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 3lvk_1_B DATA FIRST_RESID 4 DATA SEQUENCE LFSSPDHTLD ALGLRCPEPV MMVRKTVRNM QPGETLLIIA DDPATTRDIP DATA SEQUENCE GFCTFMEHEL VAKETDGLPY RYLIRK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.000 4 L C 0.000 176.849 176.870 -0.035 0.000 0.000 4 L CA 0.000 54.750 54.840 -0.150 0.000 0.000 4 L CB 0.000 42.020 42.059 -0.065 0.000 0.000 5 F N 1.307 121.260 119.950 0.004 0.000 2.848 5 F HA 0.541 5.035 4.527 -0.055 0.000 0.321 5 F C 1.253 177.055 175.800 0.003 0.000 1.281 5 F CA -0.168 57.835 58.000 0.005 0.000 1.209 5 F CB 0.312 39.312 39.000 0.000 0.000 1.152 5 F HN 0.552 nan 8.300 nan 0.000 0.521 6 S N -1.834 113.969 115.700 0.172 0.000 2.891 6 S HA 0.038 4.477 4.470 -0.053 0.000 0.247 6 S C 1.067 175.706 174.600 0.065 0.000 1.063 6 S CA -0.037 58.219 58.200 0.094 0.000 0.857 6 S CB 0.349 63.583 63.200 0.057 0.000 0.800 6 S HN 0.156 nan 8.310 nan 0.000 0.540 7 S N 4.052 119.788 115.700 0.061 0.000 2.694 7 S HA 0.385 4.824 4.470 -0.053 0.000 0.211 7 S C -2.695 171.925 174.600 0.034 0.000 1.328 7 S CA -1.524 56.697 58.200 0.035 0.000 1.236 7 S CB -0.344 62.870 63.200 0.023 0.000 1.121 7 S HN 0.278 nan 8.310 nan 0.000 0.517 8 P HA 0.377 nan 4.420 nan 0.000 0.280 8 P C -0.304 176.978 177.300 -0.030 0.000 1.244 8 P CA -0.196 62.920 63.100 0.026 0.000 0.784 8 P CB 1.198 32.919 31.700 0.035 0.000 0.913 9 D N -0.433 119.917 120.400 -0.083 0.000 2.194 9 D HA -0.045 4.564 4.640 -0.053 0.000 0.204 9 D C 0.329 176.402 176.300 -0.379 0.000 0.964 9 D CA 1.335 55.191 54.000 -0.241 0.000 0.846 9 D CB -0.008 40.601 40.800 -0.318 0.000 0.962 9 D HN 0.473 nan 8.370 nan 0.000 0.490 10 H N -0.731 118.341 119.070 0.004 0.000 2.524 10 H HA 0.445 4.970 4.556 -0.053 0.000 0.353 10 H C -0.463 174.856 175.328 -0.014 0.000 1.136 10 H CA -0.275 55.769 56.048 -0.006 0.000 1.193 10 H CB 1.699 31.455 29.762 -0.011 0.000 1.558 10 H HN -0.180 nan 8.280 nan 0.000 0.515 11 T N 3.120 117.736 114.554 0.103 0.000 2.864 11 T HA 0.176 4.495 4.350 -0.053 0.000 0.310 11 T C -0.021 174.693 174.700 0.023 0.000 1.040 11 T CA -0.693 61.430 62.100 0.038 0.000 0.977 11 T CB 0.857 69.733 68.868 0.012 0.000 0.976 11 T HN 0.163 nan 8.240 nan 0.000 0.459 12 L N 3.725 124.950 121.223 0.003 0.000 2.259 12 L HA 0.474 4.782 4.340 -0.053 0.000 0.288 12 L C -0.329 176.530 176.870 -0.019 0.000 1.051 12 L CA -0.492 54.337 54.840 -0.018 0.000 0.824 12 L CB 0.403 42.436 42.059 -0.043 0.000 1.206 12 L HN 0.541 nan 8.230 nan 0.000 0.429 13 D N 4.115 124.506 120.400 -0.016 0.000 2.317 13 D HA 0.470 5.079 