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 2fjf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 3.401 123.307 119.914 -0.014 0.000 2.508 2 V HA 0.297 4.417 4.120 0.000 0.000 0.281 2 V C 0.435 176.484 176.094 -0.075 0.000 1.041 2 V CA 0.475 62.690 62.300 -0.142 0.000 1.016 2 V CB 1.087 32.550 31.823 -0.599 0.000 0.984 2 V HN 0.516 nan 8.190 nan 0.000 0.478 3 Q N 4.524 124.339 119.800 0.024 0.000 2.578 3 Q HA 0.626 4.966 4.340 0.000 0.000 0.284 3 Q C -2.424 173.661 176.000 0.142 0.000 0.960 3 Q CA -1.067 54.812 55.803 0.126 0.000 0.809 3 Q CB 2.009 30.815 28.738 0.114 0.000 1.462 3 Q HN 0.428 nan 8.270 nan 0.000 0.392 4 L N 1.977 123.296 121.223 0.161 0.000 2.343 4 L HA 0.583 4.923 4.340 0.000 0.000 0.278 4 L C -1.261 175.666 176.870 0.095 0.000 0.996 4 L CA -0.701 54.206 54.840 0.113 0.000 0.831 4 L CB 1.912 44.048 42.059 0.129 0.000 1.232 4 L HN 0.661 nan 8.230 nan 0.000 0.413 5 V N 4.292 124.238 119.914 0.053 0.000 2.409 5 V HA 0.488 4.608 4.120 0.000 0.000 0.291 5 V C 0.003 176.134 176.094 0.062 0.000 1.020 5 V CA -0.794 61.544 62.300 0.063 0.000 0.848 5 V CB 1.778 33.628 31.823 0.045 0.000 0.990 5 V HN 0.708 nan 8.190 nan 0.000 0.430 6 E N 2.943 123.201 120.200 0.097 0.000 2.239 6 E HA 0.860 5.210 4.350 0.000 0.000 0.261 6 E C -0.435 176.229 176.600 0.107 0.000 1.016 6 E CA -0.649 55.830 56.400 0.131 0.000 0.882 6 E CB 2.042 31.863 29.700 0.202 0.000 1.190 6 E HN 0.775 nan 8.360 nan 0.000 0.415 7 S N -1.360 114.409 115.700 0.115 0.000 2.615 7 S HA 0.642 5.112 4.470 0.000 0.000 0.268 7 S C 0.355 174.991 174.600 0.060 0.000 1.146 7 S CA -0.380 57.864 58.200 0.073 0.000 0.818 7 S CB 1.324 64.556 63.200 0.054 0.000 1.111 7 S HN 0.989 nan 8.310 nan 0.000 0.465 8 G N -0.532 108.280 108.800 0.020 0.000 2.211 8 G HA2 0.118 4.078 3.960 0.000 0.000 0.201 8 G HA3 0.118 4.078 3.960 0.000 0.000 0.201 8 G C 0.674 175.542 174.900 -0.052 0.000 0.997 8 G CA 0.128 45.219 45.100 -0.016 0.000 0.652 8 G HN 1.637 nan 8.290 nan 0.000 0.500 9 G N -0.168 108.611 108.800 -0.035 0.000 2.594 9 G HA2 0.731 4.691 3.960 0.000 0.000 0.243 9 G HA3 0.731 4.691 3.960 0.000 0.000 0.243 9 G C 0.600 175.475 174.900 -0.042 0.000 1.229 9 G CA 0.953 46.026 45.100 -0.046 0.000 0.843 9 G HN 1.664 nan 8.290 nan 0.000 0.578 10 G N -0.858 107.917 108.800 -0.041 0.000 2.336 10 G HA2 0.340 4.300 3.960 0.000 0.000 0.286 10 G HA3 0.340 4.300 3.960 0.000 0.000 0.286 10 G C -1.458 173.429 174.900 -0.022 0.000 1.269 10 G CA -0.929 44.150 45.100 -0.036 0.000 0.873 10 G HN 0.790 nan 8.290 nan 0.000 0.494 11 L N 1.005 122.223 121.223 -0.008 0.000 2.292 11 L HA 0.688 5.028 4.340 0.000 0.000 0.284 11 L C -0.173 176.718 176.870 0.035 0.000 1.065 11 L CA -0.727 54.132 54.840 0.031 0.000 0.806 11 L CB 1.093 43.190 42.059 0.064 0.000 1.175 11 L HN 0.525 nan 8.230 nan 0.000 0.431 12 V N 2.551 122.494 119.914 0.049 0.000 2.962 12 V HA 0.398 4.518 4.120 0.000 0.000 0.313 12 V C -0.433 175.698 176.094 0.061 0.000 1.099 12 V CA -1.069 61.252 62.300 0.035 0.000 0.971 12 V CB 1.589 33.412 31.823 -0.000 0.000 1.028 12 V HN 0.792 nan 8.190 nan 0.000 0.430 13 Q N 1.497 121.324 119.800 0.046 0.000 2.394 13 Q HA 0.383 4.723 4.340 0.000 0.000 0.248 13 Q C -2.708 173.316 176.000 0.040 0.000 0.992 13 Q CA -1.611 54.220 55.803 0.047 0.000 0.888 13 Q CB 0.674 29.430 28.738 0.031 0.000 1.257 13 Q HN 0.493 nan 8.270 nan 0.000 0.462 14 P HA 0.061 nan 4.420 nan 0.000 0.264 14 P C 0.476 177.793 177.300 0.028 0.000 1.193 14 P CA 1.541 64.665 63.100 0.040 0.000 0.763 14 P CB 0.299 32.020 31.700 0.036 0.000 0.810 15 G N 1.882 110.699 108.800 0.029 0.000 2.199 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 15 G C 0.694 175.600 174.900 0.009 0.000 0.982 15 G CA -0.037 45.074 45.100 0.018 0.000 0.632 15 G HN 0.868 nan 8.290 nan 0.000 0.529 16 G N -0.526 108.279 108.800 0.007 0.000 2.516 16 G HA2 0.566 4.526 3.960 0.000 0.000 0.276 16 G HA3 0.566 4.526 3.960 0.000 0.000 0.276 16 G C -0.015 174.867 174.900 -0.029 0.000 1.390 16 G CA 0.774 45.869 45.100 -0.010 0.000 1.050 16 G HN 1.025 nan 8.290 nan 0.000 0.519 17 S N -1.459 114.208 115.700 -0.055 0.000 2.549 17 S HA 0.707 5.177 4.470 0.000 0.000 0.280 17 S C -1.097 173.428 174.600 -0.126 0.000 1.109 17 S CA -0.453 57.690 58.200 -0.096 0.000 0.905 17 S CB 1.418 64.566 63.200 -0.087 0.000 1.081 17 S HN 0.460 nan 8.310 nan 0.000 0.477 18 L N 1.994 123.100 121.223 -0.195 0.000 2.505 18 L HA 0.575 4.915 4.340 0.000 0.000 0.259 18 L C -0.969 175.735 176.870 -0.276 0.000 0.952 18 L CA -0.573 54.138 54.840 -0.215 0.000 0.840 18 L CB 2.402 44.315 42.059 -0.244 0.000 1.358 18 L HN 0.588 nan 8.230 nan 0.000 0.409 19 R N 3.378 123.746 120.500 -0.219 0.000 2.439 19 R HA 0.657 4.997 4.340 0.000 0.000 0.310 19 R C -1.592 174.606 176.300 -0.170 0.000 0.955 19 R CA -0.558 55.410 56.100 -0.220 0.000 0.853 19 R CB 1.288 31.489 30.300 -0.165 0.000 1.171 19 R HN 0.534 nan 8.270 nan 0.000 0.449 20 L N 3.429 124.494 121.223 -0.262 0.000 2.307 20 L HA 0.465 4.805 4.340 0.000 0.000 0.282 20 L C 0.157 177.073 176.870 0.077 0.000 1.051 20 L CA -0.662 54.070 54.840 -0.180 0.000 0.804 20 L CB 1.724 43.498 42.059 -0.475 0.000 1.197 20 L HN 0.725 nan 8.230 nan 0.000 0.431 21 S N 0.994 116.826 115.700 0.219 0.000 2.607 21 S HA 0.581 5.051 4.470 0.000 0.000 0.303 21 S C -0.722 174.021 174.600 0.238 0.000 1.086 21 S CA -0.803 57.536 58.200 0.231 0.000 0.995 21 S CB 2.016 65.337 63.200 0.202 0.000 1.084 21 S HN 0.720 nan 8.310 nan 0.000 0.507 22 c N 2.716 121.350 118.600 0.057 0.000 2.801 22 c HA 0.764 5.334 4.570 0.000 0.000 0.296 22 c C 0.279 174.298 174.090 -0.118 0.000 1.054 22 c CA -0.228 56.089 56.329 -0.020 0.000 1.442 22 c CB -1.017 41.386 42.510 -0.178 0.000 1.860 22 c HN 1.137 nan 8.230 nan 0.000 0.459 23 A N 4.298 127.071 122.820 -0.080 0.000 2.354 23 A HA 0.703 5.023 4.320 0.000 0.000 0.281 23 A C 0.551 178.059 177.584 -0.126 0.000 1.174 23 A CA 0.305 52.276 52.037 -0.109 0.000 0.828 23 A CB 0.369 19.332 19.000 -0.062 0.000 1.099 23 A HN 1.662 nan 8.150 nan 0.000 0.516 24 A N 2.858 125.539 122.820 -0.232 0.000 2.327 24 A HA 0.665 4.985 4.320 0.000 0.000 0.283 24 A C 0.368 177.768 177.584 -0.307 0.000 1.127 24 A CA -0.282 51.531 52.037 -0.374 0.000 0.810 24 A CB 0.364 18.824 19.000 -0.899 0.000 1.066 24 A HN 0.898 nan 8.150 nan 0.000 0.492 25 S N 0.143 115.723 115.700 -0.200 0.000 2.500 25 S HA 0.641 5.111 4.470 0.000 0.000 0.301 25 S C 0.770 175.335 174.600 -0.058 0.000 1.092 25 S CA 0.128 58.258 58.200 -0.116 0.000 1.030 25 S CB 1.598 64.775 63.200 -0.038 0.000 1.031 25 S HN 2.245 nan 8.310 nan 0.000 0.483 26 G N 1.496 110.267 108.800 -0.048 0.000 2.153 26 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 26 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 26 G C -0.207 174.774 174.900 0.135 0.000 0.994 26 G CA 0.929 46.047 45.100 0.029 0.000 0.698 26 G HN 1.301 nan 8.290 nan 0.000 0.521 27 F N -2.472 117.433 119.950 -0.074 0.000 2.773 27 F HA 0.713 5.240 4.527 0.000 0.000 0.314 27 F C -0.484 175.320 175.800 0.008 0.000 1.160 27 F CA -0.916 57.068 58.000 -0.027 0.000 0.920 27 F CB 0.603 39.557 39.000 -0.076 0.000 1.323 27 F HN 0.067 nan 8.300 nan 0.000 0.457 28 T N 3.296 117.906 114.554 0.094 0.000 2.733 28 T HA 0.345 4.695 4.350 0.000 0.000 0.294 28 T C 1.409 176.136 174.700 0.046 0.000 0.956 28 T CA -0.231 61.854 62.100 -0.026 0.000 0.987 28 T CB 0.747 69.661 68.868 0.078 0.000 0.920 28 T HN 0.617 nan 8.240 