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 1cnj_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLINF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.301 175.328 -0.045 0.000 0.993 4 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 4 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 5 W N 2.274 123.766 121.300 0.320 0.000 2.093 5 W HA 0.533 5.210 4.660 0.028 0.000 0.352 5 W C -0.155 176.344 176.519 -0.034 0.000 1.294 5 W CA 0.231 57.636 57.345 0.099 0.000 1.290 5 W CB -0.296 29.033 29.460 -0.218 0.000 1.149 5 W HN 0.705 nan 8.180 nan 0.000 0.606 6 G N 0.512 109.468 108.800 0.260 0.000 2.588 6 G HA2 0.369 4.323 3.960 -0.010 0.000 0.281 6 G HA3 0.369 4.323 3.960 -0.010 0.000 0.281 6 G C -1.901 172.944 174.900 -0.093 0.000 1.223 6 G CA -0.741 44.287 45.100 -0.121 0.000 0.871 6 G HN 0.458 nan 8.290 nan 0.000 0.492 7 Y N 0.802 121.091 120.300 -0.018 0.000 2.682 7 Y HA 0.475 5.012 4.550 -0.022 0.000 0.251 7 Y C 1.456 177.309 175.900 -0.078 0.000 1.172 7 Y CA -0.153 57.938 58.100 -0.015 0.000 1.186 7 Y CB 1.066 39.507 38.460 -0.031 0.000 1.216 7 Y HN 0.660 nan 8.280 nan 0.000 0.540 8 G N 0.629 109.441 108.800 0.020 0.000 2.547 8 G HA2 0.190 4.144 3.960 -0.010 0.000 0.291 8 G HA3 0.190 4.144 3.960 -0.010 0.000 0.291 8 G C 0.829 175.726 174.900 -0.005 0.000 1.211 8 G CA -0.558 44.551 45.100 0.014 0.000 0.950 8 G HN 0.374 nan 8.290 nan 0.000 0.504 9 K N -1.691 118.680 120.400 -0.048 0.000 2.365 9 K HA -0.012 4.302 4.320 -0.010 0.000 0.199 9 K C 1.228 177.714 176.600 -0.189 0.000 1.045 9 K CA 1.459 57.670 56.287 -0.128 0.000 0.962 9 K CB -0.107 32.261 32.500 -0.221 0.000 0.759 9 K HN 0.584 nan 8.250 nan 0.000 0.469 10 H N 0.036 119.068 119.070 -0.062 0.000 2.622 10 H HA 0.121 4.670 4.556 -0.012 0.000 0.269 10 H C 0.273 175.251 175.328 -0.583 0.000 0.977 10 H CA 0.407 56.284 56.048 -0.284 0.000 1.179 10 H CB 0.508 30.172 29.762 -0.162 0.000 1.458 10 H HN 0.521 nan 8.280 nan 0.000 0.531 11 N N -0.804 117.791 118.700 -0.175 0.000 2.110 11 N HA 0.075 4.809 4.740 -0.010 0.000 0.230 11 N C 0.588 176.231 175.510 0.221 0.000 1.353 11 N CA 0.230 53.270 53.050 -0.018 0.000 0.807 11 N CB -0.175 38.337 38.487 0.043 0.000 1.244 11 N HN 0.135 nan 8.380 nan 0.000 0.504 12 G N 1.413 110.294 108.800 0.135 0.000 2.611 12 G HA2 0.307 4.261 3.960 -0.010 0.000 0.273 12 G HA3 0.307 4.261 3.960 -0.010 0.000 0.273 12 G C -1.443 173.121 174.900 -0.561 0.000 1.305 12 G CA -1.054 44.006 45.100 -0.066 0.000 1.010 12 G HN -0.082 nan 8.290 nan 0.000 0.509 13 P HA -0.165 nan 4.420 nan 0.000 0.218 13 P C 1.586 178.400 177.300 -0.810 0.000 1.152 13 P CA 1.264 63.301 63.100 -1.772 0.000 0.857 13 P CB 0.244 31.282 31.700 -1.103 0.000 0.787 14 E N -2.059 117.882 120.200 -0.432 0.000 2.347 14 E HA -0.140 4.204 4.350 -0.010 0.000 0.196 14 E C 1.710 178.225 176.600 -0.142 0.000 1.008 14 E CA 0.957 57.208 56.400 -0.248 0.000 0.852 14 E CB -0.606 28.928 29.700 -0.277 0.000 0.783 14 E HN 0.552 nan 8.360 nan 0.000 0.505 15 H N -1.939 117.116 119.070 -0.024 0.000 2.595 15 H HA -0.004 4.547 4.556 -0.008 0.000 0.265 15 H C 1.375 176.791 175.328 0.146 0.000 0.953 15 H CA 0.066 56.149 56.048 0.059 0.000 1.197 15 H CB 0.105 29.922 29.762 0.091 0.000 1.438 15 H HN 0.201 nan 8.280 nan 0.000 0.531 16 W N 2.209 123.598 121.300 0.148 0.000 2.308 16 W HA -0.202 4.453 4.660 -0.009 0.000 0.301 16 W C 2.592 179.200 176.519 0.149 0.000 1.220 16 W CA 1.422 58.862 57.345 0.158 0.000 1.240 16 W CB -1.262 28.231 29.460 0.055 0.000 1.142 16 W HN 0.518 nan 8.180 nan 0.000 0.521 17 H N 0.031 119.292 119.070 0.318 0.000 2.457 17 H HA -0.086 4.465 4.556 -0.009 0.000 0.297 17 H C 1.551 176.958 175.328 0.132 0.000 1.092 17 H CA 1.676 57.841 56.048 0.195 0.000 1.309 17 H CB -0.646 29.180 29.762 0.106 0.000 1.382 17 H HN 0.167 nan 8.280 nan 0.000 0.535 18 K N 0.227 120.343 120.400 -0.473 0.000 2.148 18 K HA -0.081 4.233 4.320 -0.010 0.000 0.204 18 K C 1.428 177.929 176.600 -0.165 0.000 1.050 18 K CA 1.415 57.524 56.287 -0.296 0.000 0.942 18 K CB 0.265 32.596 32.500 -0.281 0.000 0.724 18 K HN 0.335 nan 8.250 nan 0.000 0.446 19 D N -0.877 119.407 120.400 -0.194 0.000 2.388 19 D HA 0.049 4.683 4.640 -0.010 0.000 0.208 19 D C -0.355 175.428 176.300 -0.862 0.000 1.035 19 D CA 0.608 54.298 54.000 -0.517 0.000 0.875 19 D CB 0.536 40.967 40.800 -0.615 0.000 0.984 19 D HN 0.038 nan 8.370 nan 0.000 0.508 20 F N 0.080 120.035 119.950 0.008 0.000 2.686 20 F HA 0.314 4.834 4.527 -0.012 0.000 0.365 20 F C -1.925 173.903 175.800 0.046 0.000 1.196 20 F CA -1.952 56.042 58.000 -0.011 0.000 1.198 20 F CB 1.878 40.820 39.000 -0.096 0.000 1.454 20 F HN -0.274 nan 8.300 nan 0.000 0.539 21 P HA -0.227 nan 4.420 nan 0.000 0.218 21 P C 1.971 179.356 177.300 0.142 0.000 1.146 21 P CA 1.128 64.312 63.100 0.140 0.000 0.820 21 P CB 0.306 32.055 31.700 0.081 0.000 0.778 22 I N -0.506 120.148 120.570 0.139 0.000 2.850 22 I HA -0.181 3.983 4.170 -0.010 0.000 0.266 22 I C 1.873 178.061 176.117 0.120 0.000 1.257 22 I CA 0.581 61.947 61.300 0.109 0.000 1.465 22 I CB -0.966 37.088 38.000 0.090 0.000 1.091 22 I HN -0.146 nan 8.210 nan 0.000 0.467 23 A N -0.116 122.806 122.820 0.170 0.000 1.978 23 A HA -0.214 4.101 4.320 -0.010 0.000 0.220 23 A C 2.067 179.725 177.584 0.123 0.000 1.170 23 A CA 1.550 53.696 52.037 0.181 0.000 0.636 23 A CB -0.493 18.678 19.000 0.284 0.000 0.810 23 A HN 0.502 nan 8.150 nan 0.000 0.448 24 K N 0.071 120.531 120.400 0.100 0.000 2.570 24 K HA 0.235 4.550 4.320 -0.010 0.000 0.210 24 K C 0.894 177.522 176.600 0.046 0.000 1.048 24 K CA 0.056 56.372 56.287 0.048 0.000 1.167 24 K CB 0.389 32.898 32.500 0.015 0.000 0.892 24 K HN 0.407 nan 8.250 nan 0.000 0.480 25 G N 0.921 109.758 108.800 0.062 0.000 2.570 25 G HA2 -0.047 3.908 3.960 -0.010 0.000 0.276 25 G HA3 -0.047 3.908 3.960 -0.010 0.000 0.276 25 G C 0.590 175.521 174.900 0.052 0.000 1.346 25 G CA -0.328 44.806 45.100 0.056 0.000 1.034 25 G HN 0.104 nan 8.290 nan 0.000 0.512 26 E N -0.515 119.717 120.200 0.054 0.000 2.318 26 E HA -0.021 4.323 4.350 -0.010 0.000 0.193 26 E C 1.294 177.940 176.600 0.076 0.000 0.998 26 E CA 0.432 56.865 56.400 0.055 0.000 0.859 26 E CB 0.239 29.968 29.700 0.047 0.000 0.812 26 E HN 0.646 nan 8.360 nan 0.000 0.492 27 R N 0.765 121.321 120.500 0.095 0.000 2.782 27 R HA 0.295 4.630 4.340 -0.010 0.000 0.293 27 R C -0.113 176.287 176.300 0.167 0.000 1.333 27 R CA -0.399 55.784 56.100 0.139 0.000 1.479 27 R CB 0.431 30.814 30.300 0.139 0.000 1.306 27 R HN -0.222 nan 8.270 nan 0.000 0.654 28 Q N 0.899 120.785 119.800 0.145 0.000 2.260 28 Q HA 0.409 4.744 4.340 -0.010 0.000 0.242 28 Q C -0.414 175.690 176.000 0.173 0.000 0.932 28 Q CA -0.192 55.699 55.803 0.147 0.000 0.891 28 Q CB 2.163 30.962 28.738 0.101 0.000 1.222 28 Q HN 0.356 nan 8.270 nan 0.000 0.453 29 S N 1.988 117.792 115.700 0.173 0.000 2.638 29 S HA 0.666 5.130 4.470 -0.010 0.000 0.302 29 S C -2.337 172.252 174.600 -0.018 0.000 1.096 29 S CA -1.125 57.128 58.200 0.087 0.000 0.953 29 S CB 2.058 65.349 63.200 0.153 0.000 1.107 29 S HN 0.455 nan 8.310 nan 0.000 0.503 30 P HA 0.519 nan 4.420 nan 0.000 0.293 30 P C -1.003 176.099 177.300 -0.329 0.000 1.304 30 P CA -0.426 62.306 63.100 -0.615 0.000 0.767 30 P CB 0.600 31.745 31.700 -0.925 0.000 1.247 31 V N -4.451 115.251 119.914 -0.353 0.000 3.159 31 V HA 0.561 4.675 4.120 -0.010 0.000 0.308 31 V C -0.912 175.081 176.094 -0.169 0.000 1.190 31 V CA -1.079 61.078 62.300 -0.238 0.000 1.037 31 V CB 1.484 33.082 31.823 -0.374 0.000 1.060 31 V HN 0.434 nan 8.190 nan 0.000 0.437 32 D N 0.868 121.176 120.400 -0.153 0.000 2.264 32 D HA 0.436 5.070 4.640 -0.010 0.000 0.250 32 D C -0.364 175.820 176.300 -0.193 0.000 1.113 32 D CA -0.204 53.718 54.000 -0.130 0.000 0.871 32 D CB 1.028 41.764 40.800 -0.107 0.000 1.167 32 D HN 0.657 nan 8.370 nan 0.000 0.447 33 I N 3.594 124.026 120.570 -0.231 0.000 2.287 33 I HA 0.099 4.264 4.170 -0.010 0.000 0.290 33 I C 0.206 176.110 176.117 -0.354 0.000 1.069 33 I CA -0.484 60.584 61.300 -0.388 0.000 1.237 33 I CB 0.808 38.414 38.000 -0.657 0.000 1.418 33 I HN 0.353 nan 8.210 nan 0.000 0.481 34 D N 5.729 125.975 120.400 -0.257 0.000 2.352 34 D HA 0.009 4.644 4.640 -0.010 0.000 0.245 34 D C 1.462 177.648 176.300 -0.191 0.000 1.224 34 D CA -0.077 53.823 54.000 -0.167 0.000 0.879 34 D CB 1.275 42.024 40.800 -0.086 0.000 1.057 34 D HN 0.651 nan 8.370 nan 0.000 0.491 35 T N 1.189 115.606 114.554 -0.228 0.000 2.929 35 T HA -0.181 4.163 4.350 -0.010 0.000 0.271 35 T C 1.310 175.876 174.700 -0.222 0.000 1.085 35 T CA 1.181 63.162 62.100 -0.198 0.000 1.125 35 T CB -0.340 68.428 68.868 -0.166 0.000 0.874 35 T HN 0.504 nan 8.240 nan 0.000 0.494 36 H N -0.099 118.977 119.070 0.010 0.000 2.551 36 H HA 0.251 4.801 4.556 -0.009 0.000 0.266 36 H C 1.978 177.307 175.328 0.002 0.000 0.964 36 H CA 1.038 57.093 