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 2rcs_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IPANGNTKYD PKFQGKATIT ADTSSNTAYL 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 0.000 175.988 176.000 -0.020 0.000 1.003 1 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 1 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 2 V N 0.569 120.373 119.914 -0.183 0.000 2.914 2 V HA 0.588 nan 4.120 nan 0.000 0.314 2 V C -1.955 173.892 176.094 -0.412 0.000 1.084 2 V CA -0.856 61.243 62.300 -0.335 0.000 0.963 2 V CB 1.843 33.318 31.823 -0.580 0.000 1.025 2 V HN -0.550 7.500 8.190 -0.234 0.000 0.432 3 Q N 1.367 121.047 119.800 -0.200 0.000 2.511 3 Q HA 0.501 nan 4.340 nan 0.000 0.289 3 Q C -1.993 173.997 176.000 -0.016 0.000 1.021 3 Q CA -1.329 54.424 55.803 -0.085 0.000 0.785 3 Q CB 3.693 32.423 28.738 -0.013 0.000 1.472 3 Q HN 0.270 8.466 8.270 -0.123 0.000 0.411 4 L N 0.281 121.525 121.223 0.034 0.000 2.343 4 L HA 0.511 nan 4.340 nan 0.000 0.278 4 L C -2.108 174.772 176.870 0.017 0.000 0.996 4 L CA -0.918 53.931 54.840 0.015 0.000 0.831 4 L CB 1.541 43.621 42.059 0.035 0.000 1.232 4 L HN 0.572 8.847 8.230 0.074 0.000 0.413 5 Q N 3.845 123.636 119.800 -0.015 0.000 2.325 5 Q HA 0.333 nan 4.340 nan 0.000 0.262 5 Q C -1.715 174.285 176.000 0.001 0.000 0.968 5 Q CA -1.822 53.983 55.803 0.003 0.000 0.877 5 Q CB 2.131 30.865 28.738 -0.007 0.000 1.253 5 Q HN 0.743 8.880 8.270 -0.046 0.106 0.448 6 Q N 6.789 126.608 119.800 0.031 0.000 2.205 6 Q HA 0.417 nan 4.340 nan 0.000 0.249 6 Q C -0.494 175.543 176.000 0.061 0.000 0.948 6 Q CA -1.505 54.332 55.803 0.056 0.000 0.895 6 Q CB 2.744 31.534 28.738 0.086 0.000 1.249 6 Q HN 0.400 9.038 8.270 0.045 -0.341 0.458 7 S N 1.817 117.566 115.700 0.081 0.000 2.596 7 S HA 0.018 nan 4.470 nan 0.000 0.260 7 S C -0.137 174.502 174.600 0.065 0.000 1.336 7 S CA 0.266 58.507 58.200 0.068 0.000 0.993 7 S CB 1.054 64.301 63.200 0.077 0.000 0.923 7 S HN -0.037 8.341 8.310 0.114 0.000 0.567 8 G N -1.396 107.435 108.800 0.052 0.000 2.634 8 G HA2 -0.016 nan 3.960 nan 0.000 0.255 8 G HA3 -0.016 nan 3.960 nan 0.000 0.255 8 G C -0.643 174.288 174.900 0.053 0.000 1.205 8 G CA -0.763 44.364 45.100 0.046 0.000 0.884 8 G HN 0.030 8.349 8.290 0.047 0.000 0.549 9 A N -0.288 122.561 122.820 0.048 0.000 2.520 9 A HA -0.060 nan 4.320 nan 0.000 0.235 9 A C -0.573 177.046 177.584 0.058 0.000 1.065 9 A CA 0.939 53.010 52.037 0.056 0.000 0.764 9 A CB 0.448 19.476 19.000 0.046 0.000 1.002 9 A HN 0.049 8.222 8.150 0.040 0.000 0.502 10 E N 0.277 120.521 120.200 0.073 0.000 2.238 10 E HA 0.350 nan 4.350 nan 0.000 0.267 10 E C -1.698 174.963 176.600 0.102 0.000 0.887 10 E CA -1.364 55.081 56.400 0.074 0.000 0.769 10 E CB 3.504 33.240 29.700 0.060 0.000 1.187 10 E HN 0.155 8.567 8.360 0.087 0.000 0.416 11 L N 1.507 122.797 121.223 0.113 0.000 2.377 11 L HA 0.626 nan 4.340 nan 0.000 0.270 11 L C -0.909 176.051 176.870 0.150 0.000 0.991 11 L CA -0.805 54.142 54.840 0.179 0.000 0.851 11 L CB 0.896 43.082 42.059 0.212 0.000 1.218 11 L HN 0.310 8.596 8.230 0.094 0.000 0.420 12 V N 4.420 124.410 119.914 0.127 0.000 2.823 12 V HA 0.376 nan 4.120 nan 0.000 0.312 12 V C -1.203 174.921 176.094 0.050 0.000 1.072 12 V CA -2.062 60.282 62.300 0.074 0.000 0.937 12 V CB 3.476 35.325 31.823 0.043 0.000 1.013 12 V HN 0.685 8.960 8.190 0.142 0.000 0.430 13 K N 3.376 123.788 120.400 0.020 0.000 2.185 13 K HA 0.474 nan 4.320 nan 0.000 0.271 13 K C -1.851 174.740 176.600 -0.015 0.000 1.013 13 K CA -2.431 53.848 56.287 -0.014 0.000 0.943 13 K CB -0.283 32.203 32.500 -0.022 0.000 0.998 13 K HN 0.319 8.582 8.250 0.022 0.000 0.468 14 P HA -0.216 nan 4.420 nan 0.000 0.269 14 P C 0.194 177.480 177.300 -0.023 0.000 1.215 14 P CA 0.486 63.573 63.100 -0.022 0.000 0.780 14 P CB -0.004 31.677 31.700 -0.031 0.000 0.898 15 G N 1.123 109.910 108.800 -0.021 0.000 2.253 15 G HA2 -0.484 nan 3.960 nan 0.000 0.251 15 G HA3 -0.484 nan 3.960 nan 0.000 0.251 15 G C -0.815 174.071 174.900 -0.023 0.000 0.998 15 G CA -0.018 45.069 45.100 -0.023 0.000 0.621 15 G HN 0.472 8.644 8.290 -0.018 0.107 0.524 16 A N -0.154 122.654 122.820 -0.021 0.000 2.301 16 A HA 0.326 nan 4.320 nan 0.000 0.287 16 A C -2.154 175.412 177.584 -0.029 0.000 1.274 16 A CA -0.943 51.080 52.037 -0.022 0.000 0.865 16 A CB 1.800 20.791 19.000 -0.015 0.000 1.324 16 A HN -0.558 7.466 8.150 -0.019 0.116 0.508 17 S N -3.512 112.167 115.700 -0.034 0.000 2.595 17 S HA 0.895 nan 4.470 nan 0.000 0.281 17 S C -0.934 173.635 174.600 -0.052 0.000 1.117 17 S CA -1.506 56.664 58.200 -0.050 0.000 0.873 17 S CB 1.687 64.853 63.200 -0.057 0.000 1.108 17 S HN -0.073 8.219 8.310 -0.030 0.000 0.477 18 V N 0.132 120.000 119.914 -0.076 0.000 3.007 18 V HA 0.504 nan 4.120 nan 0.000 0.311 18 V C -2.363 173.663 176.094 -0.113 0.000 1.120 18 V CA -1.453 60.800 62.300 -0.078 0.000 0.980 18 V CB 3.072 34.847 31.823 -0.079 0.000 1.033 18 V HN 0.345 8.478 8.190 -0.095 0.000 0.429 19 K N 2.072 122.422 120.400 -0.084 0.000 2.502 19 K HA 0.763 nan 4.320 nan 0.000 0.254 19 K C -0.952 175.631 176.600 -0.029 0.000 0.947 19 K CA -0.640 55.600 56.287 -0.078 0.000 0.834 19 K CB 1.790 34.260 32.500 -0.050 0.000 1.112 19 K HN 0.137 8.355 8.250 -0.053 0.000 0.427 20 L N 5.347 126.510 121.223 -0.101 0.000 2.387 20 L HA 0.673 nan 4.340 nan 0.000 0.266 20 L C -1.121 175.796 176.870 0.079 0.000 1.059 20 L CA -1.436 53.383 54.840 -0.034 0.000 0.801 20 L CB 2.098 44.073 42.059 -0.139 0.000 1.223 20 L HN 0.895 8.886 8.230 -0.224 0.104 0.456 21 S N -1.671 114.122 115.700 0.156 0.000 2.632 21 S HA 0.797 nan 4.470 nan 0.000 0.289 21 S C -1.787 172.909 174.600 0.160 0.000 1.115 21 S CA -1.820 56.419 58.200 0.064 0.000 0.889 21 S CB 2.976 66.120 63.200 -0.094 0.000 1.116 21 S HN 0.355 8.755 8.310 0.151 0.000 0.486 22 c N 1.453 120.051 118.600 -0.003 0.000 2.679 22 c HA 0.454 nan 4.570 nan 0.000 0.354 22 c C -1.654 172.340 174.090 -0.159 0.000 1.067 22 c CA -0.325 55.961 56.329 -0.073 0.000 1.317 22 c CB 1.263 43.642 42.510 -0.218 0.000 1.843 22 c HN 0.444 8.565 8.230 -0.182 0.000 0.459 23 T N 10.513 124.987 114.554 -0.132 0.000 2.767 23 T HA 0.572 nan 4.350 nan 0.000 0.284 23 T C -1.503 173.097 174.700 -0.166 0.000 0.973 23 T CA -0.325 61.681 62.100 -0.155 0.000 0.996 23 T CB 1.313 70.112 68.868 -0.116 0.000 0.927 23 T HN 1.008 9.098 8.240 -0.090 0.096 0.456 24 A N 6.308 128.975 122.820 -0.256 0.000 2.310 24 A HA 0.837 nan 4.320 nan 0.000 0.299 24 A C -1.517 175.846 177.584 -0.369 0.000 1.147 24 A CA -1.924 49.895 52.037 -0.363 0.000 0.818 24 A CB 1.342 19.889 19.000 -0.754 0.000 1.096 24 A HN 0.234 8.217 8.150 -0.279 0.000 0.495 25 S N 1.624 117.160 115.700 -0.273 0.000 2.619 25 S HA 0.236 nan 4.470 nan 0.000 0.280 25 S C 0.249 174.786 174.600 -0.104 0.000 1.150 25 S CA -0.858 57.227 58.200 -0.191 0.000 0.978 25 S CB 1.686 64.820 63.200 -0.111 0.000 1.041 25 S HN 0.304 8.505 8.310 -0.181 0.000 0.485 26 G N 3.242 111.995 108.800 -0.078 0.000 2.229 26 G HA2 -0.293 nan 3.960 nan 0.000 0.189 26 G HA3 -0.293 nan 3.960 nan 0.000 0.189 26 G C -2.090 172.908 174.900 0.163 0.000 1.000 26 G CA 0.069 45.193 45.100 0.040 0.000 0.663 26 G HN 0.644 8.856 8.290 -0.130 0.000 0.493 27 F N -4.139 115.704 119.950 -0.177 0.000 2.773 27 F HA 0.280 nan 4.527 nan 0.000 0.314 27 F C -2.595 173.114 175.800 -0.153 0.000 1.160 27 F CA -2.772 55.127 58.000 -0.169 0.000 0.920 27 F CB 1.116 39.900 39.000 -0.361 0.000 1.323 27 F HN -0.942 7.136 8.300 -0.280 