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 2vhn_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.296 177.300 -0.006 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 2 K N 2.499 122.894 120.400 -0.008 0.000 2.764 2 K HA 0.432 4.752 4.320 0.000 0.000 0.239 2 K C -0.906 175.688 176.600 -0.010 0.000 1.048 2 K CA -0.237 56.045 56.287 -0.008 0.000 1.057 2 K CB 0.906 33.401 32.500 -0.008 0.000 1.251 2 K HN 0.602 nan 8.250 nan 0.000 0.524 3 I N 4.421 124.987 120.570 -0.006 0.000 2.471 3 I HA 0.085 4.255 4.170 0.000 0.000 0.286 3 I C 0.767 176.884 176.117 -0.001 0.000 1.079 3 I CA -0.027 61.270 61.300 -0.005 0.000 1.398 3 I CB 0.578 38.578 38.000 -0.000 0.000 1.403 3 I HN 0.268 nan 8.210 nan 0.000 0.530 4 K N 4.456 124.855 120.400 -0.002 0.000 2.404 4 K HA 0.219 4.539 4.320 0.000 0.000 0.257 4 K C -0.014 176.604 176.600 0.030 0.000 1.026 4 K CA -0.580 55.713 56.287 0.009 0.000 0.951 4 K CB 1.259 33.755 32.500 -0.007 0.000 1.203 4 K HN 0.491 nan 8.250 nan 0.000 0.446 5 T N 3.024 117.601 114.554 0.039 0.000 2.357 5 T HA -0.082 4.268 4.350 0.000 0.000 0.212 5 T C 1.335 176.078 174.700 0.072 0.000 1.167 5 T CA 0.263 62.393 62.100 0.049 0.000 2.724 5 T CB -0.711 68.187 68.868 0.051 0.000 0.994 5 T HN 0.475 nan 8.240 nan 0.000 0.380 6 V N 4.028 123.977 119.914 0.058 0.000 2.944 6 V HA -0.089 4.031 4.120 0.000 0.000 0.265 6 V C 2.585 178.738 176.094 0.098 0.000 1.125 6 V CA 1.266 63.608 62.300 0.071 0.000 1.145 6 V CB -0.844 31.007 31.823 0.046 0.000 0.725 6 V HN 0.607 nan 8.190 nan 0.000 0.510 7 R N 1.084 121.639 120.500 0.093 0.000 2.173 7 R HA 0.147 4.487 4.340 0.000 0.000 0.208 7 R C 2.376 178.766 176.300 0.151 0.000 1.035 7 R CA 1.080 57.242 56.100 0.104 0.000 1.004 7 R CB -0.859 29.487 30.300 0.077 0.000 0.917 7 R HN 0.544 nan 8.270 nan 0.000 0.462 8 G N 0.283 109.178 108.800 0.159 0.000 2.513 8 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 8 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 8 G C 1.332 176.436 174.900 0.341 0.000 1.160 8 G CA 1.180 46.405 45.100 0.208 0.000 0.767 8 G HN 0.435 nan 8.290 nan 0.000 0.571 9 A N 0.257 123.274 122.820 0.329 0.000 2.147 9 A HA 0.640 4.960 4.320 0.000 0.000 0.211 9 A C 2.487 180.225 177.584 0.256 0.000 1.160 9 A CA 1.239 53.516 52.037 0.399 0.000 0.781 9 A CB -0.224 19.125 19.000 0.581 0.000 0.842 9 A HN 0.814 nan 8.150 nan 0.000 0.475 10 A N -0.438 122.494 122.820 0.187 0.000 2.272 10 A HA 0.068 4.388 4.320 0.000 0.000 0.213 10 A C 0.956 178.590 