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 3cto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 2.815 118.510 115.700 -0.007 0.000 2.653 2 S HA 0.775 5.245 4.470 0.000 0.000 0.272 2 S C -0.522 174.074 174.600 -0.007 0.000 1.221 2 S CA -0.559 57.637 58.200 -0.007 0.000 1.149 2 S CB 0.590 63.786 63.200 -0.007 0.000 1.029 2 S HN 0.637 nan 8.310 nan 0.000 0.481 3 I N 1.783 122.348 120.570 -0.007 0.000 3.002 3 I HA 0.752 4.923 4.170 0.000 0.000 0.310 3 I C 0.065 176.178 176.117 -0.007 0.000 1.087 3 I CA -0.988 60.308 61.300 -0.007 0.000 1.017 3 I CB 2.007 40.002 38.000 -0.007 0.000 1.226 3 I HN 0.550 nan 8.210 nan 0.000 0.443 4 S N 2.765 118.460 115.700 -0.008 0.000 2.579 4 S HA 0.399 4.869 4.470 0.000 0.000 0.275 4 S C 1.114 175.708 174.600 -0.010 0.000 1.345 4 S CA 0.020 58.215 58.200 -0.009 0.000 1.031 4 S CB 1.525 64.720 63.200 -0.009 0.000 0.892 4 S HN 0.994 nan 8.310 nan 0.000 0.529 5 A N 2.177 124.991 122.820 -0.009 0.000 1.902 5 A HA -0.045 4.275 4.320 0.000 0.000 0.217 5 A C 2.527 180.103 177.584 -0.014 0.000 1.181 5 A CA 1.937 53.968 52.037 -0.010 0.000 0.623 5 A CB -1.652 17.343 19.000 -0.009 0.000 0.818 5 A HN 1.387 nan 8.150 nan 0.000 0.443 6 S N -0.345 115.347 115.700 -0.015 0.000 2.399 6 S HA -0.222 4.248 4.470 0.000 0.000 0.231 6 S C 1.867 176.454 174.600 -0.023 0.000 1.022 6 S CA 1.681 59.869 58.200 -0.019 0.000 0.983 6 S CB -0.318 62.872 63.200 -0.018 0.000 0.803 6 S HN 0.701 nan 8.310 nan 0.000 0.480 7 E N 0.713 120.901 120.200 -0.019 0.000 2.112 7 E HA 0.111 4.461 4.350 0.000 0.000 0.190 7 E C 2.099 178.687 176.600 -0.021 0.000 0.979 7 E CA 0.707 57.094 56.400 -0.021 0.000 0.814 7 E CB -0.490 29.201 29.700 -0.016 0.000 0.762 7 E HN 0.667 nan 8.360 nan 0.000 0.460 8 A N 1.323 124.134 122.820 -0.015 0.000 1.972 8 A HA -0.162 4.158 4.320 0.000 0.000 0.219 8 A C 2.166 179.740 177.584 -0.016 0.000 1.169 8 A CA 1.386 53.417 52.037 -0.010 0.000 0.635 8 A CB -0.496 18.501 19.000 -0.005 0.000 0.810 8 A HN 0.208 nan 8.150 nan 0.000 0.446 9 R N -0.780 119.704 120.500 -0.026 0.000 2.081 9 R HA -0.150 4.190 4.340 0.000 0.000 0.235 9 R C 2.397 178.650 176.300 -0.077 0.000 1.131 9 R CA 1.784 57.859 56.100 -0.041 0.000 0.960 9 R CB -0.247 30.030 30.300 -0.039 0.000 0.856 9 R HN 0.673 nan 8.270 nan 0.000 0.436 10 Q N -0.529 119.228 119.800 -0.072 0.000 2.187 10 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 10 Q C 0.886 176.822 176.000 -0.106 0.000 0.957 10 Q CA 0.813 56.557 55.803 -0.099 0.000 0.857 10 Q CB 0.446 29.142 28.738 -0.071 0.000 0.929 10 Q HN 0.130 nan 8.270 nan 0.000 0.453 11 R N 0.368 120.834 120.500 -0.057 0.000 2.388 11 R HA 0.065 