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 3hux_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 3.670 124.084 120.400 0.022 0.000 2.205 2 K HA 0.784 5.104 4.320 0.000 0.000 0.279 2 K C -0.589 176.023 176.600 0.019 0.000 1.027 2 K CA -0.490 55.810 56.287 0.021 0.000 0.932 2 K CB 1.409 33.919 32.500 0.016 0.000 1.032 2 K HN 0.568 nan 8.250 nan 0.000 0.466 3 V N -1.124 118.802 119.914 0.021 0.000 3.159 3 V HA 0.597 4.717 4.120 0.000 0.000 0.308 3 V C -0.436 175.666 176.094 0.013 0.000 1.190 3 V CA -1.263 61.046 62.300 0.014 0.000 1.037 3 V CB 1.842 33.674 31.823 0.014 0.000 1.060 3 V HN 0.599 nan 8.190 nan 0.000 0.437 4 I N 2.328 122.901 120.570 0.005 0.000 2.362 4 I HA 0.480 4.650 4.170 0.000 0.000 0.289 4 I C -0.588 175.529 176.117 -0.000 0.000 0.994 4 I CA -0.542 60.761 61.300 0.004 0.000 1.158 4 I CB 1.549 39.549 38.000 0.001 0.000 1.315 4 I HN 0.467 nan 8.210 nan 0.000 0.451 5 L N 6.295 127.521 121.223 0.005 0.000 2.453 5 L HA 0.264 4.604 4.340 0.000 0.000 0.261 5 L C 0.910 177.777 176.870 -0.005 0.000 1.179 5 L CA 0.358 55.199 54.840 0.001 0.000 0.813 5 L CB 0.446 42.513 42.059 0.014 0.000 1.110 5 L HN 0.596 nan 8.230 nan 0.000 0.466 6 L N -0.613 120.602 121.223 -0.012 0.000 2.653 6 L HA 0.295 4.635 4.340 0.000 0.000 0.230 6 L C 0.151 177.015 176.870 -0.011 0.000 1.055 6 L CA 0.034 54.866 54.840 -0.013 0.000 0.880 6 L CB 0.332 42.377 42.059 -0.023 0.000 1.195 6 L HN 0.597 nan 8.230 nan 0.000 0.492 7 E N 2.215 122.408 120.200 -0.012 0.000 2.187 7 E HA 0.327 4.677 4.350 0.000 0.000 0.268 7 E C -2.524 174.079 176.600 0.006 0.000 0.896 7 E CA -2.782 53.614 56.400 -0.007 0.000 0.766 7 E CB 1.497 31.188 29.700 -0.016 0.000 1.142 7 E HN -0.169 nan 8.360 nan 0.000 0.408 8 P HA 0.046 nan 4.420 nan 0.000 0.266 8 P C -0.669 176.651 177.300 0.033 0.000 1.195 8 P CA 0.213 63.326 63.100 0.021 0.000 0.768 8 P CB 0.604 32.314 31.700 0.017 0.000 0.838 9 L N 0.962 122.212 121.223 0.045 0.000 2.393 9 L HA 0.373 4.713 4.340 0.000 0.000 0.260 9 L C 0.432 177.339 176.870 0.061 0.000 1.002 9 L CA -1.119 53.761 54.840 0.066 0.000 0.818 9 L CB 2.451 44.569 42.059 0.099 0.000 1.369 9 L HN 0.333 nan 8.230 nan 0.000 0.412 10 E N 1.561 121.800 120.200 0.064 0.000 2.338 10 E HA 0.059 4.409 4.350 0.000 0.000 0.272 10 E C 0.171 176.799 176.600 0.048 0.000 1.029 10 E CA 0.485 56.914 56.400 0.047 0.000 0.872 10 E CB 0.845 30.569 29.700 0.039 0.000 1.015 10 E HN 0.680 nan 8.360 nan 0.000 0.417 11 N N 1.524 120.244 118.700 0.032 0.000 2.967 11 N HA -0.232 4.508 4.740 0.000 0.000 0.212 11 N C -0.797 174.733 175.510 0.035 0.000 0.884 11 N CA 1.664 54.728 53.050 0.025 0.000 1.030 11 N CB -1.217 37.279 38.487 0.015 0.000 1.018 11 N HN 0.479 nan 8.380 nan 0.000 0.596 12 L N -4.687 116.565 121.223 0.048 0.000 2.847 12 L HA 0.759 5.099 4.340 0.000 0.000 0.243 12 L C 0.113 177.014 176.870 0.052 0.000 0.978 12 L CA -0.446 54.425 54.840 0.051 0.000 1.030 12 L CB 1.093 43.194 42.059 0.071 0.000 1.351 12 L HN 0.034 nan 8.230 nan 0.000 0.512 13 G N 0.314 109.137 108.800 0.038 0.000 3.212 13 G HA2 0.665 4.625 3.960 0.000 0.000 0.188 13 G HA3 0.665 4.625 3.960 0.000 0.000 0.188 13 G C -1.130 173.785 174.900 0.025 0.000 1.254 13 G CA -0.540 44.580 45.100 0.033 0.000 0.957 13 G HN 0.605 nan 8.290 nan 0.000 0.596 14 D N -0.102 120.310 120.400 0.020 0.000 5.864 14 D HA -0.131 4.509 4.640 0.000 0.000 0.244 14 D C 1.175 177.484 176.300 0.014 0.000 1.511 14 D CA 0.840 54.849 54.000 0.015 0.000 1.451 14 D CB -1.081 39.728 40.800 0.014 0.000 0.732 14 D HN 0.972 nan 8.370 nan 0.000 0.394 15 V N 0.984 120.904 119.914 0.011 0.000 4.222 15 V HA 0.218 4.338 4.120 0.000 0.000 0.300 15 V C 1.971 178.069 176.094 0.008 0.000 1.026 15 V CA 0.819 63.123 62.300 0.007 0.000 1.123 15 V CB -0.418 31.407 31.823 0.004 0.000 1.165 15 V HN 1.518 nan 8.190 nan 0.000 0.468 16 G N -0.075 108.728 108.800 0.005 0.000 2.483 16 G HA2 -0.314 3.646 3.960 0.000 0.000 0.309 16 G HA3 -0.314 3.646 3.960 0.000 0.000 0.309 16 G C 0.209 175.113 174.900 0.007 0.000 0.908 16 G CA 1.473 46.576 45.100 0.005 0.000 0.943 16 G HN 1.196 nan 8.290 nan 0.000 0.511 17 Q N -1.723 118.083 119.800 0.010 0.000 2.306 17 Q HA 0.656 4.996 4.340 0.000 0.000 0.269 17 Q C -0.631 175.377 176.000 0.014 0.000 1.053 17 Q CA -0.923 54.887 55.803 0.013 0.000 0.879 17 Q CB 2.042 30.790 28.738 0.016 0.000 1.344 17 Q HN 0.141 nan 8.270 nan 0.000 0.464 18 V N 2.497 122.420 119.914 0.015 0.000 2.383 18 V HA 0.289 4.409 4.120 0.000 0.000 0.264 18 V C -0.588 175.519 176.094 0.021 0.000 1.001 18 V CA -0.486 61.824 62.300 0.017 0.000 0.828 18 V CB 1.135 32.966 31.823 0.013 0.000 1.069 18 V HN 0.519 nan 8.190 nan 0.000 0.451 19 V N 3.393 123.324 119.914 0.028 0.000 2.975 19 V HA 0.688 4.808 4.120 0.000 0.000 0.318 19 V C -0.694 175.423 176.094 0.038 0.000 1.077 19 V CA -0.364 61.956 62.300 0.033 0.000 1.000 19 V CB 2.327 34.175 31.823 0.040 0.000 1.066 19 V HN 0.905 nan 8.190 nan 0.000 0.452 20 D N 