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 2c7n_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.105 121.795 119.800 -0.184 0.000 2.241 2 Q HA 0.838 5.178 4.340 0.000 0.000 0.254 2 Q C -0.992 174.726 176.000 -0.469 0.000 0.917 2 Q CA -0.786 54.829 55.803 -0.312 0.000 0.919 2 Q CB 2.322 30.857 28.738 -0.338 0.000 1.237 2 Q HN 0.671 nan 8.270 nan 0.000 0.434 3 I N -1.897 118.371 120.570 -0.503 0.000 3.002 3 I HA 0.654 4.824 4.170 0.000 0.000 0.310 3 I C -1.295 174.464 176.117 -0.595 0.000 1.087 3 I CA -1.101 59.877 61.300 -0.536 0.000 1.017 3 I CB 1.655 39.497 38.000 -0.262 0.000 1.226 3 I HN 0.317 nan 8.210 nan 0.000 0.443 4 F N 2.739 122.674 119.950 -0.026 0.000 2.520 4 F HA 0.676 5.203 4.527 0.000 0.000 0.322 4 F C -0.371 175.400 175.800 -0.048 0.000 1.103 4 F CA -0.980 57.001 58.000 -0.032 0.000 0.926 4 F CB 2.178 41.163 39.000 -0.024 0.000 1.154 4 F HN 0.124 nan 8.300 nan 0.000 0.453 5 V N 3.342 123.327 119.914 0.119 0.000 2.407 5 V HA 0.375 4.495 4.120 0.000 0.000 0.291 5 V C -0.320 175.752 176.094 -0.036 0.000 1.018 5 V CA -1.202 61.108 62.300 0.017 0.000 0.842 5 V CB 1.496 33.321 31.823 0.004 0.000 0.996 5 V HN 0.609 nan 8.190 nan 0.000 0.426 6 K N 3.053 123.350 120.400 -0.171 0.000 2.201 6 K HA 0.572 4.892 4.320 0.000 0.000 0.278 6 K C 0.342 176.855 176.600 -0.144 0.000 1.027 6 K CA -0.350 55.796 56.287 -0.236 0.000 0.909 6 K CB 1.725 33.909 32.500 -0.526 0.000 1.062 6 K HN 0.858 nan 8.250 nan 0.000 0.465 7 T N -0.774 113.754 114.554 -0.044 0.000 2.944 7 T HA 0.316 4.666 4.350 0.000 0.000 0.284 7 T C 1.124 175.853 174.700 0.048 0.000 1.010 7 T CA -0.918 61.190 62.100 0.014 0.000 1.025 7 T CB 0.667 69.541 68.868 0.010 0.000 1.079 7 T HN 0.450 nan 8.240 nan 0.000 0.516 8 L N 1.017 122.278 121.223 0.063 0.000 2.599 8 L HA 0.104 4.444 4.340 0.000 0.000 0.230 8 L C 2.311 179.203 176.870 0.036 0.000 1.141 8 L CA 0.663 55.541 54.840 0.063 0.000 0.877 8 L CB -0.613 41.479 42.059 0.054 0.000 1.009 8 L HN 0.950 nan 8.230 nan 0.000 0.447 9 T N -3.947 110.623 114.554 0.026 0.000 3.144 9 T HA 0.284 4.634 4.350 0.000 0.000 0.249 9 T C 1.355 176.062 174.700 0.011 0.000 1.089 9 T CA 0.373 62.482 62.100 0.016 0.000 0.989 9 T CB 0.529 69.404 68.868 0.012 0.000 0.992 9 T HN 0.402 nan 8.240 nan 0.000 0.540 10 G N 1.280 110.087 108.800 0.012 0.000 2.132 10 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 10 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 10 G C -0.159 174.737 174.900 -0.007 0.000 0.989 10 G CA 0.136 45.238 45.100 0.004 0.000 0.676 10 G HN 0.826 nan 8.290 nan 0.000 0.522 11 K N 0.381 120.777 120.400 -0.007 0.000 2.123 11 K HA 0.655 4.975 4.320 0.000 0.000 0.259 11 K C -0.656 175.932 176.600 -0.021 0.000 0.960 11 K CA -0.368 55.912 56.287 -0.010 0.000 0.872 11 K CB 1.065 33.563 32.500 -0.002 0.000 1.079 11 K HN -0.000 nan 8.250 nan 0.000 0.440 12 T N 4.537 119.080 114.554 -0.018 0.000 2.786 12 T HA 0.375 4.725 4.350 0.000 0.000 0.283 12 T C -0.575 174.147 174.700 0.036 0.000 0.992 12 T CA -0.692 61.402 62.100 -0.009 0.000 0.954 12 T CB 0.413 69.248 68.868 -0.054 0.000 0.934 12 T HN 0.333 nan 8.240 nan 0.000 0.440 13 I N 4.419 125.021 120.570 0.053 0.000 2.331 13 I HA 0.296 4.466 4.170 0.000 0.000 0.292 13 I C 1.099 177.284 176.117 0.114 0.000 0.998 13 I CA -0.997 60.338 61.300 0.059 0.000 1.267 13 I CB 0.623 38.640 38.000 0.028 0.000 1.386 13 I HN 0.630 nan 8.210 nan 0.000 0.476 14 T N 5.842 120.467 114.554 0.118 0.000 2.767 14 T HA 0.786 5.136 4.350 0.000 0.000 0.284 14 T C -0.288 174.408 174.700 -0.008 0.000 0.973 14 T CA -0.733 61.435 62.100 0.113 0.000 0.996 14 T CB 1.092 70.075 68.868 0.191 0.000 0.927 14 T HN 0.328 nan 8.240 nan 0.000 0.456 15 L N 1.781 122.950 121.223 -0.089 0.000 2.342 15 L HA 0.648 4.988 4.340 0.000 0.000 0.271 15 L C 0.038 176.836 176.870 -0.120 0.000 1.008 15 L CA -1.238 53.550 54.840 -0.088 0.000 0.818 15 L CB 1.895 43.907 42.059 -0.078 0.000 1.296 15 L HN 0.584 nan 8.230 nan 0.000 0.427 16 E N 2.406 122.557 120.200 -0.082 0.000 2.130 16 E HA 0.495 4.845 4.350 0.000 0.000 0.284 16 E C -0.976 175.581 176.600 -0.072 0.000 1.018 16 E CA -0.404 55.949 56.400 -0.078 0.000 0.817 16 E CB 1.143 30.812 29.700 -0.052 0.000 1.078 16 E HN 0.391 nan 8.360 nan 0.000 0.396 17 V N 0.929 120.794 119.914 -0.083 0.000 3.167 17 V HA 0.730 4.850 4.120 0.000 0.000 0.310 17 V C -0.690 175.365 176.094 -0.064 0.000 1.207 17 V CA -1.004 61.253 62.300 -0.072 0.000 1.059 17 V CB 2.167 33.938 31.823 -0.086 0.000 1.079 17 V HN 0.464 nan 8.190 nan 0.000 0.446 18 E N 0.848 121.016 120.200 -0.052 0.000 2.263 18 E HA 0.546 4.896 4.350 0.000 0.000 0.264 18 E C -2.334 174.238 176.600 -0.047 0.000 0.923 18 E CA -2.457 53.916 56.400 -0.046 0.000 0.802 18 E CB 1.949 31.629 29.700 -0.033 0.000 1.228 18 E HN 0.512 nan 8.360 nan 0.000 0.417 19 P HA -0.109 nan 4.420 nan 0.000 0.222 19 P C 0.926 178.208 177.300 -0.030 0.000 1.147 19 P CA 1.143 64.218 63.100 -0.042 0.000 0.790 19 