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 2vvo_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.967 174.900 0.112 0.000 0.946 3 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 4 M N 1.499 121.321 119.600 0.371 0.000 2.404 4 M HA 0.513 4.995 4.480 0.002 0.000 0.338 4 M C 0.411 176.744 176.300 0.055 0.000 1.150 4 M CA -1.033 54.347 55.300 0.134 0.000 1.016 4 M CB 1.946 34.550 32.600 0.005 0.000 1.672 4 M HN 0.638 nan 8.290 nan 0.000 0.448 5 R N 1.467 121.947 120.500 -0.033 0.000 2.340 5 R HA 0.548 4.889 4.340 0.002 0.000 0.300 5 R C -1.535 174.660 176.300 -0.175 0.000 1.069 5 R CA -0.181 55.838 56.100 -0.136 0.000 0.984 5 R CB 0.566 30.750 30.300 -0.193 0.000 1.003 5 R HN 0.540 nan 8.270 nan 0.000 0.459 6 V N 6.110 125.893 119.914 -0.218 0.000 2.447 6 V HA 0.240 4.362 4.120 0.002 0.000 0.292 6 V C -1.104 174.885 176.094 -0.174 0.000 1.021 6 V CA -0.845 61.385 62.300 -0.118 0.000 0.850 6 V CB 1.183 32.991 31.823 -0.025 0.000 1.005 6 V HN 0.692 nan 8.190 nan 0.000 0.426 7 Y N 5.100 125.436 120.300 0.060 0.000 2.359 7 Y HA 0.551 5.103 4.550 0.003 0.000 0.334 7 Y C 0.093 176.025 175.900 0.054 0.000 1.058 7 Y CA -0.210 57.924 58.100 0.056 0.000 1.244 7 Y CB 0.940 39.434 38.460 0.057 0.000 1.187 7 Y HN 0.471 nan 8.280 nan 0.000 0.510 8 L N 3.241 124.572 121.223 0.180 0.000 2.329 8 L HA 0.776 5.118 4.340 0.002 0.000 0.279 8 L C 0.357 177.296 176.870 0.116 0.000 1.014 8 L CA -0.359 54.547 54.840 0.110 0.000 0.814 8 L CB 1.920 44.008 42.059 0.048 0.000 1.257 8 L HN 0.760 nan 8.230 nan 0.000 0.424 9 G N 1.593 110.453 108.800 0.100 0.000 2.617 9 G HA2 0.836 4.797 3.960 0.002 0.000 0.306 9 G HA3 0.836 4.797 3.960 0.002 0.000 0.306 9 G C -1.667 173.270 174.900 0.063 0.000 1.360 9 G CA -0.393 44.781 45.100 0.123 0.000 0.983 9 G HN 0.788 nan 8.290 nan 0.000 0.496 10 A N 1.998 124.801 122.820 -0.029 0.000 2.574 10 A HA 0.763 5.085 4.320 0.002 0.000 0.297 10 A C -0.623 176.831 177.584 -0.215 0.000 1.062 10 A CA -0.684 51.316 52.037 -0.061 0.000 0.686 10 A CB 1.733 20.698 19.000 -0.058 0.000 1.285 10 A HN 0.843 nan 8.150 nan 0.000 0.403 11 D N 0.026 120.394 120.400 -0.053 0.000 2.478 11 D HA 0.136 4.777 4.640 0.002 0.000 0.274 11 D C 1.400 177.628 176.300 -0.119 0.000 1.234 11 D CA 0.283 54.238 54.000 -0.075 0.000 1.069 11 D CB -0.144 40.694 40.800 0.063 0.000 1.113 11 D HN 0.728 nan 8.370 nan 0.000 0.571 12 H N -1.258 117.793 119.070 -0.032 0.000 2.390 12 H HA -0.130 4.427 4.556 0.003 0.000 0.298 12 H C 1.486 176.927 175.328 0.189 0.000 1.106 12 H CA 1.740 57.748 56.048 -0.066 0.000 1.297 12 H CB -0.665 28.842 29.762 -0.424 0.000 1.375 12 H HN 0.442 nan 8.280 nan 0.000 0.509 13 A N 1.068 123.675 122.820 -0.356 0.000 2.014 13 A HA 0.083 4.405 4.320 0.002 0.000 0.218 13 A C 2.654 180.248 177.584 0.017 0.000 1.163 13 A CA 1.076 53.071 52.037 -0.071 0.000 0.652 13 A CB -0.712 18.180 19.000 -0.180 0.000 0.808 13 A HN 0.600 nan 8.150 nan 0.000 0.449 14 G N -2.785 106.011 108.800 -0.007 0.000 3.126 14 G HA2 0.128 4.089 3.960 0.002 0.000 0.224 14 G HA3 0.128 4.089 3.960 0.002 0.000 0.224 14 G C 1.103 176.029 174.900 0.043 0.000 1.142 14 G CA 0.578 45.684 45.100 0.010 0.000 0.759 14 G HN 0.488 nan 8.290 nan 0.000 0.550 15 Y N 1.617 121.924 120.300 0.012 0.000 2.114 15 Y HA -0.128 4.423 4.550 0.003 0.000 0.284 15 Y C 2.561 178.481 175.900 0.034 0.000 1.143 15 Y CA 2.037 60.154 58.100 0.028 0.000 1.135 15 Y CB 0.240 38.775 38.460 0.125 0.000 0.980 15 Y HN 0.177 nan 8.280 nan 0.000 0.499 16 E N 0.018 120.235 120.200 0.027 0.000 2.106 16 E HA -0.178 4.173 4.350 0.002 0.000 0.192 16 E C 2.185 178.716 176.600 -0.115 0.000 0.984 16 E CA 1.130 57.485 56.400 -0.076 0.000 0.806 16 E CB -0.591 29.140 29.700 0.052 0.000 0.750 16 E HN 0.484 nan 8.360 nan 0.000 0.458 17 L N 1.935 123.120 121.223 -0.063 0.000 2.046 17 L HA -0.162 4.179 4.340 0.002 0.000 0.208 17 L C 2.339 179.152 176.870 -0.095 0.000 1.077 17 L CA 1.873 56.676 54.840 -0.063 0.000 0.747 17 L CB -0.435 41.606 42.059 -0.029 0.000 0.896 17 L HN -0.044 nan 8.230 nan 0.000 0.432 18 K N -1.240 119.081 120.400 -0.132 0.000 2.063 18 K HA -0.233 4.088 4.320 0.002 0.000 0.208 18 K C 2.070 178.569 176.600 -0.169 0.000 1.048 18 K CA 1.636 57.837 56.287 -0.143 0.000 0.928 18 K CB -0.075 32.325 32.500 -0.166 0.000 0.713 18 K HN 0.369 nan 8.250 nan 0.000 0.442 19 Q N 0.654 120.288 119.800 -0.277 0.000 2.061 19 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 19 Q C 2.153 178.089 176.000 -0.106 0.000 0.984 19 Q CA 1.615 57.283 55.803 -0.226 0.000 0.846 19 Q CB -0.314 28.236 28.738 -0.312 0.000 0.902 19 Q HN 0.401 nan 8.270 nan 0.000 0.421 20 R N -0.013 120.435 120.500 -0.087 0.000 2.096 20 R HA -0.005 4.336 4.340 0.002 0.000 0.235 20 R C 2.430 178.731 176.300 0.002 0.000 1.127 20 R CA 1.011 57.089 56.100 -0.036 0.000 0.968 20 R CB -0.329 29.945 30.300 -0.042 0.000 0.861 20 R HN 0.259 nan 8.270 nan 0.000 0.440 21 I N 0.570 121.132 120.570 -0.014 0.000 2.315 21 I HA -0.243 3.928 4.170 0.002 0.000 0.248 21 I C 2.210 178.361 176.117 0.056 0.000 1.117 21 I CA 1.156 62.476 61.300 0.032 0.000 1.404 21 I CB -0.218 37.782 38.000 -0.001 0.000 1.071 21 I HN 0.114 nan 8.210 nan 0.000 0.419 22 I N 0.779 121.354 120.570 0.009 0.000 2.127 22 I HA -0.338 3.834 4.170 0.002 0.000 0.241 22 I C 2.682 178.813 176.117 0.024 0.000 1.075 22 I CA 1.692 62.996 61.300 0.007 0.000 