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 2uy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.392 177.584 -0.319 0.000 1.274 1 A CA 0.000 51.731 52.037 -0.510 0.000 0.836 1 A CB 0.000 18.189 19.000 -1.351 0.000 0.831 2 V N 2.926 122.703 119.914 -0.229 0.000 2.546 2 V HA 0.601 4.722 4.120 0.002 0.000 0.284 2 V C 0.397 176.464 176.094 -0.045 0.000 1.050 2 V CA 0.469 62.715 62.300 -0.091 0.000 0.981 2 V CB 1.214 33.027 31.823 -0.016 0.000 0.990 2 V HN 0.842 nan 8.190 nan 0.000 0.474 3 S N 5.049 120.737 115.700 -0.020 0.000 2.599 3 S HA 0.763 5.234 4.470 0.002 0.000 0.287 3 S C -0.936 173.679 174.600 0.025 0.000 1.105 3 S CA -0.818 57.382 58.200 -0.001 0.000 0.899 3 S CB 1.878 65.071 63.200 -0.012 0.000 1.100 3 S HN 0.530 nan 8.310 nan 0.000 0.482 4 L N 1.034 122.280 121.223 0.038 0.000 2.358 4 L HA 0.468 4.809 4.340 0.002 0.000 0.268 4 L C 0.411 177.297 176.870 0.027 0.000 1.032 4 L CA -0.598 54.274 54.840 0.055 0.000 0.805 4 L CB 1.610 43.725 42.059 0.093 0.000 1.253 4 L HN 1.055 nan 8.230 nan 0.000 0.452 5 D N 0.127 120.534 120.400 0.012 0.000 2.367 5 D HA 0.009 4.650 4.640 0.002 0.000 0.207 5 D C 0.276 176.582 176.300 0.010 0.000 1.034 5 D CA 0.118 54.121 54.000 0.005 0.000 0.861 5 D CB 0.382 41.178 40.800 -0.007 0.000 0.943 5 D HN 0.363 nan 8.370 nan 0.000 0.515 6 R N -0.764 119.743 120.500 0.011 0.000 2.764 6 R HA 0.398 4.739 4.340 0.002 0.000 0.270 6 R C 0.258 176.580 176.300 0.037 0.000 1.014 6 R CA -0.352 55.761 56.100 0.022 0.000 0.904 6 R CB -0.044 30.260 30.300 0.007 0.000 1.236 6 R HN -0.089 nan 8.270 nan 0.000 0.466 7 T N -2.259 112.325 114.554 0.049 0.000 3.065 7 T HA 0.164 4.515 4.350 0.002 0.000 0.252 7 T C 0.563 175.304 174.700 0.068 0.000 1.099 7 T CA -0.075 62.062 62.100 0.062 0.000 1.063 7 T CB -0.112 68.797 68.868 0.068 0.000 0.948 7 T HN 0.700 nan 8.240 nan 0.000 0.506 8 R N -0.281 120.258 120.500 0.065 0.000 2.710 8 R HA 0.780 5.122 4.340 0.002 0.000 0.270 8 R C -2.117 174.215 176.300 0.053 0.000 1.021 8 R CA -1.134 55.009 56.100 0.071 0.000 0.889 8 R CB 1.309 31.730 30.300 0.202 0.000 1.243 8 R HN 0.074 nan 8.270 nan 0.000 0.464 9 A N 1.557 124.403 122.820 0.043 0.000 2.359 9 A HA 0.582 4.903 4.320 0.002 0.000 0.303 9 A C -1.130 176.544 177.584 0.149 0.000 1.066 9 A CA -0.767 51.293 52.037 0.038 0.000 0.730 9 A CB 2.116 21.087 19.000 -0.049 0.000 1.211 9 A HN 0.365 nan 8.150 nan 0.000 0.439 10 V N 2.763 122.757 119.914 0.132 0.000 2.370 10 V HA 0.365 4.487 4.120 0.002 0.000 0.283 10 V C -0.768 175.402 176.094 0.127 0.000 1.023 10 V CA -0.201 62.207 62.300 0.179 0.000 0.857 10 V CB 0.984 32.858 31.823 0.084 0.000 0.985 10 V HN 0.772 nan 8.190 nan 0.000 0.443 11 F N 4.425 124.413 119.950 0.062 0.000 2.361 11 F HA 0.415 4.943 4.527 0.002 0.000 0.364 11 F C 0.455 176.244 175.800 -0.020 0.000 1.120 11 F CA -0.652 57.371 58.000 0.039 0.000 1.102 11 F CB 0.934 40.000 39.000 0.109 0.000 1.183 11 F HN 0.540 nan 8.300 nan 0.000 0.476 12 D N 4.706 124.977 120.400 -0.216 0.000 2.342 12 D HA 0.102 4.744 4.640 0.002 0.000 0.260 12 D C 1.404 177.732 176.300 0.047 0.000 1.278 12 D CA 0.344 54.277 54.000 -0.111 0.000 0.910 12 D CB 1.498 42.197 40.800 -0.169 0.000 1.079 12 D HN 0.804 nan 8.370 nan 0.000 0.496 13 G N 2.662 111.496 108.800 0.057 0.000 2.516 13 G HA2 -0.276 3.686 3.960 0.002 0.000 0.221 13 G HA3 -0.276 3.686 3.960 0.002 0.000 0.221 13 G C 1.391 176.402 174.900 0.186 0.000 1.107 13 G CA 1.075 46.277 45.100 0.170 0.000 0.747 13 G HN 0.559 nan 8.290 nan 0.000 0.567 14 S N -0.542 115.202 115.700 0.074 0.000 2.522 14 S HA 0.134 4.605 4.470 0.002 0.000 0.227 14 S C 0.661 175.295 174.600 0.057 0.000 0.986 14 S CA 0.156 58.389 58.200 0.056 0.000 0.929 14 S CB 0.222 63.429 63.200 0.013 0.000 0.769 14 S HN 0.276 nan 8.310 nan 0.000 0.529 15 E N 1.011 121.242 120.200 0.051 0.000 2.227 15 E HA 0.403 4.754 4.350 0.002 0.000 0.268 15 E C 0.169 176.886 176.600 0.195 0.000 0.990 15 E CA -0.648 55.757 56.400 0.008 0.000 0.856 15 E CB 1.114 30.680 29.700 -0.223 0.000 1.159 15 E HN 0.093 nan 8.360 nan 0.000 0.401 16 K N -0.064 120.437 120.400 0.168 0.000 2.354 16 K HA 0.148 4.470 4.320 0.002 0.000 0.194 16 K C 0.773 177.582 176.600 0.349 0.000 1.045 16 K CA 0.124 56.563 56.287 0.253 0.000 1.026 16 K CB 0.685 33.263 32.500 0.130 0.000 0.866 16 K HN 0.356 nan 8.250 nan 0.000 0.530 17 S N 0.262 116.094 115.700 0.220 0.000 2.596 17 S HA 0.742 5.213 4.470 0.002 0.000 0.270 17 S C -1.363 173.201 174.600 -0.060 0.000 1.155 17 S CA -0.790 57.521 58.200 0.185 0.000 0.827 17 S CB 1.197 64.461 63.200 0.106 0.000 1.130 17 S HN 0.205 nan 8.310 nan 0.000 0.467 18 M N 0.954 120.529 119.600 -0.040 0.000 2.732 18 M HA 0.677 5.159 4.480 0.002 0.000 0.272 18 M C -1.252 175.010 176.300 -0.064 0.000 1.203 18 M CA -0.701 54.510 55.300 -0.148 0.000 0.841 18 M CB 1.520 33.912 32.600 -0.347 0.000 1.685 18 M HN 0.682 nan 8.290 nan 0.000 0.492 19 T N -0.039 114.464 114.554 -0.085 0.000 2.924 19 T HA 0.836 5.188 4.350 0.002 0.000 0.291 19 T C -1.152 173.479 174.700 -0.114 0.000 1.045 19 T CA -0.777 61.278 62.100 -0.076 0.000 1.015 19 T CB 1.863 70.703 68.868 -0.047 0.000 1.103 19 T HN 0.554 nan 8.240 nan 0.000 0.496 20 L N 1.669 122.808 121.223 -0.139 0.000 2.362 20 L HA 0.573 4.914 4.340 0.002 0.000 0.271 20 L C -0.605 176.211 176.870 -0.091 0.000 1.002 20 L CA -0.471 54.266 54.840 -0.173 0.000 0.818 20 L CB 1.876 43.712 42.059 -0.372 0.000 1.298 20 L HN 0.706 nan 8.230 nan 0.000 0.420 21 D N 2.736 123.100 120.400 -0.060 0.000 2.210 21 D HA 0.605 5.247 4.640 0.002 0.000 0.249 21 D C -0.211 176.088 176.300 -0.001 0.000 1.078 21 D CA 0.057 54.044 54.000 -0.022 0.000 0.875 21 D CB 1.406 42.197 40.800 -0.016 0.000 1.175 21 D HN 0.454 nan 8.370 nan 0.000 0.440 22 I N -1.864 118.717 120.570 0.019 0.000 2.892 22 I HA 0.760 4.931 4.170 0.002 0.000 0.306 22 I C -0.624 175.507 176.117 0.023 0.000 1.078 22 I CA -0.779 60.542 61.300 0.035 0.000 1.032 22 I CB 2.391 40.431 38.000 0.065 0.000 1.229 22 I HN 0.187 nan 8.210 nan 0.000 0.435 23 S N 2.345 118.055 115.700 0.016 0.000 2.541 23 S HA 0.428 4.899 4.470 0.002 0.000 0.271 23 S C -1.407 173.186 174.600 -0.011 0.000 1.133 23 S CA -0.687 57.516 58.200 0.005 0.000 0.876 23 S CB 1.654 64.853 63.200 -0.002 0.000 1.105 23 S HN 0.812 nan 8.310 nan 0.000 0.470 24 N N 2.622 121.315 118.700 -0.011 0.000 2.589 24 N HA 0.280 5.021 4.740 0.002 0.000 0.232 24 N C -0.093 175.385 175.510 -0.053 0.000 1.015 24 N CA -0.418 52.608 53.050 -0.039 0.000 0.931 24 N CB 0.733 39.225 38.487 0.009 0.000 1.150 24 N HN 0.580 nan 8.380 nan 0.000 0.512 25 D N 1.262 121.612 120.400 -0.084 0.000 2.378 25 D HA -0.094 4.547 4.640 0.002 0.000 0.227 25 D C -0.063 176.194 176.300 -0.071 0.000 1.012 25 D CA 0.535 54.495 54.000 -0.066 0.000 0.905 25 D CB -0.084 40.678 40.800 -0.064 0.000 0.895 25 D HN 0.592 nan 8.370 nan 0.000 0.532 26 N N 0.708 119.344 118.700 -0.107 0.000 2.422 26 N HA 0.027 4.768 4.740 0.002 0.000 0.264 26 N C 0.794 176.309 175.510 0.008 0.000 1.063 26 N CA -0.332 52.680 53.050 -0.063 0.000 0.959 26 N CB 0.744 39.163 38.487 -0.112 0.000 1.087 26 N HN -0.360 nan 8.380 nan 0.000 0.483 27 K N 1.651 122.062 120.400 0.018 0.000 2.400 27 K HA 0.043 4.365 4.320 0.002 0.000 0.194 27 K C 0.906 177.532 176.600 0.043 0.000 1.033 27 K CA 0.845 57.148 56.287 0.027 0.000 1.021 27 K CB 0.389 32.900 32.500 0.017 0.000 0.808 27 K HN 0.582 nan 8.250 nan 0.000 0.505 