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 3mb2_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLLLRITMLE GRSTEQKAEL ARALSAAAAA AFDVPLAEVR LIIQEVPPTH DATA SEQUENCE WTVGGISMAE LR 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 L N 6.181 127.354 121.223 -0.083 0.000 2.482 2 L HA 0.763 5.104 4.340 0.001 0.000 0.269 2 L C -2.436 174.355 176.870 -0.132 0.000 0.967 2 L CA -0.402 54.345 54.840 -0.154 0.000 0.851 2 L CB 1.849 43.801 42.059 -0.178 0.000 1.242 2 L HN 0.753 nan 8.230 nan 0.000 0.404 3 L N 6.108 127.247 121.223 -0.141 0.000 2.385 3 L HA 0.639 4.979 4.340 0.001 0.000 0.273 3 L C -1.725 175.085 176.870 -0.101 0.000 0.990 3 L CA -0.510 54.272 54.840 -0.095 0.000 0.821 3 L CB 2.039 44.058 42.059 -0.066 0.000 1.279 3 L HN 0.598 nan 8.230 nan 0.000 0.412 4 L N 4.786 125.965 121.223 -0.072 0.000 2.342 4 L HA 0.642 4.982 4.340 0.001 0.000 0.271 4 L C -0.194 176.661 176.870 -0.025 0.000 1.008 4 L CA -0.791 54.016 54.840 -0.055 0.000 0.818 4 L CB 2.290 44.321 42.059 -0.047 0.000 1.296 4 L HN 0.614 nan 8.230 nan 0.000 0.427 5 R N 3.541 124.035 120.500 -0.011 0.000 2.483 5 R HA 0.456 4.796 4.340 0.001 0.000 0.303 5 R C -1.380 174.935 176.300 0.025 0.000 0.987 5 R CA -0.558 55.546 56.100 0.007 0.000 0.881 5 R CB 2.096 32.400 30.300 0.007 0.000 1.177 5 R HN 0.606 nan 8.270 nan 0.000 0.451 6 I N 3.561 124.148 120.570 0.030 0.000 2.392 6 I HA 0.399 4.570 4.170 0.001 0.000 0.295 6 I C -1.105 175.053 176.117 0.068 0.000 0.985 6 I CA 0.111 61.439 61.300 0.047 0.000 1.221 6 I CB 2.012 40.032 38.000 0.033 0.000 1.366 6 I HN 0.555 nan 8.210 nan 0.000 0.467 7 T N 9.317 123.939 114.554 0.113 0.000 2.815 7 T HA 0.584 4.935 4.350 0.001 0.000 0.289 7 T C -0.048 174.774 174.700 0.204 0.000 1.000 7 T CA -0.537 61.667 62.100 0.174 0.000 0.958 7 T CB 0.902 69.901 68.868 0.217 0.000 0.944 7 T HN 0.676 nan 8.240 nan 0.000 0.442 8 M N 1.835 121.500 119.600 0.108 0.000 2.631 8 M HA 0.653 5.133 4.480 0.001 0.000 0.288 8 M C -1.250 175.010 176.300 -0.066 0.000 1.260 8 M CA -1.246 54.023 55.300 -0.051 0.000 0.842 8 M CB 1.400 33.956 32.600 -0.074 0.000 1.743 8 M HN 0.225 nan 8.290 nan 0.000 0.461 9 L N 1.962 123.049 121.223 -0.227 0.000 2.485 9 L HA 0.135 4.476 4.340 0.001 0.000 0.275 9 L C 0.607 177.426 176.870 -0.085 0.000 1.207 9 L CA 0.342 55.088 54.840 -0.156 0.000 0.855 9 L CB 0.310 42.216 42.059 -0.256 0.000 1.114 9 L HN 0.729 nan 8.230 nan 0.000 0.485 10 E N 1.193 121.364 120.200 -0.048 0.000 2.438 10 E HA 0.165 4.515 4.350 0.001 0.000 0.261 10 E C 0.843 177.413 176.600 -0.051 0.000 1.103 10 E CA 1.086 57.461 56.400 -0.041 0.000 0.959 10 E CB 0.343 30.022 29.700 -0.035 0.000 0.958 10 E HN 0.814 nan 8.360 nan 0.000 0.447 11 G N 1.477 110.253 108.800 -0.041 0.000 2.175 11 G HA2 -0.160 3.800 3.960 0.001 0.000 0.182 11 