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 2x9u_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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 2.478 122.896 120.400 0.029 0.000 2.244 2 K HA 0.787 5.107 4.320 0.000 0.000 0.260 2 K C -1.071 175.546 176.600 0.029 0.000 0.951 2 K CA -0.597 55.706 56.287 0.028 0.000 0.826 2 K CB 2.006 34.517 32.500 0.019 0.000 1.108 2 K HN 0.610 nan 8.250 nan 0.000 0.433 3 V N -0.985 118.949 119.914 0.034 0.000 3.147 3 V HA 0.575 4.695 4.120 0.000 0.000 0.306 3 V C -0.455 175.656 176.094 0.028 0.000 1.209 3 V CA -1.256 61.062 62.300 0.031 0.000 1.023 3 V CB 1.823 33.669 31.823 0.039 0.000 1.059 3 V HN 0.627 nan 8.190 nan 0.000 0.435 4 I N 2.999 123.581 120.570 0.020 0.000 2.304 4 I HA 0.393 4.563 4.170 0.000 0.000 0.291 4 I C 0.101 176.228 176.117 0.017 0.000 1.018 4 I CA -0.285 61.025 61.300 0.016 0.000 1.260 4 I CB 1.164 39.169 38.000 0.009 0.000 1.390 4 I HN 0.495 nan 8.210 nan 0.000 0.475 5 L N 6.980 128.217 121.223 0.023 0.000 2.479 5 L HA 0.319 4.659 4.340 0.000 0.000 0.248 5 L C -0.112 176.766 176.870 0.013 0.000 1.205 5 L CA -0.429 54.425 54.840 0.025 0.000 0.817 5 L CB 0.371 42.451 42.059 0.036 0.000 1.162 5 L HN 0.542 nan 8.230 nan 0.000 0.486 6 L N 0.467 121.696 121.223 0.010 0.000 2.742 6 L HA 0.398 4.738 4.340 0.000 0.000 0.317 6 L C -0.601 176.270 176.870 0.001 0.000 1.306 6 L CA 0.064 54.905 54.840 0.002 0.000 0.692 6 L CB 0.171 42.226 42.059 -0.007 0.000 1.065 6 L HN 0.618 nan 8.230 nan 0.000 0.538 7 E N 0.414 120.620 120.200 0.010 0.000 2.661 7 E HA 0.126 4.476 4.350 0.000 0.000 0.251 7 E C -2.598 174.017 176.600 0.026 0.000 1.168 7 E CA -0.730 55.677 56.400 0.012 0.000 0.537 7 E CB 0.665 30.367 29.700 0.003 0.000 1.052 7 E HN 0.046 nan 8.360 nan 0.000 0.441 8 P HA -0.172 nan 4.420 nan 0.000 0.273 8 P C -0.649 176.680 177.300 0.047 0.000 1.159 8 P CA 0.820 63.939 63.100 0.033 0.000 0.756 8 P CB 0.375 32.090 31.700 0.024 0.000 0.753 9 L N 0.149 121.404 121.223 0.053 0.000 2.974 9 L HA 0.663 5.003 4.340 0.000 0.000 0.223 9 L C 0.143 177.042 176.870 0.049 0.000 1.936 9 L CA 0.152 55.034 54.840 0.069 0.000 2.503 9 L CB -0.285 41.834 42.059 0.100 0.000 2.405 9 L HN 0.238 nan 8.230 nan 0.000 0.621 10 E N -0.227 120.000 120.200 0.044 0.000 2.304 10 E HA 0.259 4.609 4.350 0.000 0.000 0.277 10 E C -0.741 175.865 176.600 0.009 0.000 0.898 10 E CA -0.007 56.406 56.400 0.022 0.000 0.764 10 E CB 1.687 31.398 29.700 0.017 0.000 1.216 10 E HN 0.514 nan 8.360 nan 0.000 0.419 11 N N 1.823 120.524 118.700 0.002 0.000 2.804 11 N HA -0.268 4.472 4.740 0.000 0.000 0.220 11 N C -0.517 174.993 175.510 0.001 0.000 0.878 11 N CA 2.403 55.450 53.050 -0.006 0.000 1.387 11 N CB -1.166 37.307 38.487 -0.023 0.000 0.940 11 N HN 0.472 nan 8.380 nan 0.000 0.592 12 L N -3.910 117.320 121.223 0.012 0.000 2.436 12 L HA 0.939 5.279 4.340 0.000 0.000 0.268 12 L C 0.406 177.299 176.870 0.039 0.000 0.974 12 L CA -0.297 54.558 54.840 0.025 0.000 0.826 12 L CB 2.165 44.244 42.059 0.032 0.000 1.291 12 L HN 0.182 nan 8.230 nan 0.000 0.406 13 G N 0.288 109.109 108.800 0.034 0.000 2.325 13 G HA2 0.361 4.321 3.960 0.000 0.000 0.295 13 G HA3 0.361 4.321 3.960 0.000 0.000 0.295 13 G C -1.713 173.203 174.900 0.026 0.000 1.274 13 G CA -0.321 44.801 45.100 0.036 0.000 0.857 13 G HN 0.797 nan 8.290 nan 0.000 0.499 14 D N -0.075 120.339 120.400 0.024 0.000 4.847 14 D HA -0.073 4.567 4.640 0.000 0.000 0.237 14 D C 1.167 177.476 176.300 0.016 0.000 1.164 14 D CA 0.994 55.004 54.000 0.017 0.000 1.196 14 D CB -0.999 39.809 40.800 0.013 0.000 0.717 14 D HN 1.613 nan 8.370 nan 0.000 0.348 15 V N 1.105 121.028 119.914 0.014 0.000 3.544 15 V HA 0.141 4.261 4.120 0.000 0.000 0.268 15 V C 2.124 178.224 176.094 0.009 0.000 1.420 15 V CA 1.290 63.597 62.300 0.011 0.000 1.447 15 V CB -0.180 31.647 31.823 0.006 0.000 1.092 15 V HN 1.514 nan 8.190 nan 0.000 0.518 16 G N 0.024 108.828 108.800 0.007 0.000 2.391 16 G HA2 -0.426 3.534 3.960 0.000 0.000 0.261 16 G HA3 -0.426 3.534 3.960 0.000 0.000 0.261 16 G C 0.518 175.423 174.900 0.008 0.000 0.985 16 G CA 1.279 46.382 45.100 0.005 0.000 0.638 16 G HN 1.615 nan 8.290 nan 0.000 0.562 17 Q N 0.278 120.085 119.800 0.011 0.000 2.314 17 Q HA 0.517 4.858 4.340 0.000 0.000 0.258 17 Q C -0.094 175.916 176.000 0.017 0.000 0.954 17 Q CA -0.517 55.294 55.803 0.013 0.000 0.890 17 Q CB 1.084 29.831 28.738 0.015 0.000 1.210 17 Q HN 0.170 nan 8.270 nan 0.000 0.410 18 V N 5.260 125.183 119.914 0.015 0.000 2.465 18 V HA 0.507 4.627 4.120 0.000 0.000 0.279 18 V C -0.458 175.648 176.094 0.020 0.000 1.045 18 V CA -0.224 62.087 62.300 0.017 0.000 0.938 18 V CB 1.425 33.256 31.823 0.013 0.000 0.986 18 V HN 0.666 nan 8.190 nan 0.000 0.467 19 V N 4.675 124.605 119.914 0.027 0.000 3.120 19 V HA 0.490 4.610 4.120 0.000 0.000 0.303 19 V C -1.495 174.619 176.094 0.034 0.000 1.238 19 V CA -0.935 61.382 62.300 0.028 0.000 1.008 19 V CB 2.783 34.624 31.823 0.031 0.000 1.064 19 V HN 