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 2jeu_1_A DATA FIRST_RESID 3 DATA SEQUENCE TACERLHVAQ ETQMQLIEKS SDKLQDHILY WTAVRTENTL LYAARKKGVT DATA SEQUENCE VLGHCRVPHS VVCQERAKQA IEMQLSLQEL SKTEFGDEPW SLLDTSWDRY DATA SEQUENCE MSEPKRCFKK GARVVEVEFD GNASNTNWYT VYSNLYMRTE DGWQLAKAGA DATA SEQUENCE DGTGLYYCTM AGAGRIYYSR FGDEAARFST TGHYSVRDQD RVYAGVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.011 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 A N 0.710 123.534 122.820 0.007 0.000 1.902 4 A HA -0.082 4.238 4.320 0.000 0.000 0.217 4 A C 2.444 180.036 177.584 0.014 0.000 1.181 4 A CA 1.966 54.008 52.037 0.007 0.000 0.623 4 A CB -1.246 17.754 19.000 0.000 0.000 0.818 4 A HN 0.646 nan 8.150 nan 0.000 0.443 5 C N -0.705 118.604 119.300 0.015 0.000 2.453 5 C HA -0.058 4.402 4.460 0.000 0.000 0.277 5 C C 2.704 177.725 174.990 0.051 0.000 1.262 5 C CA 1.136 60.169 59.018 0.025 0.000 1.718 5 C CB -1.230 26.517 27.740 0.012 0.000 2.031 5 C HN 0.728 nan 8.230 nan 0.000 0.480 6 E N 0.388 120.616 120.200 0.047 0.000 2.049 6 E HA -0.249 4.101 4.350 0.000 0.000 0.198 6 E C 2.271 178.916 176.600 0.075 0.000 1.007 6 E CA 1.344 57.788 56.400 0.073 0.000 0.809 6 E CB -0.254 29.474 29.700 0.046 0.000 0.749 6 E HN 0.582 nan 8.360 nan 0.000 0.450 7 R N 0.228 120.751 120.500 0.038 0.000 2.120 7 R HA -0.119 4.221 4.340 0.000 0.000 0.234 7 R C 2.430 178.739 176.300 0.015 0.000 1.123 7 R CA 0.726 56.836 56.100 0.017 0.000 0.975 7 R CB -0.324 29.981 30.300 0.007 0.000 0.866 7 R HN 0.115 nan 8.270 nan 0.000 0.446 8 L N 0.242 121.486 121.223 0.035 0.000 2.017 8 L HA -0.201 4.139 4.340 0.000 0.000 0.208 8 L C 2.281 179.188 176.870 0.062 0.000 1.073 8 L CA 2.076 56.937 54.840 0.035 0.000 0.745 8 L CB -0.750 41.332 42.059 0.039 0.000 0.894 8 L HN 0.167 nan 8.230 nan 0.000 0.432 9 H N -1.154 117.908 119.070 -0.012 0.000 2.352 9 H HA -0.144 4.412 4.556 0.000 0.000 0.299 9 H C 2.059 177.377 175.328 -0.016 0.000 1.097 9 H CA 2.243 58.284 56.048 -0.011 0.000 1.311 9 H CB -0.442 29.316 29.762 -0.006 0.000 1.377 9 H HN 0.200 nan 8.280 nan 0.000 0.504 10 V N 0.783 120.614 119.914 -0.139 0.000 2.295 10 V HA -0.268 3.852 4.120 0.000 0.000 0.246 10 V C 2.813 178.817 176.094 -0.151 0.000 1.049 10 V CA 1.724 63.909 62.300 -0.191 0.000 1.024 10 V CB -1.427 30.341 31.823 -0.091 0.000 0.648 10 V HN 0.693 nan 8.190 nan 0.000 0.447 11 A N -0.493 122.270 122.820 -0.096 0.000 1.865 11 A HA -0.327 3.993 4.320 0.000 0.000 0.217 11 A C 2.185 179.701 177.584 -0.114 0.000 1.191 11 A CA 2.269 54.248 52.037 -0.097 0.000 0.623 11 A CB -0.592 18.364 19.000 -0.072 0.000 0.826 11 A HN 0.642 nan 8.150 nan 0.000 0.444 12 Q N -1.366 118.382 119.800 -0.086 0.000 2.084 12 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 12 Q C 2.121 178.072 176.000 -0.081 0.000 0.978 12 Q CA 1.557 57.322 55.803 -0.063 0.000 0.844 12 Q CB -0.160 28.581 28.738 0.004 0.000 0.898 12 Q HN 0.723 nan 8.270 nan 0.000 0.426 13 E N 0.253 120.361 120.200 -0.155 0.000 2.106 13 E HA -0.121 4.229 4.350 0.000 0.000 0.192 13 E C 1.843 178.379 176.600 -0.108 0.000 0.984 13 E CA 1.543 57.843 56.400 -0.167 0.000 0.806 13 E CB -0.080 29.403 29.700 -0.362 0.000 0.750 13 E HN 0.222 nan 8.360 nan 0.000 0.458 14 T N 0.611 115.097 114.554 -0.113 0.000 2.684 14 T HA -0.202 4.148 4.350 0.000 0.000 0.267 14 T C 1.760 176.440 174.700 -0.034 0.000 1.036 14 T CA 1.631 63.687 62.100 -0.074 0.000 1.148 14 T CB -0.248 68.569 68.868 -0.085 0.000 0.863 14 T HN 0.261 nan 8.240 nan 0.000 0.436 15 Q N 0.294 120.056 119.800 -0.063 0.000 1.975 15 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 15 Q C 2.422 178.463 176.000 0.069 0.000 0.990 15 Q CA 1.440 57.240 55.803 -0.005 0.000 0.845 15 Q CB -0.292 28.369 28.738 -0.127 0.000 0.913 15 Q HN 0.412 nan 8.270 nan 0.000 0.420 16 M N 0.256 119.867 119.600 0.018 0.000 2.144 16 M HA -0.300 4.180 4.480 0.000 0.000 0.260 16 M C 2.083 178.395 176.300 0.019 0.000 1.067 16 M CA 1.646 56.959 55.300 0.022 0.000 1.095 16 M CB 0.029 32.635 32.600 0.011 0.000 1.365 16 M HN 0.246 nan 8.290 nan 0.000 0.406 17 Q N -0.121 119.685 119.800 0.009 0.000 2.062 17 Q HA -0.082 4.258 4.340 0.000 0.000 0.196 17 Q C 1.946 177.953 176.000 0.012 0.000 0.967 17 Q CA 1.207 57.012 55.803 0.003 0.000 0.832 17 Q CB 0.005 28.735 28.738 -0.012 0.000 0.899 17 Q HN 0.510 nan 8.270 nan 0.000 0.442 18 L N 0.231 121.472 121.223 0.031 0.000 2.046 18 L HA -0.215 4.125 4.340 0.000 0.000 0.208 18 L C 2.185 179.059 176.870 0.007 0.000 1.077 18 L CA 0.983 55.845 54.840 0.036 0.000 0.747 18 L CB -0.325 41.792 42.059 0.097 0.000 0.896 18 L HN 0.325 nan 8.230 nan 0.000 0.432 19 I N -0.366 120.204 120.570 0.001 0.000 2.264 19 I HA -0.300 3.870 4.170 0.000 0.000 0.248 19 I C 2.231 178.334 176.117 -0.023 0.000 1.111 19 I CA 1.378 62.649 61.300 -0.048 0.000 1.382 19 I CB -0.262 37.724 38.000 -0.024 0.000 1.060 19 I HN 0.273 nan 8.210 nan 0.000 0.418 20 E N 0.388 120.585 120.200 -0.004 0.000 2.274 20 E HA -0.199 4.151 4.350 0.000 0.000 0.194 20 E C 2.073 178.674 176.600 0.000 0.000 0.996 20 E CA 0.559 56.959 56.400 -0.001 0.000 0.840 20 E CB 0.069 29.771 29.700 0.003 0.000 0.772 20 E HN 0.351 nan 8.360 nan 0.000 0.491 21 K N 0.369 120.770 120.400 0.002 0.000 2.031 21 K HA -0.022 4.298 4.320 0.000 0.000 0.205 21 K C 0.240 176.848 176.600 0.013 0.000 1.049 21 K CA 0.868 57.158 56.287 0.004 0.000 0.939 21 K CB 0.189 32.690 32.500 0.001 0.000 0.717 21 K HN -0.132 nan 8.250 nan 0.000 0.438 22 S N 0.612 116.326 115.700 0.023 0.000 3.625 22 S HA -0.136 4.334 4.470 0.000 0.000 0.426 22 S C -0.331 174.314 174.600 0.074 0.000 0.884 22 S CA 0.446 58.674 58.200 0.047 0.000 1.322 22 S CB -1.216 61.998 63.200 0.024 0.000 0.905 22 S HN 0.531 nan 8.310 nan 0.000 0.586 23 S N -0.127 115.637 115.700 0.106 0.000 2.603 23 S HA 0.309 4.779 4.470 0.000 0.000 0.268 23 S C 0.900 175.551 174.600 0.085 0.000 1.317 23 S CA -0.491 57.722 58.200 0.023 0.000 1.012 23 S CB 0.691 63.810 63.200 -0.135 0.000 0.926 23 S HN 0.445 nan 8.310 nan 0.000 0.539 24 D N 1.398 121.814 120.400 0.028 0.000 2.355 24 D HA 0.152 4.792 4.640 0.000 0.000 0.206 24 D C -0.086 176.237 176.300 0.040 0.000 1.010 24 D CA 0.543 54.584 54.000 0.068 0.000 0.875 24 D CB 0.204 41.025 40.800 0.034 0.000 0.966 24 D HN 0.488 nan 8.370 nan 0.000 0.512 25 K N 1.106 121.459 120.400 -0.079 0.000 2.339 25 K HA 0.082 4.402 4.320 0.000 0.000 0.286 25 K C 0.874 177.343 176.600 -0.219 0.000 1.050 25 K CA -0.330 55.897 56.287 -0.101 0.000 0.956 25 K CB 1.835 34.269 32.500 -0.109 0.000 0.990 25 K HN -0.087 nan 8.250 nan 0.000 0.475 26 L N 4.412 125.582 121.223 -0.088 0.000 2.265 26 L HA -0.195 4.145 4.340 0.000 0.000 0.215 26 L C 1.883 178.644 176.870 -0.182 0.000 1.117 26 L CA 1.742 56.489 54.840 -0.155 0.000 0.782 26 L CB -0.264 41.650 42.059 -0.242 0.000 0.914 26 L HN 0.642 nan 8.230 nan 0.000 0.441 27 Q N -0.820 118.890 119.800 -0.150 0.000 2.096 27 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 