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 1uw6_1_K DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.351 176.600 -0.414 0.000 1.382 0 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 0 E CB 0.000 29.625 29.700 -0.124 0.000 0.812 1 F N 2.743 122.730 119.950 0.062 0.000 2.450 1 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 1 F C 0.724 176.518 175.800 -0.011 0.000 1.093 1 F CA -0.686 57.315 58.000 0.002 0.000 1.003 1 F CB 1.015 39.984 39.000 -0.052 0.000 1.151 1 F HN 0.370 nan 8.300 nan 0.000 0.474 2 D N 0.545 121.037 120.400 0.152 0.000 2.478 2 D HA 0.329 4.969 4.640 -0.000 0.000 0.263 2 D C 0.943 177.251 176.300 0.012 0.000 1.153 2 D CA -0.686 53.356 54.000 0.070 0.000 1.038 2 D CB 0.646 41.468 40.800 0.036 0.000 1.120 2 D HN 0.436 nan 8.370 nan 0.000 0.564 3 R N -0.470 120.020 120.500 -0.016 0.000 2.091 3 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 3 R C 2.123 178.373 176.300 -0.083 0.000 1.136 3 R CA 1.762 57.821 56.100 -0.067 0.000 0.959 3 R CB -0.580 29.699 30.300 -0.035 0.000 0.856 3 R HN 0.603 nan 8.270 nan 0.000 0.437 4 A N 1.404 124.198 122.820 -0.043 0.000 1.883 4 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 4 A C 1.550 179.120 177.584 -0.022 0.000 1.186 4 A CA 2.001 54.018 52.037 -0.033 0.000 0.624 4 A CB -0.473 18.507 19.000 -0.033 0.000 0.822 4 A HN 0.221 nan 8.150 nan 0.000 0.444 5 D N 0.005 120.394 120.400 -0.018 0.000 2.097 5 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 5 D C 1.879 178.106 176.300 -0.121 0.000 0.989 5 D CA 1.332 55.340 54.000 0.013 0.000 0.827 5 D CB -0.431 40.446 40.800 0.128 0.000 0.966 5 D HN 0.536 nan 8.370 nan 0.000 0.456 6 I N 0.516 120.908 120.570 -0.298 0.000 2.163 6 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 6 I C 2.414 178.295 176.117 -0.393 0.000 1.085 6 I CA 0.835 61.771 61.300 -0.606 0.000 1.347 6 I CB -0.159 37.257 38.000 -0.975 0.000 1.044 6 I HN -0.051 nan 8.210 nan 0.000 0.408 7 L N -1.005 120.079 121.223 -0.232 0.000 2.156 7 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 7 L C 2.590 179.425 176.870 -0.057 0.000 1.095 7 L CA 1.072 55.830 54.840 -0.137 0.000 0.770 7 L CB -0.638 41.370 42.059 -0.084 0.000 0.914 7 L HN 0.225 nan 8.230 nan 0.000 0.439 8 Y N 1.347 121.566 120.300 -0.136 0.000 2.114 8 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 8 Y C 2.468 178.306 175.900 -0.104 0.000 1.143 8 Y CA 1.783 59.824 58.100 -0.098 0.000 1.135 8 Y CB -0.234 38.181 38.460 -0.077 0.000 0.980 8 Y HN 0.214 nan 8.280 nan 0.000 0.499 9 N N 0.567 119.181 118.700 -0.144 0.000 2.120 9 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 9 N C 2.006 177.386 175.510 -0.217 0.000 1.024 9 N CA 1.960 54.870 53.050 -0.233 0.000 0.852 9 N CB -0.574 37.787 38.487 -0.210 0.000 1.003 9 N HN 0.458 nan 8.380 nan 0.000 0.424 10 I N 0.678 121.138 120.570 -0.184 0.000 2.163 10 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 10 I C 2.469 178.518 176.117 -0.114 0.000 1.085 10 I CA 1.044 62.274 61.300 -0.117 0.000 1.347 10 I CB -0.098 37.846 38.000 -0.094 0.000 1.044 10 I HN 0.064 nan 8.210 nan 0.000 0.408 11 R N 0.737 121.152 120.500 -0.142 0.000 2.148 11 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 11 R C 2.145 178.342 176.300 -0.171 0.000 1.103 11 R CA 1.325 57.349 56.100 -0.127 0.000 0.983 11 R CB -0.180 30.062 30.300 -0.097 0.000 0.874 11 R HN 0.321 nan 8.270 nan 0.000 0.451 12 Q N -0.628 119.003 119.800 -0.283 0.000 2.137 12 Q HA -0.012 4.327 4.340 -0.000 0.000 0.198 12 Q C 1.483 177.388 176.000 -0.159 0.000 0.960 12 Q CA 1.961 57.598 55.803 -0.277 0.000 0.847 12 Q CB 0.228 28.699 28.738 -0.444 0.000 0.915 12 Q HN 0.591 nan 8.270 nan 0.000 0.448 13 T N -2.058 112.416 114.554 -0.133 0.000 3.069 13 T HA 0.095 4.444 4.350 -0.000 0.000 0.252 13 T C 0.755 175.431 174.700 -0.040 0.000 1.053 13 T CA 0.093 62.148 62.100 -0.075 0.000 0.964 13 T CB -0.066 68.763 68.868 -0.066 0.000 1.005 13 T HN 0.137 nan 8.240 nan 0.000 0.532 14 S N 2.570 118.246 115.700 -0.040 0.000 2.673 14 S HA 0.093 4.563 4.470 -0.000 0.000 0.308 14 S C 0.186 174.796 174.600 0.016 0.000 1.246 14 S CA -0.539 57.661 58.200 0.000 0.000 1.077 14 S CB 0.072 63.269 63.200 -0.004 0.000 0.814 14 S HN 0.290 nan 8.310 nan 0.000 0.503 15 R N 3.939 124.466 120.500 0.044 0.000 3.050 15 R HA 0.265 4.605 4.340 -0.000 0.000 0.275 15 R C -2.165 174.205 176.300 0.116 0.000 1.373 15 R CA -2.222 53.912 56.100 0.056 0.000 1.612 15 R CB 0.456 30.776 30.300 0.032 0.000 1.218 15 R HN 0.546 nan 8.270 nan 0.000 0.621 16 P HA -0.073 nan 4.420 nan 0.000 0.222 16 P C 0.181 177.614 177.300 0.222 0.000 1.147 16 P CA 0.973 64.167 63.100 0.157 0.000 0.790 16 P CB 0.420 32.161 31.700 0.068 0.000 0.780 17 D N -0.998 119.506 120.400 0.173 0.000 2.340 17 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 17 D C 0.172 176.605 176.300 0.221 0.000 1.039 17 D CA 0.375 54.493 54.000 0.197 0.000 0.866 17 D CB 0.565 41.430 40.800 0.108 0.000 0.913 17 D HN 0.082 nan 8.370 nan 0.000 0.523 18 V N 2.502 122.511 119.914 0.157 0.000 2.334 18 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 18 V C 0.423 176.293 176.094 -0.373 0.000 1.016 18 V CA -0.995 61.286 62.300 -0.031 0.000 0.832 18 V CB 2.131 33.931 31.823 -0.039 0.000 0.999 18 V HN 0.042 nan 8.190 nan 0.000 0.439 19 I N 8.150 128.359 120.570 -0.602 0.000 2.668 19 I HA 0.176 4.345 4.170 -0.000 0.000 0.285 19 I C -1.421 174.190 176.117 -0.844 0.000 1.168 19 I CA -1.245 59.262 61.300 -1.322 0.000 1.424 19 I CB 1.435 38.889 38.000 -0.909 0.000 1.377 19 I HN 0.481 nan 8.210 nan 0.000 0.560 20 P HA 0.072 nan 4.420 nan 0.000 0.218 20 P C -0.237 176.886 177.300 -0.296 0.000 1.793 20 P CA -0.187 62.674 63.100 -0.398 0.000 0.941 20 P CB -0.453 31.113 31.700 -0.224 0.000 1.919 21 T N 2.206 116.583 114.554 -0.295 0.000 2.888 21 T HA 0.109 4.458 4.350 -0.000 0.000 0.301 21 T C 0.375 175.004 174.700 -0.117 0.000 1.001 21 T CA 0.211 62.195 62.100 -0.195 0.000 1.147 21 T CB 0.165 68.924 68.868 -0.182 0.000 0.931 21 T HN 0.358 nan 8.240 nan 0.000 0.541 22 Q N 3.461 123.213 119.800 -0.080 0.000 2.339 22 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 22 Q C -0.144 175.835 176.000 -0.035 0.000 1.027 22 Q CA -1.060 54.714 55.803 -0.050 0.000 0.759 22 Q CB 1.354 30.071 28.738 -0.035 0.000 1.244 22 Q HN 0.638 nan 8.270 nan 0.000 0.464 23 R N 1.455 121.937 120.500 -0.030 0.000 3.774 23 R HA -0.179 4.161 4.340 -0.000 0.000 0.320 23 R C -0.772 175.517 176.300 -0.019 0.000 1.175 23 R CA 0.836 56.924 56.100 -0.020 0.000 0.849 23 R CB -1.524 28.767 30.300 -0.014 0.000 1.365 23 R HN 1.007 nan 8.270 nan 0.000 0.502 24 D N -1.169 119.216 120.400 -0.025 0.000 3.039 24 D HA -0.212 4.428 4.640 -0.000 0.000 0.222 24 D C -0.304 175.987 176.300 -0.015 0.000 1.179 24 D CA 1.566 55.554 54.000 -0.019 0.000 0.880 24 D CB -0.312 40.483 40.800 -0.008 0.000 1.115 24 D HN 0.495 nan 8.370 nan 0.000 0.416 25 R N 0.700 121.188 120.500 -0.020 0.000 2.490 25 R HA 0.340 4.679 4.340 -0.000 0.000 0.278 25 R C -2.004 174.281 176.300 -0.026 0.000 1.069 25 R CA -1.200 54.891 56.100 -0.014 0.000 1.080 25 R CB 0.663 30.957 30.300 -0.010 0.000 1.030 25 R HN 0.004 nan 8.270 nan 0.000 0.491 26 P HA -0.025 nan 4.420 nan 0.000 0.269 26 P C -0.332 176.952 177.300 -0.027 0.000 1.209 26 P CA -0.117 62.969 63.100 -0.024 0.000 0.776 26 P CB 0.542 32.248 31.700 0.009 0.000 0.876 27 V N 2.298 122.175 119.914 -0.061 0.000 2.479 27 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 27 V C 1.097 177.229 176.094 0.063 0.000 1.031 27 V CA -0.032 62.255 62.300 -0.023 0.000 1.038 27 V CB -0.102 31.650 31.823 -0.119 0.000 0.981 27 V HN 0.681 nan 8.190 nan 0.000 0.478 28 A N 6.313 129.192 122.820 0.100 0.000 2.376 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 28 A C -0.270 177.430 177.584 0.193 0.000 1.271 28 A CA -0.257 51.852 52.037 0.121 0.000 0.926 28 A CB 0.085 19.143 19.000 0.096 0.000 1.141 28 A HN 0.657 nan 8.150 nan 0.000 0.539 29 V N 3.130 123.157 119.914 0.188 0.000 2.398 29 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 29 V C 0.364 176.573 176.094 0.192 0.000 1.026 29 V CA -0.344 62.101 62.300 0.241 0.000 0.868 29 V CB 1.628 33.566 31.823 0.192 0.000 0.982 29 V HN 0.846 nan 8.190 nan 0.000 0.443 30 S N 3.711 119.537 115.700 0.210 0.000 2.489 30 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 30 S C -0.394 174.303 174.600 0.162 0.000 1.151 30 S CA -0.564 57.729 58.200 0.156 0.000 1.082 30 S CB 1.668 64.947 63.200 0.131 0.000 1.019 30 S HN 0.516 nan 8.310 nan 0.000 0.492 31 V N 1.708 121.695 119.914 0.122 0.000 2.789 31 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 31 V C -0.345 175.792 176.094 0.071 0.000 1.073 31 V CA -0.688 61.677 62.300 0.108 0.000 0.921 31 V CB 1.932 33.814 31.823 0.099 0.000 1.009 31 V HN 0.797 nan 8.190 nan 0.000 0.426 32 S N 3.735 119.469 115.700 0.058 0.000 2.566 32 S HA 0.680 5.150 4.470 -0.000 0.000 0.273 32 S C -1.423 173.169 174.600 -0.014 0.000 1.157 32 S CA -0.564 57.651 58.200 0.025 0.000 0.938 32 S CB 1.051 64.285 63.200 0.056 0.000 1.087 32 S HN 0.654 nan 8.310 nan 0.000 0.474 33 L N 4.862 126.000 121.223 -0.140 0.000 2.275 33 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 33 L C -0.093 176.571 176.870 -0.343 0.000 1.046 33 L CA -0.828 53.807 54.840 -0.340 0.000 0.805 33 L CB 1.166 42.721 42.059 -0.842 0.000 1.193 33 L HN 0.482 nan 8.230 nan 0.000 0.426 34 K N 4.404 124.700 120.400 -0.173 0.000 2.281 34 K HA 0.395 4.715 4.320 -0.000 0.000 0.272 34 K C -0.778 175.693 176.600 -0.214 0.000 1.048 34 K CA -0.433 55.788 56.287 -0.109 0.000 0.898 34 K CB 1.070 33.611 32.500 0.069 0.000 1.128 34 K HN 0.219 nan 8.250 nan 0.000 0.460 35 F N 2.975 122.954 119.950 0.049 0.000 2.467 35 F HA 0.063 4.589 4.527 -0.000 0.000 0.362 35 F C 1.703 177.603 175.800 0.167 0.000 1.090 35 F CA -0.325 57.756 58.000 0.135 0.000 1.202 35 F CB 0.449 39.501 39.000 0.086 0.000 1.113 35 F HN 0.355 nan 8.300 nan 0.000 0.541 36 I N 1.184 121.886 120.570 0.220 0.000 3.039 36 I HA 0.105 4.275 4.170 -0.000 0.000 0.270 36 I C 0.493 176.481 176.117 -0.215 0.000 1.150 36 I CA 0.728 61.994 61.300 -0.056 0.000 1.448 36 I CB -0.525 37.340 38.000 -0.226 0.000 1.197 36 I HN 0.483 nan 8.210 nan 0.000 0.450 37 N N 0.104 118.815 118.700 0.018 0.000 2.598 37 N HA 0.445 5.185 4.740 -0.000 0.000 0.263 37 N C -1.537 174.103 175.510 0.218 0.000 1.254 37 N CA -0.342 52.641 53.050 -0.112 0.000 0.863 37 N CB 2.956 41.382 38.487 -0.101 0.000 1.586 37 N HN -0.155 nan 8.380 nan 0.000 0.491 38 I N 3.026 123.738 120.570 0.235 0.000 2.410 38 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 38 I C 1.071 177.286 176.117 0.163 0.000 1.009 38 I CA -0.322 61.049 61.300 0.119 0.000 1.111 38 I CB 1.724 39.664 38.000 -0.100 0.000 1.262 38 I HN 0.441 nan 8.210 nan 0.000 0.443 39 L N 4.310 125.599 121.223 0.109 0.000 2.357 39 L HA 0.361 4.701 4.340 -0.000 0.000 0.211 39 L C 0.670 177.638 176.870 0.163 0.000 1.075 39 L CA 0.512 55.436 54.840 0.140 0.000 0.830 39 L CB 0.246 42.359 42.059 0.090 0.000 0.996 39 L HN 0.579 nan 8.230 nan 0.000 0.467 40 E N -0.215 120.044 120.200 0.099 0.000 2.363 40 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 40 E C -1.839 174.778 176.600 0.029 0.000 0.953 40 E CA -0.375 56.091 56.400 0.109 0.000 0.778 40 E CB 2.990 32.743 29.700 0.088 0.000 1.220 40 E HN -0.255 nan 8.360 nan 0.000 0.431 41 V N 3.595 123.547 119.914 0.064 0.000 2.760 41 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 41 V C -1.006 175.146 176.094 0.096 0.000 1.077 41 V CA -0.847 61.471 62.300 0.029 0.000 0.910 41 V CB 2.187 33.955 31.823 -0.092 0.000 1.008 41 V HN 0.642 nan 8.190 nan 0.000 0.424 42 N N 2.829 121.577 118.700 0.079 0.000 2.540 42 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 42 N C 0.437 175.985 175.510 0.064 0.000 1.053 42 N CA -0.303 52.791 53.050 0.074 0.000 0.876 42 N CB 2.252 40.776 38.487 0.061 0.000 1.284 42 N HN 0.809 nan 8.380 nan 0.000 0.518 43 E N 3.170 123.407 120.200 0.061 0.000 2.274 43 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 43 E C 1.360 177.981 176.600 0.035 0.000 0.996 43 E CA 0.605 57.031 56.400 0.043 0.000 0.840 43 E CB 0.364 30.086 29.700 0.037 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.776 121.368 120.570 0.037 0.000 2.193 44 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 44 I C 2.631 178.767 176.117 0.032 0.000 1.084 44 I CA 1.649 62.967 61.300 0.031 0.000 1.365 44 I CB -1.577 36.441 38.000 0.030 0.000 1.064 44 I HN 0.198 nan 8.210 nan 0.000 0.410 45 T N -2.462 112.114 114.554 0.037 0.000 3.081 45 T HA 0.058 4.408 4.350 -0.000 0.000 0.255 45 T C 0.782 175.508 174.700 0.043 0.000 1.113 45 T CA -0.046 62.076 62.100 0.037 0.000 1.082 45 T CB -0.269 68.621 68.868 0.036 0.000 0.939 45 T HN 0.236 nan 8.240 nan 0.000 0.506 46 N N 2.057 120.785 118.700 0.047 0.000 2.727 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 46 N C -1.028 174.525 175.510 0.071 0.000 1.040 46 N CA 0.778 53.861 53.050 0.056 0.000 0.712 46 N CB -1.189 37.328 38.487 0.050 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.660 119.584 120.200 0.073 0.000 2.293 47 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 47 E C -0.276 176.374 176.600 0.083 0.000 0.879 47 E CA -1.017 55.431 56.400 0.080 0.000 0.756 47 E CB 2.458 32.193 29.700 0.057 0.000 1.208 47 E HN 0.132 nan 8.360 nan 0.000 0.428 48 V N -0.930 119.047 119.914 0.105 0.000 2.876 48 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 48 V C -1.113 175.045 176.094 0.107 0.000 1.085 48 V CA -0.867 61.480 62.300 0.079 0.000 0.945 48 V CB 2.137 33.982 31.823 0.036 0.000 1.017 48 V HN 0.603 nan 8.190 nan 0.000 0.428 49 D N 2.110 122.549 120.400 0.066 0.000 2.344 49 D HA 0.735 5.375 4.640 -0.000 0.000 0.239 49 D C -0.934 175.438 176.300 0.119 0.000 1.064 49 D CA -0.045 54.004 54.000 0.082 0.000 0.829 49 D CB 1.917 42.747 40.800 0.049 0.000 1.129 49 D HN 0.625 nan 8.370 nan 0.000 0.506 50 V N 2.865 122.917 119.914 0.230 0.000 3.007 50 V HA 0.518 4.637 4.120 -0.000 0.000 0.311 50 V C -0.409 175.875 176.094 0.317 0.000 1.120 50 V CA -0.873 61.623 62.300 0.327 0.000 0.980 50 V CB 2.414 34.556 31.823 0.531 0.000 1.033 50 V HN 0.363 nan 8.190 nan 0.000 0.429 51 V N 4.147 124.231 119.914 0.283 0.000 2.487 51 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 51 V C -0.774 175.431 176.094 0.185 0.000 1.028 51 V CA -0.433 61.922 62.300 0.091 0.000 0.860 51 V CB 1.163 33.010 31.823 0.040 0.000 0.991 51 V