G HA3 -0.160 3.800 3.960 0.001 0.000 0.182 11 G C -0.153 174.724 174.900 -0.038 0.000 1.003 11 G CA -0.586 44.490 45.100 -0.039 0.000 0.666 11 G HN 0.241 nan 8.290 nan 0.000 0.506 12 R N 1.122 121.599 120.500 -0.039 0.000 2.536 12 R HA 0.688 5.029 4.340 0.001 0.000 0.279 12 R C 1.002 177.287 176.300 -0.026 0.000 1.001 12 R CA 0.125 56.204 56.100 -0.036 0.000 1.027 12 R CB 1.157 31.431 30.300 -0.042 0.000 1.096 12 R HN 0.635 nan 8.270 nan 0.000 0.502 13 S N -0.159 115.527 115.700 -0.023 0.000 2.589 13 S HA -0.002 4.468 4.470 0.001 0.000 0.265 13 S C 1.102 175.693 174.600 -0.015 0.000 1.342 13 S CA -0.029 58.161 58.200 -0.018 0.000 1.005 13 S CB 0.742 63.932 63.200 -0.016 0.000 0.909 13 S HN 0.505 nan 8.310 nan 0.000 0.555 14 T N 1.432 115.979 114.554 -0.012 0.000 2.684 14 T HA -0.106 4.244 4.350 0.001 0.000 0.267 14 T C 1.708 176.403 174.700 -0.009 0.000 1.036 14 T CA 1.886 63.980 62.100 -0.009 0.000 1.148 14 T CB -0.547 68.316 68.868 -0.008 0.000 0.863 14 T HN 0.744 nan 8.240 nan 0.000 0.436 15 E N 0.664 120.858 120.200 -0.009 0.000 2.038 15 E HA -0.184 4.167 4.350 0.001 0.000 0.195 15 E C 2.528 179.122 176.600 -0.009 0.000 1.000 15 E CA 1.179 57.574 56.400 -0.008 0.000 0.803 15 E CB -0.122 29.573 29.700 -0.008 0.000 0.750 15 E HN 0.558 nan 8.360 nan 0.000 0.448 16 Q N 0.513 120.305 119.800 -0.012 0.000 2.077 16 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 16 Q C 2.151 178.143 176.000 -0.013 0.000 0.989 16 Q CA 1.618 57.412 55.803 -0.014 0.000 0.853 16 Q CB -0.079 28.648 28.738 -0.020 0.000 0.907 16 Q HN 0.035 nan 8.270 nan 0.000 0.418 17 K N 0.180 120.572 120.400 -0.013 0.000 2.057 17 K HA -0.130 4.190 4.320 0.001 0.000 0.207 17 K C 1.914 178.510 176.600 -0.007 0.000 1.049 17 K CA 1.338 57.619 56.287 -0.010 0.000 0.931 17 K CB -0.222 32.272 32.500 -0.010 0.000 0.714 17 K HN 0.212 nan 8.250 nan 0.000 0.440 18 A N 0.797 123.614 122.820 -0.006 0.000 1.969 18 A HA -0.142 4.179 4.320 0.001 0.000 0.218 18 A C 2.005 179.587 177.584 -0.003 0.000 1.169 18 A CA 1.281 53.316 52.037 -0.004 0.000 0.635 18 A CB -0.277 18.721 19.000 -0.004 0.000 0.810 18 A HN 0.144 nan 8.150 nan 0.000 0.445 19 E N 0.222 120.420 120.200 -0.004 0.000 2.072 19 E HA -0.115 4.236 4.350 0.001 0.000 0.191 19 E C 2.025 178.625 176.600 -0.001 0.000 0.985 19 E CA 0.828 57.226 56.400 -0.003 0.000 0.801 19 E CB -0.370 29.328 29.700 -0.004 0.000 0.750 19 E HN 0.659 nan 8.360 nan 0.000 0.452 20 L N 0.129 121.350 121.223 -0.003 0.000 2.042 20 L HA -0.219 4.121 4.340 0.001 0.000 0.210 20 L C 2.490 179.361 176.870 0.002 0.000 1.076 20 L CA 1.352 56.192 54.840 -0.001 0.000 0.749 20 L CB -0.456 41.601 42.059 -0.004 0.000 0.893 20 L HN 0.085 nan 8.230 nan 0.000 0.432 21 A N -0.288 122.533 122.820 0.001 0.000 1.929 21 A HA -0.213 4.108 4.320 0.001 0.000 