1.036 nan 8.190 nan 0.000 0.434 20 D N 4.268 124.684 120.400 0.026 0.000 2.345 20 D HA 0.536 5.176 4.640 0.000 0.000 0.247 20 D C -0.114 176.207 176.300 0.034 0.000 1.108 20 D CA -0.051 53.965 54.000 0.027 0.000 0.894 20 D CB 1.635 42.444 40.800 0.015 0.000 1.203 20 D HN 0.767 nan 8.370 nan 0.000 0.430 21 V N -2.255 117.687 119.914 0.046 0.000 3.226 21 V HA 0.559 4.679 4.120 0.000 0.000 0.304 21 V C -0.658 175.471 176.094 0.059 0.000 1.336 21 V CA -1.510 60.827 62.300 0.060 0.000 1.066 21 V CB 1.472 33.381 31.823 0.144 0.000 1.087 21 V HN 0.334 nan 8.190 nan 0.000 0.451 22 K N 2.141 122.577 120.400 0.060 0.000 2.339 22 K HA 0.491 4.811 4.320 0.000 0.000 0.286 22 K C -1.976 174.686 176.600 0.103 0.000 1.050 22 K CA -2.117 54.206 56.287 0.059 0.000 0.956 22 K CB 1.137 33.656 32.500 0.031 0.000 0.990 22 K HN 0.475 nan 8.250 nan 0.000 0.475 23 P HA -0.236 nan 4.420 nan 0.000 0.218 23 P C 0.939 178.289 177.300 0.083 0.000 1.154 23 P CA 1.636 64.776 63.100 0.067 0.000 0.872 23 P CB 0.225 31.951 31.700 0.044 0.000 0.790 24 G N -1.712 107.141 108.800 0.089 0.000 2.459 24 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 24 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 24 G C 1.558 176.546 174.900 0.147 0.000 1.183 24 G CA 0.770 45.928 45.100 0.097 0.000 0.776 24 G HN 0.260 nan 8.290 nan 0.000 0.552 25 Y N 1.774 122.095 120.300 0.034 0.000 2.193 25 Y HA -0.106 4.444 4.550 0.000 0.000 0.285 25 Y C 2.990 178.960 175.900 0.116 0.000 1.166 25 Y CA 1.467 59.602 58.100 0.059 0.000 1.181 25 Y CB -0.031 38.442 38.460 0.021 0.000 0.976 25 Y HN 0.291 nan 8.280 nan 0.000 0.520 26 A N 0.537 123.449 122.820 0.153 0.000 1.825 26 A HA -0.170 4.150 4.320 0.000 0.000 0.214 26 A C 2.188 179.781 177.584 0.015 0.000 1.206 26 A CA 1.709 53.785 52.037 0.064 0.000 0.609 26 A CB -0.718 18.328 19.000 0.077 0.000 0.851 26 A HN 0.457 nan 8.150 nan 0.000 0.445 27 R N -0.280 120.239 120.500 0.031 0.000 2.159 27 R HA -0.082 4.258 4.340 0.000 0.000 0.237 27 R C 0.441 176.744 176.300 0.005 0.000 1.131 27 R CA 1.406 57.514 56.100 0.014 0.000 0.982 27 R CB -0.240 30.073 30.300 0.022 0.000 0.868 27 R HN 0.483 nan 8.270 nan 0.000 0.453 28 N N -1.473 117.240 118.700 0.022 0.000 2.204 28 N HA 0.023 4.763 4.740 0.000 0.000 0.219 28 N C -0.112 175.426 175.510 0.048 0.000 1.151 28 N CA 0.261 53.328 53.050 0.028 0.000 0.867 28 N CB 0.803 39.319 38.487 0.049 0.000 1.043 28 N HN 0.217 nan 8.380 nan 0.000 0.516 29 Y N 0.208 120.391 120.300 -0.195 0.000 3.261 29 Y HA 0.273 4.823 4.550 0.000 0.000 0.157 29 Y C 1.645 177.374 175.900 -0.286 0.000 0.889 29 Y CA -0.032 57.886 58.100 -0.302 0.000 1.869 29 Y CB -0.305 37.786 38.460 -0.615 0.000 1.379 29 Y HN -0.247 nan 8.280 nan 0.000 0.306 30 L N 0.589 121.641 121.223 -0.286 0.000 1.933 30 L HA -0.280 4.060 4.340 0.000 0.000 0.220 30 L C 2.238 178.995 176.870 -0.189 0.000 1.078 30 L CA 2.047 56.745 54.840 -0.237 0.000 0.773 30 L CB -1.235 40.776 42.059 -0.080 0.000 0.890 30 L HN 0.313 nan 8.230 nan 0.000 0.434 31 L N -0.376 120.782 121.223 -0.108 0.000 2.021 31 L HA -0.212 4.128 4.340 0.000 0.000 0.215 31 L C -0.024 176.787 176.870 -0.099 0.000 1.074 31 L CA 2.086 56.878 54.840 -0.080 0.000 0.760 31 L CB -1.824 40.209 42.059 -0.044 0.000 0.889 31 L HN 0.206 nan 8.230 nan 0.000 0.433 32 P HA -0.150 nan 4.420 nan 0.000 0.214 32 P C 1.466 178.684 177.300 -0.138 0.000 1.163 32 P CA 1.426 64.459 63.100 -0.111 0.000 0.883 32 P CB -0.018 31.618 31.700 -0.107 0.000 0.788 33 R N -1.996 118.375 120.500 -0.216 0.000 2.092 33 R HA 0.080 4.420 4.340 0.000 0.000 0.231 33 R C 1.549 177.759 176.300 -0.149 0.000 1.119 33 R CA 1.402 57.375 56.100 -0.212 0.000 0.970 33 R CB -0.676 29.422 30.300 -0.338 0.000 0.864 33 R HN 0.275 nan 8.270 nan 0.000 0.440 34 G N -0.329 108.385 108.800 -0.143 0.000 2.183 34 G HA2 -0.167 3.793 3.960 0.000 0.000 0.168 34 G HA3 -0.167 3.793 3.960 0.000 0.000 0.168 34 G C 0.595 175.442 174.900 -0.089 0.000 1.008 34 G CA -0.285 44.758 45.100 -0.095 0.000 0.677 34 G HN 0.142 nan 8.290 nan 0.000 0.498 35 L N -0.059 121.091 121.223 -0.123 0.000 2.551 35 L HA 0.466 4.806 4.340 0.000 0.000 0.228 35 L C 1.286 178.128 176.870 -0.046 0.000 1.153 35 L CA 1.305 56.093 54.840 -0.088 0.000 0.851 35 L CB -0.665 41.322 42.059 -0.120 0.000 0.959 35 L HN 0.797 nan 8.230 nan 0.000 0.451 36 A N -0.887 121.905 122.820 -0.047 0.000 2.566 36 A HA 0.703 5.023 4.320 0.000 0.000 0.290 36 A C -1.309 176.264 177.584 -0.019 0.000 1.071 36 A CA -0.459 51.567 52.037 -0.018 0.000 0.658 36 A CB 1.505 20.508 19.000 0.005 0.000 1.285 36 A HN -0.209 nan 8.150 nan 0.000 0.427 37 V N 0.404 120.315 119.914 -0.005 0.000 3.049 37 V HA 0.436 4.556 4.120 0.000 0.000 0.309 37 V C -0.267 175.829 176.094 0.004 0.000 1.148 37 V CA -0.694 61.603 62.300 -0.005 0.000 0.990 37 V CB 1.947 33.766 31.823 -0.007 0.000 1.039 37 V HN 0.861 nan 8.190 nan 0.000 0.430 38 L N 2.556 123.781 121.223 0.004 0.000 2.559 38 L HA 0.144 4.484 4.340 0.000 0.000 