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 1a9w_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHFTAEEKAA VTSLWSKMNV EEAGGEALGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE PSAILGNPKV KAHGKKVLTS FGDAIKNMDN LKPAFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVM VIILATHFGK EFTPEVQAAW QKLVSAVAIA 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 0.000 176.066 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 1 V CB 0.000 31.738 31.823 -0.142 0.000 1.184 2 H N 4.444 123.450 119.070 -0.107 0.000 2.463 2 H HA 0.875 5.431 4.556 0.001 0.000 0.332 2 H C -1.346 173.892 175.328 -0.150 0.000 1.127 2 H CA -0.474 55.552 56.048 -0.036 0.000 1.238 2 H CB 1.487 31.233 29.762 -0.027 0.000 1.478 2 H HN 0.673 nan 8.280 nan 0.000 0.499 3 F N 1.653 121.574 119.950 -0.049 0.000 2.469 3 F HA 0.460 4.988 4.527 0.000 0.000 0.332 3 F C 1.106 176.875 175.800 -0.051 0.000 1.103 3 F CA -0.308 57.657 58.000 -0.059 0.000 0.979 3 F CB 2.589 41.542 39.000 -0.077 0.000 1.137 3 F HN 0.882 nan 8.300 nan 0.000 0.463 4 T N -0.398 114.222 114.554 0.110 0.000 2.874 4 T HA 0.506 4.856 4.350 0.001 0.000 0.281 4 T C 1.116 175.854 174.700 0.064 0.000 0.994 4 T CA -0.212 61.922 62.100 0.055 0.000 1.015 4 T CB 1.530 70.406 68.868 0.013 0.000 1.028 4 T HN 0.684 nan 8.240 nan 0.000 0.523 5 A N 0.513 123.352 122.820 0.031 0.000 1.972 5 A HA -0.036 4.284 4.320 0.001 0.000 0.219 5 A C 2.259 179.850 177.584 0.012 0.000 1.169 5 A CA 1.304 53.351 52.037 0.017 0.000 0.635 5 A CB -0.835 18.169 19.000 0.008 0.000 0.810 5 A HN 0.952 nan 8.150 nan 0.000 0.446 6 E N -0.229 119.979 120.200 0.014 0.000 2.152 6 E HA -0.164 4.186 4.350 0.001 0.000 0.192 6 E C 1.823 178.431 176.600 0.012 0.000 0.983 6 E CA 1.161 57.566 56.400 0.009 0.000 0.818 6 E CB -0.142 29.561 29.700 0.005 0.000 0.758 6 E HN 0.763 nan 8.360 nan 0.000 0.467 7 E N 1.057 121.278 120.200 0.034 0.000 2.076 7 E HA -0.090 4.260 4.350 0.001 0.000 0.190 7 E C 1.942 178.550 176.600 0.012 0.000 0.979 7 E CA 0.601 57.035 56.400 0.057 0.000 0.807 7 E CB 0.056 29.843 29.700 0.145 0.000 0.761 7 E HN 0.115 nan 8.360 nan 0.000 0.454 8 K N 0.747 121.146 120.400 -0.002 0.000 2.209 8 K HA -0.076 4.244 4.320 0.001 0.000 0.204 8 K C 2.128 178.674 176.600 -0.091 0.000 1.048 8 K CA 0.890 57.110 56.287 -0.112 0.000 0.940 8 K CB -0.050 32.389 32.500 -0.101 0.000 0.729 8 K HN 0.034 nan 8.250 nan 0.000 0.451 9 A N 1.847 124.644 122.820 -0.039 0.000 1.855 9 A HA -0.076 4.244 4.320 0.001 0.000 0.215 9 A C 2.457 180.038 177.584 -0.005 0.000 1.191 9 A CA 1.694 53.721 52.037 -0.016 0.000 0.613 9 A CB -0.766 18.233 19.000 -0.001 0.000 0.829 9 A HN 0.291 nan 8.150 nan 0.000 0.442 10 A N -0.536 122.283 122.820 -0.003 0.000 1.917 10 A HA -0.063 4.257 4.320 0.001 0.000 0.219 10 A C 2.256 179.884 177.584 0.074 0.000 1.182 10 A CA 2.066 54.126 52.037 0.038 0.000 0.633 10 A CB -1.015 18.008 19.000 0.039 0.000 0.819 10 A HN 0.416 nan 8.150 nan 0.000 0.448 11 V N -0.386 119.457 119.914 -0.119 0.000 2.270 11 V HA -0.206 3.914 4.120 0.001 0.000 0.245 11 V C 2.712 178.817 176.094 0.017 0.000 1.043 11 V CA 2.436 64.549 62.300 -0.311 0.000 1.014 11 V CB -1.306 30.093 31.823 -0.707 0.000 0.645 11 V HN 0.619 nan 8.190 nan 0.000 0.447 12 T N -0.524 114.020 114.554 -0.016 0.000 2.915 12 T HA -0.138 4.212 4.350 0.001 0.000 0.269 12 T C 2.089 176.889 174.700 0.166 0.000 1.071 12 T CA 1.494 63.646 62.100 0.086 0.000 1.132 12 T CB -0.208 68.670 68.868 0.017 0.000 0.878 12 T HN 0.446 nan 8.240 nan 0.000 0.479 13 S N 1.290 117.064 115.700 0.124 0.000 2.368 13 S HA 0.017 4.488 4.470 0.001 0.000 0.225 13 S C 1.844 176.513 174.600 0.115 0.000 1.030 13 S CA 0.780 59.042 58.200 0.103 0.000 0.999 13 S CB -0.283 62.954 63.200 0.063 0.000 0.844 13 S HN 0.209 nan 8.310 nan 0.000 0.459 14 L N 0.299 121.619 121.223 0.162 0.000 2.162 14 L HA 0.135 4.476 4.340 0.001 0.000 0.205 14 L C 1.912 178.953 176.870 0.286 0.000 1.086 14 L CA 1.015 55.892 54.840 0.061 0.000 0.778 14 L CB -0.656 41.372 42.059 -0.051 0.000 0.928 14 L HN 0.498 nan 8.230 nan 0.000 0.446 15 W N -0.008 121.431 121.300 0.232 0.000 2.350 15 W HA -0.241 4.419 4.660 0.000 0.000 0.289 15 W C 2.174 178.787 176.519 0.156 0.000 1.215 15 W CA 1.457 58.938 57.345 0.226 0.000 1.236 15 W CB 0.122 29.702 29.460 0.200 0.000 1.130 15 W HN 0.176 nan 8.180 nan 0.000 0.541 16 S N 0.356 116.177 115.700 0.201 0.000 2.368 16 S HA -0.149 4.322 4.470 0.001 0.000 0.224 16 S C 1.323 175.946 174.600 0.039 0.000 1.029 16 S CA 1.304 59.556 58.200 0.087 0.000 0.988 16 S CB -0.268 62.998 63.200 0.110 0.000 0.838 16 S HN 0.279 nan 8.310 nan 0.000 0.462 17 K N 1.311 121.774 120.400 0.106 0.000 2.437 17 K HA 0.224 4.544 4.320 0.001 0.000 0.198 17 K C 0.373 177.062 176.600 0.148 0.000 1.024 17 K CA -0.029 56.345 56.287 0.144 0.000 1.148 17 K CB -0.144 32.514 32.500 0.263 0.000 0.860 17 K HN 0.523 nan 8.250 nan 0.000 0.515 18 M N -0.552 119.080 119.600 0.054 0.000 2.472 18 M HA 0.337 4.818 4.480 0.001 0.000 0.331 18 M C -0.338 175.866 176.300 -0.159 0.000 1.170 18 M CA -0.681 54.608 55.300 -0.020 0.000 1.009 18 M CB 1.213 33.856 32.600 0.071 0.000 1.672 18 M HN -0.281 nan 8.290 nan 0.000 0.453 19 N N 2.964 121.579 118.700 -0.142 0.000 2.543 19 N HA 0.009 4.750 4.740 0.001 0.000 0.289 19 N C 0.666 176.101 175.510 -0.125 0.000 1.223 19 N CA -0.038 52.930 53.050 -0.137 0.000 1.080 19 N CB 0.261 38.657 38.487 -0.151 0.000 1.450 19 N HN 0.718 nan 8.380 nan 0.000 0.501 20 V N 2.876 122.683 119.914 -0.178 0.000 2.568 20 V HA -0.182 3.938 4.120 0.001 0.000 0.253 20 V C 1.772 177.826 176.094 -0.066 0.000 1.072 20 V CA 1.734 63.935 62.300 -0.165 0.000 1.084 20 V CB -0.128 31.576 31.823 -0.199 0.000 0.676 20 V HN 0.545 nan 8.190 nan 0.000 0.469 21 E N 0.497 120.661 120.200 -0.060 0.000 1.999 21 E HA -0.155 4.196 4.350 0.001 0.000 0.194 21 E C 2.382 178.970 176.600 -0.020 0.000 0.995 21 E CA 1.832 58.212 56.400 -0.034 0.000 0.825 21 E CB -0.729 28.947 29.700 -0.040 0.000 0.777 21 E HN 0.810 nan 8.360 nan 0.000 0.459 22 E N 0.999 121.184 120.200 -0.026 0.000 2.208 22 E HA 0.064 4.414 4.350 0.001 0.000 0.193 22 E C 1.906 178.515 176.600 0.015 0.000 0.988 22 E CA 1.154 57.548 56.400 -0.010 0.000 0.828 22 E CB -0.567 29.117 29.700 -0.025 0.000 0.763 22 E HN 0.277 nan 8.360 nan 0.000 0.478 23 A N 0.642 123.477 122.820 0.024 0.000 2.119 23 A HA 0.309 4.629 4.320 0.001 0.000 0.217 23 A C 2.639 180.219 177.584 -0.007 0.000 1.153 23 A CA 1.513 53.561 52.037 0.018 0.000 0.692 23 A CB -0.601 18.405 19.000 0.009 0.000 0.799 23 A HN 0.542 nan 8.150 nan 0.000 0.458 24 G N -0.223 108.589 108.800 0.020 0.000 2.404 24 G HA2 0.087 4.047 3.960 0.001 0.000 0.214 24 G HA3 0.087 4.047 3.960 0.001 0.000 0.214 24 G C 1.495 176.418 174.900 0.039 0.000 1.189 24 G CA 0.976 46.105 45.100 0.049 0.000 0.789 24 G HN 0.622 nan 8.290 nan 0.000 0.533 25 G N 0.002 108.819 108.800 0.028 0.000 2.471 25 G HA2 -0.061 3.899 3.960 0.001 0.000 0.219 25 G HA3 -0.061 3.899 3.960 0.001 0.000 0.219 25 G C 1.567 176.468 174.900 0.000 0.000 1.125 25 G CA 0.841 45.955 45.100 0.023 0.000 0.775 25 G HN 0.372 nan 8.290 nan 0.000 0.548 26 E N 0.619 120.811 120.200 -0.013 0.000 2.072 26 E HA -0.057 4.293 4.350 0.001 0.000 0.191 26 E C 2.898 179.467 176.600 -0.053 0.000 0.985 26 E CA 0.977 57.353 56.400 -0.040 0.000 0.801 26 E CB -0.138 29.524 29.700 -0.063 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.452 27 A N 1.061 123.856 122.820 -0.042 0.000 1.872 27 A HA -0.142 4.178 4.320 0.001 0.000 0.214 27 A C 2.193 179.779 177.584 0.003 0.000 1.187 27 A CA 0.988 53.011 52.037 -0.025 0.000 0.614 27 A CB -0.646 18.355 19.000 0.001 0.000 0.826 27 A HN 0.249 nan 8.150 nan 0.000 0.442 28 L N 0.296 121.526 121.223 0.012 0.000 2.083 28 L HA -0.042 4.298 4.340 0.001 0.000 0.209 28 L C 2.384 179.218 176.870 -0.061 0.000 1.083 28 L CA 2.152 56.978 54.840 -0.022 0.000 0.752 28 L CB -1.014 41.027 42.059 -0.029 0.000 0.899 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -1.061 107.714 108.800 -0.042 0.000 2.421 29 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 29 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 29 G C 1.810 176.677 174.900 -0.055 0.000 1.171 29 G CA 0.691 45.764 45.100 -0.046 0.000 0.775 29 G HN 0.345 nan 8.290 nan 0.000 0.543 30 R N -0.711 119.757 120.500 -0.054 0.000 2.096 30 R HA 0.001 4.341 4.340 0.001 0.000 0.235 30 R C 2.496 178.751 176.300 -0.074 0.000 1.127 30 R CA 0.991 57.048 56.100 -0.072 0.000 0.968 30 R CB -0.401 29.858 30.300 -0.068 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 1.025 122.238 121.223 -0.017 0.000 2.017 31 L HA -0.161 4.179 4.340 0.001 0.000 0.208 31 L C 1.918 178.775 176.870 -0.023 0.000 1.073 31 L CA 1.701 56.570 54.840 0.049 0.000 0.745 31 L CB -0.317 41.797 42.059 0.091 0.000 0.894 31 L HN 0.136 nan 8.230 nan 0.000 0.432 32 L N -1.855 119.340 121.223 -0.048 0.000 2.141 32 L HA -0.167 4.173 4.340 0.001 0.000 0.209 32 L C 2.312 179.125 176.870 -0.094 0.000 1.094 32 L CA 0.728 55.534 54.840 -0.057 0.000 0.763 32 L CB -0.622 41.408 42.059 -0.048 0.000 0.908 32 L HN 0.144 nan 8.230 nan 0.000 0.437 33 V N -1.032 118.816 119.914 -0.110 0.000 2.346 33 V HA -0.150 3.971 4.120 0.001 0.000 0.244 33 V C 2.299 178.274 176.094 -0.198 0.000 1.037 33 V CA 1.133 63.360 62.300 -0.122 0.000 1.029 33 V CB 0.135 31.899 31.823 -0.100 0.000 0.663 33 V HN 0.161 nan 8.190 nan 0.000 0.454 34 V N -1.571 118.154 119.914 -0.315 0.000 2.488 34 V HA -0.083 4.038 4.120 0.001 0.000 0.246 34 V C 0.709 176.328 176.094 -0.792 0.000 1.046 34 V CA 1.205 63.169 62.300 -0.561 0.000 1.053 34 V CB -0.523 30.846 31.823 -0.757 0.000 0.679 34 V HN 0.583 nan 8.190 nan 0.000 0.458 35 Y N -0.622 119.469 120.300 -0.348 0.000 2.837 35 Y HA 0.400 4.951 4.550 0.001 0.000 0.356 35 Y C -1.804 173.593 175.900 -0.838 0.000 1.035 35 Y CA -3.279 54.311 58.100 -0.850 0.000 1.165 35 Y CB 0.393 38.282 38.460 -0.951 0.000 1.147 35 Y HN 0.161 nan 8.280 nan 0.000 0.628 36 P HA -0.232 nan 4.420 nan 0.000 0.217 36 P C 1.326 178.610 177.300 -0.026 0.000 1.151 36 P CA 2.145 65.177 63.100 -0.113 0.000 0.849 