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 3ccr_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.675 174.700 -0.041 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.151 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 2 V N 1.666 121.558 119.914 -0.038 0.000 2.591 2 V HA 0.409 4.529 4.120 0.000 0.000 0.249 2 V C 0.794 176.916 176.094 0.047 0.000 1.053 2 V CA 1.168 63.482 62.300 0.024 0.000 1.068 2 V CB 0.027 31.854 31.823 0.007 0.000 0.689 2 V HN 0.515 nan 8.190 nan 0.000 0.462 3 L N -0.150 121.051 121.223 -0.037 0.000 2.409 3 L HA 0.605 4.945 4.340 0.000 0.000 0.272 3 L C -0.980 175.825 176.870 -0.109 0.000 0.980 3 L CA -0.526 54.316 54.840 0.004 0.000 0.826 3 L CB 1.529 43.583 42.059 -0.008 0.000 1.268 3 L HN 0.207 nan 8.230 nan 0.000 0.407 4 H N 2.645 121.715 119.070 -0.000 0.000 2.499 4 H HA 0.437 4.993 4.556 -0.000 0.000 0.340 4 H C 1.135 176.463 175.328 -0.000 0.000 1.148 4 H CA -0.442 55.606 56.048 -0.000 0.000 1.215 4 H CB 1.814 31.576 29.762 -0.000 0.000 1.529 4 H HN 0.406 nan 8.280 nan 0.000 0.510 5 V N 1.439 121.410 119.914 0.095 0.000 2.317 5 V HA -0.343 3.777 4.120 0.000 0.000 0.251 5 V C 2.334 178.461 176.094 0.055 0.000 1.065 5 V CA 2.302 64.634 62.300 0.054 0.000 1.049 5 V CB -0.439 31.407 31.823 0.038 0.000 0.651 5 V HN 0.805 nan 8.190 nan 0.000 0.450 6 Q N -0.299 119.542 119.800 0.070 0.000 2.079 6 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 6 Q C 2.284 178.307 176.000 0.038 0.000 0.974 6 Q CA 1.676 57.505 55.803 0.043 0.000 0.840 6 Q CB -0.079 28.677 28.738 0.031 0.000 0.898 6 Q HN 0.742 nan 8.270 nan 0.000 0.430 7 E N 0.089 120.323 120.200 0.057 0.000 2.209 7 E HA -0.181 4.169 4.350 0.000 0.000 0.196 7 E C 1.834 178.456 176.600 0.035 0.000 0.993 7 E CA 1.026 57.453 56.400 0.044 0.000 0.819 7 E CB -0.027 29.714 29.700 0.069 0.000 0.745 7 E HN 0.491 nan 8.360 nan 0.000 0.477 8 I N 0.395 120.987 120.570 0.037 0.000 2.406 8 I HA -0.149 4.021 4.170 0.000 0.000 0.249 8 I C 2.272 178.400 176.117 0.018 0.000 1.122 8 I CA 0.684 61.998 61.300 0.024 0.000 1.431 8 I CB -0.169 37.844 38.000 0.021 0.000 1.087 8 I HN -0.020 nan 8.210 nan 0.000 0.424 9 R N 0.721 121.232 120.500 0.019 0.000 2.235 9 R HA -0.084 4.256 4.340 0.000 0.000 0.213 9 R C 1.211 177.517 176.300 0.011 0.000 1.059 9 R CA 0.825 56.933 56.100 0.013 0.000 0.997 9 R CB -0.156 30.152 30.300 0.013 0.000 0.884 9 R HN 0.337 nan 8.270 nan 0.000 0.462 10 D N 0.271 120.678 120.400 0.012 0.000 2.289 10 D HA 0.006 4.646 4.640 