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 1y9b_1_B DATA FIRST_RESID 6 DATA SEQUENCE PRITARVDVD TQDLLAKAAA LAGXSSINSF VLNAAIEKAK QVIEREQALK DATA SEQUENCE LSQADAVLLX EALDNPAVVN AKLKLASE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 177.300 177.300 -0.001 0.000 0.000 6 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 6 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 7 R N 2.109 122.609 120.500 0.000 0.000 2.502 7 R HA 0.628 4.968 4.340 0.001 0.000 0.300 7 R C -0.210 176.090 176.300 0.001 0.000 0.984 7 R CA -0.610 55.491 56.100 0.001 0.000 0.882 7 R CB 0.767 31.068 30.300 0.002 0.000 1.180 7 R HN 0.274 nan 8.270 nan 0.000 0.444 8 I N 0.305 120.876 120.570 0.001 0.000 2.428 8 I HA 0.625 4.795 4.170 0.001 0.000 0.289 8 I C -0.350 175.771 176.117 0.006 0.000 1.019 8 I CA -0.151 61.151 61.300 0.003 0.000 1.351 8 I CB 1.986 39.986 38.000 0.000 0.000 1.412 8 I HN 0.505 nan 8.210 nan 0.000 0.513 9 T N 4.207 118.765 114.554 0.008 0.000 3.041 9 T HA 0.781 5.132 4.350 0.001 0.000 0.321 9 T C -1.336 173.371 174.700 0.011 0.000 1.184 9 T CA -0.249 61.856 62.100 0.010 0.000 1.050 9 T CB 1.259 70.131 68.868 0.008 0.000 1.159 9 T HN 1.161 nan 8.240 nan 0.000 0.469 10 A N 4.204 127.033 122.820 0.014 0.000 2.547 10 A HA 0.783 5.103 4.320 0.001 0.000 0.297 10 A C -0.590 177.003 177.584 0.015 0.000 1.056 10 A CA -0.868 51.178 52.037 0.015 0.000 0.688 10 A CB 1.458 20.469 19.000 0.019 0.000 1.282 10 A HN 0.865 nan 8.150 nan 0.000 0.400 11 R N 0.282 120.789 120.500 0.012 0.000 2.491 11 R HA 0.416 4.756 4.340 0.001 0.000 0.283 11 R C -0.039 176.269 176.300 0.013 0.000 1.072 11 R CA 0.086 56.193 56.100 0.011 0.000 1.048 11 R CB 0.784 31.089 30.300 0.008 0.000 0.983 11 R HN 0.757 nan 8.270 nan 0.000 0.450 12 V N -0.250 119.671 119.914 0.012 0.000 2.628 12 V HA 0.455 4.575 4.120 0.001 0.000 0.306 12 V C -0.367 175.731 176.094 0.006 0.000 1.045 12 V CA -1.180 61.127 62.300 0.011 0.000 0.905 12 V CB 1.875 33.706 31.823 0.012 0.000 0.997 12 V HN 0.794 nan 8.190 nan 0.000 0.436 13 D N 2.749 123.152 120.400 0.005 0.000 2.529 13 D HA 0.358 4.998 4.640 0.001 0.000 0.273 13 D C 1.177 177.476 176.300 -0.001 0.000 1.197 13 D CA -0.488 53.513 54.000 0.002 0.000 1.070 13 D CB 1.303 42.104 40.800 0.002 0.000 1.134 13 D HN 0.232 nan 8.370 nan 0.000 0.590 14 V N 0.351 120.263 119.914 -0.003 0.000 2.287 14 V HA -0.241 3.879 4.120 0.001 0.000 0.248 14 V C 1.744 177.833 176.094 -0.009 0.000 1.053 14 V CA 2.303 64.600 62.300 -0.006 0.000 1.027 14 V CB -0.634 31.185 31.823 -0.006 0.000 0.646 14 V HN 0.539 nan 8.190 nan 0.000 0.447 15 D N -0.353 