HN 0.796 nan 8.190 nan 0.000 0.427 52 F N 1.568 121.562 119.950 0.074 0.000 2.664 52 F HA 0.836 5.363 4.527 -0.000 0.000 0.317 52 F C -1.612 174.247 175.800 0.098 0.000 1.108 52 F CA -1.543 56.407 58.000 -0.084 0.000 0.957 52 F CB 1.314 40.102 39.000 -0.353 0.000 1.365 52 F HN 0.286 nan 8.300 nan 0.000 0.475 53 W N 2.026 123.371 121.300 0.075 0.000 2.349 53 W HA 0.465 5.124 4.660 -0.000 0.000 0.309 53 W C -0.357 176.212 176.519 0.084 0.000 1.083 53 W CA -1.068 56.272 57.345 -0.008 0.000 1.224 53 W CB 1.295 30.732 29.460 -0.039 0.000 1.256 53 W HN 0.660 nan 8.180 nan 0.000 0.461 54 Q N 2.914 122.873 119.800 0.265 0.000 2.571 54 Q HA 0.088 4.428 4.340 -0.000 0.000 0.222 54 Q C 0.110 176.167 176.000 0.096 0.000 1.167 54 Q CA -0.191 55.743 55.803 0.218 0.000 0.966 54 Q CB 0.507 29.387 28.738 0.237 0.000 1.274 54 Q HN 0.462 nan 8.270 nan 0.000 0.552 55 Q N 2.548 122.420 119.800 0.120 0.000 2.286 55 Q HA 0.105 4.445 4.340 -0.000 0.000 0.265 55 Q C -1.133 174.942 176.000 0.124 0.000 1.080 55 Q CA 0.474 56.336 55.803 0.099 0.000 0.906 55 Q CB 0.594 29.403 28.738 0.119 0.000 1.227 55 Q HN 0.448 nan 8.270 nan 0.000 0.409 56 T N 3.254 117.904 114.554 0.160 0.000 2.848 56 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 56 T C -0.781 174.133 174.700 0.357 0.000 0.995 56 T CA -0.543 61.732 62.100 0.291 0.000 0.970 56 T CB 1.890 70.990 68.868 0.385 0.000 0.976 56 T HN 0.414 nan 8.240 nan 0.000 0.441 57 T N 3.278 118.069 114.554 0.394 0.000 2.916 57 T HA 0.747 5.097 4.350 -0.000 0.000 0.298 57 T C -1.706 173.271 174.700 0.463 0.000 1.031 57 T CA -0.714 61.532 62.100 0.242 0.000 0.993 57 T CB 0.934 69.876 68.868 0.123 0.000 1.045 57 T HN 0.779 nan 8.240 nan 0.000 0.454 58 W N 1.374 122.743 121.300 0.115 0.000 2.926 58 W HA 0.712 5.372 4.660 -0.000 0.000 0.361 58 W C -1.511 175.070 176.519 0.104 0.000 1.195 58 W CA -0.953 56.468 57.345 0.126 0.000 1.177 58 W CB 0.428 30.011 29.460 0.206 0.000 1.453 58 W HN 0.600 nan 8.180 nan 0.000 0.571 59 S N 1.356 117.212 115.700 0.260 0.000 2.472 59 S HA 0.519 4.989 4.470 -0.000 0.000 0.303 59 S C -1.669 173.067 174.600 0.227 0.000 1.099 59 S CA -0.358 57.901 58.200 0.098 0.000 1.077 59 S CB 1.290 64.531 63.200 0.067 0.000 1.031 59 S HN 0.567 nan 8.310 nan 0.000 0.487 60 D N 2.566 123.042 120.400 0.125 0.000 2.476 60 D HA 0.406 5.046 4.640 -0.000 0.000 0.251 60 D C 0.597 176.935 176.300 0.064 0.000 1.291 60 D CA -0.524 53.566 54.000 0.150 0.000 0.939 60 D CB 1.119 42.089 40.800 0.282 0.000 1.221 60 D HN 0.375 nan 8.370 nan 0.000 0.567 61 R N 0.749 121.268 120.500 0.031 0.000 2.235 61 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 61 R C 1.941 178.254 176.300 0.021 0.000 1.059 61 R CA 1.194 57.300 56.100 0.010 0.000 0.997 61 R CB -0.979 29.319 30.300 -0.003 0.000 0.884 61 R HN 0.581 nan 8.270 nan 0.000 0.462 62 T N -2.083 112.488 114.554 0.029 0.000 3.007 62 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 62 T C 1.669 176.404 174.700 0.059 0.000 1.107 62 T CA 0.745 62.865 62.100 0.033 0.000 1.118 62 T CB -0.143 68.738 68.868 0.022 0.000 0.889 62 T HN 0.152 nan 8.240 nan 0.000 0.506 63 L N 0.529 121.803 121.223 0.085 0.000 2.509 63 L HA 0.411 4.750 4.340 -0.000 0.000 0.222 63 L C 1.789 178.791 176.870 0.219 0.000 1.123 63 L CA -0.236 54.688 54.840 0.139 0.000 0.856 63 L CB -0.629 41.521 42.059 0.150 0.000 0.985 63 L HN 0.289 nan 8.230 nan 0.000 0.456 64 A N 0.731 123.615 122.820 0.107 0.000 2.483 64 A HA 0.234 4.554 4.320 -0.000 0.000 0.238 64 A C -0.768 176.920 177.584 0.174 0.000 1.070 64 A CA 0.011 52.064 52.037 0.027 0.000 0.770 64 A CB -0.161 18.806 19.000 -0.055 0.000 1.008 64 A HN 0.412 nan 8.150 nan 0.000 0.497 65 W N 1.450 122.724 121.300 -0.043 0.000 3.083 65 W HA 0.558 5.217 4.660 -0.000 0.000 0.333 65 W C -0.727 175.829 176.519 0.061 0.000 1.217 65 W CA -1.154 56.164 57.345 -0.045 0.000 1.170 65 W CB 0.946 30.292 29.460 -0.190 0.000 1.437 65 W HN 0.526 nan 8.180 nan 0.000 0.557 66 N N 1.667 120.586 118.700 0.364 0.000 2.416 66 N HA 0.082 4.822 4.740 -0.000 0.000 0.265 66 N C 0.182 175.939 175.510 0.412 0.000 1.195 66 N CA 0.560 53.780 53.050 0.282 0.000 0.943 66 N CB 1.053 39.729 38.487 0.316 0.000 1.115 66 N HN 0.573 nan 8.380 nan 0.000 0.481 67 S N 1.369 117.151 115.700 0.137 0.000 2.537 67 S HA 0.150 4.619 4.470 -0.000 0.000 0.246 67 S C 1.234 175.877 174.600 0.071 0.000 1.036 67 S CA -0.556 57.767 58.200 0.204 0.000 1.041 67 S CB 0.063 63.313 63.200 0.084 0.000 0.799 67 S HN 0.342 nan 8.310 nan 0.000 0.456 68 S N 2.043 117.765 115.700 0.036 0.000 2.353 68 S HA -0.085 4.384 4.470 -0.000 0.000 0.222 68 S C 0.882 175.267 174.600 -0.359 0.000 1.035 68 S CA 1.044 59.159 58.200 -0.141 0.000 1.025 68 S CB -0.383 62.780 63.200 -0.062 0.000 0.902 68 S HN 0.800 nan 8.310 nan 0.000 0.440 69 H N 0.243 119.346 119.070 0.055 0.000 2.481 69 H HA 0.519 5.075 4.556 -0.000 0.000 0.273 69 H C -0.599 174.774 175.328 0.074 0.000 1.145 69 H CA -0.107 55.965 56.048 0.040 0.000 0.964 69 H CB 0.252 30.012 29.762 -0.002 0.000 1.722 69 H HN 0.135 nan 8.280 nan 0.000 0.573 70 S N 1.105 116.923 115.700 0.197 0.000 2.595 70 S HA 0.387 4.857 4.470 -0.000 0.000 0.281 70 S C -2.575 172.182 174.600 0.261 0.000 1.117 70 S CA -1.307 57.053 58.200 0.266 0.000 0.873 70 S CB 2.516 65.993 63.200 0.462 0.000 1.108 70 S HN 0.073 nan 8.310 nan 0.000 0.477 71 P HA 0.070 nan 4.420 nan 0.000 0.265 71 P C -0.056 177.485 177.300 0.402 0.000 1.187 71 P CA 0.237 63.479 63.100 0.237 0.000 0.766 71 P CB 0.302 32.108 31.700 0.176 0.000 0.820 72 D N 1.674 122.235 120.400 0.269 0.000 2.369 72 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 72 D C -0.074 176.344 176.300 0.197 0.000 1.077 72 D CA 0.390 54.506 54.000 0.194 0.000 0.842 72 D CB 0.465 41.270 40.800 0.009 0.000 0.947 72 D HN 0.403 nan 8.370 nan 0.000 0.509 73 Q N 0.002 119.985 119.800 0.305 0.000 2.379 73 Q HA 0.530 4.870 4.340 -0.000 0.000 0.278 73 Q C -1.201 174.949 176.000 0.251 0.000 1.068 73 Q CA -1.050 54.913 55.803 0.267 0.000 0.816 73 Q CB 3.356 32.161 28.738 0.111 0.000 1.387 73 Q HN 0.097 nan 8.270 nan 0.000 0.413 74 V N -1.866 118.181 119.914 0.222 0.000 3.114 74 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 74 V C -0.613 175.513 176.094 0.052 0.000 1.168 74 V CA -0.829 61.521 62.300 0.083 0.000 1.015 74 V CB 2.145 33.955 31.823 -0.022 0.000 1.050 74 V HN 0.680 nan 8.190 nan 0.000 0.433 75 S N 1.572 117.283 115.700 0.018 0.000 2.499 75 S HA 0.765 5.235 4.470 -0.000 0.000 0.279 75 S C -0.344 174.254 174.600 -0.004 0.000 1.219 75 S CA -0.479 57.726 58.200 0.009 0.000 1.062 75 S CB 1.232 64.433 63.200 0.002 0.000 0.978 75 S HN 0.833 nan 8.310 nan 0.000 0.489 76 V N 5.207 125.120 119.914 -0.003 0.000 2.638 76 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 76 V C -2.513 173.568 176.094 -0.023 0.000 1.052 76 V CA -2.388 59.903 62.300 -0.014 0.000 0.885 76 V CB 1.719 33.538 31.823 -0.006 0.000 0.999 76 V HN 0.586 nan 8.190 nan 0.000 0.424 77 P HA 0.146 nan 4.420 nan 0.000 0.265 77 P C 1.154 178.412 177.300 -0.070 0.000 1.193 77 P CA 0.035 63.109 63.100 -0.042 0.000 0.765 77 P CB 0.434 32.114 31.700 -0.033 0.000 0.823 78 I N 0.944 121.434 120.570 -0.132 0.000 2.756 78 I HA -0.196 3.973 4.170 -0.000 0.000 0.262 78 I C 1.653 177.699 176.117 -0.120 0.000 1.225 78 I CA 1.647 62.830 61.300 -0.195 0.000 1.472 78 I CB -0.822 36.911 38.000 -0.445 0.000 1.094 78 I HN 0.234 nan 8.210 nan 0.000 0.454 79 S N 0.484 116.133 115.700 -0.085 0.000 2.442 79 S HA -0.069 4.401 4.470 -0.000 0.000 0.236 79 S C 1.754 176.337 174.600 -0.029 0.000 1.007 79 S CA 1.208 59.375 58.200 -0.054 0.000 0.965 79 S CB -0.648 62.526 63.200 -0.043 0.000 0.773 79 S HN 0.535 nan 8.310 nan 0.000 0.504 80 S N 0.839 116.524 115.700 -0.025 0.000 2.575 80 S HA 0.457 4.927 4.470 -0.000 0.000 0.215 80 S C 0.109 174.726 174.600 0.029 0.000 0.966 80 S CA -0.272 57.924 58.200 -0.006 0.000 0.911 80 S CB -0.199 62.990 63.200 -0.018 0.000 0.780 80 S HN 0.438 nan 8.310 nan 0.000 0.514 81 L N 0.179 121.427 121.223 0.043 0.000 2.370 81 L HA 0.503 4.842 4.340 -0.000 0.000 0.266 81 L C -0.783 176.186 176.870 0.165 0.000 1.002 81 L CA -0.957 53.962 54.840 0.131 0.000 0.818 81 L CB 1.580 43.728 42.059 0.148 0.000 1.325 81 L HN 0.335 nan 8.230 nan 0.000 0.418 82 W N 3.490 124.836 121.300 0.075 0.000 2.210 82 W HA 0.429 5.088 4.660 -0.000 0.000 0.330 82 W C -1.024 175.501 176.519 0.010 0.000 1.334 82 W CA 0.170 57.530 57.345 0.025 0.000 1.227 82 W CB 0.679 30.142 29.460 0.005 0.000 1.178 82 W HN 0.095 nan 8.180 nan 0.000 0.560 83 V N 8.763 128.049 119.914 -1.045 0.000 2.709 83 V HA 0.345 4.464 4.120 -0.000 0.000 0.308 83 V C -1.815 173.139 176.094 -1.900 0.000 1.062 83 V CA -2.164 59.407 62.300 -1.215 0.000 0.901 83 V CB 1.962 33.449 31.823 -0.561 0.000 1.003 83 V HN 0.458 nan 8.190 nan 0.000 0.425 84 P HA 0.098 nan 4.420 nan 0.000 0.265 84 P C -0.435 176.553 177.300 -0.520 0.000 1.193 84 P CA -0.038 62.378 63.100 -1.140 0.000 0.765 84 P CB 0.369 31.684 31.700 -0.642 0.000 0.823 85 D N 3.703 123.969 120.400 -0.223 0.000 2.934 85 D HA 0.037 4.676 4.640 -0.000 0.000 0.237 85 D C -0.017 176.320 176.300 0.061 0.000 1.158 85 D CA -0.034 53.939 54.000 -0.045 0.000 0.971 85 D CB -0.630 40.225 40.800 0.092 0.000 1.123 85 D HN 0.274 nan 8.370 nan 0.000 0.467 86 L N 0.480 121.719 121.223 0.025 0.000 2.426 86 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 86 L C 0.597 177.528 176.870 0.103 0.000 1.169 86 L CA -0.423 54.483 54.840 0.110 0.000 0.836 86 L CB 0.987 43.105 42.059 0.098 0.000 1.112 86 L HN 0.279 nan 8.230 nan 0.000 0.465 87 A N 2.453 125.374 122.820 0.168 0.000 2.475 87 A HA 0.811 5.131 4.320 -0.000 0.000 0.301 87 A C -0.677 177.040 177.584 0.222 0.000 1.059 87 A CA -0.584 51.503 52.037 0.082 0.000 0.710 87 A CB 1.654 20.573 19.000 -0.135 0.000 1.288 87 A HN 0.726 nan 8.150 nan 0.000 0.408 88 A N 0.746 123.690 122.820 0.206 0.000 2.302 88 A HA 0.541 4.861 4.320 -0.000 0.000 0.295 88 A C 0.038 177.814 177.584 0.321 0.000 1.235 88 A CA -0.297 51.950 52.037 0.350 0.000 0.876 88 A CB -0.375 18.933 19.000 0.514 0.000 1.133 88 A HN 0.829 nan 8.150 nan 0.000 0.533 89 Y N 1.995 122.428 120.300 0.222 0.000 2.352 89 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 89 Y C 1.959 177.971 175.900 0.188 0.000 1.136 89 Y CA 2.014 60.253 58.100 0.231 0.000 1.227 89 Y CB 0.060 38.657 38.460 0.229 0.000 0.991 89 Y HN 0.828 nan 8.280 nan 0.000 0.545 90 N N -0.234 118.689 118.700 0.372 0.000 2.238 90 N HA 0.227 4.967 4.740 -0.000 0.000 0.222 90 N C 0.000 175.692 175.510 0.303 0.000 1.133 90 N CA 0.288 53.517 53.050 0.299 0.000 0.854 90 N CB -0.157 38.493 38.487 0.271 0.000 1.041 90 N HN 0.034 nan 8.380 nan 0.000 0.510 91 A N 1.219 124.172 122.820 0.223 0.000 2.425 91 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 91 A C 1.118 178.652 177.584 -0.084 0.000 1.084 91 A CA -0.584 51.415 52.037 -0.062 0.000 0.781 91 A CB -0.046 18.866 19.000 -0.147 0.000 1.019 91 A HN 0.489 nan 8.150 nan 0.000 0.490 92 I N -0.101 120.382 120.570 -0.145 0.000 4.081 92 I HA 0.290 4.460 4.170 -0.000 0.000 0.333 92 I C 0.316 176.364 176.117 -0.116 0.000 1.413 92 I CA 0.166 61.412 61.300 -0.090 0.000 1.110 92 I CB -0.097 37.879 38.000 -0.040 0.000 1.082 92 I HN 0.441 nan 8.210 nan 0.000 0.402 93 S N 0.937 116.536 115.700 -0.169 0.000 2.588 93 S HA 0.532 5.001 4.470 -0.000 0.000 0.275 93 S C -0.551 173.954 174.600 -0.160 0.000 1.130 93 S CA -0.924 57.189 58.200 -0.144 0.000 0.855 93 S CB 1.944 65.063 63.200 -0.135 0.000 1.116 93 S HN 0.359 nan 8.310 nan 0.000 0.472 94 K N 0.341 120.663 120.400 -0.131 0.000 2.202 94 K HA 0.428 4.747 4.320 -0.000 0.000 0.264 94 K C -2.629 173.901 176.600 -0.116 0.000 1.010 94 K CA -1.519 54.691 56.287 -0.129 0.000 0.940 94 K CB -0.458 31.970 32.500 -0.119 0.000 0.983 94 K HN 0.362 nan 8.250 nan 0.000 0.475 95 P HA -0.080 nan 4.420 nan 0.000 0.261 95 P C -0.985 176.267 177.300 -0.080 0.000 1.183 95 P CA 0.425 63.478 63.100 -0.078 0.000 0.761 95 P CB 0.459 32.139 31.700 -0.032 0.000 0.785 96 E N 3.016 123.160 120.200 -0.093 0.000 2.046 96 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 96 E C -0.709 175.838 176.600 -0.088 0.000 0.989 96 E CA -0.763 55.590 56.400 -0.079 0.000 0.798 96 E CB 0.585 30.241 29.700 -0.074 0.000 1.086 96 E HN 0.154 nan 8.360 nan 0.000 0.399 97 V N 7.114 126.989 119.914 -0.064 0.000 2.427 97 V HA 0.035 4.155 4.120 -0.000 0.000 0.268 97 V C 1.164 177.225 176.094 -0.055 0.000 1.046 97 V CA 0.061 62.324 62.300 -0.061 0.000 0.970 97 V CB 0.908 32.721 31.823 -0.016 0.000 1.001 97 V HN 0.800 nan 8.190 nan 0.000 0.476 98 L N 3.785 124.967 121.223 -0.068 0.000 2.529 98 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 98 L C 1.098 177.937 176.870 -0.052 0.000 1.113 98 L CA 0.339 55.148 54.840 -0.051 0.000 0.861 98 L CB -0.094 41.941 42.059 -0.041 0.000 1.012 98 L HN 0.816 nan 8.230 nan 0.000 0.461 99 T N -3.204 111.310 114.554 -0.067 0.000 2.942 99 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 99 T C -2.615 172.062 174.700 -0.038 0.000 1.044 99 T CA -2.143 59.911 62.100 -0.077 0.000 1.023 99 T CB 1.249 70.029 68.868 -0.145 0.000 1.123 99 T HN -0.273 nan 8.240 nan 0.000 0.512 100 P HA 0.130 nan 4.420 nan 0.000 0.264 100 P C -0.455 176.872 177.300 0.045 0.000 1.183 100 P CA -0.027 63.071 63.100 -0.004 0.000 0.763 100 P CB 0.134 31.824 31.700 -0.017 0.000 0.807 101 Q N 2.319 122.157 119.800 0.064 0.000 3.181 101 Q HA 0.247 4.587 4.340 -0.000 0.000 0.293 101 Q C -0.481 175.567 176.000 0.079 0.000 1.406 101 Q CA -0.013 55.871 55.803 0.135 0.000 1.026 101 Q CB -0.335 28.448 28.738 0.075 0.000 1.630 101 Q HN 0.410 nan 8.270 nan 0.000 0.553 102 L N 0.365 121.668 121.223 0.133 0.000 2.365 102 L HA 0.789 5.129 4.340 -0.000 0.000 0.273 102 L C -0.307 176.653 176.870 0.150 0.000 1.000 102 L CA -1.034 53.846 54.840 0.068 0.000 0.819 102 L CB 1.697 43.775 42.059 0.032 0.000 1.284 102 L HN 0.223 nan 8.230 nan 0.000 0.418 103 A N 2.289 125.149 122.820 0.067 0.000 2.320 103 A HA 0.799 5.118 4.320 -0.000 0.000 0.334 103 A C -0.614 176.990 177.584 0.033 0.000 1.147 103 A CA -0.596 51.502 52.037 0.101 0.000 0.820 103 A CB 1.324 20.334 19.000 0.017 0.000 1.218 103 A HN 0.689 nan 8.150 nan 0.000 0.482 104 R N 0.750 121.258 120.500 0.012 0.000 2.265 104 R HA 0.544 4.884 4.340 -0.000 0.000 0.319 104 R C -1.402 174.882 176.300 -0.027 0.000 1.006 104 R CA 0.009 56.108 56.100 -0.002 0.000 0.880 104 R CB 0.811 31.104 