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 1ns6_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 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 0.000 176.076 176.094 -0.029 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 Q N 1.466 121.251 119.800 -0.025 0.000 2.553 2 Q HA 0.598 4.930 4.340 -0.012 0.000 0.221 2 Q C -1.298 174.682 176.000 -0.034 0.000 1.219 2 Q CA -0.203 55.585 55.803 -0.025 0.000 0.955 2 Q CB 0.830 29.558 28.738 -0.016 0.000 1.399 2 Q HN 0.510 nan 8.270 nan 0.000 0.551 3 L N 1.453 122.651 121.223 -0.042 0.000 2.365 3 L HA 0.348 4.680 4.340 -0.012 0.000 0.273 3 L C 0.282 177.126 176.870 -0.042 0.000 1.000 3 L CA -0.224 54.586 54.840 -0.051 0.000 0.819 3 L CB 1.944 43.959 42.059 -0.073 0.000 1.284 3 L HN 0.477 nan 8.230 nan 0.000 0.418 4 S N 1.235 116.912 115.700 -0.039 0.000 2.608 4 S HA 0.338 4.801 4.470 -0.012 0.000 0.261 4 S C 1.280 175.860 174.600 -0.034 0.000 1.314 4 S CA 0.051 58.232 58.200 -0.031 0.000 0.992 4 S CB 0.943 64.127 63.200 -0.027 0.000 0.935 4 S HN 0.798 nan 8.310 nan 0.000 0.564 5 G N -0.314 108.470 108.800 -0.027 0.000 2.422 5 G HA2 -0.142 3.810 3.960 -0.012 0.000 0.218 5 G HA3 -0.142 3.810 3.960 -0.012 0.000 0.218 5 G C 1.241 176.126 174.900 -0.025 0.000 1.140 5 G CA 0.772 45.856 45.100 -0.026 0.000 0.775 5 G HN 0.876 nan 8.290 nan 0.000 0.545 6 E N 0.205 120.391 120.200 -0.023 0.000 2.072 6 E HA -0.086 4.257 4.350 -0.012 0.000 0.190 6 E C 2.300 178.883 176.600 -0.028 0.000 0.982 6 E CA 0.792 57.180 56.400 -0.021 0.000 0.803 6 E CB -0.043 29.646 29.700 -0.018 0.000 0.755 6 E HN 0.560 nan 8.360 nan 0.000 0.453 7 E N 0.495 120.672 120.200 -0.038 0.000 2.077 7 E HA -0.202 4.140 4.350 -0.012 0.000 0.193 7 E C 2.084 178.642 176.600 -0.069 0.000 0.989 7 E CA 0.877 57.245 56.400 -0.054 0.000 0.800 7 E CB -0.004 29.659 29.700 -0.063 0.000 0.746 7 E HN 0.091 nan 8.360 nan 0.000 0.452 8 K N 0.535 120.895 120.400 -0.067 0.000 2.063 8 K HA -0.168 4.145 4.320 -0.012 0.000 0.208 8 K C 2.103 178.671 176.600 -0.052 0.000 1.048 8 K CA 1.212 57.453 56.287 -0.076 0.000 0.928 8 K CB -0.094 32.369 32.500 -0.063 0.000 0.713 8 K HN 0.065 nan 8.250 nan 0.000 0.442 9 A N 0.832 123.635 122.820 -0.029 0.000 1.930 9 A HA -0.079 4.233 4.320 -0.012 0.000 0.217 9 A C 2.263 179.850 177.584 0.006 0.000 1.175 9 A CA 1.760 53.793 52.037 -0.007 0.000 0.627 9 A CB -0.635 18.363 19.000 -0.003 0.000 0.815 9 A HN 0.461 nan 8.150 nan 0.000 0.443 10 A N -0.568 122.250 122.820 -0.004 0.000 1.898 10 A HA 0.024 4.336 4.320 -0.012 0.000 0.216 10 A C 2.224 179.839 177.584 0.050 0.000 1.181 10 A CA 1.690 53.736 52.037 0.015 0.000 0.620 10 A CB -0.905 18.095 19.000 -0.001 0.000 0.819 10 A HN 0.353 nan 8.150 nan 0.000 0.442 11 V N 0.170 120.082 119.914 -0.003 0.000 2.295 11 V HA -0.269 3.844 4.120 -0.012 0.000 0.246 11 V C 2.576 178.730 176.094 0.100 0.000 1.049 11 V CA 2.089 64.370 62.300 -0.031 0.000 1.024 11 V CB -0.745 30.892 31.823 -0.310 0.000 0.648 11 V HN 0.577 nan 8.190 nan 0.000 0.447 12 L N -0.049 121.201 121.223 0.044 0.000 2.093 12 L HA -0.113 4.219 4.340 -0.012 0.000 0.208 12 L C 2.673 179.648 176.870 0.175 0.000 1.085 12 L CA 1.409 56.312 54.840 0.106 0.000 0.755 12 L CB -0.775 41.327 42.059 0.072 0.000 0.904 12 L HN 0.348 nan 8.230 nan 0.000 0.435 13 A N -0.076 122.814 122.820 0.117 0.000 1.930 13 A HA -0.190 4.122 4.320 -0.012 0.000 0.217 13 A C 2.222 179.854 177.584 0.080 0.000 1.175 13 A CA 1.446 53.538 52.037 0.091 0.000 0.627 13 A CB -0.554 18.476 19.000 0.051 0.000 0.815 13 A HN 0.319 nan 8.150 nan 0.000 0.443 14 L N -1.428 119.851 121.223 0.093 0.000 2.093 14 L HA -0.075 4.257 4.340 -0.012 0.000 0.208 14 L C 2.244 179.129 176.870 0.026 0.000 1.085 14 L CA 1.489 56.303 54.840 -0.044 0.000 0.755 14 L CB -0.457 41.577 42.059 -0.042 0.000 0.904 14 L HN 0.668 nan 8.230 nan 0.000 0.435 15 W N 0.470 121.797 121.300 0.045 0.000 2.374 15 W HA -0.222 4.430 4.660 -0.014 0.000 0.288 15 W C 1.668 178.240 176.519 0.089 0.000 1.218 15 W CA 1.482 58.871 57.345 0.072 0.000 1.245 15 W CB -0.028 29.469 29.460 0.061 0.000 1.126 15 W HN 0.298 nan 8.180 nan 0.000 0.545 16 D N -0.019 120.490 120.400 0.183 0.000 2.265 16 D HA -0.153 4.480 4.640 -0.012 0.000 0.208 16 D C 1.506 177.820 176.300 0.024 0.000 0.977 16 D CA 1.412 55.480 54.000 0.113 0.000 0.871 16 D CB -0.153 40.711 40.800 0.107 0.000 0.925 16 D HN 0.254 nan 8.370 nan 0.000 0.485 17 K N -0.265 120.132 120.400 -0.005 0.000 2.358 17 K HA 0.150 4.463 4.320 -0.012 0.000 0.197 17 K C -0.055 176.569 176.600 0.040 0.000 1.025 17 K CA -0.100 56.220 56.287 0.054 0.000 1.104 17 K CB 1.485 34.081 32.500 0.161 0.000 0.855 17 K HN -0.104 nan 8.250 nan 0.000 0.531 18 V N 3.030 122.826 119.914 -0.197 0.000 2.408 18 V HA 0.031 4.144 4.120 -0.012 0.000 0.267 18 V C 0.013 175.906 176.094 -0.335 0.000 1.047 18 V CA -0.800 61.272 62.300 -0.380 0.000 0.937 18 V CB 0.743 31.951 31.823 -1.024 0.000 0.999 18 V HN 0.246 nan 8.190 nan 0.000 0.472 19 N N 4.546 123.087 118.700 -0.265 0.000 2.402 19 N HA 0.099 4.832 4.740 -0.012 0.000 0.252 19 N C 1.046 176.436 175.510 -0.200 