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 3ccl_1_X 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 0.000 176.710 176.600 0.184 0.000 1.382 7 E CA 0.000 56.531 56.400 0.219 0.000 0.976 7 E CB 0.000 29.789 29.700 0.148 0.000 0.812 8 R N 2.261 122.903 120.500 0.236 0.000 2.728 8 R HA 0.331 4.671 4.340 0.000 0.000 0.259 8 R C -2.115 174.308 176.300 0.205 0.000 1.057 8 R CA -0.619 55.586 56.100 0.176 0.000 0.908 8 R CB 1.249 31.613 30.300 0.106 0.000 1.259 8 R HN 0.233 nan 8.270 nan 0.000 0.472 9 V N 3.473 123.461 119.914 0.124 0.000 2.407 9 V HA 0.468 4.588 4.120 0.000 0.000 0.278 9 V C -0.184 175.966 176.094 0.094 0.000 1.037 9 V CA -0.407 61.953 62.300 0.099 0.000 0.900 9 V CB 1.387 33.244 31.823 0.056 0.000 0.983 9 V HN 0.484 nan 8.190 nan 0.000 0.459 10 V N 3.453 123.427 119.914 0.100 0.000 2.769 10 V HA 0.481 4.601 4.120 0.000 0.000 0.312 10 V C 0.089 176.178 176.094 -0.008 0.000 1.061 10 V CA -0.592 61.751 62.300 0.071 0.000 0.931 10 V CB 2.479 34.404 31.823 0.170 0.000 1.010 10 V HN 0.841 nan 8.190 nan 0.000 0.433 11 T N 5.571 120.098 114.554 -0.045 0.000 2.832 11 T HA 0.482 4.832 4.350 0.000 0.000 0.313 11 T C -0.117 174.469 174.700 -0.191 0.000 1.035 11 T CA -0.181 61.868 62.100 -0.085 0.000 0.950 11 T CB -0.027 68.811 68.868 -0.049 0.000 0.984 11 T HN 0.336 nan 8.240 nan 0.000 0.486 12 I N 6.643 127.047 120.570 -0.278 0.000 2.337 12 I HA 0.268 4.438 4.170 0.000 0.000 0.291 12 I C -2.025 173.956 176.117 -0.228 0.000 1.046 12 I CA -3.125 57.897 61.300 -0.464 0.000 1.324 12 I CB 0.342 38.087 38.000 -0.426 0.000 1.409 12 I HN 0.261 nan 8.210 nan 0.000 0.494 13 P HA 0.290 nan 4.420 nan 0.000 0.284 13 P C -0.303 176.966 177.300 -0.051 0.000 1.253 13 P CA -0.364 62.697 63.100 -0.066 0.000 0.800 13 P CB 1.677 33.368 31.700 -0.015 0.000 0.961 14 L N 3.160 124.356 121.223 -0.044 0.000 3.218 14 L HA 0.323 4.663 4.340 0.000 0.000 0.279 14 L C 2.013 178.864 176.870 -0.032 0.000 1.287 14 L CA -0.310 54.506 54.840 -0.040 0.000 1.024 14 L CB -0.178 41.848 42.059 -0.055 0.000 1.409 14 L HN 0.334 nan 8.230 nan 0.000 0.580 15 R N -1.907 118.581 120.500 -0.020 0.000 2.236 15 R HA -0.006 4.334 4.340 0.000 0.000 0.208 15 R C 0.439 176.731 176.300 -0.013 0.000 1.036 15 R CA 0.728 56.818 56.100 -0.016 0.000 1.001 15 R CB -0.109 30.186 30.300 -0.009 0.000 0.896 15 R HN 0.114 nan 8.270 nan 0.000 0.464 16 D N 1.316 121.711 120.400 -0.007 0.000 2.349 16 D HA 0.078 4.718 4.640 0.000 0.000 0.224 16 D C 1.270 177.560 176.300 -0.017 0.000 1.029 16 D CA 0.766 54.763 54.000 -0.005 0.000 0.879 16 D CB 0.571 41.376 40.800 0.009 0.000 0.906 16 D HN 0.434 nan 8.370 nan 0.000 0.528 17 A N 0.186 122.987 122.820 -0.031 0.000 2.208 17 A HA -0.017 4.303 4.320 0.000 0.000 0.209 17 A C 1.935 179.488 177.584 -0.051 0.000 