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 1f23_1_E DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARILSGGR GGWMEWDREI DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQEL 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.002 0.000 0.000 1 S CB 0.000 63.201 63.200 0.002 0.000 0.000 2 G N 0.526 109.328 108.800 0.002 0.000 2.422 2 G HA2 0.021 3.981 3.960 0.000 0.000 0.218 2 G HA3 0.021 3.981 3.960 0.000 0.000 0.218 2 G C 1.196 176.098 174.900 0.003 0.000 1.146 2 G CA 0.980 46.082 45.100 0.002 0.000 0.769 2 G HN 0.676 nan 8.290 nan 0.000 0.547 3 I N 0.293 120.864 120.570 0.003 0.000 2.142 3 I HA -0.156 4.015 4.170 0.000 0.000 0.240 3 I C 2.760 178.878 176.117 0.003 0.000 1.078 3 I CA 0.631 61.933 61.300 0.003 0.000 1.343 3 I CB -0.285 37.717 38.000 0.003 0.000 1.046 3 I HN 0.020 nan 8.210 nan 0.000 0.405 4 V N 0.161 120.077 119.914 0.003 0.000 2.427 4 V HA -0.249 3.871 4.120 0.000 0.000 0.248 4 V C 2.474 178.570 176.094 0.004 0.000 1.051 4 V CA 1.520 63.822 62.300 0.003 0.000 1.048 4 V CB -0.613 31.212 31.823 0.003 0.000 0.666 4 V HN 0.445 nan 8.190 nan 0.000 0.456 5 Q N -0.207 119.595 119.800 0.003 0.000 2.124 5 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 5 Q C 2.271 178.273 176.000 0.004 0.000 0.977 5 Q CA 1.842 57.647 55.803 0.003 0.000 0.850 5 Q CB -0.231 28.509 28.738 0.003 0.000 0.901 5 Q HN 0.721 nan 8.270 nan 0.000 0.429 6 Q N 0.417 120.219 119.800 0.004 0.000 2.119 6 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 6 Q C 1.836 177.840 176.000 0.006 0.000 0.972 6 Q CA 1.566 57.372 55.803 0.005 0.000 0.847 6 Q CB -0.001 28.740 28.738 0.004 0.000 0.903 6 Q HN 0.390 nan 8.270 nan 0.000 0.433 7 Q N -0.211 119.593 119.800 0.005 0.000 2.084 7 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 7 Q C 1.956 177.961 176.000 0.007 0.000 0.978 7 Q CA 1.253 57.060 55.803 0.006 0.000 0.844 7 Q CB -0.333 28.409 28.738 0.006 0.000 0.898 7 Q HN 0.513 nan 8.270 nan 0.000 0.426 8 N N 1.148 119.852 118.700 0.007 0.000 2.120 8 N HA -0.178 4.562 4.740 0.000 0.000 0.188 8 N C 1.214 176.729 175.510 0.009 0.000 1.024 8 N CA 1.299 54.354 53.050 0.007 0.000 0.852 8 N CB -0.082 38.409 38.487 0.006 0.000 1.003 8 N HN 0.331 nan 8.380 nan 0.000 0.424 9 N N 0.023 118.728 118.700 0.008 0.000 2.058 9 N HA -0.144 4.596 4.740 0.000 0.000 0.191 9 N C 1.724 177.241 175.510 0.011 0.000 1.037 9 N CA 0.832 53.888 53.050 0.009 0.000 0.848 9 N CB -0.079 38.412 38.487 0.008 0.000 1.021 9 N HN 0.060 nan 8.380 nan 0.000 0.422 10 L N 1.027 122.256 121.223 0.011 0.000 2.013 10 L HA -0.152 4.188 4.340 0.000 0.000 0.212 