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 3ncr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SLE 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 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 K N 1.640 122.053 120.400 0.023 0.000 2.469 2 K HA 0.521 4.842 4.320 0.002 0.000 0.254 2 K C -1.409 175.205 176.600 0.024 0.000 0.939 2 K CA -0.805 55.495 56.287 0.022 0.000 0.812 2 K CB 2.847 35.357 32.500 0.017 0.000 1.301 2 K HN 0.627 nan 8.250 nan 0.000 0.433 3 K N 3.098 123.515 120.400 0.029 0.000 2.248 3 K HA 0.352 4.673 4.320 0.002 0.000 0.281 3 K C -0.627 175.996 176.600 0.038 0.000 1.054 3 K CA -0.360 55.947 56.287 0.035 0.000 0.903 3 K CB 0.418 32.943 32.500 0.041 0.000 1.077 3 K HN 0.527 nan 8.250 nan 0.000 0.474 4 I N 4.187 124.770 120.570 0.022 0.000 2.312 4 I HA 0.139 4.310 4.170 0.002 0.000 0.290 4 I C -0.112 176.019 176.117 0.023 0.000 1.008 4 I CA -0.393 60.913 61.300 0.011 0.000 1.226 4 I CB 1.357 39.335 38.000 -0.035 0.000 1.371 4 I HN 0.669 nan 8.210 nan 0.000 0.468 5 E N 6.587 126.817 120.200 0.050 0.000 2.114 5 E HA 0.641 4.993 4.350 0.002 0.000 0.266 5 E C -1.182 175.381 176.600 -0.061 0.000 0.896 5 E CA -0.652 55.782 56.400 0.057 0.000 0.750 5 E CB 1.322 31.137 29.700 0.191 0.000 1.121 5 E HN 0.716 nan 8.360 nan 0.000 0.413 6 A N 5.707 128.487 122.820 -0.067 0.000 2.318 6 A HA 0.544 4.865 4.320 0.002 0.000 0.324 6 A C -0.814 176.715 177.584 -0.093 0.000 1.170 6 A CA -0.776 51.182 52.037 -0.131 0.000 0.810 6 A CB 0.764 19.724 19.000 -0.066 0.000 1.198 6 A HN 0.589 nan 8.150 nan 0.000 0.484 7 I N 3.924 124.406 120.570 -0.148 0.000 2.330 7 I HA 0.470 4.641 4.170 0.002 0.000 0.289 7 I C 0.170 176.257 176.117 -0.049 0.000 1.001 7 I CA -0.419 60.838 61.300 -0.072 0.000 1.193 7 I CB 0.609 38.573 38.000 -0.060 0.000 1.345 7 I HN 0.532 nan 8.210 nan 0.000 0.461 8 V N 4.340 124.253 119.914 -0.002 0.000 3.141 8 V HA 0.650 4.771 4.120 0.002 0.000 0.312 8 V C 0.096 176.209 176.094 0.032 0.000 1.157 8 V CA -1.339 60.975 62.300 0.023 0.000 1.041 8 V CB 2.004 33.873 31.823 0.077 0.000 1.071 8 V HN 0.662 nan 8.190 nan 0.000 0.441 9 R N 1.151 121.668 120.500 0.029 0.000 2.537 9 R HA 0.463 4.805 4.340 0.002 0.000 0.280 9 R C 1.480 177.820 176.300 0.067 0.000 1.058 9 R CA 0.342 56.458 56.100 0.028 0.000 1.057 9 R CB 1.028 31.333 30.300 0.008 0.000 0.973 9 R HN 1.018 nan 8.270 nan 0.000 0.438 10 A N 3.473 126.324 122.820 0.052 0.000 1.940 10 A HA -0.205 4.116 4.320 0.002 0.000 0.219 10 A C 1.677 179.323 177.584 0.104 0.000 1.176 10 A CA 1.593 53.677 52.037 0.079 0.000 0.631 10 A CB -0.272 18.749 19.000 0.034 0.000 0.814 10 A HN 0.852 nan 8.150 nan 0.000 0.446 11 E N -0.227 120.010 120.200 0.061 0.000 2.347 11 E HA -0.112 4.239 4.350 0.002 0.000 0.196 11 E C 0.943 177.573 176.600 0.049 0.000 1.008 11 E CA 0.756 57.186 56.400 0.050 0.000 0.852 11 E CB -0.220 29.495 29.700 0.025 0.000 0.783 11 E HN 0.442 nan 8.360 nan 0.000 0.505 12 K N 0.230 120.665 120.400 0.058 0.000 2.352 12 K HA 0.098 4.420 4.320 0.002 0.000 0.194 12 K C 1.662 178.285 176.600 0.038 0.000 1.038 12 K CA -0.063 56.246 56.287 0.038 0.000 1.023 12 K CB -0.486 32.031 32.500 0.027 0.000 0.840 12 K HN 0.115 nan 8.250 nan 0.000 0.519 13 F N 3.633 123.583 119.950 0.000 0.000 2.087 13 F HA -0.179 4.349 4.527 0.002 0.000 0.299 13 F C -1.068 174.739 175.800 0.012 0.000 1.100 13 F CA 1.491 59.493 58.000 0.004 0.000 1.226 13 F CB -1.112 37.890 39.000 0.003 0.000 0.983 13 F HN 0.023 nan 8.300 nan 0.000 0.479 14 P HA -0.181 nan 4.420 nan 0.000 0.216 14 P C 1.186 178.335 177.300 -0.253 0.000 1.150 14 P CA 2.153 65.096 63.100 -0.263 0.000 0.837 14 P CB -0.122 31.547 31.700 -0.053 0.000 0.786 15 E N -0.787 119.314 120.200 -0.165 0.000 2.106 15 E HA -0.097 4.254 4.350 0.002 0.000 0.192 15 E C 1.949 178.460 176.600 -0.148 0.000 0.984 15 E CA 0.845 57.176 56.400 -0.114 0.000 0.806 