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 1qxd_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.328 62.300 0.046 0.000 1.235 1 V CB 0.000 31.842 31.823 0.031 0.000 1.184 2 H N 3.014 122.076 119.070 -0.014 0.000 2.594 2 H HA 0.650 5.206 4.556 0.000 0.000 0.304 2 H C -1.586 173.722 175.328 -0.033 0.000 1.068 2 H CA -0.230 55.805 56.048 -0.021 0.000 1.308 2 H CB 1.079 30.832 29.762 -0.016 0.000 1.409 2 H HN 0.513 nan 8.280 nan 0.000 0.460 3 L N 5.044 126.002 121.223 -0.442 0.000 2.341 3 L HA 0.171 4.512 4.340 0.000 0.000 0.278 3 L C 0.907 177.486 176.870 -0.485 0.000 1.005 3 L CA -0.892 53.761 54.840 -0.312 0.000 0.818 3 L CB 2.078 44.004 42.059 -0.223 0.000 1.259 3 L HN 0.686 nan 8.230 nan 0.000 0.418 4 T N -0.309 114.102 114.554 -0.238 0.000 2.856 4 T HA 0.140 4.490 4.350 0.000 0.000 0.306 4 T C -1.903 172.708 174.700 -0.148 0.000 1.062 4 T CA -1.096 60.922 62.100 -0.137 0.000 1.083 4 T CB 1.066 69.936 68.868 0.002 0.000 0.984 4 T HN 0.347 nan 8.240 nan 0.000 0.542 5 P HA -0.042 nan 4.420 nan 0.000 0.217 5 P C 1.454 178.709 177.300 -0.075 0.000 1.150 5 P CA 0.925 63.971 63.100 -0.090 0.000 0.832 5 P CB 0.062 31.726 31.700 -0.059 0.000 0.787 6 E N -0.056 120.110 120.200 -0.058 0.000 2.153 6 E HA -0.213 4.137 4.350 0.000 0.000 0.194 6 E C 1.694 178.254 176.600 -0.066 0.000 0.988 6 E CA 1.025 57.395 56.400 -0.049 0.000 0.811 6 E CB -0.079 29.601 29.700 -0.033 0.000 0.746 6 E HN 0.326 nan 8.360 nan 0.000 0.466 7 E N 0.426 120.576 120.200 -0.084 0.000 2.028 7 E HA -0.169 4.181 4.350 0.000 0.000 0.190 7 E C 2.104 178.618 176.600 -0.143 0.000 0.984 7 E CA 0.726 57.059 56.400 -0.112 0.000 0.800 7 E CB -0.092 29.539 29.700 -0.116 0.000 0.758 7 E HN 0.070 nan 8.360 nan 0.000 0.448 8 K N 0.754 121.065 120.400 -0.148 0.000 2.218 8 K HA -0.148 4.173 4.320 0.000 0.000 0.205 8 K C 2.133 178.663 176.600 -0.118 0.000 1.046 8 K CA 1.314 57.508 56.287 -0.154 0.000 0.933 8 K CB 0.056 32.470 32.500 -0.144 0.000 0.728 8 K HN -0.070 nan 8.250 nan 0.000 0.454 9 S N -0.238 115.409 115.700 -0.088 0.000 2.414 9 S HA 0.005 4.475 4.470 0.000 0.000 0.227 9 S C 1.816 176.387 174.600 -0.048 0.000 1.022 9 S CA 0.771 58.937 58.200 -0.058 0.000 0.958 9 S CB 0.087 63.260 63.200 -0.044 0.000 0.797 9 S HN 0.497 nan 8.310 nan 0.000 0.493 10 A N 1.099 123.880 122.820 -0.064 0.000 1.898 10 A HA -0.000 4.320 4.320 0.000 0.000 0.216 10 A C 2.258 179.825 177.584 -0.029 0.000 1.181 10 A CA 1.232 53.240 52.037 -0.047 0.000 0.620 10 A CB -0.774 18.188 19.000 -0.063 0.000 0.819 10 A HN 0.330 nan 8.150 nan 0.000 0.442 11 V N -0.649 119.188 119.914 -0.128 0.000 2.307 11 V HA -0.209 3.911 4.120 0.000 0.000 0.245 11 V C 2.734 178.837 176.094 0.015 0.000 1.045 11 V CA 2.476 64.638 62.300 -0.230 0.000 1.024 11 V CB -1.179 30.322 31.823 -0.536 0.000 0.651 11 V HN 0.569 nan 8.190 nan 0.000 0.449 12 T N 0.077 114.617 114.554 -0.023 0.000 2.746 12 T HA -0.144 4.206 4.350 0.000 0.000 0.267 12 T C 2.043 176.810 174.700 0.112 0.000 1.039 12 T CA 1.648 63.776 62.100 0.048 0.000 1.142 12 T CB -0.369 68.493 68.868 -0.009 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.444 13 A N 1.091 123.948 122.820 0.061 0.000 1.865 13 A HA -0.051 4.269 4.320 0.000 0.000 0.217 13 A C 2.246 179.867 177.584 0.062 0.000 1.191 13 A CA 1.542 53.610 52.037 0.052 0.000 0.623 13 A CB -0.989 18.021 19.000 0.017 0.000 0.826 13 A HN 0.438 nan 8.150 nan 0.000 0.444 14 L N -1.290 119.965 121.223 0.052 0.000 2.012 14 L HA -0.170 4.170 4.340 0.000 0.000 0.210 14 L C 2.376 179.276 176.870 0.051 0.000 1.073 14 L CA 1.985 56.776 54.840 -0.082 0.000 0.748 14 L CB -0.416 41.618 42.059 -0.041 0.000 0.891 14 L HN 0.703 nan 8.230 nan 0.000 0.431 15 W N 0.148 121.490 121.300 0.070 0.000 2.425 15 W HA -0.098 4.563 4.660 0.000 0.000 0.277 15 W C 1.893 178.477 176.519 0.109 0.000 1.231 15 W CA 1.171 58.598 57.345 0.136 0.000 1.248 15 W CB -0.291 29.279 29.460 0.183 0.000 1.117 15 W HN 0.388 nan 8.180 nan 0.000 0.568 16 G N 0.587 109.534 108.800 0.245 0.000 2.471 16 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 16 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 16 G C 1.471 176.420 174.900 0.082 0.000 1.125 16 G CA 0.525 45.714 45.100 0.148 0.000 0.775 16 G HN 0.246 nan 8.290 nan 0.000 0.548 17 K N -0.049 120.409 120.400 0.095 0.000 2.393 17 K HA 0.213 4.533 4.320 0.000 0.000 0.193 17 K C 0.213 176.916 176.600 0.171 0.000 1.026 17 K CA -0.321 56.051 56.287 0.142 0.000 1.064 17 K CB 0.894 33.532 32.500 0.231 0.000 0.833 17 K HN 0.108 nan 8.250 nan 0.000 0.521 18 V N 3.202 123.153 119.914 0.062 0.000 2.585 18 V HA -0.060 4.060 4.120 0.000 0.000 0.296 18 V C 0.510 176.519 176.094 -0.141 0.000 1.035 18 V CA -0.427 61.831 62.300 -0.069 0.000 1.084 18 V CB 0.477 31.970 31.823 -0.550 0.000 0.953 18 V HN 0.283 nan 8.190 nan 0.000 0.483 19 N N 4.653 123.287 118.700 -0.110 0.000 2.434 19 N HA 0.006 4.746 4.740 0.000 0.000 0.273 19 N C 0.717 176.157 175.510 -0.116 0.000 1.210 19 N CA 0.263 53.251 53.050 -0.103 0.000 0.992 19 N CB 1.196 