10 L C 2.199 179.078 176.870 0.014 0.000 1.073 10 L CA 1.264 56.111 54.840 0.012 0.000 0.753 10 L CB -1.103 40.962 42.059 0.010 0.000 0.890 10 L HN 0.273 nan 8.230 nan 0.000 0.432 11 L N -0.628 120.603 121.223 0.014 0.000 2.042 11 L HA -0.202 4.139 4.340 0.000 0.000 0.210 11 L C 2.673 179.555 176.870 0.020 0.000 1.076 11 L CA 1.703 56.552 54.840 0.015 0.000 0.749 11 L CB -0.545 41.522 42.059 0.013 0.000 0.893 11 L HN 0.197 nan 8.230 nan 0.000 0.432 12 R N -0.609 119.903 120.500 0.020 0.000 2.092 12 R HA -0.061 4.279 4.340 0.000 0.000 0.231 12 R C 2.206 178.527 176.300 0.034 0.000 1.119 12 R CA 1.125 57.241 56.100 0.027 0.000 0.970 12 R CB -0.602 29.711 30.300 0.021 0.000 0.864 12 R HN 0.544 nan 8.270 nan 0.000 0.440 13 A N 1.387 124.224 122.820 0.027 0.000 1.902 13 A HA -0.136 4.185 4.320 0.000 0.000 0.217 13 A C 2.133 179.738 177.584 0.036 0.000 1.181 13 A CA 1.156 53.211 52.037 0.030 0.000 0.623 13 A CB -0.437 18.576 19.000 0.022 0.000 0.818 13 A HN 0.172 nan 8.150 nan 0.000 0.443 14 I N -0.506 120.082 120.570 0.030 0.000 2.286 14 I HA -0.252 3.918 4.170 0.000 0.000 0.248 14 I C 2.461 178.597 176.117 0.033 0.000 1.115 14 I CA 1.496 62.812 61.300 0.028 0.000 1.392 14 I CB -0.376 37.636 38.000 0.021 0.000 1.065 14 I HN 0.450 nan 8.210 nan 0.000 0.418 15 E N 0.975 121.200 120.200 0.043 0.000 2.047 15 E HA -0.174 4.176 4.350 0.000 0.000 0.191 15 E C 2.388 179.073 176.600 0.143 0.000 0.987 15 E CA 1.249 57.682 56.400 0.055 0.000 0.799 15 E CB -0.214 29.532 29.700 0.078 0.000 0.752 15 E HN 0.483 nan 8.360 nan 0.000 0.449 16 A N 1.145 124.058 122.820 0.156 0.000 1.933 16 A HA -0.291 4.029 4.320 0.000 0.000 0.218 16 A C 2.142 179.812 177.584 0.143 0.000 1.175 16 A CA 1.829 53.974 52.037 0.181 0.000 0.628 16 A CB -0.522 18.530 19.000 0.087 0.000 0.814 16 A HN 0.171 nan 8.150 nan 0.000 0.444 17 Q N -0.973 118.878 119.800 0.085 0.000 2.084 17 Q HA -0.246 4.095 4.340 0.000 0.000 0.202 17 Q C 2.215 178.249 176.000 0.056 0.000 0.978 17 Q CA 2.065 57.905 55.803 0.062 0.000 0.844 17 Q CB -0.242 28.520 28.738 0.040 0.000 0.898 17 Q HN 0.637 nan 8.270 nan 0.000 0.426 18 Q N -0.636 119.181 119.800 0.028 0.000 2.124 18 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 18 Q C 1.439 177.422 176.000 -0.029 0.000 0.977 18 Q CA 2.180 57.973 55.803 -0.016 0.000 0.850 18 Q CB -0.293 28.407 28.738 -0.064 0.000 0.901 18 Q HN 0.686 nan 8.270 nan 0.000 0.429 19 H N -0.898 118.201 119.070 0.049 0.000 2.387 19 H HA -0.033 4.523 4.556 0.000 0.000 0.299 19 H C 1.749 177.104 175.328 0.045 0.000 1.090 19 H CA 1.574 57.646 56.048 0.040 0.000 1.332 