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 2c7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.216 176.300 -0.140 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.091 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.088 0.000 0.000 2 Q N 2.180 121.865 119.800 -0.191 0.000 2.256 2 Q HA 0.845 5.185 4.340 0.000 0.000 0.257 2 Q C -0.914 174.783 176.000 -0.506 0.000 0.936 2 Q CA -0.866 54.731 55.803 -0.344 0.000 0.903 2 Q CB 2.696 31.202 28.738 -0.387 0.000 1.263 2 Q HN 0.676 nan 8.270 nan 0.000 0.440 3 I N -2.096 118.133 120.570 -0.569 0.000 2.892 3 I HA 0.658 4.829 4.170 0.000 0.000 0.306 3 I C -1.176 174.489 176.117 -0.752 0.000 1.078 3 I CA -1.232 59.701 61.300 -0.612 0.000 1.032 3 I CB 1.516 39.334 38.000 -0.303 0.000 1.229 3 I HN 0.335 nan 8.210 nan 0.000 0.435 4 F N 2.913 122.835 119.950 -0.047 0.000 2.495 4 F HA 0.673 5.200 4.527 0.000 0.000 0.327 4 F C -0.261 175.498 175.800 -0.067 0.000 1.103 4 F CA -1.152 56.817 58.000 -0.050 0.000 0.949 4 F CB 1.959 40.931 39.000 -0.045 0.000 1.142 4 F HN 0.094 nan 8.300 nan 0.000 0.457 5 V N 3.377 123.354 119.914 0.105 0.000 2.313 5 V HA 0.292 4.412 4.120 0.000 0.000 0.278 5 V C -0.168 175.914 176.094 -0.020 0.000 1.017 5 V CA -1.143 61.167 62.300 0.018 0.000 0.823 5 V CB 0.997 32.823 31.823 0.004 0.000 1.010 5 V HN 0.655 nan 8.190 nan 0.000 0.443 6 K N 3.070 123.383 120.400 -0.145 0.000 2.234 6 K HA 0.479 4.799 4.320 0.000 0.000 0.282 6 K C 0.570 177.112 176.600 -0.098 0.000 1.039 6 K CA -0.271 55.900 56.287 -0.193 0.000 0.928 6 K CB 1.587 33.812 32.500 -0.458 0.000 1.039 6 K HN 0.815 nan 8.250 nan 0.000 0.470 7 T N -0.866 113.676 114.554 -0.019 0.000 2.897 7 T HA 0.276 4.626 4.350 0.000 0.000 0.278 7 T C 1.246 175.986 174.700 0.066 0.000 0.981 7 T CA -0.842 61.279 62.100 0.034 0.000 0.973 7 T CB 0.539 69.421 68.868 0.023 0.000 1.092 7 T HN 0.464 nan 8.240 nan 0.000 0.543 8 L N 0.680 121.948 121.223 0.076 0.000 2.554 8 L HA 0.134 4.474 4.340 0.000 0.000 0.226 8 L C 1.902 178.796 176.870 0.040 0.000 1.137 8 L CA 0.721 55.602 54.840 0.068 0.000 0.863 8 L CB -0.515 41.577 42.059 0.054 0.000 0.985 8 L HN 0.959 nan 8.230 nan 0.000 0.451 9 T N -3.880 110.692 114.554 0.030 0.000 3.293 9 T HA 0.427 4.777 4.350 0.000 0.000 0.276 9 T C 1.039 175.746 174.700 0.012 0.000 1.003 9 T CA 0.144 62.255 62.100 0.019 0.000 0.916 9 T CB 0.653 69.530 68.868 0.016 0.000 1.134 9 T HN 0.317 nan 8.240 nan 0.000 0.530 10 G N 1.375 110.182 108.800 0.011 0.000 2.142 10 G HA2 -0.214 3.747 3.960 0.000 