4.405 4.340 0.000 0.000 0.247 11 R C 1.641 177.950 176.300 0.014 0.000 0.931 11 R CA -0.119 55.965 56.100 -0.026 0.000 1.082 11 R CB -0.404 29.890 30.300 -0.009 0.000 1.135 11 R HN 0.200 nan 8.270 nan 0.000 0.525 12 L N 0.336 121.563 121.223 0.006 0.000 2.013 12 L HA -0.137 4.203 4.340 0.000 0.000 0.212 12 L C 1.777 178.799 176.870 0.253 0.000 1.073 12 L CA 1.896 56.801 54.840 0.108 0.000 0.753 12 L CB -0.529 41.606 42.059 0.126 0.000 0.890 12 L HN 0.130 nan 8.230 nan 0.000 0.432 13 F N -0.002 119.937 119.950 -0.018 0.000 2.075 13 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 13 F C 0.055 175.843 175.800 -0.020 0.000 1.113 13 F CA 1.003 58.993 58.000 -0.018 0.000 1.218 13 F CB -1.858 37.133 39.000 -0.015 0.000 0.984 13 F HN 0.230 nan 8.300 nan 0.000 0.472 14 P HA -0.154 nan 4.420 nan 0.000 0.220 14 P C 1.655 178.983 177.300 0.046 0.000 1.148 14 P CA 1.399 64.547 63.100 0.081 0.000 0.803 14 P CB -0.236 31.497 31.700 0.055 0.000 0.782 15 L N -1.082 120.174 121.223 0.055 0.000 2.083 15 L HA -0.128 4.212 4.340 0.000 0.000 0.209 15 L C 2.678 179.555 176.870 0.011 0.000 1.083 15 L CA 1.198 56.054 54.840 0.026 0.000 0.752 15 L CB -0.782 41.294 42.059 0.029 0.000 0.899 15 L HN -0.117 nan 8.230 nan 0.000 0.433 16 I N -0.260 120.324 120.570 0.023 0.000 2.252 16 I HA -0.277 3.893 4.170 0.000 0.000 0.245 16 I C 2.677 178.773 176.117 -0.035 0.000 1.102 16 I CA 1.279 62.571 61.300 -0.013 0.000 1.385 16 I CB -0.299 37.683 38.000 -0.029 0.000 1.064 16 I HN 0.328 nan 8.210 nan 0.000 0.414 17 E N 0.981 121.166 120.200 -0.025 0.000 2.077 17 E HA -0.320 4.030 4.350 0.000 0.000 0.193 17 E C 2.198 178.763 176.600 -0.057 0.000 0.989 17 E CA 1.475 57.852 56.400 -0.039 0.000 0.800 17 E CB -0.077 29.611 29.700 -0.019 0.000 0.746 17 E HN 0.524 nan 8.360 nan 0.000 0.452 18 Q N 0.282 120.055 119.800 -0.045 0.000 2.050 18 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 18 Q C 2.290 178.228 176.000 -0.103 0.000 0.980 18 Q CA 1.588 57.356 55.803 -0.058 0.000 0.840 18 Q CB -0.007 28.712 28.738 -0.032 0.000 0.898 18 Q HN 0.250 nan 8.270 nan 0.000 0.424 19 V N 1.918 121.778 119.914 -0.090 0.000 2.469 19 V HA -0.249 3.871 4.120 0.000 0.000 0.251 19 V C 1.827 177.783 176.094 -0.230 0.000 1.064 19 V CA 1.836 64.071 62.300 -0.109 0.000 1.066 19 V CB -0.511 31.283 31.823 -0.049 0.000 0.667 19 V HN 0.457 nan 8.190 nan 0.000 0.461 20 N N -0.799 117.771 118.700 -0.217 0.000 2.409 20 N HA -0.076 4.664 4.740 0.000 0.000 0.179 20 N C 1.627 176.839 175.510 -0.496 0.000 1.032 20 N CA 1.693 54.570 53.050 -0.289 0.000 0.898 20 N CB 0.187 38.610 38.487 -0.106 0.000 0.971 20 N HN 0.498 nan 8.380 nan 