0.274 38 L C 1.205 178.080 176.870 0.009 0.000 1.205 38 L CA 0.154 55.000 54.840 0.009 0.000 0.907 38 L CB 0.663 42.726 42.059 0.007 0.000 1.153 38 L HN 0.915 nan 8.230 nan 0.000 0.490 39 A N 2.986 125.814 122.820 0.013 0.000 3.004 39 A HA 0.134 4.454 4.320 0.000 0.000 0.252 39 A C 0.748 178.337 177.584 0.009 0.000 1.802 39 A CA -0.029 52.014 52.037 0.011 0.000 1.424 39 A CB -0.842 18.167 19.000 0.014 0.000 1.005 39 A HN 0.724 nan 8.150 nan 0.000 0.631 40 T N -2.086 112.472 114.554 0.007 0.000 2.909 40 T HA 0.199 4.549 4.350 0.000 0.000 0.289 40 T C 0.972 175.674 174.700 0.004 0.000 1.005 40 T CA 0.020 62.123 62.100 0.005 0.000 1.084 40 T CB 1.008 69.878 68.868 0.004 0.000 0.975 40 T HN 0.591 nan 8.240 nan 0.000 0.509 41 E N 2.222 122.424 120.200 0.003 0.000 2.171 41 E HA -0.177 4.173 4.350 0.000 0.000 0.197 41 E C 1.942 178.543 176.600 0.002 0.000 0.997 41 E CA 1.454 57.855 56.400 0.003 0.000 0.810 41 E CB -0.230 29.472 29.700 0.002 0.000 0.738 41 E HN 0.753 nan 8.360 nan 0.000 0.467 42 S N 0.468 116.169 115.700 0.001 0.000 2.365 42 S HA -0.189 4.281 4.470 0.000 0.000 0.221 42 S C 1.733 176.334 174.600 0.000 0.000 1.037 42 S CA 1.719 59.919 58.200 0.001 0.000 1.060 42 S CB -0.302 62.898 63.200 0.000 0.000 0.974 42 S HN 0.372 nan 8.310 nan 0.000 0.427 43 N N 1.134 119.834 118.700 0.000 0.000 2.171 43 N HA -0.023 4.717 4.740 0.000 0.000 0.184 43 N C 1.588 177.099 175.510 0.001 0.000 1.021 43 N CA 0.700 53.750 53.050 0.000 0.000 0.854 43 N CB -0.824 37.663 38.487 0.000 0.000 0.994 43 N HN 0.295 nan 8.380 nan 0.000 0.426 44 L N 1.842 123.066 121.223 0.002 0.000 2.556 44 L HA -0.151 4.189 4.340 0.000 0.000 0.230 44 L C 1.700 178.571 176.870 0.002 0.000 1.163 44 L CA 1.536 56.377 54.840 0.003 0.000 0.819 44 L CB -0.285 41.776 42.059 0.004 0.000 0.939 44 L HN 0.320 nan 8.230 nan 0.000 0.452 45 K N -3.616 116.785 120.400 0.001 0.000 2.412 45 K HA 0.371 4.691 4.320 0.000 0.000 0.202 45 K C 1.550 178.150 176.600 -0.000 0.000 1.102 45 K CA 0.625 56.912 56.287 0.000 0.000 1.027 45 K CB 0.016 32.517 32.500 0.000 0.000 0.931 45 K HN 0.021 nan 8.250 nan 0.000 0.557 46 A N 1.384 124.204 122.820 -0.001 0.000 1.984 46 A HA 0.121 4.441 4.320 0.000 0.000 0.214 46 A C 2.003 179.586 177.584 -0.001 0.000 1.173 46 A CA 0.302 52.338 52.037 -0.001 0.000 0.673 46 A CB -0.245 18.754 19.000 -0.002 0.000 0.830 46 A HN 0.291 nan 8.150 nan 0.000 0.453 47 L N -0.601 120.621 121.223 -0.001 0.000 2.044 47 L HA -0.031 4.309 4.340 0.000 0.000 0.205 47 L C 2.187 179.056 176.870 -0.001 0.000 1.075 47 L CA 2.028 56.868 54.840 -0.001 0.000 0.747 47 L CB -0.291 41.769 42.059 0.001 0.000 0.903 47 L HN 0.338 nan 8.230 nan 0.000 0.435 48 E N 0.301 120.500 120.200 -0.000 0.000 2.267 48 E HA -0.191 4.159 4.350 0.000 0.000 0.197 48 E C 1.758 178.357 176.600 -0.002 0.000 0.998 48 E CA 1.140 57.539 56.400 -0.001 0.000 0.830 48 E CB 0.050 29.750 29.700 -0.000 0.000 0.751 48 E HN 0.644 nan 8.360 nan 0.000 0.491 49 A N 0.059 122.878 122.820 -0.002 0.000 2.275 49 A HA 0.097 4.417 4.320 0.000 0.000 0.212 49 A C 1.749 179.331 177.584 -0.003 0.000 1.201 49 A CA -0.130 51.905 52.037 -0.002 0.000 0.843 49 A CB -0.009 18.990 19.000 -0.002 0.000 0.873 49 A HN 0.055 nan 8.150 nan 0.000 0.492 50 R N -0.467 120.031 120.500 -0.003 0.000 2.310 50 R HA 0.202 4.543 4.340 0.000 0.000 0.202 50 R C 0.690 176.987 176.300 -0.005 0.000 0.933 50 R CA 0.282 56.379 56.100 -0.004 0.000 1.054 50 R CB 0.145 30.443 30.300 -0.003 0.000 0.985 50 R HN 0.403 nan 8.270 nan 0.000 0.489 51 I N -0.252 120.315 120.570 -0.004 0.000 3.818 51 I HA 0.002 4.172 4.170 0.000 0.000 0.242 51 I C 1.793 177.906 176.117 -0.006 0.000 1.111 51 I CA 0.484 61.781 61.300 -0.006 0.000 1.576 51 I CB -1.213 36.784 38.000 -0.005 0.000 1.572 51 I HN -0.029 nan 8.210 nan 0.000 0.450 52 R N 2.631 123.128 120.500 -0.005 0.000 2.417 52 R HA 0.027 4.367 4.340 0.000 0.000 0.220 52 R C 1.179 177.476 176.300 -0.005 0.000 1.128 52 R CA 1.555 57.652 56.100 -0.005 0.000 1.048 52 R CB -0.847 29.451 30.300 -0.004 0.000 0.835 52 R HN 0.319 nan 8.270 nan 0.000 0.483 53 A N -1.082 121.735 122.820 -0.005 0.000 2.508 53 A HA 0.213 4.533 4.320 0.000 0.000 0.250 53 A C 1.492 179.072 177.584 -0.006 0.000 1.208 53 A CA -0.249 51.785 52.037 -0.005 0.000 0.960 53 A CB 0.348 19.345 19.000 -0.004 0.000 1.099 53 A HN 0.302 nan 8.150 nan 0.000 0.542 54 Q N -1.587 118.209 119.800 -0.007 0.000 2.379 54 Q HA 0.236 4.576 4.340 0.000 0.000 0.184 54 Q C 1.997 177.990 176.000 -0.012 0.000 0.663 54 Q CA 0.949 56.747 55.803 -0.009 0.000 0.870 54 Q CB -0.074 28.659 28.738 -0.008 0.000 1.238 54 Q HN 0.444 nan 8.270 nan 0.000 0.475 55 A N 2.609 125.422 122.820 -0.013 0.000 1.997 55 A HA -0.252 4.068 4.320 0.000 0.000 0.221 55 A C 1.988 179.561 177.584 -0.019 0.000 1.172 55 A CA 2.404 54.431 52.037 -0.016 0.000 0.645 55 A CB -0.492 18.499 19.000 -0.014 0.000 0.813 55 A HN 0.509 nan 8.150 nan 0.000 0.454 56 K N -1.004 119.387 120.400 -0.015 0.000 