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 3oh7_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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 2.920 123.338 120.400 0.030 0.000 2.322 2 K HA 0.676 4.996 4.320 0.000 0.000 0.283 2 K C -0.000 176.618 176.600 0.030 0.000 1.042 2 K CA -0.348 55.956 56.287 0.029 0.000 0.958 2 K CB 0.919 33.431 32.500 0.020 0.000 0.984 2 K HN 0.521 nan 8.250 nan 0.000 0.473 3 V N -0.533 119.402 119.914 0.035 0.000 2.925 3 V HA 0.544 4.664 4.120 0.000 0.000 0.311 3 V C -0.155 175.955 176.094 0.026 0.000 1.104 3 V CA -1.170 61.149 62.300 0.031 0.000 0.954 3 V CB 1.841 33.689 31.823 0.043 0.000 1.022 3 V HN 0.605 nan 8.190 nan 0.000 0.427 4 I N 4.382 124.962 120.570 0.016 0.000 2.287 4 I HA 0.312 4.482 4.170 0.000 0.000 0.290 4 I C 0.198 176.321 176.117 0.010 0.000 1.069 4 I CA -0.320 60.988 61.300 0.012 0.000 1.237 4 I CB 0.901 38.905 38.000 0.006 0.000 1.418 4 I HN 0.512 nan 8.210 nan 0.000 0.481 5 L N 6.038 127.271 121.223 0.017 0.000 2.499 5 L HA 0.033 4.373 4.340 0.000 0.000 0.281 5 L C 1.055 177.928 176.870 0.004 0.000 1.234 5 L CA 0.298 55.147 54.840 0.016 0.000 0.839 5 L CB 0.495 42.569 42.059 0.026 0.000 1.104 5 L HN 0.661 nan 8.230 nan 0.000 0.500 6 L N 0.075 121.296 121.223 -0.004 0.000 2.670 6 L HA 0.193 4.533 4.340 0.000 0.000 0.177 6 L C 1.059 177.925 176.870 -0.005 0.000 1.181 6 L CA -0.214 54.621 54.840 -0.009 0.000 0.856 6 L CB -0.276 41.771 42.059 -0.019 0.000 1.205 6 L HN 0.528 nan 8.230 nan 0.000 0.506 7 E N 1.247 121.442 120.200 -0.008 0.000 2.901 7 E HA 0.046 4.396 4.350 0.000 0.000 0.284 7 E C -2.295 174.311 176.600 0.010 0.000 1.473 7 E CA -0.461 55.939 56.400 -0.001 0.000 1.292 7 E CB -0.187 29.511 29.700 -0.003 0.000 1.013 7 E HN 0.092 nan 8.360 nan 0.000 0.654 8 P HA 0.456 nan 4.420 nan 0.000 0.292 8 P C -1.299 176.023 177.300 0.037 0.000 1.313 8 P CA -0.507 62.607 63.100 0.024 0.000 0.965 8 P CB 1.380 33.091 31.700 0.018 0.000 1.303 9 L N -1.124 120.127 121.223 0.046 0.000 2.479 9 L HA 0.519 4.859 4.340 0.000 0.000 0.255 9 L C 0.166 177.066 176.870 0.051 0.000 1.026 9 L CA -1.185 53.692 54.840 0.063 0.000 0.842 9 L CB 1.464 43.584 42.059 0.100 0.000 1.444 9 L HN 0.260 nan 8.230 nan 0.000 0.409 10 E N 1.272 121.503 120.200 0.051 0.000 2.413 10 E HA -0.043 4.307 4.350 0.000 0.000 0.263 10 E C 0.459 177.075 176.600 0.026 0.000 1.015 10 E CA 0.621 57.040 56.400 0.032 0.000 0.916 10 E CB 0.595 30.311 29.700 0.027 0.000 0.947 10 E HN 0.724 nan 8.360 nan 0.000 0.440 11 N N 1.605 120.313 118.700 0.014 0.000 2.889 11 N HA -0.280 4.460 4.740 0.000 0.000 0.234 11 N C -0.564 174.953 175.510 0.012 0.000 0.915 11 N CA 2.112 55.165 53.050 0.005 0.000 1.025 11 N CB -1.133 37.348 38.487 -0.010 0.000 1.073 11 N HN 0.457 nan 8.380 nan 0.000 0.613 12 L N -5.253 115.987 121.223 0.029 0.000 2.555 12 L HA 0.829 5.169 4.340 0.000 0.000 0.264 12 L C 0.582 177.480 176.870 0.046 0.000 0.972 12 L CA -0.375 54.488 54.840 0.039 0.000 0.876 12 L CB 1.688 43.779 42.059 0.055 0.000 1.216 12 L HN -0.014 nan 8.230 nan 0.000 0.415 13 G N 1.185 110.005 108.800 0.034 0.000 2.443 13 G HA2 0.105 4.065 3.960 0.000 0.000 0.188 13 G HA3 0.105 4.065 3.960 0.000 0.000 0.188 13 G C -0.309 174.606 174.900 0.024 0.000 1.654 13 G CA -0.161 44.957 45.100 0.031 0.000 0.685 13 G HN 0.570 nan 8.290 nan 0.000 0.694 14 D N 1.771 122.181 120.400 0.018 0.000 2.793 14 D HA 0.032 4.672 4.640 0.000 0.000 0.230 14 D C 1.047 177.355 176.300 0.013 0.000 1.139 14 D CA 0.301 54.309 54.000 0.013 0.000 0.838 14 D CB 1.065 41.871 40.800 0.009 0.000 1.149 14 D HN 0.092 nan 8.370 nan 0.000 0.526 15 V N 3.603 123.523 119.914 0.010 0.000 3.393 15 V HA 0.093 4.213 4.120 0.000 0.000 0.296 15 V C 1.719 177.817 176.094 0.006 0.000 1.204 15 V CA 1.360 63.664 62.300 0.007 0.000 1.323 15 V CB 0.723 32.547 31.823 0.003 0.000 1.017 15 V HN 0.957 nan 8.190 nan 0.000 0.511 16 G N 2.558 111.361 108.800 0.005 0.000 2.413 16 G HA2 -0.409 3.551 3.960 0.000 0.000 0.259 16 G HA3 -0.409 3.551 3.960 0.000 0.000 0.259 16 G C 0.552 175.456 174.900 0.007 0.000 1.003 16 G CA 1.005 46.108 45.100 0.004 0.000 0.629 16 G HN 1.433 nan 8.290 nan 0.000 0.548 17 Q N 0.455 120.261 119.800 0.010 0.000 2.330 17 Q HA 0.430 4.770 4.340 0.000 0.000 0.279 17 Q C -0.028 175.981 176.000 0.015 0.000 1.024 17 Q CA -0.186 55.624 55.803 0.012 0.000 0.900 17 Q CB 0.750 29.497 28.738 0.014 0.000 1.221 17 Q HN 0.227 nan 8.270 nan 0.000 0.396 18 V N 5.265 125.188 119.914 0.014 0.000 2.439 18 V HA 0.486 4.606 4.120 0.000 0.000 0.282 18 V C -0.369 175.737 176.094 0.021 0.000 1.039 18 V CA -0.220 62.090 62.300 0.017 0.000 0.913 18 V CB 1.469 33.300 31.823 0.014 0.000 0.983 18 V HN 0.634 nan 8.190 nan 0.000 0.460 19 V N 4.946 124.877 119.914 0.028 0.000 3.049 19 V HA 0.668 4.788 4.120 0.000 0.000 0.309 19 V C -1.725 174.393 176.094 0.040 0.000 1.148 19 V CA -0.800 61.519 62.300 0.033 0.000 0.990 19 V CB 2.759 34.606 31.823 0.041 0.000 