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 3mhs_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.765 122.459 119.800 -0.175 0.000 2.257 2 Q HA 0.804 5.144 4.340 -0.000 0.000 0.255 2 Q C -0.658 175.082 176.000 -0.432 0.000 0.920 2 Q CA -0.655 54.974 55.803 -0.291 0.000 0.927 2 Q CB 2.177 30.727 28.738 -0.313 0.000 1.229 2 Q HN 0.655 nan 8.270 nan 0.000 0.433 3 I N -2.303 117.983 120.570 -0.474 0.000 3.206 3 I HA 0.679 4.849 4.170 -0.000 0.000 0.313 3 I C -1.131 174.595 176.117 -0.651 0.000 1.103 3 I CA -1.209 59.773 61.300 -0.530 0.000 0.985 3 I CB 1.553 39.386 38.000 -0.278 0.000 1.240 3 I HN 0.294 nan 8.210 nan 0.000 0.464 4 F N 1.345 121.254 119.950 -0.069 0.000 2.561 4 F HA 0.762 5.289 4.527 -0.000 0.000 0.321 4 F C -0.346 175.397 175.800 -0.095 0.000 1.065 4 F CA -1.000 56.959 58.000 -0.068 0.000 0.934 4 F CB 2.182 41.148 39.000 -0.056 0.000 1.215 4 F HN 0.106 nan 8.300 nan 0.000 0.471 5 V N 1.758 121.744 119.914 0.120 0.000 2.525 5 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 5 V C -0.560 175.528 176.094 -0.010 0.000 1.034 5 V CA -1.252 61.051 62.300 0.005 0.000 0.863 5 V CB 1.770 33.590 31.823 -0.004 0.000 0.999 5 V HN 0.636 nan 8.190 nan 0.000 0.423 6 K N 3.686 124.033 120.400 -0.088 0.000 2.273 6 K HA 0.419 4.739 4.320 -0.000 0.000 0.287 6 K C 0.671 177.270 176.600 -0.002 0.000 1.089 6 K CA -0.231 56.026 56.287 -0.049 0.000 0.909 6 K CB 0.699 33.162 32.500 -0.061 0.000 1.123 6 K HN 0.937 nan 8.250 nan 0.000 0.473 7 T N 0.477 115.037 114.554 0.010 0.000 2.729 7 T HA 0.113 4.463 4.350 -0.000 0.000 0.298 7 T C 1.631 176.347 174.700 0.026 0.000 1.013 7 T CA -0.619 61.491 62.100 0.017 0.000 0.957 7 T CB 0.397 69.272 68.868 0.013 0.000 1.130 7 T HN 0.512 nan 8.240 nan 0.000 0.526 8 L N 0.688 121.924 121.223 0.022 0.000 2.079 8 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 8 L C 3.131 180.013 176.870 0.020 0.000 1.081 8 L CA 1.939 56.793 54.840 0.022 0.000 0.752 8 L CB -1.102 40.967 42.059 0.016 0.000 0.896 8 L HN 1.001 nan 8.230 nan 0.000 0.433 9 T N -3.958 110.605 114.554 0.016 0.000 3.085 9 T HA 0.146 4.496 4.350 -0.000 0.000 0.263 9 T C 1.490 176.198 174.700 0.014 0.000 1.127 9 T CA 0.677 62.785 62.100 0.013 0.000 1.103 9 T CB 0.429 69.302 68.868 0.009 0.000 0.921 9 T HN 0.533 nan 8.240 nan 0.000 0.510 10 G N 1.297 110.108 108.800 0.019 0.000 2.213 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 10 G C 0.045 174.950 174.900 0.007 0.000 0.991 10 G CA 0.097 45.209 45.100 0.020 0.000 0.629 10 G HN 0.832 nan 8.290 nan 0.000 0.517 11 K N 1.674 122.077 120.400 0.004 0.000 2.451 11 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 11 K C -0.309 176.290 176.600 -0.002 0.000 1.020 11 K CA 0.635 56.921 56.287 -0.002 0.000 1.008 11 K CB 0.110 32.612 32.500 0.003 0.000 0.917 11 K HN 0.120 nan 8.250 nan 0.000 0.478 12 T N 5.729 120.275 114.554 -0.014 0.000 2.799 12 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 12 T