4.640 -0.053 0.000 0.252 13 D C 0.213 176.504 176.300 -0.014 0.000 1.174 13 D CA 0.307 54.298 54.000 -0.014 0.000 0.866 13 D CB 1.505 42.297 40.800 -0.013 0.000 1.127 13 D HN 0.625 nan 8.370 nan 0.000 0.467 14 A N 4.293 127.110 122.820 -0.006 0.000 2.610 14 A HA 0.229 4.517 4.320 -0.053 0.000 0.291 14 A C 0.067 177.657 177.584 0.009 0.000 1.116 14 A CA -0.516 51.518 52.037 -0.005 0.000 0.963 14 A CB -0.283 18.709 19.000 -0.012 0.000 1.220 14 A HN 0.548 nan 8.150 nan 0.000 0.530 15 L N 0.277 121.503 121.223 0.005 0.000 2.490 15 L HA 0.488 4.797 4.340 -0.053 0.000 0.274 15 L C 1.361 178.233 176.870 0.003 0.000 1.201 15 L CA 2.087 56.930 54.840 0.004 0.000 0.869 15 L CB 0.578 42.632 42.059 -0.009 0.000 1.123 15 L HN 0.886 nan 8.230 nan 0.000 0.484 16 G N 3.548 112.352 108.800 0.007 0.000 2.245 16 G HA2 -0.265 3.664 3.960 -0.053 0.000 0.264 16 G HA3 -0.265 3.664 3.960 -0.053 0.000 0.264 16 G C 0.296 175.200 174.900 0.007 0.000 0.985 16 G CA 0.353 45.456 45.100 0.005 0.000 0.625 16 G HN 0.585 nan 8.290 nan 0.000 0.536 17 L N 0.910 122.138 121.223 0.008 0.000 2.397 17 L HA 0.556 4.864 4.340 -0.053 0.000 0.271 17 L C 0.614 177.491 176.870 0.013 0.000 1.148 17 L CA -0.563 54.280 54.840 0.004 0.000 0.825 17 L CB 0.732 42.787 42.059 -0.006 0.000 1.117 17 L HN 0.055 nan 8.230 nan 0.000 0.456 18 R N 1.417 121.921 120.500 0.006 0.000 2.670 18 R HA 0.240 4.548 4.340 -0.053 0.000 0.289 18 R C -0.801 175.498 176.300 -0.003 0.000 0.965 18 R CA -0.841 55.265 56.100 0.010 0.000 0.899 18 R CB 1.565 31.873 30.300 0.012 0.000 1.173 18 R HN 0.749 nan 8.270 nan 0.000 0.456 19 C N 5.215 124.512 119.300 -0.005 0.000 2.275 19 C HA -0.010 4.419 4.460 -0.053 0.000 0.391 19 C C -0.485 174.497 174.990 -0.012 0.000 1.503 19 C CA -0.718 58.292 59.018 -0.015 0.000 1.502 19 C CB -0.146 27.587 27.740 -0.013 0.000 2.529 19 C HN 0.625 nan 8.230 nan 0.000 0.588 20 P HA 0.113 nan 4.420 nan 0.000 0.262 20 P C 0.887 178.168 177.300 -0.032 0.000 1.304 20 P CA 0.549 63.635 63.100 -0.024 0.000 0.859 20 P CB 0.008 31.696 31.700 -0.019 0.000 1.310 21 E N 0.862 121.045 120.200 -0.029 0.000 2.077 21 E HA -0.130 4.188 4.350 -0.053 0.000 0.193 21 E C -0.693 175.875 176.600 -0.053 0.000 0.989 21 E CA 1.469 57.849 56.400 -0.034 0.000 0.800 21 E CB -1.224 28.461 29.700 -0.024 0.000 0.746 21 E HN 0.360 nan 8.360 nan 0.000 0.452 22 P HA -0.159 nan 4.420 nan 0.000 0.214 22 P C 1.454 178.666 177.300 -0.146 0.000 1.163 22 P CA 1.042 64.086 63.100 -0.092 0.000 0.883 22 P CB 0.045 31.694 31.700 -0.085 0.000 0.788 23 V N -1.189 118.642 119.914 -0.140 