30.300 -0.011 0.000 1.077 104 R HN 0.423 nan 8.270 nan 0.000 0.454 105 V N 5.688 125.621 119.914 0.032 0.000 2.448 105 V HA 0.400 4.519 4.120 -0.000 0.000 0.295 105 V C -0.318 175.846 176.094 0.117 0.000 1.025 105 V CA -0.873 61.459 62.300 0.053 0.000 0.859 105 V CB 1.840 33.743 31.823 0.135 0.000 0.988 105 V HN 0.512 nan 8.190 nan 0.000 0.431 106 V N 3.852 123.745 119.914 -0.035 0.000 2.743 106 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 106 V C 1.579 177.375 176.094 -0.497 0.000 1.057 106 V CA 0.419 62.627 62.300 -0.155 0.000 1.006 106 V CB 1.776 33.507 31.823 -0.154 0.000 1.024 106 V HN 1.068 nan 8.190 nan 0.000 0.473 107 S N 1.490 116.623 115.700 -0.946 0.000 2.465 107 S HA -0.196 4.273 4.470 -0.000 0.000 0.241 107 S C 1.145 175.231 174.600 -0.857 0.000 1.000 107 S CA 1.449 58.603 58.200 -1.743 0.000 0.964 107 S CB -0.499 61.741 63.200 -1.599 0.000 0.763 107 S HN 0.976 nan 8.310 nan 0.000 0.512 108 D N -0.009 120.107 120.400 -0.474 0.000 2.340 108 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 108 D C 1.409 177.597 176.300 -0.188 0.000 1.039 108 D CA 0.605 54.441 54.000 -0.272 0.000 0.866 108 D CB -0.571 40.117 40.800 -0.187 0.000 0.913 108 D HN 0.615 nan 8.370 nan 0.000 0.523 109 G N -0.269 108.412 108.800 -0.200 0.000 2.176 109 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.232 109 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.232 109 G C -0.084 174.745 174.900 -0.117 0.000 0.986 109 G CA -0.244 44.797 45.100 -0.099 0.000 0.643 109 G HN 0.293 nan 8.290 nan 0.000 0.522 110 E N 0.327 120.437 120.200 -0.150 0.000 2.360 110 E HA 0.479 4.828 4.350 -0.000 0.000 0.269 110 E C 0.276 176.718 176.600 -0.263 0.000 1.022 110 E CA -0.022 56.269 56.400 -0.183 0.000 0.887 110 E CB 1.818 31.436 29.700 -0.138 0.000 0.990 110 E HN 0.314 nan 8.360 nan 0.000 0.426 111 V N 3.858 123.486 119.914 -0.477 0.000 2.604 111 V HA 0.342 4.461 4.120 -0.000 0.000 0.305 111 V C -0.514 175.229 176.094 -0.585 0.000 1.043 111 V CA -1.001 60.916 62.300 -0.638 0.000 0.888 111 V CB 1.843 32.938 31.823 -1.214 0.000 0.995 111 V HN 0.425 nan 8.190 nan 0.000 0.429 112 L N 5.047 126.080 121.223 -0.317 0.000 2.349 112 L HA 0.634 4.973 4.340 -0.000 0.000 0.278 112 L C -1.507 175.365 176.870 0.004 0.000 0.996 112 L CA -0.372 54.383 54.840 -0.141 0.000 0.825 112 L CB 1.344 43.363 42.059 -0.068 0.000 1.243 112 L HN 0.659 nan 8.230 nan 0.000 0.412 113 Y N 6.039 126.314 120.300 -0.042 0.000 2.326 113 Y HA 0.631 5.180 4.550 -0.000 0.000 0.331 113 Y C -0.881 175.059 175.900 0.068 0.000 0.962 113 Y CA -1.242 56.892 58.100 0.057 0.000 1.167 113 Y CB 1.773 40.367 38.460 0.223 0.000 1.148 113 Y HN 0.733 nan 8.280 nan 0.000 0.463 114 M N 10.384 129.777 119.600 -0.345 0.000 2.389 114 M HA 0.387 4.866 4.480 -0.000 0.000 0.206 114 M C -2.877 173.141 176.300 -0.471 0.000 0.976 114 M CA -1.746 53.353 55.300 -0.335 0.000 0.648 114 M CB 0.714 33.200 32.600 -0.190 0.000 1.474 114 M HN 0.352 nan 8.290 nan 0.000 0.398 115 P HA 0.145 nan 4.420 nan 0.000 0.275 115 P C -0.667 176.479 177.300 -0.257 0.000 1.228 115 P CA -0.101 62.727 63.100 -0.453 0.000 0.786 115 P CB 1.386 32.802 31.700 -0.474 0.000 0.927 116 S N 2.059 117.634 115.700 -0.208 0.000 2.489 116 S HA 0.439 4.909 4.470 -0.000 0.000 0.277 116 S C -0.121 174.388 174.600 -0.152 0.000 1.230 116 S CA -0.613 57.561 58.200 -0.042 0.000 1.053 116 S CB -0.653 62.572 63.200 0.041 0.000 0.955 116 S HN 0.243 nan 8.310 nan 0.000 0.488 117 I N 4.710 125.080 120.570 -0.333 0.000 2.465 117 I HA 0.460 4.629 4.170 -0.000 0.000 0.291 117 I C 0.136 175.945 176.117 -0.514 0.000 1.014 117 I CA -0.742 60.283 61.300 -0.458 0.000 1.093 117 I CB 1.959 39.615 38.000 -0.574 0.000 1.267 117 I HN 0.493 nan 8.210 nan 0.000 0.431 118 R N 5.628 125.971 120.500 -0.262 0.000 2.338 118 R HA 0.551 4.891 4.340 -0.000 0.000 0.317 118 R C -1.082 175.141 176.300 -0.128 0.000 0.968 118 R CA -0.320 55.684 56.100 -0.160 0.000 0.849 118 R CB 1.494 31.746 30.300 -0.080 0.000 1.128 118 R HN 0.699 nan 8.270 nan 0.000 0.448 119 Q N 2.872 122.636 119.800 -0.060 0.000 2.391 119 Q HA 0.339 4.679 4.340 -0.000 0.000 0.279 119 Q C -1.405 174.440 176.000 -0.259 0.000 1.028 119 Q CA -0.836 54.864 55.803 -0.172 0.000 0.836 119 Q CB 2.139 30.754 28.738 -0.204 0.000 1.414 119 Q HN 0.549 nan 8.270 nan 0.000 0.397 120 R N 1.493 121.770 120.500 -0.373 0.000 2.486 120 R HA 0.584 4.924 4.340 -0.000 0.000 0.286 120 R C -1.083 174.871 176.300 -0.578 0.000 0.999 120 R CA -0.196 55.726 56.100 -0.297 0.000 0.993 120 R CB 0.963 31.185 30.300 -0.130 0.000 1.084 120 R HN 0.356 nan 8.270 nan 0.000 0.487 121 F N -0.576 119.412 119.950 0.064 0.000 2.577 121 F HA 0.313 4.840 4.527 -0.000 0.000 0.318 121 F C 0.444 176.272 175.800 0.047 0.000 1.065 121 F CA -0.845 57.192 58.000 0.061 0.000 0.929 121 F CB 2.128 41.167 39.000 0.065 0.000 1.237 121 F HN 0.291 nan 8.300 nan 0.000 0.468 122 S N 2.100 117.939 115.700 0.230 0.000 2.438 122 S HA 0.765 5.235 4.470 -0.000 0.000 0.293 122 S C -0.658 174.038 174.600 0.159 0.000 1.141 122 S CA -0.298 57.995 58.200 0.155 0.000 1.080 122 S CB -0.177 63.090 63.200 0.113 0.000 0.978 122 S HN 0.913 nan 8.310 nan 0.000 0.479 123 c N 2.426 121.100 118.600 0.124 0.000 3.295 123 c HA 0.568 5.137 4.570 -0.000 0.000 0.341 123 c C -0.810 173.322 174.090 0.071 0.000 1.418 123 c CA -1.020 55.364 56.329 0.092 0.000 1.240 123 c CB 0.416 42.974 42.510 0.081 0.000 1.562 123 c HN 0.664 nan 8.230 nan 0.000 0.457 124 D N 0.795 121.224 120.400 0.049 0.000 2.349 124 D HA 0.311 4.951 4.640 -0.000 0.000 0.266 124 D C 0.869 177.185 176.300 0.026 0.000 1.293 124 D CA 0.293 54.309 54.000 0.028 0.000 0.926 124 D CB 0.965 41.770 40.800 0.007 0.000 1.090 124 D HN 0.467 nan 8.370 nan 0.000 0.502 125 V N 2.688 122.617 119.914 0.025 0.000 3.650 125 V HA -0.028 4.091 4.120 -0.000 0.000 0.271 125 V C 1.053 177.113 176.094 -0.056 0.000 1.281 125 V CA 0.302 62.605 62.300 0.006 0.000 1.120 125 V CB -0.518 31.337 31.823 0.054 0.000 0.856 125 V HN 0.624 nan 8.190 nan 0.000 0.443 126 S N 1.254 116.929 115.700 -0.041 0.000 2.552 126 S HA 0.367 4.837 4.470 -0.000 0.000 0.289 126 S C 1.354 175.901 174.600 -0.088 0.000 1.304 126 S CA 0.507 58.678 58.200 -0.048 0.000 1.063 126 S CB 0.695 63.877 63.200 -0.030 0.000 0.848 126 S HN 1.336 nan 8.310 nan 0.000 0.499 127 G N 1.243 109.995 108.800 -0.080 0.000 2.179 127 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.260 127 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.260 127 G C 0.631 175.443 174.900 -0.147 0.000 0.977 127 G CA 0.233 45.274 45.100 -0.098 0.000 0.641 127 G HN 1.430 nan 8.290 nan 0.000 0.533 128 V N 1.665 121.471 119.914 -0.179 0.000 2.469 128 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 128 V C 2.105 178.146 176.094 -0.088 0.000 1.064 128 V CA 3.012 65.162 62.300 -0.251 0.000 1.066 128 V CB -0.131 31.561 31.823 -0.219 0.000 0.667 128 V HN 0.704 nan 8.190 nan 0.000 0.461 129 D N -0.699 119.683 120.400 -0.029 0.000 2.388 129 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 129 D C 0.747 177.036 176.300 -0.019 0.000 1.133 129 D CA 0.643 54.645 54.000 0.005 0.000 0.831 129 D CB -0.111 40.704 40.800 0.025 0.000 0.962 129 D HN 0.618 nan 8.370 nan 