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 2x9s_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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.242 121.649 120.400 0.011 0.000 2.559 2 K HA 0.376 4.696 4.320 -0.000 0.000 0.279 2 K C -0.084 176.516 176.600 -0.001 0.000 0.967 2 K CA 0.114 56.405 56.287 0.006 0.000 1.000 2 K CB 0.702 33.204 32.500 0.003 0.000 0.890 2 K HN 0.421 nan 8.250 nan 0.000 0.501 3 V N 2.627 122.537 119.914 -0.007 0.000 3.048 3 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 3 V C -0.255 175.827 176.094 -0.021 0.000 1.214 3 V CA -0.931 61.357 62.300 -0.019 0.000 0.984 3 V CB 2.125 33.928 31.823 -0.034 0.000 1.054 3 V HN 0.574 nan 8.190 nan 0.000 0.430 4 I N 3.993 124.549 120.570 -0.024 0.000 2.330 4 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 4 I C 0.459 176.558 176.117 -0.030 0.000 1.001 4 I CA -0.299 60.987 61.300 -0.022 0.000 1.193 4 I CB 1.236 39.225 38.000 -0.018 0.000 1.345 4 I HN 0.495 nan 8.210 nan 0.000 0.461 5 L N 5.995 127.201 121.223 -0.029 0.000 2.360 5 L HA 0.268 4.608 4.340 -0.000 0.000 0.161 5 L C 0.710 177.561 176.870 -0.032 0.000 0.874 5 L CA 0.305 55.125 54.840 -0.033 0.000 1.257 5 L CB -0.027 42.017 42.059 -0.024 0.000 1.645 5 L HN 0.588 nan 8.230 nan 0.000 0.442 6 L N -2.816 118.391 121.223 -0.027 0.000 3.354 6 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 6 L C -0.774 176.087 176.870 -0.016 0.000 1.349 6 L CA -0.867 53.958 54.840 -0.024 0.000 1.559 6 L CB 0.101 42.141 42.059 -0.032 0.000 1.610 6 L HN 0.231 nan 8.230 nan 0.000 0.523 7 E N 3.789 123.980 120.200 -0.015 0.000 2.708 7 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 7 E C -2.297 174.303 176.600 -0.000 0.000 0.937 7 E CA -0.559 55.838 56.400 -0.006 0.000 0.953 7 E CB 0.007 29.706 29.700 -0.002 0.000 0.915 7 E HN 0.059 nan 8.360 nan 0.000 0.487 8 P HA -0.011 nan 4.420 nan 0.000 0.268 8 P C -0.967 176.343 177.300 0.016 0.000 1.282 8 P CA -0.020 63.084 63.100 0.007 0.000 0.880 8 P CB 0.181 31.884 31.700 0.006 0.000 0.971 9 L N 2.619 123.854 121.223 0.020 0.000 2.375 9 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 9 L C 1.267 178.159 176.870 0.037 0.000 1.107 9 L CA -0.340 54.522 54.840 0.036 0.000 0.806 9 L CB 0.092 42.180 42.059 0.048 0.000 1.146 9 L HN 0.316 nan 8.230 nan 0.000 0.447 10 E N 2.046 122.271 120.200 0.041 0.000 2.415 10 E HA -0.111 4.239 4.350 -0.000 0.000 0.262 10 E C 0.580 177.204 176.600 0.041 0.000 1.038 10 E CA 0.392 56.813 56.400 0.035 0.000 0.921 10 E CB 0.431 30.151 29.700 0.032 0.000 0.950 10 E HN 0.651 nan 8.360 nan 0.000 0.438 11 N N 0.789 119.509 118.700 0.032 0.000 2.967 11 N HA -0.248 4.492 4.740 -0.000 0.000 0.218 11 N C -0.879 174.653 175.510 0.036 0.000 0.870 11 N CA 1.817 54.887 53.050 0.034 0.000 1.030 11 N CB -1.240 37.272 38.487 0.042 0.000 1.027 11 N HN 0.492 nan 8.380 nan 0.000 0.603 12 L N -5.683 115.561 121.223 0.035 0.000 3.586 12 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 12 L C -0.009 176.874 176.870 0.022 0.000 0.980 12 L CA -0.439 54.418 54.840 0.028 0.000 1.199 12 L CB 1.232 43.313 42.059 0.037 0.000 1.946 12 L HN 0.048 nan 8.230 nan 0.000 0.595 13 G N 0.704 109.512 108.800 0.013 0.000 2.827 13 G HA2 0.519 4.479 3.960 -0.000 0.000 0.202 13 G HA3 0.519 4.479 3.960 -0.000 0.000 0.202 13 G C -1.385 173.516 174.900 0.002 0.000 1.185 13 G CA -0.022 45.083 45.100 0.008 0.000 0.920 13 G HN 0.747 nan 8.290 nan 0.000 0.550 14 D N -0.022 120.379 120.400 0.001 0.000 3.763 14 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 14 D C 0.724 177.021 176.300 -0.005 0.000 1.108 14 D CA 0.935 54.934 54.000 -0.001 0.000 1.117 14 D CB -0.884 39.916 40.800 -0.001 0.000 0.846 14 D HN 0.854 nan 8.370 nan 0.000 0.405 15 V N 1.510 121.419 119.914 -0.008 0.000 3.086 15 V HA 0.093 4.213 4.120 -0.000 0.000 0.273 15 V C 1.927 178.015 176.094 -0.011 0.000 1.480 15 V CA 2.530 64.823 62.300 -0.012 0.000 1.481 15 V CB 0.635 32.450 31.823 -0.013 0.000 0.944 15 V HN 1.202 nan 8.190 nan 0.000 0.532 16 G N 2.855 111.647 108.800 -0.013 0.000 2.396 16 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.242 16 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.242 16 G C 0.480 175.374 174.900 -0.010 0.000 1.069 16 G CA 0.783 45.876 45.100 -0.012 0.000 0.633 16 G HN 1.408 nan 8.290 nan 0.000 0.517 17 Q N 0.786 120.581 119.800 -0.008 0.000 2.349 17 Q HA 0.421 4.761 4.340 -0.000 0.000 0.287 17 Q C 0.129 176.125 176.000 -0.006 0.000 1.044 17 Q CA 0.119 55.919 55.803 -0.005 0.000 0.918 17 Q CB 0.671 29.408 28.738 -0.003 0.000 1.242 17 Q HN 0.361 nan 8.270 nan 0.000 0.405 18 V N 4.326 124.238 119.914 -0.004 0.000 2.532 18 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 18 V C -0.313 175.782 176.094 0.000 0.000 1.041 18 V CA -0.531 61.767 62.300 -0.004 0.000 0.926 18 V CB 1.518 33.340 31.823 -0.002 0.000 0.992 18 V HN 0.632 nan 8.190 nan 0.000 0.457 19 V N 2.530 122.445 119.914 0.001 0.000 3.087 19 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 19 V C -1.538 174.564 176.094 0.014 0.000 1.187 19 