C 0.133 174.855 174.700 0.036 0.000 0.973 12 T CA -0.690 61.406 62.100 -0.008 0.000 1.035 12 T CB 0.408 69.226 68.868 -0.083 0.000 0.932 12 T HN 0.604 nan 8.240 nan 0.000 0.469 13 I N -0.368 120.249 120.570 0.078 0.000 2.910 13 I HA 0.778 4.948 4.170 -0.000 0.000 0.310 13 I C -0.452 175.775 176.117 0.183 0.000 1.043 13 I CA -0.888 60.471 61.300 0.099 0.000 1.053 13 I CB 2.223 40.252 38.000 0.049 0.000 1.242 13 I HN 0.340 nan 8.210 nan 0.000 0.452 14 T N 4.642 119.278 114.554 0.137 0.000 2.823 14 T HA 0.650 5.000 4.350 -0.000 0.000 0.279 14 T C -0.303 174.371 174.700 -0.043 0.000 0.998 14 T CA -0.502 61.631 62.100 0.056 0.000 0.994 14 T CB 1.484 70.392 68.868 0.066 0.000 0.960 14 T HN 0.383 nan 8.240 nan 0.000 0.448 15 L N 2.021 123.171 121.223 -0.121 0.000 2.342 15 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 15 L C -0.089 176.701 176.870 -0.134 0.000 1.008 15 L CA -1.181 53.597 54.840 -0.103 0.000 0.818 15 L CB 1.875 43.878 42.059 -0.093 0.000 1.296 15 L HN 0.497 nan 8.230 nan 0.000 0.427 16 E N 2.523 122.667 120.200 -0.094 0.000 2.115 16 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 16 E C -1.143 175.410 176.600 -0.078 0.000 0.987 16 E CA -0.498 55.849 56.400 -0.089 0.000 0.797 16 E CB 1.262 30.925 29.700 -0.063 0.000 1.086 16 E HN 0.387 nan 8.360 nan 0.000 0.397 17 V N 0.985 120.848 119.914 -0.086 0.000 3.159 17 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 17 V C -0.588 175.468 176.094 -0.064 0.000 1.190 17 V CA -1.037 61.220 62.300 -0.072 0.000 1.037 17 V CB 2.094 33.867 31.823 -0.084 0.000 1.060 17 V HN 0.537 nan 8.190 nan 0.000 0.437 18 E N 1.848 122.019 120.200 -0.049 0.000 2.222 18 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 18 E C -2.158 174.418 176.600 -0.041 0.000 0.982 18 E CA -2.078 54.296 56.400 -0.042 0.000 0.842 18 E CB 1.989 31.671 29.700 -0.030 0.000 1.144 18 E HN 0.507 nan 8.360 nan 0.000 0.397 19 P HA -0.161 nan 4.420 nan 0.000 0.217 19 P C 1.118 178.405 177.300 -0.020 0.000 1.148 19 P CA 1.455 64.535 63.100 -0.032 0.000 0.828 19 P CB 0.213 31.898 31.700 -0.026 0.000 0.783 20 S N -2.856 112.833 115.700 -0.018 0.000 2.562 20 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 20 S C 0.669 175.264 174.600 -0.008 0.000 0.975 20 S CA -0.133 58.060 58.200 -0.011 0.000 0.918 20 S CB -0.821 62.372 63.200 -0.012 0.000 0.772 20 S HN 0.017 nan 8.310 nan 0.000 0.531 21 D N 3.786 124.178 120.400 -0.013 0.000 2.443 21 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 21 D C 0.658 176.959 176.300 0.003 0.000 1.136 21 D CA 0.601 54.595 54.000 -0.011 0.000 0.879 21 D CB 1.179 41.965 40.800 -0.023 0.000 1.195 21 D HN 0.490 nan 8.370 nan 0.000 0.443 22 T N -0.702 113.856 114.554 0.007 0.000 2.882 22 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 22 T C 1.786 176.499 174.700 0.022 0.000 1.014 22 T CA -0.910 61.204 62.100 0.023 0.000 1.049 22 T CB 0.838 69.717 68.868 0.019 0.000 1.001 22 T HN 0.114 nan 8.240 