15 E CB -0.559 29.110 29.700 -0.051 0.000 0.750 15 E HN 0.035 nan 8.360 nan 0.000 0.458 16 V N 1.644 121.428 119.914 -0.216 0.000 2.295 16 V HA -0.288 3.833 4.120 0.002 0.000 0.246 16 V C 2.364 178.302 176.094 -0.261 0.000 1.049 16 V CA 1.936 64.113 62.300 -0.205 0.000 1.024 16 V CB -0.440 31.283 31.823 -0.166 0.000 0.648 16 V HN 0.203 nan 8.190 nan 0.000 0.447 17 K N 0.363 120.463 120.400 -0.501 0.000 2.026 17 K HA -0.191 4.130 4.320 0.002 0.000 0.208 17 K C 2.192 178.713 176.600 -0.132 0.000 1.048 17 K CA 1.670 57.742 56.287 -0.359 0.000 0.929 17 K CB -0.358 31.810 32.500 -0.553 0.000 0.713 17 K HN 0.413 nan 8.250 nan 0.000 0.439 18 A N 0.975 123.717 122.820 -0.130 0.000 1.902 18 A HA -0.082 4.239 4.320 0.002 0.000 0.217 18 A C 2.327 179.906 177.584 -0.009 0.000 1.181 18 A CA 1.828 53.839 52.037 -0.044 0.000 0.623 18 A CB -0.804 18.167 19.000 -0.047 0.000 0.818 18 A HN 0.499 nan 8.150 nan 0.000 0.443 19 A N -0.266 122.537 122.820 -0.029 0.000 1.902 19 A HA -0.035 4.286 4.320 0.002 0.000 0.217 19 A C 2.187 179.795 177.584 0.040 0.000 1.181 19 A CA 1.499 53.535 52.037 -0.001 0.000 0.623 19 A CB -0.594 18.395 19.000 -0.019 0.000 0.818 19 A HN 0.469 nan 8.150 nan 0.000 0.443 20 L N -0.807 120.441 121.223 0.041 0.000 2.017 20 L HA -0.207 4.134 4.340 0.002 0.000 0.208 20 L C 2.627 179.595 176.870 0.163 0.000 1.073 20 L CA 1.733 56.651 54.840 0.130 0.000 0.745 20 L CB -0.646 41.468 42.059 0.092 0.000 0.894 20 L HN 0.462 nan 8.230 nan 0.000 0.432 21 E N -0.157 120.126 120.200 0.138 0.000 2.118 21 E HA -0.290 4.061 4.350 0.002 0.000 0.195 21 E C 2.055 178.735 176.600 0.134 0.000 0.992 21 E CA 1.216 57.746 56.400 0.216 0.000 0.804 21 E CB -0.096 29.758 29.700 0.257 0.000 0.741 21 E HN 0.432 nan 8.360 nan 0.000 0.458 22 E N 0.568 120.820 120.200 0.087 0.000 2.209 22 E HA -0.182 4.170 4.350 0.002 0.000 0.196 22 E C 1.276 177.881 176.600 0.007 0.000 0.993 22 E CA 0.682 57.114 56.400 0.052 0.000 0.819 22 E CB 0.266 29.990 29.700 0.040 0.000 0.745 22 E HN -0.000 nan 8.360 nan 0.000 0.477 23 R N -0.910 119.593 120.500 0.004 0.000 2.466 23 R HA 0.127 4.468 4.340 0.002 0.000 0.279 23 R C 0.853 176.931 176.300 -0.369 0.000 0.976 23 R CA 0.611 56.677 56.100 -0.057 0.000 1.081 23 R CB 0.728 31.117 30.300 0.150 0.000 1.215 23 R HN 0.296 nan 8.270 nan 0.000 0.546 24 G N 1.038 109.553 108.800 -0.476 0.000 2.143 24 G HA2 -0.285 3.676 3.960 0.002 0.000 0.249 24 G HA3 -0.285 3.676 3.960 0.002 0.000 0.249 24 G C -0.097 174.120 174.900 -1.138 0.000 0.981 24 G CA -0.265 44.265 45.100 -0.951 0.000 0.665 24 G HN 0.299 nan 8.290 nan 0.000 0.528 25 F N 1.065 120.737 119.950 -0.463 0.000 2.423 25 F HA 0.540 5.069 4.527 0.002 0.000 0.356 25 F C 1.404 177.119 175.800 -0.141 0.000 1.170 25 F CA -0.499 57.348 58.000 -0.255 0.000 1.163 25 F CB 0.264 39.197 39.000 -0.112 0.000 1.318 25 F HN 0.175 nan 8.300 nan 0.000 0.569 26 Y N 1.125 121.493 120.300 0.112 0.000 2.500 26 Y HA 0.206 4.757 4.550 0.002 0.000 0.284 26 Y C 1.891 177.845 175.900 0.090 0.000 1.118 26 Y CA -0.455 57.692 58.100 0.078 0.000 1.241 26 Y CB 0.160 38.641 38.460 0.033 0.000 1.171 26 Y HN 0.495 nan 8.280 nan 0.000 0.540 27 G N 2.255 111.203 108.800 0.248 0.000 2.364 27 G HA2 0.473 4.434 3.960 0.002 0.000 0.267 27 G HA3 0.473 4.434 3.960 0.002 0.000 0.267 27 G C -0.498 174.495 174.900 0.155 0.000 1.233 27 G CA -0.203 45.000 45.100 0.172 0.000 0.885 27 G HN 0.204 nan 8.290 nan 0.000 0.490 28 M N 0.309 119.989 119.600 0.134 0.000 2.605 28 M HA 0.491 4.972 4.480 0.002 0.000 0.281 28 M C -1.342 175.018 176.300 0.101 0.000 1.166 28 M CA -0.837 54.537 55.300 0.124 0.000 0.875 28 M CB 1.810 34.509 32.600 0.165 0.000 1.732 28 M HN 0.220 nan 8.290 nan 0.000 0.504 29 T N 1.886 116.486 114.554 0.076 0.000 2.824 29 T HA 0.734 5.086 4.350 0.002 0.000 0.282 29 T C -0.909 173.799 174.700 0.014 0.000 0.993 29 T CA -0.563 61.563 62.100 