0.216 21 A C 2.410 179.996 177.584 0.003 0.000 1.176 21 A CA 1.526 53.563 52.037 0.001 0.000 0.628 21 A CB -0.467 18.533 19.000 -0.000 0.000 0.816 21 A HN 0.330 nan 8.150 nan 0.000 0.444 22 R N -0.506 119.996 120.500 0.003 0.000 2.066 22 R HA -0.026 4.315 4.340 0.001 0.000 0.232 22 R C 2.272 178.577 176.300 0.008 0.000 1.131 22 R CA 1.358 57.460 56.100 0.005 0.000 0.955 22 R CB -0.332 29.970 30.300 0.003 0.000 0.851 22 R HN 0.422 nan 8.270 nan 0.000 0.432 23 A N 0.700 123.525 122.820 0.009 0.000 1.929 23 A HA -0.038 4.282 4.320 0.001 0.000 0.216 23 A C 2.132 179.728 177.584 0.020 0.000 1.176 23 A CA 0.810 52.855 52.037 0.013 0.000 0.628 23 A CB -0.378 18.628 19.000 0.011 0.000 0.816 23 A HN 0.322 nan 8.150 nan 0.000 0.444 24 L N -0.394 120.840 121.223 0.018 0.000 2.093 24 L HA -0.125 4.215 4.340 0.001 0.000 0.208 24 L C 2.771 179.657 176.870 0.027 0.000 1.085 24 L CA 1.314 56.169 54.840 0.025 0.000 0.755 24 L CB -0.314 41.757 42.059 0.020 0.000 0.904 24 L HN 0.327 nan 8.230 nan 0.000 0.435 25 S N -0.032 115.678 115.700 0.016 0.000 2.383 25 S HA -0.135 4.336 4.470 0.001 0.000 0.227 25 S C 2.166 176.782 174.600 0.026 0.000 1.026 25 S CA 1.150 59.358 58.200 0.013 0.000 0.981 25 S CB -0.206 62.996 63.200 0.005 0.000 0.818 25 S HN 0.497 nan 8.310 nan 0.000 0.472 26 A N 1.643 124.479 122.820 0.026 0.000 1.898 26 A HA 0.193 4.513 4.320 0.001 0.000 0.216 26 A C 2.362 179.974 177.584 0.046 0.000 1.181 26 A CA 1.549 53.605 52.037 0.031 0.000 0.620 26 A CB -1.089 17.925 19.000 0.023 0.000 0.819 26 A HN 0.502 nan 8.150 nan 0.000 0.442 27 A N -0.282 122.568 122.820 0.050 0.000 1.972 27 A HA 0.163 4.483 4.320 0.001 0.000 0.219 27 A C 2.406 180.059 177.584 0.115 0.000 1.169 27 A CA 2.083 54.160 52.037 0.066 0.000 0.635 27 A CB -0.758 18.277 19.000 0.059 0.000 0.810 27 A HN 0.980 nan 8.150 nan 0.000 0.446 28 A N -0.446 122.452 122.820 0.129 0.000 1.903 28 A HA 0.357 4.677 4.320 0.001 0.000 0.213 28 A C 2.476 180.198 177.584 0.230 0.000 1.185 28 A CA 1.491 53.665 52.037 0.228 0.000 0.628 28 A CB -0.981 18.070 19.000 0.085 0.000 0.830 28 A HN 0.992 nan 8.150 nan 0.000 0.446 29 A N 0.373 123.262 122.820 0.115 0.000 1.884 29 A HA -0.007 4.313 4.320 0.001 0.000 0.219 29 A C 2.516 180.167 177.584 0.111 0.000 1.197 29 A CA 2.664 54.759 52.037 0.095 0.000 0.637 29 A CB -1.156 17.876 19.000 0.054 0.000 0.827 29 A HN 1.083 nan 8.150 nan 0.000 0.450 30 A N -0.565 122.309 122.820 0.090 0.000 1.855 30 A HA 0.212 4.532 4.320 0.001 0.000 0.215 30 A C 2.564 180.180 177.584 0.054 0.000 1.191 30 A CA 2.211 54.284 52.037 0.060 0.000 0.613 30 A CB -1.161 17.862 19.000 0.038 0.000 0.829 30 A HN 1.168 nan 8.150 nan 0.000 0.442 31 A N -1.201 121.658 122.820 0.065 0.000 1.883 31 A HA -0.022 4.299 4.320 0.001 0.000 0.217 31 A C 1.787 179.291 177.584 -0.135 