0.000 1.118 19 N CA 0.052 52.985 53.050 -0.196 0.000 0.945 19 N CB 0.935 39.316 38.487 -0.176 0.000 1.147 19 N HN 0.677 nan 8.380 nan 0.000 0.495 20 E N 2.066 122.192 120.200 -0.123 0.000 2.153 20 E HA -0.210 4.132 4.350 -0.012 0.000 0.194 20 E C 0.960 177.539 176.600 -0.034 0.000 0.988 20 E CA 0.891 57.263 56.400 -0.047 0.000 0.811 20 E CB 0.301 30.062 29.700 0.102 0.000 0.746 20 E HN 0.740 nan 8.360 nan 0.000 0.466 21 E N 1.161 121.333 120.200 -0.047 0.000 2.028 21 E HA -0.214 4.128 4.350 -0.012 0.000 0.190 21 E C 2.091 178.652 176.600 -0.066 0.000 0.984 21 E CA 0.871 57.245 56.400 -0.043 0.000 0.800 21 E CB 0.109 29.784 29.700 -0.042 0.000 0.758 21 E HN 0.179 nan 8.360 nan 0.000 0.448 22 E N -0.083 120.056 120.200 -0.103 0.000 2.031 22 E HA -0.166 4.177 4.350 -0.012 0.000 0.193 22 E C 2.160 178.664 176.600 -0.160 0.000 0.994 22 E CA 1.404 57.733 56.400 -0.120 0.000 0.800 22 E CB 0.136 29.742 29.700 -0.156 0.000 0.752 22 E HN 0.152 nan 8.360 nan 0.000 0.447 23 V N 0.600 120.354 119.914 -0.267 0.000 2.343 23 V HA -0.189 3.924 4.120 -0.012 0.000 0.247 23 V C 2.350 178.377 176.094 -0.113 0.000 1.051 23 V CA 1.882 64.014 62.300 -0.280 0.000 1.036 23 V CB -0.833 30.771 31.823 -0.365 0.000 0.654 23 V HN 0.503 nan 8.190 nan 0.000 0.451 24 G N 0.025 108.788 108.800 -0.061 0.000 2.421 24 G HA2 -0.144 3.809 3.960 -0.012 0.000 0.216 24 G HA3 -0.144 3.809 3.960 -0.012 0.000 0.216 24 G C 1.646 176.556 174.900 0.017 0.000 1.171 24 G CA 0.906 46.015 45.100 0.015 0.000 0.775 24 G HN 0.571 nan 8.290 nan 0.000 0.543 25 G N 0.303 109.099 108.800 -0.007 0.000 2.418 25 G HA2 -0.189 3.764 3.960 -0.012 0.000 0.217 25 G HA3 -0.189 3.764 3.960 -0.012 0.000 0.217 25 G C 1.562 176.461 174.900 -0.002 0.000 1.158 25 G CA 1.206 46.302 45.100 -0.007 0.000 0.771 25 G HN 0.528 nan 8.290 nan 0.000 0.545 26 E N 0.378 120.576 120.200 -0.004 0.000 2.072 26 E HA -0.014 4.328 4.350 -0.012 0.000 0.191 26 E C 2.786 179.393 176.600 0.011 0.000 0.985 26 E CA 0.887 57.292 56.400 0.009 0.000 0.801 26 E CB -0.204 29.525 29.700 0.048 0.000 0.750 26 E HN 0.338 nan 8.360 nan 0.000 0.452 27 A N 1.011 123.838 122.820 0.012 0.000 1.877 27 A HA -0.163 4.150 4.320 -0.012 0.000 0.216 27 A C 2.117 179.731 177.584 0.051 0.000 1.186 27 A CA 1.234 53.287 52.037 0.027 0.000 0.620 27 A CB -0.623 18.388 19.000 0.019 0.000 0.822 27 A HN 0.368 nan 8.150 nan 0.000 0.443 28 L N 0.021 121.276 121.223 0.054 0.000 2.056 28 L HA 0.040 4.373 4.340 -0.012 0.000 0.207 28 L C 2.443 179.315 176.870 0.003 0.000 1.078 28 L CA 2.191 57.057 54.840 0.043 0.000 0.749 28 L CB -1.096 40.994 42.059 0.051 0.000 0.901 28 L HN 0.314 nan 8.230 nan 0.000 0.433 29 G N -0.643 108.158 108.800 0.002 0.000 2.491 29 G HA2 -0.314 3.638 3.960 -0.012 0.000 0.218 29 G HA3 -0.314 3.638 3.960 -0.012 0.000 0.218 29 G C 1.775 176.668 174.900 -0.011 0.000 1.180 29 G CA 0.982 46.078 45.100 -0.007 0.000 0.774 29 G HN 0.388 nan 8.290 nan 0.000 0.562 30 R N -0.562 119.935 120.500 -0.005 0.000 2.081 30 R HA 0.015 4.347 4.340 -0.012 0.000 0.235 30 R C 2.550 178.845 176.300 -0.008 0.000 1.131 30 R CA 1.091 57.180 56.100 -0.018 0.000 0.960 30 R CB -0.528 29.767 30.300 -0.009 0.000 0.856 30 R HN 0.378 nan 8.270 nan 0.000 0.436 31 L N 1.143 122.396 121.223 0.052 0.000 2.042 31 L HA -0.191 4.142 4.340 -0.012 0.000 0.210 31 L C 1.953 178.842 176.870 0.032 0.000 1.076 31 L CA 1.703 56.615 54.840 0.120 0.000 0.749 31 L CB -0.243 41.895 42.059 0.132 0.000 0.893 31 L HN 0.151 nan 8.230 nan 0.000 0.432 32 L N -1.946 119.275 121.223 -0.003 0.000 2.141 32 L HA -0.165 4.167 4.340 -0.012 0.000 0.209 32 L C 2.309 179.146 176.870 -0.055 0.000 1.094 32 L CA 0.733 55.562 54.840 -0.018 0.000 0.763 32 L CB -0.486 41.572 42.059 -0.002 0.000 0.908 32 L HN 0.133 nan 8.230 nan 0.000 0.437 33 V N -1.169 118.703 119.914 -0.070 0.000 2.446 33 V HA -0.136 3.976 4.120 -0.012 0.000 0.244 33 V C 2.204 178.197 176.094 -0.169 0.000 1.039 33 V CA 1.027 63.272 62.300 -0.091 0.000 1.045 33 V CB 0.389 32.168 31.823 -0.073 0.000 0.681 33 V HN 0.163 nan 8.190 nan 0.000 0.459 34 V N -1.554 118.198 119.914 -0.270 0.000 2.788 34 V HA -0.031 4.081 4.120 -0.012 0.000 0.251 34 V C 0.578 176.221 176.094 -0.752 0.000 1.068 34 V CA 1.071 63.058 62.300 -0.521 0.000 1.090 34 V CB -0.471 30.933 31.823 -0.698 0.000 0.710 34 V HN 0.601 nan 8.190 nan 0.000 0.467 35 Y N -0.587 119.501 120.300 -0.354 0.000 2.658 35 Y HA 0.403 4.955 4.550 0.004 0.000 0.362 35 Y C -2.056 173.288 175.900 -0.927 0.000 1.017 35 Y CA -2.859 54.705 58.100 -0.894 0.000 1.134 35 Y CB 0.548 38.450 38.460 -0.931 0.000 1.144 35 Y HN 0.177 nan 8.280 nan 0.000 0.655 36 P HA -0.139 nan 4.420 nan 0.000 0.225 36 P C 1.205 178.498 177.300 -0.012 0.000 1.148 36 P CA 1.238 64.264 63.100 -0.123 0.000 0.779 36 P CB -0.081 31.624 31.700 0.008 0.000 0.780 37 W N 0.285 121.673 121.300 0.146 0.000 2.421 37 W HA -0.117 4.534 4.660 -0.015 0.000 0.270 37 W C 1.529 178.154 176.519 0.177 0.000 1.233 37 W CA 1.486 58.904 57.345 0.121 0.000 1.226 37 W CB -2.538 26.986 29.460 0.107 0.000 1.121 37 W HN -0.063 nan 8.180 nan 0.000 0.579 38 T