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 3ccu_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 0.000 176.713 176.600 0.189 0.000 1.382 7 E CA 0.000 56.539 56.400 0.231 0.000 0.976 7 E CB 0.000 29.794 29.700 0.156 0.000 0.812 8 R N 0.844 121.491 120.500 0.246 0.000 2.728 8 R HA 0.561 4.901 4.340 0.000 0.000 0.274 8 R C -1.904 174.514 176.300 0.197 0.000 1.032 8 R CA -0.904 55.301 56.100 0.176 0.000 0.866 8 R CB 1.025 31.392 30.300 0.113 0.000 1.263 8 R HN 0.140 nan 8.270 nan 0.000 0.475 9 V N 2.056 122.043 119.914 0.122 0.000 2.394 9 V HA 0.488 4.608 4.120 0.000 0.000 0.282 9 V C -0.417 175.732 176.094 0.091 0.000 1.031 9 V CA -0.516 61.841 62.300 0.095 0.000 0.881 9 V CB 1.449 33.304 31.823 0.053 0.000 0.982 9 V HN 0.515 nan 8.190 nan 0.000 0.451 10 V N 3.613 123.584 119.914 0.095 0.000 2.769 10 V HA 0.478 4.598 4.120 0.000 0.000 0.312 10 V C 0.117 176.199 176.094 -0.019 0.000 1.061 10 V CA -0.536 61.803 62.300 0.066 0.000 0.931 10 V CB 2.567 34.490 31.823 0.168 0.000 1.010 10 V HN 0.866 nan 8.190 nan 0.000 0.433 11 T N 5.765 120.285 114.554 -0.057 0.000 2.781 11 T HA 0.490 4.840 4.350 0.000 0.000 0.305 11 T C -0.139 174.436 174.700 -0.208 0.000 1.001 11 T CA -0.182 61.861 62.100 -0.096 0.000 0.950 11 T CB 0.053 68.888 68.868 -0.055 0.000 0.955 11 T HN 0.327 nan 8.240 nan 0.000 0.471 12 I N 6.643 127.043 120.570 -0.283 0.000 2.337 12 I HA 0.275 4.445 4.170 0.000 0.000 0.291 12 I C -2.089 173.899 176.117 -0.215 0.000 1.046 12 I CA -3.141 57.892 61.300 -0.444 0.000 1.324 12 I CB 0.489 38.246 38.000 -0.406 0.000 1.409 12 I HN 0.269 nan 8.210 nan 0.000 0.494 13 P HA 0.273 nan 4.420 nan 0.000 0.286 13 P C -0.208 177.065 177.300 -0.044 0.000 1.269 13 P CA -0.326 62.738 63.100 -0.060 0.000 0.787 13 P CB 1.589 33.281 31.700 -0.012 0.000 0.920 14 L N 3.679 124.877 121.223 -0.043 0.000 3.062 14 L HA 0.299 4.639 4.340 0.000 0.000 0.255 14 L C 2.114 178.965 176.870 -0.031 0.000 1.274 14 L CA -0.284 54.533 54.840 -0.038 0.000 1.047 14 L CB -0.314 41.713 42.059 -0.054 0.000 1.402 14 L HN 0.337 nan 8.230 nan 0.000 0.550 15 R N -1.773 118.716 120.500 -0.019 0.000 2.236 15 R HA -0.030 4.310 4.340 0.000 0.000 0.208 15 R C 0.488 176.779 176.300 -0.014 0.000 1.036 15 R CA 0.759 56.849 56.100 -0.017 0.000 1.001 15 R CB -0.162 30.133 30.300 -0.009 0.000 0.896 15 R HN 0.121 nan 8.270 nan 0.000 0.464 16 D N 1.345 121.741 120.400 -0.007 0.000 2.363 16 D HA 0.065 4.705 4.640 0.000 0.000 0.226 16 D C 1.314 177.604 176.300 -0.018 0.000 1.020 16 D CA 0.805 54.802 54.000 -0.005 0.000 0.892 16 D CB 0.511 41.316 40.800 0.009 0.000 0.900 16 D HN 0.440 nan 8.370 nan 0.000 0.531 17 A N 0.131 122.932 122.820 -0.031 0.000 2.208 17 A HA -0.017 4.303 4.320 0.000 0.000 0.209 17 A C 1.953 179.505 177.584 -0.053 0.000 1.161 