56.048 0.013 0.000 1.180 36 H CB 0.395 30.161 29.762 0.006 0.000 1.408 36 H HN 0.348 nan 8.280 nan 0.000 0.563 37 T N -0.340 114.252 114.554 0.063 0.000 3.015 37 T HA 0.258 4.602 4.350 -0.010 0.000 0.250 37 T C 1.078 175.788 174.700 0.015 0.000 1.057 37 T CA 0.283 62.402 62.100 0.032 0.000 1.066 37 T CB 0.093 68.964 68.868 0.005 0.000 0.959 37 T HN 0.341 nan 8.240 nan 0.000 0.488 38 A N 2.173 124.992 122.820 -0.000 0.000 2.546 38 A HA 0.364 4.678 4.320 -0.010 0.000 0.243 38 A C 0.302 177.914 177.584 0.047 0.000 1.063 38 A CA -0.040 52.012 52.037 0.026 0.000 0.757 38 A CB -0.005 19.033 19.000 0.064 0.000 0.991 38 A HN 0.196 nan 8.150 nan 0.000 0.503 39 K N 2.737 123.166 120.400 0.049 0.000 2.285 39 K HA 0.263 4.577 4.320 -0.010 0.000 0.286 39 K C -0.742 175.880 176.600 0.037 0.000 1.072 39 K CA -0.312 56.000 56.287 0.041 0.000 0.913 39 K CB 0.027 32.540 32.500 0.023 0.000 1.067 39 K HN 0.551 nan 8.250 nan 0.000 0.479 40 Y N 3.620 123.869 120.300 -0.085 0.000 2.569 40 Y HA 0.175 4.719 4.550 -0.010 0.000 0.332 40 Y C -0.620 175.229 175.900 -0.085 0.000 1.120 40 Y CA -0.196 57.822 58.100 -0.136 0.000 1.416 40 Y CB 0.473 38.850 38.460 -0.138 0.000 1.210 40 Y HN 0.651 nan 8.280 nan 0.000 0.528 41 D N 9.231 129.238 120.400 -0.654 0.000 2.453 41 D HA 0.272 4.906 4.640 -0.010 0.000 0.238 41 D C -2.068 173.780 176.300 -0.753 0.000 1.088 41 D CA -2.424 51.233 54.000 -0.572 0.000 0.854 41 D CB 1.677 42.334 40.800 -0.240 0.000 1.076 41 D HN 0.392 nan 8.370 nan 0.000 0.533 42 P HA -0.084 nan 4.420 nan 0.000 0.234 42 P C 0.831 178.013 177.300 -0.197 0.000 1.167 42 P CA 0.462 63.285 63.100 -0.462 0.000 0.763 42 P CB 0.253 31.788 31.700 -0.274 0.000 0.835 43 S N -1.617 113.978 115.700 -0.175 0.000 2.528 43 S HA 0.063 4.527 4.470 -0.010 0.000 0.219 43 S C 0.856 175.426 174.600 -0.051 0.000 0.985 43 S CA -0.258 57.891 58.200 -0.085 0.000 0.914 43 S CB -0.776 62.384 63.200 -0.067 0.000 0.776 43 S HN -0.075 nan 8.310 nan 0.000 0.526 44 L N 3.023 124.205 121.223 -0.068 0.000 2.477 44 L HA 0.395 4.729 4.340 -0.010 0.000 0.272 44 L C 0.181 177.078 176.870 0.045 0.000 1.157 44 L CA 0.434 55.280 54.840 0.009 0.000 0.889 44 L CB 0.120 42.175 42.059 -0.006 0.000 1.158 44 L HN 0.089 nan 8.230 nan 0.000 0.473 45 K N 5.868 126.311 120.400 0.073 0.000 2.126 45 K HA 0.411 4.725 4.320 -0.010 0.000 0.257 45 K C -2.196 174.477 176.600 0.122 0.000 1.007 45 K CA -1.285 55.041 56.287 0.065 0.000 0.928 45 K CB -0.004 32.514 32.500 0.031 0.000 1.013 45 K HN 0.376 nan 8.250 nan 0.000 0.473 46 P HA 0.066 nan 4.420 nan 0.000 0.274 46 P C -0.425 176.903 177.300 0.047 0.000 1.231 46 P CA -0.235 62.933 63.100 0.114 0.000 0.790 46 P CB 0.598 32.330 31.700 0.053 0.000 0.951 47 L N 1.002 122.234 121.223 0.015 0.000 2.452 47 L HA 0.188 4.522 4.340 -0.010 0.000 0.267 47 L C 1.089 177.881 176.870 -0.130 0.000 1.188 47 L CA 0.324 55.077 54.840 -0.144 0.000 0.821 47 L CB 0.473 42.384 42.059 -0.247 0.000 1.102 47 L HN 0.430 nan 8.230 nan 0.000 0.470 48 S N 2.025 117.623 115.700 -0.170 0.000 2.707 48 S HA 0.399 4.863 4.470 -0.010 0.000 0.312 48 S C -1.033 173.431 174.600 -0.227 0.000 1.116 48 S CA -0.560 57.545 58.200 -0.158 0.000 1.078 48 S CB 1.335 64.465 63.200 -0.116 0.000 0.997 48 S HN 0.343 nan 8.310 nan 0.000 0.477 49 V N 5.573 125.320 119.914 -0.278 0.000 2.334 49 V HA 0.636 4.750 4.120 -0.010 0.000 0.281 49 V C -0.587 175.271 176.094 -0.392 0.000 1.016 49 V CA -0.204 61.820 62.300 -0.460 0.000 0.832 49 V CB 1.500 32.950 31.823 -0.621 0.000 0.999 49 V HN 0.860 nan 8.190 nan 0.000 0.439 50 S N 7.754 123.284 115.700 -0.282 0.000 2.475 50 S HA 0.450 4.914 4.470 -0.010 0.000 0.249 50 S C -0.357 174.294 174.600 0.085 0.000 1.298 50 S CA -0.312 57.830 58.200 -0.098 0.000 1.125 50 S CB 0.310 63.486 63.200 -0.041 0.000 1.054 50 S HN 0.787 nan 8.310 nan 0.000 0.484 51 Y N 1.751 122.037 120.300 -0.023 0.000 2.555 51 Y HA 0.106 4.652 4.550 -0.007 0.000 0.259 51 Y C 1.832 177.733 175.900 0.001 0.000 1.179 51 Y CA -1.474 56.617 58.100 -0.014 0.000 1.230 51 Y CB -0.321 38.125 38.460 -0.024 0.000 1.146 51 Y HN 0.574 nan 8.280 nan 0.000 0.526 52 D N -0.638 119.844 120.400 0.137 0.000 2.178 52 D HA -0.175 4.459 4.640 -0.010 0.000 0.201 52 D C 0.848 177.193 176.300 0.074 0.000 0.980 52 D CA 1.105 55.153 54.000 0.080 0.000 0.842 52 D CB 0.059 40.884 40.800 0.043 0.000 0.948 52 D HN 0.238 nan 8.370 nan 0.000 0.472 53 Q N 0.363 120.213 119.800 0.084 0.000 2.204 53 Q HA 0.375 4.709 4.340 -0.010 0.000 0.209 53 Q C 0.177 176.235 176.000 0.097 0.000 0.861 53 Q CA -0.255 55.592 55.803 0.074 0.000 0.971 53 Q CB 0.785 29.559 28.738 0.059 0.000 1.095 53 Q HN 0.343 nan 8.270 nan 0.000 0.486 54 A N 0.962 123.855 122.820 0.121 0.000 2.483 54 A HA 0.303 4.617 4.320 -0.010 0.000 0.238 54 A C 0.039 177.752 177.584 0.215 0.000 1.070 54 A CA 0.502 52.646 52.037 0.178 0.000 0.770 54 A CB 0.326 19.422 19.000 0.160 0.000 1.008 54 A HN 0.108 nan 8.150 nan 0.000 0.497 55 T N 2.173 116.900 114.554 0.287 0.000 3.008 55 T HA 0.430 4.774 4.350 -0.010 0.000 0.328 55 T C -0.008 174.723 174.700 0.052 0.000 1.020 55 T CA -0.139 62.050 62.100 0.148 0.000 1.043 55 T CB 0.594 69.520 68.868 0.097 0.000 1.010 55 T HN 0.939 nan 8.240 nan 0.000 0.466 56 S N 3.160 118.750 115.700 -0.183 0.000 2.580 56 S HA 0.540 5.004 4.470 -0.010 0.000 0.274 56 S C 0.904 175.348 174.600 -0.260 0.000 1.329 56 S CA -0.825 57.019 58.200 -0.594 0.000 1.036 56 S CB 0.959 63.812 63.200 -0.577 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.515 57 L N 0.678 121.763 121.223 -0.231 0.000 2.519 57 L HA 0.389 4.724 4.340 -0.010 0.000 0.194 57 L C 0.851 177.690 176.870 -0.051 0.000 1.072 57 L CA -0.084 54.696 54.840 -0.099 0.000 0.845 57 L CB -0.071 41.950 42.059 -0.063 0.000 1.138 57 L HN 0.846 nan 8.230 nan 0.000 0.487 58 R N -0.551 119.914 120.500 -0.058 0.000 2.747 58 R HA 0.629 4.963 4.340 -0.010 0.000 0.272 58 R C -1.452 174.801 176.300 -0.078 0.000 1.032 58 R CA -0.685 55.410 56.100 -0.010 0.000 0.896 58 R CB 1.655 31.937 30.300 -0.031 0.000 1.253 58 R HN -0.034 nan 8.270 nan 0.000 0.461 59 I N 1.488 121.984 120.570 -0.124 0.000 2.582 59 I HA 0.652 4.816 4.170 -0.010 0.000 0.292 59 I C -1.679 174.344 176.117 -0.157 0.000 1.066 59 I CA -1.304 59.852 61.300 -0.240 0.000 1.053 59 I CB 1.842 39.514 38.000 -0.547 0.000 1.241 59 I HN 0.764 nan 8.210 nan 0.000 0.421 60 L N 4.614 125.773 121.223 -0.106 0.000 2.424 60 L HA 0.667 5.001 4.340 -0.010 0.000 0.258 60 L C -1.472 175.379 176.870 -0.032 0.000 0.995 60 L CA -0.819 53.976 54.840 -0.075 0.000 0.821 60 L CB 1.832 43.850 42.059 -0.069 0.000 1.383 60 L HN 0.503 nan 8.230 nan 0.000 0.410 61 N N 1.584 120.262 118.700 -0.036 0.000 2.439 61 N HA 0.211 4.945 4.740 -0.010 0.000 0.249 61 N C -0.376 175.099 175.510 -0.058 0.000 1.003 61 N CA -0.398 52.646 53.050 -0.009 0.000 0.942 61 N CB 1.036 39.517 38.487 -0.010 0.000 1.115 61 N HN 0.891 nan 8.380 nan 0.000 0.505 62 N N 2.935 121.554 118.700 -0.135 0.000 2.268 62 N HA 0.180 4.914 4.740 -0.010 0.000 0.204 62 N C 1.057 176.442 175.510 -0.209 0.000 1.124 62 N CA 0.301 53.226 53.050 -0.210 0.000 0.838 62 N CB 0.255 38.543 38.487 -0.331 0.000 0.994 62 N HN 0.663 nan 8.380 nan 0.000 0.489 63 G N 0.534 109.280 108.800 -0.090 0.000 2.234 63 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.235 63 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.235 63 G C 0.691 175.713 174.900 0.204 0.000 0.997 63 G CA 0.488 45.613 45.100 0.041 0.000 0.623 63 G HN 0.723 nan 8.290 nan 0.000 0.514 64 H N -1.019 118.152 119.070 0.168 0.000 3.440 64 H HA 0.717 5.284 4.556 0.017 0.000 0.259 64 H C 0.701 176.160 175.328 0.219 0.000 1.120 64 H CA 0.928 57.157 56.048 0.302 0.000 1.191 64 H CB 0.466 30.358 29.762 0.217 0.000 1.537 64 H HN 1.528 nan 8.280 nan 0.000 0.547 65 A N 1.136 123.940 122.820 -0.027 0.000 2.410 65 A HA 0.452 4.766 4.320 -0.010 0.000 0.300 65 A C -2.057 175.559 177.584 0.055 0.000 1.077 65 A CA -0.618 51.427 52.037 0.012 0.000 0.610 65 A CB 0.283 19.245 19.000 -0.064 0.000 1.371 65 A HN 0.256 nan 8.150 nan 0.000 0.510 66 F N 0.238 120.241 119.950 0.088 0.000 2.482 66 F HA 0.775 5.284 4.527 -0.031 0.000 0.331 66 F C -0.510 175.278 175.800 -0.020 0.000 1.115 66 F CA -0.837 57.141 58.000 -0.036 0.000 0.955 66 F CB 1.211 40.146 39.000 -0.109 0.000 1.136 66 F HN 0.503 nan 8.300 nan 0.000 0.452 67 N N 2.190 120.899 118.700 0.015 0.000 2.399 67 N HA 0.599 5.333 4.740 -0.010 0.000 0.295 67 N C -1.614 173.803 175.510 -0.155 0.000 1.048 67 N CA -1.008 51.999 53.050 -0.070 0.000 0.886 67 N CB 2.553 41.001 38.487 -0.065 0.000 1.185 67 N HN 0.453 nan 8.380 nan 0.000 0.487 68 V N 2.260 121.950 119.914 -0.373 0.000 2.347 68 V HA 0.213 4.327 4.120 -0.010 0.000 0.280 68 V C -0.130 175.772 176.094 -0.321 0.000 1.021 68 V CA -0.463 61.523 62.300 -0.524 0.000 0.847 68 V CB 1.023 32.186 