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 1yj9_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 0.000 176.683 176.600 0.138 0.000 1.382 7 E CA 0.000 56.523 56.400 0.204 0.000 0.976 7 E CB 0.000 29.802 29.700 0.170 0.000 0.812 8 R N 0.145 120.759 120.500 0.190 0.000 2.774 8 R HA 0.486 4.826 4.340 0.000 0.000 0.279 8 R C -1.999 174.399 176.300 0.165 0.000 1.022 8 R CA -0.839 55.340 56.100 0.131 0.000 0.855 8 R CB 0.728 31.067 30.300 0.065 0.000 1.279 8 R HN 0.158 nan 8.270 nan 0.000 0.485 9 V N 1.725 121.702 119.914 0.106 0.000 2.398 9 V HA 0.547 4.667 4.120 0.000 0.000 0.286 9 V C -0.525 175.617 176.094 0.082 0.000 1.026 9 V CA -0.534 61.819 62.300 0.088 0.000 0.868 9 V CB 1.584 33.437 31.823 0.050 0.000 0.982 9 V HN 0.506 nan 8.190 nan 0.000 0.443 10 V N 3.471 123.434 119.914 0.083 0.000 2.823 10 V HA 0.487 4.607 4.120 0.000 0.000 0.312 10 V C 0.072 176.157 176.094 -0.015 0.000 1.072 10 V CA -0.562 61.773 62.300 0.058 0.000 0.937 10 V CB 2.571 34.482 31.823 0.146 0.000 1.013 10 V HN 0.847 nan 8.190 nan 0.000 0.430 11 T N 5.755 120.285 114.554 -0.040 0.000 2.744 11 T HA 0.531 4.881 4.350 0.000 0.000 0.291 11 T C -0.266 174.335 174.700 -0.166 0.000 0.957 11 T CA -0.166 61.889 62.100 -0.075 0.000 1.002 11 T CB 0.244 69.088 68.868 -0.039 0.000 0.919 11 T HN 0.302 nan 8.240 nan 0.000 0.468 12 I N 6.767 127.201 120.570 -0.227 0.000 2.336 12 I HA 0.364 4.534 4.170 0.000 0.000 0.292 12 I C -2.233 173.785 176.117 -0.166 0.000 0.991 12 I CA -3.388 57.699 61.300 -0.354 0.000 1.227 12 I CB 1.149 38.920 38.000 -0.381 0.000 1.366 12 I HN 0.317 nan 8.210 nan 0.000 0.466 13 P HA 0.383 nan 4.420 nan 0.000 0.296 13 P C -0.511 176.772 177.300 -0.029 0.000 1.306 13 P CA -0.449 62.629 63.100 -0.037 0.000 0.818 13 P CB 1.731 33.436 31.700 0.009 0.000 0.969 14 L N 3.921 125.125 121.223 -0.032 0.000 3.209 14 L HA 0.339 4.679 4.340 0.000 0.000 0.279 14 L C 2.074 178.929 176.870 -0.025 0.000 1.301 14 L CA -0.381 54.441 54.840 -0.031 0.000 1.004 14 L CB -0.159 41.872 42.059 -0.047 0.000 1.402 14 L HN 0.333 nan 8.230 nan 0.000 0.577 15 R N -1.710 118.782 120.500 -0.013 0.000 2.153 15 R HA -0.054 4.286 4.340 0.000 0.000 0.218 15 R C 0.406 176.700 176.300 -0.010 0.000 1.072 15 R CA 1.079 57.172 56.100 -0.011 0.000 0.990 15 R CB -0.160 30.139 30.300 -0.003 0.000 0.889 15 R HN 0.151 nan 8.270 nan 0.000 0.452 16 D N 1.281 121.679 120.400 -0.003 0.000 2.363 16 D HA 0.072 4.712 4.640 0.000 0.000 0.226 16 D C 1.332 177.624 176.300 -0.014 0.000 1.020 16 D CA 0.846 54.845 54.000 -0.002 0.000 0.892 16 D CB 0.474 41.281 40.800 0.012 0.000 0.900 16 D HN 0.445 nan 8.370 nan 0.000 0.531 17 A N 0.106 122.911 122.820 -0.026 0.000 2.208 17 A HA -0.014 4.306 4.320 0.000 0.000 0.209 17 A C 1.854 179.410 177.584 -0.047 0.000 1.161 