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 2chc_1_C DATA FIRST_RESID 7 DATA SEQUENCE QWIEILRIQA LCARYCLTIN TQDGEGWAGC FTEDGAFEFD GWVIRGRPAL DATA SEQUENCE REYADAHARV VRGRHLTTDL LYEVDGDVAT GRSASVVTLA TAAGYKILGS DATA SEQUENCE GEYQDRLIKQ DGQWRIAYRR LRNDRLVSDP SVAVNVADAD VAAVVGHLLA DATA SEQUENCE AARRLGTQM 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.033 176.000 0.055 0.000 1.003 7 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 7 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 8 W N 1.417 122.723 121.300 0.009 0.000 2.363 8 W HA 0.020 4.680 4.660 -0.000 0.000 0.296 8 W C 1.292 177.808 176.519 -0.005 0.000 1.212 8 W CA 1.445 58.788 57.345 -0.003 0.000 1.260 8 W CB -0.572 28.888 29.460 0.001 0.000 1.131 8 W HN 0.309 nan 8.180 nan 0.000 0.530 9 I N 1.830 121.881 120.570 -0.864 0.000 2.315 9 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 9 I C 2.540 178.471 176.117 -0.310 0.000 1.117 9 I CA 1.494 62.316 61.300 -0.797 0.000 1.404 9 I CB -1.171 36.298 38.000 -0.884 0.000 1.071 9 I HN -0.006 nan 8.210 nan 0.000 0.419 10 E N 0.698 120.787 120.200 -0.185 0.000 2.077 10 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 10 E C 2.326 178.769 176.600 -0.262 0.000 0.989 10 E CA 0.924 57.275 56.400 -0.081 0.000 0.800 10 E CB -0.148 29.581 29.700 0.048 0.000 0.746 10 E HN 0.377 nan 8.360 nan 0.000 0.452 11 I N 1.100 121.560 120.570 -0.183 0.000 2.208 11 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 11 I C 2.516 178.538 176.117 -0.158 0.000 1.097 11 I CA 1.055 62.253 61.300 -0.170 0.000 1.363 11 I CB -0.904 37.080 38.000 -0.027 0.000 1.051 11 I HN 0.107 nan 8.210 nan 0.000 0.413 12 L N -0.100 121.066 121.223 -0.095 0.000 2.093 12 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 12 L C 2.780 179.586 176.870 -0.108 0.000 1.085 12 L CA 1.041 55.842 54.840 -0.064 0.000 0.755 12 L CB -0.464 41.590 42.059 -0.008 0.000 0.904 12 L HN 0.171 nan 8.230 nan 0.000 0.435 13 R N 0.059 120.482 120.500 -0.128 0.000 2.081 13 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 13 R C 2.252 178.447 176.300 -0.175 0.000 1.131 13 R CA 1.361 57.414 56.100 -0.077 0.000 0.960 13 R CB -0.362 29.983 30.300 0.076 0.000 0.856 13 R HN 0.317 nan 8.270 nan 0.000 0.436 14 I N 0.939 121.271 120.570 -0.398 0.000 2.252 14 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 14 I C 2.363 178.239 176.117 -0.402 0.000 1.102 14 I CA 1.338 62.313 61.300 -0.541 0.000 1.385 14 I CB -0.250 37.244 38.000 -0.844 0.000 1.064 14 I HN 0.235 nan 8.210 nan 0.000 0.414 15 Q N 0.582 120.211 119.800 -0.285 0.000 2.096 15 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 15 Q C 2.464 178.394 176.000 -0.118 0.000 0.982 15 Q CA 1.849 57.549 55.803 -0.171 0.000 0.850 15 Q CB -0.331 28.353 28.738 -0.090 0.000 0.901 15 Q HN 0.599 nan 8.270 nan 0.000 0.422 16 A N 0.858 123.618 122.820 -0.100 0.000 1.930 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 16 A C 2.049 179.595 177.584 -0.063 0.000 1.175 16 A CA 1.131 53.133 52.037 -0.058 0.000 0.627 16 A CB -0.548 18.429 19.000 -0.039 0.000 0.815 16 A HN 0.353 nan 8.150 nan 0.000 0.443 17 L N -0.288 120.874 121.223 -0.101 0.000 2.046 17 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 17 L C 2.407 179.203 176.870 -0.123 0.000 1.077 17 L CA 2.200 56.974 54.840 -0.109 0.000 0.747 17 L CB -0.948 41.027 42.059 -0.141 0.000 0.896 17 L HN 0.430 nan 8.230 nan 0.000 0.432 18 C N -0.296 118.902 119.300 -0.170 0.000 2.425 18 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 18 C C 3.013 177.996 174.990 -0.011 0.000 1.280 18 C CA 0.642 59.570 59.018 -0.150 0.000 1.744 18 C CB -1.596 26.051 27.740 -0.155 0.000 1.989 18 C HN 0.736 nan 8.230 nan 0.000 0.491 19 A N 0.258 123.076 122.820 -0.004 0.000 1.902 19 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 19 A C 2.254 179.874 177.584 0.061 0.000 1.181 19 A CA 1.767 53.828 52.037 0.040 0.000 0.623 19 A CB -0.602 18.409 19.000 0.019 0.000 0.818 19 A HN 0.650 nan 8.150 nan 0.000 0.443 20 R N -2.073 118.449 120.500 0.036 0.000 2.092 20 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 20 R C 2.022 178.371 176.300 0.082 0.000 1.119 20 R CA 1.576 57.700 56.100 0.040 0.000 0.970 20 R CB -0.467 29.837 30.300 0.006 0.000 0.864 20 R HN 0.654 nan 8.270 nan 0.000 0.440 21 Y N 0.264 120.520 120.300 -0.073 0.000 2.114 21 Y HA -0.372 4.178 4.550 -0.000 0.000 0.282 21 Y C 2.272 178.220 175.900 0.081 0.000 1.165 21 Y CA 1.984 60.056 58.100 -0.048 0.000 1.148 21 Y CB -0.336 38.002 38.460 -0.204 0.000 0.972 21 Y HN 0.144 nan 8.280 nan 0.000 0.504 22 C N 0.047 119.531 119.300 0.307 0.000 2.466 22 C HA -0.113 4.347 4.460 -0.000 0.000 0.278 22 C C 2.710 177.752 174.990 0.087 0.000 1.288 22 C CA 0.972 60.114 59.018 0.208 0.000 1.722 22 C CB -1.348 26.544 27.740 0.254 0.000 2.017 22 C HN 0.598 nan 8.230 nan 0.000 0.488 23 L N 1.245 122.517 121.223 0.082 0.000 2.156 23 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 23 L C 2.869 179.753 176.870 0.023 0.000 1.095 23 L CA 1.925 56.795 54.840 0.050 0.000 0.770 23 L CB -0.914 41.172 42.059 0.046 0.000 0.914 23 L HN 0.560 nan 8.230 nan 0.000 0.439 24 T N -1.713 112.857 114.554 0.027 0.000 2.701 24 T HA -0.208 4.142 4.350 -0.000 0.000 0.263 24 T C 1.823 176.486 174.700 -0.060 0.000 1.040 24 T CA 1.069 63.181 62.100 0.020 0.000 1.147 24 T CB -0.514 68.403 68.868 0.082 0.000 0.865 24 T HN 0.111 nan 8.240 nan 0.000 0.426 25 I N 2.868 123.328 120.570 -0.184 0.000 2.315 25 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 25 I C 1.896 177.871 176.117 -0.237 0.000 1.117 25 I CA 1.238 62.243 61.300 -0.490 0.000 1.404 25 I CB -0.617 36.722 38.000 -1.101 0.000 1.071 25 I HN 0.309 nan 8.210 nan 0.000 0.419 26 N N -0.949 117.697 