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 3hhq_1_U DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.610 176.600 0.017 0.000 0.988 7 K CA 0.000 56.298 56.287 0.018 0.000 0.838 7 K CB 0.000 32.510 32.500 0.016 0.000 1.064 8 V N 2.639 122.561 119.914 0.013 0.000 2.532 8 V HA 0.392 4.512 4.120 -0.001 0.000 0.295 8 V C -0.780 175.311 176.094 -0.004 0.000 1.041 8 V CA -0.871 61.432 62.300 0.006 0.000 0.926 8 V CB 1.694 33.520 31.823 0.007 0.000 0.992 8 V HN 0.238 nan 8.190 nan 0.000 0.457 9 L N 5.741 126.945 121.223 -0.033 0.000 2.255 9 L HA 0.465 4.804 4.340 -0.001 0.000 0.289 9 L C -0.051 176.785 176.870 -0.057 0.000 1.046 9 L CA 0.033 54.827 54.840 -0.076 0.000 0.816 9 L CB 0.523 42.456 42.059 -0.210 0.000 1.197 9 L HN 0.536 nan 8.230 nan 0.000 0.427 10 K N 6.453 126.854 120.400 0.001 0.000 2.227 10 K HA 0.517 4.836 4.320 -0.001 0.000 0.280 10 K C -0.930 175.702 176.600 0.053 0.000 1.041 10 K CA -0.503 55.796 56.287 0.020 0.000 0.905 10 K CB 1.395 33.914 32.500 0.032 0.000 1.068 10 K HN 0.467 nan 8.250 nan 0.000 0.470 11 I N 3.163 123.749 120.570 0.027 0.000 2.389 11 I HA 0.171 4.341 4.170 -0.001 0.000 0.288 11 I C -0.260 175.880 176.117 0.040 0.000 0.999 11 I CA -0.423 60.907 61.300 0.051 0.000 1.129 11 I CB 1.576 39.576 38.000 -0.001 0.000 1.288 11 I HN 0.669 nan 8.210 nan 0.000 0.444 12 Q N 7.161 126.991 119.800 0.049 0.000 2.333 12 Q HA 0.517 4.856 4.340 -0.001 0.000 0.265 12 Q C -1.665 174.347 176.000 0.020 0.000 0.989 12 Q CA -0.666 55.147 55.803 0.017 0.000 0.842 12 Q CB 1.696 30.430 28.738 -0.006 0.000 1.262 12 Q HN 0.596 nan 8.270 nan 0.000 0.451 13 L N 5.022 126.252 121.223 0.011 0.000 2.260 13 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 13 L C 1.016 177.886 176.870 0.001 0.000 1.057 13 L CA -0.212 54.634 54.840 0.011 0.000 0.811 13 L CB 0.779 42.840 42.059 0.003 0.000 1.184 13 L HN 0.652 nan 8.230 nan 0.000 0.429 14 R N 1.242 121.742 120.500 0.001 0.000 2.317 14 R HA 0.114 4.454 4.340 -0.001 0.000 0.208 14 R C 0.253 176.549 176.300 -0.006 0.000 0.914 14 R CA 0.104 56.199 56.100 -0.008 0.000 1.060 14 R CB 0.435 30.727 30.300 -0.013 0.000 1.015 14 R HN 0.716 nan 8.270 nan 0.000 0.498 15 S N -2.185 113.514 115.700 -0.003 0.000 2.578 15 S HA 0.374 4.844 4.470 -0.001 0.000 0.272 15 S C 0.163 174.759 174.600 -0.006 0.000 1.145 15 S CA -0.357 57.840 58.200 -0.004 0.000 0.835 15 S CB 1.334 64.533 63.200 -0.001 0.000 1.104 15 S HN -0.013 nan 8.310 nan 0.000 0.458 16 A N 1.616 124.430 122.820 -0.009 0.000 2.131 16 A HA 0.105 4.425 4.320 -0.001 0.000 0.220 16 A C 1.891 179.466 177.584 -0.015 0.000 1.158 16 A CA 1.940 53.969 52.037 -0.013 0.000 0.665 16 A CB -1.092 17.901 19.000 -0.013 0.000 0.795 16 A HN 0.981 nan 8.150 nan 0.000 0.460 17 S N -0.402 115.292 115.700 -0.009 0.000 2.501 17 S HA 0.370 4.840 4.470 -0.001 0.000 0.220 17 S C 1.132 175.731 174.600 -0.002 0.000 0.997 17 S CA 0.262 58.459 58.200 -0.006 0.000 0.919 17 S CB -0.240 62.961 63.200 0.002 0.000 0.778 17 S HN 0.761 nan 8.310 nan 0.000 0.523 18 A N 1.935 124.757 122.820 0.002 0.000 2.445 18 A HA 0.467 4.786 4.320 -0.001 0.000 0.242 18 A C 0.306 177.877 177.584 -0.022 0.000 1.075 18 A CA 0.146 52.191 52.037 0.014 0.000 0.777 18 A CB 0.122 19.137 19.000 0.024 0.000 1.013 18 A HN 0.228 nan 8.150 nan 0.000 0.493 19 T N 1.560 116.101 114.554 -0.021 0.000 2.823 19 T HA 0.416 4.766 4.350 -0.001 0.000 0.279 19 T C -0.101 174.584 174.700 -0.025 0.000 0.998 19 T CA -0.464 61.558 62.100 -0.130 0.000 0.994 19 T CB 1.332 69.907 68.868 -0.489 0.000 0.960 19 T HN 0.454 nan 8.240 nan 0.000 0.448 20 V N 5.933 125.824 119.914 -0.038 0.000 2.493 20 V HA 0.113 4.233 4.120 -0.001 0.000 0.292 20 V C -1.904 174.236 176.094 0.077 0.000 1.016 20 V CA -1.185 61.121 62.300 0.012 0.000 1.097 20 V CB -0.164 31.657 31.823 -0.003 0.000 0.947 20 V HN 0.726 nan 8.190 nan 0.000 0.479 21 P HA 0.203 nan 4.420 nan 0.000 0.264 21 P C -0.170 177.288 177.300 0.263 0.000 1.193 21 P CA 0.238 63.457 63.100 0.198 0.000 0.763 21 P CB 0.397 32.119 31.700 0.036 0.000 0.810 22 T N -0.272 114.489 114.554 0.346 0.000 2.896 22 T HA 0.516 4.865 4.350 -0.001 0.000 0.297 22 T C -0.401 174.404 174.700 0.174 0.000 1.108 22 T CA -1.219 61.061 62.100 0.299 0.000 1.004 22 T CB 1.451 70.428 68.868 0.182 0.000 1.159 22 T HN 0.087 nan 8.240 nan 0.000 0.499 23 K N 0.327 120.727 120.400 -0.000 0.000 2.202 23 K HA 0.457 4.777 4.320 -0.001 0.000 0.264 