0.000 2.469 23 V HA -0.268 3.820 4.120 -0.053 0.000 0.251 23 V C 2.385 178.391 176.094 -0.146 0.000 1.064 23 V CA 1.799 63.995 62.300 -0.173 0.000 1.066 23 V CB -1.123 30.654 31.823 -0.077 0.000 0.667 23 V HN 0.112 nan 8.190 nan 0.000 0.461 24 M N -1.577 117.969 119.600 -0.090 0.000 2.077 24 M HA -0.159 4.289 4.480 -0.053 0.000 0.261 24 M C 2.330 178.579 176.300 -0.085 0.000 1.070 24 M CA 1.771 57.033 55.300 -0.063 0.000 1.125 24 M CB -0.380 32.195 32.600 -0.041 0.000 1.339 24 M HN 0.229 nan 8.290 nan 0.000 0.409 25 M N -0.310 119.231 119.600 -0.097 0.000 2.086 25 M HA -0.144 4.305 4.480 -0.053 0.000 0.261 25 M C 2.279 178.491 176.300 -0.147 0.000 1.067 25 M CA 1.476 56.716 55.300 -0.100 0.000 1.116 25 M CB -1.232 31.317 32.600 -0.086 0.000 1.348 25 M HN 0.150 nan 8.290 nan 0.000 0.407 26 V N -0.175 119.602 119.914 -0.228 0.000 2.343 26 V HA -0.272 3.816 4.120 -0.053 0.000 0.247 26 V C 2.551 178.435 176.094 -0.351 0.000 1.051 26 V CA 1.820 63.909 62.300 -0.353 0.000 1.036 26 V CB -0.735 30.739 31.823 -0.582 0.000 0.654 26 V HN 0.399 nan 8.190 nan 0.000 0.451 27 R N 0.119 120.448 120.500 -0.284 0.000 2.096 27 R HA -0.207 4.101 4.340 -0.053 0.000 0.240 27 R C 2.483 178.781 176.300 -0.003 0.000 1.139 27 R CA 1.948 58.021 56.100 -0.044 0.000 0.952 27 R CB -0.341 29.984 30.300 0.042 0.000 0.854 27 R HN 0.372 nan 8.270 nan 0.000 0.436 28 K N -0.750 119.622 120.400 -0.045 0.000 2.097 28 K HA -0.094 4.194 4.320 -0.053 0.000 0.205 28 K C 1.636 178.202 176.600 -0.056 0.000 1.050 28 K CA 1.793 58.059 56.287 -0.034 0.000 0.938 28 K CB 0.087 32.564 32.500 -0.039 0.000 0.718 28 K HN 0.267 nan 8.250 nan 0.000 0.442 29 T N 0.760 115.256 114.554 -0.096 0.000 2.777 29 T HA -0.091 4.227 4.350 -0.053 0.000 0.266 29 T C 1.896 176.514 174.700 -0.138 0.000 1.040 29 T CA 1.281 63.303 62.100 -0.132 0.000 1.141 29 T CB -0.173 68.603 68.868 -0.154 0.000 0.868 29 T HN -0.017 nan 8.240 nan 0.000 0.444 30 V N 1.551 121.406 119.914 -0.099 0.000 2.594 30 V HA -0.144 3.944 4.120 -0.053 0.000 0.253 30 V C 2.577 178.659 176.094 -0.019 0.000 1.069 30 V CA 1.388 63.643 62.300 -0.076 0.000 1.082 30 V CB -0.727 31.070 31.823 -0.045 0.000 0.680 30 V HN 0.394 nan 8.190 nan 0.000 0.469 31 R N 0.752 121.253 120.500 0.002 0.000 2.066 31 R HA -0.069 4.240 4.340 -0.053 0.000 0.232 31 R C 1.582 177.874 176.300 -0.013 0.000 1.131 31 R CA 1.679 57.788 56.100 0.015 0.000 0.955 31 R CB -0.361 29.951 30.300 0.020 0.000 0.851 31 R HN 0.610 nan 8.270 nan 0.000 0.432 32 N N -0.060 118.611 118.700 -0.047 0.000 2.421 32 N HA 0.069 4.777 4.740 -0.053 