0.043 0.000 0.967 29 T CB 1.991 70.879 68.868 0.033 0.000 0.960 29 T HN 0.523 nan 8.240 nan 0.000 0.441 30 V N 3.124 123.019 119.914 -0.031 0.000 2.656 30 V HA 0.692 4.813 4.120 0.002 0.000 0.307 30 V C -0.151 175.872 176.094 -0.119 0.000 1.051 30 V CA -0.746 61.477 62.300 -0.129 0.000 0.893 30 V CB 2.296 33.965 31.823 -0.257 0.000 0.999 30 V HN 0.984 nan 8.190 nan 0.000 0.426 31 T N 2.232 116.708 114.554 -0.129 0.000 2.861 31 T HA 0.368 4.719 4.350 0.002 0.000 0.287 31 T C -1.006 173.628 174.700 -0.110 0.000 1.003 31 T CA -0.611 61.435 62.100 -0.091 0.000 0.977 31 T CB 1.516 70.356 68.868 -0.048 0.000 0.996 31 T HN 0.605 nan 8.240 nan 0.000 0.448 32 D N 2.760 123.107 120.400 -0.089 0.000 2.348 32 D HA 0.405 5.046 4.640 0.002 0.000 0.253 32 D C 0.404 176.676 176.300 -0.046 0.000 1.161 32 D CA 0.057 54.012 54.000 -0.076 0.000 0.876 32 D CB 1.355 42.119 40.800 -0.061 0.000 1.160 32 D HN 0.415 nan 8.370 nan 0.000 0.459 33 V N -0.402 119.489 119.914 -0.039 0.000 3.156 33 V HA 0.669 4.791 4.120 0.002 0.000 0.311 33 V C -0.513 175.574 176.094 -0.012 0.000 1.208 33 V CA -0.950 61.339 62.300 -0.018 0.000 1.063 33 V CB 2.402 34.221 31.823 -0.007 0.000 1.098 33 V HN 0.255 nan 8.190 nan 0.000 0.452 34 K N -0.206 120.192 120.400 -0.002 0.000 2.385 34 K HA 0.856 5.177 4.320 0.002 0.000 0.248 34 K C -0.453 176.152 176.600 0.009 0.000 0.955 34 K CA -0.267 56.020 56.287 0.001 0.000 0.816 34 K CB 2.322 34.822 32.500 0.000 0.000 1.250 34 K HN 1.303 nan 8.250 nan 0.000 0.434 35 G N 0.887 109.693 108.800 0.010 0.000 2.677 35 G HA2 0.605 4.567 3.960 0.002 0.000 0.291 35 G HA3 0.605 4.567 3.960 0.002 0.000 0.291 35 G C -1.633 173.275 174.900 0.014 0.000 1.435 35 G CA -0.884 44.227 45.100 0.018 0.000 0.826 35 G HN 0.640 nan 8.290 nan 0.000 0.491 36 R N -0.883 119.627 120.500 0.018 0.000 2.867 36 R HA 0.888 5.229 4.340 0.002 0.000 0.268 36 R C 0.076 176.388 176.300 0.020 0.000 1.014 36 R CA -0.553 55.555 56.100 0.014 0.000 0.946 36 R CB 1.686 31.991 30.300 0.009 0.000 1.208 36 R HN 0.935 nan 8.270 nan 0.000 0.477 37 G N -0.380 108.428 108.800 0.015 0.000 3.212 37 G HA2 0.143 4.105 3.960 0.002 0.000 0.188 37 G HA3 0.143 4.105 3.960 0.002 0.000 0.188 37 G C -0.146 174.761 174.900 0.012 0.000 1.254 37 G CA -0.522 44.589 45.100 0.018 0.000 0.957 37 G HN 0.488 nan 8.290 nan 0.000 0.596 38 Q N -0.398 119.409 119.800 0.011 0.000 2.167 38 Q HA -0.054 4.288 4.340 0.002 0.000 0.202 38 Q C 1.358 177.358 176.000 -0.000 0.000 0.970 38 Q CA 0.572 56.378 55.803 0.006 0.000 0.855 38 Q CB -0.185 28.557 28.738 0.007 0.000 0.911 38 Q HN 0.602 nan 8.270 nan 0.000 0.438 39 Q N -0.420 119.379 119.800 -0.002 0.000 2.263 39 Q HA 0.155 4.496 4.340 0.002 0.000 0.289 39 Q C 0.530 176.525 176.000 -0.008 0.000 1.061 39 Q CA 1.116 56.915 55.803 -0.006 0.000 0.927 39 Q CB 0.123 28.856 28.738 -0.007 0.000 1.154 39 Q HN 0.460 nan 8.270 nan 0.000 0.378 40 G N 2.310 111.103 108.800 -0.012 0.000 2.254 40 G HA2 -0.234 3.727 3.960 0.002 0.000 0.225 40 G HA3 -0.234 3.727 3.960 0.002 0.000 0.225 40 G C 0.688 175.576 174.900 -0.021 0.000 1.003 40 G CA -0.009 45.081 45.100 -0.017 0.000 0.622 40 G HN 1.638 nan 8.290 nan 0.000 0.507 41 G N -0.002 108.788 108.800 -0.016 0.000 2.596 41 G HA2 -0.294 3.667 3.960 0.002 0.000 0.295 41 G HA3 -0.294 3.667 3.960 0.002 0.000 0.295 41 G C 1.138 176.028 174.900 -0.017 0.000 1.240 41 G CA 1.395 46.485 45.100 -0.016 0.000 0.985 41 G HN 1.206 nan 8.290 nan 0.000 0.555 42 M N 0.225 119.813 119.600 -0.020 0.000 2.288 42 M HA 0.130 4.611 4.480 0.002 0.000 0.266 42 M C 0.883 177.170 176.300 -0.022 0.000 1.072 42 M CA 2.398 57.687 55.300 -0.019 0.000 1.132 42 M CB -0.173 32.416 32.600 -0.018 0.000 1.386 42 M HN 0.776 nan 8.290 nan 0.000 0.432 43 Q N -0.626 119.155 119.800 -0.032 0.000 2.782 43 Q HA 0.573 4.914 4.340 0.002 0.000 0.308 43 Q C -0.759 175.207 176.000 -0.056 0.000 0.883 43 