2.128 56 K HA 0.020 4.340 4.320 0.000 0.000 0.202 56 K C 2.135 178.725 176.600 -0.015 0.000 1.050 56 K CA 0.596 56.874 56.287 -0.015 0.000 0.966 56 K CB -0.395 32.099 32.500 -0.011 0.000 0.759 56 K HN 0.267 nan 8.250 nan 0.000 0.454 57 R N 1.619 122.111 120.500 -0.012 0.000 2.174 57 R HA -0.160 4.180 4.340 0.000 0.000 0.253 57 R C 2.370 178.661 176.300 -0.015 0.000 1.165 57 R CA 1.538 57.631 56.100 -0.011 0.000 0.984 57 R CB -0.461 29.834 30.300 -0.009 0.000 0.873 57 R HN 0.520 nan 8.270 nan 0.000 0.456 58 L N -0.092 121.118 121.223 -0.022 0.000 2.083 58 L HA -0.045 4.295 4.340 0.000 0.000 0.209 58 L C 2.130 178.977 176.870 -0.038 0.000 1.083 58 L CA 1.777 56.597 54.840 -0.032 0.000 0.752 58 L CB -0.529 41.504 42.059 -0.043 0.000 0.899 58 L HN 0.212 nan 8.230 nan 0.000 0.433 59 A N -0.341 122.459 122.820 -0.034 0.000 2.272 59 A HA -0.206 4.114 4.320 0.000 0.000 0.213 59 A C 1.929 179.502 177.584 -0.019 0.000 1.183 59 A CA 1.528 53.546 52.037 -0.032 0.000 0.719 59 A CB -0.567 18.419 19.000 -0.025 0.000 0.771 59 A HN 0.721 nan 8.150 nan 0.000 0.484 60 E N 0.599 120.791 120.200 -0.014 0.000 2.030 60 E HA -0.042 4.308 4.350 0.000 0.000 0.189 60 E C 1.147 177.748 176.600 0.002 0.000 0.974 60 E CA 0.897 57.295 56.400 -0.004 0.000 0.807 60 E CB -0.241 29.458 29.700 -0.002 0.000 0.771 60 E HN 0.293 nan 8.360 nan 0.000 0.451 61 R N 0.508 121.007 120.500 -0.000 0.000 4.054 61 R HA 0.152 4.492 4.340 0.000 0.000 0.227 61 R C 0.954 177.261 176.300 0.011 0.000 1.902 61 R CA 0.274 56.382 56.100 0.013 0.000 1.590 61 R CB -0.072 30.236 30.300 0.013 0.000 1.245 61 R HN 0.083 nan 8.270 nan 0.000 0.647 62 K N -1.333 119.069 120.400 0.004 0.000 2.889 62 K HA 0.202 4.522 4.320 0.000 0.000 0.209 62 K C 1.173 177.785 176.600 0.020 0.000 1.651 62 K CA 0.722 57.007 56.287 -0.004 0.000 1.170 62 K CB -0.088 32.374 32.500 -0.063 0.000 1.981 62 K HN 0.080 nan 8.250 nan 0.000 0.522 63 A N 1.817 124.641 122.820 0.008 0.000 2.168 63 A HA -0.012 4.308 4.320 0.000 0.000 0.215 63 A C 0.944 178.541 177.584 0.022 0.000 1.152 63 A CA 0.983 53.029 52.037 0.014 0.000 0.716 63 A CB -0.139 18.865 19.000 0.006 0.000 0.794 63 A HN 0.335 nan 8.150 nan 0.000 0.465 64 E N -0.563 119.653 120.200 0.026 0.000 2.335 64 E HA 0.367 4.717 4.350 0.000 0.000 0.191 64 E C 1.057 177.683 176.600 0.043 0.000 1.077 64 E CA 0.646 57.064 56.400 0.030 0.000 1.010 64 E CB 0.205 29.921 29.700 0.026 0.000 1.141 64 E HN 0.596 nan 8.360 nan 0.000 0.452 65 A N 0.079 122.929 122.820 0.050 0.000 1.917 65 A HA 0.074 4.394 4.320 0.000 0.000 0.200 65 A C 1.703 179.321 177.584 0.055 0.000 1.671 65 A CA -0.153 51.921 52.037 0.062 0.000 1.034 65 A CB 0.219 19.266 19.000 0.077 0.000 1.057 65 A HN -0.015 nan 8.150 nan 0.000 0.507 66 E N 0.743 120.972 120.200 0.048 0.000 2.273 66 E HA -0.149 4.201 4.350 0.000 0.000 0.198 66 E C 0.473 177.091 176.600 0.031 0.000 1.002 66 E CA 0.800 57.223 56.400 0.038 0.000 0.828 66 E CB -0.129 29.589 29.700 0.030 0.000 0.747 66 E HN 0.484 nan 8.360 nan 0.000 0.491 67 R N 0.050 120.568 120.500 0.031 0.000 3.311 67 R HA 0.314 4.654 4.340 0.000 0.000 0.332 67 R C 1.061 177.379 176.300 0.029 0.000 1.317 67 R CA -0.015 56.099 56.100 0.024 0.000 1.192 67 R CB 0.448 30.760 30.300 0.020 0.000 1.454 67 R HN 0.016 nan 8.270 nan 0.000 0.605 68 L N -1.354 119.891 121.223 0.037 0.000 5.234 68 L HA 0.032 4.372 4.340 0.000 0.000 0.532 68 L C 1.367 178.272 176.870 0.060 0.000 0.771 68 L CA 0.171 55.038 54.840 0.046 0.000 2.180 68 L CB 0.075 42.172 42.059 0.063 0.000 1.966 68 L HN 0.034 nan 8.230 nan 0.000 0.597 69 K N 0.998 121.432 120.400 0.057 0.000 2.076 69 K HA 0.010 4.330 4.320 0.000 0.000 0.204 69 K C 0.198 176.822 176.600 0.040 0.000 1.051 69 K CA 1.147 57.472 56.287 0.064 0.000 0.949 69 K CB 0.145 32.677 32.500 0.053 0.000 0.726 69 K HN 0.326 nan 8.250 nan 0.000 0.443 70 E N 1.171 121.385 120.200 0.024 0.000 2.674 70 E HA 0.143 4.493 4.350 0.000 0.000 0.240 70 E C 0.114 176.709 176.600 -0.009 0.000 1.213 70 E CA -0.100 56.305 56.400 0.007 0.000 1.357 70 E CB 0.460 30.164 29.700 0.007 0.000 1.467 70 E HN 0.504 nan 8.360 nan 0.000 0.448 71 I N -3.205 117.354 120.570 -0.018 0.000 4.661 71 I HA 0.118 4.288 4.170 0.000 0.000 0.372 71 I C 0.290 176.363 176.117 -0.073 0.000 1.209 71 I CA -0.098 61.174 61.300 -0.046 0.000 1.313 71 I CB 0.407 38.392 38.000 -0.025 0.000 1.949 71 I HN 0.140 nan 8.210 nan 0.000 0.651 72 L N 0.082 121.282 121.223 -0.039 0.000 2.885 72 L HA 0.351 4.691 4.340 0.000 0.000 0.251 72 L C 1.959 178.820 176.870 -0.015 0.000 1.071 72 L CA 0.195 55.016 54.840 -0.032 0.000 0.956 72 L CB 0.060 42.115 42.059 -0.006 0.000 1.483 72 L HN 0.103 nan 8.230 nan 0.000 0.525 73 E N 2.178 122.378 120.200 0.000 0.000 2.472 73 E HA -0.153 4.197 4.350 0.000 0.000 0.200 73 E C 0.425 177.023 176.600 -0.002 0.000 1.046 73 E CA 1.077 57.483 56.400 0.010 0.000 0.871 73 E CB 0.166 29.878 29.700 0.020 0.000 0.806 73 E HN 0.624 nan 8.360 nan 0.000 0.533 74 N N -1.049 