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 1qvg_1_W 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 0.000 176.701 176.600 0.168 0.000 1.382 7 E CA 0.000 56.537 56.400 0.229 0.000 0.976 7 E CB 0.000 29.800 29.700 0.167 0.000 0.812 8 R N 0.681 121.314 120.500 0.221 0.000 2.764 8 R HA 0.597 4.937 4.340 0.000 0.000 0.276 8 R C -1.915 174.490 176.300 0.175 0.000 1.021 8 R CA -0.856 55.335 56.100 0.151 0.000 0.870 8 R CB 0.954 31.302 30.300 0.079 0.000 1.293 8 R HN 0.180 nan 8.270 nan 0.000 0.469 9 V N 1.695 121.677 119.914 0.114 0.000 2.384 9 V HA 0.521 4.641 4.120 0.000 0.000 0.287 9 V C -0.696 175.449 176.094 0.085 0.000 1.020 9 V CA -0.556 61.799 62.300 0.091 0.000 0.850 9 V CB 1.597 33.451 31.823 0.052 0.000 0.987 9 V HN 0.505 nan 8.190 nan 0.000 0.436 10 V N 3.478 123.447 119.914 0.092 0.000 2.735 10 V HA 0.475 4.595 4.120 0.000 0.000 0.310 10 V C 0.127 176.215 176.094 -0.010 0.000 1.061 10 V CA -0.574 61.765 62.300 0.065 0.000 0.913 10 V CB 2.441 34.359 31.823 0.158 0.000 1.005 10 V HN 0.822 nan 8.190 nan 0.000 0.428 11 T N 6.040 120.572 114.554 -0.038 0.000 2.738 11 T HA 0.488 4.838 4.350 0.000 0.000 0.298 11 T C -0.148 174.450 174.700 -0.169 0.000 0.962 11 T CA -0.147 61.909 62.100 -0.073 0.000 0.972 11 T CB 0.053 68.897 68.868 -0.039 0.000 0.928 11 T HN 0.309 nan 8.240 nan 0.000 0.474 12 I N 7.019 127.444 120.570 -0.241 0.000 2.315 12 I HA 0.319 4.489 4.170 0.000 0.000 0.291 12 I C -2.089 173.914 176.117 -0.191 0.000 1.006 12 I CA -3.482 57.572 61.300 -0.411 0.000 1.265 12 I CB 0.849 38.602 38.000 -0.410 0.000 1.387 12 I HN 0.298 nan 8.210 nan 0.000 0.475 13 P HA 0.310 nan 4.420 nan 0.000 0.285 13 P C -0.363 176.923 177.300 -0.023 0.000 1.259 13 P CA -0.355 62.725 63.100 -0.033 0.000 0.794 13 P CB 1.608 33.320 31.700 0.021 0.000 0.940 14 L N 3.565 124.773 121.223 -0.025 0.000 3.209 14 L HA 0.322 4.662 4.340 0.000 0.000 0.279 14 L C 2.112 178.971 176.870 -0.018 0.000 1.301 14 L CA -0.340 54.486 54.840 -0.023 0.000 1.004 14 L CB -0.171 41.864 42.059 -0.040 0.000 1.402 14 L HN 0.343 nan 8.230 nan 0.000 0.577 15 R N -1.615 118.881 120.500 -0.006 0.000 2.148 15 R HA -0.059 4.281 4.340 0.000 0.000 0.223 15 R C 0.545 176.842 176.300 -0.005 0.000 1.088 15 R CA 1.090 57.187 56.100 -0.006 0.000 0.985 15 R CB -0.120 30.182 30.300 0.003 0.000 0.880 15 R HN 0.134 nan 8.270 nan 0.000 0.451 16 D N 1.197 121.598 120.400 0.002 0.000 2.363 16 D HA 0.067 4.707 4.640 0.000 0.000 0.226 16 D C 1.338 177.632 176.300 -0.011 0.000 1.020 16 D CA 0.888 54.889 54.000 0.002 0.000 0.892 16 D CB 0.478 41.287 40.800 0.015 0.000 0.900 16 D HN 0.449 nan 8.370 nan 0.000 0.531 17 A N 0.264 123.071 122.820 -0.022 0.000 2.206 17 A HA -0.047 4.273 4.320 0.000 0.000 0.211 17 A C 1.918 179.474 177.584 -0.046 0.000 1.158 