177.584 0.084 0.000 1.183 10 A CA 1.509 53.616 52.037 0.117 0.000 0.719 10 A CB -0.445 18.609 19.000 0.091 0.000 0.771 10 A HN 0.491 nan 8.150 nan 0.000 0.484 11 K N -0.887 119.571 120.400 0.097 0.000 2.550 11 K HA 0.488 4.808 4.320 0.000 0.000 0.252 11 K C -0.567 175.931 176.600 -0.170 0.000 0.943 11 K CA -0.779 55.507 56.287 -0.002 0.000 0.806 11 K CB 1.097 33.611 32.500 0.023 0.000 1.289 11 K HN 0.250 nan 8.250 nan 0.000 0.435 12 R N 1.678 121.938 120.500 -0.400 0.000 1.466 12 R HA -0.231 4.109 4.340 0.000 0.000 0.485 12 R C -1.051 174.776 176.300 -0.789 0.000 1.341 12 R CA 1.744 57.261 56.100 -0.972 0.000 1.448 12 R CB -0.668 28.367 30.300 -2.108 0.000 3.640 12 R HN 0.755 nan 8.270 nan 0.000 0.528 13 F N -1.563 118.375 119.950 -0.020 0.000 2.183 13 F HA -0.080 4.447 4.527 0.000 0.000 0.318 13 F C 0.170 175.707 175.800 -0.439 0.000 0.899 13 F CA -0.076 57.828 58.000 -0.161 0.000 0.912 13 F CB -0.684 38.300 39.000 -0.026 0.000 4.135 13 F HN 0.725 nan 8.300 nan 0.000 0.137 14 K N 0.270 120.286 120.400 -0.640 0.000 6.867 14 K HA 0.140 4.460 4.320 0.000 0.000 0.846 14 K C -2.180 173.948 176.600 -0.787 0.000 1.057 14 K CA -0.916 54.986 56.287 -0.642 0.000 0.923 14 K CB 0.845 33.167 32.500 -0.297 0.000 1.452 14 K HN 0.643 nan 8.250 nan 0.000 0.684 15 K N 1.924 122.013 120.400 -0.518 0.000 2.507 15 K HA 0.250 4.570 4.320 0.000 0.000 0.253 15 K C 0.009 176.548 176.600 -0.101 0.000 0.969 15 K CA -0.725 55.364 56.287 -0.330 0.000 0.908 15 K CB 1.563 33.938 32.500 -0.210 0.000 1.127 15 K HN 0.731 nan 8.250 nan 0.000 0.437 16 T N -0.915 113.619 114.554 -0.033 0.000 2.855 16 T HA 0.038 4.388 4.350 0.000 0.000 0.314 16 T C 1.625 176.333 174.700 0.013 0.000 1.077 16 T CA 0.044 62.140 62.100 -0.007 0.000 1.095 16 T CB 1.129 70.005 68.868 0.012 0.000 0.987 16 T HN 0.665 nan 8.240 nan 0.000 0.546 17 G N 1.191 109.996 108.800 0.008 0.000 2.581 17 G HA2 -0.241 3.719 3.960 0.000 0.000 0.223 17 G HA3 -0.241 3.719 3.960 0.000 0.000 0.223 17 G C 1.542 176.458 174.900 0.026 0.000 1.094 17 G CA 0.565 45.674 45.100 0.014 0.000 0.736 17 G HN 0.674 nan 8.290 nan 0.000 0.588 18 K N -0.156 120.263 120.400 0.033 0.000 2.186 18 K HA 0.128 4.448 4.320 0.000 0.000 0.202 18 K C 1.984 178.620 176.600 0.060 0.000 1.052 18 K CA 1.164 57.475 56.287 0.040 0.000 0.965 18 K CB -0.008 32.516 32.500 0.039 0.000 0.746 18 K HN 0.413 nan 8.250 nan 0.000 0.457 19 G N -0.633 108.216 108.800 0.082 0.000 2.699 19 G HA2 -0.181 3.779 3.960 0.000 0.000 0.198 19 G