23 K C 1.546 178.120 176.600 -0.043 0.000 1.010 23 K CA -0.255 55.952 56.287 -0.133 0.000 0.940 23 K CB 0.387 32.713 32.500 -0.290 0.000 0.983 23 K HN 0.820 nan 8.250 nan 0.000 0.475 24 G N 0.474 109.241 108.800 -0.055 0.000 2.534 24 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 24 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 24 G C 0.027 174.910 174.900 -0.028 0.000 1.128 24 G CA 0.433 45.517 45.100 -0.026 0.000 0.784 24 G HN 0.595 nan 8.290 nan 0.000 0.542 25 S N -2.734 112.936 115.700 -0.051 0.000 2.615 25 S HA 0.629 5.098 4.470 -0.001 0.000 0.269 25 S C 0.766 175.327 174.600 -0.064 0.000 1.161 25 S CA 0.035 58.208 58.200 -0.044 0.000 0.817 25 S CB 1.285 64.461 63.200 -0.040 0.000 1.131 25 S HN 0.477 nan 8.310 nan 0.000 0.467 26 A N 0.858 123.648 122.820 -0.050 0.000 2.015 26 A HA 0.095 4.414 4.320 -0.001 0.000 0.219 26 A C 1.815 179.355 177.584 -0.074 0.000 1.163 26 A CA 1.858 53.859 52.037 -0.059 0.000 0.646 26 A CB -1.273 17.705 19.000 -0.036 0.000 0.806 26 A HN 1.412 nan 8.150 nan 0.000 0.448 27 T N -2.746 111.768 114.554 -0.067 0.000 3.145 27 T HA 0.603 4.952 4.350 -0.001 0.000 0.255 27 T C 0.579 175.228 174.700 -0.085 0.000 1.039 27 T CA 0.264 62.323 62.100 -0.069 0.000 0.928 27 T CB -0.319 68.520 68.868 -0.048 0.000 1.029 27 T HN 0.548 nan 8.240 nan 0.000 0.554 28 A N 0.778 123.532 122.820 -0.111 0.000 2.445 28 A HA 0.740 5.059 4.320 -0.001 0.000 0.242 28 A C 1.784 179.275 177.584 -0.156 0.000 1.075 28 A CA 0.021 51.984 52.037 -0.124 0.000 0.777 28 A CB -0.051 18.864 19.000 -0.141 0.000 1.013 28 A HN 0.580 nan 8.150 nan 0.000 0.493 29 A N 2.224 124.969 122.820 -0.124 0.000 1.968 29 A HA 0.387 4.706 4.320 -0.001 0.000 0.217 29 A C 1.269 178.753 177.584 -0.165 0.000 1.169 29 A CA 1.437 53.401 52.037 -0.122 0.000 0.638 29 A CB -0.501 18.452 19.000 -0.078 0.000 0.812 29 A HN 1.528 nan 8.150 nan 0.000 0.446 30 G N -1.936 106.761 108.800 -0.173 0.000 2.448 30 G HA2 0.523 4.482 3.960 -0.001 0.000 0.324 30 G HA3 0.523 4.482 3.960 -0.001 0.000 0.324 30 G C -1.020 173.737 174.900 -0.239 0.000 1.203 30 G CA -0.613 44.399 45.100 -0.147 0.000 0.954 30 G HN 0.132 nan 8.290 nan 0.000 0.480 31 Y N 0.807 121.059 120.300 -0.080 0.000 2.319 31 Y HA 0.175 4.725 4.550 -0.001 0.000 0.328 31 Y C 0.692 176.550 175.900 -0.071 0.000 1.133 31 Y CA -0.456 57.605 58.100 -0.064 0.000 1.265 31 Y CB 0.796 39.206 38.460 -0.082 0.000 1.218 31 Y HN 0.323 nan 8.280 nan 0.000 0.508 32 D N 3.240 123.676 120.400 0.060 0.000 2.425 32 D HA 0.119 4.758 4.640 -0.001 0.000 0.247 32 D C -0.203 176.029 176.300 -0.113 0.000 1.147 32 D CA 0.304 54.233 54.000 -0.118 0.000 0.879 32 D CB 0.858 41.494 40.800 -0.272 0.000 1.179 32 D HN 0.244 nan 8.370 nan 0.000 0.456 33 I N 2.940 123.417 120.570 -0.154 0.000 2.336 33 I HA 0.195 4.364 4.170 -0.001 0.000 0.292 33 I C -0.197 175.837 176.117 -0.139 0.000 0.991 33 I CA -0.619 60.662 61.300 -0.032 0.000 1.227 33 I CB 0.334 38.361 38.000 0.045 0.000 1.366 33 I HN 0.209 nan 8.210 nan 0.000 0.466 34 Y N 3.489 123.822 120.300 0.055 0.000 2.387 34 Y HA 0.586 5.136 4.550 -0.001 0.000 0.336 34 Y C 0.805 176.728 175.900 0.038 0.000 1.067 34 Y CA -0.965 57.161 58.100 0.042 0.000 1.114 34 Y CB 1.492 39.972 38.460 0.033 0.000 1.208 34 Y HN 0.647 nan 8.280 nan 0.000 0.458 35 A N 1.186 124.101 122.820 0.158 0.000 2.488 35 A HA 0.249 4.569 4.320 -0.001 0.000 0.249 35 A C 0.957 178.600 177.584 0.099 0.000 1.083 35 A CA 0.233 52.329 52.037 0.099 0.000 0.768 35 A CB -0.038 18.993 19.000 0.052 0.000 1.017 35 A HN 0.919 nan 8.150 nan 0.000 0.496 36 S N 0.881 116.623 115.700 0.070 0.000 2.556 36 S HA 0.225 4.694 4.470 -0.001 0.000 0.216 36 S C 0.362 174.977 174.600 0.026 0.000 0.970 36 S CA 0.344 58.572 58.200 0.047 0.000 0.912 36 S CB -0.095 63.130 63.200 0.042 0.000 0.790 36 S HN 0.881 nan 8.310 nan 0.000 0.504 37 Q N 0.814 120.627 119.800 0.022 0.000 2.340 37 Q HA 0.332 4.671 4.340 -0.001 0.000 0.276 37 Q C -2.058 173.941 176.000 -0.001 0.000 1.048 37 Q CA -0.716 55.092 55.803 0.008 0.000 0.832 37 Q CB 1.351 30.093 28.738 0.007 0.000 1.373 37 Q HN 0.095 nan 8.270 nan 0.000 0.409 38 D N 2.798 123.191 120.400 -0.011 0.000 2.472 38 D HA 0.307 4.947 4.640 -0.001 0.000 0.237 38 D C -0.375 175.909 176.300 -0.027 0.000 1.141 38 D CA 0.759 54.743 54.000 -0.027 0.000 0.875 38 D CB 0.719 41.502 40.800 -0.030 0.000 1.192 38 D HN 0.568 nan 8.370 nan 0.000 0.450 39 I N -0.173 120.372 120.570 -0.042 0.000 2.828 39 I HA 0.142 4.311 4.170 -0.001 0.000 0.295 39 I C -1.208 174.877 176.117 -0.053 0.000 1.459 39 I CA -0.376 60.904 61.300 -0.033 0.000 1.015 39 I CB 2.089 40.079 38.000 -0.017 0.000 1.345 39 I HN 0.134 nan 8.210 nan 0.000 0.449 40 T N 6.706 121.240 114.554 -0.032 0.000 2.824 40 T HA 0.545 4.894 4.350 -0.001 0.000 0.280 40 T C -0.347 174.367 174.700 0.024 0.000 0.995 40 T CA -0.390 61.697 62.100 -0.023 0.000 1.009 40 T CB 1.132 69.991 68.868 -0.015 0.000 0.955 40 T HN 0.199 nan 8.240 nan 0.000 0.452 41 I N 4.772 125.389 120.570 0.079 0.000 2.304 41 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 41 I C -2.371 173.805 176.117 0.098 0.000 1.018 41 I CA -3.651 57.709 61.300 0.099 0.000 1.260 41 I CB 0.452 38.546 38.000 0.156 0.000 1.390 41 I HN 0.265 nan 8.210 nan 0.000 0.475 42 P HA 0.112 nan 4.420 nan 0.000 0.271 42 P C -0.148 177.193 177.300 0.068 0.000 1.216 42 P CA -0.248 62.889 63.100 0.062 0.000 0.776 42 P CB 0.654 32.384 31.700 0.050 0.000 0.881 43 A N 4.653 127.512 122.820 0.066 0.000 2.584 43 A HA 0.044 4.363 4.320 -0.001 0.000 0.239 43 A C 1.002 178.623 177.584 0.062 0.000 1.043 43 A CA 0.487 52.561 52.037 0.061 0.000 0.756 43 A CB -0.908 18.124 19.000 0.053 0.000 0.963 43 A HN 0.686 nan 8.150 nan 0.000 0.511 44 M N -0.372 119.270 119.600 0.071 0.000 2.856 44 M HA -0.193 4.286 4.480 -0.001 0.000 0.189 44 M C 0.627 176.986 176.300 0.099 0.000 0.612 44 M CA 1.498 56.852 55.300 0.090 0.000 0.673 44 M CB -2.516 30.125 32.600 0.070 0.000 2.440 44 M HN 1.213 nan 8.290 nan 0.000 0.437 45 G N -0.798 108.057 108.800 0.093 0.000 3.252 45 G HA2 0.721 4.680 3.960 -0.001 0.000 0.181 45 G HA3 0.721 4.680 3.960 -0.001 0.000 0.181 45 G C -0.802 174.178 174.900 0.133 0.000 1.187 45 G CA 0.158 45.322 45.100 0.107 0.000 0.886 45 G HN 0.354 nan 8.290 nan 0.000 0.615 46 Q N -1.365 118.494 119.800 0.097 0.000 2.391 46 Q HA 0.559 4.899 4.340 -0.001 0.000 0.279 46 Q C -1.263 174.731 176.000 -0.010 0.000 1.028 46 Q CA -0.787 55.040 55.803 0.040 0.000 0.836 46 Q CB 1.954 30.761 28.738 0.116 0.000 1.414 46 Q HN 0.994 nan 8.270 nan 0.000 0.397 47 G N 1.905 110.666 108.800 -0.064 0.000 2.694 47 G HA2 0.637 4.596 3.960 -0.001 0.000 0.290 47 G HA3 0.637 4.596 3.960 -0.001 0.000 0.290 47 G C -1.244 173.609 174.900 -0.077 0.000 1.386 47 G CA -0.750 44.325 45.100 -0.042 0.000 0.872 47 G HN 0.486 nan 8.290 nan 0.000 0.475 48 M N 1.725 121.296 119.600 -0.048 0.000 2.114 48 M HA 0.285 4.764 4.480 -0.001 0.000 0.332 48 M C -0.534 175.754 176.300 -0.019 0.000 1.014 48 M CA -0.642 54.630 55.300 -0.046 0.000 0.956 48 M CB 1.806 34.385 32.600 -0.035 0.000 1.551 48 M HN 0.136 nan 8.290 nan 0.000 0.427 49 V N 2.896 122.803 119.914 -0.013 0.000 2.455 49 V HA 0.130 4.250 4.120 -0.001 0.000 0.273 49 V C 0.673 176.779 176.094 0.019 0.000 1.045 49 V CA -0.226 62.079 62.300 0.008 0.000 0.976 49 V CB 1.024 32.859 31.823 0.020 0.000 0.993 49 V HN 0.835 nan 8.190 nan 0.000 0.475 50 S N 3.469 119.182 115.700 0.021 0.000 2.562 50 S HA 0.205 4.674 4.470 -0.001 0.000 0.281 50 S C 1.233 175.861 174.600 0.047 0.000 1.333 50 S CA 0.229 58.446 58.200 0.029 0.000 1.052 50 S CB 1.042 64.255 63.200 0.022 0.000 0.884 50 S HN 1.048 nan 8.310 nan 0.000 0.506 51 T N -1.640 112.949 114.554 0.059 0.000 2.958 51 T HA 0.193 4.543 4.350 -0.001 0.000 0.256 51 T C 0.161 174.903 174.700 0.070 0.000 0.983 51 T CA -0.066 62.084 62.100 0.082 0.000 0.924 51 T CB -0.075 68.861 68.868 0.114 0.000 1.136 51 T HN 0.609 nan 8.240 nan 0.000 0.506 52 D N 1.780 122.208 120.400 0.047 0.000 2.882 52 D HA -0.139 4.501 4.640 -0.001 0.000 0.229 52 D C 0.151 176.475 176.300 0.039 0.000 1.167 52 D CA 1.144 55.162 54.000 0.031 0.000 0.759 52 D CB -1.363 39.451 40.800 0.023 0.000 1.088 52 D HN 0.796 nan 8.370 nan 0.000 0.425 53 I N -3.406 117.202 120.570 0.064 0.000 2.693 53 I HA 0.618 4.788 4.170 -0.001 0.000 0.303 53 I C -0.134 176.003 176.117 0.034 0.000 1.025 53 I CA -0.636 60.712 61.300 0.080 0.000 1.086 53 I CB 2.372 40.472 38.000 0.168 0.000 1.268 53 I HN -0.253 nan 8.210 nan 0.000 0.440 54 S N 3.470 119.174 115.700 0.005 0.000 2.568 54 S HA 0.850 5.320 4.470 -0.001 0.000 0.293 54 S C -0.884 173.725 174.600 0.015 0.000 1.089 54 S CA -0.554 57.571 58.200 -0.125 0.000 0.945 54 S CB 1.713 64.808 63.200 -0.176 0.000 1.077 54 S HN 0.663 nan 8.310 nan 0.000 0.485 55 F N -1.355 118.589 119.950 -0.010 0.000 2.645 55 F HA 0.763 5.290 4.527 -0.001 0.000 0.310 55 F C -0.756 175.044 175.800 -0.001 0.000 1.102 55 F CA -0.872 57.118 58.000 -0.017 0.000 0.952 55 F CB 1.290 40.271 39.000 -0.032 0.000 1.326 55 F HN 0.310 nan 8.300 nan 0.000 0.456 56 T N 2.859 117.576 114.554 0.273 0.000 2.842 56 T HA 0.508 4.857 4.350 -0.001 0.000 0.308 56 T C -0.162 174.657 174.700 0.199 0.000 1.041 56 T CA -0.685 61.530 62.100 0.192 0.000 0.964 56 T CB 0.889 69.812 68.868 0.091 0.000 0.972 56 T HN 0.792 nan 8.240 nan 0.000 0.460 57 V N 2.728 122.791 119.914 0.248 0.000 3.096 57 V HA 0.439 4.558 4.120 -0.001 0.000 0.306 57 V C -2.487 173.654 176.094 0.079 0.000 1.088 57 V CA -2.137 60.238 62.300 0.124 0.000 1.129 57 V CB -0.335 31.575 31.823 0.145 0.000 1.014 57 V HN 0.471 nan 8.190 nan 0.000 0.486 58 P HA 0.152 nan 4.420 nan 0.000 0.268 58 P C -0.169 177.161 177.300 0.050 0.000 1.208 58 P CA -0.194 62.928 63.100 0.037 0.000 0.777 58 P CB 0.300 32.014 31.700 0.025 0.000 0.875 59 V N 2.361 122.301 119.914 0.045 0.000 2.720 59 V HA 0.158 4.278 4.120 -0.001 0.000 0.307 59 V C 1.666 177.788 176.094 0.047 0.000 1.071 59 V CA 2.167 64.495 62.300 0.047 0.000 1.199 59 V CB -0.609 31.236 31.823 0.036 0.000 0.900 59 V HN 1.045 nan 8.190 nan 0.000 0.494 60 G N 3.324 112.158 108.800 0.057 0.000 2.143 60 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.249 60 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.249 60 G C 0.209 175.153 174.900 0.073 0.000 0.981 60 G CA 0.514 45.650 45.100 0.059 0.000 0.665 60 G HN 1.372 nan 8.290 nan 0.000 0.528 61 T N -2.188 112.418 114.554 0.086 0.000 2.864 61 T HA 0.817 5.167 4.350 -0.001 0.000 0.289 61 T C -0.462 174.346 174.700 0.180 0.000 1.082 61 T CA -0.239 61.911 62.100 0.084 0.000 1.009 61 T CB 2.655 71.534 68.868 0.018 0.000 1.234 61 T HN 1.572 nan 8.240 nan 0.000 0.526 62 Y N -1.397 118.944 120.300 0.068 0.000 2.634 62 Y HA 0.824 5.374 4.550 -0.001 0.000 0.340 62 Y C -0.142 175.825 175.900 0.112 0.000 1.058 62 Y CA -1.607 56.548 58.100 0.092 0.000 1.081 62 Y CB 0.905 39.410 38.460 0.073 0.000 1.295 62 Y HN 0.964 nan 8.280 nan 0.000 0.487 63 G N 2.154 111.080 108.800 0.210 0.000 2.350 63 G HA2 0.425 4.384 3.960 -0.001 0.000 0.306 63 G HA3 0.425 4.384 3.960 -0.001 0.000 0.306 63 G C -1.076 173.912 174.900 0.147 0.000 1.094 63 G CA -0.971 44.215 45.100 0.144 0.000 0.953 63 G HN 0.802 nan 8.290 nan 0.000 0.420 64 R N 3.502 123.944 120.500 -0.096 0.000 2.229 64 R HA 0.292 4.632 4.340 -0.001 0.000 0.328 64 R C -0.136 176.219 176.300 0.092 0.000 1.009 64 R CA -0.812 55.324 56.100 0.060 0.000 0.864 64 R CB 0.526 30.814 30.300 -0.020 0.000 1.085 64 R HN 0.266 nan 8.270 nan 0.000 0.453 65 I N 4.357 125.013 120.570 0.142 0.000 2.322 65 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 65 I C 0.300 176.462 176.117 0.075 0.000 1.060 65 I CA -0.009 61.355 61.300 0.107 0.000 1.309 65 I CB 0.452 38.519 38.000 0.111 0.000 1.415 65 I HN 0.670 nan 8.210 nan 0.000 0.492 66 A N 9.845 132.695 122.820 0.050 0.000 2.380 66 A HA 0.926 5.245 4.320 -0.001 0.000 0.315 66 A C -2.629 174.968 177.584 0.021 0.000 1.101 66 A CA -1.497 50.563 52.037 0.038 0.000 0.771 66 A CB 1.698 20.713 19.000 0.024 0.000 1.287 66 A HN 0.432 nan 8.150 nan 0.000 0.436 67 P HA 0.264 nan 4.420 nan 0.000 0.274 67 P C -0.862 176.433 177.300 -0.009 0.000 1.231 67 P CA -0.244 62.858 63.100 0.004 0.000 0.790 67 P CB 0.559 32.265 31.700 0.010 0.000 0.951 68 R N 1.045 121.533 120.500 -0.020 0.000 2.340 68 R HA 0.220 4.559 4.340 -0.001 0.000 0.300 68 R C 1.351 177.635 176.300 -0.026 0.000 1.069 68 R CA -0.263 55.822 56.100 -0.025 0.000 0.984 68 R CB 0.183 30.467 30.300 -0.026 0.000 1.003 68 R HN 0.471 nan 8.270 nan 0.000 0.459 69 S N 1.853 117.540 115.700 -0.022 0.000 2.402 69 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 69 S C 1.862 176.448 174.600 -0.023 0.000 1.021 69 S CA 1.340 59.529 58.200 -0.019 0.000 0.974 69 S CB 0.039 63.230 63.200 -0.015 0.000 0.800 69 S HN 0.906 nan 8.310 nan 0.000 0.484 70 G N 1.744 110.532 108.800 -0.021 0.000 2.403 70 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.216 70 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.216 70 G C 1.303 176.181 174.900 -0.038 0.000 1.154 70 G CA 0.235 45.324 45.100 -0.018 0.000 0.784 70 G HN 0.403 nan 8.290 nan 0.000 0.538 71 L N 0.764 121.953 121.223 -0.056 0.000 2.042 71 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 71 L C 3.417 180.178 176.870 -0.182 0.000 1.076 