39.618 38.487 -0.107 0.000 1.355 19 N HN 0.489 nan 8.380 nan 0.000 0.495 20 V N 2.833 122.680 119.914 -0.112 0.000 3.026 20 V HA -0.148 3.972 4.120 0.000 0.000 0.265 20 V C 1.087 177.156 176.094 -0.041 0.000 1.121 20 V CA 1.432 63.679 62.300 -0.088 0.000 1.142 20 V CB -0.199 31.599 31.823 -0.042 0.000 0.730 20 V HN 0.552 nan 8.190 nan 0.000 0.503 21 D N -0.948 119.427 120.400 -0.040 0.000 2.271 21 D HA -0.023 4.617 4.640 0.000 0.000 0.206 21 D C 2.089 178.374 176.300 -0.026 0.000 0.967 21 D CA 0.659 54.643 54.000 -0.026 0.000 0.867 21 D CB 0.311 41.095 40.800 -0.027 0.000 0.960 21 D HN 0.485 nan 8.370 nan 0.000 0.509 22 E N 0.064 120.243 120.200 -0.034 0.000 2.207 22 E HA 0.033 4.383 4.350 0.000 0.000 0.197 22 E C 2.491 179.088 176.600 -0.006 0.000 0.914 22 E CA 0.143 56.533 56.400 -0.017 0.000 0.914 22 E CB -0.355 29.333 29.700 -0.020 0.000 0.893 22 E HN -0.002 nan 8.360 nan 0.000 0.479 23 V N 2.064 121.965 119.914 -0.023 0.000 2.252 23 V HA -0.312 3.809 4.120 0.000 0.000 0.255 23 V C 2.473 178.524 176.094 -0.071 0.000 1.071 23 V CA 2.465 64.722 62.300 -0.072 0.000 1.050 23 V CB -1.486 30.231 31.823 -0.176 0.000 0.654 23 V HN 0.400 nan 8.190 nan 0.000 0.448 24 G N -0.372 108.406 108.800 -0.036 0.000 2.442 24 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 24 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 24 G C 1.568 176.475 174.900 0.012 0.000 1.141 24 G CA 1.065 46.174 45.100 0.015 0.000 0.763 24 G HN 0.661 nan 8.290 nan 0.000 0.554 25 G N 0.029 108.831 108.800 0.004 0.000 2.408 25 G HA2 -0.092 3.869 3.960 0.000 0.000 0.217 25 G HA3 -0.092 3.869 3.960 0.000 0.000 0.217 25 G C 1.608 176.504 174.900 -0.007 0.000 1.150 25 G CA 0.929 46.033 45.100 0.007 0.000 0.776 25 G HN 0.382 nan 8.290 nan 0.000 0.542 26 E N 0.693 120.882 120.200 -0.018 0.000 2.051 26 E HA -0.122 4.228 4.350 0.000 0.000 0.192 26 E C 2.967 179.529 176.600 -0.062 0.000 0.991 26 E CA 1.097 57.475 56.400 -0.037 0.000 0.799 26 E CB -0.272 29.399 29.700 -0.047 0.000 0.748 26 E HN 0.330 nan 8.360 nan 0.000 0.449 27 A N 1.624 124.403 122.820 -0.069 0.000 1.858 27 A HA -0.157 4.163 4.320 0.000 0.000 0.216 27 A C 2.311 179.889 177.584 -0.010 0.000 1.190 27 A CA 1.133 53.137 52.037 -0.056 0.000 0.617 27 A CB -0.848 18.114 19.000 -0.063 0.000 0.827 27 A HN 0.298 nan 8.150 nan 0.000 0.443 28 L N -0.578 120.650 121.223 0.008 0.000 2.042 28 L HA -0.155 4.185 4.340 0.000 0.000 0.210 28 L C 2.548 179.389 176.870 -0.049 0.000 1.076 28 L CA 1.755 56.593 54.840 -0.004 0.000 0.749 28 L CB -0.801 41.261 42.059 0.005 0.000 0.893 28 L HN 0.471 nan 8.230 nan 0.000 0.432 29 G N -0.441 108.337 108.800 -0.038 0.000 2.446 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 29 G C 1.610 176.477 174.900 -0.054 0.000 1.168 29 G CA 0.619 45.693 45.100 -0.042 0.000 0.771 29 G HN 0.350 nan 8.290 nan 0.000 0.551 30 R N -0.469 119.996 120.500 -0.059 0.000 2.120 30 R HA 0.026 4.366 4.340 0.000 0.000 0.234 30 R C 2.487 178.752 176.300 -0.059 0.000 1.123 30 R CA 0.910 56.962 56.100 -0.080 0.000 0.975 30 R CB -0.528 29.715 30.300 -0.095 0.000 0.866 30 R HN 0.377 nan 8.270 nan 0.000 0.446 31 L N 1.389 122.616 121.223 0.007 0.000 1.990 31 L HA -0.202 4.138 4.340 0.000 0.000 0.213 31 L C 2.011 178.888 176.870 0.011 0.000 1.072 31 L CA 1.786 56.686 54.840 0.099 0.000 0.755 31 L CB -0.424 41.693 42.059 0.096 0.000 0.889 31 L HN 0.116 nan 8.230 nan 0.000 0.432 32 L N -1.707 119.495 121.223 -0.036 0.000 2.131 32 L HA -0.191 4.149 4.340 0.000 0.000 0.210 32 L C 2.301 179.114 176.870 -0.096 0.000 1.092 32 L CA 0.827 55.633 54.840 -0.056 0.000 0.759 32 L CB -0.634 41.401 42.059 -0.040 0.000 0.903 32 L HN 0.187 nan 8.230 nan 0.000 0.435 33 V N -1.070 118.777 119.914 -0.112 0.000 2.331 33 V HA -0.148 3.972 4.120 0.000 0.000 0.242 33 V C 2.289 178.254 176.094 -0.216 0.000 1.034 33 V CA 1.186 63.409 62.300 -0.129 0.000 1.027 33 V CB 0.100 31.853 31.823 -0.115 0.000 0.667 33 V HN 0.165 nan 8.190 nan 0.000 0.457 34 V N -1.511 118.209 119.914 -0.323 0.000 2.548 34 V HA -0.101 4.019 4.120 0.000 0.000 0.249 34 V C 0.755 176.310 176.094 -0.897 0.000 1.055 34 V CA 1.276 63.211 62.300 -0.609 0.000 1.065 34 V CB -0.637 30.714 31.823 -0.788 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N 0.193 120.246 120.300 -0.413 0.000 2.658 35 Y HA 0.376 4.926 4.550 0.000 0.000 0.362 35 Y C -1.551 173.793 175.900 -0.927 0.000 1.017 35 Y CA -3.021 54.488 58.100 -0.985 0.000 1.134 35 Y CB 0.408 38.234 38.460 -1.058 0.000 1.144 35 Y HN 0.108 nan 8.280 nan 0.000 0.655 36 P HA -0.240 nan 4.420 nan 0.000 0.218 36 P C 1.217 178.518 177.300 0.002 0.000 1.146 36 P CA 1.951 64.981 63.100 -0.115 0.000 0.820 36 P CB -0.038 31.668 31.700 0.009 0.000 0.778 37 W N 1.173 122.563 121.300 0.150 0.000 2.421 37 W HA -0.092 4.568 4.660 0.000 0.000 0.270 37 W C 1.764 178.409 176.519 0.211 0.000 1.233 37 W CA 1.654 59.080 57.345 0.136 0.000 1.226 37 W CB -2.520 27.012 29.460 0.120 0.000 1.121 37 W HN -0.031 nan 8.180 nan 0.000 0.579 38 T N -1.622 112.876 114.554 -0.093 