HA3 -0.181 3.779 3.960 0.000 0.000 0.198 19 G C 0.495 175.533 174.900 0.230 0.000 1.033 19 G CA -0.059 45.123 45.100 0.137 0.000 0.728 19 G HN 0.505 nan 8.290 nan 0.000 0.484 20 G N 1.431 110.333 108.800 0.171 0.000 2.248 20 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 20 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 20 G C 0.181 175.273 174.900 0.320 0.000 1.214 20 G CA 0.021 45.246 45.100 0.207 0.000 0.979 20 G HN 0.255 nan 8.290 nan 0.000 0.454 21 F N 1.233 121.201 119.950 0.031 0.000 2.545 21 F HA 0.209 4.736 4.527 0.000 0.000 0.348 21 F C 1.377 177.254 175.800 0.128 0.000 1.163 21 F CA -0.613 57.430 58.000 0.072 0.000 1.331 21 F CB 0.844 39.892 39.000 0.080 0.000 1.138 21 F HN 0.610 nan 8.300 nan 0.000 0.602 22 K N 1.294 121.839 120.400 0.242 0.000 2.720 22 K HA 0.714 5.034 4.320 0.000 0.000 0.281 22 K C -0.964 175.777 176.600 0.235 0.000 1.019 22 K CA -0.479 55.898 56.287 0.151 0.000 1.088 22 K CB 1.745 34.235 32.500 -0.017 0.000 1.449 22 K HN 0.870 nan 8.250 nan 0.000 0.542 23 H N -2.954 116.066 119.070 -0.082 0.000 2.832 23 H HA 0.317 4.873 4.556 0.000 0.000 0.259 23 H C -1.957 173.245 175.328 -0.210 0.000 1.448 23 H CA -1.161 54.749 56.048 -0.230 0.000 1.122 23 H CB 0.724 30.363 29.762 -0.204 0.000 1.772 23 H HN 0.461 nan 8.280 nan 0.000 0.491 24 K N 0.846 121.164 120.400 -0.135 0.000 2.425 24 K HA 0.205 4.525 4.320 0.000 0.000 0.259 24 K C 0.175 176.821 176.600 0.076 0.000 0.978 24 K CA -0.309 55.882 56.287 -0.159 0.000 0.883 24 K CB 0.126 32.574 32.500 -0.086 0.000 1.110 24 K HN 0.904 nan 8.250 nan 0.000 0.436 25 H N 2.770 121.793 119.070 -0.078 0.000 2.304 25 H HA -0.275 4.281 4.556 0.000 0.000 0.287 25 H C 0.814 176.215 175.328 0.122 0.000 1.112 25 H CA 1.640 57.755 56.048 0.111 0.000 1.200 25 H CB 0.167 29.950 29.762 0.035 0.000 1.349 25 H HN 0.877 nan 8.280 nan 0.000 0.477 26 A N 0.703 123.639 122.820 0.194 0.000 2.550 26 A HA -0.326 3.994 4.320 0.000 0.000 0.298 26 A C 1.493 179.145 177.584 0.113 0.000 1.485 26 A CA 1.090 53.196 52.037 0.114 0.000 0.780 26 A CB -1.627 17.429 19.000 0.094 0.000 1.045 26 A HN 0.746 nan 8.150 nan 0.000 0.423 27 N N -0.586 118.172 118.700 0.097 0.000 2.182 27 N HA 0.113 4.853 4.740 0.000 0.000 0.186 27 N C 0.378 175.926 175.510 0.065 0.000 1.036 27 N CA 1.539 54.631 53.050 0.070 0.000 0.850 27 N CB -0.090 38.420 38.487 0.037 0.000 1.010 27 N HN 0.595 nan 8.380 nan 0.000 0.432 28 L N 1.158 122.403 121.223 0.036 0.000 2.276 28 L HA 0.431 4.771 4.340 0.000 