3.340 123.763 120.400 0.038 0.000 2.217 20 D HA 0.587 5.227 4.640 0.000 0.000 0.248 20 D C -0.540 175.795 176.300 0.058 0.000 1.008 20 D CA -0.168 53.857 54.000 0.042 0.000 0.914 20 D CB 1.904 42.722 40.800 0.031 0.000 1.182 20 D HN 0.671 nan 8.370 nan 0.000 0.451 21 V N -1.745 118.211 119.914 0.071 0.000 3.181 21 V HA 0.576 4.696 4.120 0.000 0.000 0.308 21 V C -0.402 175.742 176.094 0.083 0.000 1.214 21 V CA -1.348 61.011 62.300 0.100 0.000 1.053 21 V CB 1.214 33.148 31.823 0.185 0.000 1.069 21 V HN 0.504 nan 8.190 nan 0.000 0.441 22 K N 1.565 122.016 120.400 0.085 0.000 2.350 22 K HA 0.328 4.648 4.320 0.000 0.000 0.279 22 K C -1.917 174.735 176.600 0.086 0.000 1.027 22 K CA -1.111 55.214 56.287 0.065 0.000 0.969 22 K CB 0.836 33.361 32.500 0.041 0.000 0.954 22 K HN 0.465 nan 8.250 nan 0.000 0.474 23 P HA -0.336 nan 4.420 nan 0.000 0.225 23 P C 1.283 178.628 177.300 0.074 0.000 1.154 23 P CA 1.927 65.061 63.100 0.056 0.000 0.933 23 P CB 0.022 31.745 31.700 0.039 0.000 0.790 24 G N -1.666 107.183 108.800 0.082 0.000 2.587 24 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 24 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 24 G C 1.482 176.479 174.900 0.161 0.000 1.240 24 G CA 1.128 46.288 45.100 0.100 0.000 0.794 24 G HN 0.301 nan 8.290 nan 0.000 0.580 25 Y N 1.786 122.102 120.300 0.027 0.000 2.271 25 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 25 Y C 2.914 178.887 175.900 0.122 0.000 1.189 25 Y CA 1.257 59.385 58.100 0.048 0.000 1.229 25 Y CB 0.063 38.529 38.460 0.008 0.000 0.973 25 Y HN 0.284 nan 8.280 nan 0.000 0.537 26 A N -0.279 122.597 122.820 0.093 0.000 1.887 26 A HA -0.028 4.292 4.320 0.000 0.000 0.212 26 A C 2.185 179.771 177.584 0.003 0.000 1.198 26 A CA 0.815 52.854 52.037 0.005 0.000 0.628 26 A CB -0.406 18.614 19.000 0.033 0.000 0.847 26 A HN 0.380 nan 8.150 nan 0.000 0.449 27 R N -0.261 120.259 120.500 0.034 0.000 2.073 27 R HA -0.018 4.322 4.340 0.000 0.000 0.229 27 R C 0.084 176.403 176.300 0.031 0.000 1.120 27 R CA 1.258 57.373 56.100 0.026 0.000 0.967 27 R CB -0.029 30.291 30.300 0.033 0.000 0.862 27 R HN 0.407 nan 8.270 nan 0.000 0.436 28 N N -0.959 117.780 118.700 0.066 0.000 2.389 28 N HA 0.055 4.795 4.740 0.000 0.000 0.260 28 N C -0.630 174.978 175.510 0.164 0.000 1.191 28 N CA 0.164 53.267 53.050 0.088 0.000 0.885 28 N CB 0.969 39.513 38.487 0.096 0.000 1.162 28 N HN 0.241 nan 8.380 nan 0.000 0.512 29 Y N -0.531 119.709 120.300 -0.099 0.000 2.667 29 Y HA 0.185 4.735 4.550 -0.000 0.000 0.106 29 Y C 0.694 176.443 175.900 -0.252 0.000 0.969 29 Y CA -0.170 57.824 58.100 -0.177 0.000 1.848 29 Y CB -0.269 38.035 38.460 -0.261 0.000 1.181 29 Y HN -0.138 nan 8.280 nan 0.000 0.198 30 L N 1.389 122.457 121.223 -0.258 0.000 2.651 30 L HA -0.152 4.188 4.340 0.000 0.000 0.236 30 L C 1.142 177.898 176.870 -0.190 0.000 1.173 30 L CA 1.066 55.734 54.840 -0.287 0.000 0.843 30 L CB -0.359 41.542 42.059 -0.263 0.000 0.964 30 L HN 0.391 nan 8.230 nan 0.000 0.454 31 L N -1.147 119.986 121.223 -0.151 0.000 2.614 31 L HA 0.179 4.519 4.340 0.000 0.000 0.185 31 L C -0.500 176.305 176.870 -0.108 0.000 1.098 31 L CA 0.827 55.605 54.840 -0.103 0.000 0.852 31 L CB -1.180 40.844 42.059 -0.058 0.000 1.213 31 L HN -0.088 nan 8.230 nan 0.000 0.491 32 P HA -0.159 nan 4.420 nan 0.000 0.215 32 P C 1.407 178.633 177.300 -0.124 0.000 1.157 32 P CA 1.576 64.622 63.100 -0.091 0.000 0.874 32 P CB 0.034 31.693 31.700 -0.069 0.000 0.790 33 R N -2.097 118.281 120.500 -0.203 0.000 2.073 33 R HA 0.035 4.375 4.340 0.000 0.000 0.234 33 R C 1.609 177.810 176.300 -0.166 0.000 1.134 33 R CA 1.569 57.534 56.100 -0.225 0.000 0.952 33 R CB -0.761 29.299 30.300 -0.400 0.000 0.850 33 R HN 0.287 nan 8.270 nan 0.000 0.433 34 G N -0.574 108.127 108.800 -0.164 0.000 2.164 34 G HA2 -0.160 3.800 3.960 0.000 0.000 0.154 34 G HA3 -0.160 3.800 3.960 0.000 0.000 0.154 34 G C 0.563 175.397 174.900 -0.110 0.000 1.014 34 G CA -0.248 44.785 45.100 -0.113 0.000 0.683 34 G HN 0.154 nan 8.290 nan 0.000 0.500 35 L N -0.099 121.033 121.223 -0.152 0.000 2.552 35 L HA 0.544 4.884 4.340 0.000 0.000 0.227 35 L C 1.362 178.185 176.870 -0.080 0.000 1.146 35 L CA 1.194 55.964 54.840 -0.118 0.000 0.858 35 L CB -0.355 41.609 42.059 -0.159 0.000 0.969 35 L HN 0.744 nan 8.230 nan 0.000 0.451 36 A N -1.255 121.515 122.820 -0.082 0.000 2.438 36 A HA 0.721 5.041 4.320 0.000 0.000 0.301 36 A C -1.500 176.056 177.584 -0.047 0.000 1.101 36 A CA -0.443 51.563 52.037 -0.052 0.000 0.621 36 A CB 1.313 20.287 19.000 -0.043 0.000 1.350 36 A HN -0.249 nan 8.150 nan 0.000 0.496 37 V N 0.022 119.918 119.914 -0.029 0.000 3.049 37 V HA 0.522 4.642 4.120 0.000 0.000 0.309 37 V C -1.369 174.718 176.094 -0.012 0.000 1.148 37 V CA -0.704 61.582 62.300 -0.023 0.000 0.990 37 V CB 1.935 33.747 31.823 -0.019 0.000 1.039 37 V HN 1.047 nan 8.190 nan 0.000 0.430 38 L N 1.973 123.191 121.223 -0.009 0.000 2.367 38 L HA 0.614 4.954 4.340 0.000 0.000 0.275 38 