0.000 0.225 10 G HA3 -0.214 3.747 3.960 0.000 0.000 0.225 10 G C -0.272 174.626 174.900 -0.002 0.000 1.015 10 G CA 0.116 45.218 45.100 0.003 0.000 0.716 10 G HN 0.866 nan 8.290 nan 0.000 0.508 11 K N 0.196 120.594 120.400 -0.003 0.000 2.468 11 K HA 0.645 4.965 4.320 0.000 0.000 0.252 11 K C -0.946 175.648 176.600 -0.010 0.000 0.932 11 K CA -0.562 55.723 56.287 -0.003 0.000 0.794 11 K CB 1.512 34.014 32.500 0.004 0.000 1.241 11 K HN 0.016 nan 8.250 nan 0.000 0.428 12 T N 4.925 119.474 114.554 -0.008 0.000 2.786 12 T HA 0.395 4.745 4.350 0.000 0.000 0.283 12 T C -0.277 174.453 174.700 0.050 0.000 0.992 12 T CA -0.712 61.392 62.100 0.007 0.000 0.954 12 T CB 0.389 69.242 68.868 -0.026 0.000 0.934 12 T HN 0.356 nan 8.240 nan 0.000 0.440 13 I N 3.472 124.079 120.570 0.062 0.000 2.325 13 I HA 0.258 4.429 4.170 0.000 0.000 0.291 13 I C 0.819 177.002 176.117 0.109 0.000 1.019 13 I CA -0.468 60.869 61.300 0.062 0.000 1.302 13 I CB 0.441 38.458 38.000 0.028 0.000 1.401 13 I HN 0.480 nan 8.210 nan 0.000 0.485 14 T N 7.788 122.411 114.554 0.115 0.000 2.771 14 T HA 0.597 4.947 4.350 0.000 0.000 0.291 14 T C 0.230 174.909 174.700 -0.034 0.000 0.954 14 T CA -0.321 61.824 62.100 0.076 0.000 1.045 14 T CB 0.890 69.851 68.868 0.156 0.000 0.917 14 T HN 0.287 nan 8.240 nan 0.000 0.484 15 L N 2.598 123.750 121.223 -0.119 0.000 2.334 15 L HA 0.575 4.916 4.340 0.000 0.000 0.273 15 L C 0.105 176.899 176.870 -0.127 0.000 1.013 15 L CA -1.113 53.667 54.840 -0.100 0.000 0.816 15 L CB 1.874 43.879 42.059 -0.090 0.000 1.278 15 L HN 0.464 nan 8.230 nan 0.000 0.431 16 E N 2.305 122.453 120.200 -0.086 0.000 2.130 16 E HA 0.506 4.856 4.350 0.000 0.000 0.284 16 E C -1.053 175.502 176.600 -0.076 0.000 1.018 16 E CA -0.387 55.963 56.400 -0.083 0.000 0.817 16 E CB 1.160 30.826 29.700 -0.056 0.000 1.078 16 E HN 0.367 nan 8.360 nan 0.000 0.396 17 V N 0.824 120.687 119.914 -0.086 0.000 3.181 17 V HA 0.700 4.821 4.120 0.000 0.000 0.308 17 V C -0.876 175.178 176.094 -0.066 0.000 1.214 17 V CA -1.021 61.235 62.300 -0.075 0.000 1.053 17 V CB 2.223 33.993 31.823 -0.088 0.000 1.069 17 V HN 0.498 nan 8.190 nan 0.000 0.441 18 E N 0.949 121.117 120.200 -0.053 0.000 2.256 18 E HA 0.481 4.831 4.350 0.000 0.000 0.267 18 E C -2.374 174.199 176.600 -0.044 0.000 0.892 18 E CA -2.110 54.263 56.400 -0.045 0.000 0.775 18 E CB 2.151 31.831 29.700 -0.033 0.000 1.207 18 E HN 0.474 nan 8.360 nan 0.000 0.420 19 P HA -0.188 nan 4.420 nan 0.000 0.218 19 P C 1.191 178.475 177.300 -0.027 0.000 1.146 19 P CA 