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 1dd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA AAPVAGAAAG DATA SEQUENCE AAQEEKTEFD VVLKSFGQNK IQVIKVVREI TGLGLKEAKD LVEKAGSPDA DATA SEQUENCE VIKSGVSKEE AEEIKKKLEE AGAEVELK 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 T N 1.267 115.825 114.554 0.006 0.000 2.849 2 T HA 0.435 4.786 4.350 0.001 0.000 0.284 2 T C 1.401 176.105 174.700 0.006 0.000 1.004 2 T CA -0.401 61.702 62.100 0.005 0.000 1.021 2 T CB 0.793 69.663 68.868 0.004 0.000 1.013 2 T HN 0.493 nan 8.240 nan 0.000 0.527 3 I N 0.688 121.261 120.570 0.006 0.000 2.202 3 I HA -0.151 4.019 4.170 0.001 0.000 0.242 3 I C 2.062 178.183 176.117 0.006 0.000 1.091 3 I CA 1.185 62.489 61.300 0.007 0.000 1.368 3 I CB -0.188 37.815 38.000 0.005 0.000 1.058 3 I HN 0.575 nan 8.210 nan 0.000 0.410 4 D N 0.521 120.924 120.400 0.004 0.000 2.182 4 D HA -0.217 4.424 4.640 0.001 0.000 0.201 4 D C 2.031 178.333 176.300 0.004 0.000 0.986 4 D CA 1.149 55.151 54.000 0.004 0.000 0.847 4 D CB -0.043 40.759 40.800 0.003 0.000 0.942 4 D HN 0.398 nan 8.370 nan 0.000 0.467 5 E N -0.187 120.015 120.200 0.005 0.000 2.051 5 E HA -0.046 4.304 4.350 0.001 0.000 0.189 5 E C 2.285 178.888 176.600 0.006 0.000 0.979 5 E CA 0.280 56.683 56.400 0.005 0.000 0.803 5 E CB 0.085 29.788 29.700 0.005 0.000 0.761 5 E HN 0.200 nan 8.360 nan 0.000 0.451 6 I N 1.074 121.648 120.570 0.008 0.000 2.226 6 I HA -0.280 3.891 4.170 0.001 0.000 0.245 6 I C 2.282 178.404 176.117 0.009 0.000 1.100 6 I CA 0.943 62.249 61.300 0.010 0.000 1.374 6 I CB -0.201 37.807 38.000 0.013 0.000 1.057 6 I HN 0.231 nan 8.210 nan 0.000 0.413 7 I N 0.527 121.101 120.570 0.008 0.000 2.286 7 I HA -0.271 3.899 4.170 0.001 0.000 0.248 7 I C 2.573 178.693 176.117 0.005 0.000 1.115 7 I CA 1.282 62.586 61.300 0.006 0.000 1.392 7 I CB -0.379 37.624 38.000 0.005 0.000 1.065 7 I HN 0.241 nan 8.210 nan 0.000 0.418 8 E N 1.628 121.830 120.200 0.004 0.000 2.150 8 E HA -0.172 4.178 4.350 0.001 0.000 0.193 8 E C 2.059 178.660 176.600 0.002 0.000 0.985 8 E CA 1.580 57.982 56.400 0.002 0.000 0.814 8 E CB -0.106 29.596 29.700 0.002 0.000 0.752 8 E HN 0.409 nan 8.360 nan 0.000 0.466 9 A N 0.435 123.257 122.820 0.003 0.000 1.898 9 A HA -0.088 4.232 4.320 0.001 0.000 0.216 9 A C 2.337 179.923 177.584 0.002 0.000 1.181 9 A CA 1.379 53.417 52.037 0.003 0.000 0.620 9 A CB -0.634 18.369 19.000 0.004 0.000 0.819 9 A HN 0.343 nan 8.150 nan 0.000 0.442 10 I N -0.103 120.470 120.570 0.004 0.000 2.286 10 I HA -0.247 3.923 4.170 0.001 0.000 0.248 10 I C 2.174 178.292 176.117 0.001 0.000 1.115 10 I CA 1.453 62.755 61.300 0.003 0.000 1.392 10 I CB -0.394 37.609 38.000 0.006 0.000 1.065 10 I HN 0.423 nan 8.210 nan 0.000 0.418 11 E N 0.676 120.876 120.200 0.001 0.000 2.409 11 E HA -0.148 4.202 4.350 0.001 0.000 0.198 11 E C 1.647 178.246 176.600 -0.003 0.000 1.024 11 E CA 0.563 56.962 56.400 -0.001 0.000 0.861 11 E CB 0.026 29.725 29.700 -0.001 0.000 0.788 11 E HN 0.442 nan 8.360 nan 0.000 0.521 12 K N 0.343 120.741 120.400 -0.002 0.000 2.393 12 K HA 0.139 4.459 4.320 0.001 0.000 0.193 12 K C 0.559 177.157 176.600 -0.003 0.000 1.026 12 K CA 0.011 56.296 56.287 -0.003 0.000 1.064 12 K CB 0.404 32.903 32.500 -0.002 0.000 0.833 12 K HN 0.095 nan 8.250 nan 0.000 0.521 13 L N 1.712 122.933 121.223 -0.003 0.000 2.453 13 L HA 0.071 4.411 4.340 0.001 0.000 0.261 13 L C 1.022 177.889 176.870 -0.006 0.000 1.179 13 L CA -0.298 54.540 54.840 -0.004 0.000 0.813 13 L CB 0.607 42.664 42.059 -0.003 0.000 1.110 13 L HN 0.123 nan 8.230 nan 0.000 0.466 14 T N -1.946 112.604 114.554 -0.006 0.000 2.874 14 T HA 0.215 4.565 4.350 0.001 0.000 0.281 14 T C 1.250 175.945 174.700 -0.007 0.000 0.994 14 T CA -0.931 61.164 62.100 -0.007 0.000 1.015 14 T CB 1.481 70.346 68.868 -0.006 0.000 1.028 14 T HN 0.256 nan 8.240 nan 0.000 0.523 15 V N 1.459 121.368 119.914 -0.008 0.000 2.324 15 V HA -0.197 3.923 4.120 0.001 0.000 0.250 15 V C 2.987 179.077 176.094 -0.006 0.000 1.060 15 V CA 2.426 64.722 62.300 -0.007 0.000 1.042 15 V CB -1.188 30.630 31.823 -0.009 0.000 0.650 15 V HN 1.029 nan 8.190 nan 0.000 0.450 16 S N -0.852 114.845 115.700 -0.005 0.000 2.382 16 S HA -0.196 4.274 4.470 0.001 0.000 0.228 16 S C 1.918 176.514 174.600 -0.006 0.000 1.027 16 S CA 1.483 59.681 58.200 -0.004 0.000 0.991 16 S CB -0.235 62.964 63.200 -0.002 0.000 0.823 16 S HN 0.705 nan 8.310 nan 0.000 0.469 17 E N 0.879 121.076 120.200 -0.006 0.000 2.047 17 E HA -0.084 4.267 4.350 0.001 0.000 0.191 17 E C 2.070 178.665 176.600 -0.008 0.000 0.987 17 E CA 0.870 57.266 56.400 -0.007 0.000 0.799 17 E CB -0.269 29.427 29.700 -0.006 0.000 0.752 17 E HN 0.385 nan 8.360 nan 0.000 0.449 18 L N 0.729 121.948 121.223 -0.006 0.000 2.042 18 L HA -0.218 4.122 4.340 0.001 0.000 0.210 18 L C 2.599 179.465 176.870 -0.007 0.000 1.076 18 L CA 1.118 55.955 54.840 -0.005 0.000 0.749 18 L CB -0.456 41.601 42.059 -0.003 0.000 0.893 18 L HN 0.151 nan 8.230 nan 0.000 0.432 19 A N -0.080 122.735 122.820 -0.007 0.000 1.883 19 A HA -0.246 4.074 4.320 0.001 0.000 0.217 19 A C 2.145 179.722 177.584 -0.012 0.000 1.186 19 A CA 1.925 53.958 52.037 -0.008 0.000 0.624 19 A CB -0.486 18.510 19.000 -0.006 0.000 0.822 19 A HN 0.499 nan 8.150 nan 0.000 0.444 20 E N -0.620 119.572 120.200 -0.014 0.000 2.152 20 E HA -0.087 4.264 4.350 0.001 0.000 0.192 20 E C 1.987 178.570 176.600 -0.028 0.000 0.983 20 E CA 0.840 57.229 56.400 -0.020 0.000 0.818 20 E CB -0.221 29.468 29.700 -0.018 0.000 0.758 20 E HN 0.651 nan 8.360 nan 0.000 0.467 21 L N 0.725 121.934 121.223 -0.023 0.000 2.005 21 L HA -0.175 4.165 4.340 0.001 0.000 0.207 21 L C 2.325 179.176 176.870 -0.033 0.000 1.072 21 L CA 1.000 55.823 54.840 -0.028 0.000 0.744 21 L CB -0.117 41.933 42.059 -0.015 0.000 0.895 21 L HN -0.022 nan 8.230 nan 0.000 0.433 22 V N 0.320 120.223 119.914 -0.019 0.000 2.287 22 V HA -0.329 3.791 4.120 0.001 0.000 0.248 22 V C 2.711 178.787 176.094 -0.029 0.000 1.053 22 V CA 2.097 64.389 62.300 -0.014 0.000 1.027 22 V CB -0.767 31.055 31.823 -0.003 0.000 0.646 22 V HN 0.473 nan 8.190 nan 0.000 0.447 23 K N 0.328 120.710 120.400 -0.030 0.000 2.103 23 K HA -0.226 4.094 4.320 0.001 0.000 0.207 23 K C 2.205 178.767 176.600 -0.063 0.000 1.048 23 K CA 1.731 57.997 56.287 -0.036 0.000 0.930 23 K CB -0.202 32.281 32.500 -0.028 0.000 0.716 23 K HN 0.447 nan 8.250 nan 0.000 0.444 24 K N 0.402 120.754 120.400 -0.080 0.000 2.057 24 K HA -0.074 4.246 4.320 0.001 0.000 0.207 24 K C 2.283 178.756 176.600 -0.211 0.000 1.049 24 K CA 1.137 57.350 56.287 -0.123 0.000 0.931 24 K CB -0.113 32.319 32.500 -0.113 0.000 0.714 24 K HN 0.124 nan 8.250 nan 0.000 0.440 25 L N 1.005 122.103 121.223 -0.209 0.000 2.083 25 L HA -0.196 4.145 4.340 0.001 0.000 0.209 25 L C 2.284 179.019 176.870 -0.224 0.000 1.083 25 L CA 1.306 55.944 54.840 -0.337 0.000 0.752 25 L CB -0.337 41.652 42.059 -0.116 0.000 0.899 25 L HN 0.264 nan 8.230 nan 0.000 0.433 26 E N -0.019 120.128 120.200 -0.088 0.000 2.072 26 E HA -0.212 4.138 4.350 0.001 0.000 0.191 26 E C 1.690 178.265 176.600 -0.041 0.000 0.985 26 E CA 1.279 57.665 56.400 -0.024 0.000 0.801 26 E CB -0.022 29.673 29.700 -0.009 0.000 0.750 26 E HN 0.500 nan 8.360 nan 0.000 0.452 27 D N 0.477 120.831 120.400 -0.077 0.000 2.178 27 D HA -0.128 4.513 4.640 0.001 0.000 0.202 27 D C 1.858 178.105 176.300 -0.089 0.000 0.974 27 D CA 0.977 54.938 54.000 -0.066 0.000 0.841 27 D CB 0.014 40.773 40.800 -0.068 0.000 0.953 27 D HN -0.049 nan 8.370 nan 0.000 0.478 28 K N 0.106 120.382 120.400 -0.208 0.000 2.005 28 K HA -0.021 4.299 4.320 0.001 0.000 0.206 28 K C 1.554 178.115 176.600 -0.064 0.000 1.044 28 K CA 0.937 57.053 56.287 -0.285 0.000 0.942 28 K CB -0.302 31.786 32.500 -0.686 0.000 0.727 28 K HN -0.008 nan 8.250 nan 0.000 0.439 29 F N -0.237 119.713 119.950 -0.000 0.000 2.698 29 F HA 0.408 4.935 4.527 0.000 0.000 0.295 29 F C 0.994 176.794 175.800 -0.000 0.000 1.124 29 F CA 0.211 58.211 58.000 -0.000 0.000 1.426 29 F CB -0.248 38.752 39.000 -0.000 0.000 1.120 29 F HN 0.206 nan 8.300 nan 0.000 0.583 30 G N 0.111 109.008 108.800 0.162 0.000 2.650 30 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 30 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 30 G C 0.484 175.435 174.900 0.085 0.000 1.205 30 G CA -0.506 44.651 45.100 0.095 0.000 0.781 30 G HN 0.471 nan 8.290 nan 0.000 0.648 31 V N -1.542 118.403 119.914 0.052 0.000 2.720 31 V HA -0.052 4.068 4.120 0.001 0.000 0.256 31 V C 2.388 178.508 176.094 0.044 0.000 1.082 31 V CA 2.912 65.237 62.300 0.042 0.000 1.101 31 V CB -1.150 30.689 31.823 0.026 0.000 0.693 31 V HN 0.988 nan 8.190 nan 0.000 0.479 32 T N 0.922 115.502 114.554 0.043 0.000 2.851 32 T HA 0.193 4.543 4.350 0.001 0.000 0.262 32 T C 2.085 176.806 174.700 0.036 0.000 1.043 32 T CA 1.615 63.735 62.100 0.033 0.000 1.140 32 T CB -0.313 68.568 68.868 0.022 0.000 0.872 