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 1k73_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.727 176.600 0.212 0.000 1.382 7 E CA 0.000 56.542 56.400 0.236 0.000 0.976 7 E CB 0.000 29.792 29.700 0.153 0.000 0.812 8 R N 0.528 121.170 120.500 0.238 0.000 2.829 8 R HA 0.459 4.799 4.340 0.000 0.000 0.283 8 R C -2.031 174.378 176.300 0.183 0.000 1.013 8 R CA -0.871 55.336 56.100 0.178 0.000 0.848 8 R CB 0.661 31.048 30.300 0.145 0.000 1.291 8 R HN 0.187 nan 8.270 nan 0.000 0.496 9 V N 1.812 121.797 119.914 0.119 0.000 2.398 9 V HA 0.567 4.687 4.120 0.000 0.000 0.286 9 V C -0.504 175.646 176.094 0.093 0.000 1.026 9 V CA -0.503 61.854 62.300 0.095 0.000 0.868 9 V CB 1.535 33.391 31.823 0.056 0.000 0.982 9 V HN 0.505 nan 8.190 nan 0.000 0.443 10 V N 3.419 123.395 119.914 0.104 0.000 2.823 10 V HA 0.479 4.599 4.120 0.000 0.000 0.312 10 V C 0.009 176.115 176.094 0.020 0.000 1.072 10 V CA -0.584 61.766 62.300 0.083 0.000 0.937 10 V CB 2.644 34.577 31.823 0.183 0.000 1.013 10 V HN 0.846 nan 8.190 nan 0.000 0.430 11 T N 5.782 120.325 114.554 -0.019 0.000 2.753 11 T HA 0.493 4.843 4.350 0.000 0.000 0.297 11 T C -0.211 174.390 174.700 -0.164 0.000 0.981 11 T CA -0.201 61.860 62.100 -0.064 0.000 0.956 11 T CB 0.096 68.940 68.868 -0.040 0.000 0.936 11 T HN 0.317 nan 8.240 nan 0.000 0.463 12 I N 6.670 127.095 120.570 -0.243 0.000 2.325 12 I HA 0.309 4.479 4.170 0.000 0.000 0.291 12 I C -2.098 173.885 176.117 -0.224 0.000 1.019 12 I CA -3.729 57.310 61.300 -0.436 0.000 1.302 12 I CB 0.437 38.191 38.000 -0.409 0.000 1.401 12 I HN 0.291 nan 8.210 nan 0.000 0.485 13 P HA 0.305 nan 4.420 nan 0.000 0.285 13 P C -0.213 177.052 177.300 -0.059 0.000 1.259 13 P CA -0.339 62.718 63.100 -0.073 0.000 0.794 13 P CB 1.702 33.388 31.700 -0.022 0.000 0.940 14 L N 3.402 124.596 121.223 -0.048 0.000 3.110 14 L HA 0.287 4.627 4.340 0.000 0.000 0.266 14 L C 2.234 179.085 176.870 -0.031 0.000 1.257 14 L CA -0.312 54.503 54.840 -0.041 0.000 1.038 14 L CB -0.269 41.757 42.059 -0.054 0.000 1.395 14 L HN 0.343 nan 8.230 nan 0.000 0.566 15 R N -1.164 119.324 120.500 -0.020 0.000 2.115 15 R HA -0.111 4.229 4.340 0.000 0.000 0.230 15 R C 0.689 176.981 176.300 -0.012 0.000 1.111 15 R CA 1.360 57.451 56.100 -0.015 0.000 0.976 15 R CB -0.294 30.002 30.300 -0.007 0.000 0.870 15 R HN 0.155 nan 8.270 nan 0.000 0.445 16 D N 1.270 121.667 120.400 -0.005 0.000 2.371 16 D HA 0.000 4.640 4.640 0.000 0.000 0.221 16 D C 1.506 177.796 176.300 -0.015 0.000 0.986 16 D CA 1.124 55.122 54.000 -0.004 0.000 0.899 16 D CB 0.216 41.022 40.800 0.010 0.000 0.902 16 D HN 0.483 nan 8.370 nan 0.000 0.530 17 A N 0.393 123.196 122.820 -0.028 0.000 2.167 17 A HA -0.061 4.259 4.320 0.000 0.000 0.214 17 A C 1.985 179.541 177.584 -0.047 0.000 1.151 17 