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 3f4f_1_B DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLEES ARGAGGFG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.308 176.300 0.013 0.000 2.045 6 D CA 0.000 54.008 54.000 0.013 0.000 0.868 6 D CB 0.000 40.808 40.800 0.013 0.000 0.688 7 K N 0.756 121.163 120.400 0.012 0.000 2.699 7 K HA 0.454 4.772 4.320 -0.004 0.000 0.210 7 K C -0.348 176.257 176.600 0.008 0.000 1.076 7 K CA 0.030 56.324 56.287 0.012 0.000 1.109 7 K CB 1.803 34.312 32.500 0.016 0.000 0.862 7 K HN 0.286 nan 8.250 nan 0.000 0.470 8 V N 2.076 121.992 119.914 0.002 0.000 2.439 8 V HA 0.228 4.346 4.120 -0.004 0.000 0.282 8 V C -0.505 175.574 176.094 -0.025 0.000 1.039 8 V CA -0.938 61.357 62.300 -0.009 0.000 0.913 8 V CB 1.406 33.227 31.823 -0.003 0.000 0.983 8 V HN 0.163 nan 8.190 nan 0.000 0.460 9 L N 6.580 127.765 121.223 -0.064 0.000 2.262 9 L HA 0.496 4.834 4.340 -0.004 0.000 0.288 9 L C -0.067 176.758 176.870 -0.076 0.000 1.035 9 L CA -0.035 54.740 54.840 -0.108 0.000 0.820 9 L CB 0.684 42.584 42.059 -0.266 0.000 1.204 9 L HN 0.546 nan 8.230 nan 0.000 0.424 10 K N 6.734 127.127 120.400 -0.011 0.000 2.211 10 K HA 0.547 4.865 4.320 -0.004 0.000 0.275 10 K C -0.996 175.636 176.600 0.054 0.000 1.024 10 K CA -0.576 55.719 56.287 0.013 0.000 0.887 10 K CB 1.541 34.057 32.500 0.026 0.000 1.084 10 K HN 0.458 nan 8.250 nan 0.000 0.463 11 I N 2.825 123.415 120.570 0.034 0.000 2.406 11 I HA 0.179 4.347 4.170 -0.004 0.000 0.290 11 I C -0.181 175.963 176.117 0.046 0.000 0.999 11 I CA -0.517 60.826 61.300 0.071 0.000 1.124 11 I CB 1.546 39.566 38.000 0.034 0.000 1.289 11 I HN 0.672 nan 8.210 nan 0.000 0.441 12 Q N 6.577 126.406 119.800 0.049 0.000 2.314 12 Q HA 0.494 4.832 4.340 -0.004 0.000 0.259 12 Q C -1.401 174.610 176.000 0.019 0.000 0.951 12 Q CA -0.645 55.168 55.803 0.016 0.000 0.909 12 Q CB 1.389 30.122 28.738 -0.008 0.000 1.236 12 Q HN 0.586 nan 8.270 nan 0.000 0.444 13 L N 5.347 126.576 121.223 0.010 0.000 2.283 13 L HA 0.323 4.660 4.340 -0.004 0.000 0.287 13 L C 1.075 177.944 176.870 -0.002 0.000 1.073 13 L CA -0.179 54.666 54.840 0.007 0.000 0.822 13 L CB 0.614 42.672 42.059 -0.000 0.000 1.186 13 L HN 0.663 nan 8.230 nan 0.000 0.436 14 R N 1.194 121.693 120.500 -0.002 0.000 2.275 14 R HA 0.057 4.395 4.340 -0.004 0.000 0.199 14 R C 0.434 176.728 176.300 -0.009 0.000 0.989 14 R CA 0.355 56.449 56.100 -0.011 0.000 1.016 14 R CB 0.223 30.514 30.300 -0.015 0.000 0.918 14 R HN 0.776 nan 8.270 nan 0.000 0.473 15 S N -2.528 113.169 115.700 -0.005 0.000 2.636 15 S HA 0.463 4.931 4.470 -0.004 0.000 0.268 15 S C 0.334 174.929 174.600 -0.009 0.000 1.159 15 S CA -0.447 57.749 58.200 -0.007 0.000 0.815 15 S CB 1.250 64.447 63.200 -0.005 0.000 1.130 15 S HN -0.054 nan 8.310 nan 0.000 0.471 16 A N 1.102 123.916 122.820 -0.010 0.000 2.070 16 A HA 0.119 4.436 4.320 -0.004 0.000 0.220 16 A C 1.980 179.554 177.584 -0.016 0.000 1.159 16 A CA 1.892 53.921 52.037 -0.014 0.000 0.656 16 A CB -1.261 17.731 19.000 -0.013 0.000 0.800 16 A HN 0.897 nan 8.150 nan 0.000 0.453 17 S N -0.345 115.349 115.700 -0.010 0.000 2.489 17 S HA 0.316 4.784 4.470 -0.004 0.000 0.228 17 S C 1.121 175.718 174.600 -0.004 0.000 0.995 17 S CA 0.369 58.566 58.200 -0.006 0.000 0.934 17 S CB -0.328 62.873 63.200 0.001 0.000 0.771 17 S HN 0.751 nan 8.310 nan 0.000 0.522 18 A N 1.623 124.442 122.820 -0.002 0.000 2.351 18 A HA 0.532 4.850 4.320 -0.004 0.000 0.257 18 A C 0.208 177.773 177.584 -0.031 0.000 1.087 18 A CA -0.046 51.996 52.037 0.008 0.000 0.798 18 A CB 0.277 19.288 19.000 0.018 0.000 1.033 18 A HN 0.222 nan 8.150 nan 0.000 0.488 19 T N 1.284 115.814 114.554 -0.040 0.000 2.848 19 T HA 0.422 4.770 4.350 -0.004 0.000 0.285 19 T C -0.229 174.426 174.700 -0.074 0.000 0.995 19 T CA -0.478 61.517 62.100 -0.176 0.000 0.970 19 T CB 1.328 69.874 68.868 -0.537 0.000 0.976 19 T HN 0.474 nan 8.240 nan 0.000 0.441 20 V N 5.636 125.506 119.914 -0.073 0.000 2.557 20 V HA 0.103 4.220 4.120 -0.004 0.000 0.301 20 V C -1.862 174.287 176.094 0.092 0.000 1.026 20 V CA -1.087 61.217 62.300 0.005 0.000 1.137 20 V CB -0.211 31.606 31.823 -0.010 0.000 0.917 20 V HN 0.723 nan 8.190 nan 0.000 0.484 21 P HA 0.180 nan 4.420 nan 0.000 0.267 21 P C -0.273 177.218 177.300 0.319 0.000 1.200 21 P CA 0.165 63.442 63.100 0.294 0.000 0.772 21 P CB 0.338 32.116 31.700 0.129 0.000 0.855 22 T N -0.853 113.945 114.554 0.407 0.000 2.893 22 T HA 0.438 4.786 4.350 -0.004 0.000 0.293 22 T C -0.430 174.382 174.700 0.187 0.000 1.027 22 T CA -1.244 61.048 62.100 0.320 0.000 0.988 22 T CB 1.274 70.311 68.868 0.281 0.000 1.043 22 T HN 0.093 nan 8.240 nan 0.000 0.461 23 K N 0.839 121.280 120.400 0.069 0.000 2.401 23 K HA 0.365 4.682 4.320 -0.004 0.000 0.278 23 K C 1.281 177.857 176.600 -0.039 0.000 1.018 23 K CA 