19 H CB 0.065 29.836 29.762 0.015 0.000 1.386 19 H HN 0.190 nan 8.280 nan 0.000 0.516 20 L N -0.433 120.885 121.223 0.160 0.000 2.141 20 L HA -0.157 4.184 4.340 0.000 0.000 0.209 20 L C 1.791 178.725 176.870 0.107 0.000 1.094 20 L CA 0.187 55.095 54.840 0.114 0.000 0.763 20 L CB -0.133 41.978 42.059 0.087 0.000 0.908 20 L HN 0.272 nan 8.230 nan 0.000 0.437 21 L N -0.283 120.994 121.223 0.091 0.000 2.017 21 L HA -0.228 4.113 4.340 0.000 0.000 0.208 21 L C 2.586 179.522 176.870 0.110 0.000 1.073 21 L CA 1.813 56.703 54.840 0.085 0.000 0.745 21 L CB -1.084 41.005 42.059 0.050 0.000 0.894 21 L HN 0.297 nan 8.230 nan 0.000 0.432 22 Q N -1.457 118.406 119.800 0.105 0.000 2.124 22 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 22 Q C 2.106 178.221 176.000 0.191 0.000 0.977 22 Q CA 0.949 56.831 55.803 0.131 0.000 0.850 22 Q CB -0.151 28.654 28.738 0.112 0.000 0.901 22 Q HN 0.245 nan 8.270 nan 0.000 0.429 23 L N 0.009 121.332 121.223 0.168 0.000 2.083 23 L HA -0.151 4.189 4.340 0.000 0.000 0.209 23 L C 2.186 179.217 176.870 0.268 0.000 1.083 23 L CA 1.851 56.797 54.840 0.178 0.000 0.752 23 L CB -1.017 41.106 42.059 0.106 0.000 0.899 23 L HN 0.210 nan 8.230 nan 0.000 0.433 24 T N -1.349 113.335 114.554 0.216 0.000 2.821 24 T HA -0.120 4.230 4.350 0.000 0.000 0.267 24 T C 2.082 176.949 174.700 0.278 0.000 1.046 24 T CA 1.254 63.487 62.100 0.222 0.000 1.139 24 T CB -0.173 68.797 68.868 0.170 0.000 0.871 24 T HN 0.085 nan 8.240 nan 0.000 0.454 25 V N 0.159 120.245 119.914 0.288 0.000 2.261 25 V HA -0.163 3.957 4.120 0.000 0.000 0.246 25 V C 2.017 178.332 176.094 0.369 0.000 1.047 25 V CA 1.664 64.174 62.300 0.350 0.000 1.015 25 V CB -0.693 31.267 31.823 0.227 0.000 0.642 25 V HN 0.669 nan 8.190 nan 0.000 0.446 26 W N 1.344 122.737 121.300 0.155 0.000 2.318 26 W HA -0.192 4.468 4.660 0.000 0.000 0.313 26 W C 2.294 178.877 176.519 0.106 0.000 1.221 26 W CA 2.223 59.641 57.345 0.121 0.000 1.266 26 W CB -0.730 28.782 29.460 0.087 0.000 1.150 26 W HN 0.250 nan 8.180 nan 0.000 0.496 27 G N -0.603 108.429 108.800 0.387 0.000 2.421 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 27 G C 1.388 176.257 174.900 -0.052 0.000 1.171 27 G CA 1.735 46.914 45.100 0.133 0.000 0.775 27 G HN 0.314 nan 8.290 nan 0.000 0.543 28 T N 0.856 115.456 114.554 0.077 0.000 2.720 28 T HA -0.096 4.255 4.350 0.000 0.000 0.268 28 T C 2.322 176.935 174.700 -0.145 0.000 1.037 28 T CA 1.514 63.635 62.100 0.034 0.000 1.144 28 T CB -0.162 68.838 68.868 0.220 0.000 0.864 28 T HN 0.311 nan 8.240 nan 0.000 0.444 29 K N 0.630 120.980 120.400 -0.084 0.000 2.026 