28 Q N -0.730 119.106 119.800 0.061 0.000 2.304 28 Q HA 0.281 4.622 4.340 0.002 0.000 0.204 28 Q C -0.011 176.038 176.000 0.082 0.000 0.936 28 Q CA 0.610 56.451 55.803 0.064 0.000 0.878 28 Q CB 0.542 29.316 28.738 0.060 0.000 0.983 28 Q HN 0.080 nan 8.270 nan 0.000 0.516 29 L N 1.732 123.039 121.223 0.139 0.000 2.341 29 L HA 0.566 4.907 4.340 0.002 0.000 0.267 29 L C -2.456 174.545 176.870 0.217 0.000 1.009 29 L CA -2.550 52.375 54.840 0.142 0.000 0.819 29 L CB 2.238 44.362 42.059 0.109 0.000 1.323 29 L HN -0.071 nan 8.230 nan 0.000 0.425 30 P HA 0.263 nan 4.420 nan 0.000 0.284 30 P C -1.753 175.627 177.300 0.132 0.000 1.253 30 P CA -0.216 62.967 63.100 0.138 0.000 0.800 30 P CB 1.004 32.737 31.700 0.054 0.000 0.961 31 Y N 0.433 120.745 120.300 0.020 0.000 2.545 31 Y HA 0.418 4.969 4.550 0.002 0.000 0.348 31 Y C 0.496 176.412 175.900 0.027 0.000 1.002 31 Y CA -0.918 57.196 58.100 0.023 0.000 1.039 31 Y CB 1.865 40.340 38.460 0.024 0.000 1.271 31 Y HN 0.142 nan 8.280 nan 0.000 0.467 32 L N 2.216 123.539 121.223 0.166 0.000 2.360 32 L HA 0.835 5.177 4.340 0.002 0.000 0.271 32 L C -0.330 176.624 176.870 0.140 0.000 1.057 32 L CA -1.090 53.820 54.840 0.117 0.000 0.803 32 L CB 1.330 43.431 42.059 0.071 0.000 1.207 32 L HN 0.728 nan 8.230 nan 0.000 0.445 33 A N 2.563 125.451 122.820 0.114 0.000 2.332 33 A HA 0.570 4.891 4.320 0.002 0.000 0.300 33 A C -0.856 176.794 177.584 0.110 0.000 1.153 33 A CA -0.594 51.509 52.037 0.109 0.000 0.764 33 A CB 1.042 20.100 19.000 0.098 0.000 1.174 33 A HN 0.737 nan 8.150 nan 0.000 0.467 34 Q N 0.806 120.683 119.800 0.129 0.000 2.235 34 Q HA 0.741 5.082 4.340 0.002 0.000 0.256 34 Q C -0.346 175.745 176.000 0.151 0.000 0.951 34 Q CA -0.656 55.249 55.803 0.172 0.000 0.890 34 Q CB 2.282 31.166 28.738 0.243 0.000 1.279 34 Q HN 0.898 nan 8.270 nan 0.000 0.444 35 A N 1.952 124.873 122.820 0.169 0.000 2.455 35 A HA 0.798 5.119 4.320 0.002 0.000 0.300 35 A C -1.856 175.822 177.584 0.156 0.000 1.040 35 A CA -0.573 51.455 52.037 -0.014 0.000 0.697 35 A CB 0.870 19.916 19.000 0.078 0.000 1.265 35 A HN 0.810 nan 8.150 nan 0.000 0.407 36 W N 0.938 122.094 121.300 -0.240 0.000 2.959 36 W HA 0.794 5.455 4.660 0.001 0.000 0.358 36 W C -2.206 174.239 176.519 -0.125 0.000 1.228 36 W CA -0.931 56.343 57.345 -0.119 0.000 1.183 36 W CB 0.530 29.940 29.460 -0.083 0.000 1.467 36 W HN 0.557 nan 8.180 nan 0.000 0.578 37 I N 1.725 122.437 120.570 0.237 0.000 2.646 37 I HA 0.406 4.577 4.170 0.002 0.000 0.299 37 I C -0.383 175.922 176.117 0.313 0.000 1.036 37 I CA -1.067 60.329 61.300 0.160 0.000 1.074 37 I CB 2.107 40.182 38.000 0.125 0.000 1.258 37 I HN 0.503 nan 8.210 nan 0.000 0.430 38 E N 3.707 124.078 120.200 0.285 0.000 2.277 38 E HA 0.310 4.661 4.350 0.002 0.000 0.266 38 E C -1.030 175.783 176.600 0.355 0.000 0.901 38 E CA -0.808 55.778 56.400 0.309 0.000 0.782 38 E CB 2.189 32.041 29.700 0.253 0.000 1.228 38 E HN 0.667 nan 8.360 nan 0.000 0.424 39 N N 0.373 119.225 118.700 0.254 0.000 2.332 39 N HA -0.025 4.716 4.740 0.002 0.000 0.282 39 N C 0.885 176.460 175.510 0.109 0.000 1.288 39 N CA -0.368 52.764 53.050 0.137 0.000 0.949 39 N CB 0.510 39.035 38.487 0.063 0.000 1.108 39 N HN 0.605 nan 8.380 nan 0.000 0.542 40 E N -0.393 119.772 120.200 -0.058 0.000 2.204 40 E HA -0.199 4.153 4.350 0.002 0.000 0.195 40 E C 0.371 177.065 176.600 0.157 0.000 0.990 40 E CA 1.069 57.488 56.400 0.031 0.000 0.821 40 E CB -0.391 29.272 29.700 -0.061 0.000 0.750 40 E HN 0.485 nan 8.360 nan 0.000 0.477 41 N N 0.964 119.712 118.700 0.080 0.000 2.314 41 N HA -0.005 4.737 4.740 0.002 0.000 0.200 41 N C -0.334 175.181 175.510 0.007 0.000 1.135 41 N CA 0.322 53.400 53.050 0.047 0.000 0.835 41 N CB 0.479 38.983 38.487 0.028 0.000 0.989 41 N HN 0.275 nan 8.380 nan 0.000 0.478 42 Q N -0.349 119.461 119.800 0.018 0.000 2.494 42 Q HA -0.191 4.150 4.340 0.002 0.000 0.266 42 Q C -1.026 174.985 176.000 0.017 0.000 1.053 42 Q CA 0.871 56.622 55.803 -0.086 0.000 1.029 42 Q CB -1.579 26.977 28.738 -0.303 0.000 1.423 42 Q HN 0.537 nan 8.270 nan 0.000 0.516 43 E N 1.169 121.407 120.200 0.062 0.000 2.227 43 E HA 0.287 4.638 4.350 0.002 0.000 0.282 43 E C -0.168 176.502 176.600 0.117 0.000 1.015 43 E CA -0.640 55.799 56.400 0.065 0.000 0.823 43 E CB 1.151 30.877 29.700 0.043 0.000 1.081 43 E HN 0.062 nan 8.360 nan 0.000 0.396 44 K N 4.108 124.574 120.400 0.110 0.000 2.484 44 K HA 0.072 4.394 4.320 0.002 0.000 0.280 44 K C -0.408 176.254 176.600 0.103 0.000 1.013 44 K CA 0.147 56.516 56.287 0.138 0.000 1.029 44 K CB 0.187 32.665 32.500 -0.037 0.000 0.902 44 K HN 0.520 nan 8.250 nan 0.000 0.481 45 I N 2.440 123.099 120.570 0.148 0.000 2.533 45 I HA 0.267 4.438 4.170 0.002 0.000 0.290 45 I C -0.048 176.125 176.117 0.093 0.000 1.056 45 I CA -0.976 60.389 61.300 0.109 0.000 1.057 45 I CB 1.603 39.688 38.000 0.141 0.000 1.240 45 I HN 0.504 nan 8.210 nan 0.000 0.423 46 I N 3.478 124.079 120.570 0.052 0.000 4.139 46 I HA -0.001 4.170 4.170 0.002 0.000 0.320 46 I C 1.920 178.051 176.117 0.023 0.000 1.290 46 I CA 0.961 62.283 61.300 0.036 0.000 1.253 46 I CB -0.042 37.966 38.000 0.013 0.000 1.122 46 I HN 0.836 nan 8.210 nan 0.000 0.421 47 T N -0.958 113.608 114.554 0.020 0.000 3.244 47 T HA 0.551 4.902 4.350 0.002 0.000 0.254 47 T C 0.886 175.584 174.700 -0.003 0.000 1.024 47 T CA 0.168 62.273 62.100 0.008 0.000 0.920 47 T CB -0.158 68.715 68.868 0.008 0.000 1.042 47 T HN 0.464 nan 8.240 nan 0.000 0.572 48 G N 2.654 111.447 108.800 -0.012 0.000 2.610 48 G HA2 -0.084 3.877 3.960 0.002 0.000 0.304 48 G HA3 -0.084 3.877 3.960 0.002 0.000 0.304 48 G C -2.091 172.792 174.900 -0.027 0.000 1.309 48 G CA -0.359 44.709 45.100 -0.054 0.000 0.906 48 G HN 0.159 nan 8.290 nan 0.000 0.521 49 P HA 0.193 nan 4.420 nan 0.000 0.237 49 P C 0.437 177.541 177.300 -0.327 0.000 1.178 49 P CA 0.881 63.875 63.100 -0.177 0.000 0.766 49 P CB 0.239 31.838 31.700 -0.168 0.000 0.876 50 V N 0.989 120.637 119.914 -0.444 0.000 2.555 50 V HA 0.363 4.484 4.120 0.002 0.000 0.302 50 V C 0.073 176.014 176.094 -0.255 0.000 1.038 50 V CA -0.768 61.231 62.300 -0.501 0.000 0.887 50 V CB 1.997 33.308 31.823 -0.854 0.000 0.991 50 V HN -0.202 nan 8.190 nan 0.000 0.434 51 I N 2.925 123.406 120.570 -0.149 0.000 2.646 51 I HA 0.812 4.983 4.170 0.002 0.000 0.299 51 I C 0.125 176.260 176.117 0.030 0.000 1.036 51 I CA -0.462 60.817 61.300 -0.036 0.000 1.074 51 I CB 2.083 40.071 38.000 -0.019 0.000 1.258 51 I HN 0.740 nan 8.210 nan 0.000 0.430 52 A N 3.368 126.243 122.820 0.090 0.000 2.331 52 A HA 0.892 5.213 4.320 0.002 0.000 0.320 52 A C -0.563 177.101 177.584 0.133 0.000 1.138 52 A CA -0.288 51.845 52.037 0.160 0.000 0.790 52 A CB 0.855 20.003 19.000 0.247 0.000 1.206 52 A HN 0.731 nan 8.150 nan 0.000 0.470 53 T N 0.605 115.234 114.554 0.125 0.000 2.923 53 T HA 0.778 5.129 4.350 0.002 0.000 0.311 53 T C -3.317 171.441 174.700 0.097 0.000 1.183 53 T CA -1.597 60.562 62.100 0.098 0.000 1.020 53 T CB 2.108 71.018 68.868 0.069 0.000 1.165 53 T HN 0.416 nan 8.240 nan 0.000 0.482 54 P HA 0.332 nan 4.420 nan 0.000 0.281 54 P C -1.917 175.443 177.300 0.099 0.000 1.249 54 P CA -1.691 61.456 63.100 0.080 0.000 0.810 54 P CB 0.847 32.586 31.700 0.065 0.000 1.008 55 P HA -0.069 nan 4.420 nan 0.000 0.220 55 P C 0.466 177.831 177.300 0.109 0.000 1.148 55 P CA 1.173 64.338 63.100 0.108 0.000 0.803 55 P CB 0.432 32.180 31.700 0.079 0.000 0.782 56 V N -0.516 119.449 