N -1.492 113.000 114.554 -0.103 0.000 3.007 38 T HA -0.196 4.146 4.350 -0.012 0.000 0.270 38 T C 1.520 176.429 174.700 0.349 0.000 1.107 38 T CA 1.532 63.766 62.100 0.222 0.000 1.118 38 T CB -0.589 68.346 68.868 0.113 0.000 0.889 38 T HN 0.481 nan 8.240 nan 0.000 0.506 39 Q N 0.539 120.457 119.800 0.196 0.000 2.291 39 Q HA -0.043 4.290 4.340 -0.012 0.000 0.206 39 Q C 2.429 178.484 176.000 0.090 0.000 0.976 39 Q CA 0.911 56.827 55.803 0.187 0.000 0.875 39 Q CB -0.292 28.508 28.738 0.103 0.000 0.927 39 Q HN 0.598 nan 8.270 nan 0.000 0.450 40 R N 0.271 120.769 120.500 -0.003 0.000 2.159 40 R HA -0.157 4.176 4.340 -0.012 0.000 0.237 40 R C 1.036 177.083 176.300 -0.423 0.000 1.131 40 R CA 1.274 57.229 56.100 -0.241 0.000 0.982 40 R CB -0.028 30.039 30.300 -0.387 0.000 0.868 40 R HN 0.217 nan 8.270 nan 0.000 0.453 41 F N -1.413 118.389 119.950 -0.246 0.000 2.776 41 F HA 0.157 4.674 4.527 -0.016 0.000 0.300 41 F C 0.330 175.564 175.800 -0.944 0.000 1.116 41 F CA 0.157 57.803 58.000 -0.589 0.000 1.375 41 F CB 0.528 39.063 39.000 -0.775 0.000 1.109 41 F HN -0.083 nan 8.300 nan 0.000 0.585 42 F N -0.815 119.026 119.950 -0.181 0.000 2.841 42 F HA 0.226 4.743 4.527 -0.016 0.000 0.358 42 F C 0.951 176.519 175.800 -0.386 0.000 1.261 42 F CA -0.661 57.004 58.000 -0.558 0.000 1.233 42 F CB -0.202 38.334 39.000 -0.772 0.000 1.008 42 F HN -0.194 nan 8.300 nan 0.000 0.507 43 D N 0.388 120.722 120.400 -0.110 0.000 2.158 43 D HA -0.195 4.438 4.640 -0.012 0.000 0.197 43 D C 2.357 178.675 176.300 0.029 0.000 0.995 43 D CA 1.994 55.977 54.000 -0.028 0.000 0.846 43 D CB -0.151 40.624 40.800 -0.042 0.000 0.941 43 D HN 0.319 nan 8.370 nan 0.000 0.456 44 S N -0.325 115.388 115.700 0.022 0.000 2.507 44 S HA -0.104 4.359 4.470 -0.012 0.000 0.235 44 S C 1.667 176.475 174.600 0.345 0.000 0.988 44 S CA 0.235 58.523 58.200 0.147 0.000 0.944 44 S CB -0.457 62.838 63.200 0.159 0.000 0.762 44 S HN 0.050 nan 8.310 nan 0.000 0.526 45 F N 2.578 122.587 119.950 0.097 0.000 2.558 45 F HA 0.372 4.892 4.527 -0.012 0.000 0.298 45 F C 2.037 177.868 175.800 0.052 0.000 1.119 45 F CA -0.284 57.762 58.000 0.076 0.000 1.451 45 F CB -1.050 37.996 39.000 0.077 0.000 1.091 45 F HN 0.515 nan 8.300 nan 0.000 0.563 46 G N 0.030 108.968 108.800 0.229 0.000 2.601 46 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.224 46 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.224 46 G C -0.839 174.125 174.900 0.107 0.000 1.171 46 G CA -0.293 44.887 45.100 0.134 0.000 1.009 46 G HN 0.165 nan 8.290 nan 0.000 0.589 47 D N 1.414 121.862 120.400 0.081 0.000 2.339 47 D HA 0.503 5.136 4.640 -0.012 0.000 0.256 47 D C 1.148 177.489 176.300 0.068 0.000 1.214 47 D CA 0.123 54.160 54.000 0.062 0.000 0.877 47 D CB 0.215 41.041 40.800 0.043 0.000 1.111 47 D HN 0.450 nan 8.370 nan 0.000 0.478 48 L N 2.953 124.215 121.223 0.066 0.000 3.202 48 L HA 0.107 4.439 4.340 -0.012 0.000 0.278 48 L C 1.704 178.598 176.870 0.041 0.000 1.268 48 L CA -0.186 54.692 54.840 0.062 0.000 1.034 48 L CB 0.217 42.325 42.059 0.082 0.000 1.407 48 L HN 0.339 nan 8.230 nan 0.000 0.581 49 S N -0.325 115.395 115.700 0.033 0.000 2.453 49 S HA -0.022 4.440 4.470 -0.012 0.000 0.231 49 S C 0.629 175.239 174.600 0.016 0.000 1.005 49 S CA 0.502 58.717 58.200 0.025 0.000 0.949 49 S CB -0.490 62.724 63.200 0.022 0.000 0.774 49 S HN 0.702 nan 8.310 nan 0.000 0.510 50 N N -1.025 117.682 118.700 0.013 0.000 2.610 50 N HA 0.519 5.251 4.740 -0.012 0.000 0.264 50 N C -3.038 172.472 175.510 -0.000 0.000 1.348 50 N CA -1.979 51.074 53.050 0.004 0.000 0.819 50 N CB 0.797 39.285 38.487 0.003 0.000 1.521 50 N HN -0.305 nan 8.380 nan 0.000 0.497 51 P HA -0.094 nan 4.420 nan 0.000 0.215 51 P C 1.378 178.671 177.300 -0.011 0.000 1.157 51 P CA 2.251 65.342 63.100 -0.015 0.000 0.874 51 P CB -0.165 31.521 31.700 -0.022 0.000 0.790 52 G N -0.117 108.677 108.800 -0.010 0.000 2.440 52 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.218 52 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.218 52 G C 1.677 176.574 174.900 -0.004 0.000 1.154 52 G CA 1.032 46.126 45.100 -0.009 0.000 0.767 52 G HN 0.353 nan 8.290 nan 0.000 0.552 53 A N -0.018 122.803 122.820 0.002 0.000 1.933 53 A HA 0.083 4.395 4.320 -0.012 0.000 0.218 53 A C 2.614 180.206 177.584 0.014 0.000 1.175 53 A CA 1.913 53.956 52.037 0.010 0.000 0.628 53 A CB -0.538 18.473 19.000 0.018 0.000 0.814 53 A HN 0.269 nan 8.150 nan 0.000 0.444 54 V N -0.085 119.837 119.914 0.013 0.000 2.283 54 V HA -0.236 3.877 4.120 -0.012 0.000 0.243 54 V C 2.597 178.693 176.094 0.003 0.000 1.039 54 V CA 1.892 64.203 62.300 0.018 0.000 1.016 54 V CB -0.671 31.159 31.823 0.013 0.000 0.650 54 V HN 0.495 nan 8.190 nan 0.000 0.449 55 M N 0.679 120.275 119.600 -0.007 0.000 2.358 55 M HA -0.014 4.458 4.480 -0.012 0.000 0.264 55 M C 2.035 178.324 176.300 -0.018 0.000 1.064 55 M CA 1.754 57.045 55.300 -0.014 0.000 1.093 55 M CB -1.600 30.989 32.600 -0.019 0.000 1.401 55 M HN 0.447 nan 8.290 nan 0.000 0.440 56 G N -0.235 108.556 108.800 -0.015 0.000 2.986 56 G HA2 -0.064 3.889 3.960 -0.012 0.000 0.213 56 G HA3 -0.064 3.889 3.960 -0.012 0.000 0.213 56 G C 0.630 175.516 174.900 -0.023 0.000 1.156 56 G CA -0.271 44.818 45.100 -0.019 0.000 0.763 56 G HN 0.376 nan 8.290 nan 0.000 0.547 57 N N 1.630 120.317 118.700 -0.022 0.000 2.452 57 N HA 0.078 4.811 4.740 -0.012 0.000 0.266 57 N C -1.161 174.305 175.510 -0.074 0.000 1.209 57 N CA -1.446 51.585 53.050 -0.033 0.000 0.929 57 N CB 2.104 40.586 38.487 -0.008 0.000 1.063 57 N HN -0.011 nan 8.380 nan 0.000 0.472 58 P HA -0.072 nan 4.420 nan 0.000 0.221 58 P C 0.618 177.818 177.300 -0.167 0.000 1.150 58 P CA 1.216 64.259 63.100 -0.094 0.000 0.800 58 P CB 0.488 32.150 31.700 -0.065 0.000 0.787 59 K N -0.393 119.852 120.400 -0.258 0.000 2.155 59 K HA -0.015 4.298 4.320 -0.012 0.000 0.203 59 K C 2.063 178.201 176.600 -0.770 0.000 1.052 59 K CA 0.718 56.682 56.287 -0.538 0.000 0.948 59 K CB -0.551 31.539 32.500 -0.684 0.000 0.728 59 K HN -0.061 nan 8.250 nan 0.000 0.448 60 V N 1.599 121.223 119.914 -0.484 0.000 2.358 60 V HA -0.265 3.847 4.120 -0.012 0.000 0.246 60 V C 1.867 177.887 176.094 -0.123 0.000 1.047 60 V CA 1.747 63.902 62.300 -0.242 0.000 1.035 60 V CB -0.299 31.492 31.823 -0.054 0.000 0.658 60 V HN 0.253 nan 8.190 nan 0.000 0.452 61 K N 0.470 120.803 120.400 -0.112 0.000 2.026 61 K HA -0.086 4.226 4.320 -0.012 0.000 0.208 61 K C 2.294 178.862 176.600 -0.052 0.000 1.048 61 K CA 1.536 57.785 56.287 -0.063 0.000 0.929 61 K CB -0.518 31.947 32.500 -0.060 0.000 0.713 61 K HN 0.456 nan 8.250 nan 0.000 0.439 62 A N 0.581 123.350 122.820 -0.084 0.000 1.902 62 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 62 A C 2.009 179.595 177.584 0.004 0.000 1.181 62 A CA 1.868 53.876 52.037 -0.050 0.000 0.623 62 A CB -0.740 18.220 19.000 -0.067 0.000 0.818 62 A HN 0.425 nan 8.150 nan 0.000 0.443 63 H N -0.664 118.356 119.070 -0.084 0.000 2.395 63 H HA 0.053 4.600 4.556 -0.014 0.000 0.299 63 H C 2.131 177.518 175.328 0.099 0.000 1.070 63 H CA 1.616 57.703 56.048 0.066 0.000 1.356 63 H CB -0.371 29.519 29.762 0.214 0.000 1.401 63 H HN 0.358 nan 8.280 nan 0.000 0.524 64 G N 0.488 109.351 108.800 0.106 0.000 2.422 64 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.218 64 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.218 64 G C 1.670 176.603 174.900 0.055 0.000 1.146 64 G CA 0.792 45.943 45.100 0.084 0.000 0.769 64 G HN 0.437 nan 8.290 nan 0.000 0.547 65 K N 0.551 120.967 120.400 0.027 0.000 2.057 65 K HA -0.079 4.234 4.320 -0.012 0.000 0.207 65 K C 2.431 179.075 176.600 0.073 0.000 1.049 65 K CA 1.328 57.639 56.287 0.041 0.000 0.931 65 K CB -0.163 32.341 32.500 0.006 0.000 0.714 65 K HN 0.225 nan 8.250 nan 0.000 0.440 66 K N 0.143 120.547 120.400 0.008 0.000 2.097 66 K HA -0.081 4.232 4.320 -0.012 0.000 0.205 66 K C 2.015 178.661 176.600 0.075 0.000 1.050 66 K CA 1.230 57.530 56.287 0.021 0.000 0.938 66 K CB 0.009 32.462 32.500 -0.079 0.000 0.718 66 K HN -0.025 nan 8.250 nan 0.000 0.442 67 V N 1.803 121.725 119.914 0.014 0.000 2.295 67 V HA -0.245 3.868 4.120 -0.012 0.000 0.246 67 V C 2.217 178.515 176.094 0.340 0.000 1.049 67 V CA 1.433 63.820 62.300 0.145 0.000 1.024 67 V CB -0.347 31.585 31.823 0.183 0.000 0.648 67 V HN 0.335 nan 8.190 nan 0.000 0.447 68 L N -0.489 120.940 121.223 0.344 0.000 2.093 68 L HA -0.182 4.151 4.340 -0.012 0.000 0.208 68 L C 2.465 179.637 176.870 0.504 0.000 1.085 68 L CA 2.196 57.315 54.840 0.465 0.000 0.755 68 L CB -1.334 40.903 42.059 0.297 0.000 0.904 68 L HN 0.502 nan 8.230 nan 0.000 0.435 69 H N -0.899 118.334 119.070 0.272 0.000 2.387 69 H HA -0.151 4.397 4.556 -0.012 0.000 0.299 69 H C 2.531 177.988 175.328 0.214 0.000 1.090 69 H CA 1.918 58.111 56.048 0.241 0.000 1.332 69 H CB 0.237 30.083 29.762 0.139 0.000 1.386 69 H HN 0.203 nan 8.280 nan 0.000 0.516 70 S N -1.164 114.641 115.700 0.175 0.000 2.387 70 S HA -0.116 4.347 4.470 -0.012 0.000 0.226 70 S C 2.018 176.681 174.600 0.104 0.000 1.026 70 S CA 0.993 59.226 58.200 0.055 0.000 0.972 70 S CB -0.563 62.690 63.200 0.088 0.000 0.814 70 S HN 0.435 nan 8.310 nan 0.000 0.477 71 F N 1.904 121.954 119.950 0.166 0.000 2.126 71 F HA 0.024 4.540 4.527 -0.018 0.000 0.299 71 F C 2.622 178.312 175.800 -0.183 0.000 1.096 71 F CA 1.223 59.273 58.000 0.084 0.000 1.255 71 F CB -0.834 38.242 39.000 0.127 0.000 0.997 71 F HN 0.384 nan 8.300 nan 0.000 0.479 72 G N -0.546 108.290 108.800 0.061 0.000 2.442 72 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.219 72 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.219 72 G C 1.480 176.267 174.900 -0.187 0.000 1.141 72 G CA 0.971 45.931 45.100 -0.233 0.000 0.763 72 G HN 0.360 nan 8.290 nan 0.000 0.554 73 E N 0.096 120.235 120.200 -0.101 0.000 2.077 73 E HA -0.066 4.277 4.350 -0.012 0.000 0.193 73 E C 2.780 179.382 176.600 0.003 0.000 0.989 73 E CA 0.651 57.026 56.400 -0.042 0.000 0.800 73 E CB -0.327 29.234 29.700 -0.231 0.000 0.746 73 E HN 0.402 nan 8.360 nan 0.000 0.452 74 G N 0.998 109.775 108.800 -0.039 0.000 2.421 74 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.216 74 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.216 74 G C 1.753 176.609 