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 2b6c_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLQFQKNPET AAKXSAYXKH QFVFAGIPAP ERQALSKQLL KESHTWPKEK DATA SEQUENCE LCQEIEAYYQ KTEREYQYVA IDLALQNVQR FSLEEVVAFK AYVPQKAWWD DATA SEQUENCE SVDAWRKFFG SWVALHLTEL PTIFALFYGA ENFWNRRVAL NLQLXLKEKT DATA SEQUENCE NQDLLKKAII YDRTTEEFFI QKAIGWSLRQ YSKTNPQWVE ELXKELVLSP DATA SEQUENCE LAQREGSKYL AKA 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 0.000 174.716 174.700 0.026 0.000 1.109 3 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 3 T CB 0.000 68.527 68.868 -0.569 0.000 0.612 4 L N 1.124 122.478 121.223 0.219 0.000 2.543 4 L HA 0.412 4.751 4.340 -0.002 0.000 0.285 4 L C 0.192 177.076 176.870 0.023 0.000 1.236 4 L CA 0.884 55.787 54.840 0.105 0.000 0.871 4 L CB 0.256 42.352 42.059 0.060 0.000 1.121 4 L HN 0.930 nan 8.230 nan 0.000 0.501 5 Q N 4.041 123.811 119.800 -0.050 0.000 2.290 5 Q HA 0.381 4.719 4.340 -0.002 0.000 0.269 5 Q C -1.573 174.441 176.000 0.023 0.000 1.016 5 Q CA -0.488 55.324 55.803 0.016 0.000 0.754 5 Q CB 0.960 29.722 28.738 0.040 0.000 1.247 5 Q HN 0.685 nan 8.270 nan 0.000 0.451 6 F N 2.019 122.099 119.950 0.217 0.000 2.410 6 F HA 0.228 4.754 4.527 -0.002 0.000 0.348 6 F C 0.991 176.827 175.800 0.061 0.000 1.106 6 F CA -0.625 57.403 58.000 0.046 0.000 1.163 6 F CB 1.003 39.920 39.000 -0.139 0.000 1.129 6 F HN 0.341 nan 8.300 nan 0.000 0.516 7 Q N 2.381 122.325 119.800 0.240 0.000 2.392 7 Q HA 0.041 4.379 4.340 -0.002 0.000 0.262 7 Q C -0.241 175.830 176.000 0.119 0.000 1.003 7 Q CA -0.285 55.604 55.803 0.144 0.000 0.888 7 Q CB 0.986 29.785 28.738 0.102 0.000 1.260 7 Q HN 0.389 nan 8.270 nan 0.000 0.435 8 K N 2.035 122.491 120.400 0.093 0.000 2.339 8 K HA 0.066 4.384 4.320 -0.002 0.000 0.286 8 K C -0.922 175.707 176.600 0.048 0.000 1.050 8 K CA 0.323 56.653 56.287 0.072 0.000 0.956 8 K CB 0.331 32.874 32.500 0.072 0.000 0.990 8 K HN 0.426 nan 8.250 nan 0.000 0.475 9 N N 6.932 125.651 118.700 0.033 0.000 2.817 9 N HA 0.154 4.893 4.740 -0.002 0.000 0.234 9 N C -2.156 173.369 175.510 0.025 0.000 1.066 9 N CA -1.614 51.448 53.050 0.020 0.000 0.926 9 N CB 1.338 39.825 38.487 0.000 0.000 1.176 9 N HN 0.457 nan 8.380 nan 0.000 0.506 10 P HA -0.197 nan 4.420 nan 0.000 0.218 10 P C 0.569 177.887 177.300 0.031 0.000 1.148 10 P CA 1.340 64.463 63.100 0.038 0.000 0.822 10 P CB 0.365 32.087 31.700 0.036 0.000 0.784 11 E N -0.968 119.243 120.200 0.019 0.000 2.008 11 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 11 E C 1.984 178.582 176.600 -0.003 0.000 0.986 11 E CA 1.539 57.945 56.400 0.010 0.000 0.807 11 E CB -2.070 27.633 29.700 0.005 0.000 0.766 11 E HN 0.085 nan 8.360 