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 3pyr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.672 122.085 120.400 0.021 0.000 2.339 2 K HA 0.624 4.944 4.320 0.000 0.000 0.286 2 K C -0.470 176.138 176.600 0.014 0.000 1.050 2 K CA -0.622 55.676 56.287 0.018 0.000 0.956 2 K CB 0.788 33.296 32.500 0.014 0.000 0.990 2 K HN 0.510 nan 8.250 nan 0.000 0.475 3 V N -0.121 119.802 119.914 0.015 0.000 3.141 3 V HA 0.633 4.753 4.120 0.000 0.000 0.312 3 V C -1.010 175.086 176.094 0.004 0.000 1.157 3 V CA -1.276 61.026 62.300 0.004 0.000 1.041 3 V CB 1.679 33.501 31.823 -0.001 0.000 1.071 3 V HN 0.803 nan 8.190 nan 0.000 0.441 4 I N 3.131 123.698 120.570 -0.005 0.000 2.495 4 I HA 0.504 4.674 4.170 0.000 0.000 0.277 4 I C -0.399 175.711 176.117 -0.011 0.000 1.045 4 I CA -0.877 60.420 61.300 -0.004 0.000 1.135 4 I CB 1.012 39.009 38.000 -0.005 0.000 1.241 4 I HN 0.799 nan 8.210 nan 0.000 0.469 5 L N 6.177 127.396 121.223 -0.006 0.000 2.360 5 L HA 0.420 4.760 4.340 0.000 0.000 0.276 5 L C 0.003 176.866 176.870 -0.013 0.000 1.121 5 L CA -0.493 54.340 54.840 -0.013 0.000 0.845 5 L CB 0.342 42.402 42.059 0.002 0.000 1.143 5 L HN 0.681 nan 8.230 nan 0.000 0.452 6 L N 0.871 122.081 121.223 -0.023 0.000 2.956 6 L HA 0.719 5.059 4.340 0.000 0.000 0.232 6 L C -0.310 176.547 176.870 -0.021 0.000 1.291 6 L CA -0.214 54.614 54.840 -0.020 0.000 1.122 6 L CB -0.095 41.950 42.059 -0.024 0.000 1.461 6 L HN 0.824 nan 8.230 nan 0.000 0.470 7 E N 0.992 121.184 120.200 -0.014 0.000 2.552 7 E HA 0.316 4.666 4.350 0.000 0.000 0.297 7 E C -3.051 173.550 176.600 0.002 0.000 1.038 7 E CA -1.017 55.377 56.400 -0.011 0.000 0.856 7 E CB 1.796 31.483 29.700 -0.022 0.000 1.222 7 E HN 0.006 nan 8.360 nan 0.000 0.422 8 P HA 0.117 nan 4.420 nan 0.000 0.263 8 P C -0.551 176.764 177.300 0.025 0.000 1.247 8 P CA 0.368 63.476 63.100 0.014 0.000 0.876 8 P CB 0.002 31.708 31.700 0.011 0.000 0.928 9 L N 3.361 124.606 121.223 0.036 0.000 2.322 9 L HA 0.234 4.574 4.340 0.000 0.000 0.279 9 L C 1.782 178.687 176.870 0.058 0.000 1.036 9 L CA -0.924 53.951 54.840 0.059 0.000 0.807 9 L CB 1.368 43.476 42.059 0.081 0.000 1.226 9 L HN 0.218 nan 8.230 nan 0.000 0.433 10 E N 1.761 122.000 120.200 0.065 0.000 1.992 10 E HA -0.245 4.105 4.350 0.000 0.000 0.202 10 E C 1.273 177.899 176.600 0.043 0.000 1.007 10 E CA 1.587 58.016 56.400 0.048 0.000 0.857 10 E CB -0.293 29.436 29.700 0.048 0.000 0.796 10 E HN 0.689 nan 8.360 nan 0.000 0.486 11 N N 0.585 119.312 118.700 0.045 0.000 2.223 11 N HA -0.123 4.617 4.740 0.000 0.000 0.185 11 N C 1.640 177.176 175.510 0.042 0.000 1.016 11 N CA 0.701 53.769 53.050 0.030 0.000 0.863 11 N CB -0.043 38.449 38.487 0.007 0.000 0.983 11 N HN -0.004 nan 8.380 nan 0.000 0.429 12 L N -1.101 120.164 121.223 0.071 0.000 1.947 12 L HA 0.293 4.633 4.340 0.000 0.000 0.211 12 L C 1.515 178.414 176.870 0.050 0.000 1.098 12 L CA 1.818 56.704 54.840 0.076 0.000 0.767 12 L CB -1.837 40.288 42.059 0.110 0.000 0.891 12 L HN 0.361 nan 8.230 nan 0.000 0.436 13 G N -1.846 106.981 108.800 0.046 0.000 2.315 13 G HA2 0.210 4.170 3.960 0.000 0.000 0.294 13 G HA3 0.210 4.170 3.960 0.000 0.000 0.294 13 G C -1.701 173.215 174.900 0.026 0.000 1.300 13 G CA -0.665 44.453 45.100 0.031 0.000 0.843 13 G HN 0.113 nan 8.290 nan 0.000 0.527 14 D N -0.499 119.912 120.400 0.018 0.000 2.371 14 D HA 0.421 5.061 4.640 0.000 0.000 0.242 14 D C 1.262 177.568 176.300 0.011 0.000 1.218 14 D CA -0.191 53.817 54.000 0.013 0.000 0.945 14 D CB 1.077 41.882 40.800 0.009 0.000 1.137 14 D HN 0.287 nan 8.370 nan 0.000 0.464 15 V N 0.231 120.149 119.914 0.006 0.000 3.209 15 V HA 0.248 4.368 4.120 0.000 0.000 0.305 15 V C 1.858 177.954 176.094 0.003 0.000 1.127 15 V CA 1.146 63.447 62.300 0.002 0.000 1.235 15 V CB 0.430 32.252 31.823 -0.002 0.000 0.987 15 V HN 0.908 nan 8.190 nan 0.000 0.499 16 G N 1.849 110.650 108.800 0.001 0.000 2.220 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 16 G C 0.260 175.163 174.900 0.004 0.000 0.977 16 G CA 0.630 45.730 45.100 0.001 0.000 0.634 16 G HN 0.747 nan 8.290 nan 0.000 0.539 17 Q N -0.347 119.458 119.800 0.007 0.000 2.373 17 Q HA 0.508 4.848 4.340 0.000 0.000 0.255 17 Q C -0.105 175.902 176.000 0.012 0.000 0.980 17 Q CA -0.180 55.629 55.803 0.011 0.000 0.882 17 Q CB 1.892 30.639 28.738 0.015 0.000 1.249 17 Q HN 0.180 nan 8.270 nan 0.000 0.438 18 V N 2.880 122.802 119.914 0.013 0.000 2.357 18 V HA 0.410 4.530 4.120 0.000 0.000 0.284 18 V C -0.624 175.481 176.094 0.019 0.000 1.018 18 V CA -0.507 61.801 62.300 0.014 0.000 0.841 18 V CB 1.510 33.339 31.823 0.011 0.000 0.991 18 V HN 0.500 nan 8.190 nan 0.000 0.437 19 V N 4.265 124.195 119.914 0.026 0.000 2.760 19 V HA 0.599 4.719 4.120 0.000 0.000 0.309 19 V C -1.166 174.952 176.094 0.041 0.000 1.077 19 V CA -0.543 61.777 62.300 0.034 0.000 0.910 19 V CB 2.542 34.391 31.823 0.043 0.000 1.008 19 V HN 0.894 nan 8.190 nan 0.000 0.424 20 D N 4.786 125.209 