32 T HN 0.704 nan 8.240 nan 0.000 0.446 33 A N 0.915 123.767 122.820 0.052 0.000 2.021 33 A HA 0.509 4.830 4.320 0.001 0.000 0.216 33 A C 2.360 180.001 177.584 0.095 0.000 1.163 33 A CA 1.145 53.206 52.037 0.040 0.000 0.676 33 A CB -0.532 18.468 19.000 0.001 0.000 0.818 33 A HN 0.453 nan 8.150 nan 0.000 0.453 34 A N -0.423 122.486 122.820 0.147 0.000 2.178 34 A HA 0.444 4.765 4.320 0.001 0.000 0.211 34 A C 2.255 179.893 177.584 0.089 0.000 1.157 34 A CA 1.194 53.330 52.037 0.166 0.000 0.780 34 A CB -0.645 18.442 19.000 0.145 0.000 0.828 34 A HN 0.859 nan 8.150 nan 0.000 0.476 35 A N 1.333 124.189 122.820 0.061 0.000 1.903 35 A HA -0.150 4.170 4.320 0.001 0.000 0.219 35 A C 0.244 177.848 177.584 0.034 0.000 1.191 35 A CA 2.194 54.254 52.037 0.039 0.000 0.638 35 A CB -1.793 17.224 19.000 0.028 0.000 0.823 35 A HN 0.440 nan 8.150 nan 0.000 0.451 36 P HA -0.144 nan 4.420 nan 0.000 0.216 36 P C 1.602 178.921 177.300 0.031 0.000 1.157 36 P CA 1.637 64.752 63.100 0.026 0.000 0.880 36 P CB -0.122 31.591 31.700 0.022 0.000 0.791 37 V N -0.457 119.484 119.914 0.045 0.000 2.453 37 V HA -0.194 3.926 4.120 0.001 0.000 0.247 37 V C 2.396 178.508 176.094 0.031 0.000 1.048 37 V CA 1.975 64.300 62.300 0.043 0.000 1.049 37 V CB -1.636 30.225 31.823 0.063 0.000 0.672 37 V HN 0.094 nan 8.190 nan 0.000 0.457 38 A N 0.788 123.627 122.820 0.031 0.000 1.858 38 A HA -0.173 4.147 4.320 0.001 0.000 0.216 38 A C 2.401 179.994 177.584 0.016 0.000 1.190 38 A CA 2.430 54.480 52.037 0.021 0.000 0.617 38 A CB -0.797 18.216 19.000 0.021 0.000 0.827 38 A HN 0.585 nan 8.150 nan 0.000 0.443 39 V N -2.547 117.376 119.914 0.016 0.000 2.453 39 V HA 0.029 4.149 4.120 0.001 0.000 0.247 39 V C 2.520 178.620 176.094 0.010 0.000 1.048 39 V CA 1.757 64.064 62.300 0.012 0.000 1.049 39 V CB -1.420 30.409 31.823 0.011 0.000 0.672 39 V HN 0.507 nan 8.190 nan 0.000 0.457 40 A N 0.325 123.153 122.820 0.012 0.000 2.066 40 A HA 0.353 4.673 4.320 0.001 0.000 0.218 40 A C 2.310 179.900 177.584 0.009 0.000 1.157 40 A CA 1.684 53.728 52.037 0.011 0.000 0.670 40 A CB -0.626 18.381 19.000 0.013 0.000 0.804 40 A HN 0.901 nan 8.150 nan 0.000 0.453 41 A N -0.625 122.202 122.820 0.010 0.000 2.044 41 A HA 0.467 4.787 4.320 0.001 0.000 0.213 41 A C 2.326 179.913 177.584 0.004 0.000 1.169 41 A CA 1.179 53.221 52.037 0.008 0.000 0.724 41 A CB -0.675 18.331 19.000 0.009 0.000 0.840 41 A HN 0.856 nan 8.150 nan 0.000 0.463 42 A N 1.138 123.960 122.820 0.005 0.000 1.917 42 A HA -0.106 4.215 4.320 0.001 0.000 0.219 42 A C 0.165 177.749 177.584 0.001 0.000 1.182 42 A CA 2.135 54.173 52.037 0.003 0.000 0.633 42 A CB -1.684 17.318 19.000 0.003 0.000 0.819 42 A HN 0.451 nan 8.150 nan 0.000 0.448 43 P HA -0.065 nan 4.420 nan 0.000 0.218 43 P C 1.542 178.841 177.300 -0.002 0.000 1.149 43 P CA 1.126 64.226 63.100 -0.000 0.000 0.817 43 P CB -0.121 31.579 31.700 0.000 0.000 0.785 44 V N 0.273 120.187 119.914 -0.001 0.000 2.343 44 V HA -0.236 3.884 4.120 0.001 0.000 0.247 44 V C 2.465 178.557 176.094 -0.004 0.000 1.051 44 V CA 2.266 64.565 62.300 -0.002 0.000 1.036 44 V CB -1.753 30.070 31.823 0.000 0.000 0.654 44 V HN 0.105 nan 8.190 nan 0.000 0.451 45 A N 0.566 123.384 122.820 -0.003 0.000 1.929 45 A HA 0.005 4.325 4.320 0.001 0.000 0.216 45 A C 2.425 180.005 177.584 -0.007 0.000 1.176 45 A CA 1.657 53.691 52.037 -0.005 0.000 0.628 45 A CB -1.175 17.823 19.000 -0.004 0.000 0.816 45 A HN 0.508 nan 8.150 nan 0.000 0.444 46 G N -0.227 108.570 108.800 -0.006 0.000 2.440 46 G HA2 -0.044 3.916 3.960 0.001 0.000 0.218 46 G HA3 -0.044 3.916 3.960 0.001 0.000 0.218 46 G C 1.722 176.616 174.900 -0.010 0.000 1.154 46 G CA 1.484 46.580 45.100 -0.007 0.000 0.767 46 G HN 0.794 nan 8.290 nan 0.000 0.552 47 A N 0.930 123.745 122.820 -0.009 0.000 1.972 47 A HA 0.325 4.645 4.320 0.001 0.000 0.219 47 A C 2.750 180.324 177.584 -0.015 0.000 1.169 47 A CA 2.128 54.158 52.037 -0.011 0.000 0.635 47 A CB -0.576 18.419 19.000 -0.009 0.000 0.810 47 A HN 0.759 nan 8.150 nan 0.000 0.446 48 A N -0.384 122.427 122.820 -0.015 0.000 1.968 48 A HA 0.312 4.633 4.320 0.001 0.000 0.217 48 A C 2.418 179.987 177.584 -0.024 0.000 1.169 48 A CA 1.582 53.608 52.037 -0.018 0.000 0.638 48 A CB -0.762 18.230 19.000 -0.014 0.000 0.812 48 A HN 0.922 nan 8.150 nan 0.000 0.446 49 A N -0.350 122.457 122.820 -0.022 0.000 1.930 49 A HA 0.167 4.487 4.320 0.001 0.000 0.217 49 A C 2.337 179.900 177.584 -0.034 0.000 1.175 