nan 0.000 0.525 23 I N 0.854 121.449 120.570 0.043 0.000 2.264 23 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 23 I C 2.377 178.498 176.117 0.008 0.000 1.111 23 I CA 1.336 62.650 61.300 0.024 0.000 1.382 23 I CB -1.603 36.423 38.000 0.044 0.000 1.060 23 I HN 0.746 nan 8.210 nan 0.000 0.418 24 E N 0.718 120.926 120.200 0.014 0.000 2.085 24 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 24 E C 2.040 178.640 176.600 -0.001 0.000 0.994 24 E CA 1.383 57.787 56.400 0.007 0.000 0.801 24 E CB -0.378 29.327 29.700 0.009 0.000 0.743 24 E HN 0.512 nan 8.360 nan 0.000 0.453 25 N N 0.171 118.870 118.700 -0.002 0.000 2.142 25 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 25 N C 1.710 177.210 175.510 -0.015 0.000 1.023 25 N CA 1.170 54.215 53.050 -0.008 0.000 0.852 25 N CB 0.158 38.639 38.487 -0.009 0.000 0.998 25 N HN 0.017 nan 8.380 nan 0.000 0.424 26 V N 1.674 121.576 119.914 -0.019 0.000 2.295 26 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 26 V C 2.239 178.319 176.094 -0.024 0.000 1.049 26 V CA 1.594 63.877 62.300 -0.029 0.000 1.024 26 V CB -0.405 31.394 31.823 -0.040 0.000 0.648 26 V HN 0.311 nan 8.190 nan 0.000 0.447 27 K N 0.168 120.558 120.400 -0.018 0.000 2.097 27 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 27 K C 2.300 178.894 176.600 -0.010 0.000 1.049 27 K CA 1.371 57.650 56.287 -0.013 0.000 0.933 27 K CB -0.405 32.090 32.500 -0.008 0.000 0.717 27 K HN 0.478 nan 8.250 nan 0.000 0.442 28 A N 1.931 124.746 122.820 -0.009 0.000 1.902 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 28 A C 1.873 179.451 177.584 -0.010 0.000 1.181 28 A CA 1.584 53.616 52.037 -0.008 0.000 0.623 28 A CB -0.282 18.714 19.000 -0.007 0.000 0.818 28 A HN 0.203 nan 8.150 nan 0.000 0.443 29 K N -0.592 119.799 120.400 -0.014 0.000 2.097 29 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 29 K C 1.717 178.309 176.600 -0.014 0.000 1.050 29 K CA 1.326 57.603 56.287 -0.016 0.000 0.938 29 K CB -0.279 32.207 32.500 -0.024 0.000 0.718 29 K HN 0.537 nan 8.250 nan 0.000 0.442 30 I N 1.058 121.620 120.570 -0.013 0.000 2.353 30 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 30 I C 2.780 178.894 176.117 -0.005 0.000 1.119 30 I CA 1.072 62.366 61.300 -0.009 0.000 1.417 30 I CB -0.171 37.823 38.000 -0.010 0.000 1.078 30 I HN 0.264 nan 8.210 nan 0.000 0.421 31 Q N 0.927 120.724 119.800 -0.005 0.000 2.084 31 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 31 Q C 1.687 177.686 176.000 -0.002 0.000 0.978 31 Q CA 2.204 58.006 55.803 -0.003 0.000 0.844 31 Q CB -0.059 28.678 28.738 -0.002 0.000 0.898 31 Q HN 0.390 nan 8.270 nan 0.000 0.426 32 D N -0.390 120.008 120.400 -0.004 0.000 2.264 32 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 32 D C 1.427 177.725 176.300 -0.002 0.000 0.966 32 D CA 1.012 55.011 54.000 -0.003 0.000 0.864 32 D CB 0.270 41.068 40.800 -0.005 0.000 0.933 32 D HN 0.223 nan 8.370 nan 0.000 0.499 33 K N -0.429 119.970 