119.914 0.086 0.000 3.048 56 V HA 0.450 4.572 4.120 0.002 0.000 0.303 56 V C -1.923 174.213 176.094 0.070 0.000 1.214 56 V CA -0.706 61.642 62.300 0.081 0.000 0.984 56 V CB 2.420 34.282 31.823 0.064 0.000 1.054 56 V HN 0.216 nan 8.190 nan 0.000 0.430 57 Q N 4.605 124.449 119.800 0.072 0.000 2.426 57 Q HA 0.558 4.899 4.340 0.002 0.000 0.278 57 Q C -1.392 174.647 176.000 0.065 0.000 1.007 57 Q CA -0.955 54.886 55.803 0.063 0.000 0.850 57 Q CB 2.186 30.963 28.738 0.065 0.000 1.427 57 Q HN 0.787 nan 8.270 nan 0.000 0.391 58 R N 2.021 122.554 120.500 0.056 0.000 2.410 58 R HA 0.559 4.901 4.340 0.002 0.000 0.288 58 R C -1.254 175.085 176.300 0.064 0.000 1.051 58 R CA -0.396 55.739 56.100 0.058 0.000 1.021 58 R CB 0.729 31.055 30.300 0.043 0.000 1.032 58 R HN 0.744 nan 8.270 nan 0.000 0.481 59 L N 4.288 125.560 121.223 0.082 0.000 2.372 59 L HA 0.325 4.666 4.340 0.002 0.000 0.273 59 L C -0.112 176.809 176.870 0.085 0.000 0.989 59 L CA -0.887 54.000 54.840 0.078 0.000 0.841 59 L CB 1.816 43.925 42.059 0.084 0.000 1.225 59 L HN 0.594 nan 8.230 nan 0.000 0.414 60 E N 3.263 123.501 120.200 0.063 0.000 2.409 60 E HA 0.154 4.505 4.350 0.002 0.000 0.257 60 E C -2.258 174.382 176.600 0.067 0.000 1.150 60 E CA -1.792 54.645 56.400 0.060 0.000 0.942 60 E CB 0.172 29.897 29.700 0.042 0.000 0.979 60 E HN 0.234 nan 8.360 nan 0.000 0.447 61 P HA -0.056 nan 4.420 nan 0.000 0.261 61 P C 0.615 177.938 177.300 0.040 0.000 1.173 61 P CA 1.434 64.573 63.100 0.065 0.000 0.760 61 P CB 0.226 31.961 31.700 0.059 0.000 0.783 62 G N 2.248 111.064 108.800 0.027 0.000 2.189 62 G HA2 -0.269 3.692 3.960 0.002 0.000 0.267 62 G HA3 -0.269 3.692 3.960 0.002 0.000 0.267 62 G C 0.499 175.409 174.900 0.016 0.000 0.975 62 G CA 0.093 45.202 45.100 0.015 0.000 0.644 62 G HN 0.862 nan 8.290 nan 0.000 0.537 63 A N 0.055 122.889 122.820 0.025 0.000 2.477 63 A HA 0.561 4.882 4.320 0.002 0.000 0.246 63 A C 0.553 178.150 177.584 0.021 0.000 1.078 63 A CA 0.386 52.438 52.037 0.025 0.000 0.770 63 A CB 0.419 19.439 19.000 0.034 0.000 1.011 63 A HN 0.240 nan 8.150 nan 0.000 0.494 64 K N 1.539 121.950 120.400 0.018 0.000 2.244 64 K HA 0.662 4.983 4.320 0.002 0.000 0.260 64 K C -0.179 176.433 176.600 0.020 0.000 0.951 64 K CA -0.277 56.019 56.287 0.016 0.000 0.826 64 K CB 1.668 34.174 32.500 0.010 0.000 1.108 64 K HN 0.701 nan 8.250 nan 0.000 0.433 65 S N 1.799 117.513 115.700 0.023 0.000 2.973 65 S HA 0.783 5.254 4.470 0.002 0.000 0.317 65 S C -1.514 173.100 174.600 0.024 0.000 1.196 65 S CA -0.697 57.519 58.200 0.026 0.000 0.894 65 S CB 0.952 64.174 63.200 0.037 0.000 1.292 65 S HN 0.620 nan 8.310 nan 0.000 0.614 66 M N 0.320 119.938 119.600 0.030 0.000 2.773 66 M HA 0.697 5.178 4.480 0.002 0.000 0.270 66 M C -1.943 174.382 176.300 0.042 0.000 1.238 66 M CA -0.914 54.401 55.300 0.023 0.000 0.832 66 M CB 1.505 34.106 32.600 0.002 0.000 1.672 66 M HN 0.286 nan 8.290 nan 0.000 0.480 67 V N 1.167 121.102 119.914 0.034 0.000 2.604 67 V HA 0.626 4.747 4.120 0.002 0.000 0.305 67 V C -0.606 175.499 176.094 0.018 0.000 1.043 67 V CA -0.589 61.753 62.300 0.070 0.000 0.888 67 V CB 2.005 33.933 31.823 0.175 0.000 0.995 67 V HN 0.843 nan 8.190 nan 0.000 0.429 68 R N 3.350 123.880 120.500 0.050 0.000 2.407 68 R HA 0.642 4.983 4.340 0.002 0.000 0.303 68 R C -1.707 174.633 176.300 0.065 0.000 0.981 68 R CA -0.710 55.413 56.100 0.038 0.000 0.905 68 R CB 1.169 31.495 30.300 0.044 0.000 1.099 68 R HN 0.487 nan 8.270 nan 0.000 0.459 69 L N 2.734 124.003 121.223 0.077 0.000 2.287 69 L HA 0.438 4.779 4.340 0.002 0.000 0.287 69 L C -0.691 176.308 176.870 0.214 0.000 1.022 69 L CA 0.180 55.100 54.840 0.133 0.000 0.814 69 L CB 1.685 43.855 42.059 0.186 0.000 1.217 69 L HN 0.652 nan 8.230 nan 0.000 0.420 70 S N 0.523 116.284 115.700 0.101 0.000 2.599 70 S HA 0.862 5.333 4.470 0.002 0.000 0.294 70 S C -0.250 174.314 174.600 -0.060 0.000 1.094 70 S CA -0.728 57.525 58.200 0.089 0.000 0.931 70 S CB 2.148 65.383 63.200 0.058 0.000 1.093 70 S HN 0.650 nan 8.310 nan 0.000 0.488 71 T N -0.730 113.794 114.554 -0.050 0.000 2.932 71 T HA 0.794 5.145 4.350 0.002 0.000 0.289 71 T C -0.071 174.580 174.700 -0.082 0.000 1.039 71 T CA -0.748 61.257 62.100 -0.158 0.000 1.024 71 T CB 1.355 70.111 68.868 -0.187 0.000 1.090 71 T HN 0.658 nan 8.240 nan 0.000 0.496 72 T N -1.584 112.907 114.554 -0.106 0.000 2.950 72 T HA 0.548 4.899 4.350 0.002 0.000 0.288 72 T C -2.060 172.608 174.700 -0.055 0.000 1.035 72 T CA -2.132 59.931 62.100 -0.062 0.000 1.028 72 T CB 1.099 69.931 68.868 -0.060 0.000 1.109 72 T HN 0.286 nan 8.240 nan 0.000 0.514 73 P HA -0.090 nan 4.420 nan 0.000 0.218 73 P C 0.884 178.166 177.300 -0.030 0.000 1.146 73 P CA 0.977 64.065 63.100 -0.019 0.000 0.820 73 P CB -0.024 31.670 31.700 -0.009 0.000 0.778 74 D N -1.264 119.111 120.400 -0.042 0.000 2.350 74 D HA -0.104 4.537 4.640 0.002 0.000 0.216 74 D C 1.714 177.969 176.300 -0.075 0.000 0.968 74 D CA 0.458 54.432 54.000 -0.045 0.000 0.894 74 D CB -0.511 40.266 40.800 -0.037 0.000 0.909 74 D HN 0.139 nan 8.370 nan 0.000 0.520 75 I N 1.231 121.729 120.570 -0.119 0.000 2.315 75 I HA -0.280 3.892 4.170 0.002 0.000 0.251 75 I C 2.150 178.188 176.117 -0.132 0.000 1.125 75 I CA 1.264 62.434 61.300 -0.217 0.000 1.392 75 I CB -0.327 37.521 38.000 -0.254 0.000 1.065 75 I HN -0.066 nan 8.210 nan 0.000 0.424 76 S N -0.403 115.273 115.700 -0.040 0.000 2.507 76 S HA -0.085 4.386 4.470 0.002 0.000 0.235 76 S C 1.759 176.365 174.600 0.011 0.000 0.988 76 S CA 0.434 58.643 58.200 0.014 0.000 0.944 76 S CB -0.454 62.760 63.200 0.023 0.000 0.762 76 S HN 0.370 nan 8.310 nan 0.000 0.526 77 K N 0.844 121.237 120.400 -0.011 0.000 2.418 77 K HA 0.315 4.636 4.320 0.002 0.000 0.195 77 K C 0.598 177.202 176.600 0.007 0.000 1.035 77 K CA -0.036 56.251 56.287 -0.001 0.000 1.003 77 K CB -0.376 32.120 32.500 -0.007 0.000 0.793 77 K HN 0.466 nan 8.250 nan 0.000 0.494 78 L N 3.545 124.767 121.223 -0.002 0.000 2.452 78 L HA 0.114 4.456 4.340 0.002 0.000 0.267 78 L C -1.874 175.048 176.870 0.087 0.000 1.188 78 L CA -1.836 53.023 54.840 0.032 0.000 0.821 78 L CB 0.176 42.224 42.059 -0.017 0.000 1.102 78 L HN -0.072 nan 8.230 nan 0.000 0.470 79 P HA -0.049 nan 4.420 nan 0.000 0.266 79 P C -0.705 176.658 177.300 0.105 0.000 1.195 79 P CA -0.096 63.045 63.100 0.068 0.000 0.768 79 P CB 0.714 32.438 31.700 0.039 0.000 0.838 80 Q N 1.488 121.325 119.800 0.062 0.000 2.282 80 Q HA 0.032 4.374 4.340 0.002 0.000 0.206 80 Q C 0.268 176.259 176.000 -0.015 0.000 0.878 80 Q CA 0.620 56.456 55.803 0.055 0.000 0.944 80 Q CB 0.140 28.909 28.738 0.051 0.000 1.100 80 Q HN 0.614 nan 8.270 nan 0.000 0.509 81 D N -0.672 119.701 120.400 -0.045 0.000 2.535 81 D HA 0.098 4.739 4.640 0.002 0.000 0.229 81 D C 0.220 176.415 176.300 -0.174 0.000 1.238 81 D CA -0.269 53.669 54.000 -0.104 0.000 0.824 81 D CB 0.350 41.100 40.800 -0.083 0.000 1.045 81 D HN 0.106 nan 8.370 nan 0.000 0.500 82 R N -1.636 118.768 120.500 -0.160 0.000 2.733 82 R HA 0.541 4.882 4.340 0.002 0.000 0.272 82 R C -0.993 175.227 176.300 -0.133 0.000 1.029 82 R CA -0.969 54.993 56.100 -0.231 0.000 0.888 82 R CB 1.127 31.314 30.300 -0.189 0.000 1.251 82 R HN -0.185 nan 8.270 nan 0.000 0.464 83 E N 0.567 120.692 120.200 -0.126 0.000 2.345 83 E HA 0.368 4.720 4.350 0.002 0.000 0.259 83 E C -0.690 176.125 176.600 0.359 0.000 1.117 83 E CA -0.549 55.936 56.400 0.141 0.000 0.913 83 E CB 1.642 