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 2b2x_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIQLTQSPSS LSASVGDRVT ITCSASSQVN HMFWYQQKPG KAPKPWIYLT DATA SEQUENCE SYLASGVPSR FSGSGSGTDY TLTISSLQPE DFATYYCQQW SGNPWTFGQG DATA SEQUENCE TKVEIKRXXX XXADAAPTVS IFPPSSEQLT SGGASVVCFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTCEA DATA SEQUENCE THKTSTSPIV KSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.027 176.000 0.046 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 I N 1.386 121.991 120.570 0.058 0.000 2.512 2 I HA 0.397 4.568 4.170 0.000 0.000 0.287 2 I C -0.811 175.346 176.117 0.066 0.000 1.069 2 I CA -0.675 60.664 61.300 0.066 0.000 1.056 2 I CB 2.184 40.233 38.000 0.082 0.000 1.229 2 I HN 0.505 nan 8.210 nan 0.000 0.429 3 Q N 5.424 125.261 119.800 0.061 0.000 2.256 3 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 3 Q C -1.704 174.334 176.000 0.063 0.000 0.936 3 Q CA -0.825 55.016 55.803 0.064 0.000 0.903 3 Q CB 1.825 30.599 28.738 0.059 0.000 1.263 3 Q HN 0.438 nan 8.270 nan 0.000 0.440 4 L N 3.027 124.290 121.223 0.067 0.000 2.322 4 L HA 0.466 4.806 4.340 0.000 0.000 0.281 4 L C -0.247 176.669 176.870 0.075 0.000 1.014 4 L CA -0.124 54.752 54.840 0.060 0.000 0.815 4 L CB 1.759 43.840 42.059 0.037 0.000 1.247 4 L HN 0.746 nan 8.230 nan 0.000 0.421 5 T N 0.460 115.059 114.554 0.075 0.000 2.815 5 T HA 0.617 4.968 4.350 0.000 0.000 0.289 5 T C -0.287 174.469 174.700 0.093 0.000 1.000 5 T CA -0.821 61.327 62.100 0.081 0.000 0.958 5 T CB 0.918 69.829 68.868 0.071 0.000 0.944 5 T HN 0.522 nan 8.240 nan 0.000 0.442 6 Q N 2.061 121.923 119.800 0.103 0.000 2.230 6 Q HA 0.644 4.984 4.340 0.000 0.000 0.248 6 Q C -0.323 175.744 176.000 0.111 0.000 0.915 6 Q CA -0.794 55.086 55.803 0.128 0.000 0.900 6 Q CB 1.682 30.508 28.738 0.147 0.000 1.229 6 Q HN 0.956 nan 8.270 nan 0.000 0.439 7 S N 1.196 116.968 115.700 0.121 0.000 2.536 7 S HA 0.658 5.128 4.470 0.000 0.000 0.271 7 S C -2.819 171.834 174.600 0.088 0.000 1.134 7 S CA -1.449 56.805 58.200 0.090 0.000 0.897 7 S CB 2.067 65.312 63.200 0.074 0.000 1.094 7 S HN 0.344 nan 8.310 nan 0.000 0.473 8 P HA 0.252 nan 4.420 nan 0.000 0.276 8 P C 1.006 178.342 177.300 0.059 0.000 1.252 8 P CA -0.514 62.618 63.100 0.054 0.000 0.802 8 P CB 0.938 32.663 31.700 0.040 0.000 1.035 9 S N 0.076 115.805 115.700 0.048 0.000 2.400 9 S HA -0.055 4.415 4.470 0.000 0.000 0.232 9 S C 0.974 175.599 174.600 0.042 0.000 1.025 9 S CA 1.007 59.234 58.200 0.044 0.000 0.993 9 S CB -0.854 62.366 63.200 0.034 0.000 0.808 9 S HN 0.811 nan 8.310 nan 0.000 0.478 10 S N 0.306 116.031 115.700 0.042 0.000 2.565 10 S HA 0.709 5.179 4.470 0.000 0.000 0.269 10 S C -1.317 173.312 174.600 0.049 0.000 1.153 10 S CA -0.915 57.314 58.200 0.049 0.000 0.835 10 S CB 1.555 64.778 63.200 0.038 0.000 1.122 10 S HN 0.987 nan 8.310 nan 0.000 0.462 11 L N -1.241 120.020 121.223 0.064 0.000 2.469 11 L HA 0.993 5.333 4.340 0.000 0.000 0.256 11 L C -0.736 176.181 176.870 0.079 0.000 1.006 11 L CA -0.591 54.284 54.840 0.057 0.000 0.832 11 L CB 1.561 43.646 42.059 0.044 0.000 1.421 11 L HN 0.798 nan 8.230 nan 0.000 0.410 12 S N 0.559 116.302 115.700 0.073 0.000 2.532 12 S HA 0.983 5.453 4.470 0.000 0.000 0.299 12 S C -0.819 173.828 174.600 0.078 0.000 1.105 12 S CA 0.336 58.596 58.200 0.100 0.000 1.018 12 S CB 1.128 64.397 63.200 0.115 0.000 1.021 12 S HN 1.497 nan 8.310 nan 0.000 0.483 13 A N 3.096 125.963 122.820 0.079 0.000 2.594 13 A HA 0.846 5.166 4.320 0.000 0.000 0.291 13 A C -0.600 177.009 177.584 0.042 0.000 1.105 13 A CA -0.746 51.320 52.037 0.048 0.000 0.694 13 A CB 1.461 20.474 19.000 0.022 0.000 1.291 13 A HN 0.740 nan 8.150 nan 0.000 0.410 14 S N -0.173 115.539 115.700 0.021 0.000 2.646 14 S HA 0.525 4.996 4.470 0.000 0.000 0.276 14 S C 0.461 175.059 174.600 -0.004 0.000 1.222 14 S CA -0.125 58.079 58.200 0.006 0.000 1.014 14 S CB 1.504 64.705 63.200 0.002 0.000 0.991 14 S HN 1.851 nan 8.310 nan 0.000 0.533 15 V N 1.161 121.070 119.914 -0.009 0.000 2.763 15 V HA 0.538 4.658 4.120 0.000 0.000 0.306 15 V C 1.112 177.195 176.094 -0.019 0.000 1.059 15 V CA 1.043 63.336 62.300 -0.011 0.000 1.138 15 V CB -0.103 31.715 31.823 -0.009 0.000 0.940 15 V HN 1.383 nan 8.190 nan 0.000 0.489 16 G N 3.581 112.364 108.800 -0.028 0.000 2.258 16 G HA2 -0.208 3.752 3.960 0.000 0.000 0.233 16 G HA3 -0.208 3.752 3.960 0.000 0.000 0.233 16 G C -0.072 174.803 174.900 -0.041 0.000 1.006 16 G CA 0.196 45.275 45.100 -0.034 0.000 0.620 16 G HN 0.940 nan 8.290 nan 0.000 0.511 17 D N 0.557 120.934 120.400 -0.038 0.000 2.399 17 D HA 0.406 5.046 4.640 0.000 0.000 0.241 17 D C 0.823 177.085 176.300 -0.063 0.000 1.133 17 D CA -0.043 53.933 54.000 -0.041 0.000 0.890 17 D CB 0.631 41.414 40.800 -0.028 0.000 1.201 17 D HN 0.432 nan 8.370 nan 0.000 0.432 18 R N 1.591 122.053 120.500 -0.064 0.000 2.202 18 R HA 0.366 4.707 4.340 0.000 0.000 0.334 18 R C -1.250 175.000 176.300 -0.084 0.000 1.036 18 R CA -0.458 55.592 56.100 -0.084 0.000 0.878 18 R CB 0.332 30.588 30.300 -0.072 0.000 1.067 18 R HN 0.149 nan 8.270 nan 0.000 0.457 19 V N 3.736 123.582 119.914 -0.113 0.000 2.513 19 V HA 0.405 4.525 4.120 0.000 0.000 0.299 19 V C -0.250 175.764 176.094 -0.133 0.000 1.035 19 V CA -0.530 61.705 62.300 -0.109 0.000 0.889 19 V CB 2.171 33.923 31.823 -0.117 0.000 0.988 19 V HN 0.801 nan 8.190 nan 0.000 0.440 20 T N 5.750 120.243 114.554 -0.103 0.000 2.890 20 T HA 0.541 4.891 4.350 0.000 0.000 0.295 20 T C -0.658 173.997 174.700 -0.076 0.000 0.993 20 T CA -0.293 61.743 62.100 -0.107 0.000 0.979 20 T CB 0.851 69.673 68.868 -0.076 0.000 0.967 20 T HN 0.259 nan 8.240 nan 0.000 0.441 21 I N 3.112 123.617 120.570 -0.108 0.000 2.385 21 I HA 0.450 4.620 4.170 0.000 0.000 0.294 21 I C 0.752 176.930 176.117 0.101 0.000 0.988 21 I CA -0.533 60.759 61.300 -0.012 0.000 1.265 21 I CB 1.370 39.348 38.000 -0.036 0.000 1.388 21 I HN 0.521 nan 8.210 nan 0.000 0.480 22 T N 4.566 119.234 114.554 0.190 0.000 2.888 22 T HA 0.386 4.736 4.350 0.000 0.000 0.284 22 T C -0.677 174.219 174.700 0.327 0.000 1.017 22 T CA -0.389 61.862 62.100 0.252 0.000 1.022 22 T CB 1.704 70.656 68.868 0.141 0.000 1.013 22 T HN 0.738 nan 8.240 nan 0.000 0.465 23 C N 3.193 122.700 119.300 0.345 0.000 2.383 23 C HA 0.692 5.153 4.460 0.000 0.000 0.330 23 C C -0.320 174.780 174.990 0.184 0.000 1.168 23 C CA -0.460 58.684 59.018 0.210 0.000 1.374 23 C CB -0.710 27.050 27.740 0.035 0.000 2.014 23 C HN 0.852 nan 8.230 nan 0.000 0.439 24 S N 4.041 119.821 115.700 0.134 0.000 2.437 24 S HA 0.778 5.248 4.470 0.000 0.000 0.305 24 S C 0.074 174.736 174.600 0.103 0.000 1.109 24 S CA -0.360 57.915 58.200 0.124 0.000 1.099 24 S CB 1.529 64.786 63.200 0.096 0.000 1.004 24 S HN 1.136 nan 8.310 nan 0.000 0.475 25 A N 1.947 124.837 122.820 0.117 0.000 2.303 25 A HA 0.558 4.878 4.320 0.000 0.000 0.317 25 A C 1.132 178.765 177.584 0.082 0.000 1.149 25 A CA -0.629 51.464 52.037 0.092 0.000 0.822 25 A CB 0.397 19.459 19.000 0.103 0.000 1.131 25 A HN 0.899 nan 8.150 nan 0.000 0.493 26 S N 0.478 116.220 115.700 0.069 0.000 2.603 26 S HA 0.181 4.651 4.470 0.000 0.000 0.229 26 S C 0.649 175.284 174.600 0.059 0.000 0.972 26 S CA 0.729 58.964 58.200 0.060 0.000 