27 Q C 1.626 177.557 176.000 -0.115 0.000 0.982 27 Q CA 1.816 57.551 55.803 -0.114 0.000 0.850 27 Q CB -0.258 28.428 28.738 -0.087 0.000 0.901 27 Q HN 0.503 nan 8.270 nan 0.000 0.422 28 D N -0.442 119.838 120.400 -0.199 0.000 2.178 28 D HA -0.113 4.527 4.640 0.000 0.000 0.202 28 D C 1.722 177.969 176.300 -0.088 0.000 0.974 28 D CA 1.002 54.890 54.000 -0.187 0.000 0.841 28 D CB -0.079 40.553 40.800 -0.279 0.000 0.953 28 D HN 0.360 nan 8.370 nan 0.000 0.478 29 H N -0.045 119.035 119.070 0.017 0.000 2.482 29 H HA 0.142 4.698 4.556 0.000 0.000 0.286 29 H C 2.347 177.789 175.328 0.190 0.000 1.017 29 H CA 0.172 56.266 56.048 0.076 0.000 1.322 29 H CB -0.058 29.724 29.762 0.035 0.000 1.426 29 H HN 0.195 nan 8.280 nan 0.000 0.546 30 I N 0.342 121.008 120.570 0.159 0.000 2.226 30 I HA -0.250 3.920 4.170 0.000 0.000 0.245 30 I C 2.396 178.591 176.117 0.130 0.000 1.100 30 I CA 0.789 62.161 61.300 0.120 0.000 1.374 30 I CB -0.119 37.878 38.000 -0.005 0.000 1.057 30 I HN 0.106 nan 8.210 nan 0.000 0.413 31 L N 0.073 121.343 121.223 0.079 0.000 2.056 31 L HA -0.253 4.087 4.340 0.000 0.000 0.207 31 L C 2.458 179.356 176.870 0.047 0.000 1.078 31 L CA 1.801 56.667 54.840 0.043 0.000 0.749 31 L CB -0.921 41.145 42.059 0.011 0.000 0.901 31 L HN 0.257 nan 8.230 nan 0.000 0.433 32 Y N -1.060 119.209 120.300 -0.052 0.000 2.097 32 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 32 Y C 2.035 177.791 175.900 -0.240 0.000 1.152 32 Y CA 2.197 60.186 58.100 -0.185 0.000 1.136 32 Y CB -0.763 37.533 38.460 -0.274 0.000 0.975 32 Y HN 0.239 nan 8.280 nan 0.000 0.498 33 W N 0.056 121.361 121.300 0.007 0.000 2.436 33 W HA -0.106 4.554 4.660 0.000 0.000 0.284 33 W C 2.507 178.951 176.519 -0.126 0.000 1.225 33 W CA 1.581 58.869 57.345 -0.096 0.000 1.271 33 W CB -0.657 28.828 29.460 0.041 0.000 1.114 33 W HN -0.062 nan 8.180 nan 0.000 0.559 34 T N 0.353 114.969 114.554 0.104 0.000 2.684 34 T HA -0.254 4.096 4.350 0.000 0.000 0.267 34 T C 2.016 176.690 174.700 -0.043 0.000 1.036 34 T CA 1.883 64.001 62.100 0.029 0.000 1.148 34 T CB -0.798 68.079 68.868 0.016 0.000 0.863 34 T HN 0.204 nan 8.240 nan 0.000 0.436 35 A N 0.966 123.716 122.820 -0.117 0.000 1.877 35 A HA -0.062 4.258 4.320 0.000 0.000 0.216 35 A C 2.612 180.076 177.584 -0.200 0.000 1.186 35 A CA 1.474 53.412 52.037 -0.166 0.000 0.620 35 A CB -1.072 17.801 19.000 -0.212 0.000 0.822 35 A HN 0.355 nan 8.150 nan 0.000 0.443 36 V N 0.191 119.918 119.914 -0.311 0.000 2.343 36 V HA -0.272 3.848 4.120 0.000 0.000 0.247 36 V C 2.667 178.711 176.094 -0.083 0.000 1.051 36 V CA 2.343 64.492 62.300 -0.251 0.000 1.036 36 V CB -0.851 30.770 31.823 -0.335 0.000 0.654 36 V HN 0.715 nan 8.190 nan 0.000 0.451 37 R N -0.082 120.403 120.500 -0.025 0.000 2.081 37 R HA -0.172 4.168 4.340 0.000 0.000 0.235 37 R C 2.315 178.602 176.300 -0.022 0.000 1.131 37 R CA 2.188 58.285 56.100 -0.005 0.000 0.960 37 R CB -0.532 29.778 30.300 0.017 0.000 0.856 37 R HN 0.535 nan 8.270 nan 0.000 0.436 38 T N 0.744 115.279 114.554 -0.032 0.000 2.674 38 T HA -0.195 4.155 4.350 0.000 0.000 0.265 38 T C 1.578 176.265 174.700 -0.022 0.000 1.039 38 T CA 1.640 63.724 62.100 -0.026 0.000 1.150 38 T CB -0.290 68.558 68.868 -0.034 0.000 0.864 38 T HN 0.461 nan 8.240 nan 0.000 0.427 39 E N 1.116 121.291 120.200 -0.041 0.000 2.049 39 E HA -0.212 4.138 4.350 0.000 0.000 0.198 39 E C 2.074 178.669 176.600 -0.008 0.000 1.007 39 E CA 1.253 57.634 56.400 -0.031 0.000 0.809 39 E CB -0.080 29.587 29.700 -0.056 0.000 0.749 39 E HN 0.365 nan 8.360 nan 0.000 0.450 40 N N -0.440 118.253 118.700 -0.012 0.000 2.331 40 N HA -0.070 4.670 4.740 0.000 0.000 0.180 40 N C 1.713 177.251 175.510 0.046 0.000 1.019 40 N CA 1.359 54.416 53.050 0.011 0.000 0.881 40 N CB -0.097 38.383 38.487 -0.010 0.000 0.972 40 N HN 0.192 nan 8.380 nan 0.000 0.435 41 T N 1.619 116.191 114.554 0.030 0.000 2.770 41 T HA -0.006 4.344 4.350 0.000 0.000 0.263 41 T C 2.066 176.829 174.700 0.106 0.000 1.039 41 T CA 0.463 62.600 62.100 0.062 0.000 1.142 41 T CB -0.100 68.780 68.868 0.020 0.000 0.868 41 T HN -0.012 nan 8.240 nan 0.000 0.435 42 L N 0.908 122.164 121.223 0.055 0.000 2.012 42 L HA 0.001 4.342 4.340 0.000 0.000 0.210 42 L C 2.369 179.263 176.870 0.041 0.000 1.073 42 L CA 1.494 56.359 54.840 0.041 0.000 0.748 42 L CB -0.921 41.150 42.059 0.019 0.000 0.891 42 L HN 0.249 nan 8.230 nan 0.000 0.431 43 L N -2.389 118.860 121.223 0.044 0.000 2.083 43 L HA -0.278 4.062 4.340 0.000 0.000 0.209 43 L C 2.513 179.408 176.870 0.042 0.000 1.083 43 L CA 1.237 56.096 54.840 0.032 0.000 0.752 43 L CB -0.699 41.379 42.059 0.032 0.000 0.899 43 L HN 0.286 nan 8.230 nan 0.000 0.433 44 Y N 0.775 121.056 120.300 -0.030 0.000 2.145 44 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 44 Y C 2.498 178.375 175.900 -0.038 0.000 1.145 44 Y CA 1.388 59.467 58.100 -0.035 0.000 1.148 44 Y CB -0.285 38.159 38.460 -0.027 0.000 0.981 44 Y HN 0.091 nan 8.280 nan 0.000 0.507 45 A N 0.436 123.253 122.820 -0.004 0.000 1.972 45 A HA -0.095 4.225 4.320 0.000 0.000 0.219 45 A C 2.390 179.897 177.584 -0.129 0.000 1.169 45 A CA 1.767 53.757 52.037 -0.078 0.000 0.635 45 A CB -1.428 17.587 19.000 0.025 0.000 0.810 45 A HN 0.619 nan 8.150 nan 0.000 0.446 46 A N -0.490 122.274 122.820 -0.093 0.000 1.898 46 A HA -0.120 4.200 4.320 0.000 0.000 0.216 46 A C 2.213 179.716 177.584 -0.135 0.000 1.181 46 A CA 1.319 53.302 52.037 -0.090 0.000 0.620 46 A CB -0.411 18.555 19.000 -0.057 0.000 0.819 46 A HN 0.369 nan 8.150 nan 0.000 0.442 47 R N -0.035 120.354 120.500 -0.184 0.000 2.096 47 R HA -0.038 4.302 4.340 0.000 0.000 0.235 47 R C 1.087 177.232 176.300 -0.257 0.000 1.127 47 R CA 1.017 56.983 56.100 -0.224 0.000 0.968 47 R CB -0.399 29.740 30.300 -0.268 0.000 0.861 47 R HN 0.292 nan 8.270 nan 0.000 0.440 48 K N 1.015 121.213 120.400 -0.337 0.000 2.551 48 K HA 0.003 4.323 4.320 0.000 0.000 0.192 48 K C 0.938 177.435 176.600 -0.172 0.000 1.027 48 K CA 0.550 56.661 56.287 -0.292 0.000 1.059 48 K CB 0.206 32.467 32.500 -0.399 0.000 0.831 48 K HN 0.218 nan 8.250 nan 0.000 0.508 49 K N -0.923 119.392 120.400 -0.143 0.000 2.402 49 K HA 0.136 4.456 4.320 0.000 0.000 0.204 49 K C 0.528 177.076 176.600 -0.087 0.000 1.056 49 K CA 0.370 56.599 56.287 -0.096 0.000 1.069 49 K CB 1.097 33.550 32.500 -0.078 0.000 0.888 49 K HN 0.147 nan 8.250 nan 0.000 0.546 50 G N 1.707 110.444 108.800 -0.104 0.000 2.143 50 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 50 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 50 G C 0.114 174.967 174.900 -0.079 0.000 0.991 50 G CA -0.050 44.996 45.100 -0.089 0.000 0.689 50 G HN 0.113 nan 8.290 nan 0.000 0.522 51 V N 1.735 121.599 119.914 -0.085 0.000 2.439 51 V HA 0.400 4.520 4.120 0.000 0.000 0.271 51 V C 1.741 177.792 176.094 -0.073 0.000 1.040 51 V CA 1.107 63.363 62.300 -0.073 0.000 1.002 51 V CB 0.839 32.621 31.823 -0.068 0.000 1.000 51 V HN 0.700 nan 8.190 nan 0.000 0.477 52 T N 1.733 116.250 