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 3g71_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 0.000 176.715 176.600 0.191 0.000 1.382 7 E CA 0.000 56.536 56.400 0.227 0.000 0.976 7 E CB 0.000 29.786 29.700 0.143 0.000 0.812 8 R N 0.994 121.643 120.500 0.248 0.000 2.712 8 R HA 0.555 4.895 4.340 0.000 0.000 0.272 8 R C -1.856 174.560 176.300 0.193 0.000 1.032 8 R CA -0.854 55.352 56.100 0.176 0.000 0.874 8 R CB 1.141 31.509 30.300 0.113 0.000 1.256 8 R HN 0.131 nan 8.270 nan 0.000 0.468 9 V N 2.337 122.323 119.914 0.120 0.000 2.370 9 V HA 0.412 4.532 4.120 0.000 0.000 0.279 9 V C -0.019 176.130 176.094 0.092 0.000 1.029 9 V CA -0.483 61.876 62.300 0.097 0.000 0.870 9 V CB 1.260 33.118 31.823 0.057 0.000 0.984 9 V HN 0.547 nan 8.190 nan 0.000 0.451 10 V N 2.711 122.689 119.914 0.106 0.000 2.815 10 V HA 0.653 4.773 4.120 0.000 0.000 0.314 10 V C 0.067 176.169 176.094 0.013 0.000 1.064 10 V CA -0.643 61.706 62.300 0.081 0.000 0.952 10 V CB 1.964 33.889 31.823 0.169 0.000 1.020 10 V HN 0.756 nan 8.190 nan 0.000 0.439 11 T N 4.916 119.455 114.554 -0.026 0.000 2.821 11 T HA 0.544 4.894 4.350 0.000 0.000 0.307 11 T C -0.236 174.356 174.700 -0.181 0.000 1.034 11 T CA -0.179 61.878 62.100 -0.072 0.000 0.953 11 T CB 0.392 69.235 68.868 -0.041 0.000 0.968 11 T HN 0.453 nan 8.240 nan 0.000 0.462 12 I N 6.050 126.460 120.570 -0.266 0.000 2.337 12 I HA 0.287 4.457 4.170 0.000 0.000 0.291 12 I C -2.153 173.811 176.117 -0.255 0.000 1.046 12 I CA -3.284 57.727 61.300 -0.482 0.000 1.324 12 I CB 0.425 38.172 38.000 -0.421 0.000 1.409 12 I HN 0.275 nan 8.210 nan 0.000 0.494 13 P HA 0.285 nan 4.420 nan 0.000 0.287 13 P C -0.246 177.012 177.300 -0.071 0.000 1.281 13 P CA -0.325 62.723 63.100 -0.087 0.000 0.781 13 P CB 1.469 33.149 31.700 -0.033 0.000 0.903 14 L N 4.064 125.250 121.223 -0.060 0.000 3.094 14 L HA 0.304 4.644 4.340 0.000 0.000 0.254 14 L C 1.980 178.826 176.870 -0.040 0.000 1.298 14 L CA -0.270 54.539 54.840 -0.052 0.000 1.050 14 L CB -0.313 41.708 42.059 -0.063 0.000 1.420 14 L HN 0.343 nan 8.230 nan 0.000 0.548 15 R N -2.212 118.272 120.500 -0.027 0.000 2.240 15 R HA 0.020 4.360 4.340 0.000 0.000 0.203 15 R C 0.417 176.706 176.300 -0.017 0.000 1.011 15 R CA 0.472 56.559 56.100 -0.022 0.000 1.007 15 R CB -0.102 30.190 30.300 -0.013 0.000 0.911 15 R HN 0.103 nan 8.270 nan 0.000 0.468 16 D N 1.408 121.801 120.400 -0.012 0.000 2.349 16 D HA 0.076 4.716 4.640 0.000 0.000 0.224 16 D C 1.201 177.490 176.300 -0.019 0.000 1.029 16 D CA 0.689 54.685 54.000 -0.007 0.000 0.879 16 D CB 0.613 41.417 40.800 0.008 0.000 0.906 16 D HN 0.434 nan 8.370 nan 0.000 0.528 17 A N 0.063 122.863 122.820 -0.033 0.000 2.208 17 A HA 0.006 4.326 4.320 0.000 0.000 0.209 17 A C 1.966 179.518 177.584 -0.053 0.000 