174.900 -0.074 0.000 1.171 74 G CA 0.716 45.870 45.100 0.090 0.000 0.775 74 G HN 0.132 nan 8.290 nan 0.000 0.543 75 V N 0.569 120.299 119.914 -0.307 0.000 2.392 75 V HA -0.211 3.902 4.120 -0.012 0.000 0.249 75 V C 2.166 177.969 176.094 -0.485 0.000 1.059 75 V CA 2.116 64.103 62.300 -0.522 0.000 1.051 75 V CB -0.664 30.553 31.823 -1.008 0.000 0.658 75 V HN 0.578 nan 8.190 nan 0.000 0.455 76 H N -2.171 116.760 119.070 -0.233 0.000 2.526 76 H HA 0.167 4.716 4.556 -0.011 0.000 0.274 76 H C 0.422 175.430 175.328 -0.533 0.000 0.999 76 H CA 0.254 56.113 56.048 -0.315 0.000 1.157 76 H CB 0.091 29.669 29.762 -0.306 0.000 1.407 76 H HN 0.565 nan 8.280 nan 0.000 0.568 77 H N -0.467 118.573 119.070 -0.051 0.000 2.901 77 H HA 0.154 4.702 4.556 -0.013 0.000 0.227 77 H C 0.763 176.056 175.328 -0.058 0.000 1.390 77 H CA -0.117 55.897 56.048 -0.056 0.000 1.120 77 H CB 0.236 29.946 29.762 -0.087 0.000 2.131 77 H HN 0.180 nan 8.280 nan 0.000 0.549 78 L N -0.147 121.068 121.223 -0.013 0.000 2.261 78 L HA -0.145 4.187 4.340 -0.012 0.000 0.216 78 L C 0.996 177.861 176.870 -0.010 0.000 1.114 78 L CA 1.189 56.013 54.840 -0.027 0.000 0.777 78 L CB 0.104 42.118 42.059 -0.075 0.000 0.910 78 L HN 0.424 nan 8.230 nan 0.000 0.440 79 D N -0.888 119.512 120.400 0.000 0.000 2.349 79 D HA -0.032 4.601 4.640 -0.012 0.000 0.215 79 D C 0.822 177.125 176.300 0.005 0.000 1.016 79 D CA 0.614 54.613 54.000 -0.002 0.000 0.870 79 D CB 0.082 40.879 40.800 -0.005 0.000 0.917 79 D HN 0.295 nan 8.370 nan 0.000 0.524 80 N N 0.746 119.459 118.700 0.021 0.000 2.687 80 N HA 0.093 4.826 4.740 -0.012 0.000 0.275 80 N C 0.692 176.198 175.510 -0.008 0.000 1.789 80 N CA -0.034 53.013 53.050 -0.005 0.000 0.806 80 N CB 0.434 38.913 38.487 -0.013 0.000 1.256 80 N HN -0.078 nan 8.380 nan 0.000 0.500 81 L N 0.835 122.072 121.223 0.023 0.000 2.056 81 L HA -0.079 4.254 4.340 -0.012 0.000 0.207 81 L C 2.273 179.204 176.870 0.102 0.000 1.078 81 L CA 1.174 56.080 54.840 0.110 0.000 0.749 81 L CB -0.136 41.980 42.059 0.094 0.000 0.901 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 K N 0.079 120.462 120.400 -0.028 0.000 2.032 82 K HA -0.145 4.168 4.320 -0.012 0.000 0.209 82 K C 2.114 178.655 176.600 -0.100 0.000 1.048 82 K CA 1.485 57.700 56.287 -0.120 0.000 0.927 82 K CB -0.579 31.749 32.500 -0.287 0.000 0.712 82 K HN 0.386 nan 8.250 nan 0.000 0.441 83 G N 0.462 109.199 108.800 -0.105 0.000 2.402 83 G HA2 -0.214 3.738 3.960 -0.012 0.000 0.216 83 G HA3 -0.214 3.738 3.960 -0.012 0.000 0.216 83 G C 1.458 176.256 174.900 -0.170 0.000 1.162 83 G CA 1.150 46.179 45.100 -0.119 0.000 0.777 83 G HN 0.215 nan 8.290 nan 0.000 0.539 84 T N 0.548 114.966 114.554 -0.227 0.000 2.833 84 T HA -0.037 4.305 4.350 -0.012 0.000 0.269 84 T C 1.506 175.856 174.700 -0.585 0.000 1.054 84 T CA 0.802 62.629 62.100 -0.456 0.000 1.135 84 T CB -0.244 68.284 68.868 -0.566 0.000 0.869 84 T HN 0.296 nan 8.240 nan 0.000 0.466 85 F N 0.164 120.008 119.950 -0.177 0.000 2.653 85 F HA 0.516 5.040 4.527 -0.005 0.000 0.304 85 F C 2.009 177.719 175.800 -0.150 0.000 1.092 85 F CA -0.533 57.356 58.000 -0.185 0.000 1.279 85 F CB -0.162 38.696 39.000 -0.237 0.000 1.044 85 F HN 0.052 nan 8.300 nan 0.000 0.564 86 A N 0.786 123.599 122.820 -0.012 0.000 1.873 86 A HA -0.226 4.086 4.320 -0.012 0.000 0.218 86 A C 2.480 180.058 177.584 -0.011 0.000 1.193 86 A CA 2.269 54.299 52.037 -0.011 0.000 0.629 86 A CB -1.155 17.824 19.000 -0.035 0.000 0.826 86 A HN 0.327 nan 8.150 nan 0.000 0.447 87 A N -0.703 122.098 122.820 -0.030 0.000 1.933 87 A HA -0.005 4.308 4.320 -0.012 0.000 0.218 87 A C 2.175 179.766 177.584 0.012 0.000 1.175 87 A CA 1.507 53.532 52.037 -0.020 0.000 0.628 87 A CB -0.575 18.404 19.000 -0.036 0.000 0.814 87 A HN 0.490 nan 8.150 nan 0.000 0.444 88 L N -0.926 120.321 121.223 0.041 0.000 2.141 88 L HA -0.116 4.217 4.340 -0.012 0.000 0.209 88 L C 2.856 179.807 176.870 0.135 0.000 1.094 88 L CA 1.277 56.196 54.840 0.131 0.000 0.763 88 L CB -0.378 41.772 42.059 0.152 0.000 0.908 88 L HN 0.477 nan 8.230 nan 0.000 0.437 89 S N -0.164 115.543 115.700 0.013 0.000 2.368 89 S HA -0.196 4.267 4.470 -0.012 0.000 0.225 89 S C 1.821 176.385 174.600 -0.060 0.000 1.030 89 S CA 1.375 59.540 58.200 -0.058 0.000 0.999 89 S CB -0.055 63.109 63.200 -0.059 0.000 0.844 89 S HN 0.436 nan 8.310 nan 0.000 0.459 90 E N 0.393 120.566 120.200 -0.044 0.000 2.058 90 E HA -0.189 4.154 4.350 -0.012 0.000 0.194 90 E C 2.110 178.659 176.600 -0.084 0.000 0.997 90 E CA 1.487 57.843 56.400 -0.073 0.000 0.801 90 E CB -0.349 29.323 29.700 -0.048 0.000 0.746 90 E HN 0.432 nan 8.360 nan 0.000 0.450 91 L N 0.686 121.883 121.223 -0.044 0.000 1.989 91 L HA -0.202 4.130 4.340 -0.012 0.000 0.211 91 L C 2.049 178.824 176.870 -0.157 0.000 1.071 91 L CA 2.067 56.848 54.840 -0.100 0.000 0.749 91 L CB -0.453 41.545 42.059 -0.101 0.000 0.890 91 L HN 0.088 nan 8.230 nan 0.000 0.431 92 H N -1.805 117.221 119.070 -0.074 0.000 2.389 92 H HA -0.070 4.479 4.556 -0.012 0.000 0.299 92 H C 2.197 177.497 175.328 -0.046 0.000 1.081 92 H CA 1.838 57.880 56.048 -0.009 0.000 1.345 92 H CB -0.404 29.408 29.762 0.084 0.000 1.393 92 H HN 0.429 nan 8.280 nan 0.000 0.520 93 C N -0.170 119.057 119.300 -0.121 0.000 2.564 93 C HA -0.005 4.447 4.460 -0.012 0.000 0.281 93 C C 2.165 176.913 174.990 -0.403 0.000 1.314 93 C CA 0.377 59.104 59.018 -0.485 0.000 1.706 93 C CB -0.057 27.026 27.740 -1.095 0.000 2.109 93 C HN 0.582 nan 8.230 nan 0.000 0.502 94 D N 0.913 121.112 120.400 -0.335 0.000 2.194 94 D HA -0.047 4.585 4.640 -0.012 0.000 0.204 94 D C 2.145 178.176 176.300 -0.448 0.000 0.964 94 D CA 0.997 54.805 54.000 -0.321 0.000 0.846 94 D CB -0.265 40.441 40.800 -0.156 0.000 0.962 94 D HN 0.417 nan 8.370 nan 0.000 0.490 95 K N 0.178 120.379 120.400 -0.332 0.000 2.168 95 K HA 0.186 4.498 4.320 -0.012 0.000 0.201 95 K C 2.230 178.700 176.600 -0.216 0.000 1.049 95 K CA 0.219 56.367 56.287 -0.232 0.000 0.974 95 K CB 0.067 32.490 32.500 -0.129 0.000 0.792 95 K HN 0.185 nan 8.250 nan 0.000 0.463 96 L N -0.690 120.416 121.223 -0.194 0.000 2.408 96 L HA 0.120 4.453 4.340 -0.012 0.000 0.215 96 L C -0.254 176.734 176.870 0.196 0.000 1.081 96 L CA 0.171 55.020 54.840 0.015 0.000 0.840 96 L CB -0.403 41.625 42.059 -0.052 0.000 1.002 96 L HN 0.348 nan 8.230 nan 0.000 0.468 97 H N -1.382 117.796 119.070 0.180 0.000 2.826 97 H HA -0.110 4.437 4.556 -0.015 0.000 0.306 97 H C -0.251 175.248 175.328 0.285 0.000 1.235 97 H CA -0.168 56.040 56.048 0.266 0.000 1.150 97 H CB -1.963 27.924 29.762 0.210 0.000 1.409 97 H HN 0.010 nan 8.280 nan 0.000 0.420 98 V N 0.901 120.969 119.914 0.255 0.000 2.521 98 V HA -0.033 4.079 4.120 -0.012 0.000 0.286 98 V C 1.190 177.280 176.094 -0.006 0.000 1.034 98 V CA -0.036 62.270 62.300 0.012 0.000 1.045 98 V CB 1.137 32.864 31.823 -0.160 0.000 0.974 98 V HN 0.426 nan 8.190 nan 0.000 0.480 99 D N 6.923 127.278 120.400 -0.075 0.000 2.458 99 D HA 0.065 4.698 4.640 -0.012 0.000 0.243 99 D C -1.557 174.443 176.300 -0.500 0.000 1.146 99 D CA -1.289 52.575 54.000 -0.225 0.000 0.877 99 D CB 1.987 42.705 40.800 -0.136 0.000 1.176 99 D HN 0.268 nan 8.370 nan 0.000 0.461 100 P HA -0.139 nan 4.420 nan 0.000 0.221 100 P C 0.943 177.997 177.300 -0.410 0.000 1.145 100 P CA 0.797 63.510 63.100 -0.645 0.000 0.795 100 P CB 0.286 31.924 31.700 -0.103 0.000 0.775 101 E N 0.365 120.416 120.200 -0.247 0.000 2.160 101 E HA -0.187 4.155 4.350 -0.012 0.000 0.195 101 E C 1.661 178.199 176.600 -0.103 0.000 0.991 101 E CA 1.309 57.639 56.400 -0.116 0.000 0.810 101 E CB -0.918 28.734 29.700 -0.080 0.000 0.742 101 E HN 0.177 nan 8.360 nan 0.000 0.466 102 N N -0.412 118.176 118.700 -0.186 0.000 2.396 102 N HA -0.105 4.628 4.740 -0.012 0.000 0.180 102 N C 1.193 176.720 175.510 0.028 0.000 1.028 102 N CA 0.752 53.758 53.050 -0.072 0.000 0.893 102 N CB -0.197 38.278 38.487 -0.021 0.000 0.967 102 N HN 0.231 nan 8.380 nan 0.000 0.440 103 F N 1.709 121.675 119.950 0.027 0.000 2.146 103 F HA 0.019 4.545 4.527 -0.001 0.000 0.298 103 F C 2.440 178.260 175.800 0.034 0.000 1.096 103 F CA 0.548 58.551 58.000 0.004 0.000 1.275 103 F CB -0.721 38.251 39.000 -0.047 0.000 1.008 103 F HN -0.068 nan 8.300 nan 0.000 0.480 104 R N 0.102 120.716 120.500 0.190 0.000 2.075 104 R HA -0.077 4.256 4.340 -0.012 0.000 0.232 104 R C 2.288 178.642 176.300 0.089 0.000 1.126 104 R CA 1.001 57.178 56.100 0.127 0.000 0.963 104 R CB -0.614 29.734 30.300 0.080 0.000 0.858 104 R HN 0.272 nan 8.270 nan 0.000 0.435 105 L N 0.325 121.560 121.223 0.020 0.000 2.012 105 L HA -0.215 4.117 4.340 -0.012 0.000 0.210 105 L C 2.340 179.235 176.870 0.041 0.000 1.073 105 L CA 0.848 55.639 54.840 -0.083 0.000 0.748 105 L CB -0.485 41.367 42.059 -0.344 0.000 0.891 105 L HN 0.224 nan 8.230 nan 0.000 0.431 106 L N 0.307 121.600 121.223 0.118 0.000 2.083 106 L HA -0.064 4.269 4.340 -0.012 0.000 0.209 106 L C 2.313 179.296 176.870 0.189 0.000 1.083 106 L CA 2.089 57.041 54.840 0.186 0.000 0.752 106 L CB -1.171 41.047 42.059 0.264 0.000 0.899 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 G N -0.734 108.196 108.800 0.218 0.000 2.418 107 G HA2 -0.299 3.653 3.960 -0.012 0.000 0.217 107 G HA3 -0.299 3.653 3.960 -0.012 0.000 0.217 107 G C 1.455 176.422 174.900 0.113 0.000 1.158 107 G CA 0.749 45.966 45.100 0.195 0.000 0.771 107 G HN 0.442 nan 8.290 nan 0.000 0.545 108 N N 0.329 119.101 118.700 0.120 0.000 2.166 108 N HA -0.086 4.646 4.740 -0.012 0.000 0.186 108 N C 2.335 177.910 175.510 0.108 0.000 1.019 108 N CA 0.934 54.053 53.050 0.116 0.000 0.856 108 N CB -0.475 38.084 38.487 0.120 0.000 0.993 108 N HN 0.178 nan 8.380 nan 0.000 0.426 109 V N 1.414 121.400 119.914 0.120 0.000 2.343 109 V HA -0.186 3.927 4.120 -0.012 0.000 0.247 109 V C 2.359 178.473 176.094 0.034 0.000 1.051 109 V CA 1.060 63.422 62.300 0.104 0.000 1.036 109 V CB -0.543 31.366 31.823 0.144 0.000 0.654 109 V HN 0.218 nan 8.190 nan 0.000 0.451 110 L N 0.117 121.339 121.223 -0.001 0.000 2.042 110 L HA -0.132 4.201 4.340 -0.012 0.000 0.210 110 L C 2.360 179.173 176.870 -0.094 0.000 1.076 110 L CA 1.932 56.717 54.840 -0.093 0.000 0.749 110 L CB -0.667 41.237 42.059 -0.258 0.000 0.893 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 