120.043 120.400 -0.007 0.000 2.144 15 D HA -0.116 4.524 4.640 0.001 0.000 0.199 15 D C 2.271 178.564 176.300 -0.012 0.000 0.984 15 D CA 1.806 55.800 54.000 -0.009 0.000 0.834 15 D CB -0.269 40.528 40.800 -0.006 0.000 0.955 15 D HN 0.436 nan 8.370 nan 0.000 0.465 16 T N 0.501 115.051 114.554 -0.007 0.000 2.851 16 T HA -0.128 4.223 4.350 0.001 0.000 0.262 16 T C 1.883 176.574 174.700 -0.015 0.000 1.043 16 T CA 0.768 62.865 62.100 -0.005 0.000 1.140 16 T CB -0.105 68.768 68.868 0.007 0.000 0.872 16 T HN 0.169 nan 8.240 nan 0.000 0.446 17 Q N 0.751 120.543 119.800 -0.013 0.000 2.077 17 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 17 Q C 1.726 177.702 176.000 -0.041 0.000 0.989 17 Q CA 1.789 57.579 55.803 -0.021 0.000 0.853 17 Q CB -0.151 28.579 28.738 -0.014 0.000 0.907 17 Q HN 0.388 nan 8.270 nan 0.000 0.418 18 D N 0.275 120.653 120.400 -0.036 0.000 2.123 18 D HA -0.169 4.471 4.640 0.001 0.000 0.196 18 D C 1.852 178.113 176.300 -0.065 0.000 0.992 18 D CA 0.780 54.754 54.000 -0.044 0.000 0.833 18 D CB -0.231 40.550 40.800 -0.032 0.000 0.954 18 D HN 0.209 nan 8.370 nan 0.000 0.455 19 L N 0.464 121.650 121.223 -0.061 0.000 2.027 19 L HA -0.077 4.263 4.340 0.001 0.000 0.206 19 L C 2.161 178.941 176.870 -0.151 0.000 1.074 19 L CA 1.416 56.208 54.840 -0.080 0.000 0.745 19 L CB -0.509 41.523 42.059 -0.046 0.000 0.898 19 L HN 0.022 nan 8.230 nan 0.000 0.433 20 L N -1.004 120.130 121.223 -0.148 0.000 2.156 20 L HA -0.072 4.268 4.340 0.001 0.000 0.208 20 L C 2.573 179.239 176.870 -0.340 0.000 1.095 20 L CA 0.871 55.550 54.840 -0.268 0.000 0.770 20 L CB -0.872 41.126 42.059 -0.102 0.000 0.914 20 L HN 0.327 nan 8.230 nan 0.000 0.439 21 A N 0.250 122.956 122.820 -0.190 0.000 1.929 21 A HA -0.204 4.116 4.320 0.001 0.000 0.216 21 A C 2.407 179.892 177.584 -0.165 0.000 1.176 21 A CA 1.620 53.567 52.037 -0.149 0.000 0.628 21 A CB -0.304 18.645 19.000 -0.084 0.000 0.816 21 A HN 0.303 nan 8.150 nan 0.000 0.444 22 K N -0.215 120.088 120.400 -0.161 0.000 2.025 22 K HA -0.028 4.293 4.320 0.001 0.000 0.207 22 K C 2.141 178.630 176.600 -0.184 0.000 1.049 22 K CA 1.159 57.365 56.287 -0.135 0.000 0.933 22 K CB -0.324 32.116 32.500 -0.100 0.000 0.714 22 K HN 0.324 nan 8.250 nan 0.000 0.438 23 A N 1.078 123.714 122.820 -0.306 0.000 1.902 23 A HA -0.091 4.229 4.320 0.001 0.000 0.217 23 A C 2.325 179.616 177.584 -0.489 0.000 1.181 23 A CA 1.833 53.613 52.037 -0.429 0.000 0.623 23 A CB -0.814 17.776 19.000 -0.684 0.000 0.818 23 A HN 0.487 nan 8.150 nan 0.000 0.443 24 A N -0.152 122.317 122.820 -0.584 0.000 1.933 24 A HA 0.170 4.491 4.320 0.001 0.000 0.218 