0.000 0.286 28 L C 0.927 177.776 176.870 -0.035 0.000 1.024 28 L CA -0.405 54.446 54.840 0.019 0.000 0.826 28 L CB 1.683 43.748 42.059 0.009 0.000 1.211 28 L HN 0.159 nan 8.230 nan 0.000 0.422 29 R N 0.791 121.230 120.500 -0.102 0.000 3.901 29 R HA 0.108 4.448 4.340 0.000 0.000 0.145 29 R C 1.351 177.501 176.300 -0.250 0.000 1.166 29 R CA 0.538 56.461 56.100 -0.296 0.000 1.031 29 R CB -0.126 29.745 30.300 -0.715 0.000 1.380 29 R HN 0.679 nan 8.270 nan 0.000 0.464 30 H N 0.864 119.940 119.070 0.009 0.000 2.562 30 H HA 0.273 4.829 4.556 0.000 0.000 0.272 30 H C 0.685 176.016 175.328 0.005 0.000 1.019 30 H CA 0.857 56.909 56.048 0.007 0.000 1.160 30 H CB -0.400 29.367 29.762 0.007 0.000 1.334 30 H HN 0.292 nan 8.280 nan 0.000 0.611 31 I N -6.195 114.427 120.570 0.088 0.000 3.395 31 I HA 0.208 4.378 4.170 0.000 0.000 0.318 31 I C 0.098 176.232 176.117 0.028 0.000 1.262 31 I CA -1.269 60.066 61.300 0.059 0.000 0.910 31 I CB 1.057 39.096 38.000 0.065 0.000 1.329 31 I HN -0.093 nan 8.210 nan 0.000 0.485 32 L N 0.682 121.919 121.223 0.023 0.000 5.815 32 L HA -0.284 4.056 4.340 0.000 0.000 0.053 32 L C 0.956 177.829 176.870 0.005 0.000 1.954 32 L CA 2.552 57.400 54.840 0.012 0.000 1.859 32 L CB -1.577 40.489 42.059 0.011 0.000 2.528 32 L HN 1.255 nan 8.230 nan 0.000 0.918 33 T N 1.026 115.581 114.554 0.001 0.000 2.348 33 T HA -0.189 4.161 4.350 0.000 0.000 0.204 33 T C 0.931 175.629 174.700 -0.004 0.000 0.998 33 T CA 1.454 63.551 62.100 -0.004 0.000 1.318 33 T CB 0.020 68.882 68.868 -0.009 0.000 0.994 33 T HN 0.553 nan 8.240 nan 0.000 0.400 34 K N 2.689 123.087 120.400 -0.004 0.000 2.464 34 K HA 0.164 4.484 4.320 0.000 0.000 0.206 34 K C 1.082 177.679 176.600 -0.005 0.000 1.186 34 K CA 0.219 56.504 56.287 -0.003 0.000 0.990 34 K CB 0.506 33.005 32.500 -0.002 0.000 1.003 34 K HN 0.688 nan 8.250 nan 0.000 0.562 35 K N -0.234 120.162 120.400 -0.007 0.000 2.562 35 K HA 0.367 4.687 4.320 0.000 0.000 0.201 35 K C 0.105 176.698 176.600 -0.012 0.000 1.131 35 K CA -0.057 56.226 56.287 -0.008 0.000 1.059 35 K CB 0.656 33.152 32.500 -0.007 0.000 0.913 35 K HN -0.035 nan 8.250 nan 0.000 0.563 36 A N 1.663 124.474 122.820 -0.015 0.000 3.157 36 A HA 0.253 4.573 4.320 0.000 0.000 0.276 36 A C 1.229 178.801 177.584 -0.021 0.000 1.524 36 A CA -0.081 51.943 52.037 -0.022 0.000 1.236 36 A CB -0.812 18.171 19.000 -0.029 0.000 1.173 36 A HN 0.448 nan 8.150 nan 0.000 0.595 37 T N -0.597 113.948 114.554 -0.014 0.000 2.595 37 T HA -0.218 4.132 