L C 0.982 177.852 176.870 0.000 0.000 1.129 38 L CA -0.099 54.740 54.840 -0.002 0.000 0.839 38 L CB -0.594 41.465 42.059 -0.000 0.000 1.133 38 L HN 0.709 nan 8.230 nan 0.000 0.453 39 A N 2.022 124.844 122.820 0.004 0.000 3.065 39 A HA 0.288 4.608 4.320 0.000 0.000 0.262 39 A C 1.036 178.622 177.584 0.004 0.000 1.901 39 A CA 0.203 52.243 52.037 0.004 0.000 1.475 39 A CB -1.844 17.161 19.000 0.008 0.000 0.984 39 A HN 0.884 nan 8.150 nan 0.000 0.618 40 T N -2.268 112.287 114.554 0.002 0.000 2.882 40 T HA 0.249 4.599 4.350 0.000 0.000 0.287 40 T C 0.952 175.653 174.700 0.002 0.000 1.014 40 T CA -0.321 61.780 62.100 0.002 0.000 1.049 40 T CB 0.882 69.750 68.868 0.000 0.000 1.001 40 T HN 0.474 nan 8.240 nan 0.000 0.525 41 E N 1.400 121.601 120.200 0.002 0.000 2.045 41 E HA -0.236 4.114 4.350 0.000 0.000 0.212 41 E C 2.241 178.841 176.600 0.001 0.000 1.039 41 E CA 1.734 58.135 56.400 0.002 0.000 0.860 41 E CB -1.153 28.548 29.700 0.002 0.000 0.776 41 E HN 0.810 nan 8.360 nan 0.000 0.467 42 S N 1.357 117.057 115.700 0.000 0.000 2.402 42 S HA -0.307 4.163 4.470 0.000 0.000 0.281 42 S C 1.711 176.311 174.600 -0.001 0.000 1.097 42 S CA 2.254 60.453 58.200 -0.001 0.000 1.368 42 S CB -0.446 62.753 63.200 -0.001 0.000 1.255 42 S HN 0.268 nan 8.310 nan 0.000 0.450 43 N N 1.422 120.121 118.700 -0.002 0.000 2.039 43 N HA -0.093 4.647 4.740 0.000 0.000 0.193 43 N C 1.808 177.318 175.510 -0.001 0.000 1.044 43 N CA 1.394 54.442 53.050 -0.003 0.000 0.847 43 N CB -1.051 37.434 38.487 -0.004 0.000 1.030 43 N HN 0.385 nan 8.380 nan 0.000 0.422 44 L N 2.135 123.358 121.223 0.000 0.000 2.054 44 L HA -0.303 4.037 4.340 0.000 0.000 0.240 44 L C 2.198 179.069 176.870 0.002 0.000 1.107 44 L CA 2.277 57.118 54.840 0.002 0.000 0.833 44 L CB -0.805 41.255 42.059 0.003 0.000 0.929 44 L HN 0.362 nan 8.230 nan 0.000 0.447 45 K N -1.374 119.026 120.400 0.001 0.000 2.418 45 K HA 0.130 4.450 4.320 0.000 0.000 0.195 45 K C 1.736 178.337 176.600 0.001 0.000 1.035 45 K CA 0.852 57.140 56.287 0.001 0.000 1.003 45 K CB -0.299 32.202 32.500 0.002 0.000 0.793 45 K HN 0.369 nan 8.250 nan 0.000 0.494 46 A N 2.667 125.487 122.820 0.000 0.000 1.883 46 A HA -0.156 4.164 4.320 0.000 0.000 0.217 46 A C 2.152 179.736 177.584 -0.000 0.000 1.186 46 A CA 1.489 53.526 52.037 -0.001 0.000 0.624 46 A CB -0.771 18.228 19.000 -0.002 0.000 0.822 46 A HN 0.471 nan 8.150 nan 0.000 0.444 47 L N -0.508 120.715 121.223 -0.000 0.000 1.997 47 L HA -0.341 3.999 4.340 0.000 0.000 0.227 47 L C 2.500 179.370 176.870 0.001 0.000 1.087 47 L CA 2.658 57.498 54.840 0.000 0.000 0.797 47 L CB -0.620 41.439 42.059 0.001 0.000 0.902 47 L HN 0.433 nan 8.230 nan 0.000 0.441 48 E N 0.257 120.458 120.200 0.002 0.000 2.119 48 E HA -0.407 3.943 4.350 0.000 0.000 0.221 48 E C 2.137 178.739 176.600 0.002 0.000 1.062 48 E CA 1.851 58.252 56.400 0.002 0.000 0.894 48 E CB -0.946 28.756 29.700 0.002 0.000 0.785 48 E HN 0.747 nan 8.360 nan 0.000 0.472 49 A N 1.032 123.853 122.820 0.002 0.000 2.001 49 A HA -0.327 3.993 4.320 0.000 0.000 0.224 49 A C 2.186 179.771 177.584 0.002 0.000 1.203 49 A CA 2.560 54.597 52.037 0.001 0.000 0.667 49 A CB -0.572 18.428 19.000 0.001 0.000 0.823 49 A HN 0.241 nan 8.150 nan 0.000 0.473 50 R N -1.842 118.659 120.500 0.002 0.000 2.123 50 R HA 0.229 4.569 4.340 0.000 0.000 0.209 50 R C 2.052 178.355 176.300 0.004 0.000 1.078 50 R CA 0.537 56.638 56.100 0.003 0.000 1.028 50 R CB -0.300 30.001 30.300 0.002 0.000 0.939 50 R HN 0.475 nan 8.270 nan 0.000 0.463 51 I N 2.709 123.282 120.570 0.004 0.000 2.502 51 I HA -0.291 3.880 4.170 0.000 0.000 0.258 51 I C 1.823 177.943 176.117 0.005 0.000 1.172 51 I CA 1.785 63.088 61.300 0.005 0.000 1.430 51 I CB -0.219 37.784 38.000 0.005 0.000 1.086 51 I HN 0.224 nan 8.210 nan 0.000 0.440 52 R N 0.122 120.625 120.500 0.004 0.000 2.164 52 R HA 0.294 4.634 4.340 0.000 0.000 0.198 52 R C 2.259 178.561 176.300 0.004 0.000 1.028 52 R CA 0.760 56.862 56.100 0.004 0.000 1.083 52 R CB -0.960 29.342 30.300 0.003 0.000 1.026 52 R HN 0.017 nan 8.270 nan 0.000 0.514 53 A N 1.410 124.233 122.820 0.004 0.000 2.084 53 A HA -0.237 4.083 4.320 0.000 0.000 0.221 53 A C 2.135 179.722 177.584 0.006 0.000 1.161 53 A CA 1.706 53.746 52.037 0.004 0.000 0.653 53 A CB -0.544 18.458 19.000 0.004 0.000 0.802 53 A HN 0.622 nan 8.150 nan 0.000 0.457 54 Q N -0.817 118.987 119.800 0.007 0.000 2.123 54 Q HA 0.044 4.384 4.340 0.000 0.000 0.196 54 Q C 2.147 178.154 176.000 0.012 0.000 0.958 54 Q CA 1.019 56.828 55.803 0.011 0.000 0.841 54 Q CB -0.294 28.451 28.738 0.011 0.000 0.915 54 Q HN 0.559 nan 8.270 nan 0.000 0.455 55 A N 1.293 124.119 122.820 0.010 0.000 2.076 55 A HA -0.213 4.107 4.320 0.000 0.000 0.220 55 A C 1.951 179.538 177.584 0.005 0.000 1.160 55 A CA 1.742 53.784 52.037 0.008 0.000 0.653 55 A CB -0.441 18.562 19.000 0.006 0.000 0.801 55 A HN 0.393 nan 8.150 nan 0.000 0.455 56 K N -1.119 119.284 120.400 0.005 0.000 2.296 56 K HA -0.059 