nan 0.000 0.470 29 I N 2.302 122.755 120.570 -0.196 0.000 2.248 29 I HA -0.186 3.984 4.170 0.000 0.000 0.248 29 I C 2.318 178.544 176.117 0.181 0.000 1.107 29 I CA 1.416 62.709 61.300 -0.012 0.000 1.373 29 I CB -1.384 36.552 38.000 -0.106 0.000 1.055 29 I HN 0.621 nan 8.210 nan 0.000 0.418 30 S N -0.458 115.303 115.700 0.101 0.000 2.555 30 S HA -0.065 4.405 4.470 0.000 0.000 0.230 30 S C 1.369 176.024 174.600 0.091 0.000 0.978 30 S CA 0.669 58.917 58.200 0.080 0.000 0.934 30 S CB -0.617 62.605 63.200 0.037 0.000 0.766 30 S HN 0.464 nan 8.310 nan 0.000 0.533 31 D N 0.044 120.541 120.400 0.161 0.000 2.349 31 D HA 0.223 4.863 4.640 0.000 0.000 0.215 31 D C -0.578 175.627 176.300 -0.159 0.000 1.016 31 D CA 0.511 54.521 54.000 0.016 0.000 0.870 31 D CB 0.147 40.954 40.800 0.012 0.000 0.917 31 D HN 0.479 nan 8.370 nan 0.000 0.524 32 Y N -1.515 118.875 120.300 0.150 0.000 2.576 32 Y HA 0.333 4.883 4.550 0.000 0.000 0.346 32 Y C -0.316 175.692 175.900 0.180 0.000 1.018 32 Y CA -1.452 56.751 58.100 0.171 0.000 1.050 32 Y CB 0.716 39.294 38.460 0.197 0.000 1.280 32 Y HN -0.234 nan 8.280 nan 0.000 0.474 33 W N 2.823 124.231 121.300 0.180 0.000 2.158 33 W HA 0.333 4.993 4.660 0.000 0.000 0.339 33 W C -0.544 175.986 176.519 0.017 0.000 1.294 33 W CA 0.075 57.458 57.345 0.064 0.000 1.231 33 W CB 0.267 29.727 29.460 0.001 0.000 1.143 33 W HN 0.051 nan 8.180 nan 0.000 0.571 34 I N 2.842 123.512 120.570 0.166 0.000 2.404 34 I HA 0.184 4.354 4.170 0.000 0.000 0.293 34 I C -0.457 175.618 176.117 -0.070 0.000 0.992 34 I CA -1.089 60.215 61.300 0.007 0.000 1.149 34 I CB 1.108 39.080 38.000 -0.047 0.000 1.315 34 I HN 0.412 nan 8.210 nan 0.000 0.446 35 H N 4.236 123.336 119.070 0.050 0.000 2.492 35 H HA 0.370 4.926 4.556 0.000 0.000 0.345 35 H C -1.235 174.008 175.328 -0.142 0.000 1.136 35 H CA -0.246 55.871 56.048 0.115 0.000 1.202 35 H CB 1.512 31.375 29.762 0.169 0.000 1.524 35 H HN 0.441 nan 8.280 nan 0.000 0.506 36 W N 2.596 123.988 121.300 0.153 0.000 2.433 36 W HA 0.543 5.203 4.660 0.000 0.000 0.315 36 W C -0.943 175.629 176.519 0.089 0.000 1.087 36 W CA -0.509 56.918 57.345 0.136 0.000 1.205 36 W CB 1.248 30.802 29.460 0.155 0.000 1.288 36 W HN 0.209 nan 8.180 nan 0.000 0.504 37 V N 4.414 124.573 119.914 0.409 0.000 2.709 37 V HA 0.588 4.708 4.120 0.000 0.000 0.308 37 V C -0.185 176.130 176.094 0.368 0.000 1.062 37 V CA -1.342 61.165 62.300 0.345 0.000 0.901 37 V CB 1.721 33.760 31.823 0.359 0.000 1.003 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 3.271 123.871 120.500 0.167 0.000 2.854 38 R HA 0.811 5.151 4.340 0.000 0.000 0.271 38 R C -1.026 175.277 176.300 0.005 0.000 0.996 38 R CA -0.900 55.134 56.100 -0.109 0.000 0.961 38 R CB 2.318 32.224 30.300 -0.657 0.000 1.182 38 R HN 0.654 nan 8.270 nan 0.000 0.479 39 Q N 2.000 121.774 119.800 -0.044 0.000 2.533 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.251 39 Q C -1.319 174.678 176.000 -0.005 0.000 0.966 39 Q CA -0.464 55.368 55.803 0.049 0.000 0.714 39 Q CB 1.884 30.733 28.738 0.185 0.000 1.284 39 Q HN 0.845 nan 8.270 nan 0.000 0.478 40 A N 4.506 127.323 122.820 -0.005 0.000 2.498 40 A HA 0.359 4.679 4.320 0.000 0.000 0.239 40 A C -2.181 175.426 177.584 0.038 0.000 1.068 40 A CA -0.887 51.160 52.037 0.016 0.000 0.766 40 A CB -0.257 18.761 19.000 0.030 0.000 1.003 40 A HN 0.577 nan 8.150 nan 0.000 0.497 41 P HA 0.086 nan 4.420 nan 0.000 0.255 41 P C 1.115 178.449 177.300 0.056 0.000 1.161 41 P CA 2.208 65.341 63.100 0.056 0.000 0.768 41 P CB 0.089 31.834 31.700 0.074 0.000 0.746 42 G N 1.903 110.733 108.800 0.050 0.000 2.234 42 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 42 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 42 G C 0.481 175.406 174.900 0.040 0.000 0.987 42 G CA 0.419 45.547 45.100 0.046 0.000 0.625 42 G HN 0.517 nan 8.290 nan 0.000 0.532 43 K N 0.465 120.891 120.400 0.043 0.000 2.520 43 K HA 0.691 5.011 4.320 0.000 0.000 0.256 43 K C 1.477 178.102 176.600 0.041 0.000 1.033 43 K CA 0.405 56.716 56.287 0.040 0.000 1.007 43 K CB 0.158 32.683 32.500 0.041 0.000 1.330 43 K HN 0.346 nan 8.250 nan 0.000 0.507 44 G N -0.334 108.491 108.800 0.041 0.000 2.504 44 G HA2 0.344 4.304 3.960 0.000 0.000 0.257 44 G HA3 0.344 4.304 3.960 0.000 0.000 0.257 44 G C -0.887 174.051 174.900 0.065 0.000 1.451 44 G CA -0.570 44.555 45.100 0.043 0.000 1.059 44 G HN 0.340 nan 8.290 nan 0.000 0.550 45 L N 0.457 121.725 121.223 0.075 0.000 2.276 45 L HA 0.376 4.716 4.340 0.000 0.000 0.286 45 L C 0.033 176.986 176.870 0.137 0.000 1.024 45 L CA -0.223 54.690 54.840 0.123 0.000 0.826 45 L CB 1.592 43.730 42.059 0.132 0.000 1.211 45 L HN 0.498 nan 8.230 nan 0.000 0.422 46 E N 3.409 123.696 120.200 0.145 0.000 2.113 46 E HA 0.083 4.433 4.350 0.000 0.000 0.273 46 E C -1.100 175.637 176.600 0.228 0.000 0.924 46 E CA -0.865 55.633 56.400 0.162 0.000 0.764 46 E CB 1.022 30.788 29.700 0.111 0.000 1.104 46 E HN 0.488 nan 8.360 nan 0.000 0.406 47 W N 5.283 126.629 121.300 0.076 0.000 2.223 47 W HA 0.061 4.721 4.660 0.000 0.000 0.334 47 W C -0.221 176.398 176.519 0.166 0.000 1.334 47 W CA 0.110 57.512 57.345 0.095 0.000 1.246 47 W CB 0.790 30.243 29.460 -0.012 0.000 1.184 47 W HN 0.355 nan 8.180 nan 0.000 0.563 48 V N 4.411 123.979 119.914 -0.577 0.000 2.996 48 V HA 0.483 4.603 4.120 0.000 0.000 0.235 48 V C 0.549 176.120 176.094 -0.870 0.000 1.205 48 V CA 0.757 62.805 62.300 -0.420 0.000 1.225 48 V CB -0.144 31.728 31.823 0.082 0.000 0.995 48 V HN 0.724 nan 8.190 nan 0.000 0.484 49 A N -0.993 121.197 122.820 -1.049 0.000 2.604 49 A HA 0.805 5.125 4.320 0.000 0.000 0.295 49 A C -0.564 177.026 177.584 0.010 0.000 1.067 49 A CA 0.158 51.877 52.037 -0.530 0.000 0.683 49 A CB 1.580 20.632 19.000 0.087 0.000 1.281 49 A HN 0.549 nan 8.150 nan 0.000 0.407 50 G N -0.071 109.002 108.800 0.455 0.000 2.682 50 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 50 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 50 G C -1.459 173.716 174.900 0.459 0.000 1.391 50 G CA -0.347 45.191 45.100 0.731 0.000 0.990 50 G HN 1.148 nan 8.290 nan 0.000 0.501 51 I N 0.947 121.675 120.570 0.263 0.000 2.569 51 I HA 0.593 4.763 4.170 0.000 0.000 0.296 51 I C 0.234 176.203 176.117 -0.246 0.000 1.028 51 I CA -0.452 60.866 61.300 0.031 0.000 1.082 51 I CB 2.245 40.281 38.000 0.060 0.000 1.264 51 I HN 0.454 nan 8.210 nan 0.000 0.429 52 T N 7.065 121.329 114.554 -0.482 0.000 2.849 52 T HA 0.348 4.698 4.350 0.000 0.000 0.284 52 T C -2.484 171.968 174.700 -0.413 0.000 1.004 52 T CA -0.778 60.805 62.100 -0.861 0.000 1.021 52 T CB 1.048 69.565 68.868 -0.585 0.000 1.013 52 T HN 0.403 nan 8.240 nan 0.000 0.527 53 P HA 0.197 nan 4.420 nan 0.000 0.265 53 P C 0.169 177.418 177.300 -0.085 0.000 1.187 53 P CA 0.674 63.698 63.100 -0.127 0.000 0.766 53 P CB 0.261 31.900 31.700 -0.101 0.000 0.820 54 A N 3.181 125.981 122.820 -0.032 0.000 3.413 54 A HA -0.102 4.218 4.320 0.000 0.000 0.268 54 A C 1.427 178.998 177.584 -0.022 0.000 1.128 54 A CA 1.539 53.566 52.037 -0.017 0.000 1.062 54 A CB -2.523 16.470 19.000 -0.013 0.000 1.121 54 A HN 1.177 nan 8.150 nan 0.000 0.895 55 G N -2.650 106.125 108.800 -0.042 0.000 2.198 55 G HA2 0.080 4.040 3.960 0.000 0.000 0.257 55 G HA3 0.080 4.040 3.960 0.000 0.000 0.257 55 G C 1.718 176.591 174.900 -0.045 0.000 1.042 55 G CA 1.102 46.178 45.100 -0.039 0.000 0.791 55 G HN 2.191 nan 8.290 nan 0.000 0.502 56 G N -1.202 107.569 108.800 -0.048 0.000 2.403 