0.000 2.977 38 T HA -0.194 4.156 4.350 0.000 0.000 0.271 38 T C 1.564 176.501 174.700 0.395 0.000 1.105 38 T CA 1.586 63.839 62.100 0.255 0.000 1.116 38 T CB -0.543 68.376 68.868 0.084 0.000 0.878 38 T HN 0.478 nan 8.240 nan 0.000 0.509 39 Q N 0.526 120.461 119.800 0.225 0.000 2.124 39 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 39 Q C 2.548 178.634 176.000 0.143 0.000 0.977 39 Q CA 1.077 57.008 55.803 0.212 0.000 0.850 39 Q CB -0.257 28.547 28.738 0.111 0.000 0.901 39 Q HN 0.542 nan 8.270 nan 0.000 0.429 40 R N 0.082 120.625 120.500 0.072 0.000 2.139 40 R HA -0.184 4.156 4.340 0.000 0.000 0.243 40 R C 1.566 177.730 176.300 -0.227 0.000 1.145 40 R CA 1.361 57.403 56.100 -0.098 0.000 0.976 40 R CB -0.123 30.067 30.300 -0.183 0.000 0.866 40 R HN 0.218 nan 8.270 nan 0.000 0.449 41 F N -1.285 118.565 119.950 -0.166 0.000 2.502 41 F HA -0.029 4.498 4.527 0.000 0.000 0.298 41 F C 0.865 176.208 175.800 -0.762 0.000 1.111 41 F CA 0.746 58.469 58.000 -0.462 0.000 1.445 41 F CB 0.247 38.852 39.000 -0.659 0.000 1.081 41 F HN -0.043 nan 8.300 nan 0.000 0.558 42 F N -0.856 119.010 119.950 -0.139 0.000 2.764 42 F HA 0.212 4.739 4.527 0.000 0.000 0.310 42 F C 1.437 177.043 175.800 -0.322 0.000 1.124 42 F CA -0.604 57.078 58.000 -0.530 0.000 1.252 42 F CB -0.625 37.827 39.000 -0.913 0.000 1.010 42 F HN -0.099 nan 8.300 nan 0.000 0.518 43 E N 0.295 120.484 120.200 -0.019 0.000 2.273 43 E HA -0.214 4.136 4.350 0.000 0.000 0.198 43 E C 2.113 178.772 176.600 0.099 0.000 1.002 43 E CA 1.584 58.007 56.400 0.039 0.000 0.828 43 E CB -0.051 29.651 29.700 0.004 0.000 0.747 43 E HN 0.375 nan 8.360 nan 0.000 0.491 44 S N -0.221 115.554 115.700 0.125 0.000 2.607 44 S HA -0.021 4.449 4.470 0.000 0.000 0.224 44 S C 1.347 176.172 174.600 0.375 0.000 0.969 44 S CA -0.008 58.314 58.200 0.202 0.000 0.927 44 S CB -0.160 63.146 63.200 0.176 0.000 0.772 44 S HN 0.084 nan 8.310 nan 0.000 0.533 45 F N 2.641 122.649 119.950 0.096 0.000 2.558 45 F HA 0.355 4.882 4.527 0.000 0.000 0.298 45 F C 2.019 177.851 175.800 0.053 0.000 1.119 45 F CA -0.195 57.852 58.000 0.078 0.000 1.451 45 F CB -0.808 38.245 39.000 0.088 0.000 1.091 45 F HN 0.525 nan 8.300 nan 0.000 0.563 46 G N -0.259 108.688 108.800 0.244 0.000 2.601 46 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 46 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 46 G C -0.728 174.242 174.900 0.116 0.000 1.171 46 G CA -0.279 44.904 45.100 0.139 0.000 1.009 46 G HN 0.127 nan 8.290 nan 0.000 0.589 47 D N 1.535 121.986 120.400 0.085 0.000 2.363 47 D HA 0.441 5.081 4.640 0.000 0.000 0.263 47 D C 1.000 177.343 176.300 0.071 0.000 1.258 47 D CA 0.276 54.315 54.000 0.065 0.000 0.907 47 D CB 0.147 40.973 40.800 0.044 0.000 1.107 47 D HN 0.461 nan 8.370 nan 0.000 0.495 48 L N 2.961 124.223 121.223 0.066 0.000 3.431 48 L HA 0.051 4.391 4.340 0.000 0.000 0.316 48 L C 1.885 178.777 176.870 0.037 0.000 1.305 48 L CA -0.184 54.691 54.840 0.058 0.000 0.995 48 L CB 0.294 42.398 42.059 0.074 0.000 1.411 48 L HN 0.313 nan 8.230 nan 0.000 0.610 49 S N -1.128 114.591 115.700 0.032 0.000 2.442 49 S HA -0.057 4.413 4.470 0.000 0.000 0.236 49 S C 1.002 175.611 174.600 0.014 0.000 1.007 49 S CA 1.099 59.313 58.200 0.023 0.000 0.965 49 S CB -0.500 62.713 63.200 0.021 0.000 0.773 49 S HN 0.531 nan 8.310 nan 0.000 0.504 50 T N -4.055 110.505 114.554 0.010 0.000 2.841 50 T HA 0.574 4.925 4.350 0.000 0.000 0.296 50 T C -2.830 171.865 174.700 -0.007 0.000 1.166 50 T CA -1.673 60.426 62.100 -0.000 0.000 1.007 50 T CB 1.360 70.228 68.868 -0.001 0.000 1.253 50 T HN -0.235 nan 8.240 nan 0.000 0.511 51 P HA -0.060 nan 4.420 nan 0.000 0.214 51 P C 1.054 178.342 177.300 -0.020 0.000 1.163 51 P CA 1.166 64.250 63.100 -0.028 0.000 0.883 51 P CB -0.034 31.644 31.700 -0.038 0.000 0.788 52 D N -0.821 119.570 120.400 -0.015 0.000 2.178 52 D HA -0.132 4.508 4.640 0.000 0.000 0.201 52 D C 1.937 178.235 176.300 -0.003 0.000 0.980 52 D CA 1.503 55.497 54.000 -0.010 0.000 0.842 52 D CB -0.631 40.164 40.800 -0.009 0.000 0.948 52 D HN 0.086 nan 8.370 nan 0.000 0.472 53 A N 0.830 123.651 122.820 0.002 0.000 1.877 53 A HA -0.138 4.182 4.320 0.000 0.000 0.216 53 A C 2.594 180.189 177.584 0.018 0.000 1.186 53 A CA 1.245 53.289 52.037 0.011 0.000 0.620 53 A CB -0.830 18.180 19.000 0.017 0.000 0.822 53 A HN 0.127 nan 8.150 nan 0.000 0.443 54 V N 0.185 120.108 119.914 0.014 0.000 2.233 54 V HA -0.313 3.807 4.120 0.000 0.000 0.247 54 V C 2.659 178.760 176.094 0.012 0.000 1.050 54 V CA 2.210 64.521 62.300 0.019 0.000 1.010 54 V CB -0.691 31.132 31.823 -0.001 0.000 0.637 54 V HN 0.529 nan 8.190 nan 0.000 0.444 55 M N 0.444 120.042 119.600 -0.004 0.000 2.358 55 M HA -0.028 4.452 4.480 0.000 0.000 0.264 55 M C 2.058 178.357 176.300 -0.002 0.000 1.064 55 M CA 1.720 57.016 55.300 -0.007 0.000 1.093 55 M CB -1.715 30.875 32.600 -0.015 0.000 1.401 55 M HN 0.448 nan 8.290 nan 0.000 0.440 56 G N -0.169 108.632 108.800 0.001 0.000 2.939 56 G HA2 -0.076 3.885 3.960 0.000 0.000 0.210 56 G HA3 -0.076 