V CA -0.601 61.704 62.300 0.009 0.000 0.999 19 V CB 2.546 34.376 31.823 0.011 0.000 1.049 19 V HN 0.984 nan 8.190 nan 0.000 0.431 20 D N 3.421 123.834 120.400 0.022 0.000 2.479 20 D HA 0.487 5.128 4.640 -0.000 0.000 0.218 20 D C 0.069 176.397 176.300 0.047 0.000 1.131 20 D CA -0.017 53.999 54.000 0.028 0.000 0.916 20 D CB 0.930 41.745 40.800 0.024 0.000 1.022 20 D HN 0.683 nan 8.370 nan 0.000 0.515 21 V N 0.927 120.875 119.914 0.057 0.000 3.513 21 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 21 V C 0.262 176.415 176.094 0.098 0.000 1.058 21 V CA -0.868 61.495 62.300 0.105 0.000 1.003 21 V CB 0.867 32.757 31.823 0.113 0.000 1.236 21 V HN 0.188 nan 8.190 nan 0.000 0.436 22 K N 1.045 121.528 120.400 0.138 0.000 2.185 22 K HA 0.470 4.790 4.320 -0.000 0.000 0.269 22 K C -1.992 174.674 176.600 0.110 0.000 0.987 22 K CA -1.878 54.467 56.287 0.097 0.000 0.865 22 K CB 1.720 34.264 32.500 0.074 0.000 1.090 22 K HN 0.443 nan 8.250 nan 0.000 0.450 23 P HA -0.289 nan 4.420 nan 0.000 0.219 23 P C 0.999 178.352 177.300 0.087 0.000 1.158 23 P CA 1.640 64.779 63.100 0.064 0.000 0.895 23 P CB 0.193 31.919 31.700 0.044 0.000 0.792 24 G N -1.905 106.951 108.800 0.092 0.000 2.446 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 24 G C 1.569 176.585 174.900 0.194 0.000 1.168 24 G CA 0.728 45.892 45.100 0.106 0.000 0.771 24 G HN 0.302 nan 8.290 nan 0.000 0.551 25 Y N 1.531 121.857 120.300 0.043 0.000 2.097 25 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 25 Y C 3.134 179.097 175.900 0.106 0.000 1.152 25 Y CA 1.039 59.183 58.100 0.072 0.000 1.136 25 Y CB -0.062 38.429 38.460 0.051 0.000 0.975 25 Y HN 0.319 nan 8.280 nan 0.000 0.498 26 A N 0.873 123.785 122.820 0.153 0.000 1.834 26 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 26 A C 2.133 179.742 177.584 0.041 0.000 1.203 26 A CA 2.086 54.135 52.037 0.019 0.000 0.621 26 A CB -0.925 18.084 19.000 0.016 0.000 0.841 26 A HN 0.500 nan 8.150 nan 0.000 0.446 27 R N -0.591 119.945 120.500 0.060 0.000 2.096 27 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 27 R C 1.683 178.021 176.300 0.064 0.000 1.139 27 R CA 1.630 57.759 56.100 0.048 0.000 0.952 27 R CB -0.406 29.923 30.300 0.047 0.000 0.854 27 R HN 0.528 nan 8.270 nan 0.000 0.436 28 N N -1.233 117.536 118.700 0.114 0.000 2.392 28 N HA -0.064 4.676 4.740 -0.000 0.000 0.177 28 N C 0.735 176.370 175.510 0.207 0.000 1.066 28 N CA 0.756 53.887 53.050 0.134 0.000 0.895 28 N CB 0.465 39.031 38.487 0.131 0.000 0.988 28 N HN 0.248 nan 8.380 nan 0.000 0.457 29 Y N 0.286 120.644 120.300 0.095 0.000 2.921 29 Y HA 0.268 4.818 4.550 -0.000 0.000 0.246 29 Y C 1.967 177.862 175.900 -0.008 0.000 1.030 29 Y CA -0.052 58.105 58.100 0.095 0.000 1.338 29 Y CB -0.344 38.279 38.460 0.272 0.000 1.493 29 Y HN -0.253 nan 8.280 nan 0.000 0.452 30 L N 0.126 121.302 121.223 -0.079 0.000 1.944 30 L HA -0.280 4.060 4.340 -0.000 0.000 0.218 30 L C 2.160 178.906 176.870 -0.206 0.000 1.075 30 L CA 1.794 56.490 54.840 -0.240 0.000 0.767 30 L CB -1.015 40.892 42.059 -0.253 0.000 0.890 30 L HN 0.253 nan 8.230 nan 0.000 0.434 31 L N -0.696 120.455 121.223 -0.121 0.000 2.083 31 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 31 L C -0.150 176.660 176.870 -0.099 0.000 1.083 31 L CA 1.915 56.699 54.840 -0.094 0.000 0.752 31 L CB -2.171 39.856 42.059 -0.054 0.000 0.899 31 L HN 0.139 nan 8.230 nan 0.000 0.433 32 P HA -0.179 nan 4.420 nan 0.000 0.215 32 P C 1.337 178.561 177.300 -0.127 0.000 1.157 32 P CA 1.564 64.611 63.100 -0.088 0.000 0.874 32 P CB -0.001 31.661 31.700 -0.064 0.000 0.790 33 R N -1.998 118.370 120.500 -0.220 0.000 2.317 33 R HA 0.289 4.629 4.340 -0.000 0.000 0.208 33 R C 0.703 176.898 176.300 -0.176 0.000 0.914 33 R CA 0.559 56.524 56.100 -0.224 0.000 1.060 33 R CB -0.290 29.787 30.300 -0.372 0.000 1.015 33 R HN 0.137 nan 8.270 nan 0.000 0.498 34 G N 1.745 110.451 108.800 -0.157 0.000 2.385 34 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 34 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 34 G C 0.244 175.074 174.900 -0.116 0.000 1.070 34 G CA -0.228 44.803 45.100 -0.115 0.000 1.172 34 G HN 0.294 nan 8.290 nan 0.000 0.516 35 L N -1.020 120.119 121.223 -0.140 0.000 2.664 35 L HA 0.623 4.963 4.340 -0.000 0.000 0.233 35 L C 1.245 178.059 176.870 -0.093 0.000 1.113 35 L CA 0.816 55.587 54.840 -0.115 0.000 0.896 35 L CB -0.002 41.974 42.059 -0.139 0.000 1.163 35 L HN 0.931 nan 8.230 nan 0.000 0.497 36 A N -0.617 122.147 122.820 -0.094 0.000 2.483 36 A HA 0.688 5.008 4.320 -0.000 0.000 0.294 36 A C -1.606 175.940 177.584 -0.063 0.000 1.077 36 A CA -0.403 51.590 52.037 -0.073 0.000 0.633 36 A CB 1.284 20.235 19.000 -0.081 0.000 1.318 36 A HN -0.237 nan 8.150 nan 0.000 0.455 37 V N 0.578 120.463 119.914 -0.048 0.000 2.962 37 V HA 0.472 4.592 4.120 -0.000 0.000 0.313 37 V C 0.050 176.125 176.094 -0.031 0.000 1.099 37 V CA -0.736 61.541 62.300 -0.038 0.000 0.971 37 V CB 1.904 33.709 31.823 -0.030 0.000 1.028 37 V HN 0.872 nan 8.190 nan 0.000 0.430 38 L N 2.570 123.778 121.223 -0.024 0.000 