114.554 -0.062 0.000 3.023 52 T HA 0.208 4.558 4.350 0.000 0.000 0.249 52 T C 0.307 174.980 174.700 -0.045 0.000 1.050 52 T CA 0.024 62.094 62.100 -0.051 0.000 1.088 52 T CB 0.423 69.267 68.868 -0.040 0.000 0.946 52 T HN 0.304 nan 8.240 nan 0.000 0.480 53 V N 2.130 122.009 119.914 -0.058 0.000 2.577 53 V HA 0.644 4.764 4.120 0.000 0.000 0.303 53 V C -1.275 174.772 176.094 -0.078 0.000 1.042 53 V CA -1.044 61.217 62.300 -0.066 0.000 0.872 53 V CB 1.900 33.668 31.823 -0.092 0.000 0.998 53 V HN 0.309 nan 8.190 nan 0.000 0.423 54 L N 4.009 125.198 121.223 -0.057 0.000 2.334 54 L HA 0.970 5.310 4.340 0.000 0.000 0.273 54 L C 0.966 177.813 176.870 -0.038 0.000 1.013 54 L CA 1.580 56.391 54.840 -0.049 0.000 0.816 54 L CB 1.375 43.418 42.059 -0.027 0.000 1.278 54 L HN 0.908 nan 8.230 nan 0.000 0.431 55 G N 2.702 111.484 108.800 -0.031 0.000 2.686 55 G HA2 -0.389 3.571 3.960 0.000 0.000 0.329 55 G HA3 -0.389 3.571 3.960 0.000 0.000 0.329 55 G C 0.353 175.260 174.900 0.012 0.000 1.187 55 G CA 0.990 46.106 45.100 0.027 0.000 0.965 55 G HN 0.796 nan 8.290 nan 0.000 0.549 56 H N -0.169 118.892 119.070 -0.015 0.000 2.767 56 H HA 0.471 5.027 4.556 0.000 0.000 0.235 56 H C -0.425 174.899 175.328 -0.007 0.000 1.256 56 H CA -0.070 55.971 56.048 -0.011 0.000 0.957 56 H CB 0.288 30.043 29.762 -0.012 0.000 2.117 56 H HN 0.648 nan 8.280 nan 0.000 0.602 57 C N 1.429 120.758 119.300 0.049 0.000 2.301 57 C HA 0.498 4.958 4.460 0.000 0.000 0.323 57 C C 0.396 175.390 174.990 0.008 0.000 1.265 57 C CA -1.473 57.565 59.018 0.034 0.000 1.503 57 C CB 0.115 27.874 27.740 0.031 0.000 2.195 57 C HN 0.489 nan 8.230 nan 0.000 0.477 58 R N 1.531 122.038 120.500 0.011 0.000 2.566 58 R HA 0.277 4.617 4.340 0.000 0.000 0.273 58 R C -0.243 176.060 176.300 0.005 0.000 0.981 58 R CA 0.185 56.288 56.100 0.004 0.000 1.091 58 R CB -0.035 30.273 30.300 0.014 0.000 0.924 58 R HN 0.620 nan 8.270 nan 0.000 0.411 59 V N 6.407 126.318 119.914 -0.005 0.000 2.432 59 V HA 0.236 4.356 4.120 0.000 0.000 0.275 59 V C -1.763 174.336 176.094 0.009 0.000 1.043 59 V CA -1.897 60.400 62.300 -0.005 0.000 0.925 59 V CB 1.253 33.060 31.823 -0.027 0.000 0.985 59 V HN 0.686 nan 8.190 nan 0.000 0.466 60 P HA 0.070 nan 4.420 nan 0.000 0.268 60 P C -0.179 177.162 177.300 0.069 0.000 1.208 60 P CA -0.144 62.990 63.100 0.057 0.000 0.777 60 P CB 0.232 31.968 31.700 0.059 0.000 0.875 61 H N 0.657 119.736 119.070 0.016 0.000 3.038 61 H HA -0.037 4.519 4.556 0.000 0.000 0.338 61 H C 1.430 176.784 175.328 0.043 0.000 1.041 61 H CA 1.219 57.278 56.048 0.019 0.000 1.394 61 H CB 0.663 30.437 29.762 0.020 0.000 1.357 61 H HN 0.384 nan 8.280 nan 0.000 0.600 62 S N 2.619 118.186 115.700 -0.220 0.000 2.387 62 S HA -0.229 4.241 4.470 0.000 0.000 0.230 62 S C 2.194 176.957 174.600 0.273 0.000 1.035 62 S CA 1.264 59.478 58.200 0.023 0.000 1.014 62 S CB -0.674 62.429 63.200 -0.162 0.000 0.836 62 S HN 0.477 nan 8.310 nan 0.000 0.466 63 V N 1.243 121.384 119.914 0.379 0.000 2.515 63 V HA -0.079 4.041 4.120 0.000 0.000 0.250 63 V C 2.350 178.539 176.094 0.159 0.000 1.058 63 V CA 1.581 64.041 62.300 0.267 0.000 1.064 63 V CB -0.343 31.619 31.823 0.231 0.000 0.675 63 V HN 0.517 nan 8.190 nan 0.000 0.461 64 V N -0.994 119.020 119.914 0.168 0.000 2.323 64 V HA -0.231 3.889 4.120 0.000 0.000 0.244 64 V C 2.560 178.694 176.094 0.067 0.000 1.041 64 V CA 2.100 64.455 62.300 0.092 0.000 1.025 64 V CB -0.772 31.106 31.823 0.091 0.000 0.656 64 V HN 0.680 nan 8.190 nan 0.000 0.451 65 C N -0.400 118.964 119.300 0.107 0.000 2.413 65 C HA -0.229 4.231 4.460 0.000 0.000 0.276 65 C C 2.820 177.828 174.990 0.030 0.000 1.236 65 C CA 1.549 60.624 59.018 0.095 0.000 1.735 65 C CB -1.046 26.803 27.740 0.182 0.000 2.031 65 C HN 0.661 nan 8.230 nan 0.000 0.474 66 Q N 0.701 120.515 119.800 0.023 0.000 2.030 66 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 66 Q C 2.250 178.167 176.000 -0.139 0.000 0.986 66 Q CA 1.607 57.296 55.803 -0.190 0.000 0.843 66 Q CB -0.134 28.491 28.738 -0.188 0.000 0.904 66 Q HN 0.546 nan 8.270 nan 0.000 0.420 67 E N 0.423 120.578 120.200 -0.075 0.000 2.077 67 E HA -0.175 4.175 4.350 0.000 0.000 0.193 67 E C 2.061 178.567 176.600 -0.157 0.000 0.989 67 E CA 1.167 57.507 56.400 -0.100 0.000 0.800 67 E CB -0.072 29.590 29.700 -0.064 0.000 0.746 67 E HN 0.366 nan 8.360 nan 0.000 0.452 68 R N 0.240 120.668 120.500 -0.120 0.000 2.092 68 R HA -0.024 4.316 4.340 0.000 0.000 0.231 68 R C 2.334 178.567 176.300 -0.112 0.000 1.119 68 R CA 1.084 57.108 56.100 -0.128 0.000 0.970 68 R CB -0.265 29.999 30.300 -0.060 0.000 0.864 68 R HN 0.090 nan 8.270 nan 0.000 0.440 69 A N 1.650 124.409 122.820 -0.102 0.000 1.858 69 A HA -0.190 4.130 4.320 0.000 0.000 0.216 69 A C 1.909 179.423 177.584 -0.116 0.000 1.190 69 A CA 1.351 53.330 52.037 -0.097 0.000 0.617 69 A CB -0.317 18.607 19.000 -0.128 0.000 0.827 69 A HN 0.164 nan 8.150 nan 0.000 0.443 70 K N -0.615 119.698 120.400 -0.145 0.000 2.044 70 K HA -0.240 4.080 4.320 0.000 0.000 0.210 70 K C 2.401 178.898 176.600 -0.172 0.000 1.049 70 K CA 1.963 58.171 56.287 -0.133 0.000 0.927 70 K CB -0.262 32.167 32.500 -0.118 0.000 0.713 70 K HN 0.627 nan 8.250 nan 0.000 0.443 71 Q N -0.204 119.408 119.800 -0.313 0.000 2.061 71 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 71 Q C 2.166 177.932 176.000 -0.389 0.000 0.984 71 Q CA 1.600 57.039 55.803 -0.607 0.000 0.846 71 Q CB -0.191 27.913 28.738 -1.057 0.000 0.902 71 Q HN 0.359 nan 8.270 nan 0.000 0.421 72 A N 0.604 123.320 122.820 -0.174 0.000 1.972 72 A HA -0.156 4.164 4.320 0.000 0.000 0.219 72 A C 1.993 179.553 177.584 -0.041 0.000 1.169 72 A CA 1.011 53.065 52.037 0.028 0.000 0.635 72 A CB -0.563 18.567 19.000 0.217 0.000 0.810 72 A HN 0.307 nan 8.150 nan 0.000 0.446 73 I N -0.725 119.807 120.570 -0.065 0.000 2.179 73 I HA -0.256 3.914 4.170 0.000 0.000 0.242 73 I C 2.547 178.630 176.117 -0.057 0.000 1.088 73 I CA 1.845 63.118 61.300 -0.044 0.000 1.357 73 I CB -0.268 37.707 38.000 -0.042 0.000 1.051 73 I HN 0.526 nan 8.210 nan 0.000 0.409 74 E N 0.711 120.868 120.200 -0.072 0.000 2.072 74 E HA -0.236 4.114 4.350 0.000 0.000 0.191 74 E C 2.359 178.861 176.600 -0.163 0.000 0.985 74 E CA 1.203 57.575 56.400 -0.047 0.000 0.801 74 E CB 0.116 29.849 29.700 0.056 0.000 0.750 74 E HN 0.236 nan 8.360 nan 0.000 0.452 75 M N 0.750 120.149 119.600 -0.335 0.000 2.086 75 M HA -0.182 4.298 4.480 0.000 0.000 0.261 75 M C 2.337 178.445 176.300 -0.320 0.000 1.067 75 M CA 1.603 56.560 55.300 -0.571 0.000 1.116 75 M CB -1.238 30.529 32.600 -1.387 0.000 1.348 75 M HN 0.274 nan 8.290 nan 0.000 0.407 76 Q N 0.455 120.159 119.800 -0.159 0.000 1.993 76 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 76 Q C 2.120 178.091 176.000 -0.048 0.000 0.984 76 Q CA 1.463 57.254 55.803 -0.020 0.000 0.837 76 Q CB -0.081 28.683 28.738 0.042 0.000 0.902 76 Q HN 0.485 nan 8.270 nan 0.000 0.423 77 L N 0.231 121.437 121.223 -0.027 0.000 2.046 77 L HA -0.156 4.184 