4.350 0.000 0.000 0.264 37 T C 1.903 176.599 174.700 -0.007 0.000 1.058 37 T CA 1.675 63.771 62.100 -0.007 0.000 1.166 37 T CB -0.252 68.615 68.868 -0.002 0.000 0.863 37 T HN 0.329 nan 8.240 nan 0.000 0.415 38 K N 1.130 121.522 120.400 -0.013 0.000 2.044 38 K HA -0.023 4.297 4.320 0.000 0.000 0.210 38 K C 2.608 179.171 176.600 -0.062 0.000 1.049 38 K CA 1.145 57.424 56.287 -0.014 0.000 0.927 38 K CB -0.557 31.929 32.500 -0.024 0.000 0.713 38 K HN 0.147 nan 8.250 nan 0.000 0.443 39 R N 0.762 121.205 120.500 -0.096 0.000 2.134 39 R HA -0.171 4.169 4.340 0.000 0.000 0.248 39 R C 2.251 178.503 176.300 -0.080 0.000 1.143 39 R CA 1.708 57.727 56.100 -0.135 0.000 0.957 39 R CB -0.597 29.647 30.300 -0.093 0.000 0.867 39 R HN 0.307 nan 8.270 nan 0.000 0.441 40 K N -0.023 120.361 120.400 -0.028 0.000 2.209 40 K HA -0.163 4.157 4.320 0.000 0.000 0.204 40 K C 2.030 178.660 176.600 0.050 0.000 1.048 40 K CA 1.008 57.297 56.287 0.003 0.000 0.940 40 K CB -0.003 32.499 32.500 0.002 0.000 0.729 40 K HN -0.153 nan 8.250 nan 0.000 0.451 41 R N 0.675 121.226 120.500 0.084 0.000 2.096 41 R HA -0.102 4.238 4.340 0.000 0.000 0.235 41 R C 0.445 176.889 176.300 0.241 0.000 1.127 41 R CA 1.557 57.752 56.100 0.157 0.000 0.968 41 R CB -0.649 29.780 30.300 0.214 0.000 0.861 41 R HN 0.230 nan 8.270 nan 0.000 0.440 42 H N -0.185 118.898 119.070 0.021 0.000 3.792 42 H HA 0.144 4.700 4.556 0.000 0.000 0.216 42 H C -0.562 174.873 175.328 0.179 0.000 1.525 42 H CA 0.071 56.154 56.048 0.059 0.000 1.309 42 H CB -0.507 29.217 29.762 -0.064 0.000 1.540 42 H HN -0.022 nan 8.280 nan 0.000 0.711 43 L N 0.561 121.942 121.223 0.263 0.000 3.096 43 L HA 0.205 4.545 4.340 0.000 0.000 0.272 43 L C 0.697 177.617 176.870 0.083 0.000 1.311 43 L CA 0.031 55.006 54.840 0.225 0.000 0.943 43 L CB 0.289 42.412 42.059 0.108 0.000 1.348 43 L HN 0.144 nan 8.230 nan 0.000 0.562 44 R N 1.682 122.214 120.500 0.054 0.000 2.522 44 R HA 0.391 4.731 4.340 0.000 0.000 0.290 44 R C -2.122 174.018 176.300 -0.267 0.000 1.216 44 R CA -1.516 54.531 56.100 -0.089 0.000 1.250 44 R CB 0.400 30.649 30.300 -0.084 0.000 1.143 44 R HN -0.001 nan 8.270 nan 0.000 0.553 45 P HA -0.228 nan 4.420 nan 0.000 0.262 45 P C -0.983 175.965 177.300 -0.587 0.000 1.126 45 P CA 0.974 63.770 63.100 -0.506 0.000 0.755 45 P CB 0.350 31.864 31.700 -0.310 0.000 0.716 46 K N 3.032 122.906 120.400 -0.877 0.000 1.966 46 K HA 0.872 5.192 4.320 0.000 0.000 0.252 46 K C -0.058 176.339 176.600 -0.339 0.000 1.033 46 K