1.161 17 A CA 0.207 52.215 52.037 -0.049 0.000 0.782 17 A CB -0.128 18.830 19.000 -0.070 0.000 0.816 17 A HN 0.058 nan 8.150 nan 0.000 0.477 18 R N -0.600 119.878 120.500 -0.037 0.000 2.276 18 R HA 0.095 4.435 4.340 0.000 0.000 0.203 18 R C 2.058 178.344 176.300 -0.024 0.000 1.017 18 R CA 0.741 56.822 56.100 -0.032 0.000 1.010 18 R CB -0.147 30.139 30.300 -0.023 0.000 0.900 18 R HN 0.477 nan 8.270 nan 0.000 0.469 19 A N 1.096 123.903 122.820 -0.022 0.000 2.016 19 A HA -0.086 4.234 4.320 0.000 0.000 0.217 19 A C 0.928 178.499 177.584 -0.021 0.000 1.162 19 A CA 0.429 52.456 52.037 -0.016 0.000 0.662 19 A CB 0.027 19.020 19.000 -0.012 0.000 0.812 19 A HN 0.159 nan 8.150 nan 0.000 0.450 20 E N 1.121 121.299 120.200 -0.035 0.000 2.331 20 E HA 0.328 4.678 4.350 0.000 0.000 0.272 20 E C -2.501 174.066 176.600 -0.055 0.000 1.036 20 E CA -2.696 53.674 56.400 -0.049 0.000 0.864 20 E CB 0.565 30.222 29.700 -0.072 0.000 1.035 20 E HN 0.142 nan 8.360 nan 0.000 0.408 21 P HA -0.101 nan 4.420 nan 0.000 0.261 21 P C -0.028 177.240 177.300 -0.054 0.000 1.173 21 P CA 0.229 63.323 63.100 -0.009 0.000 0.760 21 P CB 0.570 32.301 31.700 0.053 0.000 0.783 22 N N 2.347 121.057 118.700 0.018 0.000 2.132 22 N HA -0.212 4.528 4.740 0.000 0.000 0.191 22 N C 1.556 177.062 175.510 -0.007 0.000 1.015 22 N CA 1.448 54.498 53.050 0.001 0.000 0.864 22 N CB -0.638 37.863 38.487 0.024 0.000 1.006 22 N HN 0.692 nan 8.380 nan 0.000 0.430 23 H N -0.067 118.978 119.070 -0.042 0.000 2.563 23 H HA 0.152 4.708 4.556 0.000 0.000 0.272 23 H C 0.273 175.567 175.328 -0.057 0.000 1.005 23 H CA 0.578 56.601 56.048 -0.040 0.000 1.171 23 H CB 0.012 29.764 29.762 -0.017 0.000 1.351 23 H HN 0.178 nan 8.280 nan 0.000 0.602 24 K N 0.393 120.533 120.400 -0.433 0.000 2.533 24 K HA 0.237 4.558 4.320 0.000 0.000 0.202 24 K C 1.615 178.042 176.600 -0.287 0.000 1.096 24 K CA -0.310 55.747 56.287 -0.383 0.000 1.056 24 K CB 0.919 33.149 32.500 -0.450 0.000 0.890 24 K HN 0.039 nan 8.250 nan 0.000 0.552 25 R N 1.022 121.369 120.500 -0.255 0.000 2.103 25 R HA -0.143 4.197 4.340 0.000 0.000 0.242 25 R C 2.256 178.369 176.300 -0.311 0.000 1.142 25 R CA 1.745 57.708 56.100 -0.229 0.000 0.960 25 R CB -0.441 29.752 30.300 -0.179 0.000 0.858 25 R HN 0.183 nan 8.270 nan 0.000 0.439 26 A N 1.710 124.224 122.820 -0.511 0.000 1.917 26 A HA -0.255 4.065 4.320 0.000 0.000 0.219 26 A C 1.478 178.725 177.584 -0.561 0.000 1.182 26 A CA 2.219 53.764 52.037 -0.820 0.000 0.633 26 A CB -0.537 17.383 19.000 -1.800 0.000 0.819 26 A HN 0.280 nan 8.150 nan 0.000 0.448 27 D N -0.740 119.438 120.400 -0.370 0.000 2.097 27 D HA -0.111 4.529 4.640 0.000 0.000 0.197 27 D C 1.936 178.201 176.300 -0.058 0.000 0.984 27 D CA 1.591 55.551 54.000 -0.068 0.000 0.826 27 D CB -0.177 40.619 40.800 -0.006 