1.334 22 I CB -0.413 37.575 38.000 -0.021 0.000 1.040 22 I HN 0.300 nan 8.210 nan 0.000 0.405 23 E N 0.339 120.554 120.200 0.025 0.000 2.058 23 E HA -0.344 4.008 4.350 0.002 0.000 0.194 23 E C 2.214 178.850 176.600 0.059 0.000 0.997 23 E CA 1.801 58.220 56.400 0.032 0.000 0.801 23 E CB -0.123 29.593 29.700 0.028 0.000 0.746 23 E HN 0.516 nan 8.360 nan 0.000 0.450 24 H N 0.331 119.400 119.070 -0.002 0.000 2.319 24 H HA -0.090 4.467 4.556 0.002 0.000 0.299 24 H C 2.115 177.467 175.328 0.040 0.000 1.092 24 H CA 2.012 58.067 56.048 0.012 0.000 1.302 24 H CB -0.255 29.510 29.762 0.006 0.000 1.373 24 H HN 0.150 nan 8.280 nan 0.000 0.497 25 L N 0.059 121.300 121.223 0.030 0.000 2.046 25 L HA -0.180 4.161 4.340 0.002 0.000 0.208 25 L C 2.587 179.465 176.870 0.013 0.000 1.077 25 L CA 1.553 56.415 54.840 0.036 0.000 0.747 25 L CB -0.356 41.744 42.059 0.069 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.432 26 K N -0.142 120.254 120.400 -0.007 0.000 2.009 26 K HA -0.243 4.079 4.320 0.002 0.000 0.210 26 K C 2.108 178.671 176.600 -0.062 0.000 1.049 26 K CA 1.663 57.934 56.287 -0.026 0.000 0.929 26 K CB -0.171 32.319 32.500 -0.016 0.000 0.714 26 K HN 0.371 nan 8.250 nan 0.000 0.440 27 Q N -0.307 119.445 119.800 -0.079 0.000 2.364 27 Q HA -0.078 4.263 4.340 0.002 0.000 0.207 27 Q C 1.265 177.179 176.000 -0.143 0.000 0.970 27 Q CA 1.493 57.239 55.803 -0.095 0.000 0.888 27 Q CB 0.184 28.877 28.738 -0.076 0.000 0.951 27 Q HN 0.413 nan 8.270 nan 0.000 0.469 28 T N -4.546 109.894 114.554 -0.190 0.000 3.134 28 T HA 0.416 4.768 4.350 0.002 0.000 0.260 28 T C 1.087 175.627 174.700 -0.267 0.000 1.027 28 T CA 0.196 62.179 62.100 -0.195 0.000 0.913 28 T CB 0.905 69.641 68.868 -0.220 0.000 1.046 28 T HN 0.321 nan 8.240 nan 0.000 0.553 29 G N 1.171 109.824 108.800 -0.246 0.000 2.157 29 G HA2 -0.184 3.778 3.960 0.002 0.000 0.239 29 G HA3 -0.184 3.778 3.960 0.002 0.000 0.239 29 G C -0.054 174.610 174.900 -0.392 0.000 0.982 29 G CA -0.164 44.750 45.100 -0.310 0.000 0.650 29 G HN 0.671 nan 8.290 nan 0.000 0.527 30 H N -0.073 118.952 119.070 -0.073 0.000 2.585 30 H HA 0.622 5.178 4.556 0.001 0.000 0.338 30 H C -0.185 175.103 175.328 -0.065 0.000 1.295 30 H CA -0.282 55.727 56.048 -0.066 0.000 1.356 30 H CB 1.412 31.138 29.762 -0.061 0.000 1.736 30 H HN 0.284 nan 8.280 nan 0.000 0.629 31 E N 2.459 122.702 120.200 0.071 0.000 2.489 31 E HA 0.229 4.581 4.350 0.002 0.000 0.232 31 E C -2.692 173.876 176.600 -0.054 0.000 0.990 31 E CA -2.030 54.362 56.400 -0.012 0.000 0.768 31 E CB 1.000 30.675 29.700 -0.041 0.000 1.270 31 E HN 0.289 nan 8.360 nan 0.000 0.423 32 P HA 0.178 nan 4.420 nan 0.000 0.276 32 P C -0.480 176.781 177.300 -0.066 0.000 1.230 32 P CA -0.257 62.813 63.100 -0.050 0.000 0.776 32 P CB 0.999 32.693 31.700 -0.010 0.000 0.888 33 I N 2.746 123.261 120.570 -0.092 0.000 2.410 33 I HA 0.222 4.394 4.170 0.002 0.000 0.286 33 I C 0.182 176.343 176.117 0.074 0.000 1.009 33 I CA -0.628 60.654 61.300 -0.030 0.000 1.111 33 I CB 1.340 39.280 38.000 -0.100 0.000 1.262 33 I HN 0.259 nan 8.210 nan 0.000 0.443 34 D N 5.154 125.600 120.400 0.076 0.000 2.316 34 D HA 0.184 4.825 4.640 0.002 0.000 0.245 34 D C 0.518 176.896 176.300 0.130 0.000 1.171 34 D CA -0.155 53.897 54.000 0.086 0.000 0.856 34 D CB 1.211 42.043 40.800 0.053 0.000 1.090 34 D HN 0.521 nan 8.370 nan 0.000 0.476 35 C N 3.135 122.529 119.300 0.157 0.000 2.791 35 C HA 0.583 5.044 4.460 0.002 0.000 0.270 35 C C 1.136 176.260 174.990 0.222 0.000 1.257 35 C CA 0.325 59.455 59.018 0.187 0.000 1.699 35 C CB -1.249 26.609 27.740 0.198 0.000 1.904 35 C HN 0.858 nan 8.230 nan 0.000 0.603 36 G N 0.424 109.307 108.800 0.139 0.000 2.612 36 G HA2 0.344 4.306 3.960 0.002 0.000 0.686 36 G HA3 0.344 4.306 3.960 0.002 0.000 0.686 36 G C -0.408 174.284 174.900 -0.346 0.000 1.274 36 G CA -0.511 44.611 45.100 0.037 0.000 0.849 36 G HN 0.843 nan 8.290 nan 0.000 0.595 37 A N -0.410 121.860 122.820 -0.917 0.000 2.511 37 A HA 0.575 4.896 4.320 0.002 0.000 0.242 37 A C 1.600 179.177 177.584 -0.012 0.000 1.069 37 A CA 0.567 52.258 52.037 -0.578 0.000 0.763 37 A CB 0.142 18.781 19.000 -0.602 0.000 1.001 37 A HN 1.357 nan 8.150 nan 0.000 0.498 38 L N 1.399 122.664 121.223 0.069 0.000 2.558 38 L HA 0.131 4.472 4.340 0.002 0.000 0.225 38 L C 1.252 178.238 176.870 0.194 0.000 1.128 38 L CA 0.482 55.420 54.840 0.162 0.000 0.868 38 L CB -0.631 41.498 42.059 0.116 0.000 1.006 38 L HN 0.912 nan 8.230 nan 0.000 0.454 39 R N -2.171 118.331 120.500 0.004 0.000 2.781 39 R HA 0.257 4.599 4.340 0.002 0.000 0.269 39 R C -1.354 174.520 176.300 -0.710 0.000 1.025 39 R CA -0.873 55.071 56.100 -0.259 0.000 0.914 39 R CB 0.865 31.105 30.300 -0.100 0.000 1.236 39 R HN -0.202 nan 8.270 nan 0.000 0.465 40 Y N 1.647 121.368 120.300 -0.964 0.000 2.480 40 Y HA 0.207 4.759 4.550 0.002 0.000 0.341 40 Y C -0.844 174.892 175.900 -0.274 0.000 1.031 40 Y CA 0.252 57.948 58.100 -0.673 0.000 1.295 40 Y CB 0.855 39.020 38.460 -0.492 0.000 1.162 40 Y HN 0.644 nan 8.280 nan 0.000 0.523 41 D N 5.247 125.265 120.400 -0.637 0.000 2.440 41 D HA 0.298 4.940 4.640 0.002 0.000 0.252 41 D C 0.454 176.352 176.300 -0.671 0.000 1.180 41 D CA -0.014 53.706 54.000 -0.466 0.000 0.894 41 D CB 1.465 42.147 40.800 -0.197 0.000 1.111 41 D HN 0.722 nan 8.370 nan 0.000 0.544 42 A N 3.514 125.872 122.820 -0.769 0.000 2.024 42 A HA -0.152 