29 K HA -0.092 4.228 4.320 0.000 0.000 0.208 29 K C 2.713 179.089 176.600 -0.373 0.000 1.048 29 K CA 0.980 57.145 56.287 -0.202 0.000 0.929 29 K CB -0.134 32.330 32.500 -0.060 0.000 0.713 29 K HN 0.233 nan 8.250 nan 0.000 0.439 30 Q N 0.581 120.076 119.800 -0.508 0.000 2.112 30 Q HA -0.164 4.177 4.340 0.000 0.000 0.206 30 Q C 2.175 177.964 176.000 -0.351 0.000 0.987 30 Q CA 1.303 56.788 55.803 -0.531 0.000 0.858 30 Q CB -0.297 27.963 28.738 -0.797 0.000 0.905 30 Q HN 0.196 nan 8.270 nan 0.000 0.420 31 L N 0.913 121.954 121.223 -0.304 0.000 2.056 31 L HA -0.203 4.138 4.340 0.000 0.000 0.207 31 L C 2.522 179.212 176.870 -0.300 0.000 1.078 31 L CA 2.030 56.729 54.840 -0.236 0.000 0.749 31 L CB -1.297 40.663 42.059 -0.164 0.000 0.901 31 L HN 0.384 nan 8.230 nan 0.000 0.433 32 Q N -0.759 118.765 119.800 -0.461 0.000 2.226 32 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 32 Q C 2.046 177.754 176.000 -0.485 0.000 0.975 32 Q CA 1.721 57.126 55.803 -0.664 0.000 0.866 32 Q CB -0.620 27.294 28.738 -1.374 0.000 0.915 32 Q HN 0.313 nan 8.270 nan 0.000 0.440 33 A N 1.139 123.730 122.820 -0.381 0.000 1.908 33 A HA -0.160 4.160 4.320 0.000 0.000 0.218 33 A C 2.069 179.530 177.584 -0.204 0.000 1.181 33 A CA 1.555 53.429 52.037 -0.271 0.000 0.627 33 A CB -0.263 18.597 19.000 -0.234 0.000 0.818 33 A HN 0.310 nan 8.150 nan 0.000 0.445 34 R N -0.710 119.677 120.500 -0.189 0.000 2.128 34 R HA 0.275 4.615 4.340 0.000 0.000 0.211 34 R C 1.675 177.899 176.300 -0.126 0.000 1.067 34 R CA 0.872 56.891 56.100 -0.135 0.000 1.010 34 R CB -0.707 29.526 30.300 -0.111 0.000 0.922 34 R HN 0.591 nan 8.270 nan 0.000 0.457 35 I N 1.689 122.168 120.570 -0.152 0.000 3.578 35 I HA -0.018 4.152 4.170 0.000 0.000 0.295 35 I C -0.131 175.908 176.117 -0.129 0.000 1.280 35 I CA -0.169 61.057 61.300 -0.123 0.000 1.347 35 I CB -0.009 37.924 38.000 -0.112 0.000 1.051 35 I HN -0.109 nan 8.210 nan 0.000 0.460 36 L N 1.771 122.881 121.223 -0.189 0.000 3.601 36 L HA -0.238 4.102 4.340 0.000 0.000 0.543 36 L C 0.478 177.297 176.870 -0.084 0.000 1.014 36 L CA 0.870 55.604 54.840 -0.178 0.000 0.982 36 L CB -2.105 39.886 42.059 -0.113 0.000 0.949 36 L HN 0.278 nan 8.230 nan 0.000 0.673 37 S N 0.341 116.014 115.700 -0.044 0.000 2.739 37 S HA 0.876 5.346 4.470 0.000 0.000 0.306 37 S C 0.890 175.661 174.600 0.285 0.000 1.115 37 S CA 0.627 58.899 58.200 0.120 0.000 0.985 37 S CB 1.978 65.267 63.200 0.149 0.000 1.133 37 S HN 1.443 nan 8.310 nan 0.000 0.541 38 G N 1.127 110.033 108.800 0.176 0.000 2.596 38 G HA2 -0.030 3.930 3.960 0.000 0.000 0.295 38 G HA3 -0.030 3.930 