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 1hkl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PKQGLEWIGR DATA SEQUENCE IPANVDTKYD PKFQDKATIT ADTSSKTTYL QLSSLTSEDT AVYYcASYYG DATA SEQUENCE IYWGQGTTLT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 V N -0.695 119.194 119.914 -0.042 0.000 2.385 2 V HA 0.249 nan 4.120 nan 0.000 0.269 2 V C -0.930 175.054 176.094 -0.183 0.000 1.043 2 V CA -0.698 61.538 62.300 -0.107 0.000 0.906 2 V CB -0.840 31.033 31.823 0.083 0.000 0.995 2 V HN 0.124 8.315 8.190 0.002 0.000 0.467 3 Q N 2.103 121.780 119.800 -0.205 0.000 2.943 3 Q HA 0.347 nan 4.340 nan 0.000 0.328 3 Q C -1.625 174.322 176.000 -0.087 0.000 0.934 3 Q CA -2.362 53.378 55.803 -0.106 0.000 0.782 3 Q CB 2.147 30.868 28.738 -0.029 0.000 1.470 3 Q HN -0.161 7.950 8.270 -0.266 0.000 0.503 4 L N 0.530 121.766 121.223 0.022 0.000 2.318 4 L HA 0.407 nan 4.340 nan 0.000 0.277 4 L C -1.126 175.739 176.870 -0.008 0.000 1.008 4 L CA -0.966 53.877 54.840 0.006 0.000 0.846 4 L CB 0.234 42.335 42.059 0.070 0.000 1.220 4 L HN 0.353 8.623 8.230 0.065 0.000 0.423 5 Q N 3.388 123.163 119.800 -0.043 0.000 2.314 5 Q HA -0.010 nan 4.340 nan 0.000 0.258 5 Q C -1.028 174.970 176.000 -0.004 0.000 0.954 5 Q CA -0.130 55.661 55.803 -0.020 0.000 0.890 5 Q CB 0.984 29.701 28.738 -0.035 0.000 1.210 5 Q HN 0.562 8.783 8.270 -0.082 0.000 0.410 6 Q N 2.159 121.973 119.800 0.024 0.000 2.413 6 Q HA 0.528 nan 4.340 nan 0.000 0.276 6 Q C -0.931 175.108 176.000 0.064 0.000 1.099 6 Q CA -1.839 53.997 55.803 0.054 0.000 0.814 6 Q CB 4.030 32.803 28.738 0.058 0.000 1.379 6 Q HN 0.219 8.504 8.270 0.026 0.000 0.436 7 S N 2.284 118.041 115.700 0.095 0.000 2.587 7 S HA 0.032 nan 4.470 nan 0.000 0.260 7 S C 0.010 174.646 174.600 0.059 0.000 1.353 7 S CA 0.447 58.693 58.200 0.077 0.000 0.995 7 S CB 0.617 63.871 63.200 0.091 0.000 0.912 7 S HN 0.321 8.714 8.310 0.138 0.000 0.568 8 G N -1.764 107.062 108.800 0.045 0.000 2.616 8 G HA2 0.019 nan 3.960 nan 0.000 0.268 8 G HA3 0.019 nan 3.960 nan 0.000 0.268 8 G C -0.558 174.363 174.900 0.034 0.000 1.213 8 G CA -0.918 44.201 45.100 0.033 0.000 0.926 8 G HN 0.022 8.338 8.290 0.044 0.000 0.523 9 A N -0.634 122.200 122.820 0.025 0.000 2.511 9 A HA 0.022 nan 4.320 nan 0.000 0.242 9 A C -0.646 176.956 177.584 0.029 0.000 1.069 9 A CA 0.945 52.998 52.037 0.026 0.000 0.763 9 A CB 0.395 19.401 19.000 0.009 0.000 1.001 9 A HN 0.082 8.242 8.150 0.017 0.000 0.498 10 E N 1.733 121.958 120.200 0.042 0.000 2.199 10 E HA 0.309 nan 4.350 nan 0.000 0.269 10 E C -1.900 174.735 176.600 0.059 0.000 0.899 10 E CA -1.526 54.900 56.400 0.042 0.000 0.772 10 E CB 3.397 33.117 29.700 0.033 0.000 1.155 10 E HN 0.421 8.814 8.360 0.054 0.000 0.408 11 L N 3.940 125.202 121.223 0.065 0.000 2.353 11 L HA 0.531 nan 4.340 nan 0.000 0.270 11 L C -1.328 175.608 176.870 0.109 0.000 1.003 11 L CA -0.713 54.191 54.840 0.106 0.000 0.862 11 L CB 0.807 42.935 42.059 0.116 0.000 1.221 11 L HN 0.153 8.415 8.230 0.054 0.000 0.430 12 V N 2.218 122.196 119.914 0.107 0.000 3.019 12 V HA 0.519 nan 4.120 nan 0.000 0.317 12 V C -1.475 174.671 176.094 0.085 0.000 1.094 12 V CA -3.273 59.074 62.300 0.078 0.000 1.000 12 V CB 3.602 35.452 31.823 0.046 0.000 1.060 12 V HN 0.473 8.735 8.190 0.119 0.000 0.443 13 K N 0.099 120.532 120.400 0.055 0.000 2.118 13 K HA 0.447 nan 4.320 nan 0.000 0.264 13 K C -2.040 174.577 176.600 0.030 0.000 1.000 13 K CA -2.971 53.339 56.287 0.038 0.000 0.929 13 K CB -0.468 32.044 32.500 0.019 0.000 1.021 13 K HN 0.305 8.581 8.250 0.043 0.000 0.463 14 P HA -0.195 nan 4.420 nan 0.000 0.266 14 P C -0.830 176.476 177.300 0.009 0.000 1.215 14 P CA 0.797 63.908 63.100 0.019 0.000 0.763 14 P CB -0.237 31.469 31.700 0.011 0.000 0.806 15 G N 3.788 112.593 108.800 0.009 0.000 2.612 15 G HA2 -0.304 nan 3.960 nan 0.000 0.200 15 G HA3 -0.304 nan 3.960 nan 0.000 0.200 15 G C -1.106 173.792 174.900 -0.004 0.000 1.053 15 G CA -0.092 45.008 45.100 0.001 0.000 0.707 15 G HN 0.582 8.774 8.290 0.015 0.106 0.497 16 A N 0.991 123.810 122.820 -0.002 0.000 2.261 16 A HA 0.198 nan 4.320 nan 0.000 0.275 16 A C -1.900 175.674 177.584 -0.016 0.000 1.246 16 A CA -0.093 51.938 52.037 -0.009 0.000 0.810 16 A CB 0.530 19.527 19.000 -0.004 0.000 1.168 16 A HN -0.515 7.578 8.150 0.004 0.060 0.506 17 S N -4.055 111.628 115.700 -0.028 0.000 2.634 17 S HA 0.838 nan 4.470 nan 0.000 0.296 17 S C -0.451 174.117 174.600 -0.053 0.000 1.104 17 S CA -1.249 56.923 58.200 -0.046 0.000 0.920 17 S CB 3.173 66.339 63.200 -0.057 0.000 1.111 17 S HN -0.123 8.171 8.310 -0.027 0.000 0.493 18 V N -6.799 113.066 119.914 -0.082 0.000 3.102 18 V HA 0.537 nan 4.120 nan 0.000 0.312 18 V C -2.302 173.716 176.094 -0.127 0.000 1.135 18 V CA -2.336 59.909 62.300 -0.092 0.000 1.022 18 V CB 2.973 34.734 31.823 -0.104 0.000 1.056 18 V HN 0.711 8.736 8.190 -0.099 0.105 0.436 19 K N 1.676 122.011 120.400 -0.109 0.000 2.637 19 K HA 0.567 nan 4.320 nan 0.000 0.248 19 K C -0.535 176.026 176.600 -0.065 0.000 0.971 19 K CA -0.070 56.151 56.287 -0.110 0.000 0.858 19 K CB 1.736 34.182 32.500 -0.090 0.000 1.170 19 K HN 0.172 8.375 8.250 -0.078 0.000 0.443 20 L N 6.958 128.102 121.223 -0.133 0.000 2.331 20 L HA 0.606 nan 4.340 nan 0.000 0.275 20 L C -0.931 175.968 176.870 0.048 0.000 1.022 20 L CA -1.236 53.574 54.840 -0.051 0.000 0.812 20 L CB 2.304 44.291 42.059 -0.118 0.000 1.257 20 L HN 0.861 8.828 8.230 -0.258 0.108 0.435 21 S N 0.317 116.135 115.700 0.198 0.000 2.638 21 S HA 0.743 nan 4.470 nan 0.000 0.302 21 S C -1.887 172.870 174.600 0.262 0.000 1.096 21 S CA -2.062 56.242 58.200 0.173 0.000 0.953 21 S CB 2.780 66.035 63.200 0.091 0.000 1.107 21 S HN 0.119 8.537 8.310 0.179 0.000 0.503 22 c N 0.831 119.508 118.600 0.128 0.000 2.599 22 c HA 0.466 nan 4.570 nan 0.000 0.354 22 c C -1.773 172.273 174.090 -0.073 0.000 1.092 22 c CA -0.272 56.064 56.329 0.012 0.000 1.280 22 c CB 1.568 43.983 42.510 -0.159 0.000 1.829 22 c HN 0.155 8.371 8.230 -0.024 0.000 0.454 23 T N 9.429 123.936 114.554 -0.078 0.000 2.859 23 T HA 0.652 nan 4.350 nan 0.000 0.281 23 T C -1.815 172.793 174.700 -0.152 0.000 1.005 23 T CA -0.933 61.102 62.100 -0.108 0.000 1.025 23 T CB 2.378 71.193 68.868 -0.090 0.000 0.977 23 T HN 0.862 8.956 8.240 -0.055 0.112 0.458 24 A N 4.144 126.833 122.820 -0.218 0.000 2.306 24 A HA 0.728 nan 4.320 nan 0.000 0.314 24 A C -1.428 175.832 177.584 -0.539 0.000 1.164 24 A CA -2.428 49.330 52.037 -0.465 0.000 0.822 24 A CB 1.546 20.242 19.000 -0.507 0.000 1.130 24 A HN 0.550 8.594 8.150 -0.177 0.000 0.496 25 S N 4.176 119.451 115.700 -0.709 0.000 2.438 25 S HA 0.262 nan 4.470 nan 0.000 0.316 25 S C -0.125 174.132 174.600 -0.572 0.000 1.084 25 S CA -0.537 57.377 58.200 -0.475 0.000 1.107 25 S CB 0.575 63.595 63.200 -0.300 0.000 0.981 25 S HN 0.123 7.904 8.310 -0.881 0.000 0.466 26 G N 7.337 115.923 108.800 -0.356 0.000 4.933 26 G HA2 -0.391 nan 3.960 nan 0.000 0.285 26 G HA3 -0.391 nan 3.960 nan 0.000 0.285 26 G C -1.127 173.674 174.900 -0.166 0.000 1.596 26 G CA 0.186 45.162 45.100 -0.206 0.000 1.081 26 G HN 0.338 8.460 8.290 -0.279 0.000 0.710 27 F N 3.494 123.416 119.950 -0.046 0.000 2.529 27 F HA 0.007 nan 4.527 nan 0.000 0.365 27 F C -0.886 174.906 175.800 -0.014 0.000 1.102 27 F CA -1.720 56.270 58.000 -0.016 0.000 1.271 27 F CB -0.019 38.992 39.000 0.018 0.000 1.120 27 F HN -0.471 7.622 8.300 -0.345 0.000 0.579 28 N N 1.908 120.690 118.700 0.138 0.000 2.478 28 N HA 0.180 