1.161 17 A CA 0.163 52.169 52.037 -0.052 0.000 0.782 17 A CB -0.047 18.909 19.000 -0.073 0.000 0.816 17 A HN 0.059 nan 8.150 nan 0.000 0.477 18 R N -0.524 119.953 120.500 -0.038 0.000 2.236 18 R HA 0.083 4.423 4.340 0.000 0.000 0.208 18 R C 2.166 178.451 176.300 -0.024 0.000 1.036 18 R CA 0.816 56.897 56.100 -0.032 0.000 1.001 18 R CB -0.198 30.088 30.300 -0.024 0.000 0.896 18 R HN 0.460 nan 8.270 nan 0.000 0.464 19 A N 1.185 123.992 122.820 -0.022 0.000 2.015 19 A HA -0.112 4.208 4.320 0.000 0.000 0.219 19 A C 0.949 178.522 177.584 -0.019 0.000 1.163 19 A CA 0.615 52.643 52.037 -0.015 0.000 0.646 19 A CB -0.040 18.953 19.000 -0.011 0.000 0.806 19 A HN 0.172 nan 8.150 nan 0.000 0.448 20 E N 0.881 121.062 120.200 -0.033 0.000 2.301 20 E HA 0.357 4.707 4.350 0.000 0.000 0.275 20 E C -2.532 174.036 176.600 -0.052 0.000 1.030 20 E CA -2.784 53.588 56.400 -0.046 0.000 0.852 20 E CB 0.679 30.338 29.700 -0.068 0.000 1.060 20 E HN 0.130 nan 8.360 nan 0.000 0.401 21 P HA -0.095 nan 4.420 nan 0.000 0.263 21 P C 0.008 177.279 177.300 -0.047 0.000 1.175 21 P CA 0.114 63.210 63.100 -0.006 0.000 0.761 21 P CB 0.611 32.351 31.700 0.067 0.000 0.794 22 N N 2.404 121.120 118.700 0.027 0.000 2.069 22 N HA -0.227 4.513 4.740 0.000 0.000 0.196 22 N C 1.641 177.147 175.510 -0.008 0.000 1.024 22 N CA 1.694 54.750 53.050 0.010 0.000 0.869 22 N CB -0.947 37.561 38.487 0.036 0.000 1.035 22 N HN 0.688 nan 8.380 nan 0.000 0.434 23 H N -0.085 118.958 119.070 -0.045 0.000 2.567 23 H HA 0.115 4.671 4.556 0.000 0.000 0.276 23 H C 0.402 175.691 175.328 -0.065 0.000 1.016 23 H CA 0.782 56.803 56.048 -0.045 0.000 1.186 23 H CB -0.042 29.708 29.762 -0.020 0.000 1.351 23 H HN 0.199 nan 8.280 nan 0.000 0.605 24 K N 0.316 120.429 120.400 -0.478 0.000 2.501 24 K HA 0.234 4.554 4.320 0.000 0.000 0.204 24 K C 1.660 178.080 176.600 -0.299 0.000 1.067 24 K CA -0.312 55.728 56.287 -0.412 0.000 1.060 24 K CB 0.853 33.070 32.500 -0.472 0.000 0.873 24 K HN 0.040 nan 8.250 nan 0.000 0.540 25 R N 0.697 121.039 120.500 -0.263 0.000 2.139 25 R HA -0.136 4.204 4.340 0.000 0.000 0.243 25 R C 2.120 178.239 176.300 -0.302 0.000 1.145 25 R CA 1.675 57.637 56.100 -0.231 0.000 0.976 25 R CB -0.217 29.976 30.300 -0.178 0.000 0.866 25 R HN 0.179 nan 8.270 nan 0.000 0.449 26 A N 1.165 123.686 122.820 -0.497 0.000 1.930 26 A HA -0.180 4.140 4.320 0.000 0.000 0.217 26 A C 1.418 178.700 177.584 -0.503 0.000 1.175 26 A CA 1.844 53.429 52.037 -0.753 0.000 0.627 26 A CB -0.325 17.684 19.000 -1.651 0.000 0.815 26 A HN 0.228 nan 8.150 nan 0.000 0.443 27 D N -0.623 119.571 120.400 -0.344 0.000 2.117 27 D HA -0.122 4.518 4.640 0.000 0.000 0.197 27 D C 1.929 178.200 176.300 -0.049 0.000 0.987 27 D CA 1.564 55.527 54.000 -0.061 0.000 0.829 27 D CB -0.066 40.724 40.800 -0.016 0.000 0.961 27 D HN 0.346 nan 8.370 nan 0.000 0.460 28 K N 0.583 120.925 120.400 -0.098 0.000 2.217 28 K HA 0.134 4.454 4.320 0.000 0.000 0.202 28 K C 1.718 178.285 176.600 -0.055 0.000 1.051 28 K CA 0.834 57.083 56.287 -0.064 0.000 0.952 28 K CB -0.269 32.186 32.500 -0.074 0.000 0.736 28 K HN 0.072 nan 8.250 nan 0.000 0.453 29 A N 0.104 122.870 122.820 -0.090 0.000 1.898 29 A HA -0.126 4.194 4.320 0.000 0.000 0.216 29 A C 2.093 179.659 177.584 -0.030 0.000 1.181 29 A CA 1.680 53.672 52.037 -0.075 0.000 0.620 29 A CB -0.456 18.472 19.000 -0.120 0.000 0.819 29 A HN 0.342 nan 8.150 nan 0.000 0.442 30 M N -0.282 119.315 119.600 -0.005 0.000 2.229 30 M HA 0.045 4.525 4.480 0.000 0.000 0.264 30 M C 1.750 178.074 176.300 0.039 0.000 1.063 30 M CA 1.218 56.547 55.300 0.049 0.000 1.114 30 M CB -0.553 32.120 32.600 0.122 0.000 1.387 30 M HN 0.442 nan 8.290 nan 0.000 0.420 31 I N -1.297 119.289 120.570 0.027 0.000 2.286 31 I HA -0.278 3.892 4.170 0.000 0.000 0.245 31 I C 1.989 178.127 176.117 0.035 0.000 1.104 31 I CA 0.933 62.250 61.300 0.028 0.000 1.397 31 I CB -0.408 37.603 38.000 0.019 0.000 1.072 31 I HN 0.203 nan 8.210 nan 0.000 0.417 32 L N 0.414 121.653 121.223 0.026 0.000 2.131 32 L HA -0.219 4.121 4.340 0.000 0.000 0.210 32 L C 2.472 179.382 176.870 0.066 0.000 1.092 32 L CA 1.429 56.295 54.840 0.042 0.000 0.759 32 L CB -0.341 41.727 42.059 0.016 0.000 0.903 32 L HN 0.244 nan 8.230 nan 0.000 0.435 33 I N -0.693 119.900 120.570 0.038 0.000 2.202 33 I HA -0.281 3.889 4.170 0.000 0.000 0.242 33 I C 2.802 178.967 176.117 0.080 0.000 1.091 33 I CA 1.093 62.416 61.300 0.037 0.000 1.368 33 I CB -0.269 37.736 38.000 0.008 0.000 1.058 33 I HN 0.202 nan 8.210 nan 0.000 0.410 34 R N 1.068 121.603 120.500 0.060 0.000 2.120 34 R HA -0.177 4.163 4.340 0.000 0.000 0.234 34 R C 2.034 178.380 176.300 0.077 0.000 1.123 34 R CA 1.501 57.633 56.100 0.052 0.000 0.975 34 R CB -0.027 30.293 30.300 0.034 0.000 0.866 34 R HN 0.410 nan 8.270 nan 0.000 0.446 35 E N -1.001 119.256 120.200 0.095 0.000 2.107 35 E HA -0.197 4.153 4.350 0.000 0.000 0.191 35 E C 1.884 178.580 176.600 0.159 0.000 0.982 35 E CA 0.760 57.221 56.400 0.102 0.000 0.809 35 E CB -0.170 29.581 29.700 0.086 0.000 0.756 35 E HN 0.458 nan 8.360 nan 0.000 0.459 36 H N 1.083 120.220 119.070 0.111 0.000 2.299 36 H HA -0.052 4.504 4.556 0.000 0.000 0.302 36 H C 2.171 177.671 175.328 0.286 0.000 1.078 36 H CA 1.208 57.376 56.048 0.201 0.000 1.323 36 H CB 0.024 29.856 29.762 0.115 0.000 1.381 36 H HN 0.106 nan 8.280 nan 0.000 0.498 37 L N 0.317 121.746 121.223 0.344 0.000 2.191 37 L HA -0.117 4.223 4.340 0.000 0.000 0.212 37 L C 2.963 179.990 176.870 0.260 0.000 1.103 37 L CA 0.909 55.928 54.840 0.298 0.000 0.769 37 L CB -0.365 41.727 42.059 0.055 0.000 