4.169 4.320 0.002 0.000 0.220 42 A C 1.226 178.292 177.584 -0.864 0.000 1.164 42 A CA 1.279 52.833 52.037 -0.806 0.000 0.643 42 A CB 0.033 18.855 19.000 -0.297 0.000 0.806 42 A HN 0.551 nan 8.150 nan 0.000 0.451 43 D N 0.017 120.142 120.400 -0.457 0.000 2.363 43 D HA 0.055 4.697 4.640 0.002 0.000 0.214 43 D C -0.173 176.067 176.300 -0.100 0.000 1.093 43 D CA 0.106 53.947 54.000 -0.266 0.000 0.837 43 D CB -0.053 40.662 40.800 -0.143 0.000 0.948 43 D HN 0.662 nan 8.370 nan 0.000 0.507 44 D N 0.416 120.804 120.400 -0.021 0.000 2.360 44 D HA 0.058 4.699 4.640 0.002 0.000 0.242 44 D C -0.155 176.314 176.300 0.282 0.000 1.184 44 D CA 0.010 54.112 54.000 0.170 0.000 0.930 44 D CB 0.935 41.880 40.800 0.241 0.000 1.161 44 D HN -0.285 nan 8.370 nan 0.000 0.447 45 D N 0.127 120.646 120.400 0.198 0.000 2.381 45 D HA 0.071 4.712 4.640 0.002 0.000 0.235 45 D C 0.585 176.918 176.300 0.055 0.000 1.068 45 D CA -0.471 53.561 54.000 0.054 0.000 0.832 45 D CB 0.831 41.573 40.800 -0.096 0.000 1.101 45 D HN 0.543 nan 8.370 nan 0.000 0.515 46 Y N 2.207 122.600 120.300 0.155 0.000 2.207 46 Y HA -0.028 4.524 4.550 0.003 0.000 0.287 46 Y C -1.122 174.842 175.900 0.107 0.000 1.156 46 Y CA 0.789 59.005 58.100 0.195 0.000 1.182 46 Y CB -1.963 36.558 38.460 0.101 0.000 0.979 46 Y HN 0.259 nan 8.280 nan 0.000 0.521 47 P HA -0.246 nan 4.420 nan 0.000 0.216 47 P C 1.803 179.024 177.300 -0.131 0.000 1.153 47 P CA 2.727 65.709 63.100 -0.198 0.000 0.858 47 P CB -0.222 31.290 31.700 -0.313 0.000 0.789 48 A N -1.289 121.359 122.820 -0.286 0.000 1.908 48 A HA -0.205 4.116 4.320 0.002 0.000 0.218 48 A C 1.990 179.394 177.584 -0.300 0.000 1.181 48 A CA 1.686 53.500 52.037 -0.372 0.000 0.627 48 A CB -1.844 16.797 19.000 -0.598 0.000 0.818 48 A HN 0.157 nan 8.150 nan 0.000 0.445 49 F N -0.617 119.354 119.950 0.035 0.000 2.259 49 F HA -0.150 4.379 4.527 0.003 0.000 0.298 49 F C 2.634 178.469 175.800 0.059 0.000 1.088 49 F CA 0.810 58.843 58.000 0.055 0.000 1.358 49 F CB -0.717 38.328 39.000 0.076 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.505 50 C N 0.437 119.876 119.300 0.233 0.000 2.446 50 C HA -0.105 4.356 4.460 0.002 0.000 0.277 50 C C 2.758 177.803 174.990 0.090 0.000 1.275 50 C CA 0.547 59.663 59.018 0.165 0.000 1.727 50 C CB -1.025 26.833 27.740 0.197 0.000 2.010 50 C HN 0.426 nan 8.230 nan 0.000 0.486 51 I N 1.479 122.079 120.570 0.050 0.000 2.315 51 I HA -0.183 3.988 4.170 0.002 0.000 0.248 51 I C 2.748 178.864 176.117 -0.002 0.000 1.117 51 I CA 1.434 62.740 61.300 0.010 0.000 1.404 51 I CB -0.524 37.463 38.000 -0.022 0.000 1.071 51 I HN 0.276 nan 8.210 nan 0.000 0.419 52 A N 0.880 123.705 122.820 0.009 0.000 1.865 52 A HA -0.225 4.097 4.320 0.002 0.000 0.217 52 A C 2.560 180.138 177.584 -0.011 0.000 1.191 52 A CA 2.130 54.171 52.037 0.006 0.000 0.623 52 A CB -1.034 18.000 19.000 0.056 0.000 0.826 52 A HN 0.419 nan 8.150 nan 0.000 0.444 53 A N -0.334 122.515 122.820 0.047 0.000 1.877 53 A HA 0.140 4.461 4.320 0.002 0.000 0.216 53 A C 2.533 180.107 177.584 -0.016 0.000 1.186 53 A CA 2.344 54.409 52.037 0.046 0.000 0.620 53 A CB -1.093 17.981 19.000 0.122 0.000 0.822 53 A HN 1.124 nan 8.150 nan 0.000 0.443 54 A N -1.180 121.643 122.820 0.006 0.000 1.902 54 A HA -0.068 4.254 4.320 0.002 0.000 0.217 54 A C 2.316 179.870 177.584 -0.049 0.000 1.181 54 A CA 2.282 54.318 52.037 -0.003 0.000 0.623 54 A CB -1.266 17.744 19.000 0.016 0.000 0.818 54 A HN 0.429 nan 8.150 nan 0.000 0.443 55 T N -0.233 114.281 114.554 -0.067 0.000 2.708 55 T HA -0.147 4.204 4.350 0.002 0.000 0.266 55 T C 2.070 176.675 174.700 -0.159 0.000 1.037 55 T CA 1.583 63.632 62.100 -0.086 0.000 1.146 55 T CB -0.257 68.569 68.868 -0.071 0.000 0.865 55 T HN 0.506 nan 8.240 nan 0.000 0.435 56 R N 0.514 120.847 120.500 -0.277 0.000 2.091 56 R HA -0.079 4.263 4.340 0.002 0.000 0.238 56 R C 2.736 178.695 176.300 -0.569 0.000 1.136 56 R CA 1.684 57.449 56.100 -0.558 0.000 0.959 56 R CB -0.750 28.955 30.300 -0.992 0.000 0.856 56 R HN 0.340 nan 8.270 nan 0.000 0.437 57 T N 0.709 115.047 114.554 -0.361 0.000 2.737 57 T HA -0.087 4.264 4.350 0.002 0.000 0.265 57 T C 2.012 176.709 174.700 -0.004 0.000 1.038 57 T CA 1.318 63.398 62.100 -0.033 0.000 1.144 57 T CB -0.178 68.751 68.868 0.103 0.000 0.866 57 T HN -0.004 nan 8.240 nan 0.000 0.434 58 V N 1.724 121.617 119.914 -0.034 0.000 2.490 58 V HA -0.125 3.996 4.120 0.002 0.000 0.250 58 V C 2.760 178.841 176.094 -0.023 0.000 1.061 58 V CA 1.561 63.849 62.300 -0.020 0.000 1.064 58 V CB -1.048 30.762 31.823 -0.023 0.000 0.670 58 V HN 0.532 nan 8.190 nan 0.000 0.461 59 A N -0.766 122.023 122.820 -0.051 0.000 2.168 59 A HA -0.078 4.243 4.320 0.002 0.000 0.215 59 A C 1.271 178.854 177.584 -0.002 0.000 1.152 59 A CA 1.209 53.224 52.037 -0.037 0.000 0.716 59 A CB -0.176 18.784 19.000 -0.066 0.000 0.794 59 A HN 0.501 nan 8.150 nan 0.000 0.465 60 D N 0.054 120.469 120.400 0.025 0.000 2.502 60 D HA 0.253 4.894 4.640 0.002 0.000 0.301 60 D C -2.906 173.449 176.300 0.091 0.000 1.202 60 D CA -2.320 51.737 54.000 0.094 0.000 0.878 60 D CB 0.819 41.751 40.800 0.219 0.000 1.062 60 D HN 0.091 nan 8.370 nan 0.000 0.499 61 P HA 0.225 nan 4.420 nan 0.000 0.264 61 P C 0.988 178.315 177.300 0.044 0.000 1.193 61 P CA 0.560 63.684 63.100 0.039 0.000 0.763 61 P CB 1.143 32.859 31.700 0.026 0.000 0.810 62 G N 1.925 110.746 108.800 0.036 0.000 