nan 4.740 nan 0.000 0.275 28 N C 0.886 176.486 175.510 0.151 0.000 1.221 28 N CA -1.431 51.663 53.050 0.073 0.000 0.979 28 N CB 1.793 40.300 38.487 0.034 0.000 1.202 28 N HN -0.446 8.266 8.380 0.163 -0.235 0.564 29 I N -6.500 114.137 120.570 0.113 0.000 2.614 29 I HA -0.170 nan 4.170 nan 0.000 0.258 29 I C 0.870 177.071 176.117 0.140 0.000 1.189 29 I CA 2.781 64.170 61.300 0.148 0.000 1.462 29 I CB -0.257 37.813 38.000 0.117 0.000 1.092 29 I HN 0.331 8.582 8.210 0.068 0.000 0.442 30 K N -1.017 119.437 120.400 0.090 0.000 2.002 30 K HA -0.260 nan 4.320 nan 0.000 0.209 30 K C 1.652 178.263 176.600 0.019 0.000 1.048 30 K CA 2.496 58.820 56.287 0.061 0.000 0.930 30 K CB -0.058 32.464 32.500 0.037 0.000 0.714 30 K HN -0.162 8.255 8.250 0.078 -0.120 0.438 31 D N -2.703 117.698 120.400 0.000 0.000 2.154 31 D HA -0.022 nan 4.640 nan 0.000 0.211 31 D C 1.118 177.314 176.300 -0.173 0.000 0.977 31 D CA 1.550 55.487 54.000 -0.105 0.000 0.869 31 D CB 0.697 41.463 40.800 -0.057 0.000 1.022 31 D HN -0.319 8.378 8.370 0.041 -0.302 0.461 32 T N 0.127 114.692 114.554 0.018 0.000 3.162 32 T HA 0.138 nan 4.350 nan 0.000 0.316 32 T C -0.162 174.685 174.700 0.246 0.000 1.182 32 T CA -1.283 60.874 62.100 0.095 0.000 1.015 32 T CB -1.355 67.579 68.868 0.110 0.000 1.089 32 T HN -0.507 7.803 8.240 0.116 0.000 0.646 33 Y N 2.999 123.411 120.300 0.187 0.000 2.357 33 Y HA 0.163 nan 4.550 nan 0.000 0.340 33 Y C -1.760 174.257 175.900 0.194 0.000 1.260 33 Y CA -3.170 55.034 58.100 0.173 0.000 1.425 33 Y CB 0.823 39.376 38.460 0.154 0.000 1.326 33 Y HN -0.723 7.602 8.280 0.075 0.000 0.580 34 M N -0.347 119.478 119.600 0.374 0.000 2.444 34 M HA 0.410 nan 4.480 nan 0.000 0.319 34 M C -0.852 175.507 176.300 0.099 0.000 1.183 34 M CA -0.686 54.737 55.300 0.204 0.000 1.032 34 M CB 3.123 35.726 32.600 0.005 0.000 1.569 34 M HN 0.233 8.677 8.290 0.258 0.000 0.468 35 H N -1.748 117.241 119.070 -0.136 0.000 2.690 35 H HA 0.576 nan 4.556 nan 0.000 0.368 35 H C -1.276 173.866 175.328 -0.309 0.000 1.150 35 H CA -1.321 54.679 56.048 -0.080 0.000 1.174 35 H CB 3.973 33.742 29.762 0.012 0.000 1.684 35 H HN 0.732 8.913 8.280 -0.016 0.090 0.538 36 W N -0.084 121.162 121.300 -0.090 0.000 2.683 36 W HA 0.342 nan 4.660 nan 0.000 0.329 36 W C -1.630 174.836 176.519 -0.088 0.000 1.037 36 W CA -0.778 56.526 57.345 -0.069 0.000 1.232 36 W CB 1.897 31.278 29.460 -0.131 0.000 1.390 36 W HN 0.478 8.648 8.180 -0.017 0.000 0.465 37 V N 3.528 123.629 119.914 0.312 0.000 2.864 37 V HA 0.748 nan 4.120 nan 0.000 0.314 37 V C -1.998 174.296 176.094 0.332 0.000 1.073 37 V CA -2.305 60.186 62.300 0.318 0.000 0.956 37 V CB 3.670 35.783 31.823 0.482 0.000 1.023 37 V HN 1.076 9.486 8.190 0.367 0.000 0.435 38 K N 2.618 123.128 120.400 0.182 0.000 2.281 38 K HA 0.818 nan 4.320 nan 0.000 0.242 38 K C -2.412 174.217 176.600 0.049 0.000 0.971 38 K CA -2.023 54.242 56.287 -0.036 0.000 0.834 38 K CB 3.909 36.353 32.500 -0.093 0.000 1.181 38 K HN 0.883 9.125 8.250 0.175 0.112 0.435 39 Q N 2.700 122.460 119.800 -0.066 0.000 2.759 39 Q HA 0.265 nan 4.340 nan 0.000 0.225 39 Q C -1.470 174.522 176.000 -0.014 0.000 0.823 39 Q CA -0.286 55.548 55.803 0.052 0.000 0.828 39 Q CB 3.007 31.871 28.738 0.209 0.000 1.425 39 Q HN 0.562 8.642 8.270 -0.317 0.000 0.449 40 R N 6.420 126.925 120.500 0.008 0.000 2.643 40 R HA 0.226 nan 4.340 nan 0.000 0.270 40 R C -1.850 174.474 176.300 0.041 0.000 1.061 40 R CA -1.961 54.151 56.100 0.019 0.000 1.107 40 R CB -1.104 29.227 30.300 0.052 0.000 0.999 40 R HN -0.130 8.163 8.270 0.038 0.000 0.460 41 P HA -0.225 nan 4.420 nan 0.000 0.253 41 P C -0.828 176.507 177.300 0.058 0.000 1.159 41 P CA 1.295 64.430 63.100 0.057 0.000 0.779 41 P CB -0.444 31.300 31.700 0.073 0.000 0.745 42 K N -2.904 117.529 120.400 0.054 0.000 3.230 42 K HA -0.354 nan 4.320 nan 0.000 0.285 42 K C -0.816 175.810 176.600 0.044 0.000 1.196 42 K CA 0.920 57.236 56.287 0.048 0.000 0.838 42 K CB -1.373 31.157 32.500 0.049 0.000 1.262 42 K HN 0.354 8.637 8.250 0.056 0.000 0.492 43 Q N -1.776 118.052 119.800 0.048 0.000 2.852 43 Q HA 0.358 nan 4.340 nan 0.000 0.262 43 Q C 0.321 176.348 176.000 0.045 0.000 1.051 43 Q CA -1.121 54.711 55.803 0.048 0.000 0.894 43 Q CB 2.144 30.916 28.738 0.057 0.000 1.381 43 Q HN -0.291 7.983 8.270 0.052 0.027 0.501 44 G N -0.642 108.188 108.800 0.050 0.000 2.557 44 G HA2 0.201 nan 3.960 nan 0.000 0.292 44 G HA3 0.201 nan 3.960 nan 0.000 0.292 44 G C -1.698 173.244 174.900 0.070 0.000 1.237 44 G CA -0.878 44.250 45.100 0.046 0.000 0.978 44 G HN -0.038 8.286 8.290 0.056 0.000 0.498 45 L N -0.862 120.400 121.223 0.065 0.000 2.319 45 L HA -0.029 nan 4.340 nan 0.000 0.280 45 L C -0.840 176.138 176.870 0.180 0.000 1.099 45 L CA 0.082 54.987 54.840 0.109 0.000 0.828 45 L CB 0.439 42.533 42.059 0.060 0.000 1.150 45 L HN -0.049 8.204 8.230 0.039 0.000 0.442 46 E N 3.204 123.540 120.200 0.227 0.000 2.145 46 E HA 0.237 nan 4.350 nan 0.000 0.270 46 E C -1.729 175.089 176.600 0.363 0.000 0.906 46 E CA -1.615 54.968 56.400 0.305 0.000 0.761 46 E CB 2.290 32.189 29.700 0.331 0.000 1.116 46 E HN 0.621 8.994 8.360 0.206 0.110 0.408 47 W N 6.541 127.978 121.300 0.228 0.000 2.304 47 W HA -0.044 nan 4.660 nan 0.000 0.313 47 W C -1.213 175.430 176.519 0.206 0.000 1.323 47 W CA 1.589 59.062 57.345 0.215 0.000 1.223 47 W CB 0.593 30.176 29.460 0.206 0.000 1.237 47 W HN 0.619 9.128 8.180 0.548 0.000 0.535 48 I N 4.488 124.795 120.570 -0.438 0.000 2.681 48 I HA 0.065 nan 4.170 nan 0.000 0.247 48 I C -0.780 174.912 176.117 -0.707 0.000 1.091 48 I CA 1.440 62.352 61.300 -0.646 0.000 1.442 48 I CB 1.632 39.202 38.000 -0.717 0.000 1.219 48 I HN 0.151 8.054 8.210 -0.511 0.000 0.451 49 G N -5.444 102.601 108.800 -1.257 0.000 2.427 49 G HA2 0.474 nan 3.960 nan 0.000 0.306 49 G HA3 0.474 nan 3.960 nan 0.000 0.306 49 G C -3.360 170.928 174.900 -1.021 0.000 1.280 49 G CA 0.560 44.846 45.100 -1.357 0.000 0.837 49 G HN -0.689 6.908 8.290 -1.156 0.000 0.482 50 R N -3.383 116.743 120.500 -0.623 0.000 2.728 50 R HA 1.010 nan 4.340 nan 0.000 0.274 50 R C -2.698 173.352 176.300 -0.416 0.000 1.030 50 R CA -0.948 54.910 56.100 -0.403 0.000 0.876 50 R CB 3.686 33.709 30.300 -0.461 0.000 1.259 50 R HN 0.581 8.329 8.270 -0.710 0.096 0.468 51 I N -2.581 117.754 120.570 -0.391 0.000 3.631 51 I HA 0.845 nan 4.170 nan 0.000 0.294 51 I C -2.903 172.959 176.117 -0.426 0.000 1.154 51 I CA -3.008 58.099 61.300 -0.322 0.000 1.092 51 I CB 3.107 41.026 38.000 -0.135 0.000 1.367 51 I HN 0.023 7.997 8.210 -0.392 0.000 0.470 52 P HA 0.221 nan 4.420 nan 0.000 0.535 52 P C -0.004 177.332 177.300 0.060 0.000 0.993 52 P CA 1.211 64.343 63.100 0.053 0.000 2.503 52 P CB 1.739 33.481 31.700 0.071 0.000 1.144 53 A N 0.132 123.002 122.820 0.083 0.000 1.883 53 A HA -0.171 nan 4.320 nan 0.000 0.217 53 A C 0.819 178.437 177.584 0.058 0.000 1.186 53 A CA 2.816 54.894 52.037 0.069 0.000 0.624 53 A CB -0.716 18.331 19.000 0.078 0.000 0.822 53 A HN 0.570 8.789 8.150 0.115 0.000 0.444 54 N N -4.658 114.081 118.700 0.066 0.000 2.336 54 N HA 0.025 nan 4.740 nan 0.000 0.189 54 N C -1.286 174.245 175.510 0.035 0.000 1.113 54 N CA -0.193 52.888 53.050 0.052 0.000 0.858 54 N CB 1.576 40.102 38.487 0.064 0.000 0.970 54 N HN -0.453 7.978 8.380 0.085 0.000 0.471 55 V N -1.817 118.116 119.914 0.030 0.000 5.325 55 V HA -0.253 nan 4.120 nan 0.000 0.291 55 V C -1.150 174.948 176.094 0.006 0.000 0.541 55 V CA 0.488 62.799 62.300 0.019 0.000 