3.885 3.960 0.000 0.000 0.210 56 G C 0.696 175.597 174.900 0.001 0.000 1.160 56 G CA -0.256 44.844 45.100 -0.001 0.000 0.770 56 G HN 0.383 nan 8.290 nan 0.000 0.543 57 N N 1.203 119.910 118.700 0.011 0.000 2.452 57 N HA 0.102 4.842 4.740 0.000 0.000 0.266 57 N C -1.521 173.977 175.510 -0.019 0.000 1.209 57 N CA -1.265 51.792 53.050 0.012 0.000 0.929 57 N CB 1.958 40.478 38.487 0.055 0.000 1.063 57 N HN -0.103 nan 8.380 nan 0.000 0.472 58 P HA -0.089 nan 4.420 nan 0.000 0.215 58 P C 0.703 177.928 177.300 -0.126 0.000 1.153 58 P CA 1.611 64.672 63.100 -0.066 0.000 0.853 58 P CB 0.336 32.002 31.700 -0.057 0.000 0.788 59 K N -0.844 119.419 120.400 -0.229 0.000 2.211 59 K HA -0.037 4.283 4.320 0.000 0.000 0.203 59 K C 1.876 178.179 176.600 -0.495 0.000 1.050 59 K CA 0.833 56.814 56.287 -0.511 0.000 0.945 59 K CB -0.599 31.341 32.500 -0.933 0.000 0.732 59 K HN 0.019 nan 8.250 nan 0.000 0.451 60 V N 1.891 121.700 119.914 -0.174 0.000 2.270 60 V HA -0.253 3.867 4.120 0.000 0.000 0.245 60 V C 2.365 178.480 176.094 0.035 0.000 1.043 60 V CA 1.724 64.065 62.300 0.068 0.000 1.014 60 V CB -0.372 31.511 31.823 0.100 0.000 0.645 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 K N 0.447 120.843 120.400 -0.007 0.000 2.103 61 K HA -0.201 4.119 4.320 0.000 0.000 0.207 61 K C 2.111 178.709 176.600 -0.004 0.000 1.048 61 K CA 1.706 57.990 56.287 -0.004 0.000 0.930 61 K CB -0.344 32.146 32.500 -0.016 0.000 0.716 61 K HN 0.406 nan 8.250 nan 0.000 0.444 62 A N 0.581 123.385 122.820 -0.027 0.000 1.845 62 A HA -0.220 4.100 4.320 0.000 0.000 0.215 62 A C 2.029 179.634 177.584 0.036 0.000 1.195 62 A CA 1.937 53.965 52.037 -0.015 0.000 0.616 62 A CB -1.069 17.897 19.000 -0.056 0.000 0.832 62 A HN 0.635 nan 8.150 nan 0.000 0.443 63 H N -0.240 118.812 119.070 -0.031 0.000 2.456 63 H HA 0.003 4.559 4.556 0.000 0.000 0.296 63 H C 2.045 177.449 175.328 0.126 0.000 1.079 63 H CA 1.459 57.562 56.048 0.091 0.000 1.322 63 H CB -0.499 29.406 29.762 0.239 0.000 1.388 63 H HN 0.363 nan 8.280 nan 0.000 0.538 64 G N 0.399 109.224 108.800 0.040 0.000 2.442 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 64 G C 1.602 176.503 174.900 0.001 0.000 1.141 64 G CA 0.749 45.856 45.100 0.013 0.000 0.763 64 G HN 0.404 nan 8.290 nan 0.000 0.554 65 K N 0.433 120.834 120.400 0.001 0.000 2.103 65 K HA -0.074 4.246 4.320 0.000 0.000 0.207 65 K C 2.532 179.150 176.600 0.030 0.000 1.048 65 K CA 1.268 57.568 56.287 0.022 0.000 0.930 65 K CB -0.120 32.390 32.500 0.017 0.000 0.716 65 K HN 0.249 nan 8.250 nan 0.000 0.444 66 K N 0.536 120.918 120.400 -0.029 0.000 2.057 66 K HA -0.092 4.228 4.320 0.000 0.000 0.206 66 K C 2.106 178.720 176.600 0.024 0.000 1.050 66 K CA 1.131 57.406 56.287 -0.021 0.000 0.935 66 K CB -0.154 32.298 32.500 -0.080 0.000 0.715 66 K HN -0.079 nan 8.250 nan 0.000 0.439 67 V N 1.715 121.623 119.914 -0.010 0.000 2.287 67 V HA -0.246 3.874 4.120 0.000 0.000 0.248 67 V C 2.202 178.518 176.094 0.370 0.000 1.053 67 V CA 1.520 63.915 62.300 0.158 0.000 1.027 67 V CB -0.378 31.551 31.823 0.177 0.000 0.646 67 V HN 0.244 nan 8.190 nan 0.000 0.447 68 L N 1.037 122.452 121.223 0.320 0.000 2.083 68 L HA -0.032 4.309 4.340 0.000 0.000 0.209 68 L C 2.347 179.496 176.870 0.466 0.000 1.083 68 L CA 2.304 57.405 54.840 0.434 0.000 0.752 68 L CB -1.225 40.966 42.059 0.220 0.000 0.899 68 L HN 0.292 nan 8.230 nan 0.000 0.433 69 G N -1.192 107.776 108.800 0.280 0.000 2.421 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 69 G C 1.637 176.660 174.900 0.205 0.000 1.171 69 G CA 0.848 46.082 45.100 0.224 0.000 0.775 69 G HN 0.605 nan 8.290 nan 0.000 0.543 70 A N 0.459 123.380 122.820 0.168 0.000 1.892 70 A HA 0.019 4.339 4.320 0.000 0.000 0.218 70 A C 2.195 179.886 177.584 0.179 0.000 1.188 70 A CA 1.626 53.717 52.037 0.091 0.000 0.631 70 A CB -0.649 18.430 19.000 0.132 0.000 0.822 70 A HN 0.299 nan 8.150 nan 0.000 0.447 71 F N 0.760 120.878 119.950 0.279 0.000 2.171 71 F HA -0.155 4.373 4.527 0.000 0.000 0.300 71 F C 2.839 178.670 175.800 0.052 0.000 1.090 71 F CA 1.690 59.815 58.000 0.208 0.000 1.293 71 F CB -0.397 38.762 39.000 0.265 0.000 1.013 71 F HN 0.149 nan 8.300 nan 0.000 0.486 72 S N -0.361 115.557 115.700 0.363 0.000 2.382 72 S HA -0.189 4.281 4.470 0.000 0.000 0.228 72 S C 1.674 176.325 174.600 0.085 0.000 1.027 72 S CA 1.372 59.700 58.200 0.213 0.000 0.991 72 S CB -0.339 63.109 63.200 0.413 0.000 0.823 72 S HN 0.360 nan 8.310 nan 0.000 0.469 73 D N 1.339 121.795 120.400 0.094 0.000 2.078 73 D HA -0.060 4.580 4.640 0.000 0.000 0.193 73 D C 2.281 178.645 176.300 0.108 0.000 0.990 73 D CA 1.409 55.447 54.000 0.063 0.000 0.827 73 D CB -0.937 39.789 40.800 -0.122 0.000 0.975 73 D HN 0.453 nan 8.370 nan 0.000 0.451 74 G N 0.938 109.800 108.800 0.104 0.000 2.469 74 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 74 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 74 G C 1.582 176.537 174.900 0.091 0.000 1.136 74 G CA 0.385 45.627 45.100 0.236 0.000 0.759 74 G HN 0.189 nan 8.290 nan 0.000 