49 A CA 1.763 53.784 52.037 -0.026 0.000 0.627 49 A CB -1.201 17.788 19.000 -0.018 0.000 0.815 49 A HN 0.652 nan 8.150 nan 0.000 0.443 50 G N -0.638 108.144 108.800 -0.029 0.000 2.403 50 G HA2 0.084 4.044 3.960 0.001 0.000 0.216 50 G HA3 0.084 4.044 3.960 0.001 0.000 0.216 50 G C 1.696 176.570 174.900 -0.042 0.000 1.154 50 G CA 1.240 46.320 45.100 -0.033 0.000 0.784 50 G HN 0.733 nan 8.290 nan 0.000 0.538 51 A N 1.312 124.109 122.820 -0.038 0.000 1.902 51 A HA 0.271 4.591 4.320 0.001 0.000 0.217 51 A C 2.815 180.361 177.584 -0.063 0.000 1.181 51 A CA 2.184 54.196 52.037 -0.043 0.000 0.623 51 A CB -0.808 18.173 19.000 -0.032 0.000 0.818 51 A HN 0.742 nan 8.150 nan 0.000 0.443 52 A N -0.751 122.028 122.820 -0.069 0.000 1.908 52 A HA -0.220 4.101 4.320 0.001 0.000 0.218 52 A C 2.157 179.647 177.584 -0.157 0.000 1.181 52 A CA 2.212 54.190 52.037 -0.099 0.000 0.627 52 A CB -0.531 18.419 19.000 -0.083 0.000 0.818 52 A HN 0.580 nan 8.150 nan 0.000 0.445 53 Q N 0.255 119.974 119.800 -0.134 0.000 2.084 53 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 53 Q C 1.792 177.696 176.000 -0.160 0.000 0.978 53 Q CA 2.290 57.994 55.803 -0.164 0.000 0.844 53 Q CB -0.397 28.283 28.738 -0.098 0.000 0.898 53 Q HN 0.747 nan 8.270 nan 0.000 0.426 54 E N -0.081 120.056 120.200 -0.105 0.000 2.150 54 E HA -0.160 4.191 4.350 0.001 0.000 0.193 54 E C 1.335 177.883 176.600 -0.086 0.000 0.985 54 E CA 1.138 57.490 56.400 -0.080 0.000 0.814 54 E CB 0.037 29.706 29.700 -0.052 0.000 0.752 54 E HN 0.546 nan 8.360 nan 0.000 0.466 55 E N 0.365 120.503 120.200 -0.103 0.000 2.479 55 E HA 0.006 4.356 4.350 0.001 0.000 0.193 55 E C -0.240 176.284 176.600 -0.127 0.000 1.049 55 E CA -0.101 56.247 56.400 -0.087 0.000 0.870 55 E CB 0.285 29.945 29.700 -0.067 0.000 0.944 55 E HN -0.079 nan 8.360 nan 0.000 0.492 56 K N -0.197 120.059 120.400 -0.240 0.000 3.069 56 K HA -0.178 4.143 4.320 0.001 0.000 0.267 56 K C 0.871 177.192 176.600 -0.465 0.000 1.082 56 K CA 1.232 57.246 56.287 -0.454 0.000 0.782 56 K CB -2.480 29.937 32.500 -0.139 0.000 1.230 56 K HN 0.408 nan 8.250 nan 0.000 0.488 57 T N -3.251 111.102 114.554 -0.334 0.000 3.060 57 T HA 0.196 4.546 4.350 0.001 0.000 0.249 57 T C 0.267 174.860 174.700 -0.178 0.000 1.079 57 T CA 0.052 62.062 62.100 -0.150 0.000 1.013 57 T CB 0.328 69.151 68.868 -0.074 0.000 0.975 57 T HN 0.275 nan 8.240 nan 0.000 0.518 58 E N -0.151 119.779 120.200 -0.450 0.000 2.366 58 E HA 0.577 4.928 4.350 0.001 0.000 0.278 58 E C -1.758 174.472 176.600 -0.616 0.000 0.923 58 E CA -0.856 55.372 56.400 -0.288 0.000 0.761 58 E CB 1.978 31.604 29.700 -0.123 0.000 1.231 58 E HN 0.217 nan 8.360 nan 0.000 0.443 59 F N 0.954 120.905 119.950 0.002 0.000 2.579 59 F HA 0.389 4.916 4.527 0.000 0.000 0.324 59 F C 0.010 175.812 175.800 0.004 0.000 1.058 59 F CA -0.851 57.151 58.000 0.003 0.000 0.944 59 F CB 1.391 40.393 39.000 0.003 0.000 1.245 59 F HN 0.324 nan 8.300 nan 0.000 0.477 60 D N -0.659 119.842 120.400 0.170 0.000 2.423 60 D HA 0.597 5.237 4.640 0.001 0.000 0.235 60 D C -1.410 174.951 176.300 0.102 0.000 1.011 60 D CA -0.686 53.375 54.000 0.100 0.000 0.963 60 D CB 1.758 42.589 40.800 0.052 0.000 1.349 60 D HN 0.229 nan 8.370 nan 0.000 0.508 61 V N 0.623 120.578 119.914 0.070 0.000 2.384 61 V HA 0.452 4.572 4.120 0.001 0.000 0.287 61 V C -0.236 175.886 176.094 0.046 0.000 1.020 61 V CA -0.791 61.542 62.300 0.056 0.000 0.850 61 V CB 1.466 33.316 31.823 0.045 0.000 0.987 61 V HN 0.518 nan 8.190 nan 0.000 0.436 62 V N 5.887 125.828 119.914 0.045 0.000 2.459 62 V HA 0.431 4.551 4.120 0.001 0.000 0.295 62 V C -0.279 175.840 176.094 0.041 0.000 1.029 62 V CA -0.734 61.590 62.300 0.040 0.000 0.874 62 V CB 1.855 33.700 31.823 0.037 0.000 0.985 62 V HN 0.679 nan 8.190 nan 0.000 0.438 63 L N 5.242 126.493 121.223 0.047 0.000 2.278 63 L HA 0.374 4.715 4.340 0.001 0.000 0.287 63 L C 1.041 177.940 176.870 0.049 0.000 1.072 63 L CA 0.638 55.513 54.840 0.058 0.000 0.819 63 L CB 0.682 42.792 42.059 0.086 0.000 1.176 63 L HN 0.597 nan 8.230 nan 0.000 0.435 64 K N 1.867 122.286 120.400 0.032 0.000 2.323 64 K HA 0.232 4.552 4.320 0.001 0.000 0.197 64 K C 0.137 176.725 176.600 -0.019 0.000 1.043 64 K CA 0.346 56.637 56.287 0.008 0.000 0.997 64 K CB 0.321 32.822 32.500 0.000 0.000 0.807 64 K HN 0.609 nan 8.250 nan 0.000 0.497 65 S N -1.182 114.512 115.700 -0.010 0.000 2.622 65 S HA 0.218 4.688 4.470 0.001 0.000 0.275 65 S C -1.159 