0.687 55 V CB -2.273 29.564 31.823 0.023 0.000 0.491 55 V HN -0.713 7.350 8.190 0.038 0.150 1.145 56 D N -0.207 120.187 120.400 -0.010 0.000 2.268 56 D HA 0.213 nan 4.640 nan 0.000 0.249 56 D C -1.937 174.307 176.300 -0.094 0.000 1.008 56 D CA -0.634 53.347 54.000 -0.031 0.000 0.939 56 D CB 4.052 44.842 40.800 -0.017 0.000 1.170 56 D HN -0.321 7.937 8.370 -0.008 0.107 0.468 57 T N 0.777 115.262 114.554 -0.116 0.000 3.172 57 T HA 0.192 nan 4.350 nan 0.000 0.320 57 T C -1.375 173.149 174.700 -0.292 0.000 1.085 57 T CA -0.636 61.312 62.100 -0.252 0.000 1.052 57 T CB 2.065 70.801 68.868 -0.220 0.000 1.107 57 T HN -0.003 8.196 8.240 -0.068 0.000 0.458 58 K N 5.338 125.503 120.400 -0.391 0.000 2.208 58 K HA 0.598 nan 4.320 nan 0.000 0.247 58 K C -1.789 174.522 176.600 -0.481 0.000 0.953 58 K CA -2.434 53.739 56.287 -0.189 0.000 0.837 58 K CB 3.654 36.241 32.500 0.145 0.000 1.131 58 K HN 0.813 8.686 8.250 -0.444 0.110 0.431 59 Y N -2.282 118.083 120.300 0.107 0.000 2.552 59 Y HA 0.204 nan 4.550 nan 0.000 0.337 59 Y C -1.116 174.933 175.900 0.248 0.000 1.094 59 Y CA -1.232 56.889 58.100 0.035 0.000 1.028 59 Y CB 3.830 42.317 38.460 0.045 0.000 1.321 59 Y HN -0.183 8.249 8.280 0.252 0.000 0.456 60 D N 1.899 122.597 120.400 0.496 0.000 2.345 60 D HA 0.460 nan 4.640 nan 0.000 0.247 60 D C -0.467 176.017 176.300 0.307 0.000 1.108 60 D CA -2.605 51.693 54.000 0.497 0.000 0.894 60 D CB 1.491 42.654 40.800 0.606 0.000 1.203 60 D HN 0.193 8.808 8.370 0.408 0.000 0.430 61 P HA -0.263 nan 4.420 nan 0.000 0.217 61 P C 0.660 177.956 177.300 -0.007 0.000 1.148 61 P CA 2.293 65.447 63.100 0.090 0.000 0.834 61 P CB 0.117 31.856 31.700 0.066 0.000 0.783 62 K N -3.803 116.539 120.400 -0.096 0.000 2.555 62 K HA -0.118 nan 4.320 nan 0.000 0.193 62 K C 1.422 177.662 176.600 -0.600 0.000 1.032 62 K CA 1.984 58.053 56.287 -0.363 0.000 1.004 62 K CB -0.102 32.094 32.500 -0.507 0.000 0.804 62 K HN -0.288 8.195 8.250 -0.023 -0.247 0.496 63 F N -2.434 117.535 119.950 0.031 0.000 2.767 63 F HA 0.127 nan 4.527 nan 0.000 0.323 63 F C -1.072 174.623 175.800 -0.175 0.000 1.091 63 F CA -0.621 57.363 58.000 -0.027 0.000 1.192 63 F CB 1.625 40.641 39.000 0.027 0.000 1.056 63 F HN 0.183 8.338 8.300 0.058 0.179 0.571 64 Q N 0.142 119.911 119.800 -0.053 0.000 2.304 64 Q HA -0.284 nan 4.340 nan 0.000 0.301 64 Q C 1.429 177.293 176.000 -0.226 0.000 1.063 64 Q CA 2.474 58.131 55.803 -0.243 0.000 0.947 64 Q CB -0.192 28.492 28.738 -0.090 0.000 1.201 64 Q HN -0.654 7.625 8.270 0.015 0.000 0.389 65 D N 1.499 121.706 120.400 -0.322 0.000 3.031 65 D HA -0.440 nan 4.640 nan 0.000 0.180 65 D C 0.778 176.983 176.300 -0.158 0.000 1.571 65 D CA 3.624 57.504 54.000 -0.201 0.000 2.057 65 D CB -0.814 39.915 40.800 -0.117 0.000 1.356 65 D HN 0.695 8.758 8.370 -0.512 0.000 0.442 66 K N -0.307 120.026 120.400 -0.112 0.000 2.217 66 K HA -0.183 nan 4.320 nan 0.000 0.202 66 K C -0.717 175.851 176.600 -0.054 0.000 1.051 66 K CA 0.749 57.009 56.287 -0.044 0.000 0.952 66 K CB 0.526 33.045 32.500 0.031 0.000 0.736 66 K HN -0.214 7.866 8.250 -0.108 0.105 0.453 67 A N -3.271 119.482 122.820 -0.112 0.000 2.365 67 A HA 0.707 nan 4.320 nan 0.000 0.318 67 A C -2.145 175.308 177.584 -0.218 0.000 1.091 67 A CA -1.164 50.792 52.037 -0.134 0.000 0.763 67 A CB 2.438 21.401 19.000 -0.061 0.000 1.248 67 A HN -0.329 7.688 8.150 -0.177 0.026 0.442 68 T N 3.303 117.788 114.554 -0.115 0.000 3.031 68 T HA 0.379 nan 4.350 nan 0.000 0.305 68 T C -1.193 173.502 174.700 -0.008 0.000 0.985 68 T CA -0.052 62.036 62.100 -0.020 0.000 1.008 68 T CB 1.061 69.886 68.868 -0.072 0.000 1.005 68 T HN 0.440 8.492 8.240 -0.150 0.099 0.444 69 I N 8.333 128.968 120.570 0.108 0.000 2.354 69 I HA 0.525 nan 4.170 nan 0.000 0.292 69 I C -1.596 174.529 176.117 0.014 0.000 0.989 69 I CA -1.028 60.239 61.300 -0.055 0.000 1.188 69 I CB 1.266 39.182 38.000 -0.139 0.000 1.342 69 I HN 0.561 8.994 8.210 0.371 0.000 0.457 70 T N 6.959 121.547 114.554 0.056 0.000 2.893 70 T HA 0.376 nan 4.350 nan 0.000 0.293 70 T C -2.481 172.355 174.700 0.226 0.000 1.027 70 T CA -1.996 60.172 62.100 0.113 0.000 0.988 70 T CB 2.837 71.754 68.868 0.082 0.000 1.043 70 T HN -0.020 8.253 8.240 0.055 0.000 0.461 71 A N 4.915 127.837 122.820 0.169 0.000 2.330 71 A HA 0.471 nan 4.320 nan 0.000 0.313 71 A C -1.598 176.087 177.584 0.168 0.000 1.124 71 A CA -1.957 50.180 52.037 0.167 0.000 0.774 71 A CB 2.374 21.436 19.000 0.103 0.000 1.198 71 A HN 0.046 8.266 8.150 0.117 0.000 0.465 72 D N 5.561 126.091 120.400 0.216 0.000 2.422 72 D HA 0.152 nan 4.640 nan 0.000 0.227 72 D C 0.857 177.215 176.300 0.098 0.000 1.190 72 D CA -0.366 53.743 54.000 0.182 0.000 0.905 72 D CB 1.348 42.320 40.800 0.286 0.000 1.034 72 D HN 0.225 8.730 8.370 0.225 0.000 0.507 73 T N 6.414 121.014 114.554 0.075 0.000 2.653 73 T HA -0.333 nan 4.350 nan 0.000 0.268 73 T C 2.348 177.072 174.700 0.039 0.000 1.035 73 T CA 3.995 66.127 62.100 0.054 0.000 1.154 73 T CB -0.283 68.613 68.868 0.047 0.000 0.862 73 T HN 0.316 8.603 8.240 0.078 0.000 0.441 74 S N 2.218 117.942 115.700 0.039 0.000 2.399 74 S HA -0.205 nan 4.470 nan 0.000 0.231 74 S C 1.425 176.037 174.600 0.019 0.000 1.022 74 S CA 2.859 61.075 58.200 0.027 0.000 0.983 74 S CB -0.377 62.840 63.200 0.028 0.000 0.803 74 S HN 0.054 8.439 8.310 0.047 -0.047 0.480 75 S N 0.608 116.326 115.700 0.030 0.000 2.548 75 S HA 0.118 nan 4.470 nan 0.000 0.215 75 S C -1.016 173.572 174.600 -0.020 0.000 0.976 75 S CA 0.471 58.680 58.200 0.014 0.000 0.908 75 S CB 0.538 63.767 63.200 0.049 0.000 0.781 75 S HN -0.482 8.120 8.310 0.051 -0.262 0.519 76 K N -0.884 119.509 120.400 -0.012 0.000 3.096 76 K HA -0.436 nan 4.320 nan 0.000 0.266 76 K C -1.752 174.812 176.600 -0.060 0.000 1.043 76 K CA 0.759 57.028 56.287 -0.031 0.000 0.758 76 K CB -2.505 29.951 32.500 -0.074 0.000 1.260 76 K HN -0.484 7.604 8.250 0.011 0.168 0.481 77 T N -0.189 114.321 114.554 -0.074 0.000 2.879 77 T HA 0.679 nan 4.350 nan 0.000 0.290 77 T C -1.153 173.367 174.700 -0.301 0.000 0.993 77 T CA -0.423 61.551 62.100 -0.209 0.000 0.975 77 T CB 3.185 71.874 68.868 -0.299 0.000 0.981 77 T HN -0.662 7.562 8.240 -0.031 -0.002 0.439 78 T N 2.496 116.928 114.554 -0.202 0.000 2.936 78 T HA 0.924 nan 4.350 nan 0.000 0.282 78 T C -1.460 173.091 174.700 -0.247 0.000 1.003 78 T CA -2.865 59.219 62.100 -0.026 0.000 1.005 78 T CB 1.866 70.948 68.868 0.356 0.000 1.097 78 T HN 0.138 8.314 8.240 -0.107 0.000 0.532 79 Y N -2.584 117.756 120.300 0.067 0.000 2.386 79 Y HA 0.439 nan 4.550 nan 0.000 0.334 79 Y C -1.552 173.986 175.900 -0.603 0.000 1.002 79 Y CA -1.425 56.562 58.100 -0.189 0.000 1.068 79 Y CB 3.637 42.023 38.460 -0.122 0.000 1.203 79 Y HN 0.301 8.666 8.280 0.141 0.000 0.443 80 L N 4.000 124.648 121.223 -0.958 0.000 2.255 80 L HA 0.425 nan 4.340 nan 0.000 0.289 80 L C -2.018 174.520 176.870 -0.553 0.000 1.046 80 L CA -1.246 52.936 54.840 -1.096 0.000 0.816 80 L CB 1.656 42.716 42.059 -1.665 0.000 1.197 80 L HN 0.769 8.336 8.230 -0.927 0.106 0.427 81 Q N 7.592 127.176 119.800 -0.360 0.000 2.290 81 Q HA 0.649 nan 4.340 nan 0.000 0.259 81 Q C -1.784 174.082 176.000 -0.224 0.000 0.941 81 Q CA -1.351 54.307 55.803 -0.242 0.000 0.912 81 Q CB 2.370 31.009 28.738 -0.165 0.000 1.244 81 Q HN 0.725 8.687 8.270 -0.334 0.107 0.441 82 L N 6.954 128.053 121.223 -0.206 0.000 2.372 82 L HA 0.619 nan 4.340 nan 0.000 0.274 82 L C -1.371 175.441 176.870 -0.097 0.000 0.988 82 L CA -1.317 