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 2cme_1_G DATA FIRST_RESID 9 DATA SEQUENCE VPPALHLVDP QIQLTITXXX XXXXXXXXXX DPKVYPIILR LGSNLSLSMA DATA SEQUENCE RRNLDSLEAR AFQSTPIVVQ MTKLATTEEL PDEFVVVTAK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.100 176.094 0.010 0.000 1.182 9 V CA 0.000 62.306 62.300 0.010 0.000 1.235 9 V CB 0.000 31.829 31.823 0.010 0.000 1.184 10 P HA 0.317 nan 4.420 nan 0.000 0.249 10 P C -1.980 175.330 177.300 0.017 0.000 1.241 10 P CA -0.156 62.951 63.100 0.011 0.000 0.781 10 P CB -0.713 30.993 31.700 0.011 0.000 1.088 11 P HA 0.265 nan 4.420 nan 0.000 0.276 11 P C -0.130 177.185 177.300 0.024 0.000 1.230 11 P CA -0.162 62.962 63.100 0.040 0.000 0.776 11 P CB 0.700 32.429 31.700 0.048 0.000 0.888 12 A N 3.309 126.145 122.820 0.025 0.000 2.327 12 A HA 0.338 4.658 4.320 -0.000 0.000 0.255 12 A C -0.130 177.335 177.584 -0.199 0.000 1.099 12 A CA -0.389 51.586 52.037 -0.105 0.000 0.801 12 A CB -0.011 18.882 19.000 -0.178 0.000 1.062 12 A HN 0.561 nan 8.150 nan 0.000 0.496 13 L N 1.928 122.966 121.223 -0.308 0.000 2.275 13 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 13 L C -0.506 176.074 176.870 -0.483 0.000 1.046 13 L CA -0.247 54.438 54.840 -0.258 0.000 0.805 13 L CB 0.603 42.565 42.059 -0.162 0.000 1.193 13 L HN 0.665 nan 8.230 nan 0.000 0.426 14 H N 4.894 123.945 119.070 -0.032 0.000 2.646 14 H HA 0.239 4.795 4.556 -0.000 0.000 0.328 14 H C -0.715 174.583 175.328 -0.049 0.000 0.998 14 H CA -0.701 55.326 56.048 -0.035 0.000 1.225 14 H CB 2.828 32.578 29.762 -0.019 0.000 1.457 14 H HN 0.320 nan 8.280 nan 0.000 0.505 15 L N 5.126 126.357 121.223 0.013 0.000 2.315 15 L HA 0.175 4.515 4.340 -0.000 0.000 0.283 15 L C -0.524 176.352 176.870 0.010 0.000 1.089 15 L CA -0.314 54.507 54.840 -0.032 0.000 0.833 15 L CB 0.635 42.645 42.059 -0.081 0.000 1.170 15 L HN 0.282 nan 8.230 nan 0.000 0.442 16 V N 6.001 125.923 119.914 0.013 0.000 2.372 16 V HA 0.060 4.179 4.120 -0.000 0.000 0.261 16 V C 0.078 176.180 176.094 0.013 0.000 1.055 16 V CA -0.754 61.559 62.300 0.021 0.000 0.930 16 V CB 0.682 32.523 31.823 0.030 0.000 1.031 16 V HN 0.807 nan 8.190 nan 0.000 0.479 17 D N 6.836 127.241 120.400 0.009 0.000 2.535 17 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 17 D C -1.626 174.680 176.300 0.011 0.000 1.264 17 D CA -0.246 53.757 54.000 0.005 0.000 0.883 17 D CB 0.001 40.804 40.800 0.006 0.000 1.245 17 D HN 0.294 nan 8.370 nan 0.000 0.539 18 P HA -0.227 nan 4.420 nan 0.000 0.215 18 P C 1.435 178.743 177.300 0.013 0.000 1.153 18 P CA 1.679 64.785 63.100 0.011 0.000 0.853 18 P CB -0.131 31.572 31.700 0.004 0.000 0.788 19 Q N -0.192 119.614 119.800 0.010 0.000 2.188 19 Q HA -0.212 4.128 4.340 -0.000 0.000 0.217 19 Q C 0.264 176.273 176.000 0.015 0.000 1.018 19 Q CA 1.519 57.328 55.803 0.010 0.000 0.910 19 Q CB -1.328 27.416 28.738 0.008 0.000 0.979 19 Q HN 0.243 nan 8.270 nan 0.000 0.413 20 I N 0.803 121.384 120.570 