2.525 38 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 38 L C 1.325 178.187 176.870 -0.014 0.000 1.218 38 L CA 0.114 54.944 54.840 -0.017 0.000 0.878 38 L CB 1.199 43.251 42.059 -0.011 0.000 1.127 38 L HN 0.938 nan 8.230 nan 0.000 0.492 39 A N 2.917 125.730 122.820 -0.011 0.000 2.305 39 A HA 0.060 4.380 4.320 -0.000 0.000 0.236 39 A C 0.886 178.467 177.584 -0.006 0.000 1.392 39 A CA 0.143 52.175 52.037 -0.008 0.000 1.205 39 A CB -1.323 17.674 19.000 -0.005 0.000 0.881 39 A HN 0.806 nan 8.150 nan 0.000 0.558 40 T N -2.465 112.085 114.554 -0.007 0.000 2.940 40 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 40 T C 0.483 175.180 174.700 -0.005 0.000 1.056 40 T CA 0.069 62.166 62.100 -0.005 0.000 1.137 40 T CB 0.565 69.430 68.868 -0.006 0.000 0.976 40 T HN 0.538 nan 8.240 nan 0.000 0.547 41 E N 1.037 121.235 120.200 -0.003 0.000 2.533 41 E HA -0.036 4.314 4.350 -0.000 0.000 0.201 41 E C 1.653 178.251 176.600 -0.004 0.000 1.097 41 E CA 0.205 56.603 56.400 -0.003 0.000 0.887 41 E CB 0.016 29.714 29.700 -0.002 0.000 0.855 41 E HN 0.703 nan 8.360 nan 0.000 0.540 42 S N 0.281 115.978 115.700 -0.005 0.000 2.503 42 S HA 0.050 4.520 4.470 -0.000 0.000 0.215 42 S C 1.180 175.777 174.600 -0.006 0.000 1.003 42 S CA 0.181 58.378 58.200 -0.005 0.000 0.910 42 S CB 0.267 63.464 63.200 -0.005 0.000 0.790 42 S HN 0.190 nan 8.310 nan 0.000 0.514 43 N N 0.613 119.309 118.700 -0.007 0.000 2.181 43 N HA 0.218 4.958 4.740 -0.000 0.000 0.207 43 N C 0.777 176.282 175.510 -0.008 0.000 1.182 43 N CA -0.030 53.015 53.050 -0.008 0.000 0.893 43 N CB 0.086 38.566 38.487 -0.011 0.000 1.032 43 N HN 0.237 nan 8.380 nan 0.000 0.513 44 L N 1.863 123.082 121.223 -0.007 0.000 2.313 44 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 44 L C 2.010 178.877 176.870 -0.005 0.000 1.119 44 L CA 1.443 56.279 54.840 -0.006 0.000 0.809 44 L CB -0.075 41.981 42.059 -0.005 0.000 0.933 44 L HN 0.183 nan 8.230 nan 0.000 0.449 45 K N -2.216 118.181 120.400 -0.005 0.000 2.287 45 K HA 0.238 4.558 4.320 -0.000 0.000 0.199 45 K C 1.843 178.440 176.600 -0.005 0.000 1.061 45 K CA 0.766 57.050 56.287 -0.005 0.000 0.976 45 K CB -0.409 32.088 32.500 -0.004 0.000 0.898 45 K HN 0.017 nan 8.250 nan 0.000 0.492 46 A N 1.535 124.352 122.820 -0.006 0.000 2.070 46 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 46 A C 2.024 179.604 177.584 -0.007 0.000 1.159 46 A CA 1.071 53.104 52.037 -0.007 0.000 0.656 46 A CB -0.369 18.626 19.000 -0.007 0.000 0.800 46 A HN 0.356 nan 8.150 nan 0.000 0.453 47 L N -1.175 120.044 121.223 -0.007 0.000 2.416 47 L HA 0.121 4.461 4.340 -0.000 0.000 0.216 47 L C 2.047 178.913 176.870 -0.007 0.000 1.098 47 L CA 1.464 56.299 54.840 -0.008 0.000 0.840 47 L CB -0.255 41.798 42.059 -0.009 0.000 0.981 47 L HN 0.361 nan 8.230 nan 0.000 0.462 48 E N 0.636 120.832 120.200 -0.006 0.000 2.058 48 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 48 E C 1.953 178.550 176.600 -0.006 0.000 0.997 48 E CA 1.540 57.937 56.400 -0.005 0.000 0.801 48 E CB -0.048 29.649 29.700 -0.004 0.000 0.746 48 E HN 0.548 nan 8.360 nan 0.000 0.450 49 A N 1.527 124.343 122.820 -0.005 0.000 1.841 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 49 A C 2.280 179.860 177.584 -0.006 0.000 1.195 49 A CA 1.635 53.669 52.037 -0.005 0.000 0.611 49 A CB -0.616 18.381 19.000 -0.005 0.000 0.835 49 A HN 0.256 nan 8.150 nan 0.000 0.443 50 R N -0.476 120.020 120.500 -0.007 0.000 2.174 50 R HA -0.170 4.170 4.340 -0.000 0.000 0.253 50 R C 1.708 178.003 176.300 -0.008 0.000 1.165 50 R CA 1.590 57.685 56.100 -0.008 0.000 0.984 50 R CB -0.493 29.802 30.300 -0.008 0.000 0.873 50 R HN 0.474 nan 8.270 nan 0.000 0.456 51 I N 0.681 121.247 120.570 -0.008 0.000 2.716 51 I HA -0.139 4.031 4.170 -0.000 0.000 0.259 51 I C 2.373 178.485 176.117 -0.008 0.000 1.172 51 I CA 1.151 62.447 61.300 -0.008 0.000 1.478 51 I CB -0.646 37.349 38.000 -0.008 0.000 1.104 51 I HN 0.247 nan 8.210 nan 0.000 0.439 52 R N 1.851 122.347 120.500 -0.007 0.000 2.075 52 R HA 0.171 4.511 4.340 -0.000 0.000 0.220 52 R C 2.365 178.660 176.300 -0.007 0.000 1.118 52 R CA 1.126 57.222 56.100 -0.007 0.000 0.986 52 R CB -0.897 29.400 30.300 -0.005 0.000 0.884 52 R HN 0.029 nan 8.270 nan 0.000 0.439 53 A N 1.123 123.939 122.820 -0.006 0.000 1.958 53 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 53 A C 2.230 179.810 177.584 -0.007 0.000 1.178 53 A CA 2.025 54.058 52.037 -0.006 0.000 0.642 53 A CB -0.663 18.334 19.000 -0.005 0.000 0.816 53 A HN 0.666 nan 8.150 nan 0.000 0.453 54 Q N -1.384 118.411 119.800 -0.009 0.000 2.134 54 Q HA 0.138 4.478 4.340 -0.000 0.000 0.195 54 Q C 2.248 178.239 176.000 -0.015 0.000 0.958 54 Q CA 0.993 56.789 55.803 -0.012 0.000 0.840 54 Q CB -0.274 28.456 28.738 -0.013 0.000 0.918 54 Q HN 0.559 nan 8.270 nan 0.000 0.467 55 A N 1.568 124.380 122.820 -0.014 0.000 1.859 55 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 55 A C 2.044 179.619 177.584 -0.015 0.000 1.198 55 A CA 2.195 54.223 52.037 -0.016 0.000 0.629 55 A CB -0.666 18.326 19.000 -0.013 0.000 