2.232 62 G HA2 -0.221 3.740 3.960 0.002 0.000 0.226 62 G HA3 -0.221 3.740 3.960 0.002 0.000 0.226 62 G C 0.347 175.266 174.900 0.031 0.000 0.996 62 G CA 0.266 45.384 45.100 0.031 0.000 0.626 62 G HN 0.858 nan 8.290 nan 0.000 0.509 63 S N 0.016 115.758 115.700 0.070 0.000 2.681 63 S HA 0.864 5.335 4.470 0.002 0.000 0.270 63 S C 0.144 174.796 174.600 0.087 0.000 1.209 63 S CA -0.465 57.788 58.200 0.088 0.000 0.988 63 S CB 1.967 65.305 63.200 0.230 0.000 1.006 63 S HN 0.745 nan 8.310 nan 0.000 0.558 64 L N -0.370 120.910 121.223 0.095 0.000 2.283 64 L HA 0.840 5.182 4.340 0.002 0.000 0.259 64 L C 0.328 177.358 176.870 0.267 0.000 1.027 64 L CA -0.912 54.015 54.840 0.145 0.000 0.828 64 L CB 2.365 44.429 42.059 0.009 0.000 1.380 64 L HN 0.959 nan 8.230 nan 0.000 0.425 65 G N 0.527 109.527 108.800 0.333 0.000 2.659 65 G HA2 0.776 4.738 3.960 0.002 0.000 0.296 65 G HA3 0.776 4.738 3.960 0.002 0.000 0.296 65 G C -1.633 173.368 174.900 0.169 0.000 1.369 65 G CA -0.377 44.881 45.100 0.264 0.000 0.937 65 G HN 0.369 nan 8.290 nan 0.000 0.485 66 I N 0.819 121.441 120.570 0.088 0.000 2.533 66 I HA 0.452 4.624 4.170 0.002 0.000 0.290 66 I C -0.316 175.800 176.117 -0.002 0.000 1.056 66 I CA -1.257 60.021 61.300 -0.037 0.000 1.057 66 I CB 2.374 40.344 38.000 -0.050 0.000 1.240 66 I HN 0.421 nan 8.210 nan 0.000 0.423 67 V N 4.970 124.866 119.914 -0.030 0.000 2.495 67 V HA 0.669 4.790 4.120 0.002 0.000 0.298 67 V C -1.020 175.059 176.094 -0.024 0.000 1.031 67 V CA -0.585 61.718 62.300 0.006 0.000 0.871 67 V CB 1.968 33.812 31.823 0.035 0.000 0.988 67 V HN 0.433 nan 8.190 nan 0.000 0.432 68 L N 4.652 125.868 121.223 -0.011 0.000 2.385 68 L HA 1.009 5.351 4.340 0.002 0.000 0.273 68 L C 0.505 177.352 176.870 -0.039 0.000 0.990 68 L CA 0.386 55.208 54.840 -0.031 0.000 0.821 68 L CB 1.166 43.206 42.059 -0.031 0.000 1.279 68 L HN 1.101 nan 8.230 nan 0.000 0.412 69 G N 0.905 109.664 108.800 -0.068 0.000 2.896 69 G HA2 0.498 4.460 3.960 0.002 0.000 0.247 69 G HA3 0.498 4.460 3.960 0.002 0.000 0.247 69 G C 0.446 175.291 174.900 -0.091 0.000 1.187 69 G CA 0.261 45.296 45.100 -0.108 0.000 0.837 69 G HN 0.622 nan 8.290 nan 0.000 0.559 70 G N -0.144 108.588 108.800 -0.113 0.000 2.425 70 G HA2 0.112 4.073 3.960 0.002 0.000 0.213 70 G HA3 0.112 4.073 3.960 0.002 0.000 0.213 70 G C 1.920 176.779 174.900 -0.068 0.000 1.201 70 G CA 2.404 47.463 45.100 -0.069 0.000 0.799 70 G HN 1.404 nan 8.290 nan 0.000 0.534 71 S N -1.241 114.401 115.700 -0.097 0.000 2.502 71 S HA 0.385 4.857 4.470 0.002 0.000 0.215 71 S C 1.968 176.523 174.600 -0.076 0.000 1.009 71 S CA 0.973 59.120 58.200 -0.088 0.000 0.908 71 S CB 0.377 63.519 63.200 -0.095 0.000 0.801 71 S HN 1.602 nan 8.310 nan 0.000 0.505 72 G N 2.159 110.899 108.800 -0.099 0.000 2.284 72 G HA2 -0.347 3.614 3.960 0.002 0.000 0.247 72 G HA3 -0.347 3.614 3.960 0.002 0.000 0.247 72 G C 1.036 175.877 174.900 -0.099 0.000 1.012 72 G CA 0.474 45.528 45.100 -0.077 0.000 0.618 72 G HN 0.469 nan 8.290 nan 0.000 0.521 73 N N 1.135 119.768 118.700 -0.112 0.000 2.173 73 N HA -0.019 4.723 4.740 0.002 0.000 0.184 73 N C 2.413 177.855 175.510 -0.112 0.000 1.025 73 N CA 1.822 54.819 53.050 -0.088 0.000 0.852 73 N CB -0.832 37.614 38.487 -0.068 0.000 0.998 73 N HN 0.524 nan 8.380 nan 0.000 0.427 74 G N 1.261 109.927 108.800 -0.223 0.000 2.440 74 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 74 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 74 G C 1.435 176.201 174.900 -0.223 0.000 1.154 74 G CA 0.908 45.836 45.100 -0.287 0.000 0.767 74 G HN 0.337 nan 8.290 nan 0.000 0.552 75 E N 0.645 120.638 120.200 -0.345 0.000 2.077 75 E HA -0.144 4.207 4.350 0.002 0.000 0.193 75 E C 2.560 179.165 176.600 0.008 0.000 0.989 75 E CA 1.679 58.021 56.400 -0.096 0.000 0.800 75 E CB -0.288 29.346 29.700 -0.110 0.000 0.746 75 E HN 0.718 nan 8.360 nan 0.000 0.452 76 Q N 0.721 120.507 119.800 -0.023 0.000 2.123 76 Q HA -0.044 4.297 4.340 0.002 0.000 0.199 76 Q C 1.972 177.990 176.000 0.029 0.000 0.966 76 Q CA 1.270 57.074 55.803 0.003 0.000 0.845 76 Q CB -0.561 28.171 28.738 -0.009 0.000 0.907 76 Q HN 0.309 nan 8.270 nan 0.000 0.439 77 I N 1.250 121.841 120.570 0.036 0.000 2.163 77 I HA -0.301 3.870 4.170 0.002 0.000 0.243 77 I C 2.466 178.632 176.117 0.081 0.000 1.085 77 I CA 1.249 62.583 61.300 0.057 0.000 1.347 77 I CB -0.598 37.440 38.000 0.062 0.000 1.044 77 I HN 0.421 nan 8.210 nan 0.000 0.408 78 A N 0.727 123.622 122.820 0.126 0.000 1.858 78 A HA -0.202 4.119 4.320 0.002 0.000 0.216 78 A C 2.557 180.190 177.584 0.081 0.000 1.190 78 A CA 2.021 54.135 52.037 0.128 0.000 0.617 78 A CB -1.016 18.117 19.000 0.221 0.000 0.827 78 A HN 0.438 nan 8.150 nan 0.000 0.443 79 A N 0.118 122.984 122.820 0.076 0.000 1.908 79 A HA -0.219 4.103 4.320 0.002 0.000 0.218 79 A C 1.861 179.470 177.584 0.042 0.000 1.181 79 A CA 1.795 53.864 52.037 0.053 0.000 0.627 79 A CB -0.692 18.335 19.000 0.044 0.000 0.818 79 A HN 0.555 nan 8.150 nan 0.000 0.445 80 N N -0.198 118.529 118.700 0.045 0.000 2.520 80 N HA -0.081 4.660 4.740 0.002 0.000 0.185 80 N C 1.083 176.625 175.510 0.052 0.000 1.068 80 N CA 0.734 53.811 53.050 0.045 0.000 0.911 80 N CB -0.082 38.432 38.487 0.046 0.000 0.961 80 N HN 0.332 nan 8.380 nan 0.000 0.446 81 K N 0.461 120.891 120.400 0.049 0.000 2.366 81 K HA 0.097 4.419 4.320 0.002 0.000 0.198 81 K C 0.253 176.875 