173.442 174.600 0.001 0.000 1.112 65 S CA -0.875 57.267 58.200 -0.097 0.000 0.837 65 S CB 0.230 63.343 63.200 -0.143 0.000 1.082 65 S HN 0.156 nan 8.310 nan 0.000 0.456 66 F N 1.312 121.264 119.950 0.003 0.000 2.784 66 F HA 0.726 5.253 4.527 0.000 0.000 0.323 66 F C 1.247 177.048 175.800 0.002 0.000 1.085 66 F CA 0.375 58.377 58.000 0.003 0.000 1.196 66 F CB -0.457 38.545 39.000 0.003 0.000 1.053 66 F HN 1.177 nan 8.300 nan 0.000 0.578 67 G N 2.318 110.983 108.800 -0.225 0.000 2.566 67 G HA2 -0.343 3.617 3.960 0.001 0.000 0.280 67 G HA3 -0.343 3.617 3.960 0.001 0.000 0.280 67 G C 0.886 175.828 174.900 0.069 0.000 1.225 67 G CA 0.661 45.701 45.100 -0.099 0.000 0.966 67 G HN 0.642 nan 8.290 nan 0.000 0.560 68 Q N 0.443 120.294 119.800 0.084 0.000 2.451 68 Q HA 0.076 4.417 4.340 0.001 0.000 0.206 68 Q C 1.171 177.258 176.000 0.145 0.000 0.947 68 Q CA 1.343 57.210 55.803 0.108 0.000 0.937 68 Q CB 0.052 28.823 28.738 0.055 0.000 1.025 68 Q HN 0.521 nan 8.270 nan 0.000 0.511 69 N N 1.432 120.238 118.700 0.176 0.000 2.558 69 N HA 0.089 4.830 4.740 0.001 0.000 0.281 69 N C 0.725 176.311 175.510 0.126 0.000 1.219 69 N CA -0.096 53.033 53.050 0.131 0.000 0.942 69 N CB 0.552 39.092 38.487 0.090 0.000 1.241 69 N HN 0.216 nan 8.380 nan 0.000 0.511 70 K N 0.543 121.026 120.400 0.138 0.000 2.059 70 K HA -0.177 4.143 4.320 0.001 0.000 0.212 70 K C 1.344 177.811 176.600 -0.222 0.000 1.050 70 K CA 1.310 57.420 56.287 -0.296 0.000 0.927 70 K CB 0.063 32.294 32.500 -0.449 0.000 0.714 70 K HN 0.154 nan 8.250 nan 0.000 0.447 71 I N 1.181 121.690 120.570 -0.102 0.000 2.142 71 I HA -0.256 3.915 4.170 0.001 0.000 0.240 71 I C 2.585 178.670 176.117 -0.053 0.000 1.078 71 I CA 1.512 62.766 61.300 -0.077 0.000 1.343 71 I CB -1.467 36.509 38.000 -0.039 0.000 1.046 71 I HN 0.365 nan 8.210 nan 0.000 0.405 72 Q N 1.039 120.825 119.800 -0.023 0.000 2.084 72 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 72 Q C 2.231 178.224 176.000 -0.012 0.000 0.978 72 Q CA 1.639 57.436 55.803 -0.010 0.000 0.844 72 Q CB -0.418 28.325 28.738 0.009 0.000 0.898 72 Q HN 0.319 nan 8.270 nan 0.000 0.426 73 V N 0.320 120.228 119.914 -0.010 0.000 2.343 73 V HA -0.243 3.878 4.120 0.001 0.000 0.247 73 V C 2.187 178.257 176.094 -0.040 0.000 1.051 73 V CA 1.791 64.089 62.300 -0.003 0.000 1.036 73 V CB -0.476 31.371 31.823 0.040 0.000 0.654 73 V HN 0.413 nan 8.190 nan 0.000 0.451 74 I N -0.271 120.246 120.570 -0.088 0.000 2.493 74 I HA -0.232 3.938 4.170 0.001 0.000 0.254 74 I C 2.548 178.635 176.117 -0.050 0.000 1.160 74 I CA 1.437 62.684 61.300 -0.088 0.000 1.445 74 I CB -0.406 37.522 38.000 -0.120 0.000 1.086 74 I HN 0.298 nan 8.210 nan 0.000 0.433 75 K N 1.129 121.506 120.400 -0.039 0.000 2.057 75 K HA -0.155 4.165 4.320 0.001 0.000 0.207 75 K C 2.075 178.666 176.600 -0.016 0.000 1.049 75 K CA 1.479 57.752 56.287 -0.025 0.000 0.931 75 K CB 0.060 32.549 32.500 -0.018 0.000 0.714 75 K HN 0.134 nan 8.250 nan 0.000 0.440 76 V N 0.961 120.868 119.914 -0.011 0.000 2.358 76 V HA -0.198 3.922 4.120 0.001 0.000 0.246 76 V C 2.394 178.486 176.094 -0.003 0.000 1.047 76 V CA 1.332 63.630 62.300 -0.003 0.000 1.035 76 V CB -0.107 31.719 31.823 0.004 0.000 0.658 76 V HN 0.135 nan 8.190 nan 0.000 0.452 77 V N 0.105 120.015 119.914 -0.007 0.000 2.343 77 V HA -0.234 3.887 4.120 0.001 0.000 0.247 77 V C 2.692 178.781 176.094 -0.008 0.000 1.051 77 V CA 1.836 64.132 62.300 -0.006 0.000 1.036 77 V CB -0.835 30.980 31.823 -0.012 0.000 0.654 77 V HN 0.462 nan 8.190 nan 0.000 0.451 78 R N 0.135 120.627 120.500 -0.015 0.000 2.096 78 R HA -0.161 4.180 4.340 0.001 0.000 0.235 78 R C 2.200 178.495 176.300 -0.008 0.000 1.127 78 R CA 1.522 57.614 56.100 -0.013 0.000 0.968 78 R CB -0.465 29.825 30.300 -0.018 0.000 0.861 78 R HN 0.659 nan 8.270 nan 0.000 0.440 79 E N 0.548 120.744 120.200 -0.007 0.000 2.031 79 E HA -0.138 4.212 4.350 0.001 0.000 0.193 79 E C 2.146 178.745 176.600 -0.001 0.000 0.994 79 E CA 1.207 57.605 56.400 -0.004 0.000 0.800 79 E CB -0.176 29.522 29.700 -0.003 0.000 0.752 79 E HN 0.303 nan 8.360 nan 0.000 0.447 80 I N 0.924 121.495 120.570 0.001 0.000 2.252 80 I HA -0.200 3.971 4.170 0.001 0.000 0.245 80 I C 2.736 178.855 176.117 0.004 0.000 1.102 80 I CA 1.581 62.884 61.300 0.004 0.000 1.385 80 I CB -0.392 37.612 38.000 0.007 0.000 1.064 80 I HN 0.222 nan 8.210 nan 0.000 0.414 81 T N -2.773 111.782 114.554 0.002 0.000 3.015 81 T HA 0.291 4.641 