4.261 4.320 0.000 0.000 0.200 56 K C 1.921 178.525 176.600 0.006 0.000 1.048 56 K CA 0.723 57.012 56.287 0.004 0.000 0.966 56 K CB 0.033 32.535 32.500 0.003 0.000 0.754 56 K HN 0.230 nan 8.250 nan 0.000 0.466 57 R N 0.254 120.761 120.500 0.011 0.000 2.064 57 R HA 0.034 4.374 4.340 0.000 0.000 0.221 57 R C 2.131 178.446 176.300 0.025 0.000 1.136 57 R CA 0.650 56.760 56.100 0.018 0.000 0.980 57 R CB -1.269 29.043 30.300 0.020 0.000 0.876 57 R HN 0.194 nan 8.270 nan 0.000 0.437 58 L N 1.074 122.315 121.223 0.029 0.000 1.973 58 L HA 0.043 4.383 4.340 0.000 0.000 0.208 58 L C 2.131 179.001 176.870 -0.000 0.000 1.073 58 L CA 2.242 57.108 54.840 0.043 0.000 0.746 58 L CB -1.221 40.870 42.059 0.053 0.000 0.891 58 L HN 0.220 nan 8.230 nan 0.000 0.433 59 A N -0.757 122.056 122.820 -0.011 0.000 2.042 59 A HA -0.292 4.028 4.320 0.000 0.000 0.222 59 A C 2.114 179.674 177.584 -0.041 0.000 1.167 59 A CA 2.038 54.054 52.037 -0.034 0.000 0.649 59 A CB -0.729 18.259 19.000 -0.019 0.000 0.809 59 A HN 0.696 nan 8.150 nan 0.000 0.457 60 E N 0.074 120.261 120.200 -0.022 0.000 2.014 60 E HA -0.125 4.225 4.350 0.000 0.000 0.190 60 E C 2.064 178.650 176.600 -0.022 0.000 0.980 60 E CA 1.409 57.799 56.400 -0.017 0.000 0.807 60 E CB -0.480 29.219 29.700 -0.002 0.000 0.770 60 E HN 0.545 nan 8.360 nan 0.000 0.451 61 R N 0.677 121.175 120.500 -0.004 0.000 2.132 61 R HA -0.179 4.161 4.340 0.000 0.000 0.233 61 R C 2.399 178.663 176.300 -0.060 0.000 1.125 61 R CA 1.906 58.015 56.100 0.014 0.000 0.914 61 R CB -0.628 29.723 30.300 0.085 0.000 0.845 61 R HN 0.129 nan 8.270 nan 0.000 0.431 62 K N 0.901 121.168 120.400 -0.221 0.000 1.988 62 K HA -0.268 4.052 4.320 0.000 0.000 0.231 62 K C 1.919 178.385 176.600 -0.224 0.000 1.044 62 K CA 2.367 58.337 56.287 -0.528 0.000 1.013 62 K CB -0.803 31.354 32.500 -0.572 0.000 0.736 62 K HN 0.265 nan 8.250 nan 0.000 0.446 63 A N 1.446 124.178 122.820 -0.147 0.000 1.997 63 A HA -0.220 4.100 4.320 0.000 0.000 0.221 63 A C 2.144 179.699 177.584 -0.047 0.000 1.172 63 A CA 2.311 54.301 52.037 -0.079 0.000 0.645 63 A CB -0.492 18.474 19.000 -0.056 0.000 0.813 63 A HN 0.701 nan 8.150 nan 0.000 0.454 64 E N -0.012 120.166 120.200 -0.038 0.000 2.086 64 E HA 0.026 4.376 4.350 0.000 0.000 0.190 64 E C 2.075 178.678 176.600 0.004 0.000 0.975 64 E CA 1.091 57.484 56.400 -0.012 0.000 0.813 64 E CB -0.326 29.373 29.700 -0.002 0.000 0.768 64 E HN 0.447 nan 8.360 nan 0.000 0.457 65 A N 1.461 124.291 122.820 0.017 0.000 1.970 65 A HA -0.144 4.176 4.320 0.000 0.000 0.216 65 A C 1.976 179.587 177.584 0.046 0.000 1.170 65 A CA 1.480 53.550 52.037 0.055 0.000 0.645 65 A CB -0.478 18.591 19.000 0.115 0.000 0.816 65 A HN 0.369 nan 8.150 nan 0.000 0.447 66 E N 0.106 120.315 120.200 0.016 0.000 2.478 66 E HA -0.015 4.335 4.350 0.000 0.000 0.198 66 E C 1.611 178.211 176.600 0.001 0.000 1.046 66 E CA 1.153 57.560 56.400 0.012 0.000 0.870 66 E CB -0.452 29.235 29.700 -0.021 0.000 0.818 66 E HN 0.435 nan 8.360 nan 0.000 0.527 67 R N 0.818 121.317 120.500 -0.003 0.000 2.299 67 R HA 0.283 4.623 4.340 0.000 0.000 0.197 67 R C 1.910 178.206 176.300 -0.007 0.000 0.971 67 R CA 0.975 57.072 56.100 -0.006 0.000 1.030 67 R CB -0.948 29.347 30.300 -0.007 0.000 0.932 67 R HN 0.430 nan 8.270 nan 0.000 0.477 68 L N -0.516 120.705 121.223 -0.003 0.000 2.607 68 L HA 0.236 4.576 4.340 0.000 0.000 0.228 68 L C 2.200 179.052 176.870 -0.030 0.000 1.123 68 L CA 0.727 55.556 54.840 -0.018 0.000 0.890 68 L CB 0.225 42.276 42.059 -0.014 0.000 1.103 68 L HN 0.388 nan 8.230 nan 0.000 0.468 69 K N 0.416 120.811 120.400 -0.009 0.000 2.044 69 K HA -0.039 4.281 4.320 0.000 0.000 0.204 69 K C 1.672 178.265 176.600 -0.012 0.000 1.045 69 K CA 1.279 57.562 56.287 -0.007 0.000 0.951 69 K CB -0.147 32.364 32.500 0.018 0.000 0.738 69 K HN 0.201 nan 8.250 nan 0.000 0.443 70 E N 0.974 121.169 120.200 -0.008 0.000 2.505 70 E HA -0.008 4.342 4.350 0.000 0.000 0.197 70 E C 1.306 177.897 176.600 -0.014 0.000 1.111 70 E CA 1.003 57.398 56.400 -0.009 0.000 0.887 70 E CB -0.699 28.997 29.700 -0.006 0.000 0.913 70 E HN 0.548 nan 8.360 nan 0.000 0.517 71 I N -3.149 117.408 120.570 -0.022 0.000 4.338 71 I HA 0.320 4.490 4.170 0.000 0.000 0.315 71 I C 2.241 178.337 176.117 -0.035 0.000 1.262 71 I CA 0.991 62.276 61.300 -0.026 0.000 1.298 71 I CB 1.029 39.012 38.000 -0.027 0.000 1.257 71 I HN 0.201 nan 8.210 nan 0.000 0.444 72 L N 0.899 122.093 121.223 -0.049 0.000 2.298 72 L HA 0.282 4.622 4.340 0.000 0.000 0.209 72 L C 2.147 178.992 176.870 -0.042 0.000 1.084 72 L CA 1.428 56.230 54.840 -0.063 0.000 0.816 72 L CB -1.645 40.345 42.059 -0.115 0.000 0.967 72 L HN 0.557 nan 8.230 nan 0.000 0.460 73 E N 0.327 120.509 120.200 -0.029 0.000 2.502 73 E HA -0.109 4.241 4.350 0.000 0.000 0.194 73 E C 0.890 177.485 176.600 -0.009 0.000 1.062 73 E CA 0.755 57.147 56.400 -0.013 0.000 0.867 73 E CB -0.590 29.108 29.700 -0.003 0.000 0.888 73 E HN 0.971 nan 8.360 nan 0.000 0.510 74 N