0.000 0.502 130 T N -3.066 111.463 114.554 -0.042 0.000 2.841 130 T HA 0.331 4.681 4.350 -0.000 0.000 0.276 130 T C 1.063 175.735 174.700 -0.046 0.000 1.003 130 T CA -0.517 61.559 62.100 -0.040 0.000 0.995 130 T CB 2.377 71.218 68.868 -0.044 0.000 1.260 130 T HN -0.103 nan 8.240 nan 0.000 0.581 131 E N 0.540 120.716 120.200 -0.041 0.000 2.072 131 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 131 E C 2.156 178.726 176.600 -0.050 0.000 0.982 131 E CA 1.711 58.088 56.400 -0.039 0.000 0.803 131 E CB -0.466 29.216 29.700 -0.030 0.000 0.755 131 E HN 0.673 nan 8.360 nan 0.000 0.453 132 S N -0.416 115.251 115.700 -0.056 0.000 2.489 132 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 132 S C 1.154 175.698 174.600 -0.094 0.000 0.995 132 S CA 0.522 58.683 58.200 -0.064 0.000 0.934 132 S CB -0.703 62.464 63.200 -0.056 0.000 0.771 132 S HN 0.673 nan 8.310 nan 0.000 0.522 133 G N 0.698 109.427 108.800 -0.119 0.000 2.782 133 G HA2 0.229 4.189 3.960 -0.000 0.000 0.228 133 G HA3 0.229 4.189 3.960 -0.000 0.000 0.228 133 G C -0.117 174.629 174.900 -0.256 0.000 1.372 133 G CA -0.466 44.513 45.100 -0.202 0.000 0.862 133 G HN 1.398 nan 8.290 nan 0.000 0.547 134 A N -0.994 121.551 122.820 -0.459 0.000 2.282 134 A HA 0.889 5.209 4.320 -0.000 0.000 0.319 134 A C 0.402 177.821 177.584 -0.276 0.000 1.121 134 A CA 0.613 52.405 52.037 -0.408 0.000 0.836 134 A CB 1.251 19.915 19.000 -0.561 0.000 1.146 134 A HN 1.626 nan 8.150 nan 0.000 0.494 135 T N 1.109 115.592 114.554 -0.119 0.000 2.912 135 T HA 0.341 4.691 4.350 -0.000 0.000 0.326 135 T C -0.754 173.953 174.700 0.012 0.000 1.080 135 T CA -0.201 61.878 62.100 -0.036 0.000 1.000 135 T CB 0.348 69.188 68.868 -0.046 0.000 1.008 135 T HN 0.760 nan 8.240 nan 0.000 0.473 136 c N 5.071 123.712 118.600 0.068 0.000 2.285 136 c HA 0.600 5.169 4.570 -0.000 0.000 0.335 136 c C 0.446 174.498 174.090 -0.064 0.000 1.267 136 c CA -0.732 55.614 56.329 0.028 0.000 1.762 136 c CB -0.637 41.906 42.510 0.056 0.000 2.365 136 c HN 0.864 nan 8.230 nan 0.000 0.527 137 R N 4.791 125.258 120.500 -0.054 0.000 2.294 137 R HA 0.660 5.000 4.340 -0.000 0.000 0.319 137 R C -0.963 175.270 176.300 -0.113 0.000 0.984 137 R CA -0.286 55.771 56.100 -0.072 0.000 0.861 137 R CB 0.929 31.210 30.300 -0.032 0.000 1.104 137 R HN 0.756 nan 8.270 nan 0.000 0.451 138 I N 3.437 123.902 120.570 -0.174 0.000 2.362 138 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 138 I C -0.274 175.788 176.117 -0.092 0.000 0.994 138 I CA -0.459 60.691 61.300 -0.251 0.000 1.158 138 I CB 1.672 39.317 38.000 -0.593 0.000 1.315 138 I HN 0.340 nan 8.210 nan 0.000 0.451 139 K N 8.061 128.474 120.400 0.022 0.000 2.263 139 K HA 0.636 4.956 4.320 -0.000 0.000 0.272 139 K C -1.299 175.407 176.600 0.176 0.000 1.033 139 K CA -0.351 55.969 56.287 0.054 0.000 0.884 139 K CB 0.842 33.357 32.500 0.025 0.000 1.107 139 K HN 0.560 nan 8.250 nan 0.000 0.460 140 I N 3.345 123.998 120.570 0.137 0.000 2.465 140 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 140 I C 0.148 176.409 176.117 0.240 0.000 1.014 140 I CA -0.768 60.671 61.300 0.233 0.000 1.093 140 I CB 2.223 40.318 38.000 0.158 0.000 1.267 140 I HN 0.840 nan 8.210 nan 0.000 0.431 141 G N 2.542 111.575 108.800 0.389 0.000 2.645 141 G HA2 0.354 4.314 3.960 -0.000 0.000 0.292 141 G HA3 0.354 4.314 3.960 -0.000 0.000 0.292 141 G C -1.419 173.717 174.900 0.393 0.000 1.415 141 G CA -0.542 44.773 45.100 0.358 0.000 0.785 141 G HN 0.447 nan 8.290 nan 0.000 0.483 142 S N -0.253 115.654 115.700 0.345 0.000 2.525 142 S HA 0.048 4.518 4.470 -0.000 0.000 0.285 142 S C 1.039 175.857 174.600 0.364 0.000 1.283 142 S CA -0.199 58.205 58.200 0.341 0.000 1.072 142 S CB 0.100 63.518 63.200 0.364 0.000 0.867 142 S HN 0.546 nan 8.310 nan 0.000 0.492 143 W N 3.902 125.240 121.300 0.063 0.000 2.418 143 W HA -0.100 4.560 4.660 -0.000 0.000 0.292 143 W C 1.782 178.237 176.519 -0.106 0.000 1.213 143 W CA 1.595 58.879 57.345 -0.102 0.000 1.283 143 W CB -0.215 29.150 29.460 -0.160 0.000 1.119 143 W HN 0.885 nan 8.180 nan 0.000 0.542 144 T N -3.757 110.844 114.554 0.079 0.000 3.043 144 T HA 0.163 4.513 4.350 -0.000 0.000 0.272 144 T C -0.031 174.678 174.700 0.015 0.000 0.990 144 T CA -0.124 61.945 62.100 -0.052 0.000 0.897 144 T CB -0.360 68.447 68.868 -0.103 0.000 1.111 144 T HN -0.081 nan 8.240 nan 0.000 0.529 145 H N 2.857 122.085 119.070 0.263 0.000 2.551 145 H HA 0.370 4.926 4.556 -0.000 0.000 0.321 145 H C 0.182 175.551 175.328 0.069 0.000 1.028 145 H CA -0.591 55.516 56.048 0.097 0.000 1.215 145 H CB 0.954 30.763 29.762 0.077 0.000 1.414 145 H HN 0.628 nan 8.280 nan 0.000 0.480 146 H N -0.009 119.045 119.070 -0.027 0.000 2.430 146 H HA 0.051 4.606 4.556 -0.000 0.000 0.359 146 H C 1.305 176.540 175.328 -0.154 0.000 1.672 146 H CA -0.100 55.651 56.048 -0.494 0.000 1.445 146 H CB 0.377 29.677 29.762 -0.770 0.000 1.642 146 H HN 0.411 nan 8.280 nan 0.000 0.593 147 S N -0.834 114.922 115.700 0.094 0.000 2.442 147 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 147 S C 1.656 176.326 174.600 0.116 0.000 1.007 147 S CA 0.941 59.191 58.200 0.083 0.000 0.965 147 S CB -0.332 62.884 63.200 0.027 0.000 0.773 147 S HN 0.641 nan 8.310 nan 0.000 0.504 148 R N 0.782 121.438 120.500 0.259 0.000 2.299 148 R HA 0.188 4.528 4.340 -0.000 0.000 0.197 148 R C 1.707 178.040 176.300 0.056 0.000 0.971 148 R CA 0.933 57.130 56.100 0.163 0.000 1.030 148 R CB -0.005 30.431 30.300 0.228 0.000 0.932 148 R HN 0.636 nan 8.270 nan 0.000 0.477 149 E N -0.355 119.827 120.200 -0.029 0.000 2.306 149 E HA 0.219 4.569 4.350 -0.000 0.000 0.201 149 E C 0.173 176.716 176.600 -0.094 0.000 0.874 149 E CA 0.321 56.654 56.400 -0.112 0.000 0.972 149 E CB 0.869 30.464 29.700 -0.176 0.000 0.957 149 E HN 0.049 nan 8.360 nan 0.000 0.492 150 I N 1.408 121.972 120.570 -0.011 0.000 2.533 150 I HA 0.171 4.340 4.170 -0.000 0.000 0.290 150 I C -0.785 175.380 176.117 0.080 0.000 1.056 150 I CA -0.769 60.556 61.300 0.041 0.000 1.057 150 I CB 2.210 40.270 38.000 0.100 0.000 1.240 150 I HN -0.039 nan 8.210 nan 0.000 0.423 151 S N 5.648 121.396 115.700 0.079 0.000 2.472 151 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 151 S C -0.602 174.060 174.600 0.103 0.000 1.099 151 S CA -0.680 57.571 58.200 0.085 0.000 1.077 151 S CB 1.814 65.053 63.200 0.065 0.000 1.031 151 S HN 0.447 nan 8.310 nan 0.000 0.487 152 V N -0.206 119.771 119.914 0.104 0.000 2.417 152 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 152 V C -0.968 175.178 176.094 0.086 0.000 1.024 152 V CA -0.610 61.754 62.300 0.107 0.000 0.861 152 V CB 1.289 33.183 31.823 0.119 0.000 0.985 152 V HN 0.907 nan 8.190 nan 0.000 0.436 153 D N 5.866 126.317 120.400 0.086 0.000 2.481 153 D HA 0.539 5.179 4.640 -0.000 0.000 0.244 153 D C -2.733 173.608 176.300 0.069 0.000 1.057 153 D CA -1.045 52.996 54.000 0.069 0.000 0.848 153 D CB 3.294 44.133 40.800 0.066 0.000 1.388 153 D HN 0.460 nan 8.370 nan 0.000 0.475 154 P HA 0.177 nan 4.420 nan 0.000 0.276 154 P C -0.638 176.692 177.300 0.050 0.000 1.261 154 P CA -0.338 62.791 63.100 0.048 0.000 0.800 154 P CB 0.672 32.393 31.700 0.034 0.000 1.066 155 T N -2.053 112.531 114.554 0.050 0.000 3.150 155 T HA 0.241 4.591 4.350 -0.000 0.000 