17 A CA 0.208 52.215 52.037 -0.050 0.000 0.782 17 A CB -0.111 18.847 19.000 -0.071 0.000 0.816 17 A HN 0.067 nan 8.150 nan 0.000 0.477 18 R N -0.488 119.989 120.500 -0.039 0.000 2.276 18 R HA 0.071 4.411 4.340 0.000 0.000 0.203 18 R C 2.100 178.384 176.300 -0.027 0.000 1.017 18 R CA 0.762 56.842 56.100 -0.034 0.000 1.010 18 R CB -0.200 30.085 30.300 -0.025 0.000 0.900 18 R HN 0.474 nan 8.270 nan 0.000 0.469 19 A N 1.116 123.922 122.820 -0.024 0.000 2.014 19 A HA -0.101 4.219 4.320 0.000 0.000 0.218 19 A C 0.938 178.508 177.584 -0.023 0.000 1.163 19 A CA 0.535 52.561 52.037 -0.018 0.000 0.652 19 A CB -0.006 18.986 19.000 -0.013 0.000 0.808 19 A HN 0.162 nan 8.150 nan 0.000 0.449 20 E N 0.940 121.117 120.200 -0.039 0.000 2.301 20 E HA 0.343 4.693 4.350 0.000 0.000 0.275 20 E C -2.529 174.034 176.600 -0.062 0.000 1.030 20 E CA -2.742 53.625 56.400 -0.054 0.000 0.852 20 E CB 0.601 30.255 29.700 -0.077 0.000 1.060 20 E HN 0.126 nan 8.360 nan 0.000 0.401 21 P HA -0.096 nan 4.420 nan 0.000 0.261 21 P C 0.007 177.263 177.300 -0.073 0.000 1.173 21 P CA 0.191 63.277 63.100 -0.023 0.000 0.760 21 P CB 0.572 32.295 31.700 0.038 0.000 0.783 22 N N 2.548 121.250 118.700 0.003 0.000 2.096 22 N HA -0.228 4.512 4.740 0.000 0.000 0.195 22 N C 1.633 177.128 175.510 -0.026 0.000 1.017 22 N CA 1.614 54.657 53.050 -0.011 0.000 0.870 22 N CB -0.807 37.693 38.487 0.022 0.000 1.024 22 N HN 0.694 nan 8.380 nan 0.000 0.434 23 H N 0.141 119.186 119.070 -0.043 0.000 2.567 23 H HA 0.090 4.646 4.556 0.000 0.000 0.276 23 H C 0.286 175.578 175.328 -0.060 0.000 1.016 23 H CA 0.769 56.792 56.048 -0.041 0.000 1.186 23 H CB -0.008 29.744 29.762 -0.017 0.000 1.351 23 H HN 0.213 nan 8.280 nan 0.000 0.605 24 K N 0.305 120.425 120.400 -0.468 0.000 2.501 24 K HA 0.239 4.559 4.320 0.000 0.000 0.204 24 K C 1.672 178.091 176.600 -0.301 0.000 1.067 24 K CA -0.316 55.732 56.287 -0.398 0.000 1.060 24 K CB 0.906 33.130 32.500 -0.461 0.000 0.873 24 K HN 0.024 nan 8.250 nan 0.000 0.540 25 R N 1.061 121.402 120.500 -0.264 0.000 2.117 25 R HA -0.157 4.183 4.340 0.000 0.000 0.243 25 R C 2.230 178.342 176.300 -0.312 0.000 1.143 25 R CA 1.745 57.705 56.100 -0.233 0.000 0.968 25 R CB -0.390 29.802 30.300 -0.180 0.000 0.863 25 R HN 0.221 nan 8.270 nan 0.000 0.444 26 A N 1.521 124.036 122.820 -0.509 0.000 1.917 26 A HA -0.251 4.069 4.320 0.000 0.000 0.219 26 A C 1.484 178.735 177.584 -0.556 0.000 1.182 26 A CA 2.180 53.730 52.037 -0.812 0.000 0.633 26 A CB -0.539 17.387 19.000 -1.790 0.000 0.819 26 A HN 0.262 nan 8.150 nan 0.000 0.448 27 D N -0.669 119.503 120.400 -0.380 0.000 2.084 27 D HA -0.133 4.507 4.640 0.000 0.000 0.194 27 D C 1.938 178.198 176.300 -0.066 0.000 0.990 27 D CA 1.676 55.625 54.000 -0.084 0.000 0.826 27 D CB -0.184 40.601 40.800 -0.025 