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 3ccv_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 0.000 176.705 176.600 0.174 0.000 1.382 7 E CA 0.000 56.530 56.400 0.217 0.000 0.976 7 E CB 0.000 29.786 29.700 0.143 0.000 0.812 8 R N 1.021 121.658 120.500 0.227 0.000 2.765 8 R HA 0.507 4.847 4.340 0.000 0.000 0.277 8 R C -1.971 174.440 176.300 0.186 0.000 1.028 8 R CA -0.852 55.346 56.100 0.165 0.000 0.860 8 R CB 0.884 31.249 30.300 0.109 0.000 1.270 8 R HN 0.170 nan 8.270 nan 0.000 0.484 9 V N 2.041 122.025 119.914 0.118 0.000 2.370 9 V HA 0.505 4.625 4.120 0.000 0.000 0.279 9 V C -0.338 175.810 176.094 0.091 0.000 1.029 9 V CA -0.533 61.823 62.300 0.093 0.000 0.870 9 V CB 1.425 33.280 31.823 0.053 0.000 0.984 9 V HN 0.509 nan 8.190 nan 0.000 0.451 10 V N 3.480 123.454 119.914 0.099 0.000 2.769 10 V HA 0.517 4.637 4.120 0.000 0.000 0.312 10 V C 0.102 176.196 176.094 0.000 0.000 1.061 10 V CA -0.568 61.777 62.300 0.076 0.000 0.931 10 V CB 2.563 34.494 31.823 0.179 0.000 1.010 10 V HN 0.866 nan 8.190 nan 0.000 0.433 11 T N 5.367 119.899 114.554 -0.036 0.000 2.801 11 T HA 0.509 4.859 4.350 0.000 0.000 0.306 11 T C -0.193 174.399 174.700 -0.180 0.000 1.020 11 T CA -0.188 61.866 62.100 -0.078 0.000 0.948 11 T CB 0.085 68.926 68.868 -0.044 0.000 0.962 11 T HN 0.343 nan 8.240 nan 0.000 0.465 12 I N 6.165 126.577 120.570 -0.263 0.000 2.352 12 I HA 0.287 4.457 4.170 0.000 0.000 0.290 12 I C -2.157 173.826 176.117 -0.224 0.000 1.036 12 I CA -3.049 57.984 61.300 -0.445 0.000 1.336 12 I CB 0.583 38.323 38.000 -0.433 0.000 1.407 12 I HN 0.264 nan 8.210 nan 0.000 0.497 13 P HA 0.289 nan 4.420 nan 0.000 0.287 13 P C -0.272 176.995 177.300 -0.055 0.000 1.281 13 P CA -0.355 62.704 63.100 -0.069 0.000 0.781 13 P CB 1.533 33.222 31.700 -0.019 0.000 0.903 14 L N 3.839 125.032 121.223 -0.050 0.000 3.094 14 L HA 0.319 4.659 4.340 0.000 0.000 0.254 14 L C 2.178 179.027 176.870 -0.035 0.000 1.298 14 L CA -0.296 54.517 54.840 -0.044 0.000 1.050 14 L CB -0.313 41.712 42.059 -0.058 0.000 1.420 14 L HN 0.365 nan 8.230 nan 0.000 0.548 15 R N -1.035 119.452 120.500 -0.022 0.000 2.193 15 R HA -0.075 4.265 4.340 0.000 0.000 0.213 15 R C 0.523 176.815 176.300 -0.014 0.000 1.055 15 R CA 1.038 57.128 56.100 -0.017 0.000 0.995 15 R CB 0.028 30.323 30.300 -0.009 0.000 0.893 15 R HN 0.181 nan 8.270 nan 0.000 0.459 16 D N 1.212 121.607 120.400 -0.008 0.000 2.363 16 D HA 0.049 4.689 4.640 0.000 0.000 0.220 16 D C 1.363 177.652 176.300 -0.018 0.000 0.994 16 D CA 0.898 54.894 54.000 -0.006 0.000 0.890 16 D CB 0.479 41.285 40.800 0.009 0.000 0.906 16 D HN 0.436 nan 8.370 nan 0.000 0.530 17 A N 0.280 123.081 122.820 -0.032 0.000 2.206 17 A HA -0.059 4.261 4.320 0.000 0.000 0.211 17 A C 1.987 179.540 177.584 -0.053 0.000 1.158 17 A