56 G HA2 0.304 4.264 3.960 0.000 0.000 0.216 56 G HA3 0.304 4.264 3.960 0.000 0.000 0.216 56 G C 0.490 175.422 174.900 0.054 0.000 1.154 56 G CA 1.388 46.490 45.100 0.003 0.000 0.784 56 G HN 0.781 nan 8.290 nan 0.000 0.538 57 Y N -2.134 118.066 120.300 -0.166 0.000 2.689 57 Y HA 0.542 5.092 4.550 0.000 0.000 0.333 57 Y C -1.036 174.685 175.900 -0.299 0.000 1.208 57 Y CA -0.756 57.207 58.100 -0.229 0.000 1.055 57 Y CB 2.097 40.428 38.460 -0.215 0.000 1.304 57 Y HN -0.089 nan 8.280 nan 0.000 0.455 58 T N 2.094 116.432 114.554 -0.360 0.000 3.032 58 T HA 0.609 4.959 4.350 0.000 0.000 0.312 58 T C -2.158 172.231 174.700 -0.517 0.000 1.078 58 T CA -0.461 61.444 62.100 -0.325 0.000 1.028 58 T CB 0.474 69.196 68.868 -0.244 0.000 1.091 58 T HN 0.395 nan 8.240 nan 0.000 0.457 59 Y N 2.072 122.337 120.300 -0.058 0.000 2.512 59 Y HA 0.704 5.254 4.550 0.000 0.000 0.348 59 Y C -0.913 174.894 175.900 -0.154 0.000 0.990 59 Y CA -1.055 57.126 58.100 0.135 0.000 1.033 59 Y CB 1.661 40.446 38.460 0.541 0.000 1.259 59 Y HN 0.579 nan 8.280 nan 0.000 0.461 60 Y N 0.202 120.834 120.300 0.553 0.000 2.524 60 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 60 Y C 0.071 176.160 175.900 0.316 0.000 1.005 60 Y CA -1.651 56.587 58.100 0.229 0.000 1.025 60 Y CB 1.751 40.283 38.460 0.121 0.000 1.275 60 Y HN 0.758 nan 8.280 nan 0.000 0.460 61 A N 1.064 124.046 122.820 0.270 0.000 2.445 61 A HA 0.099 4.419 4.320 0.000 0.000 0.242 61 A C 0.627 178.327 177.584 0.195 0.000 1.075 61 A CA -0.146 52.084 52.037 0.322 0.000 0.777 61 A CB 0.132 19.248 19.000 0.193 0.000 1.013 61 A HN 0.890 nan 8.150 nan 0.000 0.493 62 D N 0.801 121.304 120.400 0.173 0.000 2.263 62 D HA -0.113 4.527 4.640 0.000 0.000 0.208 62 D C 2.109 178.423 176.300 0.025 0.000 0.971 62 D CA 1.879 55.940 54.000 0.101 0.000 0.867 62 D CB -0.096 40.760 40.800 0.095 0.000 0.929 62 D HN 0.634 nan 8.370 nan 0.000 0.492 63 S N -1.050 114.654 115.700 0.005 0.000 2.607 63 S HA 0.029 4.499 4.470 0.000 0.000 0.224 63 S C 1.548 176.042 174.600 -0.176 0.000 0.969 63 S CA 0.081 58.249 58.200 -0.053 0.000 0.927 63 S CB 0.530 63.715 63.200 -0.025 0.000 0.772 63 S HN 0.089 nan 8.310 nan 0.000 0.533 64 V N -0.107 119.669 119.914 -0.230 0.000 3.332 64 V HA 0.307 4.427 4.120 0.000 0.000 0.263 64 V C 0.496 176.352 176.094 -0.396 0.000 1.562 64 V CA -0.316 61.665 62.300 -0.531 0.000 1.040 64 V CB 0.392 31.850 31.823 -0.609 0.000 0.857 64 V HN 0.409 nan 8.190 nan 0.000 0.428 65 K N 1.004 121.297 120.400 -0.178 0.000 2.511 65 K HA 0.265 4.585 4.320 0.000 0.000 0.280 65 K C 1.206 177.692 176.600 -0.190 0.000 1.008 65 K CA 1.311 57.501 56.287 -0.161 0.000 1.050 65 K CB 0.273 32.783 32.500 0.016 0.000 0.889 65 K HN 0.479 nan 8.250 nan 0.000 0.484 66 G N 3.690 112.339 108.800 -0.253 0.000 2.179 66 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 66 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 66 G C 0.832 175.655 174.900 -0.127 0.000 0.977 66 G CA 0.574 45.577 45.100 -0.161 0.000 0.641 66 G HN 0.743 nan 8.290 nan 0.000 0.533 67 R N -1.584 118.833 120.500 -0.139 0.000 2.276 67 R HA 0.366 4.706 4.340 0.000 0.000 0.195 67 R C 0.128 176.576 176.300 0.246 0.000 0.908 67 R CA 0.236 56.344 56.100 0.014 0.000 1.083 67 R CB 0.430 30.718 30.300 -0.020 0.000 1.182 67 R HN 0.254 nan 8.270 nan 0.000 0.608 68 F N 0.871 120.672 119.950 -0.248 0.000 2.492 68 F HA 0.432 4.959 4.527 0.000 0.000 0.327 68 F C 0.251 175.880 175.800 -0.286 0.000 1.079 68 F CA -1.163 56.705 58.000 -0.220 0.000 0.967 68 F CB 1.915 40.832 39.000 -0.138 0.000 1.169 68 F HN -0.301 nan 8.300 nan 0.000 0.472 69 T N 3.836 118.425 114.554 0.058 0.000 2.824 69 T HA 0.535 4.885 4.350 0.000 0.000 0.282 69 T C -0.630 174.210 174.700 0.234 0.000 0.993 69 T CA -0.434 61.753 62.100 0.145 0.000 0.967 69 T CB 1.784 70.682 68.868 0.050 0.000 0.960 69 T HN 0.485 nan 8.240 nan 0.000 0.441 70 I N 3.451 124.266 120.570 0.408 0.000 2.359 70 I HA 0.633 4.803 4.170 0.000 0.000 0.294 70 I C 0.166 176.424 176.117 0.234 0.000 0.987 70 I CA 0.154 61.632 61.300 0.297 0.000 1.225 70 I CB 0.716 38.907 38.000 0.318 0.000 1.366 70 I HN 0.903 nan 8.210 nan 0.000 0.466 71 S N 5.731 121.583 115.700 0.254 0.000 3.003 71 S HA 0.971 5.441 4.470 0.000 0.000 0.313 71 S C -0.946 173.819 174.600 0.276 0.000 1.230 71 S CA -0.314 58.017 58.200 0.219 0.000 0.977 71 S CB 1.544 64.841 63.200 0.163 0.000 1.340 71 S HN 1.002 nan 8.310 nan 0.000 0.608 72 A N 0.061 123.034 122.820 0.255 0.000 2.608 72 A HA 0.704 5.024 4.320 0.000 0.000 0.292 72 A C -2.295 175.436 177.584 0.245 0.000 1.066 72 A CA -0.341 51.823 52.037 0.212 0.000 0.676 72 A CB 1.566 20.607 19.000 0.068 0.000 1.277 72 A HN 0.785 nan 8.150 nan 0.000 0.413 73 D N 1.187 121.743 120.400 0.260 0.000 2.453 73 D HA 0.382 5.022 4.640 0.000 0.000 0.238 73 D C 1.332 177.682 176.300 0.084 0.000 1.088 73 D CA 0.420 54.539 54.000 0.199 0.000 0.854 73 D CB 1.427 42.408 40.800 0.301 0.000 1.076 73 D HN 0.575 nan 8.370 nan 0.000 0.533 74 T N 0.223 114.806 114.554 0.048 0.000 2.867 74 T HA -0.178 4.172 4.350 0.000 0.000 0.268 74 T C 1.812 176.513 174.700 0.003 0.000 1.057 74 T CA 1.416 63.523 62.100 0.012 0.000 1.136 74 T CB -0.291 68.584 68.868 0.012 0.000 0.874 74 T HN 0.299 nan 8.240 nan 0.000 0.466 75 S N 1.087 116.797 115.700 0.017 0.000 2.447 75 S HA 0.040 4.510 4.470 0.000 0.000 0.233 75 S C 1.828 176.431 174.600 0.006 0.000 1.006 75 S CA 0.685 58.891 58.200 0.010 0.000 0.957 75 S CB -0.340 62.870 63.200 0.015 0.000 0.773 75 S HN 0.441 nan 8.310 nan 0.000 0.507 76 K N 1.457 121.867 120.400 0.017 0.000 2.358 76 K HA 0.277 4.597 4.320 0.000 0.000 0.197 76 K C 0.409 176.984 176.600 -0.042 0.000 1.025 76 K CA -0.103 56.190 56.287 0.011 0.000 1.104 76 K CB -0.270 32.273 32.500 0.071 0.000 0.855 76 K HN 0.448 nan 8.250 nan 0.000 0.531 77 N N 1.144 119.806 118.700 -0.063 0.000 2.716 77 N HA -0.183 4.557 4.740 0.000 0.000 0.250 77 N C -1.369 174.036 175.510 -0.175 0.000 1.033 77 N CA 0.841 53.813 53.050 -0.129 0.000 0.727 77 N CB -0.474 37.915 38.487 -0.162 0.000 0.950 77 N HN 0.075 nan 8.380 nan 0.000 0.541 78 T N 0.092 114.543 114.554 -0.172 0.000 2.881 78 T HA 0.626 4.976 4.350 0.000 0.000 0.290 78 T C -0.262 174.169 174.700 -0.449 0.000 1.000 78 T CA -0.125 61.795 62.100 -0.300 0.000 0.978 78 T CB 1.849 70.534 68.868 -0.305 0.000 0.997 78 T HN 0.364 nan 8.240 nan 0.000 0.443 79 A N 2.743 125.334 122.820 -0.383 0.000 2.282 79 A HA 0.882 5.202 4.320 0.000 0.000 0.319 79 A C -1.490 175.899 177.584 -0.326 0.000 1.121 79 A CA -0.465 51.427 52.037 -0.242 0.000 0.836 79 A CB 0.532 19.509 19.000 -0.038 0.000 1.146 79 A HN 0.790 nan 8.150 nan 0.000 0.494 80 Y N -0.837 119.670 120.300 0.345 0.000 2.524 80 Y HA 0.573 5.123 4.550 0.000 0.000 0.347 80 Y C -0.650 175.321 175.900 0.118 0.000 1.005 80 Y CA -0.781 57.464 58.100 0.241 0.000 1.025 80 Y CB 2.100 40.598 38.460 0.063 0.000 1.275 80 Y HN 0.531 nan 8.280 nan 0.000 0.460 81 L N 2.989 124.063 121.223 -0.248 0.000 2.316 81 L HA 0.509 4.849 4.340 0.000 0.000 0.280 81 L C -0.813 175.764 176.870 -0.489 0.000 1.006 81 L CA -0.632 53.817 54.840 -0.651 0.000 0.836 81 L CB 1.315 42.410 42.059 -1.606 0.000 1.221 81 L HN 0.689 nan 8.230 nan 0.000 0.418 82 Q N 4.903 124.516 119.800 -0.311 0.000 2.296 82 Q HA 0.547 4.887 4.340 0.000 0.000 0.257 82 Q C -1.319 174.395 176.000 -0.477 0.000 0.942 82 Q CA 0.247 55.858 55.803 -0.320 0.000 0.939 82 Q CB 1.097 29.725 28.738 -0.183 