0.060 56.277 56.287 -0.116 0.000 0.981 23 K CB 0.531 32.920 32.500 -0.185 0.000 0.933 23 K HN 0.885 nan 8.250 nan 0.000 0.477 24 G N 0.814 109.575 108.800 -0.064 0.000 2.986 24 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.213 24 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.213 24 G C 0.004 174.882 174.900 -0.037 0.000 1.156 24 G CA 0.125 45.205 45.100 -0.033 0.000 0.763 24 G HN 0.600 nan 8.290 nan 0.000 0.547 25 S N -2.366 113.300 115.700 -0.057 0.000 2.625 25 S HA 0.649 5.117 4.470 -0.004 0.000 0.271 25 S C 1.011 175.577 174.600 -0.056 0.000 1.161 25 S CA 0.259 58.431 58.200 -0.046 0.000 0.820 25 S CB 1.243 64.416 63.200 -0.044 0.000 1.137 25 S HN 0.519 nan 8.310 nan 0.000 0.470 26 A N 0.950 123.745 122.820 -0.042 0.000 1.940 26 A HA 0.117 4.435 4.320 -0.004 0.000 0.219 26 A C 1.455 179.006 177.584 -0.055 0.000 1.176 26 A CA 2.006 54.019 52.037 -0.040 0.000 0.631 26 A CB -1.161 17.823 19.000 -0.027 0.000 0.814 26 A HN 1.038 nan 8.150 nan 0.000 0.446 27 T N -0.092 114.427 114.554 -0.059 0.000 3.308 27 T HA 0.574 4.922 4.350 -0.004 0.000 0.270 27 T C 0.231 174.879 174.700 -0.086 0.000 0.992 27 T CA 0.178 62.238 62.100 -0.066 0.000 0.931 27 T CB 0.109 68.948 68.868 -0.047 0.000 1.142 27 T HN 0.563 nan 8.240 nan 0.000 0.525 28 A N 1.006 123.758 122.820 -0.114 0.000 2.477 28 A HA 0.675 4.993 4.320 -0.004 0.000 0.246 28 A C 1.741 179.223 177.584 -0.170 0.000 1.078 28 A CA 0.064 52.020 52.037 -0.135 0.000 0.770 28 A CB 0.064 18.969 19.000 -0.159 0.000 1.011 28 A HN 0.533 nan 8.150 nan 0.000 0.494 29 A N 2.587 125.326 122.820 -0.134 0.000 1.972 29 A HA 0.346 4.664 4.320 -0.004 0.000 0.219 29 A C 1.275 178.752 177.584 -0.178 0.000 1.169 29 A CA 1.688 53.648 52.037 -0.129 0.000 0.635 29 A CB -0.496 18.455 19.000 -0.082 0.000 0.810 29 A HN 1.585 nan 8.150 nan 0.000 0.446 30 G N -2.818 105.857 108.800 -0.208 0.000 2.569 30 G HA2 0.537 4.495 3.960 -0.004 0.000 0.300 30 G HA3 0.537 4.495 3.960 -0.004 0.000 0.300 30 G C -1.339 173.373 174.900 -0.313 0.000 1.269 30 G CA -0.657 44.328 45.100 -0.192 0.000 0.959 30 G HN 0.096 nan 8.290 nan 0.000 0.478 31 Y N 0.830 121.086 120.300 -0.073 0.000 2.335 31 Y HA 0.244 4.792 4.550 -0.004 0.000 0.339 31 Y C 0.454 176.321 175.900 -0.056 0.000 0.987 31 Y CA -0.773 57.294 58.100 -0.054 0.000 1.140 31 Y CB 1.247 39.664 38.460 -0.071 0.000 1.173 31 Y HN 0.321 nan 8.280 nan 0.000 0.486 32 D N 4.206 124.639 120.400 0.055 0.000 2.455 32 D HA 0.115 4.753 4.640 -0.004 0.000 0.241 32 D C -0.110 176.132 176.300 -0.097 0.000 1.138 32 D CA 0.665 54.612 54.000 -0.089 0.000 0.877 32 D CB 1.235 41.893 40.800 -0.237 0.000 1.187 32 D HN 0.441 nan 8.370 nan 0.000 0.451 33 I N 2.462 122.968 120.570 -0.106 0.000 2.359 33 I HA 0.167 4.335 4.170 -0.004 0.000 0.294 33 I C -0.369 175.693 176.117 -0.092 0.000 0.987 33 I CA -0.765 60.545 61.300 0.016 0.000 1.225 33 I CB 0.729 38.781 38.000 0.087 0.000 1.366 33 I HN 0.181 nan 8.210 nan 0.000 0.466 34 Y N 4.076 124.419 120.300 0.071 0.000 2.330 34 Y HA 0.545 5.093 4.550 -0.003 0.000 0.336 34 Y C 0.712 176.640 175.900 0.047 0.000 1.036 34 Y CA -0.901 57.232 58.100 0.055 0.000 1.125 34 Y CB 1.493 39.980 38.460 0.045 0.000 1.194 34 Y HN 0.615 nan 8.280 nan 0.000 0.469 35 A N 1.522 124.439 122.820 0.161 0.000 2.546 35 A HA 0.192 4.510 4.320 -0.004 0.000 0.243 35 A C 1.053 178.697 177.584 0.101 0.000 1.063 35 A CA 0.420 52.516 52.037 0.099 0.000 0.757 35 A CB -0.030 18.998 19.000 0.047 0.000 0.991 35 A HN 0.935 nan 8.150 nan 0.000 0.503 36 S N 1.182 116.923 115.700 0.069 0.000 2.503 36 S HA 0.138 4.606 4.470 -0.004 0.000 0.215 36 S C 0.459 175.073 174.600 0.024 0.000 1.003 36 S CA 0.185 58.413 58.200 0.047 0.000 0.910 36 S CB 0.009 63.233 63.200 0.041 0.000 0.790 36 S HN 0.839 nan 8.310 nan 0.000 0.514 37 Q N 0.791 120.600 119.800 0.016 0.000 2.416 37 Q HA 0.459 4.797 4.340 -0.004 0.000 0.281 37 Q C -2.021 173.971 176.000 -0.013 0.000 1.067 37 Q CA -0.897 54.906 55.803 0.000 0.000 0.809 37 Q CB 0.648 29.384 28.738 -0.003 0.000 1.418 37 Q HN -0.030 nan 8.270 nan 0.000 0.411 38 D N 1.425 121.811 120.400 -0.023 0.000 2.472 38 D HA 0.381 5.018 4.640 -0.004 0.000 0.237 38 D C -0.183 176.087 176.300 -0.049 0.000 1.141 38 D CA 0.653 54.627 54.000 -0.043 0.000 0.875 38 D CB 0.645 41.421 40.800 -0.040 0.000 1.192 38 D HN 0.494 nan 8.370 nan 0.000 0.450 39 I N -0.271 120.254 120.570 -0.075 0.000 2.897 39 I HA 0.158 4.326 4.170 -0.004 0.000 0.299 39 I C -1.393 174.662 176.117 -0.103 0.000 1.527 39 I CA -0.386 60.873 61.300 -0.069 0.000 0.979 39 I CB 2.107 40.076 38.000 -0.052 0.000 1.360 39 I HN 0.155 nan 8.210 nan 0.000 0.495 40 T N 6.378 120.888 114.554 -0.073 0.000 2.807 40 T HA 0.546 4.894 4.350 -0.004 0.000 0.279 40 T C -0.452 174.232 174.700 -0.025 0.000 0.993 40 T CA -0.386 61.671 62.100 -0.073 0.000 