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 2zlt_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKY 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 0.000 176.069 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 2 Q N 2.998 122.775 119.800 -0.038 0.000 2.462 2 Q HA 0.811 5.132 4.340 -0.032 0.000 0.247 2 Q C -1.033 174.942 176.000 -0.042 0.000 1.044 2 Q CA -0.319 55.463 55.803 -0.036 0.000 0.803 2 Q CB 1.195 29.917 28.738 -0.027 0.000 1.190 2 Q HN 1.038 nan 8.270 nan 0.000 0.507 3 L N 1.659 122.852 121.223 -0.051 0.000 2.325 3 L HA 0.621 4.942 4.340 -0.032 0.000 0.278 3 L C 1.162 178.005 176.870 -0.045 0.000 1.023 3 L CA -0.977 53.830 54.840 -0.055 0.000 0.811 3 L CB 2.131 44.143 42.059 -0.078 0.000 1.249 3 L HN 0.774 nan 8.230 nan 0.000 0.431 4 S N 1.214 116.890 115.700 -0.039 0.000 2.553 4 S HA -0.008 4.442 4.470 -0.032 0.000 0.271 4 S C 1.355 175.934 174.600 -0.035 0.000 1.362 4 S CA 0.016 58.196 58.200 -0.033 0.000 1.010 4 S CB 0.769 63.952 63.200 -0.029 0.000 0.865 4 S HN 0.830 nan 8.310 nan 0.000 0.543 5 G N 0.503 109.286 108.800 -0.028 0.000 2.422 5 G HA2 -0.132 3.808 3.960 -0.032 0.000 0.218 5 G HA3 -0.132 3.808 3.960 -0.032 0.000 0.218 5 G C 1.342 176.226 174.900 -0.026 0.000 1.146 5 G CA 0.521 45.605 45.100 -0.027 0.000 0.769 5 G HN 0.796 nan 8.290 nan 0.000 0.547 6 E N 0.634 120.819 120.200 -0.024 0.000 2.072 6 E HA -0.096 4.235 4.350 -0.032 0.000 0.191 6 E C 2.367 178.949 176.600 -0.029 0.000 0.985 6 E CA 0.832 57.218 56.400 -0.022 0.000 0.801 6 E CB -0.150 29.538 29.700 -0.020 0.000 0.750 6 E HN 0.594 nan 8.360 nan 0.000 0.452 7 E N 0.826 121.002 120.200 -0.039 0.000 2.047 7 E HA -0.136 4.194 4.350 -0.032 0.000 0.191 7 E C 2.147 178.705 176.600 -0.070 0.000 0.987 7 E CA 0.757 57.124 56.400 -0.055 0.000 0.799 7 E CB 0.037 29.700 29.700 -0.062 0.000 0.752 7 E HN 0.111 nan 8.360 nan 0.000 0.449 8 K N 0.397 120.756 120.400 -0.069 0.000 2.063 8 K HA -0.159 4.141 4.320 -0.032 0.000 0.208 8 K C 2.198 178.765 176.600 -0.054 0.000 1.048 8 K CA 1.133 57.373 56.287 -0.078 0.000 0.928 8 K CB -0.196 32.265 32.500 -0.065 0.000 0.713 8 K HN 0.051 nan 8.250 nan 0.000 0.442 9 A N 1.419 124.220 122.820 -0.031 0.000 1.902 9 A HA -0.103 4.198 4.320 -0.032 0.000 0.217 9 A C 2.363 179.950 177.584 0.005 0.000 1.181 9 A CA 1.881 53.913 52.037 -0.008 0.000 0.623 9 A CB -0.524 18.474 19.000 -0.005 0.000 0.818 9 A HN 0.349 nan 8.150 nan 0.000 0.443 10 A N -0.707 122.111 122.820 -0.004 0.000 1.930 10 A HA 0.080 4.381 4.320 -0.032 0.000 0.217 10 A C 2.209 179.824 177.584 0.052 0.000 1.175 10 A CA 1.557 53.603 52.037 0.015 0.000 0.627 10 A CB -0.777 18.223 19.000 0.000 0.000 0.815 10 A HN 0.335 nan 8.150 nan 0.000 0.443 11 V N 0.166 120.079 119.914 -0.001 0.000 2.295 11 V HA -0.261 3.839 4.120 -0.032 0.000 0.246 11 V C 2.574 178.729 176.094 0.102 0.000 1.049 11 V CA 2.034 64.317 62.300 -0.028 0.000 1.024 11 V CB -0.732 30.901 31.823 -0.317 0.000 0.648 11 V HN 0.581 nan 8.190 nan 0.000 0.447 12 L N -0.032 121.215 121.223 0.040 0.000 2.046 12 L HA -0.161 4.160 4.340 -0.032 0.000 0.208 12 L C 2.703 179.673 176.870 0.165 0.000 1.077 12 L CA 1.551 56.449 54.840 0.096 0.000 0.747 12 L CB -0.783 41.315 42.059 0.065 0.000 0.896 12 L HN 0.367 nan 8.230 nan 0.000 0.432 13 A N -0.160 122.727 122.820 0.111 0.000 1.933 13 A HA -0.216 4.085 4.320 -0.032 0.000 0.218 13 A C 2.208 179.837 177.584 0.075 0.000 1.175 13 A CA 1.579 53.669 52.037 0.088 0.000 0.628 13 A CB -0.614 18.416 19.000 0.051 0.000 0.814 13 A HN 0.323 nan 8.150 nan 0.000 0.444 14 L N -1.350 119.922 121.223 0.081 0.000 2.093 14 L HA -0.093 4.228 4.340 -0.032 0.000 0.208 14 L C 2.239 179.098 176.870 -0.018 0.000 1.085 14 L CA 1.582 56.384 54.840 -0.063 0.000 0.755 14 L CB -0.520 41.509 42.059 -0.050 0.000 0.904 14 L HN 0.673 nan 8.230 nan 0.000 0.435 15 W N 0.404 121.720 121.300 0.027 0.000 2.392 15 W HA -0.220 4.420 4.660 -0.034 0.000 0.279 15 W C 1.721 178.286 176.519 0.077 0.000 1.225 15 W CA 1.482 58.860 57.345 0.056 0.000 1.233 15 W CB -0.042 29.443 29.460 0.043 0.000 1.122 15 W HN 0.295 nan 8.180 nan 0.000 0.561 16 D N 0.043 120.548 120.400 0.176 0.000 2.221 16 D HA -0.162 4.459 4.640 -0.032 0.000 0.204 16 D C 1.600 177.919 176.300 0.032 0.000 0.982 16 D CA 1.475 55.546 54.000 0.118 0.000 0.857 16 D CB -0.117 40.749 40.800 0.111 0.000 0.934 16 D HN 0.265 nan 8.370 nan 0.000 0.475 17 K N -0.293 120.106 120.400 -0.002 0.000 2.374 17 K HA 0.144 4.444 4.320 -0.032 0.000 0.196 17 K C 0.027 176.670 176.600 0.072 0.000 1.023 17 K CA -0.093 56.236 56.287 0.070 0.000 1.103 17 K CB 1.454 34.060 32.500 0.178 0.000 0.848 17 K HN -0.092 nan 8.250 nan 0.000 0.528 18 V N 3.178 122.981 119.914 -0.185 0.000 2.427 18 V HA 0.018 4.118 4.120 -0.032 0.000 0.268 18 V C 0.063 175.965 176.094 -0.319 0.000 1.046 18 V CA -0.738 61.340 62.300 -0.370 0.000 0.970 18 V CB 0.643 31.821 31.823 -1.075 0.000 1.001 18 V HN 0.244 nan 8.190 nan 0.000 0.476 19 N N 4.535 123.091 118.700 -0.241 0.000 2.415 19 N HA 0.104 4.824 4.740 -0.032 