y C 2.362 178.140 175.900 -0.202 0.000 1.143 80 Y CA 1.998 59.980 58.100 -0.197 0.000 1.135 80 Y CB -0.541 37.728 38.460 -0.318 0.000 0.980 80 Y HN 0.050 nan 8.280 nan 0.000 0.499 81 V N 0.783 120.495 119.914 -0.338 0.000 2.392 81 V HA -0.330 3.790 4.120 0.000 0.000 0.249 81 V C 1.788 177.749 176.094 -0.221 0.000 1.059 81 V CA 2.393 64.517 62.300 -0.293 0.000 1.051 81 V CB -0.682 31.096 31.823 -0.074 0.000 0.658 81 V HN 0.509 nan 8.190 nan 0.000 0.455 82 Q N -0.735 118.968 119.800 -0.162 0.000 2.320 82 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 82 Q C -0.070 175.855 176.000 -0.126 0.000 0.910 82 Q CA -0.118 55.618 55.803 -0.111 0.000 0.946 82 Q CB 0.180 28.880 28.738 -0.064 0.000 1.062 82 Q HN 0.660 nan 8.270 nan 0.000 0.503 83 E N 1.229 121.311 120.200 -0.197 0.000 2.252 83 E HA -0.211 4.139 4.350 0.000 0.000 0.218 83 E C -1.005 175.543 176.600 -0.088 0.000 1.253 83 E CA 0.498 56.797 56.400 -0.168 0.000 0.705 83 E CB -1.213 28.399 29.700 -0.147 0.000 1.172 83 E HN 0.476 nan 8.360 nan 0.000 0.369 84 E N 0.121 120.281 120.200 -0.066 0.000 2.204 84 E HA 0.581 4.931 4.350 0.000 0.000 0.276 84 E C -0.344 176.247 176.600 -0.016 0.000 0.974 84 E CA -0.549 55.830 56.400 -0.035 0.000 0.815 84 E CB 2.706 32.390 29.700 -0.028 0.000 1.119 84 E HN 0.051 nan 8.360 nan 0.000 0.393 85 V N 4.027 123.935 119.914 -0.009 0.000 3.145 85 V HA 0.628 4.748 4.120 0.000 0.000 0.311 85 V C -0.715 175.381 176.094 0.003 0.000 1.238 85 V CA -0.638 61.663 62.300 0.002 0.000 1.066 85 V CB 1.663 33.488 31.823 0.002 0.000 1.144 85 V HN 0.830 nan 8.190 nan 0.000 0.465 86 L N 0.000 121.227 121.223 0.006 0.000 2.949 86 L HA 0.000 4.340 4.340 0.000 0.000 0.249 86 L CA 0.000 54.843 54.840 0.005 0.000 0.813 86 L CB 0.000 42.060 42.059 0.002 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502