0.830 55 A HN 0.330 nan 8.150 nan 0.000 0.446 56 K N 0.047 120.441 120.400 -0.011 0.000 1.991 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 56 K C 2.176 178.771 176.600 -0.007 0.000 1.045 56 K CA 1.787 58.069 56.287 -0.008 0.000 0.937 56 K CB -0.542 31.954 32.500 -0.005 0.000 0.720 56 K HN 0.355 nan 8.250 nan 0.000 0.438 57 R N 0.244 120.740 120.500 -0.006 0.000 2.261 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 57 R C 1.893 178.189 176.300 -0.006 0.000 1.141 57 R CA 1.295 57.392 56.100 -0.004 0.000 1.001 57 R CB -0.351 29.947 30.300 -0.003 0.000 0.866 57 R HN 0.318 nan 8.270 nan 0.000 0.468 58 L N 0.734 121.949 121.223 -0.014 0.000 2.217 58 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 58 L C 0.716 177.573 176.870 -0.022 0.000 1.107 58 L CA 1.259 56.085 54.840 -0.023 0.000 0.783 58 L CB -0.352 41.685 42.059 -0.037 0.000 0.919 58 L HN 0.168 nan 8.230 nan 0.000 0.442 59 A N -0.201 122.610 122.820 -0.014 0.000 2.785 59 A HA 0.381 4.701 4.320 -0.000 0.000 0.294 59 A C 0.795 178.382 177.584 0.005 0.000 1.597 59 A CA 0.741 52.774 52.037 -0.007 0.000 1.283 59 A CB -0.479 18.518 19.000 -0.004 0.000 1.088 59 A HN 0.558 nan 8.150 nan 0.000 0.568 60 E N 0.835 121.042 120.200 0.012 0.000 1.966 60 E HA -0.010 4.340 4.350 -0.000 0.000 0.264 60 E C 0.737 177.363 176.600 0.043 0.000 1.066 60 E CA 0.244 56.660 56.400 0.026 0.000 1.866 60 E CB -0.318 29.393 29.700 0.020 0.000 3.448 60 E HN 0.292 nan 8.360 nan 0.000 1.014 61 R N 0.628 121.150 120.500 0.038 0.000 2.325 61 R HA 0.359 4.699 4.340 -0.000 0.000 0.214 61 R C 0.573 176.928 176.300 0.091 0.000 0.961 61 R CA 0.658 56.798 56.100 0.067 0.000 1.086 61 R CB 0.333 30.663 30.300 0.049 0.000 1.037 61 R HN -0.026 nan 8.270 nan 0.000 0.493 62 K N -1.845 118.584 120.400 0.049 0.000 2.659 62 K HA 0.244 4.564 4.320 -0.000 0.000 0.161 62 K C -0.299 176.311 176.600 0.016 0.000 1.250 62 K CA 0.691 56.975 56.287 -0.006 0.000 1.148 62 K CB 0.726 33.033 32.500 -0.321 0.000 1.018 62 K HN 0.081 nan 8.250 nan 0.000 0.487 63 A N -0.052 122.794 122.820 0.042 0.000 1.857 63 A HA 0.089 4.409 4.320 -0.000 0.000 0.198 63 A C 1.344 178.954 177.584 0.044 0.000 1.775 63 A CA 0.265 52.322 52.037 0.033 0.000 1.281 63 A CB 0.086 19.093 19.000 0.012 0.000 1.355 63 A HN 0.124 nan 8.150 nan 0.000 0.417 64 E N 1.541 121.771 120.200 0.049 0.000 2.274 64 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 64 E C 1.782 178.418 176.600 0.060 0.000 0.996 64 E CA 1.148 57.575 56.400 0.046 0.000 0.840 64 E CB -0.276 29.450 29.700 0.042 0.000 0.772 64 E HN 0.453 nan 8.360 nan 0.000 0.491 65 A N 1.872 124.744 122.820 0.086 0.000 2.009 65 A HA -0.252 4.068 4.320 -0.000 0.000 0.222 65 A C 1.910 179.540 177.584 0.075 0.000 1.175 65 A CA 1.916 54.015 52.037 0.103 0.000 0.651 65 A CB -0.498 18.589 19.000 0.146 0.000 0.815 65 A HN 0.287 nan 8.150 nan 0.000 0.459 66 E N 0.000 120.237 120.200 0.062 0.000 2.097 66 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 66 E C 2.062 178.682 176.600 0.033 0.000 1.000 66 E CA 1.449 57.876 56.400 0.045 0.000 0.804 66 E CB -0.442 29.280 29.700 0.037 0.000 0.740 66 E HN 0.733 nan 8.360 nan 0.000 0.454 67 R N 0.352 120.871 120.500 0.032 0.000 2.148 67 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 67 R C 2.491 178.802 176.300 0.019 0.000 1.103 67 R CA 0.528 56.641 56.100 0.022 0.000 0.983 67 R CB -0.289 30.024 30.300 0.021 0.000 0.874 67 R HN 0.134 nan 8.270 nan 0.000 0.451 68 L N 1.613 122.853 121.223 0.029 0.000 2.492 68 L HA -0.064 4.276 4.340 -0.000 0.000 0.223 68 L C 2.023 178.897 176.870 0.007 0.000 1.132 68 L CA 0.996 55.846 54.840 0.018 0.000 0.850 68 L CB 0.048 42.134 42.059 0.046 0.000 0.966 68 L HN 0.112 nan 8.230 nan 0.000 0.454 69 K N -2.292 118.121 120.400 0.022 0.000 2.287 69 K HA 0.045 4.365 4.320 -0.000 0.000 0.199 69 K C 1.453 178.059 176.600 0.010 0.000 1.061 69 K CA -0.100 56.199 56.287 0.019 0.000 0.976 69 K CB -0.135 32.387 32.500 0.036 0.000 0.898 69 K HN 0.021 nan 8.250 nan 0.000 0.492 70 E N 2.233 122.439 120.200 0.011 0.000 2.058 70 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 70 E C 2.241 178.839 176.600 -0.004 0.000 0.997 70 E CA 1.686 58.089 56.400 0.005 0.000 0.801 70 E CB -0.405 29.298 29.700 0.005 0.000 0.746 70 E HN 0.631 nan 8.360 nan 0.000 0.450 71 I N -1.462 119.104 120.570 -0.007 0.000 2.127 71 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 71 I C 2.007 178.115 176.117 -0.015 0.000 1.075 71 I CA 1.159 62.450 61.300 -0.016 0.000 1.334 71 I CB -0.486 37.505 38.000 -0.014 0.000 1.040 71 I HN -0.065 nan 8.210 nan 0.000 0.405 72 L N -0.015 121.201 121.223 -0.010 0.000 2.467 72 L HA 0.086 4.426 4.340 -0.000 0.000 0.193 72 L C 1.940 178.810 176.870 0.001 0.000 1.324 72 L CA 0.701 55.538 54.840 -0.004 0.000 2.976 72 L CB -0.807 41.234 42.059 -0.030 0.000 2.863 72 L HN 0.246 nan 8.230 nan 0.000 1.094 73 E N 0.919 121.122 120.200 0.004 0.000 4.109 73 E HA -0.390 3.960 4.350 -0.000 0.000 0.206 73 E C 0.936 177.543 176.600 0.013 0.000 1.281 73 E CA 2.383 58.790 56.400 0.012 0.000 