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 1dnl_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGLRRRDLPA DPLTLFERWL SQACEAKLAD PTAXVVATVD EHGQPYQRIV DATA SEQUENCE LLKHYDEKGX VFYTNLGSRK AHQIENNPRV SLLFPWHTLE RQVXVIGKAE DATA SEQUENCE RLSTLEVXKY FHSRPRDSQI GAWVSKQSSR ISARGILESK FLELKQKFQQ DATA SEQUENCE GEVPLPSFWG GFRVSLEQIE FWQGGEHRLH DRFLYQREND AWKIDRLAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.903 174.900 0.005 0.000 0.946 20 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 21 G N -0.365 108.437 108.800 0.003 0.000 2.806 21 G HA2 0.128 4.088 3.960 0.000 0.000 0.236 21 G HA3 0.128 4.088 3.960 0.000 0.000 0.236 21 G C -0.567 174.374 174.900 0.069 0.000 1.387 21 G CA 0.012 45.125 45.100 0.023 0.000 0.884 21 G HN 1.367 nan 8.290 nan 0.000 0.560 22 L N 0.778 122.073 121.223 0.120 0.000 2.318 22 L HA 0.728 5.068 4.340 0.000 0.000 0.277 22 L C 0.166 177.181 176.870 0.242 0.000 1.008 22 L CA -0.809 54.143 54.840 0.187 0.000 0.846 22 L CB 1.200 43.441 42.059 0.302 0.000 1.220 22 L HN 0.651 nan 8.230 nan 0.000 0.423 23 R N 3.126 123.694 120.500 0.114 0.000 2.604 23 R HA 0.412 4.752 4.340 0.000 0.000 0.287 23 R C 0.940 177.197 176.300 -0.072 0.000 0.970 23 R CA -0.645 55.519 56.100 0.106 0.000 0.946 23 R CB 1.320 31.651 30.300 0.051 0.000 1.127 23 R HN 0.642 nan 8.270 nan 0.000 0.473 24 R N 2.088 122.564 120.500 -0.040 0.000 2.103 24 R HA -0.194 4.146 4.340 0.000 0.000 0.242 24 R C 1.727 177.898 176.300 -0.215 0.000 1.142 24 R CA 2.211 58.132 56.100 -0.298 0.000 0.960 24 R CB 0.033 30.308 30.300 -0.041 0.000 0.858 24 R HN 0.574 nan 8.270 nan 0.000 0.439 25 R N -0.336 120.106 120.500 -0.097 0.000 2.249 25 R HA -0.086 4.254 4.340 0.000 0.000 0.230 25 R C 0.528 176.775 176.300 -0.089 0.000 1.121 25 R CA 1.782 57.837 56.100 -0.075 0.000 0.997 25 R CB -0.122 30.157 30.300 -0.035 0.000 0.867 25 R HN 0.218 nan 8.270 nan 0.000 0.465 26 D N 0.222 120.555 120.400 -0.112 0.000 2.349 26 D HA 0.089 4.729 4.640 0.000 0.000 0.214 26 D C -0.172 176.040 176.300 -0.148 0.000 1.063 26 D CA -0.039 53.900 54.000 -0.101 0.000 0.847 26 D CB 0.229 40.989 40.800 -0.067 0.000 0.933 26 D HN 0.053 nan 8.370 nan 0.000 0.513 27 L N 3.097 124.182 121.223 -0.230 0.000 2.426 27 L HA 0.201 4.541 4.340 0.000 0.000 0.271 27 L C -1.600 175.178 176.870 -0.152 0.000 1.169 27 L CA -1.311 53.371 54.840 -0.262 0.000 0.836 27 L CB -0.177 41.626 42.059 -0.428 0.000 1.112 27 L HN -0.088 nan 8.230 nan 0.000 0.465 28 P HA 0.200 nan 4.420 nan 0.000 0.276 28 P C -0.143 177.154 177.300 -0.005 0.000 1.244 28 P CA -0.508 62.545 63.100 -0.077 0.000 0.801 28 P CB 0.992 32.622 31.700 -0.117 0.000 1.006 29 A N 1.044 123.874 122.820 0.016 0.000 1.930 29 A HA -0.102 4.218 4.320 0.000 0.000 0.217 29 A C 0.996 178.637 177.584 0.095 0.000 1.175 29 A CA 1.406 53.494 52.037 0.084 0.000 0.627 29 A CB -0.777 18.273 19.000 0.083 0.000 0.815 29 A HN 0.616 nan 8.150 nan 0.000 0.443 30 D N -1.057 119.326 120.400 -0.028 0.000 2.329 30 D HA 0.281 4.921 4.640 0.000 0.000 0.232 30 D C -1.671 174.361 176.300 -0.446 0.000 1.088 30 D CA -2.406 51.485 54.000 -0.181 0.000 0.835 30 D CB 1.505 42.286 40.800 -0.032 0.000 1.078 30 D HN 0.019 nan 8.370 nan 0.000 0.495 31 P HA -0.134 nan 4.420 nan 0.000 0.219 31 P C 1.705 178.737 177.300 -0.446 0.000 1.146 31 P CA 0.672 63.090 63.100 -1.137 0.000 0.808 31 P CB 0.455 31.163 31.700 -1.655 0.000 0.779 32 L N -0.780 120.270 121.223 -0.288 0.000 2.265 32 L HA -0.100 4.240 4.340 0.000 0.000 0.215 32 L C 2.454 179.362 176.870 0.064 0.000 1.117 32 L CA 1.463 56.298 54.840 -0.007 0.000 0.782 32 L CB -1.343 40.774 42.059 0.097 0.000 0.914 32 L HN 0.040 nan 8.230 nan 0.000 0.441 33 T N 0.084 114.601 114.554 -0.063 0.000 2.777 33 T HA -0.164 4.186 4.350 0.000 0.000 0.266 33 T C 1.812 176.450 174.700 -0.102 0.000 1.040 33 T CA 1.067 63.137 62.100 -0.050 0.000 1.141 33 T CB -0.122 68.698 68.868 -0.080 0.000 0.868 33 T HN 0.119 nan 8.240 nan 0.000 0.444 34 L N 0.599 121.670 121.223 -0.254 0.000 2.072 34 L HA 0.173 4.513 4.340 0.000 0.000 0.205 34 L C 1.987 178.676 176.870 -0.302 0.000 1.079 34 L CA 1.451 56.019 54.840 -0.454 0.000 0.752 34 L CB -0.834 40.621 42.059 -1.006 0.000 0.906 34 L HN 0.269 nan 8.230 nan 0.000 0.436 35 F N 0.550 120.402 119.950 -0.163 0.000 2.102 35 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 35 F C 2.516 178.328 175.800 0.020 0.000 1.105 35 F CA 2.076 60.066 58.000 -0.017 0.000 1.239 35 F CB -0.210 38.687 39.000 -0.171 0.000 0.991 35 F HN 0.304 nan 8.300 nan 0.000 0.474 36 E N 0.233 120.460 120.200 0.044 0.000 2.085 36 E HA -0.311 4.039 4.350 0.000 0.000 0.194 36 E C 2.477 179.055 176.600 -0.036 0.000 0.994 36 E CA 1.411 57.840 56.400 0.049 0.000 0.801 36 E CB -0.262 29.554 29.700 0.192 0.000 0.743 36 E HN 0.434 nan 8.360 nan 0.000 0.453 37 R N -0.580 119.918 120.500 -0.003 0.000 2.073 37 R HA -0.160 4.180 4.340 0.000 0.000 0.234 37 R C 2.005 178.374 176.300 0.115 0.000 1.134 37 R CA 1.854 57.983 56.100 0.049 0.000 0.952 37 R CB -0.265 30.079 30.300 0.074 0.000 0.850 37 R HN 0.263 nan 8.270 nan 0.000 0.433 38 W N 0.581 121.777 121.300 -0.175 0.000 2.381 38 W HA -0.118 4.542 4.660 0.000 0.000 0.301 38 W C 1.943 178.132 176.519 -0.550 0.000 1.205 38 W CA 0.411 57.618 57.345 -0.230 0.000 1.285 38 W CB -0.993 28.497 29.460 0.050 0.000 1.133 38 W HN 0.187 nan 8.180 nan 0.000 0.521 39 L N 0.206 121.203 121.223 -0.375 0.000 2.046 39 L HA -0.174 4.166 4.340 0.000 0.000 0.208 39 L C 2.578 179.247 176.870 -0.335 0.000 1.077 39 L CA 2.493 57.018 54.840 -0.525 0.000 0.747 39 L CB -1.430 40.319 42.059 -0.517 0.000 0.896 39 L HN -0.080 nan 8.230 nan 0.000 0.432 40 S N -1.128 114.455 115.700 -0.195 0.000 2.368 40 S HA -0.243 4.227 4.470 0.000 0.000 0.225 40 S C 1.931 176.435 174.600 -0.160 0.000 1.030 40 S CA 1.611 59.739 58.200 -0.121 0.000 0.999 40 S CB -0.231 62.935 63.200 -0.057 0.000 0.844 40 S HN 0.703 nan 8.310 nan 0.000 0.459 41 Q N 0.132 119.815 119.800 -0.195 0.000 2.224 41 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 41 Q C 2.463 178.283 176.000 -0.301 0.000 0.970 41 Q CA 1.169 56.843 55.803 -0.215 0.000 0.865 41 Q CB -0.303 28.308 28.738 -0.211 0.000 0.922 41 Q HN 0.690 nan 8.270 nan 0.000 0.445 42 A N 0.403 122.947 122.820 -0.460 0.000 1.930 42 A HA -0.183 4.137 4.320 0.000 0.000 0.217 42 A C 2.267 179.663 177.584 -0.313 0.000 1.175 42 A CA 1.181 52.894 52.037 -0.541 0.000 0.627 42 A CB -1.054 17.341 19.000 -1.007 0.000 0.815 42 A HN 0.545 nan 8.150 nan 0.000 0.443 43 C N -0.292 118.866 119.300 -0.235 0.000 2.446 43 C HA -0.080 4.381 4.460 0.000 0.000 0.277 43 C C 2.590 177.518 174.990 -0.103 0.000 1.275 43 C CA 1.507 60.450 59.018 -0.124 0.000 1.727 43 C CB -1.088 26.607 27.740 -0.074 0.000 2.010 43 C HN 0.743 nan 8.230 nan 0.000 0.486 44 E N 0.117 120.248 120.200 -0.116 0.000 2.153 44 E HA -0.121 4.229 4.350 0.000 0.000 0.194 44 E C 1.944 178.487 176.600 -0.094 0.000 0.988 44 E CA 1.224 57.570 56.400 -0.090 0.000 0.811 44 E CB -0.164 29.482 29.700 -0.090 0.000 0.746 44 E HN 0.711 nan 8.360 nan 0.000 0.466 45 A N 0.570 123.314 122.820 -0.127 0.000 2.238 45 A HA 0.039 4.359 4.320 0.000 0.000 0.208 45 A C 0.377 177.903 177.584 -0.097 0.000 1.177 45 A CA 0.422 52.389 52.037 -0.117 0.000 0.804 45 A CB -0.124 18.783 19.000 -0.154 0.000 0.823 45 A HN 0.244 nan 8.150 nan 0.000 0.482 46 K N -1.036 119.311 120.400 -0.088 0.000 3.096 46 K HA -0.142 4.178 4.320 0.000 0.000 0.266 46 K C -0.376 176.188 176.600 -0.059 0.000 1.043 46 K CA 0.556 56.807 56.287 -0.061 0.000 0.758 46 K CB -2.366 30.109 32.500 -0.041 0.000 1.260 46 K HN 0.565 nan 8.250 nan 0.000 0.481 47 L N 0.492 121.663 121.223 -0.087 0.000 2.452 47 L HA 0.319 4.659 4.340 0.000 0.000 0.267 47 L C 1.109 177.969 176.870 -0.017 0.000 1.188 47 L CA -0.228 54.571 54.840 -0.069 0.000 0.821 47 L CB 0.586 42.577 42.059 -0.114 0.000 1.102 47 L HN 0.405 nan 8.230 nan 0.000 0.470 48 A N 1.824 124.649 122.820 0.009 0.000 2.440 48 A HA 0.109 4.429 4.320 0.000 0.000 0.251 48 A C 0.170 177.800 177.584 0.076 0.000 1.089 48 A CA -0.363 51.696 52.037 0.037 0.000 0.779 48 A CB -0.074 18.948 19.000 0.036 0.000 1.022 48 A HN 0.913 nan 8.150 nan 0.000 0.492 49 D N 1.937 122.391 120.400 0.090 0.000 2.890 49 D HA -0.138 4.502 4.640 0.000 0.000 0.226 49 D C -1.907 174.514 176.300 0.203 0.000 1.207 49 D CA 0.841 54.922 54.000 0.135 0.000 0.764 49 D CB -0.787 40.091 40.800 0.130 0.000 0.948 49 D HN 0.380 nan 8.370 nan 0.000 0.404 50 P HA -0.139 nan 4.420 nan 0.000 0.222 50 P C 1.584 179.190 177.300 0.510 0.000 1.147 50 P CA 1.400 64.653 63.100 0.256 0.000 0.790 50 P CB 0.134 31.862 31.700 0.046 0.000 0.780 51 T N -4.450 110.341 114.554 0.395 0.000 3.107 51 T HA 0.422 4.772 4.350 0.000 0.000 0.249 51 T C 0.899 175.830 174.700 0.385 0.000 1.096 51 T CA -0.151 62.231 62.100 0.470 0.000 1.012 51 T CB -0.524 68.562 68.868 0.364 0.000 0.977 51 T HN -0.025 nan 8.240 nan 0.000 0.527 55 V N 4.729 124.450 119.914 -0.321 0.000 2.394 55 V HA 0.925 5.045 4.120 0.000 0.000 0.282 55 V C 0.454 176.420 176.094 -0.214 0.000 1.031 55 V CA 0.377 62.481 62.300 -0.327 0.000 0.881 55 V CB 1.550 33.066 31.823 -0.512 0.000 0.982 55 V HN 1.349 nan 8.190 nan 0.000 0.451 56 A N 5.073 127.793 122.820 -0.168 0.000 2.304 56 A HA 0.891 5.211 4.320 0.000 0.000 0.323 56 A C 0.137 177.671 177.584 -0.084 0.000 1.195 56 A CA -0.006 51.969 52.037 -0.104 0.000 0.826 56 A CB 1.260 20.204 19.000 -0.094 0.000 1.184 56 A HN 1.140 nan 8.150 nan 0.000 0.496 57 T N -1.407 113.123 114.554 -0.040 0.000 2.888 57 T HA 0.769 5.119 4.350 0.000 0.000 0.288 57 T C -0.711 174.006 174.700 0.028 0.000 1.063 57 T CA -0.740 61.338 62.100 -0.037 0.000 1.010 57 T CB 1.397 70.225 68.868 -0.067 0.000 1.214 57 T HN 0.712 nan 8.240 nan 0.000 0.533 58 V N 2.211 122.133 119.914 0.013 0.000 2.638 58 V HA 0.489 4.609 4.120 0.000 0.000 0.306 58 V C -0.428 175.690 176.094 0.041 0.000 1.052 58 V CA -0.958 61.375 62.300 0.055 0.000 0.885 58 V CB 1.673 33.504 31.823 0.013 0.000 0.999 58 V HN 1.171 nan 8.190 nan 0.000 0.424 59 D N 2.633 123.101 120.400 0.113 0.000 2.447 59 D HA 0.083 4.723 4.640 0.000 0.000 0.265 59 D C 1.150 177.430 176.300 -0.033 0.000 1.250 59 D CA -0.211 53.816 54.000 0.045 0.000 1.046 59 D CB 0.582 41.461 40.800 0.133 0.000 1.095 59 D HN 0.729 nan 8.370 nan 0.000 0.555 60 E N -0.943 119.165 120.200 -0.153 0.000 2.333 60 E HA -0.247 4.103 4.350 0.000 0.000 0.198 60 E C 0.588 177.001 176.600 -0.311 0.000 1.007 60 E CA 1.047 57.285 56.400 -0.271 0.000 0.845 60 E CB -0.588 28.894 29.700 -0.362 0.000 0.766 60 E HN 0.607 nan 8.360 nan 0.000 0.507 61 H N -0.536 118.559 119.070 0.042 0.000 2.551 61 H HA 0.318 4.874 4.556 0.000 0.000 0.271 61 H C 1.032 176.377 175.328 0.028 0.000 0.984 61 H CA 0.229 56.298 56.048 0.036 0.000 1.164 61 H CB 1.273 31.063 29.762 0.047 0.000 1.437 61 H HN 0.361 nan 8.280 nan 0.000 0.550 62 G N 1.029 109.886 108.800 0.095 0.000 2.141 62 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 62 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 62 G C 0.199 175.139 174.900 0.066 0.000 0.982 62 G CA 0.126 45.262 45.100 0.061 0.000 0.662 62 G HN 0.437 nan 8.290 nan 0.000 0.527 63 Q N 1.490 121.361 119.800 0.118 0.000 2.294 63 Q HA 0.567 4.907 4.340 0.000 0.000 0.257 63 Q C -2.058 173.989 176.000 0.079 0.000 0.955 63 Q CA -2.220 53.628 55.803 0.074 0.000 0.936 63 Q CB 1.497 30.307 28.738 0.121 0.000 1.188 63 Q HN 0.320 nan 8.270 nan 0.000 0.420 64 P HA 0.161 nan 4.420 nan 0.000 0.281 64 P C -1.374 175.845 177.300 -0.136 0.000 1.249 64 P CA -0.165 62.928 63.100 -0.013 0.000 0.810 64 P CB 0.761 32.429 31.700 -0.054 0.000 1.008 65 Y N -0.207 120.066 120.300 -0.045 0.000 2.545 65 Y HA 0.437 4.987 4.550 -0.000 0.000 0.348 65 Y C 0.569 176.425 175.900 -0.072 0.000 1.002 65 Y CA -0.356 57.715 58.100 -0.047 0.000 1.039 65 Y CB 2.634 41.074 38.460 -0.035 0.000 1.271 65 Y HN 0.316 nan 8.280 nan 0.000 0.467 66 Q N 2.958 122.797 119.800 0.065 0.000 2.421 66 Q HA 0.740 5.080 4.340 0.000 0.000 0.280 66 Q C -1.307 174.681 176.000 -0.019 0.000 1.085 66 Q CA -1.431 54.361 55.803 -0.019 0.000 0.807 66 Q CB 3.439 32.137 28.738 -0.067 0.000 1.405 66 Q HN 0.626 nan 8.270 nan 0.000 0.419 67 R N 0.858 121.315 120.500 -0.071 0.000 2.687 67 R HA 0.435 4.775 4.340 0.000 0.000 0.265 67 R C -1.871 174.358 176.300 -0.119 0.000 1.048 67 R CA -0.585 55.475 56.100 -0.066 0.000 0.884 67 R CB 0.259 30.535 30.300 -0.039 0.000 1.258 67 R HN 0.666 nan 8.270 nan 0.000 0.469 68 I N 1.893 122.409 120.570 -0.090 0.000 2.472 68 I HA 0.455 4.625 4.170 0.000 0.000 0.290 68 I C 0.601 176.656 176.117 -0.104 0.000 1.016 68 I CA -0.750 60.484 61.300 -0.111 0.000 1.348 68 I CB 1.596 39.563 38.000 -0.055 0.000 1.417 68 I HN 0.551 nan 8.210 nan 0.000 0.521 69 V N 4.322 124.142 119.914 -0.156 0.000 3.160 69 V HA 0.587 4.707 4.120 0.000 0.000 0.310 69 V C -0.882 175.197 176.094 -0.026 0.000 1.181 69 V CA -1.036 61.207 62.300 -0.096 0.000 1.047 69 V CB 2.094 33.758 31.823 -0.265 0.000 1.068 69 V HN 0.497 nan 8.190 nan 0.000 0.441 70 L N 2.172 123.460 121.223 0.107 0.000 