31.823 -1.099 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.444 69 E N 3.868 123.931 120.200 -0.229 0.000 2.248 69 E HA 0.645 4.989 4.350 -0.010 0.000 0.272 69 E C -1.393 175.093 176.600 -0.191 0.000 1.008 69 E CA -0.403 55.954 56.400 -0.072 0.000 0.856 69 E CB 1.865 31.532 29.700 -0.055 0.000 1.120 69 E HN 0.480 nan 8.360 nan 0.000 0.397 70 F N 0.298 120.243 119.950 -0.007 0.000 2.579 70 F HA 0.183 4.704 4.527 -0.010 0.000 0.324 70 F C 0.045 175.871 175.800 0.043 0.000 1.058 70 F CA -1.128 56.887 58.000 0.025 0.000 0.944 70 F CB 1.319 40.330 39.000 0.018 0.000 1.245 70 F HN 0.300 nan 8.300 nan 0.000 0.477 71 D N 1.238 121.774 120.400 0.226 0.000 2.338 71 D HA 0.112 4.746 4.640 -0.010 0.000 0.255 71 D C -0.151 176.267 176.300 0.196 0.000 1.237 71 D CA -0.137 53.961 54.000 0.164 0.000 0.883 71 D CB 0.351 41.220 40.800 0.115 0.000 1.087 71 D HN 0.495 nan 8.370 nan 0.000 0.485 72 D N 1.236 121.769 120.400 0.223 0.000 2.643 72 D HA -0.026 4.608 4.640 -0.010 0.000 0.244 72 D C 0.552 177.026 176.300 0.290 0.000 1.257 72 D CA -0.263 53.901 54.000 0.273 0.000 0.831 72 D CB -0.343 40.737 40.800 0.467 0.000 1.043 72 D HN 0.187 nan 8.370 nan 0.000 0.488 73 S N -1.352 114.465 115.700 0.195 0.000 2.593 73 S HA 0.106 4.570 4.470 -0.010 0.000 0.217 73 S C 0.684 175.363 174.600 0.132 0.000 0.966 73 S CA -0.137 58.166 58.200 0.171 0.000 0.914 73 S CB 0.082 63.353 63.200 0.118 0.000 0.776 73 S HN 0.286 nan 8.310 nan 0.000 0.523 74 Q N -0.071 119.792 119.800 0.106 0.000 2.534 74 Q HA 0.293 4.627 4.340 -0.010 0.000 0.290 74 Q C -1.938 174.080 176.000 0.030 0.000 0.991 74 Q CA -0.887 54.953 55.803 0.061 0.000 0.783 74 Q CB 1.147 29.917 28.738 0.053 0.000 1.470 74 Q HN 0.030 nan 8.270 nan 0.000 0.406 75 D N 1.697 122.098 120.400 0.001 0.000 2.600 75 D HA 0.061 4.695 4.640 -0.010 0.000 0.226 75 D C 0.308 176.616 176.300 0.013 0.000 1.119 75 D CA 0.519 54.507 54.000 -0.020 0.000 1.051 75 D CB 0.341 41.120 40.800 -0.034 0.000 1.106 75 D HN 0.262 nan 8.370 nan 0.000 0.491 76 K N 0.297 120.718 120.400 0.035 0.000 2.078 76 K HA 0.177 4.491 4.320 -0.010 0.000 0.203 76 K C 0.687 177.334 176.600 0.078 0.000 1.043 76 K CA 0.467 56.790 56.287 0.060 0.000 0.960 76 K CB 0.483 33.033 32.500 0.083 0.000 0.761 76 K HN 0.148 nan 8.250 nan 0.000 0.448 77 A N 1.905 124.770 122.820 0.075 0.000 2.310 77 A HA 0.480 4.794 4.320 -0.010 0.000 0.304 77 A C -0.532 177.159 177.584 0.178 0.000 1.231 77 A CA -0.682 51.443 52.037 0.145 0.000 0.799 77 A CB 0.735 19.691 19.000 -0.074 0.000 1.162 77 A HN 0.051 nan 8.150 nan 0.000 0.486 78 V N 0.804 120.839 119.914 0.201 0.000 3.001 78 V HA 0.812 4.926 4.120 -0.010 0.000 0.314 78 V C -0.720 175.401 176.094 0.046 0.000 1.099 78 V CA -1.001 61.372 62.300 0.121 0.000 0.989 78 V CB 1.921 33.749 31.823 0.008 0.000 1.040 78 V HN 0.815 nan 8.190 nan 0.000 0.434 79 L N 3.226 124.423 121.223 -0.044 0.000 2.362 79 L HA 0.779 5.113 4.340 -0.010 0.000 0.275 79 L C -0.521 176.248 176.870 -0.168 0.000 0.998 79 L CA -0.414 54.279 54.840 -0.246 0.000 0.820 79 L CB 1.738 43.423 42.059 -0.624 0.000 1.270 79 L HN 1.156 nan 8.230 nan 0.000 0.415 80 K N 2.932 123.226 120.400 -0.176 0.000 2.507 80 K HA 0.841 5.155 4.320 -0.010 0.000 0.284 80 K C -0.197 176.318 176.600 -0.142 0.000 1.038 80 K CA -0.194 56.025 56.287 -0.113 0.000 0.903 80 K CB 1.707 34.173 32.500 -0.057 0.000 1.531 80 K HN 0.717 nan 8.250 nan 0.000 0.430 81 G N -0.486 108.256 108.800 -0.098 0.000 2.584 81 G HA2 0.177 4.131 3.960 -0.010 0.000 0.229 81 G HA3 0.177 4.131 3.960 -0.010 0.000 0.229 81 G C 0.589 175.423 174.900 -0.111 0.000 1.320 81 G CA 0.453 45.502 45.100 -0.085 0.000 0.891 81 G HN 1.824 nan 8.290 nan 0.000 0.573 82 G N -0.601 108.159 108.800 -0.068 0.000 2.611 82 G HA2 -0.056 3.898 3.960 -0.010 0.000 0.301 82 G HA3 -0.056 3.898 3.960 -0.010 0.000 0.301 82 G C -0.374 174.532 174.900 0.011 0.000 1.233 82 G CA 1.729 46.806 45.100 -0.039 0.000 0.993 82 G HN 1.624 nan 8.290 nan 0.000 0.553 83 P HA 0.292 nan 4.420 nan 0.000 0.262 83 P C 0.515 177.789 177.300 -0.043 0.000 1.304 83 P CA 0.140 63.246 63.100 0.010 0.000 0.859 83 P CB -0.010 31.719 31.700 0.049 0.000 1.310 84 L N 0.339 121.505 121.223 -0.095 0.000 2.357 84 L HA 0.417 4.751 4.340 -0.010 0.000 0.273 84 L C 0.274 177.157 176.870 0.022 0.000 1.080 84 L CA -0.418 54.379 54.840 -0.072 0.000 0.803 84 L CB 0.618 42.554 42.059 -0.204 0.000 1.174 84 L HN -0.248 nan 8.230 nan 0.000 0.443 85 D N 2.260 122.717 120.400 0.096 0.000 2.425 85 D HA 0.560 5.194 4.640 -0.010 0.000 0.240 85 D C 0.300 176.658 176.300 0.095 0.000 1.080 85 D CA 0.350 54.391 54.000 0.068 0.000 0.836 85 D CB 1.930 42.759 40.800 0.048 0.000 1.125 85 D HN 0.776 nan 8.370 nan 0.000 0.525 86 G N 1.811 110.635 108.800 0.040 0.000 2.655 86 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.680 86 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.680 86 G C -0.538 174.379 174.900 0.028 0.000 1.302 86 G CA -0.970 44.116 45.100 -0.024 0.000 0.872 86 G HN 0.379 nan 8.290 nan 0.000 0.540 87 T N 0.836 115.335 114.554 -0.091 0.000 2.829 87 T HA 0.630 4.974 4.350 -0.010 0.000 0.282 87 T C -0.954 173.641 174.700 -0.175 0.000 0.990 87 T CA 0.082 62.144 62.100 -0.063 0.000 1.028 87 T CB 1.103 69.904 68.868 -0.112 0.000 0.951 87 T HN 0.485 nan 8.240 nan 0.000 0.460 88 Y N 1.484 121.667 120.300 -0.194 0.000 2.364 88 Y HA 0.490 5.034 4.550 -0.011 0.000 0.340 88 Y C 0.752 176.531 175.900 -0.202 0.000 0.975 88 Y CA -1.110 56.863 58.100 -0.211 0.000 1.089 88 Y CB 1.346 39.714 38.460 -0.153 0.000 1.192 88 Y HN 0.364 nan 8.280 nan 0.000 0.454 89 R N 2.417 122.722 120.500 -0.325 0.000 2.368 89 R HA 0.393 4.727 4.340 -0.010 0.000 0.302 89 R C -1.024 175.205 176.300 -0.119 0.000 1.002 89 R CA -1.148 54.766 56.100 -0.310 0.000 0.929 89 R CB 1.210 31.090 30.300 -0.700 0.000 1.073 89 R HN 0.542 nan 8.270 nan 0.000 0.464 90 L N 4.482 125.676 121.223 -0.047 0.000 2.410 90 L HA 0.091 4.425 4.340 -0.010 0.000 0.273 90 L C 0.511 177.309 176.870 -0.120 0.000 1.144 90 L CA 0.844 55.484 54.840 -0.333 0.000 0.863 90 L CB 0.472 42.185 42.059 -0.575 0.000 1.140 90 L HN 0.794 nan 8.230 nan 0.000 0.463 91 I N 3.555 124.124 120.570 -0.002 0.000 3.718 91 I HA 0.247 4.411 4.170 -0.010 0.000 0.297 91 I C -0.171 176.045 176.117 0.166 0.000 1.220 91 I CA 0.153 61.564 61.300 0.184 0.000 1.381 91 I CB 0.286 38.468 38.000 0.304 0.000 1.238 91 I HN 0.971 nan 8.210 nan 0.000 0.448 92 N N -0.491 118.267 118.700 0.097 0.000 3.046 92 N HA 0.341 5.075 4.740 -0.010 0.000 0.243 92 N C -1.227 174.391 175.510 0.181 0.000 1.452 92 N CA -0.732 52.420 53.050 0.172 0.000 0.882 92 N CB 1.329 39.872 38.487 0.094 0.000 1.425 92 N HN 0.024 nan 8.380 nan 0.000 0.517 93 F N -1.590 118.444 119.950 0.140 0.000 2.601 93 F HA 0.774 5.299 4.527 -0.003 0.000 0.309 93 F C -1.009 174.766 175.800 -0.042 0.000 1.089 93 F CA -0.631 57.352 58.000 -0.028 0.000 0.940 93 F CB 1.445 40.395 39.000 -0.083 0.000 1.273 93 F HN 0.799 nan 8.300 nan 0.000 0.450 94 H N -0.009 119.129 119.070 0.114 0.000 2.933 94 H HA 0.680 5.233 4.556 -0.004 0.000 0.310 94 H C -2.216 172.939 175.328 -0.288 0.000 1.351 94 H CA -1.123 54.853 56.048 -0.121 0.000 1.137 94 H CB 1.938 31.644 29.762 -0.093 0.000 1.853 94 H HN 0.661 nan 8.280 nan 0.000 0.539 95 F N -0.429 119.478 119.950 -0.072 0.000 2.640 95 F HA 0.493 5.010 4.527 -0.017 0.000 0.324 95 F C 0.026 175.851 175.800 0.041 0.000 1.077 95 F CA -0.672 57.372 58.000 0.073 0.000 0.965 95 F CB 2.010 41.151 39.000 0.237 0.000 1.351 95 F HN 0.427 nan 8.300 nan 0.000 0.487 96 H N 0.026 119.421 119.070 0.542 0.000 2.667 96 H HA 0.345 4.899 4.556 -0.003 0.000 0.353 96 H C -1.594 174.042 175.328 0.512 0.000 1.072 96 H CA -0.893 55.342 56.048 0.311 0.000 1.214 96 H CB 2.154 32.071 29.762 0.258 0.000 1.600 96 H HN 0.799 nan 8.280 nan 0.000 0.527 97 W N 1.667 123.216 121.300 0.415 0.000 3.047 97 W HA 0.701 5.343 4.660 -0.029 0.000 0.341 97 W C -0.780 175.959 176.519 0.367 0.000 1.225 97 W CA -1.333 56.221 57.345 0.349 0.000 1.150 97 W CB 0.562 30.242 29.460 0.366 0.000 1.470 97 W HN 0.683 nan 8.180 nan 0.000 0.578 98 G N -0.220 108.873 108.800 0.488 0.000 2.601 98 G HA2 0.427 4.381 3.960 -0.010 0.000 0.317 98 G HA3 0.427 4.381 3.960 -0.010 0.000 0.317 98 G C 0.221 175.355 174.900 0.390 0.000 1.246 98 G CA -0.455 44.895 45.100 0.417 0.000 1.012 98 G HN 0.892 nan 8.290 nan 0.000 0.494 99 S N -1.390 114.496 115.700 0.309 0.000 2.527 99 S HA 0.271 4.736 4.470 -0.010 0.000 0.222 99 S C 0.643 175.352 174.600 0.181 0.000 0.985 99 S CA 0.144 58.486 58.200 0.238 0.000 0.921 99 S CB -0.306 63.012 63.200 0.197 0.000 0.772 99 S HN 0.317 nan 8.310 nan 0.000 0.529 100 L N 0.441 121.766 121.223 0.169 0.000 2.415 100 L HA 0.459 4.793 4.340 -0.010 0.000 0.256 100 L C -0.205 176.721 176.870 0.093 0.000 1.010 100 L CA -0.915 53.992 54.840 0.111 