0.000 0.000 0.207 10 D C 0.875 177.179 176.300 0.008 0.000 0.966 10 D CA 0.723 54.728 54.000 0.008 0.000 0.868 10 D CB 0.180 40.985 40.800 0.008 0.000 0.943 10 D HN 0.119 nan 8.370 nan 0.000 0.514 11 M N -0.062 119.544 119.600 0.010 0.000 2.198 11 M HA 0.059 4.539 4.480 0.000 0.000 0.315 11 M C 0.840 177.144 176.300 0.006 0.000 1.134 11 M CA 0.401 55.706 55.300 0.008 0.000 1.171 11 M CB 0.877 33.482 32.600 0.010 0.000 1.413 11 M HN -0.222 nan 8.290 nan 0.000 0.467 12 T N 0.228 114.785 114.554 0.005 0.000 2.934 12 T HA 0.291 4.641 4.350 0.000 0.000 0.283 12 T C -1.947 172.755 174.700 0.004 0.000 1.005 12 T CA -2.072 60.031 62.100 0.004 0.000 1.041 12 T CB 1.138 70.008 68.868 0.003 0.000 1.042 12 T HN 0.344 nan 8.240 nan 0.000 0.505 13 P HA -0.063 nan 4.420 nan 0.000 0.218 13 P C 0.906 178.208 177.300 0.003 0.000 1.146 13 P CA 1.003 64.105 63.100 0.003 0.000 0.813 13 P CB 0.090 31.792 31.700 0.003 0.000 0.778 14 A N -0.368 122.454 122.820 0.003 0.000 1.930 14 A HA -0.147 4.173 4.320 0.000 0.000 0.215 14 A C 2.062 179.648 177.584 0.003 0.000 1.176 14 A CA 1.189 53.228 52.037 0.003 0.000 0.632 14 A CB -0.872 18.129 19.000 0.002 0.000 0.819 14 A HN 0.157 nan 8.150 nan 0.000 0.445 15 E N -0.380 119.822 120.200 0.004 0.000 2.274 15 E HA -0.112 4.238 4.350 0.000 0.000 0.194 15 E C 2.213 178.816 176.600 0.005 0.000 0.996 15 E CA 0.543 56.946 56.400 0.005 0.000 0.840 15 E CB -0.067 29.636 29.700 0.005 0.000 0.772 15 E HN 0.505 nan 8.360 nan 0.000 0.491 16 R N 0.734 121.237 120.500 0.005 0.000 2.055 16 R HA -0.045 4.295 4.340 0.000 0.000 0.226 16 R C 2.114 178.416 176.300 0.004 0.000 1.135 16 R CA 0.688 56.791 56.100 0.005 0.000 0.959 16 R CB -0.117 30.186 30.300 0.005 0.000 0.854 16 R HN 0.098 nan 8.270 nan 0.000 0.431 17 E N 0.850 121.051 120.200 0.003 0.000 2.171 17 E HA -0.182 4.168 4.350 0.000 0.000 0.197 17 E C 1.853 178.454 176.600 0.002 0.000 0.997 17 E CA 1.325 57.727 56.400 0.002 0.000 0.810 17 E CB -0.031 29.671 29.700 0.002 0.000 0.738 17 E HN 0.324 nan 8.360 nan 0.000 0.467 18 A N 1.111 123.933 122.820 0.003 0.000 1.840 18 A HA -0.164 4.156 4.320 0.000 0.000 0.214 18 A C 2.111 179.697 177.584 0.003 0.000 1.198 18 A CA 1.525 53.563 52.037 0.003 0.000 0.608 18 A CB -0.449 18.553 19.000 0.003 0.000 0.839 18 A HN 0.134 nan 8.150 nan 0.000 0.443 19 E N -0.435 119.767 120.200 0.004 0.000 2.267 19 E HA -0.161 4.189 4.350 0.000 0.000 0.197 19 E C 1.626 178.227 176.600 0.003 0.000 0.998 19 E CA 0.855 57.258 56.400 0.004 0.000 