120.400 -0.002 0.000 2.168 33 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 33 K C 1.490 178.092 176.600 0.003 0.000 1.049 33 K CA 0.582 56.869 56.287 0.001 0.000 0.974 33 K CB 0.343 32.844 32.500 0.002 0.000 0.792 33 K HN 0.042 nan 8.250 nan 0.000 0.463 34 E N -0.491 119.710 120.200 0.002 0.000 2.431 34 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 34 E C 0.872 177.474 176.600 0.003 0.000 0.995 34 E CA 0.488 56.890 56.400 0.004 0.000 0.915 34 E CB 1.019 30.722 29.700 0.004 0.000 0.930 34 E HN 0.453 nan 8.360 nan 0.000 0.496 35 G N 2.067 110.868 108.800 0.002 0.000 2.147 35 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 35 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 35 G C 0.218 175.119 174.900 0.002 0.000 1.005 35 G CA 0.333 45.434 45.100 0.002 0.000 0.713 35 G HN 0.224 nan 8.290 nan 0.000 0.515 36 I N 1.506 122.077 120.570 0.002 0.000 2.336 36 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 36 I C -1.938 174.180 176.117 0.002 0.000 0.991 36 I CA -2.678 58.624 61.300 0.003 0.000 1.227 36 I CB 1.837 39.840 38.000 0.004 0.000 1.366 36 I HN -0.152 nan 8.210 nan 0.000 0.466 37 P HA 0.132 nan 4.420 nan 0.000 0.269 37 P C -2.203 175.099 177.300 0.002 0.000 1.215 37 P CA -1.304 61.797 63.100 0.002 0.000 0.780 37 P CB 0.123 31.825 31.700 0.002 0.000 0.898 38 P HA -0.195 nan 4.420 nan 0.000 0.218 38 P C 0.830 178.132 177.300 0.003 0.000 1.148 38 P CA 1.570 64.671 63.100 0.001 0.000 0.822 38 P CB -0.231 31.470 31.700 0.001 0.000 0.784 39 D N -1.088 119.314 120.400 0.004 0.000 2.348 39 D HA -0.161 4.479 4.640 -0.000 0.000 0.216 39 D C 1.571 177.875 176.300 0.006 0.000 0.970 39 D CA 1.071 55.075 54.000 0.006 0.000 0.889 39 D CB -1.020 39.784 40.800 0.006 0.000 0.912 39 D HN 0.277 nan 8.370 nan 0.000 0.524 40 Q N -0.560 119.243 119.800 0.005 0.000 2.396 40 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 40 Q C 0.290 176.294 176.000 0.006 0.000 0.906 40 Q CA 0.037 55.843 55.803 0.006 0.000 0.927 40 Q CB 0.445 29.186 28.738 0.005 0.000 1.069 40 Q HN 0.402 nan 8.270 nan 0.000 0.523 41 Q N 1.283 121.086 119.800 0.005 0.000 2.286 41 Q HA 0.251 4.591 4.340 -0.000 0.000 0.257 41 Q C -0.603 175.400 176.000 0.005 0.000 0.941 41 Q CA 0.195 56.001 55.803 0.005 0.000 0.912 41 Q CB 0.909 29.647 28.738 0.001 0.000 1.192 41 Q HN 0.029 nan 8.270 nan 0.000 0.410 42 R N 2.510 123.015 120.500 0.008 0.000 2.393 42 R HA 0.422 4.762 4.340 -0.000 0.000 0.315 42 R C -1.206 175.101 176.300 0.011 0.000 0.952 42 R CA -0.974 55.130 56.100 0.008 0.000 0.842 42 R CB 0.924 31.231 30.300 0.011 0.000 1.163 42 R HN 0.300 nan 8.270 nan 0.000 0.450 43 L N 4.761 125.983 121.223 -0.002 0.000 2.287 43 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 43 L C -0.604 176.266 176.870 0.001 0.000 1.022 43 L CA -0.444 54.395 54.840 -0.002 0.000 0.814 43 L CB 1.420 43.456 42.059 -0.037 0.000 1.217 43 L HN 0.478 nan 8.230 nan 0.000 0.420 44 I N 4.305 124.915 120.570 