CA 0.343 52.349 52.037 -0.050 0.000 0.761 17 A CB -0.189 18.768 19.000 -0.072 0.000 0.801 17 A HN 0.082 nan 8.150 nan 0.000 0.473 18 R N -0.532 119.945 120.500 -0.039 0.000 2.235 18 R HA 0.034 4.374 4.340 0.000 0.000 0.213 18 R C 2.174 178.458 176.300 -0.026 0.000 1.059 18 R CA 0.828 56.908 56.100 -0.033 0.000 0.997 18 R CB -0.250 30.035 30.300 -0.024 0.000 0.884 18 R HN 0.483 nan 8.270 nan 0.000 0.462 19 A N 1.160 123.966 122.820 -0.023 0.000 2.015 19 A HA -0.116 4.204 4.320 0.000 0.000 0.219 19 A C 0.935 178.505 177.584 -0.022 0.000 1.163 19 A CA 0.591 52.618 52.037 -0.017 0.000 0.646 19 A CB -0.049 18.943 19.000 -0.012 0.000 0.806 19 A HN 0.179 nan 8.150 nan 0.000 0.448 20 E N 0.953 121.131 120.200 -0.038 0.000 2.266 20 E HA 0.352 4.702 4.350 0.000 0.000 0.277 20 E C -2.537 174.026 176.600 -0.061 0.000 1.018 20 E CA -2.811 53.557 56.400 -0.053 0.000 0.840 20 E CB 0.709 30.364 29.700 -0.075 0.000 1.082 20 E HN 0.126 nan 8.360 nan 0.000 0.395 21 P HA -0.105 nan 4.420 nan 0.000 0.261 21 P C -0.048 177.208 177.300 -0.073 0.000 1.173 21 P CA 0.142 63.227 63.100 -0.024 0.000 0.760 21 P CB 0.602 32.321 31.700 0.031 0.000 0.783 22 N N 2.736 121.441 118.700 0.008 0.000 2.049 22 N HA -0.231 4.509 4.740 0.000 0.000 0.198 22 N C 1.654 177.148 175.510 -0.027 0.000 1.030 22 N CA 1.753 54.800 53.050 -0.006 0.000 0.870 22 N CB -1.100 37.405 38.487 0.030 0.000 1.045 22 N HN 0.696 nan 8.380 nan 0.000 0.434 23 H N 0.304 119.347 119.070 -0.044 0.000 2.568 23 H HA 0.069 4.625 4.556 0.000 0.000 0.281 23 H C 0.140 175.432 175.328 -0.060 0.000 1.028 23 H CA 0.812 56.834 56.048 -0.043 0.000 1.199 23 H CB -0.121 29.630 29.762 -0.018 0.000 1.352 23 H HN 0.260 nan 8.280 nan 0.000 0.605 24 K N 0.295 120.429 120.400 -0.443 0.000 2.564 24 K HA 0.243 4.563 4.320 0.000 0.000 0.201 24 K C 1.563 177.989 176.600 -0.290 0.000 1.086 24 K CA -0.316 55.742 56.287 -0.381 0.000 1.062 24 K CB 0.944 33.173 32.500 -0.451 0.000 0.849 24 K HN 0.030 nan 8.250 nan 0.000 0.529 25 R N 1.081 121.424 120.500 -0.262 0.000 2.083 25 R HA -0.127 4.213 4.340 0.000 0.000 0.237 25 R C 2.283 178.397 176.300 -0.309 0.000 1.137 25 R CA 1.787 57.748 56.100 -0.232 0.000 0.951 25 R CB -0.415 29.775 30.300 -0.183 0.000 0.851 25 R HN 0.216 nan 8.270 nan 0.000 0.434 26 A N 1.725 124.241 122.820 -0.507 0.000 1.927 26 A HA -0.281 4.039 4.320 0.000 0.000 0.220 26 A C 1.496 178.768 177.584 -0.520 0.000 1.185 26 A CA 2.326 53.886 52.037 -0.796 0.000 0.639 26 A CB -0.630 17.288 19.000 -1.803 0.000 0.820 26 A HN 0.293 nan 8.150 nan 0.000 0.451 27 D N -0.732 119.462 120.400 -0.343 0.000 2.084 27 D HA -0.122 4.518 4.640 0.000 0.000 0.194 27 D C 1.933 178.201 176.300 -0.054 0.000 0.990 27 D CA 1.662 55.627 54.000 -0.060 0.000 0.826 27 D CB -0.238 40.556 40.800 -0.009 0.000 0.971 