2.295 70 L HA 0.529 4.869 4.340 0.000 0.000 0.285 70 L C -0.355 176.657 176.870 0.237 0.000 1.035 70 L CA -0.754 54.191 54.840 0.176 0.000 0.806 70 L CB 1.594 43.790 42.059 0.228 0.000 1.214 70 L HN 0.684 nan 8.230 nan 0.000 0.426 71 L N 4.239 125.622 121.223 0.267 0.000 2.410 71 L HA 0.132 4.472 4.340 0.000 0.000 0.273 71 L C 0.817 177.903 176.870 0.360 0.000 1.144 71 L CA 0.666 55.709 54.840 0.338 0.000 0.863 71 L CB 0.217 42.553 42.059 0.461 0.000 1.140 71 L HN 0.491 nan 8.230 nan 0.000 0.463 72 K N 3.559 124.170 120.400 0.351 0.000 2.365 72 K HA 0.202 4.522 4.320 0.000 0.000 0.195 72 K C -0.039 176.811 176.600 0.416 0.000 1.079 72 K CA 0.422 56.923 56.287 0.357 0.000 0.979 72 K CB 0.076 32.736 32.500 0.268 0.000 0.929 72 K HN 0.789 nan 8.250 nan 0.000 0.523 73 H N -0.863 118.381 119.070 0.291 0.000 3.068 73 H HA 0.250 4.806 4.556 0.000 0.000 0.342 73 H C -1.815 173.699 175.328 0.309 0.000 1.284 73 H CA -0.713 55.488 56.048 0.256 0.000 1.181 73 H CB 1.412 31.276 29.762 0.169 0.000 1.898 73 H HN -0.044 nan 8.280 nan 0.000 0.540 74 Y N 1.626 121.501 120.300 -0.708 0.000 2.592 74 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 74 Y C -1.886 173.751 175.900 -0.438 0.000 1.136 74 Y CA -0.731 57.142 58.100 -0.379 0.000 1.042 74 Y CB 1.446 39.834 38.460 -0.120 0.000 1.325 74 Y HN 0.765 nan 8.280 nan 0.000 0.457 75 D N -0.060 120.281 120.400 -0.099 0.000 2.851 75 D HA 0.110 4.750 4.640 0.000 0.000 0.339 75 D C 0.565 176.924 176.300 0.098 0.000 1.347 75 D CA -0.177 53.795 54.000 -0.046 0.000 0.888 75 D CB 0.024 40.816 40.800 -0.014 0.000 1.431 75 D HN 0.615 nan 8.370 nan 0.000 0.509 76 E N 0.700 120.961 120.200 0.102 0.000 2.267 76 E HA -0.243 4.107 4.350 0.000 0.000 0.197 76 E C 0.845 177.520 176.600 0.125 0.000 0.998 76 E CA 1.281 57.764 56.400 0.139 0.000 0.830 76 E CB -0.320 29.460 29.700 0.133 0.000 0.751 76 E HN 0.580 nan 8.360 nan 0.000 0.491 77 K N 0.425 120.888 120.400 0.105 0.000 2.365 77 K HA 0.181 4.501 4.320 0.000 0.000 0.197 77 K C 0.777 177.429 176.600 0.087 0.000 1.042 77 K CA 0.606 56.943 56.287 0.085 0.000 0.987 77 K CB 0.369 32.914 32.500 0.075 0.000 0.779 77 K HN 0.326 nan 8.250 nan 0.000 0.484 81 F N 2.355 122.181 119.950 -0.206 0.000 2.613 81 F HA 0.952 5.479 4.527 0.000 0.000 0.314 81 F C -1.624 173.936 175.800 -0.401 0.000 1.075 81 F CA -1.202 56.709 58.000 -0.148 0.000 0.945 81 F CB 1.467 40.453 39.000 -0.023 0.000 1.310 81 F HN 0.376 nan 8.300 nan 0.000 0.467 82 Y N -0.092 120.229 120.300 0.036 0.000 2.509 82 Y HA 0.765 5.314 4.550 -0.000 0.000 0.341 82 Y C 0.431 176.205 175.900 -0.210 0.000 1.038 82 Y CA -0.759 57.203 58.100 -0.230 0.000 1.089 82 Y CB 2.247 40.636 38.460 -0.119 0.000 1.241 82 Y HN 1.010 nan 8.280 nan 0.000 0.468 83 T N 0.404 114.603 114.554 -0.592 0.000 2.693 83 T HA 0.224 4.574 4.350 0.000 0.000 0.304 83 T C -1.820 172.410 174.700 -0.784 0.000 1.471 83 T CA -1.003 60.799 62.100 -0.497 0.000 0.993 83 T CB 1.084 70.012 68.868 0.099 0.000 1.554 83 T HN 0.703 nan 8.240 nan 0.000 0.496 84 N N 1.150 119.735 118.700 -0.191 0.000 2.458 84 N HA 0.327 5.067 4.740 0.000 0.000 0.270 84 N C 1.362 176.912 175.510 0.068 0.000 1.102 84 N CA -0.304 52.806 53.050 0.100 0.000 0.967 84 N CB 0.495 39.160 38.487 0.296 0.000 1.078 84 N HN 0.502 nan 8.380 nan 0.000 0.471 85 L N 2.493 123.763 121.223 0.079 0.000 2.549 85 L HA 0.060 4.400 4.340 0.000 0.000 0.229 85 L C 1.859 178.787 176.870 0.096 0.000 1.158 85 L CA 0.594 55.478 54.840 0.073 0.000 0.842 85 L CB -0.153 41.923 42.059 0.028 0.000 0.952 85 L HN 0.747 nan 8.230 nan 0.000 0.452 86 G N -0.883 107.966 108.800 0.082 0.000 3.126 86 G HA2 -0.005 3.955 3.960 0.000 0.000 0.224 86 G HA3 -0.005 3.955 3.960 0.000 0.000 0.224 86 G C 0.765 175.680 174.900 0.025 0.000 1.142 86 G CA 0.279 45.401 45.100 0.037 0.000 0.759 86 G HN 0.376 nan 8.290 nan 0.000 0.550 87 S N -0.297 115.434 115.700 0.052 0.000 2.596 87 S HA 0.234 4.704 4.470 0.000 0.000 0.260 87 S C 1.413 176.027 174.600 0.023 0.000 1.336 87 S CA -0.370 57.853 58.200 0.038 0.000 0.993 87 S CB 1.319 64.558 63.200 0.066 0.000 0.923 87 S HN 0.298 nan 8.310 nan 0.000 0.567 88 R N 1.358 121.846 120.500 -0.019 0.000 2.075 88 R HA -0.098 4.242 4.340 0.000 0.000 0.232 88 R C 2.408 178.679 176.300 -0.049 0.000 1.126 88 R CA 1.714 57.777 56.100 -0.062 0.000 0.963 88 R CB -0.495 29.713 30.300 -0.153 0.000 0.858 88 R HN 0.899 nan 8.270 nan 0.000 0.435 89 K N 0.662 121.036 120.400 -0.043 0.000 2.097 89 K HA -0.020 4.300 4.320 0.000 0.000 0.206 89 K C 2.080 178.625 176.600 -0.092 0.000 1.049 89 K CA 1.514 57.759 56.287 -0.070 0.000 0.933 89 K CB -0.174 32.294 32.500 -0.052 0.000 0.717 89 K HN 0.082 nan 8.250 nan 0.000 0.442 90 A N 1.590 124.410 122.820 0.000 0.000 1.873 90 A HA -0.193 4.127 4.320 0.000 0.000 0.215 90 A C 2.098 179.708 177.584 0.043 0.000 1.186 90 A CA 1.699 53.771 52.037 0.058 0.000 0.616 90 A CB -0.956 18.168 19.000 0.207 0.000 0.823 90 A HN 0.647 nan 8.150 nan 0.000 0.442 91 H N -0.253 118.795 119.070 -0.035 0.000 2.387 91 H HA -0.106 4.450 4.556 0.000 0.000 0.299 91 H C 2.101 177.382 175.328 -0.078 0.000 1.090 91 H CA 2.221 58.240 56.048 -0.048 0.000 1.332 91 H CB -0.115 29.610 29.762 -0.062 0.000 1.386 91 H HN 0.587 nan 8.280 nan 0.000 0.516 92 Q N -0.298 119.440 119.800 -0.105 0.000 2.079 92 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 92 Q C 2.461 178.349 176.000 -0.188 0.000 0.974 92 Q CA 1.527 57.231 55.803 -0.166 0.000 0.840 92 Q CB 0.104 28.776 28.738 -0.110 0.000 0.898 92 Q HN 0.534 nan 8.270 nan 0.000 0.430 93 I N 0.991 121.440 120.570 -0.201 0.000 2.286 93 I HA -0.260 3.910 4.170 0.000 0.000 0.248 93 I C 1.928 177.952 176.117 -0.154 0.000 1.115 93 I CA 1.184 62.347 61.300 -0.228 0.000 1.392 93 I CB -0.185 37.537 38.000 -0.463 0.000 1.065 93 I HN 0.242 nan 8.210 nan 0.000 0.418 94 E N 0.420 120.539 120.200 -0.134 0.000 2.153 94 E HA -0.242 4.108 4.350 0.000 0.000 0.194 94 E C 1.814 178.329 176.600 -0.142 0.000 0.988 94 E CA 1.074 57.413 56.400 -0.101 0.000 0.811 94 E CB -0.238 29.409 29.700 -0.088 0.000 0.746 94 E HN 0.527 nan 8.360 nan 0.000 0.466 95 N N 0.543 119.117 118.700 -0.210 0.000 2.395 95 N HA -0.090 4.650 4.740 0.000 0.000 0.175 95 N C -0.015 175.419 175.510 -0.127 0.000 1.029 95 N CA 0.470 53.408 53.050 -0.186 0.000 0.897 95 N CB 0.455 38.790 38.487 -0.254 0.000 0.991 95 N HN -0.034 nan 8.380 nan 0.000 0.441 96 N N 0.348 118.975 118.700 -0.122 0.000 2.571 96 N HA 0.211 4.951 4.740 0.000 0.000 0.286 96 N C -2.450 173.004 175.510 -0.093 0.000 1.138 96 N CA -1.470 51.526 53.050 -0.090 0.000 0.859 96 N CB 1.935 40.374 38.487 -0.078 0.000 1.414 96 N HN -0.035 nan 8.380 nan 0.000 0.529 97 P HA 0.011 nan 4.420 nan 0.000 0.237 97 P C -0.376 176.884 177.300 -0.067 0.000 1.178 97 P CA 0.281 63.336 63.100 -0.075 0.000 0.766 97 P CB 0.356 32.029 31.700 -0.045 0.000 0.876 98 R N 1.009 121.474 120.500 -0.058 0.000 2.316 98 R HA 0.340 4.680 4.340 0.000 0.000 0.314 98 R C 0.429 176.696 176.300 -0.056 0.000 1.069 98 R CA -0.209 55.863 56.100 -0.047 0.000 0.959 98 R CB 0.679 30.957 30.300 -0.037 0.000 0.987 98 R HN 0.035 nan 8.270 nan 0.000 0.446 99 V N -1.177 118.705 119.914 -0.053 0.000 3.102 99 V HA 0.746 4.866 4.120 0.000 0.000 0.312 99 V C -0.636 175.420 176.094 -0.064 0.000 1.135 99 V CA -0.855 61.406 62.300 -0.066 0.000 1.022 99 V CB 2.289 34.069 31.823 -0.073 0.000 1.056 99 V HN 0.633 nan 8.190 nan 0.000 0.436 100 S N 1.400 117.047 115.700 -0.088 0.000 2.526 100 S HA 0.849 5.319 4.470 0.000 0.000 0.293 100 S C -1.160 173.351 174.600 -0.148 0.000 1.092 100 S CA -0.693 57.448 58.200 -0.097 0.000 0.980 100 S CB 1.169 64.316 63.200 -0.089 0.000 1.048 100 S HN 0.844 nan 8.310 nan 0.000 0.483 101 L N 4.207 125.330 121.223 -0.166 0.000 2.365 101 L HA 0.712 5.053 4.340 0.000 0.000 0.273 101 L C -0.953 175.747 176.870 -0.283 0.000 1.000 101 L CA -0.766 53.914 54.840 -0.266 0.000 0.819 101 L CB 1.883 43.788 42.059 -0.257 0.000 1.284 101 L HN 0.605 nan 8.230 nan 0.000 0.418 102 L N 2.409 123.398 121.223 -0.391 0.000 2.409 102 L HA 0.569 4.910 4.340 0.000 0.000 0.272 102 L C -1.463 175.106 176.870 -0.502 0.000 0.980 102 L CA -0.214 54.435 54.840 -0.319 0.000 0.826 102 L CB 1.887 43.818 42.059 -0.213 0.000 1.268 102 L HN 0.322 nan 8.230 nan 0.000 0.407 103 F N 6.155 125.867 119.950 -0.398 0.000 2.350 103 F HA 0.384 4.911 4.527 0.000 0.000 0.365 103 F C -1.654 173.828 175.800 -0.530 0.000 1.122 103 F CA -1.902 55.700 58.000 -0.663 0.000 1.139 103 F CB 0.915 39.103 39.000 -1.354 0.000 1.220 103 F HN 0.319 nan 8.300 nan 0.000 0.499 104 P HA -0.024 nan 4.420 nan 0.000 0.237 104 P C -0.383 177.102 177.300 0.308 0.000 1.788 104 P CA -0.071 63.111 63.100 0.135 0.000 1.061 104 P CB -0.107 31.685 31.700 0.154 0.000 1.967 105 W N 1.272 122.667 121.300 0.159 0.000 3.213 105 W HA 0.134 4.794 4.660 0.000 0.000 0.430 105 W C 1.431 177.935 176.519 -0.026 0.000 0.975 105 W CA -0.411 56.949 57.345 0.025 0.000 2.015 105 W CB -1.749 27.753 29.460 0.071 0.000 1.047 105 W HN 0.561 nan 8.180 nan 0.000 0.797 106 H N -2.094 117.084 119.070 0.181 0.000 2.489 106 H HA -0.140 4.416 4.556 0.000 0.000 0.293 106 H C 1.981 177.360 175.328 0.087 0.000 1.066 106 H CA 1.880 57.984 56.048 0.094 0.000 1.305 106 H CB -0.794 28.961 29.762 -0.012 0.000 1.386 106 H HN -0.036 nan 8.280 nan 0.000 0.551 107 T N -0.580 113.827 114.554 -0.244 0.000 2.929 107 T HA -0.077 4.273 4.350 0.000 0.000 0.271 107 T C 1.488 176.153 174.700 -0.058 0.000 1.085 107 T CA 0.999 63.019 62.100 -0.133 0.000 1.125 107 T CB -0.177 68.588 68.868 -0.171 0.000 0.874 107 T HN 0.435 nan 8.240 nan 0.000 0.494 108 L N 0.413 121.608 121.223 -0.047 0.000 2.818 108 L HA 0.360 4.700 4.340 0.000 0.000 0.243 108 L C 0.230 177.086 176.870 -0.023 0.000 1.185 108 L CA -0.143 54.650 54.840 -0.078 0.000 0.988 108 L CB -0.420 41.531 42.059 -0.180 0.000 1.292 108 L HN 0.259 nan 8.230 nan 0.000 0.519 109 E N 0.975 121.234 120.200 0.099 0.000 2.389 109 E HA -0.204 4.146 4.350 0.000 0.000 0.243 109 E C -0.087 176.717 176.600 0.339 0.000 1.154 109 E CA 0.464 57.007 56.400 0.239 0.000 0.723 109 E CB -0.761 29.003 29.700 0.107 0.000 1.261 109 E HN 0.531 nan 8.360 nan 0.000 0.390 110 R N -0.273 120.445 120.500 0.363 0.000 2.774 110 R HA 0.523 4.863 4.340 0.000 0.000 0.272 110 R C -0.729 175.880 176.300 0.514 0.000 1.000 110 R CA -0.677 55.685 56.100 0.437 0.000 0.906 110 R CB 1.826 32.143 30.300 0.029 0.000 1.227 110 R HN 0.018 nan 8.270 nan 0.000 0.468 111 Q N 0.613 120.772 119.800 0.598 0.000 2.377 111 Q HA 0.592 4.933 4.340 0.000 0.000 0.279 111 Q C -1.339 174.889 176.000 0.379 0.000 1.049 111 Q CA -0.893 55.102 55.803 0.319 0.000 0.825 111 Q CB 3.193 31.976 28.738 0.076 0.000 1.401 111 Q HN 0.217 nan 8.270 nan 0.000 0.404 115 I N 3.181 123.739 120.570 -0.021 0.000 2.433 115 I HA 0.934 5.104 4.170 0.000 0.000 0.292 115 I C 0.630 176.753 176.117 0.011 0.000 1.001 115 I CA 0.268 61.563 61.300 -0.008 0.000 1.119 115 I CB 1.413 39.419 38.000 0.010 0.000 1.289 115 I HN 0.920 nan 8.210 nan 0.000 0.438 116 G N 6.205 115.005 108.800 -0.000 0.000 2.489 116 G HA2 0.415 4.375 3.960 0.000 0.000 0.305 116 G HA3 0.415 4.375 3.960 0.000 0.000 0.305 116 G C -1.455 173.443 174.900 -0.003 0.000 1.311 116 G CA -0.606 44.499 45.100 0.009 0.000 0.813 116 G HN 0.275 nan 8.290 nan 0.000 0.480 117 K N 0.183 120.584 120.400 0.000 0.000 2.182 117 K HA 0.723 5.043 4.320 0.000 0.000 0.262 117 K C -0.150 176.451 176.600 0.003 0.000 0.957 117 K CA -0.518 55.764 56.287 -0.008 0.000 0.842 117 K CB 1.983 34.478 32.500 -0.008 0.000 1.099 117 K HN 0.776 nan 8.250 nan 0.000 0.438 118 A N 2.810 125.623 122.820 -0.011 0.000 2.301 118 A HA 0.322 4.642 4.320 0.000 0.000 0.298 118 A C -0.074 177.561 177.584 0.084 0.000 1.185 118 A CA -0.442 51.605 52.037 0.016 0.000 0.830 118 A CB 0.152 19.080 19.000 -0.119 0.000 1.112 118 A HN 0.784 nan 8.150 nan 0.000 0.508 119 E N 3.024 123.296 120.200 0.120 0.000 2.266 119 E HA 0.512 4.862 4.350 0.000 0.000 0.268 119 E C -0.768 175.848 176.600 0.027 0.000 0.879 119 E CA -1.079 55.370 56.400 0.081 0.000 0.762 119 E CB 1.283 30.987 29.700 0.006 0.000 1.199 119 E HN 0.493 nan 8.360 nan 0.000 0.422 120 R N 2.312 122.762 120.500 -0.084 0.000 2.590 120 R HA 0.261 4.601 4.340 0.000 0.000 0.274 120 R C 0.153 176.271 176.300 -0.303 0.000 1.061 120 R CA -0.189 55.684 56.100 -0.379 0.000 1.081 120 R CB 0.361 30.462 30.300 -0.331 0.000 0.984 120 R HN 0.578 nan 8.270 nan 0.000 0.448 121 L N 1.300 122.285 121.223 -0.396 0.000 2.421 121 L HA 0.189 4.529 4.340 0.000 0.000 0.263 121 L C 1.171 177.924 176.870 -0.195 0.000 1.122 121 L CA -0.367 54.315 54.840 -0.262 0.000 0.804 121 L CB 1.085 42.974 42.059 -0.283 0.000 1.150 121 L HN 0.713 nan 8.230 nan 0.000 0.457 122 S N -1.338 114.290 115.700 -0.119 0.000 2.632 122 S HA 0.040 4.510 4.470 0.000 0.000 0.267 122 S C 1.051 175.611 174.600 -0.067 0.000 1.276 122 S CA -0.011 58.138 58.200 -0.086 0.000 0.998 122 S CB 1.395 64.562 63.200 -0.055 0.000 0.953 122 S HN 0.804 nan 8.310 nan 0.000 0.547 123 T N 0.013 114.533 114.554 -0.057 0.000 2.915 123 T