0.053 0.457 28 N N 0.890 119.535 118.700 -0.093 0.000 2.425 28 N HA 0.280 nan 4.740 nan 0.000 0.268 28 N C 1.661 177.091 175.510 -0.134 0.000 0.991 28 N CA -1.687 51.258 53.050 -0.174 0.000 0.931 28 N CB 1.093 39.556 38.487 -0.039 0.000 1.130 28 N HN 0.219 8.696 8.380 0.161 0.000 0.493 29 I N 0.836 121.232 120.570 -0.289 0.000 2.700 29 I HA -0.310 nan 4.170 nan 0.000 0.261 29 I C 0.692 176.798 176.117 -0.019 0.000 1.219 29 I CA 2.667 63.887 61.300 -0.133 0.000 1.463 29 I CB -0.283 37.602 38.000 -0.192 0.000 1.092 29 I HN 0.339 8.668 8.210 -0.353 -0.330 0.452 30 K N -1.093 119.288 120.400 -0.031 0.000 2.362 30 K HA -0.249 nan 4.320 nan 0.000 0.200 30 K C 1.423 178.013 176.600 -0.017 0.000 1.046 30 K CA 2.502 58.771 56.287 -0.030 0.000 0.952 30 K CB -0.521 31.964 32.500 -0.025 0.000 0.753 30 K HN -0.147 8.361 8.250 -0.052 -0.290 0.466 31 D N -1.906 118.528 120.400 0.056 0.000 2.347 31 D HA -0.003 nan 4.640 nan 0.000 0.213 31 D C -0.137 176.221 176.300 0.097 0.000 0.985 31 D CA 1.131 55.188 54.000 0.094 0.000 0.879 31 D CB 0.562 41.474 40.800 0.186 0.000 0.919 31 D HN -0.305 8.069 8.370 0.089 0.049 0.526 32 T N -1.913 112.686 114.554 0.074 0.000 2.696 32 T HA 0.287 nan 4.350 nan 0.000 0.291 32 T C -2.245 172.375 174.700 -0.134 0.000 1.095 32 T CA -1.845 60.286 62.100 0.053 0.000 1.026 32 T CB 2.182 71.242 68.868 0.319 0.000 1.390 32 T HN -0.782 7.448 8.240 0.069 0.051 0.513 33 Y N -1.367 118.954 120.300 0.036 0.000 2.419 33 Y HA 0.174 nan 4.550 nan 0.000 0.328 33 Y C -0.999 174.886 175.900 -0.025 0.000 1.162 33 Y CA -1.149 56.927 58.100 -0.040 0.000 1.174 33 Y CB 2.634 41.031 38.460 -0.105 0.000 1.228 33 Y HN 0.153 8.547 8.280 0.191 0.000 0.473 34 M N -0.088 119.540 119.600 0.046 0.000 2.181 34 M HA 0.402 nan 4.480 nan 0.000 0.323 34 M C -1.123 175.093 176.300 -0.141 0.000 1.004 34 M CA -0.692 54.594 55.300 -0.023 0.000 0.941 34 M CB 2.243 34.817 32.600 -0.043 0.000 1.579 34 M HN 0.448 8.757 8.290 0.031 0.000 0.427 35 H N 2.148 121.133 119.070 -0.141 0.000 2.567 35 H HA 0.623 nan 4.556 nan 0.000 0.345 35 H C -1.324 173.845 175.328 -0.266 0.000 1.169 35 H CA -1.284 54.719 56.048 -0.075 0.000 1.227 35 H CB 3.384 33.175 29.762 0.049 0.000 1.607 35 H HN 1.030 9.243 8.280 0.064 0.105 0.534 36 W N -1.280 120.009 121.300 -0.019 0.000 2.739 36 W HA 0.346 nan 4.660 nan 0.000 0.331 36 W C -1.866 174.633 176.519 -0.033 0.000 1.049 36 W CA -0.872 56.460 57.345 -0.022 0.000 1.234 36 W CB 2.490 31.901 29.460 -0.081 0.000 1.404 36 W HN 0.294 8.541 8.180 0.111 0.000 0.477 37 V N -0.188 119.954 119.914 0.379 0.000 2.925 37 V HA 0.847 nan 4.120 nan 0.000 0.311 37 V C -2.839 173.469 176.094 0.356 0.000 1.104 37 V CA -3.010 59.489 62.300 0.330 0.000 0.954 37 V CB 4.223 36.306 31.823 0.434 0.000 1.022 37 V HN 0.823 9.190 8.190 0.472 0.106 0.427 38 K N 3.400 123.919 120.400 0.198 0.000 2.156 38 K HA 0.750 nan 4.320 nan 0.000 0.254 38 K C -2.624 174.024 176.600 0.080 0.000 0.950 38 K CA -2.012 54.277 56.287 0.002 0.000 0.849 38 K CB 3.489 35.986 32.500 -0.006 0.000 1.100 38 K HN 0.780 9.137 8.250 0.178 0.000 0.434 39 Q N 4.474 124.268 119.800 -0.010 0.000 2.444 39 Q HA 0.288 nan 4.340 nan 0.000 0.251 39 Q C -1.436 174.569 176.000 0.007 0.000 0.939 39 Q CA -0.665 55.182 55.803 0.073 0.000 0.740 39 Q CB 2.932 31.785 28.738 0.190 0.000 1.308 39 Q HN 0.379 8.528 8.270 -0.201 0.000 0.461 40 R N 6.415 126.931 120.500 0.026 0.000 2.738 40 R HA 0.197 nan 4.340 nan 0.000 0.268 40 R C -2.195 174.131 176.300 0.043 0.000 1.062 40 R CA -1.368 54.748 56.100 0.026 0.000 1.158 40 R CB -0.371 29.956 30.300 0.046 0.000 1.046 40 R HN 0.447 8.749 8.270 0.054 0.000 0.493 41 P HA -0.199 nan 4.420 nan 0.000 0.256 41 P C -0.569 176.765 177.300 0.055 0.000 1.173 41 P CA 1.389 64.525 63.100 0.059 0.000 0.768 41 P CB -0.148 31.593 31.700 0.069 0.000 0.758 42 E N 1.619 121.853 120.200 0.056 0.000 3.286 42 E HA -0.265 4.085 4.350 0.000 0.000 0.292 42 E C -0.699 175.927 176.600 0.044 0.000 0.928 42 E CA 0.663 57.092 56.400 0.049 0.000 0.982 42 E CB -1.225 28.503 29.700 0.047 0.000 1.500 42 E HN 0.431 nan 8.360 nan 0.000 0.441 43 Q N -1.374 118.454 119.800 0.048 0.000 2.712 43 Q HA 0.237 nan 4.340 nan 0.000 0.267 43 Q C -0.456 175.574 176.000 0.050 0.000 1.062 43 Q CA -0.839 54.992 55.803 0.048 0.000 0.888 43 Q CB 1.878 30.648 28.738 0.054 0.000 1.374 43 Q HN -0.342 7.915 8.270 0.053 0.045 0.498 44 G N -1.197 107.635 108.800 0.054 0.000 2.510 44 G HA2 0.134 nan 3.960 nan 0.000 0.280 44 G HA3 0.134 nan 3.960 nan 0.000 0.280 44 G C -1.993 172.954 174.900 0.078 0.000 1.386 44 G CA -1.482 43.649 45.100 0.052 0.000 1.047 44 G HN 0.076 8.400 8.290 0.056 0.000 0.527 45 L N -0.915 120.356 121.223 0.080 0.000 2.334 45 L HA 0.310 nan 4.340 nan 0.000 0.277 45 L C -0.574 176.406 176.870 0.183 0.000 1.075 45 L CA -0.374 54.544 54.840 0.130 0.000 0.804 45 L CB 0.666 42.788 42.059 0.105 0.000 1.174 45 L HN -0.061 8.203 8.230 0.056 0.000 0.438 46 E N 3.725 124.068 120.200 0.238 0.000 2.241 46 E HA 0.285 nan 4.350 nan 0.000 0.263 46 E C -1.934 174.870 176.600 0.339 0.000 0.882 46 E CA -1.715 54.866 56.400 0.302 0.000 0.769 46 E CB 3.852 33.750 29.700 0.330 0.000 1.185 46 E HN 0.271 8.772 8.360 0.234 0.000 0.415 47 W N 7.273 128.677 121.300 0.172 0.000 2.253 47 W HA -0.023 nan 4.660 nan 0.000 0.322 47 W C -1.296 175.241 176.519 0.031 0.000 1.342 47 W CA 1.423 58.845 57.345 0.128 0.000 1.218 47 W CB 0.567 30.108 29.460 0.134 0.000 1.205 47 W HN 0.560 9.044 8.180 0.506 0.000 0.551 48 I N 4.420 124.581 120.570 -0.682 0.000 2.681 48 I HA 0.080 nan 4.170 nan 0.000 0.247 48 I C -0.863 174.610 176.117 -1.073 0.000 1.091 48 I CA 1.354 62.074 61.300 -0.968 0.000 1.442 48 I CB 1.657 39.201 38.000 -0.761 0.000 1.219 48 I HN 0.351 8.198 8.210 -0.605 0.000 0.451 49 G N -5.385 102.582 108.800 -1.388 0.000 2.340 49 G HA2 0.442 nan 3.960 nan 0.000 0.299 49 G HA3 0.442 nan 3.960 nan 0.000 0.299 49 G C -3.399 171.095 174.900 -0.677 0.000 1.291 49 G CA 0.553 44.867 45.100 -1.310 0.000 0.841 49 G HN -0.820 6.774 8.290 -1.159 0.000 0.500 50 R N -3.962 116.296 120.500 -0.402 0.000 2.710 50 R HA 1.032 nan 4.340 nan 0.000 0.270 50 R C -2.590 173.582 176.300 -0.214 0.000 1.021 50 R CA -1.356 54.568 56.100 -0.293 0.000 0.889 50 R CB 3.835 33.814 30.300 -0.536 0.000 1.243 50 R HN 0.615 8.588 8.270 -0.495 0.000 0.464 51 I N -1.897 118.610 120.570 -0.106 0.000 4.300 51 I HA 0.846 nan 4.170 nan 0.000 0.225 51 I C -2.591 173.571 176.117 0.076 0.000 0.969 51 I CA -2.527 58.766 61.300 -0.011 0.000 1.550 51 I CB 2.540 40.546 38.000 0.010 0.000 1.257 51 I HN 0.287 8.424 8.210 -0.121 0.000 0.395 52 P HA 0.322 nan 4.420 nan 0.000 0.491 52 P C 1.066 178.349 177.300 -0.028 0.000 1.114 52 P CA 1.197 64.281 63.100 -0.025 0.000 2.071 52 P CB 1.366 33.046 31.700 -0.033 0.000 1.292 53 A N 1.174 123.963 122.820 -0.052 0.000 2.019 53 A HA -0.162 nan 4.320 nan 0.000 0.219 53 A C 0.132 177.706 177.584 -0.016 0.000 1.164 53 A CA 2.499 54.514 52.037 -0.037 0.000 0.644 53 A CB -0.584 18.384 19.000 -0.053 0.000 0.805 53 A HN 0.673 8.771 8.150 -0.087 0.000 0.449 54 N N -4.642 114.052 118.700 -0.009 0.000 2.082 54 N HA 0.003 nan 4.740 nan 0.000 0.228 54 N C 0.103 175.622 175.510 0.016 0.000 1.341 54 N CA -0.510 52.544 53.050 0.007 0.000 0.873 54 N CB 0.370 38.865 38.487 0.014 0.000 1.137 54 N HN -0.475 7.870 8.380 -0.016 0.026 0.505 55 G N -0.649 108.161 108.800 0.017 0.000 2.162 55 G HA2 -0.518 nan 3.960 nan 0.000 0.260 55 G HA3 -0.518 nan 