P CB 0.257 31.935 31.700 -0.037 0.000 0.780 20 S N -2.592 113.093 115.700 -0.026 0.000 2.562 20 S HA 0.000 4.470 4.470 0.000 0.000 0.221 20 S C 0.667 175.259 174.600 -0.015 0.000 0.975 20 S CA -0.082 58.107 58.200 -0.019 0.000 0.918 20 S CB -0.990 62.200 63.200 -0.018 0.000 0.772 20 S HN 0.023 nan 8.310 nan 0.000 0.531 21 D N 3.663 124.052 120.400 -0.019 0.000 2.488 21 D HA 0.199 4.839 4.640 0.000 0.000 0.238 21 D C 0.748 177.047 176.300 -0.002 0.000 1.138 21 D CA 0.689 54.680 54.000 -0.016 0.000 0.873 21 D CB 0.950 41.733 40.800 -0.027 0.000 1.183 21 D HN 0.500 nan 8.370 nan 0.000 0.458 22 T N -0.410 114.146 114.554 0.003 0.000 2.849 22 T HA 0.212 4.562 4.350 0.000 0.000 0.284 22 T C 1.528 176.240 174.700 0.021 0.000 1.004 22 T CA -0.748 61.363 62.100 0.019 0.000 1.021 22 T CB 0.747 69.625 68.868 0.016 0.000 1.013 22 T HN 0.123 nan 8.240 nan 0.000 0.527 23 I N 0.609 121.203 120.570 0.041 0.000 2.454 23 I HA -0.032 4.138 4.170 0.000 0.000 0.254 23 I C 2.621 178.741 176.117 0.006 0.000 1.156 23 I CA 1.238 62.551 61.300 0.022 0.000 1.433 23 I CB -0.745 37.278 38.000 0.037 0.000 1.082 23 I HN 0.905 nan 8.210 nan 0.000 0.432 24 E N 0.419 120.627 120.200 0.013 0.000 2.047 24 E HA -0.227 4.123 4.350 0.000 0.000 0.191 24 E C 1.927 178.527 176.600 -0.001 0.000 0.987 24 E CA 1.142 57.546 56.400 0.006 0.000 0.799 24 E CB 0.031 29.736 29.700 0.009 0.000 0.752 24 E HN 0.473 nan 8.360 nan 0.000 0.449 25 N N 0.273 118.972 118.700 -0.002 0.000 2.149 25 N HA -0.154 4.586 4.740 0.000 0.000 0.188 25 N C 1.939 177.440 175.510 -0.014 0.000 1.019 25 N CA 1.157 54.203 53.050 -0.008 0.000 0.857 25 N CB -0.283 38.198 38.487 -0.011 0.000 0.997 25 N HN 0.082 nan 8.380 nan 0.000 0.426 26 V N 1.797 121.701 119.914 -0.017 0.000 2.307 26 V HA -0.198 3.922 4.120 0.000 0.000 0.245 26 V C 2.218 178.300 176.094 -0.021 0.000 1.045 26 V CA 1.500 63.785 62.300 -0.026 0.000 1.024 26 V CB -0.411 31.390 31.823 -0.037 0.000 0.651 26 V HN 0.283 nan 8.190 nan 0.000 0.449 27 K N 0.365 120.756 120.400 -0.016 0.000 2.113 27 K HA -0.194 4.126 4.320 0.000 0.000 0.208 27 K C 2.281 178.876 176.600 -0.008 0.000 1.047 27 K CA 1.577 57.858 56.287 -0.011 0.000 0.928 27 K CB -0.451 32.045 32.500 -0.007 0.000 0.716 27 K HN 0.493 nan 8.250 nan 0.000 0.446 28 A N 1.958 124.774 122.820 -0.008 0.000 1.877 28 A HA -0.181 4.139 4.320 0.000 0.000 0.216 28 A C 1.901 179.479 177.584 -0.009 0.000 1.186 28 A CA 1.369 53.401 52.037 -0.007 0.000 0.620 28 A CB -0.235 