V N -1.039 118.861 119.914 -0.023 0.000 2.332 111 V HA -0.280 3.833 4.120 -0.012 0.000 0.248 111 V C 2.537 178.594 176.094 -0.061 0.000 1.055 111 V CA 1.655 63.963 62.300 0.013 0.000 1.038 111 V CB -0.493 31.430 31.823 0.168 0.000 0.651 111 V HN 0.382 nan 8.190 nan 0.000 0.450 112 V N -0.513 119.395 119.914 -0.009 0.000 2.427 112 V HA -0.186 3.927 4.120 -0.012 0.000 0.248 112 V C 2.356 178.402 176.094 -0.079 0.000 1.051 112 V CA 1.682 63.971 62.300 -0.017 0.000 1.048 112 V CB -0.220 31.616 31.823 0.022 0.000 0.666 112 V HN 0.419 nan 8.190 nan 0.000 0.456 113 V N -0.295 119.573 119.914 -0.077 0.000 2.453 113 V HA -0.195 3.918 4.120 -0.012 0.000 0.247 113 V C 2.265 178.308 176.094 -0.086 0.000 1.048 113 V CA 1.619 63.892 62.300 -0.046 0.000 1.049 113 V CB -0.435 31.377 31.823 -0.019 0.000 0.672 113 V HN 0.435 nan 8.190 nan 0.000 0.457 114 L N 0.191 121.255 121.223 -0.265 0.000 2.046 114 L HA -0.173 4.160 4.340 -0.012 0.000 0.208 114 L C 2.779 179.307 176.870 -0.569 0.000 1.077 114 L CA 1.630 56.217 54.840 -0.421 0.000 0.747 114 L CB -0.871 40.731 42.059 -0.761 0.000 0.896 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N 0.019 122.402 122.820 -0.729 0.000 1.883 115 A HA -0.273 4.040 4.320 -0.012 0.000 0.217 115 A C 2.445 179.949 177.584 -0.132 0.000 1.186 115 A CA 1.952 53.781 52.037 -0.348 0.000 0.624 115 A CB -0.639 18.333 19.000 -0.046 0.000 0.822 115 A HN 0.327 nan 8.150 nan 0.000 0.444 116 R N -1.662 118.749 120.500 -0.149 0.000 2.105 116 R HA -0.191 4.141 4.340 -0.012 0.000 0.239 116 R C 2.021 178.156 176.300 -0.276 0.000 1.135 116 R CA 1.979 57.969 56.100 -0.183 0.000 0.967 116 R CB -0.305 29.864 30.300 -0.218 0.000 0.861 116 R HN 0.747 nan 8.270 nan 0.000 0.442 117 H N -2.034 116.848 119.070 -0.313 0.000 2.448 117 H HA 0.009 4.557 4.556 -0.013 0.000 0.292 117 H C 1.065 176.027 175.328 -0.610 0.000 1.035 117 H CA 1.610 57.359 56.048 -0.499 0.000 1.349 117 H CB 0.226 29.561 29.762 -0.711 0.000 1.425 117 H HN 0.161 nan 8.280 nan 0.000 0.539 118 F N -0.502 119.428 119.950 -0.034 0.000 2.746 118 F HA 0.210 4.729 4.527 -0.014 0.000 0.297 118 F C 1.892 177.714 175.800 0.037 0.000 1.113 118 F CA 0.306 58.306 58.000 0.000 0.000 1.367 118 F CB 0.279 39.285 39.000 0.011 0.000 1.111 118 F HN 0.293 nan 8.300 nan 0.000 0.590 119 G N 1.182 110.064 108.800 0.137 0.000 2.596 119 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.295 119 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.295 119 G C 1.179 176.182 174.900 0.171 0.000 1.240 119 G CA 0.435 45.600 45.100 0.108 0.000 0.985 119 G HN 0.132 nan 8.290 nan 0.000 0.555 120 K N 1.146 121.621 120.400 0.123 0.000 2.360 120 K HA -0.016 4.297 4.320 -0.012 0.000 0.201 120 K C 1.888 178.564 176.600 0.127 0.000 1.046 120 K CA 1.516 57.870 56.287 0.111 0.000 0.945 120 K CB -0.387 32.155 32.500 0.071 0.000 0.750 120 K HN 0.520 nan 8.250 nan 0.000 0.464 121 D N -0.056 120.443 120.400 0.165 0.000 2.310 121 D HA -0.108 4.525 4.640 -0.012 0.000 0.212 121 D C 0.085 176.494 176.300 0.183 0.000 0.965 121 D CA 0.399 54.490 54.000 0.153 0.000 0.879 121 D CB -0.150 40.756 40.800 0.177 0.000 0.921 121 D HN 0.049 nan 8.370 nan 0.000 0.510 122 F N 2.565 122.561 119.950 0.076 0.000 2.605 122 F HA 0.114 4.632 4.527 -0.016 0.000 0.352 122 F C 0.765 176.592 175.800 0.044 0.000 1.236 122 F CA -0.776 57.253 58.000 0.047 0.000 1.267 122 F CB -0.488 38.564 39.000 0.086 0.000 1.632 122 F HN -0.282 nan 8.300 nan 0.000 0.639 123 T N 2.171 116.650 114.554 -0.126 0.000 2.813 123 T HA 0.188 4.531 4.350 -0.012 0.000 0.297 123 T C -1.605 172.981 174.700 -0.190 0.000 1.036 123 T CA -1.377 60.660 62.100 -0.105 0.000 1.044 123 T CB 0.998 69.823 68.868 -0.071 0.000 0.993 123 T HN 0.203 nan 8.240 nan 0.000 0.535 124 P HA -0.076 nan 4.420 nan 0.000 0.216 124 P C 1.274 178.508 177.300 -0.110 0.000 1.150 124 P CA 1.085 64.133 63.100 -0.085 0.000 0.843 124 P CB 0.039 31.719 31.700 -0.034 0.000 0.787 125 E N -0.977 119.164 120.200 -0.099 0.000 2.072 125 E HA -0.130 4.213 4.350 -0.012 0.000 0.191 125 E C 1.830 178.358 176.600 -0.120 0.000 0.985 125 E CA 0.715 57.064 56.400 -0.085 0.000 0.801 125 E CB -1.108 28.556 29.700 -0.060 0.000 0.750 125 E HN 0.099 nan 8.360 nan 0.000 0.452 126 L N 0.879 121.989 121.223 -0.187 0.000 2.093 126 L HA -0.142 4.191 4.340 -0.012 0.000 0.208 126 L C 2.289 178.982 176.870 -0.296 0.000 1.085 126 L CA 1.771 56.488 54.840 -0.204 0.000 0.755 126 L CB -0.504 41.413 42.059 -0.237 0.000 0.904 126 L HN 0.136 nan 8.230 nan 0.000 0.435 127 Q N -0.674 118.774 119.800 -0.586 0.000 2.096 127 Q HA -0.233 4.099 4.340 -0.012 0.000 0.204 127 Q C 2.140 178.108 176.000 -0.052 0.000 0.982 127 Q CA 1.985 57.538 55.803 -0.416 0.000 0.850 127 Q CB -0.219 28.347 28.738 -0.286 0.000 0.901 127 Q HN 0.609 nan 8.270 nan 0.000 0.422 128 A N 0.167 122.947 122.820 -0.068 0.000 1.883 128 A HA -0.221 4.091 4.320 -0.012 0.000 0.217 128 A C 2.274 179.854 177.584 -0.007 0.000 1.186 128 A CA 2.008 54.035 52.037 -0.017 0.000 0.624 128 A CB -0.841 18.142 19.000 -0.030 0.000 0.822 128 A HN 0.478 nan 8.150 nan 0.000 