0.019 0.000 2.433 20 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 20 I C -0.386 175.753 176.117 0.036 0.000 1.001 20 I CA -0.624 60.691 61.300 0.025 0.000 1.119 20 I CB 1.949 39.962 38.000 0.023 0.000 1.289 20 I HN 0.175 nan 8.210 nan 0.000 0.438 21 Q N 3.881 123.707 119.800 0.044 0.000 2.534 21 Q HA 0.542 4.882 4.340 -0.000 0.000 0.290 21 Q C -1.671 174.376 176.000 0.079 0.000 0.991 21 Q CA -1.057 54.786 55.803 0.068 0.000 0.783 21 Q CB 3.110 31.886 28.738 0.064 0.000 1.470 21 Q HN 0.377 nan 8.270 nan 0.000 0.406 22 L N 0.415 121.709 121.223 0.118 0.000 2.379 22 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 22 L C -0.644 176.321 176.870 0.158 0.000 1.084 22 L CA 0.569 55.481 54.840 0.120 0.000 0.802 22 L CB 1.855 43.986 42.059 0.119 0.000 1.175 22 L HN 0.634 nan 8.230 nan 0.000 0.448 23 T N 3.836 118.463 114.554 0.121 0.000 2.906 23 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 23 T C -0.844 173.923 174.700 0.111 0.000 1.061 23 T CA -0.416 61.758 62.100 0.123 0.000 1.000 23 T CB 1.644 70.554 68.868 0.070 0.000 1.103 23 T HN 0.212 nan 8.240 nan 0.000 0.486 24 I N 1.275 121.921 120.570 0.127 0.000 3.206 24 I HA 0.423 4.592 4.170 -0.000 0.000 0.313 24 I C 1.294 177.451 176.117 0.067 0.000 1.103 24 I CA -1.014 60.342 61.300 0.095 0.000 0.985 24 I CB 1.304 39.377 38.000 0.121 0.000 1.240 24 I HN 0.826 nan 8.210 nan 0.000 0.464 40 P HA -0.176 nan 4.420 nan 0.000 0.182 40 P C -0.627 176.664 177.300 -0.014 0.000 1.276 40 P CA 0.773 63.876 63.100 0.005 0.000 0.876 40 P CB -0.946 30.753 31.700 -0.002 0.000 1.673 41 K N -0.594 119.806 120.400 0.000 0.000 2.156 41 K HA 0.513 4.833 4.320 -0.000 0.000 0.271 41 K C -0.957 175.596 176.600 -0.077 0.000 0.995 41 K CA -0.988 55.255 56.287 -0.073 0.000 0.890 41 K CB 1.668 34.166 32.500 -0.003 0.000 1.073 41 K HN -0.198 nan 8.250 nan 0.000 0.454 42 V N 3.454 123.215 119.914 -0.255 0.000 2.656 42 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 42 V C -1.527 174.381 176.094 -0.310 0.000 1.051 42 V CA -0.900 61.321 62.300 -0.131 0.000 0.893 42 V CB 1.119 32.910 31.823 -0.054 0.000 0.999 42 V HN 0.705 nan 8.190 nan 0.000 0.426 43 Y N 4.801 125.129 120.300 0.048 0.000 2.391 43 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 43 Y C -2.272 173.681 175.900 0.088 0.000 0.965 43 Y CA -2.928 55.219 58.100 0.078 0.000 1.067 43 Y CB 2.076 40.584 38.460 0.081 0.000 1.199 43 Y HN 0.418 nan 8.280 nan 0.000 0.450 44 P HA 0.182 nan 4.420 nan 0.000 0.271 44 P C -0.512 176.893 177.300 0.174 0.000 1.233 44 P CA 0.121 63.306 63.100 0.142 0.000 0.789 44 P CB 1.522 33.271 31.700 0.082 0.000 0.951 45 I N 1.220 121.853 120.570 0.105 0.000 2.460 45 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 45 I C 0.287 176.440 176.117 0.060 0.000 0.989 45 I CA -0.961 60.402 61.300 0.105 0.000 1.173 45 I CB 1.229 39.278 38.000 0.081 0.000 1.338 45 I HN 0.084 nan 8.210 nan 0.000 0.456 46 I N 6.142 126.764 120.570 