0.000 1.198 82 Q HN 0.663 nan 8.270 nan 0.000 0.429 83 M N 4.411 123.643 119.600 -0.613 0.000 2.072 83 M HA 0.450 4.930 4.480 0.000 0.000 0.331 83 M C -0.796 175.305 176.300 -0.331 0.000 1.004 83 M CA -0.508 54.278 55.300 -0.856 0.000 0.952 83 M CB 1.154 33.074 32.600 -1.135 0.000 1.511 83 M HN 0.554 nan 8.290 nan 0.000 0.422 84 N N 0.644 119.289 118.700 -0.092 0.000 2.459 84 N HA 0.394 5.134 4.740 0.000 0.000 0.288 84 N C -0.140 175.421 175.510 0.084 0.000 1.186 84 N CA -0.411 52.633 53.050 -0.010 0.000 0.917 84 N CB 1.677 40.155 38.487 -0.015 0.000 1.219 84 N HN 0.636 nan 8.380 nan 0.000 0.525 85 S N -0.283 115.441 115.700 0.041 0.000 3.549 85 S HA -0.182 4.288 4.470 0.000 0.000 0.366 85 S C 0.304 174.955 174.600 0.085 0.000 1.012 85 S CA 0.196 58.425 58.200 0.049 0.000 1.141 85 S CB -1.667 61.554 63.200 0.035 0.000 0.910 85 S HN 0.392 nan 8.310 nan 0.000 0.471 86 L N 0.883 122.161 121.223 0.092 0.000 2.485 86 L HA 0.243 4.583 4.340 0.000 0.000 0.275 86 L C 0.994 177.920 176.870 0.093 0.000 1.207 86 L CA 0.500 55.416 54.840 0.127 0.000 0.855 86 L CB 0.310 42.418 42.059 0.081 0.000 1.114 86 L HN 0.347 nan 8.230 nan 0.000 0.485 87 R N 1.978 122.541 120.500 0.107 0.000 2.854 87 R HA 0.591 4.931 4.340 0.000 0.000 0.271 87 R C 0.771 177.128 176.300 0.096 0.000 0.996 87 R CA -0.338 55.809 56.100 0.080 0.000 0.961 87 R CB 1.038 31.372 30.300 0.057 0.000 1.182 87 R HN 0.607 nan 8.270 nan 0.000 0.479 88 A N 1.770 124.639 122.820 0.082 0.000 1.923 88 A HA -0.300 4.020 4.320 0.000 0.000 0.222 88 A C 1.658 179.304 177.584 0.102 0.000 1.258 88 A CA 2.300 54.391 52.037 0.091 0.000 0.670 88 A CB -0.833 18.209 19.000 0.070 0.000 0.834 88 A HN 0.915 nan 8.150 nan 0.000 0.470 89 E N -0.400 119.852 120.200 0.086 0.000 2.515 89 E HA -0.146 4.204 4.350 0.000 0.000 0.201 89 E C 0.059 176.727 176.600 0.113 0.000 1.071 89 E CA 1.081 57.532 56.400 0.085 0.000 0.880 89 E CB -0.390 29.346 29.700 0.059 0.000 0.828 89 E HN 0.610 nan 8.360 nan 0.000 0.540 90 D N 1.413 121.908 120.400 0.158 0.000 2.349 90 D HA -0.001 4.639 4.640 0.000 0.000 0.215 90 D C -0.042 176.436 176.300 0.297 0.000 1.016 90 D CA 0.359 54.516 54.000 0.262 0.000 0.870 90 D CB 0.116 41.118 40.800 0.337 0.000 0.917 90 D HN 0.036 nan 8.370 nan 0.000 0.524 91 T N 1.618 116.293 114.554 0.202 0.000 2.793 91 T HA 0.402 4.752 4.350 0.000 0.000 0.289 91 T C 0.207 174.986 174.700 0.132 0.000 0.956 91 T CA 0.099 62.310 62.100 0.185 0.000 1.177 91 T CB 0.592 69.553 68.868 0.154 0.000 0.897 91 T HN 0.132 nan 8.240 nan 0.000 0.533 92 A N 3.351 126.248 122.820 0.128 0.000 2.566 92 A HA 0.627 4.947 4.320 0.000 0.000 0.290 92 A C -0.921 176.647 177.584 -0.027 0.000 1.071 92 A CA -0.794 51.218 52.037 -0.042 0.000 0.658 92 A CB 0.857 19.686 19.000 -0.285 0.000 1.285 92 A HN 0.541 nan 8.150 nan 0.000 0.427 93 V N 0.914 120.767 119.914 -0.100 0.000 2.546 93 V HA 0.386 4.506 4.120 0.000 0.000 0.284 93 V C -0.984 174.945 176.094 -0.275 0.000 1.050 93 V CA 0.207 62.428 62.300 -0.132 0.000 0.981 93 V CB 0.645 32.352 31.823 -0.193 0.000 0.990 93 V HN 0.659 nan 8.190 nan 0.000 0.474 94 Y N 4.007 124.219 120.300 -0.146 0.000 2.335 94 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 94 Y C -0.336 175.571 175.900 0.011 0.000 0.977 94 Y CA -0.452 57.672 58.100 0.040 0.000 1.114 94 Y CB 1.400 39.935 38.460 0.125 0.000 1.182 94 Y HN 0.522 nan 8.280 nan 0.000 0.463 95 Y N 1.984 122.575 120.300 0.484 0.000 2.409 95 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 95 Y C 0.159 176.163 175.900 0.174 0.000 1.033 95 Y CA -1.145 57.181 58.100 0.377 0.000 1.094 95 Y CB 1.383 40.135 38.460 0.486 0.000 1.210 95 Y HN 0.701 nan 8.280 nan 0.000 0.456 96 c N 0.911 119.503 118.600 -0.014 0.000 2.397 96 c HA 1.014 5.584 4.570 0.000 0.000 0.343 96 c C -0.216 173.678 174.090 -0.327 0.000 1.188 96 c CA -0.714 55.289 56.329 -0.544 0.000 1.992 96 c CB 0.301 42.120 42.510 -1.151 0.000 2.358 96 c HN 1.002 nan 8.230 nan 0.000 0.518 97 A N 2.930 125.482 122.820 -0.447 0.000 2.520 97 A HA 0.854 5.174 4.320 0.000 0.000 0.298 97 A C -0.441 176.983 177.584 -0.267 0.000 1.051 97 A CA -0.822 50.870 52.037 -0.575 0.000 0.690 97 A CB 1.085 19.298 19.000 -1.311 0.000 1.281 97 A HN 1.190 nan 8.150 nan 0.000 0.402 98 R N 0.401 120.788 120.500 -0.189 0.000 2.532 98 R HA 0.875 5.215 4.340 0.000 0.000 0.272 98 R C -1.094 175.282 176.300 0.128 0.000 1.032 98 R CA -0.336 55.742 56.100 -0.038 0.000 1.089 98 R CB 1.035 31.163 30.300 -0.288 0.000 1.098 98 R HN 0.955 nan 8.270 nan 0.000 0.526 99 F N 0.816 120.838 119.950 0.121 0.000 2.708 99 F HA 0.548 5.075 4.527 0.000 0.000 0.309 99 F C -2.031 173.882 175.800 0.189 0.000 1.120 99 F CA -0.710 57.340 58.000 0.083 0.000 0.978 99 F CB 1.898 40.891 39.000 -0.011 0.000 1.283 99 F HN 0.429 nan 8.300 nan 0.000 0.439 100 V N 5.067 124.381 119.914 -1.000 0.000 3.120 100 V HA 0.337 4.457 4.120 0.000 0.000 0.303 100 V C -0.483 174.913 176.094 -1.163 0.000 1.238 100 V CA -0.520 61.373 62.300 -0.678 0.000 1.008 100 V CB 2.359 34.028 31.823 -0.256 0.000 1.064 100 V HN 0.760 nan 8.190 nan 0.000 0.434 101 F N 2.505 122.105 119.950 -0.583 0.000 2.802 101 F HA 0.281 4.808 4.527 0.000 0.000 0.300 101 F C 0.863 176.605 175.800 -0.096 0.000 1.168 101 F CA 0.365 58.161 58.000 -0.341 0.000 1.433 101 F CB -0.056 38.831 39.000 -0.188 0.000 1.115 101 F HN 0.296 nan 8.300 nan 0.000 0.582 102 F N 0.342 120.343 119.950 0.085 0.000 2.406 102 F HA 0.209 4.736 4.527 0.000 0.000 0.327 102 F C 0.682 176.556 175.800 0.123 0.000 1.153 102 F CA -1.266 56.794 58.000 0.100 0.000 1.218 102 F CB 0.340 39.350 39.000 0.018 0.000 1.215 102 F HN -0.366 nan 8.300 nan 0.000 0.570 103 L N 3.352 124.776 121.223 0.335 0.000 2.514 103 L HA -0.032 4.308 4.340 0.000 0.000 0.280 103 L C -1.207 175.668 176.870 0.010 0.000 1.223 103 L CA -0.962 53.927 54.840 0.082 0.000 0.864 103 L CB 0.153 42.234 42.059 0.036 0.000 1.118 103 L HN 0.469 nan 8.230 nan 0.000 0.494 104 P HA -0.025 nan 4.420 nan 0.000 0.257 104 P C -0.341 176.610 177.300 -0.582 0.000 1.325 104 P CA -0.265 62.627 63.100 -0.347 0.000 0.850 104 P CB -0.185 31.385 31.700 -0.216 0.000 1.324 105 Y N -1.982 118.246 120.300 -0.120 0.000 2.950 105 Y HA -0.076 4.474 4.550 0.000 0.000 0.214 105 Y C -0.150 175.777 175.900 0.045 0.000 1.153 105 Y CA -0.226 57.720 58.100 -0.257 0.000 0.966 105 Y CB -2.692 35.688 38.460 -0.133 0.000 1.195 105 Y HN 0.347 nan 8.280 nan 0.000 0.507 106 A N 1.248 124.122 122.820 0.091 0.000 2.583 106 A HA 0.839 5.159 4.320 0.000 0.000 0.289 106 A C -0.407 177.292 177.584 0.192 0.000 1.151 106 A CA -1.304 50.837 52.037 0.174 0.000 0.695 106 A CB 1.026 20.048 19.000 0.037 0.000 1.290 106 A HN 0.385 nan 8.150 nan 0.000 0.419 107 M N 2.426 122.124 119.600 0.163 0.000 2.435 107 M HA 0.166 4.646 4.480 0.000 0.000 0.344 107 M C 0.039 176.439 176.300 0.166 0.000 1.329 107 M CA -0.398 54.944 55.300 0.071 0.000 1.320 107 M CB 0.182 32.685 32.600 -0.161 0.000 1.309 107 M HN 0.820 nan 8.290 nan 0.000 0.451 108 D N 1.328 121.764 120.400 0.060 0.000 2.162 108 D HA -0.106 4.534 4.640 0.000 0.000 0.205 108 D C -0.213 176.030 176.300 -0.094 0.000 0.964 108 D CA 1.326 55.319 54.000 -0.012 0.000 0.847 108 D CB -0.072 40.697 40.800 -0.052 0.000 0.988 108 D HN 0.358 nan 8.370 nan 0.000 0.480 109 Y N -1.014 119.275 120.300 -0.018 0.000 2.364 109 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 109 Y C -0.715 175.198 175.900 0.023 0.000 0.975 109 Y CA -1.102 57.013 58.100 0.025 0.000 1.089 109 Y CB 1.379 39.751 38.460 -0.146 0.000 1.192 109 Y HN -0.185 nan 8.280 nan 0.000 0.454 110 W N 1.075 122.419 121.300 0.074 0.000 2.781 110 W HA 0.679 5.339 4.660 0.000 0.000 0.345 110 W C 0.296 176.876 176.519 0.102 0.000 1.085 110 W CA -1.256 56.121 57.345 0.054 0.000 1.198 110 W CB 1.448 30.891 29.460 -0.028 0.000 1.423 110 W HN 0.682 nan 8.180 nan 0.000 0.532 111 G N 0.752 109.754 108.800 0.337 0.000 2.606 111 G HA2 0.287 4.247 3.960 0.000 0.000 0.252 111 G HA3 0.287 4.247 3.960 0.000 0.000 0.252 111 G C 0.245 175.392 174.900 0.412 0.000 1.206 111 G CA -0.385 44.889 45.100 0.290 0.000 0.861 111 G HN 0.515 nan 8.290 nan 0.000 0.561 112 Q N -0.340 119.637 119.800 0.295 0.000 2.378 112 Q HA 0.357 4.697 4.340 0.000 0.000 0.205 112 Q C 1.175 177.353 176.000 0.297 0.000 0.954 112 Q CA 0.402 56.379 55.803 0.290 0.000 0.901 112 Q CB -0.336 28.503 28.738 0.167 0.000 0.981 112 Q HN 1.529 nan 8.270 nan 0.000 0.483 113 G N -0.138 108.760 108.800 0.164 0.000 2.697 113 G HA2 0.097 4.057 3.960 0.000 0.000 0.686 113 G HA3 0.097 4.057 3.960 0.000 0.000 0.686 113 G C -0.578 174.307 174.900 -0.026 0.000 1.179 113 G CA -0.551 44.442 45.100 -0.179 0.000 0.765 113 G HN 0.437 nan 8.290 nan 0.000 0.649 114 T N 0.023 114.577 114.554 -0.001 0.000 2.900 114 T HA 0.698 5.048 4.350 0.000 0.000 0.295 114 T C 0.171 174.897 174.700 0.044 0.000 1.044 114 T CA -0.884 61.234 62.100 0.031 0.000 0.995 114 T CB 2.304 71.205 68.868 0.055 0.000 1.072 114 T HN 0.886 nan 8.240 nan 0.000 0.473 115 L N 2.722 123.960 121.223 0.024 0.000 2.361 115 L HA 0.439 4.779 4.340 0.000 0.000 0.278 115 L C -0.786 176.119 176.870 0.058 0.000 1.113 115 L CA -0.516 54.347 54.840 0.038 0.000 0.849 115 L CB 0.764 42.821 42.059 -0.003 0.000 1.155 115 L HN 0.539 nan 8.230 nan 0.000 0.452 116 V N 3.654 123.650 119.914 0.136 0.000 2.357 116 V HA 0.284 4.404 4.120 0.000 0.000 0.284 116 V C 0.285 176.446 176.094 0.112 0.000 1.018 116 V CA -0.446 61.910 62.300 0.093 0.000 0.841 116 V CB 1.736 33.595 31.823 0.060 0.000 0.991 116 V HN 0.799 nan 8.190 nan 0.000 0.437 117 T N 4.698 119.290 114.554 0.063 0.000 2.792 117 T HA 0.634 4.984 4.350 0.000 0.000 0.280 117 T C -0.858 173.912 174.700 0.116 0.000 0.990 117 T CA -0.465 61.689 62.100 0.090 0.000 0.960 117 T CB 1.360 70.249 68.868 0.036 0.000 0.939 117 T HN 0.306 nan 8.240 nan 0.000 0.439 118 V N 4.838 124.840 119.914 0.148 0.000 2.328 118 V HA 0.728 4.848 4.120 0.000 0.000 0.278 118 V C 0.201 176.396 176.094 0.168 0.000 1.021 118 V CA -0.520 61.862 62.300 0.136 0.000 0.838 118 V CB 0.738 32.632 31.823 0.119 0.000 0.999 118 V HN 1.017 nan 8.190 nan 0.000 0.447 119 S N 2.686 118.495 115.700 0.182 0.000 2.570 119 S HA 0.434 4.904 4.470 0.000 0.000 0.270 119 S C 0.706 175.369 174.600 0.104 0.000 1.149 119 S CA 0.163 58.469 58.200 0.177 0.000 0.837 119 S CB 2.244 65.661 63.200 0.362 0.000 1.124 119 S HN 0.890 nan 8.310 nan 0.000 0.465 120 S N 1.525 117.241 115.700 0.027 0.000 2.575 120 S HA 0.476 4.946 4.470 0.000 0.000 0.215 120 S C 0.672 175.250 174.600 -0.038 0.000 0.966 120 S CA 0.170 58.371 58.200 0.001 0.000 0.911 120 S CB -0.135 63.056 63.200 -0.015 0.000 0.780 120 S HN 1.052 nan 8.310 nan 0.000 0.514 121 A N 1.501 124.255 122.820 -0.109 0.000 2.354 121 A HA 0.675 4.995 4.320 0.000 0.000 0.269 121 A C 0.496 178.081 177.584 0.001 0.000 1.109 121 A CA -0.433 51.477 52.037 -0.212 0.000 0.800 121 A CB 0.465 19.037 19.000 -0.714 0.000 1.045 121 A HN 0.339 nan 8.150 nan 0.000 0.489 122 S N 0.328 116.043 115.700 0.025 0.000 2.614 122 S HA 0.316 4.786 4.470 0.000 0.000 0.265 122 S C 0.665 175.412 174.600 0.245 0.000 1.303 122 S CA -0.244 58.026 58.200 0.117 0.000 1.000 122 S CB 0.443 63.684 63.200 0.069 0.000 0.935 122 S HN 0.782 nan 8.310 nan 0.000 0.551 123 T N 3.243 117.942 114.554 0.243 0.000 2.928 123 T HA 0.186 4.536 4.350 0.000 0.000 0.305 123 T C 0.040 174.892 174.700 0.253 0.000 1.035 123 T CA 0.352 62.620 62.100 0.280 0.000 1.145 123 T CB 0.065 69.036 68.868 0.171 0.000 0.963 123 T HN 0.383 nan 8.240 nan 0.000 0.545 124 K N 1.373 121.972 120.400 0.332 0.000 2.565 124 K HA 0.469 4.789 4.320 0.000 0.000 0.251 124 K C -0.157 176.612 176.600 0.282 0.000 0.956 124 K CA -0.603 55.836 56.287 0.252 0.000 0.809 124 K CB 1.650 34.272 32.500 0.203 0.000 1.267 124 K HN 0.785 nan 8.250 nan 0.000 0.438 125 G N 3.676 112.607 108.800 0.218 0.000 2.476 125 G HA2 0.404 4.364 3.960 0.000 0.000 0.269 125 G HA3 0.404 4.364 3.960 0.000 0.000 0.269 125 G C -2.456 172.479 174.900 0.060 0.000 1.195 125 G CA -0.990 44.216 45.100 0.176 0.000 0.843 125 G HN 0.351 nan 8.290 nan 0.000 0.545 126 P HA 0.223 nan 4.420 nan 0.000 0.276 126 P C -0.338 176.918 177.300 -0.072 0.000 1.244 126 P CA -0.349 62.751 63.100 0.001 0.000 0.801 126 P CB 1.295 32.950 31.700 -0.075 0.000 1.006 127 S N 0.128 115.757 115.700 -0.118 0.000 2.554 127 S HA 0.383 4.853 4.470 0.000 0.000 0.278 127 S C -0.023 174.252 174.600 -0.541 0.000 1.242 127 S CA -0.624 57.353 58.200 -0.372 0.000 1.051 127 S CB 0.788 63.727 63.200 -0.435 0.000 0.986 127 S HN 0.219 nan 8.310 nan 0.000 0.502 128 V N 3.967 123.503 119.914 -0.630 0.000 2.409 128 V HA 0.514 4.634 4.120 0.000 0.000 0.291 128 V C -1.215 174.558 176.094 -0.535 0.000 1.020 128 V CA -0.510 61.526 62.300 -0.440 0.000 0.848 128 V CB 0.429 32.111 31.823 -0.234 0.000 0.990 128 V HN 0.735 nan 8.190 nan 0.000 0.430 129 F N 6.153 126.123 119.950 0.033 0.000 2.520 129 F HA 0.631 5.158 4.527 0.000 0.000 0.322 129 F C -2.145 173.688 175.800 0.055 0.000 1.103 129 F CA -2.939 55.085 58.000 0.040 0.000 0.926 129 F CB 2.004 41.029 39.000 0.041 0.000 1.154 129 F HN 0.283 nan 8.300 nan 0.000 0.453 130 P HA 0.204 nan 4.420 nan 0.000 0.275 130 P C -0.889 176.519 177.300 0.180 0.000 1.228 130 P CA -0.155 63.060 63.100 0.192 0.000 0.786 130 P CB 1.143 32.939 31.700 0.160 0.000 0.927 131 L N 2.128 123.456 121.223 0.175 0.000 2.272 131 L HA 0.451 4.791 4.340 0.000 0.000 0.284 131 L C 0.812 177.745 176.870 0.104 0.000 1.045 131 L CA -0.758 54.160 54.840 0.130 0.000 0.842 131 L CB 0.704 42.845 42.059 0.136 0.000 1.224 131 L HN 0.357 nan 8.230 nan 0.000 0.430 132 A N 5.848 128.716 122.820 0.080 0.000 2.409 132 A HA 0.548 4.868 4.320 0.000 0.000 0.262 132 A C -2.058 175.548 177.584 0.037 0.000 1.113 132 A CA -1.164 50.910 52.037 0.062 0.000 0.790 132 A CB -0.334 18.700 19.000 0.056 0.000 1.046 132 A HN 0.448 nan 8.150 nan 0.000 0.496 133 P HA 0.035 nan 4.420 nan 0.000 0.263 133 P C 0.313 177.617 177.300 0.007 0.000 1.195 133 P CA 0.266 63.367 63.100 0.001 0.000 0.762 133 P CB 0.745 32.434 31.700 -0.018 0.000 0.799 134 S N 2.855 118.557 115.700 0.004 0.000 2.617 134 S HA 0.317 4.787 4.470 0.000 0.000 0.255 134 S C 0.301 174.903 174.600 0.002 0.000 1.318 134 S CA 0.355 58.558 58.200 0.004 0.000 0.978 134 S CB -0.156 63.045 63.200 0.003 0.000 0.961 134 S HN 0.689 nan 8.310 nan 0.000 0.582 142 T N 0.424 114.970 114.554 -0.014 0.000 2.971 142 T HA 0.731 5.081 4.350 0.000 0.000 0.304 142 T C -0.488 174.193 174.700 -0.032 0.000 1.038 142 T CA 0.554 62.640 62.100 -0.024 0.000 1.007 142 T CB 1.426 70.279 68.868 -0.025 0.000 1.055 142 T HN 1.260 nan 8.240 nan 0.000 0.451 143 A N 2.169 124.960 122.820 -0.048 0.000 2.344 143 A HA 1.032 5.352 4.320 0.000 0.000 0.307 143 A C -0.686 176.845 177.584 -0.088 0.000 1.151 143 A CA -0.712 51.293 52.037 -0.054 0.000 0.842 143 A CB 1.282 20.255 19.000 -0.045 0.000 