1.512 64.590 63.100 -0.037 0.000 0.820 19 P CB 0.251 31.933 31.700 -0.031 0.000 0.778 20 S N -2.743 112.942 115.700 -0.025 0.000 2.527 20 S HA -0.016 4.454 4.470 0.000 0.000 0.222 20 S C 0.659 175.249 174.600 -0.016 0.000 0.985 20 S CA -0.018 58.170 58.200 -0.020 0.000 0.921 20 S CB -0.936 62.253 63.200 -0.018 0.000 0.772 20 S HN 0.023 nan 8.310 nan 0.000 0.529 21 D N 3.704 124.092 120.400 -0.019 0.000 2.488 21 D HA 0.193 4.833 4.640 0.000 0.000 0.238 21 D C 0.695 176.995 176.300 0.000 0.000 1.138 21 D CA 0.675 54.667 54.000 -0.014 0.000 0.873 21 D CB 0.992 41.777 40.800 -0.024 0.000 1.183 21 D HN 0.513 nan 8.370 nan 0.000 0.458 22 T N -0.271 114.286 114.554 0.004 0.000 2.860 22 T HA 0.094 4.444 4.350 0.000 0.000 0.299 22 T C 1.802 176.516 174.700 0.024 0.000 1.045 22 T CA -0.890 61.222 62.100 0.019 0.000 1.071 22 T CB 0.646 69.524 68.868 0.017 0.000 0.985 22 T HN 0.151 nan 8.240 nan 0.000 0.537 23 I N 0.591 121.191 120.570 0.050 0.000 2.264 23 I HA -0.141 4.029 4.170 0.000 0.000 0.248 23 I C 2.535 178.665 176.117 0.021 0.000 1.111 23 I CA 1.562 62.887 61.300 0.041 0.000 1.382 23 I CB -1.481 36.562 38.000 0.071 0.000 1.060 23 I HN 0.876 nan 8.210 nan 0.000 0.418 24 E N 0.830 121.043 120.200 0.022 0.000 2.118 24 E HA -0.228 4.122 4.350 0.000 0.000 0.195 24 E C 1.947 178.550 176.600 0.005 0.000 0.992 24 E CA 1.114 57.522 56.400 0.013 0.000 0.804 24 E CB 0.118 29.826 29.700 0.013 0.000 0.741 24 E HN 0.422 nan 8.360 nan 0.000 0.458 25 N N -0.249 118.452 118.700 0.003 0.000 2.080 25 N HA -0.124 4.616 4.740 0.000 0.000 0.189 25 N C 1.841 177.346 175.510 -0.010 0.000 1.036 25 N CA 1.044 54.092 53.050 -0.004 0.000 0.846 25 N CB -0.347 38.137 38.487 -0.006 0.000 1.015 25 N HN 0.016 nan 8.380 nan 0.000 0.423 26 V N 1.721 121.628 119.914 -0.012 0.000 2.287 26 V HA -0.225 3.895 4.120 0.000 0.000 0.248 26 V C 2.137 178.222 176.094 -0.015 0.000 1.053 26 V CA 1.543 63.831 62.300 -0.020 0.000 1.027 26 V CB -0.410 31.397 31.823 -0.027 0.000 0.646 26 V HN 0.324 nan 8.190 nan 0.000 0.447 27 K N 0.275 120.671 120.400 -0.008 0.000 2.063 27 K HA -0.153 4.167 4.320 0.000 0.000 0.208 27 K C 2.340 178.937 176.600 -0.004 0.000 1.048 27 K CA 1.461 57.746 56.287 -0.004 0.000 0.928 27 K CB -0.484 32.017 32.500 0.002 0.000 0.713 27 K HN 0.480 nan 8.250 nan 0.000 0.442 28 A N 2.051 124.869 122.820 -0.004 0.000 1.917 28 A HA -0.250 4.070 4.320 0.000 0.000 0.219 28 A C 1.925 179.505 177.584 -0.007 0.000 1.182 28 A CA 1.725 53.759 52.037 -0.004 0.000 0.633 28 A CB -0.370 18.627 