0.086 0.000 2.509 46 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 46 I C -0.432 175.732 176.117 0.079 0.000 1.020 46 I CA -0.675 60.650 61.300 0.041 0.000 1.088 46 I CB 1.772 39.776 38.000 0.007 0.000 1.267 46 I HN 0.394 nan 8.210 nan 0.000 0.430 47 L N 5.634 126.911 121.223 0.090 0.000 2.362 47 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 47 L C 0.653 177.601 176.870 0.130 0.000 0.998 47 L CA -0.719 54.185 54.840 0.107 0.000 0.820 47 L CB 1.643 43.765 42.059 0.106 0.000 1.270 47 L HN 0.450 nan 8.230 nan 0.000 0.415 48 R N 3.341 123.897 120.500 0.094 0.000 3.351 48 R HA 0.178 4.518 4.340 -0.000 0.000 0.296 48 R C -0.331 176.020 176.300 0.085 0.000 1.427 48 R CA -0.757 55.392 56.100 0.081 0.000 1.257 48 R CB -0.025 30.308 30.300 0.054 0.000 1.378 48 R HN 0.502 nan 8.270 nan 0.000 0.610 49 L N -0.833 120.458 121.223 0.114 0.000 2.822 49 L HA -0.046 4.294 4.340 -0.000 0.000 0.288 49 L C 0.746 177.646 176.870 0.049 0.000 1.182 49 L CA 0.791 55.668 54.840 0.062 0.000 0.936 49 L CB -0.783 41.287 42.059 0.018 0.000 1.269 49 L HN 0.293 nan 8.230 nan 0.000 0.476 50 G N 3.022 111.838 108.800 0.026 0.000 2.724 50 G HA2 0.217 4.177 3.960 -0.000 0.000 0.205 50 G HA3 0.217 4.177 3.960 -0.000 0.000 0.205 50 G C 0.531 175.436 174.900 0.009 0.000 1.112 50 G CA 0.535 45.647 45.100 0.020 0.000 0.793 50 G HN 0.705 nan 8.290 nan 0.000 0.526 51 S N -0.416 115.285 115.700 0.001 0.000 2.694 51 S HA 0.454 4.924 4.470 -0.000 0.000 0.286 51 S C -0.369 174.218 174.600 -0.022 0.000 1.080 51 S CA -0.681 57.514 58.200 -0.008 0.000 0.953 51 S CB 1.024 64.219 63.200 -0.008 0.000 1.313 51 S HN 0.107 nan 8.310 nan 0.000 0.555 52 N N 1.144 119.827 118.700 -0.028 0.000 2.723 52 N HA 0.291 5.031 4.740 -0.000 0.000 0.290 52 N C -1.332 174.157 175.510 -0.036 0.000 1.882 52 N CA -0.145 52.878 53.050 -0.044 0.000 0.851 52 N CB -0.138 38.322 38.487 -0.045 0.000 1.234 52 N HN 0.323 nan 8.380 nan 0.000 0.491 53 L N 1.117 122.322 121.223 -0.030 0.000 2.811 53 L HA -0.154 4.186 4.340 -0.000 0.000 0.304 53 L C 0.903 177.759 176.870 -0.023 0.000 1.227 53 L CA 1.104 55.931 54.840 -0.022 0.000 0.880 53 L CB 0.054 42.103 42.059 -0.016 0.000 1.169 53 L HN 0.208 nan 8.230 nan 0.000 0.498 54 S N 3.413 119.102 115.700 -0.018 0.000 2.509 54 S HA 0.773 5.243 4.470 -0.000 0.000 0.297 54 S C -0.914 173.678 174.600 -0.013 0.000 1.118 54 S CA -0.776 57.414 58.200 -0.016 0.000 1.074 54 S CB 1.035 64.226 63.200 -0.015 0.000 1.038 54 S HN 0.469 nan 8.310 nan 0.000 0.498 55 L N 4.082 125.299 121.223 -0.011 0.000 2.408 55 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 55 L C -1.009 175.859 176.870 -0.005 0.000 0.986 55 L CA 0.122 54.957 54.840 -0.008 0.000 0.820 55 L CB 2.066 44.123 42.059 -0.004 0.000 1.303 55 L HN 0.791 nan 8.230 nan 0.000 0.411 56 S N 3.856 119.554 115.700 -0.004 0.000 2.546 56 S HA 0.735 5.205 4.470 -0.000 0.000 0.274 56 S C -0.786 173.817 174.600 0.005 0.000 1.121 56 S CA -0.789 57.413 58.200 0.002 0.000 0.887 56 S CB 1.635 64.837 63.200 0.002 0.000 1.094 56 S HN 0.710 nan 8.310 nan 0.000 0.474 57 M N 2.786 122.396 119.600 0.016 0.000 2.157 57 M HA 0.752 5.232 4.480 -0.000 0.000 0.354 57 M C -0.456 175.871 176.300 0.044 0.000 1.170 57 M CA -0.267 55.049 55.300 0.025 0.000 1.060 57 M CB 0.615 33.230 32.600 0.026 0.000 1.615 57 M HN 0.983 nan 8.290 nan 0.000 0.460 58 A N 5.562 128.418 122.820 0.059 0.000 2.330 58 A HA 0.998 5.318 4.320 -0.000 0.000 0.329 58 A C -0.884 176.816 177.584 0.193 0.000 1.135 58 A CA -0.798 51.315 52.037 0.126 0.000 0.817 58 A CB 1.073 20.121 19.000 0.081 0.000 1.269 58 A HN 0.879 nan 8.150 nan 0.000 0.469 59 R N 0.533 121.195 120.500 0.271 0.000 2.566 59 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 59 R C -0.931 175.385 176.300 0.026 0.000 1.071 59 R CA -0.872 55.333 56.100 0.175 0.000 0.915 59 R CB 1.819 32.161 30.300 0.071 0.000 1.228 59 R HN 0.727 nan 8.270 nan 0.000 0.449 60 R N 1.396 121.790 120.500 -0.177 0.000 2.623 60 R HA 0.003 4.343 4.340 -0.000 0.000 0.271 60 R C 0.040 176.163 176.300 -0.295 0.000 1.043 60 R CA -0.113 55.664 56.100 -0.537 0.000 1.083 60 R CB 0.377 30.442 30.300 -0.392 0.000 0.974 60 R HN 0.491 nan 8.270 nan 0.000 0.436 61 N N 3.725 122.234 118.700 -0.318 0.000 2.868 61 N HA 0.046 4.786 4.740 -0.000 0.000 0.252 61 N C 0.206 175.631 175.510 -0.142 0.000 1.130 61 N CA -0.025 52.925 53.050 -0.168 0.000 1.026 61 N CB 0.134 38.542 38.487 -0.132 0.000 1.335 61 N HN 0.526 nan 8.380 nan 0.000 0.516 62 L N 1.091 122.246 121.223 -0.113 0.000 2.627 62 L HA 0.203 4.543 4.340 -0.000 0.000 0.232 62 L C 0.110 176.946 176.870 -0.057 0.000 1.150 62 L CA 0.120 54.909 54.840 -0.085 0.000 0.917 62 L CB -0.211 41.804 42.059 -0.073 0.000 1.104 62 L HN 0.499 nan 8.230 nan 0.000 0.445 63 D N -3.296 117.073 120.400 -0.052 0.000 2.540 63 D HA 0.119 4.759 4.640 -0.000 0.000 0.229 63 D C 0.411 176.692 176.300 -0.033 0.000 1.250 63 D CA -0.091 53.887 54.000 -0.036 0.000 0.817 63 D CB 0.611 41.394 40.800 -0.030 0.000 1.060 63 D HN -0.005 nan 8.370 nan 0.000 0.508 64 S N 0.129 115.806 115.700 -0.039 0.000 2.615 64 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 64 S C -0.651 173.928 174.600 -0.036 0.000 1.161 64 S CA -0.919 57.262 58.200 -0.032 0.000 0.817 64 S CB 0.784 63.968 63.200 -0.028 0.000 1.131 64 S HN 0.249 nan 8.310 nan 0.000 0.467 65 L N 0.466 121.673 121.223 -0.026 0.000 2.966 65 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 65 L C 1.256 178.115 176.870 -0.017 0.000 1.165 65 L CA -0.235 54.591 54.840 -0.024 0.000 0.978 65 L CB -0.022 42.026 42.059 -0.019 0.000 1.337 65 L HN 0.687 nan 8.230 nan 0.000 0.563 66 E N 1.549 121.740 120.200 -0.015 0.000 2.473 66 E HA 0.296 4.646 4.350 -0.000 0.000 0.204 66 E C 0.713 177.308 176.600 -0.009 0.000 0.994 66 E CA 0.218 56.613 56.400 -0.009 0.000 0.945 66 E CB 0.528 30.224 29.700 -0.007 0.000 0.990 66 E HN 0.362 nan 8.360 nan 