3.960 nan 0.000 0.260 55 G C -0.861 174.058 174.900 0.031 0.000 0.976 55 G CA 0.371 45.487 45.100 0.026 0.000 0.655 55 G HN -0.148 8.147 8.290 0.008 0.000 0.533 56 N N 0.943 119.665 118.700 0.036 0.000 2.483 56 N HA -0.050 nan 4.740 nan 0.000 0.264 56 N C -1.276 174.245 175.510 0.019 0.000 1.197 56 N CA 1.024 54.099 53.050 0.042 0.000 0.927 56 N CB 1.472 39.997 38.487 0.064 0.000 1.065 56 N HN -0.186 8.513 8.380 0.035 -0.297 0.461 57 T N -2.657 111.886 114.554 -0.018 0.000 2.916 57 T HA 0.602 nan 4.350 nan 0.000 0.292 57 T C -1.264 173.326 174.700 -0.182 0.000 1.055 57 T CA -2.209 59.797 62.100 -0.157 0.000 1.009 57 T CB 3.017 71.732 68.868 -0.255 0.000 1.118 57 T HN -0.074 8.174 8.240 0.012 0.000 0.497 58 K N -0.030 120.168 120.400 -0.336 0.000 2.501 58 K HA 0.447 nan 4.320 nan 0.000 0.252 58 K C -2.209 174.160 176.600 -0.386 0.000 0.934 58 K CA -0.986 55.214 56.287 -0.146 0.000 0.797 58 K CB 4.765 37.317 32.500 0.087 0.000 1.270 58 K HN 0.339 8.313 8.250 -0.459 0.000 0.431 59 Y N -0.797 119.535 120.300 0.054 0.000 2.602 59 Y HA 0.480 nan 4.550 nan 0.000 0.342 59 Y C -1.080 174.889 175.900 0.116 0.000 1.029 59 Y CA -1.357 56.701 58.100 -0.070 0.000 1.080 59 Y CB 3.055 41.503 38.460 -0.020 0.000 1.284 59 Y HN -0.001 8.413 8.280 0.224 0.000 0.485 60 D N 0.995 121.566 120.400 0.286 0.000 2.304 60 D HA 0.408 nan 4.640 nan 0.000 0.250 60 D C -0.771 175.738 176.300 0.349 0.000 1.107 60 D CA -2.784 51.484 54.000 0.448 0.000 0.885 60 D CB 1.745 42.882 40.800 0.561 0.000 1.192 60 D HN 0.216 8.643 8.370 0.095 0.000 0.436 61 P HA -0.256 nan 4.420 nan 0.000 0.217 61 P C 1.151 178.506 177.300 0.091 0.000 1.148 61 P CA 2.118 65.310 63.100 0.154 0.000 0.834 61 P CB 0.293 32.065 31.700 0.119 0.000 0.783 62 K N -2.901 117.547 120.400 0.081 0.000 2.442 62 K HA -0.234 nan 4.320 nan 0.000 0.198 62 K C 0.997 177.388 176.600 -0.347 0.000 1.044 62 K CA 2.409 58.614 56.287 -0.136 0.000 0.948 62 K CB -0.140 32.237 32.500 -0.206 0.000 0.762 62 K HN -0.180 8.479 8.250 0.167 -0.308 0.472 63 F N -3.432 116.534 119.950 0.027 0.000 2.724 63 F HA 0.312 nan 4.527 nan 0.000 0.310 63 F C 0.216 175.944 175.800 -0.120 0.000 1.107 63 F CA -1.075 56.912 58.000 -0.022 0.000 1.218 63 F CB 0.015 39.018 39.000 0.005 0.000 1.042 63 F HN -0.160 8.122 8.300 0.267 0.178 0.540 64 Q N 2.402 122.213 119.800 0.017 0.000 2.029 64 Q HA -0.301 nan 4.340 nan 0.000 0.209 64 Q C 1.690 177.589 176.000 -0.168 0.000 0.999 64 Q CA 3.766 59.503 55.803 -0.111 0.000 0.857 64 Q CB -0.333 28.379 28.738 -0.042 0.000 0.926 64 Q HN -0.514 7.671 8.270 0.043 0.111 0.415 65 G N -5.226 103.515 108.800 -0.099 0.000 3.440 65 G HA2 -0.028 nan 3.960 nan 0.000 0.263 65 G HA3 -0.028 nan 3.960 nan 0.000 0.263 65 G C -1.008 173.844 174.900 -0.079 0.000 1.236 65 G CA -0.117 44.926 45.100 -0.095 0.000 0.927 65 G HN 0.261 8.507 8.290 -0.073 0.000 0.530 66 K N 0.608 120.967 120.400 -0.068 0.000 2.485 66 K HA 0.153 nan 4.320 nan 0.000 0.200 66 K C -1.776 174.797 176.600 -0.045 0.000 1.352 66 K CA 0.005 56.280 56.287 -0.020 0.000 0.953 66 K CB 1.993 34.533 32.500 0.067 0.000 1.387 66 K HN -0.350 7.667 8.250 -0.087 0.181 0.512 67 A N -2.215 120.561 122.820 -0.074 0.000 2.355 67 A HA 0.741 nan 4.320 nan 0.000 0.324 67 A C -0.867 176.573 177.584 -0.239 0.000 1.117 67 A CA -1.256 50.701 52.037 -0.132 0.000 0.785 67 A CB 1.883 20.840 19.000 -0.072 0.000 1.254 67 A HN -0.432 7.671 8.150 -0.079 0.000 0.453 68 T N 4.020 118.494 114.554 -0.133 0.000 2.881 68 T HA 0.368 nan 4.350 nan 0.000 0.291 68 T C -1.330 173.387 174.700 0.029 0.000 0.990 68 T CA -0.061 62.019 62.100 -0.034 0.000 0.976 68 T CB 1.757 70.584 68.868 -0.069 0.000 0.970 68 T HN 0.226 8.376 8.240 -0.149 0.000 0.438 69 I N 8.242 128.923 120.570 0.185 0.000 2.412 69 I HA 0.611 nan 4.170 nan 0.000 0.296 69 I C -1.197 174.977 176.117 0.096 0.000 0.987 69 I CA -1.005 60.336 61.300 0.068 0.000 1.180 69 I CB 1.881 39.903 38.000 0.036 0.000 1.340 69 I HN 0.596 9.068 8.210 0.436 0.000 0.455 70 T N 2.396 117.027 114.554 0.129 0.000 2.865 70 T HA 0.416 nan 4.350 nan 0.000 0.294 70 T C -2.351 172.490 174.700 0.236 0.000 1.119 70 T CA -2.196 59.992 62.100 0.147 0.000 1.007 70 T CB 3.485 72.409 68.868 0.093 0.000 1.225 70 T HN 0.061 8.396 8.240 0.158 0.000 0.515 71 A N -1.312 121.622 122.820 0.190 0.000 2.572 71 A HA 0.713 nan 4.320 nan 0.000 0.295 71 A C -1.922 175.757 177.584 0.158 0.000 1.072 71 A CA -0.445 51.699 52.037 0.179 0.000 0.691 71 A CB 3.078 22.129 19.000 0.085 0.000 1.291 71 A HN 0.101 8.330 8.150 0.132 0.000 0.404 72 D N 1.493 121.988 120.400 0.159 0.000 2.421 72 D HA 0.241 nan 4.640 nan 0.000 0.254 72 D C 0.902 177.226 176.300 0.039 0.000 1.238 72 D CA -0.848 53.221 54.000 0.115 0.000 0.919 72 D CB 2.134 43.052 40.800 0.197 0.000 1.152 72 D HN 0.404 8.858 8.370 0.140 0.000 0.552 73 T N 0.210 114.769 114.554 0.008 0.000 2.962 73 T HA -0.072 nan 4.350 nan 0.000 0.270 73 T C 0.993 175.674 174.700 -0.032 0.000 1.088 73 T CA 2.027 64.110 62.100 -0.028 0.000 1.127 73 T CB -0.602 68.250 68.868 -0.028 0.000 0.883 73 T HN 0.425 8.674 8.240 0.014 0.000 0.493 74 S N 1.626 117.320 115.700 -0.011 0.000 2.402 74 S HA -0.116 nan 4.470 nan 0.000 0.229 74 S C 1.163 175.751 174.600 -0.020 0.000 1.021 74 S CA 2.322 60.515 58.200 -0.013 0.000 0.974 74 S CB 0.308 63.508 63.200 -0.000 0.000 0.800 74 S HN -0.341 8.098 8.310 0.004 -0.126 0.484 75 S N -0.916 114.777 115.700 -0.012 0.000 2.539 75 S HA 0.075 nan 4.470 nan 0.000 0.221 75 S C 0.263 174.818 174.600 -0.075 0.000 0.987 75 S CA -0.034 58.152 58.200 -0.024 0.000 0.929 75 S CB 1.544 64.756 63.200 0.021 0.000 0.832 75 S HN -0.725 7.569 8.310 0.006 0.020 0.492 76 N N 0.849 119.492 118.700 -0.094 0.000 2.740 76 N HA -0.320 nan 4.740 nan 0.000 0.248 76 N C -1.927 173.467 175.510 -0.193 0.000 1.062 76 N CA 1.224 54.171 53.050 -0.172 0.000 0.704 76 N CB -0.491 37.856 38.487 -0.234 0.000 0.968 76 N HN -0.278 7.870 8.380 -0.065 0.192 0.547 77 T N -1.673 112.795 114.554 -0.144 0.000 2.893 77 T HA 0.732 nan 4.350 nan 0.000 0.291 77 T C -2.419 172.136 174.700 -0.241 0.000 1.028 77 T CA -0.690 61.271 62.100 -0.232 0.000 0.995 77 T CB 3.688 72.379 68.868 -0.294 0.000 1.051 77 T HN -0.555 7.630 8.240 -0.079 0.007 0.470 78 A N 2.931 125.585 122.820 -0.276 0.000 2.356 78 A HA 1.040 nan 4.320 nan 0.000 0.323 78 A C -2.539 174.962 177.584 -0.137 0.000 1.119 78 A CA -2.169 49.834 52.037 -0.057 0.000 0.790 78 A CB 3.090 22.154 19.000 0.108 0.000 1.273 78 A HN 0.763 8.750 8.150 -0.272 0.000 0.452 79 Y N -2.301 118.144 120.300 0.242 0.000 2.536 79 Y HA 0.670 nan 4.550 nan 0.000 0.347 79 Y C -1.516 174.219 175.900 -0.274 0.000 1.000 79 Y CA -1.939 56.196 58.100 0.057 0.000 1.051 79 Y CB 4.456 42.904 38.460 -0.021 0.000 1.259 79 Y HN 0.713 9.116 8.280 0.367 0.098 0.468 80 L N 0.968 121.884 121.223 -0.511 0.000 2.372 80 L HA 0.504 nan 4.340 nan 0.000 0.274 80 L C -2.555 174.030 176.870 -0.476 0.000 0.988 80 L CA -0.818 53.499 54.840 -0.873 0.000 0.833 80 L CB 2.853 43.851 42.059 -1.769 0.000 1.236 80 L HN 0.419 8.438 8.230 -0.352 0.000 0.410 81 Q N 7.105 126.717 119.800 -0.313 0.000 2.348 81 Q HA 0.659 nan 4.340 nan 0.000 0.265 81 Q C -2.061 173.806 176.000 -0.221 0.000 0.998 81 Q CA -1.671 53.999 55.803 -0.221 0.000 0.831 81 Q CB 2.932 31.582 28.738 -0.147 0.000 1.251 81 Q HN 0.719 8.821 8.270 -0.280 0.000 0.456 82 L N 7.783 128.874 121.223 -0.220 0.000 2.287 82 L HA 0.539 nan 4.340 nan 0.000 0.287 82 L C -1.425 175.379 176.870 -0.110 0.000 1.022 82 L CA -1.016 53.720 54.840 -0.174 0.000 0.814 82 L CB 1.549 43.472 42.059 -0.226 0.000 1.217 82 L HN 0.741 8.840 8.230 -0.219 0.000 0.420 83 S N 3.782 119.433 115.700 -0.082 0.000 2.722 83 S HA 0.336 nan 4.470 nan 0.000 0.292 83 S C -0.028 174.546 174.600 -0.042 0.000 1.135 83 S CA -1.398 56.764 58.200 -0.063 0.000 1.003 83 S CB 1.662 64.822 63.200 -0.066 0.000 1.067 83 S HN 0.579 8.841 8.310 -0.080 0.000 0.546 84 S N 0.710 116.387 115.700 -0.038 0.000 3.317 84 S HA -0.467 nan 4.470 nan 0.000 0.358 84 S C -0.442 174.147 174.600 -0.019 0.000 0.945 84 S CA 0.300 58.482 58.200 -0.029 0.000 1.279 84 S CB -1.686 61.496 63.200 -0.030 0.000 0.905 84 S HN 0.447 8.732 8.310 -0.041 0.000 0.507 85 L N -0.301 120.912 121.223 -0.016 0.000 2.578 85 L HA -0.241 nan 4.340 nan 0.000 0.279 85 L C 0.131 177.002 176.870 0.001 0.000 1.227 85 L CA 1.220 56.059 54.840 -0.001 0.000 0.900 85 L CB -0.429 41.630 42.059 0.001 0.000 1.144 85 L HN -0.625 7.592 8.230 -0.022 0.000 0.496 86 T N -0.708 113.854 114.554 0.013 0.000 2.831 86 T HA 0.419 nan 4.350 nan 0.000 0.287 86 T C 0.879 175.590 174.700 0.019 0.000 1.070 86 T CA -1.399 60.705 62.100 0.005 0.000 1.010 86 T CB 2.653 71.520 68.868 -0.001 0.000 1.264 86 T HN 0.353 8.930 8.240 0.028 -0.320 0.532 87 S N -0.963 114.741 115.700 0.007 0.000 2.399 87 S HA -0.313 nan 4.470 nan 0.000 0.231 87 S C 2.231 176.852 174.600 0.035 0.000 1.022 87 S CA 3.082 61.289 58.200 0.012 0.000 0.983 87 S CB -0.262 62.932 63.200 -0.008 0.000 0.803 87 S HN 0.411 8.717 8.310 -0.005 0.000 0.480 88 E N 1.605 121.824 120.200 0.033 0.000 2.267 88 E HA -0.221 nan 4.350 nan 0.000 0.197 88 E C 1.545 178.201 176.600 0.093 0.000 0.998 88 E CA 2.423 58.851 56.400 0.046 0.000 0.830 88 E CB -0.436 29.279 29.700 0.024 0.000 0.751 88 E HN -0.519 7.827 8.360 0.020 0.026 0.491 89 D N -2.412 118.057 120.400 0.115 0.000 2.355 89 D HA 0.050 nan 4.640 nan 0.000 0.218 89 D C 0.052 176.495 176.300 0.237 0.000 1.004 89 D CA 0.753 54.876 54.000 0.205 0.000 0.880 89 D CB 0.252 41.153 40.800 0.168 0.000 0.911 89 D HN -0.388 7.862 8.370 0.084 0.171 0.528 90 T N 3.286 117.930 114.554 0.150 0.000 2.817 90 T HA -0.139 nan 4.350 nan 0.000 0.295 90 T C -1.445 173.316 174.700 0.102 0.000 0.958 90 T CA 2.383 64.568 62.100 0.142 0.000 1.157 90 T CB -0.302 68.626 68.868 0.101 0.000 0.898 90 T HN -0.452 7.693 8.240 0.111 0.161 0.536 91 A N 5.779 128.649 122.820 0.083 0.000 2.410 91 A HA 0.369 nan 4.320 nan 0.000 0.300 91 A C -2.748 174.761 177.584 -0.125 0.000 1.077 91 A CA -0.037 51.949 52.037 -0.085 0.000 0.610 91 A CB 2.174 20.997 19.000 -0.297 0.000 1.371 91 A HN 0.030 8.283 8.150 0.173 0.000 0.510 92 V N -1.351 118.439 119.914 -0.207 0.000 2.435 92 V HA 0.646 nan 4.120 nan 0.000 0.290 92 V C -1.293 174.602 176.094 -0.330 0.000 1.030 92 V CA -1.112 61.083 62.300 -0.175 0.000 0.881 92 V CB 1.057 32.792 31.823 -0.147 0.000 0.983 92 V HN -0.006 8.074 8.190 -0.184 0.000 0.445 93 Y N 5.109 125.379 120.300 -0.050 0.000 2.335 93 Y HA 0.493 nan 4.550 nan 0.000 0.338 93 Y C -0.747 175.193 175.900 0.066 0.000 0.977 93 Y CA -1.884 56.284 58.100 0.114 0.000 1.114 93 Y CB 1.939 40.515 38.460 0.193 0.000 1.182 93 Y HN 0.669 8.914 8.280 0.126 0.111 0.463 94 Y N 2.052 122.608 120.300 0.426 0.000 2.496 94 Y HA 0.439 nan 4.550 nan 0.000 0.331 94 Y C -1.521 174.386 175.900 0.012 0.000 1.140 94 Y CA -1.026 57.248 58.100 0.290 0.000 1.166 94 Y CB 3.656 42.372 38.460 0.426 0.000 1.249 94 Y HN 1.027 9.549 8.280 0.585 0.108 0.479 95 c N 1.226 119.745 118.600 -0.135 0.000 2.408 95 c HA 0.843 nan 4.570 nan 0.000 0.321 95 c C -2.233 171.593 174.090 -0.439 0.000 1.245 95 c CA -2.845 53.046 56.329 -0.729 0.000 1.523 95 c CB 1.864 43.723 42.510 -1.085 0.000 2.178 95 c HN 0.224 8.684 8.230 0.103 -0.168 0.488 96 A N 7.388 129.871 122.820 -0.562 0.000 2.435 96 A HA 0.931 nan 4.320 nan 0.000 0.304 96 A C -2.808 174.575 177.584 -0.335 0.000 1.064 96 A CA -1.535 50.079 52.037 -0.705 0.000 0.727 96 A CB 3.083 21.197 19.000 -1.476 0.000 1.284 96 A HN 0.883 8.603 8.150 -0.536 0.109 0.415 97 S N 0.537 116.113 115.700 -0.208 0.000 2.752 97 S HA 0.703 nan 4.470 nan 0.000 0.284 97 S C -0.990 173.661 174.600 0.085 0.000 1.189 97 S CA -2.081 56.121 58.200 0.003 0.000 0.835 97 S CB 2.197 65.461 63.200 0.106 0.000 1.192 97 S HN 0.252 8.406 8.310 -0.260 0.000 0.506 98 Y N -0.294 119.971 120.300 -0.058 0.000 3.108 98 Y HA -0.355 nan 4.550 nan 0.000 0.208 98 Y C -0.062 175.904 175.900 0.111 0.000 1.245 98 Y CA 0.535 58.618 58.100 -0.029 0.000 1.171 98 Y CB -2.064 36.329 38.460 -0.111 0.000 1.331 98 Y HN 0.849 9.248 8.280 0.199 0.000 0.534 99 Y N -2.823 117.518 120.300 0.068 0.000 4.668 99 Y HA -0.488 nan 4.550 nan 0.000 0.234 99 Y C 0.497 176.343 175.900 -0.090 0.000 1.056 99 Y CA 1.198 59.284 58.100 -0.025 0.000 2.025 99 Y CB -2.303 36.130 38.460 -0.045 0.000 1.613 99 Y HN 0.366 8.664 8.280 0.047 0.010 0.653 100 G N -4.193 104.566 108.800 -0.069 0.000 2.194 100 G HA2 -0.505 nan 3.960 nan 0.000 0.236 100 G HA3 -0.505 nan 3.960 nan 0.000 0.236 100 G C 0.558 175.517 174.900 0.098 0.000 0.987 100 G CA 0.165 45.218 45.100 -0.078 0.000 0.635 100 G HN -0.205 7.866 8.290 -0.088 0.166 0.520 101 I N 1.100 121.663 120.570 -0.012 0.000 2.252 101 I HA -0.375 nan 4.170 nan 0.000 0.245 101 I C 0.030 175.962 176.117 -0.308 0.000 1.102 101 I CA 3.375 64.551 61.300 -0.207 0.000 1.385 101 I CB 0.383 38.147 38.000 -0.394 0.000 1.064 101 I HN -0.779 7.378 8.210 0.013 0.062 0.414 102 Y N -3.048 117.327 120.300 0.126 0.000 2.335 102 Y HA 0.142 nan 4.550 nan 0.000 0.338 102 Y C -2.009 173.910 175.900 0.032 0.000 0.977 102 Y CA -1.227 56.951 58.100 0.129 0.000 1.114 102 Y CB 1.296 39.793 38.460 0.062 0.000 1.182 102 Y HN -0.815 7.490 8.280 0.043 0.000 0.463 103 W N 1.269 122.668 121.300 0.164 0.000 2.781 103 W HA 0.416 nan 4.660 nan 0.000 0.345 103 W C -0.610 175.985 176.519 0.127 0.000 1.085 103 W CA -1.171 56.234 57.345 0.099 0.000 1.198 103 W CB 3.488 32.965 29.460 0.030 0.000 1.423 103 W HN 0.312 8.830 8.180 0.564 0.000 0.532 104 G N -0.338 108.663 108.800 0.334 0.000 2.562 104 G HA2 0.120 nan 3.960 nan 0.000 0.275 104 G HA3 0.120 nan 3.960 nan 0.000 0.275 104 G C -0.604 174.503 174.900 0.345 0.000 1.196 104 G CA -0.767 44.475 45.100 0.236 0.000 0.908 104 G HN 0.279 8.757 8.290 0.314 0.000 0.524 105 Q N 0.006 119.942 119.800 0.226 0.000 2.364 105 Q HA -0.211 nan 4.340 nan 0.000 0.207 105 Q C 0.491 176.604 176.000 0.188 0.000 0.970 105 Q CA 0.270 56.207 55.803 0.223 0.000 0.888 105 Q CB 0.363 29.179 28.738 0.130 0.000 0.951 105 Q HN 0.373 8.738 8.270 0.158 0.000 0.469 106 G N -0.783 108.045 108.800 0.047 0.000 2.650 106 G HA2 -0.292 nan 3.960 nan 0.000 0.686 106 G HA3 -0.292 nan 3.960 nan 0.000 0.686 106 G C -1.729 173.104 174.900 -0.111 0.000 1.205 106 G CA -0.730 44.164 45.100 -0.343 0.000 0.781 106 G HN -0.762 7.727 8.290 0.113 -0.132 0.648 107 T N 3.225 117.745 114.554 -0.056 0.000 2.881 107 T HA 0.284 nan 4.350 nan 0.000 0.291 107 T C -0.502 174.256 174.700 0.096 0.000 0.990 107 T CA -0.309 61.831 62.100 0.066 0.000 0.976 107 T CB 2.488 71.446 68.868 0.151 0.000 0.970 107 T HN -0.026 8.153 8.240 -0.100 0.000 0.438 108 T N 9.847 124.445 114.554 0.075 0.000 2.794 108 T HA 0.460 nan 4.350 nan 0.000 0.296 108 T C -1.751 173.036 174.700 0.145 0.000 0.949 108 T CA 0.935 63.093 62.100 0.098 0.000 1.101 108 T CB 0.179 69.089 68.868 0.069 0.000 0.905 108 T HN 0.611 8.885 8.240 0.056 0.000 0.516 109 