N 0.359 119.052 118.700 -0.012 0.000 2.389 74 N HA 0.284 5.024 4.740 0.000 0.000 0.260 74 N C 0.015 175.519 175.510 -0.010 0.000 1.191 74 N CA -0.250 52.795 53.050 -0.009 0.000 0.885 74 N CB 0.914 39.397 38.487 -0.008 0.000 1.162 74 N HN 0.091 nan 8.380 nan 0.000 0.512 75 L N -0.923 120.293 121.223 -0.012 0.000 2.348 75 L HA 0.827 5.167 4.340 0.000 0.000 0.258 75 L C 1.040 177.906 176.870 -0.007 0.000 1.208 75 L CA 0.034 54.867 54.840 -0.011 0.000 1.241 75 L CB 0.794 42.842 42.059 -0.018 0.000 1.742 75 L HN 0.339 nan 8.230 nan 0.000 0.544 76 T N -4.848 109.704 114.554 -0.005 0.000 3.220 76 T HA 0.597 4.947 4.350 0.000 0.000 0.262 76 T C 0.891 175.595 174.700 0.008 0.000 0.843 76 T CA 1.023 63.124 62.100 0.002 0.000 0.838 76 T CB -1.042 67.827 68.868 0.002 0.000 1.262 76 T HN 2.580 nan 8.240 nan 0.000 0.613 77 L N 1.834 123.059 121.223 0.003 0.000 3.290 77 L HA 0.107 4.447 4.340 0.000 0.000 0.575 77 L C 0.171 177.051 176.870 0.016 0.000 1.005 77 L CA 0.864 55.708 54.840 0.007 0.000 1.235 77 L CB -2.787 39.276 42.059 0.006 0.000 1.196 77 L HN 0.624 nan 8.230 nan 0.000 0.640 78 T N 5.769 120.330 114.554 0.013 0.000 2.806 78 T HA 0.784 5.134 4.350 0.000 0.000 0.290 78 T C 0.564 175.276 174.700 0.019 0.000 0.966 78 T CA -0.282 61.827 62.100 0.016 0.000 1.060 78 T CB 1.352 70.225 68.868 0.008 0.000 0.927 78 T HN 0.689 nan 8.240 nan 0.000 0.485 79 I N 4.282 124.870 120.570 0.030 0.000 2.488 79 I HA 0.382 4.552 4.170 0.000 0.000 0.299 79 I C -0.720 175.410 176.117 0.021 0.000 0.984 79 I CA -2.189 59.128 61.300 0.029 0.000 1.250 79 I CB 1.024 39.052 38.000 0.046 0.000 1.389 79 I HN 0.474 nan 8.210 nan 0.000 0.488 80 P HA 0.110 nan 4.420 nan 0.000 0.203 80 P C 0.344 177.647 177.300 0.005 0.000 1.211 80 P CA 1.120 64.223 63.100 0.004 0.000 0.913 80 P CB 0.154 31.853 31.700 -0.002 0.000 0.745 81 V N -1.829 118.087 119.914 0.002 0.000 3.456 81 V HA -0.131 3.989 4.120 0.000 0.000 0.495 81 V C 0.156 176.232 176.094 -0.030 0.000 0.682 81 V CA 0.490 62.792 62.300 0.002 0.000 2.042 81 V CB -0.719 31.122 31.823 0.029 0.000 2.479 81 V HN 0.785 nan 8.190 nan 0.000 0.506 82 R N 3.552 124.015 120.500 -0.062 0.000 2.215 82 R HA 0.747 5.087 4.340 0.000 0.000 0.336 82 R C -0.030 176.110 176.300 -0.267 0.000 0.996 82 R CA 0.515 56.515 56.100 -0.168 0.000 0.847 82 R CB 1.400 31.584 30.300 -0.193 0.000 1.127 82 R HN 1.280 nan 8.270 nan 0.000 0.465 83 A N 2.217 124.874 122.820 -0.272 0.000 2.524 83 A HA 0.699 5.019 4.320 0.000 0.000 0.303 83 A C -1.111 176.490 177.584 0.027 0.000 1.195 83 A CA -0.519 51.441 52.037 -0.128 0.000 0.651 83 A CB 1.417 20.526 19.000 0.181 0.000 1.323 83 A HN 0.652 nan 8.150 nan 0.000 0.479 84 G N -0.336 108.700 108.800 0.393 0.000 3.164 84 G HA2 0.503 4.463 3.960 0.000 0.000 0.312 84 G HA3 0.503 4.463 3.960 0.000 0.000 0.312 84 G C 0.177 175.165 174.900 0.147 0.000 1.530 84 G CA 0.897 46.148 45.100 0.252 0.000 1.079 84 G HN 1.038 nan 8.290 nan 0.000 0.527 85 E N 0.165 120.418 120.200 0.088 0.000 4.474 85 E HA -0.345 4.005 4.350 0.000 0.000 0.187 85 E C 1.516 178.153 176.600 0.061 0.000 1.300 85 E CA 2.940 59.375 56.400 0.059 0.000 2.301 85 E CB -1.271 28.458 29.700 0.049 0.000 1.864 85 E HN 0.726 nan 8.360 nan 0.000 0.361 86 T N -1.968 112.629 114.554 0.073 0.000 2.281 86 T HA 0.565 4.915 4.350 0.000 0.000 0.180 86 T C 1.071 175.825 174.700 0.090 0.000 0.683 86 T CA 0.898 63.038 62.100 0.066 0.000 1.735 86 T CB -0.528 68.367 68.868 0.044 0.000 3.036 86 T HN 0.512 nan 8.240 nan 0.000 0.399 87 K N 1.065 121.508 120.400 0.072 0.000 2.591 87 K HA 0.302 4.622 4.320 0.000 0.000 0.280 87 K C 0.447 177.135 176.600 0.148 0.000 0.964 87 K CA 0.200 56.532 56.287 0.074 0.000 1.014 87 K CB -1.207 31.299 32.500 0.010 0.000 0.877 87 K HN 0.530 nan 8.250 nan 0.000 0.502 88 I N 2.161 122.819 120.570 0.146 0.000 2.396 88 I HA 0.158 4.328 4.170 0.000 0.000 0.292 88 I C 0.701 176.974 176.117 0.260 0.000 0.999 88 I CA -0.434 60.993 61.300 0.212 0.000 1.310 88 I CB 0.909 38.986 38.000 0.129 0.000 1.404 88 I HN 0.671 nan 8.210 nan 0.000 0.496 89 Y N 4.180 124.489 120.300 0.014 0.000 2.421 89 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 89 Y C 1.836 177.741 175.900 0.008 0.000 1.136 89 Y CA 0.519 58.625 58.100 0.010 0.000 1.255 89 Y CB -0.472 37.993 38.460 0.009 0.000 0.991 89 Y HN 0.665 nan 8.280 nan 0.000 0.552 90 G N -1.245 107.661 108.800 0.176 0.000 3.345 90 G HA2 0.511 4.471 3.960 0.000 0.000 0.202 90 G HA3 0.511 4.471 3.960 0.000 0.000 0.202 90 G C -0.531 174.407 174.900 0.064 0.000 1.740 90 G CA 0.370 45.526 45.100 0.093 0.000 0.806 90 G HN 0.293 nan 8.290 nan 0.000 0.718 91 S N -2.535 113.193 115.700 0.046 0.000 2.727 91 S HA 0.395 4.865 4.470 0.000 0.000 0.275 91 S C -1.438 173.171 174.600 0.014 0.000 0.995 91 S CA -0.119 58.096 58.200 0.026 0.000 0.893 91 S CB 0.703 63.911 63.200 0.013 0.000 1.135 91 S HN 2.010 nan 8.310 nan 0.000 0.460 92 V N -0.389 119.522 119.914 -0.004 0.000 2.569 92 V HA 