118.700 -0.091 0.000 2.512 26 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 26 N C 0.785 176.306 175.510 0.019 0.000 1.073 26 N CA 1.117 54.189 53.050 0.037 0.000 0.911 26 N CB -0.041 38.506 38.487 0.101 0.000 0.964 26 N HN 0.499 nan 8.380 nan 0.000 0.447 27 T N -2.636 111.912 114.554 -0.009 0.000 3.174 27 T HA 0.187 4.537 4.350 -0.000 0.000 0.269 27 T C 0.145 174.832 174.700 -0.021 0.000 1.017 27 T CA -0.374 61.722 62.100 -0.006 0.000 0.899 27 T CB 0.355 69.224 68.868 0.001 0.000 1.077 27 T HN -0.099 nan 8.240 nan 0.000 0.552 28 Q N 0.776 120.550 119.800 -0.044 0.000 2.481 28 Q HA -0.157 4.183 4.340 -0.000 0.000 0.272 28 Q C -0.379 175.592 176.000 -0.048 0.000 1.157 28 Q CA 1.128 56.898 55.803 -0.056 0.000 0.935 28 Q CB -2.156 26.559 28.738 -0.038 0.000 1.338 28 Q HN 0.653 nan 8.270 nan 0.000 0.494 29 D N -0.759 119.617 120.400 -0.040 0.000 2.563 29 D HA 0.365 5.005 4.640 -0.000 0.000 0.222 29 D C 1.346 177.658 176.300 0.021 0.000 1.145 29 D CA 0.536 54.532 54.000 -0.006 0.000 1.001 29 D CB -0.081 40.724 40.800 0.009 0.000 1.049 29 D HN 0.263 nan 8.370 nan 0.000 0.515 30 G N 2.225 111.030 108.800 0.008 0.000 2.422 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 30 G C 1.267 176.240 174.900 0.123 0.000 1.146 30 G CA 0.551 45.686 45.100 0.057 0.000 0.769 30 G HN 0.524 nan 8.290 nan 0.000 0.547 31 E N 0.162 120.406 120.200 0.072 0.000 2.058 31 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 31 E C 2.663 179.308 176.600 0.075 0.000 0.997 31 E CA 1.232 57.671 56.400 0.065 0.000 0.801 31 E CB -0.559 29.163 29.700 0.036 0.000 0.746 31 E HN 0.296 nan 8.360 nan 0.000 0.450 32 G N 0.073 108.916 108.800 0.071 0.000 2.422 32 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 32 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 32 G C 1.175 176.129 174.900 0.090 0.000 1.146 32 G CA 0.729 45.865 45.100 0.061 0.000 0.769 32 G HN 0.447 nan 8.290 nan 0.000 0.547 33 W N 1.661 122.919 121.300 -0.070 0.000 2.378 33 W HA 0.092 4.752 4.660 -0.000 0.000 0.313 33 W C 2.806 179.361 176.519 0.059 0.000 1.197 33 W CA 2.164 59.447 57.345 -0.104 0.000 1.304 33 W CB -0.408 28.924 29.460 -0.214 0.000 1.148 33 W HN 0.237 nan 8.180 nan 0.000 0.494 34 A N 0.426 123.344 122.820 0.164 0.000 1.978 34 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 34 A C 2.156 179.776 177.584 0.060 0.000 1.170 34 A CA 1.902 53.966 52.037 0.045 0.000 0.636 34 A CB -1.684 17.360 19.000 0.074 0.000 0.810 34 A HN 0.436 nan 8.150 nan 0.000 0.448 35 G N -1.654 107.169 108.800 0.038 0.000 2.625 35 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 35 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 35 G C 1.202 176.088 174.900 -0.024 0.000 1.132 35 G CA 1.088 46.197 45.100 0.015 0.000 0.782 35 G HN 0.535 nan 8.290 nan 0.000 0.538 36 C N -0.289 118.958 119.300 -0.088 0.000 2.539 36 C HA 0.371 4.831 4.460 -0.000 0.000 0.268 36 C C 0.747 175.549 174.990 -0.313 0.000 1.395 36 C CA -0.705 58.176 59.018 -0.228 0.000 1.757 36 C CB -1.178 26.334 27.740 -0.380 0.000 1.851 36 C HN 0.270 nan 8.230 nan 0.000 0.545 37 F N 1.169 120.990 119.950 -0.215 0.000 2.440 37 F HA 0.379 4.906 4.527 -0.000 0.000 0.328 37 F C 1.303 177.048 175.800 -0.091 0.000 1.070 37 F CA -0.627 57.277 58.000 -0.161 0.000 1.011 37 F CB 0.566 39.438 39.000 -0.213 0.000 1.226 37 F HN -0.049 nan 8.300 nan 0.000 0.491 38 T N -1.927 112.714 114.554 0.145 0.000 2.795 38 T HA 0.016 4.366 4.350 -0.000 0.000 0.314 38 T C 1.021 175.767 174.700 0.077 0.000 1.069 38 T CA -0.437 61.713 62.100 0.083 0.000 1.071 38 T CB 0.831 69.743 68.868 0.073 0.000 0.988 38 T HN 0.703 nan 8.240 nan 0.000 0.543 39 E N 1.095 121.319 120.200 0.040 0.000 2.118 39 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 39 E C 1.862 178.474 176.600 0.021 0.000 0.992 39 E CA 2.168 58.583 56.400 0.025 0.000 0.804 39 E CB -0.776 28.932 29.700 0.015 0.000 0.741 39 E HN 0.938 nan 8.360 nan 0.000 0.458 40 D N -0.417 120.002 120.400 0.032 0.000 2.525 40 D HA 0.380 5.020 4.640 -0.000 0.000 0.229 40 D C 0.613 176.939 176.300 0.044 0.000 1.202 40 D CA 0.307 54.325 54.000 0.030 0.000 0.828 40 D CB -0.212 40.609 40.800 0.035 0.000 1.008 40 D HN 0.342 nan 8.370 nan 0.000 0.493 41 G N -0.823 108.013 108.800 0.061 0.000 2.599 41 G HA2 0.604 4.564 3.960 -0.000 0.000 0.264 41 G HA3 0.604 4.564 3.960 -0.000 0.000 0.264 41 G C 0.040 174.929 174.900 -0.018 0.000 1.200 41 G CA 0.400 45.569 45.100 0.115 0.000 0.896 41 G HN 1.010 nan 8.290 nan 0.000 0.536 42 A N -0.499 122.304 122.820 -0.029 0.000 2.414 42 A HA 0.680 4.999 4.320 -0.000 0.000 0.306 42 A C -1.655 175.844 177.584 -0.142 0.000 1.054 42 A CA -0.580 51.309 52.037 -0.248 0.000 0.724 42 A CB 1.739 20.448 19.000 -0.484 0.000 1.267 42 A HN 0.894 nan 8.150 nan 0.000 0.418 43 F N 1.297 121.076 119.950 -0.286 0.000 2.467 43 F HA 0.593 5.120 4.527 -0.000 0.000 0.336 43 F C -0.094 175.705 175.800 -0.002 0.000 1.123 43 F CA -0.740 57.250 58.000 -0.017 0.000 0.964 43 F CB 1.563 40.617 39.000 0.090 0.000 1.136 43 F HN 0.656 nan 8.300 nan 0.000 0.447 44 E N 7.512 127.470 120.200 -0.403 0.000 2.165 44 E HA 0.482 4.831 4.350 -0.000 0.000 0.266 44 E C -1.822 174.564 176.600 -0.356 0.000 0.889 44 E CA -0.628 55.593 56.400 -0.299 0.000 0.756 44 E CB 1.267 30.964 29.700 -0.005 0.000 1.131 44 E HN 0.536 nan 8.360 nan 0.000 0.411 45 F N 1.603 121.295 119.950 -0.430 0.000 2.631 45 F HA 0.385 4.911 4.527 -0.000 0.000 0.308 45 F C -0.106 175.717 175.800 0.039 0.000 1.097 45 F CA -1.136 56.738 58.000 -0.211 0.000 0.952 45 F CB 1.182 40.041 39.000 -0.235 0.000 1.307 45 F HN 0.431 nan 8.300 nan 0.000 0.450 46 D N 2.017 122.486 120.400 0.116 0.000 2.733 46 D HA -0.126 4.514 4.640 -0.000 0.000 0.232 46 D C 1.311 