0.908 37 L HN 0.266 nan 8.230 nan 0.000 0.438 38 A N -0.319 122.596 122.820 0.158 0.000 1.970 38 A HA -0.163 4.157 4.320 0.000 0.000 0.216 38 A C 2.422 180.063 177.584 0.094 0.000 1.170 38 A CA 1.324 53.424 52.037 0.105 0.000 0.645 38 A CB -0.233 18.801 19.000 0.058 0.000 0.816 38 A HN 0.297 nan 8.150 nan 0.000 0.447 39 K N -1.004 119.436 120.400 0.067 0.000 2.044 39 K HA -0.114 4.206 4.320 0.000 0.000 0.204 39 K C 1.720 178.239 176.600 -0.135 0.000 1.049 39 K CA 1.123 57.370 56.287 -0.068 0.000 0.945 39 K CB -0.316 32.090 32.500 -0.157 0.000 0.724 39 K HN 0.628 nan 8.250 nan 0.000 0.440 40 H N -1.396 117.652 119.070 -0.036 0.000 2.524 40 H HA -0.039 4.517 4.556 0.000 0.000 0.282 40 H C 0.760 175.988 175.328 -0.165 0.000 1.016 40 H CA 0.882 56.869 56.048 -0.102 0.000 1.270 40 H CB 0.287 29.958 29.762 -0.152 0.000 1.394 40 H HN 0.195 nan 8.280 nan 0.000 0.568 41 F N -0.075 119.908 119.950 0.055 0.000 2.682 41 F HA 0.166 4.693 4.527 0.000 0.000 0.308 41 F C 0.846 176.648 175.800 0.003 0.000 1.093 41 F CA -0.135 57.886 58.000 0.036 0.000 1.244 41 F CB 0.624 39.650 39.000 0.043 0.000 1.052 41 F HN -0.258 nan 8.300 nan 0.000 0.573 42 S N 0.783 116.550 115.700 0.112 0.000 3.711 42 S HA -0.094 4.376 4.470 0.000 0.000 0.374 42 S C -0.176 174.456 174.600 0.054 0.000 0.969 42 S CA 0.465 58.692 58.200 0.046 0.000 1.198 42 S CB -1.928 61.277 63.200 0.008 0.000 0.903 42 S HN 0.132 nan 8.310 nan 0.000 0.493 43 V N -1.384 118.568 119.914 0.063 0.000 3.156 43 V HA 0.662 4.782 4.120 0.000 0.000 0.311 43 V C 0.033 176.137 176.094 0.017 0.000 1.208 43 V CA -1.382 60.937 62.300 0.032 0.000 1.063 43 V CB 1.338 33.173 31.823 0.021 0.000 1.098 43 V HN 0.183 nan 8.190 nan 0.000 0.452 44 D N 0.107 120.507 120.400 -0.000 0.000 2.283 44 D HA 0.312 4.952 4.640 0.000 0.000 0.248 44 D C 0.914 177.211 176.300 -0.004 0.000 1.072 44 D CA -0.253 53.746 54.000 -0.003 0.000 0.929 44 D CB 1.604 42.398 40.800 -0.010 0.000 1.182 44 D HN 0.675 nan 8.370 nan 0.000 0.433 45 E N 0.189 120.390 120.200 0.002 0.000 2.268 45 E HA -0.152 4.198 4.350 0.000 0.000 0.195 45 E C 0.447 177.044 176.600 -0.006 0.000 0.995 45 E CA 0.943 57.346 56.400 0.004 0.000 0.836 45 E CB 0.126 29.832 29.700 0.011 0.000 0.763 45 E HN 0.448 nan 8.360 nan 0.000 0.491 46 D N 0.488 120.881 120.400 -0.011 0.000 2.234 46 D HA -0.051 4.589 4.640 0.000 0.000 0.205 46 D C 1.645 177.928 176.300 -0.029 0.000 0.962 46 D CA 0.916 54.906 54.000 -0.016 0.000 0.855 46 D CB 0.079 40.870 40.800 -0.014 0.000 0.951 46 D HN 0.147 nan 8.370 nan 0.000 0.500 47 A N 0.511 123.308 122.820 -0.038 0.000 2.123 47 A HA 0.125 4.445 4.320 0.000 0.000 0.214 47 A C 0.897 178.431 177.584 -0.083 0.000 1.152 47 A CA 0.032 52.031 52.037 -0.063 0.000 0.728 47 A CB 0.017 18.978 19.000 -0.065 0.000 0.814 