0.000 0.973 27 D HN 0.347 nan 8.370 nan 0.000 0.460 28 K N 0.854 121.193 120.400 -0.101 0.000 2.148 28 K HA 0.052 4.372 4.320 0.000 0.000 0.204 28 K C 1.749 178.314 176.600 -0.059 0.000 1.050 28 K CA 1.090 57.336 56.287 -0.067 0.000 0.942 28 K CB -0.491 31.963 32.500 -0.077 0.000 0.724 28 K HN 0.086 nan 8.250 nan 0.000 0.446 29 A N 0.235 122.997 122.820 -0.096 0.000 1.877 29 A HA -0.168 4.152 4.320 0.000 0.000 0.216 29 A C 2.157 179.721 177.584 -0.035 0.000 1.186 29 A CA 1.942 53.931 52.037 -0.079 0.000 0.620 29 A CB -0.566 18.358 19.000 -0.127 0.000 0.822 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 M N -0.110 119.481 119.600 -0.014 0.000 2.202 30 M HA -0.076 4.404 4.480 0.000 0.000 0.262 30 M C 1.775 178.095 176.300 0.034 0.000 1.063 30 M CA 1.341 56.666 55.300 0.042 0.000 1.097 30 M CB -0.617 32.054 32.600 0.118 0.000 1.382 30 M HN 0.474 nan 8.290 nan 0.000 0.413 31 I N -1.332 119.252 120.570 0.022 0.000 2.193 31 I HA -0.299 3.871 4.170 0.000 0.000 0.240 31 I C 2.040 178.175 176.117 0.030 0.000 1.084 31 I CA 0.974 62.288 61.300 0.024 0.000 1.365 31 I CB -0.543 37.467 38.000 0.016 0.000 1.064 31 I HN 0.217 nan 8.210 nan 0.000 0.410 32 L N 0.685 121.923 121.223 0.024 0.000 2.089 32 L HA -0.277 4.063 4.340 0.000 0.000 0.213 32 L C 2.557 179.471 176.870 0.073 0.000 1.079 32 L CA 1.643 56.510 54.840 0.044 0.000 0.758 32 L CB -0.597 41.476 42.059 0.023 0.000 0.891 32 L HN 0.278 nan 8.230 nan 0.000 0.433 33 I N -0.578 120.016 120.570 0.040 0.000 2.142 33 I HA -0.317 3.853 4.170 0.000 0.000 0.240 33 I C 2.857 179.020 176.117 0.076 0.000 1.078 33 I CA 1.309 62.632 61.300 0.039 0.000 1.343 33 I CB -0.386 37.616 38.000 0.004 0.000 1.046 33 I HN 0.249 nan 8.210 nan 0.000 0.405 34 R N 1.215 121.745 120.500 0.050 0.000 2.105 34 R HA -0.204 4.136 4.340 0.000 0.000 0.239 34 R C 2.026 178.364 176.300 0.064 0.000 1.135 34 R CA 1.718 57.842 56.100 0.039 0.000 0.967 34 R CB -0.094 30.220 30.300 0.023 0.000 0.861 34 R HN 0.448 nan 8.270 nan 0.000 0.442 35 E N -1.073 119.176 120.200 0.082 0.000 2.152 35 E HA -0.192 4.158 4.350 0.000 0.000 0.192 35 E C 1.878 178.559 176.600 0.134 0.000 0.983 35 E CA 0.670 57.120 56.400 0.083 0.000 0.818 35 E CB -0.184 29.556 29.700 0.067 0.000 0.758 35 E HN 0.475 nan 8.360 nan 0.000 0.467 36 H N 1.361 120.492 119.070 0.101 0.000 2.299 36 H HA -0.035 4.521 4.556 0.000 0.000 0.302 36 H C 2.207 177.702 175.328 0.278 0.000 1.078 36 H CA 1.172 57.345 56.048 0.208 0.000 1.323 36 H CB -0.023 29.828 29.762 0.148 0.000 1.381 36 H HN 0.106 nan 8.280 nan 0.000 0.498 37 L N 0.387 121.811 121.223 0.335 0.000 2.012 37 L HA -0.188 4.152 4.340 0.000 0.000 0.210 37 L C 3.125 180.124 176.870 0.215 0.000 1.073 37 L CA 1.208 56.187 54.840 0.231 0.000 0.748 37 L CB -0.628 41.410 42.059 -0.034 