nan 0.000 0.450 12 T N 1.021 115.567 114.554 -0.013 0.000 2.737 12 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 12 T C 1.976 176.646 174.700 -0.049 0.000 1.040 12 T CA 1.629 63.707 62.100 -0.037 0.000 1.142 12 T CB -0.568 68.277 68.868 -0.039 0.000 0.861 12 T HN 0.345 nan 8.240 nan 0.000 0.456 13 A N 1.467 124.285 122.820 -0.004 0.000 1.908 13 A HA 0.101 4.419 4.320 -0.002 0.000 0.218 13 A C 2.667 180.264 177.584 0.021 0.000 1.181 13 A CA 1.937 54.000 52.037 0.044 0.000 0.627 13 A CB -1.130 17.927 19.000 0.094 0.000 0.818 13 A HN 0.533 nan 8.150 nan 0.000 0.445 14 A N -0.322 122.510 122.820 0.020 0.000 1.930 14 A HA -0.004 4.314 4.320 -0.002 0.000 0.217 14 A C 1.494 179.054 177.584 -0.040 0.000 1.175 14 A CA 1.255 53.305 52.037 0.022 0.000 0.627 14 A CB -0.268 18.761 19.000 0.049 0.000 0.815 14 A HN 0.568 nan 8.150 nan 0.000 0.443 18 A N 1.190 123.710 122.820 -0.500 0.000 1.908 18 A HA 0.099 4.417 4.320 -0.002 0.000 0.218 18 A C 1.046 178.609 177.584 -0.035 0.000 1.181 18 A CA 1.491 53.275 52.037 -0.422 0.000 0.627 18 A CB -1.149 17.781 19.000 -0.117 0.000 0.818 18 A HN 0.819 nan 8.150 nan 0.000 0.445 22 H N 0.249 119.275 119.070 -0.073 0.000 2.921 22 H HA -0.156 4.399 4.556 -0.003 0.000 0.281 22 H C 0.875 176.033 175.328 -0.284 0.000 1.165 22 H CA 1.036 57.023 56.048 -0.100 0.000 1.151 22 H CB -0.653 29.068 29.762 -0.067 0.000 1.311 22 H HN 0.243 nan 8.280 nan 0.000 0.361 23 Q N -0.510 119.019 119.800 -0.451 0.000 2.291 23 Q HA 0.088 4.426 4.340 -0.002 0.000 0.205 23 Q C 0.432 175.651 176.000 -1.301 0.000 0.970 23 Q CA 1.168 56.384 55.803 -0.978 0.000 0.876 23 Q CB 0.220 28.058 28.738 -1.500 0.000 0.935 23 Q HN 0.421 nan 8.270 nan 0.000 0.455 24 F N -1.954 117.898 119.950 -0.163 0.000 2.613 24 F HA 0.364 4.889 4.527 -0.003 0.000 0.310 24 F C -0.242 175.502 175.800 -0.093 0.000 1.085 24 F CA -1.402 56.471 58.000 -0.211 0.000 0.945 24 F CB 1.204 39.930 39.000 -0.457 0.000 1.298 24 F HN -0.474 nan 8.300 nan 0.000 0.455 25 V N 2.166 122.111 119.914 0.051 0.000 2.649 25 V HA 0.269 4.387 4.120 -0.002 0.000 0.292 25 V C -0.543 175.500 176.094 -0.085 0.000 1.055 25 V CA -0.253 62.090 62.300 0.072 0.000 1.023 25 V CB 0.721 32.569 31.823 0.043 0.000 0.992 25 V HN 0.482 nan 8.190 nan 0.000 0.480 26 F N 1.229 121.180 119.950 0.001 0.000 2.538 26 F HA 0.634 5.160 4.527 -0.002 0.000 0.325 26 F C 1.041 176.818 175.800 -0.038 0.000 1.066 26 F CA -0.279 57.693 58.000 -0.048 0.000 0.946 26 F CB 1.930 40.903 39.000 -0.046 0.000 1.199 26 F HN 0.501 nan 8.300 nan 0.000 0.473 27 A N 1.501 124.364 122.820 0.071 0.000 1.968 27 A HA 0.359 4.677 4.320 -0.002 0.000 0.217 27 A C 1.406 179.016 177.584 0.043 0.000 1.169 