47 A HN 0.089 nan 8.150 nan 0.000 0.464 48 V N 1.572 121.448 119.914 -0.064 0.000 2.455 48 V HA 0.234 4.354 4.120 0.000 0.000 0.273 48 V C 0.517 176.573 176.094 -0.064 0.000 1.045 48 V CA -0.345 61.909 62.300 -0.077 0.000 0.976 48 V CB 0.729 32.521 31.823 -0.052 0.000 0.993 48 V HN 0.469 nan 8.190 nan 0.000 0.475 49 R N 5.773 126.227 120.500 -0.077 0.000 2.288 49 R HA 0.491 4.831 4.340 0.000 0.000 0.326 49 R C -1.310 174.965 176.300 -0.042 0.000 0.959 49 R CA -0.646 55.423 56.100 -0.051 0.000 0.834 49 R CB 0.943 31.213 30.300 -0.049 0.000 1.157 49 R HN 0.713 nan 8.270 nan 0.000 0.470 50 L N 4.098 125.306 121.223 -0.025 0.000 2.260 50 L HA 0.238 4.578 4.340 0.000 0.000 0.289 50 L C 0.201 177.066 176.870 -0.007 0.000 1.057 50 L CA -0.728 54.103 54.840 -0.015 0.000 0.811 50 L CB 1.139 43.199 42.059 0.001 0.000 1.184 50 L HN 0.584 nan 8.230 nan 0.000 0.429 51 D N 5.189 125.585 120.400 -0.006 0.000 2.424 51 D HA 0.072 4.712 4.640 0.000 0.000 0.244 51 D C -1.544 174.757 176.300 0.001 0.000 1.134 51 D CA -1.149 52.850 54.000 -0.002 0.000 0.881 51 D CB 1.284 42.085 40.800 0.002 0.000 1.191 51 D HN 0.244 nan 8.370 nan 0.000 0.445 52 P HA -0.229 nan 4.420 nan 0.000 0.220 52 P C 0.999 178.300 177.300 0.002 0.000 1.142 52 P CA 1.337 64.432 63.100 -0.009 0.000 0.801 52 P CB -0.013 31.674 31.700 -0.021 0.000 0.764 53 S N -1.475 114.229 115.700 0.007 0.000 2.383 53 S HA -0.138 4.332 4.470 0.000 0.000 0.227 53 S C 1.870 176.487 174.600 0.027 0.000 1.026 53 S CA 1.012 59.220 58.200 0.014 0.000 0.981 53 S CB -1.419 61.788 63.200 0.011 0.000 0.818 53 S HN 0.134 nan 8.310 nan 0.000 0.472 54 I N 2.253 122.840 120.570 0.028 0.000 2.252 54 I HA -0.125 4.045 4.170 0.000 0.000 0.245 54 I C 2.781 178.947 176.117 0.082 0.000 1.102 54 I CA 1.364 62.688 61.300 0.040 0.000 1.385 54 I CB -0.615 37.402 38.000 0.028 0.000 1.064 54 I HN 0.329 nan 8.210 nan 0.000 0.414 55 N N 1.382 120.133 118.700 0.085 0.000 2.084 55 N HA -0.218 4.522 4.740 0.000 0.000 0.190 55 N C 1.729 177.356 175.510 0.195 0.000 1.030 55 N CA 1.683 54.821 53.050 0.147 0.000 0.849 55 N CB -0.045 38.461 38.487 0.030 0.000 1.012 55 N HN 0.308 nan 8.380 nan 0.000 0.423 56 E N -0.615 119.640 120.200 0.092 0.000 2.204 56 E HA -0.043 4.307 4.350 0.000 0.000 0.194 56 E C 1.792 178.463 176.600 0.117 0.000 0.989 56 E CA 0.835 57.290 56.400 0.092 0.000 0.824 56 E CB -0.100 29.621 29.700 0.035 0.000 0.756 56 E HN 0.491 nan 8.360 nan 0.000 0.477 57 A N 1.276 124.154 122.820 0.096 0.000 1.897 57 A HA 0.009 4.329 4.320 0.000 0.000 0.215 57 A C 2.335 179.964 177.584 0.076 0.000 1.181 57 A CA 1.405 53.483 52.037 0.069 0.000 0.620 57 A CB -0.414 18.611 19.000 0.042 0.000 0.821 57 A HN 0.278 nan 8.150 nan 0.000 0.443 58 A N -2.157 120.727 122.820 0.107 0.000 2.016 58 A HA 