36 P CB -0.054 31.669 31.700 0.038 0.000 0.787 37 W N -0.069 121.300 121.300 0.115 0.000 2.468 37 W HA -0.098 4.563 4.660 0.000 0.000 0.262 37 W C 1.484 178.062 176.519 0.099 0.000 1.241 37 W CA 1.489 58.877 57.345 0.072 0.000 1.232 37 W CB -2.488 27.013 29.460 0.068 0.000 1.124 37 W HN -0.038 nan 8.180 nan 0.000 0.597 38 T N -1.860 112.627 114.554 -0.112 0.000 3.072 38 T HA -0.104 4.246 4.350 0.001 0.000 0.266 38 T C 1.503 176.377 174.700 0.290 0.000 1.127 38 T CA 1.254 63.480 62.100 0.210 0.000 1.107 38 T CB -0.475 68.463 68.868 0.116 0.000 0.910 38 T HN 0.467 nan 8.240 nan 0.000 0.513 39 Q N 0.474 120.354 119.800 0.134 0.000 2.364 39 Q HA 0.038 4.379 4.340 0.001 0.000 0.207 39 Q C 2.401 178.417 176.000 0.027 0.000 0.970 39 Q CA 0.669 56.550 55.803 0.130 0.000 0.888 39 Q CB -0.219 28.557 28.738 0.063 0.000 0.951 39 Q HN 0.567 nan 8.270 nan 0.000 0.469 40 R N 0.204 120.639 120.500 -0.108 0.000 2.120 40 R HA -0.142 4.198 4.340 0.001 0.000 0.234 40 R C 1.243 177.284 176.300 -0.432 0.000 1.123 40 R CA 1.265 57.180 56.100 -0.309 0.000 0.975 40 R CB 0.008 30.023 30.300 -0.476 0.000 0.866 40 R HN 0.186 nan 8.270 nan 0.000 0.446 41 F N -1.135 118.689 119.950 -0.210 0.000 2.512 41 F HA 0.069 4.596 4.527 0.001 0.000 0.296 41 F C 0.851 176.197 175.800 -0.757 0.000 1.110 41 F CA 0.492 58.200 58.000 -0.487 0.000 1.446 41 F CB 0.168 38.773 39.000 -0.659 0.000 1.092 41 F HN -0.063 nan 8.300 nan 0.000 0.554 42 F N -0.580 119.281 119.950 -0.148 0.000 2.684 42 F HA 0.160 4.687 4.527 0.000 0.000 0.298 42 F C 1.707 177.352 175.800 -0.258 0.000 1.120 42 F CA -0.712 56.983 58.000 -0.508 0.000 1.332 42 F CB -0.590 37.942 39.000 -0.780 0.000 0.986 42 F HN -0.100 nan 8.300 nan 0.000 0.524 43 D N 0.987 121.370 120.400 -0.029 0.000 2.172 43 D HA -0.209 4.431 4.640 0.001 0.000 0.196 43 D C 2.097 178.457 176.300 0.101 0.000 0.999 43 D CA 2.030 56.046 54.000 0.026 0.000 0.856 43 D CB 0.103 40.890 40.800 -0.023 0.000 0.934 43 D HN 0.311 nan 8.370 nan 0.000 0.453 44 S N -0.893 114.887 115.700 0.134 0.000 2.474 44 S HA -0.101 4.369 4.470 0.001 0.000 0.235 44 S C 1.856 176.685 174.600 0.381 0.000 0.997 44 S CA 0.123 58.457 58.200 0.223 0.000 0.949 44 S CB -0.703 62.627 63.200 0.217 0.000 0.766 44 S HN 0.113 nan 8.310 nan 0.000 0.517 45 F N 2.882 122.891 119.950 0.098 0.000 2.546 45 F HA 0.328 4.855 4.527 0.000 0.000 0.298 45 F C 2.016 177.850 175.800 0.057 0.000 1.120 45 F CA -0.166 57.885 58.000 0.085 0.000 1.456 45 F CB -1.074 37.990 39.000 0.107 0.000 1.088 45 F HN 0.530 nan 8.300 nan 0.000 0.572 46 G N -0.028 108.912 108.800 0.233 0.000 2.594 46 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 46 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 46 G C -0.124 174.841 174.900 0.109 0.000 1.163 46 G CA -0.320 44.860 45.100 0.133 0.000 1.074 46 G HN 0.259 nan 8.290 nan 0.000 0.589 47 N N 1.214 119.963 118.700 0.082 0.000 2.406 47 N HA 0.393 5.133 4.740 0.001 0.000 0.265 47 N C 0.467 176.017 175.510 0.066 0.000 1.203 47 N CA -0.076 53.011 53.050 0.062 0.000 0.945 47 N CB -0.126 38.387 38.487 0.042 0.000 1.165 47 N HN 0.434 nan 8.380 nan 0.000 0.485 48 L N 3.187 124.446 121.223 0.060 0.000 3.288 48 L HA 0.116 4.456 4.340 0.001 0.000 0.293 48 L C 1.591 178.480 176.870 0.032 0.000 1.294 48 L CA -0.206 54.664 54.840 0.051 0.000 1.006 48 L CB 0.451 42.548 42.059 0.064 0.000 1.407 48 L HN 0.506 nan 8.230 nan 0.000 0.592 49 S N -1.254 114.462 115.700 0.027 0.000 2.436 49 S HA 0.025 4.495 4.470 0.001 0.000 0.228 49 S C 0.910 175.517 174.600 0.011 0.000 1.014 49 S CA 0.432 58.643 58.200 0.019 0.000 0.950 49 S CB -0.013 63.198 63.200 0.018 0.000 0.784 49 S HN 0.459 nan 8.310 nan 0.000 0.504 50 S N -0.251 115.454 115.700 0.008 0.000 2.618 50 S HA 0.615 5.086 4.470 0.001 0.000 0.277 50 S C -2.900 171.698 174.600 -0.005 0.000 1.138 50 S CA -1.397 56.803 58.200 0.001 0.000 0.844 50 S CB 1.400 64.600 63.200 0.001 0.000 1.127 50 S HN -0.100 nan 8.310 nan 0.000 0.474 51 P HA -0.047 nan 4.420 nan 0.000 0.218 51 P C 1.277 178.568 177.300 -0.014 0.000 1.148 51 P CA 1.413 64.501 63.100 -0.020 0.000 0.822 51 P CB -0.029 31.656 31.700 -0.026 0.000 0.784 52 S N -0.460 115.235 115.700 -0.010 0.000 2.371 52 S HA -0.064 4.406 4.470 0.001 0.000 0.224 52 S C 2.083 176.682 174.600 -0.001 0.000 1.029 52 S CA 1.205 59.401 58.200 -0.007 0.000 0.978 52 S CB -1.057 62.140 63.200 -0.006 0.000 0.833 52 S HN 0.136 nan 8.310 nan 0.000 0.466 53 A N 1.547 124.369 122.820 0.004 0.000 1.930 53 A HA 0.027 4.347 4.320 0.001 0.000 0.217 53 A C 2.070 179.665 177.584 0.018 0.000 1.175 53 A CA 0.999 53.043 52.037 0.012 0.000 0.627 53 A CB -0.668 18.341 19.000 0.016 0.000 0.815 53 A HN 0.464 nan 8.150 nan 0.000 0.443 54 I N -0.565 120.013 120.570 0.014 0.000 2.202 54 I HA -0.227 3.944 4.170 0.001 0.000 0.242 54 I C 2.280 178.404 176.117 0.012 0.000 1.091 54 I CA 1.135 62.445 61.300 0.017 0.000 1.368 54 I CB -0.338 37.662 38.000 0.000 0.000 1.058 54 I HN 0.257 nan 8.210 nan 0.000 0.410 55 L N 0.363 121.586 121.223 -0.000 0.000 2.201 55 L HA -0.075 