0.000 0.441 21 T N -0.033 114.302 114.554 -0.366 0.000 3.045 21 T HA 0.019 4.369 4.350 0.000 0.000 0.239 21 T C 1.283 175.833 174.700 -0.250 0.000 1.008 21 T CA 0.347 62.296 62.100 -0.251 0.000 1.143 21 T CB 0.068 68.875 68.868 -0.101 0.000 0.894 21 T HN -0.025 nan 8.240 nan 0.000 0.451 22 D N 0.460 120.731 120.400 -0.216 0.000 2.097 22 D HA -0.089 4.551 4.640 0.000 0.000 0.197 22 D C 0.538 176.824 176.300 -0.025 0.000 0.984 22 D CA 0.913 54.861 54.000 -0.087 0.000 0.826 22 D CB -0.137 40.626 40.800 -0.062 0.000 0.973 22 D HN 0.439 nan 8.370 nan 0.000 0.460 23 H N -0.677 118.397 119.070 0.008 0.000 2.958 23 H HA -0.166 4.390 4.556 0.000 0.000 0.274 23 H C -0.285 175.043 175.328 -0.000 0.000 1.184 23 H CA 0.757 56.810 56.048 0.009 0.000 1.143 23 H CB -1.916 27.855 29.762 0.016 0.000 1.297 23 H HN 0.428 nan 8.280 nan 0.000 0.356 24 Q N 1.234 121.062 119.800 0.047 0.000 2.235 24 Q HA 0.372 4.712 4.340 0.000 0.000 0.256 24 Q C -1.995 174.006 176.000 0.001 0.000 0.951 24 Q CA -1.771 54.044 55.803 0.021 0.000 0.890 24 Q CB 1.825 30.568 28.738 0.008 0.000 1.279 24 Q HN 0.114 nan 8.270 nan 0.000 0.444 25 P HA 0.082 nan 4.420 nan 0.000 0.274 25 P C -0.915 176.375 177.300 -0.016 0.000 1.231 25 P CA -0.209 62.881 63.100 -0.018 0.000 0.790 25 P CB 0.849 32.528 31.700 -0.036 0.000 0.951 26 V N 3.861 123.767 119.914 -0.014 0.000 2.357 26 V HA 0.290 4.410 4.120 0.000 0.000 0.284 26 V C 0.881 176.968 176.094 -0.012 0.000 1.018 26 V CA -0.708 61.585 62.300 -0.012 0.000 0.841 26 V CB 0.907 32.725 31.823 -0.009 0.000 0.991 26 V HN 0.444 nan 8.190 nan 0.000 0.437 27 R N 5.476 125.969 120.500 -0.012 0.000 2.296 27 R HA 0.495 4.835 4.340 0.000 0.000 0.323 27 R C -0.730 175.565 176.300 -0.009 0.000 1.067 27 R CA -0.113 55.980 56.100 -0.011 0.000 0.946 27 R CB 0.762 31.055 30.300 -0.012 0.000 0.991 27 R HN 0.596 nan 8.270 nan 0.000 0.448 28 I N 1.991 122.556 120.570 -0.008 0.000 2.377 28 I HA 0.191 4.361 4.170 0.000 0.000 0.293 28 I C 0.423 176.536 176.117 -0.006 0.000 0.987 28 I CA -0.512 60.784 61.300 -0.007 0.000 1.185 28 I CB 1.960 39.957 38.000 -0.006 0.000 1.341 28 I HN 0.358 nan 8.210 nan 0.000 0.455 29 T N 4.712 119.262 114.554 -0.006 0.000 2.829 29 T HA 0.550 4.900 4.350 0.000 0.000 0.282 29 T C -0.219 174.477 174.700 -0.005 0.000 0.990 29 T CA -0.370 61.727 62.100 -0.006 0.000 1.028 29 T CB 1.078 69.942 68.868 -0.006 0.000 0.951 29 T HN 0.844 nan 8.240 nan 0.000 0.460 30 S N 2.646 118.344 115.700 -0.005 0.000 2.588 30 S HA 0.349 4.819 4.470 0.000 0.000 0.269 30 S C 1.021 175.619 174.600 -0.003 0.000 1.157 30 S CA -1.127 57.070 58.200 -0.004 0.000 0.824 30 S CB 1.281 64.478 63.200 -0.005 0.000 1.126 30 S HN 0.736 nan 8.310 nan 0.000 0.464 31 R N 0.714 121.212 120.500 -0.003 0.000 2.211 31 R HA -0.049 4.291 4.340 0.000 0.000 0.240 31 R C 1.499 177.798 176.300 -0.002 0.000 1.144 31 R CA 1.616 57.714 56.100 -0.003 0.000 0.992 31 R CB -0.993 29.305 30.300 -0.003 0.000 0.869 31 R HN 0.738 nan 8.270 nan 0.000 0.462 32 A N 1.053 123.872 122.820 -0.002 0.000 2.275 32 A HA 0.394 4.714 4.320 0.000 0.000 0.212 32 A C 0.817 178.401 177.584 -0.000 0.000 1.201 32 A CA 0.469 52.505 52.037 -0.001 0.000 0.843 32 A CB 0.092 19.091 19.000 -0.002 0.000 0.873 32 A HN 0.697 nan 8.150 nan 0.000 0.492 33 G N -0.597 108.202 108.800 -0.001 0.000 2.539 33 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 33 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 33 G C -1.644 173.255 174.900 -0.001 0.000 1.258 33 G CA -0.489 44.611 45.100 0.000 0.000 0.846 33 G HN 0.128 nan 8.290 nan 0.000 0.647 34 D N 0.098 120.497 120.400 -0.001 0.000 2.253 34 D HA 0.746 5.386 4.640 0.000 0.000 0.249 34 D C 0.651 176.949 176.300 -0.003 0.000 1.049 34 D CA 0.851 54.850 54.000 -0.003 0.000 0.929 34 D CB 1.791 42.589 40.800 -0.004 0.000 1.176 34 D HN 1.051 nan 8.370 nan 0.000 0.437 35 A N 0.732 123.550 122.820 -0.004 0.000 2.423 35 A HA 0.675 4.995 4.320 0.000 0.000 0.304 35 A C -1.003 176.577 177.584 -0.007 0.000 1.104 35 A CA -0.651 51.383 52.037 -0.005 0.000 0.757 35 A CB 1.513 20.510 19.000 -0.005 0.000 1.313 35 A HN 0.313 nan 8.150 nan 0.000 0.423 36 V N 1.273 121.182 119.914 -0.008 0.000 2.495 36 V HA 0.470 4.590 4.120 0.000 0.000 0.298 36 V C -0.796 175.292 176.094 -0.010 0.000 1.031 36 V CA -0.473 61.820 62.300 -0.011 0.000 0.871 36 V CB 1.438 33.251 31.823 -0.018 0.000 0.988 36 V HN 0.799 nan 8.190 nan 0.000 0.432 37 L N 7.221 128.438 121.223 -0.010 0.000 2.282 37 L HA 0.800 5.140 4.340 0.000 0.000 0.288 37 L C -0.281 176.584 176.870 -0.007 0.000 1.033 37 L CA 0.196 55.030 54.840 -0.011 0.000 0.807 37 L CB 1.125 43.180 42.059 -0.007 0.000 1.209 37 L HN 0.819 nan 8.230 nan 0.000 0.423 38 M N 2.466 122.065 119.600 -0.001 0.000 2.618 38 M HA 0.649 5.129 4.480 0.000 0.000 0.281 38 M C -0.570 175.749 176.300 0.032 0.000 1.267 38 M CA -0.698 54.614 55.300 0.020 0.000 0.845 38 M CB 1.933 34.557 32.600 0.039 0.000 1.732 38 M HN 0.530 nan 8.290 nan 0.000 0.461 39 S N 1.045 116.782 115.700 0.062 0.000 2.580 39 S HA 0.558 5.028 4.470 0.000 0.000 0.274 39 S C 1.011 175.674 174.600 0.105 0.000 1.329 39 S CA -0.117 58.124 58.200 0.069 0.000 1.036 39 S CB 1.337 64.591 63.200 0.091 0.000 0.919 39 S HN 0.973 nan 8.310 nan 0.000 0.515 40 A N 2.619 125.480 122.820 0.069 0.000 1.883 40 A HA -0.180 4.140 4.320 0.000 0.000 0.217 40 A C 1.869 179.546 177.584 0.155 0.000 1.186 40 A CA 2.004 54.091 52.037 0.083 0.000 0.624 40 A CB -1.348 17.669 19.000 0.029 0.000 0.822 40 A HN 1.036 nan 8.150 nan 0.000 0.444 41 D N 0.041 120.521 120.400 0.132 0.000 2.144 41 D HA -0.182 4.458 4.640 0.000 0.000 0.199 41 D C 1.068 177.452 176.300 0.139 0.000 0.984 41 D CA 1.575 55.651 54.000 0.127 0.000 0.834 41 D CB -0.698 40.164 40.800 0.102 0.000 0.955 41 D HN 0.422 nan 8.370 nan 0.000 0.465 42 D N -0.660 119.841 120.400 0.169 0.000 2.117 42 D HA -0.158 4.482 4.640 0.000 0.000 0.198 42 D C 1.849 178.263 176.300 0.191 0.000 0.982 42 D CA 0.794 54.888 54.000 0.157 0.000 0.828 42 D CB -0.541 40.356 40.800 0.162 0.000 0.967 42 D HN 0.326 nan 8.370 nan 0.000 0.464 43 Y N 2.153 122.505 120.300 0.085 0.000 2.114 43 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 43 Y C 1.866 177.850 175.900 0.139 0.000 1.143 43 Y CA 1.776 59.934 58.100 0.096 0.000 1.135 43 Y CB -0.072 38.420 38.460 0.054 0.000 0.980 43 Y HN -0.173 nan 8.280 nan 0.000 0.499 44 D N 0.299 120.860 120.400 0.269 0.000 2.092 44 D HA -0.230 4.410 4.640 0.000 0.000 0.193 44 D C 2.321 178.660 176.300 0.065 0.000 0.994 44 D CA 1.656 55.747 54.000 0.153 0.000 0.828 44 D CB -0.824 40.065 40.800 0.149 0.000 0.963 44 D HN 0.494 nan 8.370 nan 0.000 0.450 45 A N 1.061 123.936 122.820 0.092 0.000 1.917 45 A HA -0.203 4.117 4.320 0.000 0.000 0.219 45 A C 2.144 179.779 177.584 0.084 0.000 1.182 45 A CA 1.516 53.597 52.037 0.074 0.000 0.633 45 A CB -1.141 17.906 19.000 0.077 0.000 0.819 45 A HN 0.487 nan 8.150 nan 0.000 0.448 46 W N 0.304 121.551 121.300 -0.088 0.000 2.407 46 W HA -0.133 4.527 4.660 -0.001 0.000 0.305 46 W C 2.132 178.571 176.519 -0.134 0.000 1.196 46 W CA 1.769 59.050 57.345 -0.106 0.000 1.311 46 W CB -0.450 28.939 29.460 -0.119 0.000 1.135 46 W HN 0.563 nan 8.180 nan 0.000 0.514 47 Q N 0.626 120.407 119.800 -0.031 0.000 2.119 47 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 47 Q C 2.042 177.993 176.000 -0.082 0.000 0.972 47 Q CA 2.146 57.881 55.803 -0.112 0.000 0.847 47 Q CB -0.180 28.439 28.738 -0.198 0.000 0.903 47 Q HN 0.339 nan 8.270 nan 0.000 0.433 48 E N -0.789 119.375 120.200 -0.061 0.000 2.106 48 E HA -0.134 4.216 4.350 0.000 0.000 0.192 48 E C 1.894 178.484 176.600 -0.017 0.000 0.984 48 E CA 1.614 57.996 56.400 -0.029 0.000 0.806 48 E CB 0.097 29.784 29.700 -0.022 0.000 0.750 48 E HN 0.334 nan 8.360 nan 0.000 0.458 49 T N 0.465 114.959 114.554 -0.099 0.000 2.812 49 T HA -0.075 4.275 4.350 0.000 0.000 0.264 49 T C 2.077 176.659 174.700 -0.196 0.000 1.042 49 T CA 0.705 62.718 62.100 -0.144 0.000 