1.039 19 V HN 1.000 nan 8.190 nan 0.000 0.430 20 D N 4.546 124.966 120.400 0.034 0.000 2.168 20 D HA 0.619 5.259 4.640 0.000 0.000 0.246 20 D C -0.107 176.220 176.300 0.045 0.000 1.050 20 D CA -0.380 53.642 54.000 0.036 0.000 0.857 20 D CB 1.921 42.734 40.800 0.022 0.000 1.169 20 D HN 0.791 nan 8.370 nan 0.000 0.453 21 V N -1.587 118.368 119.914 0.067 0.000 3.141 21 V HA 0.613 4.733 4.120 0.000 0.000 0.312 21 V C -0.222 175.917 176.094 0.075 0.000 1.157 21 V CA -1.500 60.853 62.300 0.089 0.000 1.041 21 V CB 1.451 33.415 31.823 0.235 0.000 1.071 21 V HN 0.343 nan 8.190 nan 0.000 0.441 22 K N 2.624 123.062 120.400 0.064 0.000 2.447 22 K HA 0.265 4.585 4.320 0.000 0.000 0.281 22 K C -1.844 174.821 176.600 0.108 0.000 1.031 22 K CA -0.905 55.422 56.287 0.066 0.000 1.019 22 K CB 0.794 33.322 32.500 0.047 0.000 0.918 22 K HN 0.545 nan 8.250 nan 0.000 0.476 23 P HA -0.259 nan 4.420 nan 0.000 0.219 23 P C 1.009 178.358 177.300 0.081 0.000 1.158 23 P CA 1.660 64.800 63.100 0.065 0.000 0.895 23 P CB 0.158 31.884 31.700 0.043 0.000 0.792 24 G N -2.534 106.319 108.800 0.088 0.000 2.484 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 24 G C 1.519 176.499 174.900 0.134 0.000 1.130 24 G CA 0.294 45.448 45.100 0.089 0.000 0.784 24 G HN 0.282 nan 8.290 nan 0.000 0.543 25 Y N 1.543 121.861 120.300 0.029 0.000 2.133 25 Y HA 0.035 4.585 4.550 0.000 0.000 0.287 25 Y C 2.980 178.938 175.900 0.096 0.000 1.134 25 Y CA 1.493 59.621 58.100 0.048 0.000 1.133 25 Y CB -0.078 38.400 38.460 0.030 0.000 0.987 25 Y HN 0.251 nan 8.280 nan 0.000 0.502 26 A N 0.953 123.828 122.820 0.091 0.000 1.841 26 A HA -0.238 4.082 4.320 0.000 0.000 0.216 26 A C 2.206 179.776 177.584 -0.024 0.000 1.199 26 A CA 2.079 54.118 52.037 0.004 0.000 0.621 26 A CB -0.843 18.190 19.000 0.054 0.000 0.835 26 A HN 0.529 nan 8.150 nan 0.000 0.445 27 R N -0.728 119.778 120.500 0.011 0.000 2.139 27 R HA -0.127 4.213 4.340 0.000 0.000 0.243 27 R C 0.971 177.267 176.300 -0.007 0.000 1.145 27 R CA 1.558 57.659 56.100 0.003 0.000 0.976 27 R CB -0.280 30.030 30.300 0.016 0.000 0.866 27 R HN 0.497 nan 8.270 nan 0.000 0.449 28 N N -1.710 116.991 118.700 0.003 0.000 2.220 28 N HA 0.001 4.741 4.740 0.000 0.000 0.195 28 N C 0.295 175.835 175.510 0.051 0.000 1.123 28 N CA 0.469 53.531 53.050 0.021 0.000 0.874 28 N CB 0.507 39.018 38.487 0.041 0.000 0.995 28 N HN 0.189 nan 8.380 nan 0.000 0.498 29 Y N 0.431 120.602 120.300 -0.216 0.000 3.224 29 Y HA 0.311 4.861 4.550 0.000 0.000 0.184 29 Y C 1.764 177.509 175.900 -0.259 0.000 0.891 29 Y CA -0.032 57.898 58.100 -0.283 0.000 1.736 29 Y CB -0.485 37.638 38.460 -0.562 0.000 1.411 29 Y HN -0.267 nan 8.280 nan 0.000 0.402 30 L N 0.438 121.490 121.223 -0.285 0.000 1.957 30 L HA -0.338 4.002 4.340 0.000 0.000 0.228 30 L C 2.298 179.053 176.870 -0.191 0.000 1.086 30 L CA 1.718 56.403 54.840 -0.259 0.000 0.796 30 L CB -1.200 40.770 42.059 -0.148 0.000 0.900 30 L HN 0.326 nan 8.230 nan 0.000 0.439 31 L N -0.594 120.559 121.223 -0.118 0.000 2.043 31 L HA -0.165 4.175 4.340 0.000 0.000 0.212 31 L C 0.433 177.246 176.870 -0.096 0.000 1.075 31 L CA 2.349 57.139 54.840 -0.084 0.000 0.752 31 L CB -2.847 39.183 42.059 -0.049 0.000 0.891 31 L HN 0.233 nan 8.230 nan 0.000 0.432 32 P HA -0.163 nan 4.420 nan 0.000 0.214 32 P C 1.494 178.717 177.300 -0.128 0.000 1.163 32 P CA 1.546 64.587 63.100 -0.099 0.000 0.889 32 P CB -0.087 31.559 31.700 -0.090 0.000 0.790 33 R N -1.967 118.408 120.500 -0.208 0.000 2.313 33 R HA 0.240 4.580 4.340 0.000 0.000 0.199 33 R C 1.214 177.412 176.300 -0.171 0.000 0.958 33 R CA 0.711 56.676 56.100 -0.226 0.000 1.047 33 R CB -0.450 29.611 30.300 -0.397 0.000 0.955 33 R HN 0.208 nan 8.270 nan 0.000 0.481 34 G N 1.497 110.211 108.800 -0.142 0.000 2.143 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 34 G C 0.450 175.290 174.900 -0.099 0.000 0.991 34 G CA 0.114 45.154 45.100 -0.100 0.000 0.689 34 G HN 0.327 nan 8.290 nan 0.000 0.522 35 L N -1.486 119.657 121.223 -0.133 0.000 2.685 35 L HA 0.706 5.046 4.340 0.000 0.000 0.233 35 L C 0.914 177.748 176.870 -0.061 0.000 1.173 35 L CA 0.400 55.179 54.840 -0.102 0.000 0.961 35 L CB -0.604 41.372 42.059 -0.138 0.000 1.217 35 L HN 0.956 nan 8.230 nan 0.000 0.478 36 A N -0.865 121.922 122.820 -0.056 0.000 2.402 36 A HA 0.713 5.033 4.320 0.000 0.000 0.295 36 A C -1.367 176.201 177.584 -0.028 0.000 1.001 36 A CA -0.483 51.538 52.037 -0.027 0.000 0.592 36 A CB 0.904 19.899 19.000 -0.008 0.000 1.404 36 A HN -0.173 nan 8.150 nan 0.000 0.493 37 V N -0.556 119.350 119.914 -0.012 0.000 3.181 37 V HA 0.581 4.701 4.120 0.000 0.000 0.308 37 V C -1.071 175.023 176.094 -0.001 0.000 1.214 37 V CA -0.727 61.567 62.300 -0.011 0.000 1.053 37 V CB 1.908 33.724 31.823 -0.011 0.000 1.069 37 V HN 0.884 nan 8.190 nan 0.000 0.441 38 L N 1.586 122.809 121.223 -0.000 0.000 2.349 38 L HA 0.546 4.886 4.340 0.000 0.000 0.275 38 L C 1.110 177.984 176.870 0.007 0.000 1.115 38 L CA 0.258 