31.518 29.700 0.294 0.000 1.057 83 E HN 0.383 nan 8.360 nan 0.000 0.432 84 S N 1.052 117.045 115.700 0.488 0.000 2.526 84 S HA 0.367 4.838 4.470 0.002 0.000 0.293 84 S C -1.199 173.530 174.600 0.215 0.000 1.092 84 S CA -0.709 57.711 58.200 0.367 0.000 0.980 84 S CB 1.087 64.470 63.200 0.306 0.000 1.048 84 S HN 0.307 nan 8.310 nan 0.000 0.483 85 L N 3.633 124.781 121.223 -0.125 0.000 2.289 85 L HA 0.748 5.089 4.340 0.002 0.000 0.285 85 L C -1.535 174.929 176.870 -0.676 0.000 1.049 85 L CA 0.266 54.814 54.840 -0.487 0.000 0.804 85 L CB 0.018 41.685 42.059 -0.654 0.000 1.195 85 L HN 0.611 nan 8.230 nan 0.000 0.428 86 F N 3.268 123.005 119.950 -0.354 0.000 2.692 86 F HA 0.568 5.097 4.527 0.002 0.000 0.320 86 F C -1.173 174.362 175.800 -0.441 0.000 1.123 86 F CA -0.524 57.349 58.000 -0.212 0.000 0.961 86 F CB 1.621 40.568 39.000 -0.090 0.000 1.383 86 F HN 0.215 nan 8.300 nan 0.000 0.483 87 Y N 0.407 120.786 120.300 0.132 0.000 2.442 87 Y HA 0.468 5.020 4.550 0.002 0.000 0.344 87 Y C -1.145 174.761 175.900 0.011 0.000 0.976 87 Y CA -1.029 57.076 58.100 0.007 0.000 1.040 87 Y CB 2.071 40.503 38.460 -0.046 0.000 1.228 87 Y HN 0.407 nan 8.280 nan 0.000 0.451 88 F N 3.343 123.285 119.950 -0.012 0.000 2.436 88 F HA 0.584 5.112 4.527 0.002 0.000 0.340 88 F C -1.042 174.600 175.800 -0.264 0.000 1.113 88 F CA -0.796 57.127 58.000 -0.129 0.000 1.022 88 F CB 0.796 39.739 39.000 -0.095 0.000 1.128 88 F HN 0.500 nan 8.300 nan 0.000 0.466 89 N N 5.170 122.981 118.700 -1.483 0.000 2.284 89 N HA 0.599 5.341 4.740 0.002 0.000 0.300 89 N C -2.007 172.652 175.510 -1.419 0.000 1.047 89 N CA -0.610 51.573 53.050 -1.445 0.000 0.821 89 N CB 2.120 39.281 38.487 -2.211 0.000 1.337 89 N HN 0.577 nan 8.380 nan 0.000 0.482 90 L N 1.662 122.423 121.223 -0.770 0.000 2.404 90 L HA 0.527 4.868 4.340 0.002 0.000 0.272 90 L C -1.057 175.701 176.870 -0.187 0.000 0.980 90 L CA -0.406 54.212 54.840 -0.370 0.000 0.836 90 L CB 0.833 42.844 42.059 -0.080 0.000 1.238 90 L HN 0.534 nan 8.230 nan 0.000 0.408 91 R N 4.410 124.879 120.500 -0.051 0.000 2.575 91 R HA 0.475 4.816 4.340 0.002 0.000 0.293 91 R C -0.986 175.382 176.300 0.114 0.000 0.983 91 R CA -0.479 55.664 56.100 0.072 0.000 0.887 91 R CB 1.727 32.157 30.300 0.217 0.000 1.184 91 R HN 0.833 nan 8.270 nan 0.000 0.445 92 E N 4.704 124.971 120.200 0.111 0.000 2.314 92 E HA 0.287 4.639 4.350 0.002 0.000 0.262 92 E C -0.462 176.234 176.600 0.160 0.000 1.093 92 E CA -0.789 55.703 56.400 0.153 0.000 0.908 92 E CB 1.187 30.998 29.700 0.185 0.000 1.091 92 E HN 0.315 nan 8.360 nan 0.000 0.425 93 I N 2.899 123.567 120.570 0.163 0.000 2.495 93 I HA 0.241 4.412 4.170 0.002 0.000 0.277 93 I C -2.305 173.828 176.117 0.026 0.000 1.045 93 I CA -2.543 58.809 61.300 0.086 0.000 1.135 93 I CB 0.862 38.890 38.000 0.047 0.000 1.241 93 I HN 0.479 nan 8.210 nan 0.000 0.469 94 P HA 0.202 nan 4.420 nan 0.000 0.272 94 P C -2.516 174.571 177.300 -0.356 0.000 1.223 94 P CA -1.041 61.839 63.100 -0.367 0.000 0.784 94 P CB -0.253 31.404 31.700 -0.072 0.000 0.923 95 P HA 0.049 nan 4.420 nan 0.000 0.269 95 P C 0.208 177.410 177.300 -0.163 0.000 1.209 95 P CA 0.171 63.106 63.100 -0.274 0.000 0.776 95 P CB 0.155 31.687 31.700 -0.280 0.000 0.876 96 R N 2.265 122.704 120.500 -0.102 0.000 2.585 96 R HA 0.129 4.470 4.340 0.002 0.000 0.275 96 R C 0.794 177.060 176.300 -0.057 0.000 1.018 96 R CA 0.108 56.169 56.100 -0.065 0.000 1.072 96 R CB -1.294 28.978 30.300 -0.046 0.000 0.953 96 R HN 0.655 nan 8.270 nan 0.000 0.419 97 S N 0.679 116.355 115.700 -0.041 0.000 2.576 97 S HA 0.101 4.572 4.470 0.002 0.000 0.276 97 S C 0.792 175.379 174.600 -0.022 0.000 1.339 97 S CA -0.434 57.749 58.200 -0.029 0.000 1.039 97 S CB 0.645 63.834 63.200 -0.017 0.000 0.902 97 S HN 0.754 nan 8.310 nan 0.000 0.516 98 E N 3.156 123.346 120.200 -0.017 0.000 2.014 98 E HA 0.000 4.351 4.350 0.002 0.000 0.190 98 E C 0.342 176.937 176.600 -0.008 0.000 0.980 98 E CA 0.923 57.315 56.400 -0.012 0.000 0.807 98 E CB -0.373 29.322 29.700 -0.009 0.000 0.770 98 E HN 0.651 nan 8.360 nan 0.000 0.451 99 K N 0.862 121.259 120.400 -0.005 0.000 2.402 99 K HA 0.199 4.521 4.320 0.002 0.000 0.265 99 K C 0.090 176.688 176.600 -0.004 0.000 0.978 99 K CA 0.108 56.393 56.287 -0.003 0.000 0.913 99 K CB 0.287 32.787 32.500 -0.000 0.000 0.954 99 K HN 0.060 nan 8.250 nan 0.000 0.511 100 A N 1.609 124.427 122.820 -0.003 0.000 2.311 100 A HA 0.388 4.710 4.320 0.002 0.000 0.334 100 A C -0.609 176.974 177.584 -0.001 0.000 1.139 100 A CA -0.809 51.227 52.037 -0.003 0.000 0.830 100 A CB 0.489 19.487 19.000 -0.003 0.000 1.234 100 A HN 0.839 nan 8.150 nan 0.000 0.483 101 N N -1.174 117.525 118.700 -0.001 0.000 2.699 101 N HA -0.130 4.612 4.740 0.002 0.000 0.257 101 N C -0.847 174.664 175.510 0.001 0.000 1.077 101 N CA 1.102 54.153 53.050 0.000 0.000 0.702 101 N CB -1.314 37.173 38.487 0.001 0.000 0.886 101 N HN 0.857 nan 8.380 nan 0.000 0.549 102 V N 0.588 120.503 119.914 0.001 0.000 3.040 102 V HA 0.697 4.819 4.120 0.002 0.000 0.312 102 V C -0.788 175.309 176.094 0.004 0.000 1.115 102 V CA -0.905 61.397 62.300 0.003 0.000 0.998 102 V CB 2.839 34.663 31.823 0.002 0.000 1.042 102 V HN 0.297 nan 8.190 nan 0.000 0.433 103 L N 4.495 125.722 121.223 0.008 0.000 2.362 103 L HA 0.646 4.987 4.340 0.002 0.000 0.275 103 L C -0.955 175.925 176.870 0.016 0.000 0.998 103 L CA -0.355 54.492 54.840 0.011 0.000 0.820 103 L CB 1.875 43.941 42.059 0.011 0.000 1.270 103 L HN 0.803 nan 8.230 nan 0.000 0.415 104 Q N 4.493 124.304 119.800 0.018 0.000 2.342 104 Q HA 0.543 4.884 4.340 0.002 0.000 0.267 104 Q C -1.091 174.932 176.000 0.038 0.000 1.038 104 Q CA -0.959 54.862 55.803 0.029 0.000 0.832 104 Q CB 3.348 32.100 28.738 0.022 0.000 1.323 104 Q HN 0.458 nan 8.270 nan 0.000 0.448 105 I N 1.538 122.139 120.570 0.053 0.000 2.359 105 I HA 0.535 4.706 4.170 0.002 0.000 0.294 105 I C -0.360 175.805 176.117 0.080 0.000 0.987 105 I CA -0.467 60.867 61.300 0.056 0.000 1.225 105 I CB 1.216 39.245 38.000 0.049 0.000 1.366 105 I HN 0.646 nan 8.210 nan 0.000 0.466 106 A N 7.529 130.393 122.820 0.073 0.000 2.335 106 A HA 0.535 4.856 4.320 0.002 0.000 0.304 106 A C -0.716 176.911 177.584 0.071 0.000 1.118 106 A CA -0.558 51.535 52.037 0.092 0.000 0.757 106 A CB 1.254 20.308 19.000 0.088 0.000 1.188 106 A HN 0.710 nan 8.150 nan 0.000 0.460 107 L N 2.496 123.757 121.223 0.063 0.000 2.331 107 L HA 0.402 4.743 4.340 0.002 0.000 0.278 107 L C -0.083 176.808 176.870 0.035 0.000 1.106 107 L CA 0.084 54.947 54.840 0.037 0.000 0.824 107 L CB 1.234 43.301 42.059 0.014 0.000 1.142 107 L HN 0.933 nan 8.230 nan 0.000 0.443 108 Q N 3.407 123.221 119.800 0.023 0.000 2.325 108 Q HA 0.354 4.696 4.340 0.002 0.000 0.270 108 Q C -1.439 174.541 176.000 -0.035 0.000 1.020 108 Q CA -0.589 55.214 55.803 -0.001 0.000 0.785 108 Q CB 1.743 30.503 28.738 0.035 0.000 1.259 108 Q HN 0.663 nan 8.270 nan 0.000 0.452 109 T N 4.503 119.014 114.554 -0.071 0.000 2.749 109 T HA 0.342 4.693 4.350 0.002 0.000 0.287 109 T C -0.865 173.768 174.700 -0.112 0.000 0.970 109 T CA -0.450 61.618 62.100 -0.054 0.000 0.980 109 T CB 0.860 69.720 68.868 -0.012 0.000 0.924 109 T HN 0.378 nan 8.240 nan 0.000 0.456 110 K N 4.676 125.034 120.400 -0.070 0.000 2.292 110 K HA 0.668 4.989 4.320 0.002 0.000 0.257 110 K C -0.796 175.831 176.600 0.045 0.000 0.940 110 K CA -0.770 55.471 56.287 -0.076 0.000 0.811 110 K CB 0.908 33.353 32.500 -0.092 