4.350 0.001 0.000 0.250 81 T C 1.645 176.344 174.700 -0.000 0.000 1.057 81 T CA 0.553 62.654 62.100 0.002 0.000 1.066 81 T CB 0.652 69.522 68.868 0.002 0.000 0.959 81 T HN 0.491 nan 8.240 nan 0.000 0.488 82 G N 1.502 110.300 108.800 -0.003 0.000 2.162 82 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 82 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 82 G C 0.029 174.926 174.900 -0.005 0.000 0.976 82 G CA 0.267 45.365 45.100 -0.004 0.000 0.655 82 G HN 0.643 nan 8.290 nan 0.000 0.533 83 L N 0.781 122.000 121.223 -0.006 0.000 2.467 83 L HA 0.460 4.801 4.340 0.001 0.000 0.270 83 L C 1.673 178.537 176.870 -0.011 0.000 1.205 83 L CA 0.339 55.174 54.840 -0.008 0.000 0.828 83 L CB 0.383 42.437 42.059 -0.009 0.000 1.101 83 L HN 0.266 nan 8.230 nan 0.000 0.479 84 G N 0.989 109.782 108.800 -0.011 0.000 2.621 84 G HA2 0.235 4.196 3.960 0.001 0.000 0.271 84 G HA3 0.235 4.196 3.960 0.001 0.000 0.271 84 G C 0.600 175.489 174.900 -0.019 0.000 1.236 84 G CA -0.607 44.485 45.100 -0.013 0.000 0.958 84 G HN 0.609 nan 8.290 nan 0.000 0.512 85 L N 0.106 121.317 121.223 -0.021 0.000 1.951 85 L HA -0.139 4.201 4.340 0.001 0.000 0.222 85 L C 2.907 179.759 176.870 -0.030 0.000 1.078 85 L CA 2.449 57.273 54.840 -0.028 0.000 0.778 85 L CB -0.719 41.325 42.059 -0.025 0.000 0.893 85 L HN 0.707 nan 8.230 nan 0.000 0.436 86 K N -0.350 120.036 120.400 -0.024 0.000 2.015 86 K HA -0.259 4.062 4.320 0.001 0.000 0.220 86 K C 1.888 178.474 176.600 -0.023 0.000 1.055 86 K CA 2.178 58.452 56.287 -0.022 0.000 0.951 86 K CB -0.718 31.773 32.500 -0.015 0.000 0.725 86 K HN 0.582 nan 8.250 nan 0.000 0.449 87 E N 1.083 121.272 120.200 -0.018 0.000 2.058 87 E HA -0.221 4.130 4.350 0.001 0.000 0.194 87 E C 2.181 178.769 176.600 -0.021 0.000 0.997 87 E CA 1.507 57.898 56.400 -0.015 0.000 0.801 87 E CB -0.523 29.171 29.700 -0.011 0.000 0.746 87 E HN 0.373 nan 8.360 nan 0.000 0.450 88 A N 2.152 124.956 122.820 -0.027 0.000 1.877 88 A HA -0.229 4.092 4.320 0.001 0.000 0.216 88 A C 2.262 179.813 177.584 -0.055 0.000 1.186 88 A CA 2.139 54.154 52.037 -0.035 0.000 0.620 88 A CB -0.625 18.352 19.000 -0.038 0.000 0.822 88 A HN 0.265 nan 8.150 nan 0.000 0.443 89 K N -0.470 119.892 120.400 -0.065 0.000 2.074 89 K HA -0.271 4.049 4.320 0.001 0.000 0.209 89 K C 1.774 178.333 176.600 -0.069 0.000 1.048 89 K CA 2.009 58.240 56.287 -0.092 0.000 0.926 89 K CB -0.296 32.157 32.500 -0.078 0.000 0.713 89 K HN 0.494 nan 8.250 nan 0.000 0.444 90 D N 0.018 120.396 120.400 -0.037 0.000 2.104 90 D HA -0.200 4.441 4.640 0.001 0.000 0.194 90 D C 1.864 178.161 176.300 -0.005 0.000 0.994 90 D CA 1.127 55.118 54.000 -0.016 0.000 0.830 90 D CB -0.019 40.776 40.800 -0.009 0.000 0.959 90 D HN 0.171 nan 8.370 nan 0.000 0.452 91 L N -0.198 121.020 121.223 -0.008 0.000 2.027 91 L HA -0.062 4.279 4.340 0.001 0.000 0.206 91 L C 2.343 179.225 176.870 0.021 0.000 1.074 91 L CA 1.258 56.103 54.840 0.008 0.000 0.745 91 L CB -0.694 41.367 42.059 0.004 0.000 0.898 91 L HN 0.021 nan 8.230 nan 0.000 0.433 92 V N 0.103 120.009 119.914 -0.014 0.000 2.332 92 V HA -0.323 3.797 4.120 0.001 0.000 0.248 92 V C 2.411 178.549 176.094 0.073 0.000 1.055 92 V CA 2.150 64.439 62.300 -0.019 0.000 1.038 92 V CB -0.642 31.064 31.823 -0.195 0.000 0.651 92 V HN 0.540 nan 8.190 nan 0.000 0.450 93 E N -0.457 119.755 120.200 0.020 0.000 2.409 93 E HA -0.174 4.177 4.350 0.001 0.000 0.198 93 E C 1.751 178.456 176.600 0.175 0.000 1.024 93 E CA 0.514 57.005 56.400 0.151 0.000 0.861 93 E CB -0.087 29.647 29.700 0.056 0.000 0.788 93 E HN 0.589 nan 8.360 nan 0.000 0.521 94 K N 0.733 121.204 120.400 0.119 0.000 2.444 94 K HA 0.170 4.490 4.320 0.001 0.000 0.193 94 K C 0.541 177.199 176.600 0.097 0.000 1.024 94 K CA -0.222 56.118 56.287 0.088 0.000 1.077 94 K CB 0.439 32.971 32.500 0.055 0.000 0.833 94 K HN -0.013 nan 8.250 nan 0.000 0.517 95 A N 0.783 123.697 122.820 0.157 0.000 2.613 95 A HA 0.202 4.522 4.320 0.001 0.000 0.230 95 A C 1.432 179.045 177.584 0.048 0.000 1.051 95 A CA 1.222 53.334 52.037 0.125 0.000 0.754 95 A CB -0.479 18.633 19.000 0.186 0.000 0.979 95 A HN 0.592 nan 8.150 nan 0.000 0.510 96 G N 0.264 109.079 108.800 0.024 0.000 2.304 96 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 96 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 96 G C 0.786 175.694 174.900 0.014 0.000 1.014 96 G CA 1.077 46.179 45.100 0.004 0.000 0.619 96 G HN 2.017 nan 8.290 nan 0.000 0.525 97 