19.000 -0.004 0.000 0.819 28 A HN 0.217 nan 8.150 nan 0.000 0.448 29 K N -0.620 119.774 120.400 -0.011 0.000 2.032 29 K HA -0.102 4.218 4.320 0.000 0.000 0.209 29 K C 1.842 178.435 176.600 -0.011 0.000 1.048 29 K CA 1.638 57.916 56.287 -0.014 0.000 0.927 29 K CB -0.426 32.061 32.500 -0.022 0.000 0.712 29 K HN 0.559 nan 8.250 nan 0.000 0.441 30 I N 1.232 121.796 120.570 -0.010 0.000 2.264 30 I HA -0.326 3.844 4.170 0.000 0.000 0.248 30 I C 2.783 178.899 176.117 -0.002 0.000 1.111 30 I CA 1.279 62.576 61.300 -0.005 0.000 1.382 30 I CB -0.261 37.736 38.000 -0.004 0.000 1.060 30 I HN 0.295 nan 8.210 nan 0.000 0.418 31 Q N 0.689 120.488 119.800 -0.002 0.000 2.096 31 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 31 Q C 1.702 177.702 176.000 -0.001 0.000 0.982 31 Q CA 1.874 57.677 55.803 -0.000 0.000 0.850 31 Q CB 0.051 28.788 28.738 -0.000 0.000 0.901 31 Q HN 0.464 nan 8.270 nan 0.000 0.422 32 D N 0.103 120.502 120.400 -0.003 0.000 2.123 32 D HA -0.146 4.494 4.640 0.000 0.000 0.196 32 D C 1.659 177.958 176.300 -0.002 0.000 0.992 32 D CA 1.275 55.273 54.000 -0.003 0.000 0.833 32 D CB 0.037 40.834 40.800 -0.006 0.000 0.954 32 D HN 0.218 nan 8.370 nan 0.000 0.455 33 K N -0.170 120.229 120.400 -0.002 0.000 2.128 33 K HA 0.012 4.332 4.320 0.000 0.000 0.202 33 K C 1.398 177.999 176.600 0.002 0.000 1.050 33 K CA 0.669 56.956 56.287 0.001 0.000 0.966 33 K CB 0.349 32.850 32.500 0.001 0.000 0.759 33 K HN -0.043 nan 8.250 nan 0.000 0.454 34 E N -0.670 119.532 120.200 0.002 0.000 2.511 34 E HA 0.084 4.434 4.350 0.000 0.000 0.209 34 E C 0.730 177.332 176.600 0.004 0.000 0.986 34 E CA 0.199 56.601 56.400 0.004 0.000 0.974 34 E CB 0.992 30.695 29.700 0.005 0.000 1.030 34 E HN 0.430 nan 8.360 nan 0.000 0.490 35 G N 2.062 110.864 108.800 0.003 0.000 2.212 35 G HA2 -0.311 3.650 3.960 0.000 0.000 0.267 35 G HA3 -0.311 3.650 3.960 0.000 0.000 0.267 35 G C 0.363 175.265 174.900 0.003 0.000 1.002 35 G CA 0.596 45.697 45.100 0.003 0.000 0.729 35 G HN 0.289 nan 8.290 nan 0.000 0.517 36 I N 2.553 123.125 120.570 0.004 0.000 2.337 36 I HA 0.244 4.414 4.170 0.000 0.000 0.291 36 I C -1.544 174.575 176.117 0.004 0.000 1.046 36 I CA -2.274 59.029 61.300 0.005 0.000 1.324 36 I CB 1.057 39.061 38.000 0.006 0.000 1.409 36 I HN -0.094 nan 8.210 nan 0.000 0.494 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C -2.209 175.094 177.300 0.005 0.000 1.204 37 P CA -1.350 61.752 63.100 0.004 0.000 0.768 37 P CB 0.245 31.947 31.700 0.004 0.000 0.842 38 P HA -0.237 nan 4.420 