27 A CA 1.077 53.139 52.037 0.043 0.000 0.638 27 A CB -1.010 17.971 19.000 -0.031 0.000 0.812 27 A HN 1.640 nan 8.150 nan 0.000 0.446 28 G N -0.996 107.840 108.800 0.061 0.000 2.309 28 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.183 28 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.183 28 G C -0.275 174.590 174.900 -0.057 0.000 1.063 28 G CA -0.045 45.063 45.100 0.014 0.000 0.768 28 G HN 0.446 nan 8.290 nan 0.000 0.490 29 I N 0.822 121.331 120.570 -0.102 0.000 2.420 29 I HA 0.244 4.413 4.170 -0.002 0.000 0.282 29 I C -2.065 173.980 176.117 -0.121 0.000 1.019 29 I CA -2.092 59.095 61.300 -0.188 0.000 1.130 29 I CB 1.772 39.498 38.000 -0.458 0.000 1.262 29 I HN -0.101 nan 8.210 nan 0.000 0.454 30 P HA 0.025 nan 4.420 nan 0.000 0.267 30 P C 0.813 178.078 177.300 -0.059 0.000 1.201 30 P CA 0.097 63.165 63.100 -0.054 0.000 0.775 30 P CB 0.927 32.595 31.700 -0.053 0.000 0.854 31 A N 5.125 127.920 122.820 -0.043 0.000 1.884 31 A HA -0.177 4.141 4.320 -0.002 0.000 0.219 31 A C -0.416 177.136 177.584 -0.054 0.000 1.197 31 A CA 2.054 54.056 52.037 -0.058 0.000 0.637 31 A CB -2.545 16.412 19.000 -0.071 0.000 0.827 31 A HN 0.508 nan 8.150 nan 0.000 0.450 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 1.103 178.383 177.300 -0.033 0.000 1.150 32 P CA 1.513 64.594 63.100 -0.032 0.000 0.837 32 P CB -0.130 31.555 31.700 -0.025 0.000 0.786 33 E N -0.602 119.570 120.200 -0.046 0.000 2.072 33 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 33 E C 2.302 178.864 176.600 -0.064 0.000 0.985 33 E CA 0.563 56.933 56.400 -0.050 0.000 0.801 33 E CB -0.302 29.359 29.700 -0.065 0.000 0.750 33 E HN 0.135 nan 8.360 nan 0.000 0.452 34 R N 0.768 121.202 120.500 -0.110 0.000 2.081 34 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 34 R C 2.260 178.558 176.300 -0.004 0.000 1.131 34 R CA 1.302 57.327 56.100 -0.126 0.000 0.960 34 R CB 0.091 30.299 30.300 -0.154 0.000 0.856 34 R HN 0.125 nan 8.270 nan 0.000 0.436 35 Q N -0.024 119.767 119.800 -0.016 0.000 2.096 35 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 35 Q C 2.059 178.067 176.000 0.013 0.000 0.982 35 Q CA 1.793 57.594 55.803 -0.003 0.000 0.850 35 Q CB -0.427 28.301 28.738 -0.016 0.000 0.901 35 Q HN 0.424 nan 8.270 nan 0.000 0.422 36 A N 0.754 123.581 122.820 0.012 0.000 1.902 36 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 36 A C 2.273 179.886 177.584 0.048 0.000 1.181 36 A CA 1.173 53.224 52.037 0.023 0.000 0.623 36 A CB -0.710 18.299 19.000 0.015 0.000 0.818 36 A HN 0.323 nan 8.150 nan 0.000 0.443 37 L N 0.245 121.515 121.223 0.080 0.000 2.141 37 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 37 L C 2.467 179.420 176.870 