0.000 0.971 27 D HN 0.357 nan 8.370 nan 0.000 0.453 28 K N 0.736 121.073 120.400 -0.105 0.000 2.147 28 K HA 0.041 4.361 4.320 0.000 0.000 0.205 28 K C 1.736 178.300 176.600 -0.060 0.000 1.049 28 K CA 1.083 57.329 56.287 -0.069 0.000 0.936 28 K CB -0.465 31.989 32.500 -0.077 0.000 0.722 28 K HN 0.093 nan 8.250 nan 0.000 0.446 29 A N 0.260 123.021 122.820 -0.098 0.000 1.858 29 A HA -0.175 4.145 4.320 0.000 0.000 0.216 29 A C 2.163 179.727 177.584 -0.035 0.000 1.190 29 A CA 1.960 53.949 52.037 -0.080 0.000 0.617 29 A CB -0.589 18.334 19.000 -0.129 0.000 0.827 29 A HN 0.364 nan 8.150 nan 0.000 0.443 30 M N -0.080 119.511 119.600 -0.015 0.000 2.149 30 M HA -0.089 4.391 4.480 0.000 0.000 0.261 30 M C 1.812 178.132 176.300 0.034 0.000 1.064 30 M CA 1.390 56.715 55.300 0.042 0.000 1.102 30 M CB -0.619 32.053 32.600 0.120 0.000 1.369 30 M HN 0.471 nan 8.290 nan 0.000 0.408 31 I N -1.261 119.323 120.570 0.022 0.000 2.193 31 I HA -0.311 3.859 4.170 0.000 0.000 0.240 31 I C 2.077 178.212 176.117 0.031 0.000 1.084 31 I CA 1.033 62.348 61.300 0.025 0.000 1.365 31 I CB -0.536 37.474 38.000 0.016 0.000 1.064 31 I HN 0.239 nan 8.210 nan 0.000 0.410 32 L N 0.627 121.864 121.223 0.024 0.000 2.089 32 L HA -0.274 4.066 4.340 0.000 0.000 0.213 32 L C 2.556 179.471 176.870 0.076 0.000 1.079 32 L CA 1.641 56.508 54.840 0.045 0.000 0.758 32 L CB -0.549 41.525 42.059 0.024 0.000 0.891 32 L HN 0.269 nan 8.230 nan 0.000 0.433 33 I N -0.591 120.005 120.570 0.043 0.000 2.142 33 I HA -0.324 3.846 4.170 0.000 0.000 0.240 33 I C 2.856 179.020 176.117 0.078 0.000 1.078 33 I CA 1.323 62.649 61.300 0.042 0.000 1.343 33 I CB -0.381 37.623 38.000 0.006 0.000 1.046 33 I HN 0.252 nan 8.210 nan 0.000 0.405 34 R N 1.227 121.759 120.500 0.052 0.000 2.105 34 R HA -0.204 4.136 4.340 0.000 0.000 0.239 34 R C 2.051 178.391 176.300 0.067 0.000 1.135 34 R CA 1.730 57.855 56.100 0.042 0.000 0.967 34 R CB -0.116 30.200 30.300 0.026 0.000 0.861 34 R HN 0.436 nan 8.270 nan 0.000 0.442 35 E N -0.931 119.318 120.200 0.083 0.000 2.107 35 E HA -0.209 4.141 4.350 0.000 0.000 0.191 35 E C 1.928 178.609 176.600 0.135 0.000 0.982 35 E CA 0.811 57.261 56.400 0.085 0.000 0.809 35 E CB -0.215 29.527 29.700 0.069 0.000 0.756 35 E HN 0.477 nan 8.360 nan 0.000 0.459 36 H N 1.281 120.413 119.070 0.102 0.000 2.299 36 H HA -0.045 4.511 4.556 0.000 0.000 0.302 36 H C 2.195 177.688 175.328 0.276 0.000 1.078 36 H CA 1.221 57.392 56.048 0.205 0.000 1.323 36 H CB -0.043 29.800 29.762 0.135 0.000 1.381 36 H HN 0.111 nan 8.280 nan 0.000 0.498 37 L N 0.337 121.760 121.223 0.334 0.000 2.083 37 L HA -0.159 4.181 4.340 0.000 0.000 0.209 37 L C 3.069 180.065 176.870 0.210 0.000 1.083 37 L CA 1.024 56.006 54.840 0.237 0.000 0.752 37 L CB -0.517 41.529 42.059 -0.023 0.000 0.899 37 L