1.350 143 A HN 1.059 nan 8.150 nan 0.000 0.459 144 A N -0.440 122.333 122.820 -0.078 0.000 2.380 144 A HA 0.834 5.154 4.320 0.000 0.000 0.315 144 A C -0.712 176.812 177.584 -0.099 0.000 1.101 144 A CA -0.364 51.613 52.037 -0.099 0.000 0.771 144 A CB 0.801 19.773 19.000 -0.045 0.000 1.287 144 A HN 2.011 nan 8.150 nan 0.000 0.436 145 L N -1.323 119.812 121.223 -0.147 0.000 2.502 145 L HA 1.090 5.430 4.340 0.000 0.000 0.253 145 L C 0.055 176.891 176.870 -0.056 0.000 1.070 145 L CA -0.016 54.772 54.840 -0.088 0.000 0.871 145 L CB 1.319 43.303 42.059 -0.125 0.000 1.487 145 L HN 1.520 nan 8.230 nan 0.000 0.408 146 G N -1.622 107.266 108.800 0.148 0.000 2.348 146 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 146 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 146 G C -2.069 173.127 174.900 0.493 0.000 1.258 146 G CA -0.184 45.161 45.100 0.409 0.000 0.868 146 G HN 0.802 nan 8.290 nan 0.000 0.488 147 c N -0.402 118.463 118.600 0.442 0.000 2.535 147 c HA 0.718 5.288 4.570 0.000 0.000 0.319 147 c C -0.548 173.667 174.090 0.208 0.000 1.171 147 c CA -0.548 55.923 56.329 0.237 0.000 1.394 147 c CB 0.657 43.195 42.510 0.046 0.000 1.990 147 c HN 0.823 nan 8.230 nan 0.000 0.466 148 L N 4.805 126.143 121.223 0.192 0.000 2.272 148 L HA 0.723 5.063 4.340 0.000 0.000 0.289 148 L C -0.635 176.328 176.870 0.156 0.000 1.032 148 L CA 0.214 55.173 54.840 0.199 0.000 0.810 148 L CB 1.196 43.401 42.059 0.244 0.000 1.205 148 L HN 0.491 nan 8.230 nan 0.000 0.422 149 V N 5.937 125.938 119.914 0.146 0.000 2.275 149 V HA 0.418 4.538 4.120 0.000 0.000 0.272 149 V C 0.084 176.306 176.094 0.213 0.000 1.028 149 V CA -0.613 61.751 62.300 0.105 0.000 0.810 149 V CB 0.599 32.457 31.823 0.059 0.000 1.043 149 V HN 0.717 nan 8.190 nan 0.000 0.453 150 K N 2.834 123.338 120.400 0.173 0.000 2.221 150 K HA 0.446 4.766 4.320 0.000 0.000 0.258 150 K C -0.865 175.842 176.600 0.178 0.000 0.944 150 K CA -0.502 55.907 56.287 0.204 0.000 0.823 150 K CB 1.010 33.675 32.500 0.276 0.000 1.113 150 K HN 0.635 nan 8.250 nan 0.000 0.431 151 D N 2.193 122.668 120.400 0.125 0.000 3.061 151 D HA -0.195 4.445 4.640 0.000 0.000 0.252 151 D C -1.327 175.049 176.300 0.126 0.000 1.080 151 D CA 1.082 55.127 54.000 0.074 0.000 0.871 151 D CB -1.399 39.452 40.800 0.085 0.000 1.018 151 D HN 0.522 nan 8.370 nan 0.000 0.425 152 Y N -1.462 118.879 120.300 0.069 0.000 2.576 152 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 152 Y C -1.223 174.835 175.900 0.264 0.000 1.018 152 Y CA -1.604 56.501 58.100 0.010 0.000 1.050 152 Y CB 1.739 40.002 38.460 -0.328 0.000 1.280 152 Y HN -0.008 nan 8.280 nan 0.000 0.474 153 F N 3.218 123.339 119.950 0.285 0.000 2.654 153 F HA 0.609 5.136 4.527 0.000 0.000 0.314 153 F C -2.847 173.226 175.800 0.455 0.000 1.116 153 F CA -1.860 56.349 58.000 0.348 0.000 1.017 153 F CB 2.487 41.593 39.000 0.176 0.000 1.285 153 F HN 0.441 nan 8.300 nan 0.000 0.448 154 P HA 0.246 nan 4.420 nan 0.000 0.332 154 P C -0.918 176.400 177.300 0.031 0.000 1.298 154 P CA -0.192 62.515 63.100 -0.654 0.000 0.755 154 P CB 0.933 32.158 31.700 -0.793 0.000 1.465 155 E N -0.067 120.024 120.200 -0.181 0.000 2.392 155 E HA 0.229 4.579 4.350 0.000 0.000 0.256 155 E C -1.835 174.758 176.600 -0.011 0.000 1.145 155 E CA -0.877 55.478 56.400 -0.075 0.000 0.929 155 E CB -0.455 29.070 29.700 -0.293 0.000 0.998 155 E HN 0.410 nan 8.360 nan 0.000 0.442 156 P HA 0.369 nan 4.420 nan 0.000 0.290 156 P C -0.955 176.357 177.300 0.020 0.000 1.302 156 P CA -0.682 62.426 63.100 0.012 0.000 0.893 156 P CB 1.218 32.905 31.700 -0.022 0.000 1.272 157 V N -0.339 119.537 119.914 -0.063 0.000 2.680 157 V HA 0.424 4.544 4.120 0.000 0.000 0.309 157 V C 0.039 176.082 176.094 -0.085 0.000 1.052 157 V CA -0.272 61.928 62.300 -0.166 0.000 0.908 157 V CB 2.042 33.567 31.823 -0.497 0.000 1.001 157 V HN 0.548 nan 8.190 nan 0.000 0.431 158 T N 3.969 118.473 114.554 -0.084 0.000 2.829 158 T HA 0.687 5.037 4.350 0.000 0.000 0.282 158 T C -0.640 174.014 174.700 -0.078 0.000 0.990 158 T CA -0.244 61.821 62.100 -0.059 0.000 1.028 158 T CB 1.367 70.202 68.868 -0.055 0.000 0.951 158 T HN 0.407 nan 8.240 nan 0.000 0.460 159 V N 3.028 122.909 119.914 -0.055 0.000 2.789 159 V HA 0.848 4.968 4.120 0.000 0.000 0.311 159 V C -0.291 175.761 176.094 -0.070 0.000 1.073 159 V CA -0.866 61.376 62.300 -0.097 0.000 0.921 159 V CB 2.058 33.836 31.823 -0.076 0.000 1.009 159 V HN 1.027 nan 8.190 nan 0.000 0.426 160 S N 2.255 117.858 115.700 -0.162 0.000 2.607 160 S HA 0.816 5.286 4.470 0.000 0.000 0.273 160 S C -1.999 172.472 174.600 -0.215 0.000 1.148 160 S CA -0.768 57.394 58.200 -0.063 0.000 0.833 160 S CB 1.830 65.021 63.200 -0.016 0.000 1.130 160 S HN 0.546 nan 8.310 nan 0.000 0.470 161 W N 0.714 122.025 121.300 0.018 0.000 2.689 161 W HA 0.560 5.220 4.660 0.000 0.000 0.340 161 W C 0.027 176.569 176.519 0.039 0.000 1.060 161 W CA -0.138 57.232 57.345 0.042 0.000 1.218 161 W CB 0.849 30.343 29.460 0.058 0.000 1.410 161 W HN 0.943 nan 8.180 nan 0.000 0.528 162 N N 1.655 120.530 118.700 0.293 0.000 2.698 162 N HA -0.252 4.488 4.740 0.000 0.000 0.258 162 N C 0.126 175.682 175.510 0.078 0.000 0.978 162 N CA 1.529 54.671 53.050 0.153 0.000 0.777 162 N CB -0.999 37.571 38.487 0.139 0.000 0.907 162 N HN 0.500 nan 8.380 nan 0.000 0.543 163 S N -1.882 113.842 115.700 0.040 0.000 3.521 163 S HA -0.173 4.297 4.470 0.000 0.000 0.362 163 S C 1.450 176.066 174.600 0.027 0.000 1.044 163 S CA 1.634 59.841 58.200 0.013 0.000 1.091 163 S CB -1.578 61.622 63.200 0.001 0.000 0.908 163 S HN 1.389 nan 8.310 nan 0.000 0.473 164 G N -0.633 108.199 108.800 0.055 0.000 2.175 164 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 164 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 164 G C 0.582 175.516 174.900 0.057 0.000 0.982 164 G CA 0.594 45.727 45.100 0.055 0.000 0.641 164 G HN 1.739 nan 8.290 nan 0.000 0.527 165 A N -0.869 121.987 122.820 0.060 0.000 2.278 165 A HA 0.703 5.023 4.320 0.000 0.000 0.212 165 A C 0.571 178.192 177.584 0.062 0.000 1.213 165 A CA 1.251 53.316 52.037 0.047 0.000 0.840 165 A CB 0.153 19.170 19.000 0.029 0.000 0.866 165 A HN 1.371 nan 8.150 nan 0.000 0.489 166 L N -0.635 120.647 121.223 0.099 0.000 2.476 166 L HA 0.551 4.891 4.340 0.000 0.000 0.269 166 L C 0.554 177.481 176.870 0.095 0.000 0.965 166 L CA 0.639 55.539 54.840 0.101 0.000 0.845 166 L CB 1.973 44.127 42.059 0.158 0.000 1.259 166 L HN 0.235 nan 8.230 nan 0.000 0.403 167 T N -0.961 113.613 114.554 0.032 0.000 3.250 167 T HA 0.162 4.512 4.350 0.000 0.000 0.265 167 T C 0.730 175.393 174.700 -0.062 0.000 0.973 167 T CA 0.588 62.692 62.100 0.007 0.000 1.040 167 T CB -0.254 68.620 68.868 0.011 0.000 1.167 167 T HN 0.581 nan 8.240 nan 0.000 0.471 168 S N 1.238 116.902 115.700 -0.060 0.000 2.593 168 S HA 0.376 4.846 4.470 0.000 0.000 0.300 168 S C 1.656 176.162 174.600 -0.156 0.000 1.267 168 S CA 0.977 59.123 58.200 -0.090 0.000 1.065 168 S CB -0.733 62.433 63.200 -0.057 0.000 0.807 168 S HN 1.823 nan 8.310 nan 0.000 0.499 169 G N 2.662 111.333 108.800 -0.214 0.000 2.148 169 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 169 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 169 G C 0.069 174.680 174.900 -0.481 0.000 0.981 169 G CA 0.139 45.060 45.100 -0.298 0.000 0.670 169 G HN 1.109 nan 8.290 nan 0.000 0.528 170 V N 2.400 122.029 119.914 -0.475 0.000 2.439 170 V HA 0.535 4.655 4.120 0.000 0.000 0.282 170 V C -0.033 175.739 176.094 -0.536 0.000 1.039 170 V CA -0.720 61.323 62.300 -0.428 0.000 0.913 170 V CB 1.427 33.134 31.823 -0.192 0.000 0.983 170 V HN 0.354 nan 8.190 nan 0.000 0.460 171 H N 2.463 121.458 119.070 -0.125 0.000 2.860 171 H HA 0.334 4.890 4.556 0.000 0.000 0.312 171 H C -0.274 174.915 175.328 -0.230 0.000 0.995 171 H CA -0.478 55.419 56.048 -0.252 0.000 1.311 171 H CB 1.567 31.070 29.762 -0.431 0.000 1.478 171 H HN 0.511 nan 8.280 nan 0.000 0.508 172 T N 4.739 119.278 114.554 -0.025 0.000 2.728 172 T HA 0.232 4.582 4.350 0.000 0.000 0.296 172 T C 0.525 175.206 174.700 -0.030 0.000 0.940 172 T CA -0.338 61.797 62.100 0.057 0.000 1.013 172 T CB 0.052 68.982 68.868 0.103 0.000 0.912 172 T HN 0.184 nan 8.240 nan 0.000 0.484 173 F N 3.786 123.817 119.950 0.136 0.000 2.389 173 F HA 0.343 4.870 4.527 0.000 0.000 0.337 173 F C -1.586 174.272 175.800 0.096 0.000 1.112 173 F CA -2.331 55.732 58.000 0.105 0.000 1.192 173 F CB 0.218 39.277 39.000 0.099 0.000 1.185 173 F HN 0.352 nan 8.300 nan 0.000 0.552 174 P HA 0.077 nan 4.420 nan 0.000 0.264 174 P C -0.781 176.641 177.300 0.203 0.000 1.193 174 P CA -0.144 63.068 63.100 0.187 0.000 0.763 174 P CB 0.300 32.092 31.700 0.155 0.000 0.810 175 A N 3.382 126.305 122.820 0.173 0.000 2.547 175 A HA 0.205 4.525 4.320 0.000 0.000 0.233 175 A C 0.033 177.734 177.584 0.196 0.000 1.067 175 A CA 0.163 52.315 52.037 0.191 0.000 0.763 175 A CB 0.072 19.154 19.000 0.137 0.000 1.007 175 A HN 0.444 nan 8.150 nan 0.000 0.506 176 V N 3.808 123.845 119.914 0.206 0.000 2.540 176 V HA 0.358 4.478 4.120 0.000 0.000 0.302 176 V C -0.369 175.819 176.094 0.157 0.000 1.035 176 V CA -0.864 61.534 62.300 0.162 0.000 0.873 176 V CB 1.645 33.519 31.823 0.084 0.000 0.992 176 V HN 0.846 nan 8.190 nan 0.000 0.428 177 L N 6.813 128.099 121.223 0.104 0.000 2.342 177 L HA 0.408 4.748 4.340 0.000 0.000 0.285 177 L C 0.327 177.122 176.870 -0.126 0.000 1.095 177 L CA 0.129 54.883 54.840 -0.144 0.000 0.843 177 L CB 0.933 42.897 42.059 -0.158 0.000 1.201 177 L HN 0.800 nan 8.230 nan 0.000 0.445 178 Q N 1.912 121.619 119.800 -0.154 0.000 2.394 178 Q HA 0.016 4.356 4.340 0.000 0.000 0.248 178 Q C 1.253 177.184 176.000 -0.115 0.000 0.992 178 Q CA 0.214 55.955 55.803 -0.103 0.000 0.888 178 Q CB 0.875 29.561 28.738 -0.086 0.000 1.257 178 Q HN 0.763 nan 8.270 nan 0.000 0.462 179 S N -0.415 115.237 115.700 -0.079 0.000 2.653 179 S HA -0.104 4.366 4.470 0.000 0.000 0.233 179 S C 1.378 175.927 174.600 -0.085 0.000 0.970 179 S CA 0.820 58.975 58.200 -0.075 0.000 0.947 179 S CB -0.238 62.932 63.200 -0.051 0.000 0.771 179 S HN 0.636 nan 8.310 nan 0.000 0.538 180 S N -0.309 115.330 115.700 -0.101 0.000 2.524 180 S HA 0.452 4.922 4.470 0.000 0.000 0.216 180 S C 1.662 176.166 174.600 -0.160 0.000 0.987 180 S CA 0.587 58.722 58.200 -0.107 0.000 0.909 180 S CB -0.452 62.696 63.200 -0.087 0.000 0.781 180 S HN 1.450 nan 8.310 nan 0.000 0.521 181 G N 0.348 109.025 108.800 -0.205 0.000 2.213 181 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 181 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 181 G C -0.273 174.383 174.900 -0.408 0.000 0.991 181 G CA 0.129 45.048 45.100 -0.301 0.000 0.629 181 G HN 0.435 nan 8.290 nan 0.000 0.517 182 L N 0.783 121.825 121.223 -0.302 0.000 2.343 182 L HA 0.693 5.033 4.340 0.000 0.000 0.275 182 L C 0.554 177.225 176.870 -0.332 0.000 1.056 182 L CA -1.832 52.863 54.840 -0.243 0.000 0.804 182 L CB 0.373 42.362 42.059 -0.117 0.000 1.203 182 L HN 0.139 nan 8.230 nan 0.000 0.440 183 Y N 0.541 120.693 120.300 -0.247 0.000 2.326 183 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 183 Y C 0.862 176.460 175.900 -0.502 0.000 1.240 183 Y CA 0.335 58.148 58.100 -0.478 0.000 1.365 183 Y CB 1.287 39.216 38.460 -0.885 0.000 1.289 183 Y HN 0.574 nan 8.280 nan 0.000 0.548 184 S N 2.142 117.812 115.700 -0.049 0.000 2.541 184 S HA 0.834 5.304 4.470 0.000 0.000 0.271 184 S C -1.773 172.942 174.600 0.192 0.000 1.133 184 S CA -0.656 57.597 58.200 0.088 0.000 0.876 184 S CB 0.680 63.926 63.200 0.076 0.000 1.105 184 S HN 0.573 nan 8.310 nan 0.000 0.470 185 L N 0.793 122.175 121.223 0.266 0.000 2.600 185 L HA 0.986 5.326 4.340 0.000 0.000 0.257 185 L C -1.023 175.983 176.870 0.227 0.000 1.048 185 L CA -0.635 54.354 54.840 0.248 0.000 0.869 185 L CB 1.481 43.715 42.059 0.292 0.000 1.482 185 L HN 0.571 nan 8.230 nan 0.000 0.408 186 S N -0.604 115.251 115.700 0.259 0.000 2.547 186 S HA 0.826 5.296 4.470 0.000 0.000 0.281 186 S C -0.727 174.126 174.600 0.422 0.000 1.118 186 S CA -0.531 57.836 58.200 0.280 0.000 0.947 186 S CB 1.459 64.778 63.200 0.198 0.000 1.053 186 S HN 0.970 nan 8.310 nan 0.000 0.482 187 S N 1.250 117.178 115.700 0.380 0.000 2.472 187 S HA 0.799 5.269 4.470 0.000 0.000 0.303 187 S C -0.926 174.003 174.600 0.548 0.000 1.099 187 S CA -0.543 57.929 58.200 0.454 0.000 1.077 187 S CB 1.117 64.570 63.200 0.422 0.000 1.031 187 S HN 0.846 nan 8.310 nan 0.000 0.487 188 V N 4.660 124.808 119.914 0.390 0.000 3.007 188 V HA 0.877 4.997 4.120 0.000 0.000 0.311 188 V C -1.079 174.925 176.094 -0.150 0.000 1.120 188 V CA -0.416 61.994 62.300 0.183 0.000 0.980 188 V CB 2.240 34.245 31.823 0.303 0.000 1.033 188 V HN 0.752 nan 8.190 nan 0.000 0.429 189 V N 3.902 123.597 119.914 -0.365 0.000 2.932 189 V HA 0.732 4.852 4.120 0.000 0.000 0.307 189 V C -0.415 175.476 176.094 -0.338 0.000 1.147 189 V CA -0.126 61.880 62.300 -0.490 0.000 0.951 189 V CB 2.965 34.252 31.823 -0.894 0.000 1.031 189 V HN 1.051 nan 8.190 nan 0.000 0.426 190 T N 4.007 118.412 114.554 -0.249 0.000 2.829 190 T HA 0.768 5.118 4.350 0.000 0.000 0.282 190 T C -0.369 174.210 174.700 -0.202 0.000 0.990 190 T CA -0.453 61.538 62.100 -0.180 0.000 1.028 190 T CB 1.359 70.171 68.868 -0.092 0.000 0.951 190 T HN 1.271 nan 8.240 nan 0.000 0.460 191 V N -0.903 118.895 119.914 -0.194 0.000 3.040 191 V HA 0.796 4.916 4.120 0.000 0.000 0.312 191 V C -2.960 173.085 176.094 -0.080 0.000 1.115 191 V CA -3.350 58.856 62.300 -0.157 0.000 0.998 191 V CB 1.789 33.450 31.823 -0.270 0.000 1.042 191 V HN 0.670 nan 8.190 nan 0.000 0.433 192 P HA 0.160 nan 4.420 nan 0.000 0.267 192 P C 0.581 177.880 177.300 -0.002 0.000 1.209 192 P CA 0.344 63.438 63.100 -0.009 0.000 0.763 192 P CB 1.249 32.956 31.700 0.012 0.000 0.816 193 S N 1.795 117.491 115.700 -0.007 0.000 2.507 193 S HA -0.079 4.391 4.470 0.000 0.000 0.235 193 S C 1.679 176.290 174.600 0.018 0.000 0.988 193 S CA 1.244 59.444 58.200 -0.000 0.000 0.944 193 S CB -0.360 62.836 63.200 -0.006 0.000 0.762 193 S HN 0.600 nan 8.310 nan 0.000 0.526 194 S N 0.896 116.609 115.700 0.021 0.000 2.446 194 S HA 0.002 4.472 4.470 0.000 0.000 0.225 194 S C 1.717 176.342 174.600 0.042 0.000 1.016 194 S CA 0.638 58.854 58.200 0.026 0.000 0.943 194 S CB -0.172 63.040 63.200 0.019 0.000 0.786 194 S HN 0.549 nan 8.310 nan 0.000 0.508 195 S N 1.153 116.889 115.700 0.060 0.000 2.556 195 S HA 0.301 4.771 4.470 0.000 0.000 0.216 195 S C 0.353 175.050 174.600 0.162 0.000 0.970 195 S CA -0.824 57.431 58.200 0.091 0.000 0.912 195 S CB -0.653 62.605 63.200 0.097 0.000 0.790 195 S HN 0.592 nan 8.310 nan 0.000 0.504 196 L N -0.058 121.254 121.223 0.148 0.000 2.307 196 L HA 0.780 5.120 4.340 0.000 0.000 0.282 196 L C 0.909 177.853 176.870 0.123 0.000 1.051 196 L CA 0.602 55.559 54.840 0.195 0.000 0.804 196 L CB 0.811 42.929 42.059 0.099 0.000 1.197 196 L HN 0.327 nan 8.230 nan 0.000 0.431 197 G N 2.185 111.064 