0.137 0.000 1.094 37 L CA 1.493 56.419 54.840 0.143 0.000 0.763 37 L CB -0.265 41.954 42.059 0.266 0.000 0.908 37 L HN 0.565 nan 8.230 nan 0.000 0.437 38 S N -1.613 114.158 115.700 0.118 0.000 2.577 38 S HA 0.008 4.477 4.470 -0.002 0.000 0.219 38 S C 1.656 176.264 174.600 0.013 0.000 0.962 38 S CA -0.325 57.909 58.200 0.057 0.000 0.921 38 S CB 0.100 63.330 63.200 0.050 0.000 0.789 38 S HN 0.268 nan 8.310 nan 0.000 0.497 39 K N 1.174 121.587 120.400 0.022 0.000 2.026 39 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 39 K C 2.248 178.849 176.600 0.002 0.000 1.048 39 K CA 1.550 57.842 56.287 0.007 0.000 0.929 39 K CB -0.200 32.308 32.500 0.013 0.000 0.713 39 K HN 0.271 nan 8.250 nan 0.000 0.439 40 Q N 0.890 120.700 119.800 0.016 0.000 2.084 40 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 40 Q C 1.971 177.977 176.000 0.009 0.000 0.978 40 Q CA 1.275 57.090 55.803 0.020 0.000 0.844 40 Q CB -0.322 28.439 28.738 0.039 0.000 0.898 40 Q HN 0.331 nan 8.270 nan 0.000 0.426 41 L N -0.416 120.817 121.223 0.017 0.000 2.012 41 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 41 L C 1.905 178.689 176.870 -0.144 0.000 1.073 41 L CA 1.690 56.539 54.840 0.015 0.000 0.748 41 L CB -0.466 41.613 42.059 0.034 0.000 0.891 41 L HN 0.299 nan 8.230 nan 0.000 0.431 42 L N -0.761 120.375 121.223 -0.145 0.000 2.083 42 L HA -0.229 4.109 4.340 -0.002 0.000 0.209 42 L C 2.610 179.340 176.870 -0.234 0.000 1.083 42 L CA 1.582 56.286 54.840 -0.226 0.000 0.752 42 L CB -0.699 41.283 42.059 -0.129 0.000 0.899 42 L HN 0.300 nan 8.230 nan 0.000 0.433 43 K N 0.626 120.978 120.400 -0.080 0.000 1.991 43 K HA -0.255 4.063 4.320 -0.002 0.000 0.212 43 K C 2.146 178.700 176.600 -0.075 0.000 1.049 43 K CA 1.725 58.022 56.287 0.017 0.000 0.932 43 K CB -0.114 32.391 32.500 0.007 0.000 0.717 43 K HN 0.191 nan 8.250 nan 0.000 0.441 44 E N 0.169 120.266 120.200 -0.172 0.000 2.130 44 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 44 E C 1.845 177.933 176.600 -0.852 0.000 0.998 44 E CA 1.559 57.804 56.400 -0.257 0.000 0.806 44 E CB -0.090 29.603 29.700 -0.011 0.000 0.738 44 E HN 0.485 nan 8.360 nan 0.000 0.459 45 S N -0.454 114.489 115.700 -1.261 0.000 2.400 45 S HA -0.216 4.252 4.470 -0.002 0.000 0.232 45 S C 1.560 175.569 174.600 -0.985 0.000 1.025 45 S CA 1.555 58.601 58.200 -1.924 0.000 0.993 45 S CB -0.656 61.742 63.200 -1.337 0.000 0.808 45 S HN 0.446 nan 8.310 nan 0.000 0.478 46 H N 1.506 120.286 119.070 -0.482 0.000 2.456 46 H HA 0.018 4.572 4.556 -0.002 0.000 0.296 46 H C 2.549 177.777 175.328 -0.168 0.000 1.079 46 H CA 1.704 57.604 56.048 -0.246 0.000 1.322 46 H CB -0.283 29.378 29.762 -0.168 0.000 1.388 46 H HN 0.757 