HN 0.272 nan 8.230 nan 0.000 0.433 38 A N 0.097 122.991 122.820 0.123 0.000 1.898 38 A HA -0.225 4.095 4.320 0.000 0.000 0.216 38 A C 2.432 180.059 177.584 0.071 0.000 1.181 38 A CA 1.867 53.952 52.037 0.080 0.000 0.620 38 A CB -0.363 18.660 19.000 0.039 0.000 0.819 38 A HN 0.365 nan 8.150 nan 0.000 0.442 39 K N -1.161 119.257 120.400 0.030 0.000 2.007 39 K HA -0.160 4.160 4.320 0.000 0.000 0.206 39 K C 1.848 178.351 176.600 -0.161 0.000 1.047 39 K CA 1.356 57.578 56.287 -0.108 0.000 0.937 39 K CB -0.394 31.968 32.500 -0.230 0.000 0.718 39 K HN 0.629 nan 8.250 nan 0.000 0.438 40 H N -1.294 117.765 119.070 -0.018 0.000 2.495 40 H HA -0.047 4.509 4.556 0.000 0.000 0.287 40 H C 0.938 176.235 175.328 -0.053 0.000 1.033 40 H CA 0.951 56.977 56.048 -0.038 0.000 1.307 40 H CB 0.217 29.945 29.762 -0.057 0.000 1.401 40 H HN 0.217 nan 8.280 nan 0.000 0.555 41 F N 0.341 120.328 119.950 0.061 0.000 2.653 41 F HA 0.152 4.679 4.527 0.000 0.000 0.304 41 F C 0.798 176.599 175.800 0.002 0.000 1.092 41 F CA -0.157 57.866 58.000 0.039 0.000 1.279 41 F CB 0.438 39.463 39.000 0.042 0.000 1.044 41 F HN -0.238 nan 8.300 nan 0.000 0.564 42 S N 0.682 116.443 115.700 0.102 0.000 3.608 42 S HA -0.095 4.375 4.470 0.000 0.000 0.382 42 S C -0.271 174.359 174.600 0.050 0.000 0.945 42 S CA 0.311 58.534 58.200 0.038 0.000 1.256 42 S CB -1.765 61.438 63.200 0.005 0.000 0.913 42 S HN 0.090 nan 8.310 nan 0.000 0.518 43 V N -0.181 119.767 119.914 0.056 0.000 3.181 43 V HA 0.503 4.623 4.120 0.000 0.000 0.308 43 V C -0.118 175.984 176.094 0.012 0.000 1.214 43 V CA -1.269 61.048 62.300 0.029 0.000 1.053 43 V CB 2.076 33.914 31.823 0.026 0.000 1.069 43 V HN 0.302 nan 8.190 nan 0.000 0.441 44 D N 0.448 120.846 120.400 -0.003 0.000 2.304 44 D HA 0.298 4.938 4.640 0.000 0.000 0.247 44 D C 1.085 177.380 176.300 -0.009 0.000 1.089 44 D CA -0.104 53.892 54.000 -0.006 0.000 0.910 44 D CB 1.220 42.014 40.800 -0.011 0.000 1.199 44 D HN 0.626 nan 8.370 nan 0.000 0.426 45 E N 0.833 121.031 120.200 -0.003 0.000 2.160 45 E HA -0.208 4.142 4.350 0.000 0.000 0.195 45 E C 0.640 177.234 176.600 -0.010 0.000 0.991 45 E CA 1.162 57.561 56.400 -0.002 0.000 0.810 45 E CB 0.022 29.725 29.700 0.005 0.000 0.742 45 E HN 0.505 nan 8.360 nan 0.000 0.466 46 D N 0.821 121.214 120.400 -0.012 0.000 2.219 46 D HA -0.099 4.541 4.640 0.000 0.000 0.205 46 D C 1.584 177.868 176.300 -0.027 0.000 0.970 46 D CA 1.147 55.138 54.000 -0.016 0.000 0.851 46 D CB -0.023 40.769 40.800 -0.013 0.000 0.943 46 D HN 0.192 nan 8.370 nan 0.000 0.488 47 A N 0.354 123.152 122.820 -0.036 0.000 2.251 47 A HA 0.180 4.500 4.320 0.000 0.000 0.209 47 A C 0.689 178.225 177.584 -0.080 0.000 1.187 47 A CA -0.100 51.902 52.037 -0.058 0.000 0.823 47 A CB 0.146 19.109 19.000 -0.062 0.000 0.846 47 A HN 0.075 