24 A C 2.489 180.031 177.584 -0.070 0.000 1.175 24 A CA 2.035 53.932 52.037 -0.233 0.000 0.628 24 A CB -0.972 17.947 19.000 -0.135 0.000 0.814 24 A HN 1.010 nan 8.150 nan 0.000 0.444 25 A N -0.013 122.750 122.820 -0.094 0.000 1.858 25 A HA -0.084 4.236 4.320 0.001 0.000 0.216 25 A C 2.170 179.741 177.584 -0.023 0.000 1.190 25 A CA 1.574 53.584 52.037 -0.045 0.000 0.617 25 A CB -0.738 18.232 19.000 -0.051 0.000 0.827 25 A HN 0.470 nan 8.150 nan 0.000 0.443 26 L N -0.802 120.399 121.223 -0.036 0.000 2.042 26 L HA -0.189 4.151 4.340 0.001 0.000 0.210 26 L C 2.765 179.650 176.870 0.026 0.000 1.076 26 L CA 1.097 55.932 54.840 -0.008 0.000 0.749 26 L CB -0.441 41.609 42.059 -0.015 0.000 0.893 26 L HN 0.436 nan 8.230 nan 0.000 0.432 27 A N -0.149 122.704 122.820 0.055 0.000 2.252 27 A HA 0.354 4.674 4.320 0.001 0.000 0.207 27 A C 1.289 178.927 177.584 0.090 0.000 1.194 27 A CA 0.648 52.755 52.037 0.116 0.000 0.809 27 A CB -0.888 18.273 19.000 0.269 0.000 0.814 27 A HN 0.495 nan 8.150 nan 0.000 0.482 31 S N 0.545 116.273 115.700 0.047 0.000 2.570 31 S HA 0.761 5.232 4.470 0.001 0.000 0.286 31 S C 0.771 175.418 174.600 0.080 0.000 1.099 31 S CA -0.902 57.327 58.200 0.048 0.000 0.913 31 S CB 1.008 64.233 63.200 0.042 0.000 1.085 31 S HN 0.131 nan 8.310 nan 0.000 0.480 32 I N 1.406 122.013 120.570 0.062 0.000 2.163 32 I HA -0.240 3.931 4.170 0.001 0.000 0.243 32 I C 2.162 178.365 176.117 0.143 0.000 1.085 32 I CA 1.252 62.608 61.300 0.094 0.000 1.347 32 I CB -0.520 37.506 38.000 0.044 0.000 1.044 32 I HN 0.660 nan 8.210 nan 0.000 0.408 33 N N 0.468 119.221 118.700 0.088 0.000 2.061 33 N HA -0.181 4.560 4.740 0.001 0.000 0.193 33 N C 2.034 177.584 175.510 0.067 0.000 1.030 33 N CA 1.586 54.677 53.050 0.068 0.000 0.856 33 N CB -0.453 38.059 38.487 0.041 0.000 1.023 33 N HN 0.202 nan 8.380 nan 0.000 0.424 34 S N 0.256 116.000 115.700 0.074 0.000 2.348 34 S HA -0.080 4.391 4.470 0.001 0.000 0.221 34 S C 1.704 176.343 174.600 0.065 0.000 1.033 34 S CA 0.651 58.887 58.200 0.059 0.000 1.010 34 S CB -0.424 62.814 63.200 0.063 0.000 0.891 34 S HN 0.380 nan 8.310 nan 0.000 0.442 35 F N 2.321 122.271 119.950 -0.000 0.000 2.091 35 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 35 F C 2.094 177.894 175.800 -0.000 0.000 1.103 35 F CA 1.495 59.495 58.000 -0.000 0.000 1.228 35 F CB -0.617 38.383 39.000 -0.000 0.000 0.984 35 F HN -0.012 nan 8.300 nan 0.000 0.477 36 V N 0.411 120.372 119.914 0.078 0.000 2.261 36 V HA -0.289 3.832 4.120 0.001 0.000 0.246 36 V C 2.345 178.381 176.094 -0.097 0.000 1.047 36 V CA 1.840 64.144 62.300 0.008 0.000 1.015 36 V