177.578 176.300 -0.054 0.000 1.161 46 D CA 2.351 56.395 54.000 0.073 0.000 0.653 46 D CB -1.060 39.836 40.800 0.160 0.000 1.052 46 D HN 1.744 nan 8.370 nan 0.000 0.424 47 G N -2.387 106.334 108.800 -0.132 0.000 2.199 47 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 47 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 47 G C 0.164 174.802 174.900 -0.436 0.000 0.982 47 G CA 0.169 45.110 45.100 -0.265 0.000 0.632 47 G HN 0.314 nan 8.290 nan 0.000 0.529 48 W N 0.537 121.656 121.300 -0.301 0.000 2.338 48 W HA 0.592 5.252 4.660 -0.000 0.000 0.307 48 W C 0.216 176.576 176.519 -0.264 0.000 1.167 48 W CA -0.761 56.411 57.345 -0.287 0.000 1.208 48 W CB 1.516 30.730 29.460 -0.410 0.000 1.228 48 W HN 0.103 nan 8.180 nan 0.000 0.499 49 V N 6.345 126.276 119.914 0.029 0.000 2.350 49 V HA 0.312 4.432 4.120 -0.000 0.000 0.276 49 V C 0.067 176.177 176.094 0.026 0.000 1.028 49 V CA -0.850 61.441 62.300 -0.015 0.000 0.860 49 V CB 0.575 32.401 31.823 0.006 0.000 0.990 49 V HN 0.336 nan 8.190 nan 0.000 0.453 50 I N 5.760 126.329 120.570 -0.002 0.000 2.307 50 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 50 I C 0.259 176.350 176.117 -0.043 0.000 1.021 50 I CA -0.227 61.089 61.300 0.026 0.000 1.224 50 I CB 0.972 39.020 38.000 0.079 0.000 1.376 50 I HN 0.542 nan 8.210 nan 0.000 0.470 51 R N 5.079 125.562 120.500 -0.028 0.000 2.494 51 R HA 0.722 5.061 4.340 -0.000 0.000 0.305 51 R C -0.323 175.950 176.300 -0.045 0.000 0.959 51 R CA -0.204 55.865 56.100 -0.052 0.000 0.864 51 R CB 1.761 32.054 30.300 -0.011 0.000 1.159 51 R HN 0.840 nan 8.270 nan 0.000 0.446 52 G N 2.537 111.292 108.800 -0.075 0.000 2.719 52 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.686 52 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.686 52 G C 0.175 175.030 174.900 -0.075 0.000 1.201 52 G CA -0.358 44.710 45.100 -0.052 0.000 0.768 52 G HN 0.746 nan 8.290 nan 0.000 0.629 53 R N 1.712 122.181 120.500 -0.052 0.000 2.103 53 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 53 R C -0.249 176.048 176.300 -0.005 0.000 1.142 53 R CA 2.243 58.318 56.100 -0.042 0.000 0.960 53 R CB -0.710 29.586 30.300 -0.008 0.000 0.858 53 R HN 0.475 nan 8.270 nan 0.000 0.439 54 P HA -0.144 nan 4.420 nan 0.000 0.215 54 P C 0.986 178.309 177.300 0.040 0.000 1.157 54 P CA 1.805 64.919 63.100 0.024 0.000 0.868 54 P CB -0.025 31.687 31.700 0.020 0.000 0.788 55 A N -0.835 122.007 122.820 0.036 0.000 1.930 55 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 55 A C 2.219 179.874 177.584 0.119 0.000 1.175 55 A CA 1.319 53.397 52.037 0.069 0.000 0.627 55 A CB -1.653 17.381 19.000 0.056 0.000 0.815 55 A HN 0.090 nan 8.150 nan 0.000 0.443 56 L N -1.000 120.263 121.223 0.066 0.000 2.042 56 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 56 L C 2.802 179.859 176.870 0.310 0.000 1.076 56 L CA 1.744 56.676 54.840 0.153 0.000 0.749 56 L CB -0.488 41.439 42.059 -0.220 0.000 0.893 56 L HN 0.426 nan 8.230 nan 0.000 0.432 57 R N 0.075 120.680 120.500 0.174 0.000 2.081 57 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 57 R C 2.189 178.552 176.300 0.105 0.000 1.131 57 R CA 1.373 57.563 56.100 0.150 0.000 0.960 57 R CB -0.035 30.317 30.300 0.086 0.000 0.856 57 R HN 0.349 nan 8.270 nan 0.000 0.436 58 E N -0.259 120.004 120.200 0.103 0.000 2.077 58 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 58 E C 1.692 178.341 176.600 0.082 0.000 0.989 58 E CA 1.163 57.609 56.400 0.077 0.000 0.800 58 E CB -0.508 29.239 29.700 0.079 0.000 0.746 58 E HN 0.465 nan 8.360 nan 0.000 0.452 59 Y N 1.417 121.753 120.300 0.060 0.000 2.128 59 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 59 Y C 2.361 178.210 175.900 -0.085 0.000 1.154 59 Y CA 2.021 60.152 58.100 0.052 0.000 1.149 59 Y CB -0.286 38.272 38.460 0.164 0.000 0.976 59 Y HN 0.028 nan 8.280 nan 0.000 0.505 60 A N 0.182 122.867 122.820 -0.225 0.000 1.902 60 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 60 A C 1.872 179.280 177.584 -0.294 0.000 1.181 60 A CA 2.017 53.764 52.037 -0.484 0.000 0.623 60 A CB -0.876 17.940 19.000 -0.306 0.000 0.818 60 A HN 0.573 nan 8.150 nan 0.000 0.443 61 D N 0.202 120.509 120.400 -0.154 0.000 2.104 61 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 61 D C 2.226 178.442 176.300 -0.140 0.000 0.994 61 D CA 1.667 55.601 54.000 -0.111 0.000 0.830 61 D CB -0.508 40.258 40.800 -0.057 0.000 0.959 61 D HN 0.436 nan 8.370 nan 0.000 0.452 62 A N 0.552 123.269 122.820 -0.171 0.000 1.902 62 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 62 A C 2.106 179.552 177.584 -0.230 0.000 1.181 62 A CA 1.646 53.579 52.037 -0.173 0.000 0.623 62 A CB -0.869 18.045 19.000 -0.144 0.000 0.818 62 A HN 0.356 nan 8.150 nan 0.000 0.443 63 H N 0.333 119.118 119.070 -0.474 0.000 2.319 63 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 63 H C 2.246 177.404 175.328 -0.284 0.000 1.092 63 H CA 1.925 57.702 56.048 -0.452 0.000 1.302 63 H CB -0.308 29.048 29.762 -0.677 0.000 1.373 63 H HN 0.393 nan 8.280 nan 0.000 0.497 64 A N 1.451 124.211 122.820 -0.100 0.000 2.024 64 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 64 A C 2.584 180.090 177.584 -0.130 0.000 1.164 64 A CA 1.266 53.250 52.037 -0.088 0.000 0.643 64 A CB -0.486 18.466 19.000 -0.079 0.000 0.806 64 A HN 0.450 nan 8.150 nan 0.000 0.451 65 R N -0.839 119.566 120.500 -0.158 0.000 2.189 65 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 65 R C 1.539 177.718 176.300 -0.202 0.000 1.074 65 R CA 1.579 57.582 56.100 -0.162 0.000 0.991 65 R CB -0.147 30.056 30.300 -0.161 0.000 0.883 65 R HN 0.641 nan 8.270 nan 0.000 0.457 66 V N -4.297 115.469 119.914 -0.247 0.000 3.451 66 V HA 0.286 4.406 4.120 -0.000 0.000 0.288 66 V C 0.220 176.177 176.094 -0.228 