4.340 0.000 0.000 0.208 77 L C 2.640 179.523 176.870 0.022 0.000 1.077 77 L CA 1.092 55.935 54.840 0.006 0.000 0.747 77 L CB -0.679 41.401 42.059 0.035 0.000 0.896 77 L HN 0.206 nan 8.230 nan 0.000 0.432 78 S N 0.524 116.253 115.700 0.048 0.000 2.365 78 S HA -0.181 4.289 4.470 0.000 0.000 0.225 78 S C 1.998 176.452 174.600 -0.242 0.000 1.039 78 S CA 1.500 59.781 58.200 0.136 0.000 1.033 78 S CB -0.353 63.011 63.200 0.273 0.000 0.887 78 S HN 0.304 nan 8.310 nan 0.000 0.447 79 L N 0.924 121.944 121.223 -0.338 0.000 2.156 79 L HA -0.071 4.269 4.340 0.000 0.000 0.208 79 L C 2.648 179.281 176.870 -0.394 0.000 1.095 79 L CA 0.901 55.405 54.840 -0.560 0.000 0.770 79 L CB -0.444 41.332 42.059 -0.472 0.000 0.914 79 L HN 0.332 nan 8.230 nan 0.000 0.439 80 Q N -0.072 119.598 119.800 -0.216 0.000 2.119 80 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 80 Q C 2.017 177.936 176.000 -0.134 0.000 0.972 80 Q CA 1.304 57.022 55.803 -0.141 0.000 0.847 80 Q CB 0.021 28.720 28.738 -0.065 0.000 0.903 80 Q HN 0.537 nan 8.270 nan 0.000 0.433 81 E N 0.119 120.248 120.200 -0.119 0.000 2.106 81 E HA -0.159 4.191 4.350 0.000 0.000 0.192 81 E C 1.868 178.317 176.600 -0.250 0.000 0.984 81 E CA 0.434 56.804 56.400 -0.049 0.000 0.806 81 E CB 0.102 29.944 29.700 0.236 0.000 0.750 81 E HN 0.174 nan 8.360 nan 0.000 0.458 82 L N 1.158 122.042 121.223 -0.565 0.000 2.027 82 L HA -0.145 4.195 4.340 0.000 0.000 0.206 82 L C 2.516 179.186 176.870 -0.333 0.000 1.074 82 L CA 2.055 56.508 54.840 -0.645 0.000 0.745 82 L CB -1.228 40.229 42.059 -1.004 0.000 0.898 82 L HN 0.126 nan 8.230 nan 0.000 0.433 83 S N -0.941 114.571 115.700 -0.312 0.000 2.440 83 S HA -0.216 4.254 4.470 0.000 0.000 0.238 83 S C 1.706 176.241 174.600 -0.108 0.000 1.010 83 S CA 0.983 59.066 58.200 -0.194 0.000 0.972 83 S CB -0.433 62.661 63.200 -0.177 0.000 0.774 83 S HN 0.455 nan 8.310 nan 0.000 0.501 84 K N 1.726 122.071 120.400 -0.091 0.000 2.459 84 K HA 0.075 4.395 4.320 0.000 0.000 0.193 84 K C 1.079 177.660 176.600 -0.032 0.000 1.030 84 K CA 0.822 57.083 56.287 -0.043 0.000 1.026 84 K CB 0.013 32.504 32.500 -0.014 0.000 0.809 84 K HN 0.694 nan 8.250 nan 0.000 0.504 85 T N -2.592 111.936 114.554 -0.043 0.000 2.910 85 T HA 0.195 4.545 4.350 0.000 0.000 0.279 85 T C 1.051 175.649 174.700 -0.169 0.000 0.989 85 T CA -0.792 61.262 62.100 -0.076 0.000 0.968 85 T CB 1.574 70.448 68.868 0.009 0.000 1.135 85 T HN -0.041 nan 8.240 nan 0.000 0.562 86 E N -0.197 119.779 120.200 -0.372 0.000 2.153 86 E HA -0.063 4.287 4.350 0.000 0.000 0.194 86 E C 1.431 177.888 176.600 -0.239 0.000 0.988 86 E CA 1.235 57.420 56.400 -0.359 0.000 0.811 86 E CB -0.373 29.062 29.700 -0.440 0.000 0.746 86 E HN 0.746 nan 8.360 nan 0.000 0.466 87 F N -0.258 119.785 119.950 0.155 0.000 2.502 87 F HA 0.058 4.585 4.527 0.000 0.000 0.298 87 F C 2.325 178.274 175.800 0.248 0.000 1.111 87 F CA 0.348 58.483 58.000 0.224 0.000 1.445 87 F CB -0.302 38.906 39.000 0.347 0.000 1.081 87 F HN 0.006 nan 8.300 nan 0.000 0.558 88 G N -0.051 108.874 108.800 0.209 0.000 2.586 88 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 88 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 88 G C 1.031 176.010 174.900 0.132 0.000 1.128 88 G CA 0.796 45.956 45.100 0.100 0.000 0.774 88 G HN 0.256 nan 8.290 nan 0.000 0.543 89 D N 0.232 120.713 120.400 0.134 0.000 2.327 89 D HA 0.061 4.701 4.640 0.000 0.000 0.205 89 D C 1.128 177.489 176.300 0.103 0.000 0.989 89 D CA 0.090 54.143 54.000 0.088 0.000 0.873 89 D CB 0.176 41.002 40.800 0.044 0.000 0.955 89 D HN 0.408 nan 8.370 nan 0.000 0.515 90 E N 2.009 122.287 120.200 0.131 0.000 2.422 90 E HA 0.086 4.436 4.350 0.000 0.000 0.260 90 E C -2.195 174.369 176.600 -0.060 0.000 1.108 90 E CA -1.180 55.211 56.400 -0.015 0.000 0.943 90 E CB 0.217 29.824 29.700 -0.154 0.000 0.961 90 E HN 0.048 nan 8.360 nan 0.000 0.443 91 P HA -0.015 nan 4.420 nan 0.000 0.271 91 P C -1.338 175.812 177.300 -0.250 0.000 1.226 91 P CA 0.341 63.380 63.100 -0.102 0.000 0.765 91 P CB 0.189 31.837 31.700 -0.087 0.000 0.835 92 W N 2.076 123.380 121.300 0.006 0.000 2.600 92 W HA 0.354 5.014 4.660 0.000 0.000 0.325 92 W C 0.506 177.124 176.519 0.165 0.000 1.034 92 W CA -0.254 57.109 57.345 0.030 0.000 1.226 92 W CB 1.883 31.351 29.460 0.014 0.000 1.379 92 W HN 0.312 nan 8.180 nan 0.000 0.466 93 S N 1.909 117.767 115.700 0.262 0.000 2.722 93 S HA 0.441 4.911 4.470 0.000 0.000 0.292 93 S C 0.657 175.103 174.600 -0.257 0.000 1.135 93 S CA -0.704 57.572 58.200 0.127 0.000 1.003 93 S CB 1.097 64.330 63.200 0.056 0.000 1.067 93 S HN 0.578 nan 8.310 nan 0.000 0.546 94 L N 0.202 121.210 121.223 -0.358 0.000 2.127 94 L HA -0.086 4.254 4.340 0.000 0.000 0.211 94 L C 2.228 178.986 176.870 -0.185 0.000 1.089 94 L CA 0.854 55.420 54.840 -0.456 0.000 0.757 94 L CB -0.505 41.376 42.059 -0.296 0.000 0.899 94 L HN 0.638 nan 8.230 nan 0.000 0.434 95 L N -0.576 120.608 121.223 -0.066 0.000 2.095 95 L HA -0.125 4.215 4.340 0.000 0.000 0.204 95 L C 2.033 178.951 176.870 0.080 0.000 1.080 95 L CA 1.652 56.507 54.840 0.026 0.000 0.759 95 L CB -0.609 41.475 42.059 0.042 0.000 0.914 95 L HN 0.189 nan 8.230 nan 0.000 0.439 96 D N -1.173 119.283 120.400 0.093 0.000 2.221 96 D HA -0.148 4.492 4.640 0.000 0.000 0.204 96 D C 1.224 177.690 176.300 0.276 0.000 0.982 96 D CA 1.439 55.556 54.000 0.195 0.000 0.857 96 D CB -0.008 40.942 40.800 0.251 0.000 0.934 96 D HN 0.307 nan 8.370 nan 0.000 0.475 97 T N 0.077 114.720 114.554 0.148 0.000 3.214 97 T HA 0.082 4.432 4.350 0.000 0.000 0.264 97 T C 0.581 175.487 174.700 0.342 0.000 1.012 97 T CA -0.280 61.919 62.100 0.166 0.000 0.901 97 T CB 0.241 69.060 68.868 -0.083 0.000 1.070 97 T HN 0.115 nan 8.240 nan 0.000 0.561 98 S N -0.072 115.802 115.700 0.290 0.000 2.610 98 S HA 0.236 4.706 4.470 0.000 0.000 0.273 98 S C 1.032 175.861 174.600 0.381 0.000 1.274 98 S CA -0.971 57.461 58.200 0.387 0.000 1.023 98 S CB 1.050 64.397 63.200 0.245 0.000 0.962 98 S HN 0.524 nan 8.310 nan 0.000 0.523 99 W N 2.259 123.737 121.300 0.296 0.000 2.358 99 W HA -0.168 4.492 4.660 0.000 0.000 0.303 99 W C 0.520 177.125 176.519 0.144 0.000 1.208 99 W CA 1.932 59.358 57.345 0.135 0.000 1.274 99 W CB -0.464 29.097 29.460 0.167 0.000 1.138 99 W HN 0.757 nan 8.180 nan 0.000 0.515 100 D N 0.217 120.727 120.400 0.182 0.000 2.117 100 D HA -0.191 4.449 4.640 0.000 0.000 0.197 100 D C 2.049 178.324 176.300 -0.041 0.000 0.987 100 D CA 1.565 55.597 54.000 0.053 0.000 0.829 100 D CB -0.346 40.548 40.800 0.157 0.000 0.961 100 D HN 0.101 nan 8.370 nan 0.000 0.460 101 R N -0.109 120.397 120.500 0.011 0.000 2.070 101 R HA -0.173 4.167 4.340 0.000 0.000 0.233 101 R C 2.242 178.431 176.300 -0.186 0.000 1.137 101 R CA 1.123 57.186 56.100 -0.060 0.000 0.945 101 R CB -1.179 29.125 30.300 0.006 0.000 0.845 101 R HN 0.150 nan 8.270 nan 0.000 0.430 102 Y N -0.131 119.960 120.300 -0.349 0.000 2.069 102 Y HA -0.300 4.250 4.550 0.000 0.000 0.278 102 Y C 1.852 177.386 