120.400 0.039 0.000 2.277 20 D HA 0.537 5.177 4.640 0.000 0.000 0.249 20 D C -0.030 176.305 176.300 0.060 0.000 1.134 20 D CA 0.395 54.421 54.000 0.043 0.000 0.863 20 D CB 1.704 42.522 40.800 0.031 0.000 1.143 20 D HN 0.725 nan 8.370 nan 0.000 0.458 21 V N -0.881 119.083 119.914 0.083 0.000 3.126 21 V HA 0.544 4.664 4.120 0.000 0.000 0.314 21 V C -0.159 176.003 176.094 0.114 0.000 1.138 21 V CA -1.256 61.117 62.300 0.122 0.000 1.034 21 V CB 1.626 33.595 31.823 0.242 0.000 1.075 21 V HN 0.255 nan 8.190 nan 0.000 0.442 22 K N 2.096 122.568 120.400 0.121 0.000 2.489 22 K HA 0.183 4.503 4.320 0.000 0.000 0.278 22 K C -1.828 174.848 176.600 0.126 0.000 1.000 22 K CA -0.692 55.654 56.287 0.099 0.000 1.012 22 K CB 0.746 33.289 32.500 0.072 0.000 0.903 22 K HN 0.528 nan 8.250 nan 0.000 0.485 23 P HA -0.238 nan 4.420 nan 0.000 0.214 23 P C 1.346 178.695 177.300 0.081 0.000 1.169 23 P CA 1.545 64.684 63.100 0.066 0.000 0.908 23 P CB 0.017 31.744 31.700 0.044 0.000 0.791 24 G N -1.524 107.328 108.800 0.087 0.000 2.469 24 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 24 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 24 G C 1.623 176.611 174.900 0.147 0.000 1.150 24 G CA 0.954 46.111 45.100 0.094 0.000 0.763 24 G HN 0.305 nan 8.290 nan 0.000 0.561 25 Y N 1.546 121.870 120.300 0.040 0.000 2.181 25 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 25 Y C 2.895 178.869 175.900 0.123 0.000 1.146 25 Y CA 1.489 59.629 58.100 0.066 0.000 1.164 25 Y CB 0.014 38.501 38.460 0.044 0.000 0.982 25 Y HN 0.270 nan 8.280 nan 0.000 0.515 26 A N 0.243 123.046 122.820 -0.027 0.000 1.935 26 A HA -0.053 4.267 4.320 0.000 0.000 0.214 26 A C 2.235 179.783 177.584 -0.060 0.000 1.178 26 A CA 0.995 52.959 52.037 -0.121 0.000 0.640 26 A CB -0.590 18.384 19.000 -0.044 0.000 0.825 26 A HN 0.480 nan 8.150 nan 0.000 0.447 27 R N -0.618 119.881 120.500 -0.002 0.000 2.115 27 R HA -0.056 4.284 4.340 0.000 0.000 0.230 27 R C 0.259 176.565 176.300 0.010 0.000 1.111 27 R CA 1.437 57.540 56.100 0.004 0.000 0.976 27 R CB -0.002 30.310 30.300 0.020 0.000 0.870 27 R HN 0.391 nan 8.270 nan 0.000 0.445 28 N N -1.298 117.424 118.700 0.037 0.000 2.238 28 N HA 0.044 4.785 4.740 0.000 0.000 0.235 28 N C -0.679 174.911 175.510 0.134 0.000 1.209 28 N CA 0.084 53.174 53.050 0.067 0.000 0.879 28 N CB 1.008 39.541 38.487 0.076 0.000 1.136 28 N HN 0.246 nan 8.380 nan 0.000 0.517 29 Y N -0.559 119.680 120.300 -0.101 0.000 3.297 29 Y HA 0.255 4.805 4.550 -0.000 0.000 0.165 29 Y C 1.261 177.045 175.900 -0.194 0.000 0.957 29 Y CA -0.004 58.018 58.100 -0.131 0.000 1.825 29 Y CB -0.273 38.107 38.460 -0.133 0.000 1.403 29 Y HN -0.192 nan 8.280 nan 0.000 0.297 30 L N 0.449 121.455 121.223 -0.363 0.000 1.933 30 L HA -0.237 4.103 4.340 0.000 0.000 0.220 30 L C 2.200 178.916 176.870 -0.257 0.000 1.078 30 L CA 1.868 56.474 54.840 -0.391 0.000 0.773 30 L CB -1.035 40.823 42.059 -0.336 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.434 31 L N 0.408 121.530 121.223 -0.168 0.000 2.013 31 L HA -0.142 4.198 4.340 0.000 0.000 0.212 31 L C -0.213 176.593 176.870 -0.105 0.000 1.073 31 L CA 2.287 57.061 54.840 -0.111 0.000 0.753 31 L CB -1.731 40.286 42.059 -0.071 0.000 0.890 31 L HN 0.098 nan 8.230 nan 0.000 0.432 32 P HA -0.117 nan 4.420 nan 0.000 0.216 32 P C 0.896 178.130 177.300 -0.111 0.000 1.153 32 P CA 1.427 64.478 63.100 -0.082 0.000 0.844 32 P CB -0.080 31.589 31.700 -0.051 0.000 0.787 33 R N -0.852 119.536 120.500 -0.187 0.000 2.363 33 R HA 0.274 4.614 4.340 0.000 0.000 0.236 33 R C 0.788 176.976 176.300 -0.186 0.000 0.966 33 R CA 0.587 56.563 56.100 -0.207 0.000 1.100 33 R CB -0.677 29.418 30.300 -0.342 0.000 1.125 33 R HN 0.146 nan 8.270 nan 0.000 0.514 34 G N 1.783 110.492 108.800 -0.152 0.000 2.323 34 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 34 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 34 G C 0.495 175.320 174.900 -0.125 0.000 1.040 34 G CA 0.102 45.133 45.100 -0.116 0.000 0.942 34 G HN 0.361 nan 8.290 nan 0.000 0.506 35 L N -1.488 119.635 121.223 -0.166 0.000 2.515 35 L HA 0.603 4.943 4.340 0.000 0.000 0.223 35 L C 1.505 178.314 176.870 -0.103 0.000 1.079 35 L CA 1.005 55.758 54.840 -0.146 0.000 0.857 35 L CB -0.023 41.909 42.059 -0.212 0.000 1.050 35 L HN 0.631 nan 8.230 nan 0.000 0.476 36 A N -0.680 122.076 122.820 -0.106 0.000 2.533 36 A HA 0.793 5.113 4.320 0.000 0.000 0.293 36 A C -1.429 176.118 177.584 -0.063 0.000 1.228 36 A CA -0.434 51.559 52.037 -0.072 0.000 0.689 36 A CB 1.789 20.747 19.000 -0.070 0.000 1.303 36 A HN -0.223 nan 8.150 nan 0.000 0.444 37 V N 0.313 120.201 119.914 -0.043 0.000 2.888 37 V HA 0.404 4.524 4.120 0.000 0.000 0.309 37 V C -0.788 175.291 176.094 -0.025 0.000 1.114 37 V CA -0.630 61.648 62.300 -0.035 0.000 0.940 37 V CB 1.726 33.532 31.823 -0.028 0.000 1.021 37 V HN 0.967 nan 8.190 nan 0.000 0.426 38 L N 4.020 125.230 121.223 -0.022 0.000 2.628 38 L HA 