0.935 26 S CB -0.325 62.907 63.200 0.053 0.000 0.769 26 S HN 1.242 nan 8.310 nan 0.000 0.536 27 S N 0.842 116.583 115.700 0.069 0.000 2.547 27 S HA 0.334 4.804 4.470 0.000 0.000 0.270 27 S C -1.291 173.362 174.600 0.088 0.000 1.150 27 S CA -0.968 57.273 58.200 0.068 0.000 0.850 27 S CB 1.362 64.599 63.200 0.063 0.000 1.118 27 S HN 0.576 nan 8.310 nan 0.000 0.461 28 Q N 2.153 122.005 119.800 0.087 0.000 2.364 28 Q HA 0.509 4.849 4.340 0.000 0.000 0.267 28 Q C -0.065 176.012 176.000 0.127 0.000 0.999 28 Q CA -0.413 55.456 55.803 0.111 0.000 0.886 28 Q CB 0.564 29.355 28.738 0.088 0.000 1.243 28 Q HN 0.674 nan 8.270 nan 0.000 0.415 29 V N 0.386 120.401 119.914 0.170 0.000 2.962 29 V HA 0.371 4.491 4.120 0.000 0.000 0.313 29 V C -0.257 175.947 176.094 0.184 0.000 1.099 29 V CA -0.796 61.599 62.300 0.158 0.000 0.971 29 V CB 1.898 33.782 31.823 0.102 0.000 1.028 29 V HN 0.994 nan 8.190 nan 0.000 0.430 30 N N 0.405 119.199 118.700 0.155 0.000 2.322 30 N HA 0.195 4.936 4.740 0.000 0.000 0.194 30 N C 0.086 175.512 175.510 -0.140 0.000 1.126 30 N CA 0.174 53.260 53.050 0.060 0.000 0.845 30 N CB -0.285 38.214 38.487 0.020 0.000 0.976 30 N HN 0.858 nan 8.380 nan 0.000 0.475 31 H N -1.120 117.952 119.070 0.002 0.000 3.068 31 H HA 0.420 4.976 4.556 0.000 0.000 0.342 31 H C -1.541 173.352 175.328 -0.725 0.000 1.284 31 H CA -0.714 55.152 56.048 -0.303 0.000 1.181 31 H CB 1.570 31.183 29.762 -0.248 0.000 1.898 31 H HN 0.095 nan 8.280 nan 0.000 0.540 32 M N 1.576 120.704 119.600 -0.785 0.000 2.572 32 M HA 0.603 5.083 4.480 0.000 0.000 0.299 32 M C -1.920 173.880 176.300 -0.834 0.000 1.205 32 M CA -0.425 54.410 55.300 -0.774 0.000 0.876 32 M CB 1.663 33.760 32.600 -0.837 0.000 1.728 32 M HN 0.330 nan 8.290 nan 0.000 0.458 33 F N 1.042 120.671 119.950 -0.535 0.000 2.588 33 F HA 0.779 5.307 4.527 0.000 0.000 0.314 33 F C -1.470 174.023 175.800 -0.512 0.000 1.069 33 F CA -0.300 57.456 58.000 -0.406 0.000 0.931 33 F CB 1.701 40.421 39.000 -0.467 0.000 1.260 33 F HN 0.518 nan 8.300 nan 0.000 0.465 34 W N 0.862 122.098 121.300 -0.106 0.000 2.950 34 W HA 0.702 5.363 4.660 0.000 0.000 0.340 34 W C -1.701 174.712 176.519 -0.176 0.000 1.139 34 W CA -0.986 56.371 57.345 0.020 0.000 1.188 34 W CB 1.247 30.808 29.460 0.168 0.000 1.426 34 W HN 0.241 nan 8.180 nan 0.000 0.531 35 Y N 0.470 121.094 120.300 0.540 0.000 2.553 35 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 35 Y C -0.261 175.716 175.900 0.128 0.000 1.019 35 Y CA -1.480 56.836 58.100 0.359 0.000 1.032 35 Y CB 2.241 40.877 38.460 0.293 0.000 1.284 35 Y HN 0.328 nan 8.280 nan 0.000 0.466 36 Q N 2.520 122.274 119.800 -0.077 0.000 2.316 36 Q HA 0.432 4.773 4.340 0.000 0.000 0.264 36 Q C -1.530 174.242 176.000 -0.381 0.000 0.987 36 Q CA -0.809 54.577 55.803 -0.696 0.000 0.852 36 Q CB 1.967 29.736 28.738 -1.615 0.000 1.287 36 Q HN 0.825 nan 8.270 nan 0.000 0.448 37 Q N 3.494 123.080 119.800 -0.357 0.000 2.304 37 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 37 Q C -1.589 174.270 176.000 -0.235 0.000 1.035 37 Q CA -0.545 55.150 55.803 -0.179 0.000 0.781 37 Q CB 1.722 30.480 28.738 0.032 0.000 1.261 37 Q HN 0.527 nan 8.270 nan 0.000 0.444 38 K N 3.477 123.753 120.400 -0.207 0.000 2.123 38 K HA 0.498 4.818 4.320 0.000 0.000 0.248 38 K C -2.525 174.051 176.600 -0.040 0.000 0.969 38 K CA -2.102 54.079 56.287 -0.177 0.000 0.882 38 K CB 1.280 33.634 32.500 -0.244 0.000 1.080 38 K HN 0.431 nan 8.250 nan 0.000 0.441 39 P HA -0.106 nan 4.420 nan 0.000 0.257 39 P C 0.309 177.635 177.300 0.043 0.000 1.162 39 P CA 1.211 64.352 63.100 0.069 0.000 0.762 39 P CB 0.159 31.934 31.700 0.125 0.000 0.753 40 G N 1.750 110.568 108.800 0.030 0.000 2.155 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 40 G C 0.110 175.011 174.900 0.002 0.000 0.983 40 G CA -0.054 45.057 45.100 0.018 0.000 0.676 40 G HN 0.526 nan 8.290 nan 0.000 0.528 41 K N -0.298 120.096 120.400 -0.010 0.000 2.395 41 K HA 0.760 5.080 4.320 0.000 0.000 0.247 41 K C 0.396 176.975 176.600 -0.035 0.000 0.973 41 K CA -0.206 56.068 56.287 -0.021 0.000 0.828 41 K CB 2.095 34.580 32.500 -0.025 0.000 1.272 41 K HN 0.580 nan 8.250 nan 0.000 0.439 42 A N 2.399 125.199 122.820 -0.033 0.000 2.445 42 A HA 0.320 4.640 4.320 0.000 0.000 0.242 42 A C -2.187 175.372 177.584 -0.042 0.000 1.075 42 A CA -0.713 51.297 52.037 -0.045 0.000 0.777 42 A CB -0.611 18.372 19.000 -0.029 0.000 1.013 42 A HN 0.298 nan 8.150 nan 0.000 0.493 43 P HA 0.223 nan 4.420 nan 0.000 0.269 43 P C -0.614 176.731 177.300 0.074 0.000 1.215 43 P CA 0.177 63.262 63.100 -0.026 0.000 0.780 43 P CB 0.456 32.070 31.700 -0.142 0.000 0.898 44 K N 3.043 123.541 120.400 0.163 0.000 2.324 44 K HA 0.427 4.747 4.320 0.000 0.000 0.253 44 K C -2.576 174.303 176.600 0.465 0.000 0.932 44 K CA -2.231 54.216 56.287 0.266 0.000 0.799 44 K CB 1.400 34.046 32.500 0.243 0.000 1.154 44 K HN 0.239 nan 8.250 nan 0.000 0.425 45 P HA -0.085 nan 4.420 nan 0.000 0.263 45 P C -0.435 177.085 177.300 0.366 0.000 1.195 45 P CA 0.201 63.490 63.100 0.315 0.000 0.762 45 P CB 0.443 32.255 31.700 0.188 0.000 0.799 46 W N 4.418 125.703 121.300 -0.025 0.000 3.517 46 W HA 0.294 4.954 4.660 0.000 0.000 0.234 46 W C -0.171 176.354 176.519 0.011 0.000 0.972 46 W CA 0.151 57.482 57.345 -0.022 0.000 2.002 46 W CB 0.559 30.019 29.460 0.000 0.000 1.018 46 W HN 0.130 nan 8.180 nan 0.000 0.712 47 I N 1.154 121.868 120.570 0.239 0.000 2.569 47 I HA 0.229 4.399 4.170 0.000 0.000 0.290 47 I C -1.117 175.094 176.117 0.157 0.000 1.088 47 I CA -1.142 60.232 61.300 0.124 0.000 1.047 47 I CB 2.012 40.071 38.000 0.099 0.000 1.237 47 I HN -0.119 nan 8.210 nan 0.000 0.421 48 Y N 4.303 124.577 120.300 -0.043 0.000 2.605 48 Y HA 0.722 5.272 4.550 0.000 0.000 0.343 48 Y C -0.048 175.605 175.900 -0.412 0.000 1.036 48 Y CA -1.755 56.230 58.100 -0.192 0.000 1.065 48 Y CB 0.808 39.319 38.460 0.086 0.000 1.288 48 Y HN 0.326 nan 8.280 nan 0.000 0.481 49 L N 1.821 122.503 121.223 -0.901 0.000 3.678 49 L HA -0.316 4.024 4.340 0.000 0.000 0.425 49 L C 0.875 177.418 176.870 -0.545 0.000 1.240 49 L CA 1.793 56.087 54.840 -0.910 0.000 0.876 49 L CB -2.769 39.098 42.059 -0.320 0.000 1.766 49 L HN 1.165 nan 8.230 nan 0.000 0.917 50 T N -3.541 110.721 114.554 -0.487 0.000 12.493 50 T HA -0.303 4.048 4.350 0.000 0.000 0.412 50 T C 0.809 175.428 174.700 -0.136 0.000 1.492 50 T CA 2.545 64.573 62.100 -0.121 0.000 2.445 50 T CB -0.940 68.009 68.868 0.134 0.000 2.784 50 T HN 0.997 nan 8.240 nan 0.000 0.755 51 S N -0.507 114.978 115.700 -0.359 0.000 2.993 51 S HA 0.405 4.875 4.470 0.000 0.000 0.257 51 S C -0.225 174.102 174.600 -0.455 0.000 0.997 51 S CA -0.748 57.237 58.200 -0.358 0.000 1.191 51 S CB 0.204 63.210 63.200 -0.323 0.000 1.143 51 S HN 0.605 nan 8.310 nan 0.000 0.655 52 Y N 2.068 122.082 120.300 -0.476 0.000 2.313 52 Y HA 0.523 5.073 4.550 0.000 0.000 0.332 52 Y C 0.392 175.964 175.900 -0.547 0.000 1.071 52 Y CA -1.101 56.619 58.100 -0.633 0.000 1.169 52 Y CB 0.851 38.580 38.460 -1.218 0.000 1.192 52 Y HN 0.128 nan 8.280 nan 0.000 0.487 53 L N 3.904 125.042 121.223 -0.141 0.000 2.326 53 L HA 0.481 4.821 4.340 0.000 0.000 0.278 53 L C 0.450 177.303 176.870 -0.028 0.000 1.092 53 L CA -0.802 53.947 54.840 -0.151 0.000 0.810 53 L CB 0.884 42.841 42.059 -0.171 0.000 1.153 53 L HN 0.692 nan 8.230 nan 0.000 0.439 54 A N 2.616 125.427 122.820 -0.016 0.000 2.386 54 A HA 0.195 4.515 4.320 0.000 0.000 0.248 54 A C 0.543 178.078 177.584 -0.082 0.000 1.082 54 A CA -0.166 51.916 52.037 0.075 0.000 0.789 54 A CB 0.536 19.553 19.000 0.028 0.000 1.025 54 A HN 0.722 nan 8.150 nan 0.000 0.490 55 S N 0.510 116.188 115.700 -0.036 0.000 2.575 55 S HA 0.370 4.840 4.470 0.000 0.000 0.295 55 S C 1.472 176.007 174.600 -0.108 0.000 1.267 55 S CA 1.282 59.445 58.200 -0.062 0.000 1.074 55 S CB -0.424 62.755 63.200 -0.035 0.000 0.829 55 S HN 2.486 nan 8.310 nan 0.000 0.497 56 G N 2.924 111.654 108.800 -0.117 0.000 2.213 56 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 56 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 56 G C 0.109 174.868 174.900 -0.234 0.000 0.991 56 G CA -0.027 44.999 45.100 -0.122 0.000 0.629 56 G HN 1.101 nan 8.290 nan 0.000 0.517 57 V N 4.472 124.134 119.914 -0.420 0.000 2.439 57 V HA 0.364 4.484 4.120 0.000 0.000 0.271 57 V C -0.790 175.133 176.094 -0.285 0.000 1.040 57 V CA -0.904 60.963 62.300 -0.722 0.000 1.002 57 V CB 0.884 32.029 31.823 -1.129 0.000 1.000 57 V HN 0.349 nan 8.190 nan 0.000 0.477 58 P HA 0.025 nan 4.420 nan 0.000 0.267 58 P C 1.018 178.403 177.300 0.142 0.000 1.200 58 P CA 0.114 63.276 63.100 0.102 0.000 0.772 58 P CB 0.703 32.531 31.700 0.214 0.000 0.855 59 S N 3.100 118.836 115.700 0.060 0.000 2.440 59 S HA -0.233 4.237 4.470 0.000 0.000 0.240 59 S C 1.576 176.188 174.600 0.020 0.000 1.014 59 S CA 0.949 59.167 58.200 0.030 0.000 0.980 59 S CB -0.829 62.373 63.200 0.003 0.000 0.775 59 S HN 0.643 nan 8.310 nan 0.000 0.499 60 R N -0.288 120.214 120.500 0.003 0.000 2.285 60 R HA 0.151 4.491 4.340 0.000 0.000 0.213 60 R C -0.290 175.879 176.300 -0.219 0.000 1.068 60 R CA 0.342 56.364 56.100 -0.130 0.000 1.004 60 R CB -0.619 29.555 30.300 -0.211 0.000 0.873 60 R HN 0.424 nan 8.270 nan 0.000 0.467 61 F N 1.789 121.710 119.950 -0.048 0.000 2.385 61 F HA 0.307 4.834 4.527 0.000 0.000 0.336 61 F C 0.601 176.330 175.800 -0.117 0.000 1.100 61 F CA -0.208 57.753 58.000 -0.066 0.000 1.116 61 F CB 1.639 40.621 39.000 -0.029 0.000 1.166 61 F HN 0.077 nan 8.300 nan 0.000 0.511 62 S N 0.990 116.710 115.700 0.034 0.000 2.570 62 S HA 0.908 5.378 4.470 0.000 0.000 0.270 62 S C -0.819 173.704 174.600 -0.128 0.000 1.149 62 S CA -0.848 57.317 58.200 -0.059 0.000 0.837 62 S CB 1.694 64.847 63.200 -0.080 0.000 1.124 62 S HN 0.964 nan 8.310 nan 0.000 0.465 63 G N -0.300 108.415 108.800 -0.142 0.000 2.571 63 G HA2 0.731 4.691 3.960 0.000 0.000 0.304 63 G HA3 0.731 4.691 3.960 0.000 0.000 0.304 63 G C -1.130 173.723 174.900 -0.077 0.000 1.314 63 G CA -0.598 44.412 45.100 -0.150 0.000 0.975 63 G HN 1.019 nan 8.290 nan 0.000 0.485 64 S N -0.778 114.915 115.700 -0.011 0.000 2.625 64 S HA 0.950 5.420 4.470 0.000 0.000 0.271 64 S C -0.196 174.410 174.600 0.010 0.000 1.161 64 S CA 0.552 58.743 58.200 -0.016 0.000 0.820 64 S CB 1.556 64.716 63.200 -0.067 0.000 1.137 64 S HN 2.496 nan 8.310 nan 0.000 0.470 65 G N 0.756 109.461 108.800 -0.158 0.000 2.351 65 G HA2 0.465 4.426 3.960 0.000 0.000 0.353 65 G HA3 0.465 4.426 3.960 0.000 0.000 0.353 65 G C -0.868 173.544 174.900 -0.812 0.000 1.358 65 G CA 0.250 45.032 45.100 -0.529 0.000 0.995 65 G HN 1.979 nan 8.290 nan 0.000 0.611 66 S N -1.572 113.490 115.700 -1.064 0.000 2.627 66 S HA 0.925 5.395 4.470 0.000 0.000 0.268 66 S C 1.044 175.407 174.600 -0.395 0.000 1.130 66 S CA 0.666 58.505 58.200 -0.602 0.000 0.819 66 S CB 1.109 64.157 63.200 -0.252 0.000 1.100 66 S HN 3.027 nan 8.310 nan 0.000 0.465 67 G N 1.486 110.242 108.800 -0.074 0.000 2.602 67 G HA2 -0.326 3.634 3.960 0.000 0.000 0.310 67 G HA3 -0.326 3.634 3.960 0.000 0.000 0.310 67 G C 0.834 175.816 174.900 0.138 0.000 1.183 67 G CA 1.698 46.812 45.100 0.023 0.000 0.979 67 G HN 2.362 nan 8.290 nan 0.000 0.545 68 T N -2.360 112.247 114.554 0.087 0.000 3.084 68 T HA 0.465 4.815 4.350 0.000 0.000 0.270 68 T C -0.123 174.669 174.700 0.153 0.000 1.008 68 T CA 0.952 63.143 62.100 0.151 0.000 0.900 68 T CB 0.533 69.458 68.868 0.095 0.000 1.084 68 T HN 0.453 nan 8.240 nan 0.000 0.538 69 D N 1.151 121.572 120.400 0.035 0.000 2.505 69 D HA 0.381 5.021 4.640 0.000 0.000 0.250 69 D C -1.406 174.808 176.300 -0.143 0.000 1.164 69 D CA -0.294 53.721 54.000 0.025 0.000 0.870 69 D CB 1.489 42.280 40.800 -0.015 0.000 1.160 69 D HN 0.324 nan 8.370 nan 0.000 0.549 70 Y N 0.255 120.625 120.300 0.117 0.000 2.524 70 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 70 Y C 0.920 177.008 175.900 0.313 0.000 1.012 70 Y CA -0.652 57.560 58.100 0.187 0.000 1.068 70 Y CB 2.330 40.913 38.460 0.204 0.000 1.249 70 Y HN 0.177 nan 8.280 nan 0.000 0.468 71 T N 0.182 114.966 114.554 0.383 0.000 2.883 71 T HA 0.737 5.087 4.350 0.000 0.000 0.296 71 T C -1.692 172.917 174.700 -0.152 0.000 1.117 71 T CA -0.921 61.293 62.100 0.190 0.000 1.006 71 T CB 1.855 70.739 68.868 0.028 0.000 1.191 71 T HN 0.670 nan 8.240 nan 0.000 0.508 72 L N 0.903 121.798 121.223 -0.546 0.000 2.409 72 L HA 0.763 5.103 4.340 0.000 0.000 0.272 72 L C -1.226 175.396 176.870 -0.414 0.000 0.980 72 L CA -0.270 54.094 54.840 -0.793 0.000 0.826 72 L CB 2.099 43.244 42.059 -1.524 0.000 1.268 72 L HN 0.954 nan 8.230 nan 0.000 0.407 73 T N 5.737 120.125 114.554 -0.276 0.000 2.861 73 T HA 0.566 4.916 4.350 0.000 0.000 0.287 73 T C -0.451 174.109 174.700 -0.234 0.000 1.003 73 T CA -0.249 61.721 62.100 -0.217 0.000 0.977 73 T CB 1.521 70.292 68.868 -0.161 0.000 0.996 73 T HN 0.398 nan 8.240 nan 0.000 0.448 74 I N 2.855 123.247 120.570 -0.297 0.000 2.328 74 I HA 0.191 4.361 4.170 0.000 0.000 0.287 74 I C 1.640 177.586 176.117 -0.285 0.000 1.012 74 I CA -0.564 60.470 61.300 -0.442 0.000 1.195 74 I CB 1.624 39.302 38.000 -0.536 0.000 1.350 74 I HN 0.791 nan 8.210 nan 0.000 0.464 75 S N 2.920 118.473 115.700 -0.246 0.000 2.399 75 S HA -0.118 4.352 4.470 0.000 0.000 0.231 75 S C 0.998 175.515 174.600 -0.138 0.000 1.022 75 S CA 0.771 58.875 58.200 -0.160 0.000 0.983 75 S CB -0.001 63.122 63.200 -0.127 0.000 0.803 75 S HN 0.599 nan 8.310 nan 0.000 0.480 76 S N 0.488 116.092 115.700 -0.161 0.000 2.461 76 S HA 0.374 4.844 4.470 0.000 0.000 0.216 76 S C -0.618 173.908 174.600 -0.123 0.000 1.201 76 S CA -0.774 57.357 58.200 -0.114 0.000 1.171 76 S CB 0.187 63.338 63.200 -0.081 0.000 1.169 76 S HN 0.508 nan 8.310 nan 0.000 0.456 77 L N 4.393 125.548 121.223 -0.113 0.000 2.667 77 L HA 0.099 4.439 4.340 0.000 0.000 0.278 77 L C -0.156 176.696 176.870 -0.031 0.000 1.217 77 L CA 0.652 55.442 54.840 -0.085 0.000 0.935 77 L CB 0.361 42.392 42.059 -0.047 0.000 1.193 77 L HN 0.669 nan 8.230 nan 0.000 0.493 78 Q N 6.721 126.521 119.800 -0.001 0.000 2.248 78 Q HA 0.354 4.694 4.340 0.000 0.000 0.263 78 Q C -1.533 174.525 176.000 0.096 0.000 1.007 78 Q CA -2.145 53.684 55.803 0.043 0.000 0.877 78 Q CB 1.180 29.954 28.738 0.060 0.000 1.315 78 Q HN 0.395 nan 8.270 nan 0.000 0.454 79 P HA -0.186 nan 4.420 nan 0.000 0.219 79 P C 0.606 178.072 177.300 0.278 0.000 1.146 79 P CA 1.181 64.362 63.100 0.136 0.000 0.808 79 P CB 0.578 32.319 31.700 0.068 0.000 0.779 80 E N -0.036 120.302 