0.000 1.502 66 V CA -0.348 61.798 62.300 -0.256 0.000 1.026 66 V CB 1.019 32.656 31.823 -0.310 0.000 0.840 66 V HN -0.206 nan 8.190 nan 0.000 0.437 67 V N 2.476 122.215 119.914 -0.293 0.000 2.540 67 V HA 0.748 4.868 4.120 -0.000 0.000 0.302 67 V C -0.606 175.407 176.094 -0.135 0.000 1.035 67 V CA -0.555 61.579 62.300 -0.278 0.000 0.873 67 V CB 1.920 33.367 31.823 -0.627 0.000 0.992 67 V HN 0.383 nan 8.190 nan 0.000 0.428 68 R N 2.534 123.001 120.500 -0.054 0.000 2.561 68 R HA 0.879 5.219 4.340 -0.000 0.000 0.297 68 R C 0.052 176.382 176.300 0.050 0.000 0.969 68 R CA -0.247 55.861 56.100 0.013 0.000 0.879 68 R CB 1.921 32.233 30.300 0.020 0.000 1.178 68 R HN 1.068 nan 8.270 nan 0.000 0.445 69 G N 1.448 110.290 108.800 0.071 0.000 2.333 69 G HA2 0.211 4.170 3.960 -0.000 0.000 0.288 69 G HA3 0.211 4.170 3.960 -0.000 0.000 0.288 69 G C -1.662 173.272 174.900 0.056 0.000 1.286 69 G CA -0.768 44.366 45.100 0.056 0.000 0.865 69 G HN 0.212 nan 8.290 nan 0.000 0.506 70 R N -0.051 120.450 120.500 0.002 0.000 2.599 70 R HA 0.561 4.901 4.340 -0.000 0.000 0.295 70 R C -1.212 175.070 176.300 -0.030 0.000 0.963 70 R CA -0.805 55.314 56.100 0.033 0.000 0.883 70 R CB 1.042 31.336 30.300 -0.011 0.000 1.171 70 R HN 0.656 nan 8.270 nan 0.000 0.450 71 H N 2.431 121.558 119.070 0.096 0.000 2.594 71 H HA 0.367 4.922 4.556 -0.000 0.000 0.304 71 H C -0.180 175.230 175.328 0.137 0.000 1.068 71 H CA -0.169 55.968 56.048 0.149 0.000 1.308 71 H CB 0.801 30.701 29.762 0.230 0.000 1.409 71 H HN 0.160 nan 8.280 nan 0.000 0.460 72 L N 3.746 125.068 121.223 0.164 0.000 2.282 72 L HA 0.383 4.723 4.340 -0.000 0.000 0.288 72 L C -0.107 176.864 176.870 0.167 0.000 1.033 72 L CA -0.448 54.470 54.840 0.131 0.000 0.807 72 L CB 1.249 43.344 42.059 0.060 0.000 1.209 72 L HN 0.585 nan 8.230 nan 0.000 0.423 73 T N 1.340 116.002 114.554 0.180 0.000 2.791 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 73 T C 0.110 174.885 174.700 0.125 0.000 0.999 73 T CA -0.566 61.652 62.100 0.197 0.000 0.952 73 T CB 1.549 70.565 68.868 0.246 0.000 0.938 73 T HN 0.763 nan 8.240 nan 0.000 0.444 74 T N -0.790 113.824 114.554 0.101 0.000 2.838 74 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 74 T C -1.216 173.528 174.700 0.072 0.000 1.113 74 T CA -0.848 61.295 62.100 0.073 0.000 1.008 74 T CB 1.364 70.261 68.868 0.048 0.000 1.259 74 T HN 0.412 nan 8.240 nan 0.000 0.520 75 D N -0.283 120.151 120.400 0.056 0.000 2.746 75 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 75 D C -0.745 175.594 176.300 0.064 0.000 1.129 75 D CA 0.287 54.313 54.000 0.044 0.000 0.691 75 D CB -1.870 38.944 40.800 0.024 0.000 1.077 75 D HN 0.476 nan 8.370 nan 0.000 0.432 76 L N 0.349 121.636 121.223 0.107 0.000 2.361 76 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 76 L C 0.337 177.296 176.870 0.149 0.000 1.113 76 L CA 0.049 55.016 54.840 0.213 0.000 0.849 76 L CB 0.735 42.937 42.059 0.239 0.000 1.155 76 L HN 0.202 nan 8.230 nan 0.000 0.452 77 L N 5.556 126.779 121.223 0.000 0.000 2.427 77 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 77 L C -1.420 175.252 176.870 -0.329 0.000 0.989 77 L CA -0.097 54.693 54.840 -0.083 0.000 0.865 77 L CB 0.572 42.570 42.059 -0.102 0.000 1.209 77 L HN 0.330 nan 8.230 nan 0.000 0.430 78 Y N 1.841 122.103 120.300 -0.063 0.000 2.485 78 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 78 Y C -0.103 175.748 175.900 -0.082 0.000 0.998 78 Y CA -0.755 57.290 58.100 -0.092 0.000 1.059 78 Y CB 2.107 40.468 38.460 -0.165 0.000 1.234 78 Y HN 0.439 nan 8.280 nan 0.000 0.461 79 E N 1.926 122.146 120.200 0.033 0.000 2.176 79 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 79 E C -1.435 175.178 176.600 0.022 0.000 0.893 79 E CA -0.813 55.598 56.400 0.018 0.000 0.761 79 E CB 2.387 32.089 29.700 0.003 0.000 1.133 79 E HN 0.253 nan 8.360 nan 0.000 0.409 80 V N 2.457 122.382 119.914 0.018 0.000 2.459 80 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 80 V C -0.750 175.396 176.094 0.087 0.000 1.029 80 V CA -0.664 61.661 62.300 0.041 0.000 0.874 80 V CB 1.811 33.636 31.823 0.003 0.000 0.985 80 V HN 0.687 nan 8.190 nan 0.000 0.438 81 D N 3.194 123.668 120.400 0.124 0.000 2.421 81 D HA 0.576 5.216 4.640 -0.000 0.000 0.254 81 D C 0.616 176.992 176.300 0.125 0.000 1.238 81 D CA 0.990 55.052 54.000 0.103 0.000 0.919 81 D CB 1.221 42.064 40.800 0.072 0.000 1.152 81 D HN 0.855 nan 8.370 nan 0.000 0.552 82 G N 4.051 112.921 108.800 0.116 0.000 2.596 82 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.304 82 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.304 82 G C 0.497 175.470 174.900 0.123 0.000 1.189 82 G CA 0.448 45.602 45.100 0.089 0.000 0.986 82 G HN 0.556 nan 8.290 nan 0.000 0.548 83 D N 1.122 121.544 120.400 0.037 0.000 2.427 83 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 83 D C 0.739 177.045 176.300 0.009 0.000 1.157 83 D CA 0.888 54.820 54.000 -0.113 0.000 0.828 83 D CB 0.504 41.192 40.800 -0.187 0.000 0.974 83 D HN 0.914 nan 8.370 nan 0.000 0.498 84 V N -2.569 117.490 119.914 0.243 0.000 2.823 84 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 84 V C -0.743 175.571 176.094 0.366 0.000 1.072 84 V CA -1.158 61.330 62.300 0.314 0.000 0.937 84 V CB 2.071 33.989 31.823 0.159 0.000 1.013 84 V HN -0.034 nan 8.190 nan 0.000 0.430 85 A N 2.513 125.513 122.820 0.299 0.000 2.572 85 A HA 1.006 5.326 4.320 -0.000 0.000 0.295 85 A C -0.263 177.396 177.584 0.124 0.000 1.072 85 A CA -0.069 52.035 52.037 0.112 0.000 0.691 85 A CB 2.013 20.908 19.000 -0.174 0.000 1.291 85 A HN 1.980 nan 8.150 nan 0.000 0.404 86 T N -1.388 113.221 114.554 0.092 0.000 2.906 86 T HA 0.951 5.301 4.350 -0.000 0.000 0.295 86 T C 0.008 174.688 174.700 -0.034 0.000 