3.960 0.000 0.000 0.295 38 G C 0.271 175.241 174.900 0.116 0.000 1.240 38 G CA -0.039 45.132 45.100 0.118 0.000 0.985 38 G HN 1.519 nan 8.290 nan 0.000 0.555 39 G N -1.862 107.003 108.800 0.108 0.000 2.495 39 G HA2 0.614 4.574 3.960 0.000 0.000 0.318 39 G HA3 0.614 4.574 3.960 0.000 0.000 0.318 39 G C 0.440 175.434 174.900 0.156 0.000 1.257 39 G CA 0.885 46.043 45.100 0.097 0.000 0.962 39 G HN 1.452 nan 8.290 nan 0.000 0.483 40 R N 1.366 121.943 120.500 0.129 0.000 2.119 40 R HA -0.129 4.211 4.340 0.000 0.000 0.246 40 R C 2.632 179.018 176.300 0.143 0.000 1.146 40 R CA 2.893 59.075 56.100 0.136 0.000 0.962 40 R CB -1.119 29.228 30.300 0.077 0.000 0.863 40 R HN 0.897 nan 8.270 nan 0.000 0.442 41 G N -1.308 107.549 108.800 0.095 0.000 2.422 41 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 41 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 41 G C 1.767 176.713 174.900 0.076 0.000 1.140 41 G CA 0.668 45.814 45.100 0.078 0.000 0.775 41 G HN 0.686 nan 8.290 nan 0.000 0.545 42 G N -0.147 108.680 108.800 0.045 0.000 2.422 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 42 G C 1.514 176.365 174.900 -0.082 0.000 1.146 42 G CA 0.526 45.594 45.100 -0.053 0.000 0.769 42 G HN 0.496 nan 8.290 nan 0.000 0.547 43 W N 0.193 121.523 121.300 0.050 0.000 2.658 43 W HA 0.306 4.967 4.660 0.001 0.000 0.263 43 W C 2.754 179.393 176.519 0.199 0.000 1.274 43 W CA 0.021 57.424 57.345 0.097 0.000 1.343 43 W CB 0.024 29.483 29.460 -0.001 0.000 1.106 43 W HN 0.104 nan 8.180 nan 0.000 0.615 44 M N -0.443 119.341 119.600 0.307 0.000 2.175 44 M HA -0.154 4.326 4.480 0.000 0.000 0.264 44 M C 2.007 178.414 176.300 0.179 0.000 1.063 44 M CA 1.530 56.962 55.300 0.220 0.000 1.119 44 M CB -0.384 32.300 32.600 0.140 0.000 1.377 44 M HN -0.155 nan 8.290 nan 0.000 0.415 45 E N 0.031 120.321 120.200 0.149 0.000 2.047 45 E HA -0.204 4.147 4.350 0.000 0.000 0.191 45 E C 1.632 178.317 176.600 0.140 0.000 0.987 45 E CA 1.546 58.008 56.400 0.104 0.000 0.799 45 E CB -0.391 29.349 29.700 0.067 0.000 0.752 45 E HN 0.487 nan 8.360 nan 0.000 0.449 46 W N 1.938 123.228 121.300 -0.017 0.000 2.315 46 W HA -0.241 4.419 4.660 0.000 0.000 0.323 46 W C 2.068 178.631 176.519 0.073 0.000 1.233 46 W CA 2.482 59.818 57.345 -0.014 0.000 1.267 46 W CB -0.749 28.645 29.460 -0.110 0.000 1.160 46 W HN 0.157 nan 8.180 nan 0.000 0.474 47 D N -0.273 120.320 120.400 0.321 0.000 2.149 47 D HA -0.298 4.343 4.640 0.000 0.000 0.194 47 D C 2.401 178.670 176.300 -0.051 0.000 1.001 47 D CA 2.846 56.907 54.000 0.102 0.000 0.849 47 D CB -0.148 40.805 40.800 0.255 0.000 0.939 47 D