4.265 4.340 0.001 0.000 0.212 55 L C 2.460 179.331 176.870 0.001 0.000 1.105 55 L CA 1.248 56.085 54.840 -0.004 0.000 0.775 55 L CB -0.732 41.320 42.059 -0.013 0.000 0.913 55 L HN 0.296 nan 8.230 nan 0.000 0.440 56 G N -1.156 107.646 108.800 0.004 0.000 2.623 56 G HA2 -0.148 3.813 3.960 0.001 0.000 0.214 56 G HA3 -0.148 3.813 3.960 0.001 0.000 0.214 56 G C 0.740 175.645 174.900 0.008 0.000 1.138 56 G CA -0.284 44.818 45.100 0.003 0.000 0.794 56 G HN 0.227 nan 8.290 nan 0.000 0.535 57 N N 1.268 119.980 118.700 0.019 0.000 2.411 57 N HA 0.056 4.797 4.740 0.001 0.000 0.261 57 N C -1.469 174.047 175.510 0.010 0.000 1.248 57 N CA -1.005 52.061 53.050 0.027 0.000 0.885 57 N CB 1.796 40.321 38.487 0.063 0.000 1.062 57 N HN -0.075 nan 8.380 nan 0.000 0.471 58 P HA -0.075 nan 4.420 nan 0.000 0.217 58 P C 1.058 178.322 177.300 -0.060 0.000 1.150 58 P CA 1.899 64.982 63.100 -0.029 0.000 0.832 58 P CB 0.195 31.874 31.700 -0.035 0.000 0.787 59 K N -0.275 120.052 120.400 -0.122 0.000 2.288 59 K HA -0.004 4.317 4.320 0.001 0.000 0.201 59 K C 2.010 178.500 176.600 -0.183 0.000 1.048 59 K CA 1.324 57.425 56.287 -0.311 0.000 0.956 59 K CB -1.609 30.496 32.500 -0.658 0.000 0.746 59 K HN -0.010 nan 8.250 nan 0.000 0.461 60 V N 1.036 120.980 119.914 0.050 0.000 2.346 60 V HA -0.135 3.985 4.120 0.001 0.000 0.244 60 V C 3.161 179.321 176.094 0.111 0.000 1.037 60 V CA 2.257 64.661 62.300 0.174 0.000 1.029 60 V CB -0.258 31.633 31.823 0.112 0.000 0.663 60 V HN 0.707 nan 8.190 nan 0.000 0.454 61 K N 0.323 120.755 120.400 0.052 0.000 2.097 61 K HA -0.054 4.266 4.320 0.001 0.000 0.206 61 K C 2.227 178.855 176.600 0.046 0.000 1.049 61 K CA 1.823 58.132 56.287 0.037 0.000 0.933 61 K CB -1.180 31.328 32.500 0.013 0.000 0.717 61 K HN 0.577 nan 8.250 nan 0.000 0.442 62 A N 0.279 123.120 122.820 0.036 0.000 1.877 62 A HA -0.150 4.171 4.320 0.001 0.000 0.216 62 A C 2.283 179.922 177.584 0.092 0.000 1.186 62 A CA 2.127 54.186 52.037 0.037 0.000 0.620 62 A CB -0.736 18.261 19.000 -0.006 0.000 0.822 62 A HN 0.809 nan 8.150 nan 0.000 0.443 63 H N -0.461 118.646 119.070 0.061 0.000 2.457 63 H HA 0.044 4.601 4.556 0.001 0.000 0.294 63 H C 2.087 177.501 175.328 0.144 0.000 1.064 63 H CA 1.374 57.517 56.048 0.157 0.000 1.330 63 H CB -0.369 29.595 29.762 0.337 0.000 1.395 63 H HN 0.376 nan 8.280 nan 0.000 0.541 64 G N -0.269 108.608 108.800 0.129 0.000 2.418 64 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 64 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 64 G C 1.945 176.878 174.900 0.055 0.000 1.158 64 G CA 0.836 45.984 45.100 0.080 0.000 0.771 64 G HN 0.314 nan 8.290 nan 0.000 0.545 65 K N 0.443 120.869 120.400 0.044 0.000 2.063 65 K HA -0.023 4.297 4.320 0.001 0.000 0.208 65 K C 2.604 179.235 176.600 0.051 0.000 1.048 65 K CA 1.568 57.883 56.287 0.048 0.000 0.928 65 K CB -0.404 32.116 32.500 0.033 0.000 0.713 65 K HN 0.503 nan 8.250 nan 0.000 0.442 66 K N 0.136 120.531 120.400 -0.008 0.000 2.057 66 K HA -0.067 4.253 4.320 0.001 0.000 0.207 66 K C 2.195 178.795 176.600 -0.001 0.000 1.049 66 K CA 1.581 57.847 56.287 -0.034 0.000 0.931 66 K CB -0.438 31.980 32.500 -0.138 0.000 0.714 66 K HN 0.081 nan 8.250 nan 0.000 0.440 67 V N 1.660 121.562 119.914 -0.019 0.000 2.307 67 V HA -0.226 3.894 4.120 0.001 0.000 0.245 67 V C 2.253 178.517 176.094 0.284 0.000 1.045 67 V CA 1.359 63.722 62.300 0.105 0.000 1.024 67 V CB -0.379 31.530 31.823 0.142 0.000 0.651 67 V HN 0.211 nan 8.190 nan 0.000 0.449 68 L N -0.169 121.236 121.223 0.304 0.000 2.079 68 L HA -0.185 4.155 4.340 0.001 0.000 0.210 68 L C 2.543 179.727 176.870 0.525 0.000 1.081 68 L CA 2.307 57.418 54.840 0.452 0.000 0.752 68 L CB -0.677 41.554 42.059 0.287 0.000 0.896 68 L HN 0.344 nan 8.230 nan 0.000 0.433 69 T N -1.235 113.514 114.554 0.326 0.000 2.708 69 T HA -0.172 4.178 4.350 0.001 0.000 0.266 69 T C 1.950 176.783 174.700 0.222 0.000 1.037 69 T CA 1.599 63.867 62.100 0.282 0.000 1.146 69 T CB -0.356 68.603 68.868 0.152 0.000 0.865 69 T HN 0.639 nan 8.240 nan 0.000 0.435 70 S N 0.604 116.392 115.700 0.147 0.000 2.500 70 S HA -0.017 4.453 4.470 0.001 0.000 0.239 70 S C 1.642 176.294 174.600 0.086 0.000 0.989 70 S CA 0.590 58.816 58.200 0.044 0.000 0.951 70 S CB -0.700 62.521 63.200 0.035 0.000 0.759 70 S HN 0.356 nan 8.310 nan 0.000 0.523 71 F N 2.440 122.473 119.950 0.140 0.000 2.335 71 F HA 0.300 4.827 4.527 0.000 0.000 0.296 71 F C 2.556 178.192 175.800 -0.273 0.000 1.091 71 F CA 0.370 58.391 58.000 0.035 0.000 1.399 71 F CB -0.860 38.195 39.000 0.092 0.000 1.067 71 F HN 0.355 nan 8.300 nan 0.000 0.520 72 G N -0.700 108.068 108.800 -0.054 0.000 2.422 72 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 72 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 72 G C 1.100 175.895 174.900 -0.175 0.000 1.140 72 G CA 0.962 45.877 45.100 -0.308 0.000 0.775 72 G HN 0.277 nan 8.290 nan 0.000 0.545 73 D N 0.484 120.836 120.400 -0.080 0.000 2.269 73 D HA 0.149 4.789 4.640 0.001 0.000 0.208 73 D C 2.655 178.869 176.300 -0.142 0.000 0.963 73 D CA 