27 D HN 0.361 nan 8.370 nan 0.000 0.453 28 K N 0.819 121.162 120.400 -0.094 0.000 2.147 28 K HA 0.004 4.324 4.320 0.000 0.000 0.205 28 K C 1.747 178.314 176.600 -0.055 0.000 1.049 28 K CA 1.178 57.427 56.287 -0.063 0.000 0.936 28 K CB -0.539 31.916 32.500 -0.074 0.000 0.722 28 K HN 0.097 nan 8.250 nan 0.000 0.446 29 A N 0.329 123.094 122.820 -0.092 0.000 1.851 29 A HA -0.196 4.124 4.320 0.000 0.000 0.216 29 A C 2.181 179.746 177.584 -0.032 0.000 1.195 29 A CA 2.080 54.071 52.037 -0.076 0.000 0.622 29 A CB -0.671 18.254 19.000 -0.124 0.000 0.831 29 A HN 0.365 nan 8.150 nan 0.000 0.444 30 M N -0.013 119.581 119.600 -0.011 0.000 2.108 30 M HA -0.146 4.334 4.480 0.000 0.000 0.257 30 M C 1.860 178.181 176.300 0.035 0.000 1.071 30 M CA 1.522 56.849 55.300 0.045 0.000 1.093 30 M CB -0.695 31.978 32.600 0.122 0.000 1.345 30 M HN 0.477 nan 8.290 nan 0.000 0.403 31 I N -1.162 119.423 120.570 0.025 0.000 2.202 31 I HA -0.336 3.834 4.170 0.000 0.000 0.242 31 I C 2.122 178.258 176.117 0.032 0.000 1.091 31 I CA 1.154 62.470 61.300 0.026 0.000 1.368 31 I CB -0.586 37.424 38.000 0.017 0.000 1.058 31 I HN 0.261 nan 8.210 nan 0.000 0.410 32 L N 0.560 121.798 121.223 0.025 0.000 2.043 32 L HA -0.271 4.069 4.340 0.000 0.000 0.212 32 L C 2.564 179.478 176.870 0.073 0.000 1.075 32 L CA 1.630 56.496 54.840 0.044 0.000 0.752 32 L CB -0.559 41.513 42.059 0.021 0.000 0.891 32 L HN 0.259 nan 8.230 nan 0.000 0.432 33 I N -0.547 120.046 120.570 0.040 0.000 2.142 33 I HA -0.335 3.835 4.170 0.000 0.000 0.240 33 I C 2.858 179.022 176.117 0.077 0.000 1.078 33 I CA 1.391 62.714 61.300 0.038 0.000 1.343 33 I CB -0.392 37.611 38.000 0.005 0.000 1.046 33 I HN 0.257 nan 8.210 nan 0.000 0.405 34 R N 1.173 121.704 120.500 0.052 0.000 2.105 34 R HA -0.206 4.134 4.340 0.000 0.000 0.239 34 R C 2.045 178.384 176.300 0.065 0.000 1.135 34 R CA 1.738 57.863 56.100 0.042 0.000 0.967 34 R CB -0.098 30.218 30.300 0.027 0.000 0.861 34 R HN 0.449 nan 8.270 nan 0.000 0.442 35 E N -0.955 119.295 120.200 0.083 0.000 2.072 35 E HA -0.202 4.148 4.350 0.000 0.000 0.190 35 E C 1.958 178.639 176.600 0.134 0.000 0.982 35 E CA 0.809 57.260 56.400 0.085 0.000 0.803 35 E CB -0.260 29.483 29.700 0.071 0.000 0.755 35 E HN 0.467 nan 8.360 nan 0.000 0.453 36 H N 1.415 120.544 119.070 0.099 0.000 2.293 36 H HA -0.078 4.478 4.556 0.000 0.000 0.300 36 H C 2.187 177.678 175.328 0.271 0.000 1.082 36 H CA 1.322 57.489 56.048 0.199 0.000 1.308 36 H CB -0.078 29.771 29.762 0.145 0.000 1.375 36 H HN 0.109 nan 8.280 nan 0.000 0.495 37 L N 0.308 121.731 121.223 0.334 0.000 2.083 37 L HA -0.157 4.183 4.340 0.000 0.000 0.209 37 L C 3.117 180.113 176.870 0.210 0.000 1.083 37 L CA 1.068 56.050 54.840 0.236 0.000 0.752 37 L CB -0.551 41.495 42.059 -0.022 0.000 0.899 37 L HN 0.275 nan 