nan 0.000 0.219 38 P C 0.507 177.811 177.300 0.007 0.000 1.153 38 P CA 1.869 64.972 63.100 0.005 0.000 0.865 38 P CB -0.352 31.351 31.700 0.005 0.000 0.788 39 D N -2.192 118.212 120.400 0.007 0.000 2.336 39 D HA -0.061 4.580 4.640 0.000 0.000 0.229 39 D C 1.385 177.690 176.300 0.008 0.000 1.061 39 D CA 0.316 54.321 54.000 0.008 0.000 0.875 39 D CB -0.740 40.064 40.800 0.007 0.000 0.904 39 D HN 0.233 nan 8.370 nan 0.000 0.525 40 Q N -0.281 119.523 119.800 0.008 0.000 2.198 40 Q HA 0.173 4.514 4.340 0.000 0.000 0.209 40 Q C -0.378 175.628 176.000 0.010 0.000 0.848 40 Q CA -0.079 55.728 55.803 0.008 0.000 0.974 40 Q CB 0.498 29.241 28.738 0.008 0.000 1.115 40 Q HN 0.316 nan 8.270 nan 0.000 0.494 41 Q N 0.534 120.340 119.800 0.010 0.000 2.330 41 Q HA 0.448 4.788 4.340 0.000 0.000 0.269 41 Q C -1.027 174.980 176.000 0.012 0.000 1.022 41 Q CA -0.415 55.395 55.803 0.011 0.000 0.796 41 Q CB 2.014 30.757 28.738 0.009 0.000 1.271 41 Q HN 0.014 nan 8.270 nan 0.000 0.450 42 R N 2.550 123.058 120.500 0.015 0.000 2.437 42 R HA 0.549 4.889 4.340 0.000 0.000 0.310 42 R C -0.887 175.424 176.300 0.018 0.000 0.955 42 R CA -0.591 55.516 56.100 0.013 0.000 0.851 42 R CB 1.429 31.737 30.300 0.013 0.000 1.161 42 R HN 0.427 nan 8.270 nan 0.000 0.446 43 L N 3.957 125.185 121.223 0.007 0.000 2.334 43 L HA 0.635 4.976 4.340 0.000 0.000 0.273 43 L C -0.393 176.479 176.870 0.003 0.000 1.013 43 L CA -0.919 53.928 54.840 0.011 0.000 0.816 43 L CB 1.739 43.791 42.059 -0.012 0.000 1.278 43 L HN 0.478 nan 8.230 nan 0.000 0.431 44 I N 1.869 122.468 120.570 0.048 0.000 2.582 44 I HA 0.446 4.616 4.170 0.000 0.000 0.292 44 I C -1.400 174.805 176.117 0.146 0.000 1.066 44 I CA -0.381 60.949 61.300 0.049 0.000 1.053 44 I CB 2.486 40.516 38.000 0.051 0.000 1.241 44 I HN 0.325 nan 8.210 nan 0.000 0.421 45 F N 5.531 125.424 119.950 -0.095 0.000 2.588 45 F HA 0.642 5.170 4.527 0.000 0.000 0.314 45 F C 0.307 176.084 175.800 -0.039 0.000 1.134 45 F CA -0.385 57.583 58.000 -0.053 0.000 0.961 45 F CB 1.905 40.852 39.000 -0.088 0.000 1.239 45 F HN 0.632 nan 8.300 nan 0.000 0.448 46 A N 3.595 126.006 122.820 -0.680 0.000 2.791 46 A HA 0.209 4.529 4.320 0.000 0.000 0.292 46 A C 1.498 178.955 177.584 -0.213 0.000 1.487 46 A CA 1.503 53.220 52.037 -0.533 0.000 0.760 46 A CB -2.210 16.460 19.000 -0.549 0.000 1.031 46 A HN 2.780 nan 8.150 nan 0.000 0.503 47 G N -2.209 106.497 108.800 -0.157 0.000 2.143 47 G HA2 -0.195 3.766 3.960 0.000 0.000 0.249 47 G HA3 -0.195 3.766 3.960 0.000 0.000 0.249 47 