2.179 73 E CB -1.297 28.411 29.700 0.013 0.000 1.884 73 E HN 0.804 nan 8.360 nan 0.000 0.280 74 N N 0.896 119.601 118.700 0.008 0.000 2.501 74 N HA 0.122 4.862 4.740 -0.000 0.000 0.195 74 N C 0.326 175.839 175.510 0.006 0.000 1.213 74 N CA 0.364 53.417 53.050 0.006 0.000 0.864 74 N CB 0.045 38.532 38.487 0.001 0.000 0.999 74 N HN 0.256 nan 8.380 nan 0.000 0.454 75 L N -0.259 120.972 121.223 0.013 0.000 2.416 75 L HA 0.573 4.913 4.340 -0.000 0.000 0.263 75 L C -0.179 176.717 176.870 0.043 0.000 1.065 75 L CA -0.194 54.661 54.840 0.025 0.000 0.798 75 L CB 1.542 43.627 42.059 0.042 0.000 1.267 75 L HN 0.116 nan 8.230 nan 0.000 0.467 76 T N 1.340 115.936 114.554 0.069 0.000 2.971 76 T HA 0.386 4.736 4.350 -0.000 0.000 0.304 76 T C 0.556 175.312 174.700 0.093 0.000 1.038 76 T CA -0.487 61.652 62.100 0.064 0.000 1.007 76 T CB 1.422 70.317 68.868 0.045 0.000 1.055 76 T HN 0.432 nan 8.240 nan 0.000 0.451 77 L N 1.711 122.962 121.223 0.046 0.000 2.038 77 L HA 0.262 4.602 4.340 -0.000 0.000 0.205 77 L C 0.276 177.139 176.870 -0.012 0.000 1.151 77 L CA 0.530 55.368 54.840 -0.004 0.000 0.799 77 L CB -0.066 41.967 42.059 -0.044 0.000 0.926 77 L HN 0.892 nan 8.230 nan 0.000 0.457 78 T N 1.199 115.740 114.554 -0.021 0.000 0.732 78 T HA -0.105 4.245 4.350 -0.000 0.000 0.754 78 T C -0.743 173.931 174.700 -0.043 0.000 0.989 78 T CA -0.061 62.026 62.100 -0.022 0.000 3.981 78 T CB -0.554 68.314 68.868 -0.000 0.000 2.250 78 T HN 0.117 nan 8.240 nan 0.000 0.392 79 I N 5.676 126.213 120.570 -0.055 0.000 2.582 79 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 79 I C -2.054 174.033 176.117 -0.050 0.000 1.066 79 I CA -2.615 58.648 61.300 -0.061 0.000 1.053 79 I CB 2.200 40.153 38.000 -0.079 0.000 1.241 79 I HN 0.302 nan 8.210 nan 0.000 0.421 80 P HA 0.059 nan 4.420 nan 0.000 0.265 80 P C -0.609 176.671 177.300 -0.033 0.000 1.222 80 P CA 0.261 63.341 63.100 -0.032 0.000 0.767 80 P CB 1.269 32.952 31.700 -0.028 0.000 0.801 81 V N 5.168 125.066 119.914 -0.028 0.000 2.588 81 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 81 V C 0.073 176.165 176.094 -0.004 0.000 1.042 81 V CA -1.324 60.964 62.300 -0.020 0.000 0.877 81 V CB 2.057 33.863 31.823 -0.028 0.000 0.996 81 V HN 0.395 nan 8.190 nan 0.000 0.425 82 R N 4.483 124.982 120.500 -0.001 0.000 2.345 82 R HA 0.621 4.961 4.340 -0.000 0.000 0.331 82 R C 0.092 176.429 176.300 0.062 0.000 1.067 82 R CA 0.853 56.944 56.100 -0.016 0.000 0.962 82 R CB 0.536 30.811 30.300 -0.043 0.000 0.987 82 R HN 0.975 nan 8.270 nan 0.000 0.451 83 A N 2.139 125.005 122.820 0.077 0.000 3.423 83 A HA 0.796 5.116 4.320 -0.000 0.000 0.226 83 A C 0.069 177.865 177.584 0.353 0.000 1.055 83 A CA -0.236 51.967 52.037 0.276 0.000 0.786 83 A CB 1.330 20.421 19.000 0.152 0.000 1.400 83 A HN 0.628 nan 8.150 nan 0.000 0.673 84 G N -1.045 107.975 108.800 0.367 0.000 5.528 84 G HA2 0.486 4.446 3.960 -0.000 0.000 0.194 84 G HA3 0.486 4.446 3.960 -0.000 0.000 0.194 84 G C -0.151 174.845 174.900 0.159 0.000 0.679 84 G CA 1.185 46.493 45.100 0.347 0.000 0.640 84 G HN 1.213 nan 8.290 nan 0.000 0.397 85 E N -1.233 119.030 120.200 0.105 0.000 2.553 85 E HA -0.235 4.115 4.350 -0.000 0.000 0.286 85 E C 0.518 177.151 176.600 0.054 0.000 1.245 85 E CA 1.140 57.579 56.400 0.064 0.000 1.173 85 E CB -1.157 28.574 29.700 0.052 0.000 1.850 85 E HN 0.166 nan 8.360 nan 0.000 0.587 86 T N 0.608 115.186 114.554 0.039 0.000 3.206 86 T HA 0.315 4.665 4.350 -0.000 0.000 0.253 86 T C -0.071 174.643 174.700 0.024 0.000 1.042 86 T CA 0.728 62.848 62.100 0.034 0.000 0.931 86 T CB -0.028 68.853 68.868 0.023 0.000 1.029 86 T HN 0.152 nan 8.240 nan 0.000 0.564 87 K N 1.661 122.070 120.400 0.016 0.000 2.695 87 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 87 K C -0.954 175.626 176.600 -0.033 0.000 1.016 87 K CA -0.443 55.829 56.287 -0.026 0.000 0.928 87 K CB 0.497 32.944 32.500 -0.087 0.000 1.235 87 K HN 0.073 nan 8.250 nan 0.000 0.467 88 I N 3.838 124.415 120.570 0.012 0.000 2.836 88 I HA 0.025 4.194 4.170 -0.000 0.000 0.285 88 I C 0.211 176.343 176.117 0.024 0.000 1.174 88 I CA -0.117 61.227 61.300 0.074 0.000 1.405 88 I CB 0.432 38.464 38.000 0.053 0.000 1.385 88 I HN 0.623 nan 8.210 nan 0.000 0.594 89 Y N 3.484 123.782 120.300 -0.003 0.000 2.881 89 Y HA 0.444 4.994 4.550 -0.000 0.000 0.369 89 Y C 0.903 176.800 175.900 -0.005 0.000 1.066 89 Y CA -0.096 58.003 58.100 -0.003 0.000 1.616 89 Y CB -0.171 38.287 38.460 -0.004 0.000 1.436 89 Y HN 0.705 nan 8.280 nan 0.000 0.505 90 G N -0.904 107.950 108.800 0.090 0.000 2.327 90 G HA2 0.397 4.357 3.960 -0.000 0.000 0.291 90 G HA3 0.397 4.357 3.960 -0.000 0.000 0.291 90 G C -1.256 173.659 174.900 0.026 0.000 1.290 90 G CA -0.451 44.680 45.100 0.052 0.000 0.857 90 G HN 0.237 nan 8.290 nan 0.000 0.520 91 S N -2.360 113.347 115.700 0.012 0.000 2.697 91 S HA 0.838 5.308 4.470 -0.000 0.000 0.289 91 S C -1.103 173.485 174.600 -0.021 0.000 1.149 91 S CA -0.219 57.979 58.200 -0.003 0.000 0.850 91 S CB 1.684 64.889 63.200 0.010 0.000 1.151 91 S HN 2.219 nan 8.310 nan 0.000 0.491 