120.200 0.230 0.000 2.482 80 E HA -0.091 4.259 4.350 0.000 0.000 0.196 80 E C 1.081 177.763 176.600 0.137 0.000 1.047 80 E CA 0.514 57.053 56.400 0.231 0.000 0.869 80 E CB -0.649 29.153 29.700 0.169 0.000 0.836 80 E HN 0.124 nan 8.360 nan 0.000 0.520 81 D N -0.066 120.460 120.400 0.210 0.000 2.340 81 D HA -0.026 4.615 4.640 0.000 0.000 0.220 81 D C 0.096 176.504 176.300 0.181 0.000 1.039 81 D CA -0.058 54.092 54.000 0.250 0.000 0.866 81 D CB -0.288 40.697 40.800 0.309 0.000 0.913 81 D HN 0.269 nan 8.370 nan 0.000 0.523 82 F N 1.425 121.455 119.950 0.133 0.000 2.572 82 F HA 0.404 4.931 4.527 0.000 0.000 0.370 82 F C 0.223 176.046 175.800 0.038 0.000 1.103 82 F CA -0.957 57.105 58.000 0.102 0.000 1.286 82 F CB 0.478 39.507 39.000 0.049 0.000 1.105 82 F HN -0.026 nan 8.300 nan 0.000 0.583 83 A N 2.366 125.179 122.820 -0.013 0.000 2.330 83 A HA 0.529 4.849 4.320 0.000 0.000 0.294 83 A C -0.977 176.508 177.584 -0.166 0.000 1.004 83 A CA -0.816 51.063 52.037 -0.263 0.000 0.569 83 A CB -0.037 18.558 19.000 -0.675 0.000 1.464 83 A HN 0.858 nan 8.150 nan 0.000 0.565 84 T N 1.231 115.613 114.554 -0.287 0.000 2.771 84 T HA 0.623 4.973 4.350 0.000 0.000 0.281 84 T C -1.363 173.081 174.700 -0.427 0.000 0.982 84 T CA 0.292 62.246 62.100 -0.244 0.000 0.978 84 T CB 0.185 68.915 68.868 -0.230 0.000 0.930 84 T HN 0.371 nan 8.240 nan 0.000 0.447 85 Y N 2.129 122.327 120.300 -0.170 0.000 2.330 85 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 85 Y C -0.380 175.533 175.900 0.022 0.000 1.036 85 Y CA -0.977 57.125 58.100 0.004 0.000 1.125 85 Y CB 0.929 39.458 38.460 0.116 0.000 1.194 85 Y HN 0.574 nan 8.280 nan 0.000 0.469 86 Y N 1.959 122.516 120.300 0.429 0.000 2.393 86 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 86 Y C 0.227 176.307 175.900 0.299 0.000 0.988 86 Y CA -1.316 57.003 58.100 0.365 0.000 1.078 86 Y CB 1.209 39.883 38.460 0.357 0.000 1.203 86 Y HN 0.731 nan 8.280 nan 0.000 0.453 87 C N 2.091 121.424 119.300 0.056 0.000 2.335 87 C HA 0.831 5.291 4.460 0.000 0.000 0.363 87 C C -0.534 174.348 174.990 -0.180 0.000 1.198 87 C CA -0.587 58.056 59.018 -0.626 0.000 2.279 87 C CB 1.402 28.437 27.740 -1.175 0.000 2.334 87 C HN 0.849 nan 8.230 nan 0.000 0.559 88 Q N 1.082 120.707 119.800 -0.292 0.000 2.426 88 Q HA 0.464 4.804 4.340 0.000 0.000 0.278 88 Q C -1.928 173.941 176.000 -0.220 0.000 1.007 88 Q CA -0.019 55.610 55.803 -0.289 0.000 0.850 88 Q CB 2.484 30.967 28.738 -0.424 0.000 1.427 88 Q HN 1.019 nan 8.270 nan 0.000 0.391 89 Q N 1.456 121.149 119.800 -0.179 0.000 2.377 89 Q HA 0.597 4.937 4.340 0.000 0.000 0.271 89 Q C -0.447 175.595 176.000 0.069 0.000 1.077 89 Q CA -0.643 55.142 55.803 -0.029 0.000 0.820 89 Q CB 0.917 29.669 28.738 0.023 0.000 1.347 89 Q HN 0.727 nan 8.270 nan 0.000 0.444 90 W N 1.232 122.491 121.300 -0.069 0.000 2.846 90 W HA 0.544 5.204 4.660 0.000 0.000 0.391 90 W C -0.488 176.153 176.519 0.203 0.000 1.011 90 W CA -0.914 56.325 57.345 -0.177 0.000 1.832 90 W CB -0.960 28.158 29.460 -0.570 0.000 1.151 90 W HN 0.512 nan 8.180 nan 0.000 0.582 91 S N 0.373 116.412 115.700 0.565 0.000 2.458 91 S HA 0.332 4.802 4.470 0.000 0.000 0.223 91 S C 1.020 175.758 174.600 0.230 0.000 1.019 91 S CA 0.829 59.233 58.200 0.340 0.000 0.937 91 S CB 0.209 63.596 63.200 0.311 0.000 0.788 91 S HN 0.315 nan 8.310 nan 0.000 0.511 92 G N 1.088 110.034 108.800 0.244 0.000 2.524 92 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 92 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 92 G C -1.239 173.720 174.900 0.097 0.000 1.279 92 G CA -0.826 44.356 45.100 0.137 0.000 0.974 92 G HN 0.241 nan 8.290 nan 0.000 0.484 93 N N 1.804 120.491 118.700 -0.022 0.000 2.456 93 N HA 0.518 5.259 4.740 0.000 0.000 0.288 93 N C -2.276 173.192 175.510 -0.069 0.000 1.059 93 N CA -1.029 51.939 53.050 -0.138 0.000 0.946 93 N CB 2.166 40.524 38.487 -0.216 0.000 1.150 93 N HN 0.352 nan 8.380 nan 0.000 0.479 94 P HA 0.140 nan 4.420 nan 0.000 0.281 94 P C -0.500 176.810 177.300 0.017 0.000 1.249 94 P CA -0.459 62.568 63.100 -0.121 0.000 0.810 94 P CB 0.678 32.340 31.700 -0.063 0.000 1.008 95 W N 1.596 122.897 121.300 0.002 0.000 2.293 95 W HA 0.156 4.817 4.660 0.000 0.000 0.342 95 W C 0.771 177.267 176.519 -0.040 0.000 1.274 95 W CA 0.546 57.874 57.345 -0.028 0.000 1.290 95 W CB -0.659 28.772 29.460 -0.049 0.000 1.176 95 W HN 0.378 nan 8.180 nan 0.000 0.570 96 T N -0.110 114.514 114.554 0.118 0.000 2.868 96 T HA 0.715 5.065 4.350 0.000 0.000 0.306 96 T C -0.995 173.649 174.700 -0.094 0.000 1.224 96 T CA -0.911 61.242 62.100 0.088 0.000 1.012 96 T CB 1.742 70.684 68.868 0.124 0.000 1.221 96 T HN 0.014 nan 8.240 nan 0.000 0.499 97 F N 0.186 120.159 119.950 0.038 0.000 2.497 97 F HA 0.754 5.281 4.527 0.000 0.000 0.331 97 F C 1.271 177.121 175.800 0.084 0.000 1.060 97 F CA -0.554 57.470 58.000 0.041 0.000 0.989 97 F CB 1.183 40.161 39.000 -0.035 0.000 1.245 97 F HN 1.013 nan 8.300 nan 0.000 0.486 98 G N -0.216 108.770 108.800 0.311 0.000 2.580 98 G HA2 0.260 4.220 3.960 0.000 0.000 0.278 98 G HA3 0.260 4.220 3.960 0.000 0.000 0.278 98 G C 0.087 175.186 174.900 0.332 0.000 1.212 98 G CA -0.266 44.971 45.100 0.228 0.000 0.939 98 G HN 0.541 nan 8.290 nan 0.000 0.513 99 Q N -0.577 119.359 119.800 0.227 0.000 2.482 99 Q HA 0.290 4.630 4.340 0.000 0.000 0.209 99 Q C 1.189 177.288 176.000 0.166 0.000 0.961 99 Q CA 0.913 56.850 55.803 0.224 0.000 0.945 99 Q CB -0.560 28.259 28.738 0.135 0.000 1.012 99 Q HN 1.365 nan 8.270 nan 0.000 0.515 100 G N -0.769 108.078 108.800 0.077 0.000 2.716 100 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 100 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 100 G C -0.685 174.161 174.900 -0.090 0.000 1.337 100 G CA -0.279 44.669 45.100 -0.253 0.000 0.829 100 G HN 0.123 nan 8.290 nan 0.000 0.599 101 T N 2.074 116.609 114.554 -0.031 0.000 2.786 101 T HA 0.512 4.862 4.350 0.000 0.000 0.283 101 T C 0.338 175.079 174.700 0.068 0.000 0.992 101 T CA -0.513 61.626 62.100 0.065 0.000 0.954 101 T CB 1.490 70.445 68.868 0.146 0.000 0.934 101 T HN 0.669 nan 8.240 nan 0.000 0.440 102 K N 3.625 124.057 120.400 0.054 0.000 2.262 102 K HA 0.503 4.823 4.320 0.000 0.000 0.282 102 K C -0.245 176.436 176.600 0.135 0.000 1.066 102 K CA -0.623 55.711 56.287 0.078 0.000 0.901 102 K CB 0.486 33.022 32.500 0.060 0.000 1.089 102 K HN 0.508 nan 8.250 nan 0.000 0.476 103 V N 1.557 121.591 119.914 0.200 0.000 2.435 103 V HA 0.547 4.667 4.120 0.000 0.000 0.290 103 V C -0.477 175.761 176.094 0.239 0.000 1.030 103 V CA -0.765 61.658 62.300 0.204 0.000 0.881 103 V CB 1.484 33.443 31.823 0.226 0.000 0.983 103 V HN 0.835 nan 8.190 nan 0.000 0.445 104 E N 4.587 124.913 120.200 0.209 0.000 2.299 104 E HA 0.501 4.851 4.350 0.000 0.000 0.265 104 E C -1.626 175.090 176.600 0.193 0.000 0.911 104 E CA -0.878 55.664 56.400 0.236 0.000 0.789 104 E CB 2.342 32.203 29.700 0.270 0.000 1.246 104 E HN 0.684 nan 8.360 nan 0.000 0.427 105 I N 2.541 123.207 120.570 0.160 0.000 2.359 105 I HA 0.322 4.492 4.170 0.000 0.000 0.294 105 I C 0.700 176.847 176.117 0.051 0.000 0.987 105 I CA -0.652 60.701 61.300 0.089 0.000 1.225 105 I CB 1.018 39.041 38.000 0.039 0.000 1.366 105 I HN 0.380 nan 8.210 nan 0.000 0.466 