53.430 54.840 -0.155 0.000 0.833 82 L CB 1.451 43.391 42.059 -0.199 0.000 1.236 82 L HN 0.491 8.598 8.230 -0.205 0.000 0.410 83 S N 4.285 119.944 115.700 -0.067 0.000 2.758 83 S HA 0.557 nan 4.470 nan 0.000 0.292 83 S C 0.210 174.796 174.600 -0.023 0.000 1.131 83 S CA -1.058 57.113 58.200 -0.048 0.000 0.997 83 S CB 1.639 64.807 63.200 -0.053 0.000 1.111 83 S HN 0.073 8.345 8.310 -0.065 0.000 0.552 84 S N -1.060 114.629 115.700 -0.018 0.000 3.336 84 S HA -0.337 nan 4.470 nan 0.000 0.362 84 S C -0.124 174.482 174.600 0.009 0.000 0.941 84 S CA 1.468 59.664 58.200 -0.006 0.000 1.297 84 S CB -1.331 61.863 63.200 -0.009 0.000 0.915 84 S HN 0.249 8.544 8.310 -0.024 0.000 0.527 85 L N -0.258 120.973 121.223 0.013 0.000 2.397 85 L HA 0.136 nan 4.340 nan 0.000 0.271 85 L C -0.138 176.755 176.870 0.038 0.000 1.148 85 L CA 0.296 55.156 54.840 0.033 0.000 0.825 85 L CB 0.583 42.662 42.059 0.033 0.000 1.117 85 L HN -0.500 7.732 8.230 0.004 0.000 0.456 86 T N -1.748 112.838 114.554 0.054 0.000 2.716 86 T HA 0.420 nan 4.350 nan 0.000 0.286 86 T C 0.670 175.411 174.700 0.067 0.000 1.052 86 T CA -1.307 60.822 62.100 0.048 0.000 1.024 86 T CB 2.491 71.383 68.868 0.039 0.000 1.349 86 T HN 0.543 9.158 8.240 0.070 -0.333 0.525 87 S N -0.730 115.005 115.700 0.058 0.000 2.400 87 S HA -0.365 nan 4.470 nan 0.000 0.232 87 S C 2.004 176.657 174.600 0.087 0.000 1.025 87 S CA 3.315 61.558 58.200 0.071 0.000 0.993 87 S CB -0.329 62.900 63.200 0.049 0.000 0.808 87 S HN 0.434 8.770 8.310 0.042 0.000 0.478 88 E N 1.755 122.004 120.200 0.081 0.000 2.396 88 E HA -0.223 nan 4.350 nan 0.000 0.200 88 E C 1.113 177.794 176.600 0.136 0.000 1.023 88 E CA 2.082 58.539 56.400 0.095 0.000 0.857 88 E CB -0.513 29.235 29.700 0.080 0.000 0.775 88 E HN -0.469 7.906 8.360 0.067 0.026 0.525 89 D N -2.330 118.160 120.400 0.151 0.000 2.346 89 D HA 0.139 nan 4.640 nan 0.000 0.206 89 D C -0.108 176.337 176.300 0.242 0.000 1.001 89 D CA 1.336 55.467 54.000 0.218 0.000 0.871 89 D CB 0.618 41.532 40.800 0.188 0.000 0.943 89 D HN 0.031 8.289 8.370 0.126 0.187 0.518 90 T N 3.423 118.083 114.554 0.176 0.000 2.793 90 T HA -0.145 nan 4.350 nan 0.000 0.289 90 T C -1.298 173.473 174.700 0.117 0.000 0.956 90 T CA 2.579 64.779 62.100 0.167 0.000 1.177 90 T CB -0.827 68.134 68.868 0.155 0.000 0.897 90 T HN -0.464 7.754 8.240 0.149 0.112 0.533 91 A N 5.794 128.665 122.820 0.084 0.000 2.457 91 A HA 0.422 nan 4.320 nan 0.000 0.305 91 A C -2.701 174.769 177.584 -0.190 0.000 1.110 91 A CA -0.101 51.874 52.037 -0.102 0.000 0.616 91 A CB 2.282 21.119 19.000 -0.272 0.000 1.371 91 A HN 0.149 8.405 8.150 0.176 0.000 0.525 92 V N -2.070 117.654 119.914 -0.316 0.000 2.513 92 V HA 0.757 nan 4.120 nan 0.000 0.299 92 V C -1.367 174.421 176.094 -0.511 0.000 1.035 92 V CA -1.380 60.745 62.300 -0.292 0.000 0.889 92 V CB 1.142 32.838 31.823 -0.212 0.000 0.988 92 V HN 0.079 7.992 8.190 -0.272 0.113 0.440 93 Y N 3.077 123.283 120.300 -0.157 0.000 2.350 93 Y HA 0.494 nan 4.550 nan 0.000 0.338 93 Y C -1.180 174.661 175.900 -0.098 0.000 0.961 93 Y CA -2.301 55.808 58.100 0.014 0.000 1.100 93 Y CB 2.642 41.198 38.460 0.159 0.000 1.179 93 Y HN 0.545 8.836 8.280 0.019 0.000 0.454 94 Y N 0.949 121.427 120.300 0.298 0.000 2.468 94 Y HA 0.400 nan 4.550 nan 0.000 0.342 94 Y C -1.198 174.670 175.900 -0.054 0.000 1.021 94 Y CA -1.368 56.842 58.100 0.184 0.000 1.079 94 Y CB 3.342 41.994 38.460 0.320 0.000 1.226 94 Y HN 0.783 9.273 8.280 0.534 0.110 0.460 95 c N -2.316 116.171 118.600 -0.189 0.000 2.411 95 c HA 0.976 nan 4.570 nan 0.000 0.330 95 c C -1.765 172.066 174.090 -0.433 0.000 1.224 95 c CA -4.307 51.609 56.329 -0.689 0.000 1.770 95 c CB 2.847 44.649 42.510 -1.181 0.000 2.297 95 c HN 0.678 8.878 8.230 -0.051 0.000 0.507 96 A N 1.053 123.528 122.820 -0.575 0.000 2.475 96 A HA 0.904 nan 4.320 nan 0.000 0.301 96 A C -2.130 175.216 177.584 -0.396 0.000 1.059 96 A CA -1.574 49.965 52.037 -0.831 0.000 0.710 96 A CB 2.456 20.348 19.000 -1.846 0.000 1.288 96 A HN 0.762 8.504 8.150 -0.512 0.101 0.408 97 S N 1.769 117.304 115.700 -0.274 0.000 2.607 97 S HA 0.273 nan 4.470 nan 0.000 0.272 97 S C -0.720 173.901 174.600 0.036 0.000 1.166 97 S CA -1.552 56.651 58.200 0.005 0.000 1.021 97 S CB 1.501 64.727 63.200 0.044 0.000 1.113 97 S HN 0.138 8.234 8.310 -0.356 0.000 0.531 98 Y N 1.193 121.481 120.300 -0.020 0.000 2.810 98 Y HA -0.355 nan 4.550 nan 0.000 0.332 98 Y C 0.456 176.317 175.900 -0.065 0.000 1.243 98 Y CA 1.776 59.789 58.100 -0.144 0.000 1.537 98 Y CB -0.002 38.296 38.460 -0.270 0.000 1.265 98 Y HN 0.083 8.509 8.280 0.245 0.000 0.572 99 Y N 4.411 124.304 120.300 -0.678 0.000 4.851 99 Y HA -0.468 nan 4.550 nan 0.000 0.235 99 Y C -0.018 175.670 175.900 -0.354 0.000 0.998 99 Y CA 1.003 58.784 58.100 -0.531 0.000 1.980 99 Y CB -1.155 37.009 38.460 -0.494 0.000 1.561 99 Y HN 0.919 8.772 8.280 -0.711 0.000 0.585 100 G N -3.041 105.550 108.800 -0.349 0.000 2.258 100 G HA2 -0.432 nan 3.960 nan 0.000 0.274 100 G HA3 -0.432 nan 3.960 nan 0.000 0.274 100 G C 0.476 175.320 174.900 -0.093 0.000 1.021 100 G CA 0.706 45.586 45.100 -0.367 0.000 0.798 100 G HN 0.111 7.972 8.290 -0.425 0.174 0.507 101 I N -0.153 120.302 120.570 -0.192 0.000 2.179 101 I HA -0.416 nan 4.170 nan 0.000 0.242 101 I C 0.338 176.223 176.117 -0.387 0.000 1.088 101 I CA 3.448 64.552 61.300 -0.326 0.000 1.357 101 I CB 0.301 37.978 38.000 -0.538 0.000 1.051 101 I HN -0.859 7.194 8.210 -0.204 0.035 0.409 102 Y N -3.761 116.481 120.300 -0.097 0.000 2.429 102 Y HA 0.182 nan 4.550 nan 0.000 0.342 102 Y C -2.050 173.818 175.900 -0.053 0.000 1.004 102 Y CA -1.421 56.688 58.100 0.015 0.000 1.075 102 Y CB 2.292 40.741 38.460 -0.019 0.000 1.214 102 Y HN -0.740 7.414 8.280 -0.209 0.000 0.455 103 W N 0.219 121.619 121.300 0.165 0.000 2.819 103 W HA 0.370 nan 4.660 nan 0.000 0.337 103 W C -0.466 176.130 176.519 0.129 0.000 1.077 103 W CA -1.161 56.243 57.345 0.099 0.000 1.226 103 W CB 3.170 32.648 29.460 0.029 0.000 1.419 103 W HN 0.134 8.645 8.180 0.552 0.000 0.502 104 G N 0.557 109.537 108.800 0.300 0.000 2.528 104 G HA2 0.187 nan 3.960 nan 0.000 0.289 104 G HA3 0.187 nan 3.960 nan 0.000 0.289 104 G C -0.498 174.579 174.900 0.295 0.000 1.192 104 G CA -0.932 44.297 45.100 0.214 0.000 0.921 104 G HN 0.187 8.626 8.290 0.249 0.000 0.512 105 Q N 0.477 120.394 119.800 0.195 0.000 2.364 105 Q HA -0.282 nan 4.340 nan 0.000 0.209 105 Q C 0.555 176.640 176.000 0.143 0.000 0.977 105 Q CA 0.299 56.215 55.803 0.189 0.000 0.885 105 Q CB -0.007 28.796 28.738 0.108 0.000 0.941 105 Q HN 0.395 8.748 8.270 0.139 0.000 0.464 106 G N -0.934 107.891 108.800 0.042 0.000 2.862 106 G HA2 -0.405 nan 3.960 nan 0.000 0.686 106 G HA3 -0.405 nan 3.960 nan 0.000 0.686 106 G C -1.867 172.948 174.900 -0.142 0.000 1.134 106 G CA -0.385 44.537 45.100 -0.298 0.000 0.791 106 G HN -0.493 7.804 8.290 0.100 0.052 0.592 107 T N 2.573 117.093 114.554 -0.057 0.000 2.823 107 T HA 0.337 nan 4.350 nan 0.000 0.279 107 T C -0.288 174.452 174.700 0.067 0.000 0.998 107 T CA -1.630 60.494 62.100 0.039 0.000 0.994 107 T CB 2.219 71.153 68.868 0.110 0.000 0.960 107 T HN 0.102 8.387 8.240 -0.027 -0.062 0.448 108 T N 9.562 124.146 114.554 0.050 0.000 2.806 108 T HA 0.575 nan 4.350 nan 0.000 0.290 108 T C -1.745 173.027 174.700 0.121 0.000 0.966 108 T CA 0.356 62.497 62.100 0.068 0.000 1.060 108 T CB 0.435 69.317 68.868 0.024 0.000 0.927 108 T HN 0.573 8.833 8.240 0.032 0.000 0.485 109 L N 6.122 