55.102 54.840 0.006 0.000 0.820 38 L CB 0.553 42.615 42.059 0.005 0.000 1.135 38 L HN 0.788 nan 8.230 nan 0.000 0.445 39 A N 1.423 124.250 122.820 0.011 0.000 2.626 39 A HA 0.189 4.509 4.320 0.000 0.000 0.238 39 A C 0.917 178.505 177.584 0.008 0.000 1.641 39 A CA 0.037 52.080 52.037 0.010 0.000 1.449 39 A CB -1.656 17.352 19.000 0.013 0.000 0.888 39 A HN 0.783 nan 8.150 nan 0.000 0.628 40 T N -2.836 111.721 114.554 0.005 0.000 2.898 40 T HA 0.176 4.526 4.350 0.000 0.000 0.301 40 T C 0.910 175.612 174.700 0.003 0.000 1.049 40 T CA -0.022 62.080 62.100 0.004 0.000 1.095 40 T CB 0.739 69.608 68.868 0.002 0.000 0.976 40 T HN 0.523 nan 8.240 nan 0.000 0.539 41 E N 1.473 121.675 120.200 0.003 0.000 2.086 41 E HA -0.171 4.179 4.350 0.000 0.000 0.200 41 E C 2.351 178.952 176.600 0.001 0.000 1.012 41 E CA 1.618 58.020 56.400 0.002 0.000 0.812 41 E CB -0.423 29.279 29.700 0.002 0.000 0.743 41 E HN 0.727 nan 8.360 nan 0.000 0.453 42 S N 1.104 116.805 115.700 0.001 0.000 2.414 42 S HA -0.198 4.272 4.470 0.000 0.000 0.225 42 S C 1.672 176.272 174.600 -0.000 0.000 1.041 42 S CA 1.618 59.818 58.200 -0.000 0.000 1.114 42 S CB -0.414 62.786 63.200 -0.001 0.000 1.064 42 S HN 0.274 nan 8.310 nan 0.000 0.420 43 N N 1.689 120.389 118.700 -0.001 0.000 2.061 43 N HA -0.103 4.637 4.740 0.000 0.000 0.193 43 N C 1.817 177.328 175.510 0.000 0.000 1.030 43 N CA 0.984 54.034 53.050 -0.001 0.000 0.856 43 N CB -0.938 37.548 38.487 -0.001 0.000 1.023 43 N HN 0.323 nan 8.380 nan 0.000 0.424 44 L N 1.163 122.387 121.223 0.001 0.000 2.010 44 L HA -0.288 4.052 4.340 0.000 0.000 0.219 44 L C 2.588 179.459 176.870 0.001 0.000 1.077 44 L CA 2.073 56.914 54.840 0.002 0.000 0.773 44 L CB -0.485 41.576 42.059 0.003 0.000 0.892 44 L HN 0.396 nan 8.230 nan 0.000 0.436 45 K N -0.003 120.397 120.400 0.001 0.000 2.062 45 K HA -0.066 4.254 4.320 0.000 0.000 0.205 45 K C 2.048 178.647 176.600 -0.000 0.000 1.051 45 K CA 1.215 57.502 56.287 0.000 0.000 0.941 45 K CB -0.414 32.087 32.500 0.000 0.000 0.719 45 K HN 0.156 nan 8.250 nan 0.000 0.440 46 A N 1.409 124.228 122.820 -0.001 0.000 2.076 46 A HA -0.116 4.204 4.320 0.000 0.000 0.220 46 A C 2.129 179.712 177.584 -0.002 0.000 1.160 46 A CA 1.431 53.467 52.037 -0.002 0.000 0.653 46 A CB -0.619 18.380 19.000 -0.002 0.000 0.801 46 A HN 0.436 nan 8.150 nan 0.000 0.455 47 L N -0.465 120.757 121.223 -0.001 0.000 2.005 47 L HA -0.105 4.235 4.340 0.000 0.000 0.207 47 L C 2.265 179.135 176.870 -0.001 0.000 1.072 47 L CA 2.348 57.188 54.840 -0.001 0.000 0.744 47 L CB -0.566 41.493 42.059 0.000 0.000 0.895 47 L HN 0.374 nan 8.230 nan 0.000 0.433 48 E N 0.202 120.402 120.200 -0.000 0.000 2.108 48 E HA -0.333 4.017 4.350 0.000 0.000 0.203 48 E C 2.049 178.648 176.600 -0.001 0.000 1.022 48 E CA 1.642 58.041 56.400 -0.001 0.000 0.823 48 E CB -0.470 29.230 29.700 -0.000 0.000 0.744 48 E HN 0.632 nan 8.360 nan 0.000 0.456 49 A N 1.592 124.411 122.820 -0.001 0.000 1.863 49 A HA -0.285 4.035 4.320 0.000 0.000 0.218 49 A C 2.260 179.842 177.584 -0.002 0.000 1.233 49 A CA 2.304 54.340 52.037 -0.002 0.000 0.655 49 A CB -0.842 18.157 19.000 -0.002 0.000 0.839 49 A HN 0.249 nan 8.150 nan 0.000 0.454 50 R N -1.149 119.350 120.500 -0.003 0.000 2.113 50 R HA -0.169 4.171 4.340 0.000 0.000 0.244 50 R C 2.038 178.335 176.300 -0.004 0.000 1.142 50 R CA 1.695 57.793 56.100 -0.003 0.000 0.953 50 R CB -0.574 29.724 30.300 -0.003 0.000 0.860 50 R HN 0.529 nan 8.270 nan 0.000 0.438 51 I N 1.381 121.949 120.570 -0.003 0.000 2.454 51 I HA -0.271 3.899 4.170 0.000 0.000 0.254 51 I C 2.420 178.534 176.117 -0.004 0.000 1.156 51 I CA 1.423 62.721 61.300 -0.004 0.000 1.433 51 I CB -0.619 37.380 38.000 -0.003 0.000 1.082 51 I HN 0.298 nan 8.210 nan 0.000 0.432 52 R N 1.162 121.660 120.500 -0.004 0.000 2.043 52 R HA 0.072 4.412 4.340 0.000 0.000 0.221 52 R C 2.405 178.702 176.300 -0.005 0.000 1.196 52 R CA 1.040 57.138 56.100 -0.004 0.000 0.949 52 R CB -1.118 29.181 30.300 -0.003 0.000 0.838 52 R HN 0.035 nan 8.270 nan 0.000 0.446 53 A N 1.708 124.526 122.820 -0.004 0.000 1.879 53 A HA -0.314 4.006 4.320 0.000 0.000 0.222 53 A C 2.253 179.833 177.584 -0.006 0.000 1.368 53 A CA 2.196 54.231 52.037 -0.004 0.000 0.707 53 A CB -1.265 17.733 19.000 -0.003 0.000 0.846 53 A HN 0.583 nan 8.150 nan 0.000 0.468 54 Q N -0.620 119.176 119.800 -0.006 0.000 2.576 54 Q HA -0.045 4.295 4.340 0.000 0.000 0.218 54 Q C 1.721 177.714 176.000 -0.012 0.000 0.983 54 Q CA 1.194 56.992 55.803 -0.008 0.000 0.920 54 Q CB -0.315 28.419 28.738 -0.007 0.000 0.973 54 Q HN 0.686 nan 8.270 nan 0.000 0.528 55 A N 0.100 122.913 122.820 -0.011 0.000 2.288 55 A HA 0.008 4.328 4.320 0.000 0.000 0.216 55 A C 1.559 179.134 177.584 -0.014 0.000 1.199 55 A CA 0.473 52.502 52.037 -0.013 0.000 0.891 55 A CB 0.284 19.277 19.000 -0.011 0.000 0.923 55 A HN 0.292 nan 8.150 nan 0.000 0.500 56 K N -1.103 119.291 120.400 -0.011 0.000 2.402 56 K HA 0.314 4.634 4.320 0.000 0.000 