106 K N 6.157 126.578 120.400 0.034 0.000 2.202 106 K HA 0.573 4.893 4.320 0.000 0.000 0.264 106 K C -0.020 176.435 176.600 -0.242 0.000 1.010 106 K CA -0.425 55.846 56.287 -0.025 0.000 0.940 106 K CB 1.318 33.858 32.500 0.068 0.000 0.983 106 K HN 0.693 nan 8.250 nan 0.000 0.475 114 D N 0.981 121.498 120.400 0.194 0.000 2.443 114 D HA 0.505 5.145 4.640 0.000 0.000 0.239 114 D C 0.336 176.786 176.300 0.250 0.000 1.136 114 D CA 1.628 55.822 54.000 0.323 0.000 0.879 114 D CB 1.247 42.192 40.800 0.241 0.000 1.195 114 D HN 1.056 nan 8.370 nan 0.000 0.443 115 A N 1.124 124.138 122.820 0.323 0.000 2.427 115 A HA 0.708 5.029 4.320 0.000 0.000 0.298 115 A C -0.479 177.257 177.584 0.254 0.000 1.036 115 A CA -0.716 51.459 52.037 0.230 0.000 0.701 115 A CB 1.444 20.548 19.000 0.173 0.000 1.250 115 A HN 0.562 nan 8.150 nan 0.000 0.412 116 A N 3.446 126.374 122.820 0.181 0.000 2.407 116 A HA 0.711 5.031 4.320 0.000 0.000 0.248 116 A C -2.264 175.374 177.584 0.090 0.000 1.082 116 A CA -1.238 50.880 52.037 0.134 0.000 0.785 116 A CB -0.254 18.811 19.000 0.108 0.000 1.020 116 A HN 0.600 nan 8.150 nan 0.000 0.489 117 P HA 0.216 nan 4.420 nan 0.000 0.284 117 P C -0.590 176.741 177.300 0.052 0.000 1.253 117 P CA -0.024 63.113 63.100 0.061 0.000 0.800 117 P CB 0.937 32.540 31.700 -0.162 0.000 0.961 118 T N 2.559 117.170 114.554 0.096 0.000 2.728 118 T HA 0.310 4.660 4.350 0.000 0.000 0.296 118 T C 0.343 175.095 174.700 0.085 0.000 0.940 118 T CA -0.317 61.828 62.100 0.076 0.000 1.013 118 T CB 0.147 69.065 68.868 0.084 0.000 0.912 118 T HN 0.302 nan 8.240 nan 0.000 0.484 119 V N 1.892 121.833 119.914 0.045 0.000 2.472 119 V HA 0.870 4.990 4.120 0.000 0.000 0.290 119 V C -0.214 175.896 176.094 0.027 0.000 1.037 119 V CA -0.610 61.712 62.300 0.037 0.000 0.908 119 V CB 1.741 33.546 31.823 -0.029 0.000 0.985 119 V HN 0.738 nan 8.190 nan 0.000 0.454 120 S N 5.675 121.405 115.700 0.051 0.000 2.557 120 S HA 0.683 5.153 4.470 0.000 0.000 0.291 120 S C -0.614 173.859 174.600 -0.212 0.000 1.116 120 S CA -0.428 57.721 58.200 -0.084 0.000 0.992 120 S CB 1.620 64.854 63.200 0.056 0.000 1.028 120 S HN 1.004 nan 8.310 nan 0.000 0.484 121 I N 2.696 123.053 120.570 -0.356 0.000 2.562 121 I HA 0.682 4.852 4.170 0.000 0.000 0.301 121 I C -1.842 173.943 176.117 -0.553 0.000 1.003 121 I CA -1.051 60.126 61.300 -0.205 0.000 1.127 121 I CB 0.896 38.951 38.000 0.092 0.000 1.304 121 I HN 0.554 nan 8.210 nan 0.000 0.446 122 F N 6.623 126.568 119.950 -0.009 0.000 2.536 122 F HA 0.536 5.063 4.527 0.000 0.000 0.322 122 F C -2.334 173.306 175.800 -0.265 0.000 1.144 122 F CA -2.045 55.863 58.000 -0.153 0.000 0.924 122 F CB 1.445 40.364 39.000 -0.134 0.000 1.181 122 F HN 0.266 nan 8.300 nan 0.000 0.438 123 P HA 0.239 nan 4.420 nan 0.000 0.274 123 P C -2.564 174.580 177.300 -0.259 0.000 1.256 123 P CA -1.187 61.550 63.100 -0.605 0.000 0.795 123 P CB 0.135 31.268 31.700 -0.946 0.000 1.038 124 P HA 0.019 nan 4.420 nan 0.000 0.268 124 P C -0.089 177.087 177.300 -0.205 0.000 1.208 124 P CA 0.235 63.138 63.100 -0.329 0.000 0.777 124 P CB 0.258 31.587 31.700 -0.619 0.000 0.875 125 S N 0.750 116.352 115.700 -0.163 0.000 2.580 125 S HA 0.121 4.591 4.470 0.000 0.000 0.274 125 S C 1.421 175.965 174.600 -0.093 0.000 1.329 125 S CA 0.071 58.206 58.200 -0.108 0.000 1.036 125 S CB 0.033 63.176 63.200 -0.094 0.000 0.919 125 S HN 0.471 nan 8.310 nan 0.000 0.515 126 S N 3.040 118.705 115.700 -0.057 0.000 2.453 126 S HA -0.012 4.458 4.470 0.000 0.000 0.231 126 S C 1.260 175.837 174.600 -0.039 0.000 1.005 126 S CA 0.609 58.787 58.200 -0.036 0.000 0.949 126 S CB -0.433 62.759 63.200 -0.013 0.000 0.774 126 S HN 0.846 nan 8.310 nan 0.000 0.510 127 E N 1.062 121.235 120.200 -0.045 0.000 2.204 127 E HA -0.157 4.193 4.350 0.000 0.000 0.194 127 E C 2.211 178.781 176.600 -0.050 0.000 0.989 127 E CA 1.006 57.381 56.400 -0.041 0.000 0.824 127 E CB -0.113 29.562 29.700 -0.041 0.000 0.756 127 E HN 0.773 nan 8.360 nan 0.000 0.477 128 Q N 0.738 120.496 119.800 -0.069 0.000 2.123 128 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 128 Q C 2.231 178.185 176.000 -0.076 0.000 0.958 128 Q CA 0.372 56.127 55.803 -0.080 0.000 0.841 128 Q CB 0.117 28.789 28.738 -0.111 0.000 0.915 128 Q HN 0.241 nan 8.270 nan 0.000 0.455 129 L N 1.181 122.355 121.223 -0.081 0.000 2.081 129 L HA -0.206 4.134 4.340 0.000 0.000 0.212 129 L C 2.624 179.477 176.870 -0.029 0.000 1.080 129 L CA 1.828 56.634 54.840 -0.057 0.000 0.754 129 L CB -0.909 41.130 42.059 -0.034 0.000 0.893 129 L HN 0.477 nan 8.230 nan 0.000 0.433 130 T N -5.049 109.490 114.554 -0.026 0.000 2.977 130 T HA -0.113 4.238 4.350 0.000 0.000 0.271 130 T C 1.479 176.168 174.700 -0.018 0.000 1.105 130 T CA 1.286 63.377 62.100 -0.016 0.000 1.116 130 T CB -0.187 68.671 68.868 -0.016 0.000 0.878 130 T HN 0.182 nan 8.240 nan 0.000 0.509 131 S N 0.046 115.730 115.700 -0.026 0.000 2.575 131 S HA 0.538 5.008 4.470 0.000 0.000 0.237 131 S C 1.672 176.257 174.600 -0.025 0.000 0.975 131 S CA -0.076 58.109 58.200 -0.025 0.000 0.960 131 S CB 0.140 63.322 63.200 -0.030 0.000 0.822 131 S HN 0.911 nan 8.310 nan 0.000 0.472 132 G N 1.191 109.977 108.800 -0.022 0.000 2.284 132 G HA2 -0.202 3.758 3.960 0.000 0.000 0.247 132 G HA3 -0.202 3.758 3.960 0.000 0.000 0.247 132 G C 0.380 175.263 174.900 -0.029 0.000 1.012 132 G CA -0.204 44.885 45.100 -0.018 0.000 0.618 132 G HN 0.823 nan 8.290 nan 0.000 0.521 133 G N -0.533 108.237 108.800 -0.050 0.000 2.488 133 G HA2 0.806 4.766 3.960 0.000 0.000 0.318 133 G HA3 0.806 4.766 3.960 0.000 0.000 0.318 133 G C -0.241 174.585 174.900 -0.123 0.000 1.188 133 G CA 0.128 45.184 45.100 -0.073 0.000 0.944 133 G HN 1.713 nan 8.290 nan 0.000 0.495 134 A N 0.370 123.088 122.820 -0.170 0.000 2.547 134 A HA 0.650 4.970 4.320 0.000 0.000 0.279 134 A C -0.363 177.029 177.584 -0.320 0.000 1.088 134 A CA -0.443 51.405 52.037 -0.316 0.000 0.796 134 A CB 0.990 19.732 19.000 -0.430 0.000 1.308 134 A HN 0.718 nan 8.150 nan 0.000 0.415 135 S N 0.843 116.364 115.700 -0.299 0.000 2.451 135 S HA 0.655 5.125 4.470 0.000 0.000 0.301 135 S C -0.109 174.317 174.600 -0.290 0.000 1.116 135 S CA -0.532 57.508 58.200 -0.268 0.000 1.093 135 S CB 1.579 64.662 63.200 -0.194 0.000 1.017 135 S HN 0.679 nan 8.310 nan 0.000 0.482 136 V N 3.527 123.252 119.914 -0.315 0.000 2.459 136 V HA 0.546 4.666 4.120 0.000 0.000 0.295 136 V C -0.285 175.716 176.094 -0.155 0.000 1.029 136 V CA -0.646 61.524 62.300 -0.217 0.000 0.874 136 V CB 1.608 33.282 31.823 -0.248 0.000 0.985 136 V HN 0.660 nan 8.190 nan 0.000 0.438 137 V N 3.386 123.309 119.914 0.015 0.000 2.628 137 V HA 0.533 4.653 4.120 0.000 0.000 0.306 137 V C -0.421 175.753 176.094 0.132 0.000 1.045 137 V CA -0.486 61.813 62.300 -0.001 0.000 0.905 137 V CB 1.917 33.599 31.823 -0.235 0.000 0.997 137 V HN 1.028 nan 8.190 nan 0.000 0.436 138 C N 5.871 125.217 119.300 0.076 0.000 2.397 138 C HA 0.739 5.200 4.460 0.000 0.000 0.325 138 C C -1.040 173.898 174.990 -0.086 0.000 1.201 138 C CA -0.660 58.373 59.018 0.025 0.000 1.377 138 C CB 0.019 27.775 27.740 0.027 0.000 2.038 138 C HN 0.664 nan 8.230 nan 0.000 0.457 139 F N 5.773 125.844 119.950 0.202 0.000 2.420 139 F HA 0.668 5.195 4.527 0.000 