71 L CA 1.210 55.959 54.840 -0.151 0.000 0.749 71 L CB -0.642 41.322 42.059 -0.158 0.000 0.893 71 L HN 0.323 nan 8.230 nan 0.000 0.432 72 A N 0.007 122.764 122.820 -0.105 0.000 1.851 72 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 72 A C 2.332 179.885 177.584 -0.053 0.000 1.195 72 A CA 2.137 54.133 52.037 -0.068 0.000 0.622 72 A CB -0.944 18.040 19.000 -0.027 0.000 0.831 72 A HN 0.187 nan 8.150 nan 0.000 0.444 73 V N -0.408 119.483 119.914 -0.039 0.000 2.358 73 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 73 V C 2.436 178.514 176.094 -0.027 0.000 1.047 73 V CA 2.495 64.781 62.300 -0.023 0.000 1.035 73 V CB -0.570 31.244 31.823 -0.015 0.000 0.658 73 V HN 0.550 nan 8.190 nan 0.000 0.452 74 K N -0.294 120.084 120.400 -0.038 0.000 2.284 74 K HA 0.130 4.450 4.320 -0.001 0.000 0.198 74 K C 1.332 177.904 176.600 -0.047 0.000 1.048 74 K CA 0.590 56.861 56.287 -0.026 0.000 0.987 74 K CB 0.153 32.650 32.500 -0.005 0.000 0.800 74 K HN 0.411 nan 8.250 nan 0.000 0.486 75 N N -0.668 117.959 118.700 -0.122 0.000 2.159 75 N HA 0.065 4.805 4.740 -0.001 0.000 0.217 75 N C 0.272 175.652 175.510 -0.217 0.000 1.223 75 N CA 0.663 53.587 53.050 -0.209 0.000 0.896 75 N CB 1.796 39.978 38.487 -0.507 0.000 1.064 75 N HN 0.213 nan 8.380 nan 0.000 0.518 76 G N 1.740 110.461 108.800 -0.132 0.000 2.225 76 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.267 76 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.267 76 G C 0.004 174.827 174.900 -0.128 0.000 1.024 76 G CA -0.001 45.059 45.100 -0.066 0.000 0.784 76 G HN 0.223 nan 8.290 nan 0.000 0.507 77 I N -0.150 120.286 120.570 -0.222 0.000 2.472 77 I HA 0.565 4.735 4.170 -0.001 0.000 0.290 77 I C 0.402 176.449 176.117 -0.117 0.000 1.016 77 I CA -0.379 60.772 61.300 -0.247 0.000 1.348 77 I CB 1.519 39.279 38.000 -0.399 0.000 1.417 77 I HN 0.386 nan 8.210 nan 0.000 0.521 78 Q N 3.916 123.667 119.800 -0.081 0.000 2.359 78 Q HA 0.427 4.767 4.340 -0.001 0.000 0.274 78 Q C -0.844 175.185 176.000 0.049 0.000 1.074 78 Q CA -0.668 55.167 55.803 0.054 0.000 0.810 78 Q CB 1.874 30.745 28.738 0.222 0.000 1.342 78 Q HN 0.773 nan 8.270 nan 0.000 0.427 79 T N 0.327 114.912 114.554 0.053 0.000 2.897 79 T HA 0.735 5.085 4.350 -0.001 0.000 0.294 79 T C 0.543 175.288 174.700 0.075 0.000 1.004 79 T CA -0.153 61.948 62.100 0.002 0.000 1.106 79 T CB 1.139 70.016 68.868 0.016 0.000 0.949 79 T HN 0.667 nan 8.240 nan 0.000 0.520 80 G N 0.203 108.927 108.800 -0.127 0.000 2.552 80 G HA2 0.655 4.614 3.960 -0.001 0.000 0.318 80 G HA3 0.655 4.614 3.960 -0.001 0.000 0.318 80 G C 0.619 175.531 174.900 0.021 0.000 1.240 80 G CA -0.434 44.685 45.100 0.032 0.000 1.002 80 G HN 1.435 nan 8.290 nan 0.000 0.493 81 A N -0.994 121.873 122.820 0.078 0.000 5.264 81 A HA 0.182 4.501 4.320 -0.001 0.000 0.342 81 A C 2.425 180.035 177.584 0.043 0.000 1.706 81 A CA 3.724 55.782 52.037 0.035 0.000 0.706 81 A CB -1.413 17.574 19.000 -0.021 0.000 1.455 81 A HN 2.921 nan 8.150 nan 0.000 0.402 82 G N -4.209 104.608 108.800 0.028 0.000 2.176 82 G HA2 0.083 4.042 3.960 -0.001 0.000 0.232 82 G HA3 0.083 4.042 3.960 -0.001 0.000 0.232 82 G C 0.369 175.355 174.900 0.142 0.000 0.986 82 G CA 0.740 45.889 45.100 0.081 0.000 0.643 82 G HN 1.957 nan 8.290 nan 0.000 0.522 83 V N 2.115 122.076 119.914 0.079 0.000 2.320 83 V HA 0.486 4.606 4.120 -0.001 0.000 0.265 83 V C 0.547 176.681 176.094 0.066 0.000 1.048 83 V CA -0.527 61.827 62.300 0.091 0.000 0.865 83 V CB 1.448 33.193 31.823 -0.130 0.000 1.043 83 V HN 0.304 nan 8.190 nan 0.000 0.474 84 V N 4.777 124.830 119.914 0.231 0.000 2.334 84 V HA 0.289 4.408 4.120 -0.001 0.000 0.267 84 V C 0.327 176.553 176.094 0.220 0.000 1.040 84 V CA -0.757 61.627 62.300 0.141 0.000 0.866 84 V CB 0.799 32.730 31.823 0.181 0.000 1.019 84 V HN 0.736 nan 8.190 nan 0.000 0.468 85 D N 3.251 123.713 120.400 0.103 0.000 2.382 85 D HA 0.059 4.699 4.640 -0.001 0.000 0.240 85 D C 1.207 177.611 176.300 0.173 0.000 1.146 85 D CA -0.173 53.904 54.000 0.128 0.000 0.897 85 D CB 1.436 42.273 40.800 0.063 0.000 1.197 85 D HN 0.457 nan 8.370 nan 0.000 0.432 86 R N 1.032 121.629 120.500 0.162 0.000 2.159 86 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 86 R C 0.763 177.130 176.300 0.113 0.000 1.131 86 R CA 1.556 57.746 56.100 0.149 0.000 0.982 86 R CB 0.133 30.507 30.300 0.124 0.000 0.868 86 R HN 0.420 nan 8.270 nan 0.000 0.453 87 D N -1.391 119.069 120.400 0.099 0.000 