0.203 56 K C 1.534 178.128 176.600 -0.009 0.000 1.077 56 K CA 0.183 56.465 56.287 -0.010 0.000 1.051 56 K CB 0.140 32.637 32.500 -0.006 0.000 0.907 56 K HN 0.162 nan 8.250 nan 0.000 0.554 57 R N 0.624 121.119 120.500 -0.009 0.000 2.075 57 R HA 0.230 4.570 4.340 0.000 0.000 0.220 57 R C 1.577 177.870 176.300 -0.012 0.000 1.118 57 R CA 0.575 56.671 56.100 -0.007 0.000 0.986 57 R CB -0.095 30.203 30.300 -0.005 0.000 0.884 57 R HN 0.298 nan 8.270 nan 0.000 0.439 58 L N 0.960 122.171 121.223 -0.020 0.000 2.622 58 L HA 0.088 4.428 4.340 0.000 0.000 0.233 58 L C 0.683 177.524 176.870 -0.049 0.000 1.156 58 L CA 0.331 55.150 54.840 -0.035 0.000 0.866 58 L CB 0.182 42.219 42.059 -0.036 0.000 0.980 58 L HN 0.199 nan 8.230 nan 0.000 0.448 59 A N -1.410 121.390 122.820 -0.032 0.000 2.842 59 A HA 0.226 4.546 4.320 0.000 0.000 0.298 59 A C 1.114 178.688 177.584 -0.016 0.000 1.293 59 A CA -0.152 51.867 52.037 -0.031 0.000 0.959 59 A CB -0.033 18.954 19.000 -0.021 0.000 1.119 59 A HN 0.300 nan 8.150 nan 0.000 0.564 60 E N -0.891 119.301 120.200 -0.013 0.000 2.571 60 E HA 0.214 4.564 4.350 0.000 0.000 0.222 60 E C 1.388 178.000 176.600 0.020 0.000 0.904 60 E CA 0.357 56.760 56.400 0.005 0.000 1.157 60 E CB 0.320 30.025 29.700 0.009 0.000 1.158 60 E HN 0.316 nan 8.360 nan 0.000 0.540 61 R N -0.080 120.421 120.500 0.002 0.000 2.317 61 R HA 0.259 4.599 4.340 0.000 0.000 0.208 61 R C 1.074 177.360 176.300 -0.023 0.000 0.914 61 R CA 0.401 56.521 56.100 0.033 0.000 1.060 61 R CB 0.427 30.736 30.300 0.015 0.000 1.015 61 R HN -0.209 nan 8.270 nan 0.000 0.498 62 K N -0.865 119.502 120.400 -0.056 0.000 2.501 62 K HA 0.350 4.670 4.320 0.000 0.000 0.204 62 K C 0.273 176.882 176.600 0.016 0.000 1.067 62 K CA 0.162 56.424 56.287 -0.041 0.000 1.060 62 K CB 1.429 33.862 32.500 -0.112 0.000 0.873 62 K HN 0.090 nan 8.250 nan 0.000 0.540 63 A N 0.279 123.116 122.820 0.028 0.000 2.229 63 A HA 0.110 4.430 4.320 0.000 0.000 0.211 63 A C 1.107 178.716 177.584 0.042 0.000 1.193 63 A CA 0.347 52.400 52.037 0.028 0.000 0.879 63 A CB 0.340 19.351 19.000 0.017 0.000 0.911 63 A HN 0.050 nan 8.150 nan 0.000 0.492 64 E N -0.829 119.410 120.200 0.063 0.000 2.508 64 E HA 0.257 4.607 4.350 0.000 0.000 0.217 64 E C 1.494 178.143 176.600 0.081 0.000 0.896 64 E CA 0.788 57.226 56.400 0.064 0.000 1.118 64 E CB -0.345 29.392 29.700 0.060 0.000 1.133 64 E HN 0.408 nan 8.360 nan 0.000 0.526 65 A N 1.410 124.305 122.820 0.126 0.000 2.235 65 A HA -0.046 4.274 4.320 0.000 0.000 0.208 65 A C 1.320 178.961 177.584 0.095 0.000 1.172 65 A CA 0.755 52.871 52.037 0.131 0.000 0.786 65 A CB -0.011 19.134 19.000 0.242 0.000 0.804 65 A HN -0.031 nan 8.150 nan 0.000 0.479 66 E N -0.773 119.472 120.200 0.074 0.000 2.572 66 E HA 0.095 4.445 4.350 0.000 0.000 0.220 66 E C 0.080 176.702 176.600 0.037 0.000 0.945 66 E CA 0.023 56.454 56.400 0.051 0.000 1.070 66 E CB 0.383 30.111 29.700 0.046 0.000 1.090 66 E HN 0.518 nan 8.360 nan 0.000 0.506 67 R N 1.015 121.537 120.500 0.037 0.000 3.194 67 R HA 0.436 4.776 4.340 0.000 0.000 0.306 67 R C 0.628 176.941 176.300 0.022 0.000 1.347 67 R CA 0.041 56.157 56.100 0.026 0.000 1.540 67 R CB 0.512 30.827 30.300 0.025 0.000 1.352 67 R HN 0.038 nan 8.270 nan 0.000 0.621 68 L N -1.526 119.707 121.223 0.017 0.000 1.839 68 L HA -0.065 4.275 4.340 0.000 0.000 0.210 68 L C 0.660 177.530 176.870 -0.000 0.000 1.249 68 L CA 0.225 55.067 54.840 0.004 0.000 1.364 68 L CB -0.214 41.848 42.059 0.004 0.000 2.621 68 L HN 0.066 nan 8.230 nan 0.000 0.494 69 K N 0.761 121.170 120.400 0.015 0.000 2.616 69 K HA -0.018 4.302 4.320 0.000 0.000 0.192 69 K C 0.414 177.022 176.600 0.013 0.000 1.031 69 K CA 1.050 57.346 56.287 0.016 0.000 1.004 69 K CB 0.220 32.739 32.500 0.032 0.000 0.810 69 K HN 0.445 nan 8.250 nan 0.000 0.497 70 E N -0.252 119.955 120.200 0.010 0.000 2.514 70 E HA 0.024 4.374 4.350 0.000 0.000 0.215 70 E C 1.632 178.237 176.600 0.007 0.000 0.946 70 E CA 0.176 56.582 56.400 0.010 0.000 1.038 70 E CB 0.391 30.099 29.700 0.012 0.000 1.069 70 E HN 0.461 nan 8.360 nan 0.000 0.503 71 I N -2.625 117.947 120.570 0.004 0.000 3.035 71 I HA 0.072 4.242 4.170 0.000 0.000 0.271 71 I C 1.334 177.454 176.117 0.005 0.000 1.190 71 I CA 0.345 61.649 61.300 0.007 0.000 1.472 71 I CB 0.237 38.241 38.000 0.007 0.000 1.116 71 I HN -0.094 nan 8.210 nan 0.000 0.443 72 L N 1.176 122.392 121.223 -0.012 0.000 2.693 72 L HA 0.216 4.556 4.340 0.000 0.000 0.235 72 L C 1.804 178.665 176.870 -0.016 0.000 1.127 72 L CA 0.740 55.563 54.840 -0.027 0.000 0.914 72 L CB -0.044 41.969 42.059 -0.076 0.000 1.193 72 L HN 0.310 nan 8.230 nan 0.000 0.502 73 E N 0.005 120.203 120.200 -0.003 0.000 2.481 73 E HA -0.058 4.292 4.350 0.000 0.000 0.195 73 E C 1.225 177.830 176.600 0.008 0.000 1.047 73 E CA 0.755 57.158 56.400 0.005 0.000 0.867 73 E CB 0.340 30.046 29.700 0.010 0.000 0.858 73 E HN 0.474 nan 8.360 nan 0.000 0.513 74 N N -0.975 117.730 118.700 0.009 0.000 2.684 74 