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 3kit_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.613 176.600 0.021 0.000 0.000 2 K CA 0.000 56.304 56.287 0.028 0.000 0.000 2 K CB 0.000 32.524 32.500 0.039 0.000 0.000 3 L N 1.464 122.697 121.223 0.015 0.000 2.109 3 L HA -0.022 4.318 4.340 0.000 0.000 0.207 3 L C 1.800 178.677 176.870 0.010 0.000 1.086 3 L CA 2.122 56.969 54.840 0.012 0.000 0.760 3 L CB -0.225 41.839 42.059 0.009 0.000 0.910 3 L HN 0.450 nan 8.230 nan 0.000 0.437 4 S N -1.417 114.289 115.700 0.010 0.000 2.406 4 S HA -0.166 4.304 4.470 0.000 0.000 0.228 4 S C 1.673 176.279 174.600 0.009 0.000 1.020 4 S CA 0.885 59.090 58.200 0.008 0.000 0.965 4 S CB -0.375 62.830 63.200 0.007 0.000 0.798 4 S HN 0.510 nan 8.310 nan 0.000 0.488 5 E N 0.937 121.144 120.200 0.012 0.000 2.077 5 E HA -0.091 4.259 4.350 0.000 0.000 0.193 5 E C 2.123 178.730 176.600 0.012 0.000 0.989 5 E CA 1.350 57.758 56.400 0.013 0.000 0.800 5 E CB -0.417 29.294 29.700 0.018 0.000 0.746 5 E HN 0.390 nan 8.360 nan 0.000 0.452 6 V N 1.369 121.290 119.914 0.013 0.000 2.233 6 V HA -0.333 3.787 4.120 0.000 0.000 0.247 6 V C 2.252 178.351 176.094 0.008 0.000 1.050 6 V CA 2.099 64.406 62.300 0.011 0.000 1.010 6 V CB -0.581 31.249 31.823 0.012 0.000 0.637 6 V HN 0.251 nan 8.190 nan 0.000 0.444 7 R N -0.042 120.463 120.500 0.008 0.000 2.133 7 R HA -0.306 4.034 4.340 0.000 0.000 0.245 7 R C 2.413 178.716 176.300 0.006 0.000 1.137 7 R CA 2.306 58.410 56.100 0.006 0.000 0.947 7 R CB -0.515 29.788 30.300 0.006 0.000 0.865 7 R HN 0.453 nan 8.270 nan 0.000 0.437 8 K N 0.827 121.230 120.400 0.006 0.000 2.025 8 K HA -0.178 4.142 4.320 0.000 0.000 0.207 8 K C 2.271 178.874 176.600 0.005 0.000 1.049 8 K CA 1.580 57.870 56.287 0.005 0.000 0.933 8 K CB 0.035 32.538 32.500 0.006 0.000 0.714 8 K HN 0.206 nan 8.250 nan 0.000 0.438 9 Q N 0.377 120.180 119.800 0.006 0.000 2.173 9 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 9 Q C 2.115 178.117 176.000 0.004 0.000 0.989 9 Q CA 1.655 57.461 55.803 0.005 0.000 0.872 9 Q CB -0.182 28.559 28.738 0.006 0.000 0.909 9 Q HN 0.320 nan 8.270 nan 0.000 0.420 10 L N 0.405 121.631 121.223 0.005 0.000 2.005 10 L HA -0.194 4.146 4.340 0.000 0.000 0.207 10 L C 2.335 179.207 176.870 0.003 0.000 1.072 10 L CA 1.211 56.053 54.840 0.004 0.000 0.744 10 L CB -0.500 41.561 42.059 0.004 0.000 0.895 10 L HN 0.262 nan 8.230 nan 0.000 0.433 11 E N -0.013 120.189 120.200 0.003 0.000 2.108 11 E HA -0.299 4.051 4.350 0.000 0.000 0.203 11 E C 2.065 178.667 176.600 0.003 0.000 1.022 11 E CA 1.833 58.235 56.400 0.003 0.000 0.823 11 E CB -0.103 29.599 29.700 0.003 0.000 0.744 11 E HN 0.512 nan 8.360 nan 0.000 0.456 12 E N 0.114 120.316 120.200 0.003 0.000 2.001 12 E HA -0.198 4.152 