17 A CA 0.299 52.309 52.037 -0.044 0.000 0.782 17 A CB -0.083 18.879 19.000 -0.062 0.000 0.816 17 A HN 0.089 nan 8.150 nan 0.000 0.477 18 R N -0.544 119.935 120.500 -0.034 0.000 2.299 18 R HA 0.153 4.493 4.340 0.000 0.000 0.197 18 R C 1.979 178.266 176.300 -0.021 0.000 0.971 18 R CA 0.681 56.764 56.100 -0.029 0.000 1.030 18 R CB -0.137 30.149 30.300 -0.022 0.000 0.932 18 R HN 0.448 nan 8.270 nan 0.000 0.477 19 A N 1.159 123.968 122.820 -0.019 0.000 2.016 19 A HA -0.077 4.243 4.320 0.000 0.000 0.217 19 A C 0.910 178.484 177.584 -0.017 0.000 1.162 19 A CA 0.382 52.411 52.037 -0.013 0.000 0.662 19 A CB 0.036 19.030 19.000 -0.009 0.000 0.812 19 A HN 0.173 nan 8.150 nan 0.000 0.450 20 E N 1.155 121.337 120.200 -0.030 0.000 2.343 20 E HA 0.327 4.677 4.350 0.000 0.000 0.269 20 E C -2.497 174.076 176.600 -0.045 0.000 1.047 20 E CA -2.647 53.728 56.400 -0.042 0.000 0.874 20 E CB 0.561 30.223 29.700 -0.064 0.000 1.033 20 E HN 0.137 nan 8.360 nan 0.000 0.409 21 P HA -0.088 nan 4.420 nan 0.000 0.262 21 P C -0.114 177.163 177.300 -0.038 0.000 1.182 21 P CA 0.139 63.242 63.100 0.004 0.000 0.761 21 P CB 0.579 32.320 31.700 0.070 0.000 0.795 22 N N 2.476 121.189 118.700 0.022 0.000 2.096 22 N HA -0.212 4.528 4.740 0.000 0.000 0.195 22 N C 1.559 177.063 175.510 -0.012 0.000 1.017 22 N CA 1.508 54.558 53.050 -0.001 0.000 0.870 22 N CB -0.877 37.623 38.487 0.023 0.000 1.024 22 N HN 0.687 nan 8.380 nan 0.000 0.434 23 H N 0.052 119.094 119.070 -0.047 0.000 2.566 23 H HA 0.143 4.699 4.556 0.000 0.000 0.277 23 H C -0.026 175.263 175.328 -0.064 0.000 1.046 23 H CA 0.601 56.620 56.048 -0.048 0.000 1.172 23 H CB -0.136 29.612 29.762 -0.024 0.000 1.319 23 H HN 0.205 nan 8.280 nan 0.000 0.621 24 K N 0.436 120.595 120.400 -0.401 0.000 2.665 24 K HA 0.232 4.552 4.320 0.000 0.000 0.194 24 K C 1.383 177.817 176.600 -0.276 0.000 1.135 24 K CA -0.302 55.758 56.287 -0.378 0.000 1.089 24 K CB 0.904 33.129 32.500 -0.459 0.000 0.817 24 K HN 0.034 nan 8.250 nan 0.000 0.506 25 R N 1.027 121.379 120.500 -0.248 0.000 2.083 25 R HA -0.135 4.205 4.340 0.000 0.000 0.237 25 R C 2.255 178.380 176.300 -0.292 0.000 1.137 25 R CA 1.765 57.734 56.100 -0.219 0.000 0.951 25 R CB -0.431 29.760 30.300 -0.181 0.000 0.851 25 R HN 0.216 nan 8.270 nan 0.000 0.434 26 A N 2.156 124.683 122.820 -0.489 0.000 1.869 26 A HA -0.294 4.026 4.320 0.000 0.000 0.218 26 A C 1.628 178.951 177.584 -0.436 0.000 1.203 26 A CA 2.405 53.972 52.037 -0.783 0.000 0.638 26 A CB -0.829 17.072 19.000 -1.831 0.000 0.831 26 A HN 0.330 nan 8.150 nan 0.000 0.450 27 D N -0.609 119.633 120.400 -0.263 0.000 2.104 27 D HA -0.159 4.481 4.640 0.000 0.000 0.194 27 D C 1.873 178.164 176.300 -0.014 0.000 0.994 27 D CA 1.737 55.751 54.000 0.022 0.000 0.830 27 D CB -0.246 40.586 40.800 0.052 