0.970 40 T CB 1.289 70.129 68.868 -0.047 0.000 0.950 40 T HN 0.215 nan 8.240 nan 0.000 0.441 41 I N 5.895 126.474 120.570 0.015 0.000 2.301 41 I HA 0.295 4.463 4.170 -0.004 0.000 0.292 41 I C -2.105 174.058 176.117 0.076 0.000 1.046 41 I CA -3.561 57.778 61.300 0.065 0.000 1.282 41 I CB 0.373 38.458 38.000 0.143 0.000 1.409 41 I HN 0.285 nan 8.210 nan 0.000 0.484 42 P HA 0.127 nan 4.420 nan 0.000 0.275 42 P C -0.213 177.122 177.300 0.057 0.000 1.228 42 P CA -0.407 62.721 63.100 0.048 0.000 0.786 42 P CB 0.783 32.504 31.700 0.034 0.000 0.927 43 A N 4.991 127.846 122.820 0.059 0.000 2.598 43 A HA 0.042 4.360 4.320 -0.004 0.000 0.239 43 A C 1.199 178.816 177.584 0.056 0.000 1.032 43 A CA 0.392 52.463 52.037 0.056 0.000 0.760 43 A CB -0.953 18.078 19.000 0.050 0.000 0.946 43 A HN 0.686 nan 8.150 nan 0.000 0.512 44 M N -0.200 119.439 119.600 0.064 0.000 2.393 44 M HA -0.194 4.283 4.480 -0.004 0.000 0.201 44 M C 0.521 176.874 176.300 0.088 0.000 0.403 44 M CA 1.432 56.783 55.300 0.084 0.000 0.471 44 M CB -2.622 30.023 32.600 0.075 0.000 1.669 44 M HN 1.317 nan 8.290 nan 0.000 0.864 45 G N -0.262 108.586 108.800 0.079 0.000 3.058 45 G HA2 0.833 4.791 3.960 -0.004 0.000 0.282 45 G HA3 0.833 4.791 3.960 -0.004 0.000 0.282 45 G C -0.694 174.259 174.900 0.088 0.000 1.248 45 G CA 0.147 45.299 45.100 0.086 0.000 0.822 45 G HN 0.525 nan 8.290 nan 0.000 0.579 46 Q N -2.094 117.726 119.800 0.034 0.000 2.648 46 Q HA 0.716 5.054 4.340 -0.004 0.000 0.300 46 Q C -0.683 175.267 176.000 -0.084 0.000 0.954 46 Q CA -0.863 54.895 55.803 -0.075 0.000 0.757 46 Q CB 1.792 30.411 28.738 -0.199 0.000 1.482 46 Q HN 1.497 nan 8.270 nan 0.000 0.437 47 G N 0.042 108.759 108.800 -0.139 0.000 2.550 47 G HA2 0.553 4.511 3.960 -0.004 0.000 0.293 47 G HA3 0.553 4.511 3.960 -0.004 0.000 0.293 47 G C -1.772 173.060 174.900 -0.113 0.000 1.402 47 G CA -0.974 44.070 45.100 -0.094 0.000 0.784 47 G HN 0.450 nan 8.290 nan 0.000 0.482 48 M N 0.883 120.440 119.600 -0.072 0.000 2.321 48 M HA 0.484 4.962 4.480 -0.004 0.000 0.315 48 M C -0.834 175.448 176.300 -0.030 0.000 1.052 48 M CA -0.809 54.455 55.300 -0.059 0.000 0.936 48 M CB 2.273 34.843 32.600 -0.049 0.000 1.639 48 M HN 0.243 nan 8.290 nan 0.000 0.433 49 V N 2.418 122.323 119.914 -0.016 0.000 2.394 49 V HA 0.361 4.479 4.120 -0.004 0.000 0.282 49 V C 0.163 176.266 176.094 0.016 0.000 1.031 49 V CA -0.657 61.644 62.300 0.003 0.000 0.881 49 V CB 1.526 33.361 31.823 0.019 0.000 0.982 49 V HN 0.869 nan 8.190 nan 0.000 0.451 50 S N 2.859 118.569 115.700 0.016 0.000 2.580 50 S HA 0.319 4.786 4.470 -0.004 0.000 0.274 50 S C 1.150 175.778 174.600 0.045 0.000 1.329 50 S CA 0.122 58.337 58.200 0.026 0.000 1.036 50 S CB 1.330 64.540 63.200 0.016 0.000 0.919 50 S HN 1.031 nan 8.310 nan 0.000 0.515 51 T N -2.198 112.390 114.554 0.057 0.000 2.964 51 T HA 0.188 4.536 4.350 -0.004 0.000 0.250 51 T C -0.067 174.674 174.700 0.069 0.000 0.982 51 T CA -0.007 62.143 62.100 0.084 0.000 0.959 51 T CB -0.144 68.792 68.868 0.114 0.000 1.141 51 T HN 0.475 nan 8.240 nan 0.000 0.494 52 D N 1.734 122.161 120.400 0.045 0.000 2.837 52 D HA -0.125 4.513 4.640 -0.004 0.000 0.230 52 D C 0.009 176.328 176.300 0.032 0.000 1.152 52 D CA 1.130 55.146 54.000 0.027 0.000 0.736 52 D CB -1.639 39.172 40.800 0.019 0.000 1.084 52 D HN 0.885 nan 8.370 nan 0.000 0.429 53 I N -3.900 116.699 120.570 0.050 0.000 2.740 53 I HA 0.678 4.845 4.170 -0.004 0.000 0.303 53 I C -0.190 175.931 176.117 0.006 0.000 1.044 53 I CA -0.692 60.643 61.300 0.059 0.000 1.064 53 I CB 2.502 40.586 38.000 0.139 0.000 1.249 53 I HN -0.211 nan 8.210 nan 0.000 0.433 54 S N 3.580 119.271 115.700 -0.016 0.000 2.600 54 S HA 0.851 5.319 4.470 -0.004 0.000 0.300 54 S C -0.899 173.702 174.600 0.002 0.000 1.087 54 S CA -0.574 57.551 58.200 -0.125 0.000 0.965 54 S CB 1.731 64.835 63.200 -0.160 0.000 1.089 54 S HN 0.668 nan 8.310 nan 0.000 0.496 55 F N -1.380 118.582 119.950 0.020 0.000 2.631 55 F HA 0.712 5.236 4.527 -0.004 0.000 0.308 55 F C -0.765 175.047 175.800 0.021 0.000 1.097 55 F CA -0.881 57.122 58.000 0.005 0.000 0.952 55 F CB 1.242 40.236 39.000 -0.009 0.000 1.307 55 F HN 0.310 nan 8.300 nan 0.000 0.450 56 T N 3.349 118.072 114.554 0.281 0.000 2.788 56 T HA 0.485 4.833 4.350 -0.004 0.000 0.296 56 T C 0.072 174.892 174.700 0.199 0.000 1.009 56 T CA -0.673 61.552 62.100 0.209 0.000 0.949 56 T CB 0.862 69.791 68.868 0.100 0.000 0.946 56 T HN 0.787 nan 8.240 nan 0.000 0.453 57 V N 2.830 122.889 119.914 0.242 0.000 3.237 57 V HA 0.413 4.531 4.120 -0.004 0.000 0.305 57 V C -2.457 173.677 176.094 0.066 0.000 1.096 57 V CA -1.923 60.440 62.300 0.105 0.000 1.130 57 V CB -0.390 31.504 31.823 0.118 0.000 1.048 57 V HN 0.482 nan 8.190 nan 0.000 0.484 58 P HA 0.221 nan 4.420 nan 0.000 0.272 58 P C -0.294 177.033 177.300 0.046 0.000 