1.140 49 T CB -0.067 68.684 68.868 -0.196 0.000 0.870 49 T HN -0.030 nan 8.240 nan 0.000 0.445 50 V N 0.481 120.220 119.914 -0.292 0.000 2.515 50 V HA -0.136 3.984 4.120 0.000 0.000 0.250 50 V C 2.008 178.042 176.094 -0.101 0.000 1.058 50 V CA 1.333 63.469 62.300 -0.273 0.000 1.064 50 V CB -0.683 30.906 31.823 -0.390 0.000 0.675 50 V HN 0.477 nan 8.190 nan 0.000 0.461 51 Y N 0.256 120.466 120.300 -0.150 0.000 2.181 51 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 51 Y C 2.188 178.037 175.900 -0.086 0.000 1.146 51 Y CA 1.662 59.705 58.100 -0.095 0.000 1.164 51 Y CB -0.072 38.345 38.460 -0.071 0.000 0.982 51 Y HN 0.146 nan 8.280 nan 0.000 0.515 52 L N -0.637 120.594 121.223 0.014 0.000 2.217 52 L HA -0.160 4.180 4.340 0.000 0.000 0.211 52 L C 1.878 178.689 176.870 -0.098 0.000 1.107 52 L CA 0.554 55.372 54.840 -0.036 0.000 0.783 52 L CB -0.338 41.717 42.059 -0.007 0.000 0.919 52 L HN 0.240 nan 8.230 nan 0.000 0.442 53 L N -0.538 120.613 121.223 -0.118 0.000 2.633 53 L HA -0.100 4.241 4.340 0.000 0.000 0.235 53 L C 2.381 179.174 176.870 -0.128 0.000 1.163 53 L CA 0.366 55.133 54.840 -0.122 0.000 0.859 53 L CB -0.426 41.548 42.059 -0.142 0.000 0.973 53 L HN 0.222 nan 8.230 nan 0.000 0.451 54 R N -0.931 119.469 120.500 -0.167 0.000 2.115 54 R HA -0.028 4.312 4.340 0.000 0.000 0.230 54 R C 0.839 177.060 176.300 -0.131 0.000 1.111 54 R CA 0.536 56.529 56.100 -0.177 0.000 0.976 54 R CB 0.028 30.159 30.300 -0.281 0.000 0.870 54 R HN 0.054 nan 8.270 nan 0.000 0.445 55 S N -0.060 115.571 115.700 -0.116 0.000 2.498 55 S HA 0.259 4.729 4.470 0.000 0.000 0.324 55 S C -2.019 172.540 174.600 -0.068 0.000 1.071 55 S CA -1.893 56.256 58.200 -0.084 0.000 1.113 55 S CB 1.572 64.726 63.200 -0.077 0.000 0.976 55 S HN -0.087 nan 8.310 nan 0.000 0.462 56 P HA -0.150 nan 4.420 nan 0.000 0.219 56 P C 1.232 178.507 177.300 -0.041 0.000 1.146 56 P CA 0.819 63.890 63.100 -0.049 0.000 0.808 56 P CB 0.069 31.744 31.700 -0.042 0.000 0.779 57 E N -0.020 120.157 120.200 -0.038 0.000 2.153 57 E HA -0.222 4.128 4.350 0.000 0.000 0.194 57 E C 1.513 178.094 176.600 -0.031 0.000 0.988 57 E CA 1.171 57.552 56.400 -0.031 0.000 0.811 57 E CB -1.222 28.462 29.700 -0.027 0.000 0.746 57 E HN 0.365 nan 8.360 nan 0.000 0.466 58 N N 1.213 119.890 118.700 -0.038 0.000 2.166 58 N HA -0.139 4.601 4.740 0.000 0.000 0.186 58 N C 1.971 177.460 175.510 -0.035 0.000 1.019 58 N CA 1.050 54.078 53.050 -0.036 0.000 0.856 58 N CB -0.178 38.283 38.487 -0.043 0.000 0.993 58 N HN 0.296 nan 8.380 nan 0.000 0.426 59 A N 1.394 124.190 122.820 -0.041 0.000 1.930 59 A HA -0.100 4.220 4.320 0.000 0.000 0.217 59 A C 2.126 