Q CA -0.900 54.881 55.803 -0.036 0.000 0.755 43 Q CB 1.389 30.108 28.738 -0.032 0.000 1.454 43 Q HN 0.343 nan 8.270 nan 0.000 0.452 44 I N -2.613 117.922 120.570 -0.059 0.000 3.343 44 I HA 0.823 4.994 4.170 0.002 0.000 0.315 44 I C -1.435 174.614 176.117 -0.114 0.000 1.153 44 I CA -1.274 59.976 61.300 -0.084 0.000 0.952 44 I CB 2.546 40.524 38.000 -0.036 0.000 1.287 44 I HN 0.770 nan 8.210 nan 0.000 0.472 45 Q N 0.979 120.682 119.800 -0.162 0.000 2.534 45 Q HA 0.465 4.806 4.340 0.002 0.000 0.290 45 Q C -1.303 175.004 176.000 0.511 0.000 0.991 45 Q CA -0.642 55.138 55.803 -0.039 0.000 0.783 45 Q CB 2.789 31.146 28.738 -0.634 0.000 1.470 45 Q HN 0.927 nan 8.270 nan 0.000 0.406 46 F N -2.107 117.842 119.950 -0.001 0.000 0.000 46 F HA 0.225 4.753 4.527 0.001 0.000 0.000 46 F C 0.403 176.202 175.800 -0.001 0.000 0.000 46 F CA -0.017 57.983 58.000 -0.001 0.000 0.000 46 F CB -0.420 38.579 39.000 -0.001 0.000 0.000 46 F HN 0.767 nan 8.300 nan 0.000 0.000 47 R N 2.436 122.840 120.500 -0.160 0.000 2.629 47 R HA -0.138 4.203 4.340 0.002 0.000 0.225 47 R C 0.230 176.480 176.300 -0.083 0.000 0.777 47 R CA 1.010 57.008 56.100 -0.170 0.000 0.528 47 R CB -1.606 28.639 30.300 -0.092 0.000 1.182 47 R HN 0.830 nan 8.270 nan 0.000 0.520 48 G N 2.331 111.083 108.800 -0.080 0.000 4.547 48 G HA2 0.106 4.067 3.960 0.002 0.000 0.301 48 G HA3 0.106 4.067 3.960 0.002 0.000 0.301 48 G C -0.043 174.981 174.900 0.208 0.000 1.240 48 G CA -0.456 44.551 45.100 -0.154 0.000 0.970 48 G HN 0.473 nan 8.290 nan 0.000 0.574 49 R N -0.206 120.422 120.500 0.212 0.000 2.782 49 R HA 0.652 4.993 4.340 0.002 0.000 0.258 49 R C -0.261 176.148 176.300 0.182 0.000 1.055 49 R CA -0.283 55.925 56.100 0.181 0.000 1.065 49 R CB 1.079 31.435 30.300 0.092 0.000 1.172 49 R HN 0.099 nan 8.270 nan 0.000 0.510 50 T N -0.797 113.809 114.554 0.087 0.000 2.909 50 T HA 0.589 4.940 4.350 0.002 0.000 0.289 50 T C 0.016 174.735 174.700 0.033 0.000 1.005 50 T CA -0.213 61.906 62.100 0.031 0.000 1.084 50 T CB 0.894 69.755 68.868 -0.011 0.000 0.975 50 T HN 0.642 nan 8.240 nan 0.000 0.509 51 M N 2.164 121.775 119.600 0.020 0.000 2.619 51 M HA 0.747 5.228 4.480 0.002 0.000 0.297 51 M C -0.186 176.117 176.300 0.005 0.000 1.229 51 M CA -1.203 54.109 55.300 0.020 0.000 0.860 51 M CB 1.315 33.935 32.600 0.033 0.000 1.741 51 M HN 1.005 nan 8.290 nan 0.000 0.462 52 E N 0.960 121.163 120.200 0.005 0.000 2.390 52 E HA 0.559 4.911 4.350 0.002 0.000 0.261 52 E C -0.745 175.855 176.600 0.000 0.000 1.076 52 E CA -0.646 55.754 56.400 -0.000 0.000 0.905 52 E CB 0.767 30.468 29.700 0.001 0.000 0.984 52 E HN 0.635 nan 8.360 nan 0.000 0.427 53 V N 2.843 122.755 119.914 -0.003 0.000 2.599 53 V HA -0.021 4.100 4.120 0.002 0.000 0.300 53 V C 0.339 176.434 176.094 0.002 0.000 1.034 53 V CA 0.151 62.450 62.300 -0.002 0.000 1.115 53 V CB 0.684 32.505 31.823 -0.004 0.000 0.934 53 V HN 0.726 nan 8.190 nan 0.000 0.485 54 T N 6.948 121.504 114.554 0.004 0.000 2.851 54 T HA 0.383 4.734 4.350 0.002 0.000 0.298 54 T C 0.050 174.752 174.700 0.004 0.000 0.977 54 T CA -0.337 61.765 62.100 0.005 0.000 1.126 54 T CB 0.335 69.207 68.868 0.006 0.000 0.916 54 T HN 0.376 nan 8.240 nan 0.000 0.529 55 L N 4.227 125.452 121.223 0.004 0.000 2.369 55 L HA 0.363 4.705 4.340 0.002 0.000 0.279 55 L C 0.016 176.888 176.870 0.003 0.000 1.108 55 L CA -0.292 54.551 54.840 0.004 0.000 0.852 55 L CB 0.087 42.149 42.059 0.004 0.000 1.169 55 L HN 0.393 nan 8.230 nan 0.000 0.452 56 L N 5.279 126.503 121.223 0.002 0.000 2.330 56 L HA 0.556 4.897 4.340 0.002 0.000 0.271 56 L C -2.159 174.710 176.870 -0.002 0.000 1.013 56 L CA -2.182 52.658 54.840 0.000 0.000 0.816 56 L CB 1.929 43.987 42.059 -0.000 0.000 1.287 56 L HN 0.328 nan 8.230 nan 0.000 0.435 57 P HA 0.150 nan 4.420 nan 0.000 0.268 57 P C -1.146 176.148 177.300 -0.009 0.000 1.204 57 P CA -0.054 63.041 63.100 -0.009 