0.953 5.073 4.120 0.000 0.000 0.301 92 V C -0.164 175.913 176.094 -0.029 0.000 1.044 92 V CA 0.328 62.623 62.300 -0.009 0.000 0.874 92 V CB 0.838 32.661 31.823 0.000 0.000 1.002 92 V HN 1.596 nan 8.190 nan 0.000 0.424 93 T N 2.208 116.753 114.554 -0.015 0.000 2.598 93 T HA 0.856 5.206 4.350 0.000 0.000 0.254 93 T C 1.460 176.160 174.700 -0.001 0.000 0.889 93 T CA -0.075 62.015 62.100 -0.017 0.000 1.091 93 T CB 1.002 69.862 68.868 -0.013 0.000 1.437 93 T HN 1.438 nan 8.240 nan 0.000 0.542 94 A N 1.229 124.051 122.820 0.004 0.000 1.912 94 A HA -0.091 4.229 4.320 0.000 0.000 0.217 94 A C 2.580 180.181 177.584 0.028 0.000 1.309 94 A CA 3.911 55.960 52.037 0.020 0.000 0.726 94 A CB -1.896 17.112 19.000 0.013 0.000 0.840 94 A HN 1.307 nan 8.150 nan 0.000 0.473 95 K N -0.930 119.483 120.400 0.022 0.000 2.089 95 K HA -0.267 4.053 4.320 0.000 0.000 0.210 95 K C 1.595 178.207 176.600 0.019 0.000 1.048 95 K CA 2.377 58.677 56.287 0.022 0.000 0.926 95 K CB -1.513 30.997 32.500 0.015 0.000 0.714 95 K HN 0.660 nan 8.250 nan 0.000 0.448 96 D N 0.102 120.511 120.400 0.015 0.000 2.203 96 D HA -0.124 4.516 4.640 0.000 0.000 0.199 96 D C 1.630 177.941 176.300 0.018 0.000 0.997 96 D CA 1.480 55.488 54.000 0.014 0.000 0.863 96 D CB -0.053 40.752 40.800 0.008 0.000 0.928 96 D HN 0.636 nan 8.370 nan 0.000 0.458 97 I N -0.317 120.266 120.570 0.023 0.000 3.708 97 I HA 0.078 4.248 4.170 0.000 0.000 0.302 97 I C 2.152 178.286 176.117 0.028 0.000 1.255 97 I CA 0.107 61.423 61.300 0.027 0.000 1.362 97 I CB 0.167 38.188 38.000 0.034 0.000 1.100 97 I HN -0.107 nan 8.210 nan 0.000 0.434 98 A N 1.230 124.070 122.820 0.034 0.000 1.843 98 A HA -0.110 4.210 4.320 0.000 0.000 0.213 98 A C 2.390 179.986 177.584 0.020 0.000 1.202 98 A CA 1.607 53.665 52.037 0.034 0.000 0.607 98 A CB -1.012 18.017 19.000 0.048 0.000 0.847 98 A HN 0.340 nan 8.150 nan 0.000 0.445 99 E N -0.203 120.008 120.200 0.019 0.000 2.333 99 E HA 0.002 4.352 4.350 0.000 0.000 0.200 99 E C 1.947 178.553 176.600 0.010 0.000 1.010 99 E CA 2.117 58.525 56.400 0.013 0.000 0.841 99 E CB -0.961 28.746 29.700 0.012 0.000 0.757 99 E HN 0.914 nan 8.360 nan 0.000 0.508 100 A N -0.155 122.672 122.820 0.011 0.000 1.862 100 A HA 0.442 4.762 4.320 0.000 0.000 0.211 100 A C 2.620 180.206 177.584 0.003 0.000 1.220 100 A CA 1.727 53.769 52.037 0.009 0.000 0.616 100 A CB -0.546 18.462 19.000 0.013 0.000 0.878 100 A HN 1.273 nan 8.150 nan 0.000 0.453 101 L N -0.850 120.374 121.223 0.001 0.000 2.622 101 L HA 0.518 4.858 4.340 0.000 0.000 0.233 101 L C 2.213 179.074 176.870 -0.015 0.000 1.156 101 L CA 2.153 56.986 54.840 -0.012 0.000 0.866 101 L CB -2.081 39.963 42.059 -0.025 0.000 0.980 101 L HN 0.743 nan 8.230 nan 0.000 0.448 102 S N -1.412 114.285 115.700 -0.005 0.000 2.559 102 S HA 0.467 4.937 4.470 0.000 0.000 0.226 102 S C 2.159 176.758 174.600 -0.002 0.000 1.030 102 S CA 1.034 59.233 58.200 -0.003 0.000 0.956 102 S CB 0.026 63.229 63.200 0.005 0.000 0.900 102 S HN 0.757 nan 8.310 nan 0.000 0.510 103 R N 0.596 121.095 120.500 -0.001 0.000 2.243 103 R HA 0.354 4.694 4.340 0.000 0.000 0.193 103 R C 1.936 178.235 176.300 -0.002 0.000 0.933 103 R CA 1.168 57.268 56.100 -0.000 0.000 1.105 103 R CB -1.015 29.286 30.300 0.002 0.000 1.169 103 R HN 0.546 nan 8.270 nan 0.000 0.599 104 Q N -0.345 119.454 119.800 -0.002 0.000 2.378 104 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 104 Q C 0.838 176.835 176.000 -0.005 0.000 0.954 104 Q CA 2.083 57.884 55.803 -0.002 0.000 0.901 104 Q CB -0.002 28.736 28.738 -0.000 0.000 0.981 104 Q HN 0.843 nan 8.270 nan 0.000 0.483 105 H N -1.516 117.549 119.070 -0.008 0.000 3.204 105 H HA 0.487 5.043 4.556 0.000 0.000 0.240 105 H C 0.502 175.821 175.328 -0.015 0.000 1.259 105 H CA -0.326 55.715 56.048 -0.013 0.000 0.991 105 H CB -0.190 29.562 29.762 -0.017 0.000 2.583 105 H HN 0.474 nan 8.280 nan 0.000 0.638 106 G N 0.704 109.498 108.800 -0.011 0.000 2.816 106 G HA2 0.192 4.152 3.960 0.000 0.000 0.341 106 G HA3 0.192 4.152 3.960 0.000 0.000 0.341 106 G C 0.322 175.213 174.900 -0.014 0.000 0.171 106 G CA 1.379 46.473 45.100 -0.010 0.000 1.218 106 G HN 1.622 nan 8.290 nan 0.000 0.433 107 V N 2.399 122.303 119.914 -0.016 0.000 2.770 107 V HA 0.660 4.780 4.120 0.000 0.000 0.280 107 V C 0.487 176.570 176.094 -0.017 0.000 1.189 107 V CA 0.205 62.492 62.300 -0.022 0.000 0.932 107 V CB 1.006 32.804 31.823 -0.041 0.000 1.065 107 V HN 1.579 nan 8.190 nan 0.000 0.462 108 T N 5.078 119.632 114.554 -0.001 0.000 2.792 108 T HA 0.630 4.980 4.350 0.000 0.000 0.286 108 T C -0.088 174.631 174.700 0.031 0.000 0.970 108 T CA 1.193 63.303 62.100 0.016 0.000 1.187 108 T CB -0.085 68.796 68.868 0.022 0.000 0.915 108 T HN 2.012 nan 8.240 nan 0.000 0.529 109 I N 0.642 121.246 120.570 0.057 0.000 2.686 109 I HA 0.820 4.990 4.170 0.000 0.000 0.295 109 I C -0.010 176.224 176.117 0.194 0.000 1.114 109 I CA -0.887 60.500 61.300 0.145 0.000 1.038 109 I CB 1.023 39.049 38.000 