1.075 86 T CA -0.169 61.970 62.100 0.065 0.000 1.005 86 T CB 1.830 70.709 68.868 0.017 0.000 1.136 86 T HN 2.373 nan 8.240 nan 0.000 0.498 87 G N 0.526 109.197 108.800 -0.215 0.000 2.430 87 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 87 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 87 G C -2.016 172.503 174.900 -0.634 0.000 1.330 87 G CA -1.139 43.512 45.100 -0.748 0.000 0.813 87 G HN 0.830 nan 8.290 nan 0.000 0.487 88 R N -0.869 119.213 120.500 -0.697 0.000 2.771 88 R HA 0.819 5.159 4.340 -0.000 0.000 0.274 88 R C -0.714 175.459 176.300 -0.212 0.000 0.987 88 R CA -0.642 55.281 56.100 -0.295 0.000 0.908 88 R CB 2.412 32.620 30.300 -0.153 0.000 1.213 88 R HN 0.934 nan 8.270 nan 0.000 0.468 89 S N -0.177 115.539 115.700 0.027 0.000 2.579 89 S HA 0.772 5.242 4.470 -0.000 0.000 0.272 89 S C -1.049 173.591 174.600 0.067 0.000 1.141 89 S CA -1.099 57.170 58.200 0.114 0.000 0.843 89 S CB 1.905 65.271 63.200 0.276 0.000 1.122 89 S HN 0.699 nan 8.310 nan 0.000 0.468 90 A N 0.998 123.839 122.820 0.035 0.000 2.327 90 A HA 0.784 5.104 4.320 -0.000 0.000 0.283 90 A C 0.186 177.731 177.584 -0.064 0.000 1.127 90 A CA -0.470 51.550 52.037 -0.028 0.000 0.810 90 A CB 0.658 19.654 19.000 -0.007 0.000 1.066 90 A HN 1.287 nan 8.150 nan 0.000 0.492 91 S N 1.425 117.014 115.700 -0.185 0.000 2.561 91 S HA 0.612 5.082 4.470 -0.000 0.000 0.303 91 S C -1.139 173.405 174.600 -0.094 0.000 1.110 91 S CA -0.464 57.611 58.200 -0.209 0.000 1.034 91 S CB 0.843 63.649 63.200 -0.657 0.000 1.010 91 S HN 0.819 nan 8.310 nan 0.000 0.482 92 V N 5.276 125.174 119.914 -0.027 0.000 2.588 92 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 92 V C -0.743 175.328 176.094 -0.039 0.000 1.042 92 V CA -0.622 61.662 62.300 -0.026 0.000 0.877 92 V CB 1.958 33.773 31.823 -0.015 0.000 0.996 92 V HN 0.765 nan 8.190 nan 0.000 0.425 93 V N 3.857 123.727 119.914 -0.074 0.000 2.487 93 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 93 V C 0.361 176.393 176.094 -0.104 0.000 1.028 93 V CA -0.451 61.744 62.300 -0.176 0.000 0.860 93 V CB 2.143 33.803 31.823 -0.271 0.000 0.991 93 V HN 1.021 nan 8.190 nan 0.000 0.427 94 T N 2.735 117.233 114.554 -0.094 0.000 2.912 94 T HA 0.837 5.187 4.350 -0.000 0.000 0.280 94 T C -0.823 173.874 174.700 -0.004 0.000 0.989 94 T CA -0.712 61.370 62.100 -0.029 0.000 0.995 94 T CB 1.901 70.750 68.868 -0.032 0.000 1.077 94 T HN 0.470 nan 8.240 nan 0.000 0.531 95 L N 0.830 122.091 121.223 0.064 0.000 2.464 95 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 95 L C -0.529 176.437 176.870 0.160 0.000 0.965 95 L CA -0.785 54.098 54.840 0.073 0.000 0.833 95 L CB 1.649 43.725 42.059 0.029 0.000 1.296 95 L HN 1.072 nan 8.230 nan 0.000 0.405 96 A N 2.797 125.711 122.820 0.157 0.000 2.354 96 A HA 0.647 4.967 4.320 -0.000 0.000 0.281 96 A C 0.155 177.723 177.584 -0.026 0.000 1.174 96 A CA 0.426 52.513 52.037 0.083 0.000 0.828 96 A CB -0.224 18.837 19.000 0.102 0.000 1.099 96 A HN 0.850 nan 8.150 nan 0.000 0.516 97 T N -1.226 113.274 114.554 -0.091 0.000 2.916 97 T HA 0.617 4.966 4.350 -0.000 0.000 0.292 97 T C 0.930 175.564 174.700 -0.110 0.000 1.064 97 T CA -0.018 62.037 62.100 -0.076 0.000 1.011 97 T CB 1.573 70.414 68.868 -0.045 0.000 1.152 97 T HN 1.167 nan 8.240 nan 0.000 0.510 98 A N 0.450 123.225 122.820 -0.076 0.000 2.178 98 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 98 A C 2.129 179.667 177.584 -0.077 0.000 1.157 98 A CA 1.338 53.330 52.037 -0.075 0.000 0.689 98 A CB -1.102 17.868 19.000 -0.050 0.000 0.787 98 A HN 1.312 nan 8.150 nan 0.000 0.465 99 A N -1.728 121.047 122.820 -0.073 0.000 2.348 99 A HA 0.533 4.852 4.320 -0.000 0.000 0.224 99 A C 1.152 178.685 177.584 -0.084 0.000 1.227 99 A CA 1.006 53.005 52.037 -0.063 0.000 0.885 99 A CB -0.545 18.432 19.000 -0.038 0.000 0.933 99 A HN 1.945 nan 8.150 nan 0.000 0.506 100 G N -1.499 107.212 108.800 -0.148 0.000 2.373 100 G HA2 0.058 4.018 3.960 -0.000 0.000 0.634 100 G HA3 0.058 4.018 3.960 -0.000 0.000 0.634 100 G C -1.000 173.764 174.900 -0.226 0.000 1.267 100 G CA -0.853 44.111 45.100 -0.226 0.000 1.008 100 G HN 0.252 nan 8.290 nan 0.000 0.497 101 Y N 1.776 122.073 120.300 -0.005 0.000 2.393 101 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 101 Y C 1.082 176.978 175.900 -0.007 0.000 1.029 101 Y CA -0.112 57.984 58.100 -0.007 0.000 1.239 101 Y CB 1.223 39.680 38.460 -0.005 0.000 1.170 101 Y HN 0.318 nan 8.280 nan 0.000 0.515 102 K N 3.466 123.949 120.400 0.140 0.000 2.350 102 K HA 0.531 4.851 4.320 -0.000 0.000 0.241 102 K C -0.775 175.860 176.600 0.059 0.000 0.994 102 K CA -0.950 55.383 56.287 0.076 0.000 0.839 102 K CB 2.366 34.891 32.500 0.041 0.000 1.244 102 K HN 0.578 nan 8.250 nan 0.000 0.443 103 I N 2.878 123.470 120.570 0.037 0.000 2.322 103 I HA -0.002 4.168 4.170 -0.000 0.000 0.292 103 I C 1.453 177.580 176.117 0.017 0.000 1.060 103 I CA -0.215 61.097 61.300 0.019 0.000 1.309 103 I CB 0.660 38.669 38.000 0.015 0.000 1.415 103 I HN 0.385 nan 8.210 nan 0.000 0.492 104 L N 6.785 128.013 121.223 0.008 0.000 2.131 104 L HA 0.366 4.706 4.340 -0.000 0.000 0.206 104 L C 0.846 177.730 176.870 0.024 0.000 1.087 104 L CA 1.163 56.012 54.840 0.014 0.000 0.767 104 L CB -0.093 41.967 42.059 0.001 0.000 0.917 104 L HN 0.574 nan 8.230 nan 0.000 0.441 105 G N -1.619 107.186 108.800 0.008 0.000 2.706 105 G HA2 0.514 4.474 3.960 -0.000 0.000 0.297 105 G HA3 0.514 4.474 3.960 -0.000 0.000 0.297 105 G C -1.732 173.168 174.900 0.000 0.000 1.403 105 G CA -0.065 45.046 45.100 0.020 0.000 0.954 105 G HN 0.065 nan 8.290 nan 0.000 0.500 106 S N -0.216 115.486 115.700 0.004 0.000 2.614 106 S HA 0.883 5.353 4.470 -0.000 0.000 0.275 106 S C 0.061 174.650 174.600 -0.018 0.000 1.161 