176.600 0.038 0.000 1.044 81 K CA 0.010 56.325 56.287 0.047 0.000 0.973 81 K CB -0.113 32.410 32.500 0.038 0.000 0.767 81 K HN -0.021 nan 8.250 nan 0.000 0.475 82 V N 4.277 124.208 119.914 0.029 0.000 2.470 82 V HA 0.065 4.186 4.120 0.002 0.000 0.276 82 V C -2.239 173.865 176.094 0.017 0.000 1.040 82 V CA -1.629 60.681 62.300 0.015 0.000 1.008 82 V CB 0.498 32.324 31.823 0.005 0.000 0.990 82 V HN 0.020 nan 8.190 nan 0.000 0.477 83 P HA 0.150 nan 4.420 nan 0.000 0.261 83 P C 1.008 178.307 177.300 -0.002 0.000 1.183 83 P CA 1.526 64.629 63.100 0.004 0.000 0.761 83 P CB 0.432 32.126 31.700 -0.010 0.000 0.785 84 G N 2.083 110.884 108.800 0.002 0.000 2.225 84 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 84 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 84 G C 0.415 175.313 174.900 -0.003 0.000 0.988 84 G CA 0.008 45.105 45.100 -0.005 0.000 0.625 84 G HN 0.858 nan 8.290 nan 0.000 0.527 85 A N 0.202 123.026 122.820 0.007 0.000 2.354 85 A HA 0.793 5.114 4.320 0.002 0.000 0.269 85 A C 0.538 178.130 177.584 0.013 0.000 1.109 85 A CA -0.030 52.014 52.037 0.010 0.000 0.800 85 A CB 0.420 19.430 19.000 0.017 0.000 1.045 85 A HN 0.486 nan 8.150 nan 0.000 0.489 86 R N 1.276 121.781 120.500 0.007 0.000 2.422 86 R HA 0.381 4.723 4.340 0.002 0.000 0.307 86 R C -1.528 174.783 176.300 0.019 0.000 1.004 86 R CA -0.221 55.883 56.100 0.006 0.000 0.882 86 R CB 1.482 31.768 30.300 -0.023 0.000 1.164 86 R HN 0.639 nan 8.270 nan 0.000 0.489 87 C N 3.535 122.846 119.300 0.019 0.000 2.271 87 C HA 0.694 5.156 4.460 0.002 0.000 0.323 87 C C 0.624 175.613 174.990 -0.000 0.000 1.245 87 C CA -0.311 58.711 59.018 0.007 0.000 1.548 87 C CB -0.264 27.479 27.740 0.006 0.000 2.214 87 C HN 0.913 nan 8.230 nan 0.000 0.477 88 A N 4.964 127.775 122.820 -0.015 0.000 2.304 88 A HA 0.628 4.949 4.320 0.002 0.000 0.271 88 A C -0.562 177.008 177.584 -0.023 0.000 1.091 88 A CA -0.469 51.564 52.037 -0.007 0.000 0.812 88 A CB 0.400 19.397 19.000 -0.004 0.000 1.056 88 A HN 0.988 nan 8.150 nan 0.000 0.489 89 L N 1.962 123.204 121.223 0.032 0.000 2.261 89 L HA 0.580 4.922 4.340 0.002 0.000 0.289 89 L C 0.416 177.348 176.870 0.105 0.000 1.059 89 L CA 0.127 55.006 54.840 0.064 0.000 0.816 89 L CB 0.615 42.741 42.059 0.111 0.000 1.191 89 L HN 0.699 nan 8.230 nan 0.000 0.431 90 A N 6.762 129.586 122.820 0.006 0.000 2.279 90 A HA 0.421 4.743 4.320 0.002 0.000 0.306 90 A C 0.210 177.826 177.584 0.055 0.000 1.300 90 A CA -0.551 51.447 52.037 -0.064 0.000 0.925 90 A CB -0.080 18.807 19.000 -0.189 0.000 1.152 90 A HN 0.949 nan 8.150 nan 0.000 0.544 91 W N 2.484 123.764 121.300 -0.033 0.000 2.870 91 W HA 0.378 5.040 4.660 0.003 0.000 0.358 91 W C -0.190 176.334 176.519 0.009 0.000 1.043 91 W CA 0.339 57.722 57.345 0.064 0.000 1.692 91 W CB -1.021 28.517 29.460 0.129 0.000 1.100 91 W HN 0.852 nan 8.180 nan 0.000 0.557 92 S N -1.317 114.171 115.700 -0.354 0.000 2.587 92 S HA 0.348 4.819 4.470 0.002 0.000 0.269 92 S C 0.217 174.628 174.600 -0.315 0.000 1.154 92 S CA -0.406 57.578 58.200 -0.361 0.000 0.824 92 S CB 2.272 65.105 63.200 -0.611 0.000 1.118 92 S HN -0.201 nan 8.310 nan 0.000 0.462 93 V N 1.601 121.383 119.914 -0.221 0.000 2.332 93 V HA -0.211 3.910 4.120 0.002 0.000 0.248 93 V C 2.910 178.894 176.094 -0.184 0.000 1.055 93 V CA 2.533 64.734 62.300 -0.164 0.000 1.038 93 V CB -1.012 30.746 31.823 -0.108 0.000 0.651 93 V HN 0.980 nan 8.190 nan 0.000 0.450 94 Q N 0.261 119.918 119.800 -0.237 0.000 2.084 94 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 94 Q C 2.333 178.166 176.000 -0.278 0.000 0.978 94 Q CA 2.509 58.171 55.803 -0.235 0.000 0.844 94 Q CB -0.207 28.383 28.738 -0.247 0.000 0.898 94 Q HN 0.825 nan 8.270 nan 0.000 0.426 95 T N -1.935 112.368 114.554 -0.418 0.000 2.904 95 T HA 0.058 4.409 4.350 0.002 0.000 0.267 95 T C 1.873 176.446 174.700 -0.212 0.000 1.059 95 T CA 0.903 62.777 62.100 -0.376 0.000 1.137 95 T CB -0.359 68.128 68.868 -0.634 0.000 0.879 95 T HN 0.347 nan 8.240 nan 0.000 0.467 96 A N 2.011 124.722 122.820 -0.183 0.000 1.877 96 A HA 0.328 4.649 4.320 0.002 0.000 0.216 96 A C 2.829 180.432 177.584 0.032 0.000 1.186 96 A CA 1.845 53.855 52.037 -0.044 0.000 0.620 96 A CB -1.426 17.554 19.000 -0.034 0.000 0.822 96 A HN 0.714 nan 8.150 nan 0.000 0.443 97 A N -0.219 122.575 122.820 -0.043 0.000 1.877 97 A HA -0.048 4.273 4.320 0.002 0.000 0.216 97 A C 2.172 179.709 177.584 -0.078 0.000 1.186 97 A CA 1.514 53.525 52.037 -0.043 0.000 0.620 97 A CB -0.677 18.279 19.000 -0.072 0.000 0.822 97 A HN 0.465 nan 8.150 nan 0.000 0.443 98 L N -0.730 120.396 121.223 -0.162 0.000 2.083 98 L HA -0.211 4.131 4.340 0.002 0.000 0.209 98 L C 3.088 179.875 176.870 -0.139 0.000 1.083 98 L CA 0.920 55.587 54.840 -0.289 0.000 0.752 98 L CB -0.582 41.266 42.059 -0.352 0.000 0.899 98 L HN 0.464 nan 8.230 nan 0.000 0.433 99 A N -0.046 122.750 122.820 -0.040 0.000 1.908 99 A HA -0.206 4.116 4.320 0.002 0.000 0.218 99 A C 2.400 180.033 177.584 0.082 0.000 1.181 99 A CA 1.454 53.516 52.037 0.041 0.000 0.627 99 A CB -0.351 18.698 19.000 0.082 0.000 0.818 99 A HN 0.262 nan 8.150 nan 0.000 0.445 100 R N -0.632 119.927 120.500 0.098 0.000 2.057 100 R HA -0.064 4.277 4.340 0.002 0.000 0.229 100 R C 2.133 178.559 176.300 0.209 0.000 1.136 100 R CA 1.540 57.694 56.100 0.091 0.000 0.952 100 R CB -0.920 29.390 30.300 0.017 0.000 0.848 100 R HN 