8.230 nan 0.000 0.433 38 A N -0.358 122.533 122.820 0.119 0.000 1.933 38 A HA -0.214 4.106 4.320 0.000 0.000 0.218 38 A C 2.441 180.069 177.584 0.075 0.000 1.175 38 A CA 1.689 53.775 52.037 0.081 0.000 0.628 38 A CB -0.346 18.678 19.000 0.040 0.000 0.814 38 A HN 0.295 nan 8.150 nan 0.000 0.444 39 K N -1.055 119.367 120.400 0.036 0.000 2.005 39 K HA -0.134 4.186 4.320 0.000 0.000 0.206 39 K C 1.889 178.417 176.600 -0.120 0.000 1.044 39 K CA 1.236 57.468 56.287 -0.091 0.000 0.942 39 K CB -0.424 31.945 32.500 -0.217 0.000 0.727 39 K HN 0.632 nan 8.250 nan 0.000 0.439 40 H N -1.097 117.958 119.070 -0.026 0.000 2.456 40 H HA -0.098 4.458 4.556 0.000 0.000 0.296 40 H C 1.332 176.635 175.328 -0.042 0.000 1.079 40 H CA 1.125 57.148 56.048 -0.041 0.000 1.322 40 H CB 0.098 29.820 29.762 -0.068 0.000 1.388 40 H HN 0.184 nan 8.280 nan 0.000 0.538 41 F N 0.311 120.299 119.950 0.063 0.000 2.695 41 F HA 0.134 4.661 4.527 0.000 0.000 0.303 41 F C 0.900 176.703 175.800 0.006 0.000 1.091 41 F CA -0.079 57.946 58.000 0.041 0.000 1.300 41 F CB 0.387 39.415 39.000 0.046 0.000 1.071 41 F HN -0.221 nan 8.300 nan 0.000 0.578 42 S N 0.470 116.233 115.700 0.105 0.000 3.628 42 S HA -0.106 4.364 4.470 0.000 0.000 0.373 42 S C -0.212 174.419 174.600 0.052 0.000 0.968 42 S CA 0.341 58.565 58.200 0.041 0.000 1.215 42 S CB -1.845 61.359 63.200 0.007 0.000 0.912 42 S HN 0.078 nan 8.310 nan 0.000 0.495 43 V N -0.114 119.837 119.914 0.063 0.000 3.160 43 V HA 0.514 4.634 4.120 0.000 0.000 0.310 43 V C -0.061 176.042 176.094 0.015 0.000 1.181 43 V CA -1.258 61.062 62.300 0.033 0.000 1.047 43 V CB 1.875 33.717 31.823 0.032 0.000 1.068 43 V HN 0.244 nan 8.190 nan 0.000 0.441 44 D N 0.744 121.143 120.400 -0.002 0.000 2.341 44 D HA 0.236 4.876 4.640 0.000 0.000 0.245 44 D C 1.127 177.423 176.300 -0.008 0.000 1.106 44 D CA -0.159 53.837 54.000 -0.006 0.000 0.905 44 D CB 1.375 42.169 40.800 -0.011 0.000 1.202 44 D HN 0.634 nan 8.370 nan 0.000 0.426 45 E N 0.777 120.976 120.200 -0.002 0.000 2.160 45 E HA -0.208 4.142 4.350 0.000 0.000 0.195 45 E C 0.671 177.266 176.600 -0.009 0.000 0.991 45 E CA 1.227 57.627 56.400 -0.001 0.000 0.810 45 E CB -0.020 29.683 29.700 0.006 0.000 0.742 45 E HN 0.509 nan 8.360 nan 0.000 0.466 46 D N 0.964 121.357 120.400 -0.012 0.000 2.269 46 D HA -0.055 4.585 4.640 0.000 0.000 0.208 46 D C 1.585 177.868 176.300 -0.027 0.000 0.963 46 D CA 0.933 54.924 54.000 -0.016 0.000 0.864 46 D CB 0.007 40.799 40.800 -0.013 0.000 0.936 46 D HN 0.168 nan 8.370 nan 0.000 0.505 47 A N 0.472 123.270 122.820 -0.035 0.000 2.218 47 A HA 0.191 4.511 4.320 0.000 0.000 0.209 47 A C 0.786 178.325 177.584 -0.075 0.000 1.168 47 A CA -0.114 51.888 52.037 -0.058 0.000 0.804 47 A CB 0.077 19.041 19.000 -0.061 0.000 0.834 47 A HN 0.121 nan 8.150 