CB -0.946 30.940 31.823 0.105 0.000 0.642 36 V HN 0.476 nan 8.190 nan 0.000 0.446 37 L N 1.025 122.212 121.223 -0.059 0.000 1.989 37 L HA -0.226 4.114 4.340 0.001 0.000 0.211 37 L C 2.329 179.135 176.870 -0.106 0.000 1.071 37 L CA 2.416 57.218 54.840 -0.062 0.000 0.749 37 L CB -1.104 40.935 42.059 -0.034 0.000 0.890 37 L HN 0.434 nan 8.230 nan 0.000 0.431 38 N N -0.107 118.505 118.700 -0.148 0.000 2.069 38 N HA -0.221 4.520 4.740 0.001 0.000 0.191 38 N C 1.799 177.166 175.510 -0.238 0.000 1.031 38 N CA 1.665 54.610 53.050 -0.175 0.000 0.852 38 N CB -0.094 38.287 38.487 -0.176 0.000 1.018 38 N HN 0.520 nan 8.380 nan 0.000 0.423 39 A N 0.797 123.376 122.820 -0.402 0.000 1.948 39 A HA -0.055 4.265 4.320 0.001 0.000 0.220 39 A C 2.412 179.886 177.584 -0.183 0.000 1.177 39 A CA 2.128 53.942 52.037 -0.373 0.000 0.636 39 A CB -0.885 17.783 19.000 -0.552 0.000 0.815 39 A HN 0.522 nan 8.150 nan 0.000 0.449 40 A N -0.389 122.347 122.820 -0.140 0.000 1.897 40 A HA 0.043 4.364 4.320 0.001 0.000 0.215 40 A C 2.105 179.650 177.584 -0.064 0.000 1.181 40 A CA 1.318 53.308 52.037 -0.078 0.000 0.620 40 A CB -0.494 18.473 19.000 -0.056 0.000 0.821 40 A HN 0.477 nan 8.150 nan 0.000 0.443 41 I N -0.609 119.919 120.570 -0.071 0.000 2.252 41 I HA -0.224 3.946 4.170 0.001 0.000 0.245 41 I C 2.568 178.653 176.117 -0.053 0.000 1.102 41 I CA 1.622 62.889 61.300 -0.054 0.000 1.385 41 I CB -0.255 37.713 38.000 -0.052 0.000 1.064 41 I HN 0.499 nan 8.210 nan 0.000 0.414 42 E N 1.287 121.446 120.200 -0.069 0.000 2.051 42 E HA -0.310 4.040 4.350 0.001 0.000 0.192 42 E C 2.133 178.705 176.600 -0.046 0.000 0.991 42 E CA 1.463 57.828 56.400 -0.059 0.000 0.799 42 E CB 0.095 29.748 29.700 -0.077 0.000 0.748 42 E HN 0.133 nan 8.360 nan 0.000 0.449 43 K N 0.766 121.136 120.400 -0.050 0.000 2.057 43 K HA -0.096 4.224 4.320 0.001 0.000 0.207 43 K C 1.781 178.366 176.600 -0.026 0.000 1.049 43 K CA 1.481 57.748 56.287 -0.034 0.000 0.931 43 K CB -0.542 31.938 32.500 -0.034 0.000 0.714 43 K HN 0.184 nan 8.250 nan 0.000 0.440 44 A N 1.049 123.852 122.820 -0.028 0.000 1.865 44 A HA -0.238 4.082 4.320 0.001 0.000 0.217 44 A C 1.996 179.569 177.584 -0.019 0.000 1.191 44 A CA 2.161 54.185 52.037 -0.022 0.000 0.623 44 A CB -0.571 18.416 19.000 -0.022 0.000 0.826 44 A HN 0.404 nan 8.150 nan 0.000 0.444 45 K N -0.909 119.478 120.400 -0.022 0.000 2.103 45 K HA -0.221 4.100 4.320 0.001 0.000 0.207 45 K C 2.360 178.951 176.600 -0.015 0.000 1.048 45 K CA 1.825 58.101 56.287 -0.018 0.000 0.930 45 K CB -0.182 32.306 32.500 -0.021 0.000 0.716 45 K HN 0.609 nan 8.250 nan 0.000 0.444 46 Q N 