S N 1.117 116.832 115.700 0.025 0.000 2.586 97 S HA 0.584 5.055 4.470 0.001 0.000 0.274 97 S C -0.403 174.210 174.600 0.022 0.000 1.281 97 S CA -0.519 57.695 58.200 0.023 0.000 1.035 97 S CB 1.531 64.748 63.200 0.028 0.000 0.962 97 S HN 0.012 nan 8.310 nan 0.000 0.512 98 P HA -0.079 nan 4.420 nan 0.000 0.218 98 P C 0.353 177.664 177.300 0.018 0.000 1.148 98 P CA 1.015 64.125 63.100 0.016 0.000 0.822 98 P CB -0.011 31.696 31.700 0.012 0.000 0.784 99 D N -1.225 119.187 120.400 0.019 0.000 2.491 99 D HA 0.116 4.756 4.640 0.001 0.000 0.228 99 D C 0.320 176.634 176.300 0.024 0.000 1.183 99 D CA -0.379 53.633 54.000 0.019 0.000 0.827 99 D CB -0.286 40.523 40.800 0.015 0.000 0.989 99 D HN 0.002 nan 8.370 nan 0.000 0.494 100 A N 0.652 123.490 122.820 0.030 0.000 3.105 100 A HA 0.341 4.661 4.320 0.001 0.000 0.272 100 A C 0.344 177.950 177.584 0.036 0.000 1.466 100 A CA -0.506 51.554 52.037 0.039 0.000 1.101 100 A CB -0.360 18.671 19.000 0.051 0.000 1.065 100 A HN 0.163 nan 8.150 nan 0.000 0.643 101 V N 2.146 122.077 119.914 0.029 0.000 2.387 101 V HA 0.016 4.136 4.120 0.001 0.000 0.260 101 V C 1.318 177.428 176.094 0.026 0.000 1.054 101 V CA -0.249 62.068 62.300 0.028 0.000 0.967 101 V CB 0.073 31.910 31.823 0.023 0.000 1.036 101 V HN 0.569 nan 8.190 nan 0.000 0.481 102 I N 3.184 123.772 120.570 0.029 0.000 2.233 102 I HA 0.062 4.233 4.170 0.001 0.000 0.243 102 I C 1.022 177.153 176.117 0.023 0.000 1.093 102 I CA 1.311 62.626 61.300 0.025 0.000 1.380 102 I CB -0.465 37.551 38.000 0.027 0.000 1.067 102 I HN 0.613 nan 8.210 nan 0.000 0.413 103 K N 0.339 120.756 120.400 0.028 0.000 2.546 103 K HA 0.416 4.737 4.320 0.001 0.000 0.264 103 K C -0.946 175.676 176.600 0.036 0.000 0.937 103 K CA -0.376 55.928 56.287 0.028 0.000 0.833 103 K CB 2.120 34.637 32.500 0.028 0.000 1.378 103 K HN 0.126 nan 8.250 nan 0.000 0.432 104 S N 0.834 116.552 115.700 0.031 0.000 2.651 104 S HA 0.738 5.208 4.470 0.001 0.000 0.279 104 S C 0.482 175.098 174.600 0.027 0.000 1.148 104 S CA -0.058 58.161 58.200 0.033 0.000 0.837 104 S CB 1.566 64.776 63.200 0.017 0.000 1.138 104 S HN 1.346 nan 8.310 nan 0.000 0.478 105 G N -0.449 108.364 108.800 0.022 0.000 2.143 105 G HA2 -0.190 3.770 3.960 0.001 0.000 0.249 105 G HA3 -0.190 3.770 3.960 0.001 0.000 0.249 105 G C 0.183 175.108 174.900 0.041 0.000 0.981 105 G CA 0.312 45.421 45.100 0.014 0.000 0.665 105 G HN 1.938 nan 8.290 nan 0.000 0.528 106 V N -1.121 118.837 119.914 0.073 0.000 3.262 106 V HA 0.922 5.042 4.120 0.001 0.000 0.313 106 V C 0.925 177.114 176.094 0.158 0.000 1.070 106 V CA 0.006 62.361 62.300 0.091 0.000 1.049 106 V CB 1.409 33.280 31.823 0.079 0.000 1.157 106 V HN 1.298 nan 8.190 nan 0.000 0.454 107 S N 0.012 115.789 115.700 0.128 0.000 2.652 107 S HA 0.383 4.853 4.470 0.001 0.000 0.270 107 S C 0.805 175.463 174.600 0.097 0.000 1.243 107 S CA 0.015 58.307 58.200 0.154 0.000 0.999 107 S CB 1.310 64.558 63.200 0.079 0.000 0.973 107 S HN 0.898 nan 8.310 nan 0.000 0.544 108 K N 0.995 121.379 120.400 -0.026 0.000 2.032 108 K HA -0.200 4.120 4.320 0.001 0.000 0.209 108 K C 2.097 178.598 176.600 -0.164 0.000 1.048 108 K CA 2.185 58.270 56.287 -0.337 0.000 0.927 108 K CB -0.554 31.639 32.500 -0.511 0.000 0.712 108 K HN 0.843 nan 8.250 nan 0.000 0.441 109 E N 0.299 120.447 120.200 -0.086 0.000 2.031 109 E HA -0.268 4.082 4.350 0.001 0.000 0.193 109 E C 1.993 178.574 176.600 -0.032 0.000 0.994 109 E CA 1.493 57.860 56.400 -0.054 0.000 0.800 109 E CB -0.179 29.503 29.700 -0.030 0.000 0.752 109 E HN 0.484 nan 8.360 nan 0.000 0.447 110 E N -0.198 119.997 120.200 -0.008 0.000 2.077 110 E HA -0.210 4.141 4.350 0.001 0.000 0.193 110 E C 1.981 178.585 176.600 0.006 0.000 0.989 110 E CA 0.932 57.336 56.400 0.006 0.000 0.800 110 E CB -0.136 29.578 29.700 0.024 0.000 0.746 110 E HN 0.391 nan 8.360 nan 0.000 0.452 111 A N 1.404 124.228 122.820 0.007 0.000 1.877 111 A HA -0.213 4.107 4.320 0.001 0.000 0.216 111 A C 1.982 179.556 177.584 -0.016 0.000 1.186 111 A CA 1.439 53.483 52.037 0.012 0.000 0.620 111 A CB -0.426 18.588 19.000 0.024 0.000 0.822 111 A HN 0.190 nan 8.150 nan 0.000 0.443 112 E N -0.231 119.940 120.200 -0.049 0.000 2.023 112 E HA -0.227 4.123 4.350 0.001 0.000 0.196 112 E C 2.013 178.599 176.600 -0.024 0.000 1.003 112 E CA 1.251 57.623 56.400 -0.047 0.000 0.809 112 E CB -0.574 29.088 29.700 -0.063 0.000 0.755 112 E HN 0.750 nan 8.360 nan 0.000 0.449 113 E N 1.002 121.191 