HN 0.268 nan 8.370 nan 0.000 0.449 48 R N 1.160 121.660 120.500 0.000 0.000 2.073 48 R HA -0.142 4.198 4.340 0.000 0.000 0.234 48 R C 2.314 178.557 176.300 -0.094 0.000 1.134 48 R CA 1.888 57.966 56.100 -0.037 0.000 0.952 48 R CB -1.304 28.991 30.300 -0.008 0.000 0.850 48 R HN 0.422 nan 8.270 nan 0.000 0.433 49 E N -0.390 119.754 120.200 -0.093 0.000 2.072 49 E HA -0.059 4.291 4.350 0.000 0.000 0.190 49 E C 2.042 178.595 176.600 -0.078 0.000 0.982 49 E CA 1.008 57.370 56.400 -0.063 0.000 0.803 49 E CB -0.122 29.607 29.700 0.049 0.000 0.755 49 E HN 0.419 nan 8.360 nan 0.000 0.453 50 I N 1.957 122.358 120.570 -0.281 0.000 2.264 50 I HA -0.282 3.888 4.170 0.000 0.000 0.248 50 I C 1.868 177.868 176.117 -0.194 0.000 1.111 50 I CA 1.151 62.255 61.300 -0.327 0.000 1.382 50 I CB -0.224 37.368 38.000 -0.681 0.000 1.060 50 I HN 0.076 nan 8.210 nan 0.000 0.418 51 N N 0.401 118.992 118.700 -0.182 0.000 2.142 51 N HA -0.132 4.608 4.740 0.000 0.000 0.186 51 N C 1.610 177.024 175.510 -0.161 0.000 1.023 51 N CA 1.078 54.042 53.050 -0.143 0.000 0.852 51 N CB -0.474 37.951 38.487 -0.103 0.000 0.998 51 N HN 0.368 nan 8.380 nan 0.000 0.424 52 N N 0.411 118.994 118.700 -0.195 0.000 2.142 52 N HA -0.106 4.634 4.740 0.000 0.000 0.186 52 N C 1.584 176.892 175.510 -0.337 0.000 1.023 52 N CA 0.877 53.758 53.050 -0.281 0.000 0.852 52 N CB -0.527 37.736 38.487 -0.372 0.000 0.998 52 N HN 0.337 nan 8.380 nan 0.000 0.424 53 Y N 1.232 121.451 120.300 -0.135 0.000 2.314 53 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 53 Y C 2.514 178.315 175.900 -0.165 0.000 1.129 53 Y CA 0.894 58.917 58.100 -0.127 0.000 1.201 53 Y CB -0.660 37.729 38.460 -0.119 0.000 0.999 53 Y HN 0.028 nan 8.280 nan 0.000 0.541 54 T N -0.964 113.530 114.554 -0.100 0.000 2.737 54 T HA -0.170 4.180 4.350 0.000 0.000 0.265 54 T C 2.169 176.585 174.700 -0.472 0.000 1.038 54 T CA 1.766 63.696 62.100 -0.282 0.000 1.144 54 T CB -0.385 68.309 68.868 -0.291 0.000 0.866 54 T HN 0.274 nan 8.240 nan 0.000 0.434 55 S N 1.564 117.079 115.700 -0.309 0.000 2.368 55 S HA -0.057 4.414 4.470 0.000 0.000 0.225 55 S C 1.966 176.495 174.600 -0.117 0.000 1.030 55 S CA 0.828 58.897 58.200 -0.218 0.000 0.999 55 S CB -0.508 62.612 63.200 -0.133 0.000 0.844 55 S HN 0.330 nan 8.310 nan 0.000 0.459 56 L N 1.948 123.108 121.223 -0.104 0.000 2.093 56 L HA 0.063 4.404 4.340 0.000 0.000 0.208 56 L C 1.845 178.719 176.870 0.006 0.000 1.085 56 L CA 1.547 56.361 54.840 -0.043 0.000 0.755 56 L CB -0.598 41.431 42.059 -0.050 0.000 0.904 56 L HN 0.276 nan 8.230 nan 0.000 0.435 57 I N -0.980 119.592 120.570 0.004 