0.201 119.991 119.800 -0.017 0.000 2.119 46 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 46 Q C 2.077 178.071 176.000 -0.010 0.000 0.972 46 Q CA 1.019 56.815 55.803 -0.013 0.000 0.847 46 Q CB 0.205 28.935 28.738 -0.014 0.000 0.903 46 Q HN 0.080 nan 8.270 nan 0.000 0.433 47 V N 0.510 120.417 119.914 -0.011 0.000 2.307 47 V HA -0.262 3.859 4.120 0.001 0.000 0.245 47 V C 2.035 178.125 176.094 -0.007 0.000 1.045 47 V CA 1.566 63.862 62.300 -0.008 0.000 1.024 47 V CB -0.375 31.443 31.823 -0.008 0.000 0.651 47 V HN 0.375 nan 8.190 nan 0.000 0.449 48 I N 0.151 120.716 120.570 -0.008 0.000 2.179 48 I HA -0.244 3.926 4.170 0.001 0.000 0.242 48 I C 2.631 178.744 176.117 -0.007 0.000 1.088 48 I CA 1.910 63.206 61.300 -0.007 0.000 1.357 48 I CB -0.323 37.672 38.000 -0.009 0.000 1.051 48 I HN 0.376 nan 8.210 nan 0.000 0.409 49 E N 1.399 121.594 120.200 -0.007 0.000 2.077 49 E HA -0.291 4.059 4.350 0.001 0.000 0.193 49 E C 2.153 178.750 176.600 -0.005 0.000 0.989 49 E CA 1.480 57.876 56.400 -0.006 0.000 0.800 49 E CB -0.154 29.542 29.700 -0.007 0.000 0.746 49 E HN 0.174 nan 8.360 nan 0.000 0.452 50 R N 0.876 121.373 120.500 -0.005 0.000 2.091 50 R HA -0.128 4.213 4.340 0.001 0.000 0.238 50 R C 2.317 178.615 176.300 -0.003 0.000 1.136 50 R CA 2.029 58.127 56.100 -0.004 0.000 0.959 50 R CB -0.486 29.812 30.300 -0.004 0.000 0.856 50 R HN 0.330 nan 8.270 nan 0.000 0.437 51 E N 0.157 120.354 120.200 -0.004 0.000 2.051 51 E HA -0.236 4.114 4.350 0.001 0.000 0.192 51 E C 1.904 178.502 176.600 -0.003 0.000 0.991 51 E CA 1.601 57.999 56.400 -0.003 0.000 0.799 51 E CB 0.016 29.714 29.700 -0.003 0.000 0.748 51 E HN 0.561 nan 8.360 nan 0.000 0.449 52 Q N -0.133 119.665 119.800 -0.003 0.000 2.096 52 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 52 Q C 2.123 178.122 176.000 -0.003 0.000 0.982 52 Q CA 1.555 57.357 55.803 -0.003 0.000 0.850 52 Q CB -0.180 28.556 28.738 -0.003 0.000 0.901 52 Q HN 0.250 nan 8.270 nan 0.000 0.422 53 A N 0.667 123.486 122.820 -0.003 0.000 1.930 53 A HA -0.103 4.218 4.320 0.001 0.000 0.217 53 A C 2.045 179.628 177.584 -0.002 0.000 1.175 53 A CA 0.840 52.875 52.037 -0.002 0.000 0.627 53 A CB -0.512 18.487 19.000 -0.002 0.000 0.815 53 A HN 0.280 nan 8.150 nan 0.000 0.443 54 L N -1.104 120.118 121.223 -0.002 0.000 2.083 54 L HA -0.188 4.152 4.340 0.001 0.000 0.209 54 L C 2.549 179.418 176.870 -0.001 0.000 1.083 54 L CA 1.525 56.364 54.840 -0.001 0.000 0.752 54 L CB -0.275 41.783 42.059 -0.001 0.000 0.899 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 K N 0.135 120.534 120.400 -0.002 0.000 2.002 55 K HA -0.143 