0.000 1.186 31 A CA 1.597 53.602 52.037 -0.054 0.000 0.624 31 A CB -0.702 18.236 19.000 -0.103 0.000 0.822 31 A HN 0.489 nan 8.150 nan 0.000 0.444 32 F N -0.792 119.161 119.950 0.004 0.000 2.765 32 F HA 0.195 4.723 4.527 0.001 0.000 0.302 32 F C -0.013 175.789 175.800 0.004 0.000 1.111 32 F CA 0.291 58.293 58.000 0.004 0.000 1.359 32 F CB -0.065 38.938 39.000 0.005 0.000 1.097 32 F HN 0.163 nan 8.300 nan 0.000 0.577 33 D N 0.603 121.086 120.400 0.139 0.000 2.848 33 D HA -0.123 4.518 4.640 0.001 0.000 0.245 33 D C -1.166 175.185 176.300 0.085 0.000 1.122 33 D CA 0.301 54.351 54.000 0.083 0.000 0.769 33 D CB -0.927 39.905 40.800 0.054 0.000 1.025 33 D HN -0.048 nan 8.370 nan 0.000 0.423 34 V N 1.274 121.239 119.914 0.085 0.000 2.686 34 V HA 0.520 4.640 4.120 0.001 0.000 0.306 34 V C -1.941 174.178 176.094 0.040 0.000 1.065 34 V CA -1.502 60.833 62.300 0.058 0.000 0.894 34 V CB 2.420 34.276 31.823 0.056 0.000 1.004 34 V HN 0.028 nan 8.190 nan 0.000 0.424 35 P HA 0.019 nan 4.420 nan 0.000 0.264 35 P C 0.785 178.096 177.300 0.017 0.000 1.183 35 P CA -0.080 63.032 63.100 0.020 0.000 0.763 35 P CB 0.842 32.551 31.700 0.014 0.000 0.807 36 L N 4.468 125.701 121.223 0.017 0.000 2.051 36 L HA -0.248 4.093 4.340 0.001 0.000 0.214 36 L C 2.272 179.145 176.870 0.006 0.000 1.076 36 L CA 2.531 57.379 54.840 0.013 0.000 0.758 36 L CB -1.652 40.415 42.059 0.013 0.000 0.890 36 L HN 0.496 nan 8.230 nan 0.000 0.433 37 A N -1.556 121.267 122.820 0.005 0.000 2.186 37 A HA -0.220 4.100 4.320 0.001 0.000 0.219 37 A C 2.170 179.754 177.584 -0.001 0.000 1.159 37 A CA 1.690 53.728 52.037 0.002 0.000 0.680 37 A CB -0.551 18.451 19.000 0.003 0.000 0.787 37 A HN 0.589 nan 8.150 nan 0.000 0.467 38 E N -1.009 119.190 120.200 -0.001 0.000 2.400 38 E HA 0.117 4.468 4.350 0.001 0.000 0.195 38 E C -0.088 176.503 176.600 -0.015 0.000 1.012 38 E CA 0.007 56.403 56.400 -0.006 0.000 0.875 38 E CB 0.260 29.958 29.700 -0.003 0.000 0.859 38 E HN 0.265 nan 8.360 nan 0.000 0.498 39 V N 2.136 122.041 119.914 -0.016 0.000 2.488 39 V HA 0.276 4.397 4.120 0.001 0.000 0.277 39 V C 0.175 176.254 176.094 -0.026 0.000 1.046 39 V CA -0.217 62.066 62.300 -0.029 0.000 0.986 39 V CB 1.138 32.947 31.823 -0.024 0.000 0.989 39 V HN 0.076 nan 8.190 nan 0.000 0.475 40 R N 3.689 124.169 120.500 -0.034 0.000 2.668 40 R HA 0.827 5.168 4.340 0.001 0.000 0.279 40 R C -0.917 175.365 176.300 -0.029 0.000 0.976 40 R CA -0.489 55.596 56.100 -0.026 0.000 0.978 40 R CB 1.668 31.953 30.300 -0.025 0.000 1.133 40 R HN 0.719 nan 8.270 nan 0.000 0.484 41 L N 2.486 123.697 121.223 -0.019 0.000 2.482 41 L HA 0.608 4.949 4.340 0.001 0.000 0.263 41 L C -1.550 175.315 176.870 -0.008 0.000 0.957 41 L CA -0.541 54.290 54.840 -0.016 0.000 0.836 41 L CB 1.568 43.620 42.059 -0.012 0.000 1.324 41 L HN 