0.875 54.797 54.000 -0.131 0.000 0.864 73 D CB 0.044 40.717 40.800 -0.211 0.000 0.936 73 D HN 0.330 nan 8.370 nan 0.000 0.505 74 A N 0.291 123.073 122.820 -0.063 0.000 1.897 74 A HA -0.074 4.246 4.320 0.001 0.000 0.215 74 A C 2.066 179.561 177.584 -0.148 0.000 1.181 74 A CA 0.686 52.741 52.037 0.030 0.000 0.620 74 A CB -0.563 18.538 19.000 0.169 0.000 0.821 74 A HN 0.163 nan 8.150 nan 0.000 0.443 75 I N 0.246 120.653 120.570 -0.271 0.000 2.361 75 I HA -0.225 3.946 4.170 0.001 0.000 0.251 75 I C 2.940 178.897 176.117 -0.265 0.000 1.133 75 I CA 1.642 62.722 61.300 -0.366 0.000 1.413 75 I CB -0.195 37.495 38.000 -0.517 0.000 1.073 75 I HN 0.384 nan 8.210 nan 0.000 0.424 76 K N 0.520 120.802 120.400 -0.197 0.000 2.366 76 K HA 0.020 4.340 4.320 0.001 0.000 0.198 76 K C 1.087 177.616 176.600 -0.120 0.000 1.044 76 K CA 1.354 57.561 56.287 -0.133 0.000 0.973 76 K CB -1.020 31.423 32.500 -0.095 0.000 0.767 76 K HN 0.604 nan 8.250 nan 0.000 0.475 77 N N -0.532 118.092 118.700 -0.127 0.000 2.433 77 N HA 0.265 5.006 4.740 0.001 0.000 0.270 77 N C 0.881 176.330 175.510 -0.102 0.000 1.354 77 N CA -0.249 52.744 53.050 -0.096 0.000 0.889 77 N CB 0.468 38.910 38.487 -0.075 0.000 1.285 77 N HN 0.157 nan 8.380 nan 0.000 0.503 78 M N 0.252 119.743 119.600 -0.182 0.000 2.195 78 M HA -0.194 4.286 4.480 0.001 0.000 0.260 78 M C 0.837 177.082 176.300 -0.092 0.000 1.066 78 M CA 1.616 56.759 55.300 -0.260 0.000 1.089 78 M CB -0.121 32.160 32.600 -0.532 0.000 1.377 78 M HN 0.254 nan 8.290 nan 0.000 0.411 79 D N -0.069 120.299 120.400 -0.053 0.000 2.123 79 D HA -0.044 4.596 4.640 0.001 0.000 0.200 79 D C 0.620 176.930 176.300 0.017 0.000 0.976 79 D CA 1.107 55.111 54.000 0.005 0.000 0.831 79 D CB -0.249 40.547 40.800 -0.007 0.000 0.974 79 D HN 0.205 nan 8.370 nan 0.000 0.469 80 N N 0.220 118.919 118.700 -0.001 0.000 2.623 80 N HA 0.228 4.968 4.740 0.001 0.000 0.256 80 N C 0.328 175.846 175.510 0.015 0.000 1.045 80 N CA -0.116 52.938 53.050 0.007 0.000 0.863 80 N CB 1.151 39.636 38.487 -0.003 0.000 1.182 80 N HN -0.065 nan 8.380 nan 0.000 0.523 81 L N 2.274 123.521 121.223 0.041 0.000 2.200 81 L HA 0.088 4.428 4.340 0.001 0.000 0.200 81 L C 2.595 179.539 176.870 0.124 0.000 1.072 81 L CA 0.755 55.651 54.840 0.093 0.000 0.787 81 L CB -0.327 41.786 42.059 0.089 0.000 0.957 81 L HN 0.545 nan 8.230 nan 0.000 0.459 82 K N 0.893 121.333 120.400 0.065 0.000 2.077 82 K HA -0.226 4.094 4.320 0.001 0.000 0.213 82 K C -0.015 176.619 176.600 0.056 0.000 1.051 82 K CA 2.357 58.675 56.287 0.051 0.000 0.929 82 K CB -2.569 29.942 32.500 0.017 0.000 0.715 82 K HN 0.332 nan 8.250 nan 0.000 0.451 83 P HA -0.005 nan 4.420 nan 0.000 0.219 83 P C 1.556 178.846 177.300 -0.017 0.000 1.150 83 P CA 1.387 64.491 63.100 0.006 0.000 0.814 83 P CB 0.066 31.762 31.700 -0.006 0.000 0.787 84 A N -1.342 121.460 122.820 -0.031 0.000 1.929 84 A HA -0.088 4.232 4.320 0.001 0.000 0.216 84 A C 1.476 178.899 177.584 -0.269 0.000 1.176 84 A CA 1.169 53.106 52.037 -0.166 0.000 0.628 84 A CB -1.492 17.365 19.000 -0.238 0.000 0.816 84 A HN 0.138 nan 8.150 nan 0.000 0.444 85 F N -0.419 119.479 119.950 -0.087 0.000 2.645 85 F HA 0.363 4.890 4.527 0.000 0.000 0.300 85 F C 2.081 177.837 175.800 -0.074 0.000 1.115 85 F CA 0.172 58.110 58.000 -0.103 0.000 1.355 85 F CB 0.052 38.953 39.000 -0.164 0.000 1.026 85 F HN 0.244 nan 8.300 nan 0.000 0.536 86 A N 0.502 123.362 122.820 0.067 0.000 2.015 86 A HA -0.107 4.213 4.320 0.001 0.000 0.219 86 A C 2.389 180.001 177.584 0.047 0.000 1.163 86 A CA 1.829 53.896 52.037 0.050 0.000 0.646 86 A CB -0.682 18.333 19.000 0.025 0.000 0.806 86 A HN 0.318 nan 8.150 nan 0.000 0.448 87 K N 0.036 120.450 120.400 0.024 0.000 2.062 87 K HA 0.190 4.510 4.320 0.001 0.000 0.205 87 K C 1.860 178.497 176.600 0.060 0.000 1.051 87 K CA 1.380 57.680 56.287 0.022 0.000 0.941 87 K CB -0.974 31.519 32.500 -0.011 0.000 0.719 87 K HN 0.490 nan 8.250 nan 0.000 0.440 88 L N 0.377 121.662 121.223 0.103 0.000 2.240 88 L HA -0.040 4.301 4.340 0.001 0.000 0.211 88 L C 2.885 179.921 176.870 0.277 0.000 1.106 88 L CA 1.096 56.063 54.840 0.213 0.000 0.793 88 L CB -0.137 42.088 42.059 0.277 0.000 0.927 88 L HN 0.470 nan 8.230 nan 0.000 0.446 89 S N 0.305 116.102 115.700 0.161 0.000 2.368 89 S HA -0.229 4.242 4.470 0.001 0.000 0.225 89 S C 2.177 176.917 174.600 0.233 0.000 1.030 89 S CA 1.770 60.056 58.200 0.143 0.000 0.999 89 S CB -0.011 63.228 63.200 0.065 0.000 0.844 89 S HN 0.521 nan 8.310 nan 0.000 0.459 90 E N 1.037 121.326 120.200 0.148 0.000 2.107 90 E HA 0.014 4.365 4.350 0.001 0.000 0.191 90 E C 1.932 178.572 176.600 0.066 0.000 0.982 90 E CA 1.313 57.775 56.400 0.102 0.000 0.809 90 E CB -1.095 28.639 29.700 0.057 0.000 0.756 90 E HN 0.530 nan 8.360 nan 0.000 0.459 91 L N 0.316 121.571 121.223 0.053 0.000 2.017 91 L HA -0.080 4.260 4.340 0.001 0.000 0.208 91 L C 2.352 179.166 176.870 -0.093 0.000 1.073 91 L CA 2.581 57.392 54.840 -0.050 0.000 0.745 91 L CB -0.539 41.454 42.059 -0.109 0.000 0.894 91 L HN 0.489 nan 8.230 nan 0.000 0.432 92 