0.000 1.120 110 K HN 0.733 nan 8.250 nan 0.000 0.428 111 I N -0.353 120.280 120.570 0.105 0.000 2.934 111 I HA 0.492 4.663 4.170 0.002 0.000 0.306 111 I C -0.946 175.207 176.117 0.060 0.000 1.110 111 I CA -1.311 60.057 61.300 0.113 0.000 1.019 111 I CB 2.001 40.059 38.000 0.096 0.000 1.227 111 I HN 0.349 nan 8.210 nan 0.000 0.434 112 K N 2.579 122.892 120.400 -0.146 0.000 2.350 112 K HA 0.425 4.746 4.320 0.002 0.000 0.279 112 K C -1.004 175.246 176.600 -0.583 0.000 1.027 112 K CA -0.397 55.513 56.287 -0.628 0.000 0.969 112 K CB 1.114 33.100 32.500 -0.856 0.000 0.954 112 K HN 0.451 nan 8.250 nan 0.000 0.474 113 L N 4.935 125.793 121.223 -0.609 0.000 2.353 113 L HA 0.386 4.727 4.340 0.002 0.000 0.270 113 L C -1.628 175.106 176.870 -0.227 0.000 1.003 113 L CA -0.226 54.464 54.840 -0.251 0.000 0.862 113 L CB 0.315 42.377 42.059 0.005 0.000 1.221 113 L HN 0.422 nan 8.230 nan 0.000 0.430 114 F N 4.925 124.910 119.950 0.058 0.000 2.404 114 F HA 0.280 4.808 4.527 0.002 0.000 0.358 114 F C -0.269 175.668 175.800 0.228 0.000 1.120 114 F CA -0.385 57.673 58.000 0.097 0.000 1.144 114 F CB 0.657 39.703 39.000 0.077 0.000 1.133 114 F HN 0.444 nan 8.300 nan 0.000 0.495 115 Y N 5.067 125.595 120.300 0.381 0.000 2.404 115 Y HA 0.354 4.905 4.550 0.002 0.000 0.344 115 Y C -0.126 175.941 175.900 0.278 0.000 0.995 115 Y CA -0.937 57.349 58.100 0.310 0.000 1.201 115 Y CB 0.354 38.995 38.460 0.301 0.000 1.151 115 Y HN 0.494 nan 8.280 nan 0.000 0.517 116 R N 8.829 129.116 120.500 -0.354 0.000 2.272 116 R HA 0.375 4.716 4.340 0.002 0.000 0.323 116 R C -2.739 173.256 176.300 -0.507 0.000 1.002 116 R CA -2.169 53.751 56.100 -0.301 0.000 0.900 116 R CB 0.754 31.009 30.300 -0.074 0.000 1.151 116 R HN 0.501 nan 8.270 nan 0.000 0.507 117 P HA -0.061 nan 4.420 nan 0.000 0.266 117 P C 0.141 177.359 177.300 -0.136 0.000 1.193 117 P CA 0.279 63.206 63.100 -0.289 0.000 0.770 117 P CB 0.855 32.500 31.700 -0.091 0.000 0.836 118 A N 3.753 126.543 122.820 -0.050 0.000 1.917 118 A HA -0.240 4.081 4.320 0.002 0.000 0.219 118 A C 2.144 179.711 177.584 -0.028 0.000 1.182 118 A CA 2.331 54.354 52.037 -0.023 0.000 0.633 118 A CB -1.783 17.225 19.000 0.013 0.000 0.819 118 A HN 0.572 nan 8.150 nan 0.000 0.448 119 A N -0.001 122.801 122.820 -0.030 0.000 2.139 119 A HA -0.035 4.286 4.320 0.002 0.000 0.221 119 A C 1.745 179.295 177.584 -0.055 0.000 1.159 119 A CA 1.475 53.491 52.037 -0.036 0.000 0.662 119 A CB -0.763 18.215 19.000 -0.037 0.000 0.796 119 A HN 1.166 nan 8.150 nan 0.000 0.463 120 I N -4.163 116.360 120.570 -0.077 0.000 3.947 120 I HA 0.333 4.505 4.170 0.002 0.000 0.327 120 I C 0.292 176.418 176.117 0.015 0.000 1.519 120 I CA -0.656 60.599 61.300 -0.075 0.000 1.122 120 I CB -0.146 37.693 38.000 -0.268 0.000 1.146 120 I HN 0.022 nan 8.210 nan 0.000 0.442 121 K N 1.924 122.320 120.400 -0.007 0.000 2.559 121 K HA 0.029 4.351 4.320 0.002 0.000 0.279 121 K C 0.084 176.698 176.600 0.024 0.000 0.967 121 K CA 0.708 56.995 56.287 -0.001 0.000 1.000 121 K CB 0.572 33.067 32.500 -0.008 0.000 0.890 121 K HN 0.328 nan 8.250 nan 0.000 0.501 122 T N 2.311 116.873 114.554 0.013 0.000 2.930 122 T HA 0.466 4.817 4.350 0.002 0.000 0.290 122 T C -0.907 173.824 174.700 0.051 0.000 1.052 122 T CA -0.851 61.269 62.100 0.033 0.000 1.017 122 T CB 0.828 69.696 68.868 0.000 0.000 1.137 122 T HN 0.639 nan 8.240 nan 0.000 0.511 123 R N 2.602 123.147 120.500 0.075 0.000 2.536 123 R HA 0.358 4.700 4.340 0.002 0.000 0.279 123 R C -1.591 174.767 176.300 0.097 0.000 1.001 123 R CA -1.736 54.404 56.100 0.068 0.000 1.027 123 R CB 0.528 30.861 30.300 0.055 0.000 1.096 123 R HN 0.437 nan 8.270 nan 0.000 0.502 124 P HA -0.321 nan 4.420 nan 0.000 0.221 124 P C 0.036 177.459 177.300 0.205 0.000 1.107 124 P CA 1.657 64.845 63.100 0.146 0.000 0.986 124 P CB 0.112 31.859 31.700 0.079 0.000 0.774 125 N N -1.087 117.674 118.700 0.101 0.000 2.389 125 N HA 0.058 4.800 4.740 0.002 0.000 0.260 125 N C 0.002 175.537 175.510 0.041 0.000 1.191 125 N CA -0.047 53.049 53.050 0.077 0.000 0.885 125 N CB 0.067 38.534 38.487 -0.034 0.000 1.162 125 N HN 0.378 nan 8.380 nan 0.000 0.512 126 E N 0.640 120.884 120.200 0.073 0.000 2.415 126 E HA 0.133 4.484 4.350 0.002 0.000 0.262 126 E C -0.704 175.844 176.600 -0.086 0.000 1.038 126 E CA 0.098 56.530 56.400 0.053 0.000 0.921 126 E CB 0.864 30.653 29.700 0.148 0.000 0.950 126 E HN -0.168 nan 8.360 nan 0.000 0.438 127 V N 5.436 125.285 119.914 -0.109 0.000 2.540 127 V HA 0.240 4.361 4.120 0.002 0.000 0.302 127 V C -0.364 175.641 176.094 -0.147 0.000 1.035 127 V CA -0.463 61.648 62.300 -0.315 0.000 0.873 127 V CB 1.163 32.870 31.823 -0.194 0.000 0.992 127 V HN 0.971 nan 8.190 nan 0.000 0.428 128 W N 1.893 123.088 121.300 -0.174 0.000 2.782 128 W HA 0.301 4.963 4.660 0.002 0.000 0.268 128 W C 1.139 177.561 176.519 -0.161 0.000 1.043 128 W CA -0.244 57.021 57.345 -0.133 0.000 1.387 128 W CB -0.149 29.238 29.460 -0.121 0.000 0.904 128 W HN 0.443 nan 8.180 nan 0.000 0.625 129 Q N 2.143 121.602 119.800 -0.568 0.000 2.508 129 Q HA -0.137 4.205 4.340 0.002 0.000 0.214 129 Q C 1.430 177.240 176.000 -0.317 0.000 0.979 129 Q CA 1.778 57.255 55.803 -0.543 0.000 0.911 129 Q CB -0.507 27.409 28.738 -1.371 0.000 0.969 129 Q HN 0.471 nan 8.270 nan 0.000 0.504 130 D N -0.554 119.708 120.400 -0.229 0.000 2.349 130 D HA -0.131 4.511 4.640 0.002 0.000 0.224 130 D C 0.718 176.938 176.300 -0.134 0.000 1.029 130 D CA 0.344 54.229 54.000 -0.191 0.000 0.879 130 D CB 0.049 40.752 40.800 -0.162 0.000 0.906 130 D HN 0.349 nan 8.370 nan 0.000 0.528 131 Q N 0.102 119.872 119.800 -0.050 0.000 2.319 131 Q HA 0.256 4.598 4.340 0.002 0.000 0.202 131 Q C 0.480 176.503 176.000 0.038 0.000 0.896 131 Q CA -0.249 55.556 55.803 0.002 0.000 0.942 131 Q CB 0.948 29.718 28.738 0.053 0.000 1.083 131 Q HN 0.292 nan 8.270 nan 0.000 0.510 132 L N 1.713 122.966 121.223 0.050 0.000 2.453 132 L HA 0.177 4.518 4.340 0.002 0.000 0.272 132 L C -0.089 176.926 176.870 0.241 0.000 1.182 132 L CA 0.172 55.097 54.840 0.142 0.000 0.858 132 L CB 0.477 42.651 42.059 0.192 0.000 1.120 132 L HN 0.117 nan 8.230 nan 0.000 0.474 133 I N 4.069 124.754 120.570 0.192 0.000 2.441 133 I HA 0.272 4.443 4.170 0.002 0.000 0.295 133 I C -0.747 175.461 176.117 0.152 0.000 0.994 133 I CA -0.767 60.653 61.300 0.201 0.000 1.144 133 I CB 1.974 40.047 38.000 0.121 0.000 1.314 133 I HN 0.283 nan 8.210 nan 0.000 0.445 134 L N 5.952 127.254 121.223 0.132 0.000 2.287 134 L HA 0.391 4.732 4.340 0.002 0.000 0.287 134 L C -0.546 176.420 176.870 0.161 0.000 1.022 134 L CA -0.230 54.630 54.840 0.034 0.000 0.814 134 L CB 0.829 42.713 42.059 -0.292 0.000 1.217 134 L HN 0.448 nan 8.230 nan 0.000 0.420 135 N N 2.453 121.268 118.700 0.193 0.000 2.479 135 N HA 0.263 5.005 4.740 0.002 0.000 0.261 135 N C -0.626 174.960 175.510 0.127 0.000 0.979 135 N CA -0.664 52.476 53.050 0.150 0.000 0.930 135 N CB 1.304 39.844 38.487 0.088 0.000 1.172 135 N HN 0.190 nan 8.380 nan 0.000 0.499 136 K N 2.188 122.610 120.400 0.037 0.000 2.412 136 K HA 0.211 4.532 4.320 0.002 0.000 0.281 136 K C -0.297 176.193 176.600 -0.182 0.000 1.027 136 K CA 0.077 56.196 56.287 -0.280 0.000 0.989 136 K CB 0.178 32.512 32.500 -0.276 0.000 0.935 136 K HN 0.436 nan 8.250 nan 0.000 0.475 137 V N -0.595 119.183 119.914 -0.228 0.000 3.105 137 V HA 0.457 4.578 4.120 0.002 0.000 0.311 137 V C -0.142 175.874 176.094 -0.129 0.000 1.287 137 V