A CA 0.338 52.348 52.037 -0.045 0.000 0.735 17 A CB -0.181 18.780 19.000 -0.065 0.000 0.802 17 A HN 0.092 nan 8.150 nan 0.000 0.467 18 R N -0.492 119.987 120.500 -0.035 0.000 2.276 18 R HA 0.108 4.448 4.340 0.000 0.000 0.203 18 R C 2.030 178.317 176.300 -0.022 0.000 1.017 18 R CA 0.729 56.811 56.100 -0.030 0.000 1.010 18 R CB -0.201 30.086 30.300 -0.022 0.000 0.900 18 R HN 0.456 nan 8.270 nan 0.000 0.469 19 A N 1.072 123.881 122.820 -0.019 0.000 2.067 19 A HA -0.080 4.240 4.320 0.000 0.000 0.217 19 A C 0.889 178.463 177.584 -0.016 0.000 1.156 19 A CA 0.404 52.433 52.037 -0.013 0.000 0.683 19 A CB 0.008 19.003 19.000 -0.009 0.000 0.808 19 A HN 0.176 nan 8.150 nan 0.000 0.455 20 E N 0.950 121.133 120.200 -0.028 0.000 2.319 20 E HA 0.355 4.705 4.350 0.000 0.000 0.268 20 E C -2.516 174.061 176.600 -0.040 0.000 1.050 20 E CA -2.594 53.782 56.400 -0.040 0.000 0.878 20 E CB 0.629 30.291 29.700 -0.063 0.000 1.066 20 E HN 0.124 nan 8.360 nan 0.000 0.406 21 P HA -0.043 nan 4.420 nan 0.000 0.265 21 P C -0.137 177.147 177.300 -0.026 0.000 1.193 21 P CA 0.028 63.136 63.100 0.013 0.000 0.765 21 P CB 0.628 32.378 31.700 0.083 0.000 0.823 22 N N 2.203 120.927 118.700 0.040 0.000 2.091 22 N HA -0.202 4.538 4.740 0.000 0.000 0.193 22 N C 1.591 177.107 175.510 0.011 0.000 1.021 22 N CA 1.470 54.529 53.050 0.016 0.000 0.862 22 N CB -0.871 37.636 38.487 0.033 0.000 1.018 22 N HN 0.673 nan 8.380 nan 0.000 0.429 23 H N 0.014 119.058 119.070 -0.042 0.000 2.567 23 H HA 0.130 4.686 4.556 0.000 0.000 0.276 23 H C -0.010 175.282 175.328 -0.061 0.000 1.016 23 H CA 0.626 56.648 56.048 -0.043 0.000 1.186 23 H CB -0.136 29.615 29.762 -0.018 0.000 1.351 23 H HN 0.187 nan 8.280 nan 0.000 0.605 24 K N 0.591 120.741 120.400 -0.418 0.000 2.706 24 K HA 0.256 4.576 4.320 0.000 0.000 0.203 24 K C 1.371 177.804 176.600 -0.279 0.000 1.102 24 K CA -0.329 55.728 56.287 -0.384 0.000 1.058 24 K CB 0.999 33.225 32.500 -0.457 0.000 0.779 24 K HN 0.033 nan 8.250 nan 0.000 0.483 25 R N 1.050 121.396 120.500 -0.256 0.000 2.082 25 R HA -0.138 4.202 4.340 0.000 0.000 0.234 25 R C 2.281 178.400 176.300 -0.302 0.000 1.136 25 R CA 1.813 57.776 56.100 -0.229 0.000 0.935 25 R CB -0.484 29.699 30.300 -0.196 0.000 0.842 25 R HN 0.246 nan 8.270 nan 0.000 0.430 26 A N 2.080 124.594 122.820 -0.510 0.000 1.894 26 A HA -0.319 4.001 4.320 0.000 0.000 0.220 26 A C 1.655 178.981 177.584 -0.430 0.000 1.237 26 A CA 2.500 54.059 52.037 -0.796 0.000 0.660 26 A CB -0.916 16.938 19.000 -1.910 0.000 0.835 26 A HN 0.340 nan 8.150 nan 0.000 0.461 27 D N -0.729 119.512 120.400 -0.265 0.000 2.106 27 D HA -0.164 4.476 4.640 0.000 0.000 0.191 27 D C 1.905 178.192 176.300 -0.021 0.000 0.997 27 D CA 1.808 55.816 54.000 0.014 0.000 0.834 27 D CB -0.283 40.540 40.800 0.038 0.000 