0.000 0.826 100 L CB 1.616 43.730 42.059 0.091 0.000 1.405 100 L HN -0.201 nan 8.230 nan 0.000 0.410 101 D N 1.214 121.649 120.400 0.057 0.000 2.265 101 D HA -0.097 4.537 4.640 -0.010 0.000 0.208 101 D C 1.690 177.999 176.300 0.015 0.000 0.977 101 D CA 1.364 55.387 54.000 0.039 0.000 0.871 101 D CB 0.090 40.901 40.800 0.018 0.000 0.925 101 D HN 0.794 nan 8.370 nan 0.000 0.485 102 G N -0.353 108.449 108.800 0.004 0.000 2.985 102 G HA2 0.021 3.975 3.960 -0.010 0.000 0.209 102 G HA3 0.021 3.975 3.960 -0.010 0.000 0.209 102 G C 0.368 175.222 174.900 -0.077 0.000 1.165 102 G CA -0.066 45.010 45.100 -0.040 0.000 0.776 102 G HN 0.367 nan 8.290 nan 0.000 0.541 103 Q N -3.410 116.352 119.800 -0.064 0.000 2.534 103 Q HA 0.617 4.951 4.340 -0.010 0.000 0.290 103 Q C 0.099 175.979 176.000 -0.199 0.000 0.991 103 Q CA -0.534 55.141 55.803 -0.213 0.000 0.783 103 Q CB 1.495 30.150 28.738 -0.139 0.000 1.470 103 Q HN 0.355 nan 8.270 nan 0.000 0.406 104 G N 0.546 108.999 108.800 -0.578 0.000 3.505 104 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.210 104 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.210 104 G C 0.081 174.861 174.900 -0.200 0.000 1.047 104 G CA 0.075 45.015 45.100 -0.268 0.000 0.884 104 G HN 1.150 nan 8.290 nan 0.000 0.434 105 S N 0.545 116.167 115.700 -0.130 0.000 2.593 105 S HA 0.586 5.050 4.470 -0.010 0.000 0.269 105 S C 0.834 175.427 174.600 -0.011 0.000 1.334 105 S CA 0.700 58.968 58.200 0.113 0.000 1.015 105 S CB 2.027 65.440 63.200 0.354 0.000 0.912 105 S HN 0.403 nan 8.310 nan 0.000 0.541 106 E N 0.592 120.879 120.200 0.144 0.000 2.110 106 E HA 0.049 4.393 4.350 -0.010 0.000 0.193 106 E C -0.112 176.480 176.600 -0.014 0.000 0.950 106 E CA 0.414 56.854 56.400 0.066 0.000 0.840 106 E CB -0.162 29.531 29.700 -0.012 0.000 0.809 106 E HN 0.774 nan 8.360 nan 0.000 0.465 107 H N 0.696 119.860 119.070 0.157 0.000 2.615 107 H HA 0.155 4.704 4.556 -0.010 0.000 0.363 107 H C 0.059 175.528 175.328 0.235 0.000 1.148 107 H CA 0.427 56.569 56.048 0.157 0.000 1.401 107 H CB 1.000 30.878 29.762 0.194 0.000 1.461 107 H HN 0.025 nan 8.280 nan 0.000 0.588 108 T N -1.010 113.652 114.554 0.179 0.000 2.916 108 T HA 0.612 4.956 4.350 -0.010 0.000 0.292 108 T C -0.886 173.786 174.700 -0.047 0.000 1.055 108 T CA -1.014 61.097 62.100 0.019 0.000 1.009 108 T CB 1.234 70.064 68.868 -0.063 0.000 1.118 108 T HN 0.272 nan 8.240 nan 0.000 0.497 109 V N 2.386 122.225 119.914 -0.126 0.000 2.350 109 V HA 0.365 4.479 4.120 -0.010 0.000 0.285 109 V C -0.452 175.558 176.094 -0.140 0.000 1.014 109 V CA -0.593 61.607 62.300 -0.167 0.000 0.831 109 V CB 0.766 32.534 31.823 -0.091 0.000 1.000 109 V HN 1.118 nan 8.190 nan 0.000 0.433 110 D N 4.735 125.050 120.400 -0.143 0.000 2.708 110 D HA -0.176 4.458 4.640 -0.010 0.000 0.236 110 D C 1.052 177.301 176.300 -0.086 0.000 1.146 110 D CA 0.965 54.911 54.000 -0.091 0.000 0.662 110 D CB -0.440 40.326 40.800 -0.056 0.000 1.059 110 D HN 0.829 nan 8.370 nan 0.000 0.428 111 K N -2.676 117.665 120.400 -0.099 0.000 3.547 111 K HA -0.255 4.060 4.320 -0.010 0.000 0.309 111 K C 0.542 177.065 176.600 -0.129 0.000 1.324 111 K CA 1.222 57.452 56.287 -0.095 0.000 0.988 111 K CB -1.335 31.123 32.500 -0.070 0.000 1.261 111 K HN 0.559 nan 8.250 nan 0.000 0.444 112 K N 2.487 122.786 120.400 -0.169 0.000 2.349 112 K HA 0.121 4.435 4.320 -0.010 0.000 0.288 112 K C -0.367 176.037 176.600 -0.326 0.000 1.058 112 K CA 0.118 56.245 56.287 -0.266 0.000 0.953 112 K CB 0.496 32.796 32.500 -0.333 0.000 0.997 112 K HN -0.005 nan 8.250 nan 0.000 0.477 113 K N 3.495 123.702 120.400 -0.322 0.000 2.156 113 K HA 0.200 4.514 4.320 -0.010 0.000 0.271 113 K C -0.848 175.547 176.600 -0.342 0.000 0.995 113 K CA -0.591 55.530 56.287 -0.278 0.000 0.890 113 K CB 0.915 33.249 32.500 -0.275 0.000 1.073 113 K HN 0.389 nan 8.250 nan 0.000 0.454 114 Y N -0.244 119.953 120.300 -0.173 0.000 2.545 114 Y HA 0.225 4.768 4.550 -0.011 0.000 0.324 114 Y C 1.348 177.236 175.900 -0.020 0.000 1.220 114 Y CA -0.312 57.739 58.100 -0.082 0.000 1.290 114 Y CB 1.201 39.644 38.460 -0.027 0.000 1.355 114 Y HN 0.730 nan 8.280 nan 0.000 0.516 115 A N 0.824 123.775 122.820 0.217 0.000 1.969 115 A HA 0.333 4.647 4.320 -0.010 0.000 0.218 115 A C 0.782 178.506 177.584 0.233 0.000 1.169 115 A CA 1.741 53.873 52.037 0.159 0.000 0.635 115 A CB -0.553 18.521 19.000 0.122 0.000 0.810 115 A HN 0.766 nan 8.150 nan 0.000 0.445 116 A N -1.867 121.140 122.820 0.311 0.000 2.564 116 A HA 0.664 4.978 4.320 -0.010 0.000 0.291 116 A C -1.045 176.795 177.584 0.427 0.000 1.102 116 A CA -0.208 52.076 52.037 0.412 0.000 0.660 116 A CB 0.721 20.008 19.000 0.478 0.000 1.283 116 A HN 0.221 nan 8.150 nan 0.000 0.430 117 E N 0.003 120.468 120.200 0.442 0.000 2.278 117 E HA 0.497 4.841 4.350 -0.010 0.000 0.272 117 E C -2.020 174.676 176.600 0.160 0.000 0.890 117 E CA -0.650 55.916 56.400 0.278 0.000 0.770 117 E CB 1.747 31.575 29.700 0.213 0.000 1.212 117 E HN 0.740 nan 8.360 nan 0.000 0.415 118 L N 4.735 125.980 121.223 0.037 0.000 2.289 118 L HA 0.414 4.748 4.340 -0.010 0.000 0.285 118 L C -1.457 175.325 176.870 -0.146 0.000 1.049 118 L CA -0.068 54.599 54.840 -0.289 0.000 0.804 118 L CB 0.873 42.739 42.059 -0.322 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 6.048 124.938 119.070 -0.300 0.000 2.587 119 H HA 0.434 4.984 4.556 -0.011 0.000 0.325 119 H C -1.016 174.166 175.328 -0.243 0.000 1.012 119 H CA -1.140 54.782 56.048 -0.209 0.000 1.213 119 H CB 1.392 31.006 29.762 -0.247 0.000 1.431 119 H HN 0.363 nan 8.280 nan 0.000 0.492 120 L N 5.024 126.263 121.223 0.026 0.000 2.255 120 L HA 0.245 4.579 4.340 -0.010 0.000 0.289 120 L C -0.139 176.712 176.870 -0.031 0.000 1.046 120 L CA -0.546 54.290 54.840 -0.007 0.000 0.816 120 L CB 1.072 43.179 42.059 0.080 0.000 1.197 120 L HN 0.421 nan 8.230 nan 0.000 0.427 121 V N 4.135 124.002 119.914 -0.079 0.000 2.407 121 V HA 0.354 4.468 4.120 -0.010 0.000 0.278 121 V C -0.372 175.666 176.094 -0.094 0.000 1.037 121 V CA -0.632 61.680 62.300 0.019 0.000 0.900 121 V CB 1.159 33.087 31.823 0.175 0.000 0.983 121 V HN 0.689 nan 8.190 nan 0.000 0.459 122 H N 3.305 122.464 119.070 0.148 0.000 2.690 122 H HA 0.646 5.198 4.556 -0.007 0.000 0.368 122 H C -0.744 174.808 175.328 0.373 0.000 1.150 122 H CA -0.735 55.426 56.048 0.189 0.000 1.174 122 H CB 1.564 31.385 29.762 0.098 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.029 122.558 121.300 0.381 0.000 2.761 123 W HA 0.437 5.090 4.660 -0.010 0.000 0.340 123 W C -0.677 175.855 176.519 0.022 0.000 1.072 123 W CA -0.916 56.579 57.345 0.250 0.000 1.215 123 W CB 0.934 30.526 29.460 0.221 0.000 1.420 123 W HN 0.448 nan 8.180 nan 0.000 0.519 124 N N 3.173 121.842 118.700 -0.053 0.000 2.438 124 N HA -0.009 4.725 4.740 -0.010 0.000 0.267 124 N C 0.680 176.064 175.510 -0.210 0.000 1.222 124 N CA 0.575 53.235 53.050 -0.650 0.000 0.930 124 N CB 0.849 39.017 38.487 -0.532 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.964 122.311 120.300 0.079 0.000 2.466 128 Y HA 0.340 4.884 4.550 -0.010 0.000 0.272 128 Y C 1.835 177.788 175.900 0.089 0.000 1.169 128 Y CA 0.568 58.709 58.100 0.068 0.000 1.285 128 Y CB 0.823 39.302 38.460 0.032 0.000 1.078 128 Y HN 0.484 nan 8.280 nan 0.000 0.523 129 G N 0.684 109.656 108.800 0.286 0.000 2.990 129 G HA2 -0.367 3.588 3.960 -0.010 0.000 0.225 129 G HA3 -0.367 3.588 3.960 -0.010 0.000 0.225 129 G C -0.002 174.945 174.900 0.078 0.000 1.304 129 G CA 0.788 46.018 45.100 0.217 0.000 0.816 129 G HN 0.518 nan 8.290 nan 0.000 0.528 130 D N -1.992 118.257 120.400 -0.251 0.000 2.626 130 D HA 0.581 5.215 4.640 -0.010 0.000 0.278 130 D C 0.603 176.344 176.300 -0.931 0.000 1.211 130 D CA -0.268 53.257 54.000 -0.792 0.000 0.903 130 D CB 0.002 40.594 40.800 -0.346 0.000 1.408 130 D HN 0.259 nan 8.370 nan 0.000 0.454 131 F N 0.794 120.008 119.950 -1.227 0.000 2.126 131 F HA 0.069 4.594 4.527 -0.004 0.000 0.299 131 F C 2.204 177.799 175.800 -0.341 0.000 1.096 131 F CA 2.430 59.959 58.000 -0.786 0.000 1.255 131 F CB -0.394 38.239 39.000 -0.612 0.000 0.997 131 F HN 0.518 nan 8.300 nan 0.000 0.479 132 G N -0.366 108.346 108.800 -0.147 0.000 2.450 132 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.220 132 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.220 132 G C 1.628 176.405 174.900 -0.205 0.000 1.130 132 G CA 0.956 45.979 45.100 -0.128 0.000 0.760 132 G HN 0.244 nan 8.290 nan 0.000 0.557 133 K N 0.561 120.839 120.400 -0.203 0.000 2.076 133 K HA 0.327 4.641 4.320 -0.010 0.000 0.204 133 K C 2.789 179.233 176.600 -0.259 0.000 1.051 133 K CA 0.950 57.136 56.287 -0.168 0.000 0.949 133 K CB -0.488 31.972 32.500 -0.067 0.000 0.726 133 K HN 0.161 nan 8.250 nan 0.000 0.443 134 A N 0.588 123.260 122.820 -0.247 0.000 1.940 134 A HA -0.141 4.174 4.320 -0.010 0.000 0.219 134 A C 1.914 179.283 177.584 -0.359 0.000 1.176 134 A CA 1.915 53.806 52.037 -0.244 0.000 0.631 134 A CB -0.942 18.047 19.000 -0.018 0.000 0.814 134 A HN 0.189 nan 8.150 nan 0.000 0.446 135 V N -2.853 116.795 119.914 -0.443 0.000 3.541 135 V HA -0.020 4.095 4.120 -0.010 0.000 0.272 135 V C 1.153 177.100 176.094 -0.246 0.000 1.215 135 V CA 1.523 63.605 62.300 -0.363 0.000 1.176 135 V CB -0.992 30.584 31.823 -0.411 0.000 0.854 135 V HN 0.622 nan 8.190 nan 0.000 0.496 136 Q N -0.359 119.280 119.800 -0.269 0.000 2.217 136 Q HA 0.290 4.624 4.340 -0.010 0.000 0.217 136 Q C -0.064 175.785 176.000 -0.251 0.000 0.844 136 Q CA -0.061 55.614 55.803 -0.215 0.000 0.957 136 Q CB 0.659 29.281 28.738 -0.193 0.000 1.127 136 Q HN 0.627 nan 8.270 nan 0.000 0.503 137 Q N 0.587 120.187 119.800 -0.334 0.000 2.342 137 Q HA 0.228 4.563 4.340 -0.010 0.000 0.267 137 Q C -1.986 173.914 176.000 -0.167 0.000 1.038 137 Q CA -2.105 53.493 55.803 -0.341 0.000 0.832 137 Q CB 1.551 29.827 28.738 -0.771 0.000 1.323 137 Q HN -0.074 nan 8.270 nan 0.000 0.448 138 P HA -0.114 nan 4.420 nan 0.000 0.226 138 P C 0.068 177.382 177.300 0.022 0.000 1.153 138 P CA 1.173 64.262 63.100 -0.019 0.000 0.777 138 P CB 0.452 32.154 31.700 0.003 0.000 0.794 139 D N -1.658 118.780 120.400 0.063 0.000 2.650 139 D HA 0.122 4.756 4.640 -0.010 0.000 0.265 139 D C 1.518 177.980 176.300 0.269 0.000 1.339 139 D CA -0.427 53.671 54.000 0.164 0.000 0.816 139 D CB -0.858 40.063 40.800 0.202 0.000 1.091 139 D HN -0.011 nan 8.370 nan 0.000 0.483 140 G N 0.391 109.269 108.800 0.130 0.000 2.421 140 G HA2 0.115 4.070 3.960 -0.010 0.000 0.217 140 G HA3 0.115 4.070 3.960 -0.010 0.000 0.217 140 G C 0.688 175.744 174.900 0.260 0.000 1.143 140 G CA 0.389 45.577 45.100 0.148 0.000 0.784 140 G HN 0.287 nan 8.290 nan 0.000 0.541 141 L N -0.386 120.962 121.223 0.209 0.000 2.323 141 L HA 0.764 5.098 4.340 -0.010 0.000 0.265 141 L C -0.566 176.344 176.870 0.067 0.000 1.012 141 L CA -1.167 53.807 54.840 0.222 0.000 0.820 141 L CB 2.477 44.569 42.059 0.054 0.000 1.334 141 L HN 0.015 nan 8.230 nan 0.000 0.427 142 A N 1.769 124.568 122.820 -0.034 0.000 2.375 142 A HA 0.749 5.064 4.320 -0.010 0.000 0.295 142 A C -1.146 176.286 177.584 -0.254 0.000 1.066 142 A CA -0.442 51.366 52.037 -0.382 0.000 0.722 142 A CB 1.530 20.020 19.000 -0.851 0.000 1.206 142 A HN 0.342 nan 8.150 nan 0.000 0.435 143 V N 3.669 123.285 119.914 -0.496 0.000 2.448 143 V HA 0.379 4.493 4.120 -0.010 0.000 0.295 143 V C -0.084 175.833 176.094 -0.294 0.000 1.025 143 V CA -0.499 61.517 62.300 -0.474 0.000 0.859 143 V CB 1.607 32.766 31.823 -1.106 0.000 0.988 143 V HN 0.828 nan 8.190 nan 0.000 0.431 144 L N 4.454 125.649 121.223 -0.045 0.000 2.260 144 L HA 0.652 4.987 4.340 -0.010 0.000 0.289 144 L C 0.698 177.637 176.870 0.115 0.000 1.057 144 L CA -0.024 54.823 54.840 0.012 0.000 0.811 144 L CB 0.943 43.034 42.059 0.052 0.000 1.184 144 L HN 0.831 nan 8.230 nan 0.000 0.429 145 G N 6.090 114.988 108.800 0.162 0.000 2.343 145 G HA2 0.628 4.583 3.960 -0.010 0.000 0.319 145 G HA3 0.628 4.583 3.960 -0.010 0.000 0.319 145 G C -0.808 174.037 174.900 -0.091 0.000 1.126 145 G CA -0.416 44.796 45.100 0.187 0.000 0.889 145 G HN 0.545 nan 8.290 nan 0.000 0.457 146 I N 1.611 122.110 120.570 -0.118 0.000 2.466 146 I HA 0.326 4.490 4.170 -0.010 0.000 0.289 146 I C -0.819 175.198 176.117 -0.166 0.000 1.026 146 I CA -0.677 60.525 61.300 -0.163 0.000 1.078 146 I CB 2.132 40.106 38.000 -0.042 0.000 1.249 146 I HN 0.250 nan 8.210 nan 0.000 0.429 147 F N 5.910 125.830 119.950 -0.049 0.000 2.389 147 F HA 0.422 4.943 4.527 -0.010 0.000 0.337 147 F C -0.080 175.667 175.800 -0.090 0.000 1.112 147 F CA -0.431 57.460 58.000 -0.182 0.000 1.192 147 F CB 0.696 39.255 39.000 -0.735 0.000 1.185 147 F HN 0.144 nan 8.300 nan 0.000 0.552 148 L N 3.146 124.513 121.223 0.240 0.000 2.356 148 L HA 0.446 4.780 4.340 -0.010 0.000 0.277 148 L C -0.440 176.572 176.870 0.236 0.000 0.996 148 L CA -0.704 54.263 54.840 0.211 0.000 0.822 148 L CB 1.776 43.977 42.059 0.237 0.000 1.256 148 L HN 0.604 nan 8.230 nan 0.000 0.413 149 K N 2.152 122.671 120.400 0.198 0.000 2.267 149 K HA 0.784 5.098 4.320 -0.010 0.000 0.246 149 K C -1.168 175.492 176.600 0.101 0.000 0.954 149 K CA -0.900 55.512 56.287 0.207 0.000 0.824 149 K CB 2.007 34.657 32.500 0.251 0.000 1.167 149 K HN 0.165 nan 8.250 nan 0.000 0.431 150 V N 2.238 122.192 119.914 0.066 0.000 2.488 150 V HA 0.439 4.554 4.120 -0.010 0.000 0.277 150 V C 0.629 176.736 176.094 0.021 0.000 1.046 150 V CA 0.815 63.127 62.300 0.020 0.000 0.986 150 V CB 0.231 32.055 31.823 0.003 0.000 0.989 150 V HN 1.090 nan 8.190 nan 0.000 0.475 151 G N 3.709 112.516 108.800 0.011 0.000 3.078 151 G HA2 0.328 4.282 3.960 -0.010 0.000 0.131 151 G HA3 0.328 4.282 3.960 -0.010 0.000 0.131 151 G C -0.141 174.762 174.900 0.005 0.000 1.219 151 G CA 0.266 45.373 45.100 0.013 0.000 1.319 151 G HN 0.823 nan 8.290 nan 0.000 0.653 152 S N 0.293 115.999 115.700 0.010 0.000 2.603 152 S HA 0.675 5.139 4.470 -0.010 0.000 0.268 152 S C 0.518 175.122 174.600 0.006 0.000 1.317 152 S CA 0.468 58.672 58.200 0.007 0.000 1.012 152 S CB 1.315 64.522 63.200 0.011 0.000 0.926 152 S HN 1.780 nan 8.310 nan 0.000 0.539 153 A N 1.095 123.917 122.820 0.003 0.000 2.407 153 A HA 0.494 4.808 4.320 -0.010 0.000 0.248 153 A C 0.208 177.806 177.584 0.022 0.000 1.082 153 A CA -0.467 51.572 52.037 0.003 0.000 0.785 153 A CB -0.029 18.972 19.000 0.001 0.000 1.020 153 A HN 0.765 nan 8.150 nan 0.000 0.489 154 K N 2.891 123.311 120.400 0.033 0.000 2.292 154 K HA 0.439 4.754 4.320 -0.010 0.000 0.270 154 K C -2.264 174.383 176.600 0.078 0.000 1.062 154 K CA -2.212 54.111 56.287 0.061 0.000 0.916 154 K CB 1.010 33.560 32.500 0.085 0.000 1.166 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.140 nan 4.420 nan 0.000 0.215 155 P C 0.867 178.239 177.300 0.120 0.000 1.157 155 P CA 1.281 64.427 63.100 0.077 0.000 0.874 155 P CB 0.226 31.959 31.700 0.056 0.000 0.790 156 G N -0.956 107.922 108.800 0.131 0.000 2.586 156 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.215 156 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.215 156 G C 1.242 176.359 174.900 0.361 0.000 1.128 156 G CA 0.207 45.419 45.100 0.188 0.000 0.774 156 G HN 0.248 nan 8.290 nan 0.000 0.543 157 L N -0.700 120.701 121.223 0.296 0.000 2.556 157 L HA 0.352 4.686 4.340 -0.010 0.000 0.226 157 L C 2.415 179.442 176.870 0.261 0.000 1.089 157 L CA 0.768 55.810 54.840 0.337 0.000 0.864 157 L CB 0.187 42.392 42.059 0.244 0.000 1.067 157 L HN 0.139 nan 8.230 nan 0.000 0.477 158 Q N 0.616 120.537 119.800 0.202 0.000 2.135 158 Q HA -0.280 4.054 4.340 -0.010 0.000 0.204 158 Q C 2.208 178.308 176.000 0.167 0.000 0.981 158 Q CA 2.099 57.987 55.803 0.142 0.000 0.856 158 Q CB -0.232 28.567 28.738 0.103 0.000 0.902 158 Q HN 0.527 nan 8.270 nan 0.000 0.425 159 K N -1.065 119.493 120.400 0.263 0.000 2.147 159 K HA -0.113 4.201 4.320 -0.010 0.000 0.205 159 K C 1.655 178.439 176.600 0.306 0.000 1.049 159 K CA 1.344 57.812 56.287 0.302 0.000 0.936 159 K CB 0.074 32.827 32.500 0.423 0.000 0.722 159 K HN 0.145 nan 8.250 nan 0.000 0.446 160 V N 0.246 120.290 119.914 0.216 0.000 2.346 160 V HA -0.178 3.936 4.120 -0.010 0.000 0.244 160 V C 2.250 178.261 176.094 -0.139 0.000 1.037 160 V CA 1.223 63.495 62.300 -0.046 0.000 1.029 160 V CB -0.028 31.807 31.823 0.021 0.000 0.663 160 V HN 0.122 nan 8.190 nan 0.000 0.454 161 V N 0.481 120.390 119.914 -0.008 0.000 2.332 161 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 161 V C 2.293 178.338 176.094 -0.082 0.000 1.055 161 V CA 2.281 64.559 62.300 -0.037 0.000 1.038 161 V CB -0.692 31.140 31.823 0.016 0.000 0.651 161 V HN 0.570 nan 8.190 nan 0.000 0.450 162 D N -0.575 119.809 120.400 -0.027 0.000 2.178 162 D HA -0.117 4.518 4.640 -0.010 0.000 0.201 162 D C 1.958 178.224 176.300 -0.058 0.000 0.980 162 D CA 1.217 55.203 54.000 -0.024 0.000 0.842 162 D CB -0.134 40.681 40.800 0.026 0.000 0.948 162 D HN 0.376 nan 8.370 nan 0.000 0.472 163 V N 0.768 120.629 119.914 -0.087 0.000 3.461 163 V HA -0.026 4.088 4.120 -0.010 0.000 0.267 163 V C 2.090 178.040 176.094 -0.241 0.000 1.186 163 V CA 0.365 62.588 62.300 -0.129 0.000 1.154 163 V CB -0.280 31.481 31.823 -0.104 0.000 0.802 163 V HN 0.142 nan 8.190 nan 0.000 0.474 164 L N 1.021 122.057 121.223 -0.311 0.000 2.079 164 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 164 L C 2.393 179.117 176.870 -0.243 0.000 1.081 164 L CA 2.076 56.686 54.840 -0.383 0.000 0.752 164 L CB -0.865 40.922 42.059 -0.452 0.000 0.896 164 L HN 0.530 nan 8.230 nan 0.000 0.433 165 D N -1.286 119.016 120.400 -0.164 0.000 2.263 165 D HA -0.150 4.484 4.640 -0.010 0.000 0.208 165 D C 1.899 178.139 176.300 -0.100 0.000 0.971 165 D CA 1.117 55.049 54.000 -0.112 0.000 0.867 165 D CB -0.382 40.371 40.800 -0.078 0.000 0.929 165 D HN 0.124 