0.592 nan 8.230 nan 0.000 0.406 42 I N 5.028 125.595 120.570 -0.004 0.000 2.465 42 I HA 0.443 4.613 4.170 0.001 0.000 0.291 42 I C -0.781 175.341 176.117 0.009 0.000 1.014 42 I CA -0.431 60.870 61.300 0.002 0.000 1.093 42 I CB 2.145 40.146 38.000 0.002 0.000 1.267 42 I HN 0.473 nan 8.210 nan 0.000 0.431 43 I N 5.983 126.559 120.570 0.011 0.000 2.377 43 I HA 0.328 4.498 4.170 0.001 0.000 0.293 43 I C -0.466 175.665 176.117 0.023 0.000 0.987 43 I CA -0.494 60.816 61.300 0.016 0.000 1.185 43 I CB 1.291 39.297 38.000 0.010 0.000 1.341 43 I HN 0.400 nan 8.210 nan 0.000 0.455 44 Q N 5.879 125.701 119.800 0.037 0.000 2.321 44 Q HA 0.500 4.840 4.340 0.001 0.000 0.270 44 Q C -1.155 174.881 176.000 0.059 0.000 1.032 44 Q CA -0.613 55.219 55.803 0.048 0.000 0.784 44 Q CB 2.860 31.636 28.738 0.062 0.000 1.264 44 Q HN 0.590 nan 8.270 nan 0.000 0.448 45 E N 0.700 120.931 120.200 0.051 0.000 2.235 45 E HA 0.708 5.058 4.350 0.001 0.000 0.265 45 E C -0.962 175.682 176.600 0.074 0.000 0.940 45 E CA -0.905 55.525 56.400 0.049 0.000 0.819 45 E CB 2.420 32.130 29.700 0.018 0.000 1.206 45 E HN 0.142 nan 8.360 nan 0.000 0.409 46 V N 2.798 122.763 119.914 0.085 0.000 2.760 46 V HA 0.338 4.459 4.120 0.001 0.000 0.309 46 V C -2.403 173.714 176.094 0.039 0.000 1.077 46 V CA -1.976 60.392 62.300 0.114 0.000 0.910 46 V CB 2.255 34.235 31.823 0.261 0.000 1.008 46 V HN 0.580 nan 8.190 nan 0.000 0.424 47 P HA 0.210 nan 4.420 nan 0.000 0.272 47 P C -2.258 175.015 177.300 -0.045 0.000 1.230 47 P CA -1.413 61.607 63.100 -0.134 0.000 0.788 47 P CB 0.207 31.718 31.700 -0.314 0.000 0.949 48 P HA -0.154 nan 4.420 nan 0.000 0.218 48 P C 1.479 178.839 177.300 0.100 0.000 1.146 48 P CA 1.785 64.907 63.100 0.037 0.000 0.813 48 P CB -0.358 31.346 31.700 0.006 0.000 0.778 49 T N -2.183 112.411 114.554 0.065 0.000 3.067 49 T HA -0.045 4.305 4.350 0.001 0.000 0.257 49 T C 0.926 175.827 174.700 0.336 0.000 1.105 49 T CA 0.698 62.881 62.100 0.138 0.000 1.104 49 T CB -0.524 68.379 68.868 0.059 0.000 0.925 49 T HN 0.104 nan 8.240 nan 0.000 0.498 50 H N -0.965 118.170 119.070 0.108 0.000 2.505 50 H HA 0.321 4.878 4.556 0.000 0.000 0.289 50 H C -0.585 174.827 175.328 0.141 0.000 1.052 50 H CA -0.815 55.290 56.048 0.094 0.000 1.156 50 H CB -0.044 29.767 29.762 0.082 0.000 1.507 50 H HN 0.344 nan 8.280 nan 0.000 0.548 51 W N 2.788 124.156 121.300 0.113 0.000 2.499 51 W HA 0.375 5.035 4.660 0.000 0.000 0.320 51 W C -0.749 175.795 176.519 0.043 0.000 1.010 51 W CA -0.706 56.676 57.345 0.062 0.000 1.267 51 W CB 1.513 30.999 29.460 0.043 0.000 1.316 51 W HN 0.012 nan 8.180 nan 0.000 0.431 52 T N 2.355 116.885 114.554 -0.041 0.000 2.912 52 T HA 0.672 5.022 4.350 0.001 0.000 0.288 52 T C -1.099 173.613 174.700 0.020 0.000 1.030 52 T CA -0.750 61.378 62.100 0.047 0.000 1.020 