0.830 19 E CB -0.333 29.371 29.700 0.006 0.000 0.751 19 E HN 0.423 nan 8.360 nan 0.000 0.491 20 L N 0.684 121.909 121.223 0.002 0.000 1.973 20 L HA -0.145 4.195 4.340 0.000 0.000 0.208 20 L C 1.664 178.535 176.870 0.001 0.000 1.073 20 L CA 2.118 56.959 54.840 0.001 0.000 0.746 20 L CB -0.588 41.472 42.059 0.001 0.000 0.891 20 L HN 0.104 nan 8.230 nan 0.000 0.433 21 D N -0.453 119.948 120.400 0.001 0.000 2.218 21 D HA -0.174 4.466 4.640 0.000 0.000 0.204 21 D C 1.574 177.875 176.300 0.001 0.000 0.976 21 D CA 1.167 55.168 54.000 0.001 0.000 0.853 21 D CB -0.058 40.742 40.800 0.001 0.000 0.939 21 D HN 0.463 nan 8.370 nan 0.000 0.481 22 D N 0.040 120.441 120.400 0.001 0.000 2.224 22 D HA -0.018 4.622 4.640 0.000 0.000 0.205 22 D C 2.289 178.589 176.300 0.001 0.000 0.965 22 D CA 0.208 54.209 54.000 0.002 0.000 0.852 22 D CB 0.161 40.962 40.800 0.003 0.000 0.947 22 D HN 0.266 nan 8.370 nan 0.000 0.494 23 L N 0.337 121.560 121.223 0.000 0.000 2.127 23 L HA -0.009 4.331 4.340 0.000 0.000 0.203 23 L C 2.345 179.214 176.870 -0.002 0.000 1.080 23 L CA 0.654 55.493 54.840 -0.001 0.000 0.768 23 L CB 0.010 42.068 42.059 -0.002 0.000 0.924 23 L HN -0.136 nan 8.230 nan 0.000 0.444 24 K N -0.660 119.739 120.400 -0.001 0.000 2.147 24 K HA -0.133 4.187 4.320 0.000 0.000 0.205 24 K C 1.993 178.592 176.600 -0.001 0.000 1.049 24 K CA 1.533 57.819 56.287 -0.002 0.000 0.936 24 K CB -0.028 32.471 32.500 -0.001 0.000 0.722 24 K HN 0.229 nan 8.250 nan 0.000 0.446 25 T N 0.612 115.165 114.554 -0.001 0.000 2.812 25 T HA -0.133 4.217 4.350 0.000 0.000 0.264 25 T C 1.641 176.341 174.700 -0.001 0.000 1.042 25 T CA 1.052 63.152 62.100 -0.001 0.000 1.140 25 T CB -0.019 68.849 68.868 0.000 0.000 0.870 25 T HN 0.343 nan 8.240 nan 0.000 0.445 26 E N 0.289 120.489 120.200 -0.001 0.000 2.118 26 E HA -0.148 4.202 4.350 0.000 0.000 0.195 26 E C 2.099 178.698 176.600 -0.002 0.000 0.992 26 E CA 0.787 57.187 56.400 -0.001 0.000 0.804 26 E CB -0.110 29.590 29.700 -0.001 0.000 0.741 26 E HN 0.241 nan 8.360 nan 0.000 0.458 27 L N 0.723 121.945 121.223 -0.002 0.000 2.005 27 L HA -0.131 4.209 4.340 0.000 0.000 0.207 27 L C 2.279 179.148 176.870 -0.002 0.000 1.072 27 L CA 1.384 56.223 54.840 -0.003 0.000 0.744 27 L CB -0.750 41.307 42.059 -0.003 0.000 0.895 27 L HN 0.266 nan 8.230 nan 0.000 0.433 28 L N 0.022 121.244 121.223 -0.002 0.000 2.131 28 L HA -0.171 4.169 4.340 0.000 0.000 0.210 28 L C 2.020 178.889 176.870 -0.001 0.000 1.092 28 L CA 1.662 56.501 54.840 -0.001 