175.900 -0.611 0.000 1.175 102 Y CA 2.284 60.027 58.100 -0.595 0.000 1.134 102 Y CB -0.136 37.893 38.460 -0.719 0.000 0.965 102 Y HN 0.101 nan 8.280 nan 0.000 0.498 103 M N -0.025 119.191 119.600 -0.639 0.000 2.447 103 M HA 0.001 4.481 4.480 0.000 0.000 0.264 103 M C 1.364 177.445 176.300 -0.365 0.000 1.095 103 M CA 0.948 55.865 55.300 -0.638 0.000 1.125 103 M CB -1.701 30.444 32.600 -0.758 0.000 1.389 103 M HN 0.314 nan 8.290 nan 0.000 0.459 104 S N 0.580 116.130 115.700 -0.250 0.000 2.650 104 S HA 0.064 4.534 4.470 0.000 0.000 0.251 104 S C 0.389 174.902 174.600 -0.145 0.000 1.325 104 S CA -0.388 57.749 58.200 -0.105 0.000 0.967 104 S CB 0.509 63.720 63.200 0.017 0.000 1.000 104 S HN 0.281 nan 8.310 nan 0.000 0.584 105 E N 2.378 122.564 120.200 -0.023 0.000 2.229 105 E HA 0.372 4.722 4.350 0.000 0.000 0.283 105 E C -2.370 174.026 176.600 -0.339 0.000 1.030 105 E CA -1.977 54.366 56.400 -0.094 0.000 0.836 105 E CB 0.847 30.639 29.700 0.153 0.000 1.068 105 E HN 0.456 nan 8.360 nan 0.000 0.401 106 P HA 0.177 nan 4.420 nan 0.000 0.284 106 P C -0.493 176.547 177.300 -0.433 0.000 1.253 106 P CA -0.533 62.247 63.100 -0.534 0.000 0.800 106 P CB 0.806 32.127 31.700 -0.632 0.000 0.961 107 K N 2.161 122.354 120.400 -0.345 0.000 2.518 107 K HA -0.018 4.302 4.320 0.000 0.000 0.276 107 K C 0.624 176.863 176.600 -0.602 0.000 0.974 107 K CA 0.388 56.420 56.287 -0.425 0.000 0.986 107 K CB -0.115 32.211 32.500 -0.290 0.000 0.901 107 K HN 0.394 nan 8.250 nan 0.000 0.497 108 R N -1.447 118.460 120.500 -0.988 0.000 3.656 108 R HA -0.192 4.149 4.340 0.000 0.000 0.297 108 R C -0.616 174.940 176.300 -1.240 0.000 1.166 108 R CA 0.882 56.119 56.100 -1.438 0.000 0.799 108 R CB -2.574 27.349 30.300 -0.628 0.000 1.285 108 R HN 0.862 nan 8.270 nan 0.000 0.477 109 C N -2.857 115.776 119.300 -1.110 0.000 3.090 109 C HA 0.804 5.264 4.460 0.000 0.000 0.305 109 C C 0.142 174.855 174.990 -0.461 0.000 1.292 109 C CA -1.582 57.114 59.018 -0.537 0.000 1.482 109 C CB 1.372 28.934 27.740 -0.297 0.000 1.897 109 C HN 0.144 nan 8.230 nan 0.000 0.469 110 F N 2.128 122.197 119.950 0.197 0.000 2.371 110 F HA 0.680 5.207 4.527 0.000 0.000 0.329 110 F C 0.887 176.821 175.800 0.224 0.000 1.107 110 F CA 0.102 58.220 58.000 0.197 0.000 1.137 110 F CB 1.128 40.226 39.000 0.163 0.000 1.214 110 F HN 0.743 nan 8.300 nan 0.000 0.536 111 K N 1.755 122.341 120.400 0.311 0.000 2.557 111 K HA 0.567 4.887 4.320 0.000 0.000 0.257 111 K C -1.918 174.711 176.600 0.049 0.000 0.933 111 K CA -1.232 55.114 56.287 0.099 0.000 0.820 111 K CB 2.752 35.045 32.500 -0.344 0.000 1.330 111 K HN 0.722 nan 8.250 nan 0.000 0.432 112 K N -0.483 120.002 120.400 0.141 0.000 2.533 112 K HA 0.698 5.018 4.320 0.000 0.000 0.272 112 K C -0.376 176.316 176.600 0.152 0.000 0.985 112 K CA -0.753 55.597 56.287 0.104 0.000 0.876 112 K CB 1.985 34.442 32.500 -0.072 0.000 1.452 112 K HN 0.884 nan 8.250 nan 0.000 0.439 113 G N -0.110 108.769 108.800 0.132 0.000 2.799 113 G HA2 0.154 4.114 3.960 0.000 0.000 0.271 113 G HA3 0.154 4.114 3.960 0.000 0.000 0.271 113 G C -0.323 174.651 174.900 0.122 0.000 1.067 113 G CA -0.279 44.877 45.100 0.094 0.000 1.251 113 G HN 0.864 nan 8.290 nan 0.000 0.560 114 A N 2.195 125.067 122.820 0.086 0.000 2.295 114 A HA 1.073 5.393 4.320 0.000 0.000 0.318 114 A C 0.548 178.067 177.584 -0.109 0.000 1.134 114 A CA 0.270 52.268 52.037 -0.065 0.000 0.827 114 A CB 1.057 20.018 19.000 -0.066 0.000 1.136 114 A HN 2.015 nan 8.150 nan 0.000 0.493 115 R N -0.427 119.963 120.500 -0.183 0.000 2.716 115 R HA 0.647 4.987 4.340 0.000 0.000 0.271 115 R C -2.114 174.079 176.300 -0.178 0.000 1.028 115 R CA -0.788 55.222 56.100 -0.151 0.000 0.883 115 R CB 0.958 31.199 30.300 -0.098 0.000 1.250 115 R HN 0.401 nan 8.270 nan 0.000 0.465 116 V N 1.443 121.240 119.914 -0.195 0.000 2.532 116 V HA 0.555 4.675 4.120 0.000 0.000 0.295 116 V C -0.408 175.595 176.094 -0.151 0.000 1.041 116 V CA -0.761 61.402 62.300 -0.227 0.000 0.926 116 V CB 1.706 33.255 31.823 -0.456 0.000 0.992 116 V HN 0.528 nan 8.190 nan 0.000 0.457 117 V N 3.219 123.111 119.914 -0.038 0.000 2.588 117 V HA 0.432 4.552 4.120 0.000 0.000 0.304 117 V C -0.283 175.893 176.094 0.136 0.000 1.042 117 V CA -0.586 61.746 62.300 0.055 0.000 0.877 117 V CB 1.883 33.791 31.823 0.141 0.000 0.996 117 V HN 0.995 nan 8.190 nan 0.000 0.425 118 E N 3.868 124.132 120.200 0.107 0.000 2.113 118 E HA 0.565 4.915 4.350 0.000 0.000 0.273 118 E C -1.558 175.054 176.600 0.021 0.000 0.924 118 E CA -0.440 56.084 56.400 0.206 0.000 0.764 118 E CB 1.768 31.612 29.700 0.240 0.000 1.104 118 E HN 0.463 nan 8.360 nan 0.000 0.406 119 V N 5.009 124.894 119.914 -0.048 0.000 2.350 119 V HA 0.245 4.365 4.120 0.000 0.000 0.276 119 V C -0.051 175.745 176.094 -0.497 0.000 1.028 119 V CA -0.550 61.538 62.300 -0.352 0.000 0.860 119 V CB 1.310 32.829 31.823 -0.507 0.000 0.990 119 V HN 0.729 nan 8.190 nan 0.000 0.453 120 E N 4.076 124.030 120.200 -0.410 0.000 2.166 120 E HA 0.537 4.887 4.350 0.000 0.000 0.275 120 E C -1.495 174.892 176.600 -0.355 0.000 0.941 120 E CA -0.550 55.660 56.400 -0.315 0.000 0.784 120 E CB 1.184 30.822 29.700 -0.102 0.000 1.115 120 E HN 0.520 nan 8.360 nan 0.000 0.399 121 F N 2.469 122.485 119.950 0.110 0.000 2.425 121 F HA 0.216 4.743 4.527 0.000 0.000 0.331 121 F C 0.981 176.852 175.800 0.117 0.000 1.085 121 F CA -0.569 57.523 58.000 0.153 0.000 1.028 121 F CB 1.214 40.308 39.000 0.156 0.000 1.177 121 F HN 0.555 nan 8.300 nan 0.000 0.487 122 D N 0.945 121.544 120.400 0.332 0.000 2.955 122 D HA -0.254 4.386 4.640 0.000 0.000 0.205 122 D C 1.441 177.807 176.300 0.110 0.000 1.104 122 D CA 1.768 55.886 54.000 0.197 0.000 1.005 122 D CB -1.271 39.626 40.800 0.162 0.000 1.123 122 D HN 1.093 nan 8.370 nan 0.000 0.407 123 G N 0.469 109.332 108.800 0.106 0.000 2.194 123 G HA2 -0.321 3.639 3.960 0.000 0.000 0.236 123 G HA3 -0.321 3.639 3.960 0.000 0.000 0.236 123 G C -0.022 174.907 174.900 0.049 0.000 0.987 123 G CA 0.222 45.357 45.100 0.057 0.000 0.635 123 G HN 0.496 nan 8.290 nan 0.000 0.520 124 N N 1.231 119.974 118.700 0.071 0.000 2.402 124 N HA 0.477 5.217 4.740 0.000 0.000 0.252 124 N C 1.636 177.172 175.510 0.044 0.000 1.118 124 N CA 0.227 53.310 53.050 0.056 0.000 0.945 124 N CB 0.766 39.296 38.487 0.071 0.000 1.147 124 N HN 0.420 nan 8.380 nan 0.000 0.495 125 A N 2.192 125.023 122.820 0.020 0.000 1.986 125 A HA -0.187 4.134 4.320 0.000 0.000 0.220 125 A C 2.101 179.677 177.584 -0.013 0.000 1.171 125 A CA 1.555 53.593 52.037 0.002 0.000 0.640 125 A CB -0.230 18.770 19.000 -0.000 0.000 0.811 125 A HN 0.612 nan 8.150 nan 0.000 0.451 126 S N -0.082 115.615 115.700 -0.005 0.000 2.423 126 S HA -0.073 4.397 4.470 0.000 0.000 0.231 126 S C 1.111 175.702 174.600 -0.014 0.000 1.014 126 S CA 0.833 59.021 58.200 -0.020 0.000 0.965 126 S CB -0.266 62.928 63.200 -0.010 0.000 0.785 126 S HN 0.617 nan 8.310 nan 0.000 0.495 127 N N 2.221 120.948 118.700 0.044 0.000 3.234 127 N HA 