nan 8.370 nan 0.000 0.492 166 S N -0.096 115.537 115.700 -0.111 0.000 2.489 166 S HA 0.056 4.521 4.470 -0.010 0.000 0.228 166 S C 1.541 176.082 174.600 -0.099 0.000 0.995 166 S CA 0.471 58.617 58.200 -0.090 0.000 0.934 166 S CB -0.331 62.821 63.200 -0.081 0.000 0.771 166 S HN 0.630 nan 8.310 nan 0.000 0.522 167 I N -1.423 119.065 120.570 -0.136 0.000 3.176 167 I HA 0.456 4.620 4.170 -0.010 0.000 0.339 167 I C 0.948 176.997 176.117 -0.113 0.000 1.505 167 I CA -0.479 60.746 61.300 -0.126 0.000 0.969 167 I CB 0.361 38.261 38.000 -0.166 0.000 1.636 167 I HN -0.120 nan 8.210 nan 0.000 0.523 168 K N 1.757 122.103 120.400 -0.090 0.000 2.063 168 K HA -0.076 4.238 4.320 -0.010 0.000 0.208 168 K C 0.850 177.429 176.600 -0.036 0.000 1.048 168 K CA 1.993 58.239 56.287 -0.068 0.000 0.928 168 K CB 0.047 32.516 32.500 -0.052 0.000 0.713 168 K HN 0.711 nan 8.250 nan 0.000 0.442 169 T N -1.467 113.071 114.554 -0.025 0.000 2.952 169 T HA 0.227 4.571 4.350 -0.010 0.000 0.286 169 T C -0.526 174.173 174.700 -0.002 0.000 1.024 169 T CA -1.091 61.008 62.100 -0.003 0.000 1.029 169 T CB 1.733 70.602 68.868 0.002 0.000 1.094 169 T HN 0.081 nan 8.240 nan 0.000 0.515 170 K N 0.103 120.514 120.400 0.017 0.000 2.472 170 K HA 0.315 4.629 4.320 -0.010 0.000 0.280 170 K C 1.343 177.937 176.600 -0.009 0.000 1.028 170 K CA 1.171 57.464 56.287 0.009 0.000 1.045 170 K CB -0.630 31.885 32.500 0.025 0.000 0.902 170 K HN 1.083 nan 8.250 nan 0.000 0.478 171 G N 3.385 112.171 108.800 -0.023 0.000 2.254 171 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.225 171 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.225 171 G C -0.335 174.546 174.900 -0.031 0.000 1.003 171 G CA -0.045 45.039 45.100 -0.026 0.000 0.622 171 G HN 0.601 nan 8.290 nan 0.000 0.507 172 K N 1.401 121.781 120.400 -0.034 0.000 2.237 172 K HA 0.562 4.876 4.320 -0.010 0.000 0.270 172 K C 0.341 176.908 176.600 -0.055 0.000 1.015 172 K CA 0.589 56.850 56.287 -0.042 0.000 0.949 172 K CB 1.169 33.642 32.500 -0.046 0.000 0.976 172 K HN 0.547 nan 8.250 nan 0.000 0.472 173 S N -0.061 115.607 115.700 -0.054 0.000 2.618 173 S HA 0.853 5.317 4.470 -0.010 0.000 0.277 173 S C -1.367 173.199 174.600 -0.057 0.000 1.138 173 S CA -1.106 57.056 58.200 -0.063 0.000 0.844 173 S CB 2.125 65.294 63.200 -0.052 0.000 1.127 173 S HN 0.677 nan 8.310 nan 0.000 0.474 174 A N 0.748 123.533 122.820 -0.058 0.000 2.574 174 A HA 0.683 4.997 4.320 -0.010 0.000 0.297 174 A C -1.513 176.075 177.584 0.007 0.000 1.062 174 A CA -0.850 51.169 52.037 -0.030 0.000 0.686 174 A CB 0.908 19.884 19.000 -0.040 0.000 1.285 174 A HN 0.779 nan 8.150 nan 0.000 0.403 175 D N 0.396 120.812 120.400 0.025 0.000 2.443 175 D HA 0.328 4.962 4.640 -0.010 0.000 0.239 175 D C -1.158 175.224 176.300 0.137 0.000 1.136 175 D CA 1.332 55.358 54.000 0.044 0.000 0.879 175 D CB 0.690 41.500 40.800 0.017 0.000 1.195 175 D HN 0.343 nan 8.370 nan 0.000 0.443 176 F N 1.806 121.698 119.950 -0.096 0.000 2.971 176 F HA 0.092 4.620 4.527 0.002 0.000 0.373 176 F C -0.257 175.487 175.800 -0.094 0.000 1.288 176 F CA -0.548 57.391 58.000 -0.102 0.000 1.204 176 F CB 0.533 39.436 39.000 -0.162 0.000 1.852 176 F HN 0.113 nan 8.300 nan 0.000 0.624 177 T N -0.811 113.601 114.554 -0.237 0.000 2.944 177 T HA 0.392 4.736 4.350 -0.010 0.000 0.284 177 T C 0.342 174.901 174.700 -0.236 0.000 1.010 177 T CA -0.330 61.651 62.100 -0.198 0.000 1.025 177 T CB 1.398 70.205 68.868 -0.102 0.000 1.079 177 T HN 0.487 nan 8.240 nan 0.000 0.516 178 N N -1.306 117.313 118.700 -0.135 0.000 2.741 178 N HA -0.181 4.553 4.740 -0.010 0.000 0.250 178 N C -1.026 174.437 175.510 -0.078 0.000 1.115 178 N CA 0.537 53.534 53.050 -0.088 0.000 0.724 178 N CB -1.775 36.665 38.487 -0.078 0.000 1.090 178 N HN 0.641 nan 8.380 nan 0.000 0.558 179 F N 1.469 121.282 119.950 -0.228 0.000 2.404 179 F HA 0.360 4.886 4.527 -0.002 0.000 0.345 179 F C 0.182 176.046 175.800 0.107 0.000 1.110 179 F CA -1.106 56.825 58.000 -0.115 0.000 1.130 179 F CB 0.816 39.724 39.000 -0.153 0.000 1.129 179 F HN -0.049 nan 8.300 nan 0.000 0.500 180 D N 8.551 128.524 120.400 -0.713 0.000 2.396 180 D HA 0.252 4.886 4.640 -0.010 0.000 0.225 180 D C -1.716 174.242 176.300 -0.570 0.000 1.121 180 D CA -2.336 51.416 54.000 -0.414 0.000 0.853 180 D CB 1.669 42.317 40.800 -0.254 0.000 1.043 180 D HN 0.319 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 1.001 178.338 177.300 0.062 0.000 1.158 181 P CA 0.357 63.474 63.100 0.028 0.000 0.769 181 P CB 0.442 32.132 31.700 -0.017 0.000 0.807 182 R N -0.156 120.387 120.500 0.072 0.000 2.193 182 R HA -0.012 4.322 4.340 -0.010 0.000 0.229 182 R C 2.429 178.744 176.300 0.026 0.000 1.110 182 R CA 1.228 57.382 56.100 0.090 0.000 0.988 182 R CB -0.942 29.395 30.300 0.062 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.260 109.045 108.800 -0.025 0.000 2.848 183 G HA2 -0.074 3.880 3.960 -0.010 0.000 0.208 183 G HA3 -0.074 3.880 3.960 -0.010 0.000 0.208 183 G C 1.084 176.028 174.900 0.074 0.000 1.152 183 G CA 0.090 45.194 45.100 0.007 0.000 0.789 183 G HN 0.177 nan 8.290 nan 0.000 0.531 184 L N 0.115 121.388 121.223 0.082 0.000 2.728 184 L HA 0.409 4.743 4.340 -0.010 0.000 0.238 184 L C 0.231 177.136 176.870 0.059 0.000 1.143 184 L CA -0.178 54.722 54.840 0.099 0.000 0.937 184 L CB 0.194 42.295 42.059 0.071 0.000 1.225 184 L HN 0.039 nan 8.230 nan 0.000 0.507 185 L N 1.861 123.111 121.223 0.045 0.000 2.325 185 L HA 0.424 4.759 4.340 -0.010 0.000 0.279 185 L C -1.822 175.055 176.870 0.012 0.000 1.054 185 L CA -1.773 53.080 54.840 0.021 0.000 0.804 185 L CB 0.981 43.042 42.059 0.004 0.000 1.200 185 L HN -0.130 nan 8.230 nan 0.000 0.436 186 P HA 0.052 nan 4.420 nan 0.000 0.277 186 P C 0.167 177.455 177.300 -0.020 0.000 1.276 186 P CA -0.422 62.675 63.100 -0.004 0.000 0.788 186 P CB 1.081 32.774 31.700 -0.011 0.000 1.114 187 E N -0.224 119.962 120.200 -0.024 0.000 2.072 187 E HA -0.077 4.267 4.350 -0.010 0.000 0.191 187 E C 0.563 177.135 176.600 -0.048 0.000 0.985 187 E CA 0.653 57.034 56.400 -0.032 0.000 0.801 187 E CB 0.005 29.688 29.700 -0.029 0.000 0.750 187 E HN 0.372 nan 8.360 nan 0.000 0.452 188 S N -0.614 115.047 115.700 -0.065 0.000 2.565 188 S HA 0.317 4.782 4.470 -0.010 0.000 0.290 188 S C 0.348 174.899 174.600 -0.082 0.000 1.150 188 S CA -0.723 57.426 58.200 -0.086 0.000 1.058 188 S CB 1.123 64.243 63.200 -0.132 0.000 1.032 188 S HN 0.297 nan 8.310 nan 0.000 0.510 189 L N 2.501 123.686 121.223 -0.063 0.000 2.818 189 L HA 0.326 4.660 4.340 -0.010 0.000 0.243 189 L C -0.227 176.679 176.870 0.059 0.000 1.185 189 L CA -0.273 54.556 54.840 -0.019 0.000 0.988 189 L CB 0.015 42.064 42.059 -0.017 0.000 1.292 189 L HN 0.539 nan 8.230 nan 0.000 0.519 190 D N 1.182 121.531 120.400 -0.085 0.000 2.443 190 D HA 0.239 4.873 4.640 -0.010 0.000 0.239 190 D C -0.433 175.798 176.300 -0.115 0.000 1.136 190 D CA 0.721 54.615 54.000 -0.175 0.000 0.879 190 D CB 0.822 41.266 40.800 -0.593 0.000 1.195 190 D HN 0.110 nan 8.370 nan 0.000 0.443 191 Y N -1.655 118.607 120.300 -0.064 0.000 2.705 191 Y HA 0.624 5.168 4.550 -0.009 0.000 0.332 191 Y C -1.448 174.476 175.900 0.041 0.000 1.221 191 Y CA -1.448 56.617 58.100 -0.058 0.000 1.059 191 Y CB 1.095 39.561 38.460 0.009 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.531 122.085 121.300 0.424 0.000 2.706 192 W HA 0.648 5.301 4.660 -0.011 0.000 0.346 192 W C -0.817 175.945 176.519 0.406 0.000 1.071 192 W CA -0.762 56.760 57.345 0.294 0.000 1.206 192 W CB 2.319 31.927 29.460 0.247 0.000 1.413 192 W HN 0.713 nan 8.180 nan 0.000 0.542 193 T N 2.179 117.080 114.554 0.578 0.000 2.933 193 T HA 0.655 4.999 4.350 -0.010 0.000 0.305 193 T C -1.767 173.196 174.700 0.437 0.000 1.092 193 T CA -0.225 62.148 62.100 0.457 0.000 1.008 193 T CB 1.381 70.476 68.868 0.378 0.000 1.102 193 T HN 0.337 nan 8.240 nan 0.000 0.469 194 Y N 1.922 122.361 120.300 0.232 0.000 2.641 194 Y HA 0.757 5.301 4.550 -0.010 0.000 0.333 194 Y C -3.291 172.743 175.900 0.223 0.000 1.174 194 Y CA -2.417 55.796 58.100 0.189 0.000 1.057 194 Y CB 0.769 39.323 38.460 0.157 0.000 1.322 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.487 176.879 177.300 0.109 0.000 1.281 195 P CA 0.403 63.531 63.100 0.046 0.000 0.781 195 P CB 1.878 33.642 31.700 0.106 0.000 0.903 196 G N 1.932 110.785 108.800 0.088 0.000 3.003 196 G HA2 0.650 4.604 3.960 -0.010 0.000 0.243 196 G HA3 0.650 4.604 3.960 -0.010 0.000 0.243 196 G C -0.910 174.150 174.900 0.266 0.000 1.176 196 G CA -0.363 44.910 45.100 0.288 0.000 0.812 196 G HN 0.633 nan 8.290 nan 0.000 0.584 197 S N -1.554 114.388 115.700 0.402 0.000 2.732 197 S HA 0.733 5.198 4.470 -0.010 0.000 0.293 197 S C -0.638 174.179 174.600 0.363 0.000 1.159 197 S CA -0.759 57.602 58.200 0.268 0.000 0.847 197 S CB 1.080 64.389 63.200 0.180 0.000 1.169 197 S HN 0.584 nan 8.310 nan 0.000 0.501 198 