0.000 0.959 27 D HN 0.450 nan 8.370 nan 0.000 0.452 28 K N 0.960 121.315 120.400 -0.075 0.000 2.057 28 K HA 0.035 4.355 4.320 0.000 0.000 0.206 28 K C 1.855 178.430 176.600 -0.042 0.000 1.050 28 K CA 1.382 57.637 56.287 -0.052 0.000 0.935 28 K CB -0.648 31.811 32.500 -0.069 0.000 0.715 28 K HN 0.078 nan 8.250 nan 0.000 0.439 29 A N 0.475 123.251 122.820 -0.074 0.000 1.865 29 A HA -0.193 4.127 4.320 0.000 0.000 0.217 29 A C 2.193 179.766 177.584 -0.018 0.000 1.191 29 A CA 2.167 54.169 52.037 -0.059 0.000 0.623 29 A CB -0.682 18.258 19.000 -0.099 0.000 0.826 29 A HN 0.414 nan 8.150 nan 0.000 0.444 30 M N -0.165 119.440 119.600 0.008 0.000 2.255 30 M HA -0.127 4.353 4.480 0.000 0.000 0.259 30 M C 1.691 178.019 176.300 0.045 0.000 1.071 30 M CA 1.449 56.788 55.300 0.064 0.000 1.074 30 M CB -0.642 32.054 32.600 0.160 0.000 1.384 30 M HN 0.483 nan 8.290 nan 0.000 0.415 31 I N -1.718 118.871 120.570 0.032 0.000 2.400 31 I HA -0.239 3.931 4.170 0.000 0.000 0.248 31 I C 1.970 178.105 176.117 0.030 0.000 1.109 31 I CA 0.649 61.966 61.300 0.028 0.000 1.425 31 I CB -0.405 37.608 38.000 0.020 0.000 1.094 31 I HN 0.203 nan 8.210 nan 0.000 0.425 32 L N 0.727 121.964 121.223 0.025 0.000 2.079 32 L HA -0.241 4.099 4.340 0.000 0.000 0.210 32 L C 2.532 179.441 176.870 0.065 0.000 1.081 32 L CA 1.563 56.428 54.840 0.042 0.000 0.752 32 L CB -0.493 41.580 42.059 0.023 0.000 0.896 32 L HN 0.262 nan 8.230 nan 0.000 0.433 33 I N -0.554 120.035 120.570 0.032 0.000 2.179 33 I HA -0.300 3.870 4.170 0.000 0.000 0.242 33 I C 2.854 179.005 176.117 0.057 0.000 1.088 33 I CA 1.241 62.554 61.300 0.021 0.000 1.357 33 I CB -0.372 37.623 38.000 -0.009 0.000 1.051 33 I HN 0.258 nan 8.210 nan 0.000 0.409 34 R N 1.299 121.822 120.500 0.038 0.000 2.092 34 R HA -0.164 4.176 4.340 0.000 0.000 0.231 34 R C 2.000 178.329 176.300 0.048 0.000 1.119 34 R CA 1.461 57.576 56.100 0.025 0.000 0.970 34 R CB -0.057 30.250 30.300 0.012 0.000 0.864 34 R HN 0.429 nan 8.270 nan 0.000 0.440 35 E N -0.779 119.460 120.200 0.066 0.000 2.208 35 E HA -0.207 4.143 4.350 0.000 0.000 0.193 35 E C 1.833 178.495 176.600 0.104 0.000 0.988 35 E CA 0.704 57.142 56.400 0.063 0.000 0.828 35 E CB -0.207 29.525 29.700 0.053 0.000 0.763 35 E HN 0.480 nan 8.360 nan 0.000 0.478 36 H N 1.621 120.731 119.070 0.066 0.000 2.284 36 H HA -0.037 4.519 4.556 0.000 0.000 0.304 36 H C 2.219 177.683 175.328 0.227 0.000 1.069 36 H CA 1.186 57.334 56.048 0.165 0.000 1.327 36 H CB -0.113 29.735 29.762 0.143 0.000 1.387 36 H HN 0.091 nan 8.280 nan 0.000 0.498 37 L N 0.573 121.980 121.223 0.308 0.000 1.990 37 L HA -0.220 4.120 4.340 0.000 0.000 0.213 37 L C 3.178 180.124 176.870 0.126 0.000 1.072 37 L CA 1.344 56.260 54.840 0.125 0.000 0.755 37 L CB -0.826 41.138 42.059 -0.159 0.000 0.889 37 L