0.562 75 L N 0.810 122.023 121.223 -0.017 0.000 2.275 75 L HA 0.253 4.593 4.340 0.000 0.000 0.215 75 L C 2.688 179.475 176.870 -0.139 0.000 1.119 75 L CA 1.416 56.162 54.840 -0.157 0.000 0.790 75 L CB -0.218 41.607 42.059 -0.390 0.000 0.919 75 L HN 0.246 nan 8.230 nan 0.000 0.443 76 A N -2.988 119.773 122.820 -0.098 0.000 2.387 76 A HA 0.161 4.482 4.320 0.000 0.000 0.234 76 A C 0.434 177.695 177.584 -0.539 0.000 1.253 76 A CA -0.038 51.852 52.037 -0.246 0.000 0.894 76 A CB -0.329 18.550 19.000 -0.201 0.000 0.963 76 A HN 0.520 nan 8.150 nan 0.000 0.508 77 H N -0.542 118.495 119.070 -0.054 0.000 3.186 77 H HA 0.188 4.744 4.556 0.000 0.000 0.219 77 H C 0.404 175.718 175.328 -0.022 0.000 1.393 77 H CA -0.216 55.806 56.048 -0.043 0.000 1.183 77 H CB -0.054 29.673 29.762 -0.058 0.000 2.346 77 H HN 0.282 nan 8.280 nan 0.000 0.535 78 L N 0.299 121.534 121.223 0.020 0.000 2.353 78 L HA -0.173 4.168 4.340 0.000 0.000 0.220 78 L C 1.724 178.606 176.870 0.019 0.000 1.133 78 L CA 1.742 56.586 54.840 0.007 0.000 0.798 78 L CB -0.162 41.863 42.059 -0.057 0.000 0.922 78 L HN 0.359 nan 8.230 nan 0.000 0.445 79 D N -1.764 118.649 120.400 0.022 0.000 2.234 79 D HA -0.157 4.483 4.640 0.000 0.000 0.205 79 D C 1.132 177.462 176.300 0.050 0.000 0.962 79 D CA 0.540 54.556 54.000 0.027 0.000 0.855 79 D CB -0.113 40.695 40.800 0.013 0.000 0.951 79 D HN 0.141 nan 8.370 nan 0.000 0.500 80 N N -0.467 118.279 118.700 0.077 0.000 2.646 80 N HA 0.180 4.920 4.740 0.000 0.000 0.303 80 N C 0.367 175.920 175.510 0.070 0.000 1.921 80 N CA -0.170 52.917 53.050 0.060 0.000 0.872 80 N CB 0.149 38.660 38.487 0.040 0.000 1.327 80 N HN 0.029 nan 8.380 nan 0.000 0.492 81 L N -0.048 121.239 121.223 0.107 0.000 2.079 81 L HA -0.146 4.194 4.340 0.000 0.000 0.210 81 L C 2.027 179.015 176.870 0.197 0.000 1.081 81 L CA 1.157 56.111 54.840 0.191 0.000 0.752 81 L CB -0.143 41.994 42.059 0.130 0.000 0.896 81 L HN 0.340 nan 8.230 nan 0.000 0.433 82 K N -0.003 120.457 120.400 0.100 0.000 2.002 82 K HA -0.127 4.193 4.320 0.000 0.000 0.209 82 K C 2.163 178.736 176.600 -0.045 0.000 1.048 82 K CA 1.435 57.753 56.287 0.051 0.000 0.930 82 K CB -0.537 32.016 32.500 0.087 0.000 0.714 82 K HN 0.378 nan 8.250 nan 0.000 0.438 83 G N 0.388 109.150 108.800 -0.063 0.000 2.418 83 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 83 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 83 G C 1.465 176.273 174.900 -0.153 0.000 1.158 83 G CA 1.285 46.315 45.100 -0.117 0.000 0.771 83 G HN 0.226 nan 8.290 nan 0.000 0.545 84 T N 0.661 115.111 114.554 -0.174 0.000 2.803 84 T HA -0.086 4.264 4.350 0.000 0.000 0.269 84 T C 1.473 175.878 174.700 -0.491 0.000 1.052 84 T CA 0.931 62.806 62.100 -0.374 0.000 1.136 84 T CB -0.264 68.352 68.868 -0.421 0.000 0.864 84 T HN 0.278 nan 8.240 nan 0.000 0.467 85 F N 0.174 120.013 119.950 -0.184 0.000 2.639 85 F HA 0.529 5.056 4.527 0.000 0.000 0.302 85 F C 1.934 177.620 175.800 -0.190 0.000 1.097 85 F CA -0.623 57.260 58.000 -0.195 0.000 1.294 85 F CB -0.263 38.597 39.000 -0.232 0.000 1.027 85 F HN 0.048 nan 8.300 nan 0.000 0.550 86 A N -0.063 122.711 122.820 -0.077 0.000 1.917 86 A HA -0.230 4.090 4.320 0.000 0.000 0.219 86 A C 2.319 179.849 177.584 -0.090 0.000 1.182 86 A CA 2.665 54.627 52.037 -0.126 0.000 0.633 86 A CB -1.100 17.806 19.000 -0.157 0.000 0.819 86 A HN 0.299 nan 8.150 nan 0.000 0.448 87 T N -0.022 114.482 114.554 -0.083 0.000 2.821 87 T HA 0.013 4.364 4.350 0.000 0.000 0.267 87 T C 1.749 176.442 174.700 -0.012 0.000 1.046 87 T CA 1.210 63.276 62.100 -0.057 0.000 1.139 87 T CB -0.267 68.560 68.868 -0.068 0.000 0.871 87 T HN 0.359 nan 8.240 nan 0.000 0.454 88 L N 0.544 121.780 121.223 0.021 0.000 2.156 88 L HA -0.016 4.325 4.340 0.000 0.000 0.208 88 L C 2.780 179.710 176.870 0.100 0.000 1.095 88 L CA 0.810 55.722 54.840 0.121 0.000 0.770 88 L CB -0.440 41.720 42.059 0.169 0.000 0.914 88 L HN 0.280 nan 8.230 nan 0.000 0.439 89 S N -0.450 115.234 115.700 -0.027 0.000 2.406 89 S HA -0.205 4.265 4.470 0.000 0.000 0.228 89 S C 1.898 176.437 174.600 -0.102 0.000 1.020 89 S CA 1.164 59.297 58.200 -0.112 0.000 0.965 89 S CB -0.037 63.086 63.200 -0.129 0.000 0.798 89 S HN 0.394 nan 8.310 nan 0.000 0.488 90 E N 0.225 120.380 120.200 -0.074 0.000 2.077 90 E HA -0.168 4.182 4.350 0.000 0.000 0.193 90 E C 2.114 178.667 176.600 -0.078 0.000 0.989 90 E CA 1.387 57.735 56.400 -0.086 0.000 0.800 90 E CB -0.242 29.421 29.700 -0.062 0.000 0.746 90 E HN 0.497 nan 8.360 nan 0.000 0.452 91 L N 0.581 121.787 121.223 -0.028 0.000 1.994 91 L HA -0.160 4.180 4.340 0.000 0.000 0.208 91 L C 1.943 178.765 176.870 -0.080 0.000 1.071 91 L CA 2.133 56.943 54.840 -0.049 0.000 0.745 91 L CB -0.727 41.310 42.059 -0.037 0.000 0.892 91 L HN 0.141 nan 8.230 nan 0.000 0.431 92 H N -1.996 117.048 119.070 -0.043 0.000 2.502 92 H HA 0.020 4.576 4.556 0.000 0.000 0.283 92 H C 2.053 177.390 175.328 0.015 0.000 1.015 92 H CA 1.417 57.497 56.048 0.053 0.000 1.298 92 H CB -0.124 29.730 29.762 0.152 0.000 1.411 92 H HN 0.410 nan 