L N 7.391 128.737 121.223 0.204 0.000 2.333 109 L HA 0.706 nan 4.340 nan 0.000 0.280 109 L C -2.056 174.928 176.870 0.190 0.000 1.004 109 L CA -1.171 53.792 54.840 0.205 0.000 0.820 109 L CB 2.953 45.183 42.059 0.284 0.000 1.247 109 L HN 0.771 9.132 8.230 0.218 0.000 0.416 110 T N 7.994 122.653 114.554 0.175 0.000 2.815 110 T HA 0.379 nan 4.350 nan 0.000 0.289 110 T C -1.620 173.185 174.700 0.175 0.000 1.000 110 T CA -0.549 61.667 62.100 0.194 0.000 0.958 110 T CB 1.262 70.287 68.868 0.261 0.000 0.944 110 T HN 0.239 8.577 8.240 0.163 0.000 0.442 111 V N 7.821 127.810 119.914 0.125 0.000 2.364 111 V HA 0.636 nan 4.120 nan 0.000 0.272 111 V C -1.649 174.458 176.094 0.022 0.000 1.036 111 V CA -0.982 61.362 62.300 0.073 0.000 0.880 111 V CB -0.116 31.738 31.823 0.052 0.000 0.991 111 V HN 0.318 8.578 8.190 0.116 0.000 0.460 112 S N 6.031 121.718 115.700 -0.022 0.000 2.535 112 S HA 0.336 nan 4.470 nan 0.000 0.272 112 S C -0.662 173.799 174.600 -0.232 0.000 1.149 112 S CA -1.329 56.763 58.200 -0.180 0.000 0.888 112 S CB 1.637 64.634 63.200 -0.338 0.000 1.110 112 S HN 0.283 8.600 8.310 0.011 0.000 0.463 113 S N 4.785 120.341 115.700 -0.239 0.000 2.575 113 S HA 0.109 nan 4.470 nan 0.000 0.215 113 S C 0.593 175.043 174.600 -0.251 0.000 0.966 113 S CA -0.019 58.068 58.200 -0.189 0.000 0.911 113 S CB 0.175 63.299 63.200 -0.127 0.000 0.780 113 S HN 0.496 8.671 8.310 -0.225 0.000 0.514 114 A N 2.339 124.888 122.820 -0.453 0.000 2.407 114 A HA 0.010 nan 4.320 nan 0.000 0.248 114 A C -0.734 176.624 177.584 -0.377 0.000 1.082 114 A CA -0.014 51.740 52.037 -0.472 0.000 0.785 114 A CB 0.377 18.971 19.000 -0.677 0.000 1.020 114 A HN -0.641 7.090 8.150 -0.574 0.074 0.489 115 S N 0.056 115.689 115.700 -0.111 0.000 2.713 115 S HA 0.118 nan 4.470 nan 0.000 0.283 115 S C -0.856 173.882 174.600 0.230 0.000 1.161 115 S CA -0.425 57.813 58.200 0.064 0.000 0.999 115 S CB 1.329 64.559 63.200 0.051 0.000 1.039 115 S HN -0.091 8.162 8.310 -0.095 0.000 0.548 116 T N 3.240 117.969 114.554 0.291 0.000 2.908 116 T HA -0.121 nan 4.350 nan 0.000 0.301 116 T C -1.727 173.133 174.700 0.268 0.000 1.019 116 T CA 1.265 63.567 62.100 0.336 0.000 1.152 116 T CB 0.184 69.183 68.868 0.218 0.000 0.966 116 T HN 0.051 8.429 8.240 0.230 0.000 0.540 117 K N 6.592 127.189 120.400 0.327 0.000 2.543 117 K HA 0.330 nan 4.320 nan 0.000 0.255 117 K C -1.298 175.439 176.600 0.228 0.000 0.934 117 K CA -0.734 55.691 56.287 0.231 0.000 0.810 117 K CB 3.329 35.936 32.500 0.179 0.000 1.315 117 K HN 0.614 9.021 8.250 0.438 0.106 0.433 118 G N 3.478 112.383 108.800 0.175 0.000 2.572 118 G HA2 0.319 nan 3.960 nan 0.000 0.261 118 G HA3 0.319 nan 3.960 nan 0.000 0.261 118 G C -2.194 172.719 174.900 0.021 0.000 1.197 118 G CA -1.998 43.171 45.100 0.116 0.000 0.870 118 G HN 0.285 8.663 8.290 0.147 0.000 0.548 119 P HA 0.274 nan 4.420 nan 0.000 0.280 119 P C -1.638 175.614 177.300 -0.079 0.000 1.272 119 P CA -0.918 62.171 63.100 -0.018 0.000 0.819 119 P CB 2.460 34.093 31.700 -0.111 0.000 1.122 120 S N -0.961 114.667 115.700 -0.121 0.000 2.451 120 S HA 0.308 nan 4.470 nan 0.000 0.301 120 S C -1.145 173.112 174.600 -0.571 0.000 1.116 120 S CA -0.597 57.403 58.200 -0.335 0.000 1.093 120 S CB 2.066 65.101 63.200 -0.275 0.000 1.017 120 S HN 0.221 8.502 8.310 -0.048 0.000 0.482 121 V N 5.138 124.662 119.914 -0.650 0.000 2.378 121 V HA 0.627 nan 4.120 nan 0.000 0.288 121 V C -1.310 174.435 176.094 -0.582 0.000 1.016 121 V CA -0.948 61.048 62.300 -0.507 0.000 0.840 121 V CB 0.460 32.129 31.823 -0.258 0.000 0.994 121 V HN 0.330 8.188 8.190 -0.553 0.000 0.431 122 F N 5.367 125.339 119.950 0.037 0.000 2.492 122 F HA 0.646 nan 4.527 nan 0.000 0.327 122 F C -2.194 173.644 175.800 0.062 0.000 1.079 122 F CA -3.712 54.315 58.000 0.045 0.000 0.967 122 F CB 1.880 40.908 39.000 0.046 0.000 1.169 122 F HN 0.783 8.988 8.300 -0.159 0.000 0.472 123 P HA 0.426 nan 4.420 nan 0.000 0.281 123 P C -1.586 175.824 177.300 0.182 0.000 1.249 123 P CA -0.705 62.512 63.100 0.195 0.000 0.810 123 P CB 0.771 32.569 31.700 0.163 0.000 1.008 124 L N 2.695 124.024 121.223 0.177 0.000 2.435 124 L HA 0.239 nan 4.340 nan 0.000 0.253 124 L C -0.931 176.008 176.870 0.115 0.000 1.087 124 L CA -1.454 53.468 54.840 0.137 0.000 0.950 124 L CB -0.282 41.865 42.059 0.147 0.000 1.304 124 L HN 0.554 8.825 8.230 0.208 0.084 0.453 125 A N 3.597 126.476 122.820 0.098 0.000 2.540 125 A HA -0.042 nan 4.320 nan 0.000 0.239 125 A C -1.981 175.635 177.584 0.053 0.000 1.061 125 A CA -1.638 50.448 52.037 0.082 0.000 0.758 125 A CB -0.722 18.322 19.000 0.074 0.000 0.991 125 A HN 0.076 8.283 8.150 0.095 0.000 0.502 126 P HA 0.028 nan 4.420 nan 0.000 0.276 126 P C -1.748 175.566 177.300 0.022 0.000 1.230 126 P CA -0.118 62.990 63.100 0.014 0.000 0.776 126 P CB 0.950 32.650 31.700 -0.000 0.000 0.888 127 S N 2.235 117.944 115.700 0.014 0.000 2.566 127 S HA 0.320 nan 4.470 nan 0.000 0.298 127 S C 0.319 174.926 174.600 0.011 0.000 1.083 127 S CA -3.137 55.072 58.200 0.016 0.000 0.978 127 S CB 1.608 64.817 63.200 0.015 0.000 1.073 127 S HN 0.108 8.422 8.310 0.007 0.000 0.491 128 S N 3.717 119.425 115.700 0.012 0.000 2.399 128 S HA -0.167 nan 4.470 nan 0.000 0.231 128 S C 1.901 176.505 174.600 0.007 0.000 1.022 128 S CA 2.827 61.033 58.200 0.010 0.000 0.983 128 S CB 0.172 63.378 63.200 0.011 0.000 0.803 128 S HN 0.514 8.833 8.310 0.015 0.000 0.480 129 K N 0.976 121.380 120.400 0.007 0.000 2.155 129 K HA -0.132 nan 4.320 nan 0.000 0.203 129 K C 0.494 177.096 176.600 0.003 0.000 1.052 129 K CA 1.855 58.145 56.287 0.005 0.000 0.948 129 K CB 0.145 32.649 32.500 0.005 0.000 0.728 129 K HN -0.710 7.526 8.250 0.008 0.019 0.448 130 S N -1.556 114.146 115.700 0.003 0.000 2.582 130 S HA 0.150 nan 4.470 nan 0.000 0.249 130 S C -1.747 172.851 174.600 -0.004 0.000 1.072 130 S CA -0.198 58.002 58.200 0.001 0.000 1.115 130 S CB -0.118 63.083 63.200 0.003 0.000 0.790 130 S HN -0.036 8.144 8.310 0.005 0.133 0.459 131 T N 1.853 116.405 114.554 -0.003 0.000 2.861 131 T HA 0.471 nan 4.350 nan 0.000 0.287 131 T C -1.459 173.238 174.700 -0.005 0.000 1.003 131 T CA -0.104 61.992 62.100 -0.007 0.000 0.977 131 T CB 2.312 71.178 68.868 -0.004 0.000 0.996 131 T HN -0.687 7.462 8.240 -0.001 0.091 0.448 132 S N 4.384 120.080 115.700 -0.007 0.000 2.537 132 S HA 0.311 nan 4.470 nan 0.000 0.270 132 S C -0.019 174.577 174.600 -0.006 0.000 1.142 132 S CA -0.138 58.059 58.200 -0.005 0.000 0.870 132 S CB 1.967 65.165 63.200 -0.004 0.000 1.112 132 S HN 0.296 8.599 8.310 -0.012 0.000 0.466 133 G N 2.331 111.128 108.800 -0.004 0.000 2.244 133 G HA2 -0.322 nan 3.960 nan 0.000 0.274 133 G HA3 -0.322 nan 3.960 nan 0.000 0.274 133 G C -0.219 174.678 174.900 -0.006 0.000 1.002 133 G CA 0.847 45.944 45.100 -0.004 0.000 0.740 133 G HN 0.821 9.109 8.290 -0.003 0.000 0.516 134 G N -4.893 103.903 108.800 -0.006 0.000 2.159 134 G HA2 -0.352 nan 3.960 nan 0.000 0.227 134 G HA3 -0.352 nan 3.960 nan 0.000 0.227 134 G C -1.192 173.701 174.900 -0.012 0.000 0.986 134 G CA -0.379 44.718 45.100 -0.005 0.000 0.651 134 G HN -0.110 8.120 8.290 -0.005 0.057 0.523 135 T N -2.410 112.133 114.554 -0.019 0.000 2.863 135 T HA 0.878 nan 4.350 nan 0.000 0.285 135 T C -2.347 172.330 174.700 -0.040 0.000 1.009 135 T CA -2.554 59.525 62.100 -0.034 0.000 0.989 135 T CB 2.758 71.602 68.868 -0.040 0.000 1.004 135 T HN -0.248 7.828 8.240 -0.016 0.154 0.455 136 A N 2.459 125.241 122.820 -0.063 0.000 2.374 136 A HA 1.014 nan 4.320 