0.000 0.493 67 A N 1.853 124.664 122.820 -0.015 0.000 2.304 67 A HA 0.370 4.690 4.320 -0.000 0.000 0.271 67 A C 0.237 177.813 177.584 -0.012 0.000 1.091 67 A CA -0.498 51.531 52.037 -0.014 0.000 0.812 67 A CB 0.317 19.303 19.000 -0.022 0.000 1.056 67 A HN 0.081 nan 8.150 nan 0.000 0.489 68 R N 0.842 121.343 120.500 0.002 0.000 2.538 68 R HA 0.140 4.480 4.340 -0.000 0.000 0.282 68 R C 1.581 177.888 176.300 0.012 0.000 1.009 68 R CA 0.456 56.570 56.100 0.023 0.000 1.063 68 R CB 0.345 30.672 30.300 0.045 0.000 0.945 68 R HN 0.908 nan 8.270 nan 0.000 0.414 69 A N 4.875 127.716 122.820 0.034 0.000 1.923 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.222 69 A C 0.331 177.806 177.584 -0.181 0.000 1.258 69 A CA 1.606 53.641 52.037 -0.005 0.000 0.670 69 A CB -0.321 18.794 19.000 0.193 0.000 0.834 69 A HN 0.568 nan 8.150 nan 0.000 0.470 70 F N -1.901 118.049 119.950 0.001 0.000 2.547 70 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 70 F C 0.179 175.979 175.800 0.001 0.000 1.121 70 F CA -0.775 57.226 58.000 0.001 0.000 0.911 70 F CB 1.712 40.712 39.000 0.001 0.000 1.179 70 F HN 0.156 nan 8.300 nan 0.000 0.443 71 Q N 2.972 122.859 119.800 0.147 0.000 2.452 71 Q HA 0.101 4.441 4.340 -0.000 0.000 0.230 71 Q C -0.318 175.741 176.000 0.099 0.000 1.180 71 Q CA -0.022 55.835 55.803 0.090 0.000 0.914 71 Q CB 0.867 29.631 28.738 0.044 0.000 1.408 71 Q HN 0.649 nan 8.270 nan 0.000 0.520 72 S N 3.438 119.190 115.700 0.088 0.000 2.430 72 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 72 S C -0.534 174.089 174.600 0.038 0.000 1.186 72 S CA -0.186 58.050 58.200 0.060 0.000 1.060 72 S CB 0.312 63.538 63.200 0.043 0.000 0.966 72 S HN 0.491 nan 8.310 nan 0.000 0.501 73 T N 8.479 123.053 114.554 0.033 0.000 2.947 73 T HA 0.360 4.710 4.350 -0.000 0.000 0.337 73 T C -2.625 172.085 174.700 0.016 0.000 1.139 73 T CA -1.150 60.964 62.100 0.023 0.000 0.992 73 T CB 1.086 69.967 68.868 0.023 0.000 1.043 73 T HN 0.423 nan 8.240 nan 0.000 0.498 74 P HA 0.051 nan 4.420 nan 0.000 0.263 74 P C -0.466 176.837 177.300 0.005 0.000 1.168 74 P CA 0.231 63.334 63.100 0.005 0.000 0.759 74 P CB 0.351 32.053 31.700 0.003 0.000 0.782 75 I N 2.615 123.187 120.570 0.003 0.000 2.377 75 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 75 I C 0.331 176.448 176.117 -0.000 0.000 0.987 75 I CA -1.040 60.262 61.300 0.003 0.000 1.185 75 I CB 1.822 39.825 38.000 0.005 0.000 1.341 75 I HN 0.062 nan 8.210 nan 0.000 0.455 76 V N 8.416 128.330 119.914 0.000 0.000 2.387 76 V HA 0.190 4.310 4.120 -0.000 0.000 0.260 76 V C -0.016 176.077 176.094 -0.002 0.000 1.054 76 V CA -0.157 62.141 62.300 -0.002 0.000 0.967 76 V CB 0.953 32.775 31.823 -0.001 0.000 1.036 76 V HN 0.450 nan 8.190 nan 0.000 0.481 77 V N 7.076 126.987 119.914 -0.006 0.000 2.385 77 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 77 V C 0.659 176.749 176.094 -0.006 0.000 1.043 77 V CA -0.337 61.960 62.300 -0.005 0.000 0.906 