4.178 4.320 0.001 0.000 0.209 55 K C 1.938 178.538 176.600 -0.001 0.000 1.048 55 K CA 1.390 57.676 56.287 -0.001 0.000 0.930 55 K CB -0.302 32.197 32.500 -0.002 0.000 0.714 55 K HN 0.150 nan 8.250 nan 0.000 0.438 56 L N 0.757 121.979 121.223 -0.001 0.000 2.191 56 L HA -0.150 4.190 4.340 0.001 0.000 0.212 56 L C 2.122 178.991 176.870 -0.001 0.000 1.103 56 L CA 1.283 56.123 54.840 -0.001 0.000 0.769 56 L CB -0.574 41.484 42.059 -0.002 0.000 0.908 56 L HN 0.262 nan 8.230 nan 0.000 0.438 57 S N -1.128 114.571 115.700 -0.001 0.000 2.515 57 S HA -0.140 4.330 4.470 0.001 0.000 0.231 57 S C 1.609 176.208 174.600 -0.001 0.000 0.987 57 S CA 0.429 58.629 58.200 -0.001 0.000 0.936 57 S CB -0.135 63.064 63.200 -0.001 0.000 0.766 57 S HN 0.525 nan 8.310 nan 0.000 0.528 58 Q N 0.241 120.041 119.800 -0.001 0.000 2.319 58 Q HA 0.447 4.788 4.340 0.001 0.000 0.202 58 Q C 2.099 178.099 176.000 -0.001 0.000 0.896 58 Q CA 0.352 56.154 55.803 -0.001 0.000 0.942 58 Q CB -0.039 28.698 28.738 -0.001 0.000 1.083 58 Q HN 0.699 nan 8.270 nan 0.000 0.510 59 A N 2.204 125.024 122.820 -0.001 0.000 1.908 59 A HA -0.276 4.044 4.320 0.001 0.000 0.218 59 A C 1.692 179.276 177.584 -0.001 0.000 1.181 59 A CA 1.986 54.023 52.037 -0.001 0.000 0.627 59 A CB -0.495 18.504 19.000 -0.001 0.000 0.818 59 A HN 0.535 nan 8.150 nan 0.000 0.445 60 D N 0.651 121.051 120.400 -0.001 0.000 2.104 60 D HA -0.102 4.538 4.640 0.001 0.000 0.194 60 D C 1.785 178.085 176.300 -0.000 0.000 0.994 60 D CA 1.818 55.817 54.000 -0.000 0.000 0.830 60 D CB -0.878 39.922 40.800 -0.000 0.000 0.959 60 D HN 0.411 nan 8.370 nan 0.000 0.452 61 A N 0.600 123.420 122.820 -0.000 0.000 1.930 61 A HA -0.030 4.290 4.320 0.001 0.000 0.217 61 A C 2.564 180.147 177.584 -0.000 0.000 1.175 61 A CA 1.533 53.570 52.037 -0.000 0.000 0.627 61 A CB -0.816 18.184 19.000 -0.000 0.000 0.815 61 A HN 0.194 nan 8.150 nan 0.000 0.443 62 V N -0.234 119.680 119.914 -0.000 0.000 2.287 62 V HA -0.252 3.868 4.120 0.001 0.000 0.248 62 V C 2.485 178.579 176.094 -0.000 0.000 1.053 62 V CA 2.021 64.321 62.300 -0.000 0.000 1.027 62 V CB -0.840 30.983 31.823 -0.001 0.000 0.646 62 V HN 0.574 nan 8.190 nan 0.000 0.447 63 L N -0.645 120.578 121.223 -0.000 0.000 2.046 63 L HA 0.030 4.370 4.340 0.001 0.000 0.208 63 L C 1.318 178.188 176.870 -0.000 0.000 1.077 63 L CA 1.328 56.167 54.840 -0.000 0.000 0.747 63 L CB -0.508 41.551 42.059 -0.000 0.000 0.896 63 L HN 0.321 nan 8.230 nan 0.000 0.432 67 A N 1.562 124.382 122.820 -0.000 0.000 1.902 67 A HA -0.101 4.220 4.320 0.001 0.000 0.217 67 A C 2.093 179.677 177.584 -0.000 0.000 1.181 67 A CA 1.304 