0.000 0.891 37 L HN 0.273 nan 8.230 nan 0.000 0.431 38 A N -0.023 122.865 122.820 0.114 0.000 1.933 38 A HA -0.257 4.063 4.320 0.000 0.000 0.218 38 A C 2.422 180.048 177.584 0.070 0.000 1.175 38 A CA 2.091 54.174 52.037 0.077 0.000 0.628 38 A CB -0.442 18.578 19.000 0.034 0.000 0.814 38 A HN 0.401 nan 8.150 nan 0.000 0.444 39 K N -1.249 119.168 120.400 0.027 0.000 2.007 39 K HA -0.160 4.160 4.320 0.000 0.000 0.206 39 K C 1.826 178.333 176.600 -0.156 0.000 1.047 39 K CA 1.321 57.541 56.287 -0.112 0.000 0.937 39 K CB -0.400 31.955 32.500 -0.243 0.000 0.718 39 K HN 0.619 nan 8.250 nan 0.000 0.438 40 H N -1.268 117.800 119.070 -0.004 0.000 2.524 40 H HA -0.050 4.506 4.556 0.000 0.000 0.282 40 H C 0.772 176.072 175.328 -0.047 0.000 1.016 40 H CA 0.927 56.960 56.048 -0.025 0.000 1.270 40 H CB 0.222 29.956 29.762 -0.047 0.000 1.394 40 H HN 0.217 nan 8.280 nan 0.000 0.568 41 F N 0.125 120.108 119.950 0.055 0.000 2.661 41 F HA 0.161 4.688 4.527 0.000 0.000 0.306 41 F C 0.800 176.600 175.800 -0.001 0.000 1.094 41 F CA -0.232 57.789 58.000 0.035 0.000 1.254 41 F CB 0.469 39.491 39.000 0.038 0.000 1.040 41 F HN -0.250 nan 8.300 nan 0.000 0.562 42 S N 0.722 116.482 115.700 0.100 0.000 3.608 42 S HA -0.097 4.373 4.470 0.000 0.000 0.382 42 S C -0.188 174.441 174.600 0.048 0.000 0.945 42 S CA 0.404 58.626 58.200 0.037 0.000 1.256 42 S CB -1.846 61.356 63.200 0.003 0.000 0.913 42 S HN 0.109 nan 8.310 nan 0.000 0.518 43 V N -0.643 119.304 119.914 0.055 0.000 3.167 43 V HA 0.572 4.692 4.120 0.000 0.000 0.310 43 V C -0.121 175.979 176.094 0.010 0.000 1.207 43 V CA -1.307 61.010 62.300 0.027 0.000 1.059 43 V CB 1.670 33.507 31.823 0.023 0.000 1.079 43 V HN 0.236 nan 8.190 nan 0.000 0.446 44 D N 0.433 120.830 120.400 -0.006 0.000 2.304 44 D HA 0.300 4.940 4.640 0.000 0.000 0.247 44 D C 1.075 177.368 176.300 -0.011 0.000 1.089 44 D CA -0.185 53.809 54.000 -0.009 0.000 0.910 44 D CB 1.501 42.294 40.800 -0.013 0.000 1.199 44 D HN 0.636 nan 8.370 nan 0.000 0.426 45 E N 0.785 120.981 120.200 -0.006 0.000 2.209 45 E HA -0.158 4.192 4.350 0.000 0.000 0.196 45 E C 0.713 177.306 176.600 -0.012 0.000 0.993 45 E CA 0.885 57.283 56.400 -0.004 0.000 0.819 45 E CB 0.127 29.829 29.700 0.003 0.000 0.745 45 E HN 0.511 nan 8.360 nan 0.000 0.477 46 D N 0.684 121.075 120.400 -0.014 0.000 2.312 46 D HA -0.064 4.576 4.640 0.000 0.000 0.211 46 D C 1.514 177.797 176.300 -0.028 0.000 0.964 46 D CA 0.708 54.698 54.000 -0.017 0.000 0.877 46 D CB 0.119 40.911 40.800 -0.013 0.000 0.924 46 D HN 0.130 nan 8.370 nan 0.000 0.515 47 A N 0.867 123.665 122.820 -0.037 0.000 2.275 47 A HA 0.216 4.536 4.320 0.000 0.000 0.212 47 A C 0.991 178.525 177.584 -0.083 0.000 1.201 47 A CA -0.161 51.840 52.037 -0.059 0.000 0.843 47 A CB 0.281 19.244 19.000 -0.062 0.000 