CA -0.598 55.374 56.287 -0.525 0.000 1.000 46 K CB 0.388 32.670 32.500 -0.362 0.000 1.778 46 K HN 0.249 nan 8.250 nan 0.000 0.750 47 A N -0.703 122.127 122.820 0.016 0.000 3.907 47 A HA 0.664 4.984 4.320 0.000 0.000 0.166 47 A C -0.089 177.719 177.584 0.372 0.000 0.948 47 A CA -0.613 51.573 52.037 0.248 0.000 1.077 47 A CB 0.107 19.189 19.000 0.138 0.000 1.553 47 A HN 0.528 nan 8.150 nan 0.000 0.740 48 M N -2.083 117.649 119.600 0.220 0.000 2.318 48 M HA 0.755 5.235 4.480 0.000 0.000 0.217 48 M C 0.006 176.361 176.300 0.092 0.000 0.779 48 M CA -0.493 54.899 55.300 0.152 0.000 1.850 48 M CB 0.427 33.091 32.600 0.107 0.000 1.135 48 M HN 1.197 nan 8.290 nan 0.000 0.903 49 V N -0.838 119.103 119.914 0.046 0.000 2.753 49 V HA 0.038 4.158 4.120 0.000 0.000 0.292 49 V C -0.974 175.116 176.094 -0.007 0.000 1.935 49 V CA -0.209 62.106 62.300 0.025 0.000 0.868 49 V CB 0.983 32.825 31.823 0.032 0.000 1.305 49 V HN 0.814 nan 8.190 nan 0.000 0.358 50 S N 1.376 117.068 115.700 -0.013 0.000 3.227 50 S HA 0.173 4.643 4.470 0.000 0.000 0.249 50 S C 0.578 175.153 174.600 -0.041 0.000 1.322 50 S CA 0.415 58.595 58.200 -0.033 0.000 1.253 50 S CB 0.015 63.200 63.200 -0.027 0.000 1.076 50 S HN 0.665 nan 8.310 nan 0.000 0.471 51 K N 2.021 122.394 120.400 -0.045 0.000 2.308 51 K HA 0.277 4.597 4.320 0.000 0.000 0.197 51 K C 2.114 178.644 176.600 -0.116 0.000 1.049 51 K CA 0.680 56.928 56.287 -0.063 0.000 0.991 51 K CB -0.822 31.652 32.500 -0.044 0.000 0.836 51 K HN 0.440 nan 8.250 nan 0.000 0.500 52 G N 1.099 109.823 108.800 -0.127 0.000 2.657 52 G HA2 -0.369 3.591 3.960 0.000 0.000 0.224 52 G HA3 -0.369 3.591 3.960 0.000 0.000 0.224 52 G C 0.834 175.588 174.900 -0.244 0.000 1.086 52 G CA 1.545 46.511 45.100 -0.223 0.000 0.730 52 G HN 0.336 nan 8.290 nan 0.000 0.602 53 D N 0.519 120.825 120.400 -0.157 0.000 2.469 53 D HA -0.188 4.452 4.640 0.000 0.000 0.216 53 D C 2.579 178.780 176.300 -0.166 0.000 1.104 53 D CA 1.510 55.429 54.000 -0.135 0.000 0.950 53 D CB -0.620 40.126 40.800 -0.090 0.000 1.283 53 D HN 0.294 nan 8.370 nan 0.000 0.502 54 L N -0.061 121.079 121.223 -0.139 0.000 2.043 54 L HA -0.089 4.251 4.340 0.000 0.000 0.212 54 L C 2.470 179.211 176.870 -0.216 0.000 1.075 54 L CA 1.457 56.215 54.840 -0.138 0.000 0.752 54 L CB -0.970 41.030 42.059 -0.097 0.000 0.891 54 L HN 0.168 nan 8.230 nan 0.000 0.432 55 G N -0.444 108.179 108.800 -0.294 0.000 2.657 55 G HA2 -0.149 3.811 3.960 0.000 0.000 0.210 55 G HA3 -0.149 3.811 3.960 0.000 