0.000 0.759 28 L CB -1.116 40.943 42.059 -0.001 0.000 0.903 28 L HN 0.382 nan 8.230 nan 0.000 0.435 29 N N -0.383 118.316 118.700 -0.001 0.000 2.494 29 N HA 0.014 4.754 4.740 0.000 0.000 0.182 29 N C 1.607 177.116 175.510 -0.001 0.000 1.076 29 N CA 1.024 54.074 53.050 -0.001 0.000 0.908 29 N CB 0.022 38.509 38.487 -0.000 0.000 0.967 29 N HN 0.534 nan 8.380 nan 0.000 0.449 30 A N 0.800 123.619 122.820 -0.001 0.000 1.924 30 A HA 0.101 4.421 4.320 0.000 0.000 0.211 30 A C 2.189 179.772 177.584 -0.002 0.000 1.198 30 A CA 0.259 52.295 52.037 -0.002 0.000 0.657 30 A CB -0.048 18.950 19.000 -0.002 0.000 0.852 30 A HN 0.079 nan 8.150 nan 0.000 0.454 31 R N 0.014 120.513 120.500 -0.002 0.000 2.091 31 R HA -0.124 4.216 4.340 0.000 0.000 0.238 31 R C 2.439 178.738 176.300 -0.001 0.000 1.136 31 R CA 1.294 57.393 56.100 -0.002 0.000 0.959 31 R CB -0.476 29.823 30.300 -0.002 0.000 0.856 31 R HN 0.495 nan 8.270 nan 0.000 0.437 32 A N 0.707 123.526 122.820 -0.001 0.000 1.883 32 A HA -0.158 4.162 4.320 0.000 0.000 0.217 32 A C 2.373 179.957 177.584 -0.001 0.000 1.186 32 A CA 1.724 53.761 52.037 -0.001 0.000 0.624 32 A CB -0.704 18.296 19.000 -0.001 0.000 0.822 32 A HN 0.138 nan 8.150 nan 0.000 0.444 33 V N -0.072 119.841 119.914 -0.001 0.000 2.343 33 V HA -0.320 3.800 4.120 0.000 0.000 0.247 33 V C 2.719 178.813 176.094 -0.001 0.000 1.051 33 V CA 2.380 64.680 62.300 -0.001 0.000 1.036 33 V CB -0.802 31.020 31.823 -0.001 0.000 0.654 33 V HN 0.791 nan 8.190 nan 0.000 0.451 34 Q N -0.225 119.574 119.800 -0.001 0.000 2.167 34 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 34 Q C 2.147 178.146 176.000 -0.001 0.000 0.970 34 Q CA 1.452 57.254 55.803 -0.001 0.000 0.855 34 Q CB -0.233 28.504 28.738 -0.002 0.000 0.911 34 Q HN 0.645 nan 8.270 nan 0.000 0.438 35 A N 0.158 122.977 122.820 -0.001 0.000 2.067 35 A HA 0.093 4.413 4.320 0.000 0.000 0.219 35 A C 1.669 179.253 177.584 -0.001 0.000 1.158 35 A CA 1.188 53.224 52.037 -0.001 0.000 0.661 35 A CB -0.247 18.752 19.000 -0.001 0.000 0.801 35 A HN 0.402 nan 8.150 nan 0.000 0.452 36 A N -0.882 121.938 122.820 -0.001 0.000 2.842 36 A HA 0.493 4.813 4.320 0.000 0.000 0.298 36 A C 1.180 178.763 177.584 -0.001 0.000 1.293 36 A CA 0.417 52.453 52.037 -0.001 0.000 0.959 36 A CB -1.281 17.718 19.000 -0.001 0.000 1.119 36 A HN 1.766 nan 8.150 nan 0.000 0.564 37 G N 0.014 108.813 108.800 -0.001 0.000 2.359 37 G HA2 0.026 3.986 3.960 0.000 0.000 0.298 37 G HA3 0.026 3.986 3.960 0.000 0.000 0.298 37 G C 