G C -0.045 174.826 174.900 -0.049 0.000 0.981 47 G CA 1.221 46.267 45.100 -0.090 0.000 0.665 47 G HN 1.345 nan 8.290 nan 0.000 0.528 48 K N -0.280 120.095 120.400 -0.042 0.000 2.464 48 K HA 0.463 4.784 4.320 0.000 0.000 0.253 48 K C -0.014 176.560 176.600 -0.043 0.000 0.933 48 K CA -0.681 55.596 56.287 -0.017 0.000 0.801 48 K CB 1.561 34.077 32.500 0.027 0.000 1.271 48 K HN 0.208 nan 8.250 nan 0.000 0.430 49 Q N 2.387 122.171 119.800 -0.026 0.000 2.304 49 Q HA 0.221 4.561 4.340 0.000 0.000 0.260 49 Q C -0.538 175.421 176.000 -0.069 0.000 0.965 49 Q CA -0.112 55.670 55.803 -0.035 0.000 0.898 49 Q CB 0.690 29.425 28.738 -0.005 0.000 1.196 49 Q HN 0.315 nan 8.270 nan 0.000 0.402 50 L N 3.247 124.393 121.223 -0.129 0.000 2.349 50 L HA 0.205 4.545 4.340 0.000 0.000 0.275 50 L C 0.429 177.310 176.870 0.019 0.000 1.115 50 L CA -0.267 54.446 54.840 -0.212 0.000 0.820 50 L CB 0.495 42.377 42.059 -0.295 0.000 1.135 50 L HN 0.499 nan 8.230 nan 0.000 0.445 51 E N 1.913 122.219 120.200 0.176 0.000 2.249 51 E HA 0.072 4.422 4.350 0.000 0.000 0.280 51 E C -0.277 176.393 176.600 0.118 0.000 1.016 51 E CA -0.666 55.816 56.400 0.137 0.000 0.830 51 E CB 1.521 31.309 29.700 0.148 0.000 1.081 51 E HN 0.491 nan 8.360 nan 0.000 0.395 52 D N 2.593 123.035 120.400 0.070 0.000 2.172 52 D HA -0.142 4.498 4.640 0.000 0.000 0.196 52 D C 1.676 178.007 176.300 0.051 0.000 0.999 52 D CA 1.573 55.604 54.000 0.051 0.000 0.856 52 D CB -0.139 40.681 40.800 0.033 0.000 0.934 52 D HN 0.715 nan 8.370 nan 0.000 0.453 53 G N -0.584 108.246 108.800 0.050 0.000 2.985 53 G HA2 -0.039 3.921 3.960 0.000 0.000 0.209 53 G HA3 -0.039 3.921 3.960 0.000 0.000 0.209 53 G C 0.708 175.626 174.900 0.031 0.000 1.165 53 G CA -0.221 44.900 45.100 0.034 0.000 0.776 53 G HN 0.019 nan 8.290 nan 0.000 0.541 54 R N 0.184 120.719 120.500 0.059 0.000 2.700 54 R HA 0.578 4.918 4.340 0.000 0.000 0.253 54 R C 0.063 176.398 176.300 0.059 0.000 1.091 54 R CA -0.283 55.832 56.100 0.026 0.000 1.104 54 R CB 0.065 30.360 30.300 -0.009 0.000 1.202 54 R HN 0.156 nan 8.270 nan 0.000 0.532 55 T N -2.878 111.685 114.554 0.014 0.000 2.942 55 T HA 0.388 4.738 4.350 0.000 0.000 0.289 55 T C 1.647 176.397 174.700 0.084 0.000 1.044 55 T CA -0.936 61.185 62.100 0.035 0.000 1.023 55 T CB 1.092 69.955 68.868 -0.007 0.000 1.123 55 T HN 0.371 nan 8.240 nan 0.000 0.512 56 L N 1.266 122.530 121.223 0.069 0.000 1.990 56 L HA -0.177 4.163 4.340 0.000 0.000 0.213 56 L C 3.181 180.076 176.870 0.043 0.000 1.072 56 L CA 2.100 56.976 