1.230 58 P CA -0.299 62.819 63.100 0.030 0.000 0.788 58 P CB 0.339 32.048 31.700 0.016 0.000 0.949 59 V N 1.834 121.772 119.914 0.041 0.000 2.694 59 V HA 0.210 4.328 4.120 -0.004 0.000 0.306 59 V C 1.659 177.780 176.094 0.046 0.000 1.054 59 V CA 2.063 64.390 62.300 0.045 0.000 1.161 59 V CB -0.566 31.278 31.823 0.035 0.000 0.916 59 V HN 1.047 nan 8.190 nan 0.000 0.490 60 G N 3.219 112.053 108.800 0.057 0.000 2.157 60 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.239 60 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.239 60 G C 0.191 175.135 174.900 0.074 0.000 0.982 60 G CA 0.426 45.561 45.100 0.058 0.000 0.650 60 G HN 1.379 nan 8.290 nan 0.000 0.527 61 T N -2.090 112.517 114.554 0.088 0.000 2.838 61 T HA 0.804 5.152 4.350 -0.004 0.000 0.292 61 T C -0.491 174.322 174.700 0.189 0.000 1.113 61 T CA -0.220 61.936 62.100 0.093 0.000 1.008 61 T CB 2.631 71.508 68.868 0.015 0.000 1.259 61 T HN 1.577 nan 8.240 nan 0.000 0.520 62 Y N -1.223 119.115 120.300 0.062 0.000 2.634 62 Y HA 0.849 5.396 4.550 -0.004 0.000 0.340 62 Y C -0.139 175.822 175.900 0.102 0.000 1.058 62 Y CA -1.631 56.522 58.100 0.088 0.000 1.081 62 Y CB 0.893 39.397 38.460 0.073 0.000 1.295 62 Y HN 0.979 nan 8.280 nan 0.000 0.487 63 G N 1.921 110.811 108.800 0.150 0.000 2.329 63 G HA2 0.462 4.420 3.960 -0.004 0.000 0.309 63 G HA3 0.462 4.420 3.960 -0.004 0.000 0.309 63 G C -1.201 173.734 174.900 0.058 0.000 1.110 63 G CA -1.037 44.090 45.100 0.045 0.000 0.923 63 G HN 0.790 nan 8.290 nan 0.000 0.430 64 R N 3.259 123.652 120.500 -0.179 0.000 2.229 64 R HA 0.363 4.701 4.340 -0.004 0.000 0.328 64 R C -0.162 176.179 176.300 0.068 0.000 1.009 64 R CA -0.706 55.410 56.100 0.026 0.000 0.864 64 R CB 0.607 30.875 30.300 -0.052 0.000 1.085 64 R HN 0.451 nan 8.270 nan 0.000 0.453 65 I N 4.699 125.348 120.570 0.131 0.000 2.347 65 I HA 0.203 4.371 4.170 -0.004 0.000 0.294 65 I C 0.275 176.443 176.117 0.084 0.000 1.090 65 I CA -0.018 61.347 61.300 0.109 0.000 1.314 65 I CB 1.109 39.182 38.000 0.122 0.000 1.423 65 I HN 0.626 nan 8.210 nan 0.000 0.503 66 A N 9.019 131.873 122.820 0.056 0.000 2.330 66 A HA 0.866 5.184 4.320 -0.004 0.000 0.329 66 A C -2.608 174.996 177.584 0.033 0.000 1.135 66 A CA -1.801 50.263 52.037 0.045 0.000 0.817 66 A CB 0.818 19.832 19.000 0.024 0.000 1.269 66 A HN 0.352 nan 8.150 nan 0.000 0.469 67 P HA 0.249 nan 4.420 nan 0.000 0.275 67 P C -0.728 176.570 177.300 -0.003 0.000 1.227 67 P CA -0.179 62.932 63.100 0.017 0.000 0.781 67 P CB 0.450 32.164 31.700 0.023 0.000 0.906 68 R N 1.478 121.969 120.500 -0.015 0.000 2.491 68 R HA 0.168 4.506 4.340 -0.004 0.000 0.283 68 R C 1.341 177.622 176.300 -0.032 0.000 1.072 68 R CA -0.106 55.978 56.100 -0.028 0.000 1.048 68 R CB 0.062 30.343 30.300 -0.032 0.000 0.983 68 R HN 0.485 nan 8.270 nan 0.000 0.450 69 S N 1.986 117.669 115.700 -0.029 0.000 2.368 69 S HA -0.126 4.342 4.470 -0.004 0.000 0.224 69 S C 1.971 176.551 174.600 -0.033 0.000 1.029 69 S CA 1.418 59.602 58.200 -0.027 0.000 0.988 69 S CB -0.149 63.037 63.200 -0.023 0.000 0.838 69 S HN 0.917 nan 8.310 nan 0.000 0.462 70 G N 1.941 110.720 108.800 -0.034 0.000 2.421 70 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.216 70 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.216 70 G C 1.316 176.178 174.900 -0.063 0.000 1.171 70 G CA 0.621 45.700 45.100 -0.035 0.000 0.775 70 G HN 0.442 nan 8.290 nan 0.000 0.543 71 L N 0.638 121.807 121.223 -0.090 0.000 2.141 71 L HA -0.004 4.334 4.340 -0.004 0.000 0.209 71 L C 3.393 180.150 176.870 -0.188 0.000 1.094 71 L CA 0.787 55.510 54.840 -0.194 0.000 0.763 71 L CB -0.478 41.432 42.059 -0.248 0.000 0.908 71 L HN 0.303 nan 8.230 nan 0.000 0.437 72 A N 0.515 123.272 122.820 -0.105 0.000 1.883 72 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 72 A C 2.337 179.890 177.584 -0.053 0.000 1.186 72 A CA 2.344 54.343 52.037 -0.062 0.000 0.624 72 A CB -0.897 18.089 19.000 -0.024 0.000 0.822 72 A HN 0.318 nan 8.150 nan 0.000 0.444 73 V N -2.831 117.054 119.914 -0.047 0.000 2.535 73 V HA -0.018 4.100 4.120 -0.004 0.000 0.246 73 V C 1.866 177.937 176.094 -0.039 0.000 1.045 73 V CA 2.025 64.305 62.300 -0.033 0.000 1.058 73 V CB -0.630 31.179 31.823 -0.023 0.000 0.689 73 V HN 0.474 nan 8.190 nan 0.000 0.461 74 K N 0.708 121.075 120.400 -0.055 0.000 2.262 74 K HA 0.163 4.481 4.320 -0.004 0.000 0.200 74 K C 1.278 177.837 176.600 -0.069 0.000 1.049 74 K CA 1.155 57.415 56.287 -0.046 0.000 0.979 74 K CB -0.042 32.438 32.500 -0.034 0.000 0.773 74 K HN 0.521 nan 8.250 nan 0.000 0.474 75 N N -0.550 118.064 118.700 -0.143 0.000 2.159 75 N HA 0.040 4.778 4.740 -0.004 0.000 0.217 75 N C 0.419 175.823 175.510 -0.175 0.000 1.223 75 N CA 0.621 53.545 53.050 -0.209 0.000 0.896 75 N CB 1.847 40.029 38.487 -0.509 0.000 1.064 75 N HN 0.245 nan 8.380 nan 