92 V N 1.183 121.071 119.914 -0.043 0.000 2.409 92 V HA 0.675 4.795 4.120 -0.000 0.000 0.290 92 V C -0.007 176.067 176.094 -0.034 0.000 1.017 92 V CA 0.150 62.417 62.300 -0.054 0.000 0.841 92 V CB 0.743 32.505 31.823 -0.102 0.000 1.003 92 V HN 1.214 nan 8.190 nan 0.000 0.426 93 T N 5.053 119.599 114.554 -0.014 0.000 2.849 93 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 93 T C 1.549 176.250 174.700 0.003 0.000 1.004 93 T CA 0.427 62.529 62.100 0.003 0.000 1.021 93 T CB 1.490 70.362 68.868 0.006 0.000 1.013 93 T HN 1.417 nan 8.240 nan 0.000 0.527 94 A N 2.839 125.672 122.820 0.020 0.000 1.948 94 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 94 A C 2.207 179.802 177.584 0.019 0.000 1.177 94 A CA 2.012 54.067 52.037 0.030 0.000 0.636 94 A CB -0.672 18.357 19.000 0.048 0.000 0.815 94 A HN 0.966 nan 8.150 nan 0.000 0.449 95 K N -0.649 119.759 120.400 0.015 0.000 2.148 95 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 95 K C 1.658 178.256 176.600 -0.005 0.000 1.050 95 K CA 1.158 57.450 56.287 0.009 0.000 0.942 95 K CB -0.174 32.331 32.500 0.008 0.000 0.724 95 K HN 0.463 nan 8.250 nan 0.000 0.446 96 D N 1.306 121.700 120.400 -0.011 0.000 2.149 96 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 96 D C 1.745 178.024 176.300 -0.035 0.000 0.972 96 D CA 0.737 54.724 54.000 -0.023 0.000 0.835 96 D CB 0.121 40.904 40.800 -0.027 0.000 0.966 96 D HN 0.113 nan 8.370 nan 0.000 0.476 97 I N 1.009 121.559 120.570 -0.034 0.000 2.054 97 I HA -0.277 3.893 4.170 -0.000 0.000 0.231 97 I C 2.635 178.720 176.117 -0.053 0.000 1.052 97 I CA 1.210 62.482 61.300 -0.047 0.000 1.320 97 I CB -0.564 37.418 38.000 -0.031 0.000 1.063 97 I HN -0.056 nan 8.210 nan 0.000 0.393 98 A N 0.253 123.049 122.820 -0.038 0.000 1.997 98 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 98 A C 2.222 179.779 177.584 -0.045 0.000 1.172 98 A CA 2.137 54.145 52.037 -0.047 0.000 0.645 98 A CB -0.969 18.017 19.000 -0.023 0.000 0.813 98 A HN 0.650 nan 8.150 nan 0.000 0.454 99 E N -0.165 120.015 120.200 -0.033 0.000 2.149 99 E HA -0.301 4.049 4.350 -0.000 0.000 0.215 99 E C 1.826 178.402 176.600 -0.040 0.000 1.055 99 E CA 2.079 58.462 56.400 -0.029 0.000 0.870 99 E CB -0.328 29.356 29.700 -0.026 0.000 0.764 99 E HN 0.596 nan 8.360 nan 0.000 0.463 100 A N 0.034 122.821 122.820 -0.056 0.000 2.169 100 A HA 0.097 4.417 4.320 -0.000 0.000 0.210 100 A C 1.881 179.405 177.584 -0.100 0.000 1.168 100 A CA 0.275 52.272 52.037 -0.067 0.000 0.813 100 A CB -0.090 18.869 19.000 -0.068 0.000 0.861 100 A HN 0.342 nan 8.150 nan 0.000 0.481 101 L N 0.207 121.360 121.223 -0.117 0.000 2.191 101 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 101 L C 1.217 178.013 176.870 -0.123 0.000 1.103 101 L CA 1.893 56.629 54.840 -0.172 0.000 0.769 101 L CB -0.376 41.595 42.059 -0.147 0.000 0.908 101 L HN 0.180 nan 8.230 nan 0.000 0.438 102 S N -0.261 115.396 115.700 -0.072 0.000 2.699 102 S HA 0.280 4.750 4.470 -0.000 0.000 0.251 102 S C 1.068 175.651 174.600 -0.027 0.000 1.179 102 S CA -0.121 58.056 58.200 -0.037 0.000 1.200 102 S CB -0.236 62.949 63.200 -0.025 0.000 0.848 102 S HN 0.468 nan 8.310 nan 0.000 0.472 103 R N -0.809 119.670 120.500 -0.036 0.000 2.424 103 R HA 0.146 4.486 4.340 -0.000 0.000 0.175 103 R C 1.596 177.888 176.300 -0.014 0.000 0.929 103 R CA -0.059 56.029 56.100 -0.020 0.000 1.790 103 R CB -0.113 30.172 30.300 -0.025 0.000 1.653 103 R HN 0.240 nan 8.270 nan 0.000 0.487 104 Q N -0.175 119.589 119.800 -0.060 0.000 2.212 104 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 104 Q C 0.806 176.903 176.000 0.161 0.000 0.950 104 Q CA 1.364 57.138 55.803 -0.047 0.000 0.863 104 Q CB 0.435 29.027 28.738 -0.242 0.000 0.944 104 Q HN 0.518 nan 8.270 nan 0.000 0.465 105 H N -3.375 115.682 119.070 -0.022 0.000 2.027 105 H HA 0.317 4.873 4.556 -0.000 0.000 0.209 105 H C 0.463 175.778 175.328 -0.020 0.000 0.903 105 H CA 0.118 56.153 56.048 -0.022 0.000 1.078 105 H CB 1.581 31.326 29.762 -0.027 0.000 1.248 105 H HN 0.258 nan 8.280 nan 0.000 0.432 106 G N 1.238 110.107 108.800 0.115 0.000 2.165 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.144 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.144 106 G C -0.573 174.348 174.900 0.035 0.000 1.049 106 G CA -0.072 45.058 45.100 0.050 0.000 0.741 106 G HN 0.186 nan 8.290 nan 0.000 0.493 107 V N 1.139 121.073 119.914 0.034 0.000 2.481 107 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 107 V C 0.618 176.694 176.094 -0.029 0.000 1.042 107 V CA -0.180 62.121 62.300 0.003 0.000 0.928 107 V CB 1.644 33.471 31.823 0.007 0.000 0.986 107 V HN 0.259 nan 8.190 nan 0.000 0.462 108 T N 5.975 120.510 114.554 -0.032 0.000 2.767 108 T HA 0.719 5.069 4.350 -0.000 0.000 0.284 108 T C -0.508 174.160 174.700 -0.053 0.000 0.973 108 T CA -0.041 62.043 62.100 -0.027 0.000 0.996 108 T CB 0.767 69.636 68.868 0.002 0.000 0.927 108 T HN 0.335 nan 8.240 nan 0.000 0.456 109 I N 2.341 122.884 120.570 -0.044 0.000 2.828 109 I HA 0.332 4.502 4.170 -0.000 0.000 0.302 109 I C -0.386 175.808 