0.000 0.768 57 P CB 0.598 32.293 31.700 -0.009 0.000 0.842 58 K N 1.205 121.595 120.400 -0.015 0.000 2.439 58 K HA 0.595 4.916 4.320 0.002 0.000 0.260 58 K C -1.112 175.463 176.600 -0.042 0.000 1.032 58 K CA -1.000 55.277 56.287 -0.017 0.000 0.882 58 K CB 1.781 34.276 32.500 -0.010 0.000 1.420 58 K HN 0.046 nan 8.250 nan 0.000 0.455 59 V N 1.550 121.433 119.914 -0.051 0.000 2.417 59 V HA 0.303 4.424 4.120 0.002 0.000 0.291 59 V C -0.074 175.961 176.094 -0.099 0.000 1.024 59 V CA -0.871 61.349 62.300 -0.133 0.000 0.861 59 V CB 1.562 33.235 31.823 -0.250 0.000 0.985 59 V HN 0.592 nan 8.190 nan 0.000 0.436 60 K N 4.896 125.233 120.400 -0.105 0.000 2.227 60 K HA 0.574 4.896 4.320 0.002 0.000 0.280 60 K C -1.095 175.462 176.600 -0.072 0.000 1.041 60 K CA -0.589 55.664 56.287 -0.056 0.000 0.905 60 K CB 1.287 33.774 32.500 -0.022 0.000 1.068 60 K HN 0.542 nan 8.250 nan 0.000 0.470 61 L N 3.639 124.859 121.223 -0.006 0.000 2.296 61 L HA 0.390 4.732 4.340 0.002 0.000 0.286 61 L C -1.227 175.669 176.870 0.044 0.000 1.023 61 L CA 0.162 55.032 54.840 0.050 0.000 0.812 61 L CB 1.482 43.643 42.059 0.171 0.000 1.223 61 L HN 0.699 nan 8.230 nan 0.000 0.421 62 E N 5.936 126.164 120.200 0.046 0.000 2.176 62 E HA 0.523 4.874 4.350 0.002 0.000 0.267 62 E C -1.221 175.411 176.600 0.054 0.000 0.893 62 E CA -0.413 56.014 56.400 0.046 0.000 0.761 62 E CB 2.635 32.360 29.700 0.041 0.000 1.133 62 E HN 0.647 nan 8.360 nan 0.000 0.409 63 I N 3.004 123.599 120.570 0.041 0.000 2.512 63 I HA 0.296 4.467 4.170 0.002 0.000 0.287 63 I C -1.462 174.675 176.117 0.032 0.000 1.069 63 I CA -0.961 60.366 61.300 0.044 0.000 1.056 63 I CB 1.317 39.337 38.000 0.034 0.000 1.229 63 I HN 0.261 nan 8.210 nan 0.000 0.429 64 V N 7.880 127.823 119.914 0.048 0.000 2.407 64 V HA 0.548 4.669 4.120 0.002 0.000 0.278 64 V C -0.049 176.080 176.094 0.059 0.000 1.037 64 V CA -0.345 61.982 62.300 0.044 0.000 0.900 64 V CB 1.395 33.245 31.823 0.045 0.000 0.983 64 V HN 0.558 nan 8.190 nan 0.000 0.459 65 V N 2.200 122.143 119.914 0.048 0.000 3.130 65 V HA 0.658 4.779 4.120 0.002 0.000 0.310 65 V C -0.334 175.797 176.094 0.062 0.000 1.158 65 V CA -1.414 60.932 62.300 0.076 0.000 1.029 65 V CB 1.926 33.783 31.823 0.056 0.000 1.057 65 V HN 0.707 nan 8.190 nan 0.000 0.436 66 K N 0.937 121.384 120.400 0.079 0.000 2.380 66 K HA 0.126 4.447 4.320 0.002 0.000 0.267 66 K C 0.434 177.060 176.600 0.044 0.000 0.990 66 K CA 0.147 56.468 56.287 0.056 0.000 0.946 66 K CB 0.354 32.889 32.500 0.059 0.000 0.937 66 K HN 0.775 nan 8.250 nan 0.000 0.491 67 D N 1.765 122.183 120.400 0.031 0.000 2.149 67 D HA -0.175 4.466 4.640 0.002 0.000 0.198 67 D C 1.226 177.539 176.300 0.022 0.000 0.990 67 D CA 1.519 55.532 54.000 0.022 0.000 0.839 67 D CB -0.206 40.605 40.800 0.018 0.000 0.948 67 D HN 0.633 nan 8.370 nan 0.000 0.460 68 D N -0.044 120.374 120.400 0.030 0.000 2.371 68 D HA -0.011 4.630 4.640 0.002 0.000 0.221 68 D C 1.351 177.679 176.300 0.046 0.000 0.986 68 D CA 0.720 54.739 54.000 0.032 0.000 0.899 68 D CB -0.229 40.590 40.800 0.030 0.000 0.902 68 D HN 0.163 nan 8.370 nan 0.000 0.530 69 A N -0.026 122.829 122.820 0.060 0.000 2.303 69 A HA 0.281 4.603 4.320 0.002 0.000 0.217 69 A C 2.090 179.663 177.584 -0.019 0.000 1.205 69 A CA -0.001 52.086 52.037 0.084 0.000 0.875 69 A CB -0.036 19.091 19.000 0.212 0.000 0.910 69 A HN 0.133 nan 8.150 nan 0.000 0.501 70 V N 0.452 120.352 119.914 -0.023 0.000 2.287 70 V HA -0.222 3.899 4.120 0.002 0.000 0.248 70 V C 2.519 178.572 176.094 -0.069 0.000 1.053 70 V CA 2.222 64.488 62.300 -0.057 0.000 1.027 70 V CB -0.517 31.291 31.823 -0.026 0.000 0.646 70 V HN 0.501 nan 8.190 nan 0.000 0.447 71 E N -0.209 119.968 120.200 -0.039 0.000 2.106 71 E HA -0.225 4.126 4.350 0.002 0.000 0.192 71 E C 2.192 178.761 176.600 -0.052 0.000 0.984 71 E CA 1.248 57.625 56.400 -0.038 0.000 0.806 71 E CB -0.187 29.501 