CA -1.088 61.138 62.300 -0.123 0.000 1.066 137 V CB 1.517 33.304 31.823 -0.060 0.000 1.105 137 V HN 0.629 nan 8.190 nan 0.000 0.462 138 S N 0.496 116.149 115.700 -0.078 0.000 2.437 138 S HA 0.510 4.982 4.470 0.002 0.000 0.304 138 S C 1.130 175.694 174.600 -0.059 0.000 1.167 138 S CA 1.035 59.195 58.200 -0.066 0.000 1.106 138 S CB -0.805 62.369 63.200 -0.042 0.000 1.099 138 S HN 2.663 nan 8.310 nan 0.000 0.524 139 G N 2.952 111.708 108.800 -0.073 0.000 2.253 139 G HA2 0.082 4.043 3.960 0.002 0.000 0.209 139 G HA3 0.082 4.043 3.960 0.002 0.000 0.209 139 G C 0.683 175.557 174.900 -0.044 0.000 0.997 139 G CA 0.040 45.111 45.100 -0.048 0.000 0.640 139 G HN 1.683 nan 8.290 nan 0.000 0.496 140 G N -1.195 107.548 108.800 -0.095 0.000 2.591 140 G HA2 0.510 4.471 3.960 0.002 0.000 0.104 140 G HA3 0.510 4.471 3.960 0.002 0.000 0.104 140 G C -1.327 173.445 174.900 -0.213 0.000 1.097 140 G CA 0.100 45.160 45.100 -0.067 0.000 1.076 140 G HN 0.832 nan 8.290 nan 0.000 0.485 141 Y N 0.123 120.453 120.300 0.050 0.000 2.562 141 Y HA 0.789 5.341 4.550 0.002 0.000 0.343 141 Y C 0.531 176.454 175.900 0.039 0.000 1.025 141 Y CA -0.770 57.351 58.100 0.036 0.000 1.082 141 Y CB 2.115 40.590 38.460 0.024 0.000 1.264 141 Y HN 0.500 nan 8.280 nan 0.000 0.478 142 R N 3.358 123.975 120.500 0.196 0.000 2.247 142 R HA 0.424 4.765 4.340 0.002 0.000 0.329 142 R C -1.271 175.105 176.300 0.126 0.000 1.014 142 R CA -0.452 55.724 56.100 0.127 0.000 0.907 142 R CB 0.038 30.387 30.300 0.081 0.000 1.146 142 R HN 0.597 nan 8.270 nan 0.000 0.499 143 I N 3.348 123.989 120.570 0.118 0.000 2.556 143 I HA 0.102 4.273 4.170 0.002 0.000 0.284 143 I C 0.252 176.420 176.117 0.084 0.000 1.114 143 I CA 0.409 61.763 61.300 0.091 0.000 1.418 143 I CB 0.915 38.974 38.000 0.099 0.000 1.394 143 I HN 0.597 nan 8.210 nan 0.000 0.552 144 E N 4.560 124.809 120.200 0.081 0.000 2.176 144 E HA 0.238 4.590 4.350 0.002 0.000 0.267 144 E C -0.549 176.093 176.600 0.070 0.000 0.893 144 E CA -0.541 55.901 56.400 0.069 0.000 0.761 144 E CB 1.586 31.326 29.700 0.067 0.000 1.133 144 E HN 0.425 nan 8.360 nan 0.000 0.409 145 N N 4.508 123.240 118.700 0.053 0.000 2.696 145 N HA 0.203 4.945 4.740 0.002 0.000 0.246 145 N C -2.171 173.350 175.510 0.018 0.000 1.057 145 N CA -2.146 50.934 53.050 0.049 0.000 0.867 145 N CB 1.064 39.581 38.487 0.051 0.000 1.141 145 N HN 0.219 nan 8.380 nan 0.000 0.517 146 P HA 0.017 nan 4.420 nan 0.000 0.245 146 P C 0.175 177.459 177.300 -0.027 0.000 1.206 146 P CA 0.295 63.392 63.100 -0.004 0.000 0.781 146 P CB -0.071 31.634 31.700 0.009 0.000 0.994 147 T N -1.429 113.126 114.554 0.001 0.000 2.860 147 T HA 0.202 4.554 4.350 0.002 0.000 0.299 147 T C -1.583 172.999 174.700 -0.197 0.000 1.045 147 T CA -1.604 60.481 62.100 -0.025 0.000 1.071 147 T CB 0.656 69.621 68.868 0.161 0.000 0.985 147 T HN -0.066 nan 8.240 nan 0.000 0.537 148 P HA 0.125 nan 4.420 nan 0.000 0.253 148 P C -0.759 176.050 177.300 -0.818 0.000 1.281 148 P CA 0.135 62.861 63.100 -0.624 0.000 0.792 148 P CB -0.331 30.947 31.700 -0.703 0.000 1.193 149 Y N -1.294 118.766 120.300 -0.399 0.000 2.567 149 Y HA 0.426 4.978 4.550 0.002 0.000 0.333 149 Y C 0.765 176.520 175.900 -0.242 0.000 1.106 149 Y CA -1.387 56.459 58.100 -0.424 0.000 1.157 149 Y CB 0.451 38.390 38.460 -0.868 0.000 1.277 149 Y HN -0.245 nan 8.280 nan 0.000 0.490 150 Y N 0.443 120.748 120.300 0.009 0.000 2.309 150 Y HA 0.452 5.004 4.550 0.002 0.000 0.327 150 Y C -0.206 175.762 175.900 0.114 0.000 1.172 150 Y CA -0.454 57.693 58.100 0.078 0.000 1.280 150 Y CB 0.802 39.376 38.460 0.190 0.000 1.234 150 Y HN 0.173 nan 8.280 nan 0.000 0.512 151 V N 2.953 123.039 119.914 0.287 0.000 2.483 151 V HA 0.288 4.409 4.120 0.002 0.000 0.297 151 V C -0.403 175.840 176.094 0.247 0.000 1.027 151 V CA -0.934 61.507 62.300 0.235 0.000 0.855 151 V CB 1.922 33.839 31.823 0.158 0.000 0.995 151 V HN 0.767 nan 8.190 nan 0.000 0.424 152 T N 4.704 119.413 114.554 0.259 0.000 2.781 152 T HA 0.414 4.766 4.350 0.002 0.000 0.305 152 T C -0.133 174.721 174.700 0.257 0.000 1.001 152 T CA -0.177 62.085 62.100 0.270 0.000 0.950 152 T CB 0.986 70.023 68.868 0.282 0.000 0.955 152 T HN 0.348 nan 8.240 nan 0.000 0.471 153 V N 6.223 126.287 119.914 0.250 0.000 2.383 153 V HA 0.327 4.448 4.120 0.002 0.000 0.275 153 V C 1.151 177.407 176.094 0.270 0.000 1.036 153 V CA -0.375 62.056 62.300 0.219 0.000 0.889 153 V CB 0.828 32.770 31.823 0.198 0.000 0.985 153 V HN 0.911 nan 8.190 nan 0.000 0.459 154 I N 1.648 122.294 120.570 0.126 0.000 4.154 154 I HA 0.736 4.907 4.170 0.002 0.000 0.334 154 I C 0.609 176.704 176.117 -0.037 0.000 1.371 154 I CA -0.044 61.361 61.300 0.175 0.000 1.110 154 I CB 0.709 38.784 38.000 0.125 0.000 1.085 154 I HN 0.603 nan 8.210 nan 0.000 0.398 155 G N 1.736 110.198 108.800 -0.564 0.000 2.702 155 G HA2 0.592 4.553 3.960 0.002 0.000 0.296 155 G HA3 0.592 4.553 3.960 0.002 0.000 0.296 155 G C -2.205 172.160 174.900 -0.892 0.000 1.463 155 G CA -0.573 44.100 45.100 -0.712 0.000 0.890 155 G HN 0.096 nan 8.290 nan 0.000 0.534 156 L N 1.322 122.120 121.223 -0.708 0.000 2.752 156 L HA 0.754 5.095 4.340 0.002 0.000 0.257 156 L C -0.007 176.674 176.870 -0.316 0.000 0.968 156 L CA 0.541 55.103 54.840 -0.464 0.000 0.953 156 L CB 1.293 43.097 42.059 -0.424 0.000 1.286 156 L HN 1.298 nan 8.230 nan 0.000 0.443 157 G N 1.271 109.786 108.800 -0.475 0.000 2.921 157 G HA2 0.498 4.460 3.960 0.002 0.000 0.291 157 G HA3 0.498 4.460 3.960 0.002 0.000 0.291 157 G C 0.225 174.460 174.900 -1.109 0.000 1.370 157 G CA -0.173 44.352 45.100 -0.959 0.000 0.847 157 G HN 0.654 nan 8.290 nan 0.000 0.532 158 G N -0.923 107.171 108.800 -1.177 0.000 2.813 158 G HA2 0.362 4.323 3.960 0.002 0.000 0.209 158 G HA3 0.362 4.323 3.960 0.002 0.000 0.209 158 G C 0.672 175.455 174.900 -0.195 0.000 1.150 158 G CA 1.364 46.263 45.100 -0.335 0.000 0.785 158 G HN 0.887 nan 8.290 nan 0.000 0.535 159 S N -1.568 113.863 115.700 -0.448 0.000 2.661 159 S HA 0.366 4.837 4.470 0.002 0.000 0.285 159 S C 0.715 174.711 174.600 -1.007 0.000 1.138 159 S CA -0.430 57.306 58.200 -0.773 0.000 0.855 159 S CB 1.899 64.865 63.200 -0.390 0.000 1.136 159 S HN 0.109 nan 8.310 nan 0.000 0.484 160 E N 0.861 120.422 120.200 -1.066 0.000 2.072 160 E HA -0.088 4.263 4.350 0.002 0.000 0.190 160 E C 2.209 178.642 176.600 -0.278 0.000 0.982 160 E CA 1.375 57.456 56.400 -0.532 0.000 0.803 160 E CB -0.318 29.216 29.700 -0.278 0.000 0.755 160 E HN 0.693 nan 8.360 nan 0.000 0.453 161 K N 1.071 121.319 120.400 -0.253 0.000 2.147 161 K HA -0.192 4.130 4.320 0.002 0.000 0.205 161 K C 1.742 178.258 176.600 -0.140 0.000 1.049 161 K CA 1.721 57.914 56.287 -0.156 0.000 0.936 161 K CB -0.766 31.657 32.500 -0.128 0.000 0.722 161 K HN 0.275 nan 8.250 nan 0.000 0.446 162 Q N -1.100 118.590 119.800 -0.184 0.000 2.245 162 Q HA 0.107 4.448 4.340 0.002 0.000 0.201 162 Q C 2.338 178.253 176.000 -0.143 0.000 0.955 162 Q CA 0.899 56.616 55.803 -0.144 0.000 0.870 162 Q CB -0.129 28.506 28.738 -0.170 0.000 0.945 162 Q HN 0.589 nan 8.270 nan 0.000 0.461 163 A N 0.823 123.538 122.820 -0.174 0.000 1.930 163 A HA -0.187 4.134 4.320 0.002 0.000 0.217 163 A C 1.689 179.205 177.584 -0.112 0.000 1.175 163 A CA 1.420 53.367 52.037 -0.150 0.000 0.627 163 A CB -0.249 18.698 19.000 -0.088 0.000 0.815 163 A HN 0.462 nan 8.150 nan 0.000 0.443 164 E N -0.892 119.253 120.200 -0.092 0.000 2.014 164 E HA -0.027 4.324 4.350 