17 A CA 0.351 52.363 52.037 -0.041 0.000 0.761 17 A CB -0.157 18.809 19.000 -0.058 0.000 0.801 17 A HN 0.087 nan 8.150 nan 0.000 0.473 18 R N -0.682 119.799 120.500 -0.032 0.000 2.276 18 R HA 0.182 4.522 4.340 0.000 0.000 0.196 18 R C 1.956 178.244 176.300 -0.021 0.000 0.961 18 R CA 0.669 56.752 56.100 -0.028 0.000 1.024 18 R CB -0.109 30.178 30.300 -0.021 0.000 0.940 18 R HN 0.428 nan 8.270 nan 0.000 0.480 19 A N 1.092 123.901 122.820 -0.019 0.000 2.067 19 A HA -0.068 4.252 4.320 0.000 0.000 0.217 19 A C 0.799 178.373 177.584 -0.018 0.000 1.156 19 A CA 0.431 52.460 52.037 -0.013 0.000 0.683 19 A CB 0.040 19.035 19.000 -0.009 0.000 0.808 19 A HN 0.145 nan 8.150 nan 0.000 0.455 20 E N 1.078 121.259 120.200 -0.031 0.000 2.277 20 E HA 0.360 4.710 4.350 0.000 0.000 0.274 20 E C -2.582 173.987 176.600 -0.052 0.000 1.022 20 E CA -2.775 53.597 56.400 -0.046 0.000 0.853 20 E CB 0.760 30.419 29.700 -0.068 0.000 1.086 20 E HN 0.100 nan 8.360 nan 0.000 0.397 21 P HA -0.073 nan 4.420 nan 0.000 0.260 21 P C -0.111 177.155 177.300 -0.057 0.000 1.185 21 P CA 0.095 63.191 63.100 -0.006 0.000 0.763 21 P CB 0.561 32.299 31.700 0.064 0.000 0.776 22 N N 2.681 121.391 118.700 0.016 0.000 2.144 22 N HA -0.228 4.512 4.740 0.000 0.000 0.195 22 N C 1.521 177.024 175.510 -0.012 0.000 1.006 22 N CA 1.617 54.666 53.050 -0.001 0.000 0.880 22 N CB -0.846 37.657 38.487 0.027 0.000 1.018 22 N HN 0.694 nan 8.380 nan 0.000 0.443 23 H N -0.236 118.803 119.070 -0.051 0.000 2.553 23 H HA 0.183 4.739 4.556 0.000 0.000 0.269 23 H C -0.065 175.218 175.328 -0.075 0.000 1.011 23 H CA 0.484 56.499 56.048 -0.056 0.000 1.150 23 H CB -0.097 29.648 29.762 -0.030 0.000 1.339 23 H HN 0.191 nan 8.280 nan 0.000 0.604 24 K N 0.691 120.837 120.400 -0.424 0.000 2.734 24 K HA 0.260 4.580 4.320 0.000 0.000 0.200 24 K C 1.228 177.657 176.600 -0.285 0.000 1.120 24 K CA -0.290 55.769 56.287 -0.380 0.000 1.067 24 K CB 0.957 33.186 32.500 -0.451 0.000 0.771 24 K HN 0.025 nan 8.250 nan 0.000 0.481 25 R N 0.899 121.241 120.500 -0.264 0.000 2.073 25 R HA -0.095 4.245 4.340 0.000 0.000 0.234 25 R C 2.221 178.346 176.300 -0.291 0.000 1.134 25 R CA 1.631 57.594 56.100 -0.228 0.000 0.952 25 R CB -0.360 29.827 30.300 -0.188 0.000 0.850 25 R HN 0.247 nan 8.270 nan 0.000 0.433 26 A N 2.252 124.773 122.820 -0.499 0.000 1.852 26 A HA -0.300 4.020 4.320 0.000 0.000 0.217 26 A C 1.615 178.987 177.584 -0.353 0.000 1.215 26 A CA 2.377 53.968 52.037 -0.744 0.000 0.641 26 A CB -0.927 16.946 19.000 -1.879 0.000 0.838 26 A HN 0.294 nan 8.150 nan 0.000 0.450 27 D N -0.458 119.810 120.400 -0.220 0.000 2.160 27 D HA -0.224 4.416 4.640 0.000 0.000 0.189 27 D C 1.834 178.130 176.300 -0.008 0.000 1.003 27 D CA 1.976 55.999 54.000 0.038 0.000 0.846 27 D CB -0.371 40.457 40.800 0.047 0.000 