0.811 nan 8.270 nan 0.000 0.430 101 E N -0.259 120.035 120.200 0.156 0.000 2.106 101 E HA -0.151 4.200 4.350 0.002 0.000 0.192 101 E C 1.601 178.425 176.600 0.374 0.000 0.984 101 E CA 1.089 57.628 56.400 0.232 0.000 0.806 101 E CB 0.142 29.892 29.700 0.084 0.000 0.750 101 E HN 0.550 nan 8.360 nan 0.000 0.458 102 H N -1.588 117.468 119.070 -0.023 0.000 2.506 102 H HA 0.169 4.727 4.556 0.003 0.000 0.289 102 H C 1.138 176.413 175.328 -0.087 0.000 1.009 102 H CA 0.262 56.078 56.048 -0.388 0.000 1.303 102 H CB 0.530 30.059 29.762 -0.388 0.000 1.453 102 H HN 0.072 nan 8.280 nan 0.000 0.526 103 N N 1.016 119.774 118.700 0.096 0.000 2.236 103 N HA -0.073 4.668 4.740 0.002 0.000 0.196 103 N C 0.116 175.475 175.510 -0.252 0.000 1.114 103 N CA 0.102 53.138 53.050 -0.024 0.000 0.859 103 N CB 0.264 38.756 38.487 0.008 0.000 0.982 103 N HN 0.218 nan 8.380 nan 0.000 0.493 104 N N 1.489 119.938 118.700 -0.419 0.000 2.702 104 N HA -0.223 4.519 4.740 0.002 0.000 0.255 104 N C -0.622 174.696 175.510 -0.320 0.000 0.983 104 N CA 0.507 53.140 53.050 -0.694 0.000 0.768 104 N CB -1.096 36.339 38.487 -1.754 0.000 0.918 104 N HN 0.350 nan 8.380 nan 0.000 0.540 105 A N 0.570 123.333 122.820 -0.095 0.000 2.492 105 A HA 0.187 4.509 4.320 0.002 0.000 0.254 105 A C 1.193 178.836 177.584 0.097 0.000 1.091 105 A CA 0.029 52.078 52.037 0.020 0.000 0.768 105 A CB 0.331 19.391 19.000 0.100 0.000 1.028 105 A HN 0.559 nan 8.150 nan 0.000 0.498 106 Q N 1.247 121.090 119.800 0.072 0.000 2.378 106 Q HA 0.244 4.585 4.340 0.002 0.000 0.205 106 Q C -0.519 175.673 176.000 0.320 0.000 0.954 106 Q CA 0.886 56.764 55.803 0.125 0.000 0.901 106 Q CB -0.127 28.645 28.738 0.058 0.000 0.981 106 Q HN 0.690 nan 8.270 nan 0.000 0.483 107 L N 0.003 121.383 121.223 0.261 0.000 2.393 107 L HA 0.565 4.907 4.340 0.002 0.000 0.260 107 L C -0.799 175.988 176.870 -0.140 0.000 1.002 107 L CA -1.031 53.887 54.840 0.131 0.000 0.818 107 L CB 2.107 44.199 42.059 0.056 0.000 1.369 107 L HN 0.031 nan 8.230 nan 0.000 0.412 108 I N -1.713 118.564 120.570 -0.489 0.000 2.785 108 I HA 0.965 5.136 4.170 0.002 0.000 0.302 108 I C -0.030 175.923 176.117 -0.273 0.000 1.069 108 I CA -0.732 60.289 61.300 -0.466 0.000 1.045 108 I CB 2.175 39.701 38.000 -0.789 0.000 1.236 108 I HN 0.530 nan 8.210 nan 0.000 0.429 109 G N 4.357 113.058 108.800 -0.164 0.000 2.389 109 G HA2 0.773 4.734 3.960 0.002 0.000 0.328 109 G HA3 0.773 4.734 3.960 0.002 0.000 0.328 109 G C -0.952 173.896 174.900 -0.087 0.000 1.133 109 G CA -0.763 44.275 45.100 -0.103 0.000 0.891 109 G HN 0.615 nan 8.290 nan 0.000 0.485 110 I N 0.789 121.323 120.570 -0.060 0.000 2.533 110 I HA 0.369 4.540 4.170 0.002 0.000 0.290 110 I C 0.503 176.641 176.117 0.035 0.000 1.056 110 I CA -0.985 60.311 61.300 -0.007 0.000 1.057 110 I CB 2.539 40.507 38.000 -0.054 0.000 1.240 110 I HN 0.587 nan 8.210 nan 0.000 0.423 111 G N 3.428 112.293 108.800 0.109 0.000 2.448 111 G HA2 0.341 4.303 3.960 0.002 0.000 0.309 111 G HA3 0.341 4.303 3.960 0.002 0.000 0.309 111 G C 0.988 175.939 174.900 0.085 0.000 1.027 111 G CA -0.139 44.989 45.100 0.048 0.000 1.104 111 G HN 0.943 nan 8.290 nan 0.000 0.428 112 G N 2.313 111.137 108.800 0.039 0.000 2.485 112 G HA2 -0.221 3.740 3.960 0.002 0.000 0.221 112 G HA3 -0.221 3.740 3.960 0.002 0.000 0.221 112 G C 1.663 176.577 174.900 0.024 0.000 1.115 112 G CA 0.256 45.382 45.100 0.042 0.000 0.751 112 G HN 0.619 nan 8.290 nan 0.000 0.567 113 R N -0.632 119.862 120.500 -0.010 0.000 2.299 113 R HA 0.217 4.559 4.340 0.002 0.000 0.197 113 R C 1.720 177.967 176.300 -0.088 0.000 0.971 113 R CA 0.241 56.322 56.100 -0.032 0.000 1.030 113 R CB 0.038 30.321 30.300 -0.028 0.000 0.932 113 R HN 0.297 nan 8.270 nan 0.000 0.477 114 M N -0.383 119.117 119.600 -0.167 0.000 2.414 114 M HA 0.148 4.629 4.480 0.002 0.000 0.251 114 M C -0.032 175.912 176.300 -0.594 0.000 1.116 114 M CA 0.776 55.836 55.300 -0.399 0.000 1.056 114 M CB 0.161 32.420 32.600 -0.568 0.000 1.388 114 M HN 0.026 nan 8.290 nan 0.000 0.487 115 H N -0.431 118.642 119.070 0.005 0.000 2.895 115 H HA 0.343 4.900 4.556 0.001 0.000 0.373 115 H C -0.055 175.270 175.328 -0.006 0.000 1.174 115 H CA -0.636 55.415 56.048 0.006 0.000 1.144 115 H CB 1.247 31.012 29.762 0.006 0.000 1.793 115 H HN 0.033 nan 8.280 nan 0.000 0.551 116 T N -1.709 112.913 114.554 0.115 0.000 2.813 116 T HA 0.104 4.456 4.350 0.002 0.000 0.297 116 T C 1.637 176.360 174.700 0.039 0.000 1.036 116 T CA -0.554 61.579 62.100 0.054 0.000 1.044 116 T CB 0.558 69.446 68.868 0.033 0.000 0.993 116 T HN 0.272 nan 8.240 nan 0.000 0.535 117 V N 1.974 121.891 119.914 0.006 0.000 2.332 117 V HA -0.170 3.951 4.120 0.002 0.000 0.248 117 V C 3.114 179.174 176.094 -0.056 0.000 1.055 117 V CA 2.373 64.658 62.300 -0.026 0.000 1.038 117 V CB -1.731 30.073 31.823 -0.032 0.000 0.651 117 V HN 1.089 nan 8.190 nan 0.000 0.450 118 A N -0.435 122.358 122.820 -0.044 0.000 1.902 118 A HA -0.255 4.066 4.320 0.002 0.000 0.217 118 A C 2.175 179.720 177.584 -0.066 0.000 1.181 118 A CA 1.958 53.959 52.037 -0.060 0.000 0.623 118 A CB -0.479 18.502 19.000 -0.032 0.000 0.818 118 A HN 0.638 nan 8.150 nan 0.000 0.443 119 E N -0.264 119.916 120.200 -0.033 0.000 2.051 119 E HA -0.121 4.231 4.350 0.002 0.000 0.192 119 E C 2.345 178.871 176.600 -0.123 0.000 0.991 119 E CA 1.019 57.393 56.400 -0.042 0.000 0.799 119 E CB -0.316 29.411 