4.350 0.000 0.000 0.195 12 E C 2.187 178.788 176.600 0.002 0.000 1.002 12 E CA 0.874 57.276 56.400 0.002 0.000 0.819 12 E CB -0.229 29.472 29.700 0.002 0.000 0.769 12 E HN 0.228 nan 8.360 nan 0.000 0.454 13 A N 1.799 124.620 122.820 0.002 0.000 1.927 13 A HA -0.257 4.063 4.320 0.000 0.000 0.220 13 A C 2.053 179.638 177.584 0.002 0.000 1.185 13 A CA 1.649 53.687 52.037 0.002 0.000 0.639 13 A CB -0.692 18.309 19.000 0.002 0.000 0.820 13 A HN 0.153 nan 8.150 nan 0.000 0.451 14 R N 0.048 120.550 120.500 0.002 0.000 2.211 14 R HA -0.142 4.198 4.340 0.000 0.000 0.240 14 R C 0.330 176.631 176.300 0.002 0.000 1.144 14 R CA 1.567 57.668 56.100 0.002 0.000 0.992 14 R CB -0.313 29.989 30.300 0.002 0.000 0.869 14 R HN 0.772 nan 8.270 nan 0.000 0.462 15 K N 0.022 120.423 120.400 0.002 0.000 2.901 15 K HA 0.211 4.531 4.320 0.000 0.000 0.199 15 K C 0.435 177.035 176.600 0.001 0.000 1.140 15 K CA -0.140 56.148 56.287 0.001 0.000 1.030 15 K CB 0.648 33.149 32.500 0.001 0.000 1.437 15 K HN 0.044 nan 8.250 nan 0.000 0.552 16 L N 0.460 121.683 121.223 0.001 0.000 3.017 16 L HA 0.105 4.445 4.340 0.000 0.000 0.265 16 L C -0.609 176.261 176.870 0.001 0.000 1.128 16 L CA 0.036 54.876 54.840 0.001 0.000 0.984 16 L CB 0.854 42.913 42.059 0.001 0.000 1.464 16 L HN 0.730 nan 8.230 nan 0.000 0.556 17 S N -0.320 115.381 115.700 0.001 0.000 2.791 17 S HA -0.061 4.409 4.470 0.000 0.000 0.855 17 S C -2.018 172.582 174.600 0.001 0.000 0.833 17 S CA -0.187 58.014 58.200 0.001 0.000 1.520 17 S CB -0.742 62.459 63.200 0.001 0.000 1.092 17 S HN 0.110 nan 8.310 nan 0.000 0.298 18 P HA -0.229 nan 4.420 nan 0.000 0.216 18 P C 1.828 179.129 177.300 0.001 0.000 1.167 18 P CA 2.172 65.272 63.100 0.001 0.000 0.933 18 P CB -0.046 31.655 31.700 0.001 0.000 0.793 19 V N -0.269 119.646 119.914 0.001 0.000 2.250 19 V HA -0.322 3.798 4.120 0.000 0.000 0.253 19 V C 2.273 178.368 176.094 0.000 0.000 1.065 19 V CA 2.254 64.555 62.300 0.000 0.000 1.039 19 V CB -1.299 30.524 31.823 0.000 0.000 0.647 19 V HN 0.230 nan 8.190 nan 0.000 0.446 20 E N -0.575 119.625 120.200 0.000 0.000 2.152 20 E HA -0.117 4.233 4.350 0.000 0.000 0.192 20 E C 2.249 178.849 176.600 0.000 0.000 0.983 20 E CA 0.811 57.211 56.400 0.000 0.000 0.818 20 E CB -0.130 29.570 29.700 0.000 0.000 0.758 20 E HN 0.520 nan 8.360 nan 0.000 0.467 21 L N 0.989 122.213 121.223 0.001 0.000 2.017 21 L HA -0.224 4.116 4.340 0.000 0.000 0.208 21 L C 2.303 179.173 176.870 0.001 0.000 1.073 21 L CA 1.326 56.167 54.840 0.001 0.000 0.745 21 L CB -0.319 41.741 42.059 0.001 0.000 0.894 21 L HN 0.180 nan 8.230 nan 0.000 0.432 22 E N 0.104 120.304 120.200 0.001 0.000 2.012 22 E HA -0.265 4.085 4.350 0.000 0.000 0.197 22 E C 2.144 178.745 176.600 0.001 0.000 1.007 22 E CA 1.290 57.691 