0.949 27 D HN 0.455 nan 8.370 nan 0.000 0.446 28 K N 0.731 121.092 120.400 -0.066 0.000 2.063 28 K HA -0.045 4.275 4.320 0.000 0.000 0.208 28 K C 1.829 178.410 176.600 -0.033 0.000 1.048 28 K CA 1.469 57.729 56.287 -0.045 0.000 0.928 28 K CB -0.660 31.802 32.500 -0.063 0.000 0.713 28 K HN 0.124 nan 8.250 nan 0.000 0.442 29 A N 0.425 123.208 122.820 -0.061 0.000 1.841 29 A HA -0.213 4.107 4.320 0.000 0.000 0.216 29 A C 2.183 179.765 177.584 -0.002 0.000 1.199 29 A CA 2.235 54.245 52.037 -0.043 0.000 0.621 29 A CB -0.769 18.184 19.000 -0.078 0.000 0.835 29 A HN 0.393 nan 8.150 nan 0.000 0.445 30 M N -0.178 119.438 119.600 0.026 0.000 2.146 30 M HA -0.197 4.283 4.480 0.000 0.000 0.256 30 M C 1.794 178.125 176.300 0.051 0.000 1.075 30 M CA 1.601 56.946 55.300 0.075 0.000 1.082 30 M CB -0.694 32.004 32.600 0.164 0.000 1.355 30 M HN 0.494 nan 8.290 nan 0.000 0.402 31 I N -1.495 119.099 120.570 0.039 0.000 2.233 31 I HA -0.295 3.875 4.170 0.000 0.000 0.243 31 I C 2.054 178.193 176.117 0.036 0.000 1.093 31 I CA 0.902 62.222 61.300 0.033 0.000 1.380 31 I CB -0.433 37.582 38.000 0.024 0.000 1.067 31 I HN 0.246 nan 8.210 nan 0.000 0.413 32 L N 0.597 121.840 121.223 0.033 0.000 2.043 32 L HA -0.260 4.080 4.340 0.000 0.000 0.212 32 L C 2.554 179.469 176.870 0.075 0.000 1.075 32 L CA 1.612 56.483 54.840 0.051 0.000 0.752 32 L CB -0.546 41.533 42.059 0.034 0.000 0.891 32 L HN 0.247 nan 8.230 nan 0.000 0.432 33 I N -0.501 120.094 120.570 0.042 0.000 2.208 33 I HA -0.324 3.846 4.170 0.000 0.000 0.245 33 I C 2.863 179.018 176.117 0.063 0.000 1.097 33 I CA 1.335 62.655 61.300 0.033 0.000 1.363 33 I CB -0.366 37.637 38.000 0.005 0.000 1.051 33 I HN 0.281 nan 8.210 nan 0.000 0.413 34 R N 1.250 121.778 120.500 0.047 0.000 2.092 34 R HA -0.158 4.182 4.340 0.000 0.000 0.231 34 R C 2.008 178.343 176.300 0.058 0.000 1.119 34 R CA 1.417 57.537 56.100 0.034 0.000 0.970 34 R CB -0.057 30.255 30.300 0.019 0.000 0.864 34 R HN 0.418 nan 8.270 nan 0.000 0.440 35 E N -0.671 119.575 120.200 0.076 0.000 2.152 35 E HA -0.208 4.142 4.350 0.000 0.000 0.192 35 E C 1.854 178.524 176.600 0.117 0.000 0.983 35 E CA 0.725 57.168 56.400 0.072 0.000 0.818 35 E CB -0.236 29.500 29.700 0.060 0.000 0.758 35 E HN 0.481 nan 8.360 nan 0.000 0.467 36 H N 1.575 120.697 119.070 0.086 0.000 2.256 36 H HA -0.089 4.467 4.556 0.000 0.000 0.299 36 H C 2.293 177.779 175.328 0.263 0.000 1.071 36 H CA 1.416 57.582 56.048 0.197 0.000 1.280 36 H CB -0.144 29.723 29.762 0.175 0.000 1.370 36 H HN 0.089 nan 8.280 nan 0.000 0.490 37 L N 0.446 121.874 121.223 0.342 0.000 1.990 37 L HA -0.249 4.091 4.340 0.000 0.000 0.213 37 L C 3.162 180.147 176.870 0.192 0.000 1.072 37 L CA 1.365 56.330 54.840 0.208 0.000 0.755 37 L CB -0.815 41.195 42.059 -0.081 0.000 0.889 37 L HN 