0.873 47 A HN 0.046 nan 8.150 nan 0.000 0.492 48 V N 1.438 121.311 119.914 -0.067 0.000 2.432 48 V HA 0.269 4.389 4.120 0.000 0.000 0.271 48 V C 0.469 176.521 176.094 -0.070 0.000 1.046 48 V CA -0.444 61.805 62.300 -0.085 0.000 0.945 48 V CB 0.901 32.685 31.823 -0.065 0.000 0.992 48 V HN 0.477 nan 8.190 nan 0.000 0.471 49 R N 5.794 126.245 120.500 -0.083 0.000 2.288 49 R HA 0.491 4.831 4.340 0.000 0.000 0.326 49 R C -1.258 175.013 176.300 -0.047 0.000 0.959 49 R CA -0.633 55.434 56.100 -0.054 0.000 0.834 49 R CB 0.784 31.056 30.300 -0.046 0.000 1.157 49 R HN 0.707 nan 8.270 nan 0.000 0.470 50 L N 4.144 125.349 121.223 -0.030 0.000 2.260 50 L HA 0.220 4.560 4.340 0.000 0.000 0.289 50 L C 0.229 177.093 176.870 -0.010 0.000 1.057 50 L CA -0.641 54.186 54.840 -0.021 0.000 0.811 50 L CB 1.113 43.168 42.059 -0.006 0.000 1.184 50 L HN 0.604 nan 8.230 nan 0.000 0.429 51 D N 5.064 125.458 120.400 -0.009 0.000 2.414 51 D HA 0.069 4.709 4.640 0.000 0.000 0.242 51 D C -1.574 174.726 176.300 0.001 0.000 1.129 51 D CA -1.126 52.872 54.000 -0.003 0.000 0.885 51 D CB 1.307 42.107 40.800 0.001 0.000 1.198 51 D HN 0.238 nan 8.370 nan 0.000 0.437 52 P HA -0.192 nan 4.420 nan 0.000 0.219 52 P C 1.055 178.358 177.300 0.006 0.000 1.144 52 P CA 1.257 64.354 63.100 -0.006 0.000 0.806 52 P CB -0.006 31.684 31.700 -0.018 0.000 0.771 53 S N -1.139 114.566 115.700 0.008 0.000 2.383 53 S HA -0.173 4.297 4.470 0.000 0.000 0.229 53 S C 1.903 176.518 174.600 0.025 0.000 1.030 53 S CA 1.151 59.360 58.200 0.014 0.000 1.002 53 S CB -1.532 61.674 63.200 0.010 0.000 0.829 53 S HN 0.125 nan 8.310 nan 0.000 0.467 54 I N 2.297 122.882 120.570 0.025 0.000 2.252 54 I HA -0.149 4.021 4.170 0.000 0.000 0.245 54 I C 2.825 178.987 176.117 0.075 0.000 1.102 54 I CA 1.440 62.761 61.300 0.035 0.000 1.385 54 I CB -0.652 37.360 38.000 0.021 0.000 1.064 54 I HN 0.343 nan 8.210 nan 0.000 0.414 55 N N 1.483 120.232 118.700 0.082 0.000 2.025 55 N HA -0.244 4.496 4.740 0.000 0.000 0.194 55 N C 1.729 177.362 175.510 0.205 0.000 1.044 55 N CA 1.903 55.042 53.050 0.148 0.000 0.851 55 N CB -0.127 38.385 38.487 0.042 0.000 1.036 55 N HN 0.298 nan 8.380 nan 0.000 0.422 56 E N -0.455 119.804 120.200 0.098 0.000 2.153 56 E HA -0.116 4.234 4.350 0.000 0.000 0.194 56 E C 1.891 178.567 176.600 0.125 0.000 0.988 56 E CA 1.010 57.470 56.400 0.101 0.000 0.811 56 E CB -0.202 29.521 29.700 0.039 0.000 0.746 56 E HN 0.522 nan 8.360 nan 0.000 0.466 57 A N 1.339 124.216 122.820 0.095 0.000 1.898 57 A HA -0.073 4.247 4.320 0.000 0.000 0.216 57 A C 2.355 179.982 177.584 0.072 0.000 1.181 57 A CA 1.593 53.669 52.037 0.066 0.000 0.620 57 A CB -0.493 18.531 19.000 0.039 0.000 0.819 57 A HN 0.295 nan 8.150 nan 0.000 0.442 58 A N -1.882 121.000 122.820 0.103 0.000 1.929 58 A HA -0.025 