0.002 0.000 0.190 164 E C 2.242 178.821 176.600 -0.036 0.000 0.980 164 E CA 1.020 57.381 56.400 -0.064 0.000 0.807 164 E CB -0.228 29.432 29.700 -0.066 0.000 0.770 164 E HN 0.654 nan 8.360 nan 0.000 0.451 165 E N 1.720 121.899 120.200 -0.036 0.000 2.482 165 E HA 0.084 4.436 4.350 0.002 0.000 0.196 165 E C 0.975 177.580 176.600 0.009 0.000 1.047 165 E CA 0.568 56.961 56.400 -0.012 0.000 0.869 165 E CB -0.538 29.150 29.700 -0.019 0.000 0.836 165 E HN 0.274 nan 8.360 nan 0.000 0.520 166 G N -0.121 108.682 108.800 0.004 0.000 2.491 166 G HA2 0.393 4.354 3.960 0.002 0.000 0.238 166 G HA3 0.393 4.354 3.960 0.002 0.000 0.238 166 G C 0.289 175.249 174.900 0.100 0.000 1.277 166 G CA 0.290 45.416 45.100 0.043 0.000 0.851 166 G HN 0.658 nan 8.290 nan 0.000 0.573 167 E N 0.758 121.029 120.200 0.118 0.000 2.003 167 E HA 0.488 4.839 4.350 0.002 0.000 0.279 167 E C -0.932 175.794 176.600 0.210 0.000 1.132 167 E CA -0.675 55.802 56.400 0.130 0.000 0.888 167 E CB 0.505 30.258 29.700 0.089 0.000 1.056 167 E HN 0.489 nan 8.360 nan 0.000 0.399 168 F N 0.964 120.938 119.950 0.040 0.000 2.577 168 F HA 0.488 5.017 4.527 0.002 0.000 0.318 168 F C 0.050 175.880 175.800 0.050 0.000 1.065 168 F CA -1.376 56.654 58.000 0.049 0.000 0.929 168 F CB 2.582 41.609 39.000 0.045 0.000 1.237 168 F HN 0.368 nan 8.300 nan 0.000 0.468 169 E N 3.208 122.988 120.200 -0.701 0.000 1.993 169 E HA 0.229 4.580 4.350 0.002 0.000 0.271 169 E C -0.806 175.577 176.600 -0.361 0.000 1.008 169 E CA -0.451 55.703 56.400 -0.411 0.000 0.814 169 E CB 0.523 30.012 29.700 -0.352 0.000 1.098 169 E HN 0.638 nan 8.360 nan 0.000 0.407 170 T N 2.971 117.551 114.554 0.043 0.000 2.765 170 T HA -0.005 4.346 4.350 0.002 0.000 0.275 170 T C -0.350 174.438 174.700 0.147 0.000 1.007 170 T CA 0.240 62.469 62.100 0.216 0.000 1.175 170 T CB 0.497 69.481 68.868 0.194 0.000 0.993 170 T HN 0.314 nan 8.240 nan 0.000 0.510 171 V N 5.445 125.499 119.914 0.234 0.000 2.876 171 V HA 0.730 4.851 4.120 0.002 0.000 0.312 171 V C -0.806 175.423 176.094 0.225 0.000 1.085 171 V CA -1.269 61.141 62.300 0.184 0.000 0.945 171 V CB 2.208 34.119 31.823 0.147 0.000 1.017 171 V HN 0.941 nan 8.190 nan 0.000 0.428 172 M N 6.126 125.854 119.600 0.213 0.000 2.167 172 M HA 0.595 5.077 4.480 0.002 0.000 0.333 172 M C -1.968 174.478 176.300 0.244 0.000 1.030 172 M CA -0.683 54.771 55.300 0.257 0.000 0.963 172 M CB 1.323 34.101 32.600 0.297 0.000 1.589 172 M HN 0.620 nan 8.290 nan 0.000 0.431 173 L N 3.664 125.019 121.223 0.219 0.000 2.312 173 L HA 0.437 4.779 4.340 0.002 0.000 0.281 173 L C 0.264 177.198 176.870 0.106 0.000 1.070 173 L CA 0.230 55.160 54.840 0.150 0.000 0.805 173 L CB 1.641 43.766 42.059 0.111 0.000 1.174 173 L HN 0.669 nan 8.230 nan 0.000 0.434 174 S N 3.367 119.074 115.700 0.012 0.000 2.603 174 S HA 0.362 4.834 4.470 0.002 0.000 0.268 174 S C -2.283 172.120 174.600 -0.328 0.000 1.317 174 S CA -0.907 57.133 58.200 -0.267 0.000 1.012 174 S CB 0.569 63.686 63.200 -0.139 0.000 0.926 174 S HN 0.408 nan 8.310 nan 0.000 0.539 175 P HA 0.057 nan 4.420 nan 0.000 0.266 175 P C -0.428 176.747 177.300 -0.207 0.000 1.193 175 P CA 0.275 63.160 63.100 -0.358 0.000 0.770 175 P CB 0.152 31.600 31.700 -0.419 0.000 0.836 176 R N -0.184 120.230 120.500 -0.144 0.000 2.965 176 R HA -0.119 4.222 4.340 0.002 0.000 0.245 176 R C -0.107 176.154 176.300 -0.064 0.000 0.861 176 R CA 0.905 56.951 56.100 -0.089 0.000 0.614 176 R CB -1.994 28.251 30.300 -0.093 0.000 1.229 176 R HN 0.728 nan 8.270 nan 0.000 0.503 177 S N -1.150 114.526 115.700 -0.041 0.000 2.588 177 S HA 0.596 5.068 4.470 0.002 0.000 0.269 177 S C -0.687 173.921 174.600 0.013 0.000 1.157 177 S CA -0.935 57.256 58.200 -0.015 0.000 0.824 177 S CB 2.620 65.808 63.200 -0.020 0.000 1.126 177 S HN 0.402 nan 8.310 nan 0.000 0.464 178 E N 0.402 120.618 120.200 0.027 0.000 2.404 178 E HA 0.759 5.110 4.350 0.002 0.000 0.264 178 E C -1.168 175.465 176.600 0.055 0.000 0.946 178 E CA -1.027 55.399 56.400 0.045 0.000 0.806 178 E CB 1.598 31.323 29.700 0.042 0.000 1.334 178 E HN 0.745 nan 8.360 nan 0.000 0.429 179 Q N -0.063 119.778 119.800 0.068 0.000 2.616 179 Q HA 0.211 4.552 4.340 0.002 0.000 0.254 179 Q C -1.811 174.241 176.000 0.086 0.000 0.975 179 Q CA -0.399 55.448 55.803 0.073 0.000 0.976 179 Q CB 2.447 31.236 28.738 0.085 0.000 1.594 179 Q HN 0.685 nan 8.270 nan 0.000 0.425 180 T N 2.181 116.780 114.554 0.074 0.000 2.799 180 T HA 0.555 4.907 4.350 0.002 0.000 0.286 180 T C -0.302 174.449 174.700 0.085 0.000 0.973 180 T CA -0.479 61.670 62.100 0.082 0.000 1.035 180 T CB 0.888 69.788 68.868 0.054 0.000 0.932 180 T HN 0.402 nan 8.240 nan 0.000 0.469 181 V N -0.931 119.058 119.914 0.124 0.000 2.769 181 V HA 0.971 5.093 4.120 0.002 0.000 0.312 181 V C -0.050 176.117 176.094 0.121 0.000 1.061 181 V CA -1.454 60.913 62.300 0.112 0.000 0.931 181 V CB 0.901 32.834 31.823 0.184 0.000 1.010 181 V HN 0.925 nan 8.190 nan 0.000 0.433 182 K N 1.222 121.661 120.400 0.066 0.000 2.339 182 K HA 0.765 5.087 4.320 0.002 0.000 0.286 182 K C 0.083 176.760 176.600 0.129 0.000 1.050 182 K CA 0.379 56.705 56.287 0.065 0.000 0.956 182 K CB 0.859 33.372 32.500 0.021 0.000 0.990 182 K HN 1.658 nan 8.250 nan 0.000 0.475 183 S N -0.098 115.689 115.700 0.145 0.000 2.552 183 S HA 0.695 5.166 4.470 0.002 0.000 0.272 183 S C -1.001 173.651 174.600 0.087 0.000 1.150 183 S CA -0.009 58.323 58.200 0.219 0.000 0.849 183 S CB 1.159 64.631 63.200 0.454 0.000 1.113 183 S HN 1.578 nan 8.310 nan 0.000 0.458 184 A N 3.066 125.881 122.820 -0.008 0.000 2.386 184 A HA 0.455 4.777 4.320 0.002 0.000 0.248 184 A C 0.402 177.702 177.584 -0.474 0.000 1.082 184 A CA -0.302 51.576 52.037 -0.266 0.000 0.789 184 A CB -0.011 18.778 19.000 -0.352 0.000 1.025 184 A HN 0.783 nan 8.150 nan 0.000 0.490 185 N N 0.317 118.795 118.700 -0.370 0.000 2.518 185 N HA 0.285 5.026 4.740 0.002 0.000 0.266 185 N C -1.542 173.758 175.510 -0.349 0.000 1.196 185 N CA 0.607 53.517 53.050 -0.234 0.000 0.947 185 N CB 0.198 38.591 38.487 -0.156 0.000 1.098 185 N HN 0.484 nan 8.380 nan 0.000 0.450 186 Y N 1.452 121.902 120.300 0.250 0.000 2.512 186 Y HA 0.266 4.817 4.550 0.002 0.000 0.348 186 Y C 1.003 176.996 175.900 0.154 0.000 0.990 186 Y CA -0.952 57.251 58.100 0.170 0.000 1.033 186 Y CB 1.616 40.164 38.460 0.147 0.000 1.259 186 Y HN 0.467 nan 8.280 nan 0.000 0.461 187 N N 0.233 119.102 118.700 0.281 0.000 2.080 187 N HA -0.083 4.659 4.740 0.002 0.000 0.189 187 N C 0.205 175.830 175.510 0.191 0.000 1.036 187 N CA 1.688 54.853 53.050 0.192 0.000 0.846 187 N CB 0.054 38.629 38.487 0.148 0.000 1.015 187 N HN 0.655 nan 8.380 nan 0.000 0.423 188 T N -0.886 113.800 114.554 0.220 0.000 3.154 188 T HA 0.474 4.826 4.350 0.002 0.000 0.381 188 T C -2.933 171.884 174.700 0.196 0.000 1.368 188 T CA -2.255 59.956 62.100 0.185 0.000 1.155 188 T CB 1.424 70.439 68.868 0.245 0.000 1.120 188 T HN -0.165 nan 8.240 nan 0.000 0.570 189 P HA 0.236 nan 4.420 nan 0.000 0.266 189 P C -1.073 176.157 177.300 -0.116 0.000 1.195 189 P CA -0.114 62.945 63.100 -0.069 0.000 0.768 189 P CB 0.177 31.688 31.700 -0.314 0.000 0.838 190 Y N 1.714 121.894 120.300 -0.201 0.000 2.425 190 Y HA 0.598 5.149 4.550 0.002 0.000 0.344 190 Y C 0.035 175.836 175.900 -0.165 0.000 0.969 190 Y CA -0.760 57.294 58.100 -0.077 0.000 1.052 190 Y CB 1.752 40.142 38.460 -0.116 0.000 1.215 190 Y HN 0.197 nan 8.280 nan 0.000 0.451 191 L N 1.831 