77 V CB 1.171 32.988 31.823 -0.010 0.000 0.995 77 V HN 0.925 nan 8.190 nan 0.000 0.467 78 Q N 4.710 124.510 119.800 -0.001 0.000 2.297 78 Q HA 0.282 4.622 4.340 -0.000 0.000 0.265 78 Q C 0.455 176.459 176.000 0.006 0.000 0.904 78 Q CA -0.157 55.647 55.803 0.001 0.000 0.969 78 Q CB -0.337 28.403 28.738 0.002 0.000 1.115 78 Q HN 0.835 nan 8.270 nan 0.000 0.433 79 M N -1.517 118.086 119.600 0.006 0.000 2.245 79 M HA 0.132 4.612 4.480 -0.000 0.000 0.335 79 M C -0.216 176.114 176.300 0.049 0.000 1.155 79 M CA 0.653 55.968 55.300 0.025 0.000 1.055 79 M CB 0.414 33.028 32.600 0.022 0.000 1.670 79 M HN -0.116 nan 8.290 nan 0.000 0.447 80 T N 2.193 116.786 114.554 0.065 0.000 2.895 80 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 80 T C -0.212 174.561 174.700 0.120 0.000 1.014 80 T CA -0.931 61.210 62.100 0.069 0.000 1.037 80 T CB 1.410 70.288 68.868 0.018 0.000 1.006 80 T HN 0.557 nan 8.240 nan 0.000 0.468 81 K N 3.039 123.507 120.400 0.113 0.000 2.172 81 K HA 0.430 4.750 4.320 -0.000 0.000 0.276 81 K C -0.903 175.642 176.600 -0.092 0.000 1.013 81 K CA -0.492 55.791 56.287 -0.007 0.000 0.913 81 K CB 0.566 33.112 32.500 0.077 0.000 1.055 81 K HN 0.559 nan 8.250 nan 0.000 0.461 82 L N 2.698 123.815 121.223 -0.177 0.000 2.344 82 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 82 L C 0.985 177.793 176.870 -0.103 0.000 1.035 82 L CA -0.463 54.304 54.840 -0.121 0.000 0.807 82 L CB 1.753 43.734 42.059 -0.130 0.000 1.237 82 L HN 0.809 nan 8.230 nan 0.000 0.442 83 A N 0.899 123.679 122.820 -0.068 0.000 1.984 83 A HA 0.143 4.463 4.320 -0.000 0.000 0.203 83 A C 0.840 178.398 177.584 -0.043 0.000 1.292 83 A CA 0.420 52.427 52.037 -0.050 0.000 0.782 83 A CB 0.467 19.447 19.000 -0.034 0.000 0.924 83 A HN 0.608 nan 8.150 nan 0.000 0.475 84 T N -1.892 112.637 114.554 -0.043 0.000 2.885 84 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 84 T C 0.640 175.317 174.700 -0.039 0.000 1.019 84 T CA 0.340 62.420 62.100 -0.033 0.000 1.010 84 T CB 1.637 70.491 68.868 -0.023 0.000 1.022 84 T HN 0.022 nan 8.240 nan 0.000 0.466 85 T N 2.110 116.649 114.554 -0.025 0.000 3.118 85 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 85 T C 1.437 176.131 174.700 -0.009 0.000 1.139 85 T CA 0.911 63.001 62.100 -0.017 0.000 1.085 85 T CB -0.127 68.747 68.868 0.009 0.000 0.934 85 T HN 0.740 nan 8.240 nan 0.000 0.518 86 E N 0.350 120.544 120.200 -0.011 0.000 2.299 86 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 86 E C 1.720 178.312 176.600 -0.014 0.000 0.998 86 E CA 0.512 56.910 56.400 -0.003 0.000 0.851 86 E CB 0.185 29.884 29.700 -0.002 0.000 0.795 86 E HN 0.582 nan 8.360 nan 0.000 0.492 87 E N 0.176 120.356 120.200 -0.033 0.000 2.338 87 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 87 E C 0.389 176.952 176.600 -0.062 0.000 1.007 87 E CA 0.158 56.531 56.400 -0.044 0.000 0.849 87 E CB 0.123 29.790 29.700 -0.055 0.000 0.774 87 E HN 0.274 nan 8.360 nan 0.000 