0.639 175.538 174.900 -0.001 0.000 1.030 37 G CA 0.167 45.267 45.100 -0.001 0.000 1.149 37 G HN 1.519 nan 8.290 nan 0.000 0.512 38 G N -0.664 108.135 108.800 -0.001 0.000 2.225 38 G HA2 0.548 4.508 3.960 0.000 0.000 0.245 38 G HA3 0.548 4.508 3.960 0.000 0.000 0.245 38 G C 0.998 175.898 174.900 -0.001 0.000 1.249 38 G CA 0.717 45.817 45.100 -0.001 0.000 0.919 38 G HN 1.583 nan 8.290 nan 0.000 0.486 39 A N 4.168 126.988 122.820 -0.001 0.000 1.993 39 A HA 0.358 4.678 4.320 0.000 0.000 0.202 39 A C 0.083 177.666 177.584 -0.000 0.000 1.461 39 A CA 0.339 52.376 52.037 -0.000 0.000 0.824 39 A CB -0.243 18.757 19.000 -0.000 0.000 1.024 39 A HN 0.565 nan 8.150 nan 0.000 0.507 40 P HA 0.083 nan 4.420 nan 0.000 0.269 40 P C -0.168 177.132 177.300 -0.000 0.000 1.461 40 P CA 0.139 63.239 63.100 -0.000 0.000 0.809 40 P CB -0.362 31.338 31.700 -0.000 0.000 1.503 41 E N 1.007 121.206 120.200 -0.001 0.000 2.585 41 E HA 0.143 4.493 4.350 0.000 0.000 0.256 41 E C 0.294 176.894 176.600 -0.001 0.000 1.383 41 E CA 0.022 56.421 56.400 -0.001 0.000 1.029 41 E CB 0.177 29.876 29.700 -0.001 0.000 1.044 41 E HN 0.071 nan 8.360 nan 0.000 0.595 42 N N 0.258 118.957 118.700 -0.002 0.000 2.884 42 N HA 0.112 4.852 4.740 0.000 0.000 0.211 42 N C -2.444 173.064 175.510 -0.003 0.000 1.442 42 N CA -0.592 52.457 53.050 -0.002 0.000 0.757 42 N CB 1.206 39.692 38.487 -0.002 0.000 1.461 42 N HN 0.131 nan 8.380 nan 0.000 0.557 43 P HA -0.129 nan 4.420 nan 0.000 0.219 43 P C 1.323 178.620 177.300 -0.005 0.000 1.145 43 P CA 1.233 64.331 63.100 -0.004 0.000 0.813 43 P CB 0.293 31.991 31.700 -0.003 0.000 0.771 44 G N -1.510 107.286 108.800 -0.005 0.000 2.683 44 G HA2 -0.107 3.853 3.960 0.000 0.000 0.213 44 G HA3 -0.107 3.853 3.960 0.000 0.000 0.213 44 G C 1.636 176.531 174.900 -0.009 0.000 1.142 44 G CA 0.016 45.111 45.100 -0.007 0.000 0.793 44 G HN 0.224 nan 8.290 nan 0.000 0.534 45 R N -0.278 120.217 120.500 -0.008 0.000 2.175 45 R HA 0.306 4.646 4.340 0.000 0.000 0.202 45 R C 2.154 178.449 176.300 -0.009 0.000 1.018 45 R CA 0.022 56.117 56.100 -0.009 0.000 1.029 45 R CB -0.127 30.169 30.300 -0.006 0.000 0.959 45 R HN 0.338 nan 8.270 nan 0.000 0.480 46 I N 1.275 121.840 120.570 -0.007 0.000 2.567 46 I HA -0.241 3.929 4.170 0.000 0.000 0.257 46 I C 2.055 178.167 176.117 -0.009 0.000 1.184 46 I CA 1.308 62.604 61.300 -0.007 0.000 1.451 46 I CB 0.037 38.034 38.000 -0.005 0.000 1.089 46 I HN 0.122 nan 8.210 nan 0.000 0.441 47 K N 0.456 120.850 120.400 -0.010 0.000 