0.000 0.246 19 N C 1.040 176.438 175.510 -0.186 0.000 1.078 19 N CA 0.014 52.960 53.050 -0.174 0.000 0.942 19 N CB 0.939 39.339 38.487 -0.144 0.000 1.140 19 N HN 0.676 nan 8.380 nan 0.000 0.501 20 E N 2.042 122.176 120.200 -0.110 0.000 2.153 20 E HA -0.221 4.110 4.350 -0.032 0.000 0.194 20 E C 1.056 177.643 176.600 -0.022 0.000 0.988 20 E CA 0.897 57.276 56.400 -0.035 0.000 0.811 20 E CB 0.284 30.059 29.700 0.125 0.000 0.746 20 E HN 0.762 nan 8.360 nan 0.000 0.466 21 E N 1.413 121.595 120.200 -0.030 0.000 2.028 21 E HA -0.219 4.111 4.350 -0.032 0.000 0.191 21 E C 1.842 178.411 176.600 -0.052 0.000 0.988 21 E CA 1.093 57.477 56.400 -0.027 0.000 0.799 21 E CB 0.112 29.799 29.700 -0.023 0.000 0.755 21 E HN 0.217 nan 8.360 nan 0.000 0.447 22 E N -0.010 120.140 120.200 -0.083 0.000 2.031 22 E HA -0.167 4.164 4.350 -0.032 0.000 0.193 22 E C 2.266 178.779 176.600 -0.144 0.000 0.994 22 E CA 1.433 57.778 56.400 -0.092 0.000 0.800 22 E CB 0.055 29.697 29.700 -0.097 0.000 0.752 22 E HN 0.147 nan 8.360 nan 0.000 0.447 23 V N 0.780 120.532 119.914 -0.269 0.000 2.295 23 V HA -0.219 3.881 4.120 -0.032 0.000 0.246 23 V C 2.307 178.315 176.094 -0.142 0.000 1.049 23 V CA 2.057 64.167 62.300 -0.317 0.000 1.024 23 V CB -0.985 30.587 31.823 -0.418 0.000 0.648 23 V HN 0.433 nan 8.190 nan 0.000 0.447 24 G N -0.092 108.660 108.800 -0.080 0.000 2.421 24 G HA2 -0.148 3.793 3.960 -0.032 0.000 0.216 24 G HA3 -0.148 3.793 3.960 -0.032 0.000 0.216 24 G C 1.657 176.558 174.900 0.002 0.000 1.171 24 G CA 0.926 46.022 45.100 -0.007 0.000 0.775 24 G HN 0.582 nan 8.290 nan 0.000 0.543 25 G N 0.386 109.180 108.800 -0.009 0.000 2.440 25 G HA2 -0.226 3.715 3.960 -0.032 0.000 0.218 25 G HA3 -0.226 3.715 3.960 -0.032 0.000 0.218 25 G C 1.572 176.470 174.900 -0.004 0.000 1.154 25 G CA 1.279 46.379 45.100 -0.001 0.000 0.767 25 G HN 0.539 nan 8.290 nan 0.000 0.552 26 E N 0.386 120.578 120.200 -0.012 0.000 2.072 26 E HA -0.008 4.323 4.350 -0.032 0.000 0.191 26 E C 2.806 179.402 176.600 -0.006 0.000 0.985 26 E CA 0.923 57.322 56.400 -0.002 0.000 0.801 26 E CB -0.237 29.481 29.700 0.031 0.000 0.750 26 E HN 0.332 nan 8.360 nan 0.000 0.452 27 A N 1.599 124.411 122.820 -0.013 0.000 1.877 27 A HA -0.179 4.122 4.320 -0.032 0.000 0.216 27 A C 2.245 179.845 177.584 0.026 0.000 1.186 27 A CA 1.258 53.295 52.037 -0.000 0.000 0.620 27 A CB -0.800 18.192 19.000 -0.015 0.000 0.822 27 A HN 0.436 nan 8.150 nan 0.000 0.443 28 L N -0.715 120.525 121.223 0.030 0.000 2.056 28 L HA -0.089 4.231 4.340 -0.032 0.000 0.207 28 L C 2.580 179.441 176.870 -0.015 0.000 1.078 28 L CA 1.531 56.385 54.840 0.022 0.000 0.749 28 L CB -0.802 41.275 42.059 0.030 0.000 0.901 28 L HN 0.462 nan 8.230 nan 0.000 0.433 29 G N -0.302 108.491 108.800 -0.012 0.000 2.476 29 G HA2 -0.304 3.637 3.960 -0.032 0.000 0.218 29 G HA3 -0.304 3.637 3.960 -0.032 0.000 0.218 29 G C 1.626 176.508 174.900 -0.029 0.000 1.164 29 G CA 0.766 45.853 45.100 -0.021 0.000 0.768 29 G HN 0.338 nan 8.290 nan 0.000 0.560 30 R N -0.557 119.929 120.500 -0.023 0.000 2.096 30 R HA 0.011 4.332 4.340 -0.032 0.000 0.235 30 R C 2.533 178.808 176.300 -0.042 0.000 1.127 30 R CA 1.082 57.158 56.100 -0.041 0.000 0.968 30 R CB -0.513 29.769 30.300 -0.030 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 1.106 122.342 121.223 0.022 0.000 2.012 31 L HA -0.187 4.134 4.340 -0.032 0.000 0.210 31 L C 1.927 178.804 176.870 0.012 0.000 1.073 31 L CA 1.714 56.613 54.840 0.098 0.000 0.748 31 L CB -0.242 41.889 42.059 0.121 0.000 0.891 31 L HN 0.143 nan 8.230 nan 0.000 0.431 32 L N -1.918 119.288 121.223 -0.029 0.000 2.141 32 L HA -0.158 4.162 4.340 -0.032 0.000 0.209 32 L C 2.292 179.116 176.870 -0.077 0.000 1.094 32 L CA 0.658 55.472 54.840 -0.044 0.000 0.763 32 L CB -0.455 41.579 42.059 -0.041 0.000 0.908 32 L HN 0.134 nan 8.230 nan 0.000 0.437 33 V N -1.173 118.685 119.914 -0.094 0.000 2.346 33 V HA -0.155 3.946 4.120 -0.032 0.000 0.244 33 V C 2.247 178.224 176.094 -0.194 0.000 1.037 33 V CA 1.158 63.392 62.300 -0.111 0.000 1.029 33 V CB 0.189 31.958 31.823 -0.090 0.000 0.663 33 V HN 0.154 nan 8.190 nan 0.000 0.454 34 V N -1.429 118.297 119.914 -0.314 0.000 2.591 34 V HA -0.085 4.016 4.120 -0.032 0.000 0.249 34 V C 0.646 176.243 176.094 -0.828 0.000 1.053 34 V CA 1.188 63.138 62.300 -0.583 0.000 1.068 34 V CB -0.550 30.812 31.823 -0.768 0.000 0.689 34 V HN 0.607 nan 8.190 nan 0.000 0.462 35 Y N -0.108 119.985 120.300 -0.345 0.000 2.748 35 Y HA 0.410 4.954 4.550 -0.010 0.000 0.359 35 Y C -1.920 173.463 175.900 -0.862 0.000 1.030 35 Y CA -3.044 54.550 58.100 -0.844 0.000 1.169 35 Y CB 0.467 38.304 38.460 -1.038 0.000 1.127 35 Y HN 0.153 nan 8.280 nan 0.000 0.644 36 P HA -0.141 nan 4.420 nan 0.000 0.226 36 P C 1.288 178.594 177.300 0.010 0.000 1.153 36 P CA 1.137 64.178 63.100 -0.099 0.000 0.777 36 P CB -0.071 31.640 31.700 0.018 0.000 0.794 37 W N 0.994 122.385 121.300 0.151 0.000 2.392 37 W HA -0.145 4.495 4.660 -0.034 0.000 0.279 37 W C 1.585 178.226 176.519 0.203 0.000 1.225 37 W CA 1.722 59.148 