0.273 4.613 4.340 0.000 0.000 0.274 38 L C 1.105 177.970 176.870 -0.008 0.000 1.209 38 L CA 0.667 55.500 54.840 -0.013 0.000 0.930 38 L CB 0.490 42.543 42.059 -0.011 0.000 1.183 38 L HN 0.887 nan 8.230 nan 0.000 0.492 39 A N 4.040 126.857 122.820 -0.004 0.000 3.029 39 A HA 0.264 4.584 4.320 0.000 0.000 0.251 39 A C 0.896 178.480 177.584 -0.000 0.000 1.749 39 A CA 0.176 52.212 52.037 -0.001 0.000 1.386 39 A CB -1.626 17.375 19.000 0.003 0.000 1.043 39 A HN 0.868 nan 8.150 nan 0.000 0.638 40 T N -2.722 111.831 114.554 -0.002 0.000 2.802 40 T HA 0.109 4.459 4.350 0.000 0.000 0.305 40 T C 0.944 175.644 174.700 -0.000 0.000 1.053 40 T CA 0.274 62.374 62.100 -0.001 0.000 1.058 40 T CB 0.762 69.629 68.868 -0.002 0.000 0.988 40 T HN 0.576 nan 8.240 nan 0.000 0.539 41 E N 0.079 120.280 120.200 0.000 0.000 2.209 41 E HA -0.183 4.167 4.350 0.000 0.000 0.196 41 E C 2.096 178.695 176.600 -0.000 0.000 0.993 41 E CA 1.167 57.568 56.400 0.000 0.000 0.819 41 E CB -0.241 29.460 29.700 0.001 0.000 0.745 41 E HN 0.719 nan 8.360 nan 0.000 0.477 42 S N 0.142 115.842 115.700 -0.001 0.000 2.368 42 S HA -0.106 4.364 4.470 0.000 0.000 0.224 42 S C 1.629 176.227 174.600 -0.003 0.000 1.029 42 S CA 1.324 59.523 58.200 -0.002 0.000 0.988 42 S CB -0.153 63.046 63.200 -0.003 0.000 0.838 42 S HN 0.322 nan 8.310 nan 0.000 0.462 43 N N 1.533 120.231 118.700 -0.003 0.000 2.250 43 N HA 0.134 4.874 4.740 0.000 0.000 0.181 43 N C 1.728 177.236 175.510 -0.003 0.000 1.017 43 N CA 0.830 53.878 53.050 -0.004 0.000 0.866 43 N CB -0.631 37.852 38.487 -0.006 0.000 0.985 43 N HN 0.385 nan 8.380 nan 0.000 0.429 44 L N 0.760 121.982 121.223 -0.001 0.000 2.079 44 L HA -0.147 4.193 4.340 0.000 0.000 0.210 44 L C 2.153 179.023 176.870 0.000 0.000 1.081 44 L CA 1.093 55.933 54.840 0.000 0.000 0.752 44 L CB -0.328 41.731 42.059 0.001 0.000 0.896 44 L HN 0.069 nan 8.230 nan 0.000 0.433 45 K N 0.393 120.792 120.400 -0.000 0.000 2.025 45 K HA -0.045 4.275 4.320 0.000 0.000 0.207 45 K C 2.143 178.743 176.600 -0.000 0.000 1.049 45 K CA 1.465 57.752 56.287 -0.000 0.000 0.933 45 K CB -0.446 32.054 32.500 -0.000 0.000 0.714 45 K HN 0.265 nan 8.250 nan 0.000 0.438 46 A N 0.897 123.716 122.820 -0.001 0.000 2.172 46 A HA -0.085 4.235 4.320 0.000 0.000 0.216 46 A C 2.026 179.609 177.584 -0.002 0.000 1.154 46 A CA 0.788 52.824 52.037 -0.002 0.000 0.701 46 A CB -0.277 18.721 19.000 -0.003 0.000 0.789 46 A HN 0.179 nan 8.150 nan 0.000 0.465 47 L N -0.820 120.402 121.223 -0.001 0.000 2.249 47 L HA 0.076 4.416 4.340 0.000 0.000 0.207 47 L C 1.944 178.815 176.870 0.001 0.000 1.090 47 L CA 1.357 56.196 54.840 -0.001 0.000 0.802 47 L CB -0.314 41.745 42.059 -0.000 0.000 0.947 47 L HN 0.253 nan 8.230 nan 0.000 0.453 48 E N 0.200 120.400 120.200 0.001 0.000 2.209 48 E HA -0.182 4.168 4.350 0.000 0.000 0.196 48 E C 2.128 178.729 176.600 0.002 0.000 0.993 48 E CA 1.153 57.554 56.400 0.002 0.000 0.819 48 E CB -0.357 29.344 29.700 0.002 0.000 0.745 48 E HN 0.600 nan 8.360 nan 0.000 0.477 49 A N 1.528 124.349 122.820 0.001 0.000 1.872 49 A HA -0.129 4.191 4.320 0.000 0.000 0.214 49 A C 2.175 179.760 177.584 0.002 0.000 1.187 49 A CA 1.011 53.049 52.037 0.001 0.000 0.614 49 A CB -0.338 18.663 19.000 0.001 0.000 0.826 49 A HN 0.078 nan 8.150 nan 0.000 0.442 50 R N -0.565 119.935 120.500 0.001 0.000 2.120 50 R HA -0.080 4.260 4.340 0.000 0.000 0.234 50 R C 1.826 178.127 176.300 0.003 0.000 1.123 50 R CA 1.197 57.298 56.100 0.001 0.000 0.975 50 R CB -0.374 29.925 30.300 -0.000 0.000 0.866 50 R HN 0.443 nan 8.270 nan 0.000 0.446 51 I N 0.638 121.209 120.570 0.003 0.000 2.162 51 I HA -0.185 3.985 4.170 0.000 0.000 0.238 51 I C 2.302 178.422 176.117 0.006 0.000 1.076 51 I CA 1.379 62.682 61.300 0.005 0.000 1.353 51 I CB -0.923 37.079 38.000 0.004 0.000 1.063 51 I HN 0.092 nan 8.210 nan 0.000 0.408 52 R N 0.731 121.234 120.500 0.005 0.000 2.096 52 R HA -0.098 4.242 4.340 0.000 0.000 0.235 52 R C 2.365 178.669 176.300 0.007 0.000 1.127 52 R CA 1.497 57.600 56.100 0.006 0.000 0.968 52 R CB -0.423 29.880 30.300 0.004 0.000 0.861 52 R HN 0.386 nan 8.270 nan 0.000 0.440 53 A N 0.923 123.747 122.820 0.006 0.000 1.845 53 A HA -0.241 4.079 4.320 0.000 0.000 0.215 53 A C 2.090 179.680 177.584 0.009 0.000 1.195 53 A CA 1.400 53.441 52.037 0.007 0.000 0.616 53 A CB -0.614 18.389 19.000 0.005 0.000 0.832 53 A HN 0.355 nan 8.150 nan 0.000 0.443 54 Q N -0.667 119.138 119.800 0.009 0.000 2.291 54 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 54 Q C 2.093 178.103 176.000 0.017 0.000 0.970 54 Q CA 1.112 56.922 55.803 0.012 0.000 0.876 54 Q CB -0.283 28.460 28.738 0.008 0.000 0.935 54 Q HN 0.633 nan 8.270 nan 0.000 0.455 55 A N 2.358 125.187 122.820 0.015 0.000 1.828 55 A HA -0.225 4.095 4.320 0.000 0.000 0.215 55 A C 1.937 179.533 177.584 0.020 0.000 1.203 55 A CA 1.907 53.955 52.037 0.017 0.000 0.614 55 A CB -0.633 18.375 19.000 0.013 0.000 0.844 55 A HN 0.504 nan 