52 T CB 2.126 70.990 68.868 -0.007 0.000 1.056 52 T HN 0.453 nan 8.240 nan 0.000 0.480 53 V N 1.194 121.163 119.914 0.091 0.000 2.569 53 V HA 0.688 4.809 4.120 0.001 0.000 0.301 53 V C 0.652 176.775 176.094 0.049 0.000 1.044 53 V CA 0.653 63.001 62.300 0.080 0.000 0.874 53 V CB 0.562 32.481 31.823 0.161 0.000 1.002 53 V HN 1.961 nan 8.190 nan 0.000 0.424 54 G N 4.145 112.959 108.800 0.023 0.000 2.176 54 G HA2 0.057 4.017 3.960 0.001 0.000 0.252 54 G HA3 0.057 4.017 3.960 0.001 0.000 0.252 54 G C 1.609 176.516 174.900 0.010 0.000 1.024 54 G CA 0.960 46.070 45.100 0.017 0.000 0.755 54 G HN 2.690 nan 8.290 nan 0.000 0.507 55 G N -1.232 107.569 108.800 0.001 0.000 2.245 55 G HA2 -0.152 3.809 3.960 0.001 0.000 0.264 55 G HA3 -0.152 3.809 3.960 0.001 0.000 0.264 55 G C 0.641 175.549 174.900 0.014 0.000 0.985 55 G CA 1.003 46.102 45.100 -0.001 0.000 0.625 55 G HN 2.226 nan 8.290 nan 0.000 0.536 56 I N 0.388 120.976 120.570 0.031 0.000 2.493 56 I HA 0.810 4.980 4.170 0.001 0.000 0.298 56 I C 0.455 176.615 176.117 0.070 0.000 0.998 56 I CA -0.668 60.657 61.300 0.043 0.000 1.137 56 I CB 1.218 39.240 38.000 0.038 0.000 1.310 56 I HN 0.557 nan 8.210 nan 0.000 0.445 57 S N 6.217 121.963 115.700 0.076 0.000 2.585 57 S HA 0.175 4.645 4.470 0.001 0.000 0.273 57 S C 1.164 175.832 174.600 0.114 0.000 1.339 57 S CA -0.609 57.659 58.200 0.113 0.000 1.028 57 S CB 0.930 64.195 63.200 0.108 0.000 0.906 57 S HN 0.683 nan 8.310 nan 0.000 0.528 58 M N 2.049 121.739 119.600 0.150 0.000 2.149 58 M HA -0.100 4.381 4.480 0.001 0.000 0.261 58 M C 2.528 178.862 176.300 0.058 0.000 1.064 58 M CA 1.899 57.259 55.300 0.099 0.000 1.102 58 M CB -2.394 30.257 32.600 0.085 0.000 1.369 58 M HN 0.990 nan 8.290 nan 0.000 0.408 59 A N -0.388 122.468 122.820 0.060 0.000 2.148 59 A HA -0.193 4.127 4.320 0.001 0.000 0.222 59 A C 2.055 179.659 177.584 0.034 0.000 1.161 59 A CA 1.861 53.922 52.037 0.039 0.000 0.662 59 A CB -0.656 18.369 19.000 0.041 0.000 0.799 59 A HN 0.482 nan 8.150 nan 0.000 0.466 60 E N -0.839 119.385 120.200 0.041 0.000 2.318 60 E HA 0.074 4.425 4.350 0.001 0.000 0.193 60 E C 0.301 176.917 176.600 0.026 0.000 0.998 60 E CA -0.037 56.382 56.400 0.033 0.000 0.859 60 E CB -0.178 29.543 29.700 0.036 0.000 0.812 60 E HN 0.671 nan 8.360 nan 0.000 0.492 61 L N 1.634 122.873 121.223 0.026 0.000 2.638 61 L HA 0.309 4.650 4.340 0.001 0.000 0.273 61 L C 0.140 177.016 176.870 0.010 0.000 1.147 61 L CA 0.123 54.973 54.840 0.016 0.000 0.941 61 L CB -0.330 41.735 42.059 0.011 0.000 1.251 61 L HN -0.075 nan 8.230 nan 0.000 0.479 62 R N 0.000 120.505 120.500 0.008 0.000 0.000 62 R HA 0.000 4.340 4.340 0.001 0.000 0.000 62 R CA 0.000 56.103 56.100 0.006 0.000 0.000 62 R CB 0.000 30.305 30.300 0.008 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000