54.840 0.060 0.000 0.755 56 L CB -0.962 41.079 42.059 -0.030 0.000 0.889 56 L HN 0.981 nan 8.230 nan 0.000 0.432 57 S N -0.934 114.764 115.700 -0.002 0.000 2.420 57 S HA -0.240 4.230 4.470 0.000 0.000 0.237 57 S C 1.535 176.116 174.600 -0.032 0.000 1.023 57 S CA 1.580 59.772 58.200 -0.013 0.000 0.991 57 S CB -0.556 62.630 63.200 -0.023 0.000 0.792 57 S HN 0.397 nan 8.310 nan 0.000 0.488 58 D N 0.508 120.850 120.400 -0.098 0.000 2.263 58 D HA -0.048 4.592 4.640 0.000 0.000 0.208 58 D C 0.720 176.840 176.300 -0.299 0.000 0.971 58 D CA 1.039 54.887 54.000 -0.254 0.000 0.867 58 D CB -0.266 40.278 40.800 -0.427 0.000 0.929 58 D HN 0.650 nan 8.370 nan 0.000 0.492 59 Y N -0.423 119.896 120.300 0.031 0.000 2.507 59 Y HA 0.135 4.685 4.550 0.000 0.000 0.254 59 Y C 0.715 176.692 175.900 0.128 0.000 1.171 59 Y CA -0.470 57.686 58.100 0.093 0.000 1.238 59 Y CB 0.051 38.579 38.460 0.113 0.000 1.148 59 Y HN -0.206 nan 8.280 nan 0.000 0.525 60 N N 0.960 119.753 118.700 0.155 0.000 2.725 60 N HA -0.234 4.506 4.740 0.000 0.000 0.249 60 N C -0.800 174.769 175.510 0.099 0.000 1.103 60 N CA 0.357 53.484 53.050 0.129 0.000 0.707 60 N CB -1.465 37.130 38.487 0.181 0.000 1.043 60 N HN 0.401 nan 8.380 nan 0.000 0.553 61 I N 1.261 121.793 120.570 -0.062 0.000 2.406 61 I HA 0.013 4.183 4.170 0.000 0.000 0.293 61 I C 1.169 177.191 176.117 -0.158 0.000 1.101 61 I CA 0.137 61.233 61.300 -0.339 0.000 1.334 61 I CB 0.403 38.112 38.000 -0.485 0.000 1.421 61 I HN 0.187 nan 8.210 nan 0.000 0.513 62 Q N 5.872 125.612 119.800 -0.100 0.000 2.527 62 Q HA 0.363 4.703 4.340 0.000 0.000 0.220 62 Q C -0.214 175.746 176.000 -0.065 0.000 1.014 62 Q CA -1.188 54.584 55.803 -0.050 0.000 0.978 62 Q CB 1.037 29.778 28.738 0.006 0.000 1.245 62 Q HN 0.407 nan 8.270 nan 0.000 0.513 63 K N 0.899 121.274 120.400 -0.042 0.000 2.484 63 K HA -0.085 4.235 4.320 0.000 0.000 0.280 63 K C -0.448 176.136 176.600 -0.026 0.000 1.013 63 K CA 0.435 56.691 56.287 -0.053 0.000 1.029 63 K CB 0.586 33.071 32.500 -0.025 0.000 0.902 63 K HN 0.710 nan 8.250 nan 0.000 0.481 64 E N -0.014 120.139 120.200 -0.079 0.000 3.628 64 E HA -0.157 4.194 4.350 0.000 0.000 0.309 64 E C -0.931 175.769 176.600 0.167 0.000 0.839 64 E CA 1.148 57.590 56.400 0.069 0.000 1.123 64 E CB -1.325 28.495 29.700 0.200 0.000 1.568 64 E HN 0.712 nan 8.360 nan 0.000 0.440 65 S N 0.052 115.769 115.700 0.028 0.000 2.585 65 S HA 0.389 4.860 4.470 0.000 0.000 0.273 65 S C 0.146 174.845 174.600 0.165 0.000 1.339 65 S CA 0.132 58.385 58.200 0.088 0.000 