8.280 nan 0.000 0.556 93 C N -0.399 118.830 119.300 -0.119 0.000 2.519 93 C HA 0.032 4.492 4.460 0.000 0.000 0.297 93 C C 2.017 176.687 174.990 -0.533 0.000 1.414 93 C CA 0.190 58.891 59.018 -0.529 0.000 1.893 93 C CB 0.106 27.233 27.740 -1.022 0.000 2.134 93 C HN 0.559 nan 8.230 nan 0.000 0.580 94 D N 1.326 121.495 120.400 -0.384 0.000 2.162 94 D HA -0.052 4.588 4.640 0.000 0.000 0.203 94 D C 2.007 178.101 176.300 -0.343 0.000 0.967 94 D CA 1.064 54.855 54.000 -0.348 0.000 0.840 94 D CB -0.291 40.421 40.800 -0.147 0.000 0.972 94 D HN 0.549 nan 8.370 nan 0.000 0.482 95 K N 0.072 120.351 120.400 -0.201 0.000 2.078 95 K HA 0.173 4.493 4.320 0.000 0.000 0.203 95 K C 2.246 178.862 176.600 0.028 0.000 1.043 95 K CA 0.378 56.632 56.287 -0.055 0.000 0.960 95 K CB 0.147 32.625 32.500 -0.037 0.000 0.761 95 K HN 0.037 nan 8.250 nan 0.000 0.448 96 L N -0.306 120.914 121.223 -0.005 0.000 2.249 96 L HA 0.068 4.408 4.340 0.000 0.000 0.207 96 L C -0.095 176.983 176.870 0.346 0.000 1.090 96 L CA 0.410 55.345 54.840 0.158 0.000 0.802 96 L CB -0.433 41.670 42.059 0.075 0.000 0.947 96 L HN 0.346 nan 8.230 nan 0.000 0.453 97 H N -1.775 117.431 119.070 0.226 0.000 2.826 97 H HA -0.108 4.448 4.556 0.000 0.000 0.306 97 H C -0.248 175.277 175.328 0.327 0.000 1.235 97 H CA -0.039 56.190 56.048 0.303 0.000 1.150 97 H CB -2.099 27.797 29.762 0.224 0.000 1.409 97 H HN -0.004 nan 8.280 nan 0.000 0.420 98 V N 0.779 120.868 119.914 0.291 0.000 2.585 98 V HA -0.038 4.082 4.120 0.000 0.000 0.296 98 V C 1.156 177.190 176.094 -0.100 0.000 1.035 98 V CA 0.275 62.557 62.300 -0.029 0.000 1.084 98 V CB 0.889 32.566 31.823 -0.243 0.000 0.953 98 V HN 0.452 nan 8.190 nan 0.000 0.483 99 D N 7.369 127.691 120.400 -0.130 0.000 2.455 99 D HA 0.093 4.733 4.640 0.000 0.000 0.241 99 D C -1.048 174.927 176.300 -0.542 0.000 1.138 99 D CA -1.095 52.756 54.000 -0.248 0.000 0.877 99 D CB 1.199 41.915 40.800 -0.139 0.000 1.187 99 D HN 0.316 nan 8.370 nan 0.000 0.451 100 P HA -0.194 nan 4.420 nan 0.000 0.223 100 P C 0.901 178.038 177.300 -0.271 0.000 1.144 100 P CA 0.884 63.720 63.100 -0.439 0.000 0.783 100 P CB 0.308 31.991 31.700 -0.029 0.000 0.771 101 E N 0.869 120.943 120.200 -0.210 0.000 2.106 101 E HA -0.164 4.186 4.350 0.000 0.000 0.192 101 E C 1.896 178.435 176.600 -0.101 0.000 0.984 101 E CA 1.266 57.605 56.400 -0.101 0.000 0.806 101 E CB -0.863 28.790 29.700 -0.078 0.000 0.750 101 E HN 0.083 nan 8.360 nan 0.000 0.458 102 N N -0.115 118.480 118.700 -0.176 0.000 2.166 102 N HA -0.148 4.592 4.740 0.000 0.000 0.186 102 N C 1.483 176.981 175.510 -0.021 0.000 1.019 102 N CA 1.154 54.137 53.050 -0.112 0.000 0.856 102 N CB -0.405 38.004 38.487 -0.130 0.000 0.993 102 N HN 0.225 nan 8.380 nan 0.000 0.426 103 F N 1.633 121.582 119.950 -0.002 0.000 2.126 103 F HA -0.067 4.460 4.527 0.000 0.000 0.299 103 F C 2.437 178.243 175.800 0.010 0.000 1.096 103 F CA 0.758 58.748 58.000 -0.018 0.000 1.255 103 F CB -0.781 38.188 39.000 -0.051 0.000 0.997 103 F HN -0.003 nan 8.300 nan 0.000 0.479 104 R N 0.016 120.622 120.500 0.176 0.000 2.092 104 R HA -0.089 4.251 4.340 0.000 0.000 0.231 104 R C 2.280 178.618 176.300 0.063 0.000 1.119 104 R CA 1.014 57.182 56.100 0.113 0.000 0.970 104 R CB -0.578 29.765 30.300 0.073 0.000 0.864 104 R HN 0.307 nan 8.270 nan 0.000 0.440 105 L N 0.401 121.609 121.223 -0.024 0.000 2.083 105 L HA -0.192 4.148 4.340 0.000 0.000 0.209 105 L C 2.357 179.224 176.870 -0.006 0.000 1.083 105 L CA 0.695 55.448 54.840 -0.145 0.000 0.752 105 L CB -0.409 41.335 42.059 -0.525 0.000 0.899 105 L HN 0.213 nan 8.230 nan 0.000 0.433 106 L N 0.280 121.547 121.223 0.074 0.000 2.056 106 L HA -0.020 4.320 4.340 0.000 0.000 0.207 106 L C 2.350 179.310 176.870 0.150 0.000 1.078 106 L CA 2.034 56.959 54.840 0.143 0.000 0.749 106 L CB -1.120 41.072 42.059 0.223 0.000 0.901 106 L HN 0.099 nan 8.230 nan 0.000 0.433 107 G N -0.738 108.180 108.800 0.196 0.000 2.418 107 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 107 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 107 G C 1.463 176.416 174.900 0.088 0.000 1.158 107 G CA 0.959 46.170 45.100 0.185 0.000 0.771 107 G HN 0.573 nan 8.290 nan 0.000 0.545 108 N N 0.120 118.878 118.700 0.096 0.000 2.188 108 N HA -0.115 4.625 4.740 0.000 0.000 0.184 108 N C 2.424 177.967 175.510 0.055 0.000 1.018 108 N CA 1.244 54.345 53.050 0.085 0.000 0.858 108 N CB -0.078 38.467 38.487 0.097 0.000 0.989 108 N HN 0.311 nan 8.380 nan 0.000 0.426 109 V N 0.080 120.033 119.914 0.065 0.000 2.667 109 V HA -0.067 4.053 4.120 0.000 0.000 0.252 109 V C 1.852 177.906 176.094 -0.068 0.000 1.065 109 V CA 1.058 63.373 62.300 0.025 0.000 1.083 109 V CB -0.570 31.296 31.823 0.072 0.000 0.692 109 V HN 0.291 nan 8.190 nan 0.000 0.468 110 L N -0.196 120.977 121.223 -0.084 0.000 2.017 110 L HA -0.091 4.249 4.340 0.000 0.000 0.208 110 L C 2.633 179.376 176.870 -0.211 0.000 1.073 110 L CA 2.137 56.868 54.840 -0.181 0.000 0.745 110 L CB -0.220 41.661 42.059 -0.296 0.000 0.894 110 L HN 0.314 nan 8.230 nan 