123.118 121.223 0.107 0.000 2.370 191 L HA 0.812 5.153 4.340 0.002 0.000 0.266 191 L C -0.774 176.129 176.870 0.055 0.000 1.002 191 L CA -0.406 54.432 54.840 -0.003 0.000 0.818 191 L CB 2.015 44.106 42.059 0.054 0.000 1.325 191 L HN 0.601 nan 8.230 nan 0.000 0.418 192 S N 2.165 117.838 115.700 -0.045 0.000 2.500 192 S HA 0.731 5.202 4.470 0.002 0.000 0.301 192 S C -1.337 173.282 174.600 0.032 0.000 1.092 192 S CA -0.389 57.781 58.200 -0.049 0.000 1.030 192 S CB 1.015 64.152 63.200 -0.105 0.000 1.031 192 S HN 0.554 nan 8.310 nan 0.000 0.483 193 Y N 1.735 122.012 120.300 -0.038 0.000 2.638 193 Y HA 0.762 5.313 4.550 0.002 0.000 0.339 193 Y C -1.229 174.668 175.900 -0.006 0.000 1.084 193 Y CA -1.462 56.630 58.100 -0.012 0.000 1.068 193 Y CB 0.771 39.218 38.460 -0.021 0.000 1.294 193 Y HN 0.437 nan 8.280 nan 0.000 0.480 194 I N 3.752 124.448 120.570 0.210 0.000 2.312 194 I HA 0.271 4.442 4.170 0.002 0.000 0.290 194 I C -0.692 175.549 176.117 0.208 0.000 1.008 194 I CA -0.747 60.624 61.300 0.119 0.000 1.226 194 I CB 0.963 39.050 38.000 0.145 0.000 1.371 194 I HN 0.754 nan 8.210 nan 0.000 0.468 195 N N 3.924 122.688 118.700 0.107 0.000 2.364 195 N HA 0.108 4.850 4.740 0.002 0.000 0.264 195 N C 0.438 175.993 175.510 0.074 0.000 1.263 195 N CA -0.436 52.680 53.050 0.110 0.000 0.959 195 N CB 0.483 39.018 38.487 0.080 0.000 1.204 195 N HN 0.338 nan 8.380 nan 0.000 0.550 196 D N -1.086 119.308 120.400 -0.010 0.000 2.172 196 D HA -0.196 4.445 4.640 0.002 0.000 0.196 196 D C 0.984 177.160 176.300 -0.207 0.000 0.999 196 D CA 1.701 55.623 54.000 -0.130 0.000 0.856 196 D CB -0.410 40.196 40.800 -0.323 0.000 0.934 196 D HN 0.605 nan 8.370 nan 0.000 0.453 197 Y N -0.782 119.536 120.300 0.031 0.000 2.529 197 Y HA 0.268 4.819 4.550 0.002 0.000 0.290 197 Y C 2.002 177.912 175.900 0.017 0.000 1.177 197 Y CA 0.421 58.532 58.100 0.017 0.000 1.305 197 Y CB 0.287 38.742 38.460 -0.009 0.000 1.047 197 Y HN 0.058 nan 8.280 nan 0.000 0.522 198 G N -0.515 108.365 108.800 0.133 0.000 2.176 198 G HA2 -0.223 3.738 3.960 0.002 0.000 0.232 198 G HA3 -0.223 3.738 3.960 0.002 0.000 0.232 198 G C 0.725 175.658 174.900 0.056 0.000 0.986 198 G CA -0.240 44.915 45.100 0.092 0.000 0.643 198 G HN 0.718 nan 8.290 nan 0.000 0.522 199 G N -0.452 108.379 108.800 0.053 0.000 2.569 199 G HA2 0.507 4.468 3.960 0.002 0.000 0.249 199 G HA3 0.507 4.468 3.960 0.002 0.000 0.249 199 G C 0.196 175.029 174.900 -0.111 0.000 1.216 199 G CA -0.518 44.565 45.100 -0.028 0.000 0.845 199 G HN 0.456 nan 8.290 nan 0.000 0.568 200 R N 1.977 122.382 120.500 -0.158 0.000 2.860 200 R HA 0.227 4.568 4.340 0.002 0.000 0.282 200 R C -2.425 173.674 176.300 -0.336 0.000 1.408 200 R CA -1.176 54.782 56.100 -0.237 0.000 1.636 200 R CB 1.176 31.399 30.300 -0.127 0.000 1.187 200 R HN 0.363 nan 8.270 nan 0.000 0.611 201 P HA 0.021 nan 4.420 nan 0.000 0.271 201 P C -0.574 176.492 177.300 -0.389 0.000 1.233 201 P CA -0.275 62.538 63.100 -0.479 0.000 0.789 201 P CB 0.806 32.147 31.700 -0.599 0.000 0.951 202 V N 2.359 122.172 119.914 -0.167 0.000 2.444 202 V HA 0.235 4.356 4.120 0.002 0.000 0.294 202 V C -0.315 175.804 176.094 0.042 0.000 1.022 202 V CA -0.596 61.684 62.300 -0.033 0.000 0.850 202 V CB 1.390 33.221 31.823 0.013 0.000 0.992 202 V HN 0.313 nan 8.190 nan 0.000 0.426 203 L N 3.721 125.008 121.223 0.106 0.000 2.289 203 L HA 0.546 4.888 4.340 0.002 0.000 0.285 203 L C 0.461 177.312 176.870 -0.032 0.000 1.049 203 L CA 0.530 55.388 54.840 0.030 0.000 0.804 203 L CB 1.689 43.784 42.059 0.061 0.000 1.195 203 L HN 0.698 nan 8.230 nan 0.000 0.428 204 S N 3.340 118.888 115.700 -0.252 0.000 2.442 204 S HA 0.685 5.156 4.470 0.002 0.000 0.297 204 S C -0.561 173.793 174.600 -0.409 0.000 1.131 204 S CA -0.408 57.492 58.200 -0.500 0.000 1.092 204 S CB 0.116 63.003 63.200 -0.523 0.000 0.998 204 S HN 0.237 nan 8.310 nan 0.000 0.478 205 F N 2.970 122.664 119.950 -0.426 0.000 2.450 205 F HA 0.653 5.182 4.527 0.002 0.000 0.328 205 F C 0.530 176.220 175.800 -0.184 0.000 1.068 205 F CA -1.006 56.852 58.000 -0.235 0.000 1.007 205 F CB 1.695 40.586 39.000 -0.183 0.000 1.251 205 F HN 0.457 nan 8.300 nan 0.000 0.492 206 I N -1.415 119.202 120.570 0.078 0.000 2.499 206 I HA 0.647 4.818 4.170 0.002 0.000 0.288 206 I C -0.920 175.251 176.117 0.091 0.000 1.048 206 I CA -1.235 60.094 61.300 0.049 0.000 1.062 206 I CB 0.261 38.261 38.000 0.001 0.000 1.238 206 I HN 0.671 nan 8.210 nan 0.000 0.426 207 c N 4.438 123.095 118.600 0.095 0.000 2.358 207 c HA 0.596 5.167 4.570 0.002 0.000 0.342 207 c C 0.873 175.008 174.090 0.074 0.000 1.234 207 c CA -0.360 56.031 56.329 0.103 0.000 1.969 207 c CB 0.839 43.425 42.510 0.127 0.000 2.346 207 c HN 0.987 nan 8.230 nan 0.000 0.525 208 N N 0.840 119.582 118.700 0.069 0.000 2.914 208 N HA 0.385 5.126 4.740 0.002 0.000 0.304 208 N C 0.545 176.085 175.510 0.049 0.000 1.727 208 N CA 1.000 54.080 53.050 0.050 0.000 0.986 208 N CB 0.240 38.752 38.487 0.042 0.000 1.297 208 N HN 1.115 nan 8.380 nan 0.000 0.490 209 G N 1.104 109.935 108.800 0.052 0.000 2.754 209 G HA2 -0.307 3.654 3.960 0.002 0.000 0.241 209 G HA3 -0.307 3.654 3.960 0.002 0.000 0.241 209 G C 0.552 175.482 174.900 0.051 0.000 1.281 209 G CA 0.299 45.424 45.100 0.043 0.000 0.971 209 G HN 0.570 nan 8.290 nan 0.000 0.569 210 S N 0.747 116.472 115.700 0.042 0.000 2.575 210 S HA 0.388 4.860 4.470 0.002 0.000 0.215 210 S C 0.967 175.613 174.600 0.076 0.000 0.966 210 S CA 0.556 58.781 58.200 0.042 0.000 0.911 210 S CB 0.219 63.429 63.200 0.016 0.000 0.780 210 S HN 0.635 nan 8.310 nan 0.000 0.514 211 R N 0.589 121.138 120.500 0.081 0.000 2.474 211 R HA 0.608 4.949 4.340 0.002 0.000 0.295 211 R C -1.270 175.104 176.300 0.123 0.000 0.980 211 R CA -0.413 55.745 56.100 0.098 0.000 0.934 211 R CB 1.376 31.721 30.300 0.074 0.000 1.101 211 R HN 0.255 nan 8.270 nan 0.000 0.469 212 c N 1.384 120.079 118.600 0.157 0.000 2.516 212 c HA 0.430 5.001 4.570 0.002 0.000 0.338 212 c C 0.179 174.458 174.090 0.314 0.000 1.132 212 c CA -1.003 55.455 56.329 0.214 0.000 1.310 212 c CB 1.234 43.862 42.510 0.197 0.000 1.898 212 c HN 0.891 nan 8.230 nan 0.000 0.452 213 S N 1.619 117.443 115.700 0.206 0.000 2.607 213 S HA 0.812 5.283 4.470 0.002 0.000 0.303 213 S C -0.477 174.025 174.600 -0.164 0.000 1.086 213 S CA -0.629 57.619 58.200 0.080 0.000 0.995 213 S CB 0.989 64.198 63.200 0.015 0.000 1.084 213 S HN 0.568 nan 8.310 nan 0.000 0.507 214 V N 1.457 121.090 119.914 -0.469 0.000 2.763 214 V HA 0.473 4.595 4.120 0.002 0.000 0.306 214 V C 1.026 176.910 176.094 -0.350 0.000 1.059 214 V CA 0.177 62.050 62.300 -0.712 0.000 1.138 214 V CB -0.197 31.238 31.823 -0.646 0.000 0.940 214 V HN 1.136 nan 8.190 nan 0.000 0.489 215 K N 2.728 122.937 120.400 -0.319 0.000 2.276 215 K HA 0.620 4.942 4.320 0.002 0.000 0.285 215 K C 0.605 177.112 176.600 -0.154 0.000 1.062 215 K CA -0.003 56.174 56.287 -0.184 0.000 0.918 215 K CB 0.690 33.097 32.500 -0.154 0.000 1.055 215 K HN 0.934 nan 8.250 nan 0.000 0.477 216 K N 0.666 120.999 120.400 -0.111 0.000 2.190 216 K HA 0.578 4.899 4.320 0.002 0.000 0.202 216 K C 1.082 177.644 176.600 -0.064 0.000 1.045 216 K CA 2.014 58.249 56.287 -0.087 0.000 0.976 216 K CB -0.209 32.247 32.500 -0.073 0.000 0.849 216 K HN 1.647 nan 8.250 nan 0.000 0.468 217 E N 0.000 120.168 120.200 -0.053 0.000 2.725 217 E HA 0.000 4.351 4.350 0.002 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440