0.000 2.315 57 I HA -0.293 3.878 4.170 0.000 0.000 0.248 57 I C 2.363 178.553 176.117 0.123 0.000 1.117 57 I CA 1.323 62.654 61.300 0.051 0.000 1.404 57 I CB -0.554 37.471 38.000 0.042 0.000 1.071 57 I HN 0.414 nan 8.210 nan 0.000 0.419 58 H N -0.682 118.378 119.070 -0.017 0.000 2.387 58 H HA -0.169 4.388 4.556 0.000 0.000 0.299 58 H C 2.594 177.913 175.328 -0.016 0.000 1.090 58 H CA 1.304 57.338 56.048 -0.024 0.000 1.332 58 H CB 0.139 29.885 29.762 -0.026 0.000 1.386 58 H HN 0.244 nan 8.280 nan 0.000 0.516 59 S N 0.460 116.231 115.700 0.119 0.000 2.355 59 S HA -0.108 4.362 4.470 0.000 0.000 0.222 59 S C 2.178 176.803 174.600 0.042 0.000 1.031 59 S CA 0.725 58.960 58.200 0.058 0.000 0.993 59 S CB -0.247 62.972 63.200 0.030 0.000 0.859 59 S HN 0.261 nan 8.310 nan 0.000 0.453 60 L N 1.041 122.289 121.223 0.043 0.000 2.012 60 L HA -0.097 4.243 4.340 0.000 0.000 0.210 60 L C 2.456 179.344 176.870 0.029 0.000 1.073 60 L CA 1.366 56.226 54.840 0.032 0.000 0.748 60 L CB -0.588 41.492 42.059 0.034 0.000 0.891 60 L HN 0.362 nan 8.230 nan 0.000 0.431 61 I N -0.207 120.385 120.570 0.037 0.000 2.163 61 I HA -0.304 3.866 4.170 0.000 0.000 0.243 61 I C 2.488 178.612 176.117 0.011 0.000 1.085 61 I CA 1.516 62.829 61.300 0.022 0.000 1.347 61 I CB -0.343 37.666 38.000 0.015 0.000 1.044 61 I HN 0.333 nan 8.210 nan 0.000 0.408 62 E N 0.384 120.592 120.200 0.013 0.000 2.110 62 E HA -0.284 4.067 4.350 0.000 0.000 0.193 62 E C 2.055 178.660 176.600 0.008 0.000 0.988 62 E CA 1.214 57.617 56.400 0.005 0.000 0.804 62 E CB -0.151 29.553 29.700 0.007 0.000 0.745 62 E HN 0.489 nan 8.360 nan 0.000 0.458 63 E N 0.553 120.761 120.200 0.012 0.000 2.150 63 E HA -0.142 4.208 4.350 0.000 0.000 0.193 63 E C 1.855 178.460 176.600 0.009 0.000 0.985 63 E CA 1.072 57.478 56.400 0.010 0.000 0.814 63 E CB 0.171 29.878 29.700 0.012 0.000 0.752 63 E HN 0.036 nan 8.360 nan 0.000 0.466 64 S N 0.502 116.208 115.700 0.010 0.000 2.387 64 S HA -0.112 4.358 4.470 0.000 0.000 0.226 64 S C 1.822 176.427 174.600 0.007 0.000 1.026 64 S CA 0.750 58.956 58.200 0.009 0.000 0.972 64 S CB -0.084 63.123 63.200 0.011 0.000 0.814 64 S HN 0.318 nan 8.310 nan 0.000 0.477 65 Q N 1.084 120.888 119.800 0.005 0.000 2.167 65 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 65 Q C 2.003 178.005 176.000 0.003 0.000 0.970 65 Q CA 1.162 56.967 55.803 0.004 0.000 0.855 65 Q CB -0.224 28.514 28.738 0.001 0.000 0.911 65 Q HN 0.437 nan 8.270 nan 0.000 0.438 66 N N 0.638 119.340 118.700 0.003 0.000 2.058 66 N HA -0.224 4.517 4.740 0.000 0.000 0.191 66 N C 1.727 177.239 175.510 0.003 0.000 