106 S CA 0.473 58.665 58.200 -0.013 0.000 0.969 106 S CB 1.118 64.316 63.200 -0.003 0.000 1.059 106 S HN 2.137 nan 8.310 nan 0.000 0.482 107 G N 2.524 111.291 108.800 -0.055 0.000 2.348 107 G HA2 0.458 4.418 3.960 -0.000 0.000 0.296 107 G HA3 0.458 4.418 3.960 -0.000 0.000 0.296 107 G C -1.980 172.849 174.900 -0.118 0.000 1.258 107 G CA -0.564 44.500 45.100 -0.060 0.000 0.868 107 G HN 0.705 nan 8.290 nan 0.000 0.488 108 E N -0.603 119.534 120.200 -0.104 0.000 2.256 108 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 108 E C -1.454 175.116 176.600 -0.051 0.000 0.877 108 E CA -0.708 55.638 56.400 -0.091 0.000 0.757 108 E CB 1.825 31.514 29.700 -0.019 0.000 1.183 108 E HN 0.453 nan 8.360 nan 0.000 0.418 109 Y N 2.088 122.437 120.300 0.081 0.000 2.304 109 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 109 Y C 0.251 176.183 175.900 0.053 0.000 1.123 109 Y CA -0.558 57.600 58.100 0.098 0.000 1.218 109 Y CB 1.323 39.832 38.460 0.081 0.000 1.207 109 Y HN 0.327 nan 8.280 nan 0.000 0.495 110 Q N 3.372 123.321 119.800 0.248 0.000 2.327 110 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 110 Q C -1.624 174.479 176.000 0.171 0.000 1.022 110 Q CA -0.849 55.034 55.803 0.134 0.000 0.773 110 Q CB 1.884 30.679 28.738 0.095 0.000 1.251 110 Q HN 0.562 nan 8.270 nan 0.000 0.457 111 D N 1.719 122.194 120.400 0.125 0.000 2.457 111 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 111 D C -0.894 175.495 176.300 0.149 0.000 1.041 111 D CA -0.599 53.503 54.000 0.169 0.000 0.861 111 D CB 1.999 42.932 40.800 0.222 0.000 1.394 111 D HN 0.276 nan 8.370 nan 0.000 0.473 112 R N 1.979 122.582 120.500 0.172 0.000 2.439 112 R HA 0.588 4.928 4.340 -0.000 0.000 0.310 112 R C -1.225 175.173 176.300 0.164 0.000 0.955 112 R CA -0.534 55.658 56.100 0.154 0.000 0.853 112 R CB 0.748 31.132 30.300 0.139 0.000 1.171 112 R HN 0.361 nan 8.270 nan 0.000 0.449 113 L N 5.357 126.688 121.223 0.181 0.000 2.333 113 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 113 L C -0.451 176.631 176.870 0.352 0.000 1.010 113 L CA -1.091 53.887 54.840 0.231 0.000 0.818 113 L CB 2.223 44.397 42.059 0.193 0.000 1.306 113 L HN 0.546 nan 8.230 nan 0.000 0.430 114 I N 1.585 122.330 120.570 0.291 0.000 2.582 114 I HA 0.327 4.496 4.170 -0.000 0.000 0.292 114 I C -0.494 175.515 176.117 -0.180 0.000 1.066 114 I CA -0.614 60.744 61.300 0.097 0.000 1.053 114 I CB 2.491 40.508 38.000 0.029 0.000 1.241 114 I HN 0.504 nan 8.210 nan 0.000 0.421 115 K N 5.049 125.033 120.400 -0.694 0.000 2.264 115 K HA 0.607 4.927 4.320 -0.000 0.000 0.277 115 K C -0.618 175.682 176.600 -0.500 0.000 1.067 115 K CA -0.139 55.519 56.287 -1.048 0.000 0.900 115 K CB 1.171 32.606 32.500 -1.774 0.000 1.124 115 K HN 0.731 nan 8.250 nan 0.000 0.469 116 Q N 3.445 123.040 119.800 -0.342 0.000 2.330 116 Q HA 0.225 4.565 4.340 -0.000 0.000 0.269 116 Q C -0.440 175.449 176.000 -0.185 0.000 1.022 116 Q CA -0.627 55.054 55.803 -0.204 0.000 0.796 116 Q CB 0.701 29.362 28.738 -0.127 0.000 1.271 116 Q HN 0.808 nan 8.270 nan 0.000 0.450 117 D N 1.600 121.907 120.400 -0.156 0.000 2.692 117 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 117 D C 1.094 177.308 176.300 -0.142 0.000 1.172 117 D CA 2.473 56.398 54.000 -0.125 0.000 0.636 117 D CB -1.366 39.381 40.800 -0.088 0.000 1.028 117 D HN 2.000 nan 8.370 nan 0.000 0.419 118 G N -0.953 107.729 108.800 -0.197 0.000 2.232 118 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 118 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 118 G C 0.115 174.882 174.900 -0.221 0.000 0.996 118 G CA 0.103 45.091 45.100 -0.186 0.000 0.626 118 G HN 0.415 nan 8.290 nan 0.000 0.509 119 Q N -0.556 119.097 119.800 -0.246 0.000 2.340 119 Q HA 0.463 4.802 4.340 -0.000 0.000 0.268 119 Q C -0.941 174.899 176.000 -0.267 0.000 1.031 119 Q CA -0.775 54.916 55.803 -0.186 0.000 0.804 119 Q CB 1.435 30.115 28.738 -0.096 0.000 1.286 119 Q HN 0.326 nan 8.270 nan 0.000 0.448 120 W N 2.576 123.823 121.300 -0.089 0.000 2.238 120 W HA 0.315 4.974 4.660 -0.000 0.000 0.321 120 W C 0.645 177.093 176.519 -0.117 0.000 1.293 120 W CA 0.041 57.324 57.345 -0.103 0.000 1.204 120 W CB 0.740 30.122 29.460 -0.130 0.000 1.167 120 W HN 0.296 nan 8.180 nan 0.000 0.553 121 R N 2.194 122.765 120.500 0.119 0.000 2.799 121 R HA 0.511 4.851 4.340 -0.000 0.000 0.270 121 R C -1.099 175.196 176.300 -0.009 0.000 1.010 121 R CA -1.309 54.793 56.100 0.003 0.000 0.916 121 R CB 1.891 32.177 30.300 -0.023 0.000 1.228 121 R HN 0.363 nan 8.270 nan 0.000 0.469 122 I N 2.035 122.506 120.570 -0.166 0.000 2.337 122 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 122 I C 1.103 177.235 176.117 0.025 0.000 1.046 122 I CA 0.140 61.325 61.300 -0.192 0.000 1.324 122 I CB 1.562 39.162 38.000 -0.667 0.000 1.409 122 I HN 0.817 nan 8.210 nan 0.000 0.494 123 A N 6.445 129.334 122.820 0.116 0.000 1.903 123 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 123 A C 0.354 178.106 177.584 0.280 0.000 1.185 123 A CA 1.245 53.395 52.037 0.187 0.000 0.628 123 A CB 0.116 19.219 19.000 0.171 0.000 0.830 123 A HN 0.629 nan 8.150 nan 0.000 0.446 124 Y N -1.119 119.271 120.300 0.150 0.000 2.401 124 Y HA 0.550 5.100 4.550 -0.000 0.000 0.330 124 Y C -0.530 175.475 175.900 0.176 0.000 1.071 124 Y CA -1.012 57.200 58.100 0.187 0.000 1.049 124 Y CB 1.345 39.882 38.460 0.127 0.000 1.239 124 Y HN 0.258 nan 8.280 nan 0.000 0.437 125 R N 5.664 126.372 120.500 0.348 0.000 2.451 125 R HA 0.543 4.883 4.340 -0.000 0.000 0.307 125 R C -1.473 175.087 176.300 0.433 0.000 0.965 125 R CA -0.857 55.461 56.100 0.363 0.000 0.865 125 R CB 1.076 31.502 30.300 0.210 0.000 1.174 125 R HN 0.813 nan 8.270 nan 0.000 0.455 126 R N 4.745 125.507 120.500 0.436 0.000 2.255 