8.150 nan 0.000 0.445 56 K N -0.402 120.007 120.400 0.015 0.000 2.504 56 K HA -0.041 4.279 4.320 0.000 0.000 0.195 56 K C 1.879 178.490 176.600 0.018 0.000 1.036 56 K CA 1.138 57.433 56.287 0.013 0.000 0.984 56 K CB -0.126 32.379 32.500 0.008 0.000 0.788 56 K HN 0.431 nan 8.250 nan 0.000 0.488 57 R N 1.095 121.608 120.500 0.022 0.000 2.075 57 R HA 0.068 4.408 4.340 0.000 0.000 0.226 57 R C 1.943 178.268 176.300 0.042 0.000 1.114 57 R CA 0.801 56.916 56.100 0.026 0.000 0.972 57 R CB -0.015 30.297 30.300 0.021 0.000 0.869 57 R HN 0.251 nan 8.270 nan 0.000 0.437 58 L N -0.387 120.868 121.223 0.054 0.000 2.416 58 L HA 0.216 4.556 4.340 0.000 0.000 0.216 58 L C 2.380 179.316 176.870 0.109 0.000 1.098 58 L CA 0.488 55.391 54.840 0.104 0.000 0.840 58 L CB -0.168 41.952 42.059 0.102 0.000 0.981 58 L HN 0.213 nan 8.230 nan 0.000 0.462 59 A N 0.042 122.893 122.820 0.052 0.000 2.067 59 A HA -0.198 4.122 4.320 0.000 0.000 0.219 59 A C 2.202 179.780 177.584 -0.010 0.000 1.158 59 A CA 1.511 53.556 52.037 0.014 0.000 0.661 59 A CB -0.235 18.770 19.000 0.009 0.000 0.801 59 A HN 0.443 nan 8.150 nan 0.000 0.452 60 E N -0.778 119.427 120.200 0.008 0.000 2.340 60 E HA 0.026 4.376 4.350 0.000 0.000 0.194 60 E C 2.030 178.635 176.600 0.008 0.000 0.996 60 E CA -0.045 56.355 56.400 0.001 0.000 0.869 60 E CB 0.071 29.776 29.700 0.009 0.000 0.835 60 E HN 0.555 nan 8.360 nan 0.000 0.493 61 R N 0.333 120.858 120.500 0.041 0.000 2.148 61 R HA -0.015 4.325 4.340 0.000 0.000 0.223 61 R C 2.239 178.568 176.300 0.049 0.000 1.088 61 R CA 0.873 57.022 56.100 0.081 0.000 0.985 61 R CB 0.043 30.428 30.300 0.142 0.000 0.880 61 R HN -0.042 nan 8.270 nan 0.000 0.451 62 K N 0.430 120.749 120.400 -0.134 0.000 2.262 62 K HA 0.065 4.385 4.320 0.000 0.000 0.200 62 K C 1.688 178.146 176.600 -0.237 0.000 1.049 62 K CA 0.723 56.690 56.287 -0.533 0.000 0.979 62 K CB 0.208 32.145 32.500 -0.938 0.000 0.773 62 K HN 0.089 nan 8.250 nan 0.000 0.474 63 A N 0.686 123.434 122.820 -0.120 0.000 2.168 63 A HA -0.083 4.237 4.320 0.000 0.000 0.215 63 A C 1.714 179.273 177.584 -0.041 0.000 1.152 63 A CA 1.181 53.176 52.037 -0.070 0.000 0.716 63 A CB -0.145 18.829 19.000 -0.043 0.000 0.794 63 A HN 0.350 nan 8.150 nan 0.000 0.465 64 E N -0.221 119.961 120.200 -0.029 0.000 2.201 64 E HA 0.255 4.605 4.350 0.000 0.000 0.193 64 E C 1.713 178.317 176.600 0.008 0.000 0.957 64 E CA 0.918 57.317 56.400 -0.002 0.000 0.858 64 E CB -0.273 29.437 29.700 0.017 0.000 0.816 64 E HN 0.346 nan 8.360 nan 0.000 0.475 65 A N 0.412 123.237 122.820 0.009 0.000 2.255 65 A HA -0.014 4.306 4.320 0.000 0.000 0.206 65 A C 1.721 179.306 177.584 0.002 0.000 1.193 65 A CA 1.035 53.093 52.037 0.035 0.000 0.794 65 A CB -0.447 18.598 19.000 0.076 0.000 0.794 65 A HN 0.183 nan 8.150 nan 0.000 0.481 66 E N -0.323 119.861 120.200 -0.026 0.000 2.170 66 E HA -0.022 4.328 4.350 0.000 0.000 0.191 66 E C 1.996 178.588 176.600 -0.013 0.000 0.981 66 E CA 0.710 57.092 56.400 -0.029 0.000 0.830 66 E CB 0.027 29.701 29.700 -0.043 0.000 0.775 66 E HN 0.375 nan 8.360 nan 0.000 0.470 67 R N -0.247 120.249 120.500 -0.008 0.000 2.075 67 R HA 0.128 4.468 4.340 0.000 0.000 0.226 67 R C 2.130 178.426 176.300 -0.007 0.000 1.114 67 R CA 0.794 56.890 56.100 -0.007 0.000 0.972 67 R CB -0.496 29.801 30.300 -0.006 0.000 0.869 67 R HN 0.222 nan 8.270 nan 0.000 0.437 68 L N 0.365 121.590 121.223 0.004 0.000 2.201 68 L HA -0.098 4.242 4.340 0.000 0.000 0.212 68 L C 2.094 178.969 176.870 0.008 0.000 1.105 68 L CA 1.057 55.899 54.840 0.003 0.000 0.775 68 L CB -0.403 41.675 42.059 0.033 0.000 0.913 68 L HN 0.095 nan 8.230 nan 0.000 0.440 69 K N 0.523 120.932 120.400 0.016 0.000 2.097 69 K HA -0.142 4.178 4.320 0.000 0.000 0.205 69 K C 1.985 178.585 176.600 0.001 0.000 1.050 69 K CA 1.178 57.474 56.287 0.015 0.000 0.938 69 K CB 0.060 32.567 32.500 0.012 0.000 0.718 69 K HN 0.151 nan 8.250 nan 0.000 0.442 70 E N 0.045 120.241 120.200 -0.007 0.000 2.152 70 E HA -0.100 4.250 4.350 0.000 0.000 0.192 70 E C 2.038 178.627 176.600 -0.019 0.000 0.983 70 E CA 1.060 57.453 56.400 -0.011 0.000 0.818 70 E CB 0.017 29.709 29.700 -0.012 0.000 0.758 70 E HN 0.469 nan 8.360 nan 0.000 0.467 71 I N -0.174 120.379 120.570 -0.028 0.000 3.172 71 I HA -0.092 4.078 4.170 0.000 0.000 0.278 71 I C 1.397 177.474 176.117 -0.066 0.000 1.174 71 I CA 0.179 61.450 61.300 -0.048 0.000 1.445 71 I CB 0.315 38.280 38.000 -0.057 0.000 1.175 71 I HN -0.028 nan 8.210 nan 0.000 0.447 72 L N 0.971 122.158 121.223 -0.061 0.000 2.465 72 L HA -0.056 4.284 4.340 0.000 0.000 0.224 72 L C 2.013 178.860 176.870 -0.039 0.000 1.145 72 L CA 1.308 56.105 54.840 -0.070 0.000 0.834 72 L CB -1.199 40.819 42.059 -0.068 0.000 0.944 72 L HN 0.311 nan 8.230 nan 0.000 0.451 73 E N 0.254 120.440 120.200 -0.022 0.000 2.057 73 E HA -0.015 4.335 4.350 0.000 0.000 0.190 73 E C 0.969 177.561 176.600 -0.014 0.000 0.969 73 E CA 0.444 56.839 56.400 -0.009 0.000 0.812 