0.000 0.201 32 N C -0.167 175.286 175.510 -0.094 0.000 1.198 32 N CA 0.020 53.036 53.050 -0.058 0.000 0.838 32 N CB 0.314 38.762 38.487 -0.066 0.000 1.011 32 N HN 0.079 nan 8.380 nan 0.000 0.463 33 M N 0.799 120.345 119.600 -0.089 0.000 2.578 33 M HA 0.198 4.646 4.480 -0.053 0.000 0.321 33 M C -0.612 175.692 176.300 0.006 0.000 1.182 33 M CA -0.879 54.368 55.300 -0.089 0.000 0.965 33 M CB 1.972 34.489 32.600 -0.139 0.000 1.694 33 M HN 0.081 nan 8.290 nan 0.000 0.461 34 Q N 1.440 121.272 119.800 0.052 0.000 2.243 34 Q HA 0.483 4.792 4.340 -0.053 0.000 0.252 34 Q C -2.574 173.467 176.000 0.069 0.000 0.909 34 Q CA -2.046 53.794 55.803 0.062 0.000 0.922 34 Q CB 0.074 28.854 28.738 0.070 0.000 1.215 34 Q HN 0.250 nan 8.270 nan 0.000 0.427 35 P HA 0.025 nan 4.420 nan 0.000 0.256 35 P C 0.267 177.611 177.300 0.073 0.000 1.189 35 P CA 1.261 64.408 63.100 0.078 0.000 0.808 35 P CB 0.052 31.790 31.700 0.064 0.000 0.793 36 G N 1.529 110.379 108.800 0.084 0.000 2.145 36 G HA2 -0.137 3.792 3.960 -0.053 0.000 0.145 36 G HA3 -0.137 3.792 3.960 -0.053 0.000 0.145 36 G C -0.138 174.809 174.900 0.078 0.000 1.017 36 G CA -0.583 44.562 45.100 0.075 0.000 0.682 36 G HN 0.445 nan 8.290 nan 0.000 0.504 37 E N 0.996 121.252 120.200 0.093 0.000 2.212 37 E HA 0.605 4.923 4.350 -0.053 0.000 0.270 37 E C 0.584 177.260 176.600 0.125 0.000 0.956 37 E CA 0.185 56.657 56.400 0.120 0.000 0.825 37 E CB 1.555 31.369 29.700 0.191 0.000 1.167 37 E HN 0.371 nan 8.360 nan 0.000 0.400 38 T N -0.434 114.196 114.554 0.127 0.000 2.922 38 T HA 0.579 4.897 4.350 -0.053 0.000 0.285 38 T C -0.149 174.641 174.700 0.150 0.000 1.005 38 T CA -0.832 61.337 62.100 0.114 0.000 1.061 38 T CB 0.924 69.840 68.868 0.080 0.000 1.007 38 T HN 0.200 nan 8.240 nan 0.000 0.502 39 L N 2.586 123.874 121.223 0.108 0.000 2.611 39 L HA 0.506 4.814 4.340 -0.053 0.000 0.263 39 L C -1.244 175.653 176.870 0.045 0.000 0.969 39 L CA -0.805 54.088 54.840 0.088 0.000 0.894 39 L CB 1.645 43.726 42.059 0.037 0.000 1.229 39 L HN 0.834 nan 8.230 nan 0.000 0.416 40 L N 5.947 127.182 121.223 0.019 0.000 2.315 40 L HA 0.539 4.847 4.340 -0.053 0.000 0.283 40 L C -0.728 176.118 176.870 -0.040 0.000 1.089 40 L CA 0.338 55.147 54.840 -0.052 0.000 0.833 40 L CB 0.345 42.348 42.059 -0.093 0.000 1.170 40 L HN 0.590 nan 8.230 nan 0.000 0.442 41 I N 6.444 127.004 120.570 -0.016 0.000 2.315 41 I HA 0.264 4.403 4.170 -0.053 0.000 0.291 41 I C -0.369 175.777 176.117 0.049 0.000 1.006 41 I CA -0.309 61.008 61.300 0.029 0.000 1.265 41 I CB 1.130 39.169 38.000 0.065 0.000 1.387 41 I HN 0.420 