0.005 4.325 4.320 0.000 0.000 0.217 58 A C 1.599 179.188 177.584 0.008 0.000 1.162 58 A CA 0.896 52.958 52.037 0.042 0.000 0.662 58 A CB -0.614 18.402 19.000 0.026 0.000 0.812 58 A HN 0.700 nan 8.150 nan 0.000 0.450 59 W N -0.699 120.594 121.300 -0.011 0.000 3.316 59 W HA 0.457 5.117 4.660 0.000 0.000 0.327 59 W C 2.129 178.645 176.519 -0.006 0.000 1.232 59 W CA -0.043 57.297 57.345 -0.009 0.000 1.805 59 W CB -0.003 29.452 29.460 -0.008 0.000 1.090 59 W HN 0.368 nan 8.180 nan 0.000 0.654 60 A N 1.047 123.970 122.820 0.171 0.000 1.903 60 A HA -0.215 4.105 4.320 0.000 0.000 0.219 60 A C 1.833 179.463 177.584 0.077 0.000 1.191 60 A CA 1.444 53.544 52.037 0.104 0.000 0.638 60 A CB -0.432 18.605 19.000 0.063 0.000 0.823 60 A HN 0.321 nan 8.150 nan 0.000 0.451 61 R N -0.905 119.624 120.500 0.049 0.000 2.702 61 R HA 0.405 4.745 4.340 0.000 0.000 0.314 61 R C 0.739 177.057 176.300 0.030 0.000 1.152 61 R CA 0.347 56.465 56.100 0.030 0.000 1.097 61 R CB -0.185 30.118 30.300 0.005 0.000 1.343 61 R HN 0.755 nan 8.270 nan 0.000 0.575 62 G N 0.990 109.835 108.800 0.076 0.000 2.587 62 G HA2 -0.306 3.654 3.960 0.000 0.000 0.212 62 G HA3 -0.306 3.654 3.960 0.000 0.000 0.212 62 G C -0.026 174.866 174.900 -0.013 0.000 1.327 62 G CA -0.186 44.969 45.100 0.092 0.000 0.898 62 G HN 0.347 nan 8.290 nan 0.000 0.551 63 R N -0.139 120.326 120.500 -0.059 0.000 2.210 63 R HA 0.395 4.735 4.340 0.000 0.000 0.203 63 R C 2.739 178.874 176.300 -0.275 0.000 1.010 63 R CA 1.787 57.691 56.100 -0.327 0.000 1.008 63 R CB -0.306 29.895 30.300 -0.166 0.000 0.923 63 R HN 0.849 nan 8.270 nan 0.000 0.469 64 A N 0.234 122.976 122.820 -0.130 0.000 1.997 64 A HA 0.115 4.435 4.320 0.000 0.000 0.212 64 A C 0.336 177.864 177.584 -0.095 0.000 1.178 64 A CA 0.274 52.253 52.037 -0.096 0.000 0.698 64 A CB 0.218 19.202 19.000 -0.026 0.000 0.842 64 A HN 0.213 nan 8.150 nan 0.000 0.458 65 N N 1.890 120.541 118.700 -0.083 0.000 2.817 65 N HA 0.203 4.943 4.740 0.000 0.000 0.234 65 N C -1.139 174.321 175.510 -0.082 0.000 1.066 65 N CA 0.121 53.132 53.050 -0.066 0.000 0.926 65 N CB 0.972 39.438 38.487 -0.035 0.000 1.176 65 N HN 0.149 nan 8.380 nan 0.000 0.506 66 T N 2.044 116.535 114.554 -0.105 0.000 2.875 66 T HA 0.350 4.700 4.350 0.000 0.000 0.284 66 T C -2.000 172.657 174.700 -0.071 0.000 0.995 66 T CA -1.189 60.844 62.100 -0.111 0.000 1.060 66 T CB 1.595 70.370 68.868 -0.155 0.000 0.967 66 T HN 0.279 nan 8.240 nan 0.000 0.476 67 P HA 0.134 nan 4.420 nan 0.000 0.271 67 P C 0.884 178.156 177.300 -0.045 0.000 1.216 67 P CA -0.306 62.770 63.100 -0.041 0.000 0.771 67 P CB 0.858 32.540 31.700 -0.030 0.000 0.864 68 S N 2.189 117.866 115.700 -0.039 0.000 2.440 68 S HA -0.103 4.367 4.470 0.000 0.000 0.238 68 S C 0.689 175.263 174.600 -0.043 0.000 1.010 68 S CA 