HN 0.286 nan 8.230 nan 0.000 0.432 38 A N 0.012 122.865 122.820 0.056 0.000 1.948 38 A HA -0.304 4.016 4.320 0.000 0.000 0.220 38 A C 2.422 180.035 177.584 0.049 0.000 1.177 38 A CA 2.400 54.464 52.037 0.045 0.000 0.636 38 A CB -0.544 18.463 19.000 0.012 0.000 0.815 38 A HN 0.435 nan 8.150 nan 0.000 0.449 39 K N -1.536 118.859 120.400 -0.010 0.000 2.031 39 K HA -0.142 4.178 4.320 0.000 0.000 0.205 39 K C 1.784 178.284 176.600 -0.167 0.000 1.049 39 K CA 1.238 57.439 56.287 -0.144 0.000 0.939 39 K CB -0.293 32.023 32.500 -0.306 0.000 0.717 39 K HN 0.631 nan 8.250 nan 0.000 0.438 40 H N -1.303 117.792 119.070 0.041 0.000 2.546 40 H HA -0.029 4.527 4.556 0.000 0.000 0.277 40 H C 0.520 175.918 175.328 0.117 0.000 1.004 40 H CA 0.813 56.904 56.048 0.073 0.000 1.231 40 H CB 0.298 30.112 29.762 0.086 0.000 1.382 40 H HN 0.201 nan 8.280 nan 0.000 0.580 41 F N -0.210 119.769 119.950 0.048 0.000 2.688 41 F HA 0.170 4.697 4.527 0.000 0.000 0.310 41 F C 1.037 176.834 175.800 -0.004 0.000 1.098 41 F CA -0.295 57.722 58.000 0.030 0.000 1.228 41 F CB 0.523 39.542 39.000 0.031 0.000 1.042 41 F HN -0.217 nan 8.300 nan 0.000 0.557 42 S N -0.058 115.708 115.700 0.110 0.000 3.521 42 S HA -0.136 4.334 4.470 0.000 0.000 0.328 42 S C 0.288 174.917 174.600 0.048 0.000 1.165 42 S CA 0.573 58.799 58.200 0.043 0.000 0.941 42 S CB -1.991 61.217 63.200 0.014 0.000 0.951 42 S HN 0.086 nan 8.310 nan 0.000 0.539 43 V N 0.356 120.312 119.914 0.069 0.000 3.284 43 V HA 0.555 4.675 4.120 0.000 0.000 0.309 43 V C 0.249 176.350 176.094 0.010 0.000 1.190 43 V CA -1.019 61.300 62.300 0.032 0.000 1.038 43 V CB 1.297 33.135 31.823 0.026 0.000 1.198 43 V HN 0.197 nan 8.190 nan 0.000 0.465 44 D N -0.037 120.359 120.400 -0.007 0.000 2.185 44 D HA 0.302 4.942 4.640 0.000 0.000 0.247 44 D C 0.810 177.100 176.300 -0.016 0.000 1.027 44 D CA -0.409 53.585 54.000 -0.010 0.000 0.861 44 D CB 1.913 42.706 40.800 -0.012 0.000 1.202 44 D HN 0.592 nan 8.370 nan 0.000 0.453 45 E N 0.738 120.931 120.200 -0.012 0.000 2.284 45 E HA -0.225 4.125 4.350 0.000 0.000 0.200 45 E C 1.040 177.629 176.600 -0.017 0.000 1.008 45 E CA 1.099 57.492 56.400 -0.012 0.000 0.829 45 E CB 0.097 29.794 29.700 -0.004 0.000 0.744 45 E HN 0.499 nan 8.360 nan 0.000 0.491 46 D N 0.324 120.713 120.400 -0.018 0.000 2.289 46 D HA -0.040 4.600 4.640 0.000 0.000 0.207 46 D C 1.619 177.901 176.300 -0.029 0.000 0.966 46 D CA 0.872 54.860 54.000 -0.019 0.000 0.868 46 D CB 0.082 40.873 40.800 -0.015 0.000 0.943 46 D HN 0.168 nan 8.370 nan 0.000 0.514 47 A N 0.719 123.517 122.820 -0.037 0.000 2.195 47 A HA 0.248 4.568 4.320 0.000 0.000 0.210 47 A C 1.055 178.593 177.584 -0.077 0.000 1.165 47 A CA -0.183 51.821 52.037 -0.055 0.000 0.806 47 A CB 0.179 19.145 19.000 -0.057 0.000 0.847 47 A HN 0.104 