H N -2.414 116.718 119.070 0.105 0.000 2.502 92 H HA -0.076 4.480 4.556 0.001 0.000 0.283 92 H C 2.206 177.587 175.328 0.088 0.000 1.015 92 H CA 1.276 57.422 56.048 0.164 0.000 1.298 92 H CB -0.280 29.707 29.762 0.374 0.000 1.411 92 H HN 0.528 nan 8.280 nan 0.000 0.556 93 C N 0.424 119.822 119.300 0.164 0.000 2.961 93 C HA -0.074 4.387 4.460 0.001 0.000 0.287 93 C C 2.142 176.881 174.990 -0.418 0.000 1.310 93 C CA 0.945 59.815 59.018 -0.246 0.000 1.709 93 C CB -0.360 27.416 27.740 0.061 0.000 2.163 93 C HN 0.567 nan 8.230 nan 0.000 0.517 94 D N 0.478 120.713 120.400 -0.275 0.000 2.213 94 D HA 0.039 4.680 4.640 0.001 0.000 0.205 94 D C 2.328 178.382 176.300 -0.409 0.000 0.961 94 D CA 1.646 55.449 54.000 -0.329 0.000 0.853 94 D CB -0.280 40.453 40.800 -0.112 0.000 0.967 94 D HN 0.695 nan 8.370 nan 0.000 0.496 95 K N 0.828 121.064 120.400 -0.272 0.000 2.128 95 K HA 0.149 4.469 4.320 0.001 0.000 0.202 95 K C 2.205 178.694 176.600 -0.185 0.000 1.050 95 K CA 0.341 56.518 56.287 -0.183 0.000 0.966 95 K CB -0.683 31.756 32.500 -0.101 0.000 0.759 95 K HN 0.099 nan 8.250 nan 0.000 0.454 96 L N -1.484 119.616 121.223 -0.204 0.000 2.470 96 L HA 0.174 4.515 4.340 0.001 0.000 0.219 96 L C -0.100 176.798 176.870 0.047 0.000 1.071 96 L CA -0.175 54.624 54.840 -0.068 0.000 0.850 96 L CB 0.032 42.035 42.059 -0.094 0.000 1.040 96 L HN 0.544 nan 8.230 nan 0.000 0.475 97 H N -0.168 118.883 119.070 -0.033 0.000 2.819 97 H HA -0.089 4.468 4.556 0.000 0.000 0.323 97 H C -0.600 174.710 175.328 -0.029 0.000 1.243 97 H CA 0.055 56.065 56.048 -0.063 0.000 1.163 97 H CB -1.909 27.855 29.762 0.003 0.000 1.493 97 H HN 0.028 nan 8.280 nan 0.000 0.434 98 V N 0.943 120.806 119.914 -0.084 0.000 2.439 98 V HA 0.098 4.219 4.120 0.001 0.000 0.282 98 V C 0.942 176.952 176.094 -0.140 0.000 1.039 98 V CA -0.464 61.703 62.300 -0.222 0.000 0.913 98 V CB 1.972 33.587 31.823 -0.346 0.000 0.983 98 V HN 0.341 nan 8.190 nan 0.000 0.460 99 D N 5.631 125.971 120.400 -0.101 0.000 2.389 99 D HA 0.205 4.845 4.640 0.001 0.000 0.247 99 D C -1.532 174.606 176.300 -0.270 0.000 1.128 99 D CA -1.169 52.793 54.000 -0.064 0.000 0.884 99 D CB 1.639 42.424 40.800 -0.025 0.000 1.194 99 D HN 0.290 nan 8.370 nan 0.000 0.441 100 P HA -0.161 nan 4.420 nan 0.000 0.219 100 P C 0.834 177.956 177.300 -0.297 0.000 1.146 100 P CA 0.784 63.672 63.100 -0.353 0.000 0.808 100 P CB 0.206 31.884 31.700 -0.036 0.000 0.779 101 E N 0.050 120.151 120.200 -0.166 0.000 2.209 101 E HA -0.180 4.170 4.350 0.001 0.000 0.196 101 E C 1.650 178.188 176.600 -0.104 0.000 0.993 101 E CA 1.247 57.593 56.400 -0.090 0.000 0.819 101 E CB -0.871 28.799 29.700 -0.051 0.000 0.745 101 E HN 0.175 nan 8.360 nan 0.000 0.477 102 N N -0.546 118.034 118.700 -0.201 0.000 2.409 102 N HA -0.085 4.655 4.740 0.001 0.000 0.179 102 N C 1.093 176.559 175.510 -0.073 0.000 1.032 102 N CA 0.602 53.572 53.050 -0.132 0.000 0.898 102 N CB -0.146 38.272 38.487 -0.115 0.000 0.971 102 N HN 0.220 nan 8.380 nan 0.000 0.441 103 F N 1.918 121.852 119.950 -0.026 0.000 2.186 103 F HA 0.024 4.551 4.527 0.000 0.000 0.299 103 F C 2.190 177.976 175.800 -0.024 0.000 1.090 103 F CA 0.584 58.545 58.000 -0.064 0.000 1.307 103 F CB -0.450 38.464 39.000 -0.143 0.000 1.019 103 F HN -0.048 nan 8.300 nan 0.000 0.489 104 K N 0.225 120.709 120.400 0.140 0.000 2.097 104 K HA -0.095 4.226 4.320 0.001 0.000 0.205 104 K C 2.097 178.743 176.600 0.077 0.000 1.050 104 K CA 1.073 57.416 56.287 0.094 0.000 0.938 104 K CB -0.439 32.090 32.500 0.049 0.000 0.718 104 K HN 0.270 nan 8.250 nan 0.000 0.442 105 L N 0.664 121.898 121.223 0.019 0.000 2.046 105 L HA -0.185 4.156 4.340 0.001 0.000 0.208 105 L C 2.416 179.340 176.870 0.090 0.000 1.077 105 L CA 0.580 55.394 54.840 -0.044 0.000 0.747 105 L CB -0.421 41.458 42.059 -0.300 0.000 0.896 105 L HN 0.169 nan 8.230 nan 0.000 0.432 106 L N 0.314 121.619 121.223 0.136 0.000 2.093 106 L HA -0.040 4.300 4.340 0.001 0.000 0.208 106 L C 2.305 179.301 176.870 0.209 0.000 1.085 106 L CA 1.969 56.925 54.840 0.193 0.000 0.755 106 L CB -1.079 41.122 42.059 0.236 0.000 0.904 106 L HN 0.116 nan 8.230 nan 0.000 0.435 107 G N -0.701 108.229 108.800 0.217 0.000 2.418 107 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 107 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 107 G C 1.435 176.427 174.900 0.153 0.000 1.158 107 G CA 0.765 46.001 45.100 0.227 0.000 0.771 107 G HN 0.443 nan 8.290 nan 0.000 0.545 108 N N 0.477 119.260 118.700 0.138 0.000 2.084 108 N HA -0.102 4.638 4.740 0.001 0.000 0.190 108 N C 2.326 177.895 175.510 0.099 0.000 1.030 108 N CA 1.157 54.282 53.050 0.125 0.000 0.849 108 N CB -0.705 37.864 38.487 0.136 0.000 1.012 108 N HN 0.170 nan 8.380 nan 0.000 0.423 109 V N 1.287 121.271 119.914 0.117 0.000 2.490 109 V HA -0.215 3.905 4.120 0.001 0.000 0.250 109 V C 2.332 178.417 176.094 -0.014 0.000 1.061 109 V CA 1.293 63.635 62.300 0.069 0.000 1.064 109 V CB -0.450 31.437 31.823 0.106 0.000 0.670 109 V HN 0.223 nan 8.190 nan 0.000 0.461 110 M N 0.104 119.699 119.600 -0.010 0.000 