N HA 0.122 4.862 4.740 0.000 0.000 0.220 74 N C -0.673 174.849 175.510 0.020 0.000 1.037 74 N CA -0.295 52.763 53.050 0.013 0.000 0.975 74 N CB 0.105 38.599 38.487 0.013 0.000 1.426 74 N HN 0.053 nan 8.380 nan 0.000 0.450 75 L N 2.416 123.657 121.223 0.029 0.000 2.455 75 L HA 0.226 4.566 4.340 0.000 0.000 0.272 75 L C 0.480 177.379 176.870 0.048 0.000 1.174 75 L CA 0.274 55.149 54.840 0.058 0.000 0.869 75 L CB 0.144 42.261 42.059 0.098 0.000 1.130 75 L HN 0.382 nan 8.230 nan 0.000 0.474 76 T N 2.427 117.023 114.554 0.070 0.000 2.876 76 T HA 0.538 4.888 4.350 0.000 0.000 0.277 76 T C 0.990 175.718 174.700 0.048 0.000 0.997 76 T CA -0.493 61.631 62.100 0.040 0.000 0.966 76 T CB 0.767 69.655 68.868 0.034 0.000 1.312 76 T HN 0.549 nan 8.240 nan 0.000 0.598 77 L N -0.895 120.333 121.223 0.009 0.000 2.541 77 L HA 0.338 4.678 4.340 0.000 0.000 0.187 77 L C 0.318 177.215 176.870 0.046 0.000 1.098 77 L CA -0.334 54.492 54.840 -0.024 0.000 0.846 77 L CB -0.832 41.185 42.059 -0.070 0.000 1.151 77 L HN 0.839 nan 8.230 nan 0.000 0.492 78 T N 3.017 117.591 114.554 0.033 0.000 0.587 78 T HA -0.115 4.235 4.350 0.000 0.000 0.768 78 T C -0.664 174.053 174.700 0.028 0.000 0.992 78 T CA 0.304 62.422 62.100 0.030 0.000 4.050 78 T CB -0.394 68.493 68.868 0.033 0.000 2.287 78 T HN 0.064 nan 8.240 nan 0.000 0.395 79 I N 5.816 126.398 120.570 0.020 0.000 2.545 79 I HA 0.380 4.550 4.170 0.000 0.000 0.292 79 I C -2.206 173.914 176.117 0.005 0.000 1.040 79 I CA -2.988 58.322 61.300 0.017 0.000 1.068 79 I CB 1.855 39.867 38.000 0.020 0.000 1.251 79 I HN 0.257 nan 8.210 nan 0.000 0.424 80 P HA 0.157 nan 4.420 nan 0.000 0.237 80 P C -0.278 177.015 177.300 -0.010 0.000 1.788 80 P CA -0.016 63.081 63.100 -0.006 0.000 1.061 80 P CB -0.040 31.661 31.700 0.002 0.000 1.967 81 V N 2.799 122.697 119.914 -0.025 0.000 2.546 81 V HA 0.244 4.364 4.120 0.000 0.000 0.284 81 V C 1.137 177.177 176.094 -0.090 0.000 1.050 81 V CA -0.719 61.558 62.300 -0.037 0.000 0.981 81 V CB 1.113 32.915 31.823 -0.036 0.000 0.990 81 V HN 0.292 nan 8.190 nan 0.000 0.474 82 R N 2.800 123.259 120.500 -0.068 0.000 2.449 82 R HA 0.523 4.863 4.340 0.000 0.000 0.296 82 R C -0.195 175.719 176.300 -0.643 0.000 1.047 82 R CA 0.521 56.539 56.100 -0.137 0.000 1.018 82 R CB 0.265 30.649 30.300 0.141 0.000 0.962 82 R HN 0.958 nan 8.270 nan 0.000 0.428 83 A N 2.333 124.557 122.820 -0.993 0.000 2.581 83 A HA 0.660 4.980 4.320 0.000 0.000 0.290 83 A C -0.859 176.161 177.584 -0.939 0.000 1.119 83 A CA -0.415 50.769 52.037 -1.423 0.000 0.670 83 A CB 1.806 20.479 19.000 -0.546 0.000 1.280 83 A HN 0.724 nan 8.150 nan 0.000 0.425 84 G N 0.503 109.038 108.800 -0.442 0.000 3.881 84 G HA2 0.546 4.506 3.960 0.000 0.000 0.319 84 G HA3 0.546 4.506 3.960 0.000 0.000 0.319 84 G C -0.037 174.880 174.900 0.029 0.000 1.472 84 G CA 0.555 45.669 45.100 0.023 0.000 0.851 84 G HN 0.925 nan 8.290 nan 0.000 0.495 85 E N 0.040 120.224 120.200 -0.027 0.000 2.952 85 E HA -0.292 4.058 4.350 0.000 0.000 0.355 85 E C 1.533 178.123 176.600 -0.015 0.000 1.430 85 E CA 1.564 57.956 56.400 -0.013 0.000 1.310 85 E CB -1.451 28.257 29.700 0.013 0.000 1.735 85 E HN 0.392 nan 8.360 nan 0.000 0.535 86 T N 1.594 116.153 114.554 0.009 0.000 2.523 86 T HA -0.118 4.232 4.350 0.000 0.000 0.253 86 T C 0.833 175.551 174.700 0.029 0.000 1.139 86 T CA 1.589 63.698 62.100 0.015 0.000 1.230 86 T CB -0.263 68.620 68.868 0.025 0.000 0.871 86 T HN 0.114 nan 8.240 nan 0.000 0.396 87 K N 2.266 122.703 120.400 0.062 0.000 2.466 87 K HA 0.074 4.394 4.320 0.000 0.000 0.278 87 K C -0.150 176.519 176.600 0.115 0.000 1.048 87 K CA 0.146 56.491 56.287 0.096 0.000 1.088 87 K CB -0.410 32.160 32.500 0.118 0.000 0.884 87 K HN 0.223 nan 8.250 nan 0.000 0.478 88 I N 5.455 126.078 120.570 0.087 0.000 2.720 88 I HA -0.056 4.114 4.170 0.000 0.000 0.287 88 I C 0.991 177.253 176.117 0.242 0.000 1.090 88 I CA -0.175 61.155 61.300 0.050 0.000 1.384 88 I CB 0.483 38.505 38.000 0.038 0.000 1.420 88 I HN 0.607 nan 8.210 nan 0.000 0.575 89 Y N 3.316 123.629 120.300 0.020 0.000 2.612 89 Y HA 0.140 4.690 4.550 0.000 0.000 0.239 89 Y C 1.786 177.695 175.900 0.015 0.000 0.995 89 Y CA -0.557 57.552 58.100 0.015 0.000 1.026 89 Y CB -1.281 37.187 38.460 0.013 0.000 1.046 89 Y HN 0.505 nan 8.280 nan 0.000 0.467 90 G N 1.546 110.472 108.800 0.211 0.000 2.428 90 G HA2 0.311 4.271 3.960 0.000 0.000 0.293 90 G HA3 0.311 4.271 3.960 0.000 0.000 0.293 90 G C 0.092 175.039 174.900 0.077 0.000 1.059 90 G CA -0.105 45.061 45.100 0.110 0.000 1.194 90 G HN 0.412 nan 8.290 nan 0.000 0.435 91 S N 0.926 116.665 115.700 0.064 0.000 2.559 91 S HA 0.028 4.498 4.470 0.000 0.000 0.282 91 S C 0.465 175.084 174.600 0.031 0.000 1.336 91 S CA -0.418 57.810 58.200 0.046 0.000 1.037 91 S CB 1.713 64.934 63.200 0.034 0.000 0.853 91 S HN 1.144 nan 8.310 nan 0.000 0.523 92 V N 4.188 124.116 119.914 0.024 0.000 2.304 92 V HA 0.435 4.555 4.120 0.000 0.000 0.262 92 V C 0.701 