0.208 4.948 4.740 0.000 0.000 0.272 127 N C -1.505 174.103 175.510 0.164 0.000 1.254 127 N CA 0.139 53.264 53.050 0.124 0.000 1.087 127 N CB 0.190 38.809 38.487 0.218 0.000 1.356 127 N HN -0.007 nan 8.380 nan 0.000 0.511 128 T N 1.512 116.058 114.554 -0.013 0.000 2.812 128 T HA 0.417 4.768 4.350 0.000 0.000 0.282 128 T C -0.525 174.046 174.700 -0.215 0.000 0.990 128 T CA -0.605 61.425 62.100 -0.117 0.000 0.960 128 T CB 0.680 69.450 68.868 -0.163 0.000 0.948 128 T HN 0.246 nan 8.240 nan 0.000 0.438 129 N N 1.404 120.012 118.700 -0.153 0.000 2.417 129 N HA 0.546 5.286 4.740 0.000 0.000 0.300 129 N C -1.318 174.096 175.510 -0.159 0.000 1.102 129 N CA -0.640 52.255 53.050 -0.257 0.000 0.886 129 N CB 0.870 39.237 38.487 -0.199 0.000 1.203 129 N HN 0.459 nan 8.380 nan 0.000 0.496 130 W N 1.744 122.801 121.300 -0.405 0.000 2.529 130 W HA 0.417 5.077 4.660 0.000 0.000 0.321 130 W C -0.834 175.400 176.519 -0.476 0.000 1.047 130 W CA -0.620 56.549 57.345 -0.292 0.000 1.216 130 W CB 0.040 29.400 29.460 -0.166 0.000 1.357 130 W HN 0.416 nan 8.180 nan 0.000 0.489 131 Y N 0.696 121.121 120.300 0.208 0.000 2.485 131 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 131 Y C 0.586 176.515 175.900 0.049 0.000 0.998 131 Y CA -0.973 57.219 58.100 0.153 0.000 1.059 131 Y CB 1.861 40.449 38.460 0.213 0.000 1.234 131 Y HN 0.015 nan 8.280 nan 0.000 0.461 132 T N 3.373 118.017 114.554 0.149 0.000 2.753 132 T HA 0.438 4.788 4.350 0.000 0.000 0.297 132 T C -0.384 174.219 174.700 -0.162 0.000 0.981 132 T CA -0.652 61.381 62.100 -0.110 0.000 0.956 132 T CB 0.004 68.718 68.868 -0.257 0.000 0.936 132 T HN 0.337 nan 8.240 nan 0.000 0.463 133 V N 3.864 123.685 119.914 -0.155 0.000 2.546 133 V HA 0.405 4.525 4.120 0.000 0.000 0.284 133 V C -0.731 175.197 176.094 -0.276 0.000 1.050 133 V CA -0.942 61.299 62.300 -0.098 0.000 0.981 133 V CB 0.108 31.914 31.823 -0.028 0.000 0.990 133 V HN 0.746 nan 8.190 nan 0.000 0.474 134 Y N 1.876 122.205 120.300 0.047 0.000 2.328 134 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 134 Y C 1.521 177.413 175.900 -0.014 0.000 0.966 134 Y CA -0.237 57.871 58.100 0.014 0.000 1.136 134 Y CB 2.154 40.620 38.460 0.011 0.000 1.170 134 Y HN 0.761 nan 8.280 nan 0.000 0.470 135 S N 1.160 116.923 115.700 0.105 0.000 2.383 135 S HA -0.051 4.419 4.470 0.000 0.000 0.227 135 S C 0.252 174.851 174.600 -0.001 0.000 1.026 135 S CA 0.811 59.029 58.200 0.030 0.000 0.981 135 S CB -0.194 63.014 63.200 0.014 0.000 0.818 135 S HN 0.617 nan 8.310 nan 0.000 0.472 136 N N 0.861 119.563 118.700 0.004 0.000 2.372 136 N HA 0.669 5.409 4.740 0.000 0.000 0.291 136 N C -1.451 173.954 175.510 -0.175 0.000 1.024 136 N CA -0.419 52.548 53.050 -0.138 0.000 0.873 136 N CB 1.657 40.057 38.487 -0.144 0.000 1.206 136 N HN 0.285 nan 8.380 nan 0.000 0.486 137 L N 1.991 122.995 121.223 -0.366 0.000 2.381 137 L HA 0.520 4.860 4.340 0.000 0.000 0.268 137 L C -1.199 175.386 176.870 -0.474 0.000 0.997 137 L CA -0.918 53.745 54.840 -0.295 0.000 0.818 137 L CB 1.420 43.292 42.059 -0.311 0.000 1.310 137 L HN 0.459 nan 8.230 nan 0.000 0.416 138 Y N 2.772 123.080 120.300 0.013 0.000 2.388 138 Y HA 0.575 5.125 4.550 0.000 0.000 0.328 138 Y C -0.124 176.001 175.900 0.375 0.000 0.963 138 Y CA -0.478 57.700 58.100 0.130 0.000 1.240 138 Y CB 1.563 40.152 38.460 0.216 0.000 1.118 138 Y HN 0.420 nan 8.280 nan 0.000 0.484 139 M N 3.224 123.019 119.600 0.326 0.000 2.383 139 M HA 0.452 4.932 4.480 0.000 0.000 0.325 139 M C -0.211 175.911 176.300 -0.296 0.000 1.092 139 M CA -0.703 54.623 55.300 0.043 0.000 0.961 139 M CB 2.090 34.603 32.600 -0.146 0.000 1.672 139 M HN 0.487 nan 8.290 nan 0.000 0.438 140 R N 2.029 121.942 120.500 -0.980 0.000 2.248 140 R HA 0.374 4.714 4.340 0.000 0.000 0.328 140 R C -1.119 174.830 176.300 -0.585 0.000 1.067 140 R CA 0.426 55.699 56.100 -1.379 0.000 0.924 140 R CB 0.437 29.872 30.300 -1.443 0.000 1.013 140 R HN 0.749 nan 8.270 nan 0.000 0.454 141 T N 1.991 116.299 114.554 -0.411 0.000 2.888 141 T HA 0.091 4.441 4.350 0.000 0.000 0.288 141 T C 0.706 175.309 174.700 -0.161 0.000 1.063 141 T CA -0.865 61.108 62.100 -0.211 0.000 1.010 141 T CB 1.511 70.311 68.868 -0.113 0.000 1.214 141 T HN 0.515 nan 8.240 nan 0.000 0.533 142 E N 0.511 120.654 120.200 -0.094 0.000 2.160 142 E HA -0.140 4.210 4.350 0.000 0.000 0.195 142 E C 0.738 177.315 176.600 -0.037 0.000 0.991 142 E CA 1.241 57.605 56.400 -0.061 0.000 0.810 142 E CB -0.075 29.602 29.700 -0.038 0.000 0.742 142 E HN 0.483 nan 8.360 nan 0.000 0.466 143 D N 0.141 120.525 120.400 -0.026 0.000 2.352 143 D HA 0.158 4.798 4.640 0.000 0.000 0.236 143 D C 0.755 177.068 176.300 0.022 0.000 1.148 143 D CA 0.786 54.789 54.000 0.006 0.000 0.844 143 D CB -0.180 40.633 40.800 0.021 0.000 0.933 143 D HN 0.283 nan 8.370 nan 0.000 0.507 144 G N 0.640 109.428 108.800 -0.021 0.000 2.693 144 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 144 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 144 G C -0.727 174.163 174.900 -0.017 0.000 1.354 144 G CA -0.770 44.327 45.100 -0.005 0.000 0.873 144 G HN 0.239 nan 8.290 nan 0.000 0.562 145 W N 1.263 122.655 121.300 0.153 0.000 2.190 145 W HA 0.547 5.208 4.660 0.000 0.000 0.330 145 W C 0.749 177.464 176.519 0.327 0.000 1.299 145 W CA 0.726 58.207 57.345 0.227 0.000 1.215 145 W CB 0.897 30.528 29.460 0.285 0.000 1.147 145 W HN 0.892 nan 8.180 nan 0.000 0.563 146 Q N 1.380 121.476 119.800 0.493 0.000 2.578 146 Q HA 0.534 4.874 4.340 0.000 0.000 0.284 146 Q C -1.655 174.404 176.000 0.097 0.000 0.960 146 Q CA -1.200 54.873 55.803 0.449 0.000 0.809 146 Q CB 0.999 29.919 28.738 0.303 0.000 1.462 146 Q HN 0.366 nan 8.270 nan 0.000 0.392 147 L N 1.017 122.241 121.223 0.001 0.000 2.439 147 L HA 0.776 5.116 4.340 0.000 0.000 0.269 147 L C -0.929 175.836 176.870 -0.175 0.000 1.179 147 L CA 0.512 55.150 54.840 -0.335 0.000 0.828 147 L CB 0.842 42.760 42.059 -0.235 0.000 1.106 147 L HN 0.896 nan 8.230 nan 0.000 0.467 148 A N 4.514 127.173 122.820 -0.269 0.000 2.475 148 A HA 0.723 5.043 4.320 0.000 0.000 0.301 148 A C -1.044 176.463 177.584 -0.129 0.000 1.059 148 A CA -0.797 51.166 52.037 -0.124 0.000 0.710 148 A CB 1.119 20.041 19.000 -0.129 0.000 1.288 148 A HN 0.657 nan 8.150 nan 0.000 0.408 149 K N 0.859 121.252 120.400 -0.012 0.000 2.358 149 K HA 0.668 4.988 4.320 0.000 0.000 0.260 149 K C -0.215 176.404 176.600 0.032 0.000 0.956 149 K CA -0.174 56.107 56.287 -0.010 0.000 0.834 149 K CB 2.009 34.509 32.500 0.000 0.000 1.102 149 K HN 0.919 nan 8.250 nan 0.000 0.431 150 A N 2.011 124.821 122.820 -0.016 0.000 2.269 150 A HA 0.958 5.278 4.320 0.000 0.000 0.327 150 A C -0.078 177.344 177.584 -0.270 0.000 1.112 150 A CA -0.232 51.750 52.037 -0.092 0.000 0.865 150 A CB 1.359 20.402 19.000 0.072 0.000 1.227 150 A HN 0.783 nan 8.150 nan 0.000 0.498 151 G N -2.072 106.370 108.800 -0.597 0.000 2.340 151 G HA2 0.692 4.652 3.960 0.000 0.000 0.299 151 G HA3 0.692 4.652 3.960 0.000 0.000 