nan 8.150 nan 0.000 0.486 48 V N 1.885 121.762 119.914 -0.063 0.000 2.432 48 V HA 0.267 4.387 4.120 0.000 0.000 0.271 48 V C 0.449 176.503 176.094 -0.066 0.000 1.046 48 V CA -0.514 61.739 62.300 -0.079 0.000 0.945 48 V CB 0.928 32.717 31.823 -0.058 0.000 0.992 48 V HN 0.478 nan 8.190 nan 0.000 0.471 49 R N 6.072 126.524 120.500 -0.080 0.000 2.310 49 R HA 0.475 4.815 4.340 0.000 0.000 0.324 49 R C -1.398 174.874 176.300 -0.047 0.000 0.955 49 R CA -0.578 55.491 56.100 -0.053 0.000 0.830 49 R CB 0.977 31.248 30.300 -0.047 0.000 1.154 49 R HN 0.705 nan 8.270 nan 0.000 0.458 50 L N 3.966 125.172 121.223 -0.029 0.000 2.265 50 L HA 0.235 4.575 4.340 0.000 0.000 0.288 50 L C 0.289 177.153 176.870 -0.011 0.000 1.058 50 L CA -0.756 54.072 54.840 -0.021 0.000 0.809 50 L CB 1.227 43.283 42.059 -0.005 0.000 1.179 50 L HN 0.578 nan 8.230 nan 0.000 0.429 51 D N 5.004 125.399 120.400 -0.010 0.000 2.424 51 D HA 0.088 4.728 4.640 0.000 0.000 0.244 51 D C -1.569 174.731 176.300 -0.000 0.000 1.134 51 D CA -1.219 52.779 54.000 -0.003 0.000 0.881 51 D CB 1.359 42.159 40.800 -0.000 0.000 1.191 51 D HN 0.224 nan 8.370 nan 0.000 0.445 52 P HA -0.240 nan 4.420 nan 0.000 0.219 52 P C 1.139 178.442 177.300 0.004 0.000 1.145 52 P CA 1.515 64.611 63.100 -0.008 0.000 0.813 52 P CB -0.016 31.673 31.700 -0.019 0.000 0.771 53 S N -1.115 114.589 115.700 0.006 0.000 2.370 53 S HA -0.193 4.277 4.470 0.000 0.000 0.226 53 S C 1.913 176.528 174.600 0.025 0.000 1.033 53 S CA 1.275 59.483 58.200 0.013 0.000 1.011 53 S CB -1.609 61.596 63.200 0.009 0.000 0.852 53 S HN 0.120 nan 8.310 nan 0.000 0.457 54 I N 2.392 122.977 120.570 0.024 0.000 2.226 54 I HA -0.169 4.001 4.170 0.000 0.000 0.245 54 I C 2.834 178.996 176.117 0.075 0.000 1.100 54 I CA 1.524 62.844 61.300 0.034 0.000 1.374 54 I CB -0.660 37.352 38.000 0.020 0.000 1.057 54 I HN 0.357 nan 8.210 nan 0.000 0.413 55 N N 1.403 120.152 118.700 0.081 0.000 2.043 55 N HA -0.234 4.506 4.740 0.000 0.000 0.193 55 N C 1.725 177.355 175.510 0.200 0.000 1.037 55 N CA 1.819 54.957 53.050 0.147 0.000 0.851 55 N CB -0.113 38.399 38.487 0.042 0.000 1.027 55 N HN 0.307 nan 8.380 nan 0.000 0.422 56 E N -0.430 119.825 120.200 0.092 0.000 2.204 56 E HA -0.115 4.235 4.350 0.000 0.000 0.195 56 E C 1.870 178.543 176.600 0.122 0.000 0.990 56 E CA 0.922 57.378 56.400 0.093 0.000 0.821 56 E CB -0.172 29.548 29.700 0.034 0.000 0.750 56 E HN 0.513 nan 8.360 nan 0.000 0.477 57 A N 1.512 124.390 122.820 0.096 0.000 1.873 57 A HA -0.069 4.251 4.320 0.000 0.000 0.215 57 A C 2.396 180.027 177.584 0.077 0.000 1.186 57 A CA 1.594 53.672 52.037 0.069 0.000 0.616 57 A CB -0.604 18.420 19.000 0.040 0.000 0.823 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 A N -2.075 120.806 122.820 0.101 0.000 1.969 58 A HA -0.063 