57.345 0.135 0.000 1.233 37 W CB -2.543 26.988 29.460 0.118 0.000 1.122 37 W HN -0.042 nan 8.180 nan 0.000 0.561 38 T N -1.403 113.078 114.554 -0.122 0.000 2.929 38 T HA -0.217 4.114 4.350 -0.032 0.000 0.271 38 T C 1.549 176.482 174.700 0.387 0.000 1.085 38 T CA 1.633 63.866 62.100 0.222 0.000 1.125 38 T CB -0.648 68.275 68.868 0.091 0.000 0.874 38 T HN 0.499 nan 8.240 nan 0.000 0.494 39 Q N 0.406 120.338 119.800 0.221 0.000 2.291 39 Q HA -0.034 4.287 4.340 -0.032 0.000 0.206 39 Q C 2.493 178.585 176.000 0.155 0.000 0.976 39 Q CA 0.893 56.827 55.803 0.217 0.000 0.875 39 Q CB -0.277 28.530 28.738 0.114 0.000 0.927 39 Q HN 0.554 nan 8.270 nan 0.000 0.450 40 R N 0.247 120.788 120.500 0.068 0.000 2.117 40 R HA -0.168 4.153 4.340 -0.032 0.000 0.243 40 R C 1.391 177.510 176.300 -0.302 0.000 1.143 40 R CA 1.395 57.407 56.100 -0.147 0.000 0.968 40 R CB -0.092 30.035 30.300 -0.288 0.000 0.863 40 R HN 0.244 nan 8.270 nan 0.000 0.444 41 F N -1.282 118.566 119.950 -0.169 0.000 2.661 41 F HA 0.018 4.523 4.527 -0.036 0.000 0.298 41 F C 0.705 176.041 175.800 -0.772 0.000 1.137 41 F CA 0.528 58.242 58.000 -0.478 0.000 1.454 41 F CB 0.283 38.879 39.000 -0.673 0.000 1.103 41 F HN -0.061 nan 8.300 nan 0.000 0.577 42 F N -0.924 118.947 119.950 -0.132 0.000 2.850 42 F HA 0.205 4.710 4.527 -0.036 0.000 0.329 42 F C 1.175 176.788 175.800 -0.313 0.000 1.182 42 F CA -0.576 57.125 58.000 -0.498 0.000 1.270 42 F CB -0.265 38.312 39.000 -0.706 0.000 0.979 42 F HN -0.181 nan 8.300 nan 0.000 0.506 43 D N 0.381 120.754 120.400 -0.045 0.000 2.182 43 D HA -0.163 4.458 4.640 -0.032 0.000 0.201 43 D C 2.303 178.655 176.300 0.086 0.000 0.986 43 D CA 1.784 55.797 54.000 0.022 0.000 0.847 43 D CB 0.028 40.823 40.800 -0.009 0.000 0.942 43 D HN 0.308 nan 8.370 nan 0.000 0.467 44 S N -0.770 114.992 115.700 0.102 0.000 2.555 44 S HA -0.028 4.423 4.470 -0.032 0.000 0.230 44 S C 1.819 176.660 174.600 0.402 0.000 0.978 44 S CA 0.066 58.390 58.200 0.206 0.000 0.934 44 S CB -0.839 62.477 63.200 0.193 0.000 0.766 44 S HN 0.298 nan 8.310 nan 0.000 0.533 45 F N 2.240 122.250 119.950 0.100 0.000 2.748 45 F HA 0.256 4.765 4.527 -0.030 0.000 0.299 45 F C 2.071 177.906 175.800 0.057 0.000 1.154 45 F CA -0.102 57.948 58.000 0.083 0.000 1.446 45 F CB -0.211 38.847 39.000 0.098 0.000 1.112 45 F HN 0.565 nan 8.300 nan 0.000 0.584 46 G N 0.786 109.728 108.800 0.237 0.000 2.520 46 G HA2 -0.327 3.613 3.960 -0.032 0.000 0.248 46 G HA3 -0.327 3.613 3.960 -0.032 0.000 0.248 46 G C -0.691 174.280 174.900 0.118 0.000 1.161 46 G CA -0.172 45.011 45.100 0.137 0.000 0.946 46 G HN 0.209 nan 8.290 nan 0.000 0.565 47 D N 1.633 122.085 120.400 0.087 0.000 2.349 47 D HA 0.382 5.002 4.640 -0.032 0.000 0.266 47 D C 1.112 177.457 176.300 0.074 0.000 1.293 47 D CA 0.238 54.278 54.000 0.066 0.000 0.926 47 D CB -0.175 40.653 40.800 0.046 0.000 1.090 47 D HN 0.472 nan 8.370 nan 0.000 0.502 48 L N 3.100 124.365 121.223 0.071 0.000 3.218 48 L HA 0.144 4.465 4.340 -0.032 0.000 0.279 48 L C 1.694 178.589 176.870 0.042 0.000 1.287 48 L CA -0.336 54.542 54.840 0.063 0.000 1.024 48 L CB 0.279 42.387 42.059 0.082 0.000 1.409 48 L HN 0.212 nan 8.230 nan 0.000 0.580 49 S N 1.184 116.904 115.700 0.034 0.000 2.343 49 S HA -0.099 4.352 4.470 -0.032 0.000 0.219 49 S C 0.676 175.286 174.600 0.016 0.000 1.033 49 S CA 1.628 59.843 58.200 0.025 0.000 1.014 49 S CB -0.275 62.939 63.200 0.022 0.000 0.915 49 S HN 0.751 nan 8.310 nan 0.000 0.435 50 N N -0.197 118.510 118.700 0.011 0.000 2.380 50 N HA 0.448 5.168 4.740 -0.032 0.000 0.290 50 N C -2.889 172.619 175.510 -0.003 0.000 1.236 50 N CA -2.009 51.043 53.050 0.002 0.000 0.780 50 N CB 0.625 39.113 38.487 0.002 0.000 1.438 50 N HN -0.282 nan 8.380 nan 0.000 0.491 51 P HA -0.099 nan 4.420 nan 0.000 0.216 51 P C 1.337 178.629 177.300 -0.013 0.000 1.153 51 P CA 1.994 65.083 63.100 -0.018 0.000 0.858 51 P CB -0.157 31.528 31.700 -0.026 0.000 0.789 52 G N -0.036 108.758 108.800 -0.010 0.000 2.421 52 G HA2 -0.258 3.682 3.960 -0.032 0.000 0.216 52 G HA3 -0.258 3.682 3.960 -0.032 0.000 0.216 52 G C 1.668 176.566 174.900 -0.003 0.000 1.171 52 G CA 0.998 46.093 45.100 -0.008 0.000 0.775 52 G HN 0.352 nan 8.290 nan 0.000 0.543 53 A N -0.106 122.716 122.820 0.003 0.000 1.930 53 A HA 0.145 4.446 4.320 -0.032 0.000 0.217 53 A C 2.597 180.191 177.584 0.017 0.000 1.175 53 A CA 1.738 53.782 52.037 0.012 0.000 0.627 53 A CB -0.465 18.546 19.000 0.018 0.000 0.815 53 A HN 0.251 nan 8.150 nan 0.000 0.443 54 V N 0.026 119.949 119.914 0.014 0.000 2.270 54 V HA -0.241 3.860 4.120 -0.032 0.000 0.245 54 V C 2.621 178.720 176.094 0.008 0.000 1.043 54 V CA 1.936 64.246 62.300 0.018 0.000 1.014 54 V CB -0.629 31.198 31.823 0.006 0.000 0.645 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.553 120.151 119.600 -0.003 0.000 2.296 55 M HA -0.011 4.449 4.480 -0.032 0.000 0.265 55 M C 2.008 178.303 176.300 -0.009 0.000 1.064 55 M CA 1.766 57.061 55.300 -0.009 0.000 1.109 55 M CB -1.527 31.063 32.600 -0.016 0.000 1.396 55 M HN 0.442 nan 8.290 