0.299 151 G C -1.052 173.449 174.900 -0.664 0.000 1.291 151 G CA 0.265 45.041 45.100 -0.541 0.000 0.841 151 G HN 1.927 nan 8.290 nan 0.000 0.500 152 A N -0.430 122.270 122.820 -0.199 0.000 2.469 152 A HA 0.951 5.271 4.320 0.000 0.000 0.299 152 A C -0.986 176.670 177.584 0.119 0.000 1.098 152 A CA 0.347 52.401 52.037 0.028 0.000 0.737 152 A CB 2.204 21.288 19.000 0.140 0.000 1.312 152 A HN 1.645 nan 8.150 nan 0.000 0.414 153 D N -1.292 119.091 120.400 -0.029 0.000 2.768 153 D HA 0.438 5.078 4.640 0.000 0.000 0.327 153 D C 0.858 176.882 176.300 -0.460 0.000 1.302 153 D CA 0.190 53.768 54.000 -0.704 0.000 0.897 153 D CB 0.327 40.936 40.800 -0.319 0.000 1.420 153 D HN 0.647 nan 8.370 nan 0.000 0.494 154 G N -1.238 107.224 108.800 -0.564 0.000 2.498 154 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 154 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 154 G C 0.932 175.985 174.900 0.254 0.000 1.119 154 G CA 1.479 46.623 45.100 0.074 0.000 0.766 154 G HN 0.494 nan 8.290 nan 0.000 0.552 155 T N -0.613 113.956 114.554 0.025 0.000 2.939 155 T HA 0.445 4.795 4.350 0.000 0.000 0.254 155 T C 1.106 175.577 174.700 -0.381 0.000 1.041 155 T CA 1.065 63.068 62.100 -0.162 0.000 1.142 155 T CB 0.272 68.866 68.868 -0.456 0.000 0.874 155 T HN 0.611 nan 8.240 nan 0.000 0.452 156 G N -0.028 108.497 108.800 -0.459 0.000 2.348 156 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 156 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 156 G C -2.089 172.410 174.900 -0.667 0.000 1.258 156 G CA -1.050 43.406 45.100 -1.073 0.000 0.868 156 G HN 0.222 nan 8.290 nan 0.000 0.488 157 L N 1.272 122.041 121.223 -0.757 0.000 2.289 157 L HA 0.688 5.029 4.340 0.000 0.000 0.285 157 L C -0.288 176.184 176.870 -0.663 0.000 1.049 157 L CA -0.899 53.575 54.840 -0.610 0.000 0.804 157 L CB 1.168 42.793 42.059 -0.724 0.000 1.195 157 L HN 0.765 nan 8.230 nan 0.000 0.428 158 Y N 2.155 122.164 120.300 -0.486 0.000 2.638 158 Y HA 0.773 5.324 4.550 0.000 0.000 0.339 158 Y C -1.134 174.727 175.900 -0.065 0.000 1.084 158 Y CA -1.671 56.118 58.100 -0.518 0.000 1.068 158 Y CB 1.322 39.160 38.460 -1.035 0.000 1.294 158 Y HN 0.452 nan 8.280 nan 0.000 0.480 159 Y N -1.709 118.655 120.300 0.107 0.000 2.562 159 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 159 Y C -1.665 174.305 175.900 0.117 0.000 1.045 159 Y CA -2.120 56.029 58.100 0.082 0.000 1.028 159 Y CB 1.453 39.948 38.460 0.057 0.000 1.297 159 Y HN 0.864 nan 8.280 nan 0.000 0.463 160 C N 2.395 121.858 119.300 0.271 0.000 2.316 160 C HA 0.702 5.162 4.460 0.000 0.000 0.324 160 C C 0.107 175.185 174.990 0.148 0.000 1.226 160 C CA -0.197 58.910 59.018 0.148 0.000 1.450 160 C CB 0.529 28.346 27.740 0.128 0.000 2.123 160 C HN 0.917 nan 8.230 nan 0.000 0.454 161 T N 2.406 117.039 114.554 0.132 0.000 2.940 161 T HA 0.445 4.795 4.350 0.000 0.000 0.288 161 T C 0.323 175.059 174.700 0.060 0.000 1.033 161 T CA -0.453 61.709 62.100 0.102 0.000 1.033 161 T CB 0.928 69.873 68.868 0.128 0.000 1.079 161 T HN 0.582 nan 8.240 nan 0.000 0.496 162 M N 3.598 123.230 119.600 0.053 0.000 2.854 162 M HA 0.422 4.902 4.480 0.000 0.000 0.251 162 M C 1.123 177.443 176.300 0.033 0.000 1.301 162 M CA -0.053 55.270 55.300 0.039 0.000 1.059 162 M CB -0.506 32.118 32.600 0.041 0.000 1.419 162 M HN 0.695 nan 8.290 nan 0.000 0.467 163 A N -0.970 121.869 122.820 0.032 0.000 2.195 163 A HA 0.635 4.955 4.320 0.000 0.000 0.210 163 A C 1.071 178.661 177.584 0.011 0.000 1.165 163 A CA 0.552 52.603 52.037 0.024 0.000 0.806 163 A CB 0.117 19.134 19.000 0.028 0.000 0.847 163 A HN 0.474 nan 8.150 nan 0.000 0.482 164 G N -1.217 107.585 108.800 0.004 0.000 2.715 164 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 164 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 164 G C -0.350 174.537 174.900 -0.021 0.000 1.386 164 G CA 0.026 45.120 45.100 -0.010 0.000 1.157 164 G HN 0.829 nan 8.290 nan 0.000 0.585 165 A N 1.068 123.875 122.820 -0.021 0.000 2.898 165 A HA 0.625 4.946 4.320 0.000 0.000 0.288 165 A C 1.105 178.659 177.584 -0.050 0.000 1.771 165 A CA 0.944 52.964 52.037 -0.029 0.000 1.383 165 A CB -0.634 18.354 19.000 -0.021 0.000 1.028 165 A HN 2.142 nan 8.150 nan 0.000 0.595 166 G N 1.205 109.960 108.800 -0.074 0.000 2.387 166 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 166 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 166 G C -1.054 173.733 174.900 -0.188 0.000 1.509 166 G CA -1.145 43.883 45.100 -0.120 0.000 0.806 166 G HN 0.603 nan 8.290 nan 0.000 0.546 167 R N -0.142 120.169 120.500 -0.315 0.000 2.265 167 R HA 0.495 4.835 4.340 0.000 0.000 0.319 167 R C -0.325 175.654 176.300 -0.535 0.000 1.006 167 R CA -0.532 55.256 56.100 -0.520 0.000 0.880 167 R CB 1.687 31.338 30.300 -1.082 0.000 1.077 167 R HN 0.368 nan 8.270 nan 0.000 0.454 168 I N 4.517 124.756 120.570 -0.553 0.000 2.287 168 I HA 0.153 4.323 4.170 0.000 0.000 0.290 168 I C -0.481 175.285 176.117 -0.584 0.000 1.069 168 I CA -0.513 60.442 61.300 -0.575 0.000 1.237 168 I CB 0.236 37.766 38.000 -0.783 0.000 1.418 168 I HN 0.416 nan 8.210 nan 0.000 0.481 169 Y N 5.771 125.932 120.300 -0.231 0.000 2.377 169 Y HA 0.048 4.598 4.550 0.000 0.000 0.330 169 Y C 0.838 176.662 175.900 -0.126 0.000 1.108 169 Y CA -0.157 57.809 58.100 -0.224 0.000 1.308 169 Y CB 0.313 38.628 38.460 -0.242 0.000 1.216 169 Y HN 0.533 nan 8.280 nan 0.000 0.518 170 Y N -0.959 119.381 120.300 0.067 0.000 2.430 170 Y HA 0.419 4.969 4.550 0.000 0.000 0.248 170 Y C 0.362 176.271 175.900 0.015 0.000 1.108 170 Y CA -0.313 57.825 58.100 0.063 0.000 1.264 170 Y CB 0.527 39.070 38.460 0.138 0.000 1.172 170 Y HN 0.365 nan 8.280 nan 0.000 0.520 171 S N 1.144 116.676 115.700 -0.280 0.000 2.668 171 S HA 0.583 5.053 4.470 0.000 0.000 0.277 171 S C -1.437 172.892 174.600 -0.452 0.000 1.170 171 S CA -0.743 57.299 58.200 -0.263 0.000 0.994 171 S CB 1.001 64.060 63.200 -0.236 0.000 1.051 171 S HN 0.381 nan 8.310 nan 0.000 0.484 172 R N 3.368 123.661 120.500 -0.346 0.000 2.343 172 R HA 0.416 4.756 4.340 0.000 0.000 0.320 172 R C 0.054 176.157 176.300 -0.328 0.000 0.956 172 R CA -0.650 55.196 56.100 -0.423 0.000 0.836 172 R CB 0.570 30.693 30.300 -0.295 0.000 1.151 172 R HN 0.603 nan 8.270 nan 0.000 0.450 173 F N 1.089 120.833 119.950 -0.344 0.000 2.216 173 F HA -0.071 4.456 4.527 0.000 0.000 0.300 173 F C 2.347 177.790 175.800 -0.595 0.000 1.085 173 F CA 1.495 59.169 58.000 -0.543 0.000 1.326 173 F CB -0.708 37.808 39.000 -0.807 0.000 1.027 173 F HN 0.777 nan 8.300 nan 0.000 0.497 174 G N -0.207 108.479 108.800 -0.190 0.000 2.442 174 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 174 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 174 G C 1.417 176.321 174.900 0.006 0.000 1.141 174 G CA 1.152 46.267 45.100 0.025 0.000 0.763 174 G HN 0.262 nan 8.290 nan 0.000 0.554 175 D N 0.451 120.824 120.400 -0.044 0.000 2.149 175 D HA -0.041 4.599 4.640 0.000 0.000 0.201 175 D C 2.403 178.680 176.300 -0.038 