0.000 0.518 76 G N 1.719 110.455 108.800 -0.108 0.000 2.160 76 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.251 76 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.251 76 G C -0.057 174.815 174.900 -0.048 0.000 1.008 76 G CA -0.111 44.971 45.100 -0.030 0.000 0.724 76 G HN 0.207 nan 8.290 nan 0.000 0.514 77 I N 0.199 120.682 120.570 -0.145 0.000 2.395 77 I HA 0.522 4.690 4.170 -0.004 0.000 0.289 77 I C 0.397 176.502 176.117 -0.020 0.000 1.023 77 I CA -0.478 60.734 61.300 -0.147 0.000 1.350 77 I CB 1.400 39.211 38.000 -0.314 0.000 1.409 77 I HN 0.329 nan 8.210 nan 0.000 0.507 78 Q N 4.455 124.284 119.800 0.049 0.000 2.356 78 Q HA 0.420 4.758 4.340 -0.004 0.000 0.270 78 Q C -0.602 175.497 176.000 0.165 0.000 1.058 78 Q CA -0.637 55.254 55.803 0.147 0.000 0.802 78 Q CB 1.744 30.663 28.738 0.301 0.000 1.303 78 Q HN 0.781 nan 8.270 nan 0.000 0.444 79 T N 0.507 115.141 114.554 0.134 0.000 2.919 79 T HA 0.667 5.015 4.350 -0.004 0.000 0.302 79 T C 0.558 175.389 174.700 0.218 0.000 1.031 79 T CA -0.173 61.996 62.100 0.115 0.000 1.127 79 T CB 1.027 69.945 68.868 0.083 0.000 0.952 79 T HN 0.641 nan 8.240 nan 0.000 0.540 80 G N 0.303 109.188 108.800 0.142 0.000 2.552 80 G HA2 0.663 4.621 3.960 -0.004 0.000 0.318 80 G HA3 0.663 4.621 3.960 -0.004 0.000 0.318 80 G C 0.602 175.573 174.900 0.119 0.000 1.240 80 G CA -0.425 44.828 45.100 0.255 0.000 1.002 80 G HN 1.469 nan 8.290 nan 0.000 0.493 81 A N -0.967 121.935 122.820 0.136 0.000 5.251 81 A HA 0.189 4.507 4.320 -0.004 0.000 0.334 81 A C 2.383 180.014 177.584 0.078 0.000 1.764 81 A CA 3.749 55.828 52.037 0.071 0.000 0.708 81 A CB -1.386 17.623 19.000 0.014 0.000 1.420 81 A HN 2.908 nan 8.150 nan 0.000 0.394 82 G N -4.378 104.460 108.800 0.064 0.000 2.218 82 G HA2 0.114 4.072 3.960 -0.004 0.000 0.216 82 G HA3 0.114 4.072 3.960 -0.004 0.000 0.216 82 G C 0.375 175.376 174.900 0.168 0.000 0.994 82 G CA 0.636 45.802 45.100 0.110 0.000 0.637 82 G HN 1.956 nan 8.290 nan 0.000 0.505 83 V N 2.317 122.301 119.914 0.117 0.000 2.339 83 V HA 0.517 4.634 4.120 -0.004 0.000 0.261 83 V C 0.487 176.641 176.094 0.100 0.000 1.058 83 V CA -0.524 61.861 62.300 0.140 0.000 0.897 83 V CB 1.396 33.176 31.823 -0.071 0.000 1.052 83 V HN 0.271 nan 8.190 nan 0.000 0.480 84 V N 4.985 125.043 119.914 0.241 0.000 2.333 84 V HA 0.292 4.410 4.120 -0.004 0.000 0.274 84 V C 0.290 176.515 176.094 0.219 0.000 1.028 84 V CA -0.759 61.620 62.300 0.133 0.000 0.851 84 V CB 1.147 33.087 31.823 0.196 0.000 1.000 84 V HN 0.763 nan 8.190 nan 0.000 0.456 85 D N 3.680 124.143 120.400 0.104 0.000 2.372 85 D HA 0.075 4.713 4.640 -0.004 0.000 0.243 85 D C 1.113 177.527 176.300 0.190 0.000 1.121 85 D CA -0.218 53.865 54.000 0.138 0.000 0.898 85 D CB 1.535 42.381 40.800 0.077 0.000 1.202 85 D HN 0.431 nan 8.370 nan 0.000 0.428 86 R N 1.245 121.852 120.500 0.180 0.000 2.159 86 R HA -0.170 4.168 4.340 -0.004 0.000 0.237 86 R C 0.818 177.197 176.300 0.131 0.000 1.131 86 R CA 1.504 57.703 56.100 0.165 0.000 0.982 86 R CB 0.138 30.518 30.300 0.133 0.000 0.868 86 R HN 0.446 nan 8.270 nan 0.000 0.453 87 D N -1.420 119.050 120.400 0.116 0.000 2.328 87 D HA -0.129 4.509 4.640 -0.004 0.000 0.221 87 D C -0.247 176.115 176.300 0.103 0.000 1.072 87 D CA -0.241 53.812 54.000 0.088 0.000 0.850 87 D CB -0.490 40.349 40.800 0.065 0.000 0.922 87 D HN 0.183 nan 8.370 nan 0.000 0.516 88 Y N 2.031 122.323 120.300 -0.012 0.000 2.402 88 Y HA 0.300 4.848 4.550 -0.003 0.000 0.333 88 Y C 1.197 177.050 175.900 -0.079 0.000 1.076 88 Y CA 0.062 58.131 58.100 -0.052 0.000 1.299 88 Y CB 1.166 39.579 38.460 -0.078 0.000 1.197 88 Y HN -0.021 nan 8.280 nan 0.000 0.517 89 T N 1.449 115.638 114.554 -0.608 0.000 3.084 89 T HA 0.375 4.723 4.350 -0.004 0.000 0.270 89 T C 0.798 175.073 174.700 -0.709 0.000 1.008 89 T CA 0.081 61.872 62.100 -0.515 0.000 0.900 89 T CB -0.364 68.352 68.868 -0.253 0.000 1.084 89 T HN 0.744 nan 8.240 nan 0.000 0.538 90 G N 0.864 108.830 108.800 -1.390 0.000 2.653 90 G HA2 0.369 4.326 3.960 -0.004 0.000 0.265 90 G HA3 0.369 4.326 3.960 -0.004 0.000 0.265 90 G C -0.498 174.111 174.900 -0.486 0.000 1.237 90 G CA -0.716 43.872 45.100 -0.853 0.000 0.946 90 G HN 0.538 nan 8.290 nan 0.000 0.522 91 E N -0.883 119.243 120.200 -0.123 0.000 2.376 91 E HA 0.186 4.533 4.350 -0.004 0.000 0.266 91 E C -0.192 176.498 176.600 0.149 0.000 1.009 91 E CA -0.477 55.919 56.400 -0.006 0.000 0.902 91 E CB 0.671 30.378 29.700 0.012 0.000 0.972 91 E HN 0.062 nan 8.360 nan 0.000 0.439 92 V N 5.939 125.898 119.914 0.075 0.000 2.555 92 V HA 0.115 4.233 4.120 -0.004 0.000 0.286 92 V C 0.254 176.381 176.094 0.054 0.000 1.044 92 V CA 0.077 62.408 62.300 0.053 0.000 1.026 92 V CB 0.965 32.708 31.823 -0.133 0.000 0.981 92 V HN 0.585 nan 8.190 nan 0.000 0.480 93 K N 3.796 124.214 120.400 0.029 0.000 