4.295 4.320 0.000 0.000 0.216 58 A C 1.636 179.224 177.584 0.006 0.000 1.176 58 A CA 1.011 53.069 52.037 0.036 0.000 0.628 58 A CB -0.661 18.352 19.000 0.023 0.000 0.816 58 A HN 0.697 nan 8.150 nan 0.000 0.444 59 W N -0.258 121.035 121.300 -0.011 0.000 3.388 59 W HA 0.460 5.120 4.660 -0.000 0.000 0.324 59 W C 2.107 178.622 176.519 -0.006 0.000 1.250 59 W CA -0.061 57.279 57.345 -0.008 0.000 1.809 59 W CB -0.133 29.323 29.460 -0.008 0.000 1.083 59 W HN 0.407 nan 8.180 nan 0.000 0.685 60 A N 1.038 123.959 122.820 0.168 0.000 1.892 60 A HA -0.199 4.121 4.320 0.000 0.000 0.218 60 A C 1.879 179.510 177.584 0.078 0.000 1.188 60 A CA 1.338 53.437 52.037 0.103 0.000 0.631 60 A CB -0.414 18.623 19.000 0.062 0.000 0.822 60 A HN 0.323 nan 8.150 nan 0.000 0.447 61 R N -0.744 119.786 120.500 0.049 0.000 2.568 61 R HA 0.396 4.736 4.340 0.000 0.000 0.288 61 R C 0.692 177.012 176.300 0.034 0.000 1.077 61 R CA 0.356 56.475 56.100 0.031 0.000 1.102 61 R CB -0.270 30.034 30.300 0.006 0.000 1.278 61 R HN 0.746 nan 8.270 nan 0.000 0.560 62 G N 0.960 109.808 108.800 0.079 0.000 2.610 62 G HA2 -0.287 3.673 3.960 0.000 0.000 0.304 62 G HA3 -0.287 3.673 3.960 0.000 0.000 0.304 62 G C -0.114 174.786 174.900 0.000 0.000 1.309 62 G CA -0.288 44.870 45.100 0.096 0.000 0.906 62 G HN 0.329 nan 8.290 nan 0.000 0.521 63 R N -0.112 120.368 120.500 -0.034 0.000 2.246 63 R HA 0.380 4.720 4.340 0.000 0.000 0.199 63 R C 2.484 178.628 176.300 -0.260 0.000 0.984 63 R CA 1.720 57.639 56.100 -0.302 0.000 1.015 63 R CB -0.278 29.941 30.300 -0.134 0.000 0.930 63 R HN 0.927 nan 8.270 nan 0.000 0.475 64 A N -0.107 122.641 122.820 -0.120 0.000 2.303 64 A HA 0.179 4.499 4.320 0.000 0.000 0.217 64 A C 0.017 177.549 177.584 -0.086 0.000 1.205 64 A CA -0.120 51.863 52.037 -0.090 0.000 0.875 64 A CB 0.379 19.368 19.000 -0.020 0.000 0.910 64 A HN 0.167 nan 8.150 nan 0.000 0.501 65 N N 1.463 120.110 118.700 -0.087 0.000 3.012 65 N HA 0.167 4.907 4.740 0.000 0.000 0.270 65 N C -1.090 174.370 175.510 -0.084 0.000 1.469 65 N CA 0.103 53.113 53.050 -0.067 0.000 0.928 65 N CB 1.033 39.499 38.487 -0.035 0.000 1.219 65 N HN 0.068 nan 8.380 nan 0.000 0.492 66 T N 2.401 116.888 114.554 -0.111 0.000 2.856 66 T HA 0.286 4.636 4.350 0.000 0.000 0.292 66 T C -1.957 172.699 174.700 -0.073 0.000 0.980 66 T CA -0.927 61.103 62.100 -0.115 0.000 1.091 66 T CB 1.203 69.977 68.868 -0.156 0.000 0.936 66 T HN 0.243 nan 8.240 nan 0.000 0.503 67 P HA 0.096 nan 4.420 nan 0.000 0.268 67 P C 0.862 178.135 177.300 -0.044 0.000 1.204 67 P CA -0.215 62.860 63.100 -0.041 0.000 0.768 67 P CB 0.763 32.444 31.700 -0.031 0.000 0.842 68 S N 2.240 117.918 115.700 -0.037 0.000 2.440 68 S HA -0.103 4.367 4.470 0.000 0.000 0.238 68 S C 0.735 175.311 174.600 -0.039 0.000 1.010 68 S CA 0.894 