2.067 110 M HA -0.128 4.352 4.480 0.001 0.000 0.260 110 M C 2.024 178.200 176.300 -0.207 0.000 1.069 110 M CA 1.948 57.175 55.300 -0.122 0.000 1.117 110 M CB -0.548 31.965 32.600 -0.145 0.000 1.334 110 M HN 0.131 nan 8.290 nan 0.000 0.407 111 V N 0.261 120.112 119.914 -0.104 0.000 2.392 111 V HA -0.283 3.838 4.120 0.001 0.000 0.249 111 V C 2.356 178.326 176.094 -0.206 0.000 1.059 111 V CA 1.885 64.123 62.300 -0.105 0.000 1.051 111 V CB -0.833 31.071 31.823 0.135 0.000 0.658 111 V HN 0.534 nan 8.190 nan 0.000 0.455 112 I N -0.609 119.887 120.570 -0.124 0.000 2.546 112 I HA -0.169 4.001 4.170 0.001 0.000 0.255 112 I C 2.259 178.229 176.117 -0.244 0.000 1.163 112 I CA 0.962 62.184 61.300 -0.131 0.000 1.457 112 I CB -0.242 37.725 38.000 -0.054 0.000 1.092 112 I HN 0.246 nan 8.210 nan 0.000 0.434 113 I N 0.851 121.240 120.570 -0.302 0.000 2.202 113 I HA -0.234 3.936 4.170 0.001 0.000 0.242 113 I C 2.525 178.297 176.117 -0.576 0.000 1.091 113 I CA 1.653 62.700 61.300 -0.421 0.000 1.368 113 I CB -1.016 36.746 38.000 -0.397 0.000 1.058 113 I HN 0.227 nan 8.210 nan 0.000 0.410 114 L N 0.622 121.479 121.223 -0.609 0.000 2.131 114 L HA -0.159 4.181 4.340 0.001 0.000 0.210 114 L C 2.752 179.196 176.870 -0.711 0.000 1.092 114 L CA 1.193 55.632 54.840 -0.669 0.000 0.759 114 L CB -0.798 40.642 42.059 -1.032 0.000 0.903 114 L HN 0.175 nan 8.230 nan 0.000 0.435 115 A N 0.489 122.848 122.820 -0.769 0.000 1.930 115 A HA -0.182 4.138 4.320 0.001 0.000 0.217 115 A C 2.461 179.959 177.584 -0.145 0.000 1.175 115 A CA 2.069 53.877 52.037 -0.383 0.000 0.627 115 A CB -0.831 18.102 19.000 -0.111 0.000 0.815 115 A HN 0.515 nan 8.150 nan 0.000 0.443 116 T N -3.665 110.777 114.554 -0.187 0.000 2.951 116 T HA -0.118 4.232 4.350 0.001 0.000 0.268 116 T C 1.755 176.439 174.700 -0.026 0.000 1.073 116 T CA 1.574 63.617 62.100 -0.094 0.000 1.134 116 T CB -0.468 68.338 68.868 -0.105 0.000 0.884 116 T HN 0.501 nan 8.240 nan 0.000 0.479 117 H N 0.222 119.106 119.070 -0.310 0.000 2.372 117 H HA 0.302 4.858 4.556 0.000 0.000 0.301 117 H C 1.294 176.260 175.328 -0.603 0.000 1.065 117 H CA 0.240 55.984 56.048 -0.507 0.000 1.364 117 H CB -0.381 28.939 29.762 -0.737 0.000 1.406 117 H HN 0.495 nan 8.280 nan 0.000 0.521 118 F N -0.432 119.518 119.950 -0.000 0.000 2.746 118 F HA 0.263 4.790 4.527 0.001 0.000 0.297 118 F C 1.958 177.792 175.800 0.056 0.000 1.113 118 F CA 0.444 58.459 58.000 0.025 0.000 1.367 118 F CB -0.103 38.927 39.000 0.051 0.000 1.111 118 F HN 0.272 nan 8.300 nan 0.000 0.590 119 G N 1.309 110.207 108.800 0.164 0.000 2.672 119 G HA2 -0.515 3.445 3.960 0.001 0.000 0.324 119 G HA3 -0.515 3.445 3.960 0.001 0.000 0.324 119 G C 1.491 176.502 174.900 0.185 0.000 1.286 119 G CA 1.521 46.703 45.100 0.137 0.000 1.004 119 G HN 0.471 nan 8.290 nan 0.000 0.548 120 K N -0.252 120.228 120.400 0.133 0.000 2.218 120 K HA 0.145 4.465 4.320 0.001 0.000 0.205 120 K C 2.836 179.518 176.600 0.137 0.000 1.046 120 K CA 2.922 59.279 56.287 0.116 0.000 0.933 120 K CB -1.533 31.015 32.500 0.079 0.000 0.728 120 K HN 1.839 nan 8.250 nan 0.000 0.454 121 E N -0.520 119.789 120.200 0.182 0.000 2.268 121 E HA 0.052 4.402 4.350 0.001 0.000 0.195 121 E C 1.044 177.758 176.600 0.190 0.000 0.995 121 E CA 0.635 57.139 56.400 0.174 0.000 0.836 121 E CB -0.484 29.343 29.700 0.212 0.000 0.763 121 E HN 0.684 nan 8.360 nan 0.000 0.491 122 F N 3.096 123.094 119.950 0.080 0.000 2.661 122 F HA 0.269 4.796 4.527 0.001 0.000 0.356 122 F C 1.067 176.892 175.800 0.042 0.000 1.244 122 F CA -0.179 57.847 58.000 0.043 0.000 1.290 122 F CB -0.524 38.517 39.000 0.069 0.000 1.677 122 F HN 0.078 nan 8.300 nan 0.000 0.649 123 T N 1.566 116.045 114.554 -0.125 0.000 2.748 123 T HA 0.172 4.523 4.350 0.001 0.000 0.304 123 T C -1.585 172.964 174.700 -0.251 0.000 1.041 123 T CA -1.334 60.687 62.100 -0.132 0.000 1.033 123 T CB 1.010 69.838 68.868 -0.066 0.000 0.995 123 T HN 0.175 nan 8.240 nan 0.000 0.536 124 P HA -0.042 nan 4.420 nan 0.000 0.218 124 P C 1.223 178.447 177.300 -0.127 0.000 1.148 124 P CA 0.959 63.980 63.100 -0.132 0.000 0.822 124 P CB 0.044 31.706 31.700 -0.063 0.000 0.784 125 E N -0.954 119.186 120.200 -0.101 0.000 2.072 125 E HA -0.096 4.254 4.350 0.001 0.000 0.191 125 E C 1.981 178.537 176.600 -0.074 0.000 0.985 125 E CA 0.856 57.215 56.400 -0.068 0.000 0.801 125 E CB -1.166 28.508 29.700 -0.043 0.000 0.750 125 E HN 0.031 nan 8.360 nan 0.000 0.452 126 V N 0.885 120.723 119.914 -0.126 0.000 2.358 126 V HA -0.251 3.870 4.120 0.001 0.000 0.246 126 V C 2.455 178.486 176.094 -0.105 0.000 1.047 126 V CA 1.872 64.121 62.300 -0.085 0.000 1.035 126 V CB -0.481 31.263 31.823 -0.131 0.000 0.658 126 V HN 0.291 nan 8.190 nan 0.000 0.452 127 Q N 0.103 119.637 119.800 -0.443 0.000 2.084 127 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 127 Q C 2.291 178.298 176.000 0.012 0.000 0.978 127 Q CA 1.960 57.553 55.803 -0.351 0.000 0.844 127 Q CB -0.267 28.223 28.738 -0.414 0.000 0.898 127 Q HN 0.623 nan 8.270 nan 0.000 0.426 128 A N 0.816 123.621 122.820 -0.025 0.000 1.908 128 A HA -0.184 4.137 4.320 0.001 0.000 0.218 128 A C 2.262 179.872 177.584 0.044 0.000 1.181 128 A CA 1.850 53.893 52.037 0.011 0.000 0.627 128 A CB -0.939 18.050 19.000 -0.019 0.000 0.818 128 A HN 0.570 nan 8.150 nan 0.000 0.445 129 A N -1.499 121.354 122.820 0.055 0.000 1.877 129 A HA -0.143 4.177 4.320 0.001 0.000 0.216 129 A C 1.974 179.597 177.584 0.065 0.000 1.186 129 A CA 1.397 53.459 52.037 0.042 0.000 0.620 129 A CB -0.933 18.066 19.000 -0.002 0.000 0.822 129 A HN 0.728 nan 8.150 nan 0.000 0.443 130 W N 0.085 121.447 121.300 0.104 0.000 2.374 130 W HA -0.127 4.534 4.660 0.001 0.000 0.288 130 W C 2.634 179.232 176.519 0.130 0.000 1.218 130 W CA 1.260 58.692 57.345 0.144 0.000 1.245 130 W CB -0.042 29.551 29.460 0.221 0.000 1.126 130 W HN 0.334 nan 8.180 nan 0.000 0.545 131 Q N 0.401 120.385 119.800 0.306 0.000 2.079 131 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 131 Q C 2.021 178.102 176.000 0.135 0.000 0.974 131 Q CA 1.402 57.325 55.803 0.200 0.000 0.840 131 Q CB -0.767 28.049 28.738 0.129 0.000 0.898 131 Q HN 0.377 nan 8.270 nan 0.000 0.430 132 K N 0.397 120.846 120.400 0.081 0.000 2.057 132 K HA -0.166 4.154 4.320 0.001 0.000 0.207 132 K C 2.122 178.781 176.600 0.097 0.000 1.049 132 K CA 0.825 57.104 56.287 -0.014 0.000 0.931 132 K CB -0.109 32.289 32.500 -0.169 0.000 0.714 132 K HN 0.063 nan 8.250 nan 0.000 0.440 133 L N 0.611 121.977 121.223 0.239 0.000 2.005 133 L HA -0.123 4.217 4.340 0.001 0.000 0.207 133 L C 1.995 178.990 176.870 0.210 0.000 1.072 133 L CA 1.435 56.449 54.840 0.289 0.000 0.744 133 L CB -0.610 41.457 42.059 0.014 0.000 0.895 133 L HN -0.052 nan 8.230 nan 0.000 0.433 134 V N -0.490 119.568 119.914 0.241 0.000 2.392 134 V HA -0.303 3.817 4.120 0.001 0.000 0.249 134 V C 2.610 178.789 176.094 0.142 0.000 1.059 134 V CA 2.007 64.462 62.300 0.259 0.000 1.051 134 V CB -0.520 31.466 31.823 0.272 0.000 0.658 134 V HN 0.579 nan 8.190 nan 0.000 0.455 135 S N -0.244 115.516 115.700 0.101 0.000 2.383 135 S HA -0.100 4.370 4.470 0.001 0.000 0.227 135 S C 2.157 176.759 174.600 0.002 0.000 1.026 135 S CA 1.222 59.449 58.200 0.044 0.000 0.981 135 S CB -0.350 62.864 63.200 0.023 0.000 0.818 135 S HN 0.675 nan 8.310 nan 0.000 0.472 136 A N 1.188 124.020 122.820 0.020 0.000 1.898 136 A HA -0.015 4.306 4.320 0.001 0.000 0.216 136 A C 2.307 179.822 177.584 -0.115 0.000 1.181 136 A CA 1.344 53.377 52.037 -0.007 0.000 0.620 136 A CB -0.840 18.222 19.000 0.102 0.000 0.819 136 A HN 0.338 nan 8.150 nan 0.000 0.442 137 V N -0.023 119.793 119.914 -0.164 0.000 2.343 137 V HA -0.239 3.881 4.120 0.001 0.000 0.247 137 V C 3.034 178.829 176.094 -0.498 0.000 1.051 137 V CA 1.859 63.879 62.300 -0.466 0.000 1.036 137 V CB -1.280 30.263 31.823 -0.467 0.000 0.654 137 V HN 0.605 nan 8.190 nan 0.000 0.451 138 A N 0.953 123.620 122.820 -0.254 0.000 1.902 138 A HA -0.174 4.147 4.320 0.001 0.000 0.217 138 A C 2.124 179.602 177.584 -0.177 0.000 1.181 138 A CA 2.058 53.991 52.037 -0.174 0.000 0.623 138 A CB -0.600 18.406 19.000 0.010 0.000 0.818 138 A HN 0.718 nan 8.150 nan 0.000 0.443 139 I N -3.769 116.713 120.570 -0.146 0.000 3.428 139 I HA 0.210 4.380 4.170 0.001 0.000 0.286 139 I C 2.031 178.044 176.117 -0.173 0.000 1.287 139 I CA 0.952 62.177 61.300 -0.126 0.000 1.396 139 I CB -0.201 37.755 38.000 -0.073 0.000 1.062 139 I HN 0.159 nan 8.210 nan 0.000 0.471 140 A N 1.872 124.539 122.820 -0.255 0.000 1.930 140 A HA 0.129 4.449 4.320 0.001 0.000 0.215 140 A C 2.175 179.596 177.584 -0.272 0.000 1.176 140 A CA 0.864 52.760 52.037 -0.236 0.000 0.632 140 A CB -0.613 18.207 19.000 -0.300 0.000 0.819 140 A HN 0.475 nan 8.150 nan 0.000 0.445 141 L N -0.706 120.237 121.223 -0.468 0.000 2.395 141 L HA 0.020 4.360 4.340 0.001 0.000 0.218 141 L C 2.205 178.782 176.870 -0.488 0.000 1.130 141 L CA 0.822 55.326 54.840 -0.559 0.000 0.826 141 L CB -0.041 41.307 42.059 -1.185 0.000 0.941 141 L HN 0.363 nan 8.230 nan 0.000 0.451 142 A N -1.746 120.830 122.820 -0.406 0.000 2.476 142 A HA 0.193 4.513 4.320 0.001 0.000 0.263 142 A C 1.934 179.361 177.584 -0.262 0.000 1.342 142 A CA 0.564 52.299 52.037 -0.503 0.000 0.926 142 A CB -1.274 17.562 19.000 -0.272 0.000 1.019 142 A HN 0.546 nan 8.150 nan 0.000 0.515 143 H N 0.057 119.035 119.070 -0.154 0.000 2.326 143 H HA -0.057 4.500 4.556 0.001 0.000 0.301 143 H C 2.022 177.383 175.328 0.054 0.000 1.081 143 H CA 1.803 57.831 56.048 -0.033 0.000 1.334 143 H CB -0.202 29.554 29.762 -0.010 0.000 1.385 143 H HN 0.323 nan 8.280 nan 0.000 0.504 144 K N 0.001 120.489 120.400 0.146 0.000 2.097 144 K HA -0.016 4.305 4.320 0.001 0.000 0.206 144 K C 0.228 177.062 176.600 0.390 0.000 1.049 144 K CA 1.002 57.461 56.287 0.286 0.000 0.933 144 K CB -0.290 32.438 32.500 0.381 0.000 0.717 144 K HN 0.747 nan 8.250 nan 0.000 0.442 145 Y N 0.000 120.341 120.300 0.068 0.000 2.660 145 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 145 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 145 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758