108.800 0.132 0.000 2.162 197 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 197 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 197 G C 0.498 175.431 174.900 0.056 0.000 0.976 197 G CA 0.621 45.769 45.100 0.081 0.000 0.655 197 G HN 1.065 nan 8.290 nan 0.000 0.533 198 T N -3.693 110.896 114.554 0.058 0.000 3.130 198 T HA 0.510 4.860 4.350 0.000 0.000 0.288 198 T C 0.241 174.937 174.700 -0.006 0.000 0.936 198 T CA 0.325 62.441 62.100 0.026 0.000 0.897 198 T CB 1.059 69.943 68.868 0.026 0.000 1.178 198 T HN 0.345 nan 8.240 nan 0.000 0.543 199 Q N 2.452 122.239 119.800 -0.021 0.000 2.284 199 Q HA 0.390 4.730 4.340 0.000 0.000 0.269 199 Q C -1.111 174.701 176.000 -0.313 0.000 1.026 199 Q CA -0.166 55.530 55.803 -0.178 0.000 0.831 199 Q CB 2.729 31.317 28.738 -0.250 0.000 1.322 199 Q HN 0.459 nan 8.270 nan 0.000 0.419 200 T N 0.496 114.872 114.554 -0.297 0.000 2.856 200 T HA 0.561 4.911 4.350 0.000 0.000 0.292 200 T C -0.657 173.842 174.700 -0.335 0.000 0.980 200 T CA -0.053 61.935 62.100 -0.187 0.000 1.091 200 T CB 0.204 69.033 68.868 -0.065 0.000 0.936 200 T HN 0.350 nan 8.240 nan 0.000 0.503 201 Y N 3.786 124.156 120.300 0.117 0.000 2.388 201 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 201 Y C 0.193 176.238 175.900 0.241 0.000 0.963 201 Y CA -1.474 56.750 58.100 0.207 0.000 1.240 201 Y CB 0.888 39.482 38.460 0.223 0.000 1.118 201 Y HN 0.776 nan 8.280 nan 0.000 0.484 202 I N 1.341 122.090 120.570 0.300 0.000 2.378 202 I HA 0.664 4.834 4.170 0.000 0.000 0.291 202 I C -0.083 176.003 176.117 -0.052 0.000 0.992 202 I CA -0.994 60.376 61.300 0.116 0.000 1.154 202 I CB 0.930 38.949 38.000 0.032 0.000 1.315 202 I HN 0.565 nan 8.210 nan 0.000 0.448 203 c N 3.428 121.764 118.600 -0.439 0.000 2.388 203 c HA 0.615 5.185 4.570 0.000 0.000 0.362 203 c C -0.096 173.695 174.090 -0.498 0.000 1.266 203 c CA -0.552 55.186 56.329 -0.986 0.000 2.028 203 c CB -0.327 41.182 42.510 -1.668 0.000 2.440 203 c HN 0.900 nan 8.230 nan 0.000 0.547 204 N N 2.300 120.742 118.700 -0.430 0.000 2.621 204 N HA 0.480 5.220 4.740 0.000 0.000 0.237 204 N C -0.872 174.506 175.510 -0.220 0.000 0.997 204 N CA -0.448 52.456 53.050 -0.243 0.000 0.918 204 N CB 1.460 39.855 38.487 -0.155 0.000 1.122 204 N HN 0.636 nan 8.380 nan 0.000 0.510 205 V N 1.924 121.717 119.914 -0.202 0.000 2.498 205 V HA 0.277 4.397 4.120 0.000 0.000 0.279 205 V C 0.098 176.117 176.094 -0.125 0.000 1.048 205 V CA -0.522 61.675 62.300 -0.171 0.000 0.967 205 V CB 0.858 32.576 31.823 -0.175 0.000 0.988 205 V HN 0.683 nan 8.190 nan 0.000 0.473 206 N N 1.995 120.629 118.700 -0.110 0.000 2.314 206 N HA 0.364 5.104 4.740 0.000 0.000 0.294 206 N C -1.440 174.039 175.510 -0.052 0.000 1.029 206 N CA -0.521 52.483 53.050 -0.076 0.000 0.845 206 N CB 1.989 40.434 38.487 -0.070 0.000 1.321 206 N HN 0.818 nan 8.380 nan 0.000 0.481 207 H N 2.379 121.354 119.070 -0.159 0.000 2.791 207 H HA 0.246 4.802 4.556 0.000 0.000 0.272 207 H C 0.672 175.939 175.328 -0.101 0.000 1.188 207 H CA -0.366 55.578 56.048 -0.174 0.000 1.436 207 H CB 0.460 30.098 29.762 -0.207 0.000 1.467 207 H HN 0.412 nan 8.280 nan 0.000 0.500 208 K N 3.412 123.648 120.400 -0.274 0.000 2.032 208 K HA -0.051 4.269 4.320 0.000 0.000 0.209 208 K C -0.962 175.443 176.600 -0.325 0.000 1.048 208 K CA 1.338 57.486 56.287 -0.232 0.000 0.927 208 K CB -0.742 31.669 32.500 -0.149 0.000 0.712 208 K HN 0.489 nan 8.250 nan 0.000 0.441 209 P HA -0.134 nan 4.420 nan 0.000 0.217 209 P C 1.016 178.137 177.300 -0.298 0.000 1.148 209 P CA 1.592 64.457 63.100 -0.392 0.000 0.828 209 P CB 0.024 31.461 31.700 -0.438 0.000 0.783 210 S N -2.990 112.476 115.700 -0.390 0.000 2.554 210 S HA 0.178 4.648 4.470 0.000 0.000 0.226 210 S C 0.746 175.324 174.600 -0.038 0.000 0.980 210 S CA -0.060 58.104 58.200 -0.060 0.000 0.939 210 S CB -1.108 62.213 63.200 0.202 0.000 0.832 210 S HN 0.012 nan 8.310 nan 0.000 0.486 211 N N 1.061 119.704 118.700 -0.095 0.000 2.721 211 N HA -0.153 4.587 4.740 0.000 0.000 0.249 211 N C -1.120 174.375 175.510 -0.025 0.000 1.072 211 N CA 1.202 54.218 53.050 -0.057 0.000 0.710 211 N CB -1.780 36.684 38.487 -0.037 0.000 0.993 211 N HN 0.535 nan 8.380 nan 0.000 0.547 212 T N 1.137 115.687 114.554 -0.007 0.000 2.771 212 T HA 0.312 4.662 4.350 0.000 0.000 0.281 212 T C -0.081 174.611 174.700 -0.013 0.000 0.982 212 T CA -0.556 61.553 62.100 0.014 0.000 0.978 212 T CB 1.645 70.555 68.868 0.070 0.000 0.930 212 T HN 0.171 nan 8.240 nan 0.000 0.447 213 K N 3.804 124.185 120.400 -0.031 0.000 2.604 213 K HA 0.515 4.835 4.320 0.000 0.000 0.247 213 K C -1.542 175.023 176.600 -0.058 0.000 0.956 213 K CA -0.484 55.774 56.287 -0.049 0.000 0.896 213 K CB 1.191 33.663 32.500 -0.046 0.000 1.131 213 K HN 0.374 nan 8.250 nan 0.000 0.440 214 V N 3.687 123.554 119.914 -0.080 0.000 2.459 214 V HA 0.321 4.441 4.120 0.000 0.000 0.295 214 V C -0.514 175.516 176.094 -0.107 0.000 1.029 214 V CA -0.815 61.431 62.300 -0.090 0.000 0.874 214 V CB 1.776 33.534 31.823 -0.109 0.000 0.985 214 V HN 0.699 nan 8.190 nan 0.000 0.438 215 D N 3.557 123.904 120.400 -0.090 0.000 2.192 215 D HA 0.549 5.189 4.640 0.000 0.000 0.246 215 D C -0.463 175.788 176.300 -0.082 0.000 1.042 215 D CA -0.536 53.406 54.000 -0.097 0.000 0.847 215 D CB 2.482 43.240 40.800 -0.070 0.000 1.186 215 D HN 0.361 nan 8.370 nan 0.000 0.461 216 K N 1.080 121.422 120.400 -0.096 0.000 2.471 216 K HA 0.257 4.577 4.320 0.000 0.000 0.252 216 K C -0.829 175.776 176.600 0.009 0.000 0.938 216 K CA -0.740 55.518 56.287 -0.048 0.000 0.796 216 K CB 1.661 34.124 32.500 -0.063 0.000 1.161 216 K HN 0.035 nan 8.250 nan 0.000 0.425 217 K N 3.399 123.827 120.400 0.046 0.000 2.292 217 K HA 0.215 4.535 4.320 0.000 0.000 0.290 217 K C -1.026 175.654 176.600 0.134 0.000 1.083 217 K CA -0.477 55.867 56.287 0.094 0.000 0.918 217 K CB 0.468 33.010 32.500 0.070 0.000 1.089 217 K HN 0.310 nan 8.250 nan 0.000 0.473 218 V N 5.918 125.957 119.914 0.210 0.000 2.408 218 V HA 0.202 4.322 4.120 0.000 0.000 0.267 218 V C 0.079 176.291 176.094 0.198 0.000 1.047 218 V CA -0.347 62.084 62.300 0.220 0.000 0.937 218 V CB 0.410 32.418 31.823 0.309 0.000 0.999 218 V HN 0.868 nan 8.190 nan 0.000 0.472 219 E N 5.442 125.726 120.200 0.141 0.000 2.416 219 E HA 0.690 5.040 4.350 0.000 0.000 0.273 219 E C -3.030 173.622 176.600 0.085 0.000 0.935 219 E CA -2.372 54.098 56.400 0.117 0.000 0.784 219 E CB 2.008 31.768 29.700 0.100 0.000 1.301 219 E HN 0.357 nan 8.360 nan 0.000 0.454 220 P HA 0.060 nan 4.420 nan 0.000 0.271 220 P C -0.494 176.833 177.300 0.045 0.000 1.244 220 P CA -0.395 62.735 63.100 0.050 0.000 0.793 220 P CB 0.520 32.245 31.700 0.042 0.000 0.984 221 K N 0.043 120.464 120.400 0.036 0.000 2.362 221 K HA 0.268 4.588 4.320 0.000 0.000 0.245 221 K C 1.368 177.983 176.600 0.026 0.000 1.040 221 K CA -0.235 56.070 56.287 0.031 0.000 0.961 221 K CB 0.519 33.034 32.500 0.025 0.000 1.252 221 K HN 0.263 nan 8.250 nan 0.000 0.503 222 S N -0.426 115.287 115.700 0.021 0.000 2.377 222 S HA -0.032 4.438 4.470 0.000 0.000 0.223 222 S C 0.852 175.460 174.600 0.015 0.000 1.030 222 S CA 0.168 58.379 58.200 0.018 0.000 0.970 222 S CB 0.060 63.270 63.200 0.016 0.000 0.830 222 S HN 0.559 nan 8.310 nan 0.000 0.473 223 C N 0.000 119.307 119.300 0.012 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.024 59.018 0.009 0.000 1.963 223 C CB 0.000 27.744 27.740 0.007 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568