2.259 93 K HA 0.588 4.905 4.320 -0.004 0.000 0.252 93 K C -1.037 175.570 176.600 0.013 0.000 0.936 93 K CA -0.713 55.586 56.287 0.020 0.000 0.810 93 K CB 2.393 34.894 32.500 0.001 0.000 1.143 93 K HN 0.366 nan 8.250 nan 0.000 0.427 94 V N 2.956 122.881 119.914 0.019 0.000 2.350 94 V HA 0.198 4.316 4.120 -0.004 0.000 0.276 94 V C -0.020 176.056 176.094 -0.030 0.000 1.028 94 V CA -0.955 61.355 62.300 0.015 0.000 0.860 94 V CB 1.459 33.306 31.823 0.041 0.000 0.990 94 V HN 0.386 nan 8.190 nan 0.000 0.453 95 V N 7.256 127.132 119.914 -0.063 0.000 2.406 95 V HA 0.417 4.535 4.120 -0.004 0.000 0.272 95 V C -0.006 175.968 176.094 -0.199 0.000 1.043 95 V CA -0.267 61.937 62.300 -0.160 0.000 0.915 95 V CB 1.179 32.886 31.823 -0.192 0.000 0.988 95 V HN 0.605 nan 8.190 nan 0.000 0.466 96 L N 5.390 126.462 121.223 -0.252 0.000 2.362 96 L HA 0.598 4.936 4.340 -0.004 0.000 0.275 96 L C -0.894 175.760 176.870 -0.361 0.000 0.998 96 L CA -0.315 54.408 54.840 -0.195 0.000 0.820 96 L CB 1.957 43.999 42.059 -0.028 0.000 1.270 96 L HN 0.458 nan 8.230 nan 0.000 0.415 97 F N 1.732 121.616 119.950 -0.110 0.000 2.404 97 F HA 0.325 4.851 4.527 -0.001 0.000 0.339 97 F C 0.565 176.133 175.800 -0.387 0.000 1.105 97 F CA -0.466 57.376 58.000 -0.264 0.000 1.087 97 F CB 1.254 40.026 39.000 -0.380 0.000 1.143 97 F HN 0.407 nan 8.300 nan 0.000 0.491 98 N N 2.043 120.654 118.700 -0.148 0.000 2.511 98 N HA 0.184 4.922 4.740 -0.004 0.000 0.249 98 N C -0.394 175.023 175.510 -0.156 0.000 0.971 98 N CA -0.436 52.533 53.050 -0.134 0.000 0.938 98 N CB 0.282 38.771 38.487 0.003 0.000 1.131 98 N HN 0.589 nan 8.380 nan 0.000 0.505 99 H N -0.100 119.004 119.070 0.057 0.000 2.529 99 H HA 0.169 4.723 4.556 -0.003 0.000 0.277 99 H C 0.557 175.894 175.328 0.014 0.000 1.004 99 H CA -0.233 55.833 56.048 0.029 0.000 1.167 99 H CB 0.526 30.291 29.762 0.007 0.000 1.445 99 H HN 0.528 nan 8.280 nan 0.000 0.554 100 S N -0.296 115.456 115.700 0.087 0.000 2.722 100 S HA 0.117 4.584 4.470 -0.004 0.000 0.292 100 S C 0.863 175.495 174.600 0.054 0.000 1.135 100 S CA -0.874 57.360 58.200 0.056 0.000 1.003 100 S CB 1.853 65.069 63.200 0.026 0.000 1.067 100 S HN 0.335 nan 8.310 nan 0.000 0.546 101 Q N -0.231 119.596 119.800 0.044 0.000 2.365 101 Q HA 0.191 4.528 4.340 -0.004 0.000 0.203 101 Q C -0.182 175.844 176.000 0.044 0.000 0.929 101 Q CA 0.348 56.176 55.803 0.042 0.000 0.948 101 Q CB 0.114 28.871 28.738 0.033 0.000 1.043 101 Q HN 0.428 nan 8.270 nan 0.000 0.505 102 R N 1.350 121.881 120.500 0.051 0.000 2.343 102 R HA 0.170 4.508 4.340 -0.004 0.000 0.320 102 R C -1.035 175.320 176.300 0.091 0.000 0.956 102 R CA -0.698 55.441 56.100 0.064 0.000 0.836 102 R CB 1.099 31.439 30.300 0.065 0.000 1.151 102 R HN 0.053 nan 8.270 nan 0.000 0.450 103 D N 2.466 122.915 120.400 0.081 0.000 2.571 103 D HA -0.149 4.488 4.640 -0.004 0.000 0.231 103 D C -0.624 175.774 176.300 0.163 0.000 1.133 103 D CA 0.879 54.936 54.000 0.095 0.000 0.862 103 D CB 0.387 41.219 40.800 0.053 0.000 1.179 103 D HN 0.352 nan 8.370 nan 0.000 0.474 104 F N 1.498 121.447 119.950 -0.002 0.000 2.332 104 F HA 0.455 4.980 4.527 -0.004 0.000 0.368 104 F C -0.147 175.651 175.800 -0.004 0.000 1.110 104 F CA -0.980 57.018 58.000 -0.003 0.000 1.087 104 F CB 0.637 39.633 39.000 -0.007 0.000 1.235 104 F HN 0.313 nan 8.300 nan 0.000 0.470 105 A N 8.050 130.667 122.820 -0.338 0.000 2.362 105 A HA 0.578 4.896 4.320 -0.004 0.000 0.276 105 A C -0.570 176.647 177.584 -0.611 0.000 1.153 105 A CA -0.394 51.431 52.037 -0.353 0.000 0.813 105 A CB 0.095 18.998 19.000 -0.161 0.000 1.081 105 A HN 0.807 nan 8.150 nan 0.000 0.507 106 I N 3.017 123.301 120.570 -0.476 0.000 2.441 106 I HA 0.354 4.522 4.170 -0.004 0.000 0.295 106 I C -0.232 175.770 176.117 -0.192 0.000 0.994 106 I CA -0.797 60.262 61.300 -0.402 0.000 1.144 106 I CB 1.958 39.754 38.000 -0.341 0.000 1.314 106 I HN 0.505 nan 8.210 nan 0.000 0.445 107 K N 4.834 125.158 120.400 -0.126 0.000 2.207 107 K HA 0.338 4.656 4.320 -0.004 0.000 0.255 107 K C -0.587 176.001 176.600 -0.020 0.000 0.941 107 K CA -1.082 55.169 56.287 -0.061 0.000 0.825 107 K CB 2.044 34.519 32.500 -0.041 0.000 1.119 107 K HN 0.470 nan 8.250 nan 0.000 0.430 108 K N 0.302 120.698 120.400 -0.006 0.000 2.511 108 K HA -0.108 4.210 4.320 -0.004 0.000 0.277 108 K C 0.768 177.395 176.600 0.044 0.000 1.025 108 K CA 1.768 58.067 56.287 0.020 0.000 1.112 108 K CB -0.283 32.223 32.500 0.010 0.000 0.859 108 K HN 0.810 nan 8.250 nan 0.000 0.485 109 G N 2.843 111.699 108.800 0.094 0.000 2.194 109 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.236 109 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.236 109 G C -0.513 174.531 174.900 0.240 0.000 0.987 109 G CA 0.150 45.344 45.100 0.156 0.000 0.635 109 G HN 0.730 nan 8.290 nan 0.000 0.520 110 D N 0.842 121.324 