73 E CB 0.178 29.878 29.700 -0.000 0.000 0.777 73 E HN 0.209 nan 8.360 nan 0.000 0.455 74 N N 0.739 119.427 118.700 -0.020 0.000 2.878 74 N HA 0.150 4.890 4.740 0.000 0.000 0.282 74 N C -1.049 174.445 175.510 -0.027 0.000 1.284 74 N CA 0.170 53.209 53.050 -0.018 0.000 1.053 74 N CB 0.269 38.747 38.487 -0.015 0.000 1.382 74 N HN 0.023 nan 8.380 nan 0.000 0.529 75 L N -0.487 120.717 121.223 -0.033 0.000 2.735 75 L HA 0.212 4.552 4.340 0.000 0.000 0.258 75 L C -0.368 176.483 176.870 -0.031 0.000 0.920 75 L CA -0.473 54.342 54.840 -0.041 0.000 0.958 75 L CB 1.384 43.386 42.059 -0.094 0.000 1.499 75 L HN 0.116 nan 8.230 nan 0.000 0.441 76 T N 1.856 116.407 114.554 -0.005 0.000 2.918 76 T HA 0.582 4.932 4.350 0.000 0.000 0.283 76 T C -0.204 174.514 174.700 0.030 0.000 1.001 76 T CA -0.691 61.414 62.100 0.009 0.000 1.041 76 T CB 1.225 70.101 68.868 0.014 0.000 1.028 76 T HN 0.660 nan 8.240 nan 0.000 0.511 77 L N 3.519 124.764 121.223 0.037 0.000 2.335 77 L HA 0.328 4.668 4.340 0.000 0.000 0.268 77 L C 0.551 177.456 176.870 0.059 0.000 1.037 77 L CA -0.745 54.134 54.840 0.065 0.000 0.895 77 L CB 0.637 42.724 42.059 0.047 0.000 1.266 77 L HN 1.091 nan 8.230 nan 0.000 0.439 78 T N 1.593 116.183 114.554 0.059 0.000 2.853 78 T HA 0.307 4.657 4.350 0.000 0.000 0.298 78 T C 0.012 174.731 174.700 0.033 0.000 0.978 78 T CA -0.459 61.663 62.100 0.036 0.000 1.152 78 T CB 0.702 69.584 68.868 0.023 0.000 0.914 78 T HN 0.256 nan 8.240 nan 0.000 0.539 79 I N 5.313 125.902 120.570 0.031 0.000 2.437 79 I HA 0.306 4.476 4.170 0.000 0.000 0.279 79 I C -2.512 173.618 176.117 0.022 0.000 1.028 79 I CA -3.287 58.031 61.300 0.031 0.000 1.142 79 I CB 1.116 39.143 38.000 0.045 0.000 1.266 79 I HN 0.446 nan 8.210 nan 0.000 0.461 80 P HA 0.082 nan 4.420 nan 0.000 0.238 80 P C -0.004 177.297 177.300 0.001 0.000 1.729 80 P CA 0.303 63.402 63.100 -0.001 0.000 1.055 80 P CB -0.085 31.609 31.700 -0.011 0.000 1.980 81 V N 0.734 120.657 119.914 0.016 0.000 3.109 81 V HA 0.402 4.522 4.120 0.000 0.000 0.317 81 V C 1.018 177.118 176.094 0.011 0.000 1.074 81 V CA -0.977 61.338 62.300 0.026 0.000 1.033 81 V CB 1.514 33.372 31.823 0.058 0.000 1.111 81 V HN 0.164 nan 8.190 nan 0.000 0.458 82 R N 0.385 120.889 120.500 0.007 0.000 2.553 82 R HA 0.794 5.134 4.340 0.000 0.000 0.263 82 R C -0.636 175.783 176.300 0.198 0.000 1.066 82 R CA 0.045 56.106 56.100 -0.064 0.000 1.135 82 R CB 1.475 31.500 30.300 -0.459 0.000 1.148 82 R HN 1.024 nan 8.270 nan 0.000 0.558 83 A N 0.219 123.233 122.820 0.322 0.000 2.594 83 A HA 0.442 4.762 4.320 0.000 0.000 0.296 83 A C -0.004 177.839 177.584 0.432 0.000 1.056 83 A CA -0.301 51.989 52.037 0.422 0.000 0.693 83 A CB 1.150 20.259 19.000 0.180 0.000 1.278 83 A HN 0.807 nan 8.150 nan 0.000 0.408 84 G N -0.189 108.763 108.800 0.253 0.000 2.662 84 G HA2 0.271 4.231 3.960 0.000 0.000 0.215 84 G HA3 0.271 4.231 3.960 0.000 0.000 0.215 84 G C 0.509 175.474 174.900 0.108 0.000 1.310 84 G CA 1.536 46.733 45.100 0.162 0.000 0.849 84 G HN 0.651 nan 8.290 nan 0.000 0.568 85 E N -1.721 118.517 120.200 0.063 0.000 2.633 85 E HA 0.164 4.514 4.350 0.000 0.000 0.222 85 E C 1.181 177.805 176.600 0.041 0.000 0.899 85 E CA 0.469 56.897 56.400 0.048 0.000 1.292 85 E CB 1.378 31.098 29.700 0.033 0.000 1.257 85 E HN 0.370 nan 8.360 nan 0.000 0.626 86 T N -0.196 114.383 114.554 0.042 0.000 3.491 86 T HA 0.181 4.531 4.350 0.000 0.000 0.284 86 T C 0.319 175.052 174.700 0.055 0.000 0.905 86 T CA -0.028 62.098 62.100 0.043 0.000 1.017 86 T CB 1.369 70.257 68.868 0.033 0.000 1.202 86 T HN -0.169 nan 8.240 nan 0.000 0.518 87 K N 1.083 121.508 120.400 0.042 0.000 2.166 87 K HA 0.604 4.924 4.320 0.000 0.000 0.245 87 K C -0.683 175.949 176.600 0.054 0.000 0.967 87 K CA -0.871 55.441 56.287 0.041 0.000 0.863 87 K CB 1.480 33.986 32.500 0.010 0.000 1.107 87 K HN 0.007 nan 8.250 nan 0.000 0.436 88 I N 2.043 122.653 120.570 0.066 0.000 2.823 88 I HA -0.054 4.116 4.170 0.000 0.000 0.290 88 I C 1.233 177.410 176.117 0.100 0.000 1.091 88 I CA 0.316 61.680 61.300 0.107 0.000 1.365 88 I CB 0.212 38.272 38.000 0.099 0.000 1.427 88 I HN 0.666 nan 8.210 nan 0.000 0.583 89 Y N 3.427 123.737 120.300 0.018 0.000 2.114 89 Y HA -0.057 4.493 4.550 0.000 0.000 0.284 89 Y C 2.093 178.000 175.900 0.012 0.000 1.119 89 Y CA 2.012 60.120 58.100 0.013 0.000 1.108 89 Y CB -0.774 37.693 38.460 0.011 0.000 0.995 89 Y HN 0.702 nan 8.280 nan 0.000 0.491 90 G N -1.351 107.561 108.800 0.187 0.000 2.609 90 G HA2 0.131 4.091 3.960 0.000 0.000 0.167 90 G HA3 0.131 4.091 3.960 0.000 0.000 0.167 90 G C -0.563 174.374 174.900 0.061 0.000 1.668 90 G CA 0.853 46.014 45.100 0.101 0.000 0.886 90 G HN 0.269 nan 8.290 nan 0.000 0.378 91 S N -2.059 113.671 115.700 0.051 0.000 2.322 91 S HA 0.095 4.565 4.470 0.000 0.000 0.321 91 S C -1.118 173.500 174.600 0.030 0.000 0.712 91 S CA -0.238 57.982 58.200 0.034 0.000 0.793 91 S CB 0.028 63.239 63.200 0.019 0.000 1.162 