29.700 -0.019 0.000 0.750 71 E HN 0.759 nan 8.360 nan 0.000 0.458 72 E N 0.670 120.842 120.200 -0.046 0.000 2.058 72 E HA -0.162 4.190 4.350 0.002 0.000 0.194 72 E C 2.115 178.633 176.600 -0.138 0.000 0.997 72 E CA 1.435 57.807 56.400 -0.047 0.000 0.801 72 E CB 0.160 29.878 29.700 0.030 0.000 0.746 72 E HN -0.003 nan 8.360 nan 0.000 0.450 73 V N 1.231 120.982 119.914 -0.271 0.000 2.427 73 V HA -0.251 3.870 4.120 0.002 0.000 0.248 73 V C 2.380 178.349 176.094 -0.209 0.000 1.051 73 V CA 1.571 63.638 62.300 -0.389 0.000 1.048 73 V CB -0.407 31.091 31.823 -0.542 0.000 0.666 73 V HN 0.347 nan 8.190 nan 0.000 0.456 74 I N 0.814 121.298 120.570 -0.143 0.000 2.151 74 I HA -0.243 3.929 4.170 0.002 0.000 0.243 74 I C 2.613 178.684 176.117 -0.077 0.000 1.080 74 I CA 1.930 63.175 61.300 -0.093 0.000 1.339 74 I CB -0.990 36.970 38.000 -0.066 0.000 1.039 74 I HN 0.423 nan 8.210 nan 0.000 0.409 75 G N 0.944 109.701 108.800 -0.071 0.000 2.446 75 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 75 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 75 G C 1.706 176.574 174.900 -0.054 0.000 1.168 75 G CA 0.572 45.639 45.100 -0.055 0.000 0.771 75 G HN 0.277 nan 8.290 nan 0.000 0.551 76 L N -0.011 121.171 121.223 -0.068 0.000 2.042 76 L HA -0.053 4.288 4.340 0.002 0.000 0.210 76 L C 2.873 179.712 176.870 -0.052 0.000 1.076 76 L CA 0.833 55.640 54.840 -0.056 0.000 0.749 76 L CB -0.342 41.673 42.059 -0.073 0.000 0.893 76 L HN 0.225 nan 8.230 nan 0.000 0.432 77 I N -1.251 119.280 120.570 -0.066 0.000 2.233 77 I HA -0.221 3.950 4.170 0.002 0.000 0.243 77 I C 2.458 178.567 176.117 -0.015 0.000 1.093 77 I CA 0.800 62.074 61.300 -0.043 0.000 1.380 77 I CB -0.271 37.696 38.000 -0.055 0.000 1.067 77 I HN -0.024 nan 8.210 nan 0.000 0.413 78 V N 1.368 121.272 119.914 -0.017 0.000 2.332 78 V HA -0.287 3.834 4.120 0.002 0.000 0.248 78 V C 2.149 178.265 176.094 0.038 0.000 1.055 78 V CA 2.004 64.312 62.300 0.015 0.000 1.038 78 V CB -0.807 31.011 31.823 -0.009 0.000 0.651 78 V HN 0.449 nan 8.190 nan 0.000 0.450 79 N N -0.218 118.480 118.700 -0.003 0.000 2.270 79 N HA -0.080 4.661 4.740 0.002 0.000 0.181 79 N C 2.019 177.556 175.510 0.046 0.000 1.016 79 N CA 1.518 54.565 53.050 -0.006 0.000 0.870 79 N CB -0.184 38.283 38.487 -0.034 0.000 0.979 79 N HN 0.367 nan 8.380 nan 0.000 0.431 80 S N -0.242 115.476 115.700 0.030 0.000 2.478 80 S HA 0.188 4.659 4.470 0.002 0.000 0.222 80 S C 1.736 176.362 174.600 0.044 0.000 1.008 80 S CA 0.500 58.715 58.200 0.026 0.000 0.928 80 S CB 0.248 63.438 63.200 -0.015 0.000 0.781 80 S HN 0.442 nan 8.310 nan 0.000 0.518 81 A N 0.530 123.385 122.820 0.060 0.000 2.147 81 A HA 0.347 4.668 4.320 0.002 0.000 0.211 81 A C 0.545 178.175 177.584 0.077 0.000 1.160 81 A CA -0.340 51.729 52.037 0.053 0.000 0.781 81 A CB -0.347 18.674 19.000 0.036 0.000 0.842 81 A HN 0.435 nan 8.150 nan 0.000 0.475 82 F N 1.986 121.924 119.950 -0.020 0.000 2.572 82 F HA 0.241 4.769 4.527 0.001 0.000 0.370 82 F C 1.484 177.277 175.800 -0.011 0.000 1.103 82 F CA 1.330 59.320 58.000 -0.017 0.000 1.286 82 F CB 1.024 40.013 39.000 -0.018 0.000 1.105 82 F HN 0.086 nan 8.300 nan 0.000 0.583 83 T N 0.908 114.919 114.554 -0.905 0.000 2.980 83 T HA 0.360 4.711 4.350 0.002 0.000 0.252 83 T C 1.271 175.235 174.700 -1.228 0.000 0.962 83 T CA 0.447 62.080 62.100 -0.779 0.000 0.932 83 T CB 0.121 68.788 68.868 -0.335 0.000 1.188 83 T HN 1.469 nan 8.240 nan 0.000 0.500 84 G N 0.964 108.860 108.800 -1.507 0.000 2.179 84 G HA2 -0.176 3.786 3.960 0.002 0.000 0.220 84 G HA3 -0.176 3.786 3.960 0.002 0.000 0.220 84 G C 0.113 174.845 174.900 -0.280 0.000 0.990 84 G CA 0.078 44.737 45.100 -0.735 0.000 0.646 84 G HN 0.801 nan 8.290 nan 0.000 0.517 85 S N 1.578 117.123 115.700 -0.258 0.000 2.608 85 S HA 0.659 5.130 4.470 0.002 0.000 0.291 85 S C -2.326 172.213 174.600 -0.101 0.000 1.146 85 S CA -1.030 