120.400 0.136 0.000 2.345 110 D HA 0.456 5.094 4.640 -0.004 0.000 0.247 110 D C 0.987 177.313 176.300 0.042 0.000 1.108 110 D CA -0.078 53.975 54.000 0.088 0.000 0.894 110 D CB 0.524 41.338 40.800 0.024 0.000 1.203 110 D HN 0.353 nan 8.370 nan 0.000 0.430 111 R N 1.316 121.775 120.500 -0.067 0.000 2.298 111 R HA 0.271 4.609 4.340 -0.004 0.000 0.310 111 R C 0.293 176.561 176.300 -0.052 0.000 1.068 111 R CA -0.358 55.602 56.100 -0.234 0.000 0.957 111 R CB 1.196 31.301 30.300 -0.326 0.000 1.003 111 R HN 0.211 nan 8.270 nan 0.000 0.454 112 V N 1.350 121.242 119.914 -0.037 0.000 3.497 112 V HA 0.333 4.451 4.120 -0.004 0.000 0.272 112 V C -0.167 175.953 176.094 0.044 0.000 1.474 112 V CA 0.914 63.253 62.300 0.066 0.000 1.025 112 V CB 0.931 32.797 31.823 0.071 0.000 0.820 112 V HN 0.932 nan 8.190 nan 0.000 0.437 113 A N 0.232 123.052 122.820 0.000 0.000 2.483 113 A HA 0.733 5.051 4.320 -0.004 0.000 0.294 113 A C -1.737 175.841 177.584 -0.009 0.000 1.077 113 A CA -0.420 51.623 52.037 0.010 0.000 0.633 113 A CB 1.177 20.201 19.000 0.040 0.000 1.318 113 A HN 0.227 nan 8.150 nan 0.000 0.455 114 Q N -0.126 119.678 119.800 0.007 0.000 2.397 114 Q HA 0.752 5.090 4.340 -0.004 0.000 0.275 114 Q C -1.619 174.400 176.000 0.032 0.000 1.090 114 Q CA -0.858 54.950 55.803 0.007 0.000 0.809 114 Q CB 2.058 30.784 28.738 -0.020 0.000 1.362 114 Q HN 1.055 nan 8.270 nan 0.000 0.431 115 L N 3.078 124.332 121.223 0.052 0.000 2.264 115 L HA 0.558 4.896 4.340 -0.004 0.000 0.289 115 L C -1.475 175.414 176.870 0.033 0.000 1.044 115 L CA -0.345 54.509 54.840 0.023 0.000 0.807 115 L CB 0.954 42.967 42.059 -0.078 0.000 1.192 115 L HN 0.735 nan 8.230 nan 0.000 0.425 116 I N 6.119 126.670 120.570 -0.033 0.000 2.406 116 I HA 0.263 4.431 4.170 -0.004 0.000 0.290 116 I C -0.474 175.560 176.117 -0.139 0.000 0.999 116 I CA -0.632 60.631 61.300 -0.061 0.000 1.124 116 I CB 1.727 39.680 38.000 -0.078 0.000 1.289 116 I HN 0.478 nan 8.210 nan 0.000 0.441 117 L N 6.500 127.669 121.223 -0.091 0.000 2.387 117 L HA 0.218 4.556 4.340 -0.004 0.000 0.267 117 L C 0.201 176.976 176.870 -0.158 0.000 1.197 117 L CA -0.278 54.486 54.840 -0.126 0.000 1.070 117 L CB -0.536 41.501 42.059 -0.036 0.000 1.349 117 L HN 0.507 nan 8.230 nan 0.000 0.422 118 E N 3.247 123.254 120.200 -0.321 0.000 2.290 118 E HA 0.167 4.515 4.350 -0.004 0.000 0.277 118 E C -0.231 176.308 176.600 -0.101 0.000 1.035 118 E CA -0.156 56.090 56.400 -0.255 0.000 0.873 118 E CB 1.344 30.762 29.700 -0.471 0.000 1.029 118 E HN 0.347 nan 8.360 nan 0.000 0.419 119 K N 3.066 123.458 120.400 -0.013 0.000 2.249 119 K HA 0.400 4.718 4.320 -0.004 0.000 0.280 119 K C 0.418 177.070 176.600 0.088 0.000 1.033 119 K CA -0.127 56.183 56.287 0.037 0.000 0.946 119 K CB 0.607 33.121 32.500 0.024 0.000 1.005 119 K HN 0.472 nan 8.250 nan 0.000 0.469 120 I N -2.063 118.573 120.570 0.110 0.000 3.095 120 I HA 0.362 4.529 4.170 -0.004 0.000 0.310 120 I C -0.717 175.446 176.117 0.077 0.000 1.196 120 I CA -1.443 59.928 61.300 0.118 0.000 0.985 120 I CB 1.776 39.883 38.000 0.179 0.000 1.250 120 I HN 0.077 nan 8.210 nan 0.000 0.446 121 V N 3.439 123.388 119.914 0.058 0.000 2.372 121 V HA 0.109 4.227 4.120 -0.004 0.000 0.261 121 V C 0.270 176.388 176.094 0.040 0.000 1.055 121 V CA 0.076 62.401 62.300 0.041 0.000 0.930 121 V CB 0.338 32.178 31.823 0.029 0.000 1.031 121 V HN 0.933 nan 8.190 nan 0.000 0.479 122 D N 2.747 123.173 120.400 0.043 0.000 2.369 122 D HA -0.017 4.621 4.640 -0.004 0.000 0.211 122 D C 0.520 176.837 176.300 0.029 0.000 1.077 122 D CA 0.057 54.081 54.000 0.040 0.000 0.842 122 D CB 0.307 41.139 40.800 0.054 0.000 0.947 122 D HN 0.640 nan 8.370 nan 0.000 0.509 123 D N 0.157 120.572 120.400 0.025 0.000 2.804 123 D HA 0.335 4.972 4.640 -0.004 0.000 0.308 123 D C 0.142 176.451 176.300 0.015 0.000 1.371 123 D CA -0.793 53.219 54.000 0.020 0.000 0.823 123 D CB -0.172 40.639 40.800 0.020 0.000 1.126 123 D HN 0.177 nan 8.370 nan 0.000 0.467 124 A N 0.456 123.285 122.820 0.014 0.000 2.425 124 A HA 0.381 4.698 4.320 -0.004 0.000 0.242 124 A C 0.352 177.941 177.584 0.009 0.000 1.077 124 A CA -0.256 51.787 52.037 0.011 0.000 0.781 124 A CB 0.489 19.494 19.000 0.009 0.000 1.020 124 A HN 0.173 nan 8.150 nan 0.000 0.494 125 Q N 1.085 120.889 119.800 0.007 0.000 2.325 125 Q HA 0.395 4.733 4.340 -0.004 0.000 0.262 125 Q C -0.702 175.301 176.000 0.005 0.000 0.968 125 Q CA -0.059 55.748 55.803 0.006 0.000 0.877 125 Q CB 1.642 30.384 28.738 0.006 0.000 1.253 125 Q HN 0.662 nan 8.270 nan 0.000 0.448 126 I N 2.708 123.280 120.570 0.004 0.000 2.371 126 I HA 0.230 4.398 4.170 -0.004 0.000 0.290 126 I C -0.218 175.901 176.117 0.003 0.000 1.028 126 I CA -0.536 60.766 61.300 0.003 0.000 1.345 126 I CB 1.052 39.053 38.000 0.002 0.000 1.407 126 I HN 0.136 nan 8.210 nan 0.000 0.501 127 