nan 0.000 0.430 56 G N 0.062 108.858 108.800 -0.007 0.000 3.088 56 G HA2 -0.055 3.885 3.960 -0.032 0.000 0.217 56 G HA3 -0.055 3.885 3.960 -0.032 0.000 0.217 56 G C 0.515 175.409 174.900 -0.010 0.000 1.159 56 G CA -0.280 44.814 45.100 -0.010 0.000 0.760 56 G HN 0.378 nan 8.290 nan 0.000 0.550 57 N N 1.181 119.878 118.700 -0.005 0.000 2.442 57 N HA 0.152 4.873 4.740 -0.032 0.000 0.265 57 N C -1.619 173.865 175.510 -0.043 0.000 1.138 57 N CA -1.516 51.527 53.050 -0.012 0.000 0.956 57 N CB 2.206 40.705 38.487 0.020 0.000 1.067 57 N HN -0.134 nan 8.380 nan 0.000 0.474 58 P HA -0.066 nan 4.420 nan 0.000 0.220 58 P C 0.947 178.164 177.300 -0.139 0.000 1.148 58 P CA 1.092 64.145 63.100 -0.079 0.000 0.803 58 P CB 0.432 32.090 31.700 -0.069 0.000 0.782 59 K N -0.538 119.714 120.400 -0.246 0.000 2.103 59 K HA 0.008 4.308 4.320 -0.032 0.000 0.204 59 K C 2.012 178.332 176.600 -0.466 0.000 1.052 59 K CA 0.793 56.764 56.287 -0.528 0.000 0.945 59 K CB -1.088 30.802 32.500 -1.015 0.000 0.722 59 K HN 0.091 nan 8.250 nan 0.000 0.443 60 V N 2.030 121.831 119.914 -0.188 0.000 2.295 60 V HA -0.257 3.844 4.120 -0.032 0.000 0.246 60 V C 2.226 178.340 176.094 0.033 0.000 1.049 60 V CA 1.765 64.091 62.300 0.044 0.000 1.024 60 V CB -0.377 31.485 31.823 0.065 0.000 0.648 60 V HN 0.328 nan 8.190 nan 0.000 0.447 61 K N 0.324 120.716 120.400 -0.013 0.000 2.026 61 K HA -0.128 4.173 4.320 -0.032 0.000 0.208 61 K C 2.316 178.920 176.600 0.007 0.000 1.048 61 K CA 1.538 57.822 56.287 -0.004 0.000 0.929 61 K CB -0.465 32.023 32.500 -0.020 0.000 0.713 61 K HN 0.468 nan 8.250 nan 0.000 0.439 62 A N 0.928 123.740 122.820 -0.013 0.000 1.902 62 A HA -0.222 4.079 4.320 -0.032 0.000 0.217 62 A C 1.996 179.625 177.584 0.076 0.000 1.181 62 A CA 1.833 53.874 52.037 0.007 0.000 0.623 62 A CB -0.733 18.249 19.000 -0.029 0.000 0.818 62 A HN 0.380 nan 8.150 nan 0.000 0.443 63 H N -0.498 118.589 119.070 0.028 0.000 2.389 63 H HA 0.036 4.572 4.556 -0.034 0.000 0.299 63 H C 2.163 177.582 175.328 0.152 0.000 1.081 63 H CA 1.650 57.789 56.048 0.151 0.000 1.345 63 H CB -0.502 29.456 29.762 0.328 0.000 1.393 63 H HN 0.346 nan 8.280 nan 0.000 0.520 64 G N 0.520 109.378 108.800 0.096 0.000 2.440 64 G HA2 -0.350 3.590 3.960 -0.032 0.000 0.218 64 G HA3 -0.350 3.590 3.960 -0.032 0.000 0.218 64 G C 1.706 176.630 174.900 0.039 0.000 1.154 64 G CA 0.894 46.023 45.100 0.049 0.000 0.767 64 G HN 0.451 nan 8.290 nan 0.000 0.552 65 K N 0.383 120.805 120.400 0.036 0.000 2.063 65 K HA -0.149 4.152 4.320 -0.032 0.000 0.208 65 K C 2.479 179.130 176.600 0.084 0.000 1.048 65 K CA 1.336 57.654 56.287 0.052 0.000 0.928 65 K CB -0.024 32.492 32.500 0.026 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.442 66 K N 0.449 120.868 120.400 0.031 0.000 2.097 66 K HA -0.084 4.217 4.320 -0.032 0.000 0.206 66 K C 2.166 178.823 176.600 0.095 0.000 1.049 66 K CA 0.994 57.311 56.287 0.049 0.000 0.933 66 K CB -0.630 31.870 32.500 -0.001 0.000 0.717 66 K HN 0.067 nan 8.250 nan 0.000 0.442 67 V N 1.928 121.855 119.914 0.020 0.000 2.343 67 V HA -0.188 3.912 4.120 -0.032 0.000 0.247 67 V C 2.417 178.716 176.094 0.341 0.000 1.051 67 V CA 1.261 63.643 62.300 0.137 0.000 1.036 67 V CB -0.371 31.522 31.823 0.116 0.000 0.654 67 V HN 0.189 nan 8.190 nan 0.000 0.451 68 L N -0.542 120.874 121.223 0.321 0.000 2.141 68 L HA -0.159 4.162 4.340 -0.032 0.000 0.209 68 L C 2.435 179.602 176.870 0.495 0.000 1.094 68 L CA 2.120 57.218 54.840 0.431 0.000 0.763 68 L CB -1.311 40.908 42.059 0.266 0.000 0.908 68 L HN 0.490 nan 8.230 nan 0.000 0.437 69 H N -0.907 118.329 119.070 0.276 0.000 2.353 69 H HA -0.148 4.389 4.556 -0.033 0.000 0.300 69 H C 2.548 178.003 175.328 0.212 0.000 1.090 69 H CA 1.961 58.155 56.048 0.244 0.000 1.327 69 H CB 0.260 30.111 29.762 0.148 0.000 1.383 69 H HN 0.207 nan 8.280 nan 0.000 0.508 70 S N -1.072 114.756 115.700 0.213 0.000 2.368 70 S HA -0.146 4.305 4.470 -0.032 0.000 0.224 70 S C 2.058 176.727 174.600 0.114 0.000 1.029 70 S CA 1.138 59.388 58.200 0.083 0.000 0.988 70 S CB -0.622 62.649 63.200 0.118 0.000 0.838 70 S HN 0.443 nan 8.310 nan 0.000 0.462 71 F N 1.912 121.960 119.950 0.163 0.000 2.091 71 F HA -0.016 4.488 4.527 -0.038 0.000 0.299 71 F C 2.638 178.323 175.800 -0.192 0.000 1.103 71 F CA 1.381 59.434 58.000 0.089 0.000 1.228 71 F CB -0.907 38.176 39.000 0.137 0.000 0.984 71 F HN 0.390 nan 8.300 nan 0.000 0.477 72 G N -0.630 108.190 108.800 0.033 0.000 2.469 72 G HA2 -0.260 3.681 3.960 -0.032 0.000 0.219 72 G HA3 -0.260 3.681 3.960 -0.032 0.000 0.219 72 G C 1.596 176.362 174.900 -0.224 0.000 1.150 72 G CA 0.921 45.840 45.100 -0.302 0.000 0.763 72 G HN 0.252 nan 8.290 nan 0.000 0.561 73 E N 0.510 120.643 120.200 -0.111 0.000 2.085 73 E HA -0.111 4.220 4.350 -0.032 0.000 0.194 73 E C 2.792 179.399 176.600 0.012 0.000 0.994 73 E CA 1.129 57.506 56.400 -0.038 0.000 0.801 73 E CB -0.610 28.953 29.700 -0.228 0.000 0.743 73 E HN 0.397 nan 8.360 nan 0.000 0.453 74 G N 0.800 109.570 108.800 -0.049 0.000 2.402 74 G HA2 -0.196 3.744 3.960 -0.032 0.000 0.216 74 G HA3 -0.196 3.744 3.960 -0.032 0.000 0.216 74 G C 1.817 176.681 174.900 -0.059 0.000 1.162 74 G CA 0.741 45.892 45.100 0.086 0.000 0.777 74 G HN 0.173 nan 8.290 nan 0.000 0.539 75 V N 0.401 120.143 119.914 -0.286 0.000 2.490 75 V HA -0.156 3.945 4.120 -0.032 0.000 0.250 75 V C 2.153 177.962 176.094 -0.476 0.000 1.061 75 V CA 1.904 63.907 62.300 -0.496 0.000 1.064 75 V CB -0.641 30.610 31.823 -0.954 0.000 0.670 75 V HN 0.550 nan 8.190 nan 0.000 0.461 76 H N -1.830 117.106 119.070 -0.223 0.000 2.539 76 H HA 0.177 4.715 4.556 -0.031 0.000 0.267 76 H C 0.616 175.624 175.328 -0.532 0.000 0.982 76 H CA 0.390 56.256 56.048 -0.303 0.000 1.146 76 H CB 0.152 29.744 29.762 -0.283 0.000 1.382 76 H HN 0.469 nan 8.280 nan 0.000 0.577 77 H N 0.187 119.228 119.070 -0.048 0.000 2.779 77 H HA 0.108 4.644 4.556 -0.033 0.000 0.230 77 H C 0.809 176.105 175.328 -0.054 0.000 1.365 77 H CA -0.006 56.011 56.048 -0.051 0.000 1.086 77 H CB 0.483 30.199 29.762 -0.077 0.000 2.038 77 H HN 0.295 nan 8.280 nan 0.000 0.558 78 L N -0.087 121.127 121.223 -0.014 0.000 2.353 78 L HA -0.128 4.193 4.340 -0.032 0.000 0.220 78 L C 1.368 178.228 176.870 -0.015 0.000 1.133 78 L CA 1.060 55.882 54.840 -0.030 0.000 0.798 78 L CB 0.105 42.118 42.059 -0.077 0.000 0.922 78 L HN 0.183 nan 8.230 nan 0.000 0.445 79 D N -0.905 119.492 120.400 -0.006 0.000 2.323 79 D HA -0.080 4.541 4.640 -0.032 0.000 0.209 79 D C 1.043 177.344 176.300 0.002 0.000 0.973 79 D CA 0.796 54.792 54.000 -0.006 0.000 0.874 79 D CB 0.043 40.837 40.800 -0.009 0.000 0.930 79 D HN 0.327 nan 8.370 nan 0.000 0.521 80 N N 0.736 119.449 118.700 0.022 0.000 2.610 80 N HA 0.012 4.733 4.740 -0.032 0.000 0.307 80 N C 0.710 176.225 175.510 0.008 0.000 1.813 80 N CA -0.249 52.804 53.050 0.006 0.000 0.901 80 N CB 0.342 38.833 38.487 0.007 0.000 1.354 80 N HN -0.196 nan 8.380 nan 0.000 0.491 81 L N 1.143 122.384 121.223 0.031 0.000 2.012 81 L HA -0.120 4.201 4.340 -0.032 0.000 0.210 81 L C 2.167 179.106 176.870 0.115 0.000 1.073 81 L CA 1.796 56.701 54.840 0.109 0.000 0.748 81 L CB -0.787 41.308 42.059 0.061 0.000 0.891 81 L HN 0.222 nan 8.230 nan 0.000 0.431 82 K N -0.407 119.983 120.400 -0.016 0.000 2.032 82 K HA -0.113 4.187 4.320 -0.032 0.000 0.209 82 K C 2.047 178.604 176.600 -0.072 0.000 1.048 82 K CA 1.384 57.609 56.287 -0.104 0.000 0.927 82 K CB -1.125 31.215 32.500 -0.267 0.000 0.712 82 K HN 0.402 nan 8.250 nan 0.000 0.441 83 G N -0.702 108.054 108.800 -0.074 0.000 2.402 83 G HA2 -0.216 3.724 3.960 -0.032 0.000 0.216 83 G HA3 -0.216 3.724 3.960 -0.032 0.000 0.216 83 G C 1.487 176.313 174.900 -0.123 0.000 1.162 83 G CA 1.349 46.400 45.100 -0.082 0.000 0.777 83 G HN 0.299 nan 8.290 nan 0.000 0.539 84 T N 0.703 115.154 114.554 -0.171 0.000 2.788 84 T HA -0.060 4.271 4.350 -0.032 0.000 0.268 84 T C 1.564 175.963 174.700 -0.502 0.000 1.044 84 T CA 0.889 62.756 62.100 -0.387 0.000 1.139 84 T CB -0.259 68.314 68.868 -0.492 0.000 0.867 84 T HN 0.281 nan 8.240 nan 0.000 0.454 85 F N 0.301 120.168 119.950 -0.138 0.000 2.653 85 F HA 0.525 5.038 4.527 -0.024 0.000 0.304 85 F C 2.013 177.766 175.800 -0.079 0.000 1.092 85 F CA -0.548 57.374 58.000 -0.131 0.000 1.279 85 F CB -0.229 38.660 39.000 -0.186 0.000 1.044 85 F HN 0.063 nan 8.300 nan 0.000 0.564 86 A N 0.645 123.494 122.820 0.048 0.000 1.883 86 A HA -0.166 4.134 4.320 -0.032 0.000 0.217 86 A C 2.477 180.096 177.584 0.059 0.000 1.186 86 A CA 2.093 54.163 52.037 0.054 0.000 0.624 86 A CB -1.055 17.954 19.000 0.016 0.000 0.822 86 A HN 0.324 nan 8.150 nan 0.000 0.444 87 A N -0.538 122.297 122.820 0.025 0.000 1.898 87 A HA -0.008 4.293 4.320 -0.032 0.000 0.216 87 A C 2.178 179.802 177.584 0.066 0.000 1.181 87 A CA 1.475 53.527 52.037 0.026 0.000 0.620 87 A CB -0.600 18.397 19.000 -0.005 0.000 0.819 87 A HN 0.469 nan 8.150 nan 0.000 0.442 88 L N -0.663 120.624 121.223 0.107 0.000 2.141 88 L HA -0.139 4.181 4.340 -0.032 0.000 0.209 88 L C 2.900 179.967 176.870 0.329 0.000 1.094 88 L CA 1.312 56.288 54.840 0.228 0.000 0.763 88 L CB -0.342 41.879 42.059 0.270 0.000 0.908 88 L HN 0.512 nan 8.230 nan 0.000 0.437 89 S N -0.015 115.805 115.700 0.200 0.000 2.356 89 S HA -0.269 4.181 4.470 -0.032 0.000 0.223 89 S C 1.959 176.655 174.600 0.160 0.000 1.032 89 S CA 1.810 60.134 58.200 0.206 0.000 1.005 89 S CB -0.141 63.174 63.200 0.191 0.000 0.867 89 S HN 0.575 nan 8.310 nan 0.000 0.449 90 E N 0.324 120.574 120.200 0.083 0.000 2.049 90 E HA -0.229 4.101 4.350 -0.032 0.000 0.198 90 E C 2.181 178.758 176.600 -0.037 0.000 1.007 90 E CA 1.704 58.104 56.400 0.000 0.000 0.809 90 E CB -0.544 29.159 29.700 0.005 0.000 0.749 90 E HN 0.504 nan 8.360 nan 0.000 0.450 91 L N 0.802 122.018 121.223 -0.011 0.000 2.012 91 L HA -0.201 4.120 4.340 -0.032 0.000 0.210 91 L C 2.147 178.929 176.870 -0.146 0.000 1.073 91 L CA 2.418 57.198 54.840 -0.100 0.000 0.748 91 L CB -0.683 41.292 42.059 -0.139 0.000 0.891 91 L HN 0.226 nan 8.230 nan 0.000 0.431 92 H N -2.017 117.072 119.070 0.031 0.000 2.389 92 H HA -0.132 4.406 