L N 1.517 122.854 121.223 0.189 0.000 2.439 198 L HA 0.301 4.635 4.340 -0.010 0.000 0.269 198 L C 1.635 178.635 176.870 0.217 0.000 1.179 198 L CA -0.028 54.929 54.840 0.196 0.000 0.828 198 L CB 1.032 43.130 42.059 0.064 0.000 1.106 198 L HN 1.097 nan 8.230 nan 0.000 0.467 199 T N -3.291 111.446 114.554 0.305 0.000 3.144 199 T HA 0.072 4.416 4.350 -0.010 0.000 0.249 199 T C 0.485 175.298 174.700 0.188 0.000 1.089 199 T CA 0.067 62.329 62.100 0.269 0.000 0.989 199 T CB -0.385 68.664 68.868 0.303 0.000 0.992 199 T HN 0.715 nan 8.240 nan 0.000 0.540 200 T N -1.241 113.267 114.554 -0.076 0.000 2.906 200 T HA 0.624 4.969 4.350 -0.010 0.000 0.295 200 T C -3.413 170.705 174.700 -0.970 0.000 1.061 200 T CA -2.416 59.307 62.100 -0.629 0.000 1.000 200 T CB 1.806 70.390 68.868 -0.474 0.000 1.103 200 T HN -0.247 nan 8.240 nan 0.000 0.486 201 P HA 0.121 nan 4.420 nan 0.000 0.266 201 P C -1.493 175.172 177.300 -1.058 0.000 1.193 201 P CA -1.015 60.999 63.100 -1.809 0.000 0.770 201 P CB 0.119 30.020 31.700 -2.999 0.000 0.836 202 P HA -0.008 nan 4.420 nan 0.000 0.239 202 P C 0.205 177.253 177.300 -0.420 0.000 1.184 202 P CA 0.467 63.195 63.100 -0.620 0.000 0.760 202 P CB -0.121 31.462 31.700 -0.195 0.000 0.884 203 L N -2.772 118.215 121.223 -0.394 0.000 3.843 203 L HA -0.203 4.131 4.340 -0.010 0.000 0.411 203 L C 0.366 177.201 176.870 -0.058 0.000 1.205 203 L CA 0.018 54.748 54.840 -0.182 0.000 0.945 203 L CB -2.348 39.617 42.059 -0.157 0.000 1.929 203 L HN 0.072 nan 8.230 nan 0.000 0.934 204 L N 0.733 121.919 121.223 -0.061 0.000 2.490 204 L HA 0.023 4.357 4.340 -0.010 0.000 0.274 204 L C 1.214 178.085 176.870 0.002 0.000 1.201 204 L CA 0.396 55.218 54.840 -0.030 0.000 0.869 204 L CB 0.168 42.193 42.059 -0.056 0.000 1.123 204 L HN 0.170 nan 8.230 nan 0.000 0.484 205 E N 2.850 123.057 120.200 0.012 0.000 1.892 205 E HA 0.129 4.473 4.350 -0.010 0.000 0.271 205 E C -0.199 176.403 176.600 0.004 0.000 1.146 205 E CA -0.250 56.171 56.400 0.034 0.000 1.096 205 E CB 0.137 29.866 29.700 0.049 0.000 1.155 205 E HN 0.642 nan 8.360 nan 0.000 0.458 206 C N 0.832 120.122 119.300 -0.018 0.000 3.657 206 C HA 0.205 4.660 4.460 -0.010 0.000 0.291 206 C C 0.605 175.566 174.990 -0.047 0.000 1.572 206 C CA -0.567 58.426 59.018 -0.041 0.000 1.818 206 C CB -0.456 27.232 27.740 -0.086 0.000 2.903 206 C HN 0.286 nan 8.230 nan 0.000 0.632 207 V N 1.872 121.741 119.914 -0.076 0.000 2.439 207 V HA 0.389 4.503 4.120 -0.010 0.000 0.282 207 V C 0.215 176.167 176.094 -0.237 0.000 1.039 207 V CA 0.522 62.690 62.300 -0.219 0.000 0.913 207 V CB 1.481 33.045 31.823 -0.432 0.000 0.983 207 V HN 0.367 nan 8.190 nan 0.000 0.460 208 T N 4.819 119.200 114.554 -0.287 0.000 2.781 208 T HA 0.311 4.656 4.350 -0.010 0.000 0.305 208 T C -0.524 173.959 174.700 -0.361 0.000 1.001 208 T CA -0.089 61.866 62.100 -0.242 0.000 0.950 208 T CB 0.081 68.825 68.868 -0.208 0.000 0.955 208 T HN 0.579 nan 8.240 nan 0.000 0.471 209 W N 3.730 124.816 121.300 -0.357 0.000 2.272 209 W HA 0.553 5.205 4.660 -0.013 0.000 0.318 209 W C 0.050 176.452 176.519 -0.194 0.000 1.255 209 W CA -0.721 56.424 57.345 -0.332 0.000 1.200 209 W CB 0.556 29.682 29.460 -0.556 0.000 1.170 209 W HN 0.445 nan 8.180 nan 0.000 0.549 210 I N 4.646 125.280 120.570 0.106 0.000 2.466 210 I HA 0.191 4.355 4.170 -0.010 0.000 0.279 210 I C -0.843 175.359 176.117 0.141 0.000 1.033 210 I CA -0.862 60.466 61.300 0.047 0.000 1.123 210 I CB 0.872 38.726 38.000 -0.243 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.962 127.031 119.914 0.259 0.000 2.347 211 V HA 0.365 4.479 4.120 -0.010 0.000 0.280 211 V C 0.380 176.635 176.094 0.267 0.000 1.021 211 V CA -0.597 61.815 62.300 0.187 0.000 0.847 211 V CB 1.531 33.458 31.823 0.173 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.441 125.718 121.223 0.090 0.000 2.416 212 L HA 0.261 4.595 4.340 -0.010 0.000 0.272 212 L C 1.715 178.626 176.870 0.068 0.000 1.161 212 L CA -0.011 54.858 54.840 0.048 0.000 0.845 212 L CB 0.504 42.555 42.059 -0.014 0.000 1.119 212 L HN 0.711 nan 8.230 nan 0.000 0.464 213 K N 2.543 122.822 120.400 -0.201 0.000 2.025 213 K HA -0.106 4.208 4.320 -0.010 0.000 0.207 213 K C 0.702 177.280 176.600 -0.038 0.000 1.049 213 K CA 0.996 57.080 56.287 -0.339 0.000 0.933 213 K CB 0.197 32.140 32.500 -0.928 0.000 0.714 213 K HN 0.652 nan 8.250 nan 0.000 0.438 214 E N 2.604 122.747 120.200 -0.095 0.000 2.180 214 E HA 0.130 4.474 4.350 -0.010 0.000 0.283 214 E C -2.324 174.294 176.600 0.030 0.000 1.061 214 E CA -2.322 54.059 56.400 -0.031 0.000 0.861 214 E CB 0.955 30.611 29.700 -0.074 0.000 1.056 214 E HN 0.166 nan 8.360 nan 0.000 0.407 215 P HA 0.192 nan 4.420 nan 0.000 0.278 215 P C -0.239 177.094 177.300 0.054 0.000 1.266 215 P CA -0.382 62.745 63.100 0.045 0.000 0.807 215 P CB 0.908 32.585 31.700 -0.038 0.000 1.094 216 I N -2.626 117.986 120.570 0.071 0.000 2.607 216 I HA 0.536 4.700 4.170 -0.010 0.000 0.305 216 I C -0.304 175.863 176.117 0.084 0.000 0.995 216 I CA -0.790 60.553 61.300 0.072 0.000 1.148 216 I CB 1.789 39.839 38.000 0.084 0.000 1.323 216 I HN 0.058 nan 8.210 nan 0.000 0.461 217 S N 3.593 119.334 115.700 0.067 0.000 2.489 217 S HA 0.684 5.148 4.470 -0.010 0.000 0.291 217 S C -0.217 174.409 174.600 0.043 0.000 1.151 217 S CA -0.673 57.562 58.200 0.058 0.000 1.082 217 S CB 1.684 64.911 63.200 0.045 0.000 1.019 217 S HN 0.638 nan 8.310 nan 0.000 0.492 218 V N 0.370 120.297 119.914 0.020 0.000 2.914 218 V HA 0.862 4.976 4.120 -0.010 0.000 0.314 218 V C 0.110 176.177 176.094 -0.045 0.000 1.084 218 V CA -1.155 61.131 62.300 -0.024 0.000 0.963 218 V CB 1.536 33.311 31.823 -0.080 0.000 1.025 218 V HN 0.860 nan 8.190 nan 0.000 0.432 219 S N 1.191 116.855 115.700 -0.061 0.000 2.632 219 S HA 0.284 4.748 4.470 -0.010 0.000 0.267 219 S C 1.354 175.899 174.600 -0.092 0.000 1.276 219 S CA 0.434 58.599 58.200 -0.058 0.000 0.998 219 S CB 1.278 64.451 63.200 -0.046 0.000 0.953 219 S HN 1.337 nan 8.310 nan 0.000 0.547 220 S N 0.754 116.413 115.700 -0.068 0.000 2.383 220 S HA -0.155 4.309 4.470 -0.010 0.000 0.229 220 S C 1.567 176.107 174.600 -0.100 0.000 1.030 220 S CA 1.793 59.948 58.200 -0.074 0.000 1.002 220 S CB -0.842 62.331 63.200 -0.044 0.000 0.829 220 S HN 0.810 nan 8.310 nan 0.000 0.467 221 E N 1.034 121.182 120.200 -0.086 0.000 2.110 221 E HA -0.125 4.219 4.350 -0.010 0.000 0.193 221 E C 2.361 178.881 176.600 -0.135 0.000 0.988 221 E CA 1.284 57.632 56.400 -0.088 0.000 0.804 221 E CB -0.219 29.445 29.700 -0.059 0.000 0.745 221 E HN 0.627 nan 8.360 nan 0.000 0.458 222 Q N 0.053 119.751 119.800 -0.169 0.000 2.046 222 Q HA -0.094 4.241 4.340 -0.010 0.000 0.200 222 Q C 2.369 178.067 176.000 -0.502 0.000 0.975 222 Q CA 1.323 56.973 55.803 -0.256 0.000 0.836 222 Q CB -0.226 28.377 28.738 -0.224 0.000 0.896 222 Q HN 0.202 nan 8.270 nan 0.000 0.428 223 V N 0.936 120.535 119.914 -0.525 0.000 2.626 223 V HA -0.177 3.937 4.120 -0.010 0.000 0.252 223 V C 1.927 177.763 176.094 -0.431 0.000 1.067 223 V CA 1.093 62.965 62.300 -0.713 0.000 1.081 223 V CB -0.230 31.332 31.823 -0.434 0.000 0.686 223 V HN 0.342 nan 8.190 nan 0.000 0.468 224 L N -0.550 120.528 121.223 -0.241 0.000 2.083 224 L HA -0.176 4.158 4.340 -0.010 0.000 0.209 224 L C 2.599 179.405 176.870 -0.106 0.000 1.083 224 L CA 1.577 56.342 54.840 -0.124 0.000 0.752 224 L CB -0.436 41.575 42.059 -0.080 0.000 0.899 224 L HN 0.258 nan 8.230 nan 0.000 0.433 225 K N -0.508 119.814 120.400 -0.129 0.000 2.103 225 K HA -0.150 4.164 4.320 -0.010 0.000 0.207 225 K C 1.770 178.350 176.600 -0.032 0.000 1.048 225 K CA 1.352 57.596 56.287 -0.072 0.000 0.930 225 K CB -0.354 32.108 32.500 -0.064 0.000 0.716 225 K HN 0.036 nan 8.250 nan 0.000 0.444 226 F N 0.987 120.671 119.950 -0.442 0.000 2.126 226 F HA -0.128 4.400 4.527 0.003 0.000 0.299 226 F C 1.724 177.264 175.800 -0.435 0.000 1.096 226 F CA 1.209 58.760 58.000 -0.749 0.000 1.255 226 F CB -0.613 37.534 39.000 -1.422 0.000 0.997 226 F HN 0.003 nan 8.300 nan 0.000 0.479 227 R N 0.239 120.735 120.500 -0.007 0.000 2.328 227 R HA -0.079 4.255 4.340 -0.010 0.000 0.207 227 R C 1.544 177.908 176.300 0.106 0.000 1.056 227 R CA 0.572 56.779 56.100 0.177 0.000 1.016 227 R CB -0.256 30.133 30.300 0.149 0.000 0.872 227 R HN 0.305 nan 8.270 nan 0.000 0.471 228 K N -0.084 120.336 120.400 0.033 0.000 2.393 228 K HA 0.086 4.400 4.320 -0.010 0.000 0.193 228 K C 0.195 176.793 176.600 -0.004 0.000 1.026 228 K CA -0.080 56.212 56.287 0.007 0.000 1.064 228 K CB 0.324 32.810 32.500 -0.022 0.000 0.833 228 K HN -0.057 nan 8.250 nan 0.000 0.521 229 L N 1.513 122.743 121.223 0.011 0.000 2.474 229 L HA 0.080 4.415 4.340 -0.010 0.000 0.259 229 L C 0.179 177.035 176.870 -0.023 0.000 1.232 229 L CA 0.485 55.324 54.840 -0.001 0.000 0.821 229 L CB 0.073 42.173 42.059 0.067 0.000 1.108 229 L HN 0.125 nan 8.230 nan 0.000 0.495 