4.257 4.320 0.000 0.000 0.218 58 A C 1.687 179.274 177.584 0.005 0.000 1.169 58 A CA 1.118 53.175 52.037 0.033 0.000 0.635 58 A CB -0.684 18.321 19.000 0.008 0.000 0.810 58 A HN 0.720 nan 8.150 nan 0.000 0.445 59 W N -0.624 120.669 121.300 -0.012 0.000 3.290 59 W HA 0.439 5.099 4.660 -0.000 0.000 0.287 59 W C 2.180 178.695 176.519 -0.006 0.000 1.288 59 W CA -0.016 57.324 57.345 -0.008 0.000 1.725 59 W CB -0.056 29.399 29.460 -0.008 0.000 1.103 59 W HN 0.382 nan 8.180 nan 0.000 0.670 60 A N 1.034 123.959 122.820 0.175 0.000 1.903 60 A HA -0.225 4.095 4.320 0.000 0.000 0.219 60 A C 1.878 179.511 177.584 0.080 0.000 1.191 60 A CA 1.498 53.599 52.037 0.106 0.000 0.638 60 A CB -0.438 18.601 19.000 0.064 0.000 0.823 60 A HN 0.337 nan 8.150 nan 0.000 0.451 61 R N -0.966 119.566 120.500 0.053 0.000 2.586 61 R HA 0.395 4.735 4.340 0.000 0.000 0.306 61 R C 0.695 177.018 176.300 0.037 0.000 1.079 61 R CA 0.362 56.482 56.100 0.034 0.000 1.083 61 R CB -0.152 30.153 30.300 0.007 0.000 1.306 61 R HN 0.744 nan 8.270 nan 0.000 0.567 62 G N 0.938 109.789 108.800 0.085 0.000 2.610 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.304 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.304 62 G C -0.115 174.785 174.900 0.000 0.000 1.309 62 G CA -0.306 44.857 45.100 0.104 0.000 0.906 62 G HN 0.310 nan 8.290 nan 0.000 0.521 63 R N -0.105 120.376 120.500 -0.031 0.000 2.240 63 R HA 0.335 4.675 4.340 0.000 0.000 0.203 63 R C 2.513 178.649 176.300 -0.273 0.000 1.011 63 R CA 1.871 57.779 56.100 -0.318 0.000 1.007 63 R CB -0.314 29.903 30.300 -0.138 0.000 0.911 63 R HN 0.935 nan 8.270 nan 0.000 0.468 64 A N -0.172 122.571 122.820 -0.128 0.000 2.252 64 A HA 0.172 4.492 4.320 0.000 0.000 0.213 64 A C 0.011 177.541 177.584 -0.090 0.000 1.188 64 A CA -0.121 51.858 52.037 -0.097 0.000 0.863 64 A CB 0.390 19.376 19.000 -0.024 0.000 0.893 64 A HN 0.169 nan 8.150 nan 0.000 0.495 65 N N 1.559 120.206 118.700 -0.089 0.000 2.976 65 N HA 0.181 4.921 4.740 0.000 0.000 0.255 65 N C -1.092 174.368 175.510 -0.083 0.000 1.312 65 N CA 0.113 53.122 53.050 -0.067 0.000 0.897 65 N CB 1.059 39.525 38.487 -0.035 0.000 1.184 65 N HN 0.082 nan 8.380 nan 0.000 0.497 66 T N 2.228 116.716 114.554 -0.109 0.000 2.889 66 T HA 0.313 4.663 4.350 0.000 0.000 0.291 66 T C -1.969 172.689 174.700 -0.071 0.000 0.995 66 T CA -0.977 61.056 62.100 -0.111 0.000 1.092 66 T CB 1.277 70.055 68.868 -0.150 0.000 0.954 66 T HN 0.248 nan 8.240 nan 0.000 0.506 67 P HA 0.117 nan 4.420 nan 0.000 0.271 67 P C 0.856 178.130 177.300 -0.044 0.000 1.216 67 P CA -0.264 62.812 63.100 -0.040 0.000 0.771 67 P CB 0.802 32.484 31.700 -0.030 0.000 0.864 68 S N 2.199 117.877 115.700 -0.036 0.000 2.440 68 S HA -0.103 4.367 4.470 0.000 0.000 0.238 68 S C 0.716 175.293 174.600 -0.039 0.000 