0.297 nan 8.230 nan 0.000 0.432 38 A N -0.029 122.843 122.820 0.087 0.000 1.958 38 A HA -0.309 4.011 4.320 0.000 0.000 0.221 38 A C 2.423 180.037 177.584 0.050 0.000 1.178 38 A CA 2.453 54.523 52.037 0.055 0.000 0.642 38 A CB -0.562 18.450 19.000 0.020 0.000 0.816 38 A HN 0.469 nan 8.150 nan 0.000 0.453 39 K N -1.755 118.642 120.400 -0.006 0.000 2.076 39 K HA -0.121 4.199 4.320 0.000 0.000 0.204 39 K C 1.716 178.199 176.600 -0.196 0.000 1.051 39 K CA 1.121 57.314 56.287 -0.157 0.000 0.949 39 K CB -0.275 32.023 32.500 -0.337 0.000 0.726 39 K HN 0.623 nan 8.250 nan 0.000 0.443 40 H N -1.224 117.883 119.070 0.062 0.000 2.547 40 H HA 0.002 4.558 4.556 0.000 0.000 0.272 40 H C 0.290 175.634 175.328 0.027 0.000 0.989 40 H CA 0.740 56.820 56.048 0.052 0.000 1.214 40 H CB 0.322 30.131 29.762 0.079 0.000 1.389 40 H HN 0.177 nan 8.280 nan 0.000 0.577 41 F N 0.172 120.162 119.950 0.067 0.000 2.764 41 F HA 0.194 4.721 4.527 0.000 0.000 0.310 41 F C 0.754 176.557 175.800 0.004 0.000 1.124 41 F CA -0.507 57.519 58.000 0.042 0.000 1.252 41 F CB 0.321 39.347 39.000 0.044 0.000 1.010 41 F HN -0.277 nan 8.300 nan 0.000 0.518 42 S N 1.048 116.813 115.700 0.109 0.000 3.247 42 S HA -0.112 4.358 4.470 0.000 0.000 0.341 42 S C -0.094 174.538 174.600 0.053 0.000 0.924 42 S CA 0.251 58.477 58.200 0.043 0.000 1.323 42 S CB -1.238 61.968 63.200 0.011 0.000 0.918 42 S HN 0.134 nan 8.310 nan 0.000 0.523 43 V N 0.723 120.670 119.914 0.055 0.000 3.159 43 V HA 0.430 4.550 4.120 0.000 0.000 0.308 43 V C -0.157 175.941 176.094 0.007 0.000 1.190 43 V CA -1.191 61.126 62.300 0.028 0.000 1.037 43 V CB 2.297 34.137 31.823 0.028 0.000 1.060 43 V HN 0.346 nan 8.190 nan 0.000 0.437 44 D N 0.842 121.237 120.400 -0.008 0.000 2.304 44 D HA 0.261 4.901 4.640 0.000 0.000 0.250 44 D C 1.123 177.414 176.300 -0.016 0.000 1.107 44 D CA -0.037 53.956 54.000 -0.012 0.000 0.885 44 D CB 1.154 41.946 40.800 -0.015 0.000 1.192 44 D HN 0.603 nan 8.370 nan 0.000 0.436 45 E N 1.189 121.382 120.200 -0.011 0.000 2.396 45 E HA -0.173 4.177 4.350 0.000 0.000 0.200 45 E C 0.509 177.099 176.600 -0.018 0.000 1.023 45 E CA 0.713 57.106 56.400 -0.011 0.000 0.857 45 E CB 0.160 29.858 29.700 -0.003 0.000 0.775 45 E HN 0.494 nan 8.360 nan 0.000 0.525 46 D N 0.722 121.110 120.400 -0.020 0.000 2.234 46 D HA -0.048 4.592 4.640 0.000 0.000 0.205 46 D C 1.702 177.982 176.300 -0.034 0.000 0.962 46 D CA 0.853 54.840 54.000 -0.022 0.000 0.855 46 D CB 0.143 40.932 40.800 -0.019 0.000 0.951 46 D HN 0.174 nan 8.370 nan 0.000 0.500 47 A N 0.834 123.628 122.820 -0.043 0.000 2.218 47 A HA 0.121 4.441 4.320 0.000 0.000 0.209 47 A C 1.054 178.586 177.584 -0.086 0.000 1.168 47 A CA -0.013 51.984 52.037 -0.067 0.000 0.804 47 A CB 0.201 19.158 19.000 -0.073 0.000 0.834 47 A HN -0.002 nan 8.150 