176.791 176.094 -0.007 0.000 1.061 92 V CA 0.166 62.474 62.300 0.013 0.000 0.872 92 V CB -0.376 31.461 31.823 0.024 0.000 1.077 92 V HN 1.248 nan 8.190 nan 0.000 0.480 93 T N 3.944 118.495 114.554 -0.004 0.000 2.793 93 T HA 0.558 4.908 4.350 0.000 0.000 0.299 93 T C 1.398 176.090 174.700 -0.013 0.000 1.038 93 T CA 0.158 62.251 62.100 -0.012 0.000 0.948 93 T CB 1.207 70.072 68.868 -0.005 0.000 1.231 93 T HN 0.903 nan 8.240 nan 0.000 0.538 94 A N 0.258 123.071 122.820 -0.011 0.000 1.970 94 A HA 0.072 4.392 4.320 0.000 0.000 0.216 94 A C 2.321 179.908 177.584 0.005 0.000 1.170 94 A CA 0.713 52.749 52.037 -0.002 0.000 0.645 94 A CB -0.675 18.326 19.000 0.001 0.000 0.816 94 A HN 0.847 nan 8.150 nan 0.000 0.447 95 K N 0.176 120.578 120.400 0.003 0.000 2.147 95 K HA -0.126 4.194 4.320 0.000 0.000 0.205 95 K C 1.036 177.638 176.600 0.004 0.000 1.049 95 K CA 1.272 57.562 56.287 0.005 0.000 0.936 95 K CB -0.249 32.253 32.500 0.004 0.000 0.722 95 K HN 0.407 nan 8.250 nan 0.000 0.446 96 D N 1.569 121.971 120.400 0.003 0.000 2.088 96 D HA -0.109 4.531 4.640 0.000 0.000 0.196 96 D C 2.103 178.402 176.300 -0.002 0.000 0.983 96 D CA 1.054 55.056 54.000 0.003 0.000 0.846 96 D CB -0.448 40.355 40.800 0.006 0.000 0.992 96 D HN 0.071 nan 8.370 nan 0.000 0.448 97 I N 1.679 122.246 120.570 -0.005 0.000 2.091 97 I HA -0.376 3.794 4.170 0.000 0.000 0.240 97 I C 2.595 178.699 176.117 -0.023 0.000 1.046 97 I CA 1.611 62.903 61.300 -0.014 0.000 1.306 97 I CB -0.514 37.479 38.000 -0.011 0.000 1.018 97 I HN -0.044 nan 8.210 nan 0.000 0.404 98 A N 0.477 123.293 122.820 -0.007 0.000 1.852 98 A HA -0.364 3.956 4.320 0.000 0.000 0.217 98 A C 2.277 179.851 177.584 -0.016 0.000 1.215 98 A CA 2.478 54.512 52.037 -0.006 0.000 0.641 98 A CB -1.125 17.885 19.000 0.016 0.000 0.838 98 A HN 0.594 nan 8.150 nan 0.000 0.450 99 E N -0.256 119.940 120.200 -0.007 0.000 2.063 99 E HA -0.249 4.101 4.350 0.000 0.000 0.221 99 E C 1.797 178.390 176.600 -0.012 0.000 1.052 99 E CA 1.750 58.147 56.400 -0.005 0.000 0.891 99 E CB -0.381 29.320 29.700 0.000 0.000 0.792 99 E HN 0.538 nan 8.360 nan 0.000 0.482 100 A N 0.118 122.930 122.820 -0.013 0.000 2.261 100 A HA 0.018 4.338 4.320 0.000 0.000 0.208 100 A C 1.615 179.175 177.584 -0.040 0.000 1.223 100 A CA 0.344 52.373 52.037 -0.013 0.000 0.833 100 A CB -0.111 18.887 19.000 -0.003 0.000 0.830 100 A HN 0.377 nan 8.150 nan 0.000 0.483 101 L N -1.316 119.867 121.223 -0.067 0.000 2.388 101 L HA 0.181 4.521 4.340 0.000 0.000 0.209 101 L C 2.270 179.086 176.870 -0.089 0.000 1.061 101 L CA 2.007 56.768 54.840 -0.131 0.000 0.834 101 L CB -0.717 41.247 42.059 -0.158 0.000 1.029 101 L HN 0.299 nan 8.230 nan 0.000 0.473 102 S N -0.279 115.391 115.700 -0.050 0.000 2.465 102 S HA -0.126 4.344 4.470 0.000 0.000 0.241 102 S C 1.781 176.380 174.600 -0.003 0.000 1.000 102 S CA 1.447 59.633 58.200 -0.024 0.000 0.964 102 S CB -0.136 63.056 63.200 -0.013 0.000 0.763 102 S HN 0.618 nan 8.310 nan 0.000 0.512 103 R N -1.054 119.448 120.500 0.004 0.000 2.568 103 R HA 0.296 4.636 4.340 0.000 0.000 0.254 103 R C 2.161 178.491 176.300 0.050 0.000 0.925 103 R CA 0.096 56.209 56.100 0.022 0.000 1.025 103 R CB -0.232 30.077 30.300 0.015 0.000 1.428 103 R HN 0.376 nan 8.270 nan 0.000 0.573 104 Q N 0.372 120.217 119.800 0.076 0.000 2.123 104 Q HA -0.010 4.330 4.340 0.000 0.000 0.196 104 Q C 1.120 177.301 176.000 0.302 0.000 0.958 104 Q CA 1.260 57.165 55.803 0.170 0.000 0.841 104 Q CB 0.398 29.252 28.738 0.193 0.000 0.915 104 Q HN 0.556 nan 8.270 nan 0.000 0.455 105 H N -3.035 116.025 119.070 -0.016 0.000 2.481 105 H HA 0.305 4.861 4.556 0.000 0.000 0.291 105 H C 0.974 176.293 175.328 -0.016 0.000 1.009 105 H CA 0.312 56.350 56.048 -0.017 0.000 1.282 105 H CB 1.468 31.217 29.762 -0.022 0.000 1.457 105 H HN 0.438 nan 8.280 nan 0.000 0.525 106 G N 1.000 109.861 108.800 0.103 0.000 2.738 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.195 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.195 106 G C 0.220 175.126 174.900 0.009 0.000 1.001 106 G CA 0.029 45.155 45.100 0.042 0.000 0.759 106 G HN 0.127 nan 8.290 nan 0.000 0.494 107 V N 2.028 121.935 119.914 -0.011 0.000 3.209 107 V HA 0.335 4.455 4.120 0.000 0.000 0.305 107 V C 1.034 177.104 176.094 -0.039 0.000 1.127 107 V CA 1.237 63.515 62.300 -0.037 0.000 1.235 107 V CB 1.076 32.851 31.823 -0.080 0.000 0.987 107 V HN 0.368 nan 8.190 nan 0.000 0.499 108 T N 5.468 120.002 114.554 -0.033 0.000 2.795 108 T HA 0.753 5.103 4.350 0.000 0.000 0.282 108 T C -0.244 174.447 174.700 -0.015 0.000 0.980 108 T CA -0.132 61.959 62.100 -0.015 0.000 1.012 108 T CB 0.582 69.453 68.868 0.004 0.000 0.936 108 T HN 0.650 nan 8.240 nan 0.000 0.457 109 I N -1.084 119.495 120.570 0.014 0.000 3.066 109 I HA 0.530 4.700 4.170 0.000 0.000 0.307 109 I C -1.563 174.625 176.117 0.118 0.000 1.366 109 I CA -1.327 60.025 61.300 0.086 0.000 0.972 109 I CB 2.267 40.274 38.000 0.012 0.000 1.307 109 I HN 