0.000 0.342 139 F C -0.021 175.839 175.800 0.100 0.000 1.113 139 F CA -0.946 57.146 58.000 0.154 0.000 1.059 139 F CB 1.369 40.488 39.000 0.198 0.000 1.128 139 F HN 0.279 nan 8.300 nan 0.000 0.475 140 L N 4.217 125.621 121.223 0.302 0.000 2.337 140 L HA 0.358 4.698 4.340 0.000 0.000 0.269 140 L C -0.432 176.655 176.870 0.361 0.000 1.018 140 L CA -0.204 54.760 54.840 0.206 0.000 0.876 140 L CB 0.561 42.639 42.059 0.031 0.000 1.236 140 L HN 0.529 nan 8.230 nan 0.000 0.436 141 N N 1.891 120.763 118.700 0.287 0.000 2.466 141 N HA 0.337 5.077 4.740 0.000 0.000 0.294 141 N C -0.408 175.234 175.510 0.220 0.000 1.129 141 N CA -0.931 52.258 53.050 0.232 0.000 0.931 141 N CB 0.654 39.210 38.487 0.115 0.000 1.193 141 N HN 0.463 nan 8.380 nan 0.000 0.500 142 N N 0.549 119.299 118.700 0.084 0.000 2.678 142 N HA -0.222 4.518 4.740 0.000 0.000 0.268 142 N C -1.411 174.148 175.510 0.082 0.000 1.010 142 N CA 0.713 53.764 53.050 0.002 0.000 0.784 142 N CB -1.312 37.179 38.487 0.007 0.000 0.905 142 N HN 0.372 nan 8.380 nan 0.000 0.552 143 F N -1.780 118.215 119.950 0.076 0.000 2.613 143 F HA 0.872 5.400 4.527 0.000 0.000 0.342 143 F C -0.214 175.734 175.800 0.247 0.000 1.066 143 F CA -1.536 56.485 58.000 0.036 0.000 1.002 143 F CB 1.310 40.163 39.000 -0.245 0.000 1.319 143 F HN 0.046 nan 8.300 nan 0.000 0.495 144 Y N 0.394 120.913 120.300 0.364 0.000 2.465 144 Y HA 0.442 4.993 4.550 0.000 0.000 0.323 144 Y C -3.064 173.125 175.900 0.482 0.000 1.191 144 Y CA -2.125 56.199 58.100 0.373 0.000 1.082 144 Y CB 2.055 40.639 38.460 0.207 0.000 1.334 144 Y HN 0.424 nan 8.280 nan 0.000 0.449 145 P HA 0.096 nan 4.420 nan 0.000 0.274 145 P C -0.586 176.606 177.300 -0.179 0.000 1.264 145 P CA 0.084 62.647 63.100 -0.896 0.000 0.795 145 P CB 0.631 32.005 31.700 -0.545 0.000 1.064 146 K N -0.944 119.175 120.400 -0.468 0.000 2.505 146 K HA 0.120 4.440 4.320 0.000 0.000 0.192 146 K C -0.265 176.319 176.600 -0.025 0.000 1.025 146 K CA 0.730 56.788 56.287 -0.383 0.000 1.086 146 K CB -0.726 30.885 32.500 -1.482 0.000 0.840 146 K HN 0.189 nan 8.250 nan 0.000 0.514 147 D N 1.354 121.746 120.400 -0.013 0.000 2.295 147 D HA 0.277 4.917 4.640 0.000 0.000 0.248 147 D C -0.423 175.932 176.300 0.091 0.000 1.154 147 D CA -0.034 53.953 54.000 -0.023 0.000 0.857 147 D CB 1.101 41.846 40.800 -0.092 0.000 1.117 147 D HN 0.202 nan 8.370 nan 0.000 0.468 148 I N 1.746 122.343 120.570 0.045 0.000 3.004 148 I HA 0.258 4.429 4.170 0.000 0.000 0.305 148 I C -1.665 174.462 176.117 0.017 0.000 1.312 148 I CA -0.718 60.582 61.300 0.000 0.000 0.992 148 I CB 2.706 40.541 38.000 -0.275 0.000 1.282 148 I HN 0.156 nan 8.210 nan 0.000 0.449 149 N N 4.495 123.184 118.700 -0.018 0.000 2.310 149 N HA 0.537 5.277 4.740 0.000 0.000 0.292 149 N C -2.171 173.310 175.510 -0.049 0.000 1.049 149 N CA -0.248 52.801 53.050 -0.001 0.000 0.849 149 N CB 2.603 41.085 38.487 -0.008 0.000 1.532 149 N HN 0.315 nan 8.380 nan 0.000 0.479 150 V N 3.186 123.077 119.914 -0.039 0.000 2.531 150 V HA 0.493 4.613 4.120 0.000 0.000 0.301 150 V C -0.495 175.515 176.094 -0.139 0.000 1.034 150 V CA -0.654 61.560 62.300 -0.142 0.000 0.865 150 V CB 1.774 33.495 31.823 -0.171 0.000 0.995 150 V HN 0.552 nan 8.190 nan 0.000 0.424 151 K N 3.590 123.859 120.400 -0.219 0.000 2.397 151 K HA 0.505 4.825 4.320 0.000 0.000 0.253 151 K C -1.625 174.838 176.600 -0.229 0.000 0.932 151 K CA -0.470 55.740 56.287 -0.128 0.000 0.795 151 K CB 2.376 34.840 32.500 -0.060 0.000 1.159 151 K HN 0.549 nan 8.250 nan 0.000 0.424 152 W N 2.304 123.607 121.300 0.005 0.000 2.417 152 W HA 0.356 5.017 4.660 0.000 0.000 0.317 152 W C 0.126 176.639 176.519 -0.011 0.000 1.121 152 W CA -0.380 56.972 57.345 0.010 0.000 1.208 152 W CB 1.203 30.682 29.460 0.032 0.000 1.253 152 W HN 0.257 nan 8.180 nan 0.000 0.533 153 K N 5.491 126.020 120.400 0.215 0.000 2.616 153 K HA 0.355 4.675 4.320 0.000 0.000 0.241 153 K C -0.803 175.794 176.600 -0.005 0.000 0.961 153 K CA -0.585 55.742 56.287 0.065 0.000 0.942 153 K CB 0.440 32.936 32.500 -0.006 0.000 1.153 153 K HN 0.616 nan 8.250 nan 0.000 0.452 154 I N 1.036 121.553 120.570 -0.089 0.000 2.352 154 I HA 0.266 4.436 4.170 0.000 0.000 0.290 154 I C -0.469 175.424 176.117 -0.373 0.000 1.036 154 I CA -0.299 60.801 61.300 -0.334 0.000 1.336 154 I CB 0.812 38.563 38.000 -0.415 0.000 1.407 154 I HN 0.650 nan 8.210 nan 0.000 0.497 155 D N 5.366 125.524 120.400 -0.403 0.000 2.692 155 D HA -0.221 4.419 4.640 0.000 0.000 0.233 155 D C 1.301 177.493 176.300 -0.180 0.000 1.172 155 D CA 1.599 55.435 54.000 -0.275 0.000 0.636 155 D CB -0.856 39.790 40.800 -0.256 0.000 1.028 155 D HN 1.297 nan 8.370 nan 0.000 0.419 156 G N -0.686 108.025 108.800 -0.147 0.000 2.328 156 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 156 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 156 G C 0.378 175.227 174.900 -0.085 0.000 1.014 156 G CA 0.851 45.891 45.100 -0.099 0.000 0.620 156 G HN 1.228 nan 8.290 nan 0.000 0.530 157 S N 0.521 116.157 115.700 -0.107 0.000 2.438 157 S HA 0.598 5.068 4.470 0.000 0.000 0.293 157 S C 0.016 174.578 174.600 -0.063 0.000 1.141 157 S CA 0.239 58.390 58.200 -0.082 0.000 1.080 157 S CB 2.160 65.302 63.200 -0.095 0.000 0.978 157 S HN 0.686 nan 8.310 nan 0.000 0.479 158 E N 2.333 122.516 120.200 -0.027 0.000 2.481 158 E HA 0.013 4.363 4.350 0.000 0.000 0.263 158 E C -0.201 176.412 176.600 0.021 0.000 0.992 158 E CA -0.049 56.358 56.400 0.010 0.000 0.938 158 E CB 0.494 30.203 29.700 0.015 0.000 0.933 158 E HN 0.604 nan 8.360 nan 0.000 0.453 159 R N 2.539 123.082 120.500 0.072 0.000 2.604 159 R HA 0.136 4.476 4.340 0.000 0.000 0.281 159 R C -1.556 174.816 176.300 0.121 0.000 1.020 159 R CA -0.393 55.748 56.100 0.069 0.000 0.899 159 R CB 1.484 31.810 30.300 0.043 0.000 1.205 159 R HN 0.833 nan 8.270 nan 0.000 0.450 160 Q N 2.605 122.457 119.800 0.086 0.000 3.693 160 Q HA 0.291 4.631 4.340 0.000 0.000 0.226 160 Q C -1.065 174.972 176.000 0.062 0.000 0.757 160 Q CA -0.561 55.302 55.803 0.100 0.000 0.891 160 Q CB 0.462 29.277 28.738 0.129 0.000 1.561 160 Q HN 0.492 nan 8.270 nan 0.000 0.390 161 N N 0.608 119.329 118.700 0.035 0.000 2.510 161 N HA 0.072 4.812 4.740 0.000 0.000 0.186 161 N C 0.668 176.183 175.510 0.009 0.000 1.051 161 N CA 1.140 54.205 53.050 0.025 0.000 0.877 161 N CB 1.045 39.545 38.487 0.023 0.000 1.183 161 N HN 0.484 nan 8.380 nan 0.000 0.443 162 G N 1.446 110.236 108.800 -0.016 0.000 4.637 162 G HA2 0.422 4.382 3.960 0.000 0.000 0.308 162 G HA3 0.422 4.382 3.960 0.000 0.000 0.308 162 G C -0.566 174.287 174.900 -0.079 0.000 1.377 162 G CA -0.081 44.994 45.100 -0.042 0.000 1.176 162 G HN -0.101 nan 8.290 nan 0.000 0.601 163 V N 1.506 121.400 119.914 -0.033 0.000 2.417 163 V HA 0.512 4.632 4.120 0.000 0.000 0.291 163 V C -0.203 175.900 176.094 0.015 0.000 1.024 163 V CA -0.642 61.645 62.300 -0.020 0.000 0.861 163 V CB 1.703 33.582 31.823 0.093 0.000 0.985 163 V HN 0.283 nan 8.190 nan 0.000 0.436 164 L N 5.145 126.362 121.223 -0.011 0.000 2.376 164 L HA 0.566 4.906 4.340 0.000 0.000 0.275 164 L C -0.430 176.396 176.870 -0.073 0.000 0.987 164 L CA -0.386 54.441 54.840 -0.022 0.000 0.828 164 L CB 1.930 43.971 42.059 -0.030 0.000 1.249 164 L HN 0.656 nan 