117.637 118.700 -0.023 0.000 2.377 74 N HA 0.168 4.908 4.740 0.000 0.000 0.259 74 N C -0.895 174.585 175.510 -0.051 0.000 1.332 74 N CA -0.247 52.786 53.050 -0.028 0.000 0.877 74 N CB 0.499 38.969 38.487 -0.029 0.000 1.299 74 N HN -0.111 nan 8.380 nan 0.000 0.501 75 L N -0.581 120.607 121.223 -0.058 0.000 2.277 75 L HA 0.727 5.067 4.340 0.000 0.000 0.254 75 L C -0.380 176.528 176.870 0.063 0.000 1.044 75 L CA -0.431 54.364 54.840 -0.075 0.000 0.842 75 L CB 2.139 43.980 42.059 -0.363 0.000 1.422 75 L HN 0.074 nan 8.230 nan 0.000 0.422 76 T N 0.444 115.126 114.554 0.214 0.000 2.912 76 T HA 0.400 4.750 4.350 0.000 0.000 0.299 76 T C 0.522 175.322 174.700 0.166 0.000 1.052 76 T CA -0.424 61.769 62.100 0.156 0.000 0.996 76 T CB 1.703 70.617 68.868 0.077 0.000 1.070 76 T HN 0.511 nan 8.240 nan 0.000 0.465 77 L N 1.994 123.247 121.223 0.051 0.000 2.102 77 L HA 0.150 4.490 4.340 0.000 0.000 0.202 77 L C 0.140 176.965 176.870 -0.074 0.000 1.076 77 L CA 0.918 55.727 54.840 -0.051 0.000 0.761 77 L CB 0.088 42.129 42.059 -0.031 0.000 0.921 77 L HN 0.920 nan 8.230 nan 0.000 0.444 78 T N 1.495 116.025 114.554 -0.040 0.000 1.309 78 T HA -0.156 4.194 4.350 0.000 0.000 0.685 78 T C -0.407 174.266 174.700 -0.046 0.000 0.967 78 T CA 0.126 62.199 62.100 -0.045 0.000 3.630 78 T CB -0.823 68.017 68.868 -0.047 0.000 2.070 78 T HN 0.096 nan 8.240 nan 0.000 0.393 79 I N 6.713 127.262 120.570 -0.035 0.000 2.330 79 I HA 0.261 4.431 4.170 0.000 0.000 0.286 79 I C -1.715 174.391 176.117 -0.018 0.000 1.025 79 I CA -2.623 58.663 61.300 -0.023 0.000 1.197 79 I CB 1.560 39.557 38.000 -0.006 0.000 1.358 79 I HN 0.275 nan 8.210 nan 0.000 0.467 80 P HA 0.055 nan 4.420 nan 0.000 0.263 80 P C -0.230 177.074 177.300 0.006 0.000 1.601 80 P CA 0.083 63.178 63.100 -0.008 0.000 1.161 80 P CB 0.900 32.592 31.700 -0.012 0.000 1.730 81 V N 5.006 124.929 119.914 0.015 0.000 2.439 81 V HA 0.278 4.398 4.120 0.000 0.000 0.282 81 V C 0.987 177.117 176.094 0.061 0.000 1.039 81 V CA -0.939 61.383 62.300 0.036 0.000 0.913 81 V CB 0.872 32.719 31.823 0.040 0.000 0.983 81 V HN 0.244 nan 8.190 nan 0.000 0.460 82 R N 5.223 125.772 120.500 0.081 0.000 4.113 82 R HA 0.428 4.768 4.340 0.000 0.000 0.179 82 R C 0.191 176.658 176.300 0.278 0.000 1.781 82 R CA 0.674 56.844 56.100 0.116 0.000 1.402 82 R CB -0.597 29.738 30.300 0.058 0.000 1.375 82 R HN 0.881 nan 8.270 nan 0.000 0.786 83 A N 0.031 122.985 122.820 0.223 0.000 2.263 83 A HA 0.683 5.003 4.320 0.000 0.000 0.318 83 A C 0.367 178.031 177.584 0.134 0.000 1.111 83 A CA -0.506 51.627 52.037 0.160 0.000 0.901 83 A CB 1.163 20.158 19.000 -0.007 0.000 1.280 83 A HN 0.504 nan 8.150 nan 0.000 0.503 84 G N -0.461 108.193 108.800 -0.242 0.000 4.649 84 G HA2 0.450 4.410 3.960 0.000 0.000 0.312 84 G HA3 0.450 4.410 3.960 0.000 0.000 0.312 84 G C 0.361 175.205 174.900 -0.095 0.000 1.403 84 G CA 0.755 45.779 45.100 -0.127 0.000 1.248 84 G HN 0.944 nan 8.290 nan 0.000 0.581 85 E N -0.563 119.613 120.200 -0.041 0.000 4.851 85 E HA -0.256 4.094 4.350 0.000 0.000 0.236 85 E C 0.914 177.485 176.600 -0.048 0.000 0.875 85 E CA 2.524 58.903 56.400 -0.034 0.000 1.939 85 E CB -1.040 28.643 29.700 -0.027 0.000 1.780 85 E HN 0.510 nan 8.360 nan 0.000 0.453 86 T N -1.199 113.309 114.554 -0.076 0.000 3.579 86 T HA 0.111 4.461 4.350 0.000 0.000 0.182 86 T C -0.473 174.173 174.700 -0.089 0.000 0.819 86 T CA 0.219 62.281 62.100 -0.063 0.000 0.959 86 T CB 0.232 69.073 68.868 -0.045 0.000 1.037 86 T HN 0.009 nan 8.240 nan 0.000 0.303 87 K N 3.010 123.337 120.400 -0.122 0.000 2.453 87 K HA 0.185 4.505 4.320 0.000 0.000 0.280 87 K C -0.758 175.686 176.600 -0.259 0.000 1.045 87 K CA 0.213 56.409 56.287 -0.151 0.000 1.059 87 K CB -0.510 31.896 32.500 -0.157 0.000 0.901 87 K HN 0.350 nan 8.250 nan 0.000 0.475 88 I N 7.178 127.648 120.570 -0.167 0.000 2.304 88 I HA 0.054 4.224 4.170 0.000 0.000 0.291 88 I C 0.284 176.344 176.117 -0.095 0.000 1.018 88 I CA -0.709 60.501 61.300 -0.150 0.000 1.260 88 I CB 0.635 38.626 38.000 -0.015 0.000 1.390 88 I HN 0.708 nan 8.210 nan 0.000 0.475 89 Y N 4.751 125.056 120.300 0.009 0.000 2.556 89 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 89 Y C 1.785 177.690 175.900 0.007 0.000 1.149 89 Y CA 0.235 58.339 58.100 0.007 0.000 1.329 89 Y CB -0.819 37.644 38.460 0.004 0.000 0.975 89 Y HN 0.612 nan 8.280 nan 0.000 0.561 90 G N -0.420 108.491 108.800 0.185 0.000 2.531 90 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 90 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 90 G C 0.768 175.707 174.900 0.065 0.000 1.439 90 G CA 0.144 45.311 45.100 0.111 0.000 1.056 90 G HN 0.286 nan 8.290 nan 0.000 0.555 91 S N -2.734 112.997 115.700 0.050 0.000 3.526 91 S HA 0.308 4.778 4.470 0.000 0.000 0.222 91 S C 0.785 175.406 174.600 0.036 0.000 1.001 91 S CA 0.914 59.135 58.200 0.036 0.000 0.831 91 S CB -0.057 63.160 63.200 0.029 0.000 0.941 91 S HN 1.999 nan 8.310 nan 0.000 0.585 92 V N 3.231 123.166 119.914 