0.956 27 D HN 0.428 nan 8.370 nan 0.000 0.448 28 K N 0.803 121.157 120.400 -0.078 0.000 2.057 28 K HA 0.002 4.322 4.320 0.000 0.000 0.207 28 K C 1.836 178.410 176.600 -0.043 0.000 1.049 28 K CA 1.380 57.635 56.287 -0.053 0.000 0.931 28 K CB -0.654 31.805 32.500 -0.068 0.000 0.714 28 K HN 0.089 nan 8.250 nan 0.000 0.440 29 A N 0.235 123.008 122.820 -0.078 0.000 1.883 29 A HA -0.190 4.130 4.320 0.000 0.000 0.217 29 A C 2.182 179.756 177.584 -0.017 0.000 1.186 29 A CA 2.097 54.096 52.037 -0.063 0.000 0.624 29 A CB -0.601 18.333 19.000 -0.109 0.000 0.822 29 A HN 0.388 nan 8.150 nan 0.000 0.444 30 M N -0.290 119.316 119.600 0.009 0.000 2.267 30 M HA -0.044 4.436 4.480 0.000 0.000 0.263 30 M C 1.706 178.036 176.300 0.051 0.000 1.063 30 M CA 1.268 56.607 55.300 0.065 0.000 1.090 30 M CB -0.580 32.111 32.600 0.152 0.000 1.392 30 M HN 0.471 nan 8.290 nan 0.000 0.422 31 I N -1.554 119.038 120.570 0.036 0.000 2.333 31 I HA -0.256 3.914 4.170 0.000 0.000 0.246 31 I C 1.957 178.097 176.117 0.039 0.000 1.106 31 I CA 0.749 62.070 61.300 0.034 0.000 1.411 31 I CB -0.359 37.655 38.000 0.024 0.000 1.082 31 I HN 0.217 nan 8.210 nan 0.000 0.420 32 L N 0.628 121.871 121.223 0.032 0.000 2.042 32 L HA -0.241 4.099 4.340 0.000 0.000 0.210 32 L C 2.541 179.459 176.870 0.079 0.000 1.076 32 L CA 1.593 56.463 54.840 0.050 0.000 0.749 32 L CB -0.484 41.590 42.059 0.025 0.000 0.893 32 L HN 0.233 nan 8.230 nan 0.000 0.432 33 I N -0.483 120.117 120.570 0.049 0.000 2.286 33 I HA -0.314 3.856 4.170 0.000 0.000 0.248 33 I C 2.853 179.026 176.117 0.092 0.000 1.115 33 I CA 1.268 62.600 61.300 0.053 0.000 1.392 33 I CB -0.348 37.666 38.000 0.023 0.000 1.065 33 I HN 0.278 nan 8.210 nan 0.000 0.418 34 R N 1.262 121.803 120.500 0.068 0.000 2.090 34 R HA -0.143 4.197 4.340 0.000 0.000 0.228 34 R C 1.995 178.341 176.300 0.077 0.000 1.110 34 R CA 1.346 57.479 56.100 0.056 0.000 0.973 34 R CB -0.043 30.277 30.300 0.034 0.000 0.869 34 R HN 0.405 nan 8.270 nan 0.000 0.440 35 E N -0.609 119.645 120.200 0.089 0.000 2.152 35 E HA -0.211 4.139 4.350 0.000 0.000 0.192 35 E C 1.884 178.560 176.600 0.127 0.000 0.983 35 E CA 0.773 57.223 56.400 0.083 0.000 0.818 35 E CB -0.242 29.499 29.700 0.069 0.000 0.758 35 E HN 0.482 nan 8.360 nan 0.000 0.467 36 H N 1.416 120.547 119.070 0.101 0.000 2.299 36 H HA -0.060 4.496 4.556 0.000 0.000 0.302 36 H C 2.216 177.716 175.328 0.286 0.000 1.078 36 H CA 1.268 57.439 56.048 0.206 0.000 1.323 36 H CB -0.005 29.867 29.762 0.184 0.000 1.381 36 H HN 0.109 nan 8.280 nan 0.000 0.498 37 L N 0.319 121.754 121.223 0.352 0.000 2.046 37 L HA -0.160 4.180 4.340 0.000 0.000 0.208 37 L C 3.141 180.161 176.870 0.250 0.000 1.077 37 L CA 1.026 56.051 54.840 0.308 0.000 0.747 37 L CB -0.615 41.475 42.059 0.051 0.000 0.896 37 L