176.117 0.129 0.000 1.101 109 I CA -0.780 60.496 61.300 -0.038 0.000 1.031 109 I CB 2.200 40.084 38.000 -0.193 0.000 1.231 109 I HN 0.512 nan 8.210 nan 0.000 0.427 110 D N 6.624 127.217 120.400 0.322 0.000 2.373 110 D HA 0.267 4.907 4.640 -0.000 0.000 0.227 110 D C -1.883 174.534 176.300 0.196 0.000 1.091 110 D CA -1.948 52.171 54.000 0.197 0.000 0.840 110 D CB 2.140 43.020 40.800 0.134 0.000 1.060 110 D HN 0.182 nan 8.370 nan 0.000 0.502 111 P HA -0.208 nan 4.420 nan 0.000 0.213 111 P C 0.929 178.263 177.300 0.057 0.000 1.170 111 P CA 1.208 64.361 63.100 0.088 0.000 0.902 111 P CB 0.311 32.041 31.700 0.050 0.000 0.789 112 K N -0.570 119.848 120.400 0.030 0.000 2.442 112 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 112 K C 2.091 178.670 176.600 -0.034 0.000 1.045 112 K CA 0.889 57.177 56.287 0.001 0.000 0.937 112 K CB -0.265 32.234 32.500 -0.001 0.000 0.757 112 K HN 0.182 nan 8.250 nan 0.000 0.474 113 R N 0.113 120.578 120.500 -0.057 0.000 2.432 113 R HA 0.212 4.552 4.340 -0.000 0.000 0.260 113 R C 1.045 177.194 176.300 -0.252 0.000 0.935 113 R CA -0.254 55.721 56.100 -0.209 0.000 1.080 113 R CB 0.296 30.374 30.300 -0.371 0.000 1.155 113 R HN 0.097 nan 8.270 nan 0.000 0.531 114 L N -0.855 120.348 121.223 -0.032 0.000 2.584 114 L HA 0.132 4.472 4.340 -0.000 0.000 0.153 114 L C 1.065 177.939 176.870 0.007 0.000 1.336 114 L CA 0.899 55.779 54.840 0.067 0.000 2.295 114 L CB 0.167 42.306 42.059 0.132 0.000 2.581 114 L HN 0.132 nan 8.230 nan 0.000 0.640 115 A N -1.192 121.652 122.820 0.041 0.000 2.726 115 A HA 0.230 4.550 4.320 -0.000 0.000 0.192 115 A C -0.296 177.306 177.584 0.030 0.000 1.412 115 A CA -0.304 51.745 52.037 0.020 0.000 1.073 115 A CB 0.062 19.072 19.000 0.018 0.000 1.331 115 A HN 0.267 nan 8.150 nan 0.000 0.537 116 L N 1.000 122.253 121.223 0.051 0.000 2.418 116 L HA 0.541 4.881 4.340 -0.000 0.000 0.265 116 L C 0.851 177.746 176.870 0.041 0.000 1.143 116 L CA 0.360 55.233 54.840 0.055 0.000 0.809 116 L CB 0.778 42.898 42.059 0.103 0.000 1.124 116 L HN 0.430 nan 8.230 nan 0.000 0.456 117 E N 1.909 122.129 120.200 0.033 0.000 2.081 117 E HA 0.129 4.479 4.350 -0.000 0.000 0.213 117 E C -0.212 176.408 176.600 0.033 0.000 0.921 117 E CA 0.032 56.447 56.400 0.024 0.000 0.936 117 E CB -0.118 29.589 29.700 0.012 0.000 0.981 117 E HN 0.489 nan 8.360 nan 0.000 0.502 118 K N 2.304 122.723 120.400 0.032 0.000 2.440 118 K HA 0.048 4.368 4.320 -0.000 0.000 0.270 118 K C -2.218 174.418 176.600 0.060 0.000 0.980 118 K CA -0.905 55.404 56.287 0.038 0.000 0.953 118 K CB -0.129 32.391 32.500 0.033 0.000 0.925 118 K HN 0.170 nan 8.250 nan 0.000 0.497 119 P HA 0.019 nan 4.420 nan 0.000 0.279 119 P C 0.726 178.072 177.300 0.076 0.000 1.318 119 P CA 0.118 63.250 63.100 0.053 0.000 0.819 119 P CB 0.214 31.932 31.700 0.030 0.000 0.927 120 I N 1.306 121.950 120.570 0.123 0.000 4.609 120 I HA -0.545 3.625 4.170 -0.000 0.000 0.084 120 I C 2.248 178.457 176.117 0.152 0.000 0.656 120 I CA 2.638 64.044 61.300 0.177 0.000 0.599 120 I CB -1.183 36.733 38.000 -0.140 0.000 0.527 120 I HN 0.453 nan 8.210 nan 0.000 0.196 121 K N -1.178 119.250 120.400 0.047 0.000 10.341 121 K HA -0.320 4.000 4.320 -0.000 0.000 0.518 121 K C 0.862 177.503 176.600 0.068 0.000 0.380 121 K CA 2.396 58.709 56.287 0.042 0.000 1.946 121 K CB -1.008 31.515 32.500 0.038 0.000 0.755 121 K HN 0.494 nan 8.250 nan 0.000 1.155 122 E N 0.168 120.449 120.200 0.133 0.000 4.510 122 E HA 0.232 4.582 4.350 -0.000 0.000 0.543 122 E C 1.354 178.076 176.600 0.204 0.000 1.470 122 E CA 1.139 57.623 56.400 0.141 0.000 3.557 122 E CB -0.127 29.652 29.700 0.131 0.000 1.518 122 E HN 0.373 nan 8.360 nan 0.000 0.505 123 L N -3.416 117.953 121.223 0.243 0.000 3.429 123 L HA 0.282 4.622 4.340 -0.000 0.000 0.222 123 L C 1.201 178.215 176.870 0.239 0.000 1.740 123 L CA 0.488 55.497 54.840 0.281 0.000 1.801 123 L CB -0.376 41.761 42.059 0.130 0.000 1.764 123 L HN 0.685 nan 8.230 nan 0.000 0.566 124 G N 0.533 109.409 108.800 0.128 0.000 4.610 124 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.323 124 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.323 124 G C -0.119 174.849 174.900 0.113 0.000 1.377 124 G CA 0.676 45.823 45.100 0.079 0.000 1.023 124 G HN 0.543 nan 8.290 nan 0.000 0.755 125 E N -1.242 119.043 120.200 0.140 0.000 2.419 125 E HA 0.561 4.911 4.350 -0.000 0.000 0.285 125 E C -1.763 174.954 176.600 0.194 0.000 1.079 125 E CA -0.526 55.995 56.400 0.201 0.000 0.864 125 E CB 0.942 30.700 29.700 0.097 0.000 1.216 125 E HN 0.363 nan 8.360 nan 0.000 0.428 126 Y N -0.095 120.209 120.300 0.007 0.000 2.587 126 Y HA 0.795 5.345 4.550 -0.000 0.000 0.337 126 Y C -0.066 175.839 175.900 0.008 0.000 1.065 126 Y CA -0.947 57.157 58.100 0.007 0.000 1.126 126 Y CB 1.936 40.400 38.460 0.007 0.000 1.279 126 Y HN 0.186 nan 8.280 nan 0.000 0.489 127 V N 3.477 123.480 119.914 0.148 0.000 3.019 127 V HA 0.226 4.346 4.120 -0.000 0.000 0.248 127 V C -1.863 174.268 176.094 0.063 0.000 1.660 127 V CA -0.696 61.657 62.300 0.089 0.000 0.874 127 V CB 1.366 