nan 8.280 nan 0.000 0.538 47 T N -2.466 112.027 114.554 -0.102 0.000 3.081 47 T HA -0.052 4.296 4.350 -0.002 0.000 0.250 47 T C 0.336 175.135 174.700 0.165 0.000 1.100 47 T CA -0.386 61.728 62.100 0.025 0.000 1.038 47 T CB 0.023 68.917 68.868 0.043 0.000 0.962 47 T HN 0.110 nan 8.240 nan 0.000 0.516 48 W N 3.118 124.441 121.300 0.038 0.000 2.218 48 W HA 0.453 5.112 4.660 -0.002 0.000 0.326 48 W C -2.516 174.025 176.519 0.035 0.000 1.276 48 W CA -3.334 54.032 57.345 0.035 0.000 1.210 48 W CB -0.508 28.974 29.460 0.037 0.000 1.143 48 W HN 0.083 nan 8.180 nan 0.000 0.563 49 P HA -0.073 nan 4.420 nan 0.000 0.266 49 P C 1.045 178.457 177.300 0.187 0.000 1.193 49 P CA 0.076 63.276 63.100 0.166 0.000 0.770 49 P CB 0.763 32.526 31.700 0.104 0.000 0.836 50 K N 2.717 123.208 120.400 0.152 0.000 2.059 50 K HA -0.250 4.068 4.320 -0.002 0.000 0.212 50 K C 1.795 178.500 176.600 0.175 0.000 1.050 50 K CA 2.015 58.407 56.287 0.176 0.000 0.927 50 K CB -0.584 32.007 32.500 0.153 0.000 0.714 50 K HN 0.539 nan 8.250 nan 0.000 0.447 51 E N 0.158 120.425 120.200 0.112 0.000 2.051 51 E HA -0.260 4.088 4.350 -0.002 0.000 0.192 51 E C 1.972 178.606 176.600 0.056 0.000 0.991 51 E CA 1.485 57.928 56.400 0.071 0.000 0.799 51 E CB -0.112 29.609 29.700 0.035 0.000 0.748 51 E HN 0.318 nan 8.360 nan 0.000 0.449 52 K N 0.305 120.728 120.400 0.037 0.000 2.063 52 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 52 K C 2.320 178.936 176.600 0.026 0.000 1.048 52 K CA 1.294 57.546 56.287 -0.058 0.000 0.928 52 K CB -0.193 32.203 32.500 -0.172 0.000 0.713 52 K HN 0.139 nan 8.250 nan 0.000 0.442 53 L N 1.172 122.555 121.223 0.266 0.000 1.994 53 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 53 L C 2.172 179.251 176.870 0.347 0.000 1.071 53 L CA 1.759 56.880 54.840 0.470 0.000 0.745 53 L CB -0.745 41.602 42.059 0.479 0.000 0.892 53 L HN 0.320 nan 8.230 nan 0.000 0.431 54 C N -0.423 119.039 119.300 0.270 0.000 2.413 54 C HA -0.188 4.271 4.460 -0.002 0.000 0.276 54 C C 2.681 177.756 174.990 0.142 0.000 1.248 54 C CA 1.002 60.137 59.018 0.195 0.000 1.742 54 C CB -1.167 26.631 27.740 0.098 0.000 2.017 54 C HN 0.624 nan 8.230 nan 0.000 0.481 55 Q N 0.435 120.284 119.800 0.081 0.000 2.135 55 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 55 Q C 2.187 178.211 176.000 0.040 0.000 0.981 55 Q CA 1.263 57.084 55.803 0.030 0.000 0.856 55 Q CB -0.226 28.491 28.738 -0.034 0.000 0.902 55 Q HN 0.701 nan 8.270 nan 0.000 0.425 56 E N 0.502 120.742 120.200 0.067 0.000 2.107 56 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 56 E C 2.045 178.825 176.600 0.299 0.000 0.982 56 E CA 0.666 57.143 56.400 0.129 0.000 0.809 56 E CB -0.010 29.794 