1.010 68 S CA 0.879 59.058 58.200 -0.035 0.000 0.972 68 S CB -0.335 62.849 63.200 -0.027 0.000 0.774 68 S HN 0.509 nan 8.310 nan 0.000 0.501 69 K N -0.421 119.954 120.400 -0.040 0.000 2.399 69 K HA 0.777 5.097 4.320 0.000 0.000 0.260 69 K C -1.500 175.069 176.600 -0.051 0.000 1.049 69 K CA -0.902 55.355 56.287 -0.050 0.000 0.890 69 K CB 2.098 34.572 32.500 -0.042 0.000 1.430 69 K HN 0.158 nan 8.250 nan 0.000 0.459 70 I N 0.951 121.484 120.570 -0.063 0.000 2.750 70 I HA 0.166 4.336 4.170 0.000 0.000 0.284 70 I C -1.553 174.528 176.117 -0.060 0.000 1.498 70 I CA -0.415 60.853 61.300 -0.053 0.000 1.078 70 I CB 1.371 39.341 38.000 -0.050 0.000 1.423 70 I HN 0.504 nan 8.210 nan 0.000 0.423 71 R N 5.032 125.509 120.500 -0.038 0.000 2.490 71 R HA 0.678 5.018 4.340 0.000 0.000 0.280 71 R C -1.075 175.210 176.300 -0.025 0.000 1.077 71 R CA -0.383 55.699 56.100 -0.030 0.000 1.065 71 R CB 1.786 32.078 30.300 -0.014 0.000 1.003 71 R HN 0.363 nan 8.270 nan 0.000 0.470 72 V N 2.935 122.839 119.914 -0.018 0.000 2.851 72 V HA 0.324 4.444 4.120 0.000 0.000 0.307 72 V C -1.147 174.955 176.094 0.014 0.000 1.129 72 V CA -0.852 61.440 62.300 -0.013 0.000 0.932 72 V CB 2.112 33.914 31.823 -0.036 0.000 1.024 72 V HN 0.720 nan 8.190 nan 0.000 0.426 73 R N 4.629 125.136 120.500 0.011 0.000 2.246 73 R HA 0.817 5.157 4.340 0.000 0.000 0.332 73 R C -0.569 175.735 176.300 0.007 0.000 0.974 73 R CA 0.019 56.139 56.100 0.033 0.000 0.837 73 R CB 1.203 31.522 30.300 0.032 0.000 1.145 73 R HN 0.866 nan 8.270 nan 0.000 0.467 74 A N 3.072 125.898 122.820 0.010 0.000 2.365 74 A HA 0.833 5.153 4.320 0.000 0.000 0.318 74 A C -1.185 176.420 177.584 0.035 0.000 1.091 74 A CA -0.647 51.312 52.037 -0.130 0.000 0.763 74 A CB 1.810 20.455 19.000 -0.591 0.000 1.248 74 A HN 0.803 nan 8.150 nan 0.000 0.442 75 A N 1.481 124.328 122.820 0.046 0.000 2.365 75 A HA 0.812 5.132 4.320 0.000 0.000 0.318 75 A C -0.189 177.530 177.584 0.225 0.000 1.091 75 A CA -0.681 51.492 52.037 0.228 0.000 0.763 75 A CB 1.054 20.226 19.000 0.287 0.000 1.248 75 A HN 0.975 nan 8.150 nan 0.000 0.442 76 R N 1.410 122.112 120.500 0.338 0.000 2.494 76 R HA 0.776 5.116 4.340 0.000 0.000 0.305 76 R C -1.174 175.317 176.300 0.319 0.000 0.959 76 R CA -0.365 55.868 56.100 0.221 0.000 0.864 76 R CB 0.818 31.308 30.300 0.316 0.000 1.159 76 R HN 1.040 nan 8.270 nan 0.000 0.446 77 F N -0.160 119.829 119.950 0.064 0.000 3.332 77 F HA 0.493 5.020 4.527 0.000 0.000 0.327 77 F C -1.060 174.759 175.800 0.032 0.000 1.128 77 F CA -0.943 57.084 58.000 0.045 0.000 0.854 77 F CB 0.493 39.514 39.000 0.036 0.000 1.500 77 F HN 0.773 nan 8.300 nan 0.000 0.485 78 E N -0.100 120.319 120.200 0.365 0.000 9.140 78 E HA -0.189 4.161 4.350 0.000 0.000 0.500 78 E C 0.361 177.017 176.600 0.092 0.000 1.410 