53.341 52.037 -0.000 0.000 0.623 67 A CB -0.701 18.299 19.000 -0.000 0.000 0.818 67 A HN 0.182 nan 8.150 nan 0.000 0.443 68 L N -0.475 120.748 121.223 -0.000 0.000 2.081 68 L HA -0.240 4.101 4.340 0.001 0.000 0.212 68 L C 2.064 178.934 176.870 -0.000 0.000 1.080 68 L CA 1.617 56.457 54.840 -0.000 0.000 0.754 68 L CB -0.649 41.409 42.059 -0.000 0.000 0.893 68 L HN 0.339 nan 8.230 nan 0.000 0.433 69 D N -0.287 120.112 120.400 -0.000 0.000 2.120 69 D HA -0.046 4.594 4.640 0.001 0.000 0.202 69 D C 0.741 177.041 176.300 -0.000 0.000 0.972 69 D CA 1.072 55.072 54.000 -0.000 0.000 0.837 69 D CB 0.032 40.832 40.800 -0.000 0.000 0.989 69 D HN 0.295 nan 8.370 nan 0.000 0.469 70 N N 0.524 119.224 118.700 -0.000 0.000 2.765 70 N HA 0.138 4.878 4.740 0.001 0.000 0.277 70 N C -2.167 173.343 175.510 -0.000 0.000 1.750 70 N CA -0.887 52.163 53.050 -0.000 0.000 0.827 70 N CB 2.291 40.778 38.487 -0.000 0.000 1.200 70 N HN -0.017 nan 8.380 nan 0.000 0.494 71 P HA -0.138 nan 4.420 nan 0.000 0.215 71 P C 1.355 178.654 177.300 -0.000 0.000 1.153 71 P CA 1.243 64.343 63.100 -0.000 0.000 0.853 71 P CB 0.431 32.131 31.700 -0.000 0.000 0.788 72 A N -0.586 122.234 122.820 -0.000 0.000 1.930 72 A HA -0.106 4.214 4.320 0.001 0.000 0.217 72 A C 2.391 179.975 177.584 -0.000 0.000 1.175 72 A CA 1.693 53.730 52.037 -0.000 0.000 0.627 72 A CB -1.583 17.417 19.000 -0.000 0.000 0.815 72 A HN 0.060 nan 8.150 nan 0.000 0.443 73 V N -0.402 119.512 119.914 -0.000 0.000 2.379 73 V HA -0.186 3.934 4.120 0.001 0.000 0.245 73 V C 2.558 178.652 176.094 -0.000 0.000 1.044 73 V CA 1.811 64.111 62.300 -0.000 0.000 1.036 73 V CB -0.672 31.151 31.823 -0.000 0.000 0.664 73 V HN 0.363 nan 8.190 nan 0.000 0.453 74 V N 0.650 120.564 119.914 -0.000 0.000 2.343 74 V HA -0.238 3.882 4.120 0.001 0.000 0.247 74 V C 2.340 178.433 176.094 -0.000 0.000 1.051 74 V CA 2.052 64.352 62.300 -0.000 0.000 1.036 74 V CB -0.875 30.948 31.823 -0.000 0.000 0.654 74 V HN 0.566 nan 8.190 nan 0.000 0.451 75 N N 0.543 119.243 118.700 -0.000 0.000 2.104 75 N HA -0.152 4.588 4.740 0.001 0.000 0.190 75 N C 1.933 177.443 175.510 -0.000 0.000 1.024 75 N CA 1.716 54.766 53.050 -0.000 0.000 0.853 75 N CB -0.342 38.145 38.487 -0.000 0.000 1.008 75 N HN 0.513 nan 8.380 nan 0.000 0.424 76 A N 1.688 124.508 122.820 -0.000 0.000 1.902 76 A HA -0.136 4.185 4.320 0.001 0.000 0.217 76 A C 2.188 179.772 177.584 -0.000 0.000 1.181 76 A CA 1.282 53.319 52.037 -0.000 0.000 0.623 76 A CB -0.339 18.661 19.000 -0.000 0.000 0.818 76 A HN 0.230 nan 8.150 nan 0.000 0.443 77 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