0.035 0.000 4.923 92 V HA -0.078 4.042 4.120 0.000 0.000 0.378 92 V C -0.018 176.094 176.094 0.030 0.000 0.678 92 V CA 0.989 63.311 62.300 0.036 0.000 1.503 92 V CB -1.860 29.996 31.823 0.054 0.000 1.812 92 V HN 1.273 nan 8.190 nan 0.000 0.469 93 T N 2.709 117.274 114.554 0.019 0.000 2.819 93 T HA 0.905 5.255 4.350 0.000 0.000 0.271 93 T C 1.323 176.028 174.700 0.008 0.000 0.986 93 T CA 0.237 62.343 62.100 0.011 0.000 0.989 93 T CB 1.735 70.608 68.868 0.008 0.000 1.396 93 T HN 1.782 nan 8.240 nan 0.000 0.597 94 A N 1.043 123.866 122.820 0.005 0.000 1.841 94 A HA 0.000 4.320 4.320 0.000 0.000 0.214 94 A C 2.212 179.796 177.584 0.000 0.000 1.195 94 A CA 1.822 53.861 52.037 0.003 0.000 0.611 94 A CB -1.196 17.812 19.000 0.012 0.000 0.835 94 A HN 0.895 nan 8.150 nan 0.000 0.443 95 K N 0.769 121.172 120.400 0.005 0.000 2.127 95 K HA -0.180 4.140 4.320 0.000 0.000 0.208 95 K C 1.532 178.132 176.600 -0.000 0.000 1.047 95 K CA 1.782 58.071 56.287 0.004 0.000 0.927 95 K CB -0.353 32.151 32.500 0.006 0.000 0.716 95 K HN 0.545 nan 8.250 nan 0.000 0.450 96 D N 0.744 121.145 120.400 0.002 0.000 2.075 96 D HA -0.100 4.540 4.640 0.000 0.000 0.196 96 D C 2.022 178.318 176.300 -0.006 0.000 0.985 96 D CA 1.258 55.259 54.000 0.001 0.000 0.834 96 D CB -0.234 40.571 40.800 0.009 0.000 0.987 96 D HN 0.131 nan 8.370 nan 0.000 0.452 97 I N 1.748 122.314 120.570 -0.007 0.000 2.315 97 I HA -0.307 3.863 4.170 0.000 0.000 0.251 97 I C 2.602 178.699 176.117 -0.034 0.000 1.125 97 I CA 0.924 62.214 61.300 -0.018 0.000 1.392 97 I CB -0.318 37.670 38.000 -0.020 0.000 1.065 97 I HN -0.069 nan 8.210 nan 0.000 0.424 98 A N 0.561 123.363 122.820 -0.030 0.000 1.859 98 A HA -0.307 4.013 4.320 0.000 0.000 0.217 98 A C 2.391 179.959 177.584 -0.027 0.000 1.198 98 A CA 2.241 54.258 52.037 -0.033 0.000 0.629 98 A CB -0.776 18.214 19.000 -0.016 0.000 0.830 98 A HN 0.513 nan 8.150 nan 0.000 0.446 99 E N -0.218 119.971 120.200 -0.019 0.000 2.072 99 E HA -0.096 4.254 4.350 0.000 0.000 0.191 99 E C 1.970 178.554 176.600 -0.026 0.000 0.985 99 E CA 0.908 57.298 56.400 -0.017 0.000 0.801 99 E CB -0.248 29.445 29.700 -0.012 0.000 0.750 99 E HN 0.503 nan 8.360 nan 0.000 0.452 100 A N 1.054 123.856 122.820 -0.030 0.000 2.259 100 A HA -0.094 4.226 4.320 0.000 0.000 0.212 100 A C 1.870 179.417 177.584 -0.061 0.000 1.178 100 A CA 0.541 52.552 52.037 -0.044 0.000 0.734 100 A CB -0.207 18.770 19.000 -0.037 0.000 0.774 100 A HN 0.325 nan 8.150 nan 0.000 0.481 101 L N -1.469 119.726 121.223 -0.047 0.000 2.470 101 L HA 0.161 4.502 4.340 0.000 0.000 0.219 101 L C 1.983 178.840 176.870 -0.021 0.000 1.071 101 L CA 1.596 56.412 54.840 -0.040 0.000 0.850 101 L CB -0.680 41.353 42.059 -0.044 0.000 1.040 101 L HN 0.313 nan 8.230 nan 0.000 0.475 102 S N -0.475 115.212 115.700 -0.021 0.000 2.425 102 S HA 0.027 4.497 4.470 0.000 0.000 0.225 102 S C 1.839 176.429 174.600 -0.017 0.000 1.024 102 S CA 0.318 58.514 58.200 -0.008 0.000 0.951 102 S CB 0.255 63.451 63.200 -0.006 0.000 0.796 102 S HN 0.368 nan 8.310 nan 0.000 0.498 103 R N 1.392 121.871 120.500 -0.037 0.000 2.107 103 R HA -0.106 4.234 4.340 0.000 0.000 0.223 103 R C 2.614 178.871 176.300 -0.070 0.000 1.138 103 R CA 1.505 57.578 56.100 -0.046 0.000 0.900 103 R CB -0.728 29.540 30.300 -0.053 0.000 0.814 103 R HN 0.392 nan 8.270 nan 0.000 0.437 104 Q N -0.044 119.672 119.800 -0.140 0.000 2.045 104 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 104 Q C 1.278 177.127 176.000 -0.252 0.000 0.991 104 Q CA 1.720 57.366 55.803 -0.261 0.000 0.851 104 Q CB 0.072 28.540 28.738 -0.451 0.000 0.911 104 Q HN 0.507 nan 8.270 nan 0.000 0.418 105 H N -2.244 116.818 119.070 -0.013 0.000 2.755 105 H HA 0.254 4.810 4.556 0.000 0.000 0.273 105 H C 0.544 175.867 175.328 -0.009 0.000 1.055 105 H CA 0.627 56.669 56.048 -0.011 0.000 1.191 105 H CB 0.994 30.748 29.762 -0.014 0.000 1.536 105 H HN 0.476 nan 8.280 nan 0.000 0.529 106 G N 1.530 110.374 108.800 0.074 0.000 2.333 106 G HA2 -0.207 3.753 3.960 0.000 0.000 0.296 106 G HA3 -0.207 3.753 3.960 0.000 0.000 0.296 106 G C -0.360 174.566 174.900 0.043 0.000 1.059 106 G CA 0.524 45.651 45.100 0.044 0.000 1.050 106 G HN 0.236 nan 8.290 nan 0.000 0.508 107 V N -0.065 119.873 119.914 0.039 0.000 2.925 107 V HA 0.795 4.915 4.120 0.000 0.000 0.311 107 V C 0.767 176.869 176.094 0.014 0.000 1.104 107 V CA -0.267 62.051 62.300 0.030 0.000 0.954 107 V CB 2.065 33.909 31.823 0.036 0.000 1.022 107 V HN 0.743 nan 8.190 nan 0.000 0.427 108 T N 1.193 115.757 114.554 0.017 0.000 2.833 108 T HA 0.872 5.222 4.350 0.000 0.000 0.292 108 T C -0.553 174.155 174.700 0.012 0.000 1.031 108 T CA -0.559 61.550 62.100 0.014 0.000 0.937 108 T CB 1.678 70.560 68.868 0.024 0.000 1.256 108 T HN 0.541 nan 8.240 nan 0.000 0.551 109 I N -0.811 119.774 120.570 0.024 0.000 2.768 109 I HA 0.203 4.373 4.170 0.000 0.000 0.298 109 I C -1.984 174.186 176.117 0.087 0.000 1.672 109 I CA -0.566 60.761 61.300 0.046 0.000 0.962 109 