18.761 19.000 -0.006 0.000 0.822 28 A HN 0.105 nan 8.150 nan 0.000 0.443 29 K N -0.195 120.197 120.400 -0.013 0.000 2.044 29 K HA -0.162 4.158 4.320 0.000 0.000 0.210 29 K C 1.885 178.477 176.600 -0.013 0.000 1.049 29 K CA 1.702 57.980 56.287 -0.016 0.000 0.927 29 K CB -0.630 31.856 32.500 -0.024 0.000 0.713 29 K HN 0.617 nan 8.250 nan 0.000 0.443 30 I N 1.175 121.738 120.570 -0.012 0.000 2.226 30 I HA -0.295 3.875 4.170 0.000 0.000 0.245 30 I C 2.901 179.015 176.117 -0.004 0.000 1.100 30 I CA 1.204 62.500 61.300 -0.008 0.000 1.374 30 I CB -0.323 37.672 38.000 -0.007 0.000 1.057 30 I HN 0.291 nan 8.210 nan 0.000 0.413 31 Q N 0.795 120.592 119.800 -0.004 0.000 2.124 31 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 31 Q C 1.673 177.671 176.000 -0.002 0.000 0.977 31 Q CA 1.773 57.574 55.803 -0.002 0.000 0.850 31 Q CB 0.043 28.779 28.738 -0.002 0.000 0.901 31 Q HN 0.483 nan 8.270 nan 0.000 0.429 32 D N 0.326 120.724 120.400 -0.004 0.000 2.097 32 D HA -0.155 4.485 4.640 0.000 0.000 0.195 32 D C 1.616 177.915 176.300 -0.002 0.000 0.989 32 D CA 1.182 55.180 54.000 -0.004 0.000 0.827 32 D CB -0.082 40.714 40.800 -0.006 0.000 0.966 32 D HN 0.196 nan 8.370 nan 0.000 0.456 33 K N -0.124 120.275 120.400 -0.002 0.000 2.296 33 K HA -0.040 4.280 4.320 0.000 0.000 0.200 33 K C 1.181 177.783 176.600 0.002 0.000 1.048 33 K CA 0.714 57.001 56.287 0.000 0.000 0.966 33 K CB 0.482 32.982 32.500 0.001 0.000 0.754 33 K HN 0.032 nan 8.250 nan 0.000 0.466 34 E N -2.321 117.880 120.200 0.001 0.000 3.980 34 E HA 0.288 4.638 4.350 0.000 0.000 0.275 34 E C 0.153 176.754 176.600 0.001 0.000 0.939 34 E CA 0.153 56.554 56.400 0.002 0.000 1.170 34 E CB 1.212 30.914 29.700 0.003 0.000 2.606 34 E HN 0.097 nan 8.360 nan 0.000 0.510 35 G N 0.262 109.063 108.800 0.002 0.000 4.983 35 G HA2 0.158 4.118 3.960 0.000 0.000 0.209 35 G HA3 0.158 4.118 3.960 0.000 0.000 0.209 35 G C -0.785 174.116 174.900 0.002 0.000 0.863 35 G CA -0.440 44.661 45.100 0.002 0.000 0.793 35 G HN 0.089 nan 8.290 nan 0.000 0.341 36 I N 1.905 122.477 120.570 0.002 0.000 2.337 36 I HA 0.283 4.453 4.170 0.000 0.000 0.291 36 I C -2.286 173.832 176.117 0.002 0.000 1.046 36 I CA -3.037 58.264 61.300 0.003 0.000 1.324 36 I CB 0.506 38.508 38.000 0.003 0.000 1.409 36 I HN -0.136 nan 8.210 nan 0.000 0.494 37 P HA 0.057 nan 4.420 nan 0.000 0.262 37 P C -1.800 175.501 177.300 0.002 0.000 1.182 37 P CA -0.704 62.397 63.100 0.002 0.000 0.761 37 P CB 0.058 31.759 31.700 