nan 8.210 nan 0.000 0.475 42 I N 6.441 127.022 120.570 0.018 0.000 2.306 42 I HA 0.516 4.654 4.170 -0.053 0.000 0.288 42 I C 0.353 176.510 176.117 0.067 0.000 1.036 42 I CA -0.031 61.280 61.300 0.017 0.000 1.221 42 I CB 0.819 38.805 38.000 -0.024 0.000 1.385 42 I HN 0.594 nan 8.210 nan 0.000 0.472 43 A N 5.407 128.319 122.820 0.154 0.000 2.423 43 A HA 0.760 5.049 4.320 -0.053 0.000 0.304 43 A C -0.176 177.526 177.584 0.196 0.000 1.104 43 A CA -0.519 51.630 52.037 0.187 0.000 0.757 43 A CB 1.402 20.554 19.000 0.253 0.000 1.313 43 A HN 0.644 nan 8.150 nan 0.000 0.423 44 D N -0.356 120.132 120.400 0.146 0.000 2.540 44 D HA 0.121 4.729 4.640 -0.053 0.000 0.229 44 D C -0.500 175.940 176.300 0.232 0.000 1.250 44 D CA -0.030 54.014 54.000 0.072 0.000 0.817 44 D CB 0.151 40.928 40.800 -0.039 0.000 1.060 44 D HN 0.312 nan 8.370 nan 0.000 0.508 45 D N 1.536 122.097 120.400 0.268 0.000 2.336 45 D HA 0.166 4.774 4.640 -0.053 0.000 0.249 45 D C -1.545 174.897 176.300 0.236 0.000 1.213 45 D CA -2.099 52.020 54.000 0.198 0.000 0.870 45 D CB 1.916 42.773 40.800 0.094 0.000 1.076 45 D HN -0.144 nan 8.370 nan 0.000 0.483 46 P HA -0.065 nan 4.420 nan 0.000 0.222 46 P C 0.872 178.141 177.300 -0.051 0.000 1.147 46 P CA 0.829 63.984 63.100 0.092 0.000 0.790 46 P CB 0.150 31.928 31.700 0.131 0.000 0.780 47 A N -0.218 122.597 122.820 -0.009 0.000 2.121 47 A HA -0.129 4.159 4.320 -0.053 0.000 0.218 47 A C 2.071 179.614 177.584 -0.069 0.000 1.154 47 A CA 1.931 53.950 52.037 -0.031 0.000 0.679 47 A CB -1.787 17.205 19.000 -0.013 0.000 0.795 47 A HN 0.349 nan 8.150 nan 0.000 0.458 48 T N -2.347 112.149 114.554 -0.096 0.000 3.035 48 T HA -0.133 4.185 4.350 -0.053 0.000 0.268 48 T C 1.753 176.339 174.700 -0.190 0.000 1.109 48 T CA 1.802 63.792 62.100 -0.182 0.000 1.119 48 T CB -1.089 67.679 68.868 -0.167 0.000 0.900 48 T HN 0.619 nan 8.240 nan 0.000 0.503 49 T N 0.360 114.837 114.554 -0.128 0.000 2.915 49 T HA -0.005 4.314 4.350 -0.053 0.000 0.269 49 T C 2.058 176.753 174.700 -0.007 0.000 1.071 49 T CA 0.540 62.615 62.100 -0.041 0.000 1.132 49 T CB -0.269 68.519 68.868 -0.133 0.000 0.878 49 T HN 0.497 nan 8.240 nan 0.000 0.479 50 R N 0.665 121.146 120.500 -0.031 0.000 2.123 50 R HA 0.176 4.485 4.340 -0.053 0.000 0.209 50 R C 1.911 178.215 176.300 0.007 0.000 1.078 50 R CA 0.974 57.076 56.100 0.003 0.000 1.028 50 R CB -0.028 30.275 30.300 0.005 0.000 0.939 50 R HN 0.324 nan 8.270 nan 0.000 0.463 51 D N 0.777 121.155 120.400 -0.037 0.000 2.213 51 D HA -0.005 4.603 4.640 -0.053 0.000 0.205 51 D C 1.774 178.059 176.300 -0.024 