0.317 nan 8.210 nan 0.000 0.470 110 D N 4.279 124.793 120.400 0.190 0.000 2.210 110 D HA 0.248 4.888 4.640 0.000 0.000 0.249 110 D C -1.903 174.462 176.300 0.108 0.000 1.078 110 D CA -1.193 52.867 54.000 0.101 0.000 0.875 110 D CB 1.938 42.763 40.800 0.041 0.000 1.175 110 D HN 0.417 nan 8.370 nan 0.000 0.440 111 P HA -0.062 nan 4.420 nan 0.000 0.239 111 P C 0.489 177.799 177.300 0.018 0.000 1.184 111 P CA 0.809 63.934 63.100 0.042 0.000 0.760 111 P CB 0.410 32.123 31.700 0.021 0.000 0.884 112 K N -0.995 119.403 120.400 -0.004 0.000 2.399 112 K HA 0.188 4.508 4.320 0.000 0.000 0.196 112 K C 1.700 178.234 176.600 -0.109 0.000 1.103 112 K CA -0.195 56.065 56.287 -0.044 0.000 0.986 112 K CB 0.320 32.796 32.500 -0.040 0.000 0.952 112 K HN -0.136 nan 8.250 nan 0.000 0.541 113 R N 1.190 121.585 120.500 -0.176 0.000 2.323 113 R HA 0.135 4.475 4.340 0.000 0.000 0.198 113 R C 1.614 177.605 176.300 -0.515 0.000 0.988 113 R CA 0.350 56.156 56.100 -0.491 0.000 1.041 113 R CB -0.339 29.449 30.300 -0.853 0.000 0.926 113 R HN 0.245 nan 8.270 nan 0.000 0.476 114 L N 0.159 121.322 121.223 -0.100 0.000 2.179 114 L HA 0.060 4.400 4.340 0.000 0.000 0.208 114 L C 0.763 177.631 176.870 -0.003 0.000 1.096 114 L CA 0.726 55.609 54.840 0.072 0.000 0.779 114 L CB -0.351 41.757 42.059 0.083 0.000 0.922 114 L HN 0.172 nan 8.230 nan 0.000 0.443 115 A N 0.740 123.524 122.820 -0.061 0.000 2.667 115 A HA -0.211 4.109 4.320 0.000 0.000 0.298 115 A C -0.063 177.496 177.584 -0.041 0.000 1.483 115 A CA 0.327 52.331 52.037 -0.055 0.000 0.738 115 A CB -2.064 16.902 19.000 -0.057 0.000 1.067 115 A HN 0.250 nan 8.150 nan 0.000 0.451 116 L N 1.120 122.318 121.223 -0.041 0.000 2.353 116 L HA 0.434 4.774 4.340 0.000 0.000 0.269 116 L C 1.389 178.227 176.870 -0.053 0.000 1.085 116 L CA 0.515 55.322 54.840 -0.054 0.000 0.938 116 L CB 0.116 42.145 42.059 -0.050 0.000 1.312 116 L HN 0.623 nan 8.230 nan 0.000 0.429 117 E N 2.597 122.765 120.200 -0.054 0.000 2.021 117 E HA -0.180 4.170 4.350 0.000 0.000 0.200 117 E C -0.002 176.572 176.600 -0.042 0.000 1.015 117 E CA 1.216 57.590 56.400 -0.043 0.000 0.824 117 E CB -0.017 29.660 29.700 -0.039 0.000 0.762 117 E HN 0.489 nan 8.360 nan 0.000 0.454 118 K N 0.681 121.050 120.400 -0.053 0.000 2.166 118 K HA 0.233 4.553 4.320 0.000 0.000 0.245 118 K C -2.178 174.385 176.600 -0.061 0.000 0.967 118 K CA -2.268 53.990 56.287 -0.047 0.000 0.863 118 K CB 1.656 34.133 32.500 -0.040 0.000 1.107 118 K HN 0.021 nan 8.250 nan 0.000 0.436 119 P HA 0.048 nan 4.420 nan 0.000 0.259 119 P C 0.308 177.580 177.300 -0.047 0.000 1.480 119 P CA 0.493 63.568 63.100 -0.040 0.000 0.842 119 P CB -0.252 31.438 31.700 -0.017 0.000 1.513 120 I N -1.747 118.774 120.570 -0.081 0.000 4.891 120 I HA -0.438 3.732 4.170 0.000 0.000 0.038 120 I C 0.709 176.829 176.117 0.005 0.000 0.635 120 I CA 1.658 62.902 61.300 -0.093 0.000 0.296 120 I CB -1.611 36.316 38.000 -0.122 0.000 0.368 120 I HN 0.171 nan 8.210 nan 0.000 0.150 121 K N 1.768 122.192 120.400 0.040 0.000 3.393 121 K HA -0.183 4.137 4.320 0.000 0.000 0.272 121 K C -0.654 176.001 176.600 0.092 0.000 1.004 121 K CA 1.456 57.782 56.287 0.065 0.000 0.764 121 K CB -0.559 31.973 32.500 0.052 0.000 1.373 121 K HN 0.466 nan 8.250 nan 0.000 0.458 122 E N 1.166 121.444 120.200 0.130 0.000 2.748 122 E HA 0.106 4.456 4.350 0.000 0.000 0.320 122 E C -0.623 176.063 176.600 0.143 0.000 0.996 122 E CA -0.578 55.906 56.400 0.139 0.000 0.835 122 E CB 0.836 30.645 29.700 0.182 0.000 1.265 122 E HN 0.292 nan 8.360 nan 0.000 0.420 123 L N 1.664 122.900 121.223 0.022 0.000 2.473 123 L HA 0.621 4.961 4.340 0.000 0.000 0.268 123 L C 1.145 177.900 176.870 -0.190 0.000 1.215 123 L CA 0.977 55.782 54.840 -0.058 0.000 0.823 123 L CB 0.457 42.471 42.059 -0.075 0.000 1.099 123 L HN 0.853 nan 8.230 nan 0.000 0.483 124 G N 0.932 109.556 108.800 -0.294 0.000 2.340 124 G HA2 0.014 3.974 3.960 0.000 0.000 0.282 124 G HA3 0.014 3.974 3.960 0.000 0.000 0.282 124 G C -1.636 172.964 174.900 -0.500 0.000 1.312 124 G CA -0.812 44.045 45.100 -0.405 0.000 0.942 124 G HN 0.375 nan 8.290 nan 0.000 0.495 125 E N 0.606 120.538 120.200 -0.446 0.000 2.055 125 E HA 0.406 4.756 4.350 0.000 0.000 0.274 125 E C -1.242 175.200 176.600 -0.264 0.000 0.949 125 E CA -0.190 56.041 56.400 -0.282 0.000 0.775 125 E CB 1.100 30.718 29.700 -0.137 0.000 1.097 125 E HN 0.446 nan 8.360 nan 0.000 0.404 126 Y N 1.081 121.378 120.300 -0.005 0.000 2.342 126 Y HA 0.219 4.769 4.550 0.000 0.000 0.338 126 Y C 0.504 176.403 175.900 -0.002 0.000 0.965 126 Y CA -0.955 57.143 58.100 -0.003 0.000 1.159 126 Y CB 1.353 39.811 38.460 -0.004 0.000 1.157 126 Y HN 0.151 nan 8.280 nan 0.000 0.486 127 V N 6.310 126.328 119.914 0.174 0.000 2.154 127 V HA 0.107 4.227 4.120 0.000 0.000 0.265 127 V C 0.263 176.404 176.094 0.079 0.000 1.293 127 V CA -0.335 62.022 62.300 0.096 0.000 1.205 127 V CB -0.777 31.084 31.823 0.063 0.000 1.306 127 V HN 0.646 nan 8.190 