1.037 66 N CA 1.385 54.436 53.050 0.003 0.000 0.848 66 N CB -0.049 38.439 38.487 0.003 0.000 1.021 66 N HN 0.013 nan 8.380 nan 0.000 0.422 67 Q N 0.208 120.010 119.800 0.004 0.000 2.181 67 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 67 Q C 1.842 177.844 176.000 0.004 0.000 0.980 67 Q CA 1.454 57.260 55.803 0.004 0.000 0.862 67 Q CB -0.382 28.358 28.738 0.005 0.000 0.905 67 Q HN 0.404 nan 8.270 nan 0.000 0.429 68 Q N -0.432 119.371 119.800 0.004 0.000 2.172 68 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 68 Q C 1.907 177.909 176.000 0.003 0.000 0.964 68 Q CA 1.693 57.498 55.803 0.004 0.000 0.855 68 Q CB -0.229 28.512 28.738 0.005 0.000 0.918 68 Q HN 0.388 nan 8.270 nan 0.000 0.444 69 E N -0.499 119.703 120.200 0.002 0.000 2.046 69 E HA -0.159 4.192 4.350 0.000 0.000 0.190 69 E C 2.196 178.797 176.600 0.002 0.000 0.982 69 E CA 1.869 58.270 56.400 0.002 0.000 0.800 69 E CB -0.507 29.194 29.700 0.001 0.000 0.756 69 E HN 0.597 nan 8.360 nan 0.000 0.449 70 K N 1.234 121.635 120.400 0.002 0.000 2.032 70 K HA -0.169 4.152 4.320 0.000 0.000 0.209 70 K C 2.055 178.656 176.600 0.002 0.000 1.048 70 K CA 1.915 58.203 56.287 0.002 0.000 0.927 70 K CB -1.470 31.031 32.500 0.002 0.000 0.712 70 K HN 0.476 nan 8.250 nan 0.000 0.441 71 N N 0.510 119.211 118.700 0.002 0.000 2.166 71 N HA -0.130 4.610 4.740 0.000 0.000 0.186 71 N C 1.870 177.381 175.510 0.002 0.000 1.019 71 N CA 1.560 54.611 53.050 0.002 0.000 0.856 71 N CB -0.175 38.314 38.487 0.003 0.000 0.993 71 N HN 0.703 nan 8.380 nan 0.000 0.426 72 E N 0.449 120.650 120.200 0.002 0.000 2.107 72 E HA -0.124 4.226 4.350 0.000 0.000 0.191 72 E C 2.161 178.762 176.600 0.001 0.000 0.982 72 E CA 1.207 57.608 56.400 0.002 0.000 0.809 72 E CB -0.098 29.603 29.700 0.002 0.000 0.756 72 E HN 0.548 nan 8.360 nan 0.000 0.459 73 Q N 1.048 120.848 119.800 0.001 0.000 2.482 73 Q HA -0.078 4.262 4.340 0.000 0.000 0.209 73 Q C 1.453 177.453 176.000 0.001 0.000 0.961 73 Q CA 1.333 57.136 55.803 0.001 0.000 0.945 73 Q CB -0.209 28.530 28.738 0.001 0.000 1.012 73 Q HN 0.389 nan 8.270 nan 0.000 0.515 74 E N -1.593 118.607 120.200 0.001 0.000 2.419 74 E HA 0.209 4.560 4.350 0.000 0.000 0.197 74 E C 0.911 177.512 176.600 0.001 0.000 0.920 74 E CA -0.102 56.298 56.400 0.001 0.000 1.085 74 E CB 0.236 29.937 29.700 0.001 0.000 1.084 74 E HN 0.526 nan 8.360 nan 0.000 0.490 75 L N 0.000 121.224 121.223 0.001 0.000 2.949 75 L HA 0.000 4.340 4.340 0.000 0.000 0.249 75 L CA 0.000 54.841 54.840 0.001 0.000 0.813 75 L CB 0.000 42.060 42.059 0.002 0.000 0.961 75 L HN 0.000 nan 8.230 nan 0.000 0.502