0.506 88 L N 1.932 123.106 121.223 -0.082 0.000 2.476 88 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 88 L C -1.582 175.282 176.870 -0.010 0.000 1.218 88 L CA -1.668 53.093 54.840 -0.131 0.000 0.819 88 L CB -0.297 41.630 42.059 -0.222 0.000 1.119 88 L HN 0.003 nan 8.230 nan 0.000 0.485 89 P HA 0.259 nan 4.420 nan 0.000 0.304 89 P C -0.742 176.728 177.300 0.285 0.000 1.310 89 P CA -0.499 62.691 63.100 0.150 0.000 0.796 89 P CB 1.135 32.929 31.700 0.157 0.000 1.297 90 D N -1.311 119.210 120.400 0.202 0.000 2.213 90 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 90 D C 0.096 176.467 176.300 0.118 0.000 0.961 90 D CA 1.304 55.398 54.000 0.158 0.000 0.853 90 D CB 0.283 41.133 40.800 0.083 0.000 0.967 90 D HN 0.422 nan 8.370 nan 0.000 0.496 91 E N -0.529 119.770 120.200 0.166 0.000 2.246 91 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 91 E C -1.124 175.648 176.600 0.286 0.000 0.880 91 E CA -0.714 55.737 56.400 0.085 0.000 0.762 91 E CB 1.860 31.655 29.700 0.159 0.000 1.180 91 E HN 0.014 nan 8.360 nan 0.000 0.416 92 F N -0.073 119.998 119.950 0.201 0.000 2.817 92 F HA 0.574 5.101 4.527 -0.000 0.000 0.317 92 F C -1.328 174.504 175.800 0.054 0.000 1.168 92 F CA -1.365 56.756 58.000 0.201 0.000 0.911 92 F CB 0.356 39.426 39.000 0.116 0.000 1.337 92 F HN 0.130 nan 8.300 nan 0.000 0.464 93 V N -0.150 119.930 119.914 0.277 0.000 2.630 93 V HA 0.891 5.010 4.120 -0.000 0.000 0.305 93 V C -1.126 175.105 176.094 0.228 0.000 1.046 93 V CA -0.954 61.397 62.300 0.085 0.000 0.934 93 V CB 1.330 33.153 31.823 0.001 0.000 1.003 93 V HN 0.840 nan 8.190 nan 0.000 0.451 94 V N 4.899 124.889 119.914 0.128 0.000 2.349 94 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 94 V C 0.058 176.196 176.094 0.073 0.000 1.014 94 V CA -0.488 61.900 62.300 0.147 0.000 0.826 94 V CB 1.557 33.479 31.823 0.166 0.000 1.009 94 V HN 0.806 nan 8.190 nan 0.000 0.431 95 V N 4.137 124.093 119.914 0.069 0.000 2.341 95 V HA 0.075 4.195 4.120 -0.000 0.000 0.248 95 V C 0.991 177.110 176.094 0.043 0.000 1.107 95 V CA -0.015 62.311 62.300 0.043 0.000 1.069 95 V CB 0.122 31.968 31.823 0.040 0.000 1.177 95 V HN 0.908 nan 8.190 nan 0.000 0.492 96 T N 4.756 119.330 114.554 0.033 0.000 2.825 96 T HA 0.174 4.524 4.350 -0.000 0.000 0.270 96 T C 1.139 175.854 174.700 0.024 0.000 0.919 96 T CA 0.267 62.385 62.100 0.030 0.000 1.159 96 T CB 0.427 69.307 68.868 0.020 0.000 0.889 96 T HN 0.821 nan 8.240 nan 0.000 0.565 97 A N 4.205 127.042 122.820 0.029 0.000 2.626 97 A HA 0.135 4.455 4.320 -0.000 0.000 0.238 97 A C 1.106 178.700 177.584 0.016 0.000 1.641 97 A CA -0.239 51.810 52.037 0.021 0.000 1.449 97 A CB -0.759 18.256 19.000 0.024 0.000 0.888 97 A HN 0.846 nan 8.150 nan 0.000 0.628 98 K N 0.000 120.408 120.400 0.013 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.293 56.287 0.010 0.000 0.838 98 K CB 0.000 32.505 32.500 0.009 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543