56.400 0.001 0.000 0.816 22 E CB -0.133 29.567 29.700 0.001 0.000 0.762 22 E HN 0.391 nan 8.360 nan 0.000 0.451 23 K N 0.475 120.875 120.400 0.000 0.000 2.107 23 K HA -0.227 4.093 4.320 0.000 0.000 0.211 23 K C 2.244 178.844 176.600 -0.000 0.000 1.049 23 K CA 1.166 57.453 56.287 -0.000 0.000 0.927 23 K CB -0.320 32.180 32.500 -0.001 0.000 0.714 23 K HN 0.058 nan 8.250 nan 0.000 0.452 24 L N 1.000 122.223 121.223 0.000 0.000 2.046 24 L HA -0.153 4.188 4.340 0.000 0.000 0.208 24 L C 2.055 178.925 176.870 0.000 0.000 1.077 24 L CA 1.484 56.324 54.840 -0.000 0.000 0.747 24 L CB -0.377 41.682 42.059 0.000 0.000 0.896 24 L HN -0.092 nan 8.230 nan 0.000 0.432 25 V N -0.033 119.882 119.914 0.001 0.000 2.244 25 V HA -0.268 3.852 4.120 0.000 0.000 0.244 25 V C 2.671 178.767 176.094 0.003 0.000 1.042 25 V CA 1.992 64.293 62.300 0.002 0.000 1.006 25 V CB -0.763 31.061 31.823 0.003 0.000 0.641 25 V HN 0.427 nan 8.190 nan 0.000 0.446 26 R N 0.042 120.543 120.500 0.003 0.000 2.134 26 R HA -0.249 4.091 4.340 0.000 0.000 0.248 26 R C 2.317 178.619 176.300 0.003 0.000 1.143 26 R CA 2.259 58.361 56.100 0.003 0.000 0.957 26 R CB -0.455 29.847 30.300 0.002 0.000 0.867 26 R HN 0.683 nan 8.270 nan 0.000 0.441 27 E N 0.374 120.574 120.200 0.001 0.000 2.015 27 E HA -0.144 4.206 4.350 0.000 0.000 0.191 27 E C 1.957 178.557 176.600 0.000 0.000 0.991 27 E CA 0.634 57.034 56.400 -0.001 0.000 0.802 27 E CB -0.120 29.579 29.700 -0.003 0.000 0.759 27 E HN 0.140 nan 8.360 nan 0.000 0.447 28 K N 1.108 121.509 120.400 0.001 0.000 2.218 28 K HA -0.136 4.184 4.320 0.000 0.000 0.205 28 K C 1.885 178.487 176.600 0.004 0.000 1.046 28 K CA 0.908 57.196 56.287 0.001 0.000 0.933 28 K CB -0.095 32.405 32.500 -0.000 0.000 0.728 28 K HN 0.064 nan 8.250 nan 0.000 0.454 29 K N 0.389 120.793 120.400 0.007 0.000 2.031 29 K HA -0.134 4.186 4.320 0.000 0.000 0.205 29 K C 2.094 178.707 176.600 0.021 0.000 1.049 29 K CA 1.106 57.401 56.287 0.013 0.000 0.939 29 K CB -0.267 32.241 32.500 0.014 0.000 0.717 29 K HN 0.305 nan 8.250 nan 0.000 0.438 30 R N 1.667 122.177 120.500 0.016 0.000 2.120 30 R HA -0.086 4.254 4.340 0.000 0.000 0.234 30 R C 1.607 177.919 176.300 0.019 0.000 1.123 30 R CA 1.492 57.602 56.100 0.018 0.000 0.975 30 R CB -0.241 30.061 30.300 0.002 0.000 0.866 30 R HN 0.201 nan 8.270 nan 0.000 0.446 31 E N 0.832 121.038 120.200 0.010 0.000 2.153 31 E HA -0.139 4.212 4.350 0.000 0.000 0.194 31 E C 1.990 178.601 176.600 0.020 0.000 0.988 31 E CA 0.876 57.281 56.400 0.008 0.000 0.811 31 E CB -0.024 29.675 29.700 -0.002 0.000 0.746 31 E HN 0.322 nan 8.360 nan 0.000 0.466 32 L N 0.800 122.037 121.223 0.024 0.000 1.988 32 L HA -0.151 4.189 4.340 0.000 0.000 0.207 32 L C 2.445 179.354 176.870 0.064 0.000 1.071 32 L CA 