nan 0.000 0.482 48 V N 1.595 121.467 119.914 -0.070 0.000 2.405 48 V HA 0.254 4.374 4.120 0.000 0.000 0.264 48 V C 0.434 176.484 176.094 -0.073 0.000 1.048 48 V CA -0.274 61.974 62.300 -0.086 0.000 0.966 48 V CB 0.312 32.094 31.823 -0.069 0.000 1.015 48 V HN 0.587 nan 8.190 nan 0.000 0.477 49 R N 6.181 126.630 120.500 -0.086 0.000 2.338 49 R HA 0.636 4.976 4.340 0.000 0.000 0.317 49 R C -1.302 174.965 176.300 -0.055 0.000 0.968 49 R CA -0.563 55.501 56.100 -0.060 0.000 0.849 49 R CB 0.935 31.204 30.300 -0.052 0.000 1.128 49 R HN 0.689 nan 8.270 nan 0.000 0.448 50 L N 3.974 125.174 121.223 -0.038 0.000 2.280 50 L HA 0.322 4.662 4.340 0.000 0.000 0.287 50 L C -0.204 176.654 176.870 -0.020 0.000 1.023 50 L CA -1.071 53.751 54.840 -0.031 0.000 0.819 50 L CB 1.484 43.533 42.059 -0.017 0.000 1.212 50 L HN 0.769 nan 8.230 nan 0.000 0.420 51 D N 4.943 125.333 120.400 -0.018 0.000 2.443 51 D HA 0.046 4.686 4.640 0.000 0.000 0.239 51 D C -1.580 174.714 176.300 -0.010 0.000 1.136 51 D CA -0.937 53.056 54.000 -0.011 0.000 0.879 51 D CB 1.280 42.077 40.800 -0.005 0.000 1.195 51 D HN 0.257 nan 8.370 nan 0.000 0.443 52 P HA -0.218 nan 4.420 nan 0.000 0.219 52 P C 1.116 178.411 177.300 -0.008 0.000 1.144 52 P CA 1.395 64.481 63.100 -0.022 0.000 0.806 52 P CB -0.025 31.657 31.700 -0.031 0.000 0.771 53 S N -0.745 114.954 115.700 -0.001 0.000 2.359 53 S HA -0.203 4.267 4.470 0.000 0.000 0.224 53 S C 1.932 176.545 174.600 0.020 0.000 1.035 53 S CA 1.293 59.498 58.200 0.008 0.000 1.018 53 S CB -1.678 61.525 63.200 0.006 0.000 0.876 53 S HN 0.094 nan 8.310 nan 0.000 0.448 54 I N 2.597 123.178 120.570 0.017 0.000 2.208 54 I HA -0.228 3.942 4.170 0.000 0.000 0.245 54 I C 2.833 178.990 176.117 0.066 0.000 1.097 54 I CA 1.791 63.108 61.300 0.028 0.000 1.363 54 I CB -0.716 37.293 38.000 0.014 0.000 1.051 54 I HN 0.397 nan 8.210 nan 0.000 0.413 55 N N 1.248 119.986 118.700 0.064 0.000 2.039 55 N HA -0.220 4.520 4.740 0.000 0.000 0.193 55 N C 1.729 177.340 175.510 0.167 0.000 1.044 55 N CA 1.732 54.852 53.050 0.116 0.000 0.847 55 N CB -0.136 38.348 38.487 -0.004 0.000 1.030 55 N HN 0.247 nan 8.380 nan 0.000 0.422 56 E N -0.416 119.828 120.200 0.073 0.000 2.219 56 E HA -0.199 4.151 4.350 0.000 0.000 0.198 56 E C 1.786 178.462 176.600 0.127 0.000 0.998 56 E CA 0.987 57.442 56.400 0.092 0.000 0.818 56 E CB -0.195 29.526 29.700 0.036 0.000 0.741 56 E HN 0.529 nan 8.360 nan 0.000 0.477 57 A N 1.294 124.174 122.820 0.100 0.000 1.873 57 A HA -0.048 4.272 4.320 0.000 0.000 0.215 57 A C 2.387 180.024 177.584 0.087 0.000 1.186 57 A CA 1.493 53.574 52.037 0.074 0.000 0.616 57 A CB -0.600 18.427 19.000 0.044 0.000 0.823 57 A HN 0.298 nan 8.150 nan 0.000 0.442 58 A N -1.992 120.902 122.820 0.123 0.000 2.015 58 A HA -0.089 4.231 4.320 0.000 