HA -0.119 4.231 4.350 0.000 0.000 0.269 123 T C 1.641 176.335 174.700 -0.009 0.000 1.071 123 T CA 1.176 63.250 62.100 -0.043 0.000 1.132 123 T CB -0.678 68.160 68.868 -0.050 0.000 0.878 123 T HN 0.494 nan 8.240 nan 0.000 0.479 124 L N 1.361 122.582 121.223 -0.004 0.000 2.012 124 L HA -0.024 4.316 4.340 0.000 0.000 0.210 124 L C 2.471 179.365 176.870 0.039 0.000 1.073 124 L CA 2.087 56.937 54.840 0.018 0.000 0.748 124 L CB -0.774 41.290 42.059 0.009 0.000 0.891 124 L HN 0.399 nan 8.230 nan 0.000 0.431 125 E N -0.852 119.367 120.200 0.032 0.000 2.051 125 E HA -0.116 4.234 4.350 0.000 0.000 0.192 125 E C 1.128 177.824 176.600 0.159 0.000 0.991 125 E CA 0.868 57.309 56.400 0.068 0.000 0.799 125 E CB -0.350 29.363 29.700 0.022 0.000 0.748 125 E HN 0.333 nan 8.360 nan 0.000 0.449 129 Y N 1.143 121.460 120.300 0.027 0.000 2.200 129 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 129 Y C 1.853 177.704 175.900 -0.082 0.000 1.137 129 Y CA 2.227 60.295 58.100 -0.053 0.000 1.163 129 Y CB -0.240 38.103 38.460 -0.194 0.000 0.988 129 Y HN 0.241 nan 8.280 nan 0.000 0.518 130 F N 0.533 120.329 119.950 -0.257 0.000 2.126 130 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 130 F C 2.103 177.682 175.800 -0.368 0.000 1.096 130 F CA 2.116 59.901 58.000 -0.358 0.000 1.255 130 F CB -0.523 38.299 39.000 -0.296 0.000 0.997 130 F HN 0.165 nan 8.300 nan 0.000 0.479 131 H N -0.922 118.107 119.070 -0.069 0.000 2.547 131 H HA 0.142 4.698 4.556 0.000 0.000 0.266 131 H C 2.115 177.316 175.328 -0.211 0.000 0.988 131 H CA 0.847 56.810 56.048 -0.142 0.000 1.147 131 H CB -0.418 29.345 29.762 0.002 0.000 1.365 131 H HN 0.342 nan 8.280 nan 0.000 0.589 132 S N -0.016 115.561 115.700 -0.203 0.000 2.539 132 S HA 0.082 4.553 4.470 0.000 0.000 0.221 132 S C 0.885 175.312 174.600 -0.288 0.000 0.987 132 S CA -0.753 57.327 58.200 -0.200 0.000 0.929 132 S CB 0.565 63.666 63.200 -0.166 0.000 0.832 132 S HN 0.361 nan 8.310 nan 0.000 0.492 133 R N 0.457 120.699 120.500 -0.429 0.000 2.643 133 R HA 0.652 4.992 4.340 0.000 0.000 0.272 133 R C -3.199 172.934 176.300 -0.277 0.000 0.995 133 R CA -2.212 53.659 56.100 -0.382 0.000 1.032 133 R CB -0.738 29.245 30.300 -0.529 0.000 1.126 133 R HN -0.060 nan 8.270 nan 0.000 0.505 134 P HA -0.051 nan 4.420 nan 0.000 0.264 134 P C -0.008 177.202 177.300 -0.150 0.000 1.173 134 P CA 0.039 63.066 63.100 -0.122 0.000 0.761 134 P CB 0.480 32.139 31.700 -0.068 0.000 0.794 135 R N 1.752 122.189 120.500 -0.105 0.000 2.152 135 R HA -0.101 4.239 4.340 0.000 0.000 0.232 135 R C 1.501 177.781 176.300 -0.034 0.000 1.117 135 R CA 1.405 57.450 56.100 -0.091 0.000 0.981 135 R CB -0.723 29.543 30.300 -0.056 0.000 0.870 135 R HN 0.519 nan 8.270 nan 0.000 0.451 136 D N -0.763 119.640 120.400 0.004 0.000 2.224 136 D HA -0.071 4.569 4.640 0.000 0.000 0.205 136 D C 1.526 177.871 176.300 0.075 0.000 0.965 136 D CA 1.457 55.507 54.000 0.083 0.000 0.852 136 D CB 0.179 41.039 40.800 0.101 0.000 0.947 136 D HN 0.294 nan 8.370 nan 0.000 0.494 137 S N -0.112 115.574 115.700 -0.024 0.000 2.425 137 S HA -0.072 4.398 4.470 0.000 0.000 0.225 137 S C 1.862 176.373 174.600 -0.148 0.000 1.024 137 S CA 0.321 58.483 58.200 -0.064 0.000 0.951 137 S CB -0.137 63.006 63.200 -0.095 0.000 0.796 137 S HN 0.210 nan 8.310 nan 0.000 0.498 138 Q N 0.812 120.461 119.800 -0.251 0.000 2.079 138 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 138 Q C 2.140 178.240 176.000 0.167 0.000 0.974 138 Q CA 1.533 57.107 55.803 -0.383 0.000 0.840 138 Q CB -0.418 28.003 28.738 -0.529 0.000 0.898 138 Q HN 0.603 nan 8.270 nan 0.000 0.430 139 I N 0.086 120.789 120.570 0.222 0.000 2.252 139 I HA -0.153 4.017 4.170 0.000 0.000 0.245 139 I C 2.290 178.692 176.117 0.474 0.000 1.102 139 I CA 1.045 62.608 61.300 0.438 0.000 1.385 139 I CB -0.479 37.726 38.000 0.342 0.000 1.064 139 I HN 0.255 nan 8.210 nan 0.000 0.414 140 G N 0.486 109.483 108.800 0.327 0.000 2.448 140 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 140 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 140 G C 1.833 176.850 174.900 0.195 0.000 1.127 140 G CA 0.714 45.971 45.100 0.262 0.000 0.766 140 G HN 0.479 nan 8.290 nan 0.000 0.552 141 A N -0.035 122.828 122.820 0.071 0.000 2.019 141 A HA -0.040 4.280 4.320 0.000 0.000 0.219 141 A C 2.079 179.745 177.584 0.136 0.000 1.164 141 A CA 1.232 53.171 52.037 -0.163 0.000 0.644 141 A CB -0.530 18.084 19.000 -0.644 0.000 0.805 141 A HN 0.531 nan 8.150 nan 0.000 0.449 142 W N -0.596 120.857 121.300 0.255 0.000 2.518 142 W HA 0.001 4.661 4.660 -0.000 0.000 0.273 142 W C 2.144 178.882 176.519 0.365 0.000 1.247 142 W CA 0.967 58.549 57.345 0.396 0.000 1.288 142 W CB -0.317 29.358 29.460 0.358 0.000 1.107 142 W HN 0.103 nan 8.180 nan 0.000 0.586 143 V N -0.104 120.101 119.914 0.484 0.000 2.219 143 V HA -0.260 3.860 4.120 0.000 0.000 0.248 143 V C 1.318 177.541 176.094 0.214 0.000 1.053 143 V CA 1.800 64.296 62.300 0.327 0.000 1.009 143 V CB -1.255 30.732 31.823 0.273 0.000 0.636 143 V HN 0.046 nan 8.190 nan 0.000 0.445 144 S N -0.471 115.334 115.700 0.175 0.000 2.508 144 S HA 0.290 4.760 4.470 0.000 0.000 0.284 144 S C 0.043 174.644 174.600 0.002 0.000 1.192 144 S CA -0.675 57.579 58.200 0.090 0.000 1.070 144 S CB 0.860 64.117 63.200 0.095 0.000 1.004 144 S HN 0.419 nan 8.310 nan 0.000 0.493 145 K N 4.289 124.656 120.400 -0.056 0.000 2.502 145 K HA 0.119 4.439 4.320 0.000 0.000 0.244 145 K C 0.362 176.931 176.600 -0.051 0.000 1.249 145 K CA -0.203 56.002 56.287 -0.137 0.000 1.193 145 K CB -0.204 32.223 32.500 -0.122 0.000 1.674 145 K HN 0.750 nan 8.250 nan 0.000 0.302 146 Q N 1.321 121.123 119.800 0.003 0.000 2.757 146 Q HA -0.212 4.128 4.340 0.000 0.000 0.366 146 Q C -0.334 175.677 176.000 0.018 0.000 1.083 146 Q CA 1.488 57.321 55.803 0.049 0.000 1.146 146 Q CB 0.187 28.995 28.738 0.118 0.000 1.060 146 Q HN 0.865 nan 8.270 nan 0.000 0.416 147 S N 0.232 115.942 115.700 0.017 0.000 2.427 147 S HA -0.226 4.244 4.470 0.000 0.000 0.253 147 S C 0.156 174.745 174.600 -0.019 0.000 1.246 147 S CA 1.091 59.290 58.200 -0.002 0.000 1.421 147 S CB -1.618 61.573 63.200 -0.014 0.000 1.769 147 S HN 0.980 nan 8.310 nan 0.000 0.620 148 S N 1.809 117.495 115.700 -0.024 0.000 2.592 148 S HA 0.585 5.055 4.470 0.000 0.000 0.271 148 S C 0.040 174.630 174.600 -0.017 0.000 1.326 148 S CA -0.738 57.444 58.200 -0.030 0.000 1.024 148 S CB 0.708 63.885 63.200 -0.038 0.000 0.921 148 S HN 0.420 nan 8.310 nan 0.000 0.527 149 R N 1.226 121.716 120.500 -0.017 0.000 2.442 149 R HA 0.439 4.779 4.340 