0.000 0.961 51 D CA 0.837 54.825 54.000 -0.020 0.000 0.853 51 D CB 0.152 40.923 40.800 -0.048 0.000 0.967 51 D HN 0.116 nan 8.370 nan 0.000 0.496 52 I N 0.856 121.324 120.570 -0.169 0.000 2.406 52 I HA -0.090 4.049 4.170 -0.053 0.000 0.249 52 I C -0.851 175.269 176.117 0.005 0.000 1.122 52 I CA 0.579 61.755 61.300 -0.207 0.000 1.431 52 I CB -0.534 37.058 38.000 -0.680 0.000 1.087 52 I HN -0.027 nan 8.210 nan 0.000 0.424 53 P HA -0.075 nan 4.420 nan 0.000 0.217 53 P C 1.659 179.038 177.300 0.132 0.000 1.151 53 P CA 1.353 64.513 63.100 0.099 0.000 0.828 53 P CB -0.185 31.569 31.700 0.090 0.000 0.788 54 G N -0.763 108.135 108.800 0.163 0.000 2.422 54 G HA2 -0.290 3.638 3.960 -0.053 0.000 0.218 54 G HA3 -0.290 3.638 3.960 -0.053 0.000 0.218 54 G C 1.395 176.509 174.900 0.356 0.000 1.146 54 G CA 0.322 45.595 45.100 0.288 0.000 0.769 54 G HN 0.182 nan 8.290 nan 0.000 0.547 55 F N 1.372 121.397 119.950 0.125 0.000 2.046 55 F HA -0.167 4.341 4.527 -0.032 0.000 0.297 55 F C 2.786 178.673 175.800 0.145 0.000 1.123 55 F CA 1.763 59.837 58.000 0.123 0.000 1.199 55 F CB -0.701 38.330 39.000 0.051 0.000 0.972 55 F HN 0.192 nan 8.300 nan 0.000 0.474 56 C N 0.211 119.646 119.300 0.225 0.000 2.403 56 C HA -0.198 4.231 4.460 -0.053 0.000 0.279 56 C C 2.702 177.660 174.990 -0.052 0.000 1.269 56 C CA 1.785 60.864 59.018 0.102 0.000 1.774 56 C CB -1.554 26.295 27.740 0.182 0.000 1.993 56 C HN 0.627 nan 8.230 nan 0.000 0.496 57 T N 0.383 114.903 114.554 -0.058 0.000 2.732 57 T HA -0.041 4.278 4.350 -0.053 0.000 0.261 57 T C 1.289 175.782 174.700 -0.345 0.000 1.040 57 T CA 1.421 63.383 62.100 -0.231 0.000 1.145 57 T CB -0.305 68.366 68.868 -0.328 0.000 0.866 57 T HN 0.450 nan 8.240 nan 0.000 0.427 58 F N 0.250 120.131 119.950 -0.114 0.000 2.664 58 F HA 0.287 4.780 4.527 -0.057 0.000 0.296 58 F C 1.957 177.631 175.800 -0.210 0.000 1.125 58 F CA 0.381 58.305 58.000 -0.127 0.000 1.444 58 F CB -0.081 38.871 39.000 -0.079 0.000 1.114 58 F HN 0.038 nan 8.300 nan 0.000 0.576 59 M N -0.347 119.127 119.600 -0.211 0.000 2.371 59 M HA 0.109 4.557 4.480 -0.053 0.000 0.246 59 M C -0.229 175.735 176.300 -0.560 0.000 1.103 59 M CA 0.371 55.424 55.300 -0.412 0.000 1.010 59 M CB -0.859 31.288 32.600 -0.756 0.000 1.457 59 M HN 0.068 nan 8.290 nan 0.000 0.486 60 E N 0.809 120.764 120.200 -0.408 0.000 2.260 60 E HA -0.208 4.110 4.350 -0.053 0.000 0.204 60 E C -0.635 175.663 176.600 -0.503 0.000 1.319 60 E CA 0.564 56.743 56.400 -0.368 0.000 0.679 60 E CB -1.722 27.801 29.700 -0.296 0.000 1.158 60 E HN 0.603 nan 8.360 nan 0.000 0.376 