nan 0.000 0.482 48 V N 1.315 121.194 119.914 -0.058 0.000 2.461 48 V HA 0.271 4.391 4.120 0.000 0.000 0.275 48 V C 0.476 176.535 176.094 -0.059 0.000 1.047 48 V CA -0.441 61.816 62.300 -0.071 0.000 0.955 48 V CB 0.952 32.743 31.823 -0.054 0.000 0.988 48 V HN 0.483 nan 8.190 nan 0.000 0.471 49 R N 5.789 126.248 120.500 -0.068 0.000 2.288 49 R HA 0.483 4.823 4.340 0.000 0.000 0.326 49 R C -1.302 174.975 176.300 -0.038 0.000 0.959 49 R CA -0.653 55.421 56.100 -0.044 0.000 0.834 49 R CB 0.834 31.112 30.300 -0.036 0.000 1.157 49 R HN 0.711 nan 8.270 nan 0.000 0.470 50 L N 4.230 125.438 121.223 -0.024 0.000 2.283 50 L HA 0.204 4.544 4.340 0.000 0.000 0.287 50 L C 0.240 177.105 176.870 -0.007 0.000 1.073 50 L CA -0.619 54.211 54.840 -0.016 0.000 0.822 50 L CB 0.994 43.052 42.059 -0.002 0.000 1.186 50 L HN 0.614 nan 8.230 nan 0.000 0.436 51 D N 5.314 125.710 120.400 -0.007 0.000 2.443 51 D HA 0.048 4.688 4.640 0.000 0.000 0.239 51 D C -1.525 174.775 176.300 0.001 0.000 1.136 51 D CA -1.065 52.934 54.000 -0.002 0.000 0.879 51 D CB 1.265 42.066 40.800 0.002 0.000 1.195 51 D HN 0.233 nan 8.370 nan 0.000 0.443 52 P HA -0.235 nan 4.420 nan 0.000 0.218 52 P C 1.149 178.452 177.300 0.005 0.000 1.147 52 P CA 1.570 64.666 63.100 -0.007 0.000 0.827 52 P CB -0.033 31.656 31.700 -0.018 0.000 0.778 53 S N -1.006 114.699 115.700 0.007 0.000 2.374 53 S HA -0.209 4.261 4.470 0.000 0.000 0.227 53 S C 1.905 176.520 174.600 0.025 0.000 1.037 53 S CA 1.363 59.572 58.200 0.014 0.000 1.024 53 S CB -1.656 61.550 63.200 0.009 0.000 0.861 53 S HN 0.126 nan 8.310 nan 0.000 0.456 54 I N 2.468 123.053 120.570 0.025 0.000 2.252 54 I HA -0.166 4.004 4.170 0.000 0.000 0.245 54 I C 2.833 178.995 176.117 0.075 0.000 1.102 54 I CA 1.531 62.851 61.300 0.034 0.000 1.385 54 I CB -0.651 37.361 38.000 0.021 0.000 1.064 54 I HN 0.350 nan 8.210 nan 0.000 0.414 55 N N 1.359 120.108 118.700 0.081 0.000 2.069 55 N HA -0.235 4.505 4.740 0.000 0.000 0.191 55 N C 1.724 177.351 175.510 0.196 0.000 1.031 55 N CA 1.785 54.922 53.050 0.145 0.000 0.852 55 N CB -0.081 38.431 38.487 0.042 0.000 1.018 55 N HN 0.322 nan 8.380 nan 0.000 0.423 56 E N -0.609 119.648 120.200 0.095 0.000 2.204 56 E HA -0.046 4.304 4.350 0.000 0.000 0.194 56 E C 1.846 178.518 176.600 0.120 0.000 0.989 56 E CA 0.821 57.279 56.400 0.097 0.000 0.824 56 E CB -0.127 29.596 29.700 0.038 0.000 0.756 56 E HN 0.510 nan 8.360 nan 0.000 0.477 57 A N 1.429 124.306 122.820 0.094 0.000 1.873 57 A HA -0.049 4.271 4.320 0.000 0.000 0.215 57 A C 2.376 180.004 177.584 0.073 0.000 1.186 57 A CA 1.523 53.599 52.037 0.066 0.000 0.616 57 A CB -0.553 18.470 19.000 0.038 0.000 0.823 57 A HN 0.287 nan 8.150 nan 0.000 0.442 58 A N -1.890 120.988 122.820 0.097 0.000 1.930 58 A HA -0.076 4.244 4.320 0.000 0.000 0.217 