0.876 59.053 58.200 -0.038 0.000 0.972 68 S CB -0.347 62.836 63.200 -0.029 0.000 0.774 68 S HN 0.509 nan 8.310 nan 0.000 0.501 69 K N -0.330 120.044 120.400 -0.043 0.000 2.466 69 K HA 0.766 5.086 4.320 0.000 0.000 0.260 69 K C -1.513 175.057 176.600 -0.050 0.000 1.011 69 K CA -0.842 55.413 56.287 -0.052 0.000 0.871 69 K CB 2.301 34.777 32.500 -0.041 0.000 1.404 69 K HN 0.174 nan 8.250 nan 0.000 0.450 70 I N 0.871 121.405 120.570 -0.059 0.000 2.702 70 I HA 0.222 4.392 4.170 0.000 0.000 0.287 70 I C -1.501 174.588 176.117 -0.047 0.000 1.342 70 I CA -0.493 60.779 61.300 -0.046 0.000 1.063 70 I CB 1.463 39.437 38.000 -0.043 0.000 1.331 70 I HN 0.501 nan 8.210 nan 0.000 0.427 71 R N 5.475 125.960 120.500 -0.026 0.000 2.347 71 R HA 0.607 4.947 4.340 0.000 0.000 0.304 71 R C -1.114 175.181 176.300 -0.007 0.000 1.072 71 R CA -0.330 55.761 56.100 -0.014 0.000 0.980 71 R CB 1.666 31.964 30.300 -0.004 0.000 0.986 71 R HN 0.363 nan 8.270 nan 0.000 0.448 72 V N 3.951 123.866 119.914 0.002 0.000 2.686 72 V HA 0.320 4.440 4.120 0.000 0.000 0.306 72 V C -0.805 175.311 176.094 0.035 0.000 1.065 72 V CA -0.857 61.449 62.300 0.009 0.000 0.894 72 V CB 2.058 33.877 31.823 -0.007 0.000 1.004 72 V HN 0.683 nan 8.190 nan 0.000 0.424 73 R N 4.490 125.006 120.500 0.027 0.000 2.229 73 R HA 0.796 5.136 4.340 0.000 0.000 0.332 73 R C -0.547 175.762 176.300 0.015 0.000 0.989 73 R CA -0.059 56.067 56.100 0.043 0.000 0.842 73 R CB 1.217 31.539 30.300 0.036 0.000 1.119 73 R HN 0.823 nan 8.270 nan 0.000 0.456 74 A N 3.177 126.009 122.820 0.020 0.000 2.355 74 A HA 0.791 5.111 4.320 0.000 0.000 0.317 74 A C -1.182 176.388 177.584 -0.023 0.000 1.094 74 A CA -0.657 51.301 52.037 -0.132 0.000 0.764 74 A CB 1.791 20.470 19.000 -0.535 0.000 1.230 74 A HN 0.806 nan 8.150 nan 0.000 0.448 75 A N 1.702 124.518 122.820 -0.007 0.000 2.340 75 A HA 0.830 5.150 4.320 0.000 0.000 0.331 75 A C -0.067 177.621 177.584 0.173 0.000 1.140 75 A CA -0.689 51.444 52.037 0.158 0.000 0.801 75 A CB 0.940 20.074 19.000 0.223 0.000 1.234 75 A HN 0.939 nan 8.150 nan 0.000 0.469 76 R N 1.581 122.258 120.500 0.295 0.000 2.439 76 R HA 0.703 5.043 4.340 0.000 0.000 0.310 76 R C -1.276 175.233 176.300 0.349 0.000 0.955 76 R CA -0.373 55.868 56.100 0.235 0.000 0.853 76 R CB 0.724 31.208 30.300 0.307 0.000 1.171 76 R HN 0.881 nan 8.270 nan 0.000 0.449 77 F N 0.137 120.113 119.950 0.043 0.000 3.215 77 F HA 0.590 5.117 4.527 0.000 0.000 0.326 77 F C -0.910 174.905 175.800 0.024 0.000 1.189 77 F CA -1.066 56.954 58.000 0.033 0.000 0.905 77 F CB 0.764 39.778 39.000 0.024 0.000 1.485 77 F HN 0.632 nan 8.300 nan 0.000 0.508 78 E N -0.209 120.148 120.200 0.261 0.000 9.117 78 E HA -0.181 4.169 4.350 0.000 0.000 0.474 78 E C 0.228 176.862 176.600 0.056 0.000 1.367 78 E CA 