0.000 0.000 0.291 149 R C -0.017 176.280 176.300 -0.006 0.000 1.069 149 R CA -0.080 56.015 56.100 -0.008 0.000 1.022 149 R CB 0.036 30.331 30.300 -0.009 0.000 0.976 149 R HN 0.772 nan 8.270 nan 0.000 0.443 150 I N -1.363 119.207 120.570 0.000 0.000 2.689 150 I HA 0.337 4.507 4.170 0.000 0.000 0.299 150 I C 0.379 176.499 176.117 0.005 0.000 1.059 150 I CA -0.763 60.538 61.300 0.003 0.000 1.055 150 I CB 2.554 40.559 38.000 0.007 0.000 1.243 150 I HN 0.345 nan 8.210 nan 0.000 0.425 151 S N 3.011 118.715 115.700 0.006 0.000 2.489 151 S HA 0.413 4.883 4.470 0.000 0.000 0.228 151 S C 0.597 175.202 174.600 0.008 0.000 0.995 151 S CA 0.635 58.839 58.200 0.006 0.000 0.934 151 S CB -0.171 63.032 63.200 0.005 0.000 0.771 151 S HN 0.878 nan 8.310 nan 0.000 0.522 152 A N 0.168 122.994 122.820 0.011 0.000 2.605 152 A HA 0.603 4.923 4.320 0.000 0.000 0.294 152 A C 0.508 178.102 177.584 0.015 0.000 1.062 152 A CA -0.724 51.321 52.037 0.012 0.000 0.682 152 A CB 0.671 19.678 19.000 0.013 0.000 1.278 152 A HN 0.055 nan 8.150 nan 0.000 0.410 153 R N 0.716 121.226 120.500 0.015 0.000 2.120 153 R HA -0.113 4.227 4.340 0.000 0.000 0.234 153 R C 1.859 178.173 176.300 0.024 0.000 1.123 153 R CA 2.337 58.448 56.100 0.017 0.000 0.975 153 R CB -0.470 29.838 30.300 0.014 0.000 0.866 153 R HN 1.007 nan 8.270 nan 0.000 0.446 154 G N 1.377 110.192 108.800 0.024 0.000 2.475 154 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 154 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 154 G C 1.424 176.347 174.900 0.037 0.000 1.125 154 G CA 1.034 46.153 45.100 0.030 0.000 0.755 154 G HN 0.320 nan 8.290 nan 0.000 0.565 155 I N 0.225 120.815 120.570 0.033 0.000 2.208 155 I HA -0.184 3.986 4.170 0.000 0.000 0.245 155 I C 2.692 178.841 176.117 0.054 0.000 1.097 155 I CA 0.824 62.146 61.300 0.037 0.000 1.363 155 I CB -0.206 37.811 38.000 0.028 0.000 1.051 155 I HN 0.174 nan 8.210 nan 0.000 0.413 156 L N 0.121 121.376 121.223 0.054 0.000 2.027 156 L HA -0.172 4.168 4.340 0.000 0.000 0.206 156 L C 2.510 179.445 176.870 0.108 0.000 1.074 156 L CA 1.398 56.280 54.840 0.070 0.000 0.745 156 L CB -0.677 41.406 42.059 0.039 0.000 0.898 156 L HN 0.234 nan 8.230 nan 0.000 0.433 157 E N -0.025 120.229 120.200 0.090 0.000 2.077 157 E HA -0.173 4.177 4.350 0.000 0.000 0.193 157 E C 2.335 179.024 176.600 0.148 0.000 0.989 157 E CA 1.527 58.005 56.400 0.129 0.000 0.800 157 E CB -0.103 29.648 29.700 0.085 0.000 0.746 157 E HN 0.349 nan 8.360 nan 0.000 0.452 158 S N 0.780 116.535 115.700 0.092 0.000 2.356 158 S HA -0.128 4.342 4.470 0.000 0.000 0.223 158 S C 1.829 176.467 174.600 0.063 0.000 1.032 158 S CA 0.808 59.046 58.200 0.062 0.000 1.005 158 S CB -0.087 63.136 63.200 0.039 0.000 0.867 158 S HN 0.068 nan 8.310 nan 0.000 0.449 159 K N 0.864 121.316 120.400 0.087 0.000 2.057 159 K HA -0.007 4.313 4.320 0.000 0.000 0.207 159 K C 1.778 178.449 176.600 0.118 0.000 1.049 159 K CA 1.070 57.408 56.287 0.086 0.000 0.931 159 K CB -0.643 31.925 32.500 0.113 0.000 0.714 159 K HN 0.381 nan 8.250 nan 0.000 0.440 160 F N 1.669 121.630 119.950 0.019 0.000 2.102 160 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 160 F C 1.986 177.782 175.800 -0.006 0.000 1.105 160 F CA 1.227 59.241 58.000 0.023 0.000 1.239 160 F CB -0.417 38.606 39.000 0.037 0.000 0.991 160 F HN -0.079 nan 8.300 nan 0.000 0.474 161 L N 0.076 121.256 121.223 -0.072 0.000 2.012 161 L HA -0.237 4.103 4.340 0.000 0.000 0.210 161 L C 2.562 179.309 176.870 -0.204 0.000 1.073 161 L CA 2.038 56.770 54.840 -0.181 0.000 0.748 161 L CB -0.965 41.064 42.059 -0.049 0.000 0.891 161 L HN 0.268 nan 8.230 nan 0.000 0.431 162 E N 0.848 120.963 120.200 -0.142 0.000 2.038 162 E HA -0.244 4.107 4.350 0.000 0.000 0.195 162 E C 2.331 178.766 176.600 -0.275 0.000 1.000 162 E CA 1.410 57.710 56.400 -0.167 0.000 0.803 162 E CB -0.113 29.514 29.700 -0.120 0.000 0.750 162 E HN 0.458 nan 8.360 nan 0.000 0.448 163 L N 0.508 121.541 121.223 -0.317 0.000 2.093 163 L HA -0.123 4.217 4.340 0.000 0.000 0.208 163 L C 2.803 179.413 176.870 -0.432 0.000 1.085 163 L CA 1.261 55.788 54.840 -0.522 0.000 0.755 163 L CB -0.373 41.471 42.059 -0.357 0.000 0.904 163 L HN 0.097 nan 8.230 nan 0.000 0.435 164 K N 0.283 120.441 120.400 -0.404 0.000 2.442 164 K HA -0.220 4.100 4.320 0.000 0.000 0.198 164 K C 1.979 178.447 176.600 -0.220 0.000 1.044 164 K CA 1.351 57.415 56.287 -0.373 0.000 0.948 164 K CB 0.228 32.319 32.500 -0.680 0.000 0.762 164 K HN 0.454 nan 8.250 nan 0.000 0.472 165 Q N -0.761 118.909 119.800 -0.216 0.000 2.477 165 Q HA 0.028 4.368 4.340 0.000 0.000 0.252 165 Q C 1.691 177.614 176.000 -0.129 0.000 0.869 165 Q CA 0.316 56.033 55.803 -0.142 0.000 0.969 165 Q CB -0.159 28.500 28.738 -0.131 0.000 1.144 165 Q HN 0.063 nan 8.270 nan 0.000 0.577 166 K N -0.013 120.256 120.400 -0.219 0.000 2.147 166 K HA -0.067 4.253 4.320 0.000 0.000 0.205 166 K C 1.324 177.863 176.600 -0.102 0.000 1.049 166 K CA 1.345 57.496 56.287 -0.227 0.000 0.936 166 K CB -0.138 32.123 32.500 -0.397 0.000 0.722 166 K HN 0.354 nan 8.250 nan 0.000 0.446 167 F N 0.103 119.961 119.950 -0.152 0.000 2.262 167 F HA -0.066 4.461 4.527 0.000 0.000 0.292 167 F C 1.724 177.463 175.800 -0.100 0.000 1.081 167 F CA 0.352 58.267 58.000 -0.141 0.000 1.355 167 F CB 0.326 39.233 39.000 -0.155 0.000 1.069 167 F HN 0.198 nan 8.300 nan 0.000 0.506 168 Q N 1.368 121.227 119.800 0.097 0.000 2.253 168 Q HA -0.394 3.946 4.340 0.000 0.000 0.186 168 Q C 0.432 176.451 176.000 0.032 0.000 0.624 168 Q CA 1.746 57.566 55.803 0.029 0.000 1.417 168 Q CB -1.547 27.199 28.738 0.014 0.000 1.543 168 Q HN 0.678 nan 8.270 nan 0.000 0.809 169 Q N -2.243 117.602 119.800 0.074 0.000 2.506 169 Q HA -0.206 4.134 4.340 0.000 0.000 0.268 169 Q C 0.766 176.741 176.000 -0.041 0.000 1.002 169 Q CA 1.646 57.458 55.803 0.015 0.000 1.052 169 Q CB -1.670 27.073 28.738 0.008 0.000 1.383 169 Q HN 0.717 nan 8.270 nan 0.000 0.537 170 G N 0.968 109.744 108.800 -0.041 0.000 2.556 170 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 170 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 170 G C 0.877 175.722 174.900 -0.092 0.000 1.156 170 G CA 1.549 46.614 45.100 -0.059 0.000 0.766 170 G HN 0.605 nan 8.290 nan 0.000 0.583 171 E N -2.248 117.871 120.200 -0.136 0.000 2.321 171 E HA 0.078 4.428 4.350 0.000 0.000 0.158 171 E C 0.134 176.650 176.600 -0.140 0.000 0.877 171 E CA 0.288 56.600 56.400 -0.147 0.000 1.344 171 E CB 0.322 29.924 29.700 -0.162 0.000 1.630 171 E HN 0.456 nan 8.360 nan 0.000 0.669 172 V N 3.180 122.924 