91 S HN 1.269 nan 8.310 nan 0.000 0.475 92 V N 6.784 126.717 119.914 0.033 0.000 2.389 92 V HA 0.738 4.858 4.120 0.000 0.000 0.264 92 V C 0.742 176.848 176.094 0.021 0.000 1.049 92 V CA 1.108 63.426 62.300 0.031 0.000 0.932 92 V CB 0.409 32.257 31.823 0.042 0.000 1.011 92 V HN 0.987 nan 8.190 nan 0.000 0.475 93 T N 4.298 118.864 114.554 0.019 0.000 2.946 93 T HA 0.603 4.953 4.350 0.000 0.000 0.295 93 T C 1.475 176.189 174.700 0.024 0.000 1.143 93 T CA 0.051 62.160 62.100 0.016 0.000 0.944 93 T CB 0.853 69.730 68.868 0.014 0.000 1.800 93 T HN 0.984 nan 8.240 nan 0.000 0.590 94 A N 0.380 123.217 122.820 0.028 0.000 1.972 94 A HA -0.021 4.299 4.320 0.000 0.000 0.219 94 A C 2.360 179.966 177.584 0.038 0.000 1.169 94 A CA 1.388 53.449 52.037 0.041 0.000 0.635 94 A CB -0.913 18.117 19.000 0.050 0.000 0.810 94 A HN 0.815 nan 8.150 nan 0.000 0.446 95 K N -0.215 120.204 120.400 0.030 0.000 2.025 95 K HA -0.109 4.211 4.320 0.000 0.000 0.207 95 K C 1.326 177.940 176.600 0.024 0.000 1.049 95 K CA 1.313 57.616 56.287 0.026 0.000 0.933 95 K CB -0.276 32.238 32.500 0.023 0.000 0.714 95 K HN 0.364 nan 8.250 nan 0.000 0.438 96 D N 0.870 121.285 120.400 0.024 0.000 2.265 96 D HA -0.151 4.489 4.640 0.000 0.000 0.208 96 D C 1.742 178.058 176.300 0.026 0.000 0.977 96 D CA 0.942 54.957 54.000 0.025 0.000 0.871 96 D CB 0.037 40.854 40.800 0.029 0.000 0.925 96 D HN 0.154 nan 8.370 nan 0.000 0.485 97 I N 0.866 121.452 120.570 0.026 0.000 2.368 97 I HA -0.037 4.133 4.170 0.000 0.000 0.238 97 I C 2.575 178.697 176.117 0.008 0.000 1.076 97 I CA 0.499 61.813 61.300 0.023 0.000 1.397 97 I CB -1.478 36.538 38.000 0.027 0.000 1.141 97 I HN -0.126 nan 8.210 nan 0.000 0.430 98 A N 0.535 123.358 122.820 0.004 0.000 1.986 98 A HA -0.259 4.061 4.320 0.000 0.000 0.220 98 A C 2.324 179.908 177.584 -0.001 0.000 1.171 98 A CA 2.069 54.098 52.037 -0.013 0.000 0.640 98 A CB -0.729 18.276 19.000 0.007 0.000 0.811 98 A HN 0.559 nan 8.150 nan 0.000 0.451 99 E N -0.376 119.830 120.200 0.010 0.000 2.006 99 E HA -0.065 4.285 4.350 0.000 0.000 0.192 99 E C 2.171 178.779 176.600 0.013 0.000 0.993 99 E CA 0.926 57.333 56.400 0.012 0.000 0.808 99 E CB -0.256 29.453 29.700 0.014 0.000 0.764 99 E HN 0.503 nan 8.360 nan 0.000 0.449 100 A N 0.762 123.592 122.820 0.016 0.000 2.067 100 A HA -0.116 4.204 4.320 0.000 0.000 0.219 100 A C 2.022 179.627 177.584 0.036 0.000 1.158 100 A CA 0.809 52.857 52.037 0.018 0.000 0.661 100 A CB -0.404 18.607 19.000 0.019 0.000 0.801 100 A HN 0.365 nan 8.150 nan 0.000 0.452 101 L N -0.522 120.726 121.223 0.042 0.000 2.072 101 L HA -0.010 4.330 4.340 0.000 0.000 0.205 101 L C 2.502 179.420 176.870 0.081 0.000 1.079 101 L CA 2.428 57.311 54.840 0.072 0.000 0.752 101 L CB -0.787 41.272 42.059 0.001 0.000 0.906 101 L HN 0.299 nan 8.230 nan 0.000 0.436 102 S N -1.147 114.571 115.700 0.031 0.000 2.447 102 S HA -0.103 4.367 4.470 0.000 0.000 0.233 102 S C 2.074 176.692 174.600 0.031 0.000 1.006 102 S CA 0.932 59.148 58.200 0.026 0.000 0.957 102 S CB -0.140 63.066 63.200 0.009 0.000 0.773 102 S HN 0.505 nan 8.310 nan 0.000 0.507 103 R N 0.053 120.566 120.500 0.022 0.000 2.074 103 R HA 0.180 4.520 4.340 0.000 0.000 0.218 103 R C 2.556 178.831 176.300 -0.042 0.000 1.137 103 R CA 0.904 57.001 56.100 -0.005 0.000 0.998 103 R CB -0.380 29.913 30.300 -0.011 0.000 0.895 103 R HN 0.442 nan 8.270 nan 0.000 0.442 104 Q N -0.548 119.208 119.800 -0.073 0.000 2.364 104 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 104 Q C 0.595 176.257 176.000 -0.562 0.000 0.977 104 Q CA 1.490 57.121 55.803 -0.288 0.000 0.885 104 Q CB 0.136 28.688 28.738 -0.311 0.000 0.941 104 Q HN 0.540 nan 8.270 nan 0.000 0.464 105 H N -3.437 115.623 119.070 -0.016 0.000 1.985 105 H HA 0.291 4.847 4.556 0.000 0.000 0.159 105 H C 0.966 176.285 175.328 -0.015 0.000 1.010 105 H CA 0.380 56.418 56.048 -0.016 0.000 1.075 105 H CB 0.845 30.595 29.762 -0.020 0.000 0.963 105 H HN 0.157 nan 8.280 nan 0.000 0.330 106 G N 0.328 109.205 108.800 0.129 0.000 2.834 106 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 106 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 106 G C -0.575 174.346 174.900 0.036 0.000 0.974 106 G CA -0.163 44.971 45.100 0.058 0.000 0.826 106 G HN 0.255 nan 8.290 nan 0.000 0.584 107 I N 2.875 123.463 120.570 0.031 0.000 2.496 107 I HA 0.576 4.746 4.170 0.000 0.000 0.285 107 I C 0.294 176.396 176.117 -0.026 0.000 1.080 107 I CA -0.025 61.265 61.300 -0.017 0.000 1.404 107 I CB 0.952 38.913 38.000 -0.066 0.000 1.403 107 I HN 0.017 nan 8.210 nan 0.000 0.539 108 T N 9.389 123.929 114.554 -0.023 0.000 2.729 108 T HA 0.564 4.914 4.350 0.000 0.000 0.296 108 T C -0.060 174.622 174.700 -0.031 0.000 0.928 108 T CA -0.251 61.841 62.100 -0.014 0.000 1.045 108 T CB 0.014 68.887 68.868 0.008 0.000 0.902 108 T HN 0.528 nan 8.240 nan 0.000 0.500 109 I N -0.345 120.202 120.570 -0.039 0.000 2.913 109 I HA 0.632 4.802 4.170 0.000 0.000 