0.066 0.000 2.404 44 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 44 I C -0.655 175.590 176.117 0.212 0.000 0.992 44 I CA -0.674 60.680 61.300 0.090 0.000 1.149 44 I CB 1.344 39.397 38.000 0.088 0.000 1.315 44 I HN 0.377 nan 8.210 nan 0.000 0.446 45 F N 4.609 124.550 119.950 -0.016 0.000 2.581 45 F HA 0.644 5.171 4.527 0.000 0.000 0.311 45 F C 0.632 176.454 175.800 0.037 0.000 1.113 45 F CA -0.453 57.569 58.000 0.036 0.000 0.935 45 F CB 1.870 40.861 39.000 -0.015 0.000 1.232 45 F HN 0.709 nan 8.300 nan 0.000 0.445 46 A N 3.513 125.933 122.820 -0.667 0.000 2.783 46 A HA 0.136 4.456 4.320 -0.000 0.000 0.292 46 A C 1.604 179.084 177.584 -0.174 0.000 1.495 46 A CA 1.664 53.407 52.037 -0.489 0.000 0.787 46 A CB -2.208 16.493 19.000 -0.498 0.000 1.017 46 A HN 2.742 nan 8.150 nan 0.000 0.516 47 G N -2.436 106.291 108.800 -0.122 0.000 2.176 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 47 G C -0.006 174.889 174.900 -0.009 0.000 0.979 47 G CA 0.992 46.056 45.100 -0.060 0.000 0.641 47 G HN 1.212 nan 8.290 nan 0.000 0.530 48 K N 0.110 120.522 120.400 0.019 0.000 2.318 48 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 48 K C 0.025 176.631 176.600 0.010 0.000 0.942 48 K CA -0.747 55.572 56.287 0.054 0.000 0.808 48 K CB 1.931 34.522 32.500 0.152 0.000 1.189 48 K HN 0.249 nan 8.250 nan 0.000 0.428 49 Q N 3.494 123.301 119.800 0.011 0.000 2.286 49 Q HA 0.217 4.557 4.340 -0.000 0.000 0.257 49 Q C -0.952 174.995 176.000 -0.089 0.000 0.941 49 Q CA -0.474 55.315 55.803 -0.025 0.000 0.912 49 Q CB 0.623 29.365 28.738 0.006 0.000 1.192 49 Q HN 0.494 nan 8.270 nan 0.000 0.410 50 L N 3.544 124.644 121.223 -0.205 0.000 2.331 50 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 50 L C 0.130 176.966 176.870 -0.057 0.000 1.106 50 L CA -0.431 54.185 54.840 -0.373 0.000 0.824 50 L CB 0.714 42.496 42.059 -0.463 0.000 1.142 50 L HN 0.604 nan 8.230 nan 0.000 0.443 51 E N 1.965 122.241 120.200 0.128 0.000 2.179 51 E HA 0.235 4.585 4.350 -0.000 0.000 0.275 51 E C -0.949 175.724 176.600 0.122 0.000 0.945 51 E CA -0.825 55.656 56.400 0.134 0.000 0.792 51 E CB 1.658 31.462 29.700 0.173 0.000 1.125 51 E HN 0.393 nan 8.360 nan 0.000 0.397 52 D N 0.467 120.909 120.400 0.070 0.000 2.506 52 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 52 D C 1.337 177.672 176.300 0.059 0.000 1.143 52 D CA 1.590 55.622 54.000 0.054 0.000 0.871 52 D CB 0.553 41.373 40.800 0.034 0.000 1.190 52 D HN 0.697 nan 8.370 nan 0.000 0.459 53 G N 1.588 110.417 108.800 0.049 0.000 2.225 53 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 53 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 53 G C 0.439 175.365 174.900 0.042 0.000 0.988 53 G CA -0.033 45.089 45.100 0.038 0.000 0.625 53 G HN 0.504 nan 8.290 nan 0.000 0.527 54 R N 0.780 121.327 120.500 0.079 0.000 2.596 54 R HA 0.638 4.978 4.340 -0.000 0.000 0.267 54 R C 0.545 176.906 176.300 0.101 0.000 1.026 54 R CA 0.226 56.374 56.100 