119.914 -0.283 0.000 4.254 172 V HA -0.144 3.976 4.120 0.000 0.000 0.486 172 V C -2.598 173.492 176.094 -0.006 0.000 0.683 172 V CA 0.799 62.819 62.300 -0.467 0.000 1.904 172 V CB -0.067 31.604 31.823 -0.253 0.000 2.271 172 V HN 0.251 nan 8.190 nan 0.000 0.503 173 P HA 0.239 nan 4.420 nan 0.000 0.272 173 P C -0.350 177.129 177.300 0.298 0.000 1.230 173 P CA -0.600 62.625 63.100 0.209 0.000 0.788 173 P CB 1.064 32.848 31.700 0.140 0.000 0.949 174 L N 3.766 124.945 121.223 -0.074 0.000 2.360 174 L HA 0.360 4.700 4.340 0.000 0.000 0.276 174 L C -2.356 174.143 176.870 -0.618 0.000 1.121 174 L CA -1.928 52.469 54.840 -0.738 0.000 0.845 174 L CB -0.311 41.350 42.059 -0.663 0.000 1.143 174 L HN 0.230 nan 8.230 nan 0.000 0.452 175 P HA 0.152 nan 4.420 nan 0.000 0.271 175 P C 0.294 176.985 177.300 -1.015 0.000 1.216 175 P CA -0.103 61.942 63.100 -1.759 0.000 0.776 175 P CB 0.779 30.936 31.700 -2.572 0.000 0.881 176 S N 1.806 117.069 115.700 -0.728 0.000 2.447 176 S HA -0.151 4.319 4.470 0.000 0.000 0.233 176 S C 1.198 175.660 174.600 -0.230 0.000 1.006 176 S CA 0.723 58.731 58.200 -0.320 0.000 0.957 176 S CB -1.159 61.981 63.200 -0.100 0.000 0.773 176 S HN 0.506 nan 8.310 nan 0.000 0.507 177 F N -1.134 118.741 119.950 -0.125 0.000 2.692 177 F HA 0.517 5.044 4.527 0.000 0.000 0.303 177 F C 0.496 176.301 175.800 0.009 0.000 1.114 177 F CA -2.115 55.853 58.000 -0.053 0.000 1.361 177 F CB -0.526 38.461 39.000 -0.022 0.000 1.063 177 F HN 0.212 nan 8.300 nan 0.000 0.550 178 W N 2.269 123.374 121.300 -0.324 0.000 2.433 178 W HA 0.594 5.254 4.660 -0.000 0.000 0.315 178 W C -0.341 176.086 176.519 -0.154 0.000 1.087 178 W CA -0.458 56.769 57.345 -0.197 0.000 1.205 178 W CB 1.845 31.070 29.460 -0.392 0.000 1.288 178 W HN 0.215 nan 8.180 nan 0.000 0.504 179 G N 1.831 110.251 108.800 -0.633 0.000 2.782 179 G HA2 0.673 4.633 3.960 0.000 0.000 0.304 179 G HA3 0.673 4.633 3.960 0.000 0.000 0.304 179 G C -1.399 173.126 174.900 -0.625 0.000 1.315 179 G CA -0.314 44.486 45.100 -0.500 0.000 0.791 179 G HN 0.685 nan 8.290 nan 0.000 0.519 180 G N -1.722 106.624 108.800 -0.757 0.000 2.692 180 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 180 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 180 G C -2.055 172.117 174.900 -1.213 0.000 1.423 180 G CA -0.647 43.842 45.100 -1.018 0.000 0.843 180 G HN 0.464 nan 8.290 nan 0.000 0.486 181 F N -0.385 118.973 119.950 -0.987 0.000 2.565 181 F HA 0.676 5.203 4.527 0.000 0.000 0.313 181 F C 0.338 175.761 175.800 -0.629 0.000 1.091 181 F CA -0.872 56.667 58.000 -0.768 0.000 0.915 181 F CB 2.859 41.339 39.000 -0.868 0.000 1.208 181 F HN 0.413 nan 8.300 nan 0.000 0.453 182 R N 2.240 122.651 120.500 -0.148 0.000 2.343 182 R HA 0.726 5.066 4.340 0.000 0.000 0.320 182 R C -1.977 174.333 176.300 0.017 0.000 0.956 182 R CA -0.501 55.559 56.100 -0.066 0.000 0.836 182 R CB 1.439 31.709 30.300 -0.050 0.000 1.151 182 R HN 0.566 nan 8.270 nan 0.000 0.450 183 V N 4.726 124.676 119.914 0.060 0.000 2.383 183 V HA 0.174 4.294 4.120 0.000 0.000 0.275 183 V C 0.375 176.499 176.094 0.050 0.000 1.036 183 V CA -0.550 61.789 62.300 0.065 0.000 0.889 183 V CB 1.184 33.062 31.823 0.092 0.000 0.985 183 V HN 0.992 nan 8.190 nan 0.000 0.459 184 S N 5.990 121.713 115.700 0.038 0.000 2.584 184 S HA 0.431 4.901 4.470 0.000 0.000 0.270 184 S C -0.196 174.438 174.600 0.057 0.000 1.346 184 S CA -0.558 57.668 58.200 0.042 0.000 1.018 184 S CB 0.426 63.641 63.200 0.025 0.000 0.899 184 S HN 0.522 nan 8.310 nan 0.000 0.542 185 L N 2.041 123.321 121.223 0.095 0.000 2.407 185 L HA 0.334 4.674 4.340 0.000 0.000 0.261 185 L C 1.116 178.109 176.870 0.205 0.000 1.108 185 L CA -0.205 54.738 54.840 0.172 0.000 0.995 185 L CB -0.224 42.009 42.059 0.289 0.000 1.349 185 L HN 0.849 nan 8.230 nan 0.000 0.423 186 E N 1.233 121.509 120.200 0.127 0.000 2.140 186 E HA 0.035 4.385 4.350 0.000 0.000 0.191 186 E C -0.035 176.685 176.600 0.200 0.000 0.973 186 E CA 0.672 57.129 56.400 0.094 0.000 0.829 186 E CB 0.426 30.151 29.700 0.043 0.000 0.781 186 E HN 0.610 nan 8.360 nan 0.000 0.466 187 Q N 0.225 120.151 119.800 0.209 0.000 2.340 187 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 187 Q C -1.204 174.872 176.000 0.127 0.000 1.048 187 Q CA -0.263 55.680 55.803 0.234 0.000 0.832 187 Q CB 2.905 31.727 28.738 0.140 0.000 1.373 187 Q HN 0.006 nan 8.270 nan 0.000 0.409 188 I N 1.466 122.095 120.570 0.098 0.000 2.478 188 I HA 0.342 4.512 4.170 0.000 0.000 0.287 188 I C -0.805 175.265 176.117 -0.079 0.000 1.042 188 I CA -0.472 60.741 61.300 -0.145 0.000 1.067 188 I CB 2.099 39.873 38.000 -0.377 0.000 1.233 188 I HN 0.594 nan 8.210 nan 0.000 0.431 189 E N 6.220 126.318 120.200 -0.169 0.000 2.187 189 E HA 0.568 4.918 4.350 0.000 0.000 0.268 189 E C -1.726 174.791 176.600 -0.138 0.000 0.896 189 E CA -0.554 55.850 56.400 0.008 0.000 0.766 189 E CB 1.538 31.288 29.700 0.083 0.000 1.142 189 E HN 0.319 nan 8.360 nan 0.000 0.408 190 F N 3.419 123.502 119.950 0.221 0.000 2.469 190 F HA 0.478 5.005 4.527 0.000 0.000 0.332 190 F C -0.637 175.443 175.800 0.466 0.000 1.103 190 F CA -0.653 57.508 58.000 0.268 0.000 0.979 190 F CB 1.115 40.122 39.000 0.012 0.000 1.137 190 F HN 0.470 nan 8.300 nan 0.000 0.463 191 W N 4.536 126.173 121.300 0.561 0.000 2.739 191 W HA 0.589 5.249 4.660 0.000 0.000 0.331 191 W C -1.573 175.213 176.519 0.445 0.000 1.049 191 W CA -0.576 57.006 57.345 0.396 0.000 1.234 191 W CB 1.470 31.064 29.460 0.225 0.000 1.404 191 W HN 0.494 nan 8.180 nan 0.000 0.477 192 Q N 4.393 124.139 119.800 -0.091 0.000 2.271 192 Q HA 0.470 4.810 4.340 0.000 0.000 0.268 192 Q C 0.189 175.769 176.000 -0.700 0.000 1.021 192 Q CA -0.814 54.875 55.803 -0.189 0.000 0.802 192 Q CB 1.755 30.547 28.738 0.091 0.000 1.282 192 Q HN 0.759 nan 8.270 nan 0.000 0.431 193 G N 1.493 109.883 108.800 -0.683 0.000 2.287 193 G HA2 0.342 4.302 3.960 0.000 0.000 0.235 193 G HA3 0.342 4.302 3.960 0.000 0.000 0.235 193 G C 0.017 174.841 174.900 -0.126 0.000 1.258 193 G CA 0.449 45.259 45.100 -0.485 0.000 0.884 193 G HN 0.609 nan 8.290 nan 0.000 0.518 194 G N 0.499 109.379 108.800 0.132 0.000 2.537 194 G HA2 0.556 4.516 3.960 0.000 0.000 0.308 194 G HA3 0.556 4.516 3.960 0.000 0.000 0.308 194 G C -0.417 174.455 174.900 -0.046 0.000 1.237 194 G CA -0.686 44.405 45.100 -0.013 0.000 0.968 194 G HN 0.758 nan 8.290 nan 0.000 0.481 195 E N 0.005 120.128 120.200 -0.129 0.000 2.442 195 E HA 0.025 4.375 4.350 0.000 0.000 0.262 195 E C -0.044 176.407 176.600 -0.248 0.000 1.004 195 E CA -0.112 