57.092 58.200 -0.132 0.000 1.043 85 S CB 1.890 65.023 63.200 -0.112 0.000 1.037 85 S HN 0.172 nan 8.310 nan 0.000 0.520 86 P HA 0.221 nan 4.420 nan 0.000 0.262 86 P C 0.772 178.046 177.300 -0.043 0.000 1.182 86 P CA 0.948 64.024 63.100 -0.040 0.000 0.761 86 P CB 0.141 31.826 31.700 -0.025 0.000 0.795 87 G N 2.625 111.403 108.800 -0.037 0.000 2.184 87 G HA2 -0.193 3.768 3.960 0.002 0.000 0.206 87 G HA3 -0.193 3.768 3.960 0.002 0.000 0.206 87 G C 0.856 175.729 174.900 -0.044 0.000 0.995 87 G CA 0.010 45.090 45.100 -0.033 0.000 0.651 87 G HN 0.434 nan 8.290 nan 0.000 0.511 88 D N 0.695 121.058 120.400 -0.061 0.000 2.218 88 D HA 0.367 5.008 4.640 0.002 0.000 0.204 88 D C 1.775 178.048 176.300 -0.044 0.000 0.976 88 D CA 2.636 56.595 54.000 -0.068 0.000 0.853 88 D CB -0.012 40.733 40.800 -0.092 0.000 0.939 88 D HN 1.690 nan 8.370 nan 0.000 0.481 89 G N -0.735 108.039 108.800 -0.043 0.000 2.434 89 G HA2 -0.070 3.891 3.960 0.002 0.000 0.671 89 G HA3 -0.070 3.891 3.960 0.002 0.000 0.671 89 G C -1.033 173.808 174.900 -0.099 0.000 1.280 89 G CA -0.777 44.284 45.100 -0.065 0.000 0.975 89 G HN 0.090 nan 8.290 nan 0.000 0.510 90 K N -0.907 119.374 120.400 -0.200 0.000 2.508 90 K HA 0.666 4.987 4.320 0.002 0.000 0.260 90 K C -0.902 175.384 176.600 -0.523 0.000 0.949 90 K CA -0.875 55.219 56.287 -0.322 0.000 0.834 90 K CB 2.520 34.794 32.500 -0.376 0.000 1.365 90 K HN 0.491 nan 8.250 nan 0.000 0.437 91 I N 2.250 122.542 120.570 -0.463 0.000 2.433 91 I HA 0.415 4.586 4.170 0.002 0.000 0.292 91 I C -0.901 174.979 176.117 -0.395 0.000 1.001 91 I CA -0.753 60.302 61.300 -0.409 0.000 1.119 91 I CB 1.001 38.897 38.000 -0.174 0.000 1.289 91 I HN 0.371 nan 8.210 nan 0.000 0.438 92 F N 5.787 125.736 119.950 -0.000 0.000 2.469 92 F HA 0.536 5.064 4.527 0.002 0.000 0.332 92 F C -0.070 175.727 175.800 -0.005 0.000 1.103 92 F CA -1.124 56.875 58.000 -0.002 0.000 0.979 92 F CB 1.749 40.748 39.000 -0.001 0.000 1.137 92 F HN 0.109 nan 8.300 nan 0.000 0.463 93 I N 4.878 125.555 120.570 0.179 0.000 2.330 93 I HA 0.395 4.566 4.170 0.002 0.000 0.289 93 I C -0.291 175.876 176.117 0.083 0.000 1.001 93 I CA -0.774 60.581 61.300 0.092 0.000 1.193 93 I CB 1.097 39.130 38.000 0.054 0.000 1.345 93 I HN 0.523 nan 8.210 nan 0.000 0.461 94 I N 8.240 128.851 120.570 0.068 0.000 2.436 94 I HA 0.344 4.516 4.170 0.002 0.000 0.289 94 I C -2.160 173.976 176.117 0.031 0.000 1.010 94 I CA -1.924 59.404 61.300 0.046 0.000 1.098 94 I CB 2.554 40.584 38.000 0.049 0.000 1.266 94 I HN 0.297 nan 8.210 nan 0.000 0.434 95 P HA 0.088 nan 4.420 nan 0.000 0.268 95 P C -0.807 176.503 177.300 0.017 0.000 1.205 95 P CA -0.049 63.061 63.100 0.017 0.000 0.771 95 P CB 1.176 32.884 31.700 0.012 0.000 0.858 96 V N 3.633 123.557 119.914 0.018 0.000 2.487 96 V HA 0.146 4.267 4.120 0.002 0.000 0.298 96 V C 1.343 177.446 176.094 0.015 0.000 1.028 96 V CA -0.194 62.116 62.300 0.018 0.000 0.860 96 V CB 1.439 33.276 31.823 0.022 0.000 0.991 96 V HN 0.534 nan 8.190 nan 0.000 0.427 97 E N 1.965 122.173 120.200 0.013 0.000 2.170 97 E HA 0.044 4.396 4.350 0.002 0.000 0.191 97 E C 0.017 176.625 176.600 0.013 0.000 0.981 97 E CA 0.685 57.092 56.400 0.011 0.000 0.830 97 E CB 0.398 30.104 29.700 0.009 0.000 0.775 97 E HN 0.712 nan 8.360 nan 0.000 0.470 98 D N -1.478 118.930 120.400 0.014 0.000 2.671 98 D HA 0.241 4.882 4.640 0.002 0.000 0.273 98 D C -1.717 174.593 176.300 0.017 0.000 1.264 98 D CA -0.507 53.502 54.000 0.015 0.000 0.788 98 D CB 2.176 42.984 40.800 0.013 0.000 1.324 98 D HN -0.237 nan 8.370 nan 0.000 0.424 99 V N 0.712 120.637 119.914 0.019 0.000 2.735 99 V HA 0.659 4.781 4.120 0.002 0.000 0.310 99 V C -0.402 175.703 176.094 0.019 0.000 1.061 99 V CA -0.754 61.558 62.300 0.021 0.000 0.913 99 V CB 1.990 33.829 31.823 0.026 0.000 1.005 99 V HN 0.405 nan 8.190 nan 0.000 0.428 100 V N 4.066 123.991 119.914 0.019 0.000 2.487 