0.383 155 T C -0.135 174.589 174.700 0.041 0.000 1.313 155 T CA -0.559 61.569 62.100 0.047 0.000 1.235 155 T CB -0.840 68.061 68.868 0.055 0.000 1.088 155 T HN 0.224 nan 8.240 nan 0.000 0.556 156 T N 2.677 117.251 114.554 0.032 0.000 2.933 156 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 156 T C 0.491 175.206 174.700 0.025 0.000 0.925 156 T CA -0.204 61.912 62.100 0.026 0.000 1.156 156 T CB -0.040 68.839 68.868 0.019 0.000 0.916 156 T HN 0.533 nan 8.240 nan 0.000 0.601 157 E N 1.788 122.006 120.200 0.030 0.000 2.369 157 E HA 0.151 4.500 4.350 -0.000 0.000 0.255 157 E C 1.231 177.841 176.600 0.017 0.000 1.172 157 E CA -0.311 56.106 56.400 0.029 0.000 0.932 157 E CB 0.563 30.288 29.700 0.041 0.000 1.040 157 E HN 0.517 nan 8.360 nan 0.000 0.454 158 N N -0.171 118.538 118.700 0.015 0.000 2.446 158 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 158 N C -0.338 175.170 175.510 -0.003 0.000 1.054 158 N CA -0.073 52.980 53.050 0.006 0.000 0.905 158 N CB 0.276 38.768 38.487 0.007 0.000 0.973 158 N HN 0.339 nan 8.380 nan 0.000 0.448 159 S N 0.912 116.613 115.700 0.000 0.000 2.516 159 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 159 S C -0.104 174.468 174.600 -0.047 0.000 1.286 159 S CA -0.725 57.462 58.200 -0.022 0.000 1.066 159 S CB 1.158 64.354 63.200 -0.006 0.000 0.884 159 S HN 0.103 nan 8.310 nan 0.000 0.491 160 D N 1.652 122.008 120.400 -0.074 0.000 2.631 160 D HA -0.081 4.558 4.640 -0.000 0.000 0.225 160 D C 0.739 176.991 176.300 -0.080 0.000 1.189 160 D CA 0.703 54.655 54.000 -0.080 0.000 0.871 160 D CB 0.475 41.215 40.800 -0.100 0.000 1.224 160 D HN 0.582 nan 8.370 nan 0.000 0.510 161 D N 0.642 121.010 120.400 -0.055 0.000 2.091 161 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 161 D C 1.450 177.727 176.300 -0.038 0.000 0.980 161 D CA 0.996 54.977 54.000 -0.033 0.000 0.831 161 D CB -0.206 40.570 40.800 -0.041 0.000 0.987 161 D HN 0.267 nan 8.370 nan 0.000 0.460 162 S N 0.862 116.528 115.700 -0.056 0.000 2.720 162 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 162 S C 1.488 176.078 174.600 -0.016 0.000 0.958 162 S CA -0.066 58.138 58.200 0.006 0.000 0.943 162 S CB 0.204 63.408 63.200 0.007 0.000 0.779 162 S HN 0.257 nan 8.310 nan 0.000 0.526 163 E N 0.535 120.631 120.200 -0.173 0.000 2.130 163 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 163 E C 0.334 176.639 176.600 -0.493 0.000 0.998 163 E CA 1.310 57.465 56.400 -0.408 0.000 0.806 163 E CB 0.021 29.323 29.700 -0.663 0.000 0.738 163 E HN 0.657 nan 8.360 nan 0.000 0.459 164 Y N -2.090 118.189 120.300 -0.034 0.000 2.527 164 Y HA 0.199 4.748 4.550 -0.000 0.000 0.247 164 Y C -0.130 175.698 175.900 -0.119 0.000 1.138 164 Y CA -0.854 57.156 58.100 -0.149 0.000 1.228 164 Y CB 0.095 38.284 38.460 -0.453 0.000 1.252 164 Y HN -0.062 nan 8.280 nan 0.000 0.531 165 F N 1.549 121.473 119.950 -0.044 0.000 2.538 165 F HA 0.232 4.759 4.527 -0.000 0.000 0.371 165 F C 1.047 176.835 175.800 -0.020 0.000 1.087 165 F CA -0.429 57.559 58.000 -0.021 0.000 1.250 165 F CB 0.669 39.667 39.000 -0.003 0.000 1.110 165 F HN -0.156 nan 8.300 nan 0.000 0.570 166 S N 4.974 120.279 115.700 -0.658 0.000 2.525 166 S HA -0.020 4.450 4.470 -0.000 0.000 0.285 166 S C 1.129 175.528 174.600 -0.335 0.000 1.283 166 S CA -0.124 57.823 58.200 -0.422 0.000 1.072 166 S CB 0.377 63.359 63.200 -0.364 0.000 0.867 166 S HN 0.834 nan 8.310 nan 0.000 0.492 167 Q N 3.912 123.508 119.800 -0.340 0.000 2.488 167 Q HA -0.099 4.240 4.340 -0.000 0.000 0.211 167 Q C 0.174 175.935 176.000 -0.399 0.000 0.967 167 Q CA 1.380 56.961 55.803 -0.370 0.000 0.926 167 Q CB -0.252 28.184 28.738 -0.503 0.000 0.992 167 Q HN 0.907 nan 8.270 nan 0.000 0.506 168 Y N 0.531 120.805 120.300 -0.044 0.000 2.449 168 Y HA 0.280 4.830 4.550 -0.000 0.000 0.254 168 Y C 1.152 177.032 175.900 -0.033 0.000 1.140 168 Y CA -0.538 57.543 58.100 -0.032 0.000 1.272 168 Y CB 0.365 38.806 38.460 -0.032 0.000 1.114 168 Y HN 0.035 nan 8.280 nan 0.000 0.525 169 S N 0.645 116.365 115.700 0.032 0.000 2.569 169 S HA 0.002 4.472 4.470 -0.000 0.000 0.274 169 S C 1.538 176.193 174.600 0.093 0.000 1.353 169 S CA -0.280 57.961 58.200 0.070 0.000 1.023 169 S CB 0.709 63.921 63.200 0.019 0.000 0.876 169 S HN 0.442 nan 8.310 nan 0.000 0.540 170 R N 1.007 121.527 120.500 0.033 0.000 2.275 170 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 170 R C -0.489 175.526 176.300 -0.475 0.000 0.989 170 R CA 0.541 56.471 56.100 -0.284 0.000 1.016 170 R CB 0.071 30.047 30.300 -0.539 0.000 0.918 170 R HN 0.535 nan 8.270 nan 0.000 0.473 171 F N 0.061 120.155 119.950 0.240 0.000 2.575 171 F HA 0.292 4.819 4.527 -0.000 0.000 0.330 171 F C 0.060 176.046 175.800 0.311 0.000 1.056 171 F CA -1.149 57.018 58.000 0.279 0.000 0.964 171 F CB 1.347 40.566 39.000 0.365 0.000 1.258 171 F HN -0.100 nan 8.300 nan 0.000 0.484 172 E N 0.562 120.964 120.200 0.336 0.000 2.343 172 E HA 0.638 4.988 4.350 -0.000 0.000 0.270 172 E C -1.576 174.983 176.600 -0.068 0.000 0.895 172 E CA -0.811 55.658 56.400 0.114 0.000 0.767 172 E CB 2.625 32.376 29.700 0.085 0.000 1.248 172 E HN 0.500 nan 8.360 nan 0.000 0.440 173 I N 3.069 123.453 120.570 -0.311 0.000 2.331 173 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 173 I C 0.805 176.832 176.117 -0.151 0.000 0.998 173 I CA -0.488 60.625 61.300 -0.311 0.000 1.267 173 I CB 1.052 38.726 38.000 -0.543 0.000 1.386 173 I HN 0.586 nan 8.210 nan 0.000 0.476 174 L N 3.969 125.134 121.223 -0.096 0.000 2.221 174 L HA 0.256 4.595 4.340 -0.000 0.000 0.202 174 L C 0.195 177.023 176.870 -0.071 0.000 1.074 174 L CA 0.794 55.592 54.840 -0.070 0.000 0.795 174 L CB 0.022 42.047 42.059 -0.056 0.000 0.960 174 L HN 0.592 nan 8.230 nan 0.000 0.458 175 D N -1.556 118.796 120.400 -0.080 0.000 2.706 175 D HA 0.380 5.020 4.640 -0.000 0.000 0.225 175 D C -1.527 174.729 176.300 -0.073 0.000 1.241 175 D CA -0.131 53.830 54.000 -0.065 0.000 0.784 175 D CB 2.994 43.765 40.800 -0.049 0.000 1.521 175 D HN -0.343 nan 8.370 nan 0.000 0.461 176 V N 2.092 121.981 119.914 -0.043 0.000 2.483 176 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 176 V C 0.115 176.209 176.094 0.000 0.000 1.027 176 V CA -0.603 61.689 62.300 -0.014 0.000 0.855 176 V CB 1.568 33.424 31.823 0.056 0.000 0.995 176 V HN 0.713 nan 8.190 nan 0.000 0.424 177 T N 2.050 116.601 114.554 -0.005 0.000 2.908 177 T HA 0.795 5.144 4.350 -0.000 0.000 0.290 177 T C -0.941 173.761 174.700 0.003 0.000 1.034 177 T CA -0.908 61.191 62.100 -0.002 0.000 1.010 177 T CB 2.264 71.126 68.868 -0.011 0.000 1.068 177 T HN 0.605 nan 8.240 nan 0.000 0.481 178 Q N 1.292 121.095 119.800 0.005 0.000 2.375 178 Q HA 0.599 4.939 4.340 -0.000 0.000 0.271 178 Q C -1.255 174.747 176.000 0.003 0.000 1.074 178 Q CA -1.125 54.681 55.803 0.005 0.000 0.808 178 Q CB 3.042 31.788 28.738 0.013 0.000 1.327 178 Q HN 0.932 nan 8.270 nan 0.000 0.441 179 K N 0.843 121.243 120.400 0.001 0.000 2.523 179 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 179 K C -1.502 175.101 176.600 0.004 0.000 0.932 179 K CA -0.802 55.485 56.287 0.001 0.000 0.812 179 K CB 2.871 35.368 32.500 -0.005 0.000 1.326 179 K HN 0.509 nan 8.250 nan 0.000 0.433 180 K N 2.731 123.136 120.400 0.008 0.000 2.144 