56.122 56.400 -0.277 0.000 0.928 195 E CB 0.088 29.539 29.700 -0.415 0.000 0.937 195 E HN 0.662 nan 8.360 nan 0.000 0.446 196 H N 2.150 121.202 119.070 -0.030 0.000 2.958 196 H HA -0.225 4.331 4.556 0.000 0.000 0.274 196 H C 0.855 176.131 175.328 -0.087 0.000 1.184 196 H CA 1.142 57.164 56.048 -0.044 0.000 1.143 196 H CB -1.625 28.109 29.762 -0.047 0.000 1.297 196 H HN 0.813 nan 8.280 nan 0.000 0.356 197 R N -0.489 119.991 120.500 -0.033 0.000 3.878 197 R HA -0.160 4.180 4.340 0.000 0.000 0.330 197 R C -0.958 174.979 176.300 -0.605 0.000 1.186 197 R CA 1.111 57.071 56.100 -0.232 0.000 0.885 197 R CB -1.878 28.389 30.300 -0.056 0.000 1.377 197 R HN 0.505 nan 8.270 nan 0.000 0.523 198 L N 2.517 123.530 121.223 -0.350 0.000 2.352 198 L HA 0.323 4.663 4.340 0.000 0.000 0.272 198 L C 0.238 176.931 176.870 -0.294 0.000 1.109 198 L CA -0.693 53.978 54.840 -0.282 0.000 0.952 198 L CB 0.384 42.388 42.059 -0.092 0.000 1.314 198 L HN 0.257 nan 8.230 nan 0.000 0.427 199 H N 0.617 119.600 119.070 -0.145 0.000 2.707 199 H HA 0.122 4.678 4.556 0.000 0.000 0.359 199 H C -0.446 174.688 175.328 -0.323 0.000 1.113 199 H CA -0.533 55.300 56.048 -0.358 0.000 1.422 199 H CB 0.956 30.346 29.762 -0.619 0.000 1.443 199 H HN 0.381 nan 8.280 nan 0.000 0.591 200 D N 2.791 123.062 120.400 -0.215 0.000 2.249 200 D HA 0.212 4.852 4.640 0.000 0.000 0.246 200 D C 0.016 176.233 176.300 -0.137 0.000 1.114 200 D CA -0.177 53.735 54.000 -0.147 0.000 0.854 200 D CB 1.193 42.003 40.800 0.018 0.000 1.132 200 D HN 0.456 nan 8.370 nan 0.000 0.461 201 R N 2.076 122.455 120.500 -0.201 0.000 2.575 201 R HA 0.512 4.852 4.340 0.000 0.000 0.293 201 R C -0.951 175.198 176.300 -0.252 0.000 0.983 201 R CA -0.703 55.379 56.100 -0.030 0.000 0.887 201 R CB 1.721 32.059 30.300 0.064 0.000 1.184 201 R HN 0.277 nan 8.270 nan 0.000 0.445 202 F N 2.547 122.629 119.950 0.220 0.000 2.539 202 F HA 0.376 4.903 4.527 0.000 0.000 0.318 202 F C -0.706 175.249 175.800 0.258 0.000 1.135 202 F CA -1.059 57.042 58.000 0.169 0.000 0.915 202 F CB 1.934 40.997 39.000 0.105 0.000 1.176 202 F HN 0.220 nan 8.300 nan 0.000 0.440 203 L N 5.018 126.444 121.223 0.339 0.000 2.287 203 L HA 0.518 4.858 4.340 0.000 0.000 0.287 203 L C -1.684 175.360 176.870 0.291 0.000 1.022 203 L CA -0.597 54.424 54.840 0.301 0.000 0.814 203 L CB 0.366 42.539 42.059 0.190 0.000 1.217 203 L HN 0.407 nan 8.230 nan 0.000 0.420 204 Y N 3.728 124.155 120.300 0.211 0.000 2.328 204 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 204 Y C 0.029 176.153 175.900 0.374 0.000 1.008 204 Y CA -0.117 58.121 58.100 0.230 0.000 1.129 204 Y CB 1.459 39.906 38.460 -0.021 0.000 1.185 204 Y HN 0.592 nan 8.280 nan 0.000 0.476 205 Q N 2.998 123.130 119.800 0.553 0.000 2.330 205 Q HA 0.458 4.798 4.340 0.000 0.000 0.269 205 Q C -0.921 175.261 176.000 0.303 0.000 1.022 205 Q CA -1.263 54.782 55.803 0.403 0.000 0.796 205 Q CB 1.061 29.924 28.738 0.210 0.000 1.271 205 Q HN 0.552 nan 8.270 nan 0.000 0.450 206 R N 2.733 123.264 120.500 0.053 0.000 2.421 206 R HA 0.121 4.461 4.340 0.000 0.000 0.305 206 R C -1.216 174.964 176.300 -0.200 0.000 1.039 206 R CA 0.556 56.392 56.100 -0.440 0.000 1.003 206 R CB 0.345 30.284 30.300 -0.601 0.000 0.959 206 R HN 0.716 nan 8.270 nan 0.000 0.427 207 E N 4.204 124.286 120.200 -0.196 0.000 2.294 207 E HA 0.148 4.498 4.350 0.000 0.000 0.272 207 E C -1.001 175.534 176.600 -0.109 0.000 0.896 207 E CA -0.623 55.716 56.400 -0.102 0.000 0.802 207 E CB 0.574 30.256 29.700 -0.030 0.000 1.267 207 E HN 0.709 nan 8.360 nan 0.000 0.406 208 N N 4.605 123.248 118.700 -0.096 0.000 2.696 208 N HA -0.183 4.557 4.740 0.000 0.000 0.256 208 N C -0.944 174.506 175.510 -0.099 0.000 1.031 208 N CA 1.516 54.518 53.050 -0.079 0.000 0.730 208 N CB -0.918 37.541 38.487 -0.048 0.000 0.894 208 N HN 0.841 nan 8.380 nan 0.000 0.544 209 D N -2.949 117.365 120.400 -0.144 0.000 2.837 209 D HA -0.187 4.453 4.640 0.000 0.000 0.230 209 D C 0.314 176.510 176.300 -0.173 0.000 1.152 209 D CA 1.718 55.626 54.000 -0.154 0.000 0.736 209 D CB -1.170 39.578 40.800 -0.086 0.000 1.084 209 D HN 0.872 nan 8.370 nan 0.000 0.429 210 A N -1.421 121.254 122.820 -0.242 0.000 2.568 210 A HA 0.718 5.038 4.320 0.000 0.000 0.291 210 A C -1.605 175.813 177.584 -0.278 0.000 1.159 210 A CA -0.945 50.984 52.037 -0.180 0.000 0.679 210 A CB 1.053 20.034 19.000 -0.032 0.000 1.285 210 A HN 0.058 nan 8.150 nan 0.000 0.428 211 W N 0.859 122.207 121.300 0.081 0.000 2.417 211 W HA 0.621 5.281 4.660 -0.000 0.000 0.315 211 W C 0.240 176.800 176.519 0.068 0.000 1.045 211 W CA -0.257 57.162 57.345 0.122 0.000 1.221 211 W CB 1.732 31.340 29.460 0.247 0.000 1.309 211 W HN 0.689 nan 8.180 nan 0.000 0.453 212 K N 4.337 124.912 120.400 0.291 0.000 2.211 212 K HA 0.582 4.902 4.320 0.000 0.000 0.275 212 K C -0.822 175.844 176.600 0.110 0.000 1.024 212 K CA -0.359 56.017 56.287 0.150 0.000 0.887 212 K CB 0.658 33.221 32.500 0.105 0.000 1.084 212 K HN 0.530 nan 8.250 nan 0.000 0.463 213 I N 3.704 124.268 120.570 -0.011 0.000 2.404 213 I HA 0.297 4.467 4.170 0.000 0.000 0.293 213 I C -0.591 175.538 176.117 0.021 0.000 0.992 213 I CA -0.723 60.501 61.300 -0.127 0.000 1.149 213 I CB 1.752 39.519 38.000 -0.388 0.000 1.315 213 I HN 0.564 nan 8.210 nan 0.000 0.446 214 D N 5.416 125.875 120.400 0.099 0.000 2.819 214 D HA 0.269 4.909 4.640 0.000 0.000 0.232 214 D C -0.836 175.536 176.300 0.120 0.000 1.160 214 D CA -0.667 53.402 54.000 0.115 0.000 0.858 214 D CB 3.004 43.846 40.800 0.069 0.000 1.610 214 D HN 0.433 nan 8.370 nan 0.000 0.481 215 R N 2.154 122.649 120.500 -0.009 0.000 2.441 215 R HA 0.492 4.832 4.340 0.000 0.000 0.284 215 R C -0.830 175.354 176.300 -0.194 0.000 1.070 215 R CA -0.311 55.547 56.100 -0.404 0.000 1.047 215 R CB 0.654 30.665 30.300 -0.482 0.000 1.016 215 R HN 0.380 nan 8.270 nan 0.000 0.477 216 L N 3.084 124.190 121.223 -0.195 0.000 2.346 216 L HA 0.531 4.871 4.340 0.000 0.000 0.274 216 L C 0.059 176.891 176.870 -0.063 0.000 1.007 216 L CA -1.273 53.528 54.840 -0.066 0.000 0.818 216 L CB 1.904 43.969 42.059 0.009 0.000 1.284 216 L HN 0.777 nan 8.230 nan 0.000 0.424 217 A N 3.916 126.722 122.820 -0.024 0.000 2.477 217 A HA 0.493 4.813 4.320 0.000 0.000 0.246 217 A C -1.994 175.612 177.584 0.037 0.000 1.078 217 A CA -0.753 51.277 52.037 -0.011 0.000 0.770 217 A CB -0.534 18.465 19.000 -0.002 0.000 1.011 217 A HN 0.530 nan 8.150 nan 0.000 0.494 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.190 63.100 0.149 0.000 0.800 218 P CB 0.000 31.766 31.700 0.110 0.000 0.726