2.076 47 K HA -0.142 4.178 4.320 0.000 0.000 0.204 47 K C 1.897 178.488 176.600 -0.015 0.000 1.051 47 K CA 0.972 57.253 56.287 -0.011 0.000 0.949 47 K CB 0.064 32.557 32.500 -0.011 0.000 0.726 47 K HN 0.244 nan 8.250 nan 0.000 0.443 48 E N 1.261 121.450 120.200 -0.018 0.000 2.051 48 E HA -0.193 4.157 4.350 0.000 0.000 0.192 48 E C 2.154 178.740 176.600 -0.022 0.000 0.991 48 E CA 0.919 57.304 56.400 -0.024 0.000 0.799 48 E CB -0.334 29.350 29.700 -0.027 0.000 0.748 48 E HN 0.335 nan 8.360 nan 0.000 0.449 49 L N 0.579 121.793 121.223 -0.016 0.000 2.043 49 L HA -0.230 4.110 4.340 0.000 0.000 0.212 49 L C 2.716 179.578 176.870 -0.012 0.000 1.075 49 L CA 1.458 56.291 54.840 -0.013 0.000 0.752 49 L CB -0.291 41.763 42.059 -0.009 0.000 0.891 49 L HN 0.075 nan 8.230 nan 0.000 0.432 50 R N -0.390 120.103 120.500 -0.012 0.000 2.096 50 R HA -0.154 4.186 4.340 0.000 0.000 0.235 50 R C 2.329 178.622 176.300 -0.013 0.000 1.127 50 R CA 1.182 57.275 56.100 -0.011 0.000 0.968 50 R CB -0.178 30.117 30.300 -0.009 0.000 0.861 50 R HN 0.350 nan 8.270 nan 0.000 0.440 51 K N 0.263 120.653 120.400 -0.017 0.000 2.025 51 K HA -0.046 4.274 4.320 0.000 0.000 0.207 51 K C 2.189 178.776 176.600 -0.022 0.000 1.049 51 K CA 1.230 57.505 56.287 -0.020 0.000 0.933 51 K CB -0.109 32.375 32.500 -0.027 0.000 0.714 51 K HN 0.118 nan 8.250 nan 0.000 0.438 52 A N 1.616 124.421 122.820 -0.024 0.000 1.902 52 A HA -0.158 4.162 4.320 0.000 0.000 0.217 52 A C 2.068 179.644 177.584 -0.014 0.000 1.181 52 A CA 1.355 53.378 52.037 -0.023 0.000 0.623 52 A CB -0.669 18.317 19.000 -0.023 0.000 0.818 52 A HN 0.210 nan 8.150 nan 0.000 0.443 53 I N -0.293 120.270 120.570 -0.011 0.000 2.423 53 I HA -0.285 3.885 4.170 0.000 0.000 0.254 53 I C 2.797 178.911 176.117 -0.007 0.000 1.151 53 I CA 0.888 62.184 61.300 -0.007 0.000 1.421 53 I CB -0.264 37.732 38.000 -0.006 0.000 1.079 53 I HN 0.389 nan 8.210 nan 0.000 0.431 54 A N 0.934 123.749 122.820 -0.009 0.000 1.874 54 A HA -0.111 4.209 4.320 0.000 0.000 0.214 54 A C 2.403 179.983 177.584 -0.007 0.000 1.189 54 A CA 0.892 52.925 52.037 -0.007 0.000 0.615 54 A CB -0.416 18.579 19.000 -0.009 0.000 0.830 54 A HN 0.244 nan 8.150 nan 0.000 0.443 55 R N -0.291 120.204 120.500 -0.009 0.000 2.103 55 R HA -0.124 4.216 4.340 0.000 0.000 0.242 55 R C 1.969 178.267 176.300 -0.003 0.000 1.142 55 R CA 1.764 57.860 56.100 -0.007 0.000 0.960 55 R CB -0.595 29.698 30.300 -0.012 0.000 0.858 55 R HN 0.577 nan 8.270 nan 0.000 0.439 56 I N 0.871 121.439 