0.000 0.219 58 A C 1.570 179.160 177.584 0.009 0.000 1.163 58 A CA 1.176 53.249 52.037 0.061 0.000 0.646 58 A CB -0.676 18.371 19.000 0.079 0.000 0.806 58 A HN 0.718 nan 8.150 nan 0.000 0.448 59 W N -0.714 120.579 121.300 -0.012 0.000 3.330 59 W HA 0.516 5.176 4.660 -0.000 0.000 0.348 59 W C 2.033 178.548 176.519 -0.006 0.000 1.205 59 W CA -0.285 57.055 57.345 -0.009 0.000 1.841 59 W CB -0.259 29.196 29.460 -0.008 0.000 1.084 59 W HN 0.379 nan 8.180 nan 0.000 0.665 60 A N 1.200 124.111 122.820 0.151 0.000 1.873 60 A HA -0.211 4.109 4.320 0.000 0.000 0.218 60 A C 1.876 179.501 177.584 0.069 0.000 1.193 60 A CA 1.454 53.548 52.037 0.095 0.000 0.629 60 A CB -0.420 18.613 19.000 0.056 0.000 0.826 60 A HN 0.333 nan 8.150 nan 0.000 0.447 61 R N -0.739 119.780 120.500 0.033 0.000 2.586 61 R HA 0.417 4.757 4.340 0.000 0.000 0.306 61 R C 0.528 176.833 176.300 0.010 0.000 1.079 61 R CA 0.368 56.479 56.100 0.017 0.000 1.083 61 R CB -0.221 30.077 30.300 -0.003 0.000 1.306 61 R HN 0.769 nan 8.270 nan 0.000 0.567 62 G N 1.004 109.826 108.800 0.036 0.000 2.603 62 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 62 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 62 G C -0.212 174.616 174.900 -0.119 0.000 1.286 62 G CA -0.450 44.665 45.100 0.025 0.000 0.871 62 G HN 0.301 nan 8.290 nan 0.000 0.568 63 R N -0.080 120.328 120.500 -0.153 0.000 2.235 63 R HA 0.296 4.636 4.340 0.000 0.000 0.213 63 R C 2.434 178.537 176.300 -0.328 0.000 1.059 63 R CA 2.168 58.008 56.100 -0.433 0.000 0.997 63 R CB -0.314 29.838 30.300 -0.247 0.000 0.884 63 R HN 1.007 nan 8.270 nan 0.000 0.462 64 A N -0.245 122.473 122.820 -0.170 0.000 2.197 64 A HA 0.174 4.494 4.320 0.000 0.000 0.210 64 A C -0.026 177.492 177.584 -0.110 0.000 1.180 64 A CA -0.162 51.804 52.037 -0.118 0.000 0.846 64 A CB 0.383 19.360 19.000 -0.038 0.000 0.884 64 A HN 0.181 nan 8.150 nan 0.000 0.487 65 N N 1.436 120.069 118.700 -0.112 0.000 2.816 65 N HA 0.211 4.951 4.740 0.000 0.000 0.236 65 N C -1.136 174.312 175.510 -0.104 0.000 1.076 65 N CA 0.201 53.201 53.050 -0.084 0.000 0.902 65 N CB 1.080 39.537 38.487 -0.050 0.000 1.149 65 N HN 0.034 nan 8.380 nan 0.000 0.506 66 T N 2.685 117.169 114.554 -0.116 0.000 2.875 66 T HA 0.376 4.726 4.350 0.000 0.000 0.284 66 T C -2.049 172.609 174.700 -0.071 0.000 0.995 66 T CA -1.088 60.943 62.100 -0.115 0.000 1.060 66 T CB 1.474 70.253 68.868 -0.147 0.000 0.967 66 T HN 0.273 nan 8.240 nan 0.000 0.476 67 P HA 0.138 nan 4.420 nan 0.000 0.271 67 P C 0.731 178.008 177.300 -0.039 0.000 1.216 67 P CA -0.307 62.770 63.100 -0.038 0.000 0.776 67 P CB 0.822 32.506 31.700 -0.028 0.000 0.881 68 S N 1.696 117.377 115.700 -0.032 0.000 2.469 68 S HA -0.062 4.408 4.470 0.000 0.000 0.238 68 S C 0.662 175.243 174.600 -0.031 0.000 0.998 68 S CA 