V N 7.590 127.506 119.914 0.003 0.000 2.531 127 V HA 0.304 4.422 4.120 -0.004 0.000 0.301 127 V C -0.058 176.038 176.094 0.003 0.000 1.034 127 V CA -0.688 61.614 62.300 0.003 0.000 0.865 127 V CB 2.262 34.087 31.823 0.003 0.000 0.995 127 V HN 0.357 nan 8.190 nan 0.000 0.424 128 V N 6.064 125.979 119.914 0.003 0.000 2.432 128 V HA 0.577 4.695 4.120 -0.004 0.000 0.275 128 V C 0.009 176.105 176.094 0.003 0.000 1.043 128 V CA -0.276 62.026 62.300 0.003 0.000 0.925 128 V CB 1.681 33.506 31.823 0.003 0.000 0.985 128 V HN 0.754 nan 8.190 nan 0.000 0.466 129 V N 1.188 121.103 119.914 0.003 0.000 3.001 129 V HA 0.636 4.754 4.120 -0.004 0.000 0.314 129 V C 0.418 176.514 176.094 0.003 0.000 1.099 129 V CA -0.641 61.661 62.300 0.003 0.000 0.989 129 V CB 2.094 33.919 31.823 0.002 0.000 1.040 129 V HN 0.574 nan 8.190 nan 0.000 0.434 130 D N 1.615 122.016 120.400 0.003 0.000 2.183 130 D HA 0.078 4.716 4.640 -0.004 0.000 0.203 130 D C 0.948 177.249 176.300 0.003 0.000 0.969 130 D CA 1.965 55.967 54.000 0.003 0.000 0.842 130 D CB 0.232 41.033 40.800 0.002 0.000 0.957 130 D HN 0.976 nan 8.370 nan 0.000 0.484 131 S N -1.068 114.634 115.700 0.003 0.000 2.537 131 S HA 0.532 4.999 4.470 -0.004 0.000 0.270 131 S C -0.713 173.889 174.600 0.002 0.000 1.142 131 S CA -1.064 57.137 58.200 0.003 0.000 0.870 131 S CB 1.467 64.669 63.200 0.003 0.000 1.112 131 S HN -0.014 nan 8.310 nan 0.000 0.466 132 L N 1.458 122.682 121.223 0.002 0.000 2.421 132 L HA 0.526 4.864 4.340 -0.004 0.000 0.263 132 L C 0.716 177.586 176.870 0.001 0.000 1.122 132 L CA -0.807 54.034 54.840 0.001 0.000 0.804 132 L CB 0.551 42.611 42.059 0.001 0.000 1.150 132 L HN 0.873 nan 8.230 nan 0.000 0.457 133 E N 1.775 121.975 120.200 -0.000 0.000 2.465 133 E HA -0.086 4.262 4.350 -0.004 0.000 0.260 133 E C -0.214 176.385 176.600 -0.001 0.000 0.980 133 E CA 0.162 56.562 56.400 -0.000 0.000 0.927 133 E CB 0.458 30.158 29.700 -0.001 0.000 0.934 133 E HN 0.402 nan 8.360 nan 0.000 0.459 134 E N 2.952 123.152 120.200 -0.001 0.000 2.415 134 E HA 0.066 4.414 4.350 -0.004 0.000 0.263 134 E C -0.863 175.736 176.600 -0.002 0.000 0.995 134 E CA 0.025 56.424 56.400 -0.001 0.000 0.915 134 E CB 0.429 30.128 29.700 -0.000 0.000 0.951 134 E HN 0.585 nan 8.360 nan 0.000 0.449 135 S N 2.548 118.246 115.700 -0.003 0.000 2.634 135 S HA 0.602 5.069 4.470 -0.004 0.000 0.296 135 S C 0.632 175.229 174.600 -0.004 0.000 1.104 135 S CA -0.283 57.915 58.200 -0.004 0.000 0.920 135 S CB 1.745 64.941 63.200 -0.007 0.000 1.111 135 S HN 0.528 nan 8.310 nan 0.000 0.493 136 A N 1.392 124.209 122.820 -0.005 0.000 1.930 136 A HA -0.030 4.287 4.320 -0.004 0.000 0.217 136 A C 2.195 179.775 177.584 -0.006 0.000 1.175 136 A CA 1.511 53.545 52.037 -0.005 0.000 0.627 136 A CB -0.884 18.113 19.000 -0.005 0.000 0.815 136 A HN 0.930 nan 8.150 nan 0.000 0.443 137 R N -0.561 119.933 120.500 -0.009 0.000 2.083 137 R HA 0.014 4.352 4.340 -0.004 0.000 0.237 137 R C 1.650 177.944 176.300 -0.009 0.000 1.137 137 R CA 1.471 57.564 56.100 -0.012 0.000 0.951 137 R CB -0.827 29.461 30.300 -0.020 0.000 0.851 137 R HN 0.640 nan 8.270 nan 0.000 0.434 138 G N -0.542 108.254 108.800 -0.007 0.000 2.652 138 G HA2 -0.440 3.518 3.960 -0.004 0.000 0.318 138 G HA3 -0.440 3.518 3.960 -0.004 0.000 0.318 138 G C 0.667 175.566 174.900 -0.002 0.000 1.295 138 G CA 0.926 46.024 45.100 -0.003 0.000 0.999 138 G HN 0.663 nan 8.290 nan 0.000 0.548 139 A N 0.996 123.820 122.820 0.006 0.000 2.276 139 A HA 0.549 4.867 4.320 -0.004 0.000 0.212 139 A C 1.586 179.181 177.584 0.020 0.000 1.230 139 A CA 1.476 53.522 52.037 0.015 0.000 0.844 139 A CB -0.738 18.276 19.000 0.023 0.000 0.860 139 A HN 2.118 nan 8.150 nan 0.000 0.486 140 G N 0.052 108.856 108.800 0.006 0.000 2.367 140 G HA2 0.471 4.429 3.960 -0.004 0.000 0.280 140 G HA3 0.471 4.429 3.960 -0.004 0.000 0.280 140 G C 0.185 175.075 174.900 -0.016 0.000 1.175 140 G CA 0.471 45.575 45.100 0.007 0.000 1.001 140 G HN 0.711 nan 8.290 nan 0.000 0.437 141 G N 0.463 109.270 108.800 0.011 0.000 2.690 141 G HA2 0.559 4.517 3.960 -0.004 0.000 0.291 141 G HA3 0.559 4.517 3.960 -0.004 0.000 0.291 141 G C -0.190 174.739 174.900 0.048 0.000 1.403 141 G CA -0.978 44.068 45.100 -0.091 0.000 0.864 141 G HN 0.724 nan 8.290 nan 0.000 0.480 142 F N -1.362 118.584 119.950 -0.007 0.000 3.067 142 F HA -0.203 4.323 4.527 -0.002 0.000 0.279 142 F C 1.582 177.378 175.800 -0.008 0.000 0.945 142 F CA 0.603 58.598 58.000 -0.008 0.000 0.948 142 F CB -1.333 37.662 39.000 -0.009 0.000 0.898 142 F HN 0.768 nan 8.300 nan 0.000 0.746 143 G N 0.000 108.852 108.800 0.086 0.000 5.446 143 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 143 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 143 G CA 0.000 45.135 45.100 0.058 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925