59.073 58.200 -0.035 0.000 0.972 68 S CB -0.312 62.872 63.200 -0.027 0.000 0.774 68 S HN 0.505 nan 8.310 nan 0.000 0.501 69 K N -0.381 119.994 120.400 -0.040 0.000 2.399 69 K HA 0.782 5.102 4.320 0.000 0.000 0.260 69 K C -1.517 175.052 176.600 -0.051 0.000 1.049 69 K CA -0.905 55.352 56.287 -0.050 0.000 0.890 69 K CB 2.136 34.611 32.500 -0.041 0.000 1.430 69 K HN 0.165 nan 8.250 nan 0.000 0.459 70 I N 0.996 121.529 120.570 -0.062 0.000 2.750 70 I HA 0.163 4.333 4.170 0.000 0.000 0.283 70 I C -1.603 174.479 176.117 -0.059 0.000 1.464 70 I CA -0.394 60.875 61.300 -0.053 0.000 1.093 70 I CB 1.243 39.213 38.000 -0.050 0.000 1.417 70 I HN 0.499 nan 8.210 nan 0.000 0.424 71 R N 5.344 125.823 120.500 -0.037 0.000 2.438 71 R HA 0.680 5.020 4.340 0.000 0.000 0.287 71 R C -1.011 175.277 176.300 -0.021 0.000 1.077 71 R CA -0.460 55.624 56.100 -0.027 0.000 1.034 71 R CB 1.824 32.117 30.300 -0.012 0.000 0.993 71 R HN 0.358 nan 8.270 nan 0.000 0.459 72 V N 3.024 122.930 119.914 -0.013 0.000 2.851 72 V HA 0.338 4.458 4.120 0.000 0.000 0.307 72 V C -1.116 174.990 176.094 0.019 0.000 1.129 72 V CA -0.901 61.395 62.300 -0.008 0.000 0.932 72 V CB 2.099 33.904 31.823 -0.030 0.000 1.024 72 V HN 0.736 nan 8.190 nan 0.000 0.426 73 R N 4.607 125.118 120.500 0.017 0.000 2.255 73 R HA 0.829 5.169 4.340 0.000 0.000 0.326 73 R C -0.610 175.700 176.300 0.017 0.000 0.986 73 R CA 0.111 56.236 56.100 0.041 0.000 0.847 73 R CB 1.337 31.660 30.300 0.038 0.000 1.111 73 R HN 0.905 nan 8.270 nan 0.000 0.452 74 A N 3.096 125.939 122.820 0.038 0.000 2.414 74 A HA 0.801 5.121 4.320 0.000 0.000 0.306 74 A C -1.342 176.294 177.584 0.085 0.000 1.054 74 A CA -0.657 51.330 52.037 -0.084 0.000 0.724 74 A CB 1.878 20.568 19.000 -0.517 0.000 1.267 74 A HN 0.812 nan 8.150 nan 0.000 0.418 75 A N 1.523 124.395 122.820 0.086 0.000 2.350 75 A HA 0.829 5.149 4.320 0.000 0.000 0.324 75 A C -0.119 177.613 177.584 0.248 0.000 1.118 75 A CA -0.679 51.509 52.037 0.252 0.000 0.783 75 A CB 0.992 20.175 19.000 0.304 0.000 1.236 75 A HN 0.978 nan 8.150 nan 0.000 0.457 76 R N 1.448 122.157 120.500 0.348 0.000 2.494 76 R HA 0.750 5.090 4.340 0.000 0.000 0.305 76 R C -1.236 175.251 176.300 0.311 0.000 0.959 76 R CA -0.354 55.883 56.100 0.227 0.000 0.864 76 R CB 0.753 31.245 30.300 0.319 0.000 1.159 76 R HN 0.977 nan 8.270 nan 0.000 0.446 77 F N -0.118 119.872 119.950 0.066 0.000 3.250 77 F HA 0.516 5.043 4.527 0.000 0.000 0.326 77 F C -1.116 174.704 175.800 0.033 0.000 1.154 77 F CA -1.013 57.014 58.000 0.046 0.000 0.870 77 F CB 0.587 39.609 39.000 0.037 0.000 1.476 77 F HN 0.755 nan 8.300 nan 0.000 0.491 78 E N -0.022 120.397 120.200 0.364 0.000 8.933 78 E HA -0.176 4.174 4.350 0.000 0.000 0.476 78 E C 0.343 176.999 176.600 0.093 0.000 1.294 78 E CA 0.763 57.289 