0.002 0.000 0.795 38 P HA -0.271 nan 4.420 nan 0.000 0.219 38 P C 0.897 178.198 177.300 0.002 0.000 1.153 38 P CA 1.812 64.913 63.100 0.001 0.000 0.865 38 P CB -0.252 31.448 31.700 0.001 0.000 0.788 39 D N -0.671 119.731 120.400 0.003 0.000 2.348 39 D HA -0.170 4.470 4.640 0.000 0.000 0.216 39 D C 1.508 177.811 176.300 0.004 0.000 0.970 39 D CA 0.763 54.766 54.000 0.004 0.000 0.889 39 D CB -1.177 39.626 40.800 0.004 0.000 0.912 39 D HN 0.369 nan 8.370 nan 0.000 0.524 40 Q N -0.323 119.479 119.800 0.004 0.000 2.220 40 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 40 Q C -0.254 175.749 176.000 0.006 0.000 0.865 40 Q CA -0.328 55.478 55.803 0.005 0.000 0.960 40 Q CB 0.042 28.784 28.738 0.005 0.000 1.097 40 Q HN 0.257 nan 8.270 nan 0.000 0.493 41 Q N 1.512 121.314 119.800 0.004 0.000 2.278 41 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 41 Q C -0.902 175.100 176.000 0.003 0.000 0.928 41 Q CA -0.339 55.467 55.803 0.004 0.000 0.932 41 Q CB 1.614 30.353 28.738 0.001 0.000 1.221 41 Q HN 0.140 nan 8.270 nan 0.000 0.434 42 R N 2.937 123.441 120.500 0.006 0.000 2.275 42 R HA 0.385 4.725 4.340 0.000 0.000 0.326 42 R C -0.808 175.496 176.300 0.007 0.000 0.973 42 R CA -0.459 55.643 56.100 0.004 0.000 0.854 42 R CB 0.879 31.183 30.300 0.008 0.000 1.156 42 R HN 0.458 nan 8.270 nan 0.000 0.487 43 L N 4.553 125.770 121.223 -0.010 0.000 2.292 43 L HA 0.422 4.762 4.340 0.000 0.000 0.284 43 L C -0.264 176.599 176.870 -0.011 0.000 1.065 43 L CA -0.710 54.125 54.840 -0.009 0.000 0.806 43 L CB 0.995 43.029 42.059 -0.042 0.000 1.175 43 L HN 0.378 nan 8.230 nan 0.000 0.431 44 I N 3.632 124.232 120.570 0.050 0.000 2.474 44 I HA 0.451 4.621 4.170 0.000 0.000 0.294 44 I C -0.816 175.406 176.117 0.174 0.000 1.005 44 I CA -0.086 61.255 61.300 0.068 0.000 1.113 44 I CB 1.753 39.793 38.000 0.067 0.000 1.289 44 I HN 0.266 nan 8.210 nan 0.000 0.436 45 F N 5.727 125.643 119.950 -0.056 0.000 2.588 45 F HA 0.632 5.158 4.527 -0.000 0.000 0.314 45 F C 0.430 176.235 175.800 0.009 0.000 1.134 45 F CA -0.619 57.373 58.000 -0.013 0.000 0.961 45 F CB 1.759 40.735 39.000 -0.040 0.000 1.239 45 F HN 0.654 nan 8.300 nan 0.000 0.448 46 A N 3.766 126.202 122.820 -0.639 0.000 2.640 46 A HA 0.158 4.478 4.320 0.000 0.000 0.300 46 A C 1.610 179.097 177.584 -0.161 0.000 1.499 46 A CA 1.654 53.403 52.037 -0.479 0.000 0.759 46 A CB -2.148 16.532 19.000 -0.533 0.000 1.048 46 A HN 2.739 nan 8.150 nan 0.000 0.450 47 G N -2.220 106.511 108.800 -0.115 0.000 2.179 47 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 47 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 47 G C 0.055 174.949 174.900 -0.010 0.000 0.977 47 G CA 1.306 46.372 45.100 -0.057 0.000 0.641 47 G HN 1.260 nan 8.290 nan 0.000 0.533 48 K N 0.154 120.564 120.400 0.016 0.000 2.324 48 K HA 0.591 4.911 4.320 0.000 0.000 0.253 48 K C 0.045 176.646 176.600 0.002 0.000 0.932 48 K CA -0.532 55.785 56.287 0.049 0.000 0.799 48 K CB 1.696 34.281 32.500 0.143 0.000 1.154 48 K HN 0.231 nan 8.250 nan 0.000 0.425 49 Q N 3.131 122.931 119.800 -0.001 0.000 2.286 49 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 49 Q C -0.859 175.086 176.000 -0.091 0.000 0.941 49 Q CA -0.449 55.333 55.803 -0.035 0.000 0.912 49 Q CB 0.598 29.332 28.738 -0.005 0.000 1.192 49 Q HN 0.490 nan 8.270 nan 0.000 0.410 50 L N 3.464 124.568 121.223 -0.198 0.000 2.349 50 L HA 0.296 4.636 4.340 0.000 0.000 0.275 50 L C 0.039 176.856 176.870 -0.088 0.000 1.115 50 L CA -0.130 54.483 54.840 -0.377 0.000 0.820 50 L CB 0.781 42.525 42.059 -0.526 0.000 1.135 50 L HN 0.565 nan 8.230 nan 0.000 0.445 51 E N 1.774 122.025 120.200 0.086 0.000 2.146 51 E HA 0.043 4.393 4.350 0.000 0.000 0.282 51 E C -0.147 176.521 176.600 0.113 0.000 0.989 51 E CA -0.611 55.864 56.400 0.126 0.000 0.799 51 E CB 1.563 31.375 29.700 0.186 0.000 1.088 51 E HN 0.521 nan 8.360 nan 0.000 0.397 52 D N 3.159 123.596 120.400 0.061 0.000 2.248 52 D HA -0.209 4.431 4.640 0.000 0.000 0.189 52 D C 1.789 178.122 176.300 0.056 0.000 1.011 52 D CA 1.808 55.836 54.000 0.047 0.000 0.868 52 D CB -0.205 40.612 40.800 0.029 0.000 0.931 52 D HN 0.722 nan 8.370 nan 0.000 0.449 53 G N -0.120 108.714 108.800 0.056 0.000 2.776 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.209 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.209 53 G C 0.757 175.686 174.900 0.049 0.000 1.145 53 G CA 0.123 45.249 45.100 0.044 0.000 0.791 53 G HN 0.069 nan 8.290 nan 0.000 0.530 54 R N -0.071 120.483 120.500 0.090 0.000 2.700 54 R HA 0.551 4.891 4.340 0.000 0.000 0.253 54 R C 0.365 176.730 176.300 0.108 0.000 1.091 54 R CA -0.328 55.824 56.100 0.088 0.000 1.104 54 R CB 0.042 30.419 30.300 0.129 0.000 1.202 54 R HN 0.158 nan 8.270 nan 0.000 0.532 55 T N -2.986 111.609 114.554 0.067 0.000 2.949 55 T HA 0.397 4.747 4.350 0.000 0.000 0.287 55 T C 1.585 176.357 174.700 0.120 0.000 1.034 55 T CA -0.884 61.253 62.100 0.062 0.000 1.018 55 T CB 0.857 69.730 68.868 0.008 0.000 