nan 8.150 nan 0.000 0.482 48 V N 1.727 121.600 119.914 -0.068 0.000 2.455 48 V HA 0.296 4.416 4.120 0.000 0.000 0.273 48 V C 0.384 176.435 176.094 -0.072 0.000 1.045 48 V CA -0.209 62.038 62.300 -0.088 0.000 0.976 48 V CB 0.511 32.287 31.823 -0.078 0.000 0.993 48 V HN 0.626 nan 8.190 nan 0.000 0.475 49 R N 6.064 126.515 120.500 -0.083 0.000 2.338 49 R HA 0.667 5.007 4.340 0.000 0.000 0.317 49 R C -1.460 174.809 176.300 -0.052 0.000 0.968 49 R CA -0.459 55.607 56.100 -0.056 0.000 0.849 49 R CB 1.009 31.281 30.300 -0.047 0.000 1.128 49 R HN 0.658 nan 8.270 nan 0.000 0.448 50 L N 3.800 125.002 121.223 -0.035 0.000 2.298 50 L HA 0.351 4.691 4.340 0.000 0.000 0.284 50 L C -0.397 176.463 176.870 -0.017 0.000 1.013 50 L CA -1.105 53.718 54.840 -0.029 0.000 0.824 50 L CB 1.653 43.701 42.059 -0.018 0.000 1.221 50 L HN 0.784 nan 8.230 nan 0.000 0.418 51 D N 4.978 125.370 120.400 -0.013 0.000 2.424 51 D HA 0.084 4.724 4.640 0.000 0.000 0.244 51 D C -1.579 174.718 176.300 -0.006 0.000 1.134 51 D CA -1.096 52.900 54.000 -0.007 0.000 0.881 51 D CB 1.352 42.152 40.800 -0.000 0.000 1.191 51 D HN 0.243 nan 8.370 nan 0.000 0.445 52 P HA -0.266 nan 4.420 nan 0.000 0.219 52 P C 1.140 178.439 177.300 -0.002 0.000 1.145 52 P CA 1.515 64.606 63.100 -0.016 0.000 0.813 52 P CB -0.044 31.640 31.700 -0.027 0.000 0.771 53 S N -0.923 114.779 115.700 0.003 0.000 2.359 53 S HA -0.210 4.260 4.470 0.000 0.000 0.224 53 S C 1.905 176.518 174.600 0.023 0.000 1.035 53 S CA 1.394 59.601 58.200 0.011 0.000 1.018 53 S CB -1.663 61.542 63.200 0.008 0.000 0.876 53 S HN 0.128 nan 8.310 nan 0.000 0.448 54 I N 2.427 123.009 120.570 0.020 0.000 2.226 54 I HA -0.176 3.994 4.170 0.000 0.000 0.245 54 I C 2.821 178.981 176.117 0.072 0.000 1.100 54 I CA 1.579 62.897 61.300 0.031 0.000 1.374 54 I CB -0.718 37.291 38.000 0.015 0.000 1.057 54 I HN 0.362 nan 8.210 nan 0.000 0.413 55 N N 1.397 120.139 118.700 0.071 0.000 2.025 55 N HA -0.233 4.507 4.740 0.000 0.000 0.194 55 N C 1.745 177.372 175.510 0.195 0.000 1.044 55 N CA 1.808 54.935 53.050 0.128 0.000 0.851 55 N CB -0.118 38.367 38.487 -0.003 0.000 1.036 55 N HN 0.257 nan 8.380 nan 0.000 0.422 56 E N -0.413 119.842 120.200 0.091 0.000 2.160 56 E HA -0.165 4.185 4.350 0.000 0.000 0.195 56 E C 1.866 178.545 176.600 0.131 0.000 0.991 56 E CA 1.071 57.534 56.400 0.106 0.000 0.810 56 E CB -0.213 29.514 29.700 0.044 0.000 0.742 56 E HN 0.520 nan 8.360 nan 0.000 0.466 57 A N 1.238 124.117 122.820 0.099 0.000 1.877 57 A HA -0.119 4.201 4.320 0.000 0.000 0.216 57 A C 2.367 179.996 177.584 0.075 0.000 1.186 57 A CA 1.729 53.807 52.037 0.068 0.000 0.620 57 A CB -0.660 18.364 19.000 0.040 0.000 0.822 57 A HN 0.310 nan 8.150 nan 0.000 0.443 58 A N -2.268 120.616 122.820 0.107 0.000 2.014 58 A HA -0.025 4.295 