0.000 0.432 111 V N -0.564 119.269 119.914 -0.134 0.000 2.392 111 V HA -0.353 3.767 4.120 0.000 0.000 0.249 111 V C 2.606 178.515 176.094 -0.308 0.000 1.059 111 V CA 1.903 64.110 62.300 -0.156 0.000 1.051 111 V CB -0.497 31.374 31.823 0.079 0.000 0.658 111 V HN 0.611 nan 8.190 nan 0.000 0.455 112 C N -1.074 118.115 119.300 -0.186 0.000 2.457 112 C HA -0.057 4.403 4.460 0.000 0.000 0.278 112 C C 2.690 177.523 174.990 -0.262 0.000 1.309 112 C CA 0.577 59.484 59.018 -0.185 0.000 1.735 112 C CB -0.682 26.993 27.740 -0.109 0.000 1.992 112 C HN 0.443 nan 8.230 nan 0.000 0.493 113 V N 1.113 120.849 119.914 -0.297 0.000 2.295 113 V HA -0.213 3.907 4.120 0.000 0.000 0.246 113 V C 2.358 178.142 176.094 -0.515 0.000 1.049 113 V CA 1.809 63.872 62.300 -0.395 0.000 1.024 113 V CB -0.651 30.937 31.823 -0.392 0.000 0.648 113 V HN 0.542 nan 8.190 nan 0.000 0.447 114 L N 0.097 121.016 121.223 -0.507 0.000 2.079 114 L HA -0.184 4.157 4.340 0.000 0.000 0.210 114 L C 2.674 179.210 176.870 -0.558 0.000 1.081 114 L CA 1.567 56.122 54.840 -0.474 0.000 0.752 114 L CB -0.745 40.915 42.059 -0.664 0.000 0.896 114 L HN 0.381 nan 8.230 nan 0.000 0.433 115 A N -1.282 121.060 122.820 -0.797 0.000 1.929 115 A HA -0.242 4.078 4.320 0.000 0.000 0.216 115 A C 2.245 179.758 177.584 -0.119 0.000 1.176 115 A CA 1.326 53.087 52.037 -0.459 0.000 0.628 115 A CB -0.847 17.980 19.000 -0.287 0.000 0.816 115 A HN 0.492 nan 8.150 nan 0.000 0.444 116 H N -1.305 117.611 119.070 -0.257 0.000 2.353 116 H HA -0.159 4.398 4.556 0.000 0.000 0.300 116 H C 1.944 177.229 175.328 -0.071 0.000 1.090 116 H CA 1.958 57.915 56.048 -0.152 0.000 1.327 116 H CB -0.049 29.599 29.762 -0.190 0.000 1.383 116 H HN 0.769 nan 8.280 nan 0.000 0.508 117 H N -1.614 117.216 119.070 -0.399 0.000 2.415 117 H HA -0.054 4.502 4.556 0.000 0.000 0.297 117 H C 1.379 176.289 175.328 -0.696 0.000 1.048 117 H CA 0.680 56.341 56.048 -0.645 0.000 1.365 117 H CB 0.239 29.524 29.762 -0.796 0.000 1.421 117 H HN 0.291 nan 8.280 nan 0.000 0.533 118 F N 0.457 120.409 119.950 0.004 0.000 2.776 118 F HA 0.171 4.699 4.527 0.000 0.000 0.300 118 F C 1.938 177.768 175.800 0.051 0.000 1.116 118 F CA 0.498 58.520 58.000 0.037 0.000 1.375 118 F CB -0.109 38.952 39.000 0.101 0.000 1.109 118 F HN 0.224 nan 8.300 nan 0.000 0.585 119 G N 1.076 109.947 108.800 0.119 0.000 2.685 119 G HA2 -0.499 3.461 3.960 0.000 0.000 0.329 119 G HA3 -0.499 3.461 3.960 0.000 0.000 0.329 119 G C 1.367 176.374 174.900 0.178 0.000 1.271 119 G CA 0.890 46.056 45.100 0.109 0.000 1.003 119 G HN 0.326 nan 8.290 nan 0.000 0.549 120 K N 0.790 121.271 120.400 0.136 0.000 2.280 120 K HA -0.017 4.303 4.320 0.000 0.000 0.202 120 K C 2.388 179.078 176.600 0.151 0.000 1.047 120 K CA 1.665 58.030 56.287 0.129 0.000 0.942 120 K CB -0.177 32.375 32.500 0.085 0.000 0.739 120 K HN 0.585 nan 8.250 nan 0.000 0.457 121 E N -0.321 119.994 120.200 0.192 0.000 2.153 121 E HA -0.168 4.182 4.350 0.000 0.000 0.194 121 E C -0.204 176.510 176.600 0.189 0.000 0.988 121 E CA 0.431 56.938 56.400 0.178 0.000 0.811 121 E CB 0.048 29.882 29.700 0.224 0.000 0.746 121 E HN 0.184 nan 8.360 nan 0.000 0.466 122 F N 2.790 122.808 119.950 0.113 0.000 2.679 122 F HA 0.035 4.562 4.527 0.000 0.000 0.351 122 F C 0.257 176.103 175.800 0.076 0.000 1.279 122 F CA -0.156 57.898 58.000 0.089 0.000 1.227 122 F CB -0.382 38.691 39.000 0.123 0.000 1.623 122 F HN -0.199 nan 8.300 nan 0.000 0.666 123 T N 2.305 116.813 114.554 -0.076 0.000 2.813 123 T HA 0.195 4.545 4.350 0.000 0.000 0.297 123 T C -1.584 173.028 174.700 -0.146 0.000 1.036 123 T CA -1.486 60.576 62.100 -0.063 0.000 1.044 123 T CB 1.147 69.990 68.868 -0.042 0.000 0.993 123 T HN 0.166 nan 8.240 nan 0.000 0.535 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C -1.460 175.786 177.300 -0.091 0.000 1.157 124 P CA 1.381 64.450 63.100 -0.052 0.000 0.880 124 P CB -1.121 30.574 31.700 -0.008 0.000 0.791 125 P HA -0.113 nan 4.420 nan 0.000 0.215 125 P C 1.653 178.880 177.300 -0.123 0.000 1.157 125 P CA 1.104 64.158 63.100 -0.078 0.000 0.868 125 P CB -0.440 31.226 31.700 -0.057 0.000 0.788 126 V N -0.123 119.678 119.914 -0.189 0.000 2.427 126 V HA -0.262 3.858 4.120 0.000 0.000 0.248 126 V C 2.702 178.601 176.094 -0.324 0.000 1.051 126 V CA 1.859 64.019 62.300 -0.232 0.000 1.048 126 V CB -1.166 30.495 31.823 -0.269 0.000 0.666 126 V HN 0.209 nan 8.190 nan 0.000 0.456 127 Q N 0.218 119.672 119.800 -0.577 0.000 2.050 127 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 127 Q C 2.260 178.247 176.000 -0.022 0.000 0.980 127 Q CA 2.202 57.726 55.803 -0.464 0.000 0.840 127 Q CB -0.323 28.285 28.738 -0.217 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.424 128 A N 0.832 123.627 122.820 -0.040 0.000 1.940 128 A HA -0.157 4.163 4.320 0.000 0.000 0.219 128 A C 2.283 179.870 177.584 0.005 0.000 1.176 128 A CA 1.826 53.867 52.037 0.008 0.000 0.631 128 A CB -0.963 18.031 19.000 -0.009 0.000 0.814 128 A HN 0.603 nan 8.150 nan 0.000 0.446 129 A N -1.644 121.150 122.820 -0.044 0.000 