4.556 -0.030 0.000 0.299 92 H C 2.361 177.713 175.328 0.040 0.000 1.081 92 H CA 1.706 57.830 56.048 0.127 0.000 1.345 92 H CB -0.566 29.399 29.762 0.338 0.000 1.393 92 H HN 0.580 nan 8.280 nan 0.000 0.520 93 C N 0.457 119.679 119.300 -0.130 0.000 2.543 93 C HA -0.082 4.358 4.460 -0.032 0.000 0.281 93 C C 2.250 176.958 174.990 -0.470 0.000 1.276 93 C CA 0.965 59.588 59.018 -0.658 0.000 1.700 93 C CB -0.446 26.579 27.740 -1.190 0.000 2.093 93 C HN 0.528 nan 8.230 nan 0.000 0.488 94 D N 0.254 120.441 120.400 -0.357 0.000 2.149 94 D HA -0.087 4.534 4.640 -0.032 0.000 0.201 94 D C 2.089 178.120 176.300 -0.450 0.000 0.972 94 D CA 1.418 55.233 54.000 -0.308 0.000 0.835 94 D CB -0.334 40.371 40.800 -0.157 0.000 0.966 94 D HN 0.605 nan 8.370 nan 0.000 0.476 95 K N 0.056 120.232 120.400 -0.373 0.000 2.244 95 K HA 0.154 4.454 4.320 -0.032 0.000 0.200 95 K C 1.866 178.302 176.600 -0.274 0.000 1.052 95 K CA 0.413 56.540 56.287 -0.266 0.000 0.980 95 K CB 0.130 32.546 32.500 -0.140 0.000 0.838 95 K HN 0.017 nan 8.250 nan 0.000 0.481 96 L N -0.260 120.808 121.223 -0.257 0.000 2.515 96 L HA 0.170 4.490 4.340 -0.032 0.000 0.223 96 L C -0.162 176.810 176.870 0.169 0.000 1.079 96 L CA -0.123 54.706 54.840 -0.019 0.000 0.857 96 L CB -0.225 41.818 42.059 -0.027 0.000 1.050 96 L HN 0.332 nan 8.230 nan 0.000 0.476 97 H N -0.254 118.906 119.070 0.150 0.000 2.677 97 H HA -0.103 4.432 4.556 -0.035 0.000 0.321 97 H C -0.269 175.237 175.328 0.297 0.000 1.171 97 H CA 0.072 56.233 56.048 0.188 0.000 1.139 97 H CB -1.996 27.853 29.762 0.145 0.000 1.515 97 H HN 0.056 nan 8.280 nan 0.000 0.423 98 V N 1.300 121.376 119.914 0.271 0.000 2.461 98 V HA 0.027 4.127 4.120 -0.032 0.000 0.275 98 V C 1.181 177.287 176.094 0.020 0.000 1.047 98 V CA -0.361 61.943 62.300 0.006 0.000 0.955 98 V CB 1.888 33.600 31.823 -0.185 0.000 0.988 98 V HN 0.353 nan 8.190 nan 0.000 0.471 99 D N 6.567 126.940 120.400 -0.046 0.000 2.425 99 D HA 0.084 4.704 4.640 -0.032 0.000 0.247 99 D C -1.594 174.342 176.300 -0.607 0.000 1.147 99 D CA -1.314 52.580 54.000 -0.178 0.000 0.879 99 D CB 2.090 42.843 40.800 -0.079 0.000 1.179 99 D HN 0.251 nan 8.370 nan 0.000 0.456 100 P HA -0.162 nan 4.420 nan 0.000 0.219 100 P C 0.972 177.900 177.300 -0.619 0.000 1.146 100 P CA 0.937 63.420 63.100 -1.029 0.000 0.808 100 P CB 0.260 31.565 31.700 -0.660 0.000 0.779 101 E N 0.352 120.330 120.200 -0.369 0.000 2.160 101 E HA -0.215 4.116 4.350 -0.032 0.000 0.195 101 E C 1.663 178.154 176.600 -0.182 0.000 0.991 101 E CA 1.494 57.773 56.400 -0.202 0.000 0.810 101 E CB -1.071 28.549 29.700 -0.133 0.000 0.742 101 E HN 0.178 nan 8.360 nan 0.000 0.466 102 N N -0.416 118.125 118.700 -0.265 0.000 2.381 102 N HA -0.111 4.610 4.740 -0.032 0.000 0.182 102 N C 1.223 176.701 175.510 -0.053 0.000 1.025 102 N CA 0.900 53.859 53.050 -0.151 0.000 0.888 102 N CB -0.225 38.191 38.487 -0.120 0.000 0.965 102 N HN 0.241 nan 8.380 nan 0.000 0.438 103 F N 1.569 121.469 119.950 -0.084 0.000 2.146 103 F HA 0.015 4.530 4.527 -0.020 0.000 0.298 103 F C 2.550 178.323 175.800 -0.045 0.000 1.096 103 F CA 0.408 58.352 58.000 -0.093 0.000 1.275 103 F CB -0.899 37.996 39.000 -0.176 0.000 1.008 103 F HN -0.008 nan 8.300 nan 0.000 0.480 104 R N 0.696 121.265 120.500 0.116 0.000 2.091 104 R HA -0.150 4.171 4.340 -0.032 0.000 0.238 104 R C 2.185 178.515 176.300 0.049 0.000 1.136 104 R CA 1.308 57.447 56.100 0.065 0.000 0.959 104 R CB -0.479 29.830 30.300 0.015 0.000 0.856 104 R HN 0.292 nan 8.270 nan 0.000 0.437 105 L N 0.423 121.639 121.223 -0.012 0.000 1.994 105 L HA -0.218 4.103 4.340 -0.032 0.000 0.208 105 L C 2.495 179.385 176.870 0.034 0.000 1.071 105 L CA 0.865 55.649 54.840 -0.093 0.000 0.745 105 L CB -0.566 41.292 42.059 -0.335 0.000 0.892 105 L HN 0.285 nan 8.230 nan 0.000 0.431 106 L N 0.385 121.667 121.223 0.097 0.000 2.046 106 L HA -0.096 4.225 4.340 -0.032 0.000 0.208 106 L C 2.363 179.339 176.870 0.176 0.000 1.077 106 L CA 2.153 57.092 54.840 0.166 0.000 0.747 106 L CB -1.239 40.957 42.059 0.229 0.000 0.896 106 L HN 0.166 nan 8.230 nan 0.000 0.432 107 G N -0.620 108.307 108.800 0.211 0.000 2.476 107 G HA2 -0.352 3.589 3.960 -0.032 0.000 0.218 107 G HA3 -0.352 3.589 3.960 -0.032 0.000 0.218 107 G C 1.465 176.438 174.900 0.123 0.000 1.164 107 G CA 0.963 46.189 45.100 0.210 0.000 0.768 107 G HN 0.471 nan 8.290 nan 0.000 0.560 108 N N 0.256 119.025 118.700 0.115 0.000 2.188 108 N HA -0.079 4.641 4.740 -0.032 0.000 0.184 108 N C 2.334 177.904 175.510 0.100 0.000 1.018 108 N CA 0.992 54.108 53.050 0.109 0.000 0.858 108 N CB -0.501 38.052 38.487 0.110 0.000 0.989 108 N HN 0.202 nan 8.380 nan 0.000 0.426 109 V N 1.456 121.438 119.914 0.113 0.000 2.343 109 V HA -0.185 3.916 4.120 -0.032 0.000 0.247 109 V C 2.354 178.460 176.094 0.021 0.000 1.051 109 V CA 1.060 63.416 62.300 0.093 0.000 1.036 109 V CB -0.544 31.359 31.823 0.133 0.000 0.654 109 V HN 0.212 nan 8.190 nan 0.000 0.451 110 L N 0.060 121.277 121.223 -0.010 0.000 2.046 110 L HA -0.116 4.205 4.340 -0.032 0.000 0.208 110 L C 