HN 0.263 nan 8.230 nan 0.000 0.432 38 A N 0.282 123.176 122.820 0.123 0.000 1.908 38 A HA -0.268 4.052 4.320 0.000 0.000 0.218 38 A C 2.439 180.051 177.584 0.048 0.000 1.181 38 A CA 2.196 54.275 52.037 0.069 0.000 0.627 38 A CB -0.447 18.571 19.000 0.030 0.000 0.818 38 A HN 0.402 nan 8.150 nan 0.000 0.445 39 K N -1.418 118.969 120.400 -0.021 0.000 2.007 39 K HA -0.158 4.162 4.320 0.000 0.000 0.206 39 K C 1.856 178.319 176.600 -0.228 0.000 1.047 39 K CA 1.275 57.457 56.287 -0.174 0.000 0.937 39 K CB -0.385 31.911 32.500 -0.340 0.000 0.718 39 K HN 0.597 nan 8.250 nan 0.000 0.438 40 H N -1.139 117.893 119.070 -0.063 0.000 2.521 40 H HA -0.061 4.495 4.556 0.000 0.000 0.286 40 H C 0.591 175.782 175.328 -0.228 0.000 1.034 40 H CA 0.945 56.907 56.048 -0.143 0.000 1.278 40 H CB 0.168 29.810 29.762 -0.199 0.000 1.386 40 H HN 0.211 nan 8.280 nan 0.000 0.567 41 F N 0.142 120.111 119.950 0.032 0.000 2.668 41 F HA 0.180 4.707 4.527 0.000 0.000 0.301 41 F C 0.712 176.504 175.800 -0.014 0.000 1.106 41 F CA -0.304 57.707 58.000 0.018 0.000 1.289 41 F CB 0.408 39.420 39.000 0.020 0.000 1.006 41 F HN -0.278 nan 8.300 nan 0.000 0.535 42 S N 1.069 116.813 115.700 0.074 0.000 3.255 42 S HA -0.103 4.367 4.470 0.000 0.000 0.358 42 S C -0.224 174.402 174.600 0.044 0.000 0.915 42 S CA 0.206 58.422 58.200 0.026 0.000 1.335 42 S CB -1.228 61.972 63.200 0.000 0.000 0.938 42 S HN 0.142 nan 8.310 nan 0.000 0.550 43 V N 0.992 120.931 119.914 0.042 0.000 3.188 43 V HA 0.400 4.520 4.120 0.000 0.000 0.305 43 V C -0.328 175.768 176.094 0.003 0.000 1.232 43 V CA -1.210 61.102 62.300 0.019 0.000 1.043 43 V CB 2.330 34.164 31.823 0.017 0.000 1.068 43 V HN 0.406 nan 8.190 nan 0.000 0.439 44 D N 0.857 121.251 120.400 -0.010 0.000 2.345 44 D HA 0.269 4.909 4.640 0.000 0.000 0.247 44 D C 1.162 177.454 176.300 -0.013 0.000 1.108 44 D CA -0.065 53.928 54.000 -0.012 0.000 0.894 44 D CB 1.099 41.891 40.800 -0.014 0.000 1.203 44 D HN 0.614 nan 8.370 nan 0.000 0.430 45 E N 1.139 121.334 120.200 -0.007 0.000 2.267 45 E HA -0.181 4.169 4.350 0.000 0.000 0.197 45 E C 0.584 177.177 176.600 -0.012 0.000 0.998 45 E CA 0.746 57.143 56.400 -0.004 0.000 0.830 45 E CB 0.123 29.824 29.700 0.003 0.000 0.751 45 E HN 0.489 nan 8.360 nan 0.000 0.491 46 D N 0.875 121.266 120.400 -0.015 0.000 2.224 46 D HA -0.077 4.563 4.640 0.000 0.000 0.205 46 D C 1.696 177.978 176.300 -0.030 0.000 0.965 46 D CA 0.992 54.981 54.000 -0.018 0.000 0.852 46 D CB 0.092 40.882 40.800 -0.016 0.000 0.947 46 D HN 0.179 nan 8.370 nan 0.000 0.494 47 A N 0.682 123.478 122.820 -0.039 0.000 2.218 47 A HA 0.132 4.452 4.320 0.000 0.000 0.209 47 A C 1.005 178.538 177.584 -0.086 0.000 1.168 47 A CA -0.040 51.959 52.037 -0.064 0.000 0.804 47 A CB 0.282 19.240 19.000 -0.071 0.000 0.834 47 A