29.700 0.175 0.000 0.756 56 E HN 0.430 nan 8.360 nan 0.000 0.459 57 I N 1.154 121.900 120.570 0.294 0.000 2.226 57 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 57 I C 2.631 178.896 176.117 0.246 0.000 1.100 57 I CA 1.194 62.654 61.300 0.268 0.000 1.374 57 I CB -0.133 38.009 38.000 0.237 0.000 1.057 57 I HN 0.043 nan 8.210 nan 0.000 0.413 58 E N 1.568 121.914 120.200 0.244 0.000 2.051 58 E HA -0.219 4.129 4.350 -0.002 0.000 0.192 58 E C 2.094 178.809 176.600 0.190 0.000 0.991 58 E CA 1.825 58.395 56.400 0.283 0.000 0.799 58 E CB -0.210 29.612 29.700 0.204 0.000 0.748 58 E HN 0.399 nan 8.360 nan 0.000 0.449 59 A N -0.409 122.451 122.820 0.067 0.000 1.883 59 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 59 A C 2.156 179.648 177.584 -0.153 0.000 1.186 59 A CA 1.714 53.694 52.037 -0.095 0.000 0.624 59 A CB -1.122 17.741 19.000 -0.230 0.000 0.822 59 A HN 0.458 nan 8.150 nan 0.000 0.444 60 Y N -2.280 118.036 120.300 0.028 0.000 2.200 60 Y HA -0.197 4.352 4.550 -0.002 0.000 0.290 60 Y C 2.317 178.248 175.900 0.051 0.000 1.137 60 Y CA 1.608 59.716 58.100 0.013 0.000 1.163 60 Y CB -0.793 37.714 38.460 0.078 0.000 0.988 60 Y HN 0.466 nan 8.280 nan 0.000 0.518 61 Y N 0.817 121.209 120.300 0.153 0.000 2.224 61 Y HA -0.266 4.282 4.550 -0.003 0.000 0.289 61 Y C 2.085 178.042 175.900 0.096 0.000 1.146 61 Y CA 1.557 59.731 58.100 0.123 0.000 1.182 61 Y CB -0.076 38.492 38.460 0.179 0.000 0.983 61 Y HN 0.075 nan 8.280 nan 0.000 0.524 62 Q N 0.878 120.803 119.800 0.208 0.000 2.472 62 Q HA -0.004 4.334 4.340 -0.002 0.000 0.208 62 Q C 0.176 176.160 176.000 -0.026 0.000 0.958 62 Q CA 0.661 56.523 55.803 0.098 0.000 0.932 62 Q CB -0.206 28.584 28.738 0.087 0.000 1.007 62 Q HN 0.427 nan 8.270 nan 0.000 0.508 63 K N 0.099 120.442 120.400 -0.096 0.000 2.276 63 K HA 0.091 4.409 4.320 -0.002 0.000 0.259 63 K C 1.232 177.796 176.600 -0.060 0.000 1.001 63 K CA 0.129 56.306 56.287 -0.182 0.000 0.927 63 K CB 0.695 32.876 32.500 -0.531 0.000 0.969 63 K HN -0.080 nan 8.250 nan 0.000 0.490 64 T N 1.171 115.712 114.554 -0.022 0.000 2.732 64 T HA -0.101 4.248 4.350 -0.002 0.000 0.261 64 T C 0.150 174.862 174.700 0.019 0.000 1.040 64 T CA 1.060 63.166 62.100 0.010 0.000 1.145 64 T CB -0.051 68.828 68.868 0.018 0.000 0.866 64 T HN 0.523 nan 8.240 nan 0.000 0.427 65 E N 1.158 121.443 120.200 0.142 0.000 2.392 65 E HA 0.147 4.495 4.350 -0.002 0.000 0.264 65 E C 1.117 177.565 176.600 -0.254 0.000 1.024 65 E CA -0.418 55.979 56.400 -0.004 0.000 0.903 65 E CB 0.659 30.404 29.700 0.075 0.000 0.963 65 E HN 0.003 nan 8.360 nan 0.000 0.432 66 R N 2.638 122.747 120.500 -0.651 0.000 2.091 66 R HA -0.206 4.132 4.340 -0.002 0.000 0.238 