127.463 121.223 0.196 0.000 2.346 109 L HA 0.770 nan 4.340 nan 0.000 0.276 109 L C -2.017 174.956 176.870 0.172 0.000 1.006 109 L CA -1.402 53.555 54.840 0.196 0.000 0.817 109 L CB 3.421 45.659 42.059 0.298 0.000 1.272 109 L HN 0.898 9.257 8.230 0.216 0.000 0.421 110 T N 7.472 122.113 114.554 0.144 0.000 2.890 110 T HA 0.358 nan 4.350 nan 0.000 0.295 110 T C -1.870 172.942 174.700 0.186 0.000 0.993 110 T CA -0.314 61.887 62.100 0.168 0.000 0.979 110 T CB 1.426 70.382 68.868 0.147 0.000 0.967 110 T HN 0.458 8.772 8.240 0.123 0.000 0.441 111 V N 8.084 128.106 119.914 0.180 0.000 2.347 111 V HA 0.724 nan 4.120 nan 0.000 0.280 111 V C -1.818 174.367 176.094 0.152 0.000 1.021 111 V CA -1.160 61.229 62.300 0.147 0.000 0.847 111 V CB 0.196 32.086 31.823 0.112 0.000 0.990 111 V HN 0.669 8.967 8.190 0.179 0.000 0.444 112 S N 5.901 121.687 115.700 0.145 0.000 2.565 112 S HA 0.368 nan 4.470 nan 0.000 0.269 112 S C -1.136 173.447 174.600 -0.030 0.000 1.153 112 S CA -1.122 57.113 58.200 0.059 0.000 0.835 112 S CB 1.769 65.031 63.200 0.103 0.000 1.122 112 S HN 0.162 8.561 8.310 0.149 0.000 0.462 113 S N 2.996 118.631 115.700 -0.108 0.000 2.501 113 S HA 0.062 nan 4.470 nan 0.000 0.220 113 S C -0.150 174.331 174.600 -0.198 0.000 0.997 113 S CA 0.465 58.598 58.200 -0.112 0.000 0.919 113 S CB 0.288 63.433 63.200 -0.092 0.000 0.778 113 S HN 0.284 8.522 8.310 -0.120 0.000 0.523 114 A N 2.304 124.891 122.820 -0.389 0.000 2.325 114 A HA -0.000 nan 4.320 nan 0.000 0.260 114 A C -0.750 176.528 177.584 -0.511 0.000 1.133 114 A CA 0.342 52.036 52.037 -0.572 0.000 0.801 114 A CB 0.337 18.730 19.000 -1.011 0.000 1.092 114 A HN -0.577 7.278 8.150 -0.418 0.044 0.504 115 S N -3.649 111.839 115.700 -0.352 0.000 2.704 115 S HA 0.208 nan 4.470 nan 0.000 0.296 115 S C -1.245 173.515 174.600 0.265 0.000 1.138 115 S CA -0.923 57.274 58.200 -0.005 0.000 0.875 115 S CB 2.277 65.489 63.200 0.020 0.000 1.151 115 S HN -0.264 7.839 8.310 -0.345 0.000 0.500 116 T N 2.642 117.402 114.554 0.344 0.000 2.792 116 T HA -0.149 nan 4.350 nan 0.000 0.286 116 T C -1.173 173.700 174.700 0.287 0.000 0.970 116 T CA 1.204 63.523 62.100 0.366 0.000 1.187 116 T CB -0.204 68.790 68.868 0.209 0.000 0.915 116 T HN -0.015 8.380 8.240 0.257 0.000 0.529 117 K N 8.231 128.851 120.400 0.368 0.000 2.482 117 K HA 0.336 nan 4.320 nan 0.000 0.251 117 K C -0.649 176.143 176.600 0.321 0.000 0.936 117 K CA -1.175 55.275 56.287 0.271 0.000 0.791 117 K CB 4.047 36.671 32.500 0.208 0.000 1.213 117 K HN 0.763 9.193 8.250 0.505 0.123 0.428 118 G N 4.105 113.050 108.800 0.240 0.000 2.527 118 G HA2 0.167 nan 3.960 nan 0.000 0.248 118 G HA3 0.167 nan 3.960 nan 0.000 0.248 118 G C -1.848 173.133 174.900 0.134 0.000 1.231 118 G CA -1.977 43.258 45.100 0.226 0.000 0.838 118 G HN 0.307 8.705 8.290 0.180 0.000 0.570 119 P HA 0.123 nan 4.420 nan 0.000 0.276 119 P C -1.814 175.446 177.300 -0.068 0.000 1.244 119 P CA -0.765 62.340 63.100 0.009 0.000 0.801 119 P CB 1.951 33.541 31.700 -0.183 0.000 1.006 120 S N 0.491 116.121 115.700 -0.118 0.000 2.520 120 S HA 0.246 nan 4.470 nan 0.000 0.324 120 S C -0.971 173.188 174.600 -0.734 0.000 1.069 120 S CA -1.358 56.620 58.200 -0.371 0.000 1.121 120 S CB 0.813 63.898 63.200 -0.192 0.000 0.971 120 S HN 0.293 8.483 8.310 -0.021 0.107 0.463 121 V N 7.988 127.491 119.914 -0.685 0.000 2.383 121 V HA 0.371 nan 4.120 nan 0.000 0.275 121 V C -1.347 174.334 176.094 -0.688 0.000 1.036 121 V CA -0.328 61.641 62.300 -0.552 0.000 0.889 121 V CB 0.081 31.734 31.823 -0.284 0.000 0.985 121 V HN 0.465 8.349 8.190 -0.510 0.000 0.459 122 F N 4.834 124.803 119.950 0.032 0.000 2.546 122 F HA 0.550 nan 4.527 nan 0.000 0.320 122 F C -2.230 173.602 175.800 0.054 0.000 1.076 122 F CA -4.059 53.965 58.000 0.040 0.000 0.928 122 F CB 2.361 41.388 39.000 0.044 0.000 1.189 122 F HN 0.527 8.620 8.300 -0.164 0.109 0.465 123 P HA 0.331 nan 4.420 nan 0.000 0.281 123 P C -1.511 175.894 177.300 0.176 0.000 1.252 123 P CA -0.362 62.850 63.100 0.187 0.000 0.778 123 P CB 0.405 32.198 31.700 0.156 0.000 0.895 124 L N 6.173 127.502 121.223 0.177 0.000 2.397 124 L HA 0.127 nan 4.340 nan 0.000 0.263 124 L C -1.119 175.822 176.870 0.118 0.000 1.136 124 L CA -1.432 53.493 54.840 0.142 0.000 1.019 124 L CB -0.942 41.210 42.059 0.156 0.000 1.352 124 L HN 0.536 8.795 8.230 0.205 0.094 0.420 125 A N 4.693 127.572 122.820 0.098 0.000 2.445 125 A HA 0.091 nan 4.320 nan 0.000 0.242 125 A C -1.725 175.891 177.584 0.053 0.000 1.075 125 A CA -1.210 50.875 52.037 0.080 0.000 0.777 125 A CB -0.854 18.190 19.000 0.073 0.000 1.013 125 A HN -0.422 7.759 8.150 0.097 0.027 0.493 126 P HA 0.247 nan 4.420 nan 0.000 0.314 126 P C -0.579 176.735 177.300 0.023 0.000 1.306 126 P CA -1.147 61.965 63.100 0.019 0.000 0.782 126 P CB 1.544 33.243 31.700 -0.002 0.000 1.337 127 S N -4.466 111.242 115.700 0.014 0.000 3.315 127 S HA -0.319 nan 4.470 nan 0.000 0.283 127 S C -0.601 174.007 174.600 0.014 0.000 1.279 127 S CA 1.233 59.442 58.200 0.015 0.000 0.984 127 S CB -0.601 62.613 63.200 0.022 0.000 1.184 127 S HN 0.531 8.844 8.310 0.006 0.000 0.653 128 S N 1.472 117.180 115.700 0.013 0.000 2.488 128 S HA 0.017 nan 4.470 nan 0.000 0.278 128 S C 0.285 174.890 174.600 0.008 0.000 1.259 128 S CA 1.191 59.397 58.200 0.012 0.000 1.061 128 S CB 0.162 63.370 63.200 0.012 0.000 0.910 128 S HN -0.342 7.929 8.310 0.013 0.047 0.491 129 K N 4.562 124.967 120.400 0.008 0.000 3.088 129 K HA -0.397 nan 4.320 nan 0.000 0.273 129 K C -1.670 174.933 176.600 0.006 0.000 1.111 129 K CA 0.895 57.186 56.287 0.006 0.000 0.803 129 K CB -0.953 31.550 32.500 0.004 0.000 1.226 129 K HN 0.374 8.629 8.250 0.009 0.000 0.485 130 S N -3.720 111.984 115.700 0.007 0.000 2.643 130 S HA 0.109 nan 4.470 nan 0.000 0.270 130 S C -3.103 171.503 174.600 0.010 0.000 1.166 130 S CA -0.516 57.688 58.200 0.007 0.000 0.815 130 S CB 1.283 64.485 63.200 0.004 0.000 1.139 130 S HN -0.597 7.695 8.310 0.009 0.024 0.472 131 T N 2.153 116.713 114.554 0.010 0.000 3.422 131 T HA 0.272 nan 4.350 nan 0.000 0.327 131 T C -0.390 174.317 174.700 0.012 0.000 0.840 131 T CA -0.343 61.764 62.100 0.013 0.000 1.126 131 T CB -1.021 67.855 68.868 0.012 0.000 1.008 131 T HN 0.324 8.568 8.240 0.008 0.000 0.485 132 S N 6.321 122.030 115.700 0.014 0.000 3.307 132 S HA -0.311 nan 4.470 nan 0.000 0.634 132 S C -0.971 173.634 174.600 0.008 0.000 2.711 132 S CA 0.436 58.644 58.200 0.013 0.000 2.940 132 S CB 0.069 63.280 63.200 0.017 0.000 0.331 132 S HN 0.652 8.971 8.310 0.015 0.000 1.766 133 G N -1.124 107.681 108.800 0.007 0.000 3.277 133 G HA2 -0.220 nan 3.960 nan 0.000 0.684 133 G HA3 -0.220 nan 3.960 nan 0.000 0.684 133 G C -0.065 174.835 174.900 0.000 0.000 0.923 133 G CA -0.323 44.779 45.100 0.004 0.000 0.779 133 G HN 0.135 8.431 8.290 0.010 0.000 0.508 134 G N 3.932 112.731 108.800 -0.001 0.000 2.527 134 G HA2 -0.399 nan 3.960 nan 0.000 0.268 134 G HA3 -0.399 nan 3.960 nan 0.000 0.268 134 G C -1.350 173.545 174.900 -0.010 0.000 1.175 134 G CA 0.158 45.256 45.100 -0.004 0.000 0.962 134 G HN 0.084 8.375 8.290 0.001 0.000 0.560 135 T N 3.993 118.539 114.554 -0.014 0.000 2.824 135 T HA 0.558 nan 4.350 nan 0.000 0.282 135 T C -0.972 173.708 174.700 -0.032 0.000 0.993 135 T CA -0.415 61.669 62.100 -0.026 0.000 0.967 135 T CB 1.297 70.149 68.868 -0.027 0.000 0.960 135 T HN 0.115 8.348 8.240 -0.012 0.000 0.441 136 A N 5.193 127.982 122.820 -0.051 0.000 2.288 136 A HA 0.654 nan 4.320 nan 