1.431 56.288 54.840 0.028 0.000 0.744 32 L CB -0.459 41.612 42.059 0.020 0.000 0.893 32 L HN 0.307 nan 8.230 nan 0.000 0.433 33 M N -0.275 119.380 119.600 0.092 0.000 2.143 33 M HA -0.323 4.157 4.480 0.000 0.000 0.258 33 M C 1.871 178.347 176.300 0.292 0.000 1.071 33 M CA 2.046 57.460 55.300 0.191 0.000 1.088 33 M CB -0.080 32.639 32.600 0.200 0.000 1.360 33 M HN 0.250 nan 8.290 nan 0.000 0.404 34 E N 0.518 120.806 120.200 0.148 0.000 2.021 34 E HA -0.216 4.134 4.350 0.000 0.000 0.200 34 E C 1.851 178.540 176.600 0.148 0.000 1.015 34 E CA 2.180 58.642 56.400 0.104 0.000 0.824 34 E CB -0.515 29.203 29.700 0.030 0.000 0.762 34 E HN 0.611 nan 8.360 nan 0.000 0.454 35 L N 0.162 121.437 121.223 0.086 0.000 2.081 35 L HA -0.251 4.089 4.340 0.000 0.000 0.212 35 L C 2.651 179.565 176.870 0.072 0.000 1.080 35 L CA 1.465 56.340 54.840 0.059 0.000 0.754 35 L CB -0.624 41.445 42.059 0.017 0.000 0.893 35 L HN 0.148 nan 8.230 nan 0.000 0.433 36 R N -0.291 120.259 120.500 0.083 0.000 2.080 36 R HA -0.172 4.168 4.340 0.000 0.000 0.236 36 R C 2.335 178.632 176.300 -0.004 0.000 1.137 36 R CA 1.753 57.859 56.100 0.010 0.000 0.943 36 R CB -0.593 29.682 30.300 -0.042 0.000 0.846 36 R HN 0.211 nan 8.270 nan 0.000 0.431 37 F N 1.430 121.376 119.950 -0.007 0.000 2.161 37 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 37 F C 2.662 178.459 175.800 -0.005 0.000 1.089 37 F CA 1.479 59.476 58.000 -0.005 0.000 1.282 37 F CB -0.257 38.740 39.000 -0.005 0.000 1.010 37 F HN 0.099 nan 8.300 nan 0.000 0.485 38 Q N -0.379 119.529 119.800 0.181 0.000 2.020 38 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 38 Q C 2.573 178.606 176.000 0.055 0.000 0.974 38 Q CA 1.297 57.159 55.803 0.099 0.000 0.829 38 Q CB -0.501 28.279 28.738 0.070 0.000 0.894 38 Q HN 0.403 nan 8.270 nan 0.000 0.433 39 A N 1.199 124.041 122.820 0.037 0.000 1.972 39 A HA -0.206 4.114 4.320 0.000 0.000 0.219 39 A C 2.202 179.786 177.584 -0.000 0.000 1.169 39 A CA 1.752 53.797 52.037 0.014 0.000 0.635 39 A CB -0.764 18.238 19.000 0.004 0.000 0.810 39 A HN 0.453 nan 8.150 nan 0.000 0.446 40 S N -0.046 115.645 115.700 -0.016 0.000 2.465 40 S HA -0.032 4.438 4.470 0.000 0.000 0.241 40 S C 0.817 175.409 174.600 -0.014 0.000 1.000 40 S CA 0.973 59.147 58.200 -0.042 0.000 0.964 40 S CB -0.745 62.390 63.200 -0.108 0.000 0.763 40 S HN 1.040 nan 8.310 nan 0.000 0.512 41 I N -3.253 117.325 120.570 0.013 0.000 2.796 41 I HA 0.685 4.856 4.170 0.000 0.000 0.279 41 I C 0.972 177.101 176.117 0.021 0.000 1.289 41 I CA -0.605 60.707 61.300 0.020 0.000 1.021 41 I CB 0.466 38.488 38.000 0.037 0.000 1.414 41 I HN 0.157 nan 8.210 nan 0.000 0.562 42 G N 4.664 113.472 108.800 0.013 0.000 2.999 42 G HA2 -0.360 3.600 3.960 0.000 0.000 0.335 42 G HA3 -0.360 3.600 