0.079 0.000 1.087 54 R CB 0.892 31.273 30.300 0.135 0.000 1.132 54 R HN 0.439 nan 8.270 nan 0.000 0.531 55 T N -2.359 112.234 114.554 0.065 0.000 2.944 55 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 55 T C 1.640 176.422 174.700 0.135 0.000 1.010 55 T CA -0.914 61.227 62.100 0.068 0.000 1.025 55 T CB 0.877 69.756 68.868 0.018 0.000 1.079 55 T HN 0.440 nan 8.240 nan 0.000 0.516 56 L N 1.169 122.444 121.223 0.085 0.000 2.042 56 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 56 L C 3.189 180.098 176.870 0.065 0.000 1.076 56 L CA 1.892 56.774 54.840 0.070 0.000 0.749 56 L CB -0.854 41.190 42.059 -0.025 0.000 0.893 56 L HN 0.965 nan 8.230 nan 0.000 0.432 57 S N -1.074 114.639 115.700 0.021 0.000 2.400 57 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 57 S C 1.519 176.114 174.600 -0.009 0.000 1.025 57 S CA 1.352 59.554 58.200 0.004 0.000 0.993 57 S CB -0.504 62.690 63.200 -0.010 0.000 0.808 57 S HN 0.390 nan 8.310 nan 0.000 0.478 58 D N 0.664 121.034 120.400 -0.051 0.000 2.265 58 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 58 D C 0.658 176.792 176.300 -0.277 0.000 0.977 58 D CA 1.096 54.975 54.000 -0.201 0.000 0.871 58 D CB -0.265 40.324 40.800 -0.351 0.000 0.925 58 D HN 0.639 nan 8.370 nan 0.000 0.485 59 Y N -0.156 120.164 120.300 0.033 0.000 2.507 59 Y HA 0.185 4.735 4.550 -0.000 0.000 0.254 59 Y C 0.667 176.640 175.900 0.122 0.000 1.171 59 Y CA -0.400 57.754 58.100 0.091 0.000 1.238 59 Y CB -0.288 38.233 38.460 0.102 0.000 1.148 59 Y HN -0.096 nan 8.280 nan 0.000 0.525 60 N N 0.916 119.709 118.700 0.156 0.000 2.747 60 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 60 N C -0.754 174.799 175.510 0.071 0.000 1.107 60 N CA -0.090 53.036 53.050 0.126 0.000 0.707 60 N CB -0.863 37.731 38.487 0.178 0.000 1.054 60 N HN 0.276 nan 8.380 nan 0.000 0.555 61 I N 1.738 122.259 120.570 -0.083 0.000 2.396 61 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 61 I C 0.718 176.732 176.117 -0.172 0.000 1.056 61 I CA 0.084 61.176 61.300 -0.347 0.000 1.365 61 I CB 1.048 38.769 38.000 -0.466 0.000 1.407 61 I HN 0.133 nan 8.210 nan 0.000 0.509 62 Q N 5.321 125.039 119.800 -0.136 0.000 2.486 62 Q HA 0.335 4.675 4.340 -0.000 0.000 0.274 62 Q C -0.402 175.550 176.000 -0.079 0.000 1.076 62 Q CA -1.163 54.600 55.803 -0.065 0.000 0.872 62 Q CB 1.039 29.777 28.738 -0.001 0.000 1.383 62 Q HN 0.422 nan 8.270 nan 0.000 0.478 63 K N 0.951 121.318 120.400 -0.055 0.000 2.491 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.279 63 K C -0.427 176.149 176.600 -0.041 0.000 1.026 63 K CA 0.918 57.164 56.287 -0.069 0.000 1.070 63 K CB 0.083 32.559 32.500 -0.039 0.000 0.887 63 K HN 0.621 nan 8.250 nan 0.000 0.481 64 E N 0.809 120.945 120.200 -0.108 0.000 3.801 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.319 64 E C -0.748 175.968 176.600 0.195 0.000 0.784 64 E CA 0.826 57.246 56.400 0.034 0.000 1.183 64 E CB -1.159 28.658 29.700 0.194 0.000 1.601 64 