0.753 58.936 58.200 -0.029 0.000 0.957 68 S CB -0.361 62.826 63.200 -0.022 0.000 0.764 68 S HN 0.514 nan 8.310 nan 0.000 0.514 69 K N -0.479 119.901 120.400 -0.034 0.000 2.466 69 K HA 0.752 5.072 4.320 0.000 0.000 0.277 69 K C -1.624 174.949 176.600 -0.046 0.000 1.039 69 K CA -0.881 55.380 56.287 -0.043 0.000 0.904 69 K CB 2.019 34.498 32.500 -0.035 0.000 1.506 69 K HN 0.137 nan 8.250 nan 0.000 0.441 70 I N 0.951 121.486 120.570 -0.058 0.000 2.750 70 I HA 0.168 4.338 4.170 0.000 0.000 0.284 70 I C -1.686 174.397 176.117 -0.056 0.000 1.498 70 I CA -0.400 60.871 61.300 -0.048 0.000 1.078 70 I CB 1.404 39.378 38.000 -0.044 0.000 1.423 70 I HN 0.492 nan 8.210 nan 0.000 0.423 71 R N 5.462 125.942 120.500 -0.035 0.000 2.298 71 R HA 0.627 4.967 4.340 0.000 0.000 0.310 71 R C -0.990 175.297 176.300 -0.021 0.000 1.068 71 R CA -0.361 55.723 56.100 -0.027 0.000 0.957 71 R CB 1.753 32.046 30.300 -0.012 0.000 1.003 71 R HN 0.346 nan 8.270 nan 0.000 0.454 72 V N 3.710 123.612 119.914 -0.020 0.000 2.709 72 V HA 0.381 4.501 4.120 0.000 0.000 0.308 72 V C -0.802 175.300 176.094 0.013 0.000 1.062 72 V CA -0.942 61.350 62.300 -0.014 0.000 0.901 72 V CB 2.012 33.811 31.823 -0.040 0.000 1.003 72 V HN 0.698 nan 8.190 nan 0.000 0.425 73 R N 4.428 124.936 120.500 0.014 0.000 2.255 73 R HA 0.804 5.144 4.340 0.000 0.000 0.326 73 R C -0.540 175.771 176.300 0.019 0.000 0.986 73 R CA 0.017 56.141 56.100 0.041 0.000 0.847 73 R CB 1.314 31.638 30.300 0.039 0.000 1.111 73 R HN 0.867 nan 8.270 nan 0.000 0.452 74 A N 2.885 125.735 122.820 0.049 0.000 2.384 74 A HA 0.870 5.190 4.320 0.000 0.000 0.312 74 A C -1.396 176.263 177.584 0.126 0.000 1.113 74 A CA -0.627 51.370 52.037 -0.065 0.000 0.779 74 A CB 1.944 20.616 19.000 -0.547 0.000 1.307 74 A HN 0.803 nan 8.150 nan 0.000 0.436 75 A N 0.790 123.672 122.820 0.103 0.000 2.449 75 A HA 0.808 5.128 4.320 0.000 0.000 0.302 75 A C -0.416 177.325 177.584 0.262 0.000 1.048 75 A CA -0.626 51.575 52.037 0.273 0.000 0.708 75 A CB 1.226 20.413 19.000 0.311 0.000 1.274 75 A HN 1.028 nan 8.150 nan 0.000 0.410 76 R N 1.299 122.021 120.500 0.370 0.000 2.599 76 R HA 0.811 5.151 4.340 0.000 0.000 0.295 76 R C -1.014 175.473 176.300 0.311 0.000 0.963 76 R CA -0.355 55.882 56.100 0.227 0.000 0.883 76 R CB 0.879 31.372 30.300 0.323 0.000 1.171 76 R HN 1.257 nan 8.270 nan 0.000 0.450 77 F N -0.064 119.929 119.950 0.071 0.000 3.870 77 F HA 0.403 4.930 4.527 0.000 0.000 0.319 77 F C -0.989 174.832 175.800 0.034 0.000 0.975 77 F CA -0.603 57.426 58.000 0.048 0.000 0.799 77 F CB 0.131 39.155 39.000 0.041 0.000 1.712 77 F HN 0.808 nan 8.300 nan 0.000 0.460 78 E N -0.107 120.380 120.200 0.477 0.000 8.959 78 E HA -0.198 4.152 4.350 0.000 0.000 0.409 78 E C 0.049 176.721 176.600 0.121 0.000 1.446 78 E CA 1.079 57.653 