126 R HA 0.282 4.622 4.340 -0.000 0.000 0.326 126 R C -1.244 175.267 176.300 0.353 0.000 0.986 126 R CA -0.705 55.602 56.100 0.344 0.000 0.847 126 R CB 0.968 31.456 30.300 0.313 0.000 1.111 126 R HN 0.482 nan 8.270 nan 0.000 0.452 127 L N 3.876 125.285 121.223 0.310 0.000 2.282 127 L HA 0.535 4.874 4.340 -0.000 0.000 0.288 127 L C -0.527 176.460 176.870 0.195 0.000 1.033 127 L CA 0.101 55.144 54.840 0.339 0.000 0.807 127 L CB 1.254 43.578 42.059 0.441 0.000 1.209 127 L HN 0.771 nan 8.230 nan 0.000 0.423 128 R N 3.667 124.244 120.500 0.129 0.000 2.288 128 R HA 0.564 4.904 4.340 -0.000 0.000 0.326 128 R C -0.595 175.744 176.300 0.065 0.000 0.959 128 R CA -0.419 55.736 56.100 0.091 0.000 0.834 128 R CB -0.212 30.125 30.300 0.062 0.000 1.157 128 R HN 0.876 nan 8.270 nan 0.000 0.470 129 N N 1.709 120.459 118.700 0.083 0.000 2.524 129 N HA 0.190 4.929 4.740 -0.000 0.000 0.283 129 N C -0.994 174.543 175.510 0.045 0.000 1.142 129 N CA -0.762 52.326 53.050 0.063 0.000 0.984 129 N CB 1.059 39.602 38.487 0.093 0.000 1.155 129 N HN 0.634 nan 8.380 nan 0.000 0.467 130 D N 1.245 121.662 120.400 0.028 0.000 2.424 130 D HA 0.067 4.706 4.640 -0.000 0.000 0.244 130 D C 0.176 176.493 176.300 0.028 0.000 1.134 130 D CA 0.419 54.432 54.000 0.022 0.000 0.881 130 D CB 0.773 41.580 40.800 0.012 0.000 1.191 130 D HN 0.183 nan 8.370 nan 0.000 0.445 131 R N 0.851 121.365 120.500 0.024 0.000 2.873 131 R HA 0.518 4.858 4.340 -0.000 0.000 0.264 131 R C 0.124 176.435 176.300 0.019 0.000 1.026 131 R CA -0.936 55.179 56.100 0.025 0.000 1.002 131 R CB 0.661 30.975 30.300 0.024 0.000 1.174 131 R HN 0.362 nan 8.270 nan 0.000 0.488 132 L N 1.177 122.411 121.223 0.019 0.000 2.490 132 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 132 L C 2.080 178.957 176.870 0.012 0.000 1.201 132 L CA 0.205 55.054 54.840 0.015 0.000 0.869 132 L CB 0.563 42.631 42.059 0.015 0.000 1.123 132 L HN 0.526 nan 8.230 nan 0.000 0.484 133 V N 2.676 122.596 119.914 0.009 0.000 2.490 133 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 133 V C 2.113 178.211 176.094 0.007 0.000 1.061 133 V CA 2.353 64.657 62.300 0.007 0.000 1.064 133 V CB 0.228 32.055 31.823 0.006 0.000 0.670 133 V HN 1.032 nan 8.190 nan 0.000 0.461 134 S N -0.797 114.908 115.700 0.007 0.000 2.556 134 S HA 0.300 4.770 4.470 -0.000 0.000 0.216 134 S C 0.575 175.179 174.600 0.008 0.000 0.970 134 S CA 0.655 58.859 58.200 0.007 0.000 0.912 134 S CB -0.205 62.999 63.200 0.007 0.000 0.790 134 S HN 0.974 nan 8.310 nan 0.000 0.504 135 D N 1.727 122.133 120.400 0.010 0.000 3.117 135 D HA 0.349 4.988 4.640 -0.000 0.000 0.241 135 D C -2.376 173.932 176.300 0.013 0.000 1.385 135 D CA -0.618 53.388 54.000 0.011 0.000 0.855 135 D CB -0.022 40.785 40.800 0.011 0.000 1.498 135 D HN 0.212 nan 8.370 nan 0.000 0.584 136 P HA 0.031 nan 4.420 nan 0.000 0.236 136 P C 1.611 178.922 177.300 0.017 0.000 1.172 136 P CA 1.510 64.619 63.100 0.015 0.000 0.759 136 P CB 0.363 32.070 31.700 0.011 0.000 0.843 137 S N 0.180 115.890 115.700 0.016 0.000 2.421 137 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 137 S C 1.416 176.030 174.600 0.024 0.000 1.035 137 S CA 0.576 58.788 58.200 0.019 0.000 0.953 137 S CB -1.053 nan 63.200 nan 0.000 0.810 137 S HN 0.170 nan 8.310 nan 0.000 0.497 138 V N 1.732 121.660 119.914 0.023 0.000 2.599 138 V HA 0.620 4.740 4.120 -0.000 0.000 0.300 138 V C 0.669 176.784 176.094 0.035 0.000 1.034 138 V CA -0.158 62.157 62.300 0.027 0.000 1.115 138 V CB -0.217 31.619 31.823 0.022 0.000 0.934 138 V HN 0.663 nan 8.190 nan 0.000 0.485 139 A N 4.386 127.230 122.820 0.041 0.000 2.410 139 A HA 0.487 4.806 4.320 -0.000 0.000 0.292 139 A C 1.075 178.686 177.584 0.046 0.000 1.232 139 A CA 0.233 52.302 52.037 0.052 0.000 0.893 139 A CB 0.579 nan 19.000 nan 0.000 1.131 139 A HN 1.203 nan 8.150 nan 0.000 0.530 140 V N 3.125 123.066 119.914 0.046 0.000 2.453 140 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 140 V C 2.393 178.512 176.094 0.042 0.000 1.048 140 V CA 2.155 64.478 62.300 0.038 0.000 1.049 140 V CB -0.862 30.982 31.823 0.034 0.000 0.672 140 V HN 1.058 nan 8.190 nan 0.000 0.457 141 N N 1.712 120.444 118.700 0.055 0.000 2.520 141 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 141 N C 1.326 176.867 175.510 0.052 0.000 1.068 141 N CA 1.661 54.746 53.050 0.058 0.000 0.911 141 N CB -0.566 37.969 38.487 0.080 0.000 0.961 141 N HN 0.519 nan 8.380 nan 0.000 0.446 142 V N -4.418 115.524 119.914 0.047 0.000 3.621 142 V HA 0.524 4.644 4.120 -0.000 0.000 0.285 142 V C 2.079 178.189 176.094 0.026 0.000 1.346 142 V CA 0.284 62.606 62.300 0.036 0.000 1.104 142 V CB -0.524 31.320 31.823 0.036 0.000 0.913 142 V HN 0.260 nan 8.190 nan 0.000 0.432 143 A N 0.743 123.578 122.820 0.026 0.000 1.933 143 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 143 A C 1.384 178.978 177.584 0.017 0.000 1.175 143 A CA 1.703 53.752 52.037 0.020 0.000 0.628 143 A CB -0.442 18.570 19.000 0.020 0.000 0.814 143 A HN 0.619 nan 8.150 nan 0.000 0.444 144 D N -0.929 119.481 120.400 0.018 0.000 2.264 144 D HA 0.514 5.154 4.640 -0.000 0.000 0.250 144 D C 1.050 177.358 176.300 0.013 0.000 1.113 144 D CA 0.429 54.438 54.000 0.014 0.000 0.871 144 D CB 1.635 42.444 40.800 0.015 0.000 1.167 144 D HN 0.078 nan 8.370 nan 0.000 0.447 145 A N 4.418 127.243 122.820 0.008 0.000 1.930 145 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 145 A C 1.683 179.272 177.584 0.008 0.000 1.175 145 A CA 1.155 53.196 52.037 0.007 0.000 0.627 145 A CB -0.194 18.808 19.000 0.003 0.000 0.815 145 A HN 0.712 nan 8.150 nan 0.000 0.443 146 D N 0.009 120.412 120.400 0.005 0.000 2.106 146 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 146 D C 2.052 178.359 176.300 0.012 