1.898 129 A HA -0.064 4.256 4.320 0.000 0.000 0.216 129 A C 2.075 179.589 177.584 -0.116 0.000 1.181 129 A CA 1.512 53.485 52.037 -0.106 0.000 0.620 129 A CB -0.746 18.142 19.000 -0.187 0.000 0.819 129 A HN 0.567 nan 8.150 nan 0.000 0.442 130 Y N 0.175 120.474 120.300 -0.001 0.000 2.293 130 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 130 Y C 2.688 178.644 175.900 0.094 0.000 1.137 130 Y CA 1.555 59.703 58.100 0.080 0.000 1.202 130 Y CB 0.013 38.605 38.460 0.221 0.000 0.990 130 Y HN 0.317 nan 8.280 nan 0.000 0.537 131 Q N 0.311 120.243 119.800 0.220 0.000 2.291 131 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 131 Q C 1.809 177.876 176.000 0.111 0.000 0.970 131 Q CA 1.113 57.015 55.803 0.165 0.000 0.876 131 Q CB -0.104 28.711 28.738 0.129 0.000 0.935 131 Q HN 0.536 nan 8.270 nan 0.000 0.455 132 K N -0.184 120.258 120.400 0.070 0.000 2.044 132 K HA -0.025 4.295 4.320 0.000 0.000 0.204 132 K C 2.222 178.843 176.600 0.035 0.000 1.049 132 K CA 0.861 57.172 56.287 0.039 0.000 0.945 132 K CB 0.036 32.541 32.500 0.007 0.000 0.724 132 K HN -0.047 nan 8.250 nan 0.000 0.440 133 V N 1.263 121.187 119.914 0.016 0.000 2.261 133 V HA -0.236 3.884 4.120 0.000 0.000 0.246 133 V C 2.296 178.451 176.094 0.101 0.000 1.047 133 V CA 1.526 63.838 62.300 0.020 0.000 1.015 133 V CB -0.351 31.451 31.823 -0.035 0.000 0.642 133 V HN 0.099 nan 8.190 nan 0.000 0.446 134 V N 0.099 120.123 119.914 0.183 0.000 2.324 134 V HA -0.325 3.795 4.120 0.000 0.000 0.250 134 V C 2.640 178.824 176.094 0.149 0.000 1.060 134 V CA 2.346 64.795 62.300 0.248 0.000 1.042 134 V CB -0.859 31.111 31.823 0.245 0.000 0.650 134 V HN 0.590 nan 8.190 nan 0.000 0.450 135 A N -0.368 122.516 122.820 0.106 0.000 1.969 135 A HA -0.008 4.312 4.320 0.000 0.000 0.218 135 A C 2.344 179.952 177.584 0.039 0.000 1.169 135 A CA 1.644 53.727 52.037 0.076 0.000 0.635 135 A CB -0.937 18.105 19.000 0.071 0.000 0.810 135 A HN 0.556 nan 8.150 nan 0.000 0.445 136 G N -0.608 108.206 108.800 0.022 0.000 2.408 136 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 136 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 136 G C 1.459 176.297 174.900 -0.104 0.000 1.150 136 G CA 1.147 46.241 45.100 -0.009 0.000 0.776 136 G HN 0.289 nan 8.290 nan 0.000 0.542 137 V N 1.541 121.350 119.914 -0.174 0.000 2.307 137 V HA -0.096 4.024 4.120 0.000 0.000 0.245 137 V C 3.319 179.109 176.094 -0.507 0.000 1.045 137 V CA 1.910 63.903 62.300 -0.512 0.000 1.024 137 V CB -0.809 30.661 31.823 -0.589 0.000 0.651 137 V HN 0.450 nan 8.190 nan 0.000 0.449 138 A N 0.088 122.774 122.820 -0.224 0.000 1.908 138 A HA -0.273 4.047 4.320 0.000 0.000 0.218 138 A C 2.169 179.719 177.584 -0.056 0.000 1.181 138 A CA 2.135 54.109 52.037 -0.106 0.000 0.627 138 A CB -0.733 18.324 19.000 0.095 0.000 0.818 138 A HN 0.568 nan 8.150 nan 0.000 0.445 139 N N 0.101 118.798 118.700 -0.004 0.000 2.142 139 N HA -0.113 4.627 4.740 0.000 0.000 0.186 139 N C 1.958 177.487 175.510 0.032 0.000 1.023 139 N CA 1.411 54.527 53.050 0.110 0.000 0.852 139 N CB -0.296 38.259 38.487 0.113 0.000 0.998 139 N HN 0.431 nan 8.380 nan 0.000 0.424 140 A N 0.899 123.656 122.820 -0.105 0.000 1.902 140 A HA -0.096 4.224 4.320 0.000 0.000 0.217 140 A C 2.283 179.744 177.584 -0.206 0.000 1.181 140 A CA 0.940 52.911 52.037 -0.110 0.000 0.623 140 A CB -0.704 18.165 19.000 -0.219 0.000 0.818 140 A HN 0.230 nan 8.150 nan 0.000 0.443 141 L N -0.786 120.150 121.223 -0.477 0.000 2.141 141 L HA -0.054 4.286 4.340 0.000 0.000 0.209 141 L C 2.650 179.258 176.870 -0.437 0.000 1.094 141 L CA 1.517 55.954 54.840 -0.671 0.000 0.763 141 L CB -0.257 40.974 42.059 -1.380 0.000 0.908 141 L HN 0.379 nan 8.230 nan 0.000 0.437 142 A N -2.484 120.226 122.820 -0.183 0.000 2.251 142 A HA -0.114 4.206 4.320 0.000 0.000 0.209 142 A C 2.040 179.338 177.584 -0.477 0.000 1.187 142 A CA 0.188 52.230 52.037 0.008 0.000 0.823 142 A CB -0.800 18.314 19.000 0.189 0.000 0.846 142 A HN 0.471 nan 8.150 nan 0.000 0.486 143 H N 1.331 120.166 119.070 -0.392 0.000 2.357 143 H HA -0.137 4.420 4.556 0.000 0.000 0.296 143 H C 1.176 176.378 175.328 -0.209 0.000 1.108 143 H CA 1.856 57.745 56.048 -0.266 0.000 1.273 143 H CB 0.092 29.797 29.762 -0.095 0.000 1.367 143 H HN 0.238 nan 8.280 nan 0.000 0.498 144 K N 0.248 120.641 120.400 -0.011 0.000 2.442 144 K HA -0.136 4.184 4.320 0.000 0.000 0.198 144 K C 1.844 178.371 176.600 -0.122 0.000 1.044 144 K CA 0.672 56.920 56.287 -0.065 0.000 0.948 144 K CB -0.302 32.076 32.500 -0.203 0.000 0.762 144 K HN 0.455 nan 8.250 nan 0.000 0.472 145 Y N -0.130 120.129 120.300 -0.069 0.000 2.301 145 Y HA 0.038 4.589 4.550 0.000 0.000 0.295 145 Y C 1.363 177.302 175.900 0.065 0.000 1.126 145 Y CA 0.076 58.173 58.100 -0.005 0.000 1.154 145 Y CB -0.632 37.828 38.460 -0.000 0.000 1.075 145 Y HN 0.151 nan 8.280 nan 0.000 0.534 146 H N 0.000 119.146 119.070 0.126 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 146 H CB 0.000 29.679 29.762 -0.139 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496