1.135 55 T HN 0.362 nan 8.240 nan 0.000 0.532 56 L N 1.097 122.359 121.223 0.065 0.000 2.083 56 L HA -0.078 4.262 4.340 0.000 0.000 0.209 56 L C 3.178 180.065 176.870 0.027 0.000 1.083 56 L CA 1.671 56.539 54.840 0.046 0.000 0.752 56 L CB -0.784 41.245 42.059 -0.050 0.000 0.899 56 L HN 0.950 nan 8.230 nan 0.000 0.433 57 S N -0.892 114.803 115.700 -0.009 0.000 2.383 57 S HA -0.226 4.244 4.470 0.000 0.000 0.229 57 S C 1.559 176.132 174.600 -0.045 0.000 1.030 57 S CA 1.412 59.596 58.200 -0.027 0.000 1.002 57 S CB -0.537 62.645 63.200 -0.030 0.000 0.829 57 S HN 0.380 nan 8.310 nan 0.000 0.467 58 D N 0.462 120.805 120.400 -0.094 0.000 2.311 58 D HA -0.058 4.582 4.640 0.000 0.000 0.212 58 D C 0.580 176.651 176.300 -0.381 0.000 0.972 58 D CA 1.029 54.874 54.000 -0.258 0.000 0.887 58 D CB -0.246 40.313 40.800 -0.402 0.000 0.915 58 D HN 0.644 nan 8.370 nan 0.000 0.497 59 Y N -0.356 119.944 120.300 -0.001 0.000 2.531 59 Y HA 0.190 4.740 4.550 0.000 0.000 0.249 59 Y C 0.828 176.777 175.900 0.081 0.000 1.168 59 Y CA -0.480 57.651 58.100 0.052 0.000 1.226 59 Y CB -0.138 38.341 38.460 0.031 0.000 1.177 59 Y HN -0.106 nan 8.280 nan 0.000 0.527 60 N N 0.837 119.605 118.700 0.114 0.000 2.714 60 N HA -0.240 4.500 4.740 0.000 0.000 0.250 60 N C -0.605 174.906 175.510 0.002 0.000 1.117 60 N CA -0.007 53.100 53.050 0.094 0.000 0.719 60 N CB -0.846 37.744 38.487 0.171 0.000 1.081 60 N HN 0.280 nan 8.380 nan 0.000 0.557 61 I N 1.779 122.218 120.570 -0.220 0.000 2.587 61 I HA -0.038 4.132 4.170 0.000 0.000 0.284 61 I C 0.940 176.938 176.117 -0.198 0.000 1.134 61 I CA 0.820 61.840 61.300 -0.466 0.000 1.410 61 I CB 0.680 38.324 38.000 -0.593 0.000 1.392 61 I HN 0.172 nan 8.210 nan 0.000 0.545 62 Q N 5.751 125.471 119.800 -0.134 0.000 2.873 62 Q HA 0.383 4.723 4.340 0.000 0.000 0.297 62 Q C -0.594 175.364 176.000 -0.070 0.000 1.064 62 Q CA -1.292 54.473 55.803 -0.062 0.000 0.816 62 Q CB 1.312 30.048 28.738 -0.003 0.000 1.481 62 Q HN 0.414 nan 8.270 nan 0.000 0.488 63 K N 1.782 122.152 120.400 -0.050 0.000 2.550 63 K HA -0.129 4.191 4.320 0.000 0.000 0.280 63 K C -0.289 176.286 176.600 -0.041 0.000 0.987 63 K CA 0.549 56.799 56.287 -0.062 0.000 1.048 63 K CB 0.201 32.680 32.500 -0.035 0.000 0.879 63 K HN 0.682 nan 8.250 nan 0.000 0.491 64 E N -0.609 119.523 120.200 -0.114 0.000 3.065 64 E HA -0.188 4.162 4.350 0.000 0.000 0.277 64 E C -0.682 175.993 176.600 0.125 0.000 1.008 64 E CA 0.978 57.362 56.400 -0.028 0.000 0.864 64 E