0.000 0.328 136 A C -2.448 175.079 177.584 -0.094 0.000 1.123 136 A CA -2.048 49.953 52.037 -0.059 0.000 0.861 136 A CB 3.013 21.979 19.000 -0.056 0.000 1.272 136 A HN 0.851 8.964 8.150 -0.061 0.000 0.490 137 A N -1.447 121.323 122.820 -0.083 0.000 2.455 137 A HA 1.059 nan 4.320 nan 0.000 0.300 137 A C -1.617 175.918 177.584 -0.083 0.000 1.040 137 A CA -0.246 51.733 52.037 -0.098 0.000 0.697 137 A CB 2.008 20.984 19.000 -0.039 0.000 1.265 137 A HN 0.059 8.174 8.150 -0.058 0.000 0.407 138 L N -2.664 118.483 121.223 -0.126 0.000 2.503 138 L HA 0.893 nan 4.340 nan 0.000 0.248 138 L C -1.634 175.240 176.870 0.006 0.000 1.126 138 L CA -1.214 53.598 54.840 -0.047 0.000 0.929 138 L CB 2.528 44.544 42.059 -0.073 0.000 1.544 138 L HN 0.291 8.397 8.230 -0.207 0.000 0.404 139 G N -4.220 104.702 108.800 0.203 0.000 2.325 139 G HA2 0.214 nan 3.960 nan 0.000 0.295 139 G HA3 0.214 nan 3.960 nan 0.000 0.295 139 G C -2.768 172.395 174.900 0.438 0.000 1.274 139 G CA 0.768 46.131 45.100 0.439 0.000 0.857 139 G HN -0.466 7.954 8.290 0.217 0.000 0.499 140 c N -0.380 118.446 118.600 0.377 0.000 2.547 140 c HA 0.866 nan 4.570 nan 0.000 0.313 140 c C -1.528 172.660 174.090 0.163 0.000 1.191 140 c CA -0.206 56.234 56.329 0.184 0.000 1.474 140 c CB 3.110 45.619 42.510 -0.002 0.000 2.081 140 c HN 0.304 8.804 8.230 0.451 0.000 0.476 141 L N 6.084 127.402 121.223 0.158 0.000 2.259 141 L HA 0.582 nan 4.340 nan 0.000 0.288 141 L C -1.990 174.938 176.870 0.097 0.000 1.051 141 L CA -0.938 54.011 54.840 0.183 0.000 0.824 141 L CB 1.578 43.807 42.059 0.284 0.000 1.206 141 L HN 1.006 9.223 8.230 0.166 0.112 0.429 142 V N 9.643 129.608 119.914 0.085 0.000 2.320 142 V HA 0.326 nan 4.120 nan 0.000 0.265 142 V C -1.744 174.467 176.094 0.194 0.000 1.048 142 V CA -0.905 61.406 62.300 0.019 0.000 0.865 142 V CB -0.732 31.042 31.823 -0.082 0.000 1.043 142 V HN 0.983 9.249 8.190 0.127 0.000 0.474 143 K N 5.187 125.696 120.400 0.183 0.000 2.395 143 K HA 0.764 nan 4.320 nan 0.000 0.247 143 K C -1.070 175.677 176.600 0.245 0.000 0.973 143 K CA -2.066 54.385 56.287 0.273 0.000 0.828 143 K CB 3.498 36.154 32.500 0.260 0.000 1.272 143 K HN 0.731 8.898 8.250 0.035 0.104 0.439 144 D N -0.612 119.887 120.400 0.164 0.000 2.760 144 D HA -0.444 nan 4.640 nan 0.000 0.244 144 D C -1.623 174.761 176.300 0.140 0.000 1.123 144 D CA 1.663 55.718 54.000 0.092 0.000 0.719 144 D CB -2.037 38.828 40.800 0.107 0.000 1.045 144 D HN 0.262 8.703 8.370 0.118 0.000 0.426 145 Y N -6.705 113.642 120.300 0.079 0.000 2.570 145 Y HA 1.032 nan 4.550 nan 0.000 0.345 145 Y C -2.770 173.273 175.900 0.238 0.000 1.014 145 Y CA -3.047 55.071 58.100 0.029 0.000 1.063 145 Y CB 3.046 41.345 38.460 -0.268 0.000 1.272 145 Y HN -0.608 7.491 8.280 -0.302 0.000 0.477 146 F N -0.216 119.866 119.950 0.221 0.000 2.654 146 F HA 0.562 nan 4.527 nan 0.000 0.314 146 F C -2.972 173.091 175.800 0.440 0.000 1.116 146 F CA -2.398 55.777 58.000 0.291 0.000 1.017 146 F CB 3.689 42.771 39.000 0.138 0.000 1.285 146 F HN 0.344 8.934 8.300 0.484 0.000 0.448 147 P HA 0.109 nan 4.420 nan 0.000 0.338 147 P C -1.730 175.545 177.300 -0.041 0.000 1.308 147 P CA -0.954 61.672 63.100 -0.790 0.000 0.753 147 P CB 1.498 32.714 31.700 -0.806 0.000 1.579 148 E N -1.389 118.682 120.200 -0.215 0.000 2.318 148 E HA 0.277 nan 4.350 nan 0.000 0.265 148 E C -1.279 175.327 176.600 0.010 0.000 1.069 148 E CA -1.746 54.592 56.400 -0.102 0.000 0.893 148 E CB 0.423 29.902 29.700 -0.368 0.000 1.076 148 E HN 0.253 8.403 8.360 -0.350 0.000 0.414 149 P HA 0.361 nan 4.420 nan 0.000 0.350 149 P C -2.339 174.985 177.300 0.040 0.000 1.178 149 P CA -0.933 62.190 63.100 0.038 0.000 0.790 149 P CB 2.232 33.921 31.700 -0.018 0.000 1.448 150 V N -2.668 117.180 119.914 -0.110 0.000 2.962 150 V HA 0.497 nan 4.120 nan 0.000 0.313 150 V C -0.528 175.498 176.094 -0.113 0.000 1.099 150 V CA -1.423 60.757 62.300 -0.200 0.000 0.971 150 V CB 3.654 35.175 31.823 -0.504 0.000 1.028 150 V HN 0.113 8.249 8.190 -0.091 0.000 0.430 151 T N 5.935 120.431 114.554 -0.098 0.000 2.809 151 T HA 0.397 nan 4.350 nan 0.000 0.284 151 T C -1.402 173.240 174.700 -0.097 0.000 0.992 151 T CA -1.046 61.011 62.100 -0.072 0.000 0.957 151 T CB 0.684 69.521 68.868 -0.051 0.000 0.942 151 T HN 0.239 8.418 8.240 -0.101 0.000 0.439 152 V N 5.955 125.819 119.914 -0.084 0.000 2.334 152 V HA 0.444 nan 4.120 nan 0.000 0.281 152 V C -0.698 175.332 176.094 -0.105 0.000 1.016 152 V CA -1.005 61.217 62.300 -0.130 0.000 0.832 152 V CB -0.037 31.722 31.823 -0.105 0.000 0.999 152 V HN 0.450 8.609 8.190 -0.051 0.000 0.439 153 S N 7.239 122.841 115.700 -0.163 0.000 2.638 153 S HA 0.552 nan 4.470 nan 0.000 0.298 153 S C -1.894 172.588 174.600 -0.196 0.000 1.111 153 S CA -0.952 57.200 58.200 -0.080 0.000 1.027 153 S CB 3.097 66.265 63.200 -0.053 0.000 1.064 153 S HN 0.256 8.441 8.310 -0.208 0.000 0.525 154 W N 0.943 122.249 121.300 0.009 0.000 2.532 154 W HA 0.206 nan 4.660 nan 0.000 0.321 154 W C -0.655 175.885 176.519 0.035 0.000 1.037 154 W CA -0.347 57.020 57.345 0.036 0.000 1.220 154 W CB 1.906 31.397 29.460 0.052 0.000 1.361 154 W HN 0.395 8.722 8.180 0.245 0.000 0.468 155 N N 6.023 124.859 118.700 0.227 0.000 2.727 155 N HA -0.549 nan 4.740 nan 0.000 0.249 155 N C -0.250 175.301 175.510 0.068 0.000 1.048 155 N CA 1.262 54.393 53.050 0.134 0.000 0.714 155 N CB -1.297 37.281 38.487 0.152 0.000 0.959 155 N HN 1.164 9.541 8.380 0.174 0.107 0.544 156 S N -4.576 111.141 115.700 0.028 0.000 3.587 156 S HA -0.462 nan 4.470 nan 0.000 0.337 156 S C 0.134 174.748 174.600 0.024 0.000 1.119 156 S CA 0.890 59.095 58.200 0.007 0.000 0.976 156 S CB -1.575 61.624 63.200 -0.001 0.000 0.922 156 S HN 0.345 8.908 8.310 0.003 -0.251 0.503 157 G N -3.195 105.636 108.800 0.051 0.000 2.194 157 G HA2 -0.413 nan 3.960 nan 0.000 0.236 157 G HA3 -0.413 nan 3.960 nan 0.000 0.236 157 G C 0.175 175.112 174.900 0.061 0.000 0.987 157 G CA 0.022 45.154 45.100 0.053 0.000 0.635 157 G HN -0.233 7.970 8.290 0.074 0.132 0.520 158 A N 1.369 124.230 122.820 0.068 0.000 1.898 158 A HA -0.073 nan 4.320 nan 0.000 0.216 158 A C -0.000 177.628 177.584 0.075 0.000 1.181 158 A CA 1.413 53.484 52.037 0.058 0.000 0.620 158 A CB 0.467 19.494 19.000 0.045 0.000 0.819 158 A HN -0.184 7.818 8.150 0.071 0.191 0.442 159 L N -1.189 120.111 121.223 0.129 0.000 2.259 159 L HA 0.183 nan 4.340 nan 0.000 0.288 159 L C -0.956 175.976 176.870 0.102 0.000 1.051 159 L CA -0.460 54.454 54.840 0.124 0.000 0.824 159 L CB 0.725 42.901 42.059 0.195 0.000 1.206 159 L HN -0.662 7.671 8.230 0.172 0.000 0.429 160 T N 1.554 116.129 114.554 0.034 0.000 3.056 160 T HA 0.140 nan 4.350 nan 0.000 0.243 160 T C 0.561 175.222 174.700 -0.065 0.000 0.995 160 T CA 0.131 62.235 62.100 0.006 0.000 1.091 160 T CB 0.723 69.595 68.868 0.006 0.000 0.990 160 T HN 0.022 8.275 8.240 0.023 0.000 0.464 161 S N 3.617 119.276 115.700 -0.068 0.000 2.544 161 S HA -0.170 nan 4.470 nan 0.000 0.290 161 S C 1.317 175.813 174.600 -0.173 0.000 1.276 161 S CA 1.982 60.119 58.200 -0.104 0.000 1.075 161 S CB 0.050 63.209 63.200 -0.068 0.000 0.849 161 S HN -0.295 7.993 8.310 -0.038 0.000 0.494 162 G N 3.425 112.085 108.800 -0.234 0.000 2.179 162 G HA2 -0.402 nan 3.960 nan 0.000 0.260 162 G HA3 -0.402 nan 3.960 nan 0.000 0.260 162 G C -1.098 173.514 174.900 -0.480 0.000 0.977 162 G CA 0.234 45.141 45.100 -0.322 0.000 0.641 162 G HN 0.194 8.353 8.290 -0.218 0.000 0.533 163 V N 2.073 121.728 