100 V HA 0.496 4.618 4.120 0.002 0.000 0.298 100 V C -0.040 176.065 176.094 0.019 0.000 1.028 100 V CA -0.880 61.430 62.300 0.017 0.000 0.860 100 V CB 1.905 33.736 31.823 0.014 0.000 0.991 100 V HN 0.815 nan 8.190 nan 0.000 0.427 101 R N 3.737 124.248 120.500 0.019 0.000 2.267 101 R HA 0.412 4.754 4.340 0.002 0.000 0.319 101 R C 0.906 177.216 176.300 0.016 0.000 1.067 101 R CA -0.289 55.823 56.100 0.020 0.000 0.936 101 R CB 0.891 31.203 30.300 0.020 0.000 1.006 101 R HN 0.667 nan 8.270 nan 0.000 0.452 102 I N 2.136 122.716 120.570 0.016 0.000 2.226 102 I HA -0.300 3.871 4.170 0.002 0.000 0.245 102 I C 2.675 178.799 176.117 0.012 0.000 1.100 102 I CA 1.337 62.645 61.300 0.014 0.000 1.374 102 I CB -0.200 37.808 38.000 0.013 0.000 1.057 102 I HN 0.606 nan 8.210 nan 0.000 0.413 103 R N 0.584 121.091 120.500 0.013 0.000 2.096 103 R HA -0.168 4.173 4.340 0.002 0.000 0.235 103 R C 2.024 178.330 176.300 0.010 0.000 1.127 103 R CA 2.104 58.211 56.100 0.011 0.000 0.968 103 R CB -0.048 30.259 30.300 0.012 0.000 0.861 103 R HN 0.501 nan 8.270 nan 0.000 0.440 104 T N -5.652 108.909 114.554 0.011 0.000 2.959 104 T HA 0.265 4.617 4.350 0.002 0.000 0.254 104 T C 1.230 175.936 174.700 0.010 0.000 1.003 104 T CA 0.401 62.507 62.100 0.010 0.000 0.950 104 T CB 1.072 69.946 68.868 0.011 0.000 1.090 104 T HN 0.336 nan 8.240 nan 0.000 0.503 105 G N 1.648 110.454 108.800 0.011 0.000 2.184 105 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 105 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 105 G C -0.154 174.753 174.900 0.011 0.000 0.975 105 G CA 0.225 45.331 45.100 0.010 0.000 0.642 105 G HN 0.682 nan 8.290 nan 0.000 0.536 106 E N 0.700 120.907 120.200 0.012 0.000 2.452 106 E HA 0.388 4.740 4.350 0.002 0.000 0.261 106 E C 1.041 177.649 176.600 0.014 0.000 0.987 106 E CA 0.361 56.768 56.400 0.012 0.000 0.926 106 E CB 0.413 30.121 29.700 0.013 0.000 0.934 106 E HN 0.504 nan 8.360 nan 0.000 0.452 107 R N 1.176 121.684 120.500 0.013 0.000 2.923 107 R HA 0.685 5.026 4.340 0.002 0.000 0.252 107 R C 0.196 176.505 176.300 0.015 0.000 1.130 107 R CA -0.425 55.683 56.100 0.014 0.000 1.043 107 R CB 1.602 31.910 30.300 0.012 0.000 1.205 107 R HN 0.740 nan 8.270 nan 0.000 0.495 108 G N 1.004 109.814 108.800 0.016 0.000 2.741 108 G HA2 -0.291 3.670 3.960 0.002 0.000 0.222 108 G HA3 -0.291 3.670 3.960 0.002 0.000 0.222 108 G C 0.377 175.288 174.900 0.019 0.000 1.364 108 G CA 0.187 45.297 45.100 0.016 0.000 0.866 108 G HN 0.827 nan 8.290 nan 0.000 0.555 109 D N -0.282 120.130 120.400 0.020 0.000 2.133 109 D HA -0.154 4.487 4.640 0.002 0.000 0.195 109 D C 1.486 177.798 176.300 0.021 0.000 0.997 109 D CA 1.965 55.979 54.000 0.023 0.000 0.840 109 D CB -0.602 40.210 40.800 0.020 0.000 0.947 109 D HN 0.468 nan 8.370 nan 0.000 0.452 110 D N 0.504 120.914 120.400 0.016 0.000 2.242 110 D HA -0.230 4.411 4.640 0.002 0.000 0.190 110 D C 2.159 178.470 176.300 0.018 0.000 1.012 110 D CA 2.811 56.820 54.000 0.015 0.000 0.875 110 D CB -0.344 40.463 40.800 0.013 0.000 0.922 110 D HN 0.511 nan 8.370 nan 0.000 0.448 111 S N -0.374 115.338 115.700 0.021 0.000 2.461 111 S HA -0.023 4.448 4.470 0.002 0.000 0.228 111 S C 1.300 175.918 174.600 0.031 0.000 1.005 111 S CA -0.112 58.103 58.200 0.024 0.000 0.942 111 S CB -0.278 62.936 63.200 0.023 0.000 0.776 111 S HN 0.173 nan 8.310 nan 0.000 0.514 112 L N 2.528 123.771 121.223 0.034 0.000 2.506 112 L HA 0.176 4.518 4.340 0.002 0.000 0.281 112 L C 0.871 177.765 176.870 0.040 0.000 1.228 112 L CA 0.021 54.887 54.840 0.043 0.000 0.850 112 L CB 0.250 42.339 42.059 0.050 0.000 1.110 112 L HN 0.540 nan 8.230 nan 0.000 0.496 113 E N 0.000 120.232 120.200 0.053 0.000 2.725 113 E HA 0.000 4.351 4.350 0.002 0.000 0.291 113 E CA 0.000 56.442 56.400 0.070 0.000 0.976 113 E CB 0.000 29.741 29.700 0.068 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440