0.444 129 S N -1.546 114.134 115.700 -0.034 0.000 2.368 129 S HA -0.150 4.313 4.470 -0.012 0.000 0.225 129 S C 1.815 176.350 174.600 -0.107 0.000 1.030 129 S CA 1.504 59.656 58.200 -0.081 0.000 0.999 129 S CB -0.575 62.553 63.200 -0.120 0.000 0.844 129 S HN 0.640 nan 8.310 nan 0.000 0.459 130 Y N 2.178 122.483 120.300 0.008 0.000 2.274 130 Y HA -0.103 4.438 4.550 -0.015 0.000 0.290 130 Y C 2.763 178.710 175.900 0.078 0.000 1.145 130 Y CA 1.044 59.193 58.100 0.081 0.000 1.203 130 Y CB -0.227 38.361 38.460 0.213 0.000 0.984 130 Y HN 0.200 nan 8.280 nan 0.000 0.533 131 Q N 0.400 120.305 119.800 0.175 0.000 2.170 131 Q HA -0.173 4.159 4.340 -0.012 0.000 0.203 131 Q C 1.942 177.986 176.000 0.073 0.000 0.976 131 Q CA 1.342 57.221 55.803 0.126 0.000 0.858 131 Q CB -0.246 28.549 28.738 0.096 0.000 0.907 131 Q HN 0.531 nan 8.270 nan 0.000 0.433 132 K N -0.035 120.382 120.400 0.028 0.000 2.103 132 K HA -0.038 4.274 4.320 -0.012 0.000 0.204 132 K C 2.211 178.805 176.600 -0.010 0.000 1.052 132 K CA 0.912 57.200 56.287 0.001 0.000 0.945 132 K CB 0.029 32.513 32.500 -0.028 0.000 0.722 132 K HN -0.023 nan 8.250 nan 0.000 0.443 133 V N 1.665 121.557 119.914 -0.036 0.000 2.270 133 V HA -0.226 3.887 4.120 -0.012 0.000 0.245 133 V C 2.447 178.576 176.094 0.059 0.000 1.043 133 V CA 1.928 64.204 62.300 -0.040 0.000 1.014 133 V CB -0.521 31.213 31.823 -0.148 0.000 0.645 133 V HN 0.232 nan 8.190 nan 0.000 0.447 134 V N -0.647 119.348 119.914 0.135 0.000 2.515 134 V HA -0.122 3.991 4.120 -0.012 0.000 0.250 134 V C 2.463 178.628 176.094 0.118 0.000 1.058 134 V CA 1.854 64.277 62.300 0.205 0.000 1.064 134 V CB -1.362 30.592 31.823 0.218 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.436 124.304 122.820 0.079 0.000 1.902 135 A HA 0.053 4.366 4.320 -0.012 0.000 0.217 135 A C 2.408 180.002 177.584 0.016 0.000 1.181 135 A CA 1.983 54.053 52.037 0.055 0.000 0.623 135 A CB -1.515 17.515 19.000 0.049 0.000 0.818 135 A HN 0.710 nan 8.150 nan 0.000 0.443 136 G N -0.598 108.199 108.800 -0.004 0.000 2.418 136 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.217 136 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.217 136 G C 1.511 176.341 174.900 -0.116 0.000 1.158 136 G CA 1.248 46.325 45.100 -0.037 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.502 121.312 119.914 -0.172 0.000 2.358 137 V HA -0.106 4.007 4.120 -0.012 0.000 0.246 137 V C 3.326 179.124 176.094 -0.492 0.000 1.047 137 V CA 1.980 63.988 62.300 -0.486 0.000 1.035 137 V CB -0.817 30.687 31.823 -0.531 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.375 123.065 122.820 -0.216 0.000 1.883 138 A HA -0.294 4.019 4.320 -0.012 0.000 0.217 138 A C 2.041 179.595 177.584 -0.050 0.000 1.186 138 A CA 2.408 54.389 52.037 -0.094 0.000 0.624 138 A CB -0.923 18.132 19.000 0.092 0.000 0.822 138 A HN 0.696 nan 8.150 nan 0.000 0.444 139 N N -0.027 118.661 118.700 -0.020 0.000 2.120 139 N HA -0.090 4.643 4.740 -0.012 0.000 0.188 139 N C 1.936 177.432 175.510 -0.023 0.000 1.024 139 N CA 1.017 54.089 53.050 0.036 0.000 0.852 139 N CB -0.246 38.275 38.487 0.057 0.000 1.003 139 N HN 0.516 nan 8.380 nan 0.000 0.424 140 A N 1.048 123.789 122.820 -0.132 0.000 1.930 140 A HA -0.052 4.261 4.320 -0.012 0.000 0.217 140 A C 2.111 179.587 177.584 -0.181 0.000 1.175 140 A CA 0.934 52.887 52.037 -0.140 0.000 0.627 140 A CB -0.583 18.331 19.000 -0.143 0.000 0.815 140 A HN 0.186 nan 8.150 nan 0.000 0.443 141 L N -0.957 120.027 121.223 -0.398 0.000 2.201 141 L HA -0.101 4.232 4.340 -0.012 0.000 0.212 141 L C 2.624 179.330 176.870 -0.274 0.000 1.105 141 L CA 0.864 55.384 54.840 -0.534 0.000 0.775 141 L CB -0.171 41.187 42.059 -1.168 0.000 0.913 141 L HN 0.416 nan 8.230 nan 0.000 0.440 142 A N -2.170 120.626 122.820 -0.039 0.000 2.251 142 A HA -0.114 4.199 4.320 -0.012 0.000 0.209 142 A C 1.982 179.457 177.584 -0.182 0.000 1.187 142 A CA 0.096 52.231 52.037 0.163 0.000 0.823 142 A CB -0.791 18.367 19.000 0.264 0.000 0.846 142 A HN 0.432 nan 8.150 nan 0.000 0.486 143 H N 0.746 119.675 119.070 -0.235 0.000 2.353 143 H HA -0.066 4.481 4.556 -0.014 0.000 0.300 143 H C 0.915 176.120 175.328 -0.205 0.000 1.090 143 H CA 1.484 57.387 56.048 -0.242 0.000 1.327 143 H CB 0.215 29.912 29.762 -0.109 0.000 1.383 143 H HN 0.236 nan 8.280 nan 0.000 0.508 144 K N 0.384 120.660 120.400 -0.207 0.000 2.555 144 K HA -0.103 4.209 4.320 -0.012 0.000 0.193 144 K C 1.464 177.936 176.600 -0.213 0.000 1.032 144 K CA 0.422 56.573 56.287 -0.226 0.000 1.004 144 K CB -0.283 32.102 32.500 -0.191 0.000 0.804 144 K HN 0.552 nan 8.250 nan 0.000 0.496 145 Y N -0.252 119.955 120.300 -0.156 0.000 2.448 145 Y HA -0.024 4.526 4.550 0.001 0.000 0.289 145 Y C 1.170 177.120 175.900 0.083 0.000 1.114 145 Y CA 0.128 58.214 58.100 -0.023 0.000 1.235 145 Y CB 0.305 38.778 38.460 0.021 0.000 1.045 145 Y HN 0.179 nan 8.280 nan 0.000 0.554 146 H N 0.000 119.114 119.070 0.074 0.000 2.539 146 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 146 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 146 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496