119.914 -0.431 0.000 2.530 163 V HA 0.082 nan 4.120 nan 0.000 0.282 163 V C -0.087 175.733 176.094 -0.456 0.000 1.048 163 V CA 0.312 62.386 62.300 -0.378 0.000 0.997 163 V CB -0.206 31.521 31.823 -0.159 0.000 0.987 163 V HN -0.628 7.309 8.190 -0.324 0.059 0.477 164 H N 6.983 125.966 119.070 -0.145 0.000 2.860 164 H HA 0.313 nan 4.556 nan 0.000 0.312 164 H C -1.286 173.880 175.328 -0.269 0.000 0.995 164 H CA -1.411 54.462 56.048 -0.290 0.000 1.311 164 H CB 1.959 31.430 29.762 -0.486 0.000 1.478 164 H HN 0.966 9.188 8.280 -0.096 0.000 0.508 165 T N 6.092 120.600 114.554 -0.077 0.000 2.853 165 T HA 0.249 nan 4.350 nan 0.000 0.317 165 T C -0.351 174.328 174.700 -0.035 0.000 1.059 165 T CA -0.380 61.730 62.100 0.016 0.000 0.954 165 T CB -0.277 68.628 68.868 0.060 0.000 0.994 165 T HN 0.443 8.643 8.240 -0.068 0.000 0.479 166 F N 7.392 127.411 119.950 0.114 0.000 2.496 166 F HA 0.120 nan 4.527 nan 0.000 0.344 166 F C -0.675 175.172 175.800 0.078 0.000 1.155 166 F CA -1.667 56.384 58.000 0.085 0.000 1.302 166 F CB -0.452 38.593 39.000 0.074 0.000 1.159 166 F HN 0.207 8.666 8.300 0.265 0.000 0.595 167 P HA -0.043 nan 4.420 nan 0.000 0.269 167 P C -1.394 176.017 177.300 0.185 0.000 1.215 167 P CA -0.405 62.799 63.100 0.173 0.000 0.780 167 P CB 0.440 32.227 31.700 0.145 0.000 0.898 168 A N 0.444 123.354 122.820 0.150 0.000 2.407 168 A HA 0.154 nan 4.320 nan 0.000 0.248 168 A C -0.098 177.601 177.584 0.192 0.000 1.082 168 A CA -0.147 52.002 52.037 0.187 0.000 0.785 168 A CB 1.056 20.146 19.000 0.149 0.000 1.020 168 A HN -0.015 8.199 8.150 0.107 0.000 0.489 169 V N 1.853 121.892 119.914 0.208 0.000 2.409 169 V HA 0.198 nan 4.120 nan 0.000 0.291 169 V C -0.986 175.214 176.094 0.176 0.000 1.020 169 V CA -1.172 61.226 62.300 0.164 0.000 0.848 169 V CB 1.042 32.922 31.823 0.095 0.000 0.990 169 V HN 0.572 8.891 8.190 0.214 0.000 0.430 170 L N 7.754 129.070 121.223 0.154 0.000 2.361 170 L HA 0.110 nan 4.340 nan 0.000 0.278 170 L C -0.391 176.437 176.870 -0.070 0.000 1.113 170 L CA 0.313 55.130 54.840 -0.039 0.000 0.849 170 L CB 0.217 42.250 42.059 -0.043 0.000 1.155 170 L HN 0.211 8.540 8.230 0.165 0.000 0.452 171 Q N 7.332 127.055 119.800 -0.128 0.000 2.199 171 Q HA 0.285 nan 4.340 nan 0.000 0.232 171 Q C 0.798 176.741 176.000 -0.094 0.000 0.969 171 Q CA -1.097 54.657 55.803 -0.082 0.000 0.925 171 Q CB 1.282 29.979 28.738 -0.068 0.000 1.198 171 Q HN 0.659 8.801 8.270 -0.214 0.000 0.494 172 S N 1.468 117.130 115.700 -0.063 0.000 2.419 172 S HA -0.249 nan 4.470 nan 0.000 0.233 172 S C 0.221 174.776 174.600 -0.074 0.000 1.016 172 S CA 2.777 60.942 58.200 -0.059 0.000 0.974 172 S CB -0.433 62.743 63.200 -0.040 0.000 0.786 172 S HN 0.485 8.767 8.310 -0.047 0.000 0.492 173 S N -0.355 115.295 115.700 -0.083 0.000 2.561 173 S HA 0.030 nan 4.470 nan 0.000 0.225 173 S C 0.808 175.324 174.600 -0.140 0.000 0.977 173 S CA -0.075 58.070 58.200 -0.092 0.000 0.926 173 S CB 0.181 63.337 63.200 -0.073 0.000 0.769 173 S HN -0.514 7.719 8.310 -0.077 0.030 0.533 174 G N 0.629 109.325 108.800 -0.173 0.000 2.176 174 G HA2 -0.359 nan 3.960 nan 0.000 0.253 174 G HA3 -0.359 nan 3.960 nan 0.000 0.253 174 G C -1.504 173.201 174.900 -0.324 0.000 0.979 174 G CA 0.363 45.317 45.100 -0.243 0.000 0.641 174 G HN -0.023 7.984 8.290 -0.156 0.189 0.530 175 L N -0.304 120.761 121.223 -0.263 0.000 2.399 175 L HA 0.551 nan 4.340 nan 0.000 0.265 175 L C -1.092 175.552 176.870 -0.377 0.000 1.089 175 L CA -1.624 53.075 54.840 -0.236 0.000 0.802 175 L CB 0.797 42.788 42.059 -0.114 0.000 1.180 175 L HN -0.829 7.197 8.230 -0.202 0.083 0.454 176 Y N 0.122 120.209 120.300 -0.356 0.000 2.458 176 Y HA 0.447 nan 4.550 nan 0.000 0.322 176 Y C -1.117 174.477 175.900 -0.509 0.000 1.259 176 Y CA -0.659 57.119 58.100 -0.536 0.000 1.302 176 Y CB 2.583 40.519 38.460 -0.873 0.000 1.314 176 Y HN 0.422 8.502 8.280 -0.332 0.000 0.509 177 S N -2.353 113.381 115.700 0.056 0.000 2.543 177 S HA 0.731 nan 4.470 nan 0.000 0.274 177 S C -2.267 172.519 174.600 0.309 0.000 1.149 177 S CA -0.347 58.011 58.200 0.264 0.000 0.866 177 S CB 1.446 64.739 63.200 0.155 0.000 1.111 177 S HN -0.115 8.294 8.310 0.165 0.000 0.457 178 L N -0.871 120.542 121.223 0.317 0.000 2.801 178 L HA 0.684 nan 4.340 nan 0.000 0.264 178 L C -2.576 174.425 176.870 0.219 0.000 1.086 178 L CA -0.740 54.250 54.840 0.249 0.000 0.920 178 L CB 3.077 45.289 42.059 0.254 0.000 1.529 178 L HN 1.066 9.380 8.230 0.328 0.113 0.399 179 S N -2.220 113.643 115.700 0.271 0.000 2.546 179 S HA 0.580 nan 4.470 nan 0.000 0.274 179 S C -1.975 172.857 174.600 0.386 0.000 1.121 179 S CA -0.201 58.180 58.200 0.302 0.000 0.887 179 S CB 3.259 66.630 63.200 0.284 0.000 1.094 179 S HN 0.209 8.719 8.310 0.334 0.000 0.474 180 S N 3.144 119.047 115.700 0.339 0.000 2.718 180 S HA 0.517 nan 4.470 nan 0.000 0.294 180 S C -1.542 173.329 174.600 0.451 0.000 1.157 180 S CA -1.447 56.978 58.200 0.375 0.000 1.121 180 S CB 0.472 63.899 63.200 0.377 0.000 1.015 180 S HN 0.128 8.622 8.310 0.306 0.000 0.479 181 V N 7.559 127.666 119.914 0.321 0.000 2.743 181 V HA 0.688 nan 4.120 nan 0.000 0.301 181 V C -2.019 174.042 176.094 -0.055 0.000 1.057 181 V CA -1.097 61.319 62.300 0.193 0.000 1.006 181 V CB 2.204 34.185 31.823 0.263 0.000 1.024 181 V HN 0.597 8.965 8.190 0.297 0.000 0.473 182 V N 5.251 124.994 119.914 -0.285 0.000 2.686 182 V HA 0.549 nan 4.120 nan 0.000 0.306 182 V C -1.797 174.072 176.094 -0.374 0.000 1.065 182 V CA -1.455 60.535 62.300 -0.517 0.000 0.894 182 V CB 4.550 35.700 31.823 -1.122 0.000 1.004 182 V HN 0.974 8.931 8.190 -0.226 0.097 0.424 183 T N 10.465 124.851 114.554 -0.279 0.000 2.728 183 T HA 0.472 nan 4.350 nan 0.000 0.296 183 T C -0.540 174.020 174.700 -0.234 0.000 0.940 183 T CA -0.027 61.957 62.100 -0.193 0.000 1.013 183 T CB -0.418 68.389 68.868 -0.101 0.000 0.912 183 T HN -0.179 7.890 8.240 -0.285 0.000 0.484 184 V N 1.178 120.948 119.914 -0.241 0.000 3.040 184 V HA 0.736 nan 4.120 nan 0.000 0.312 184 V C -2.679 173.348 176.094 -0.111 0.000 1.115 184 V CA -4.338 57.833 62.300 -0.216 0.000 0.998 184 V CB 1.944 33.507 31.823 -0.434 0.000 1.042 184 V HN 0.647 8.706 8.190 -0.219 0.000 0.433 185 P HA 0.150 nan 4.420 nan 0.000 0.268 185 P C 0.126 177.423 177.300 -0.005 0.000 1.205 185 P CA 0.122 63.214 63.100 -0.014 0.000 0.771 185 P CB 0.401 32.109 31.700 0.013 0.000 0.858 186 S N 4.928 120.624 115.700 -0.006 0.000 2.423 186 S HA -0.254 nan 4.470 nan 0.000 0.231 186 S C 1.987 176.600 174.600 0.022 0.000 1.014 186 S CA 3.133 61.335 58.200 0.002 0.000 0.965 186 S CB -0.171 63.028 63.200 -0.001 0.000 0.785 186 S HN 0.569 8.873 8.310 -0.009 0.000 0.495 187 S N 0.562 116.276 115.700 0.024 0.000 2.419 187 S HA -0.264 nan 4.470 nan 0.000 0.233 187 S C 1.036 175.663 174.600 0.044 0.000 1.016 187 S CA 2.497 60.714 58.200 0.029 0.000 0.974 187 S CB -0.080 63.133 63.200 0.022 0.000 0.786 187 S HN 0.378 8.668 8.310 0.018 0.031 0.492 188 S N -0.010 115.731 115.700 0.068 0.000 2.562 188 S HA 0.000 nan 4.470 nan 0.000 0.221 188 S C 1.477 176.159 174.600 0.137 0.000 0.975 188 S CA 1.255 59.515 58.200 0.101 0.000 0.918 188 S CB 0.245 63.536 63.200 0.151 0.000 0.772 188 S HN -0.756 7.569 8.310 0.066 0.025 0.531 189 L N 0.770 122.065 121.223 0.120 0.000 2.556 189 L HA -0.271 nan 4.340 nan 0.000 0.230 189 L C 0.845 177.776 176.870 0.101 0.000 1.163 189 L CA 1.832 56.746 54.840 0.124 0.000 0.819 189 L CB -0.738 41.365 42.059 0.072 0.000 0.939 