0.044 0.000 1.238 109 I HN 0.976 nan 8.210 nan 0.000 0.420 110 D N 5.031 125.584 120.400 0.254 0.000 2.316 110 D HA 0.610 5.250 4.640 0.000 0.000 0.245 110 D C -2.626 173.722 176.300 0.080 0.000 1.171 110 D CA -1.443 52.627 54.000 0.115 0.000 0.856 110 D CB 0.729 41.556 40.800 0.045 0.000 1.090 110 D HN 0.695 nan 8.370 nan 0.000 0.476 111 P HA 0.299 nan 4.420 nan 0.000 0.245 111 P C 0.510 177.800 177.300 -0.016 0.000 1.347 111 P CA 1.161 64.284 63.100 0.038 0.000 1.314 111 P CB 0.345 32.062 31.700 0.028 0.000 1.679 112 K N 2.209 122.571 120.400 -0.063 0.000 3.069 112 K HA 0.042 4.362 4.320 0.000 0.000 0.280 112 K C 0.954 177.458 176.600 -0.161 0.000 2.717 112 K CA 0.056 56.282 56.287 -0.102 0.000 1.549 112 K CB -0.489 31.947 32.500 -0.108 0.000 2.952 112 K HN 0.369 nan 8.250 nan 0.000 0.391 113 R N 2.387 122.700 120.500 -0.312 0.000 4.219 113 R HA 0.277 4.617 4.340 0.000 0.000 0.203 113 R C 0.787 176.908 176.300 -0.298 0.000 2.173 113 R CA 0.228 56.118 56.100 -0.350 0.000 1.776 113 R CB -1.017 28.997 30.300 -0.478 0.000 1.150 113 R HN 0.317 nan 8.270 nan 0.000 0.637 114 L N 0.629 121.787 121.223 -0.107 0.000 1.984 114 L HA 0.124 4.464 4.340 0.000 0.000 0.207 114 L C 1.364 178.263 176.870 0.049 0.000 1.111 114 L CA 2.223 57.099 54.840 0.059 0.000 0.770 114 L CB -0.176 41.923 42.059 0.068 0.000 0.900 114 L HN 0.572 nan 8.230 nan 0.000 0.441 115 A N -2.943 119.886 122.820 0.015 0.000 2.404 115 A HA 0.100 4.420 4.320 0.000 0.000 0.221 115 A C 0.020 177.602 177.584 -0.004 0.000 2.884 115 A CA -0.353 51.690 52.037 0.011 0.000 1.609 115 A CB -1.474 17.546 19.000 0.033 0.000 0.162 115 A HN 0.121 nan 8.150 nan 0.000 0.582 116 L N 0.479 121.694 121.223 -0.014 0.000 2.721 116 L HA 0.856 5.196 4.340 0.000 0.000 0.154 116 L C 1.384 178.234 176.870 -0.033 0.000 1.831 116 L CA 1.895 56.715 54.840 -0.034 0.000 2.816 116 L CB 0.037 42.075 42.059 -0.035 0.000 3.008 116 L HN 0.802 nan 8.230 nan 0.000 0.696 117 E N -3.184 116.995 120.200 -0.036 0.000 2.013 117 E HA 0.032 4.382 4.350 0.000 0.000 0.274 117 E C -0.140 176.441 176.600 -0.032 0.000 1.059 117 E CA 0.249 56.630 56.400 -0.031 0.000 2.006 117 E CB -0.558 29.125 29.700 -0.028 0.000 3.136 117 E HN 0.296 nan 8.360 nan 0.000 1.076 118 K N 2.720 123.097 120.400 -0.038 0.000 2.130 118 K HA 0.549 4.869 4.320 0.000 0.000 0.268 118 K C -2.480 174.088 176.600 -0.054 0.000 0.983 118 K CA -1.431 54.833 56.287 -0.038 0.000 0.893 118 K CB -0.039 32.440 32.500 -0.034 0.000 1.066 118 K HN 0.250 nan 8.250 nan 0.000 0.450 119 P HA 0.054 nan 4.420 nan 0.000 0.270 119 P C 0.482 177.733 177.300 -0.081 0.000 1.221 119 P CA -0.275 62.794 63.100 -0.052 0.000 0.788 119 P CB 0.548 32.232 31.700 -0.027 0.000 0.904 120 I N 0.918 121.425 120.570 -0.105 0.000 2.133 120 I HA -0.241 3.929 4.170 0.000 0.000 0.238 120 I C 1.724 177.803 176.117 -0.063 0.000 1.074 120 I CA 2.270 63.471 61.300 -0.166 0.000 1.342 120 I CB -0.956 36.917 38.000 -0.212 0.000 1.053 120 I HN 0.464 nan 8.210 nan 0.000 0.404 121 K N 1.339 121.735 120.400 -0.006 0.000 3.077 121 K HA -0.219 4.101 4.320 0.000 0.000 0.264 121 K C 0.088 176.725 176.600 0.062 0.000 1.008 121 K CA 1.566 57.872 56.287 0.031 0.000 0.740 121 K CB -2.335 30.172 32.500 0.012 0.000 1.273 121 K HN 0.550 nan 8.250 nan 0.000 0.477 122 E N -0.642 119.622 120.200 0.106 0.000 3.664 122 E HA 0.258 4.608 4.350 0.000 0.000 0.378 122 E C -0.584 176.169 176.600 0.255 0.000 1.032 122 E CA -0.518 55.978 56.400 0.160 0.000 0.817 122 E CB 0.202 30.002 29.700 0.167 0.000 1.281 122 E HN 0.518 nan 8.360 nan 0.000 0.488 123 L N 2.405 123.732 121.223 0.173 0.000 2.559 123 L HA 0.463 4.803 4.340 0.000 0.000 0.282 123 L C 1.171 178.079 176.870 0.062 0.000 1.232 123 L CA 1.286 56.209 54.840 0.139 0.000 0.885 123 L CB 0.218 42.318 42.059 0.068 0.000 1.131 123 L HN 0.694 nan 8.230 nan 0.000 0.498 124 G N 0.744 109.516 108.800 -0.047 0.000 2.451 124 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 124 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 124 G C -1.160 173.423 174.900 -0.529 0.000 1.427 124 G CA -0.091 44.697 45.100 -0.520 0.000 0.792 124 G HN 0.563 nan 8.290 nan 0.000 0.498 125 E N 0.021 119.891 120.200 -0.551 0.000 2.069 125 E HA 0.611 4.961 4.350 0.000 0.000 0.254 125 E C -0.613 175.803 176.600 -0.306 0.000 1.088 125 E CA -0.714 55.512 56.400 -0.291 0.000 1.017 125 E CB -0.195 29.398 29.700 -0.179 0.000 1.226 125 E HN 0.474 nan 8.360 nan 0.000 0.458 126 Y N -0.717 119.589 120.300 0.011 0.000 2.354 126 Y HA 0.556 5.106 4.550 0.000 0.000 0.322 126 Y C 0.578 176.487 175.900 0.014 0.000 1.253 126 Y CA -1.100 57.008 58.100 0.013 0.000 1.272 126 Y CB 2.096 40.565 38.460 0.016 0.000 1.255 126 Y HN 0.306 nan 8.280 nan 0.000 0.500 127 V N 2.838 122.880 119.914 0.213 0.000 2.686 127 V HA 0.495 4.615 4.120 0.000 0.000 0.306 127 V C -0.452 175.702 176.094 0.100 0.000 1.065 127 V CA -1.011 61.360 62.300 0.119 0.000 0.894 127 V CB 1.268 33.140 31.823 0.082 