CB -2.250 27.566 29.700 0.194 0.000 1.439 64 E HN 0.685 nan 8.360 nan 0.000 0.445 65 S N 0.567 116.289 115.700 0.037 0.000 2.573 65 S HA 0.250 4.720 4.470 0.000 0.000 0.277 65 S C 0.451 175.175 174.600 0.208 0.000 1.346 65 S CA 0.322 58.604 58.200 0.136 0.000 1.034 65 S CB 0.955 64.123 63.200 -0.053 0.000 0.879 65 S HN 0.224 nan 8.310 nan 0.000 0.528 66 T N 3.453 118.221 114.554 0.356 0.000 2.809 66 T HA 0.512 4.862 4.350 0.000 0.000 0.284 66 T C -0.732 174.184 174.700 0.361 0.000 0.992 66 T CA -0.549 61.739 62.100 0.313 0.000 0.957 66 T CB 0.596 69.614 68.868 0.250 0.000 0.942 66 T HN 0.160 nan 8.240 nan 0.000 0.439 67 L N 2.616 123.972 121.223 0.223 0.000 2.365 67 L HA 0.614 4.954 4.340 0.000 0.000 0.267 67 L C -0.036 176.871 176.870 0.061 0.000 1.033 67 L CA -0.700 54.284 54.840 0.239 0.000 0.802 67 L CB 0.691 42.820 42.059 0.117 0.000 1.267 67 L HN 0.614 nan 8.230 nan 0.000 0.457 68 H N -0.044 119.083 119.070 0.094 0.000 2.524 68 H HA 0.666 5.222 4.556 -0.000 0.000 0.353 68 H C -1.134 174.214 175.328 0.033 0.000 1.136 68 H CA -0.585 55.495 56.048 0.053 0.000 1.193 68 H CB 1.872 31.653 29.762 0.033 0.000 1.558 68 H HN 0.349 nan 8.280 nan 0.000 0.515 69 L N 3.427 124.708 121.223 0.097 0.000 2.296 69 L HA 0.539 4.879 4.340 0.000 0.000 0.286 69 L C -1.303 175.608 176.870 0.068 0.000 1.023 69 L CA -0.520 54.356 54.840 0.061 0.000 0.812 69 L CB 1.093 43.169 42.059 0.027 0.000 1.223 69 L HN 0.435 nan 8.230 nan 0.000 0.421 70 V N 5.931 125.875 119.914 0.050 0.000 2.513 70 V HA 0.416 4.537 4.120 0.000 0.000 0.299 70 V C -0.337 175.772 176.094 0.023 0.000 1.035 70 V CA -0.676 61.647 62.300 0.037 0.000 0.889 70 V CB 1.760 33.601 31.823 0.030 0.000 0.988 70 V HN 0.617 nan 8.190 nan 0.000 0.440 71 L N 5.270 126.505 121.223 0.020 0.000 2.261 71 L HA 0.447 4.787 4.340 0.000 0.000 0.289 71 L C 0.626 177.502 176.870 0.011 0.000 1.059 71 L CA 0.292 55.140 54.840 0.014 0.000 0.816 71 L CB 0.633 42.700 42.059 0.013 0.000 1.191 71 L HN 0.574 nan 8.230 nan 0.000 0.431 72 R N 3.625 124.130 120.500 0.009 0.000 2.643 72 R HA 0.700 5.040 4.340 0.000 0.000 0.270 72 R C -0.668 175.636 176.300 0.006 0.000 1.061 72 R CA 0.595 56.700 56.100 0.007 0.000 1.107 72 R CB 0.528 30.832 30.300 0.007 0.000 0.999 72 R HN 0.557 nan 8.270 nan 0.000 0.460 73 L N 0.000 121.226 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 nan 54.840 nan 0.000 0.813 73 L CB 0.000 nan 42.059 nan 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502