0.806 57.279 56.400 0.122 0.000 2.381 78 E CB -0.050 29.644 29.700 -0.009 0.000 1.023 78 E HN 0.841 nan 8.360 nan 0.000 0.272 79 E N 1.296 121.522 120.200 0.043 0.000 2.072 79 E HA -0.193 4.157 4.350 0.000 0.000 0.191 79 E C 1.708 178.313 176.600 0.009 0.000 0.985 79 E CA 1.889 58.305 56.400 0.027 0.000 0.801 79 E CB -0.134 29.582 29.700 0.026 0.000 0.750 79 E HN 0.508 nan 8.360 nan 0.000 0.452 80 E N 1.357 121.553 120.200 -0.007 0.000 2.170 80 E HA 0.033 4.383 4.350 0.000 0.000 0.191 80 E C 0.188 176.772 176.600 -0.027 0.000 0.981 80 E CA 0.872 57.262 56.400 -0.016 0.000 0.830 80 E CB 0.098 29.784 29.700 -0.024 0.000 0.775 80 E HN 0.260 nan 8.360 nan 0.000 0.470 81 G N 1.850 110.622 108.800 -0.047 0.000 3.338 81 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 81 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 81 G C -0.767 174.066 174.900 -0.112 0.000 1.053 81 G CA 0.035 45.097 45.100 -0.063 0.000 0.852 81 G HN 0.345 nan 8.290 nan 0.000 0.545 82 E N 0.306 120.382 120.200 -0.206 0.000 2.454 82 E HA 0.900 5.250 4.350 0.000 0.000 0.279 82 E C -0.303 176.104 176.600 -0.321 0.000 1.029 82 E CA -0.585 55.665 56.400 -0.250 0.000 0.831 82 E CB 1.255 30.786 29.700 -0.282 0.000 1.405 82 E HN 2.024 nan 8.360 nan 0.000 0.463 83 A N 1.233 123.890 122.820 -0.271 0.000 2.375 83 A HA 0.648 4.968 4.320 0.000 0.000 0.295 83 A C -1.027 176.429 177.584 -0.213 0.000 1.066 83 A CA -0.716 51.160 52.037 -0.269 0.000 0.722 83 A CB 0.460 19.270 19.000 -0.317 0.000 1.206 83 A HN 0.569 nan 8.150 nan 0.000 0.435 84 I N 3.045 123.534 120.570 -0.134 0.000 2.331 84 I HA 0.438 4.608 4.170 0.000 0.000 0.292 84 I C -0.605 175.479 176.117 -0.056 0.000 0.998 84 I CA -0.599 60.676 61.300 -0.041 0.000 1.267 84 I CB 1.570 39.627 38.000 0.094 0.000 1.386 84 I HN 0.345 nan 8.210 nan 0.000 0.476 85 V N 5.974 125.848 119.914 -0.068 0.000 2.735 85 V HA 0.537 4.657 4.120 0.000 0.000 0.310 85 V C -0.365 175.711 176.094 -0.030 0.000 1.061 85 V CA -0.625 61.631 62.300 -0.073 0.000 0.913 85 V CB 1.939 33.695 31.823 -0.111 0.000 1.005 85 V HN 0.888 nan 8.190 nan 0.000 0.428 86 E N 2.756 122.946 120.200 -0.017 0.000 2.429 86 E HA 0.862 5.212 4.350 0.000 0.000 0.276 86 E C -0.773 175.828 176.600 0.002 0.000 0.953 86 E CA -1.026 55.372 56.400 -0.003 0.000 0.787 86 E CB 2.246 31.949 29.700 0.005 0.000 1.307 86 E HN 0.804 nan 8.360 nan 0.000 0.458 87 A N 0.795 123.619 122.820 0.006 0.000 2.287 87 A HA 0.561 4.881 4.320 0.000 0.000 0.273 87 A C -0.240 177.349 177.584 0.009 0.000 1.091 87 A CA -0.032 52.010 52.037 0.007 0.000 0.817 87 A CB 0.461 19.467 19.000 0.010 0.000 1.069 87 A HN 0.757 nan 8.150 nan 0.000 0.492 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.406 56.400 0.010 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440