1.028 65 S CB 1.113 64.208 63.200 -0.175 0.000 0.906 65 S HN 0.196 nan 8.310 nan 0.000 0.528 66 T N 3.753 118.485 114.554 0.297 0.000 2.792 66 T HA 0.548 4.899 4.350 0.000 0.000 0.280 66 T C -0.730 174.154 174.700 0.306 0.000 0.990 66 T CA -0.533 61.729 62.100 0.270 0.000 0.960 66 T CB 0.724 69.723 68.868 0.217 0.000 0.939 66 T HN 0.162 nan 8.240 nan 0.000 0.439 67 L N 2.391 123.717 121.223 0.172 0.000 2.331 67 L HA 0.603 4.943 4.340 0.000 0.000 0.268 67 L C -0.185 176.740 176.870 0.092 0.000 1.015 67 L CA -0.734 54.236 54.840 0.216 0.000 0.807 67 L CB 1.036 43.143 42.059 0.080 0.000 1.293 67 L HN 0.639 nan 8.230 nan 0.000 0.451 68 H N -0.019 119.104 119.070 0.089 0.000 2.524 68 H HA 0.674 5.230 4.556 0.000 0.000 0.353 68 H C -1.153 174.195 175.328 0.032 0.000 1.136 68 H CA -0.570 55.509 56.048 0.053 0.000 1.193 68 H CB 1.884 31.669 29.762 0.039 0.000 1.558 68 H HN 0.329 nan 8.280 nan 0.000 0.515 69 L N 3.452 124.749 121.223 0.123 0.000 2.322 69 L HA 0.603 4.944 4.340 0.000 0.000 0.281 69 L C -1.338 175.576 176.870 0.074 0.000 1.014 69 L CA -0.504 54.379 54.840 0.072 0.000 0.815 69 L CB 1.207 43.288 42.059 0.038 0.000 1.247 69 L HN 0.454 nan 8.230 nan 0.000 0.421 70 V N 5.231 125.176 119.914 0.052 0.000 2.769 70 V HA 0.465 4.586 4.120 0.000 0.000 0.312 70 V C -0.491 175.618 176.094 0.026 0.000 1.061 70 V CA -0.805 61.519 62.300 0.039 0.000 0.931 70 V CB 2.010 33.851 31.823 0.030 0.000 1.010 70 V HN 0.613 nan 8.190 nan 0.000 0.433 71 L N 4.109 125.344 121.223 0.021 0.000 2.305 71 L HA 0.445 4.786 4.340 0.000 0.000 0.281 71 L C 0.578 177.455 176.870 0.013 0.000 1.085 71 L CA 0.375 55.224 54.840 0.016 0.000 0.813 71 L CB 0.748 42.816 42.059 0.014 0.000 1.157 71 L HN 0.512 nan 8.230 nan 0.000 0.436 72 R N 4.392 124.898 120.500 0.011 0.000 2.390 72 R HA 0.522 4.863 4.340 0.000 0.000 0.291 72 R C -0.836 175.468 176.300 0.008 0.000 1.070 72 R CA -0.431 55.674 56.100 0.009 0.000 1.014 72 R CB 0.701 31.006 30.300 0.009 0.000 1.007 72 R HN 0.563 nan 8.270 nan 0.000 0.466 73 L N 1.544 122.771 121.223 0.007 0.000 2.298 73 L HA 0.832 5.172 4.340 0.000 0.000 0.268 73 L C 0.506 177.379 176.870 0.005 0.000 1.010 73 L CA -0.790 54.054 54.840 0.006 0.000 0.812 73 L CB 1.570 43.633 42.059 0.006 0.000 1.331 73 L HN 0.781 nan 8.230 nan 0.000 0.450 74 R N 0.000 120.503 120.500 0.005 0.000 0.000 74 R HA 0.000 4.340 4.340 0.000 0.000 0.000 74 R CA 0.000 nan 56.100 nan 0.000 0.000 74 R CB 0.000 nan 30.300 nan 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000