4.320 0.000 0.000 0.218 58 A C 1.633 179.203 177.584 -0.024 0.000 1.163 58 A CA 1.068 53.124 52.037 0.031 0.000 0.652 58 A CB -0.640 18.376 19.000 0.028 0.000 0.808 58 A HN 0.717 nan 8.150 nan 0.000 0.449 59 W N -0.706 120.585 121.300 -0.014 0.000 3.278 59 W HA 0.469 5.129 4.660 -0.000 0.000 0.308 59 W C 2.148 178.662 176.519 -0.008 0.000 1.253 59 W CA -0.141 57.198 57.345 -0.011 0.000 1.759 59 W CB -0.135 29.319 29.460 -0.010 0.000 1.093 59 W HN 0.370 nan 8.180 nan 0.000 0.648 60 A N 1.232 124.145 122.820 0.155 0.000 1.869 60 A HA -0.227 4.093 4.320 0.000 0.000 0.218 60 A C 1.888 179.511 177.584 0.065 0.000 1.203 60 A CA 1.514 53.608 52.037 0.094 0.000 0.638 60 A CB -0.555 18.478 19.000 0.055 0.000 0.831 60 A HN 0.310 nan 8.150 nan 0.000 0.450 61 R N -0.503 120.014 120.500 0.028 0.000 2.423 61 R HA 0.369 4.709 4.340 0.000 0.000 0.248 61 R C 0.654 176.957 176.300 0.004 0.000 1.019 61 R CA 0.373 56.480 56.100 0.011 0.000 1.119 61 R CB -0.509 29.785 30.300 -0.010 0.000 1.176 61 R HN 0.807 nan 8.270 nan 0.000 0.526 62 G N 0.836 109.656 108.800 0.033 0.000 2.661 62 G HA2 -0.276 3.684 3.960 0.000 0.000 0.685 62 G HA3 -0.276 3.684 3.960 0.000 0.000 0.685 62 G C -0.041 174.788 174.900 -0.118 0.000 1.298 62 G CA -0.313 44.805 45.100 0.030 0.000 0.855 62 G HN 0.321 nan 8.290 nan 0.000 0.560 63 R N -0.071 120.342 120.500 -0.144 0.000 2.189 63 R HA 0.205 4.545 4.340 0.000 0.000 0.223 63 R C 2.418 178.520 176.300 -0.329 0.000 1.092 63 R CA 2.286 58.130 56.100 -0.426 0.000 0.989 63 R CB -0.316 29.851 30.300 -0.221 0.000 0.876 63 R HN 1.090 nan 8.270 nan 0.000 0.457 64 A N -0.560 122.159 122.820 -0.168 0.000 2.390 64 A HA 0.204 4.524 4.320 0.000 0.000 0.232 64 A C 0.063 177.584 177.584 -0.105 0.000 1.233 64 A CA -0.301 51.664 52.037 -0.120 0.000 0.907 64 A CB 0.418 19.394 19.000 -0.040 0.000 0.967 64 A HN 0.197 nan 8.150 nan 0.000 0.512 65 N N 0.794 119.425 118.700 -0.115 0.000 2.660 65 N HA 0.081 4.821 4.740 0.000 0.000 0.316 65 N C -0.659 174.791 175.510 -0.100 0.000 1.774 65 N CA 0.114 53.113 53.050 -0.084 0.000 0.946 65 N CB 0.964 39.421 38.487 -0.050 0.000 1.322 65 N HN 0.193 nan 8.380 nan 0.000 0.492 66 T N 2.102 116.574 114.554 -0.137 0.000 2.869 66 T HA 0.248 4.598 4.350 0.000 0.000 0.295 66 T C -2.132 172.516 174.700 -0.085 0.000 0.987 66 T CA -1.131 60.888 62.100 -0.135 0.000 1.109 66 T CB 0.700 69.454 68.868 -0.190 0.000 0.932 66 T HN 0.153 nan 8.240 nan 0.000 0.518 67 P HA 0.119 nan 4.420 nan 0.000 0.270 67 P C 0.525 177.797 177.300 -0.047 0.000 1.223 67 P CA -0.277 62.795 63.100 -0.045 0.000 0.785 67 P CB 0.657 32.336 31.700 -0.034 0.000 0.923 68 S N 0.202 115.880 115.700 -0.037 0.000 2.496 68 S HA 0.055 4.525 4.470 0.000 0.000 0.224 68 S C 0.724 175.303 174.600 -0.035 0.000 0.996 68 S CA 0.482 58.662 