61 H N -0.928 118.074 119.070 -0.113 0.000 2.864 61 H HA 0.628 5.175 4.556 -0.015 0.000 0.354 61 H C 0.397 175.732 175.328 0.011 0.000 1.208 61 H CA -0.185 55.845 56.048 -0.031 0.000 1.191 61 H CB 1.123 30.897 29.762 0.019 0.000 1.889 61 H HN 0.223 nan 8.280 nan 0.000 0.574 62 E N 1.494 121.815 120.200 0.202 0.000 2.014 62 E HA 0.290 4.608 4.350 -0.053 0.000 0.275 62 E C -0.755 175.929 176.600 0.139 0.000 0.997 62 E CA -0.773 55.703 56.400 0.127 0.000 0.804 62 E CB 0.235 29.996 29.700 0.103 0.000 1.090 62 E HN 0.449 nan 8.360 nan 0.000 0.401 63 L N 4.537 125.837 121.223 0.130 0.000 2.565 63 L HA 0.166 4.474 4.340 -0.053 0.000 0.275 63 L C 0.879 177.825 176.870 0.127 0.000 1.137 63 L CA 0.340 55.267 54.840 0.144 0.000 0.915 63 L CB 0.305 42.444 42.059 0.134 0.000 1.232 63 L HN 0.398 nan 8.230 nan 0.000 0.473 64 V N 4.665 124.667 119.914 0.146 0.000 2.300 64 V HA 0.328 4.417 4.120 -0.053 0.000 0.233 64 V C 1.008 177.177 176.094 0.125 0.000 1.052 64 V CA 0.966 63.343 62.300 0.127 0.000 1.026 64 V CB -0.792 31.116 31.823 0.143 0.000 0.661 64 V HN 0.878 nan 8.190 nan 0.000 0.470 65 A N 0.109 123.044 122.820 0.192 0.000 2.401 65 A HA 0.791 5.080 4.320 -0.053 0.000 0.310 65 A C -1.016 176.754 177.584 0.310 0.000 1.075 65 A CA -0.652 51.485 52.037 0.167 0.000 0.746 65 A CB 1.624 20.618 19.000 -0.010 0.000 1.277 65 A HN 0.444 nan 8.150 nan 0.000 0.425 66 K N 0.534 121.061 120.400 0.211 0.000 2.352 66 K HA 0.869 5.158 4.320 -0.053 0.000 0.240 66 K C -0.873 175.798 176.600 0.118 0.000 1.017 66 K CA -0.699 55.679 56.287 0.151 0.000 0.851 66 K CB 1.508 34.074 32.500 0.110 0.000 1.261 66 K HN 0.662 nan 8.250 nan 0.000 0.451 67 E N -0.643 119.511 120.200 -0.078 0.000 2.347 67 E HA 0.358 4.676 4.350 -0.053 0.000 0.285 67 E C -1.065 175.500 176.600 -0.058 0.000 0.925 67 E CA -0.348 56.044 56.400 -0.013 0.000 0.779 67 E CB 1.312 31.059 29.700 0.078 0.000 1.233 67 E HN 0.802 nan 8.360 nan 0.000 0.414 68 T N -0.563 114.037 114.554 0.075 0.000 3.147 68 T HA 0.035 4.354 4.350 -0.053 0.000 0.275 68 T C 0.533 175.370 174.700 0.230 0.000 0.879 68 T CA 0.177 62.368 62.100 0.152 0.000 0.863 68 T CB -0.137 68.744 68.868 0.022 0.000 1.236 68 T HN 0.425 nan 8.240 nan 0.000 0.582 69 D N 1.827 122.310 120.400 0.138 0.000 2.328 69 D HA 0.439 5.048 4.640 -0.053 0.000 0.226 69 D C 0.892 177.237 176.300 0.076 0.000 1.066 69 D CA 0.037 54.095 54.000 0.097 0.000 0.861 69 D CB 0.061 40.895 40.800 0.057 0.000 0.912 69 D HN 0.733 nan 8.370 nan 0.000 0.521 70 G N -0.539 108.306 108.800 0.074 0.000 2.473 70 G HA2 0.429 4.357 3.960 -0.053 0.000 0.298 70 G HA3 0.429 4.357 3.960 -0.053 0.000 0.298 70 G C -1.593 173.205 174.900 -0.169 0.000 1.575 70 G CA -1.060 44.024 45.100 -0.026 0.000 0.846 70 G HN 0.108 nan 8.290 nan 0.000 0.585 71 L N 1.334 122.391 121.223 -0.277 0.000 2.357 71 L HA 0.527 4.836 4.340 -0.053 0.000 0.273 71 L C -1.691 175.042 176.870 -0.228 0.000 1.080 71 L CA -1.617 52.965 54.840 -0.431 0.000 0.803 71 L CB 1.061 42.873 42.059 -0.411 0.000 1.174 71 L HN 0.314 nan 8.230 nan 0.000 0.443 72 P HA 0.199 nan 4.420 nan 0.000 0.275 72 P C -1.289 175.852 177.300 -0.266 0.000 1.228 72 P CA -0.359 62.575 63.100 -0.276 0.000 0.786 72 P CB 0.269 31.887 31.700 -0.136 0.000 0.927 73 Y N 0.873 121.141 120.300 -0.054 0.000 2.397 73 Y HA 0.340 4.859 4.550 -0.052 0.000 0.335 73 Y C 1.116 176.865 175.900 -0.252 0.000 1.213 73 Y CA 0.121 58.123 58.100 -0.164 0.000 1.391 73 Y CB 0.468 38.844 38.460 -0.139 0.000 1.293 73 Y HN 0.193 nan 8.280 nan 0.000 0.557 74 R N 1.463 121.804 120.500 -0.264 0.000 2.599 74 R HA 0.532 4.841 4.340 -0.053 0.000 0.295 74 R C -1.976 173.990 176.300 -0.557 0.000 0.963 74 R CA -0.839 55.019 56.100 -0.404 0.000 0.883 74 R CB 1.229 31.163 30.300 -0.611 0.000 1.171 74 R HN 0.565 nan 8.270 nan 0.000 0.450 75 Y N 2.070 122.275 120.300 -0.159 0.000 2.327 75 Y HA 0.363 4.882 4.550 -0.052 0.000 0.325 75 Y C -0.566 175.300 175.900 -0.057 0.000 0.999 75 Y CA -0.603 57.478 58.100 -0.032 0.000 1.195 75 Y CB 1.418 39.876 38.460 -0.003 0.000 1.132 75 Y HN 0.278 nan 8.280 nan 0.000 0.455 76 L N 5.329 126.664 121.223 0.187 0.000 2.275 76 L HA 0.539 4.847 4.340 -0.053 0.000 0.288 76 L C -0.958 176.027 176.870 0.191 0.000 1.046 76 L CA -0.494 54.459 54.840 0.188 0.000 0.805 76 L CB 0.518 42.786 42.059 0.349 0.000 1.193 76 L HN 0.533 nan 8.230 nan 0.000 0.426 77 I N 2.966 123.619 120.570 0.138 0.000 2.689 77 I HA 0.636 4.775 4.170 -0.053 0.000 0.299 77 I C 0.212 176.392 176.117 0.104 0.000 1.059 77 I CA -0.522 60.855 61.300 0.128 0.000 1.055 77 I CB 1.785 39.849 38.000 0.105 0.000 1.243 77 I HN 0.572 nan 8.210 nan 0.000 0.425 78 R N 2.858 123.424 120.500 0.111 0.000 2.621 78 R HA 0.826 5.134 4.340 -0.053 0.000 0.284 78 R C -0.137 176.235 176.300 0.120 0.000 0.998 78 R CA -0.433 55.727 56.100 0.100 0.000 0.895 78 R CB 0.741 31.100 30.300 0.098 0.000 1.195 78 R HN 0.869 nan 8.270 nan 0.000 0.450 79 K N 0.000 120.462 120.400 0.103 0.000 2.780 79 K HA 0.000 4.288 4.320 -0.053 0.000 0.191 79 K CA 0.000 56.405 56.287 0.197 0.000 0.838 79 K CB 0.000 32.568 32.500 0.113 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543