I CB 2.364 40.302 38.000 -0.102 0.000 1.409 109 I HN 0.689 nan 8.210 nan 0.000 0.549 110 D N 7.613 128.128 120.400 0.192 0.000 2.468 110 D HA 0.266 4.906 4.640 0.000 0.000 0.218 110 D C -1.660 174.733 176.300 0.155 0.000 1.155 110 D CA -1.166 52.924 54.000 0.151 0.000 0.924 110 D CB 1.125 42.009 40.800 0.140 0.000 1.029 110 D HN 0.293 nan 8.370 nan 0.000 0.515 111 P HA -0.251 nan 4.420 nan 0.000 0.218 111 P C 0.844 178.188 177.300 0.073 0.000 1.152 111 P CA 1.309 64.443 63.100 0.056 0.000 0.857 111 P CB 0.380 32.097 31.700 0.029 0.000 0.787 112 K N -0.172 120.269 120.400 0.069 0.000 2.442 112 K HA -0.037 4.283 4.320 0.000 0.000 0.198 112 K C 2.061 178.700 176.600 0.065 0.000 1.042 112 K CA 0.830 57.148 56.287 0.052 0.000 0.958 112 K CB -0.642 31.877 32.500 0.032 0.000 0.766 112 K HN 0.217 nan 8.250 nan 0.000 0.474 113 R N 0.299 120.875 120.500 0.127 0.000 2.310 113 R HA 0.137 4.477 4.340 0.000 0.000 0.202 113 R C -0.332 176.090 176.300 0.204 0.000 0.933 113 R CA -0.091 56.078 56.100 0.114 0.000 1.054 113 R CB -0.191 30.131 30.300 0.036 0.000 0.985 113 R HN 0.067 nan 8.270 nan 0.000 0.489 114 L N 0.221 121.571 121.223 0.211 0.000 2.349 114 L HA 0.155 4.495 4.340 0.000 0.000 0.275 114 L C 1.316 178.235 176.870 0.081 0.000 1.115 114 L CA 0.189 55.134 54.840 0.174 0.000 0.820 114 L CB 1.149 43.260 42.059 0.087 0.000 1.135 114 L HN 0.020 nan 8.230 nan 0.000 0.445 115 A N 3.494 126.355 122.820 0.068 0.000 2.272 115 A HA -0.090 4.230 4.320 0.000 0.000 0.213 115 A C 0.868 178.453 177.584 0.003 0.000 1.183 115 A CA 0.277 52.329 52.037 0.026 0.000 0.719 115 A CB -0.812 18.201 19.000 0.021 0.000 0.771 115 A HN 0.542 nan 8.150 nan 0.000 0.484 116 L N 1.180 122.405 121.223 0.003 0.000 2.530 116 L HA 0.209 4.549 4.340 0.000 0.000 0.273 116 L C 0.747 177.606 176.870 -0.017 0.000 1.141 116 L CA 0.453 55.280 54.840 -0.021 0.000 0.905 116 L CB 0.400 42.449 42.059 -0.017 0.000 1.202 116 L HN 0.427 nan 8.230 nan 0.000 0.473 117 E N 3.079 123.262 120.200 -0.029 0.000 2.501 117 E HA 0.250 4.600 4.350 0.000 0.000 0.201 117 E C -0.276 176.309 176.600 -0.025 0.000 1.016 117 E CA -0.100 56.287 56.400 -0.022 0.000 0.920 117 E CB 0.116 29.803 29.700 -0.022 0.000 1.023 117 E HN 0.463 nan 8.360 nan 0.000 0.474 118 K N 1.106 121.486 120.400 -0.032 0.000 2.609 118 K HA 0.184 4.504 4.320 0.000 0.000 0.261 118 K C -2.777 173.801 176.600 -0.036 0.000 0.945 118 K CA -1.761 54.508 56.287 -0.030 0.000 0.898 118 K CB 1.097 33.578 32.500 -0.032 0.000 1.349 118 K HN -0.110 nan 8.250 nan 0.000 0.420 119 P HA -0.111 nan 4.420 nan 0.000 0.274 119 P C 0.322 177.607 177.300 -0.025 0.000 1.224 119 P CA 0.292 63.384 63.100 -0.014 0.000 0.803 119 P CB 0.656 32.355 31.700 -0.002 0.000 0.876 120 I N -0.756 119.812 120.570 -0.004 0.000 2.429 120 I HA -0.074 4.096 4.170 0.000 0.000 0.247 120 I C 1.371 177.507 176.117 0.031 0.000 1.099 120 I CA 0.361 61.665 61.300 0.007 0.000 1.422 120 I CB -0.383 37.670 38.000 0.088 0.000 1.112 120 I HN 0.356 nan 8.210 nan 0.000 0.430 121 K N 1.969 122.390 120.400 0.035 0.000 3.100 121 K HA -0.212 4.108 4.320 0.000 0.000 0.261 121 K C -0.736 175.879 176.600 0.025 0.000 0.920 121 K CA 0.752 57.051 56.287 0.020 0.000 0.683 121 K CB -0.722 31.780 32.500 0.003 0.000 1.349 121 K HN 0.325 nan 8.250 nan 0.000 0.473 122 E N -0.839 119.402 120.200 0.070 0.000 2.416 122 E HA 0.323 4.673 4.350 0.000 0.000 0.280 122 E C -1.058 175.606 176.600 0.107 0.000 1.055 122 E CA -0.775 55.678 56.400 0.089 0.000 0.825 122 E CB 1.064 30.849 29.700 0.141 0.000 1.312 122 E HN 0.110 nan 8.360 nan 0.000 0.452 123 L N 0.815 122.062 121.223 0.040 0.000 2.329 123 L HA 0.848 5.188 4.340 0.000 0.000 0.279 123 L C 0.450 177.234 176.870 -0.145 0.000 1.014 123 L CA -0.171 54.638 54.840 -0.052 0.000 0.814 123 L CB 1.682 43.709 42.059 -0.053 0.000 1.257 123 L HN 0.770 nan 8.230 nan 0.000 0.424 124 G N 2.419 110.994 108.800 -0.374 0.000 2.333 124 G HA2 0.144 4.104 3.960 0.000 0.000 0.288 124 G HA3 0.144 4.104 3.960 0.000 0.000 0.288 124 G C -1.885 172.571 174.900 -0.739 0.000 1.286 124 G CA -0.704 44.107 45.100 -0.482 0.000 0.865 124 G HN 0.313 nan 8.290 nan 0.000 0.506 125 E N 0.492 120.366 120.200 -0.544 0.000 2.134 125 E HA 0.524 4.874 4.350 0.000 0.000 0.278 125 E C -1.347 175.141 176.600 -0.186 0.000 0.959 125 E CA -0.197 55.996 56.400 -0.345 0.000 0.783 125 E CB 1.269 30.896 29.700 -0.122 0.000 1.095 125 E HN 0.491 nan 8.360 nan 0.000 0.399 126 Y N 0.412 120.712 120.300 -0.000 0.000 2.373 126 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 126 Y C 0.038 175.939 175.900 0.002 0.000 0.979 126 Y CA -1.217 56.883 58.100 0.001 0.000 1.080 126 Y CB 1.992 40.451 38.460 -0.002 0.000 1.190 126 Y HN 0.091 nan 8.280 nan 0.000 0.446 127 V N 5.427 125.440 119.914 0.166 0.000 2.260 127 V HA 0.156 4.276 4.120 0.000 0.000 0.263 127 V C -0.173 175.967 176.094 0.076 0.000 1.036 127 V CA -0.673 61.684 62.300 0.095 0.000 0.874 127 V CB -0.104 31.760 31.823 0.068 