0.000 0.972 175 D CA 0.572 54.544 54.000 -0.045 0.000 0.835 175 D CB -0.097 40.664 40.800 -0.064 0.000 0.966 175 D HN 0.226 nan 8.370 nan 0.000 0.476 176 E N 1.139 121.359 120.200 0.033 0.000 2.077 176 E HA -0.109 4.241 4.350 0.000 0.000 0.193 176 E C 2.131 178.789 176.600 0.096 0.000 0.989 176 E CA 0.722 57.220 56.400 0.164 0.000 0.800 176 E CB -0.238 29.725 29.700 0.438 0.000 0.746 176 E HN 0.197 nan 8.360 nan 0.000 0.452 177 A N 1.567 124.487 122.820 0.166 0.000 1.933 177 A HA -0.106 4.214 4.320 0.000 0.000 0.218 177 A C 2.437 180.015 177.584 -0.010 0.000 1.175 177 A CA 2.030 54.173 52.037 0.177 0.000 0.628 177 A CB -0.551 18.685 19.000 0.394 0.000 0.814 177 A HN 0.269 nan 8.150 nan 0.000 0.444 178 A N -0.034 122.771 122.820 -0.024 0.000 1.902 178 A HA -0.187 4.133 4.320 0.000 0.000 0.217 178 A C 2.267 179.740 177.584 -0.185 0.000 1.181 178 A CA 1.555 53.548 52.037 -0.072 0.000 0.623 178 A CB -0.469 18.495 19.000 -0.059 0.000 0.818 178 A HN 0.572 nan 8.150 nan 0.000 0.443 179 R N -1.973 118.333 120.500 -0.324 0.000 2.075 179 R HA -0.030 4.310 4.340 0.000 0.000 0.232 179 R C 1.430 177.323 176.300 -0.678 0.000 1.126 179 R CA 1.726 57.460 56.100 -0.610 0.000 0.963 179 R CB -0.323 29.351 30.300 -1.043 0.000 0.858 179 R HN 0.639 nan 8.270 nan 0.000 0.435 180 F N -0.345 119.399 119.950 -0.343 0.000 2.752 180 F HA 0.138 4.665 4.527 0.000 0.000 0.310 180 F C 1.237 176.718 175.800 -0.533 0.000 1.097 180 F CA -0.646 57.056 58.000 -0.496 0.000 1.238 180 F CB 0.478 39.021 39.000 -0.762 0.000 1.061 180 F HN -0.090 nan 8.300 nan 0.000 0.591 181 S N -0.532 114.969 115.700 -0.331 0.000 2.745 181 S HA 0.372 4.843 4.470 0.000 0.000 0.292 181 S C 0.725 175.321 174.600 -0.007 0.000 1.133 181 S CA 0.197 58.329 58.200 -0.113 0.000 0.998 181 S CB 1.478 64.732 63.200 0.091 0.000 1.087 181 S HN 0.159 nan 8.310 nan 0.000 0.551 182 T N -3.226 111.361 114.554 0.055 0.000 3.040 182 T HA 0.286 4.636 4.350 0.000 0.000 0.266 182 T C 0.779 175.518 174.700 0.066 0.000 1.005 182 T CA 0.231 62.357 62.100 0.044 0.000 0.906 182 T CB -0.208 68.680 68.868 0.033 0.000 1.082 182 T HN 0.616 nan 8.240 nan 0.000 0.531 183 T N -0.338 114.287 114.554 0.117 0.000 2.964 183 T HA 0.520 4.870 4.350 0.000 0.000 0.250 183 T C 1.831 176.681 174.700 0.251 0.000 0.982 183 T CA 0.329 62.514 62.100 0.142 0.000 0.959 183 T CB 0.367 69.296 68.868 0.102 0.000 1.141 183 T HN 0.613 nan 8.240 nan 0.000 0.494 184 G N 1.474 110.427 108.800 0.256 0.000 2.299 184 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 184 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 184 G C -0.071 175.042 174.900 0.355 0.000 1.027 184 G CA -0.135 45.129 45.100 0.273 0.000 0.619 184 G HN 0.603 nan 8.290 nan 0.000 0.513 185 H N 0.731 119.914 119.070 0.188 0.000 2.886 185 H HA 0.561 5.117 4.556 0.000 0.000 0.329 185 H C 0.320 175.809 175.328 0.269 0.000 1.044 185 H CA 1.040 57.164 56.048 0.127 0.000 1.456 185 H CB 0.195 29.993 29.762 0.061 0.000 1.464 185 H HN 0.701 nan 8.280 nan 0.000 0.573 186 Y N -0.569 119.826 120.300 0.159 0.000 2.625 186 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 186 Y C -0.900 174.986 175.900 -0.024 0.000 1.123 186 Y CA -1.248 56.881 58.100 0.048 0.000 1.046 186 Y CB 1.105 39.577 38.460 0.020 0.000 1.299 186 Y HN 0.607 nan 8.280 nan 0.000 0.464 187 S N 0.714 116.438 115.700 0.040 0.000 2.569 187 S HA 0.838 5.308 4.470 0.000 0.000 0.280 187 S C -1.993 172.618 174.600 0.019 0.000 1.111 187 S CA -0.706 57.498 58.200 0.007 0.000 0.887 187 S CB 1.765 64.954 63.200 -0.018 0.000 1.095 187 S HN 0.913 nan 8.310 nan 0.000 0.476 188 V N 2.914 122.869 119.914 0.068 0.000 2.357 188 V HA 0.470 4.590 4.120 0.000 0.000 0.281 188 V C -0.026 176.131 176.094 0.106 0.000 1.015 188 V CA -0.650 61.663 62.300 0.021 0.000 0.827 188 V CB 0.873 32.736 31.823 0.067 0.000 1.018 188 V HN 0.871 nan 8.190 nan 0.000 0.432 189 R N 2.433 122.955 120.500 0.037 0.000 2.316 189 R HA 0.211 4.551 4.340 0.000 0.000 0.314 189 R C 0.336 176.680 176.300 0.072 0.000 1.069 189 R CA -0.318 55.809 56.100 0.045 0.000 0.959 189 R CB 1.089 31.404 30.300 0.025 0.000 0.987 189 R HN 0.656 nan 8.270 nan 0.000 0.446 190 D N 2.009 122.468 120.400 0.097 0.000 2.458 190 D HA -0.033 4.607 4.640 0.000 0.000 0.252 190 D C 0.848 177.164 176.300 0.026 0.000 1.221 190 D CA 1.422 55.478 54.000 0.094 0.000 0.985 190 D CB 0.612 41.510 40.800 0.163 0.000 1.050 190 D HN 0.522 nan 8.370 nan 0.000 0.411 191 Q N -0.767 119.042 119.800 0.015 0.000 2.125 191 Q HA 0.127 4.467 4.340 0.000 0.000 0.164 191 Q C 0.130 176.121 176.000 -0.015 0.000 0.559 191 Q CA 0.176 55.973 55.803 -0.010 0.000 0.782 191 Q CB 0.366 29.097 28.738 -0.011 0.000 1.078 191 Q HN 0.170 nan 8.270 nan 0.000 0.431 192 D N 0.287 120.676 120.400 -0.017 0.000 2.525 192 D HA 0.156 4.796 4.640 0.000 0.000 0.229 192 D C -0.384 175.883 176.300 -0.054 0.000 1.202 192 D CA -0.116 53.866 54.000 -0.030 0.000 0.828 192 D CB 0.339 41.125 40.800 -0.024 0.000 1.008 192 D HN 0.004 nan 8.370 nan 0.000 0.493 193 R N -0.122 120.339 120.500 -0.066 0.000 2.538 193 R HA 0.543 4.883 4.340 0.000 0.000 0.292 193 R C -1.450 174.751 176.300 -0.164 0.000 1.008 193 R CA -0.812 55.192 56.100 -0.161 0.000 0.896 193 R CB 2.772 32.953 30.300 -0.199 0.000 1.187 193 R HN -0.105 nan 8.270 nan 0.000 0.440 194 V N 4.309 124.093 119.914 -0.216 0.000 2.448 194 V HA 0.419 4.539 4.120 0.000 0.000 0.295 194 V C -0.822 175.132 176.094 -0.234 0.000 1.025 194 V CA -0.775 61.443 62.300 -0.137 0.000 0.859 194 V CB 1.127 32.910 31.823 -0.066 0.000 0.988 194 V HN 0.595 nan 8.190 nan 0.000 0.431 195 Y N 2.235 122.547 120.300 0.021 0.000 2.488 195 Y HA 0.818 5.368 4.550 0.000 0.000 0.325 195 Y C 0.475 176.362 175.900 -0.023 0.000 1.204 195 Y CA -0.609 57.506 58.100 0.025 0.000 1.229 195 Y CB 1.789 40.304 38.460 0.092 0.000 1.274 195 Y HN 0.710 nan 8.280 nan 0.000 0.493 196 A N 0.317 123.194 122.820 0.095 0.000 2.486 196 A HA 0.844 5.164 4.320 0.000 0.000 0.300 196 A C -0.641 176.770 177.584 -0.288 0.000 1.048 196 A CA -0.081 51.883 52.037 -0.122 0.000 0.696 196 A CB 1.309 20.247 19.000 -0.103 0.000 1.278 196 A HN 0.934 nan 8.150 nan 0.000 0.405 197 G N -0.811 107.511 108.800 -0.796 0.000 2.708 197 G HA2 0.650 4.610 3.960 0.000 0.000 0.289 197 G HA3 0.650 4.610 3.960 0.000 0.000 0.289 197 G C -1.866 172.476 174.900 -0.930 0.000 1.416 197 G CA -0.606 43.984 45.100 -0.849 0.000 0.829 197 G HN 1.321 nan 8.290 nan 0.000 0.480 198 V N 1.328 121.002 119.914 -0.401 0.000 2.559 198 V HA 0.386 4.506 4.120 0.000 0.000 0.289 198 V C 0.478 176.577 176.094 0.008 0.000 1.036 198 V CA -0.797 61.355 62.300 -0.246 0.000 0.887 198 V CB 0.994 32.575 31.823 -0.402 0.000 1.022 198 V HN 1.137 nan 8.190 nan 0.000 0.442 199 S N 0.000 115.796 115.700 0.161 0.000 2.498 199 S HA 0.000 4.470 4.470 0.000 0.000 0.327 199 S CA 0.000 58.275 58.200 0.125 0.000 1.107 199 S CB 0.000 63.284 63.200 0.140 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517