3.960 0.000 0.000 0.335 42 G C 0.529 175.440 174.900 0.018 0.000 1.346 42 G CA 1.010 46.118 45.100 0.014 0.000 1.351 42 G HN 0.797 nan 8.290 nan 0.000 0.902 43 Q N 0.811 120.622 119.800 0.019 0.000 2.485 43 Q HA 0.223 4.563 4.340 0.000 0.000 0.348 43 Q C 0.734 176.748 176.000 0.024 0.000 1.097 43 Q CA 0.969 56.784 55.803 0.020 0.000 1.079 43 Q CB 0.159 28.909 28.738 0.019 0.000 1.108 43 Q HN 0.857 nan 8.270 nan 0.000 0.400 44 L N 1.862 123.099 121.223 0.023 0.000 1.216 44 L HA -0.290 4.050 4.340 0.000 0.000 0.393 44 L C -0.818 176.067 176.870 0.025 0.000 1.003 44 L CA 0.920 55.774 54.840 0.024 0.000 1.226 44 L CB -0.866 41.209 42.059 0.026 0.000 0.676 44 L HN 1.118 nan 8.230 nan 0.000 0.362 45 S N 1.707 117.422 115.700 0.025 0.000 2.654 45 S HA 0.172 4.642 4.470 0.000 0.000 0.319 45 S C -0.875 173.746 174.600 0.035 0.000 0.523 45 S CA -0.993 57.221 58.200 0.023 0.000 0.618 45 S CB 0.496 63.708 63.200 0.021 0.000 0.948 45 S HN 0.544 nan 8.310 nan 0.000 0.604 46 Q N 2.209 122.035 119.800 0.043 0.000 2.354 46 Q HA 0.402 4.742 4.340 0.000 0.000 0.372 46 Q C 1.006 177.088 176.000 0.137 0.000 0.923 46 Q CA -0.256 55.608 55.803 0.101 0.000 1.123 46 Q CB -0.123 28.702 28.738 0.144 0.000 1.298 46 Q HN 0.690 nan 8.270 nan 0.000 0.419 47 N N 1.198 119.942 118.700 0.072 0.000 2.195 47 N HA -0.383 4.357 4.740 0.000 0.000 0.145 47 N C 1.375 176.914 175.510 0.048 0.000 0.228 47 N CA 2.636 55.723 53.050 0.062 0.000 1.557 47 N CB -1.384 37.151 38.487 0.081 0.000 1.213 47 N HN 0.728 nan 8.380 nan 0.000 0.426 48 H N 1.986 121.059 119.070 0.005 0.000 2.400 48 H HA -0.136 4.420 4.556 0.000 0.000 0.295 48 H C 1.471 176.803 175.328 0.006 0.000 1.118 48 H CA 2.228 58.278 56.048 0.005 0.000 1.256 48 H CB -0.375 29.390 29.762 0.004 0.000 1.365 48 H HN 0.331 nan 8.280 nan 0.000 0.502 49 K N 0.723 120.691 120.400 -0.720 0.000 2.089 49 K HA -0.128 4.192 4.320 0.000 0.000 0.210 49 K C 2.634 179.108 176.600 -0.209 0.000 1.048 49 K CA 1.448 57.433 56.287 -0.503 0.000 0.926 49 K CB -0.287 32.026 32.500 -0.311 0.000 0.714 49 K HN 0.442 nan 8.250 nan 0.000 0.448 50 I N 0.268 120.765 120.570 -0.123 0.000 2.094 50 I HA -0.286 3.885 4.170 0.000 0.000 0.234 50 I C 2.803 178.896 176.117 -0.040 0.000 1.063 50 I CA 1.088 62.354 61.300 -0.057 0.000 1.328 50 I CB -0.393 37.590 38.000 -0.029 0.000 1.058 50 I HN 0.186 nan 8.210 nan 0.000 0.400 51 R N 1.238 121.726 120.500 -0.021 0.000 2.162 51 R HA -0.296 4.044 4.340 0.000 0.000 0.245 51 R C 1.991 178.288 176.300 -0.006 0.000 1.129 51 R CA 2.671 58.770 56.100 -0.001 0.000 0.940 51 R CB -0.565 29.750 30.300 0.025 0.000 0.875 51 R HN 0.314 nan 8.270 nan 0.000 0.437 52 D N 0.487 120.879 120.400 -0.015 0.000 2.126 52 D HA -0.227 4.413 4.640 0.000 0.000 0.190 52 D C 1.959 