120.200 -0.019 0.000 2.086 113 E HA -0.226 4.124 4.350 0.001 0.000 0.200 113 E C 2.266 178.865 176.600 -0.002 0.000 1.012 113 E CA 1.253 57.648 56.400 -0.009 0.000 0.812 113 E CB -0.287 29.409 29.700 -0.006 0.000 0.743 113 E HN 0.259 nan 8.360 nan 0.000 0.453 114 I N 0.728 121.300 120.570 0.002 0.000 2.179 114 I HA -0.269 3.902 4.170 0.001 0.000 0.242 114 I C 2.903 179.026 176.117 0.009 0.000 1.088 114 I CA 1.413 62.718 61.300 0.009 0.000 1.357 114 I CB -0.375 37.635 38.000 0.016 0.000 1.051 114 I HN 0.120 nan 8.210 nan 0.000 0.409 115 K N 1.637 122.041 120.400 0.007 0.000 2.044 115 K HA -0.301 4.019 4.320 0.001 0.000 0.210 115 K C 2.211 178.814 176.600 0.006 0.000 1.049 115 K CA 2.020 58.311 56.287 0.007 0.000 0.927 115 K CB -0.138 32.362 32.500 -0.000 0.000 0.713 115 K HN 0.162 nan 8.250 nan 0.000 0.443 116 K N 0.855 121.255 120.400 -0.000 0.000 2.001 116 K HA -0.262 4.058 4.320 0.001 0.000 0.214 116 K C 2.149 178.752 176.600 0.005 0.000 1.050 116 K CA 2.101 58.388 56.287 -0.000 0.000 0.934 116 K CB -0.190 32.307 32.500 -0.004 0.000 0.718 116 K HN -0.085 nan 8.250 nan 0.000 0.443 117 K N 0.863 121.267 120.400 0.005 0.000 2.103 117 K HA -0.072 4.248 4.320 0.001 0.000 0.207 117 K C 2.021 178.628 176.600 0.013 0.000 1.048 117 K CA 1.353 57.645 56.287 0.008 0.000 0.930 117 K CB -0.247 32.257 32.500 0.006 0.000 0.716 117 K HN 0.270 nan 8.250 nan 0.000 0.444 118 L N -0.050 121.183 121.223 0.016 0.000 2.072 118 L HA -0.115 4.226 4.340 0.001 0.000 0.205 118 L C 2.119 179.006 176.870 0.028 0.000 1.079 118 L CA 1.255 56.110 54.840 0.025 0.000 0.752 118 L CB -0.237 41.840 42.059 0.029 0.000 0.906 118 L HN 0.270 nan 8.230 nan 0.000 0.436 119 E N -0.142 120.071 120.200 0.021 0.000 2.204 119 E HA -0.226 4.124 4.350 0.001 0.000 0.194 119 E C 1.934 178.546 176.600 0.019 0.000 0.989 119 E CA 0.893 57.305 56.400 0.020 0.000 0.824 119 E CB 0.075 29.782 29.700 0.012 0.000 0.756 119 E HN 0.512 nan 8.360 nan 0.000 0.477 120 E N 0.228 120.437 120.200 0.015 0.000 2.150 120 E HA -0.132 4.218 4.350 0.001 0.000 0.193 120 E C 1.669 178.280 176.600 0.017 0.000 0.985 120 E CA 0.841 57.249 56.400 0.013 0.000 0.814 120 E CB 0.022 29.727 29.700 0.009 0.000 0.752 120 E HN 0.163 nan 8.360 nan 0.000 0.466 121 A N -0.010 122.823 122.820 0.023 0.000 2.251 121 A HA 0.322 4.642 4.320 0.001 0.000 0.209 121 A C 1.516 179.125 177.584 0.041 0.000 1.187 121 A CA 0.728 52.781 52.037 0.027 0.000 0.823 121 A CB 0.122 19.137 19.000 0.024 0.000 0.846 121 A HN 0.313 nan 8.150 nan 0.000 0.486 122 G N -2.475 106.351 108.800 0.043 0.000 2.159 122 G HA2 0.226 4.186 3.960 0.001 0.000 0.170 122 G HA3 0.226 4.186 3.960 0.001 0.000 0.170 122 G C 0.265 175.205 174.900 0.067 0.000 1.007 122 G CA 0.038 45.170 45.100 0.053 0.000 0.672 122 G HN 1.392 nan 8.290 nan 0.000 0.507 123 A N -0.266 122.594 122.820 0.066 0.000 2.269 123 A HA 0.841 5.162 4.320 0.001 0.000 0.319 123 A C 0.057 177.665 177.584 0.039 0.000 1.110 123 A CA 0.055 52.137 52.037 0.074 0.000 0.847 123 A CB 1.083 20.138 19.000 0.093 0.000 1.161 123 A HN 0.556 nan 8.150 nan 0.000 0.497 124 E N 0.667 120.885 120.200 0.030 0.000 2.114 124 E HA 0.536 4.886 4.350 0.001 0.000 0.266 124 E C -1.588 175.025 176.600 0.021 0.000 0.896 124 E CA -0.326 56.082 56.400 0.013 0.000 0.750 124 E CB 1.212 30.907 29.700 -0.007 0.000 1.121 124 E HN 0.374 nan 8.360 nan 0.000 0.413 125 V N 4.063 123.989 119.914 0.020 0.000 2.581 125 V HA 0.370 4.490 4.120 0.001 0.000 0.303 125 V C -0.448 175.658 176.094 0.019 0.000 1.041 125 V CA -0.676 61.638 62.300 0.024 0.000 0.907 125 V CB 1.875 33.713 31.823 0.026 0.000 0.994 125 V HN 0.743 nan 8.190 nan 0.000 0.442 126 E N 4.051 124.266 120.200 0.025 0.000 2.199 126 E HA 0.543 4.893 4.350 0.001 0.000 0.265 126 E C -1.621 175.003 176.600 0.040 0.000 0.882 126 E CA -0.651 55.766 56.400 0.027 0.000 0.759 126 E CB 1.584 31.299 29.700 0.026 0.000 1.148 126 E HN 0.599 nan 8.360 nan 0.000 0.412 127 L N 4.460 125.708 121.223 0.042 0.000 2.275 127 L HA 0.486 4.826 4.340 0.001 0.000 0.288 127 L C 0.119 177.059 176.870 0.116 0.000 1.046 127 L CA -0.505 54.377 54.840 0.070 0.000 0.805 127 L CB 1.149 43.226 42.059 0.030 0.000 1.193 127 L HN 0.564 nan 8.230 nan 0.000 0.426 128 K N 0.000 120.495 120.400 0.158 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.383 56.287 0.160 0.000 0.838 128 K CB 0.000 32.546 32.500 0.077 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543