78 E CA 0.856 57.382 56.400 0.210 0.000 2.471 78 E CB -0.096 29.679 29.700 0.125 0.000 1.023 78 E HN 0.875 nan 8.360 nan 0.000 0.270 79 E N 1.217 121.458 120.200 0.069 0.000 2.051 79 E HA -0.218 4.132 4.350 0.000 0.000 0.192 79 E C 1.748 178.361 176.600 0.022 0.000 0.991 79 E CA 1.991 58.416 56.400 0.042 0.000 0.799 79 E CB -0.209 29.513 29.700 0.037 0.000 0.748 79 E HN 0.506 nan 8.360 nan 0.000 0.449 80 E N 1.375 121.580 120.200 0.008 0.000 2.112 80 E HA 0.002 4.352 4.350 0.000 0.000 0.190 80 E C 0.175 176.766 176.600 -0.014 0.000 0.979 80 E CA 0.957 57.354 56.400 -0.004 0.000 0.814 80 E CB 0.039 29.732 29.700 -0.012 0.000 0.762 80 E HN 0.306 nan 8.360 nan 0.000 0.460 81 G N 1.949 110.730 108.800 -0.031 0.000 3.380 81 G HA2 -0.069 3.891 3.960 0.000 0.000 0.685 81 G HA3 -0.069 3.891 3.960 0.000 0.000 0.685 81 G C -0.825 174.019 174.900 -0.093 0.000 1.136 81 G CA 0.027 45.099 45.100 -0.048 0.000 1.011 81 G HN 0.341 nan 8.290 nan 0.000 0.471 82 E N 0.338 120.424 120.200 -0.191 0.000 2.449 82 E HA 0.899 5.249 4.350 0.000 0.000 0.278 82 E C -0.263 176.137 176.600 -0.334 0.000 0.992 82 E CA -0.599 55.663 56.400 -0.230 0.000 0.807 82 E CB 1.335 30.894 29.700 -0.236 0.000 1.350 82 E HN 1.891 nan 8.360 nan 0.000 0.462 83 A N 1.481 124.140 122.820 -0.269 0.000 2.353 83 A HA 0.638 4.958 4.320 0.000 0.000 0.299 83 A C -0.878 176.564 177.584 -0.236 0.000 1.089 83 A CA -0.739 51.131 52.037 -0.278 0.000 0.736 83 A CB 0.422 19.252 19.000 -0.283 0.000 1.195 83 A HN 0.594 nan 8.150 nan 0.000 0.447 84 I N 3.167 123.632 120.570 -0.175 0.000 2.342 84 I HA 0.422 4.592 4.170 0.000 0.000 0.291 84 I C -0.542 175.538 176.117 -0.062 0.000 1.010 84 I CA -0.368 60.895 61.300 -0.061 0.000 1.308 84 I CB 1.499 39.546 38.000 0.079 0.000 1.400 84 I HN 0.365 nan 8.210 nan 0.000 0.488 85 V N 5.855 125.725 119.914 -0.074 0.000 2.962 85 V HA 0.592 4.712 4.120 0.000 0.000 0.313 85 V C -0.481 175.591 176.094 -0.037 0.000 1.099 85 V CA -0.611 61.641 62.300 -0.081 0.000 0.971 85 V CB 2.172 33.915 31.823 -0.133 0.000 1.028 85 V HN 0.911 nan 8.190 nan 0.000 0.430 86 E N 1.707 121.891 120.200 -0.026 0.000 2.447 86 E HA 0.817 5.167 4.350 0.000 0.000 0.279 86 E C -0.560 176.036 176.600 -0.007 0.000 1.053 86 E CA -0.850 55.545 56.400 -0.009 0.000 0.840 86 E CB 1.823 31.524 29.700 0.002 0.000 1.409 86 E HN 0.847 nan 8.360 nan 0.000 0.461 87 A N 0.365 123.185 122.820 -0.000 0.000 2.262 87 A HA 0.528 4.848 4.320 0.000 0.000 0.273 87 A C -0.011 177.575 177.584 0.004 0.000 1.202 87 A CA 0.642 52.679 52.037 0.001 0.000 0.811 87 A CB -0.003 19.001 19.000 0.006 0.000 1.159 87 A HN 0.755 nan 8.150 nan 0.000 0.505 88 E N 0.000 120.203 120.200 0.004 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 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440