0.000 1.004 127 V HN 0.697 nan 8.190 nan 0.000 0.424 128 L N 2.162 123.434 121.223 0.082 0.000 2.778 128 L HA 0.896 5.236 4.340 0.000 0.000 0.246 128 L C 0.437 177.355 176.870 0.081 0.000 1.820 128 L CA -0.676 54.209 54.840 0.074 0.000 1.986 128 L CB 1.761 43.867 42.059 0.079 0.000 2.298 128 L HN 0.832 nan 8.230 nan 0.000 0.580 129 T N -3.214 111.405 114.554 0.108 0.000 2.645 129 T HA 0.629 4.979 4.350 0.000 0.000 0.300 129 T C -1.685 173.163 174.700 0.247 0.000 1.210 129 T CA -0.778 61.398 62.100 0.127 0.000 1.034 129 T CB 2.013 70.928 68.868 0.077 0.000 1.537 129 T HN 0.545 nan 8.240 nan 0.000 0.492 130 Y N -0.089 120.220 120.300 0.015 0.000 2.916 130 Y HA 0.375 4.925 4.550 0.000 0.000 0.397 130 Y C -1.100 174.813 175.900 0.023 0.000 1.135 130 Y CA 0.426 58.535 58.100 0.015 0.000 1.299 130 Y CB -0.080 38.390 38.460 0.017 0.000 1.515 130 Y HN 1.612 nan 8.280 nan 0.000 0.502 131 K N 1.576 122.045 120.400 0.116 0.000 7.329 131 K HA -0.107 4.213 4.320 0.000 0.000 0.591 131 K C -2.692 173.934 176.600 0.043 0.000 2.583 131 K CA 0.503 56.870 56.287 0.134 0.000 2.016 131 K CB -2.563 30.096 32.500 0.264 0.000 2.225 131 K HN 0.454 nan 8.250 nan 0.000 0.215 132 P HA -0.241 nan 4.420 nan 0.000 0.214 132 P C 0.715 177.858 177.300 -0.261 0.000 1.164 132 P CA 2.465 65.399 63.100 -0.276 0.000 0.942 132 P CB -0.147 31.173 31.700 -0.634 0.000 0.791 133 H N -2.901 116.179 119.070 0.016 0.000 3.447 133 H HA 0.437 4.993 4.556 0.000 0.000 0.179 133 H C -2.085 173.256 175.328 0.023 0.000 1.588 133 H CA -2.191 53.867 56.048 0.015 0.000 1.691 133 H CB -2.063 27.708 29.762 0.015 0.000 1.109 133 H HN -0.232 nan 8.280 nan 0.000 0.929 134 P HA -0.100 nan 4.420 nan 0.000 0.255 134 P C -0.775 176.599 177.300 0.123 0.000 1.132 134 P CA 0.810 63.975 63.100 0.109 0.000 0.766 134 P CB 0.043 31.779 31.700 0.061 0.000 0.715 135 E N 2.030 122.289 120.200 0.098 0.000 2.254 135 E HA 0.542 4.892 4.350 0.000 0.000 0.261 135 E C -0.618 176.040 176.600 0.096 0.000 1.051 135 E CA -1.113 55.352 56.400 0.108 0.000 0.902 135 E CB 0.763 30.514 29.700 0.085 0.000 1.168 135 E HN 0.114 nan 8.360 nan 0.000 0.423 136 V N 1.687 121.673 119.914 0.120 0.000 2.349 136 V HA 0.404 4.524 4.120 0.000 0.000 0.284 136 V C -2.567 173.574 176.094 0.080 0.000 1.014 136 V CA -2.571 59.778 62.300 0.082 0.000 0.826 136 V CB 1.672 33.525 31.823 0.050 0.000 1.009 136 V HN 0.599 nan 8.190 nan 0.000 0.431 137 P HA 0.258 nan 4.420 nan 0.000 0.280 137 P C -0.249 177.075 177.300 0.040 0.000 1.300 137 P CA -0.019 63.115 63.100 0.056 0.000 0.785 137 P CB 0.854 32.582 31.700 0.047 0.000 0.874 138 I N 0.176 120.772 120.570 0.042 0.000 2.353 138 I HA 0.544 4.714 4.170 0.000 0.000 0.293 138 I C 0.005 176.146 176.117 0.040 0.000 0.992 138 I CA -0.898 60.415 61.300 0.022 0.000 1.268 138 I CB 1.454 39.450 38.000 -0.008 0.000 1.387 138 I HN 0.187 nan 8.210 nan 0.000 0.478 139 Q N 5.969 125.788 119.800 0.031 0.000 2.314 139 Q HA 0.663 5.003 4.340 0.000 0.000 0.257 139 Q C -0.830 175.198 176.000 0.047 0.000 0.975 139 Q CA -0.008 55.820 55.803 0.041 0.000 0.933 139 Q CB 0.953 29.705 28.738 0.023 0.000 1.195 139 Q HN 1.178 nan 8.270 nan 0.000 0.426 140 L N -0.063 121.209 121.223 0.082 0.000 2.365 140 L HA 1.074 5.414 4.340 0.000 0.000 0.273 140 L C 0.190 177.127 176.870 0.112 0.000 1.000 140 L CA -0.681 54.215 54.840 0.092 0.000 0.819 140 L CB 0.954 43.078 42.059 0.110 0.000 1.284 140 L HN 1.205 nan 8.230 nan 0.000 0.418 141 K N 2.415 122.861 120.400 0.077 0.000 2.507 141 K HA 0.841 5.161 4.320 0.000 0.000 0.253 141 K C -0.312 176.333 176.600 0.075 0.000 0.969 141 K CA 0.132 56.452 56.287 0.054 0.000 0.908 141 K CB 0.720 33.227 32.500 0.012 0.000 1.127 141 K HN 2.446 nan 8.250 nan 0.000 0.437 142 V N 1.827 121.818 119.914 0.128 0.000 2.341 142 V HA 0.401 4.521 4.120 0.000 0.000 0.248 142 V C 0.884 177.018 176.094 0.067 0.000 1.107 142 V CA 0.068 62.443 62.300 0.124 0.000 1.069 142 V CB -0.217 31.735 31.823 0.214 0.000 1.177 142 V HN 0.830 nan 8.190 nan 0.000 0.492 143 S N 2.319 118.043 115.700 0.040 0.000 2.634 143 S HA 0.436 4.906 4.470 0.000 0.000 0.254 143 S C 1.394 176.003 174.600 0.015 0.000 1.299 143 S CA 0.533 58.744 58.200 0.018 0.000 0.974 143 S CB 1.546 64.752 63.200 0.010 0.000 1.001 143 S HN 1.606 nan 8.310 nan 0.000 0.584 144 V N -0.652 119.263 119.914 0.003 0.000 2.950 144 V HA 0.378 4.498 4.120 0.000 0.000 0.231 144 V C 0.607 176.688 176.094 -0.021 0.000 1.205 144 V CA 0.186 62.482 62.300 -0.007 0.000 1.239 144 V CB -1.110 30.711 31.823 -0.004 0.000 1.050 144 V HN 0.581 nan 8.190 nan 0.000 0.498 145 V N 2.701 122.605 119.914 -0.017 0.000 2.970 145 V HA 0.276 4.396 4.120 0.000 0.000 0.277 145 V C 0.470 176.546 176.094 -0.029 0.000 1.486 145 V CA 1.343 63.631 62.300 -0.021 0.000 1.480 145 V CB -1.596 30.219 31.823 -0.014 0.000 0.866 145 V HN 1.429 nan 8.190 nan 0.000 0.512 146 A N 0.000 122.800 122.820 -0.034 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486