66 R C 1.116 176.772 176.300 -1.073 0.000 1.136 66 R CA 1.838 57.288 56.100 -1.084 0.000 0.959 66 R CB -0.169 29.013 30.300 -1.863 0.000 0.856 66 R HN 0.537 nan 8.270 nan 0.000 0.437 67 E N -1.108 118.617 120.200 -0.791 0.000 2.267 67 E HA -0.177 4.171 4.350 -0.002 0.000 0.197 67 E C 1.518 177.959 176.600 -0.265 0.000 0.998 67 E CA 1.194 57.252 56.400 -0.570 0.000 0.830 67 E CB -0.295 29.133 29.700 -0.454 0.000 0.751 67 E HN 0.452 nan 8.360 nan 0.000 0.491 68 Y N 0.576 120.823 120.300 -0.088 0.000 2.314 68 Y HA -0.132 4.417 4.550 -0.002 0.000 0.293 68 Y C 2.090 177.896 175.900 -0.155 0.000 1.129 68 Y CA 0.979 59.077 58.100 -0.003 0.000 1.201 68 Y CB -0.257 38.219 38.460 0.026 0.000 0.999 68 Y HN 0.031 nan 8.280 nan 0.000 0.541 69 Q N -1.327 118.294 119.800 -0.300 0.000 2.119 69 Q HA -0.162 4.177 4.340 -0.002 0.000 0.201 69 Q C 1.771 177.636 176.000 -0.225 0.000 0.972 69 Q CA 1.418 56.935 55.803 -0.475 0.000 0.847 69 Q CB -0.482 27.728 28.738 -0.880 0.000 0.903 69 Q HN 0.479 nan 8.270 nan 0.000 0.433 70 Y N -0.564 119.579 120.300 -0.261 0.000 2.181 70 Y HA -0.151 4.397 4.550 -0.002 0.000 0.288 70 Y C 2.279 178.062 175.900 -0.196 0.000 1.146 70 Y CA 0.273 58.229 58.100 -0.239 0.000 1.164 70 Y CB -1.001 37.345 38.460 -0.191 0.000 0.982 70 Y HN -0.079 nan 8.280 nan 0.000 0.515 71 V N 0.131 120.063 119.914 0.029 0.000 2.287 71 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 71 V C 2.610 178.626 176.094 -0.130 0.000 1.053 71 V CA 1.794 64.051 62.300 -0.071 0.000 1.027 71 V CB -1.460 30.271 31.823 -0.154 0.000 0.646 71 V HN 0.427 nan 8.190 nan 0.000 0.447 72 A N 0.077 122.868 122.820 -0.048 0.000 1.883 72 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 72 A C 2.149 179.609 177.584 -0.207 0.000 1.186 72 A CA 2.130 54.169 52.037 0.004 0.000 0.624 72 A CB -0.599 18.525 19.000 0.206 0.000 0.822 72 A HN 0.541 nan 8.150 nan 0.000 0.444 73 I N -0.327 120.016 120.570 -0.379 0.000 2.394 73 I HA -0.201 3.967 4.170 -0.002 0.000 0.251 73 I C 1.727 177.564 176.117 -0.467 0.000 1.136 73 I CA 1.252 62.100 61.300 -0.754 0.000 1.425 73 I CB -0.438 36.956 38.000 -1.010 0.000 1.079 73 I HN 0.191 nan 8.210 nan 0.000 0.425 74 D N 0.969 121.207 120.400 -0.271 0.000 2.144 74 D HA -0.102 4.536 4.640 -0.002 0.000 0.200 74 D C 2.367 178.573 176.300 -0.155 0.000 0.978 74 D CA 1.088 54.982 54.000 -0.177 0.000 0.833 74 D CB -0.148 40.578 40.800 -0.124 0.000 0.961 74 D HN 0.266 nan 8.370 nan 0.000 0.470 75 L N 0.483 121.613 121.223 -0.155 0.000 2.012 75 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 75 L C 2.484 179.326 176.870 -0.047 0.000 1.073 75 L CA 1.347 56.127 54.840 -0.100 0.000 0.748 75 L CB -0.388 41.675 