58 A C 1.708 179.293 177.584 0.002 0.000 1.175 58 A CA 1.129 53.183 52.037 0.030 0.000 0.627 58 A CB -0.713 18.293 19.000 0.010 0.000 0.815 58 A HN 0.714 nan 8.150 nan 0.000 0.443 59 W N -0.393 120.900 121.300 -0.011 0.000 3.345 59 W HA 0.422 5.082 4.660 -0.000 0.000 0.282 59 W C 2.188 178.703 176.519 -0.006 0.000 1.302 59 W CA 0.004 57.344 57.345 -0.008 0.000 1.724 59 W CB -0.085 29.370 29.460 -0.008 0.000 1.104 59 W HN 0.408 nan 8.180 nan 0.000 0.694 60 A N 1.099 124.021 122.820 0.170 0.000 1.884 60 A HA -0.220 4.100 4.320 0.000 0.000 0.219 60 A C 1.833 179.464 177.584 0.079 0.000 1.197 60 A CA 1.436 53.535 52.037 0.104 0.000 0.637 60 A CB -0.468 18.568 19.000 0.061 0.000 0.827 60 A HN 0.330 nan 8.150 nan 0.000 0.450 61 R N -0.777 119.752 120.500 0.048 0.000 2.702 61 R HA 0.409 4.749 4.340 0.000 0.000 0.314 61 R C 0.653 176.971 176.300 0.030 0.000 1.152 61 R CA 0.342 56.460 56.100 0.030 0.000 1.097 61 R CB -0.268 30.035 30.300 0.005 0.000 1.343 61 R HN 0.769 nan 8.270 nan 0.000 0.575 62 G N 0.987 109.833 108.800 0.076 0.000 2.660 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.247 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.247 62 G C -0.099 174.787 174.900 -0.022 0.000 1.328 62 G CA -0.324 44.828 45.100 0.087 0.000 0.884 62 G HN 0.356 nan 8.290 nan 0.000 0.531 63 R N -0.116 120.346 120.500 -0.063 0.000 2.246 63 R HA 0.378 4.718 4.340 0.000 0.000 0.199 63 R C 2.506 178.638 176.300 -0.281 0.000 0.984 63 R CA 1.785 57.677 56.100 -0.346 0.000 1.015 63 R CB -0.295 29.898 30.300 -0.179 0.000 0.930 63 R HN 0.908 nan 8.270 nan 0.000 0.475 64 A N -0.158 122.581 122.820 -0.135 0.000 2.197 64 A HA 0.167 4.487 4.320 0.000 0.000 0.210 64 A C 0.195 177.724 177.584 -0.092 0.000 1.180 64 A CA -0.053 51.924 52.037 -0.099 0.000 0.846 64 A CB 0.387 19.370 19.000 -0.028 0.000 0.884 64 A HN 0.164 nan 8.150 nan 0.000 0.487 65 N N 1.780 120.428 118.700 -0.086 0.000 3.112 65 N HA 0.167 4.907 4.740 0.000 0.000 0.270 65 N C -1.040 174.422 175.510 -0.081 0.000 1.385 65 N CA 0.147 53.158 53.050 -0.066 0.000 0.986 65 N CB 0.855 39.321 38.487 -0.035 0.000 1.261 65 N HN 0.118 nan 8.380 nan 0.000 0.495 66 T N 2.358 116.847 114.554 -0.108 0.000 2.856 66 T HA 0.267 4.617 4.350 0.000 0.000 0.292 66 T C -1.961 172.696 174.700 -0.072 0.000 0.980 66 T CA -0.976 61.057 62.100 -0.112 0.000 1.091 66 T CB 1.207 69.983 68.868 -0.154 0.000 0.936 66 T HN 0.246 nan 8.240 nan 0.000 0.503 67 P HA 0.094 nan 4.420 nan 0.000 0.267 67 P C 0.857 178.131 177.300 -0.044 0.000 1.205 67 P CA -0.205 62.871 63.100 -0.040 0.000 0.765 67 P CB 0.751 32.433 31.700 -0.030 0.000 0.828 68 S N 2.209 117.887 115.700 -0.037 0.000 2.469 68 S HA -0.094 4.376 4.470 0.000 0.000 0.238 68 S C 0.728 175.305 174.600 -0.040 0.000 0.998 68 S CA 0.846 59.025 58.200 -0.036 0.000 0.957 68 S CB -0.310 62.873 63.200 -0.027 0.000 0.764 68 S HN 0.496 nan 8.310 nan 0.000 0.514 69 K N -0.424 119.952 120.400 -0.041 0.000 2.283 69 K HA 0.782 5.102 4.320 0.000 0.000 0.257 69 K C -1.516 175.054 176.600 -0.051 0.000 1.066 69 K CA -0.928 55.329 56.287 -0.050 0.000 0.891 69 K CB 2.040 34.516 32.500 -0.040 0.000 1.438 69 K HN 0.152 nan 8.250 nan 0.000 0.464 70 I N 0.974 121.508 120.570 -0.060 0.000 2.767 70 I HA 0.132 4.302 4.170 0.000 0.000 0.281 70 I C -1.579 174.505 176.117 -0.054 0.000 1.532 70 I CA -0.377 60.893 61.300 -0.050 0.000 1.103 70 I CB 1.258 39.228 38.000 -0.049 0.000 1.466 70 I HN 0.490 nan 8.210 nan 0.000 0.421 71 R N 5.223 125.703 120.500 -0.033 0.000 2.438 71 R HA 0.623 4.963 4.340 0.000 0.000 0.287 71 R C -1.048 175.241 176.300 -0.019 0.000 1.077 71 R CA -0.312 55.774 56.100 -0.023 0.000 1.034 71 R CB 1.668 31.962 30.300 -0.010 0.000 0.993 71 R HN 0.350 nan 8.270 nan 0.000 0.459 72 V N 3.756 123.662 119.914 -0.012 0.000 2.733 72 V HA 0.305 4.425 4.120 0.000 0.000 0.306 72 V C -0.910 175.194 176.094 0.018 0.000 1.084 72 V CA -0.842 61.453 62.300 -0.008 0.000 0.905 72 V CB 2.007 33.812 31.823 -0.030 0.000 1.010 72 V HN 0.702 nan 8.190 nan 0.000 0.424 73 R N 4.745 125.254 120.500 0.015 0.000 2.229 73 R HA 0.819 5.159 4.340 0.000 0.000 0.332 73 R C -0.597 175.712 176.300 0.014 0.000 0.989 73 R CA 0.011 56.133 56.100 0.038 0.000 0.842 73 R CB 1.297 31.618 30.300 0.034 0.000 1.119 73 R HN 0.836 nan 8.270 nan 0.000 0.456 74 A N 3.174 126.013 122.820 0.032 0.000 2.414 74 A HA 0.796 5.116 4.320 0.000 0.000 0.306 74 A C -1.292 176.342 177.584 0.084 0.000 1.054 74 A CA -0.649 51.339 52.037 -0.081 0.000 0.724 74 A CB 1.854 20.558 19.000 -0.493 0.000 1.267 74 A HN 0.827 nan 8.150 nan 0.000 0.418 75 A N 1.435 124.311 122.820 0.093 0.000 2.337 75 A HA 0.874 5.194 4.320 0.000 0.000 0.331 75 A C -0.079 177.677 177.584 0.286 0.000 1.137 75 A CA -0.703 51.482 52.037 0.247 0.000 0.807 75 A CB 1.046 20.201 19.000 0.259 0.000 1.250 75 A HN 1.008 nan 8.150 nan 0.000 0.468 76 R N 0.963 121.694 120.500 0.385 0.000 2.561 76 R HA 0.733 5.073 4.340 0.000 0.000 0.297 76 R C -1.277 175.250 176.300 0.378 0.000 0.969 76 R CA -0.398 55.877 56.100 0.292 0.000 0.879 76 R CB 0.903 31.411 30.300 0.345 0.000 1.178 76 R HN 1.014 nan 8.270 nan 0.000 0.445 77 F N -0.150 119.840 119.950 0.067 0.000 3.397 77 F HA 0.540 5.067 4.527 0.000 0.000 0.327 77 F C -1.106 174.714 175.800 0.034 0.000 1.143 77 F CA -1.014 57.014 58.000 0.046 0.000 0.864 77 F CB 0.660 39.682 39.000 0.037 0.000 1.530 77 F HN 0.714 nan 8.300 nan 0.000 0.498 78 E N -0.134 120.246 120.200 0.301 0.000 9.073 78 E HA -0.170 4.180 4.350 0.000 0.000 0.486 78 E C 0.218 176.858 176.600 0.067 0.000 1.369 78 E CA 0.773 57.267 56.400 0.156 