178.249 176.300 -0.018 0.000 1.001 52 D CA 1.572 55.565 54.000 -0.011 0.000 0.841 52 D CB -0.355 40.427 40.800 -0.030 0.000 0.949 52 D HN 0.297 nan 8.370 nan 0.000 0.446 53 L N 0.593 121.795 121.223 -0.035 0.000 2.042 53 L HA -0.207 4.133 4.340 0.000 0.000 0.210 53 L C 2.360 179.223 176.870 -0.011 0.000 1.076 53 L CA 1.351 56.176 54.840 -0.024 0.000 0.749 53 L CB -0.146 41.895 42.059 -0.029 0.000 0.893 53 L HN 0.040 nan 8.230 nan 0.000 0.432 54 K N -0.010 120.384 120.400 -0.010 0.000 2.009 54 K HA -0.219 4.101 4.320 0.000 0.000 0.210 54 K C 2.044 178.644 176.600 -0.001 0.000 1.049 54 K CA 1.528 57.813 56.287 -0.004 0.000 0.929 54 K CB -0.385 32.113 32.500 -0.003 0.000 0.714 54 K HN 0.350 nan 8.250 nan 0.000 0.440 55 R N 0.901 121.402 120.500 0.001 0.000 2.152 55 R HA -0.109 4.231 4.340 0.000 0.000 0.232 55 R C 2.486 178.788 176.300 0.003 0.000 1.117 55 R CA 1.113 57.215 56.100 0.004 0.000 0.981 55 R CB -0.069 30.236 30.300 0.008 0.000 0.870 55 R HN 0.341 nan 8.270 nan 0.000 0.451 56 Q N 0.078 119.879 119.800 0.001 0.000 2.079 56 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 56 Q C 2.057 178.058 176.000 0.001 0.000 0.974 56 Q CA 0.983 56.786 55.803 0.001 0.000 0.840 56 Q CB 0.126 28.863 28.738 -0.002 0.000 0.898 56 Q HN 0.282 nan 8.270 nan 0.000 0.430 57 I N 0.676 121.246 120.570 0.000 0.000 2.163 57 I HA -0.271 3.899 4.170 0.000 0.000 0.243 57 I C 2.408 178.526 176.117 0.002 0.000 1.085 57 I CA 1.428 62.729 61.300 0.001 0.000 1.347 57 I CB -1.562 36.439 38.000 0.002 0.000 1.044 57 I HN 0.142 nan 8.210 nan 0.000 0.408 58 A N 0.790 123.611 122.820 0.002 0.000 1.948 58 A HA -0.234 4.086 4.320 0.000 0.000 0.220 58 A C 2.526 180.112 177.584 0.003 0.000 1.177 58 A CA 1.678 53.717 52.037 0.003 0.000 0.636 58 A CB -0.621 18.381 19.000 0.003 0.000 0.815 58 A HN 0.349 nan 8.150 nan 0.000 0.449 59 R N -0.709 119.793 120.500 0.003 0.000 2.062 59 R HA 0.005 4.345 4.340 0.000 0.000 0.231 59 R C 2.152 178.454 176.300 0.003 0.000 1.136 59 R CA 1.434 57.536 56.100 0.003 0.000 0.948 59 R CB -0.475 29.827 30.300 0.004 0.000 0.845 59 R HN 0.546 nan 8.270 nan 0.000 0.430 60 L N 0.666 121.890 121.223 0.002 0.000 2.042 60 L HA -0.219 4.121 4.340 0.000 0.000 0.210 60 L C 2.458 179.330 176.870 0.002 0.000 1.076 60 L CA 1.284 56.125 54.840 0.002 0.000 0.749 60 L CB -0.553 41.507 42.059 0.002 0.000 0.893 60 L HN 0.253 nan 8.230 nan 0.000 0.432 61 L N -0.645 120.579 121.223 0.002 0.000 2.131 61 L HA -0.192 4.148 4.340 0.000 0.000 0.210 61 L C 2.602 179.474 176.870 0.002 0.000 1.092 61 L CA 1.323 56.165 54.840 0.002 0.000 0.759 61 L CB -0.544 41.517 42.059 0.002 0.000 0.903 61 L HN 0.299 nan 8.230 nan 0.000 0.435 62 T N -1.027 113.529 114.554 0.002 0.000 2.857 62 T HA -0.111 4.239 4.350 0.000 