2.342 87 D HA -0.113 4.526 4.640 -0.001 0.000 0.221 87 D C -0.447 175.900 176.300 0.079 0.000 1.101 87 D CA -0.366 53.675 54.000 0.069 0.000 0.837 87 D CB -0.468 40.364 40.800 0.053 0.000 0.938 87 D HN 0.199 nan 8.370 nan 0.000 0.508 88 Y N 2.082 122.359 120.300 -0.039 0.000 2.436 88 Y HA 0.311 4.861 4.550 -0.001 0.000 0.336 88 Y C 1.204 177.036 175.900 -0.113 0.000 1.049 88 Y CA -0.056 57.996 58.100 -0.080 0.000 1.294 88 Y CB 1.135 39.530 38.460 -0.108 0.000 1.179 88 Y HN -0.010 nan 8.280 nan 0.000 0.520 89 T N 1.372 115.559 114.554 -0.612 0.000 3.040 89 T HA 0.364 4.713 4.350 -0.001 0.000 0.266 89 T C 0.862 175.142 174.700 -0.701 0.000 1.005 89 T CA 0.122 61.905 62.100 -0.527 0.000 0.906 89 T CB -0.329 68.382 68.868 -0.262 0.000 1.082 89 T HN 0.730 nan 8.240 nan 0.000 0.531 90 G N 0.891 108.927 108.800 -1.273 0.000 2.653 90 G HA2 0.345 4.305 3.960 -0.001 0.000 0.265 90 G HA3 0.345 4.305 3.960 -0.001 0.000 0.265 90 G C -0.480 174.128 174.900 -0.488 0.000 1.237 90 G CA -0.723 43.917 45.100 -0.768 0.000 0.946 90 G HN 0.547 nan 8.290 nan 0.000 0.522 91 E N -0.902 119.212 120.200 -0.143 0.000 2.417 91 E HA 0.114 4.463 4.350 -0.001 0.000 0.261 91 E C -0.228 176.440 176.600 0.114 0.000 1.000 91 E CA -0.391 55.995 56.400 -0.025 0.000 0.919 91 E CB 0.518 30.221 29.700 0.005 0.000 0.955 91 E HN 0.050 nan 8.360 nan 0.000 0.455 92 V N 6.636 126.591 119.914 0.070 0.000 2.370 92 V HA 0.078 4.197 4.120 -0.001 0.000 0.257 92 V C 0.332 176.476 176.094 0.084 0.000 1.064 92 V CA 0.164 62.518 62.300 0.090 0.000 0.975 92 V CB 0.188 31.987 31.823 -0.039 0.000 1.067 92 V HN 0.597 nan 8.190 nan 0.000 0.485 93 K N 3.302 123.738 120.400 0.061 0.000 2.098 93 K HA 0.667 4.986 4.320 -0.001 0.000 0.258 93 K C -0.808 175.804 176.600 0.019 0.000 0.973 93 K CA -0.719 55.591 56.287 0.037 0.000 0.898 93 K CB 2.163 34.675 32.500 0.020 0.000 1.057 93 K HN 0.405 nan 8.250 nan 0.000 0.447 94 V N 2.788 122.708 119.914 0.011 0.000 2.370 94 V HA 0.171 4.290 4.120 -0.001 0.000 0.283 94 V C -0.224 175.828 176.094 -0.070 0.000 1.023 94 V CA -0.991 61.301 62.300 -0.012 0.000 0.857 94 V CB 1.390 33.219 31.823 0.010 0.000 0.985 94 V HN 0.435 nan 8.190 nan 0.000 0.443 95 V N 6.901 126.739 119.914 -0.128 0.000 2.432 95 V HA 0.373 4.493 4.120 -0.001 0.000 0.271 95 V C 0.013 175.899 176.094 -0.347 0.000 1.046 95 V CA -0.225 61.922 62.300 -0.255 0.000 0.945 95 V CB 0.998 32.631 31.823 -0.316 0.000 0.992 95 V HN 0.615 nan 8.190 nan 0.000 0.471 96 L N 5.613 126.626 121.223 -0.349 0.000 2.333 96 L HA 0.595 4.935 4.340 -0.001 0.000 0.280 96 L C -0.773 175.842 176.870 -0.425 0.000 1.004 96 L CA -0.273 54.376 54.840 -0.318 0.000 0.820 96 L CB 1.680 43.674 42.059 -0.108 0.000 1.247 96 L HN 0.468 nan 8.230 nan 0.000 0.416 97 F N 1.789 121.652 119.950 -0.146 0.000 2.408 97 F HA 0.308 4.835 4.527 -0.000 0.000 0.344 97 F C 0.581 176.128 175.800 -0.421 0.000 1.112 97 F CA -0.561 57.279 58.000 -0.267 0.000 1.096 97 F CB 1.207 40.012 39.000 -0.326 0.000 1.129 97 F HN 0.422 nan 8.300 nan 0.000 0.486 98 N N 2.375 120.997 118.700 -0.130 0.000 2.546 98 N HA 0.166 4.906 4.740 -0.001 0.000 0.238 98 N C -0.233 175.212 175.510 -0.109 0.000 0.984 98 N CA -0.378 52.585 53.050 -0.144 0.000 0.935 98 N CB 0.184 38.660 38.487 -0.019 0.000 1.122 98 N HN 0.601 nan 8.380 nan 0.000 0.510 99 H N -0.165 118.925 119.070 0.034 0.000 2.526 99 H HA 0.134 4.689 4.556 -0.001 0.000 0.274 99 H C 0.773 176.103 175.328 0.003 0.000 0.999 99 H CA -0.225 55.833 56.048 0.017 0.000 1.157 99 H CB 0.534 30.296 29.762 0.001 0.000 1.407 99 H HN 0.529 nan 8.280 nan 0.000 0.568 100 S N -0.040 115.703 115.700 0.073 0.000 2.713 100 S HA 0.071 4.541 4.470 -0.001 0.000 0.277 100 S C 1.104 175.734 174.600 0.050 0.000 1.168 100 S CA -0.869 57.360 58.200 0.048 0.000 0.994 100 S CB 1.370 64.579 63.200 0.016 0.000 1.054 100 S HN 0.167 nan 8.310 nan 0.000 0.555 101 Q N -0.302 119.523 119.800 0.041 0.000 2.365 101 Q HA 0.253 4.593 4.340 -0.001 0.000 0.203 101 Q C -0.302 175.724 176.000 0.044 0.000 0.929 101 Q CA 0.401 56.228 55.803 0.040 0.000 0.948 101 Q CB -0.206 28.551 28.738 0.032 0.000 1.043 101 Q HN 0.512 nan 8.270 nan 0.000 0.505 102 R N 0.883 121.413 120.500 0.052 0.000 2.494 102 R HA 0.240 4.579 4.340 -0.001 0.000 0.305 102 R C -0.783 175.571 176.300 0.091 0.000 0.959 102 R CA -0.614 55.525 56.100 0.066 0.000 0.864 102 R CB 1.172 31.516 30.300 0.072 0.000 1.159 102 R HN -0.070 nan 