56.400 0.210 0.000 2.268 78 E CB 0.075 29.865 29.700 0.150 0.000 1.014 78 E HN 0.861 nan 8.360 nan 0.000 0.263 79 E N 1.694 121.938 120.200 0.073 0.000 2.049 79 E HA -0.263 4.087 4.350 0.000 0.000 0.198 79 E C 1.671 178.286 176.600 0.025 0.000 1.007 79 E CA 1.976 58.403 56.400 0.044 0.000 0.809 79 E CB -0.234 29.489 29.700 0.038 0.000 0.749 79 E HN 0.525 nan 8.360 nan 0.000 0.450 80 E N 1.739 121.947 120.200 0.013 0.000 2.216 80 E HA -0.021 4.329 4.350 0.000 0.000 0.192 80 E C 0.352 176.945 176.600 -0.011 0.000 0.988 80 E CA 0.995 57.395 56.400 -0.000 0.000 0.834 80 E CB -0.095 29.601 29.700 -0.006 0.000 0.772 80 E HN 0.306 nan 8.360 nan 0.000 0.479 81 G N 1.673 110.459 108.800 -0.023 0.000 3.322 81 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 81 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 81 G C -0.809 174.035 174.900 -0.093 0.000 1.015 81 G CA 0.054 45.128 45.100 -0.044 0.000 0.826 81 G HN 0.386 nan 8.290 nan 0.000 0.538 82 E N 0.108 120.197 120.200 -0.186 0.000 2.416 82 E HA 0.854 5.204 4.350 0.000 0.000 0.280 82 E C -0.413 175.970 176.600 -0.362 0.000 1.055 82 E CA -0.424 55.834 56.400 -0.237 0.000 0.825 82 E CB 0.963 30.521 29.700 -0.236 0.000 1.312 82 E HN 2.037 nan 8.360 nan 0.000 0.452 83 A N 1.958 124.606 122.820 -0.286 0.000 2.335 83 A HA 0.691 5.011 4.320 0.000 0.000 0.304 83 A C -0.829 176.605 177.584 -0.250 0.000 1.118 83 A CA -0.759 51.100 52.037 -0.297 0.000 0.757 83 A CB 0.495 19.318 19.000 -0.295 0.000 1.188 83 A HN 0.593 nan 8.150 nan 0.000 0.460 84 I N 3.178 123.635 120.570 -0.189 0.000 2.353 84 I HA 0.436 4.606 4.170 0.000 0.000 0.293 84 I C -0.517 175.564 176.117 -0.060 0.000 0.992 84 I CA -0.399 60.863 61.300 -0.064 0.000 1.268 84 I CB 1.556 39.604 38.000 0.081 0.000 1.387 84 I HN 0.373 nan 8.210 nan 0.000 0.478 85 V N 5.691 125.562 119.914 -0.071 0.000 3.074 85 V HA 0.620 4.740 4.120 0.000 0.000 0.314 85 V C -0.581 175.493 176.094 -0.033 0.000 1.117 85 V CA -0.613 61.641 62.300 -0.077 0.000 1.014 85 V CB 2.243 33.989 31.823 -0.129 0.000 1.057 85 V HN 0.915 nan 8.190 nan 0.000 0.438 86 E N 1.164 121.350 120.200 -0.024 0.000 2.416 86 E HA 0.766 5.116 4.350 0.000 0.000 0.280 86 E C -0.710 175.887 176.600 -0.004 0.000 1.055 86 E CA -0.857 55.538 56.400 -0.007 0.000 0.825 86 E CB 1.758 31.460 29.700 0.004 0.000 1.312 86 E HN 0.900 nan 8.360 nan 0.000 0.452 87 A N 0.683 123.504 122.820 0.001 0.000 2.325 87 A HA 0.525 4.845 4.320 0.000 0.000 0.260 87 A C 0.033 177.621 177.584 0.006 0.000 1.133 87 A CA 0.710 52.749 52.037 0.003 0.000 0.801 87 A CB 0.100 19.104 19.000 0.007 0.000 1.092 87 A HN 0.773 nan 8.150 nan 0.000 0.504 88 E N 0.000 120.204 120.200 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 0.009 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440