180 K HA 0.265 4.585 4.320 -0.000 0.000 0.270 180 K C -0.944 175.658 176.600 0.003 0.000 1.005 180 K CA -0.412 55.884 56.287 0.014 0.000 0.932 180 K CB 0.778 33.291 32.500 0.022 0.000 1.021 180 K HN 0.734 nan 8.250 nan 0.000 0.462 181 N N 0.736 119.438 118.700 0.003 0.000 2.455 181 N HA 0.202 4.942 4.740 -0.000 0.000 0.278 181 N C -1.602 173.908 175.510 -0.000 0.000 1.291 181 N CA -0.674 52.370 53.050 -0.011 0.000 0.780 181 N CB 2.129 40.597 38.487 -0.031 0.000 1.520 181 N HN 0.337 nan 8.380 nan 0.000 0.486 182 S N 0.533 116.224 115.700 -0.016 0.000 2.605 182 S HA 0.560 5.030 4.470 -0.000 0.000 0.308 182 S C -0.975 173.590 174.600 -0.058 0.000 1.113 182 S CA -0.501 57.693 58.200 -0.010 0.000 1.049 182 S CB 0.851 64.044 63.200 -0.013 0.000 1.001 182 S HN 0.253 nan 8.310 nan 0.000 0.480 183 V N 4.085 123.953 119.914 -0.077 0.000 2.531 183 V HA 0.431 4.550 4.120 -0.000 0.000 0.301 183 V C -0.018 175.874 176.094 -0.336 0.000 1.034 183 V CA -0.679 61.462 62.300 -0.264 0.000 0.865 183 V CB 2.119 33.686 31.823 -0.427 0.000 0.995 183 V HN 0.838 nan 8.190 nan 0.000 0.424 184 T N 5.425 119.800 114.554 -0.299 0.000 2.749 184 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 184 T C -0.606 173.895 174.700 -0.333 0.000 0.936 184 T CA 0.208 62.193 62.100 -0.190 0.000 1.060 184 T CB -0.040 68.771 68.868 -0.096 0.000 0.904 184 T HN 0.393 nan 8.240 nan 0.000 0.500 185 Y N 0.969 121.330 120.300 0.101 0.000 2.352 185 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 185 Y C 1.868 177.783 175.900 0.025 0.000 1.166 185 Y CA -0.781 57.339 58.100 0.033 0.000 1.182 185 Y CB 1.086 39.522 38.460 -0.040 0.000 1.216 185 Y HN 0.578 nan 8.280 nan 0.000 0.474 186 S N 0.271 116.067 115.700 0.161 0.000 2.442 186 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 186 S C 2.004 176.650 174.600 0.077 0.000 1.007 186 S CA 1.306 59.560 58.200 0.090 0.000 0.965 186 S CB -0.586 62.656 63.200 0.069 0.000 0.773 186 S HN 0.955 nan 8.310 nan 0.000 0.504 187 C N 0.591 119.941 119.300 0.083 0.000 2.429 187 C HA 0.102 4.562 4.460 -0.000 0.000 0.277 187 C C 1.210 176.236 174.990 0.061 0.000 1.262 187 C CA -0.946 58.097 59.018 0.041 0.000 1.733 187 C CB -1.569 26.157 27.740 -0.022 0.000 2.010 187 C HN 0.534 nan 8.230 nan 0.000 0.483 188 C N 0.118 119.486 119.300 0.113 0.000 2.802 188 C HA 0.565 5.025 4.460 -0.000 0.000 0.307 188 C C -1.313 173.753 174.990 0.128 0.000 1.222 188 C CA -0.697 58.403 59.018 0.136 0.000 1.580 188 C CB 1.311 29.187 27.740 0.227 0.000 2.119 188 C HN 0.339 nan 8.230 nan 0.000 0.479 189 P HA 0.028 nan 4.420 nan 0.000 0.231 189 P C 0.088 177.376 177.300 -0.020 0.000 1.168 189 P CA 1.186 64.297 63.100 0.018 0.000 0.779 189 P CB 0.348 32.040 31.700 -0.013 0.000 0.844 190 E N 0.343 120.523 120.200 -0.032 0.000 2.283 190 E HA 0.483 4.833 4.350 -0.000 0.000 0.271 190 E C -0.045 176.461 176.600 -0.156 0.000 1.031 190 E CA -0.783 55.489 56.400 -0.213 0.000 0.868 190 E CB 1.504 30.888 29.700 -0.528 0.000 1.094 190 E HN -0.015 nan 8.360 nan 0.000 0.401 191 A N 2.429 125.132 122.820 -0.195 0.000 2.363 191 A HA 0.420 4.740 4.320 -0.000 0.000 0.270 191 A C -1.098 176.388 177.584 -0.162 0.000 1.121 191 A CA -0.217 51.767 52.037 -0.089 0.000 0.800 191 A CB 0.050 19.009 19.000 -0.069 0.000 1.052 191 A HN 0.490 nan 8.150 nan 0.000 0.493 192 Y N 0.703 121.083 120.300 0.133 0.000 2.393 192 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 192 Y C 0.523 176.507 175.900 0.140 0.000 0.988 192 Y CA -0.433 57.792 58.100 0.208 0.000 1.078 192 Y CB 1.644 40.318 38.460 0.357 0.000 1.203 192 Y HN 0.706 nan 8.280 nan 0.000 0.453 193 E N 2.189 122.540 120.200 0.251 0.000 2.277 193 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 193 E C -1.250 175.447 176.600 0.163 0.000 1.022 193 E CA -0.641 55.853 56.400 0.156 0.000 0.853 193 E CB 1.161 30.930 29.700 0.115 0.000 1.086 193 E HN 0.680 nan 8.360 nan 0.000 0.397 194 D N -0.954 119.497 120.400 0.086 0.000 2.596 194 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 194 D C -1.327 174.997 176.300 0.040 0.000 1.181 194 D CA -0.775 53.261 54.000 0.060 0.000 0.856 194 D CB 1.188 41.961 40.800 -0.047 0.000 1.498 194 D HN 0.110 nan 8.370 nan 0.000 0.446 195 V N 0.559 120.501 119.914 0.046 0.000 2.417 195 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 195 V C -0.240 175.858 176.094 0.005 0.000 1.024 195 V CA -0.703 61.613 62.300 0.027 0.000 0.861 195 V CB 1.331 33.176 31.823 0.037 0.000 0.985 195 V HN 0.543 nan 8.190 nan 0.000 0.436 196 E N 3.040 123.234 120.200 -0.009 0.000 2.146 196 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 196 E C -1.194 175.391 176.600 -0.025 0.000 0.989 196 E CA -0.404 55.982 56.400 -0.023 0.000 0.799 196 E CB 2.036 31.721 29.700 -0.026 0.000 1.088 196 E HN 0.466 nan 8.360 nan 0.000 0.397 197 V N 3.144 123.032 119.914 -0.042 0.000 2.347 197 V HA 0.186 4.306 4.120 -0.000 0.000 0.280 197 V C -0.244 175.825 176.094 -0.042 0.000 1.021 197 V CA -0.598 61.686 62.300 -0.028 0.000 0.847 197 V CB 1.564 33.371 31.823 -0.028 0.000 0.990 197 V HN 0.582 nan 8.190 nan 0.000 0.444 198 S N 5.740 121.420 115.700 -0.033 0.000 2.420 198 S HA 0.499 4.969 4.470 -0.000 0.000 0.313 198 S C -0.418 174.131 174.600 -0.085 0.000 1.079 198 S CA -0.331 57.836 58.200 -0.056 0.000 1.104 198 S CB 0.876 64.052 63.200 -0.040 0.000 0.969 198 S HN 0.579 nan 8.310 nan 0.000 0.471 199 L N 5.196 126.324 121.223 -0.158 0.000 2.259 199 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 199 L C -0.022 176.813 176.870 -0.059 0.000 1.051 199 L CA -0.023 54.650 54.840 -0.278 0.000 0.824 199 L CB 0.316 41.953 42.059 -0.704 0.000 1.206 199 L HN 0.604 nan 8.230 nan 0.000 0.429 200 N N 5.402 124.070 118.700 -0.053 0.000 2.420 200 N HA 0.439 5.179 4.740 -0.000 0.000 0.249 200 N C -1.386 174.145 175.510 0.035 0.000 1.033 200 N CA -0.419 52.622 53.050 -0.015 0.000 0.944 200 N CB 0.570 39.023 38.487 -0.057 0.000 1.113 200 N HN 0.502 nan 8.380 nan 0.000 0.502 201 F N 1.711 121.553 119.950 -0.180 0.000 2.643 201 F HA 0.623 5.150 4.527 -0.000 0.000 0.314 201 F C -1.168 174.602 175.800 -0.050 0.000 1.096 201 F CA -1.280 56.624 58.000 -0.160 0.000 0.953 201 F CB 1.060 39.916 39.000 -0.241 0.000 1.345 201 F HN 0.374 nan 8.300 nan 0.000 0.468 202 R N 1.428 121.942 120.500 0.023 0.000 2.774 202 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 202 R C -1.566 174.917 176.300 0.305 0.000 1.000 202 R CA -1.207 54.897 56.100 0.007 0.000 0.906 202 R CB 1.733 32.009 30.300 -0.041 0.000 1.227 202 R HN 0.686 nan 8.270 nan 0.000 0.468 203 K N 2.557 123.127 120.400 0.284 0.000 2.447 203 K HA 0.055 4.375 4.320 -0.000 0.000 0.281 203 K C -0.729 175.866 176.600 -0.009 0.000 1.031 203 K CA 0.067 56.391 56.287 0.062 0.000 1.019 203 K CB 0.580 33.085 32.500 0.008 0.000 0.918 203 K HN 0.650 nan 8.250 nan 0.000 0.476 204 K N 2.370 122.737 120.400 -0.056 0.000 2.107 204 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 204 K C 0.593 177.169 176.600 -0.039 0.000 1.012 204 K CA -0.737 55.536 56.287 -0.024 0.000 0.920 204 K CB 0.703 33.203 32.500 0.001 0.000 1.033 204 K HN 0.520 nan 8.250 nan 0.000 0.478 205 G N 0.000 108.787 108.800 -0.021 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925