179.693 177.584 -0.030 0.000 1.175 59 A CA 0.853 52.866 52.037 -0.039 0.000 0.627 59 A CB -0.355 18.618 19.000 -0.045 0.000 0.815 59 A HN 0.177 nan 8.150 nan 0.000 0.443 60 R N -0.393 120.090 120.500 -0.027 0.000 2.073 60 R HA -0.099 4.241 4.340 0.000 0.000 0.234 60 R C 2.424 178.713 176.300 -0.018 0.000 1.134 60 R CA 1.367 57.454 56.100 -0.021 0.000 0.952 60 R CB -0.288 30.000 30.300 -0.020 0.000 0.850 60 R HN 0.494 nan 8.270 nan 0.000 0.433 61 R N 0.312 120.800 120.500 -0.019 0.000 2.094 61 R HA -0.164 4.176 4.340 0.000 0.000 0.239 61 R C 2.448 178.739 176.300 -0.015 0.000 1.137 61 R CA 1.797 57.888 56.100 -0.016 0.000 0.943 61 R CB -0.512 29.779 30.300 -0.015 0.000 0.850 61 R HN 0.289 nan 8.270 nan 0.000 0.433 62 L N 0.344 121.557 121.223 -0.018 0.000 2.017 62 L HA -0.205 4.135 4.340 0.000 0.000 0.208 62 L C 2.806 179.667 176.870 -0.015 0.000 1.073 62 L CA 1.340 56.170 54.840 -0.017 0.000 0.745 62 L CB -0.469 41.577 42.059 -0.022 0.000 0.894 62 L HN 0.338 nan 8.230 nan 0.000 0.432 63 M N 0.133 119.723 119.600 -0.017 0.000 2.065 63 M HA -0.253 4.227 4.480 0.000 0.000 0.259 63 M C 2.094 178.388 176.300 -0.011 0.000 1.069 63 M CA 1.930 57.221 55.300 -0.014 0.000 1.110 63 M CB -0.207 32.384 32.600 -0.015 0.000 1.328 63 M HN 0.181 nan 8.290 nan 0.000 0.405 64 E N 0.380 120.573 120.200 -0.011 0.000 2.085 64 E HA -0.209 4.141 4.350 0.000 0.000 0.194 64 E C 2.032 178.627 176.600 -0.008 0.000 0.994 64 E CA 1.475 57.870 56.400 -0.009 0.000 0.801 64 E CB -0.288 29.407 29.700 -0.009 0.000 0.743 64 E HN 0.728 nan 8.360 nan 0.000 0.453 65 A N 0.959 123.774 122.820 -0.008 0.000 1.929 65 A HA -0.090 4.230 4.320 0.000 0.000 0.216 65 A C 2.491 180.072 177.584 -0.006 0.000 1.176 65 A CA 0.804 52.837 52.037 -0.007 0.000 0.628 65 A CB -0.493 18.503 19.000 -0.007 0.000 0.816 65 A HN 0.083 nan 8.150 nan 0.000 0.444 66 V N 0.029 119.939 119.914 -0.007 0.000 2.220 66 V HA -0.288 3.832 4.120 0.000 0.000 0.246 66 V C 3.037 179.128 176.094 -0.005 0.000 1.049 66 V CA 2.122 64.418 62.300 -0.006 0.000 1.003 66 V CB -1.253 30.566 31.823 -0.007 0.000 0.634 66 V HN 0.594 nan 8.190 nan 0.000 0.444 67 A N -0.488 122.329 122.820 -0.005 0.000 2.139 67 A HA -0.159 4.161 4.320 0.000 0.000 0.221 67 A C 1.556 179.138 177.584 -0.003 0.000 1.159 67 A CA 0.871 52.906 52.037 -0.004 0.000 0.662 67 A CB -0.516 18.482 19.000 -0.004 0.000 0.796 67 A HN 0.461 nan 8.150 nan 0.000 0.463 68 R N 0.000 120.498 120.500 -0.004 0.000 0.000 68 R HA 0.000 4.340 4.340 0.000 0.000 0.000 68 R CA 0.000 56.098 56.100 -0.003 0.000 0.000 68 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 68 R HN 0.000 nan 8.270 nan 0.000 0.000