2.358 179.158 176.870 -0.116 0.000 1.077 110 L CA 1.884 56.660 54.840 -0.106 0.000 0.747 110 L CB -0.614 41.293 42.059 -0.254 0.000 0.896 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -0.989 118.900 119.914 -0.042 0.000 2.332 111 V HA -0.288 3.813 4.120 -0.032 0.000 0.248 111 V C 2.545 178.572 176.094 -0.112 0.000 1.055 111 V CA 1.698 63.983 62.300 -0.026 0.000 1.038 111 V CB -0.537 31.376 31.823 0.150 0.000 0.651 111 V HN 0.378 nan 8.190 nan 0.000 0.450 112 V N -0.384 119.509 119.914 -0.036 0.000 2.407 112 V HA -0.217 3.884 4.120 -0.032 0.000 0.248 112 V C 2.378 178.413 176.094 -0.098 0.000 1.055 112 V CA 1.851 64.127 62.300 -0.039 0.000 1.049 112 V CB -0.405 31.423 31.823 0.008 0.000 0.662 112 V HN 0.419 nan 8.190 nan 0.000 0.455 113 V N -0.309 119.547 119.914 -0.096 0.000 2.307 113 V HA -0.226 3.874 4.120 -0.032 0.000 0.245 113 V C 2.311 178.344 176.094 -0.101 0.000 1.045 113 V CA 1.796 64.059 62.300 -0.061 0.000 1.024 113 V CB -0.515 31.279 31.823 -0.049 0.000 0.651 113 V HN 0.432 nan 8.190 nan 0.000 0.449 114 L N 0.265 121.318 121.223 -0.283 0.000 2.013 114 L HA -0.228 4.092 4.340 -0.032 0.000 0.212 114 L C 2.781 179.309 176.870 -0.570 0.000 1.073 114 L CA 1.782 56.364 54.840 -0.429 0.000 0.753 114 L CB -0.905 40.684 42.059 -0.784 0.000 0.890 114 L HN 0.379 nan 8.230 nan 0.000 0.432 115 A N -0.116 122.248 122.820 -0.759 0.000 1.908 115 A HA -0.271 4.029 4.320 -0.032 0.000 0.218 115 A C 2.444 179.947 177.584 -0.135 0.000 1.181 115 A CA 1.978 53.786 52.037 -0.382 0.000 0.627 115 A CB -0.623 18.315 19.000 -0.103 0.000 0.818 115 A HN 0.344 nan 8.150 nan 0.000 0.445 116 R N -1.512 118.906 120.500 -0.138 0.000 2.081 116 R HA -0.145 4.175 4.340 -0.032 0.000 0.235 116 R C 2.142 178.296 176.300 -0.243 0.000 1.131 116 R CA 1.582 57.590 56.100 -0.152 0.000 0.960 116 R CB -0.356 29.849 30.300 -0.159 0.000 0.856 116 R HN 0.734 nan 8.270 nan 0.000 0.436 117 H N -1.639 117.250 119.070 -0.302 0.000 2.395 117 H HA -0.071 4.465 4.556 -0.033 0.000 0.299 117 H C 1.244 176.194 175.328 -0.631 0.000 1.070 117 H CA 1.385 57.125 56.048 -0.514 0.000 1.356 117 H CB 0.190 29.516 29.762 -0.727 0.000 1.401 117 H HN 0.234 nan 8.280 nan 0.000 0.524 118 F N -0.165 119.760 119.950 -0.042 0.000 2.704 118 F HA 0.198 4.705 4.527 -0.034 0.000 0.304 118 F C 1.917 177.738 175.800 0.035 0.000 1.094 118 F CA 0.333 58.333 58.000 -0.000 0.000 1.275 118 F CB 0.480 39.492 39.000 0.020 0.000 1.073 118 F HN 0.195 nan 8.300 nan 0.000 0.586 119 G N 1.436 110.315 108.800 0.132 0.000 2.651 119 G HA2 -0.445 3.496 3.960 -0.032 0.000 0.315 119 G HA3 -0.445 3.496 3.960 -0.032 0.000 0.315 119 G C 1.185 176.184 174.900 0.165 0.000 1.258 119 G CA 0.861 46.025 45.100 0.105 0.000 1.002 119 G HN 0.316 nan 8.290 nan 0.000 0.551 120 K N 0.781 121.251 120.400 0.117 0.000 2.280 120 K HA 0.012 4.312 4.320 -0.032 0.000 0.202 120 K C 1.914 178.586 176.600 0.119 0.000 1.047 120 K CA 1.242 57.592 56.287 0.104 0.000 0.942 120 K CB -0.114 32.426 32.500 0.066 0.000 0.739 120 K HN 0.418 nan 8.250 nan 0.000 0.457 121 D N 0.059 120.554 120.400 0.158 0.000 2.264 121 D HA -0.122 4.499 4.640 -0.032 0.000 0.208 121 D C -0.046 176.359 176.300 0.174 0.000 0.966 121 D CA 0.717 54.808 54.000 0.152 0.000 0.864 121 D CB 0.009 40.918 40.800 0.182 0.000 0.933 121 D HN 0.063 nan 8.370 nan 0.000 0.499 122 F N 2.499 122.488 119.950 0.066 0.000 2.541 122 F HA 0.117 4.623 4.527 -0.036 0.000 0.351 122 F C 0.749 176.571 175.800 0.036 0.000 1.209 122 F CA -0.748 57.273 58.000 0.036 0.000 1.277 122 F CB -0.417 38.622 39.000 0.064 0.000 1.632 122 F HN -0.286 nan 8.300 nan 0.000 0.619 123 T N 1.942 116.411 114.554 -0.143 0.000 2.813 123 T HA 0.203 4.533 4.350 -0.032 0.000 0.297 123 T C -1.614 172.972 174.700 -0.190 0.000 1.036 123 T CA -1.409 60.626 62.100 -0.107 0.000 1.044 123 T CB 1.046 69.870 68.868 -0.075 0.000 0.993 123 T HN 0.194 nan 8.240 nan 0.000 0.535 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C 1.247 178.481 177.300 -0.109 0.000 1.150 124 P CA 1.064 64.114 63.100 -0.085 0.000 0.837 124 P CB 0.029 31.709 31.700 -0.034 0.000 0.786 125 E N -0.900 119.240 120.200 -0.099 0.000 2.072 125 E HA -0.140 4.190 4.350 -0.032 0.000 0.191 125 E C 1.838 178.362 176.600 -0.125 0.000 0.985 125 E CA 0.727 57.074 56.400 -0.089 0.000 0.801 125 E CB -1.121 28.542 29.700 -0.062 0.000 0.750 125 E HN 0.094 nan 8.360 nan 0.000 0.452 126 L N 0.941 122.045 121.223 -0.198 0.000 2.093 126 L HA -0.170 4.151 4.340 -0.032 0.000 0.208 126 L C 2.311 178.985 176.870 -0.327 0.000 1.085 126 L CA 1.824 56.523 54.840 -0.234 0.000 0.755 126 L CB -0.543 41.339 42.059 -0.295 0.000 0.904 126 L HN 0.144 nan 8.230 nan 0.000 0.435 127 Q N -0.859 118.589 119.800 -0.586 0.000 2.084 127 Q HA -0.212 4.109 4.340 -0.032 0.000 0.202 127 Q C 2.148 178.123 176.000 -0.042 0.000 0.978 127 Q CA 1.869 57.439 55.803 -0.388 0.000 0.844 127 Q CB -0.202 28.392 28.738 -0.239 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.426 128 A N 0.124 122.906 122.820 -0.064 0.000 1.908 128 A HA -0.216 4.084 4.320 -0.032 0.000 0.218 128 A C 2.256 179.835 177.584 -0.007 0.000 1.181 128 A CA 1.984 54.011 52.037 -0.017 0.000 0.627 128 A CB -0.756 18.225 19.000 -0.031 0.000 0.818 128 A HN 0.472 nan 8.150 nan 0.000 0.445 129 S N -1.556 114.125 115.700 -0.031 0.000 2.368 129 S HA -0.133 4.318 4.470 -0.032 0.000 0.224 129 S C 1.805 176.351 174.600 -0.089 0.000 1.029 129 S CA 1.419 59.574 58.200 -0.074 0.000 0.988 129 S CB -0.583 62.548 63.200 -0.115 0.000 0.838 129 S HN 0.649 nan 8.310 nan 0.000 0.462 130 Y N 2.289 122.594 120.300 0.007 0.000 2.274 130 Y HA -0.111 4.418 4.550 -0.035 0.000 0.290 130 Y C 2.774 178.726 175.900 0.086 0.000 1.145 130 Y CA 0.999 59.152 58.100 0.088 0.000 1.203 130 Y CB -0.213 38.381 38.460 0.224 0.000 0.984 130 Y HN 0.203 nan 8.280 nan 0.000 0.533 131 Q N 0.480 120.389 119.800 0.181 0.000 2.084 131 Q HA -0.191 4.130 4.340 -0.032 0.000 0.202 131 Q C 2.057 178.099 176.000 0.069 0.000 0.978 131 Q CA 1.369 57.247 55.803 0.126 0.000 0.844 131 Q CB -0.334 28.460 28.738 0.093 0.000 0.898 131 Q HN 0.501 nan 8.270 nan 0.000 0.426 132 K N 0.077 120.491 120.400 0.023 0.000 2.001 132 K HA -0.140 4.161 4.320 -0.032 0.000 0.214 132 K C 2.252 178.841 176.600 -0.018 0.000 1.050 132 K CA 1.662 57.943 56.287 -0.011 0.000 0.934 132 K CB -0.327 32.148 32.500 -0.042 0.000 0.718 132 K HN -0.013 nan 8.250 nan 0.000 0.443 133 V N 1.055 120.942 119.914 -0.045 0.000 2.252 133 V HA -0.271 3.829 4.120 -0.032 0.000 0.249 133 V C 2.305 178.429 176.094 0.050 0.000 1.056 133 V CA 1.762 64.036 62.300 -0.044 0.000 1.022 133 V CB -0.509 31.231 31.823 -0.139 0.000 0.641 133 V HN 0.146 nan 8.190 nan 0.000 0.445 134 V N 0.011 120.005 119.914 0.134 0.000 2.287 134 V HA -0.295 3.805 4.120 -0.032 0.000 0.248 134 V C 2.689 178.834 176.094 0.086 0.000 1.053 134 V CA 2.225 64.643 62.300 0.197 0.000 1.027 134 V CB -0.980 30.970 31.823 0.211 0.000 0.646 134 V HN 0.588 nan 8.190 nan 0.000 0.447 135 A N -0.004 122.845 122.820 0.048 0.000 1.933 135 A HA -0.084 4.217 4.320 -0.032 0.000 0.218 135 A C 2.394 179.956 177.584 -0.036 0.000 1.175 135 A CA 1.881 53.924 52.037 0.011 0.000 0.628 135 A CB -1.151 17.857 19.000 0.013 0.000 0.814 135 A HN 0.548 nan 8.150 nan 0.000 0.444 136 G N -0.588 108.183 108.800 -0.049 0.000 2.418 136 G HA2 -0.097 3.844 3.960 -0.032 0.000 0.217 136 G HA3 -0.097 3.844 3.960 -0.032 0.000 0.217 136 G C 1.506 176.299 174.900 -0.177 0.000 1.158 136 G CA 1.231 46.280 45.100 -0.084 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.545 137 V N 1.575 121.338 119.914 -0.252 0.000 2.307 137 V HA -0.117 3.984 4.120 -0.032 0.000 0.245 137 V C 3.346 179.090 176.094 -0.583 0.000 1.045 137 V CA 1.994 63.934 62.300 -0.599 0.000 1.024 137 V CB -0.933 30.463 31.823 -0.711 0.000 0.651 137 V HN 0.471 nan 8.190 nan 0.000 0.449 138 A N 0.611 123.246 122.820 -0.308 0.000 1.892 138 A HA -0.282 4.018 4.320 -0.032 0.000 0.218 138 A C 2.044 179.550 177.584 -0.130 0.000 1.188 138 A CA 2.343 54.275 52.037 -0.176 0.000 0.631 138 A CB -0.769 18.227 19.000 -0.007 0.000 0.822 138 A HN 0.604 nan 8.150 nan 0.000 0.447 139 N N 0.254 118.890 118.700 -0.107 0.000 2.166 139 N HA -0.072 4.649 4.740 -0.032 0.000 0.186 139 N C 1.799 177.280 175.510 -0.048 0.000 1.019 139 N CA 1.530 54.551 53.050 -0.048 0.000 0.856 139 N CB -0.582 37.889 38.487 -0.027 0.000 0.993 139 N HN 0.496 nan 8.380 nan 0.000 0.426 140 A N 0.679 123.406 122.820 -0.155 0.000 1.968 140 A HA 0.031 4.332 4.320 -0.032 0.000 0.217 140 A C 2.274 179.786 177.584 -0.120 0.000 1.169 140 A CA 0.708 52.664 52.037 -0.135 0.000 0.638 140 A CB -0.529 18.365 19.000 -0.177 0.000 0.812 140 A HN 0.204 nan 8.150 nan 0.000 0.446 141 L N -1.087 119.937 121.223 -0.331 0.000 2.313 141 L HA -0.048 4.272 4.340 -0.032 0.000 0.214 141 L C 2.721 179.581 176.870 -0.016 0.000 1.119 141 L CA 0.748 55.358 54.840 -0.384 0.000 0.809 141 L CB -0.176 41.224 42.059 -1.098 0.000 0.933 141 L HN 0.420 nan 8.230 nan 0.000 0.449 142 A N -1.520 121.345 122.820 0.075 0.000 2.178 142 A HA -0.161 4.139 4.320 -0.032 0.000 0.211 142 A C 1.909 179.673 177.584 0.299 0.000 1.157 142 A CA 0.498 52.626 52.037 0.151 0.000 0.780 142 A CB -0.614 18.392 19.000 0.010 0.000 0.828 142 A HN 0.435 nan 8.150 nan 0.000 0.476 143 H N 0.380 119.540 119.070 0.150 0.000 2.426 143 H HA -0.105 4.431 4.556 -0.034 0.000 0.298 143 H C 1.748 177.168 175.328 0.153 0.000 1.107 143 H CA 2.417 58.537 56.048 0.120 0.000 1.298 143 H CB 0.052 29.854 29.762 0.067 0.000 1.377 143 H HN 0.422 nan 8.280 nan 0.000 0.519 144 K N -0.595 119.938 120.400 0.222 0.000 2.500 144 K HA 0.176 4.477 4.320 -0.032 0.000 0.206 144 K C -0.459 176.169 176.600 0.047 0.000 1.034 144 K CA -0.145 56.195 56.287 0.087 0.000 1.179 144 K CB -0.874 31.678 32.500 0.085 0.000 0.884 144 K HN 0.373 nan 8.250 nan 0.000 0.493 145 Y N 0.000 120.311 120.300 0.019 0.000 2.660 145 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 145 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 145 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758