8.270 nan 0.000 0.446 103 D N 2.042 122.494 120.400 0.087 0.000 2.488 103 D HA -0.079 4.560 4.640 -0.001 0.000 0.238 103 D C -0.775 175.630 176.300 0.175 0.000 1.138 103 D CA 0.670 54.733 54.000 0.105 0.000 0.873 103 D CB 0.429 41.266 40.800 0.063 0.000 1.183 103 D HN 0.323 nan 8.370 nan 0.000 0.458 104 F N 1.542 121.492 119.950 -0.000 0.000 2.332 104 F HA 0.449 4.976 4.527 -0.001 0.000 0.368 104 F C -0.054 175.743 175.800 -0.004 0.000 1.110 104 F CA -0.898 57.100 58.000 -0.004 0.000 1.087 104 F CB 0.708 39.702 39.000 -0.010 0.000 1.235 104 F HN 0.310 nan 8.300 nan 0.000 0.470 105 A N 7.555 130.128 122.820 -0.411 0.000 2.366 105 A HA 0.625 4.945 4.320 -0.001 0.000 0.272 105 A C -0.654 176.572 177.584 -0.597 0.000 1.135 105 A CA -0.305 51.506 52.037 -0.375 0.000 0.804 105 A CB 0.246 19.115 19.000 -0.218 0.000 1.064 105 A HN 0.798 nan 8.150 nan 0.000 0.499 106 I N 2.525 122.874 120.570 -0.367 0.000 2.509 106 I HA 0.337 4.507 4.170 -0.001 0.000 0.293 106 I C -0.248 175.780 176.117 -0.149 0.000 1.020 106 I CA -0.767 60.355 61.300 -0.296 0.000 1.088 106 I CB 2.156 40.033 38.000 -0.205 0.000 1.267 106 I HN 0.506 nan 8.210 nan 0.000 0.430 107 K N 4.828 125.164 120.400 -0.106 0.000 2.156 107 K HA 0.348 4.668 4.320 -0.001 0.000 0.254 107 K C -0.446 176.145 176.600 -0.014 0.000 0.950 107 K CA -0.984 55.272 56.287 -0.052 0.000 0.849 107 K CB 1.881 34.354 32.500 -0.044 0.000 1.100 107 K HN 0.483 nan 8.250 nan 0.000 0.434 108 K N 0.281 120.679 120.400 -0.003 0.000 2.548 108 K HA -0.156 4.163 4.320 -0.001 0.000 0.277 108 K C 0.750 177.374 176.600 0.039 0.000 1.001 108 K CA 1.758 58.057 56.287 0.020 0.000 1.102 108 K CB -0.138 32.367 32.500 0.010 0.000 0.848 108 K HN 0.834 nan 8.250 nan 0.000 0.487 109 G N 3.011 111.862 108.800 0.085 0.000 2.217 109 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.246 109 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.246 109 G C -0.372 174.662 174.900 0.224 0.000 0.990 109 G CA 0.212 45.393 45.100 0.135 0.000 0.627 109 G HN 0.720 nan 8.290 nan 0.000 0.522 110 D N 0.956 121.435 120.400 0.132 0.000 2.341 110 D HA 0.464 5.103 4.640 -0.001 0.000 0.245 110 D C 1.030 177.367 176.300 0.061 0.000 1.106 110 D CA -0.092 53.962 54.000 0.090 0.000 0.905 110 D CB 0.510 41.318 40.800 0.013 0.000 1.202 110 D HN 0.393 nan 8.370 nan 0.000 0.426 111 R N 0.882 121.351 120.500 -0.052 0.000 2.390 111 R HA 0.258 4.597 4.340 -0.001 0.000 0.291 111 R C 0.844 177.101 176.300 -0.070 0.000 1.070 111 R CA -0.410 55.546 56.100 -0.240 0.000 1.014 111 R CB 1.075 31.167 30.300 -0.348 0.000 1.007 111 R HN 0.313 nan 8.270 nan 0.000 0.466 112 V N -1.842 118.038 119.914 -0.057 0.000 3.539 112 V HA 0.537 4.657 4.120 -0.001 0.000 0.262 112 V C 0.404 176.505 176.094 0.012 0.000 1.381 112 V CA 0.601 62.920 62.300 0.032 0.000 1.060 112 V CB 0.359 32.216 31.823 0.058 0.000 0.842 112 V HN 0.759 nan 8.190 nan 0.000 0.445 113 A N 0.789 123.594 122.820 -0.025 0.000 2.588 113 A HA 0.825 5.145 4.320 -0.001 0.000 0.309 113 A C -1.632 175.933 177.584 -0.033 0.000 1.173 113 A CA -0.198 51.831 52.037 -0.014 0.000 0.631 113 A CB 1.137 20.145 19.000 0.013 0.000 1.364 113 A HN 0.695 nan 8.150 nan 0.000 0.526 114 Q N -0.421 119.375 119.800 -0.007 0.000 2.377 114 Q HA 0.707 5.047 4.340 -0.001 0.000 0.279 114 Q C -1.895 174.121 176.000 0.026 0.000 1.049 114 Q CA -0.806 54.996 55.803 -0.003 0.000 0.825 114 Q CB 1.906 30.630 28.738 -0.023 0.000 1.401 114 Q HN 1.023 nan 8.270 nan 0.000 0.404 115 L N 2.937 124.189 121.223 0.049 0.000 2.296 115 L HA 0.620 4.960 4.340 -0.001 0.000 0.286 115 L C -1.593 175.314 176.870 0.062 0.000 1.023 115 L CA -0.510 54.349 54.840 0.032 0.000 0.812 115 L CB 1.256 43.267 42.059 -0.081 0.000 1.223 115 L HN 0.764 nan 8.230 nan 0.000 0.421 116 I N 5.912 126.476 120.570 -0.010 0.000 2.433 116 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 116 I C -0.592 175.465 176.117 -0.101 0.000 1.001 116 I CA -0.708 60.569 61.300 -0.037 0.000 1.119 116 I CB 1.843 39.803 38.000 -0.067 0.000 1.289 116 I HN 0.480 nan 8.210 nan 0.000 0.438 117 L N 6.262 127.452 121.223 -0.055 0.000 2.356 117 L HA 0.252 4.591 4.340 -0.001 0.000 0.282 117 L C 0.188 176.970 176.870 -0.147 0.000 1.132 117 L CA -0.285 54.496 54.840 -0.098 0.000 0.923 117 L CB -0.415 41.636 42.059 -0.012 0.000 1.278 117 L HN 0.491 nan 8.230 nan 0.000 0.436 118 E N 3.674 123.686 120.200 -0.314 0.000 2.259 118 E HA 0.201 4.550 4.350 -0.001 0.000 0.281 118 E C -0.311 176.213 176.600 -0.126 0.000 1.037 118 E CA -0.285 55.951 56.400 -0.273 0.000 0.854 118 E CB 1.488 30.852 29.700 -0.561 0.000 1.051 118 E HN 0.379 nan 8.360 nan 0.000 0.409 119 K N 3.005 123.388 120.400 -0.030 0.000 2.270 119 K HA 0.408 4.727 4.320 -0.001 0.000 0.276 119 K C 0.461 177.106 176.600 0.076 0.000 1.023 119 K CA -0.113 56.189 56.287 0.025 0.000 0.955 119 K CB 0.643 33.155 32.500 0.019 0.000 0.975 119 K HN 0.479 nan 8.250 nan 0.000 0.471 120 I N -2.288 118.341 120.570 0.099 0.000 3.095 120 I HA 0.354 4.524 4.170 -0.001 0.000 0.310 120 I C -0.782 175.381 176.117 0.077 0.000 1.196 120 I CA -1.415 59.955 61.300 0.116 0.000 0.985 120 I CB 1.821 39.930 38.000 0.183 0.000 1.250 120 I HN 0.093 nan 8.210 nan 0.000 0.446 121 V N 3.633 123.584 119.914 0.061 0.000 2.372 121 V HA 0.133 4.253 4.120 -0.001 0.000 0.261 121 V C 0.247 176.368 176.094 0.044 0.000 1.055 121 V CA 0.033 62.360 62.300 0.044 0.000 0.930 121 V CB 0.459 32.302 31.823 0.033 0.000 1.031 121 V HN 0.922 nan 8.190 nan 0.000 0.479 122 D N 2.802 123.229 120.400 0.045 0.000 2.369 122 D HA -0.000 4.639 4.640 -0.001 0.000 0.211 122 D C 0.432 176.750 176.300 0.030 0.000 1.077 122 D CA -0.015 54.011 54.000 0.042 0.000 0.842 122 D CB 0.399 41.232 40.800 0.055 0.000 0.947 122 D HN 0.642 nan 8.370 nan 0.000 0.509 123 D N 0.165 120.581 120.400 0.026 0.000 2.804 123 D HA 0.300 4.940 4.640 -0.001 0.000 0.308 123 D C 0.256 176.566 176.300 0.017 0.000 1.371 123 D CA -0.754 53.258 54.000 0.020 0.000 0.823 123 D CB -0.215 40.597 40.800 0.020 0.000 1.126 123 D HN 0.164 nan 8.370 nan 0.000 0.467 124 A N 0.542 123.372 122.820 0.016 0.000 2.520 124 A HA 0.237 4.557 4.320 -0.001 0.000 0.235 124 A C 0.476 178.066 177.584 0.010 0.000 1.065 124 A CA -0.015 52.030 52.037 0.013 0.000 0.764 124 A CB 0.391 19.398 19.000 0.012 0.000 1.002 124 A HN 0.215 nan 8.150 nan 0.000 0.502 125 Q N 1.085 120.890 119.800 0.009 0.000 2.290 125 Q HA 0.377 4.716 4.340 -0.001 0.000 0.259 125 Q C -0.726 175.277 176.000 0.005 0.000 0.941 125 Q CA -0.122 55.685 55.803 0.007 0.000 0.912 125 Q CB 1.797 30.539 28.738 0.007 0.000 1.244 125 Q HN 0.686 nan 8.270 nan 0.000 0.441 126 I N 2.762 123.335 120.570 0.004 0.000 2.371 126 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 126 I C -0.327 175.791 176.117 0.003 0.000 1.028 126 I CA -0.421 60.881 61.300 0.003 0.000 1.345 126 I CB 1.058 39.059 38.000 0.002 0.000 1.407 126 I HN 0.171 nan 8.210 nan 0.000 0.501 127 V N 7.774 127.690 119.914 0.003 0.000 2.487 127 V HA 0.317 4.437 4.120 -0.001 0.000 0.298 127 V C -0.145 175.950 176.094 0.002 0.000 1.028 127 V CA -0.658 61.644 62.300 0.002 0.000 0.860 127 V CB 2.229 34.053 31.823 0.003 0.000 0.991 127 V HN 0.333 nan 8.190 nan 0.000 0.427 128 V N 6.192 126.107 119.914 0.001 0.000 2.407 128 V HA 0.566 4.685 4.120 -0.001 0.000 0.278 128 V C -0.053 176.042 176.094 0.001 0.000 1.037 128 V CA -0.342 61.958 62.300 0.001 0.000 0.900 128 V CB 1.685 33.508 31.823 0.000 0.000 0.983 128 V HN 0.734 nan 8.190 nan 0.000 0.459 129 V N 1.126 121.041 119.914 0.001 0.000 2.960 129 V HA 0.630 4.750 4.120 -0.001 0.000 0.315 129 V C 0.544 176.638 176.094 0.000 0.000 1.087 129 V CA -0.665 61.635 62.300 0.001 0.000 0.982 129 V CB 2.015 33.838 31.823 0.001 0.000 1.039 129 V HN 0.573 nan 8.190 nan 0.000 0.437 130 D N 1.568 121.968 120.400 0.000 0.000 2.144 130 D HA 0.037 4.677 4.640 -0.001 0.000 0.200 130 D C 1.044 177.344 176.300 0.000 0.000 0.978 130 D CA 2.073 56.073 54.000 0.000 0.000 0.833 130 D CB 0.211 41.011 40.800 0.000 0.000 0.961 130 D HN 0.972 nan 8.370 nan 0.000 0.470 131 S N -1.680 114.021 115.700 0.000 0.000 2.570 131 S HA 0.362 4.831 4.470 -0.001 0.000 0.270 131 S C 0.232 174.832 174.600 0.001 0.000 1.149 131 S CA -0.834 57.366 58.200 0.000 0.000 0.837 131 S CB 0.749 63.949 63.200 0.000 0.000 1.124 131 S HN -0.020 nan 8.310 nan 0.000 0.465 132 L N 0.067 121.291 121.223 0.000 0.000 2.492 132 L HA 0.336 4.676 4.340 -0.001 0.000 0.223 132 L C 1.094 177.964 176.870 0.001 0.000 1.132 132 L CA 0.629 55.470 54.840 0.001 0.000 0.850 132 L CB -0.344 41.716 42.059 0.001 0.000 0.966 132 L HN 0.731 nan 8.230 nan 0.000 0.454 133 E N 0.000 120.200 120.200 0.001 0.000 2.725 133 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 133 E CA 0.000 56.400 56.400 0.001 0.000 0.976 133 E CB 0.000 29.700 29.700 0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440