nan 0.000 0.317 136 A C -2.596 174.924 177.584 -0.107 0.000 1.094 136 A CA -2.281 49.716 52.037 -0.066 0.000 0.765 136 A CB 2.888 21.854 19.000 -0.056 0.000 1.268 136 A HN 0.952 9.054 8.150 -0.081 0.000 0.438 137 A N 1.096 123.866 122.820 -0.083 0.000 2.317 137 A HA 1.124 nan 4.320 nan 0.000 0.327 137 A C -2.167 175.361 177.584 -0.093 0.000 1.178 137 A CA -1.610 50.368 52.037 -0.098 0.000 0.817 137 A CB 1.371 20.346 19.000 -0.042 0.000 1.189 137 A HN 0.028 8.146 8.150 -0.053 0.000 0.489 138 L N -3.605 117.531 121.223 -0.145 0.000 2.491 138 L HA 0.898 nan 4.340 nan 0.000 0.254 138 L C -1.702 175.130 176.870 -0.062 0.000 1.048 138 L CA -1.091 53.699 54.840 -0.083 0.000 0.855 138 L CB 2.841 44.829 42.059 -0.119 0.000 1.466 138 L HN 0.513 8.611 8.230 -0.221 0.000 0.409 139 G N -3.586 105.299 108.800 0.141 0.000 2.490 139 G HA2 0.473 nan 3.960 nan 0.000 0.308 139 G HA3 0.473 nan 3.960 nan 0.000 0.308 139 G C -2.682 172.491 174.900 0.455 0.000 1.286 139 G CA 0.530 45.845 45.100 0.358 0.000 0.825 139 G HN -0.066 8.325 8.290 0.169 0.000 0.479 140 c N -0.659 118.193 118.600 0.421 0.000 2.535 140 c HA 0.810 nan 4.570 nan 0.000 0.319 140 c C -1.689 172.520 174.090 0.198 0.000 1.171 140 c CA 0.017 56.486 56.329 0.232 0.000 1.394 140 c CB 3.253 45.798 42.510 0.058 0.000 1.990 140 c HN 0.531 9.044 8.230 0.472 0.000 0.466 141 L N 6.131 127.464 121.223 0.183 0.000 2.255 141 L HA 0.691 nan 4.340 nan 0.000 0.289 141 L C -2.160 174.786 176.870 0.128 0.000 1.046 141 L CA -0.718 54.238 54.840 0.193 0.000 0.816 141 L CB 2.109 44.323 42.059 0.259 0.000 1.197 141 L HN 0.995 9.234 8.230 0.196 0.109 0.427 142 V N 5.794 125.775 119.914 0.112 0.000 2.318 142 V HA 0.639 nan 4.120 nan 0.000 0.271 142 V C -2.437 173.773 176.094 0.193 0.000 1.030 142 V CA -2.735 59.598 62.300 0.055 0.000 0.844 142 V CB -0.349 31.453 31.823 -0.035 0.000 1.015 142 V HN 0.826 9.105 8.190 0.148 0.000 0.460 143 K N 7.880 128.373 120.400 0.154 0.000 2.203 143 K HA 0.543 nan 4.320 nan 0.000 0.251 143 K C -1.265 175.450 176.600 0.192 0.000 0.944 143 K CA -1.476 54.937 56.287 0.211 0.000 0.829 143 K CB 3.408 36.062 32.500 0.256 0.000 1.125 143 K HN 0.862 9.128 8.250 0.026 0.000 0.430 144 D N 2.263 122.748 120.400 0.143 0.000 2.956 144 D HA -0.435 nan 4.640 nan 0.000 0.240 144 D C -1.543 174.836 176.300 0.132 0.000 1.141 144 D CA 1.536 55.589 54.000 0.087 0.000 0.820 144 D CB -2.393 38.461 40.800 0.089 0.000 0.988 144 D HN 0.071 8.508 8.370 0.111 0.000 0.417 145 Y N -5.773 114.568 120.300 0.068 0.000 2.570 145 Y HA 1.016 nan 4.550 nan 0.000 0.345 145 Y C -2.821 173.217 175.900 0.230 0.000 1.014 145 Y CA -2.969 55.124 58.100 -0.011 0.000 1.063 145 Y CB 3.301 41.570 38.460 -0.319 0.000 1.272 145 Y HN -0.310 7.836 8.280 -0.223 0.000 0.477 146 F N 0.093 120.163 119.950 0.201 0.000 2.622 146 F HA 0.599 nan 4.527 nan 0.000 0.318 146 F C -3.091 172.959 175.800 0.415 0.000 1.135 146 F CA -2.617 55.561 58.000 0.297 0.000 1.015 146 F CB 3.904 42.998 39.000 0.158 0.000 1.275 146 F HN 0.460 8.973 8.300 0.356 0.000 0.457 147 P HA 0.289 nan 4.420 nan 0.000 0.338 147 P C -1.666 175.611 177.300 -0.039 0.000 1.273 147 P CA -1.354 61.349 63.100 -0.662 0.000 0.778 147 P CB 1.983 33.093 31.700 -0.983 0.000 1.452 148 E N -0.932 119.093 120.200 -0.292 0.000 2.374 148 E HA 0.188 nan 4.350 nan 0.000 0.260 148 E C -1.305 175.248 176.600 -0.079 0.000 1.101 148 E CA -2.354 53.907 56.400 -0.232 0.000 0.907 148 E CB 0.000 29.435 29.700 -0.443 0.000 1.014 148 E HN 0.262 8.397 8.360 -0.376 0.000 0.427 149 P HA 0.234 nan 4.420 nan 0.000 0.290 149 P C -2.355 174.945 177.300 0.001 0.000 1.302 149 P CA -1.068 62.018 63.100 -0.024 0.000 0.893 149 P CB 2.092 33.765 31.700 -0.046 0.000 1.272 150 V N -2.854 117.002 119.914 -0.096 0.000 2.823 150 V HA 0.403 nan 4.120 nan 0.000 0.312 150 V C -0.564 175.455 176.094 -0.126 0.000 1.072 150 V CA -2.164 60.020 62.300 -0.194 0.000 0.937 150 V CB 3.367 34.830 31.823 -0.601 0.000 1.013 150 V HN 0.137 8.280 8.190 -0.078 0.000 0.430 151 T N 9.648 124.135 114.554 -0.112 0.000 2.797 151 T HA 0.414 nan 4.350 nan 0.000 0.279 151 T C -1.764 172.873 174.700 -0.106 0.000 0.991 151 T CA -0.763 61.286 62.100 -0.084 0.000 0.979 151 T CB 1.272 70.099 68.868 -0.068 0.000 0.943 151 T HN 0.605 8.668 8.240 -0.115 0.108 0.444 152 V N 5.497 125.359 119.914 -0.087 0.000 2.487 152 V HA 0.577 nan 4.120 nan 0.000 0.298 152 V C -1.267 174.758 176.094 -0.115 0.000 1.028 152 V CA -1.124 61.095 62.300 -0.135 0.000 0.860 152 V CB 1.730 33.494 31.823 -0.100 0.000 0.991 152 V HN 0.415 8.574 8.190 -0.050 0.000 0.427 153 S N 4.880 120.454 115.700 -0.209 0.000 2.638 153 S HA 0.649 nan 4.470 nan 0.000 0.302 153 S C -2.049 172.375 174.600 -0.294 0.000 1.096 153 S CA -1.710 56.419 58.200 -0.120 0.000 0.953 153 S CB 3.796 66.953 63.200 -0.072 0.000 1.107 153 S HN 0.522 8.550 8.310 -0.287 0.110 0.503 154 W N 0.905 122.214 121.300 0.016 0.000 2.683 154 W HA 0.255 nan 4.660 nan 0.000 0.329 154 W C -1.171 175.375 176.519 0.046 0.000 1.037 154 W CA -0.491 56.881 57.345 0.045 0.000 1.232 154 W CB 2.155 31.651 29.460 0.059 0.000 1.390 154 W HN 0.422 8.730 8.180 0.214 0.000 0.465 155 N N 4.502 123.343 118.700 0.235 0.000 2.714 155 N HA -0.518 nan 4.740 nan 0.000 0.253 155 N C -0.140 175.413 175.510 0.071 0.000 1.024 155 N CA 1.300 54.430 53.050 0.134 0.000 0.726 155 N CB -2.043 36.532 38.487 0.147 0.000 0.908 155 N HN 0.880 9.384 8.380 0.207 0.000 0.542 156 S N -3.864 111.853 115.700 0.029 0.000 3.581 156 S HA -0.441 nan 4.470 nan 0.000 0.354 156 S C 0.232 174.846 174.600 0.024 0.000 1.059 156 S CA 1.232 59.436 58.200 0.008 0.000 1.060 156 S CB -1.326 61.874 63.200 -0.000 0.000 0.908 156 S HN 0.542 9.132 8.310 0.007 -0.276 0.475 157 G N -3.828 105.003 108.800 0.052 0.000 2.179 157 G HA2 -0.442 nan 3.960 nan 0.000 0.260 157 G HA3 -0.442 nan 3.960 nan 0.000 0.260 157 G C 0.167 175.106 174.900 0.065 0.000 0.977 157 G CA 0.151 45.286 45.100 0.058 0.000 0.641 157 G HN 0.064 8.255 8.290 0.071 0.141 0.533 158 A N 0.383 123.246 122.820 0.071 0.000 2.167 158 A HA -0.034 nan 4.320 nan 0.000 0.214 158 A C -0.292 177.338 177.584 0.077 0.000 1.151 158 A CA 0.843 52.915 52.037 0.059 0.000 0.735 158 A CB 0.593 19.620 19.000 0.045 0.000 0.802 158 A HN -0.211 7.799 8.150 0.074 0.184 0.467 159 L N -0.345 120.952 121.223 0.123 0.000 2.316 159 L HA 0.210 nan 4.340 nan 0.000 0.280 159 L C -1.201 175.730 176.870 0.103 0.000 1.006 159 L CA -0.499 54.415 54.840 0.124 0.000 0.836 159 L CB 0.812 42.996 42.059 0.208 0.000 1.221 159 L HN -0.734 7.531 8.230 0.153 0.057 0.418 160 T N -1.100 113.476 114.554 0.035 0.000 2.989 160 T HA 0.193 nan 4.350 nan 0.000 0.250 160 T C 0.675 175.341 174.700 -0.056 0.000 0.981 160 T CA -0.408 61.697 62.100 0.009 0.000 0.980 160 T CB 0.942 69.817 68.868 0.011 0.000 1.133 160 T HN 0.261 8.513 8.240 0.020 0.000 0.489 161 S N 3.981 119.643 115.700 -0.063 0.000 2.549 161 S HA -0.132 nan 4.470 nan 0.000 0.283 161 S C 1.266 175.767 174.600 -0.165 0.000 1.320 161 S CA 1.555 59.696 58.200 -0.099 0.000 1.058 161 S CB 0.109 63.269 63.200 -0.067 0.000 0.882 161 S HN -0.213 8.076 8.310 -0.036 0.000 0.498 162 G N 2.711 111.380 108.800 -0.219 0.000 2.184 162 G HA2 -0.427 nan 3.960 nan 0.000 0.264 162 G HA3 -0.427 nan 3.960 nan 0.000 0.264 162 G C -0.912 173.727 174.900 -0.436 0.000 0.975 162 G CA 0.283 45.202 45.100 -0.302 0.000 0.642 162 G HN 0.365 8.534 8.290 -0.202 0.000 0.536 163 V N 1.411 121.086 119.914 -0.398 0.000 