HN -0.005 nan 8.150 nan 0.000 0.482 48 V N 1.374 121.247 119.914 -0.068 0.000 2.408 48 V HA 0.281 4.401 4.120 0.000 0.000 0.267 48 V C 0.410 176.463 176.094 -0.069 0.000 1.047 48 V CA -0.361 61.889 62.300 -0.084 0.000 0.937 48 V CB 0.642 32.430 31.823 -0.058 0.000 0.999 48 V HN 0.577 nan 8.190 nan 0.000 0.472 49 R N 6.000 126.449 120.500 -0.085 0.000 2.295 49 R HA 0.629 4.969 4.340 0.000 0.000 0.324 49 R C -1.349 174.921 176.300 -0.050 0.000 0.968 49 R CA -0.560 55.506 56.100 -0.057 0.000 0.837 49 R CB 0.895 31.163 30.300 -0.052 0.000 1.133 49 R HN 0.703 nan 8.270 nan 0.000 0.450 50 L N 3.823 125.029 121.223 -0.029 0.000 2.272 50 L HA 0.324 4.664 4.340 0.000 0.000 0.289 50 L C -0.200 176.664 176.870 -0.011 0.000 1.032 50 L CA -1.021 53.808 54.840 -0.019 0.000 0.810 50 L CB 1.564 43.622 42.059 -0.002 0.000 1.205 50 L HN 0.742 nan 8.230 nan 0.000 0.422 51 D N 4.725 125.119 120.400 -0.010 0.000 2.389 51 D HA 0.108 4.748 4.640 0.000 0.000 0.247 51 D C -1.597 174.703 176.300 -0.000 0.000 1.128 51 D CA -1.213 52.784 54.000 -0.004 0.000 0.884 51 D CB 1.415 42.214 40.800 -0.001 0.000 1.194 51 D HN 0.226 nan 8.370 nan 0.000 0.441 52 P HA -0.261 nan 4.420 nan 0.000 0.218 52 P C 1.176 178.479 177.300 0.004 0.000 1.147 52 P CA 1.624 64.718 63.100 -0.010 0.000 0.827 52 P CB -0.037 31.651 31.700 -0.021 0.000 0.778 53 S N -0.887 114.818 115.700 0.008 0.000 2.365 53 S HA -0.222 4.248 4.470 0.000 0.000 0.225 53 S C 1.924 176.542 174.600 0.029 0.000 1.039 53 S CA 1.442 59.652 58.200 0.016 0.000 1.033 53 S CB -1.702 61.505 63.200 0.012 0.000 0.887 53 S HN 0.103 nan 8.310 nan 0.000 0.447 54 I N 2.592 123.179 120.570 0.028 0.000 2.208 54 I HA -0.209 3.961 4.170 0.000 0.000 0.245 54 I C 2.842 179.007 176.117 0.079 0.000 1.097 54 I CA 1.715 63.039 61.300 0.040 0.000 1.363 54 I CB -0.656 37.361 38.000 0.028 0.000 1.051 54 I HN 0.383 nan 8.210 nan 0.000 0.413 55 N N 1.168 119.918 118.700 0.084 0.000 2.058 55 N HA -0.227 4.513 4.740 0.000 0.000 0.191 55 N C 1.736 177.372 175.510 0.209 0.000 1.037 55 N CA 1.732 54.873 53.050 0.151 0.000 0.848 55 N CB -0.086 38.425 38.487 0.039 0.000 1.021 55 N HN 0.302 nan 8.380 nan 0.000 0.422 56 E N -0.461 119.800 120.200 0.101 0.000 2.153 56 E HA -0.133 4.217 4.350 0.000 0.000 0.194 56 E C 1.861 178.541 176.600 0.132 0.000 0.988 56 E CA 0.922 57.386 56.400 0.107 0.000 0.811 56 E CB -0.176 29.551 29.700 0.045 0.000 0.746 56 E HN 0.523 nan 8.360 nan 0.000 0.466 57 A N 1.497 124.378 122.820 0.102 0.000 1.873 57 A HA -0.065 4.255 4.320 0.000 0.000 0.215 57 A C 2.393 180.025 177.584 0.079 0.000 1.186 57 A CA 1.555 53.636 52.037 0.073 0.000 0.616 57 A CB -0.553 18.474 19.000 0.046 0.000 0.823 57 A HN 0.289 nan 8.150 nan 0.000 0.442 58 A N -2.045 120.840 122.820 0.108 0.000 2.015 58 A HA -0.062 4.258 4.320 0.000 0.000 0.219 58 A C 1.624 179.197 177.584 -0.019 0.000 1.163 58 A CA 1.149 53.206 52.037 0.034 0.000 0.646 58 A CB -0.660 18.359 19.000 0.033 0.000 0.806 58 A HN 0.720 nan 8.150 nan 0.000 0.448 59 W N -0.782 120.513 121.300 -0.010 0.000 3.316 59 W HA 0.484 5.144 4.660 0.000 0.000 0.327 59 W C 2.122 178.638 176.519 -0.005 0.000 1.232 59 W CA -0.199 57.141 57.345 -0.007 0.000 1.805 59 W CB -0.184 29.272 29.460 -0.006 0.000 1.090 59 W HN 0.366 nan 8.180 nan 0.000 0.654 60 A N 1.127 124.042 122.820 0.158 0.000 1.903 60 A HA -0.229 4.091 4.320 0.000 0.000 0.219 60 A C 1.873 179.499 177.584 0.071 0.000 1.191 60 A CA 1.538 53.633 52.037 0.098 0.000 0.638 60 A CB -0.425 18.610 19.000 0.058 0.000 0.823 60 A HN 0.342 nan 8.150 nan 0.000 0.451 61 R N -0.958 119.566 120.500 0.040 0.000 2.586 61 R HA 0.407 4.747 4.340 0.000 0.000 0.306 61 R C 0.575 176.887 176.300 0.021 0.000 1.079 61 R CA 0.354 56.468 56.100 0.024 0.000 1.083 61 R CB -0.140 30.160 30.300 -0.000 0.000 1.306 61 R HN 0.748 nan 8.270 nan 0.000 0.567 62 G N 0.934 109.770 108.800 0.061 0.000 2.655 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.680 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.680 62 G C -0.099 174.760 174.900 -0.068 0.000 1.302 62 G CA -0.410 44.729 45.100 0.065 0.000 0.872 62 G HN 0.315 nan 8.290 nan 0.000 0.540 63 R N -0.096 120.349 120.500 -0.091 0.000 2.189 63 R HA 0.231 4.571 4.340 0.000 0.000 0.218 63 R C 2.635 178.756 176.300 -0.299 0.000 1.074 63 R CA 2.196 58.069 56.100 -0.378 0.000 0.991 63 R CB -0.327 29.872 30.300 -0.167 0.000 0.883 63 R HN 0.966 nan 8.270 nan 0.000 0.457 64 A N -0.121 122.614 122.820 -0.142 0.000 2.169 64 A HA 0.132 4.452 4.320 0.000 0.000 0.210 64 A C 0.050 177.576 177.584 -0.096 0.000 1.168 64 A CA -0.037 51.940 52.037 -0.099 0.000 0.813 64 A CB 0.361 19.348 19.000 -0.022 0.000 0.861 64 A HN 0.203 nan 8.150 nan 0.000 0.481 65 N N 1.317 119.958 118.700 -0.098 0.000 3.112 65 N HA 0.165 4.905 4.740 0.000 0.000 0.270 65 N C -1.012 174.441 175.510 -0.095 0.000 1.385 65 N CA 0.120 53.124 53.050 -0.076 0.000 0.986 65 N CB 0.906 39.368 38.487 -0.042 0.000 1.261 65 N HN 0.027 nan 8.380 nan 0.000 0.495 66 T N 2.620 117.102 114.554 -0.121 0.000 2.889 66 T HA 0.310 4.660 4.350 0.000 0.000 0.291 66 T C -1.903 172.750 174.700 -0.078 0.000 0.995 66 T CA -0.901 61.125 62.100 -0.124 0.000 1.092 66 T CB 1.208 69.979 68.868 -0.162 0.000 0.954 66 T HN 0.272 nan 8.240 nan 0.000 0.506 67 P HA 0.145 nan 4.420 nan 0.000 0.272 67 P C 0.658 177.931 177.300 -0.046 0.000 1.223 67 P CA -0.350 62.724 63.100 -0.044 0.000 0.784 67 P CB 0.775 32.455 31.700 -0.033 0.000 0.923 68 S N 0.939 116.616 115.700 -0.038 0.000 2.481 68 S HA -0.011 4.459 4.470 0.000 0.000 0.231 68 S C 0.664 175.240 174.600 -0.040 0.000 0.996 68 S CA 0.652 58.830 58.200 -0.037 0.000 0.942 68 S CB -0.286 62.898 63.200 -0.028 0.000 0.768 68 S HN 0.487 nan 8.310 nan 0.000 0.520 69 K N -0.341 120.035 120.400 -0.041 0.000 2.469 69 K HA 0.748 5.068 4.320 0.000 0.000 0.268 69 K C -1.644 174.927 176.600 -0.047 0.000 1.027 69 K CA -0.874 55.384 56.287 -0.049 0.000 0.893 69 K CB 2.184 34.659 32.500 -0.041 0.000 1.460 69 K HN 0.163 nan 8.250 nan 0.000 0.449 70 I N 0.767 121.303 120.570 -0.056 0.000 2.731 70 I HA 0.219 4.389 4.170 0.000 0.000 0.286 70 I C -1.632 174.459 176.117 -0.044 0.000 1.421 70 I CA -0.436 60.839 61.300 -0.042 0.000 1.071 70 I CB 1.517 39.495 38.000 -0.037 0.000 1.375 70 I HN 0.483 nan 8.210 nan 0.000 0.425 71 R N 5.450 125.935 120.500 -0.024 0.000 2.298 71 R HA 0.647 4.987 4.340 0.000 0.000 0.310 71 R C -1.128 175.169 176.300 -0.005 0.000 1.068 71 R CA -0.396 55.695 56.100 -0.015 0.000 0.957 71 R CB 1.809 32.106 30.300 -0.004 0.000 1.003 71 R HN 0.375 nan 8.270 nan 0.000 0.454 72 V N 3.921 123.837 119.914 0.003 0.000 2.709 72 V HA 0.369 4.489 4.120 0.000 0.000 0.308 72 V C -0.744 175.371 176.094 0.035 0.000 1.062 72 V CA -0.888 61.419 62.300 0.012 0.000 0.901 72 V CB 1.998 33.822 31.823 0.002 0.000 1.003 72 V HN 0.678 nan 8.190 nan 0.000 0.425 73 R N 4.412 124.927 120.500 0.025 0.000 2.255 73 R HA 0.797 5.137 4.340 0.000 0.000 0.326 73 R C -0.584 175.718 176.300 0.003 0.000 0.986 73 R CA -0.039 56.084 56.100 0.039 0.000 0.847 73 R CB 1.267 31.588 30.300 0.035 0.000 1.111 73 R HN 0.840 nan 8.270 nan 0.000 0.452 74 A N 2.979 125.797 122.820 -0.003 0.000 2.401 74 A HA 0.839 5.159 4.320 0.000 0.000 0.310 74 A C -1.385 176.150 177.584 -0.081 0.000 1.075 74 A CA -0.638 51.294 52.037 -0.174 0.000 0.746 74 A CB 1.922 20.573 19.000 -0.581 0.000 1.277 74 A HN 0.803 nan 8.150 nan 0.000 0.425 75 A N 1.102 123.872 122.820 -0.083 0.000 2.401 75 A HA 0.852 5.172 4.320 0.000 0.000 0.310 75 A C -0.264 177.344 177.584 0.041 0.000 1.075 75 A CA -0.678 51.424 52.037 0.109 0.000 0.746 75 A CB 1.199 20.342 19.000 0.239 0.000 1.277 75 A HN 1.037 nan 8.150 nan 0.000 0.425 76 R N 0.941 121.562 120.500 0.202 0.000 2.599 76 R HA 0.799 5.139 4.340 0.000 0.000 0.295 76 R C -1.003 175.418 176.300 0.202 0.000 0.963 76 R CA -0.356 55.791 56.100 0.079 0.000 0.883 76 R CB 0.930 31.378 30.300 0.247 0.000 1.171 76 R HN 1.231 nan 8.270 nan 0.000 0.450 77 F N -0.181 119.796 119.950 0.046 0.000 4.027 77 F HA 0.403 4.930 4.527 0.000 0.000 0.316 77 F C -0.954 174.860 175.800 0.023 0.000 0.943 77 F CA -0.559 57.461 58.000 0.034 0.000 0.790 77 F CB 0.035 39.051 39.000 0.027 0.000 1.770 77 F HN 0.811 nan 8.300 nan 0.000 0.458 78 E N -0.138 120.364 120.200 0.502 0.000 8.995 78 E HA -0.198 4.152 4.350 0.000 0.000 0.298 78 E C 0.067 176.744 176.600 