29.700 0.045 0.000 0.748 119 E HN 0.615 nan 8.360 nan 0.000 0.449 120 A N 1.161 123.915 122.820 -0.111 0.000 1.902 120 A HA -0.168 4.153 4.320 0.002 0.000 0.217 120 A C 2.192 179.680 177.584 -0.161 0.000 1.181 120 A CA 1.142 53.085 52.037 -0.157 0.000 0.623 120 A CB -0.622 18.331 19.000 -0.080 0.000 0.818 120 A HN 0.134 nan 8.150 nan 0.000 0.443 121 L N -1.010 120.103 121.223 -0.184 0.000 2.109 121 L HA -0.133 4.208 4.340 0.002 0.000 0.207 121 L C 3.071 179.825 176.870 -0.193 0.000 1.086 121 L CA 0.859 55.526 54.840 -0.287 0.000 0.760 121 L CB -0.633 41.116 42.059 -0.516 0.000 0.910 121 L HN 0.433 nan 8.230 nan 0.000 0.437 122 A N 0.691 123.431 122.820 -0.134 0.000 1.902 122 A HA -0.192 4.130 4.320 0.002 0.000 0.217 122 A C 2.221 179.761 177.584 -0.073 0.000 1.181 122 A CA 1.544 53.535 52.037 -0.078 0.000 0.623 122 A CB -0.635 18.322 19.000 -0.070 0.000 0.818 122 A HN 0.332 nan 8.150 nan 0.000 0.443 123 I N -0.478 120.021 120.570 -0.118 0.000 2.163 123 I HA -0.244 3.927 4.170 0.002 0.000 0.243 123 I C 2.378 178.470 176.117 -0.042 0.000 1.085 123 I CA 1.314 62.542 61.300 -0.121 0.000 1.347 123 I CB -0.441 37.430 38.000 -0.215 0.000 1.044 123 I HN 0.163 nan 8.210 nan 0.000 0.408 124 V N 0.908 120.800 119.914 -0.037 0.000 2.282 124 V HA -0.342 3.779 4.120 0.002 0.000 0.249 124 V C 2.132 178.283 176.094 0.095 0.000 1.057 124 V CA 2.190 64.518 62.300 0.048 0.000 1.032 124 V CB -0.738 31.105 31.823 0.034 0.000 0.645 124 V HN 0.421 nan 8.190 nan 0.000 0.447 125 D N 0.336 120.781 120.400 0.076 0.000 2.104 125 D HA -0.163 4.478 4.640 0.002 0.000 0.194 125 D C 2.237 178.567 176.300 0.050 0.000 0.994 125 D CA 1.806 55.859 54.000 0.088 0.000 0.830 125 D CB -0.482 40.378 40.800 0.101 0.000 0.959 125 D HN 0.454 nan 8.370 nan 0.000 0.452 126 A N 0.412 123.254 122.820 0.038 0.000 1.883 126 A HA -0.194 4.127 4.320 0.002 0.000 0.217 126 A C 2.147 179.767 177.584 0.059 0.000 1.186 126 A CA 1.200 53.252 52.037 0.025 0.000 0.624 126 A CB -1.037 17.960 19.000 -0.004 0.000 0.822 126 A HN 0.241 nan 8.150 nan 0.000 0.444 127 F N 1.112 121.020 119.950 -0.071 0.000 2.102 127 F HA -0.171 4.356 4.527 0.001 0.000 0.298 127 F C 2.234 177.993 175.800 -0.069 0.000 1.105 127 F CA 2.139 60.097 58.000 -0.069 0.000 1.239 127 F CB -0.275 38.679 39.000 -0.076 0.000 0.991 127 F HN 0.134 nan 8.300 nan 0.000 0.474 128 V N -2.200 117.617 119.914 -0.161 0.000 3.306 128 V HA 0.031 4.152 4.120 0.002 0.000 0.264 128 V C 1.628 177.606 176.094 -0.194 0.000 1.149 128 V CA 1.626 63.730 62.300 -0.328 0.000 1.143 128 V CB -1.272 30.288 31.823 -0.438 0.000 0.767 128 V HN 0.520 nan 8.190 nan 0.000 0.476 129 T N -3.740 110.756 114.554 -0.096 0.000 2.985 129 T HA 0.170 4.521 4.350 0.002 0.000 0.254 129 T C 0.795 175.474 174.700 -0.035 0.000 1.021 129 T CA 0.466 62.550 62.100 -0.028 0.000 0.957 129 T CB -0.204 68.675 68.868 0.018 0.000 1.047 129 T HN 0.414 nan 8.240 nan 0.000 0.511 130 T N 5.598 120.117 114.554 -0.058 0.000 2.749 130 T HA 0.445 4.796 4.350 0.002 0.000 0.295 130 T C -2.551 172.139 174.700 -0.017 0.000 0.936 130 T CA -1.022 61.060 62.100 -0.029 0.000 1.060 130 T CB 1.190 70.046 68.868 -0.020 0.000 0.904 130 T HN 0.263 nan 8.240 nan 0.000 0.500 131 P HA 0.054 nan 4.420 nan 0.000 0.275 131 P C -0.136 177.250 177.300 0.144 0.000 1.228 131 P CA -0.813 62.322 63.100 0.059 0.000 0.786 131 P CB 0.779 32.499 31.700 0.033 0.000 0.927 132 W N 3.510 124.794 121.300 -0.027 0.000 2.322 132 W HA -0.005 4.656 4.660 0.001 0.000 0.328 132 W C 0.922 177.458 176.519 0.029 0.000 1.395 132 W CA -0.038 57.307 57.345 0.001 0.000 1.267 132 W CB 0.612 30.071 29.460 -0.001 0.000 1.259 132 W HN 0.515 nan 8.180 nan 0.000 0.560 133 S N 4.331 119.853 115.700 -0.297 0.000 2.402 133 S HA -0.203 4.269 4.470 0.002 0.000 0.229 133 S C 1.026 175.166 174.600 -0.767 0.000 1.021 133 S CA 1.472 59.423 58.200 -0.414 0.000 0.974 133 S CB -0.219 62.888 63.200 -0.154 0.000 0.800 133 S HN 0.739 nan 8.310 nan 0.000 0.484 134 K N 0.122 119.477 120.400 -1.743 0.000 3.407 134 K HA -0.160 4.162 4.320 0.002 0.000 0.312 134 K C 0.268 176.525 176.600 -0.572 0.000 1.302 134 K CA 0.393 55.931 56.287 -1.248 0.000 0.931 134 K CB -2.710 29.413 32.500 -0.629 0.000 1.257 134 K HN 0.670 nan 8.250 nan 0.000 0.454 135 A N 1.570 124.115 122.820 -0.458 0.000 2.511 135 A HA 0.005 4.327 4.320 0.002 0.000 0.242 135 A C 1.497 178.982 177.584 -0.165 0.000 1.069 135 A CA 0.521 52.415 52.037 -0.239 0.000 0.763 135 A CB 0.579 19.445 19.000 -0.223 0.000 1.001 135 A HN 0.401 nan 8.150 nan 0.000 0.498 136 Q N 1.562 121.284 119.800 -0.131 0.000 2.112 136 Q HA -0.275 4.067 4.340 0.002 0.000 0.206 136 Q C 2.133 178.102 176.000 -0.052 0.000 0.987 136 Q CA 2.393 58.157 55.803 -0.065 0.000 0.858 136 Q CB -0.137 28.564 28.738 -0.061 0.000 0.905 136 Q HN 0.898 nan 8.270 nan 0.000 0.420 137 R N -1.258 119.150 120.500 -0.152 0.000 2.092 137 R HA -0.147 4.194 4.340 0.002 0.000 0.231 137 R C 1.782 178.067 176.300 -0.026 0.000 1.119 137 R CA 1.488 57.508 56.100 -0.135 0.000 0.970 137 R CB -0.642 29.522 30.300 -0.227 0.000 0.864 137 R HN 0.392 nan 8.270 nan 0.000 0.440 138 H N 0.687 119.797 119.070 0.067 0.000 2.357 138 H HA -0.073 4.485 4.556 0.002 0.000 0.301 138 H C 2.052 177.558 175.328 0.297 0.000 1.082 138 H CA 1.766 57.930 56.048 0.193 0.000 1.342 138 H CB -0.274 29.668 29.762 0.300 0.000 1.389 138 H HN 0.260 nan 