2.583 163 V HA 0.101 nan 4.120 nan 0.000 0.287 163 V C -0.108 175.729 176.094 -0.427 0.000 1.051 163 V CA 0.170 62.255 62.300 -0.358 0.000 1.010 163 V CB -0.008 31.715 31.823 -0.167 0.000 0.988 163 V HN -0.778 7.165 8.190 -0.304 0.065 0.478 164 H N 6.666 125.637 119.070 -0.166 0.000 2.970 164 H HA 0.321 nan 4.556 nan 0.000 0.315 164 H C -1.310 173.818 175.328 -0.333 0.000 0.992 164 H CA -1.321 54.539 56.048 -0.314 0.000 1.363 164 H CB 2.079 31.567 29.762 -0.456 0.000 1.532 164 H HN 0.836 9.042 8.280 -0.123 0.000 0.514 165 T N 6.264 120.746 114.554 -0.119 0.000 2.770 165 T HA 0.348 nan 4.350 nan 0.000 0.297 165 T C -0.550 174.089 174.700 -0.102 0.000 0.997 165 T CA -0.215 61.880 62.100 -0.008 0.000 0.949 165 T CB 0.175 69.087 68.868 0.074 0.000 0.941 165 T HN 0.399 8.585 8.240 -0.089 0.000 0.457 166 F N 7.813 127.837 119.950 0.123 0.000 2.418 166 F HA 0.232 nan 4.527 nan 0.000 0.341 166 F C -0.931 174.924 175.800 0.092 0.000 1.120 166 F CA -2.116 55.940 58.000 0.094 0.000 1.232 166 F CB -0.002 39.048 39.000 0.083 0.000 1.175 166 F HN 0.261 8.759 8.300 0.329 0.000 0.569 167 P HA -0.039 nan 4.420 nan 0.000 0.269 167 P C -1.545 175.879 177.300 0.206 0.000 1.209 167 P CA -0.345 62.865 63.100 0.183 0.000 0.776 167 P CB 0.160 31.950 31.700 0.150 0.000 0.876 168 A N 1.372 124.303 122.820 0.184 0.000 2.445 168 A HA 0.119 nan 4.320 nan 0.000 0.242 168 A C 0.137 177.863 177.584 0.236 0.000 1.075 168 A CA 0.049 52.221 52.037 0.226 0.000 0.777 168 A CB 0.768 19.890 19.000 0.203 0.000 1.013 168 A HN 0.094 8.331 8.150 0.145 0.000 0.493 169 V N 2.298 122.346 119.914 0.222 0.000 2.417 169 V HA 0.183 nan 4.120 nan 0.000 0.291 169 V C -1.102 175.059 176.094 0.112 0.000 1.024 169 V CA -0.824 61.567 62.300 0.152 0.000 0.861 169 V CB 1.721 33.594 31.823 0.083 0.000 0.985 169 V HN 0.197 8.515 8.190 0.214 0.000 0.436 170 L N 8.096 129.338 121.223 0.031 0.000 2.315 170 L HA 0.162 nan 4.340 nan 0.000 0.283 170 L C -0.420 176.360 176.870 -0.150 0.000 1.089 170 L CA 0.007 54.704 54.840 -0.238 0.000 0.833 170 L CB 0.141 42.046 42.059 -0.257 0.000 1.170 170 L HN 0.215 8.494 8.230 0.082 0.000 0.442 171 Q N 6.839 126.538 119.800 -0.169 0.000 2.318 171 Q HA 0.225 nan 4.340 nan 0.000 0.222 171 Q C 0.613 176.547 176.000 -0.110 0.000 1.003 171 Q CA -0.544 55.198 55.803 -0.102 0.000 0.936 171 Q CB 1.128 29.819 28.738 -0.079 0.000 1.204 171 Q HN 0.869 8.893 8.270 -0.235 0.105 0.524 172 S N 0.017 115.672 115.700 -0.075 0.000 2.442 172 S HA -0.295 nan 4.470 nan 0.000 0.236 172 S C 0.506 175.054 174.600 -0.086 0.000 1.007 172 S CA 2.509 60.667 58.200 -0.070 0.000 0.965 172 S CB -0.311 62.860 63.200 -0.049 0.000 0.773 172 S HN 0.481 8.756 8.310 -0.058 0.000 0.504 173 S N -0.200 115.444 115.700 -0.093 0.000 2.555 173 S HA -0.008 nan 4.470 nan 0.000 0.230 173 S C 0.985 175.493 174.600 -0.153 0.000 0.978 173 S CA -0.069 58.070 58.200 -0.101 0.000 0.934 173 S CB -0.026 63.128 63.200 -0.077 0.000 0.766 173 S HN -0.347 7.872 8.310 -0.086 0.040 0.533 174 G N 1.158 109.844 108.800 -0.189 0.000 2.136 174 G HA2 -0.383 nan 3.960 nan 0.000 0.242 174 G HA3 -0.383 nan 3.960 nan 0.000 0.242 174 G C -2.034 172.676 174.900 -0.316 0.000 0.989 174 G CA 0.511 45.448 45.100 -0.271 0.000 0.682 174 G HN 0.035 8.036 8.290 -0.168 0.189 0.522 175 L N -1.086 119.987 121.223 -0.250 0.000 2.333 175 L HA 0.687 nan 4.340 nan 0.000 0.269 175 L C -1.520 175.158 176.870 -0.319 0.000 1.010 175 L CA -2.174 52.550 54.840 -0.193 0.000 0.818 175 L CB 2.484 44.488 42.059 -0.092 0.000 1.306 175 L HN -0.907 7.145 8.230 -0.213 0.051 0.430 176 Y N 0.878 120.975 120.300 -0.337 0.000 2.403 176 Y HA 0.505 nan 4.550 nan 0.000 0.323 176 Y C -0.698 174.930 175.900 -0.453 0.000 1.226 176 Y CA -0.897 56.900 58.100 -0.504 0.000 1.235 176 Y CB 2.162 40.061 38.460 -0.935 0.000 1.248 176 Y HN 0.767 8.908 8.280 -0.233 0.000 0.489 177 S N -1.454 114.272 115.700 0.042 0.000 2.537 177 S HA 0.855 nan 4.470 nan 0.000 0.271 177 S C -2.063 172.685 174.600 0.247 0.000 1.148 177 S CA -0.650 57.665 58.200 0.191 0.000 0.868 177 S CB 2.776 66.054 63.200 0.131 0.000 1.115 177 S HN 0.195 8.576 8.310 0.118 0.000 0.461 178 L N -3.614 117.776 121.223 0.278 0.000 2.671 178 L HA 0.546 nan 4.340 nan 0.000 0.259 178 L C -2.316 174.695 176.870 0.235 0.000 1.021 178 L CA -0.032 54.959 54.840 0.252 0.000 0.871 178 L CB 3.225 45.453 42.059 0.282 0.000 1.472 178 L HN 0.575 8.980 8.230 0.292 0.000 0.410 179 S N -0.750 115.114 115.700 0.273 0.000 2.532 179 S HA 0.639 nan 4.470 nan 0.000 0.301 179 S C -1.875 172.981 174.600 0.427 0.000 1.083 179 S CA -0.978 57.403 58.200 0.301 0.000 1.025 179 S CB 1.904 65.240 63.200 0.226 0.000 1.056 179 S HN 0.292 8.789 8.310 0.313 0.000 0.494 180 S N 3.325 119.252 115.700 0.379 0.000 2.707 180 S HA 0.819 nan 4.470 nan 0.000 0.303 180 S C -2.092 172.781 174.600 0.454 0.000 1.132 180 S CA -1.573 56.873 58.200 0.410 0.000 1.046 180 S CB 1.121 64.569 63.200 0.414 0.000 1.004 180 S HN 0.196 8.709 8.310 0.339 0.000 0.483 181 V N 1.967 122.058 119.914 0.294 0.000 3.046 181 V HA 1.063 nan 4.120 nan 0.000 0.316 181 V C -2.814 173.173 176.094 -0.178 0.000 1.104 181 V CA -3.059 59.305 62.300 0.106 0.000 1.006 181 V CB 3.832 35.769 31.823 0.189 0.000 1.058 181 V HN 0.664 9.011 8.190 0.262 0.000 0.440 182 V N 1.729 121.418 119.914 -0.375 0.000 3.000 182 V HA 0.639 nan 4.120 nan 0.000 0.300 182 V C -2.563 173.300 176.094 -0.384 0.000 1.251 182 V CA -0.936 61.067 62.300 -0.495 0.000 0.972 182 V CB 4.504 35.786 31.823 -0.903 0.000 1.065 182 V HN 0.712 8.708 8.190 -0.323 0.000 0.431 183 T N 4.987 119.369 114.554 -0.287 0.000 2.829 183 T HA 0.715 nan 4.350 nan 0.000 0.282 183 T C -0.727 173.825 174.700 -0.247 0.000 0.990 183 T CA -1.856 60.114 62.100 -0.218 0.000 1.028 183 T CB 0.655 69.451 68.868 -0.121 0.000 0.951 183 T HN -0.189 7.888 8.240 -0.273 0.000 0.460 184 V N -2.855 116.911 119.914 -0.246 0.000 3.160 184 V HA 0.679 nan 4.120 nan 0.000 0.310 184 V C -3.162 172.869 176.094 -0.104 0.000 1.181 184 V CA -4.218 57.959 62.300 -0.206 0.000 1.047 184 V CB 2.074 33.669 31.823 -0.379 0.000 1.068 184 V HN 0.938 8.989 8.190 -0.232 0.000 0.441 185 P HA 0.239 nan 4.420 nan 0.000 0.271 185 P C -0.142 177.164 177.300 0.010 0.000 1.220 185 P CA -0.044 63.053 63.100 -0.005 0.000 0.768 185 P CB 0.013 31.727 31.700 0.022 0.000 0.848 186 S N 5.904 121.605 115.700 0.002 0.000 2.447 186 S HA -0.330 nan 4.470 nan 0.000 0.233 186 S C 1.787 176.410 174.600 0.037 0.000 1.006 186 S CA 3.168 61.376 58.200 0.014 0.000 0.957 186 S CB -0.186 63.017 63.200 0.005 0.000 0.773 186 S HN 0.579 8.767 8.310 -0.006 0.118 0.507 187 S N 2.584 118.305 115.700 0.034 0.000 2.383 187 S HA -0.274 nan 4.470 nan 0.000 0.227 187 S C 1.977 176.610 174.600 0.054 0.000 1.026 187 S CA 2.711 60.933 58.200 0.037 0.000 0.981 187 S CB -0.227 62.989 63.200 0.026 0.000 0.818 187 S HN 0.195 8.490 8.310 0.026 0.031 0.472 188 S N 2.450 118.197 115.700 0.079 0.000 2.465 188 S HA -0.199 nan 4.470 nan 0.000 0.241 188 S C 1.674 176.348 174.600 0.123 0.000 1.000 188 S CA 2.276 60.538 58.200 0.103 0.000 0.964 188 S CB -0.264 63.036 63.200 0.166 0.000 0.763 188 S HN -0.513 7.845 8.310 0.079 0.000 0.512 189 L N 1.644 122.955 121.223 0.145 0.000 2.633 189 L HA -0.106 nan 4.340 nan 0.000 0.235 189 L C 1.106 178.022 176.870 0.077 0.000 1.163 189 L CA 1.210 56.137 54.840 0.144 0.000 0.859 189 L CB -0.669 41.465 42.059 0.124 0.000 0.973 189 L HN -0.541 7.605 8.230 0.125 0.160 0.451 