33.221 31.823 0.053 0.000 1.161 127 V HN 0.545 nan 8.190 nan 0.000 0.491 128 L N 3.644 124.912 121.223 0.076 0.000 2.545 128 L HA 0.603 4.943 4.340 -0.000 0.000 0.258 128 L C 0.483 177.397 176.870 0.074 0.000 0.942 128 L CA -0.043 54.834 54.840 0.062 0.000 0.855 128 L CB 2.793 44.888 42.059 0.060 0.000 1.374 128 L HN 0.734 nan 8.230 nan 0.000 0.411 129 T N 2.099 116.690 114.554 0.062 0.000 2.848 129 T HA -0.068 4.282 4.350 -0.000 0.000 0.340 129 T C 0.367 175.145 174.700 0.131 0.000 1.091 129 T CA 0.653 62.799 62.100 0.076 0.000 1.123 129 T CB 0.826 69.717 68.868 0.037 0.000 1.042 129 T HN 0.574 nan 8.240 nan 0.000 0.544 130 Y N 2.021 122.311 120.300 -0.017 0.000 2.504 130 Y HA 0.453 5.003 4.550 -0.000 0.000 0.235 130 Y C 0.761 176.635 175.900 -0.044 0.000 1.024 130 Y CA 0.180 58.266 58.100 -0.023 0.000 1.161 130 Y CB 0.200 38.646 38.460 -0.023 0.000 1.045 130 Y HN 0.749 nan 8.280 nan 0.000 0.480 131 K N -1.040 119.137 120.400 -0.372 0.000 5.165 131 K HA 0.110 4.430 4.320 -0.000 0.000 0.659 131 K C -3.012 173.244 176.600 -0.573 0.000 1.092 131 K CA -0.683 55.320 56.287 -0.473 0.000 0.952 131 K CB 0.647 32.874 32.500 -0.455 0.000 1.430 131 K HN 0.201 nan 8.250 nan 0.000 0.654 132 P HA 0.358 nan 4.420 nan 0.000 0.321 132 P C -0.639 176.085 177.300 -0.960 0.000 1.277 132 P CA -0.106 62.651 63.100 -0.571 0.000 0.839 132 P CB 0.797 32.294 31.700 -0.339 0.000 1.352 133 H N -3.283 115.765 119.070 -0.036 0.000 1.452 133 H HA -0.196 4.360 4.556 -0.000 0.000 0.090 133 H C -1.955 173.370 175.328 -0.005 0.000 1.657 133 H CA -0.056 55.982 56.048 -0.017 0.000 1.901 133 H CB -3.232 26.522 29.762 -0.013 0.000 2.257 133 H HN 0.206 nan 8.280 nan 0.000 0.961 134 P HA 0.030 nan 4.420 nan 0.000 0.245 134 P C 0.057 177.384 177.300 0.045 0.000 1.347 134 P CA 0.965 64.150 63.100 0.141 0.000 1.314 134 P CB -0.311 31.502 31.700 0.187 0.000 1.679 135 E N 0.568 120.753 120.200 -0.025 0.000 3.196 135 E HA 0.381 4.731 4.350 -0.000 0.000 0.268 135 E C -0.315 176.305 176.600 0.034 0.000 1.430 135 E CA -0.709 55.672 56.400 -0.032 0.000 1.176 135 E CB 0.615 30.284 29.700 -0.051 0.000 1.228 135 E HN 0.053 nan 8.360 nan 0.000 0.730 136 V N 1.991 121.945 119.914 0.067 0.000 2.610 136 V HA 0.257 4.377 4.120 -0.000 0.000 0.288 136 V C -2.704 173.438 176.094 0.080 0.000 1.055 136 V CA -1.969 60.374 62.300 0.073 0.000 0.902 136 V CB 1.954 33.825 31.823 0.080 0.000 1.030 136 V HN 0.434 nan 8.190 nan 0.000 0.448 137 P HA 0.296 nan 4.420 nan 0.000 0.276 137 P C -0.049 177.279 177.300 0.047 0.000 1.253 137 P CA 0.120 63.252 63.100 0.053 0.000 0.766 137 P CB 1.496 33.218 31.700 0.037 0.000 0.845 138 I N 2.528 123.130 120.570 0.053 0.000 2.970 138 I HA 0.222 4.392 4.170 -0.000 0.000 0.310 138 I C 0.261 176.403 176.117 0.041 0.000 1.010 138 I CA -0.839 60.482 61.300 0.035 0.000 1.228 138 I CB 1.290 39.301 38.000 0.018 0.000 1.433 138 I HN 0.325 nan 8.210 nan 0.000 0.573 139 Q N 5.382 125.204 119.800 0.036 0.000 2.309 139 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 139 Q C -1.950 174.075 176.000 0.042 0.000 1.023 139 Q CA -0.568 55.262 55.803 0.044 0.000 0.758 139 Q CB 1.756 30.517 28.738 0.038 0.000 1.247 139 Q HN 0.638 nan 8.270 nan 0.000 0.455 140 L N 3.499 124.756 121.223 0.056 0.000 2.386 140 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 140 L C -1.441 175.458 176.870 0.048 0.000 0.993 140 L CA -0.644 54.216 54.840 0.033 0.000 0.819 140 L CB 1.803 43.870 42.059 0.014 0.000 1.294 140 L HN 0.564 nan 8.230 nan 0.000 0.414 141 K N 3.971 124.381 120.400 0.017 0.000 2.274 141 K HA 0.437 4.757 4.320 -0.000 0.000 0.262 141 K C -1.062 175.525 176.600 -0.021 0.000 0.961 141 K CA -0.770 55.531 56.287 0.023 0.000 0.833 141 K CB 2.343 34.858 32.500 0.025 0.000 1.102 141 K HN 0.324 nan 8.250 nan 0.000 0.436 142 V N 3.381 123.282 119.914 -0.022 0.000 2.439 142 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 142 V C 0.926 177.007 176.094 -0.022 0.000 1.040 142 V CA -0.157 62.099 62.300 -0.073 0.000 1.002 142 V CB 0.484 32.259 31.823 -0.080 0.000 1.000 142 V HN 0.947 nan 8.190 nan 0.000 0.477 143 S N 5.725 121.406 115.700 -0.032 0.000 2.546 143 S HA 0.670 5.140 4.470 -0.000 0.000 0.265 143 S C 0.003 174.601 174.600 -0.002 0.000 1.190 143 S CA -0.427 57.766 58.200 -0.013 0.000 1.014 143 S CB 1.388 64.576 63.200 -0.019 0.000 1.087 143 S HN 0.422 nan 8.310 nan 0.000 0.525 144 V N -1.413 118.501 119.914 -0.000 0.000 3.119 144 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 144 V C 0.503 176.594 176.094 -0.005 0.000 1.304 144 V CA -0.507 61.796 62.300 0.005 0.000 1.057 144 V CB 0.662 32.490 31.823 0.009 0.000 1.150 144 V HN 1.048 nan 8.190 nan 0.000 0.474 145 V N -0.825 119.084 119.914 -0.009 0.000 2.140 145 V HA 0.031 4.151 4.120 -0.000 0.000 0.114 145 V C 0.275 176.355 176.094 -0.025 0.000 2.724 145 V CA 1.538 63.826 62.300 -0.020 0.000 1.908 145 V CB -1.414 30.399 31.823 -0.016 0.000 1.210 145 V HN 2.410 nan 8.190 nan 0.000 0.457 146 A N 0.000 122.804 122.820 -0.027 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