0.128 0.000 1.447 78 E CA 1.142 57.724 56.400 0.304 0.000 2.523 78 E CB -0.442 29.393 29.700 0.224 0.000 1.154 78 E HN 0.894 nan 8.360 nan 0.000 0.427 79 E N 0.558 120.811 120.200 0.089 0.000 2.481 79 E HA 0.054 4.404 4.350 0.000 0.000 0.195 79 E C 1.289 177.906 176.600 0.029 0.000 1.047 79 E CA 1.468 57.899 56.400 0.052 0.000 0.867 79 E CB 0.194 29.921 29.700 0.045 0.000 0.858 79 E HN 0.450 nan 8.360 nan 0.000 0.513 80 E N 0.292 120.502 120.200 0.016 0.000 2.572 80 E HA 0.227 4.577 4.350 0.000 0.000 0.220 80 E C -0.250 176.341 176.600 -0.015 0.000 0.945 80 E CA 0.260 56.660 56.400 -0.000 0.000 1.070 80 E CB 0.590 30.286 29.700 -0.007 0.000 1.090 80 E HN 0.258 nan 8.360 nan 0.000 0.506 81 G N 2.331 111.115 108.800 -0.026 0.000 3.172 81 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 81 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 81 G C -0.567 174.268 174.900 -0.108 0.000 1.009 81 G CA 0.174 45.245 45.100 -0.049 0.000 0.787 81 G HN 0.261 nan 8.290 nan 0.000 0.559 82 E N 0.381 120.459 120.200 -0.204 0.000 2.432 82 E HA 0.802 5.152 4.350 0.000 0.000 0.279 82 E C -0.491 175.888 176.600 -0.369 0.000 1.099 82 E CA -0.898 55.343 56.400 -0.266 0.000 0.859 82 E CB 1.157 30.674 29.700 -0.306 0.000 1.402 82 E HN 2.124 nan 8.360 nan 0.000 0.451 83 A N 1.203 123.827 122.820 -0.327 0.000 2.422 83 A HA 0.688 5.008 4.320 0.000 0.000 0.302 83 A C -1.175 176.237 177.584 -0.286 0.000 1.041 83 A CA -0.728 51.096 52.037 -0.355 0.000 0.708 83 A CB 1.043 19.805 19.000 -0.397 0.000 1.257 83 A HN 0.524 nan 8.150 nan 0.000 0.414 84 I N 2.954 123.387 120.570 -0.228 0.000 2.389 84 I HA 0.502 4.672 4.170 0.000 0.000 0.288 84 I C -0.806 175.251 176.117 -0.100 0.000 0.999 84 I CA -0.756 60.479 61.300 -0.108 0.000 1.129 84 I CB 1.794 39.800 38.000 0.010 0.000 1.288 84 I HN 0.389 nan 8.210 nan 0.000 0.444 85 V N 5.612 125.471 119.914 -0.091 0.000 2.914 85 V HA 0.600 4.720 4.120 0.000 0.000 0.314 85 V C -0.445 175.628 176.094 -0.034 0.000 1.084 85 V CA -0.622 61.630 62.300 -0.080 0.000 0.963 85 V CB 2.245 34.000 31.823 -0.113 0.000 1.025 85 V HN 0.907 nan 8.190 nan 0.000 0.432 86 E N 1.727 121.916 120.200 -0.019 0.000 2.458 86 E HA 0.832 5.182 4.350 0.000 0.000 0.278 86 E C -0.461 176.141 176.600 0.003 0.000 1.004 86 E CA -0.903 55.495 56.400 -0.003 0.000 0.823 86 E CB 1.924 31.627 29.700 0.004 0.000 1.396 86 E HN 0.843 nan 8.360 nan 0.000 0.463 87 A N 0.534 123.359 122.820 0.008 0.000 2.281 87 A HA 0.354 4.674 4.320 0.000 0.000 0.271 87 A C -0.117 177.473 177.584 0.011 0.000 1.196 87 A CA 0.117 52.160 52.037 0.010 0.000 0.807 87 A CB 0.041 19.049 19.000 0.013 0.000 1.138 87 A HN 0.649 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.709 29.700 0.014 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440