0.000 1.116 127 V HN 0.581 nan 8.190 nan 0.000 0.454 128 L N 2.005 123.270 121.223 0.070 0.000 2.483 128 L HA 0.215 4.555 4.340 0.000 0.000 0.277 128 L C 1.066 177.975 176.870 0.064 0.000 1.248 128 L CA 1.002 55.872 54.840 0.049 0.000 0.825 128 L CB -0.362 41.719 42.059 0.036 0.000 1.096 128 L HN 0.432 nan 8.230 nan 0.000 0.512 129 T N 0.593 115.188 114.554 0.069 0.000 2.847 129 T HA 0.358 4.708 4.350 0.000 0.000 0.279 129 T C -0.857 173.953 174.700 0.183 0.000 0.984 129 T CA 0.068 62.223 62.100 0.091 0.000 0.988 129 T CB 0.833 69.733 68.868 0.052 0.000 1.040 129 T HN 0.423 nan 8.240 nan 0.000 0.528 130 Y N 1.446 121.735 120.300 -0.018 0.000 2.294 130 Y HA 0.336 4.886 4.550 0.000 0.000 0.329 130 Y C 0.054 175.921 175.900 -0.055 0.000 1.135 130 Y CA -1.317 56.766 58.100 -0.028 0.000 1.213 130 Y CB 0.388 38.839 38.460 -0.016 0.000 1.141 130 Y HN 0.539 nan 8.280 nan 0.000 0.446 131 K N 5.461 125.650 120.400 -0.351 0.000 2.174 131 K HA 0.082 4.402 4.320 0.000 0.000 0.247 131 K C -2.386 173.812 176.600 -0.670 0.000 1.056 131 K CA -0.772 55.263 56.287 -0.419 0.000 0.799 131 K CB -0.183 32.134 32.500 -0.305 0.000 1.066 131 K HN 0.387 nan 8.250 nan 0.000 0.530 132 P HA 0.132 nan 4.420 nan 0.000 0.287 132 P C -0.520 176.195 177.300 -0.975 0.000 1.292 132 P CA -0.274 62.398 63.100 -0.714 0.000 0.879 132 P CB 0.926 32.210 31.700 -0.693 0.000 1.214 133 H N -2.713 116.317 119.070 -0.067 0.000 1.452 133 H HA -0.206 4.350 4.556 0.000 0.000 0.090 133 H C -1.947 173.356 175.328 -0.042 0.000 1.022 133 H CA -0.144 55.877 56.048 -0.045 0.000 1.901 133 H CB -3.311 26.428 29.762 -0.038 0.000 2.257 133 H HN 0.266 nan 8.280 nan 0.000 0.961 134 P HA 0.060 nan 4.420 nan 0.000 0.260 134 P C -0.114 177.192 177.300 0.010 0.000 1.185 134 P CA 0.912 64.068 63.100 0.093 0.000 0.763 134 P CB 0.388 32.158 31.700 0.117 0.000 0.776 135 E N 1.422 121.615 120.200 -0.013 0.000 2.602 135 E HA 0.541 4.891 4.350 0.000 0.000 0.255 135 E C -0.519 176.091 176.600 0.015 0.000 1.268 135 E CA -0.672 55.709 56.400 -0.032 0.000 1.007 135 E CB 0.577 30.265 29.700 -0.019 0.000 1.208 135 E HN 0.157 nan 8.360 nan 0.000 0.584 136 V N 1.135 121.080 119.914 0.052 0.000 2.737 136 V HA 0.368 4.488 4.120 0.000 0.000 0.298 136 V C -2.819 173.345 176.094 0.117 0.000 1.163 136 V CA -1.913 60.441 62.300 0.091 0.000 0.925 136 V CB 2.312 34.214 31.823 0.131 0.000 1.037 136 V HN 0.511 nan 8.190 nan 0.000 0.433 137 P HA 0.421 nan 4.420 nan 0.000 0.291 137 P C -0.533 176.802 177.300 0.059 0.000 1.340 137 P CA -0.202 62.941 63.100 0.072 0.000 0.799 137 P CB 1.315 33.046 31.700 0.052 0.000 0.917 138 I N 3.148 123.748 120.570 0.050 0.000 2.396 138 I HA 0.097 4.267 4.170 0.000 0.000 0.289 138 I C 1.262 177.397 176.117 0.031 0.000 1.056 138 I CA 0.014 61.324 61.300 0.017 0.000 1.365 138 I CB 0.512 38.481 38.000 -0.051 0.000 1.407 138 I HN 0.268 nan 8.210 nan 0.000 0.509 139 Q N 7.063 126.884 119.800 0.034 0.000 2.348 139 Q HA 0.329 4.669 4.340 0.000 0.000 0.251 139 Q C -1.141 174.884 176.000 0.042 0.000 1.113 139 Q CA -0.035 55.792 55.803 0.041 0.000 0.902 139 Q CB 0.486 29.244 28.738 0.034 0.000 1.333 139 Q HN 0.564 nan 8.270 nan 0.000 0.457 140 L N 4.618 125.871 121.223 0.049 0.000 2.349 140 L HA 0.479 4.819 4.340 0.000 0.000 0.278 140 L C -1.241 175.629 176.870 0.000 0.000 0.996 140 L CA -0.591 54.272 54.840 0.037 0.000 0.825 140 L CB 1.131 43.225 42.059 0.058 0.000 1.243 140 L HN 0.447 nan 8.230 nan 0.000 0.412 141 K N 5.080 125.458 120.400 -0.038 0.000 2.389 141 K HA 0.347 4.667 4.320 0.000 0.000 0.261 141 K C -0.864 175.673 176.600 -0.105 0.000 1.014 141 K CA -0.728 55.498 56.287 -0.101 0.000 0.920 141 K CB 1.948 34.404 32.500 -0.074 0.000 1.149 141 K HN 0.343 nan 8.250 nan 0.000 0.444 142 V N 2.750 122.566 119.914 -0.164 0.000 2.409 142 V HA -0.056 4.064 4.120 0.000 0.000 0.270 142 V C 0.984 177.023 176.094 -0.092 0.000 1.019 142 V CA 0.180 62.415 62.300 -0.108 0.000 1.066 142 V CB 0.428 32.180 31.823 -0.118 0.000 1.021 142 V HN 0.760 nan 8.190 nan 0.000 0.476 143 S N 4.058 119.726 115.700 -0.054 0.000 2.549 143 S HA 0.500 4.970 4.470 0.000 0.000 0.260 143 S C 0.816 175.401 174.600 -0.026 0.000 1.217 143 S CA 0.122 58.297 58.200 -0.041 0.000 1.001 143 S CB 1.410 64.591 63.200 -0.031 0.000 1.059 143 S HN 0.423 nan 8.310 nan 0.000 0.537 144 V N -1.042 118.864 119.914 -0.014 0.000 4.491 144 V HA 0.315 4.435 4.120 0.000 0.000 0.164 144 V C 0.708 176.810 176.094 0.013 0.000 1.146 144 V CA 0.229 62.530 62.300 0.002 0.000 1.322 144 V CB -1.178 30.645 31.823 0.000 0.000 1.741 144 V HN 0.794 nan 8.190 nan 0.000 0.542 145 V N 0.036 119.955 119.914 0.008 0.000 2.994 145 V HA 0.035 4.155 4.120 0.000 0.000 0.287 145 V C 0.099 176.204 176.094 0.019 0.000 2.464 145 V CA 1.409 63.714 62.300 0.009 0.000 2.170 145 V CB -1.513 30.310 31.823 0.001 0.000 1.557 145 V HN 1.975 nan 8.190 nan 0.000 0.488 146 A N 0.000 122.827 122.820 0.012 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