56.400 0.289 0.000 2.542 78 E CB -0.443 29.366 29.700 0.182 0.000 1.118 78 E HN 0.904 nan 8.360 nan 0.000 0.379 79 E N 0.640 120.891 120.200 0.084 0.000 2.481 79 E HA 0.027 4.377 4.350 0.000 0.000 0.195 79 E C 1.350 177.966 176.600 0.026 0.000 1.047 79 E CA 1.592 58.022 56.400 0.050 0.000 0.867 79 E CB 0.132 29.858 29.700 0.044 0.000 0.858 79 E HN 0.461 nan 8.360 nan 0.000 0.513 80 E N 0.324 120.531 120.200 0.011 0.000 2.541 80 E HA 0.230 4.580 4.350 0.000 0.000 0.219 80 E C -0.178 176.412 176.600 -0.018 0.000 0.922 80 E CA 0.339 56.736 56.400 -0.004 0.000 1.095 80 E CB 0.534 30.228 29.700 -0.011 0.000 1.112 80 E HN 0.244 nan 8.360 nan 0.000 0.516 81 G N 2.040 110.821 108.800 -0.032 0.000 3.039 81 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 81 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 81 G C -0.628 174.206 174.900 -0.110 0.000 1.066 81 G CA 0.029 45.098 45.100 -0.052 0.000 0.774 81 G HN 0.273 nan 8.290 nan 0.000 0.591 82 E N 0.098 120.183 120.200 -0.192 0.000 2.427 82 E HA 0.773 5.123 4.350 0.000 0.000 0.279 82 E C -0.512 175.899 176.600 -0.314 0.000 1.120 82 E CA -0.823 55.431 56.400 -0.243 0.000 0.869 82 E CB 0.916 30.438 29.700 -0.298 0.000 1.393 82 E HN 2.197 nan 8.360 nan 0.000 0.443 83 A N 1.114 123.774 122.820 -0.268 0.000 2.449 83 A HA 0.765 5.085 4.320 0.000 0.000 0.302 83 A C -1.177 176.271 177.584 -0.227 0.000 1.048 83 A CA -0.735 51.143 52.037 -0.265 0.000 0.708 83 A CB 1.119 19.933 19.000 -0.311 0.000 1.274 83 A HN 0.521 nan 8.150 nan 0.000 0.410 84 I N 2.132 122.609 120.570 -0.156 0.000 2.509 84 I HA 0.589 4.759 4.170 0.000 0.000 0.293 84 I C -0.804 175.271 176.117 -0.070 0.000 1.020 84 I CA -0.829 60.427 61.300 -0.073 0.000 1.088 84 I CB 2.089 40.108 38.000 0.033 0.000 1.267 84 I HN 0.431 nan 8.210 nan 0.000 0.430 85 V N 4.748 124.620 119.914 -0.071 0.000 3.160 85 V HA 0.638 4.758 4.120 0.000 0.000 0.310 85 V C -0.704 175.371 176.094 -0.032 0.000 1.181 85 V CA -0.619 61.640 62.300 -0.069 0.000 1.047 85 V CB 2.376 34.129 31.823 -0.117 0.000 1.068 85 V HN 0.942 nan 8.190 nan 0.000 0.441 86 E N 0.797 120.984 120.200 -0.021 0.000 2.442 86 E HA 0.788 5.138 4.350 0.000 0.000 0.278 86 E C -0.493 176.104 176.600 -0.004 0.000 1.082 86 E CA -0.777 55.618 56.400 -0.007 0.000 0.861 86 E CB 1.674 31.376 29.700 0.003 0.000 1.462 86 E HN 0.923 nan 8.360 nan 0.000 0.458 87 A N 0.368 123.189 122.820 0.001 0.000 2.307 87 A HA 0.352 4.672 4.320 0.000 0.000 0.271 87 A C -0.075 177.512 177.584 0.005 0.000 1.188 87 A CA 0.234 52.273 52.037 0.003 0.000 0.810 87 A CB 0.011 19.016 19.000 0.007 0.000 1.123 87 A HN 0.611 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.203 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.705 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440