0.000 0.997 146 D CA 1.914 55.917 54.000 0.004 0.000 0.834 146 D CB -0.305 40.493 40.800 -0.003 0.000 0.956 146 D HN 0.249 nan 8.370 nan 0.000 0.448 147 V N 1.768 121.690 119.914 0.015 0.000 2.358 147 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 147 V C 2.623 178.733 176.094 0.028 0.000 1.047 147 V CA 1.633 63.946 62.300 0.021 0.000 1.035 147 V CB -0.758 31.079 31.823 0.023 0.000 0.658 147 V HN 0.171 nan 8.190 nan 0.000 0.452 148 A N 0.202 123.036 122.820 0.023 0.000 1.908 148 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 148 A C 2.430 180.020 177.584 0.011 0.000 1.181 148 A CA 2.279 54.328 52.037 0.020 0.000 0.627 148 A CB -0.777 18.230 19.000 0.012 0.000 0.818 148 A HN 0.583 nan 8.150 nan 0.000 0.445 149 A N -0.745 122.083 122.820 0.013 0.000 1.902 149 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 149 A C 2.242 179.863 177.584 0.063 0.000 1.181 149 A CA 1.738 53.777 52.037 0.003 0.000 0.623 149 A CB -0.880 18.146 19.000 0.044 0.000 0.818 149 A HN 0.385 nan 8.150 nan 0.000 0.443 150 V N -0.356 119.617 119.914 0.098 0.000 2.295 150 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 150 V C 2.589 178.743 176.094 0.100 0.000 1.049 150 V CA 1.943 64.316 62.300 0.120 0.000 1.024 150 V CB -0.751 31.093 31.823 0.034 0.000 0.648 150 V HN 0.370 nan 8.190 nan 0.000 0.447 151 V N 0.999 120.957 119.914 0.074 0.000 2.324 151 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 151 V C 2.648 178.798 176.094 0.093 0.000 1.060 151 V CA 2.328 64.688 62.300 0.100 0.000 1.042 151 V CB -1.523 30.353 31.823 0.088 0.000 0.650 151 V HN 0.630 nan 8.190 nan 0.000 0.450 152 G N -1.283 107.525 108.800 0.012 0.000 2.440 152 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 152 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 152 G C 1.316 176.167 174.900 -0.081 0.000 1.154 152 G CA 1.311 46.371 45.100 -0.067 0.000 0.767 152 G HN 0.639 nan 8.290 nan 0.000 0.552 153 H N -0.116 118.968 119.070 0.024 0.000 2.353 153 H HA 0.097 4.653 4.556 -0.000 0.000 0.300 153 H C 2.647 178.005 175.328 0.050 0.000 1.090 153 H CA 1.111 57.164 56.048 0.008 0.000 1.327 153 H CB -0.028 29.716 29.762 -0.030 0.000 1.383 153 H HN 0.246 nan 8.280 nan 0.000 0.508 154 L N -0.392 120.962 121.223 0.219 0.000 2.072 154 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 154 L C 2.224 179.380 176.870 0.477 0.000 1.079 154 L CA 0.421 55.457 54.840 0.326 0.000 0.752 154 L CB -0.236 42.007 42.059 0.306 0.000 0.906 154 L HN 0.257 nan 8.230 nan 0.000 0.436 155 L N 0.430 121.845 121.223 0.321 0.000 2.056 155 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 155 L C 2.636 179.478 176.870 -0.047 0.000 1.078 155 L CA 1.937 56.872 54.840 0.160 0.000 0.749 155 L CB -0.743 41.378 42.059 0.104 0.000 0.901 155 L HN 0.134 nan 8.230 nan 0.000 0.433 156 A N -0.500 122.315 122.820 -0.009 0.000 1.902 156 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 156 A C 2.457 180.013 177.584 -0.048 0.000 1.181 156 A CA 1.825 53.821 52.037 -0.068 0.000 0.623 156 A CB -1.137 17.847 19.000 -0.027 0.000 0.818 156 A HN 0.557 nan 8.150 nan 0.000 0.443 157 A N -0.131 122.737 122.820 0.080 0.000 1.902 157 A HA 0.154 4.473 4.320 -0.000 0.000 0.217 157 A C 2.509 180.184 177.584 0.150 0.000 1.181 157 A CA 2.109 54.230 52.037 0.141 0.000 0.623 157 A CB -1.032 18.093 19.000 0.209 0.000 0.818 157 A HN 1.084 nan 8.150 nan 0.000 0.443 158 A N -0.206 122.707 122.820 0.154 0.000 1.933 158 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 158 A C 2.230 179.527 177.584 -0.478 0.000 1.175 158 A CA 1.575 53.552 52.037 -0.100 0.000 0.628 158 A CB -0.446 18.304 19.000 -0.418 0.000 0.814 158 A HN 0.563 nan 8.150 nan 0.000 0.444 159 R N -0.854 119.173 120.500 -0.788 0.000 2.115 159 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 159 R C 2.327 178.354 176.300 -0.456 0.000 1.111 159 R CA 1.318 56.765 56.100 -1.089 0.000 0.976 159 R CB -0.216 29.534 30.300 -0.917 0.000 0.870 159 R HN 0.471 nan 8.270 nan 0.000 0.445 160 R N 0.129 120.492 120.500 -0.229 0.000 2.153 160 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 160 R C 1.706 177.992 176.300 -0.024 0.000 1.072 160 R CA 0.860 56.907 56.100 -0.088 0.000 0.990 160 R CB 0.113 30.389 30.300 -0.040 0.000 0.889 160 R HN 0.214 nan 8.270 nan 0.000 0.452 161 L N -1.215 120.007 121.223 -0.002 0.000 2.638 161 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 161 L C 1.060 177.978 176.870 0.081 0.000 1.099 161 L CA -0.258 54.621 54.840 0.065 0.000 0.883 161 L CB 0.817 42.957 42.059 0.136 0.000 1.136 161 L HN 0.084 nan 8.230 nan 0.000 0.492 162 G N -0.401 108.458 108.800 0.097 0.000 3.042 162 G HA2 0.619 4.579 3.960 -0.000 0.000 0.278 162 G HA3 0.619 4.579 3.960 -0.000 0.000 0.278 162 G C -1.039 174.078 174.900 0.363 0.000 1.371 162 G CA -0.131 45.089 45.100 0.201 0.000 1.009 162 G HN -0.057 nan 8.290 nan 0.000 0.523 163 T N -4.551 110.197 114.554 0.323 0.000 2.906 163 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 163 T C -0.177 174.469 174.700 -0.091 0.000 1.061 163 T CA 0.088 62.332 62.100 0.241 0.000 1.000 163 T CB 1.547 70.479 68.868 0.107 0.000 1.103 163 T HN 1.147 nan 8.240 nan 0.000 0.486 164 Q N 3.095 122.608 119.800 -0.478 0.000 3.035 164 Q HA 0.656 4.996 4.340 -0.000 0.000 0.354 164 Q C 0.822 176.590 176.000 -0.387 0.000 1.247 164 Q CA -0.658 54.668 55.803 -0.794 0.000 1.068 164 Q CB -0.984 26.925 28.738 -1.381 0.000 1.424 164 Q HN 0.884 nan 8.270 nan 0.000 0.486 165 M N 0.000 119.470 119.600 -0.216 0.000 2.572 165 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 165 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 165 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 165 M HN 0.000 nan 8.290 nan 0.000 0.411