0.000 2.399 78 E CB 0.018 29.735 29.700 0.028 0.000 1.019 78 E HN 0.841 nan 8.360 nan 0.000 0.265 79 E N 1.467 121.699 120.200 0.054 0.000 2.031 79 E HA -0.224 4.126 4.350 0.000 0.000 0.193 79 E C 1.705 178.312 176.600 0.012 0.000 0.994 79 E CA 1.904 58.324 56.400 0.033 0.000 0.800 79 E CB -0.209 29.509 29.700 0.030 0.000 0.752 79 E HN 0.516 nan 8.360 nan 0.000 0.447 80 E N 1.691 121.889 120.200 -0.003 0.000 2.107 80 E HA -0.030 4.320 4.350 0.000 0.000 0.191 80 E C 0.309 176.893 176.600 -0.026 0.000 0.982 80 E CA 1.138 57.529 56.400 -0.014 0.000 0.809 80 E CB -0.063 29.625 29.700 -0.021 0.000 0.756 80 E HN 0.287 nan 8.360 nan 0.000 0.459 81 G N 1.768 110.539 108.800 -0.049 0.000 3.445 81 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 81 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 81 G C -0.892 173.943 174.900 -0.110 0.000 1.113 81 G CA 0.015 45.076 45.100 -0.065 0.000 0.974 81 G HN 0.363 nan 8.290 nan 0.000 0.492 82 E N 0.176 120.252 120.200 -0.206 0.000 2.423 82 E HA 0.878 5.228 4.350 0.000 0.000 0.280 82 E C -0.334 176.075 176.600 -0.320 0.000 1.030 82 E CA -0.489 55.771 56.400 -0.233 0.000 0.812 82 E CB 1.121 30.676 29.700 -0.242 0.000 1.313 82 E HN 1.952 nan 8.360 nan 0.000 0.456 83 A N 1.823 124.504 122.820 -0.232 0.000 2.343 83 A HA 0.707 5.027 4.320 0.000 0.000 0.308 83 A C -0.826 176.650 177.584 -0.180 0.000 1.092 83 A CA -0.785 51.121 52.037 -0.219 0.000 0.751 83 A CB 0.511 19.369 19.000 -0.238 0.000 1.203 83 A HN 0.592 nan 8.150 nan 0.000 0.452 84 I N 3.023 123.537 120.570 -0.094 0.000 2.353 84 I HA 0.481 4.651 4.170 0.000 0.000 0.293 84 I C -0.473 175.621 176.117 -0.039 0.000 0.992 84 I CA -0.503 60.785 61.300 -0.020 0.000 1.268 84 I CB 1.628 39.692 38.000 0.106 0.000 1.387 84 I HN 0.384 nan 8.210 nan 0.000 0.478 85 V N 5.247 125.127 119.914 -0.058 0.000 3.141 85 V HA 0.645 4.765 4.120 0.000 0.000 0.312 85 V C -0.635 175.441 176.094 -0.029 0.000 1.157 85 V CA -0.626 61.632 62.300 -0.069 0.000 1.041 85 V CB 2.272 34.023 31.823 -0.120 0.000 1.071 85 V HN 0.933 nan 8.190 nan 0.000 0.441 86 E N 0.743 120.930 120.200 -0.022 0.000 2.409 86 E HA 0.744 5.094 4.350 0.000 0.000 0.280 86 E C -0.780 175.817 176.600 -0.004 0.000 1.079 86 E CA -0.830 55.566 56.400 -0.007 0.000 0.840 86 E CB 1.658 31.360 29.700 0.003 0.000 1.309 86 E HN 0.948 nan 8.360 nan 0.000 0.447 87 A N 0.687 123.508 122.820 0.001 0.000 2.292 87 A HA 0.569 4.889 4.320 0.000 0.000 0.265 87 A C -0.004 177.583 177.584 0.005 0.000 1.133 87 A CA 0.724 52.762 52.037 0.002 0.000 0.807 87 A CB 0.150 19.154 19.000 0.007 0.000 1.102 87 A HN 0.782 nan 8.150 nan 0.000 0.502 88 E N 0.000 120.203 120.200 0.005 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.706 29.700 0.011 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440