58.200 -0.034 0.000 0.927 68 S CB -0.127 63.057 63.200 -0.025 0.000 0.774 68 S HN 0.427 nan 8.310 nan 0.000 0.524 69 K N -0.016 120.362 120.400 -0.037 0.000 2.213 69 K HA 0.767 5.087 4.320 0.000 0.000 0.254 69 K C -1.474 175.096 176.600 -0.049 0.000 1.062 69 K CA -1.017 55.244 56.287 -0.044 0.000 0.884 69 K CB 1.937 34.416 32.500 -0.034 0.000 1.437 69 K HN 0.151 nan 8.250 nan 0.000 0.464 70 I N 0.889 121.425 120.570 -0.056 0.000 2.776 70 I HA 0.038 4.208 4.170 0.000 0.000 0.281 70 I C -1.608 174.473 176.117 -0.060 0.000 1.620 70 I CA -0.280 60.989 61.300 -0.051 0.000 1.172 70 I CB 0.855 38.824 38.000 -0.052 0.000 1.593 70 I HN 0.505 nan 8.210 nan 0.000 0.418 71 R N 4.726 125.202 120.500 -0.038 0.000 2.543 71 R HA 0.711 5.051 4.340 0.000 0.000 0.277 71 R C -1.107 175.176 176.300 -0.028 0.000 1.074 71 R CA -0.219 55.862 56.100 -0.031 0.000 1.076 71 R CB 1.762 32.054 30.300 -0.014 0.000 0.993 71 R HN 0.395 nan 8.270 nan 0.000 0.459 72 V N 3.174 123.073 119.914 -0.024 0.000 2.932 72 V HA 0.349 4.469 4.120 0.000 0.000 0.307 72 V C -1.196 174.904 176.094 0.010 0.000 1.147 72 V CA -0.829 61.460 62.300 -0.019 0.000 0.951 72 V CB 2.198 33.993 31.823 -0.048 0.000 1.031 72 V HN 0.720 nan 8.190 nan 0.000 0.426 73 R N 4.060 124.569 120.500 0.015 0.000 2.295 73 R HA 0.837 5.177 4.340 0.000 0.000 0.324 73 R C -0.657 175.664 176.300 0.035 0.000 0.968 73 R CA 0.025 56.152 56.100 0.046 0.000 0.837 73 R CB 1.438 31.764 30.300 0.043 0.000 1.133 73 R HN 0.899 nan 8.270 nan 0.000 0.450 74 A N 3.035 125.903 122.820 0.080 0.000 2.386 74 A HA 0.824 5.144 4.320 0.000 0.000 0.311 74 A C -1.314 176.397 177.584 0.212 0.000 1.068 74 A CA -0.621 51.419 52.037 0.006 0.000 0.743 74 A CB 1.860 20.619 19.000 -0.402 0.000 1.258 74 A HN 0.823 nan 8.150 nan 0.000 0.429 75 A N 1.282 124.208 122.820 0.177 0.000 2.354 75 A HA 0.914 5.234 4.320 0.000 0.000 0.321 75 A C -0.156 177.594 177.584 0.277 0.000 1.125 75 A CA -0.739 51.487 52.037 0.314 0.000 0.799 75 A CB 1.206 20.427 19.000 0.368 0.000 1.293 75 A HN 1.048 nan 8.150 nan 0.000 0.452 76 R N 0.566 121.279 120.500 0.355 0.000 2.574 76 R HA 0.705 5.045 4.340 0.000 0.000 0.288 76 R C -1.528 174.915 176.300 0.239 0.000 1.004 76 R CA -0.385 55.818 56.100 0.172 0.000 0.895 76 R CB 1.013 31.488 30.300 0.292 0.000 1.191 76 R HN 1.147 nan 8.270 nan 0.000 0.444 77 F N -0.015 119.981 119.950 0.077 0.000 3.410 77 F HA 0.524 5.051 4.527 0.000 0.000 0.328 77 F C -1.048 174.774 175.800 0.037 0.000 1.099 77 F CA -0.797 57.234 58.000 0.050 0.000 0.841 77 F CB 0.430 39.455 39.000 0.042 0.000 1.527 77 F HN 0.807 nan 8.300 nan 0.000 0.478 78 E N -0.144 120.284 120.200 0.380 0.000 8.579 78 E HA -0.156 4.194 4.350 0.000 0.000 0.541 78 E C 0.066 176.731 176.600 0.108 0.000 1.412 78 E CA 0.741 57.282 56.400 