0.302 109 I C -1.552 174.595 176.117 0.051 0.000 1.246 109 I CA -1.184 60.083 61.300 -0.055 0.000 1.010 109 I CB 2.443 40.226 38.000 -0.363 0.000 1.259 109 I HN 0.287 nan 8.210 nan 0.000 0.434 110 D N 6.269 126.790 120.400 0.201 0.000 2.168 110 D HA 0.418 5.058 4.640 0.000 0.000 0.246 110 D C -1.851 174.574 176.300 0.208 0.000 1.050 110 D CA -1.472 52.632 54.000 0.172 0.000 0.857 110 D CB 2.234 43.122 40.800 0.147 0.000 1.169 110 D HN 0.385 nan 8.370 nan 0.000 0.453 111 P HA -0.081 nan 4.420 nan 0.000 0.234 111 P C 0.815 178.165 177.300 0.083 0.000 1.167 111 P CA 0.688 63.846 63.100 0.098 0.000 0.763 111 P CB 0.644 32.378 31.700 0.057 0.000 0.835 112 K N 0.209 120.653 120.400 0.074 0.000 2.099 112 K HA 0.068 4.388 4.320 0.000 0.000 0.203 112 K C 2.055 178.650 176.600 -0.008 0.000 1.047 112 K CA 0.868 57.173 56.287 0.029 0.000 0.963 112 K CB -0.381 32.129 32.500 0.016 0.000 0.759 112 K HN 0.145 nan 8.250 nan 0.000 0.451 113 R N 1.080 121.564 120.500 -0.026 0.000 2.189 113 R HA 0.057 4.397 4.340 0.000 0.000 0.218 113 R C 1.229 177.304 176.300 -0.375 0.000 1.074 113 R CA 0.034 55.965 56.100 -0.282 0.000 0.991 113 R CB -0.941 29.049 30.300 -0.516 0.000 0.883 113 R HN 0.151 nan 8.270 nan 0.000 0.457 114 L N 2.685 123.944 121.223 0.059 0.000 2.530 114 L HA 0.095 4.435 4.340 0.000 0.000 0.273 114 L C -0.003 176.910 176.870 0.073 0.000 1.141 114 L CA -0.198 54.799 54.840 0.261 0.000 0.905 114 L CB 0.419 42.680 42.059 0.337 0.000 1.202 114 L HN 0.083 nan 8.230 nan 0.000 0.473 115 A N 6.812 129.652 122.820 0.034 0.000 2.770 115 A HA 0.403 4.723 4.320 0.000 0.000 0.292 115 A C -0.546 177.052 177.584 0.023 0.000 1.604 115 A CA 0.056 52.097 52.037 0.006 0.000 1.271 115 A CB -0.542 18.454 19.000 -0.006 0.000 1.075 115 A HN 0.618 nan 8.150 nan 0.000 0.573 116 L N 1.417 122.650 121.223 0.017 0.000 2.735 116 L HA 0.330 4.670 4.340 0.000 0.000 0.258 116 L C 0.275 177.147 176.870 0.002 0.000 0.920 116 L CA 0.033 54.878 54.840 0.008 0.000 0.958 116 L CB 1.375 43.443 42.059 0.016 0.000 1.499 116 L HN 0.727 nan 8.230 nan 0.000 0.441 117 E N 2.222 122.417 120.200 -0.009 0.000 2.332 117 E HA 0.148 4.498 4.350 0.000 0.000 0.202 117 E C 0.148 176.739 176.600 -0.015 0.000 0.877 117 E CA -0.402 55.992 56.400 -0.009 0.000 0.979 117 E CB 0.257 29.950 29.700 -0.012 0.000 0.969 117 E HN 0.423 nan 8.360 nan 0.000 0.495 118 K N 2.550 122.935 120.400 -0.025 0.000 2.451 118 K HA 0.118 4.438 4.320 0.000 0.000 0.280 118 K C -2.220 174.360 176.600 -0.033 0.000 1.020 118 K CA -1.730 54.537 56.287 -0.035 0.000 1.008 118 K CB 0.423 32.890 32.500 -0.055 0.000 0.917 118 K HN -0.092 nan 8.250 nan 0.000 0.478 119 P HA 0.094 nan 4.420 nan 0.000 0.273 119 P C -0.685 176.599 177.300 -0.027 0.000 1.319 119 P CA -0.059 63.031 63.100 -0.018 0.000 0.885 119 P CB 0.115 31.808 31.700 -0.011 0.000 1.015 120 I N 3.337 123.890 120.570 -0.028 0.000 2.792 120 I HA -0.082 4.088 4.170 0.000 0.000 0.284 120 I C 1.235 177.348 176.117 -0.006 0.000 1.166 120 I CA 0.734 62.011 61.300 -0.039 0.000 1.375 120 I CB -0.174 37.814 38.000 -0.020 0.000 1.421 120 I HN 0.286 nan 8.210 nan 0.000 0.544 121 K N 6.936 127.328 120.400 -0.013 0.000 3.205 121 K HA 0.344 4.664 4.320 0.000 0.000 0.202 121 K C -0.581 176.034 176.600 0.026 0.000 1.160 121 K CA -0.256 56.036 56.287 0.008 0.000 0.995 121 K CB 0.473 32.970 32.500 -0.005 0.000 1.041 121 K HN 0.682 nan 8.250 nan 0.000 0.507 122 E N 1.485 121.722 120.200 0.062 0.000 2.381 122 E HA 0.123 4.473 4.350 0.000 0.000 0.286 122 E C -1.710 174.995 176.600 0.175 0.000 0.960 122 E CA -0.712 55.753 56.400 0.108 0.000 0.793 122 E CB 1.208 30.980 29.700 0.120 0.000 1.225 122 E HN 0.273 nan 8.360 nan 0.000 0.420 123 L N 3.430 124.735 121.223 0.137 0.000 2.439 123 L HA 0.696 5.036 4.340 0.000 0.000 0.269 123 L C 0.254 177.180 176.870 0.093 0.000 1.179 123 L CA 1.185 56.094 54.840 0.115 0.000 0.828 123 L CB 0.522 42.628 42.059 0.078 0.000 1.106 123 L HN 0.821 nan 8.230 nan 0.000 0.467 124 G N 3.445 112.261 108.800 0.026 0.000 2.347 124 G HA2 0.039 3.999 3.960 0.000 0.000 0.477 124 G HA3 0.039 3.999 3.960 0.000 0.000 0.477 124 G C -1.562 173.160 174.900 -0.296 0.000 1.349 124 G CA -0.354 44.651 45.100 -0.158 0.000 1.000 124 G HN 0.807 nan 8.290 nan 0.000 0.605 125 E N -0.278 119.664 120.200 -0.431 0.000 2.283 125 E HA 0.758 5.108 4.350 0.000 0.000 0.271 125 E C -1.178 175.002 176.600 -0.701 0.000 1.031 125 E CA -0.433 55.757 56.400 -0.351 0.000 0.868 125 E CB 1.773 31.369 29.700 -0.174 0.000 1.094 125 E HN 0.628 nan 8.360 nan 0.000 0.401 126 Y N -0.477 119.832 120.300 0.015 0.000 2.728 126 Y HA 0.436 4.986 4.550 0.000 0.000 0.330 126 Y C -0.669 175.240 175.900 0.015 0.000 1.234 126 Y CA -1.197 56.912 58.100 0.015 0.000 1.070 126 Y CB 2.020 40.490 38.460 0.016 0.000 1.300 126 Y HN 0.233 nan 8.280 nan 0.000 0.467 127 V N 3.016 123.052 119.914 0.203 0.000 2.325 127 V HA 0.349 4.469 4.120 0.000 0.000 0.280 127 V C -0.281 175.872 176.094 0.098 0.000 1.016 127 V CA -0.629 61.739 62.300 0.113 0.000 0.818 127 V CB 0.663 32.533 31.823 0.078 0.000 1.019 127 V HN 0.499 nan 8.190 nan 0.000 0.434 128 L N 3.291 124.567 121.223 0.089 0.000 2.479 128 L HA 0.613 4.953 4.340 0.000 0.000 0.249 128 L C 0.434 177.349 176.870 0.075 0.000 1.178 128 L CA -0.065 54.820 54.840 0.076 0.000 0.811 128 L CB 1.396 43.502 42.059 0.078 0.000 1.187 128 L HN 0.548 nan 8.230 nan 0.000 0.480 129 T N -0.370 114.233 114.554 0.081 0.000 2.879 129 T HA 0.345 4.695 4.350 0.000 0.000 0.290 129 T C -1.318 173.464 174.700 0.136 0.000 0.993 129 T CA -0.402 61.751 62.100 0.089 0.000 0.975 129 T CB 1.173 70.071 68.868 0.051 0.000 0.981 129 T HN 0.250 nan 8.240 nan 0.000 0.439 130 Y N 2.333 122.640 120.300 0.013 0.000 2.387 130 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 130 Y C -0.064 175.845 175.900 0.016 0.000 1.067 130 Y CA -1.039 57.069 58.100 0.012 0.000 1.114 130 Y CB 1.187 39.654 38.460 0.011 0.000 1.208 130 Y HN 0.434 nan 8.280 nan 0.000 0.458 131 K N 7.834 127.887 120.400 -0.578 0.000 2.562 131 K HA 0.247 4.567 4.320 0.000 0.000 0.206 131 K C -2.402 173.903 176.600 -0.492 0.000 1.033 131 K CA -1.584 54.473 56.287 -0.384 0.000 1.029 131 K CB 1.232 33.588 32.500 -0.239 0.000 1.393 131 K HN 0.472 nan 8.250 nan 0.000 0.539 132 P HA -0.094 nan 4.420 nan 0.000 0.212 132 P C -0.076 177.225 177.300 0.002 0.000 1.179 132 P CA 0.911 63.965 63.100 -0.078 0.000 0.898 132 P CB 0.177 31.968 31.700 0.151 0.000 0.775 133 H N -0.911 118.135 119.070 -0.040 0.000 2.473 133 H HA 0.232 4.789 4.556 0.000 0.000 0.327 133 H C -1.684 173.619 175.328 -0.042 0.000 1.105 133 H CA -1.973 54.058 56.048 -0.030 0.000 1.280 133 H CB 1.010 30.768 29.762 -0.007 0.000 1.450 133 H HN -0.114 nan 8.280 nan 0.000 0.492 134 P HA -0.104 nan 4.420 nan 0.000 0.225 134 P C 0.023 177.301 177.300 -0.038 0.000 1.148 134 P CA 1.171 64.188 63.100 -0.139 0.000 0.779 134 P CB 0.255 31.840 31.700 -0.192 0.000 0.780 135 E N -1.702 118.536 120.200 0.062 0.000 2.660 135 E HA 0.195 4.545 4.350 0.000 0.000 0.216 135 E C -0.454 176.225 176.600 0.132 0.000 0.986 135 E CA -0.061 56.404 56.400 0.109 0.000 1.037 135 E CB 0.343 30.116 29.700 0.122 0.000 1.041 135 E HN -0.140 nan 8.360 nan 0.000 0.480 136 V N 2.329 122.335 119.914 0.154 0.000 2.464 136 V HA 0.308 4.428 4.120 0.000 0.000 0.255 136 V C -2.522 173.621 176.094 0.080 0.000 0.946 136 V CA -1.503 60.853 62.300 0.093 0.000 0.988 136 V CB 0.488 32.341 31.823 0.049 0.000 1.210 136 V HN 0.137 nan 8.190 nan 0.000 0.523 137 P HA 0.383 nan 4.420 nan 0.000 0.272 137 P C -0.467 176.872 177.300 0.065 0.000 1.230 137 P CA 0.092 63.221 63.100 0.047 0.000 0.788 137 P CB 0.951 32.668 31.700 0.028 0.000 0.949 138 I N 0.968 121.595 120.570 0.094 0.000 2.498 138 I HA 0.245 4.415 4.170 0.000 0.000 0.290 138 I C -0.177 175.996 176.117 0.094 0.000 1.032 138 I CA -0.972 60.385 61.300 0.096 0.000 1.073 138 I CB 2.060 40.135 38.000 0.124 0.000 1.251 138 I HN 0.112 nan 8.210 nan 0.000 0.426 139 Q N 4.577 124.414 119.800 0.061 0.000 2.344 139 Q HA 0.343 4.683 4.340 0.000 0.000 0.253 139 Q C -0.932 175.095 176.000 0.045 0.000 1.050 139 Q CA -0.291 55.545 55.803 0.055 0.000 0.912 139 Q CB 0.890 29.653 28.738 0.041 0.000 1.258 139 Q HN 0.386 nan 8.270 nan 0.000 0.443 140 L N 3.682 124.938 121.223 0.054 0.000 2.260 140 L HA 0.273 4.613 4.340 0.000 0.000 0.289 140 L C -0.540 176.352 176.870 0.036 0.000 1.057 140 L CA 0.045 54.902 54.840 0.029 0.000 0.811 140 L CB 0.557 42.627 42.059 0.020 0.000 1.184 140 L HN 0.410 nan 8.230 nan 0.000 0.429 141 K N 4.033 124.447 120.400 0.023 0.000 2.412 141 K HA 0.265 4.585 4.320 0.000 0.000 0.284 141 K C -0.332 176.293 176.600 0.041 0.000 1.046 141 K CA -0.343 55.963 56.287 0.031 0.000 0.999 141 K CB 0.672 33.180 32.500 0.014 0.000 0.941 141 K HN 0.457 nan 8.250 nan 0.000 0.474 142 V N 1.544 121.498 119.914 0.068 0.000 3.336 142 V HA 0.195 4.315 4.120 0.000 0.000 0.304 142 V C 0.706 176.830 176.094 0.050 0.000 1.073 142 V CA -0.344 62.009 62.300 0.088 0.000 1.074 142 V CB 1.541 33.473 31.823 0.183 0.000 1.161 142 V HN 0.872 nan 8.190 nan 0.000 0.460 143 S N 0.061 115.794 115.700 0.055 0.000 2.539 143 S HA 0.086 4.556 4.470 0.000 0.000 0.176 143 S C -0.736 173.886 174.600 0.038 0.000 0.829 143 S CA -0.468 57.745 58.200 0.022 0.000 0.990 143 S CB -0.011 63.199 63.200 0.016 0.000 1.717 143 S HN 0.456 nan 8.310 nan 0.000 0.519 144 V N 3.334 123.290 119.914 0.071 0.000 2.220 144 V HA 0.116 4.236 4.120 0.000 0.000 0.236 144 V C 1.176 177.303 176.094 0.056 0.000 1.314 144 V CA 0.165 62.514 62.300 0.081 0.000 1.349 144 V CB -0.707 31.196 31.823 0.134 0.000 1.428 144 V HN 0.563 nan 8.190 nan 0.000 0.495 145 V N 0.000 119.934 119.914 0.034 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.312 62.300 0.021 0.000 1.235 145 V CB 0.000 31.828 31.823 0.008 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556