189 L HN -0.653 7.571 8.230 0.086 0.057 0.452 190 G N -5.135 103.709 108.800 0.073 0.000 3.581 190 G HA2 0.077 nan 3.960 nan 0.000 0.248 190 G HA3 0.077 nan 3.960 nan 0.000 0.248 190 G C -0.159 174.761 174.900 0.033 0.000 1.037 190 G CA 0.310 45.441 45.100 0.051 0.000 0.902 190 G HN -0.200 8.056 8.290 0.068 0.074 0.512 191 T N -3.914 110.658 114.554 0.030 0.000 3.231 191 T HA 0.227 nan 4.350 nan 0.000 0.292 191 T C -0.360 174.324 174.700 -0.026 0.000 1.001 191 T CA -0.642 61.462 62.100 0.005 0.000 0.920 191 T CB 0.804 69.678 68.868 0.010 0.000 1.140 191 T HN -0.242 7.900 8.240 0.049 0.127 0.525 192 Q N 0.599 120.369 119.800 -0.049 0.000 2.281 192 Q HA 0.244 nan 4.340 nan 0.000 0.263 192 Q C -1.957 173.873 176.000 -0.284 0.000 0.989 192 Q CA -0.375 55.309 55.803 -0.198 0.000 0.852 192 Q CB 3.970 32.548 28.738 -0.267 0.000 1.337 192 Q HN -0.353 7.917 8.270 -0.000 0.000 0.418 193 T N 0.669 115.056 114.554 -0.279 0.000 2.743 193 T HA 0.211 nan 4.350 nan 0.000 0.293 193 T C -0.669 173.865 174.700 -0.277 0.000 0.945 193 T CA -1.179 60.821 62.100 -0.165 0.000 1.030 193 T CB 0.174 69.004 68.868 -0.063 0.000 0.912 193 T HN 0.039 8.131 8.240 -0.248 0.000 0.483 194 Y N 5.329 125.714 120.300 0.142 0.000 2.342 194 Y HA 0.186 nan 4.550 nan 0.000 0.338 194 Y C -1.547 174.535 175.900 0.304 0.000 0.965 194 Y CA -1.169 57.091 58.100 0.266 0.000 1.159 194 Y CB 1.365 39.981 38.460 0.261 0.000 1.157 194 Y HN 0.413 8.835 8.280 0.236 0.000 0.486 195 I N 2.878 123.663 120.570 0.359 0.000 2.465 195 I HA 0.556 nan 4.170 nan 0.000 0.291 195 I C -1.472 174.520 176.117 -0.209 0.000 1.014 195 I CA -2.497 58.854 61.300 0.086 0.000 1.093 195 I CB 2.890 40.901 38.000 0.018 0.000 1.267 195 I HN 0.320 8.918 8.210 0.399 -0.148 0.431 196 c N 5.297 123.563 118.600 -0.557 0.000 2.319 196 c HA 0.659 nan 4.570 nan 0.000 0.335 196 c C -1.000 172.792 174.090 -0.496 0.000 1.274 196 c CA -4.074 51.650 56.329 -1.009 0.000 1.806 196 c CB 0.415 42.168 42.510 -1.261 0.000 2.329 196 c HN 0.880 8.897 8.230 -0.355 0.000 0.524 197 N N 4.744 123.193 118.700 -0.418 0.000 2.609 197 N HA 0.321 nan 4.740 nan 0.000 0.234 197 N C -1.138 174.237 175.510 -0.224 0.000 1.001 197 N CA -0.669 52.237 53.050 -0.241 0.000 0.926 197 N CB 0.362 38.753 38.487 -0.160 0.000 1.130 197 N HN 0.696 8.656 8.380 -0.513 0.113 0.510 198 V N 4.555 124.346 119.914 -0.206 0.000 2.432 198 V HA 0.261 nan 4.120 nan 0.000 0.275 198 V C -1.593 174.424 176.094 -0.129 0.000 1.043 198 V CA -0.642 61.547 62.300 -0.184 0.000 0.925 198 V CB 0.118 31.818 31.823 -0.204 0.000 0.985 198 V HN 0.286 8.357 8.190 -0.199 0.000 0.466 199 N N 7.170 125.806 118.700 -0.107 0.000 2.284 199 N HA 0.600 nan 4.740 nan 0.000 0.300 199 N C -2.658 172.848 175.510 -0.007 0.000 1.047 199 N CA -0.717 52.299 53.050 -0.057 0.000 0.821 199 N CB 3.477 41.931 38.487 -0.055 0.000 1.337 199 N HN 0.212 8.518 8.380 -0.123 0.000 0.482 200 H N 7.201 126.207 119.070 -0.107 0.000 2.974 200 H HA 0.368 nan 4.556 nan 0.000 0.285 200 H C -0.449 174.850 175.328 -0.048 0.000 1.227 200 H CA -1.337 54.654 56.048 -0.095 0.000 1.569 200 H CB 1.496 31.197 29.762 -0.102 0.000 1.648 200 H HN 0.664 8.968 8.280 0.040 0.000 0.521 201 K N 6.050 126.326 120.400 -0.206 0.000 2.020 201 K HA -0.314 nan 4.320 nan 0.000 0.212 201 K C 0.168 176.603 176.600 -0.274 0.000 1.050 201 K CA 5.367 61.536 56.287 -0.195 0.000 0.929 201 K CB -2.162 30.262 32.500 -0.127 0.000 0.714 201 K HN 0.631 8.810 8.250 -0.118 0.000 0.443 202 P HA -0.219 nan 4.420 nan 0.000 0.218 202 P C 0.299 177.471 177.300 -0.213 0.000 1.154 202 P CA 2.674 65.579 63.100 -0.323 0.000 0.872 202 P CB -0.272 31.187 31.700 -0.402 0.000 0.790 203 S N -7.335 108.204 115.700 -0.268 0.000 2.535 203 S HA -0.078 nan 4.470 nan 0.000 0.214 203 S C -0.059 174.522 174.600 -0.032 0.000 0.980 203 S CA -0.147 58.030 58.200 -0.037 0.000 0.907 203 S CB 0.765 64.046 63.200 0.136 0.000 0.790 203 S HN -0.633 7.326 8.310 -0.567 0.011 0.510 204 N N -1.251 117.400 118.700 -0.082 0.000 2.776 204 N HA -0.353 nan 4.740 nan 0.000 0.249 204 N C -0.958 174.541 175.510 -0.018 0.000 1.111 204 N CA 1.368 54.388 53.050 -0.049 0.000 0.711 204 N CB -1.016 37.452 38.487 -0.032 0.000 1.065 204 N HN -0.077 8.003 8.380 -0.164 0.202 0.556 205 T N 1.602 116.159 114.554 0.005 0.000 2.856 205 T HA 0.099 nan 4.350 nan 0.000 0.292 205 T C -1.293 173.405 174.700 -0.003 0.000 0.980 205 T CA 0.533 62.646 62.100 0.022 0.000 1.091 205 T CB 1.295 70.204 68.868 0.069 0.000 0.936 205 T HN -0.237 7.985 8.240 0.000 0.018 0.503 206 K N 6.003 126.390 120.400 -0.021 0.000 2.601 206 K HA 0.640 nan 4.320 nan 0.000 0.249 206 K C -1.796 174.774 176.600 -0.049 0.000 0.966 206 K CA -0.711 55.552 56.287 -0.040 0.000 0.827 206 K CB 1.845 34.324 32.500 -0.036 0.000 1.178 206 K HN 0.025 8.265 8.250 -0.018 0.000 0.437 207 V N 0.840 120.710 119.914 -0.072 0.000 3.078 207 V HA 0.583 nan 4.120 nan 0.000 0.311 207 V C -2.356 173.676 176.094 -0.104 0.000 1.138 207 V CA -2.233 60.018 62.300 -0.081 0.000 1.007 207 V CB 4.314 36.081 31.823 -0.093 0.000 1.045 207 V HN 0.730 8.869 8.190 -0.085 0.000 0.432 208 D N 1.118 121.462 120.400 -0.094 0.000 2.620 208 D HA 0.476 nan 4.640 nan 0.000 0.252 208 D C -1.901 174.344 176.300 -0.091 0.000 1.207 208 D CA -0.336 53.600 54.000 -0.107 0.000 0.884 208 D CB 3.114 43.869 40.800 -0.076 0.000 1.262 208 D HN -0.002 8.323 8.370 -0.075 0.000 0.552 209 K N 4.191 124.520 120.400 -0.118 0.000 2.274 209 K HA 0.351 nan 4.320 nan 0.000 0.262 209 K C -1.800 174.786 176.600 -0.024 0.000 0.961 209 K CA -2.427 53.821 56.287 -0.066 0.000 0.833 209 K CB 2.331 34.785 32.500 -0.076 0.000 1.102 209 K HN 0.421 8.563 8.250 -0.180 0.000 0.436 210 K N 5.607 126.026 120.400 0.030 0.000 2.248 210 K HA 0.338 nan 4.320 nan 0.000 0.281 210 K C -0.809 175.867 176.600 0.127 0.000 1.054 210 K CA -0.696 55.641 56.287 0.085 0.000 0.903 210 K CB 0.985 33.525 32.500 0.067 0.000 1.077 210 K HN 0.308 8.573 8.250 0.025 0.000 0.474 211 V N 8.083 128.119 119.914 0.204 0.000 2.370 211 V HA 0.212 nan 4.120 nan 0.000 0.279 211 V C -1.457 174.754 176.094 0.196 0.000 1.029 211 V CA -0.884 61.542 62.300 0.210 0.000 0.870 211 V CB 0.191 32.183 31.823 0.283 0.000 0.984 211 V HN 0.223 8.574 8.190 0.267 0.000 0.451 212 E N 5.365 125.649 120.200 0.141 0.000 2.336 212 E HA 0.491 nan 4.350 nan 0.000 0.267 212 E C -2.621 174.034 176.600 0.093 0.000 0.906 212 E CA -3.870 52.603 56.400 0.121 0.000 0.781 212 E CB 0.993 30.750 29.700 0.096 0.000 1.261 212 E HN 0.094 8.529 8.360 0.124 0.000 0.436 213 P HA 0.118 nan 4.420 nan 0.000 0.268 213 P C -1.817 175.512 177.300 0.049 0.000 1.205 213 P CA 0.045 63.181 63.100 0.058 0.000 0.771 213 P CB 0.597 32.329 31.700 0.053 0.000 0.858 214 K N 2.877 123.302 120.400 0.041 0.000 2.469 214 K HA 0.305 nan 4.320 nan 0.000 0.254 214 K C 0.119 176.735 176.600 0.027 0.000 0.939 214 K CA -1.724 54.583 56.287 0.034 0.000 0.812 214 K CB 2.903 35.424 32.500 0.036 0.000 1.301 214 K HN 0.152 8.425 8.250 0.039 0.000 0.433 215 S N 3.350 119.063 115.700 0.022 0.000 3.033 215 S HA 0.024 nan 4.470 nan 0.000 0.258 215 S C -0.600 174.009 174.600 0.015 0.000 1.207 215 S CA 0.654 58.864 58.200 0.018 0.000 1.248 215 S CB -1.873 61.336 63.200 0.016 0.000 0.932 215 S HN 0.325 8.649 8.310 0.023 0.000 0.472 216 C N 0.000 119.310 119.300 0.016 0.000 2.653 216 C HA 0.000 nan 4.460 nan 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 8.144 8.230 0.019 0.098 0.568