8.230 nan 0.000 0.409 165 N N 1.158 119.759 118.700 -0.164 0.000 2.384 165 N HA 0.611 5.351 4.740 0.000 0.000 0.301 165 N C -1.042 174.050 175.510 -0.698 0.000 1.133 165 N CA -0.527 52.243 53.050 -0.467 0.000 0.853 165 N CB 2.185 40.259 38.487 -0.687 0.000 1.241 165 N HN 0.380 nan 8.380 nan 0.000 0.502 166 S N 0.625 115.860 115.700 -0.776 0.000 2.575 166 S HA 0.498 4.968 4.470 0.000 0.000 0.278 166 S C -1.867 172.458 174.600 -0.458 0.000 1.139 166 S CA -0.694 57.225 58.200 -0.468 0.000 0.954 166 S CB 0.621 63.745 63.200 -0.126 0.000 1.054 166 S HN 0.484 nan 8.310 nan 0.000 0.483 167 W N 3.037 124.417 121.300 0.133 0.000 2.666 167 W HA 0.391 5.051 4.660 0.000 0.000 0.334 167 W C 0.501 177.102 176.519 0.137 0.000 1.051 167 W CA -0.822 56.619 57.345 0.159 0.000 1.224 167 W CB 1.584 31.136 29.460 0.154 0.000 1.405 167 W HN 0.759 nan 8.180 nan 0.000 0.513 168 T N -1.441 113.315 114.554 0.336 0.000 2.874 168 T HA 0.228 4.578 4.350 0.000 0.000 0.281 168 T C 0.073 174.921 174.700 0.247 0.000 0.994 168 T CA -0.516 61.712 62.100 0.213 0.000 1.015 168 T CB 1.903 70.838 68.868 0.111 0.000 1.028 168 T HN 0.214 nan 8.240 nan 0.000 0.523 169 D N 0.179 120.673 120.400 0.157 0.000 2.414 169 D HA 0.106 4.746 4.640 0.000 0.000 0.251 169 D C 0.280 176.558 176.300 -0.037 0.000 1.252 169 D CA -0.252 53.840 54.000 0.152 0.000 0.999 169 D CB 0.707 41.582 40.800 0.125 0.000 1.093 169 D HN 0.683 nan 8.370 nan 0.000 0.515 170 Q N 0.979 120.657 119.800 -0.204 0.000 2.300 170 Q HA -0.056 4.284 4.340 0.000 0.000 0.280 170 Q C -0.254 175.355 176.000 -0.651 0.000 1.033 170 Q CA -0.046 55.288 55.803 -0.783 0.000 0.903 170 Q CB 0.598 28.900 28.738 -0.728 0.000 1.195 170 Q HN 0.289 nan 8.270 nan 0.000 0.386 171 D N 1.958 121.998 120.400 -0.600 0.000 2.487 171 D HA -0.067 4.574 4.640 0.000 0.000 0.243 171 D C 0.599 176.612 176.300 -0.478 0.000 1.154 171 D CA 0.392 54.143 54.000 -0.414 0.000 0.876 171 D CB 0.906 41.519 40.800 -0.313 0.000 1.161 171 D HN 0.724 nan 8.370 nan 0.000 0.478 172 S N 3.305 118.801 115.700 -0.339 0.000 2.515 172 S HA -0.087 4.383 4.470 0.000 0.000 0.231 172 S C 1.317 175.854 174.600 -0.106 0.000 0.987 172 S CA 0.586 58.655 58.200 -0.219 0.000 0.936 172 S CB 0.263 63.520 63.200 0.095 0.000 0.766 172 S HN 0.475 nan 8.310 nan 0.000 0.528 173 K N 1.196 121.520 120.400 -0.127 0.000 2.190 173 K HA 0.072 4.392 4.320 0.000 0.000 0.202 173 K C 0.902 177.440 176.600 -0.104 0.000 1.045 173 K CA 1.091 57.328 56.287 -0.083 0.000 0.976 173 K CB 0.043 32.504 32.500 -0.065 0.000 0.849 173 K HN 0.510 nan 8.250 nan 0.000 0.468 174 D N -1.038 119.274 120.400 -0.146 0.000 2.513 174 D HA 0.091 4.731 4.640 0.000 0.000 0.222 174 D C -0.303 175.876 176.300 -0.203 0.000 1.210 174 D CA -0.109 53.805 54.000 -0.143 0.000 0.825 174 D CB 0.628 41.362 40.800 -0.109 0.000 1.037 174 D HN -0.102 nan 8.370 nan 0.000 0.506 175 S N -0.673 114.858 115.700 -0.282 0.000 3.445 175 S HA -0.195 4.275 4.470 0.000 0.000 0.319 175 S C 0.735 175.107 174.600 -0.380 0.000 1.209 175 S CA 1.234 59.217 58.200 -0.363 0.000 0.934 175 S CB -2.470 60.555 63.200 -0.291 0.000 0.999 175 S HN 0.843 nan 8.310 nan 0.000 0.582 176 T N -1.587 112.760 114.554 -0.346 0.000 2.852 176 T HA 0.744 5.094 4.350 0.000 0.000 0.281 176 T C -0.300 174.066 174.700 -0.556 0.000 0.993 176 T CA -0.516 61.423 62.100 -0.269 0.000 0.933 176 T CB 0.822 69.595 68.868 -0.159 0.000 1.187 176 T HN 0.186 nan 8.240 nan 0.000 0.559 177 Y N -1.119 118.906 120.300 -0.459 0.000 2.553 177 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 177 Y C 0.046 175.435 175.900 -0.851 0.000 1.019 177 Y CA -0.803 56.923 58.100 -0.622 0.000 1.032 177 Y CB 2.840 40.865 38.460 -0.726 0.000 1.284 177 Y HN 0.852 nan 8.280 nan 0.000 0.466 178 S N 2.705 118.336 115.700 -0.115 0.000 2.588 178 S HA 0.854 5.325 4.470 0.000 0.000 0.275 178 S C -1.208 173.628 174.600 0.393 0.000 1.130 178 S CA -0.986 57.334 58.200 0.200 0.000 0.855 178 S CB 2.191 65.451 63.200 0.101 0.000 1.116 178 S HN 0.641 nan 8.310 nan 0.000 0.472 179 M N 0.106 119.962 119.600 0.427 0.000 2.534 179 M HA 0.750 5.230 4.480 0.000 0.000 0.280 179 M C -1.348 175.051 176.300 0.166 0.000 1.217 179 M CA -0.563 54.869 55.300 0.219 0.000 0.893 179 M CB 2.073 34.777 32.600 0.174 0.000 1.730 179 M HN 0.580 nan 8.290 nan 0.000 0.483 180 S N 1.147 116.881 115.700 0.056 0.000 2.536 180 S HA 0.832 5.302 4.470 0.000 0.000 0.298 180 S C -0.952 173.628 174.600 -0.033 0.000 1.083 180 S CA -0.598 57.679 58.200 0.129 0.000 0.995 180 S CB 2.003 65.377 63.200 0.290 0.000 1.058 180 S HN 0.914 nan 8.310 nan 0.000 0.488 181 S N 1.397 117.125 115.700 0.046 0.000 2.552 181 S HA 0.660 5.130 4.470 0.000 0.000 0.314 181 S C -1.033 173.703 174.600 0.226 0.000 1.099 181 S CA -0.439 57.851 58.200 0.150 0.000 1.070 181 S CB 0.979 64.350 63.200 0.286 0.000 0.998 181 S HN 0.814 nan 8.310 nan 0.000 0.474 182 T N 5.301 119.892 114.554 0.063 0.000 2.791 182 T HA 0.427 4.777 4.350 0.000 0.000 0.288 182 T C -0.902 173.658 174.700 -0.234 0.000 0.999 182 T CA -0.405 61.645 62.100 -0.083 0.000 0.952 182 T CB 0.956 69.768 68.868 -0.093 0.000 0.938 182 T HN 0.517 nan 8.240 nan 0.000 0.444 183 L N 4.396 125.306 121.223 -0.522 0.000 2.262 183 L HA 0.535 4.875 4.340 0.000 0.000 0.288 183 L C -0.273 176.363 176.870 -0.390 0.000 1.035 183 L CA 0.072 54.536 54.840 -0.626 0.000 0.820 183 L CB 0.661 41.987 42.059 -1.222 0.000 1.204 183 L HN 0.530 nan 8.230 nan 0.000 0.424 184 T N 6.797 121.205 114.554 -0.244 0.000 2.749 184 T HA 0.653 5.003 4.350 0.000 0.000 0.287 184 T C -0.084 174.544 174.700 -0.119 0.000 0.970 184 T CA -0.255 61.740 62.100 -0.175 0.000 0.980 184 T CB 0.586 69.379 68.868 -0.126 0.000 0.924 184 T HN 0.481 nan 8.240 nan 0.000 0.456 185 L N 1.882 123.043 121.223 -0.103 0.000 2.257 185 L HA 0.691 5.031 4.340 0.000 0.000 0.257 185 L C 0.857 177.712 176.870 -0.024 0.000 1.033 185 L CA -1.412 53.412 54.840 -0.027 0.000 0.835 185 L CB 1.812 43.898 42.059 0.046 0.000 1.398 185 L HN 0.585 nan 8.230 nan 0.000 0.429 186 T N -3.338 111.225 114.554 0.015 0.000 2.899 186 T HA 0.167 4.517 4.350 0.000 0.000 0.284 186 T C 0.804 175.530 174.700 0.044 0.000 1.004 186 T CA -0.581 61.526 62.100 0.011 0.000 1.043 186 T CB 1.501 70.378 68.868 0.015 0.000 1.013 186 T HN 0.736 nan 8.240 nan 0.000 0.518 187 K N 0.810 121.228 120.400 0.031 0.000 2.113 187 K HA -0.229 4.091 4.320 0.000 0.000 0.208 187 K C 1.234 177.902 176.600 0.113 0.000 1.047 187 K CA 2.318 58.650 56.287 0.075 0.000 0.928 187 K CB -0.436 32.089 32.500 0.041 0.000 0.716 187 K HN 0.746 nan 8.250 nan 0.000 0.446 188 D N 0.350 120.787 120.400 0.061 0.000 2.097 188 D HA -0.134 4.506 4.640 0.000 0.000 0.197 188 D C 1.716 178.030 176.300 0.024 0.000 0.984 188 D CA 1.486 55.507 54.000 0.035 0.000 0.826 188 D CB 0.004 40.811 40.800 0.012 0.000 0.973 188 D HN 0.367 nan 8.370 nan 0.000 0.460 189 E N -0.168 120.060 120.200 0.048 0.000 2.058 189 E HA -0.251 4.099 4.350 0.000 0.000 0.194 189 E C 1.943 178.599 176.600 0.095 0.000 0.997 189 E CA 0.891 57.318 56.400 0.045 0.000 0.801 189 E CB -0.319 29.448 29.700 0.113 0.000 0.746 189 E HN 0.375 nan 8.360 nan 0.000 0.450 190 Y N 2.016 122.355 120.300 0.065 0.000 2.193 190 Y HA -0.231 4.319 