0.235 0.000 2.608 78 E CB -0.252 29.567 29.700 0.199 0.000 0.975 78 E HN 0.922 nan 8.360 nan 0.000 0.263 79 E N 1.090 121.339 120.200 0.081 0.000 2.463 79 E HA -0.147 4.203 4.350 0.000 0.000 0.201 79 E C 1.283 177.901 176.600 0.031 0.000 1.045 79 E CA 1.917 58.347 56.400 0.050 0.000 0.872 79 E CB 0.041 29.767 29.700 0.042 0.000 0.797 79 E HN 0.467 nan 8.360 nan 0.000 0.538 80 E N 0.406 120.618 120.200 0.021 0.000 2.568 80 E HA 0.174 4.524 4.350 0.000 0.000 0.220 80 E C 0.209 176.806 176.600 -0.005 0.000 0.869 80 E CA 0.510 56.913 56.400 0.006 0.000 1.268 80 E CB 0.516 30.215 29.700 -0.001 0.000 1.252 80 E HN 0.198 nan 8.360 nan 0.000 0.606 81 G N 1.649 110.440 108.800 -0.015 0.000 2.675 81 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 81 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 81 G C -0.851 173.991 174.900 -0.097 0.000 1.215 81 G CA -0.086 44.991 45.100 -0.038 0.000 0.777 81 G HN 0.386 nan 8.290 nan 0.000 0.638 82 E N -1.298 118.806 120.200 -0.161 0.000 2.365 82 E HA 0.669 5.019 4.350 0.000 0.000 0.280 82 E C -0.529 175.884 176.600 -0.311 0.000 1.188 82 E CA -0.417 55.855 56.400 -0.213 0.000 0.931 82 E CB 0.139 29.694 29.700 -0.241 0.000 1.201 82 E HN 2.259 nan 8.360 nan 0.000 0.423 83 A N 1.864 124.538 122.820 -0.245 0.000 2.374 83 A HA 0.865 5.185 4.320 0.000 0.000 0.317 83 A C -0.850 176.599 177.584 -0.225 0.000 1.094 83 A CA -0.798 51.086 52.037 -0.255 0.000 0.765 83 A CB 0.981 19.793 19.000 -0.314 0.000 1.268 83 A HN 0.535 nan 8.150 nan 0.000 0.438 84 I N 1.792 122.269 120.570 -0.155 0.000 2.509 84 I HA 0.573 4.743 4.170 0.000 0.000 0.293 84 I C -0.934 175.149 176.117 -0.058 0.000 1.020 84 I CA -0.803 60.457 61.300 -0.067 0.000 1.088 84 I CB 2.083 40.108 38.000 0.042 0.000 1.267 84 I HN 0.397 nan 8.210 nan 0.000 0.430 85 V N 4.766 124.645 119.914 -0.058 0.000 3.078 85 V HA 0.571 4.691 4.120 0.000 0.000 0.311 85 V C -0.719 175.361 176.094 -0.024 0.000 1.138 85 V CA -0.648 61.619 62.300 -0.056 0.000 1.007 85 V CB 2.349 34.108 31.823 -0.106 0.000 1.045 85 V HN 0.933 nan 8.190 nan 0.000 0.432 86 E N 1.580 121.772 120.200 -0.014 0.000 2.458 86 E HA 0.846 5.196 4.350 0.000 0.000 0.278 86 E C 0.075 176.673 176.600 -0.002 0.000 1.004 86 E CA -0.450 55.948 56.400 -0.003 0.000 0.823 86 E CB 1.870 31.575 29.700 0.008 0.000 1.396 86 E HN 0.726 nan 8.360 nan 0.000 0.463 87 A N 0.719 123.541 122.820 0.003 0.000 3.370 87 A HA 0.350 4.670 4.320 0.000 0.000 0.144 87 A C 0.104 177.691 177.584 0.005 0.000 1.018 87 A CA 1.614 53.653 52.037 0.003 0.000 1.131 87 A CB -0.822 18.182 19.000 0.007 0.000 1.121 87 A HN 0.954 nan 8.150 nan 0.000 0.590 88 E N 0.000 120.204 120.200 0.007 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 0.011 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440