0.000 0.210 55 G C 1.337 175.854 174.900 -0.638 0.000 1.145 55 G CA 0.916 45.715 45.100 -0.501 0.000 0.776 55 G HN 0.342 nan 8.290 nan 0.000 0.540 56 L N -1.022 119.932 121.223 -0.448 0.000 2.641 56 L HA 0.371 4.711 4.340 0.000 0.000 0.207 56 L C 2.270 179.041 176.870 -0.164 0.000 1.049 56 L CA 0.466 55.063 54.840 -0.405 0.000 0.866 56 L CB 0.228 42.061 42.059 -0.376 0.000 1.264 56 L HN -0.047 nan 8.230 nan 0.000 0.483 57 V N 1.550 121.381 119.914 -0.139 0.000 3.461 57 V HA -0.015 4.105 4.120 0.000 0.000 0.267 57 V C 1.836 177.901 176.094 -0.049 0.000 1.186 57 V CA 1.275 63.531 62.300 -0.073 0.000 1.154 57 V CB -0.528 31.255 31.823 -0.068 0.000 0.802 57 V HN 0.453 nan 8.190 nan 0.000 0.474 58 I N -0.293 120.238 120.570 -0.066 0.000 3.428 58 I HA 0.425 4.595 4.170 0.000 0.000 0.286 58 I C 1.064 177.195 176.117 0.023 0.000 1.287 58 I CA 0.866 62.150 61.300 -0.027 0.000 1.396 58 I CB -0.406 37.571 38.000 -0.037 0.000 1.062 58 I HN 0.379 nan 8.210 nan 0.000 0.471 59 A N 0.397 123.245 122.820 0.046 0.000 3.464 59 A HA 0.291 4.611 4.320 0.000 0.000 0.243 59 A C 0.722 178.420 177.584 0.189 0.000 1.100 59 A CA -0.427 51.699 52.037 0.148 0.000 0.957 59 A CB -0.803 18.371 19.000 0.290 0.000 1.340 59 A HN 0.422 nan 8.150 nan 0.000 0.645 60 C N 0.956 120.312 119.300 0.094 0.000 3.309 60 C HA 0.024 4.484 4.460 0.000 0.000 0.293 60 C C 1.267 176.328 174.990 0.117 0.000 1.208 60 C CA 0.941 60.019 59.018 0.099 0.000 1.812 60 C CB -0.921 26.844 27.740 0.041 0.000 2.000 60 C HN 0.683 nan 8.230 nan 0.000 0.421 61 L N 2.287 123.519 121.223 0.016 0.000 2.972 61 L HA -0.015 4.325 4.340 0.000 0.000 0.312 61 L C -1.797 175.042 176.870 -0.051 0.000 1.169 61 L CA 0.186 55.003 54.840 -0.038 0.000 0.873 61 L CB -1.498 40.498 42.059 -0.106 0.000 1.237 61 L HN 0.403 nan 8.230 nan 0.000 0.510 62 P HA -0.000 nan 4.420 nan 0.000 0.267 62 P C -0.306 177.018 177.300 0.041 0.000 1.195 62 P CA 0.427 63.604 63.100 0.128 0.000 0.773 62 P CB 0.464 32.213 31.700 0.083 0.000 0.837 63 Y N 1.017 121.302 120.300 -0.024 0.000 3.045 63 Y HA 0.717 5.267 4.550 0.000 0.000 0.391 63 Y C 0.982 176.865 175.900 -0.027 0.000 1.234 63 Y CA -0.065 58.015 58.100 -0.032 0.000 1.281 63 Y CB -0.076 38.342 38.460 -0.070 0.000 1.401 63 Y HN 0.430 nan 8.280 nan 0.000 0.837 64 A N 0.000 122.937 122.820 0.195 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.089 52.037 0.086 0.000 0.836 64 A CB 0.000 19.031 19.000 0.052 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486