nan 0.000 0.479 128 L N 1.934 123.200 121.223 0.071 0.000 2.739 128 L HA 0.529 4.869 4.340 0.000 0.000 0.175 128 L C 0.837 177.731 176.870 0.041 0.000 1.140 128 L CA 0.821 55.684 54.840 0.038 0.000 1.033 128 L CB 0.505 42.572 42.059 0.014 0.000 1.834 128 L HN 0.463 nan 8.230 nan 0.000 0.498 129 T N -1.310 113.269 114.554 0.042 0.000 3.172 129 T HA 0.272 4.622 4.350 0.000 0.000 0.320 129 T C -0.855 173.899 174.700 0.089 0.000 1.085 129 T CA -0.348 61.784 62.100 0.054 0.000 1.052 129 T CB 0.719 69.601 68.868 0.023 0.000 1.107 129 T HN 0.245 nan 8.240 nan 0.000 0.458 130 Y N 3.289 123.565 120.300 -0.040 0.000 2.904 130 Y HA 0.680 5.230 4.550 0.000 0.000 0.496 130 Y C 0.706 176.566 175.900 -0.066 0.000 1.469 130 Y CA -0.055 58.014 58.100 -0.052 0.000 2.106 130 Y CB 0.394 38.822 38.460 -0.052 0.000 1.782 130 Y HN 0.599 nan 8.280 nan 0.000 0.670 131 K N -0.342 119.776 120.400 -0.470 0.000 2.736 131 K HA 0.279 4.599 4.320 0.000 0.000 0.290 131 K C -2.987 173.343 176.600 -0.450 0.000 1.033 131 K CA -1.469 54.564 56.287 -0.422 0.000 0.852 131 K CB 2.063 34.321 32.500 -0.404 0.000 1.494 131 K HN 0.280 nan 8.250 nan 0.000 0.378 132 P HA 0.416 nan 4.420 nan 0.000 0.310 132 P C -0.931 175.931 177.300 -0.729 0.000 1.292 132 P CA -0.031 62.813 63.100 -0.426 0.000 0.861 132 P CB 1.006 32.565 31.700 -0.236 0.000 1.337 133 H N -3.582 115.474 119.070 -0.023 0.000 1.452 133 H HA -0.217 4.339 4.556 0.000 0.000 0.090 133 H C -1.844 173.486 175.328 0.004 0.000 0.968 133 H CA 0.407 56.450 56.048 -0.008 0.000 1.901 133 H CB -3.578 26.181 29.762 -0.004 0.000 2.257 133 H HN 0.266 nan 8.280 nan 0.000 0.961 134 P HA -0.021 nan 4.420 nan 0.000 0.238 134 P C -0.427 176.878 177.300 0.007 0.000 1.090 134 P CA 1.186 64.374 63.100 0.146 0.000 0.944 134 P CB -0.140 31.718 31.700 0.263 0.000 0.881 135 E N 1.056 121.258 120.200 0.004 0.000 2.418 135 E HA 0.193 4.543 4.350 0.000 0.000 0.261 135 E C -0.033 176.587 176.600 0.033 0.000 1.070 135 E CA -0.254 56.145 56.400 -0.002 0.000 0.931 135 E CB 0.830 30.535 29.700 0.008 0.000 0.954 135 E HN 0.115 nan 8.360 nan 0.000 0.439 136 V N 4.324 124.281 119.914 0.072 0.000 2.443 136 V HA 0.271 4.391 4.120 0.000 0.000 0.272 136 V C -2.576 173.569 176.094 0.085 0.000 1.002 136 V CA -2.204 60.141 62.300 0.075 0.000 0.840 136 V CB 1.389 33.256 31.823 0.072 0.000 1.042 136 V HN 0.489 nan 8.190 nan 0.000 0.446 137 P HA 0.415 nan 4.420 nan 0.000 0.280 137 P C -0.421 176.892 177.300 0.022 0.000 1.244 137 P CA 0.027 63.155 63.100 0.047 0.000 0.784 137 P CB 1.380 33.102 31.700 0.036 0.000 0.913 138 I N 0.878 121.458 120.570 0.017 0.000 3.076 138 I HA 0.519 4.689 4.170 0.000 0.000 0.313 138 I C 0.373 176.503 176.117 0.022 0.000 1.053 138 I CA -1.217 60.080 61.300 -0.005 0.000 1.048 138 I CB 1.208 39.182 38.000 -0.044 0.000 1.264 138 I HN 0.274 nan 8.210 nan 0.000 0.498 139 Q N 2.050 121.862 119.800 0.020 0.000 2.353 139 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 139 Q C -1.857 174.172 176.000 0.048 0.000 1.045 139 Q CA -0.829 55.001 55.803 0.045 0.000 0.811 139 Q CB 2.599 31.357 28.738 0.033 0.000 1.305 139 Q HN 0.557 nan 8.270 nan 0.000 0.447 140 L N 3.033 124.315 121.223 0.098 0.000 2.346 140 L HA 0.516 4.856 4.340 0.000 0.000 0.276 140 L C -1.534 175.382 176.870 0.078 0.000 1.006 140 L CA -0.133 54.768 54.840 0.102 0.000 0.817 140 L CB 1.648 43.807 42.059 0.166 0.000 1.272 140 L HN 0.577 nan 8.230 nan 0.000 0.421 141 K N 5.536 125.957 120.400 0.035 0.000 2.478 141 K HA 0.402 4.722 4.320 0.000 0.000 0.236 141 K C -0.998 175.600 176.600 -0.003 0.000 1.021 141 K CA -0.730 55.550 56.287 -0.012 0.000 1.010 141 K CB 1.176 33.666 32.500 -0.017 0.000 1.331 141 K HN 0.525 nan 8.250 nan 0.000 0.470 142 V N 0.567 120.482 119.914 0.001 0.000 2.450 142 V HA 0.052 4.172 4.120 0.000 0.000 0.281 142 V C 0.655 176.727 176.094 -0.036 0.000 1.019 142 V CA -0.267 62.039 62.300 0.010 0.000 1.062 142 V CB 0.686 32.541 31.823 0.053 0.000 0.979 142 V HN 0.551 nan 8.190 nan 0.000 0.477 143 S N 3.250 118.930 115.700 -0.033 0.000 2.745 143 S HA 0.853 5.323 4.470 0.000 0.000 0.292 143 S C 0.123 174.680 174.600 -0.072 0.000 1.127 143 S CA -0.360 57.811 58.200 -0.048 0.000 1.007 143 S CB 1.811 64.992 63.200 -0.033 0.000 1.165 143 S HN 0.671 nan 8.310 nan 0.000 0.544 144 V N -0.324 119.544 119.914 -0.077 0.000 4.247 144 V HA 0.732 4.852 4.120 0.000 0.000 0.284 144 V C -0.158 175.889 176.094 -0.079 0.000 1.349 144 V CA -0.646 61.588 62.300 -0.110 0.000 0.885 144 V CB -0.048 31.708 31.823 -0.112 0.000 1.296 144 V HN 0.930 nan 8.190 nan 0.000 0.458 145 V N -1.148 118.722 119.914 -0.073 0.000 3.670 145 V HA 0.257 4.377 4.120 0.000 0.000 0.524 145 V C -0.144 175.939 176.094 -0.018 0.000 0.682 145 V CA 0.450 62.730 62.300 -0.032 0.000 2.081 145 V CB -1.701 30.110 31.823 -0.019 0.000 2.492 145 V HN 2.514 nan 8.190 nan 0.000 0.515 146 A N 0.000 122.826 122.820 0.009 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