4.550 0.000 0.000 0.285 190 Y C 1.712 177.704 175.900 0.153 0.000 1.166 190 Y CA 1.802 59.980 58.100 0.130 0.000 1.181 190 Y CB 0.024 38.477 38.460 -0.012 0.000 0.976 190 Y HN -0.000 nan 8.280 nan 0.000 0.520 191 E N -0.753 119.435 120.200 -0.020 0.000 2.435 191 E HA -0.097 4.253 4.350 0.000 0.000 0.195 191 E C 2.019 178.532 176.600 -0.146 0.000 1.029 191 E CA 0.253 56.587 56.400 -0.109 0.000 0.865 191 E CB 0.024 29.724 29.700 -0.000 0.000 0.833 191 E HN 0.294 nan 8.360 nan 0.000 0.510 192 R N 0.470 120.840 120.500 -0.216 0.000 2.115 192 R HA -0.039 4.301 4.340 0.000 0.000 0.226 192 R C 0.757 176.780 176.300 -0.463 0.000 1.100 192 R CA 1.067 56.947 56.100 -0.366 0.000 0.980 192 R CB 0.152 30.141 30.300 -0.518 0.000 0.875 192 R HN 0.105 nan 8.270 nan 0.000 0.445 193 H N -1.682 117.341 119.070 -0.077 0.000 2.649 193 H HA 0.247 4.803 4.556 0.000 0.000 0.337 193 H C 0.175 175.368 175.328 -0.224 0.000 1.282 193 H CA -0.597 55.342 56.048 -0.183 0.000 1.333 193 H CB 1.201 30.782 29.762 -0.303 0.000 1.787 193 H HN 0.057 nan 8.280 nan 0.000 0.632 194 N N -0.444 118.155 118.700 -0.169 0.000 2.804 194 N HA -0.074 4.667 4.740 0.000 0.000 0.250 194 N C -0.019 175.344 175.510 -0.245 0.000 1.024 194 N CA 0.222 53.180 53.050 -0.154 0.000 0.995 194 N CB 0.703 39.134 38.487 -0.094 0.000 1.690 194 N HN 0.346 nan 8.380 nan 0.000 0.515 195 S N 0.247 115.734 115.700 -0.355 0.000 2.475 195 S HA 0.456 4.926 4.470 0.000 0.000 0.281 195 S C -1.508 172.728 174.600 -0.608 0.000 1.198 195 S CA -0.408 57.573 58.200 -0.365 0.000 1.063 195 S CB -0.064 63.001 63.200 -0.225 0.000 0.972 195 S HN 0.207 nan 8.310 nan 0.000 0.486 196 Y N 2.389 122.415 120.300 -0.456 0.000 2.350 196 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 196 Y C 0.623 176.374 175.900 -0.249 0.000 0.961 196 Y CA -0.548 57.337 58.100 -0.359 0.000 1.100 196 Y CB 2.258 40.413 38.460 -0.509 0.000 1.179 196 Y HN 0.588 nan 8.280 nan 0.000 0.454 197 T N 2.543 117.157 114.554 0.100 0.000 2.909 197 T HA 0.492 4.842 4.350 0.000 0.000 0.299 197 T C -1.561 173.160 174.700 0.034 0.000 1.073 197 T CA -0.517 61.618 62.100 0.059 0.000 0.999 197 T CB 0.849 69.700 68.868 -0.029 0.000 1.098 197 T HN 0.814 nan 8.240 nan 0.000 0.477 198 C N 4.505 123.700 119.300 -0.174 0.000 2.345 198 C HA 0.715 5.175 4.460 0.000 0.000 0.323 198 C C -0.332 174.426 174.990 -0.387 0.000 1.276 198 C CA -0.361 58.294 59.018 -0.605 0.000 1.543 198 C CB -0.200 27.024 27.740 -0.859 0.000 2.211 198 C HN 0.980 nan 8.230 nan 0.000 0.493 199 E N 3.500 123.468 120.200 -0.387 0.000 2.158 199 E HA 0.606 4.956 4.350 0.000 0.000 0.271 199 E C -0.653 175.812 176.600 -0.225 0.000 0.911 199 E CA -0.248 56.011 56.400 -0.235 0.000 0.767 199 E CB 1.863 31.468 29.700 -0.159 0.000 1.120 199 E HN 0.847 nan 8.360 nan 0.000 0.405 200 A N 2.997 125.716 122.820 -0.169 0.000 2.285 200 A HA 0.425 4.745 4.320 0.000 0.000 0.310 200 A C -0.369 177.159 177.584 -0.092 0.000 1.266 200 A CA -0.582 51.365 52.037 -0.150 0.000 0.832 200 A CB 1.058 19.957 19.000 -0.168 0.000 1.163 200 A HN 0.471 nan 8.150 nan 0.000 0.499 201 T N 3.360 117.872 114.554 -0.070 0.000 2.767 201 T HA 0.498 4.848 4.350 0.000 0.000 0.284 201 T C -0.556 174.156 174.700 0.021 0.000 0.973 201 T CA 0.094 62.176 62.100 -0.029 0.000 0.996 201 T CB 0.111 68.958 68.868 -0.035 0.000 0.927 201 T HN 0.704 nan 8.240 nan 0.000 0.456 202 H N 2.085 121.100 119.070 -0.092 0.000 2.996 202 H HA 0.231 4.787 4.556 0.000 0.000 0.368 202 H C 0.691 175.993 175.328 -0.043 0.000 1.185 202 H CA -0.722 55.274 56.048 -0.088 0.000 1.160 202 H CB 1.715 31.407 29.762 -0.116 0.000 1.820 202 H HN 0.648 nan 8.280 nan 0.000 0.547 203 K N 1.034 121.104 120.400 -0.551 0.000 2.520 203 K HA -0.108 4.212 4.320 0.000 0.000 0.197 203 K C 0.962 177.464 176.600 -0.163 0.000 1.043 203 K CA 1.973 58.069 56.287 -0.319 0.000 0.944 203 K CB -0.052 32.252 32.500 -0.328 0.000 0.770 203 K HN 0.513 nan 8.250 nan 0.000 0.480 204 T N -1.822 112.703 114.554 -0.049 0.000 2.951 204 T HA -0.075 4.275 4.350 0.000 0.000 0.268 204 T C 1.064 175.807 174.700 0.072 0.000 1.073 204 T CA 0.564 62.735 62.100 0.119 0.000 1.134 204 T CB -0.249 68.809 68.868 0.317 0.000 0.884 204 T HN 0.359 nan 8.240 nan 0.000 0.479 205 S N -0.734 114.997 115.700 0.052 0.000 2.569 205 S HA 0.503 4.973 4.470 0.000 0.000 0.280 205 S C 0.652 175.255 174.600 0.006 0.000 1.111 205 S CA -0.568 57.650 58.200 0.029 0.000 0.887 205 S CB 1.818 65.038 63.200 0.033 0.000 1.095 205 S HN 0.034 nan 8.310 nan 0.000 0.476 206 T N 2.012 116.566 114.554 0.000 0.000 2.737 206 T HA 0.047 4.397 4.350 0.000 0.000 0.265 206 T C 1.057 175.750 174.700 -0.011 0.000 1.038 206 T CA 1.567 63.661 62.100 -0.009 0.000 1.144 206 T CB -0.576 68.287 68.868 -0.008 0.000 0.866 206 T HN 0.942 nan 8.240 nan 0.000 0.434 207 S N 1.888 117.583 115.700 -0.008 0.000 2.578 207 S HA 0.520 4.990 4.470 0.000 0.000 0.283 207 S C -2.974 171.617 174.600 -0.015 0.000 1.195 207 S CA -1.767 56.425 58.200 -0.014 0.000 1.050 207 S CB 1.104 64.296 63.200 -0.013 0.000 1.012 207 S HN -0.018 nan 8.310 nan 0.000 0.511 208 P HA 0.222 nan 4.420 nan 0.000 0.268 208 P C -0.639 176.638 177.300 -0.038 0.000 1.205 208 P CA -0.211 62.867 63.100 -0.037 0.000 0.771 208 P CB 0.244 31.912 31.700 -0.053 0.000 0.858 209 I N 2.497 123.041 120.570 -0.043 0.000 2.471 209 I HA 0.122 4.292 4.170 0.000 0.000 0.286 209 I C -0.025 176.054 176.117 -0.063 0.000 1.079 209 I CA -0.196 61.079 61.300 -0.041 0.000 1.398 209 I CB 0.551 38.528 38.000 -0.038 0.000 1.403 209 I HN -0.012 nan 8.210 nan 0.000 0.530 210 V N 6.878 126.761 119.914 -0.052 0.000 2.495 210 V HA 0.475 4.595 4.120 0.000 0.000 0.298 210 V C -0.168 175.898 176.094 -0.046 0.000 1.031 210 V CA -0.695 61.568 62.300 -0.062 0.000 0.871 210 V CB 1.918 33.709 31.823 -0.053 0.000 0.988 210 V HN 0.582 nan 8.190 nan 0.000 0.432 211 K N 2.259 122.627 120.400 -0.053 0.000 2.435 211 K HA 0.920 5.240 4.320 0.000 0.000 0.251 211 K C -0.536 176.074 176.600 0.017 0.000 0.954 211 K CA -0.340 55.935 56.287 -0.020 0.000 0.820 211 K CB 2.368 34.846 32.500 -0.035 0.000 1.292 211 K HN 1.020 nan 8.250 nan 0.000 0.436 212 S N -0.005 115.742 115.700 0.080 0.000 2.669 212 S HA 0.794 5.264 4.470 0.000 0.000 0.266 212 S C -1.637 173.120 174.600 0.262 0.000 1.149 212 S CA -1.039 57.239 58.200 0.131 0.000 0.842 212 S CB 0.570 63.777 63.200 0.012 0.000 1.160 212 S HN 0.665 nan 8.310 nan 0.000 0.487 213 F N -0.796 119.216 119.950 0.104 0.000 2.741 213 F HA 0.867 5.394 4.527 0.000 0.000 0.311 213 F C -1.149 174.729 175.800 0.129 0.000 1.149 213 F CA -0.876 57.184 58.000 0.099 0.000 0.930 213 F CB 0.341 39.403 39.000 0.103 0.000 1.312 213 F HN 0.698 nan 8.300 nan 0.000 0.450 214 N N -0.074 118.773 118.700 0.246 0.000 3.255 214 N HA 0.814 5.554 4.740 0.000 0.000 0.359 214 N C -1.408 174.273 175.510 0.284 0.000 1.463 214 N CA -1.060 52.070 53.050 0.133 0.000 0.695 214 N CB 1.167 39.693 38.487 0.065 0.000 1.581 214 N HN 0.665 nan 8.380 nan 0.000 0.622 215 R N 0.000 120.597 120.500 0.161 0.000 2.786 215 R HA 0.000 4.340 4.340 0.000 0.000 0.208 215 R CA 0.000 56.194 56.100 0.157 0.000 0.921 215 R CB 0.000 30.385 30.300 0.142 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535