E HN 0.712 nan 8.360 nan 0.000 0.441 65 S N 0.547 116.287 115.700 0.067 0.000 2.573 65 S HA 0.195 4.664 4.470 -0.000 0.000 0.277 65 S C 0.277 174.973 174.600 0.160 0.000 1.346 65 S CA 0.255 58.524 58.200 0.115 0.000 1.034 65 S CB 1.064 64.192 63.200 -0.120 0.000 0.879 65 S HN 0.167 nan 8.310 nan 0.000 0.528 66 T N 3.209 117.911 114.554 0.246 0.000 2.792 66 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 66 T C -0.240 174.504 174.700 0.073 0.000 0.990 66 T CA -0.547 61.636 62.100 0.138 0.000 0.960 66 T CB 0.423 69.331 68.868 0.067 0.000 0.939 66 T HN 0.333 nan 8.240 nan 0.000 0.439 67 L N 3.107 124.298 121.223 -0.054 0.000 2.379 67 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 67 L C -0.199 176.509 176.870 -0.269 0.000 1.084 67 L CA -0.958 53.866 54.840 -0.027 0.000 0.802 67 L CB 0.639 42.676 42.059 -0.037 0.000 1.175 67 L HN 0.675 nan 8.230 nan 0.000 0.448 68 H N 1.866 120.992 119.070 0.093 0.000 2.539 68 H HA 0.435 4.991 4.556 -0.000 0.000 0.332 68 H C -0.805 174.541 175.328 0.031 0.000 1.031 68 H CA -0.539 55.542 56.048 0.055 0.000 1.206 68 H CB 1.833 31.621 29.762 0.045 0.000 1.446 68 H HN 0.287 nan 8.280 nan 0.000 0.496 69 L N 5.490 126.765 121.223 0.088 0.000 2.275 69 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 69 L C -0.626 176.278 176.870 0.056 0.000 1.046 69 L CA -0.524 54.347 54.840 0.053 0.000 0.805 69 L CB 0.595 42.669 42.059 0.025 0.000 1.193 69 L HN 0.551 nan 8.230 nan 0.000 0.426 70 V N 2.943 122.883 119.914 0.042 0.000 3.167 70 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 70 V C -0.409 175.697 176.094 0.020 0.000 1.207 70 V CA -0.957 61.361 62.300 0.031 0.000 1.059 70 V CB 1.646 33.487 31.823 0.031 0.000 1.079 70 V HN 0.796 nan 8.190 nan 0.000 0.446 71 L N 0.198 121.431 121.223 0.016 0.000 2.585 71 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 71 L C 0.234 177.110 176.870 0.010 0.000 1.085 71 L CA -1.096 53.751 54.840 0.012 0.000 0.913 71 L CB 1.296 43.361 42.059 0.010 0.000 1.638 71 L HN 0.598 nan 8.230 nan 0.000 0.531 72 R N 0.548 121.053 120.500 0.008 0.000 2.514 72 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 72 R C -1.387 174.917 176.300 0.006 0.000 0.962 72 R CA -0.837 55.267 56.100 0.007 0.000 0.882 72 R CB 1.903 32.208 30.300 0.007 0.000 1.143 72 R HN 0.201 nan 8.270 nan 0.000 0.452 73 L N 4.292 125.518 121.223 0.005 0.000 2.283 73 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 73 L C -0.365 176.508 176.870 0.004 0.000 1.033 73 L CA -0.169 54.674 54.840 0.004 0.000 0.848 73 L CB 0.604 42.665 42.059 0.003 0.000 1.226 73 L HN 0.434 nan 8.230 nan 0.000 0.429 74 R N 3.187 123.690 120.500 0.004 0.000 2.390 74 R HA 0.707 5.047 4.340 -0.000 0.000 0.291 74 R C 0.139 176.441 176.300 0.003 0.000 1.070 74 R CA -0.053 56.050 56.100 0.004 0.000 1.014 74 R CB 1.044 31.346 30.300 0.004 0.000 1.007 74 R HN 0.807 nan 8.270 nan 0.000 0.466 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925