190 G N -3.423 105.409 108.800 0.052 0.000 3.126 190 G HA2 -0.006 nan 3.960 nan 0.000 0.224 190 G HA3 -0.006 nan 3.960 nan 0.000 0.224 190 G C -0.082 174.828 174.900 0.017 0.000 1.142 190 G CA 0.546 45.665 45.100 0.032 0.000 0.759 190 G HN -0.051 8.187 8.290 0.056 0.086 0.550 191 T N -3.032 111.527 114.554 0.008 0.000 3.080 191 T HA 0.165 nan 4.350 nan 0.000 0.280 191 T C -0.299 174.376 174.700 -0.040 0.000 0.926 191 T CA -0.181 61.912 62.100 -0.011 0.000 0.883 191 T CB 0.780 69.643 68.868 -0.009 0.000 1.194 191 T HN -0.150 7.940 8.240 0.016 0.160 0.541 192 Q N 0.531 120.292 119.800 -0.066 0.000 2.511 192 Q HA 0.304 nan 4.340 nan 0.000 0.289 192 Q C -1.826 174.078 176.000 -0.160 0.000 1.021 192 Q CA -1.119 54.597 55.803 -0.146 0.000 0.785 192 Q CB 2.260 30.844 28.738 -0.258 0.000 1.472 192 Q HN -0.559 7.689 8.270 -0.038 0.000 0.411 193 T N 1.013 115.468 114.554 -0.165 0.000 2.797 193 T HA 0.285 nan 4.350 nan 0.000 0.279 193 T C -1.099 173.521 174.700 -0.133 0.000 0.991 193 T CA -0.637 61.423 62.100 -0.065 0.000 0.979 193 T CB 0.725 69.594 68.868 0.001 0.000 0.943 193 T HN -0.004 8.139 8.240 -0.160 0.000 0.444 194 Y N 5.472 125.845 120.300 0.121 0.000 2.304 194 Y HA 0.188 nan 4.550 nan 0.000 0.328 194 Y C -1.135 174.906 175.900 0.236 0.000 1.123 194 Y CA -0.173 58.053 58.100 0.209 0.000 1.218 194 Y CB 1.488 40.090 38.460 0.236 0.000 1.207 194 Y HN 0.435 8.908 8.280 0.322 0.000 0.495 195 I N -1.708 119.065 120.570 0.339 0.000 2.533 195 I HA 0.852 nan 4.170 nan 0.000 0.290 195 I C -2.103 173.936 176.117 -0.131 0.000 1.056 195 I CA -2.217 59.149 61.300 0.110 0.000 1.057 195 I CB 3.726 41.739 38.000 0.021 0.000 1.240 195 I HN 0.463 9.186 8.210 0.354 -0.300 0.423 196 c N 3.871 122.164 118.600 -0.513 0.000 2.341 196 c HA 0.664 nan 4.570 nan 0.000 0.338 196 c C -0.718 173.070 174.090 -0.503 0.000 1.257 196 c CA -4.242 51.468 56.329 -1.031 0.000 1.883 196 c CB 0.247 41.919 42.510 -1.396 0.000 2.334 196 c HN 0.566 8.600 8.230 -0.328 0.000 0.524 197 N N 3.762 122.206 118.700 -0.427 0.000 2.501 197 N HA 0.415 nan 4.740 nan 0.000 0.245 197 N C -1.229 174.139 175.510 -0.237 0.000 0.974 197 N CA -0.327 52.575 53.050 -0.247 0.000 0.941 197 N CB 0.658 39.046 38.487 -0.165 0.000 1.122 197 N HN 0.546 8.490 8.380 -0.520 0.124 0.507 198 V N 4.592 124.382 119.914 -0.208 0.000 2.427 198 V HA 0.437 nan 4.120 nan 0.000 0.286 198 V C -1.498 174.516 176.094 -0.133 0.000 1.034 198 V CA -1.086 61.104 62.300 -0.183 0.000 0.893 198 V CB 0.963 32.669 31.823 -0.195 0.000 0.982 198 V HN 0.844 8.917 8.190 -0.195 0.000 0.452 199 N N 6.190 124.821 118.700 -0.116 0.000 2.352 199 N HA 0.552 nan 4.740 nan 0.000 0.291 199 N C -2.732 172.751 175.510 -0.044 0.000 1.040 199 N CA -0.377 52.627 53.050 -0.075 0.000 0.864 199 N CB 3.073 41.516 38.487 -0.073 0.000 1.440 199 N HN 0.742 9.043 8.380 -0.131 0.000 0.483 200 H N 7.318 126.303 119.070 -0.141 0.000 2.786 200 H HA 0.410 nan 4.556 nan 0.000 0.284 200 H C -0.071 175.207 175.328 -0.083 0.000 1.104 200 H CA -1.951 54.011 56.048 -0.143 0.000 1.339 200 H CB 2.047 31.716 29.762 -0.155 0.000 1.427 200 H HN 0.691 8.985 8.280 0.024 0.000 0.497 201 K N 6.207 126.434 120.400 -0.288 0.000 2.032 201 K HA -0.227 nan 4.320 nan 0.000 0.209 201 K C 0.035 176.444 176.600 -0.318 0.000 1.048 201 K CA 5.099 61.235 56.287 -0.251 0.000 0.927 201 K CB -1.893 30.504 32.500 -0.171 0.000 0.712 201 K HN 0.650 8.768 8.250 -0.219 0.000 0.441 202 P HA -0.164 nan 4.420 nan 0.000 0.218 202 P C -0.103 177.081 177.300 -0.193 0.000 1.146 202 P CA 2.298 65.195 63.100 -0.337 0.000 0.813 202 P CB -0.177 31.300 31.700 -0.371 0.000 0.778 203 S N -6.405 109.170 115.700 -0.208 0.000 2.603 203 S HA 0.014 nan 4.470 nan 0.000 0.232 203 S C -0.124 174.481 174.600 0.009 0.000 1.016 203 S CA -0.735 57.480 58.200 0.024 0.000 0.976 203 S CB 0.630 63.972 63.200 0.236 0.000 0.921 203 S HN -0.690 7.313 8.310 -0.451 0.037 0.516 204 N N -0.286 118.381 118.700 -0.055 0.000 2.725 204 N HA -0.330 nan 4.740 nan 0.000 0.251 204 N C -0.897 174.610 175.510 -0.004 0.000 1.031 204 N CA 1.566 54.594 53.050 -0.037 0.000 0.720 204 N CB -1.358 37.112 38.487 -0.028 0.000 0.930 204 N HN -0.306 7.792 8.380 -0.135 0.201 0.543 205 T N 2.226 116.795 114.554 0.025 0.000 2.743 205 T HA 0.216 nan 4.350 nan 0.000 0.292 205 T C -1.217 173.480 174.700 -0.006 0.000 0.972 205 T CA 0.028 62.144 62.100 0.027 0.000 0.967 205 T CB 1.048 69.957 68.868 0.068 0.000 0.926 205 T HN -0.333 7.930 8.240 0.037 0.000 0.459 206 K N 6.445 126.829 120.400 -0.027 0.000 2.323 206 K HA 0.782 nan 4.320 nan 0.000 0.259 206 K C -1.198 175.368 176.600 -0.057 0.000 0.947 206 K CA -0.771 55.488 56.287 -0.048 0.000 0.819 206 K CB 1.900 34.373 32.500 -0.044 0.000 1.109 206 K HN 0.244 8.481 8.250 -0.022 0.000 0.429 207 V N 5.124 124.989 119.914 -0.081 0.000 2.709 207 V HA 0.230 nan 4.120 nan 0.000 0.308 207 V C -1.917 174.111 176.094 -0.109 0.000 1.062 207 V CA -0.996 61.250 62.300 -0.090 0.000 0.901 207 V CB 3.669 35.425 31.823 -0.110 0.000 1.003 207 V HN 0.893 9.027 8.190 -0.094 0.000 0.425 208 D N 4.777 125.122 120.400 -0.092 0.000 2.440 208 D HA 0.476 nan 4.640 nan 0.000 0.239 208 D C -1.378 174.872 176.300 -0.084 0.000 1.084 208 D CA -0.622 53.319 54.000 -0.099 0.000 0.843 208 D CB 1.618 42.376 40.800 -0.070 0.000 1.097 208 D HN 0.056 8.382 8.370 -0.073 0.000 0.531 209 K N 3.975 124.310 120.400 -0.107 0.000 2.307 209 K HA 0.373 nan 4.320 nan 0.000 0.263 209 K C -1.087 175.505 176.600 -0.014 0.000 0.973 209 K CA -2.448 53.803 56.287 -0.061 0.000 0.846 209 K CB 2.136 34.592 32.500 -0.074 0.000 1.100 209 K HN 0.506 8.660 8.250 -0.161 0.000 0.438 210 K N 3.315 123.731 120.400 0.027 0.000 2.322 210 K HA 0.251 nan 4.320 nan 0.000 0.283 210 K C -0.622 176.046 176.600 0.113 0.000 1.042 210 K CA 0.253 56.584 56.287 0.072 0.000 0.958 210 K CB 0.623 33.157 32.500 0.056 0.000 0.984 210 K HN 0.440 8.700 8.250 0.017 0.000 0.473 211 V N 6.920 126.943 119.914 0.180 0.000 2.289 211 V HA 0.307 nan 4.120 nan 0.000 0.272 211 V C -1.935 174.272 176.094 0.188 0.000 1.026 211 V CA -2.013 60.407 62.300 0.199 0.000 0.807 211 V CB 0.893 32.882 31.823 0.277 0.000 1.044 211 V HN 0.628 8.950 8.190 0.221 0.000 0.443 212 E N 8.301 128.583 120.200 0.135 0.000 2.283 212 E HA 0.435 nan 4.350 nan 0.000 0.267 212 E C -2.115 174.542 176.600 0.097 0.000 1.045 212 E CA -3.325 53.144 56.400 0.115 0.000 0.884 212 E CB -0.457 29.294 29.700 0.085 0.000 1.106 212 E HN -0.131 8.300 8.360 0.119 0.000 0.408 213 P HA -0.081 nan 4.420 nan 0.000 0.267 213 P C -1.406 175.925 177.300 0.053 0.000 1.200 213 P CA 0.500 63.638 63.100 0.063 0.000 0.772 213 P CB 0.422 32.156 31.700 0.056 0.000 0.855 214 K N 3.459 123.886 120.400 0.045 0.000 2.761 214 K HA 0.274 nan 4.320 nan 0.000 0.257 214 K C -1.603 175.015 176.600 0.030 0.000 1.053 214 K CA -0.103 56.207 56.287 0.038 0.000 1.035 214 K CB 1.953 34.478 32.500 0.042 0.000 1.267 214 K HN -0.097 8.179 8.250 0.044 0.000 0.505 215 S N 2.682 118.397 115.700 0.025 0.000 2.474 215 S HA 0.250 nan 4.470 nan 0.000 0.276 215 S C -0.433 174.176 174.600 0.015 0.000 1.227 215 S CA 0.815 59.027 58.200 0.019 0.000 1.050 215 S CB 0.232 63.443 63.200 0.017 0.000 0.939 215 S HN 0.018 8.343 8.310 0.025 0.000 0.490 216 C N 0.000 119.308 119.300 0.013 0.000 2.653 216 C HA 0.000 nan 4.460 nan 0.000 0.325 216 C CA 0.000 59.024 59.018 0.010 0.000 1.963 216 C CB 0.000 27.746 27.740 0.009 0.000 2.134 216 C HN 0.000 8.238 8.230 0.014 0.000 0.568