230 N N 0.050 118.733 118.700 -0.029 0.000 2.269 230 N HA 0.270 5.004 4.740 -0.010 0.000 0.304 230 N C 0.134 175.651 175.510 0.011 0.000 1.072 230 N CA -0.659 52.377 53.050 -0.022 0.000 0.802 230 N CB 1.673 40.175 38.487 0.024 0.000 1.348 230 N HN 0.289 nan 8.380 nan 0.000 0.484 231 F N 0.732 120.720 119.950 0.064 0.000 2.187 231 F HA -0.015 4.483 4.527 -0.048 0.000 0.295 231 F C 1.669 177.478 175.800 0.016 0.000 1.091 231 F CA 0.356 58.383 58.000 0.045 0.000 1.308 231 F CB -0.258 38.775 39.000 0.055 0.000 1.030 231 F HN 0.503 nan 8.300 nan 0.000 0.487 232 N N 0.726 119.560 118.700 0.223 0.000 2.354 232 N HA 0.155 4.889 4.740 -0.010 0.000 0.246 232 N C 0.411 175.962 175.510 0.069 0.000 1.285 232 N CA 0.391 53.509 53.050 0.114 0.000 0.925 232 N CB 0.602 39.144 38.487 0.092 0.000 1.174 232 N HN 0.115 nan 8.380 nan 0.000 0.478 233 G N -0.855 107.970 108.800 0.040 0.000 2.502 233 G HA2 0.160 4.114 3.960 -0.010 0.000 0.305 233 G HA3 0.160 4.114 3.960 -0.010 0.000 0.305 233 G C -0.477 174.433 174.900 0.017 0.000 1.190 233 G CA -0.617 44.496 45.100 0.021 0.000 0.933 233 G HN 0.752 nan 8.290 nan 0.000 0.503 234 E N -0.663 119.541 120.200 0.008 0.000 2.502 234 E HA 0.301 4.645 4.350 -0.010 0.000 0.261 234 E C 1.449 178.052 176.600 0.006 0.000 0.974 234 E CA 1.220 57.622 56.400 0.005 0.000 0.936 234 E CB 0.087 29.786 29.700 -0.002 0.000 0.926 234 E HN 0.999 nan 8.360 nan 0.000 0.459 235 G N 3.669 112.473 108.800 0.007 0.000 2.336 235 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.233 235 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.233 235 G C 0.019 174.926 174.900 0.010 0.000 1.053 235 G CA 0.338 45.442 45.100 0.007 0.000 0.625 235 G HN 0.610 nan 8.290 nan 0.000 0.511 236 E N 1.860 122.069 120.200 0.014 0.000 2.374 236 E HA 0.450 4.795 4.350 -0.010 0.000 0.260 236 E C -2.258 174.357 176.600 0.026 0.000 1.101 236 E CA -1.707 54.704 56.400 0.019 0.000 0.907 236 E CB 0.534 30.248 29.700 0.022 0.000 1.014 236 E HN 0.174 nan 8.360 nan 0.000 0.427 237 P HA -0.101 nan 4.420 nan 0.000 0.265 237 P C -0.809 176.520 177.300 0.048 0.000 1.187 237 P CA 0.385 63.505 63.100 0.034 0.000 0.766 237 P CB 0.382 32.102 31.700 0.033 0.000 0.820 238 E N 2.518 122.747 120.200 0.048 0.000 2.299 238 E HA 0.036 4.381 4.350 -0.010 0.000 0.272 238 E C -0.681 175.969 176.600 0.083 0.000 1.043 238 E CA -0.062 56.373 56.400 0.059 0.000 0.895 238 E CB 0.216 29.943 29.700 0.044 0.000 1.011 238 E HN 0.329 nan 8.360 nan 0.000 0.432 239 E N 4.579 124.850 120.200 0.117 0.000 2.186 239 E HA 0.229 4.573 4.350 -0.010 0.000 0.255 239 E C -0.713 175.982 176.600 0.158 0.000 0.881 239 E CA -0.410 56.098 56.400 0.180 0.000 0.752 239 E CB 1.220 31.077 29.700 0.261 0.000 1.176 239 E HN 0.497 nan 8.360 nan 0.000 0.421 240 L N 2.962 124.244 121.223 0.098 0.000 2.490 240 L HA 0.116 4.450 4.340 -0.010 0.000 0.274 240 L C 0.599 177.343 176.870 -0.210 0.000 1.201 240 L CA 0.287 55.129 54.840 0.004 0.000 0.869 240 L CB 0.295 42.386 42.059 0.052 0.000 1.123 240 L HN 0.541 nan 8.230 nan 0.000 0.484 241 M N 6.128 125.469 119.600 -0.432 0.000 2.557 241 M HA 0.347 4.821 4.480 -0.010 0.000 0.328 241 M C -0.827 175.280 176.300 -0.322 0.000 1.423 241 M CA -0.342 54.331 55.300 -1.046 0.000 1.418 241 M CB -0.101 32.104 32.600 -0.659 0.000 1.381 241 M HN 0.449 nan 8.290 nan 0.000 0.467 242 V N 0.907 120.659 119.914 -0.269 0.000 3.114 242 V HA 0.570 4.684 4.120 -0.010 0.000 0.308 242 V C -0.446 175.643 176.094 -0.009 0.000 1.168 242 V CA -0.940 61.352 62.300 -0.012 0.000 1.015 242 V CB 1.944 33.874 31.823 0.179 0.000 1.050 242 V HN 0.736 nan 8.190 nan 0.000 0.433 243 D N 2.141 122.566 120.400 0.041 0.000 2.723 243 D HA -0.150 4.484 4.640 -0.010 0.000 0.236 243 D C 0.254 176.346 176.300 -0.346 0.000 1.138 243 D CA 1.388 55.428 54.000 0.068 0.000 0.676 243 D CB -0.940 39.893 40.800 0.054 0.000 1.069 243 D HN 1.069 nan 8.370 nan 0.000 0.430 244 N N 0.426 118.865 118.700 -0.436 0.000 3.052 244 N HA 0.071 4.806 4.740 -0.010 0.000 0.302 244 N C -0.043 175.179 175.510 -0.479 0.000 1.332 244 N CA -0.539 51.868 53.050 -1.072 0.000 1.129 244 N CB -0.462 37.592 38.487 -0.720 0.000 1.436 244 N HN 0.455 nan 8.380 nan 0.000 0.536 245 W N -0.546 120.634 121.300 -0.201 0.000 2.864 245 W HA 0.559 5.212 4.660 -0.011 0.000 0.343 245 W C -0.579 176.084 176.519 0.240 0.000 1.109 245 W CA -1.084 56.333 57.345 0.120 0.000 1.192 245 W CB 0.801 30.310 29.460 0.082 0.000 1.426 245 W HN -0.128 nan 8.180 nan 0.000 0.529 246 R N 2.518 123.277 120.500 0.431 0.000 2.474 246 R HA 0.477 4.811 4.340 -0.010 0.000 0.295 246 R C -2.360 174.107 176.300 0.279 0.000 0.980 246 R CA -1.525 54.700 56.100 0.208 0.000 0.934 246 R CB 1.493 31.919 30.300 0.210 0.000 1.101 246 R HN 0.088 nan 8.270 nan 0.000 0.469 247 P HA 0.057 nan 4.420 nan 0.000 0.272 247 P C -1.094 176.255 177.300 0.081 0.000 1.230 247 P CA -0.143 63.082 63.100 0.208 0.000 0.788 247 P CB 0.825 32.567 31.700 0.069 0.000 0.949 248 A N 2.510 125.362 122.820 0.053 0.000 2.531 248 A HA 0.120 4.434 4.320 -0.010 0.000 0.236 248 A C 0.193 177.757 177.584 -0.033 0.000 1.062 248 A CA 0.333 52.351 52.037 -0.031 0.000 0.760 248 A CB -0.328 18.645 19.000 -0.045 0.000 0.995 248 A HN 0.423 nan 8.150 nan 0.000 0.501 249 Q N 0.623 120.392 119.800 -0.051 0.000 2.297 249 Q HA 0.477 4.811 4.340 -0.010 0.000 0.268 249 Q C -2.544 173.432 176.000 -0.039 0.000 1.045 249 Q CA -2.091 53.693 55.803 -0.031 0.000 0.861 249 Q CB 0.465 29.201 28.738 -0.004 0.000 1.344 249 Q HN 0.473 nan 8.270 nan 0.000 0.452 250 P HA -0.023 nan 4.420 nan 0.000 0.264 250 P C 0.522 177.807 177.300 -0.025 0.000 1.193 250 P CA -0.085 62.998 63.100 -0.027 0.000 0.763 250 P CB 0.484 32.174 31.700 -0.017 0.000 0.810 251 L N 4.111 125.308 121.223 -0.043 0.000 2.141 251 L HA -0.092 4.242 4.340 -0.010 0.000 0.209 251 L C 1.048 177.916 176.870 -0.003 0.000 1.094 251 L CA 1.561 56.374 54.840 -0.045 0.000 0.763 251 L CB -0.839 41.174 42.059 -0.078 0.000 0.908 251 L HN 0.428 nan 8.230 nan 0.000 0.437 252 K N -1.226 119.172 120.400 -0.002 0.000 1.882 252 K HA -0.311 4.003 4.320 -0.010 0.000 0.199 252 K C 0.089 176.699 176.600 0.017 0.000 1.562 252 K CA 1.538 57.832 56.287 0.011 0.000 0.515 252 K CB -1.277 31.236 32.500 0.023 0.000 0.682 252 K HN 0.192 nan 8.250 nan 0.000 0.843 253 N N 2.773 121.490 118.700 0.028 0.000 3.245 253 N HA 0.150 4.884 4.740 -0.010 0.000 0.296 253 N C -0.856 174.682 175.510 0.047 0.000 1.254 253 N CA 0.394 53.463 53.050 0.031 0.000 1.190 253 N CB -0.001 38.503 38.487 0.029 0.000 1.460 253 N HN 0.185 nan 8.380 nan 0.000 0.538 254 R N -0.021 120.508 120.500 0.048 0.000 2.771 254 R HA 0.401 4.735 4.340 -0.010 0.000 0.274 254 R C -0.786 175.548 176.300 0.057 0.000 0.987 254 R CA -0.748 55.397 56.100 0.076 0.000 0.908 254 R CB 2.399 32.770 30.300 0.117 0.000 1.213 254 R HN 0.214 nan 8.270 nan 0.000 0.468 255 Q N 2.423 122.271 119.800 0.081 0.000 2.337 255 Q HA 0.433 4.767 4.340 -0.010 0.000 0.270 255 Q C -1.238 174.824 176.000 0.104 0.000 1.043 255 Q CA -0.624 55.218 55.803 0.064 0.000 0.794 255 Q CB 1.718 30.488 28.738 0.055 0.000 1.281 255 Q HN 0.550 nan 8.270 nan 0.000 0.446 256 I N 4.288 124.902 120.570 0.072 0.000 2.342 256 I HA 0.300 4.464 4.170 -0.010 0.000 0.291 256 I C -0.175 176.024 176.117 0.138 0.000 1.010 256 I CA -0.624 60.750 61.300 0.124 0.000 1.308 256 I CB 0.838 38.840 38.000 0.003 0.000 1.400 256 I HN 0.346 nan 8.210 nan 0.000 0.488 257 K N 5.432 125.946 120.400 0.190 0.000 2.123 257 K HA 0.780 5.094 4.320 -0.010 0.000 0.259 257 K C -0.657 176.043 176.600 0.167 0.000 0.960 257 K CA -0.639 55.727 56.287 0.132 0.000 0.872 257 K CB 2.260 34.813 32.500 0.089 0.000 1.079 257 K HN 0.628 nan 8.250 nan 0.000 0.440 258 A N 0.691 123.533 122.820 0.037 0.000 2.350 258 A HA 0.369 4.683 4.320 -0.010 0.000 0.324 258 A C 0.698 178.127 177.584 -0.258 0.000 1.118 258 A CA -0.555 51.373 52.037 -0.182 0.000 0.783 258 A CB 0.863 19.590 19.000 -0.455 0.000 1.236 258 A HN 0.725 nan 8.150 nan 0.000 0.457 259 S N 0.472 115.921 115.700 -0.419 0.000 2.593 259 S HA 0.341 4.805 4.470 -0.010 0.000 0.217 259 S C 0.058 174.726 174.600 0.114 0.000 0.966 259 S CA 0.108 58.128 58.200 -0.301 0.000 0.914 259 S CB -0.803 61.877 63.200 -0.866 0.000 0.776 259 S HN 1.115 nan 8.310 nan 0.000 0.523 260 F N -0.742 119.183 119.950 -0.043 0.000 2.603 260 F HA 0.842 5.363 4.527 -0.010 0.000 0.317 260 F C -0.378 175.176 175.800 -0.411 0.000 1.066 260 F CA -1.635 56.256 58.000 -0.182 0.000 0.941 260 F CB 1.102 39.954 39.000 -0.246 0.000 1.291 260 F HN -0.301 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.071 120.400 -0.548 0.000 2.780 261 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 261 K CA 0.000 55.926 56.287 -0.602 0.000 0.838 261 K CB 0.000 32.102 32.500 -0.664 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543