0.000 0.266 62 T C 1.926 176.628 174.700 0.002 0.000 1.048 62 T CA 1.077 63.178 62.100 0.002 0.000 1.139 62 T CB 0.008 68.878 68.868 0.002 0.000 0.874 62 T HN 0.073 nan 8.240 nan 0.000 0.455 63 V N 1.739 121.654 119.914 0.002 0.000 2.427 63 V HA -0.029 4.091 4.120 0.000 0.000 0.248 63 V C 2.394 178.489 176.094 0.002 0.000 1.051 63 V CA 1.022 63.323 62.300 0.002 0.000 1.048 63 V CB -0.631 31.193 31.823 0.002 0.000 0.666 63 V HN 0.434 nan 8.190 nan 0.000 0.456 64 L N 0.138 121.362 121.223 0.002 0.000 2.127 64 L HA -0.231 4.109 4.340 0.000 0.000 0.211 64 L C 2.173 179.044 176.870 0.002 0.000 1.089 64 L CA 1.967 56.808 54.840 0.002 0.000 0.757 64 L CB -0.353 41.707 42.059 0.002 0.000 0.899 64 L HN 0.445 nan 8.230 nan 0.000 0.434 65 N N -0.066 118.635 118.700 0.002 0.000 2.173 65 N HA -0.193 4.547 4.740 0.000 0.000 0.184 65 N C 1.597 177.108 175.510 0.001 0.000 1.025 65 N CA 1.308 54.359 53.050 0.002 0.000 0.852 65 N CB 0.038 38.526 38.487 0.002 0.000 0.998 65 N HN 0.438 nan 8.380 nan 0.000 0.427 66 E N 0.326 120.527 120.200 0.002 0.000 2.331 66 E HA -0.170 4.180 4.350 0.000 0.000 0.199 66 E C 1.128 177.729 176.600 0.001 0.000 1.008 66 E CA 0.820 57.221 56.400 0.001 0.000 0.843 66 E CB 0.030 29.730 29.700 0.002 0.000 0.761 66 E HN 0.225 nan 8.360 nan 0.000 0.507 67 K N 0.816 121.217 120.400 0.001 0.000 2.067 67 K HA 0.055 4.375 4.320 0.000 0.000 0.203 67 K C 1.471 178.071 176.600 0.001 0.000 1.048 67 K CA 0.390 56.678 56.287 0.001 0.000 0.954 67 K CB 0.039 32.540 32.500 0.001 0.000 0.737 67 K HN 0.034 nan 8.250 nan 0.000 0.444 68 R N 2.030 122.530 120.500 0.001 0.000 3.457 68 R HA -0.000 4.340 4.340 0.000 0.000 0.218 68 R C 1.034 177.334 176.300 0.001 0.000 1.833 68 R CA 0.338 56.439 56.100 0.001 0.000 1.554 68 R CB -0.567 29.734 30.300 0.001 0.000 1.143 68 R HN 0.246 nan 8.270 nan 0.000 0.557 69 R N -0.463 120.038 120.500 0.001 0.000 2.507 69 R HA 0.063 4.403 4.340 0.000 0.000 0.230 69 R C 1.345 177.645 176.300 0.001 0.000 0.897 69 R CA 0.204 56.304 56.100 0.001 0.000 1.006 69 R CB 0.562 30.863 30.300 0.001 0.000 1.341 69 R HN 0.235 nan 8.270 nan 0.000 0.604 70 Q N -0.220 119.581 119.800 0.001 0.000 2.106 70 Q HA 0.040 4.380 4.340 0.000 0.000 0.230 70 Q C -0.032 175.969 176.000 0.001 0.000 0.720 70 Q CA 0.081 55.885 55.803 0.001 0.000 0.899 70 Q CB 0.013 28.752 28.738 0.001 0.000 1.232 70 Q HN 0.152 nan 8.270 nan 0.000 0.461 71 N N 1.503 120.203 118.700 0.001 0.000 2.671 71 N HA 0.552 5.292 4.740 0.000 0.000 0.303 71 N C -0.293 175.217 175.510 0.001 0.000 1.351 71 N CA 0.467 53.518 53.050 0.001 0.000 0.991 71 N CB 1.485 39.972 38.487 0.001 0.000 1.307 71 N HN 0.377 nan 8.380 nan 0.000 0.512 72 A N 0.000 122.820 122.820 0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000