120.570 -0.002 0.000 2.202 56 I HA -0.270 3.900 4.170 0.000 0.000 0.242 56 I C 2.193 178.311 176.117 0.000 0.000 1.091 56 I CA 1.402 62.703 61.300 0.001 0.000 1.368 56 I CB -0.265 37.735 38.000 0.001 0.000 1.058 56 I HN 0.132 nan 8.210 nan 0.000 0.410 57 K N 0.296 120.695 120.400 -0.001 0.000 2.097 57 K HA -0.133 4.187 4.320 0.000 0.000 0.206 57 K C 2.102 178.702 176.600 -0.000 0.000 1.049 57 K CA 1.851 58.138 56.287 -0.001 0.000 0.933 57 K CB -0.268 32.231 32.500 -0.002 0.000 0.717 57 K HN 0.340 nan 8.250 nan 0.000 0.442 58 T N 1.777 116.331 114.554 -0.001 0.000 2.737 58 T HA -0.080 4.270 4.350 0.000 0.000 0.265 58 T C 1.847 176.548 174.700 0.001 0.000 1.038 58 T CA 0.897 62.996 62.100 -0.000 0.000 1.144 58 T CB -0.064 68.804 68.868 -0.001 0.000 0.866 58 T HN 0.030 nan 8.240 nan 0.000 0.434 59 I N 1.830 122.401 120.570 0.002 0.000 2.179 59 I HA -0.155 4.015 4.170 0.000 0.000 0.242 59 I C 2.576 178.695 176.117 0.003 0.000 1.088 59 I CA 1.401 62.704 61.300 0.004 0.000 1.357 59 I CB -1.449 36.554 38.000 0.006 0.000 1.051 59 I HN 0.374 nan 8.210 nan 0.000 0.409 60 Q N 0.428 120.230 119.800 0.003 0.000 2.152 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 60 Q C 2.309 178.310 176.000 0.002 0.000 0.985 60 Q CA 1.782 57.586 55.803 0.002 0.000 0.863 60 Q CB -0.493 28.246 28.738 0.002 0.000 0.904 60 Q HN 0.652 nan 8.270 nan 0.000 0.422 61 G N 0.873 109.674 108.800 0.002 0.000 2.414 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 61 G C 1.048 175.949 174.900 0.002 0.000 1.188 61 G CA 0.771 45.872 45.100 0.001 0.000 0.783 61 G HN 0.312 nan 8.290 nan 0.000 0.537 62 E N 0.441 120.642 120.200 0.002 0.000 2.048 62 E HA -0.162 4.188 4.350 0.000 0.000 0.202 62 E C 2.357 178.958 176.600 0.003 0.000 1.021 62 E CA 1.276 57.677 56.400 0.003 0.000 0.825 62 E CB -0.093 29.609 29.700 0.003 0.000 0.756 62 E HN 0.296 nan 8.360 nan 0.000 0.454 63 E N -0.455 119.747 120.200 0.003 0.000 2.472 63 E HA -0.048 4.302 4.350 0.000 0.000 0.200 63 E C 0.851 177.453 176.600 0.002 0.000 1.046 63 E CA 0.822 57.224 56.400 0.003 0.000 0.871 63 E CB -0.064 29.638 29.700 0.004 0.000 0.806 63 E HN 0.432 nan 8.360 nan 0.000 0.533 64 G N 2.312 111.113 108.800 0.002 0.000 2.341 64 G HA2 -0.233 3.727 3.960 0.000 0.000 0.278 64 G HA3 -0.233 3.727 3.960 0.000 0.000 0.278 64 G C -0.432 174.469 174.900 0.002 0.000 1.111 64 G CA 0.299 45.400 45.100 0.002 0.000 0.982 64 G HN 0.249 nan 8.290 nan 0.000 0.502 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000