8.280 nan 0.000 0.511 139 Q N 1.448 121.506 119.800 0.430 0.000 2.084 139 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 139 Q C 2.501 178.618 176.000 0.195 0.000 0.978 139 Q CA 1.621 57.641 55.803 0.362 0.000 0.844 139 Q CB -0.126 28.791 28.738 0.298 0.000 0.898 139 Q HN 0.351 nan 8.270 nan 0.000 0.426 140 R N -0.474 120.107 120.500 0.134 0.000 2.083 140 R HA -0.145 4.197 4.340 0.002 0.000 0.237 140 R C 2.190 178.543 176.300 0.088 0.000 1.137 140 R CA 1.781 57.933 56.100 0.086 0.000 0.951 140 R CB -0.081 30.250 30.300 0.050 0.000 0.851 140 R HN 0.194 nan 8.270 nan 0.000 0.434 141 R N -0.009 120.556 120.500 0.108 0.000 2.092 141 R HA -0.038 4.304 4.340 0.002 0.000 0.231 141 R C 2.330 178.683 176.300 0.088 0.000 1.119 141 R CA 1.648 57.806 56.100 0.096 0.000 0.970 141 R CB -0.303 30.066 30.300 0.114 0.000 0.864 141 R HN 0.292 nan 8.270 nan 0.000 0.440 142 I N 0.888 121.519 120.570 0.101 0.000 2.286 142 I HA -0.261 3.911 4.170 0.002 0.000 0.248 142 I C 1.388 177.538 176.117 0.055 0.000 1.115 142 I CA 1.188 62.523 61.300 0.057 0.000 1.392 142 I CB -0.246 37.765 38.000 0.019 0.000 1.065 142 I HN 0.114 nan 8.210 nan 0.000 0.418 143 D N 0.946 121.388 120.400 0.070 0.000 2.117 143 D HA -0.127 4.514 4.640 0.002 0.000 0.197 143 D C 2.245 178.581 176.300 0.060 0.000 0.987 143 D CA 1.329 55.365 54.000 0.060 0.000 0.829 143 D CB -0.169 40.669 40.800 0.064 0.000 0.961 143 D HN 0.313 nan 8.370 nan 0.000 0.460 144 I N 0.212 120.821 120.570 0.065 0.000 2.179 144 I HA -0.238 3.933 4.170 0.002 0.000 0.242 144 I C 2.295 178.468 176.117 0.094 0.000 1.088 144 I CA 0.498 61.840 61.300 0.069 0.000 1.357 144 I CB -0.095 37.939 38.000 0.056 0.000 1.051 144 I HN 0.001 nan 8.210 nan 0.000 0.409 145 L N 1.014 122.289 121.223 0.086 0.000 2.046 145 L HA -0.178 4.163 4.340 0.002 0.000 0.208 145 L C 2.562 179.512 176.870 0.134 0.000 1.077 145 L CA 2.159 57.069 54.840 0.117 0.000 0.747 145 L CB -0.827 41.281 42.059 0.082 0.000 0.896 145 L HN 0.216 nan 8.230 nan 0.000 0.432 146 A N -0.941 121.925 122.820 0.077 0.000 1.933 146 A HA -0.258 4.064 4.320 0.002 0.000 0.218 146 A C 2.249 179.850 177.584 0.029 0.000 1.175 146 A CA 1.751 53.814 52.037 0.043 0.000 0.628 146 A CB -0.656 18.358 19.000 0.024 0.000 0.814 146 A HN 0.536 nan 8.150 nan 0.000 0.444 147 E N -1.047 119.183 120.200 0.049 0.000 2.077 147 E HA -0.222 4.130 4.350 0.002 0.000 0.193 147 E C 1.775 178.391 176.600 0.027 0.000 0.989 147 E CA 1.691 58.109 56.400 0.030 0.000 0.800 147 E CB -0.582 29.146 29.700 0.047 0.000 0.746 147 E HN 0.683 nan 8.360 nan 0.000 0.452 148 Y N 1.245 121.539 120.300 -0.010 0.000 2.128 148 Y HA -0.199 4.352 4.550 0.003 0.000 0.284 148 Y C 2.006 177.867 175.900 -0.065 0.000 1.154 148 Y CA 2.288 60.389 58.100 0.003 0.000 1.149 148 Y CB -0.074 38.416 38.460 0.050 0.000 0.976 148 Y HN 0.107 nan 8.280 nan 0.000 0.505 149 E N -0.066 120.058 120.200 -0.126 0.000 2.118 149 E HA -0.286 4.065 4.350 0.002 0.000 0.195 149 E C 2.319 178.624 176.600 -0.491 0.000 0.992 149 E CA 1.213 57.436 56.400 -0.296 0.000 0.804 149 E CB -0.204 29.456 29.700 -0.066 0.000 0.741 149 E HN 0.463 nan 8.360 nan 0.000 0.458 150 R N 0.162 120.479 120.500 -0.304 0.000 2.090 150 R HA -0.094 4.247 4.340 0.002 0.000 0.228 150 R C 2.178 178.288 176.300 -0.316 0.000 1.110 150 R CA 1.836 57.787 56.100 -0.249 0.000 0.973 150 R CB 0.090 30.313 30.300 -0.128 0.000 0.869 150 R HN 0.218 nan 8.270 nan 0.000 0.440 151 T N -4.324 110.016 114.554 -0.357 0.000 2.959 151 T HA 0.073 4.424 4.350 0.002 0.000 0.254 151 T C 0.144 174.685 174.700 -0.265 0.000 1.003 151 T CA -0.212 61.740 62.100 -0.247 0.000 0.950 151 T CB 0.116 68.916 68.868 -0.114 0.000 1.090 151 T HN 0.335 nan 8.240 nan 0.000 0.503 152 H N 1.882 120.690 119.070 -0.436 0.000 2.731 152 H HA -0.109 4.449 4.556 0.002 0.000 0.305 152 H C -0.634 174.593 175.328 -0.167 0.000 1.132 152 H CA 1.145 56.822 56.048 -0.618 0.000 1.148 152 H CB -2.085 27.455 29.762 -0.370 0.000 1.379 152 H HN 0.713 nan 8.280 nan 0.000 0.398 153 E N 0.161 120.394 120.200 0.054 0.000 2.081 153 E HA 0.537 4.888 4.350 0.002 0.000 0.281 153 E C 0.434 177.243 176.600 0.348 0.000 0.986 153 E CA -0.162 56.344 56.400 0.177 0.000 0.796 153 E CB 1.131 30.887 29.700 0.094 0.000 1.085 153 E HN 0.413 nan 8.360 nan 0.000 0.398 154 A N 5.465 128.485 122.820 0.333 0.000 2.548 154 A HA 0.164 4.485 4.320 0.002 0.000 0.247 154 A C -1.975 175.679 177.584 0.117 0.000 1.067 154 A CA -1.012 51.147 52.037 0.203 0.000 0.757 154 A CB -0.484 18.574 19.000 0.096 0.000 0.996 154 A HN 0.358 nan 8.150 nan 0.000 0.504 155 P HA 0.259 nan 4.420 nan 0.000 0.268 155 P C -2.272 175.044 177.300 0.027 0.000 1.205 155 P CA -0.772 62.359 63.100 0.052 0.000 0.771 155 P CB -0.216 31.505 31.700 0.034 0.000 0.858 156 P HA 0.036 nan 4.420 nan 0.000 0.268 156 P C -0.643 176.663 177.300 0.010 0.000 1.205 156 P CA -0.076 63.036 63.100 0.019 0.000 0.771 156 P CB 0.286 31.998 31.700 0.020 0.000 0.858 157 V N 0.747 120.664 119.914 0.006 0.000 2.439 157 V HA 0.437 4.558 4.120 0.002 0.000 0.282 157 V C -1.652 174.445 176.094 0.005 0.000 1.039 157 V CA -1.705 60.597 62.300 0.003 0.000 0.913 157 V CB -0.475 31.348 31.823 -0.001 0.000 0.983 157 V HN 0.462 nan 8.190 nan 0.000 0.460 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.103 63.100 0.006 0.000 0.800 158 P CB 0.000 31.703 31.700 0.005 0.000 0.726