42.059 0.006 0.000 0.891 75 L HN -0.002 nan 8.230 nan 0.000 0.431 76 A N -0.403 122.321 122.820 -0.160 0.000 1.873 76 A HA -0.189 4.130 4.320 -0.002 0.000 0.215 76 A C 2.277 179.909 177.584 0.079 0.000 1.186 76 A CA 1.307 53.200 52.037 -0.240 0.000 0.616 76 A CB -0.722 17.542 19.000 -1.226 0.000 0.823 76 A HN 0.345 nan 8.150 nan 0.000 0.442 77 L N -0.694 120.529 121.223 -0.000 0.000 2.046 77 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 77 L C 2.608 179.576 176.870 0.163 0.000 1.077 77 L CA 1.729 56.689 54.840 0.201 0.000 0.747 77 L CB -0.621 41.469 42.059 0.052 0.000 0.896 77 L HN 0.454 nan 8.230 nan 0.000 0.432 78 Q N -0.266 119.569 119.800 0.059 0.000 2.291 78 Q HA -0.128 4.210 4.340 -0.002 0.000 0.206 78 Q C 0.961 177.026 176.000 0.109 0.000 0.976 78 Q CA 0.943 56.785 55.803 0.065 0.000 0.875 78 Q CB -0.074 28.610 28.738 -0.090 0.000 0.927 78 Q HN 0.604 nan 8.270 nan 0.000 0.450 79 N N -0.086 118.662 118.700 0.081 0.000 2.275 79 N HA 0.007 4.746 4.740 -0.002 0.000 0.236 79 N C 1.126 176.697 175.510 0.101 0.000 1.154 79 N CA 0.016 53.081 53.050 0.025 0.000 0.866 79 N CB 1.055 39.464 38.487 -0.130 0.000 1.093 79 N HN -0.018 nan 8.380 nan 0.000 0.515 80 V N 1.190 121.310 119.914 0.344 0.000 2.490 80 V HA -0.220 3.898 4.120 -0.002 0.000 0.250 80 V C 1.986 178.352 176.094 0.453 0.000 1.061 80 V CA 1.892 64.525 62.300 0.554 0.000 1.064 80 V CB -0.095 31.949 31.823 0.368 0.000 0.670 80 V HN 0.318 nan 8.190 nan 0.000 0.461 81 Q N -0.736 119.203 119.800 0.233 0.000 2.364 81 Q HA -0.136 4.202 4.340 -0.002 0.000 0.207 81 Q C 2.222 178.320 176.000 0.164 0.000 0.970 81 Q CA 1.109 57.024 55.803 0.187 0.000 0.888 81 Q CB -0.086 28.701 28.738 0.082 0.000 0.951 81 Q HN 0.615 nan 8.270 nan 0.000 0.469 82 R N -0.539 119.958 120.500 -0.006 0.000 2.240 82 R HA 0.050 4.389 4.340 -0.002 0.000 0.203 82 R C -0.179 176.063 176.300 -0.096 0.000 1.011 82 R CA 0.075 56.093 56.100 -0.137 0.000 1.007 82 R CB 0.306 30.404 30.300 -0.335 0.000 0.911 82 R HN 0.030 nan 8.270 nan 0.000 0.468 83 F N 1.254 121.425 119.950 0.370 0.000 2.410 83 F HA 0.126 4.651 4.527 -0.003 0.000 0.348 83 F C 1.172 177.197 175.800 0.375 0.000 1.106 83 F CA -1.079 57.133 58.000 0.353 0.000 1.163 83 F CB 0.895 40.119 39.000 0.374 0.000 1.129 83 F HN -0.091 nan 8.300 nan 0.000 0.516 84 S N 3.063 119.021 115.700 0.429 0.000 2.608 84 S HA 0.153 4.621 4.470 -0.002 0.000 0.261 84 S C 1.135 175.861 174.600 0.209 0.000 1.314 84 S CA -0.777 57.606 58.200 0.305 0.000 0.992 84 S CB 0.710 64.027 63.200 0.194 0.000 0.935 84 S HN 0.697 nan 8.310 nan 0.000 0.564 85 L N 0.825 122.178 121.223 0.217 0.000 2.013 85 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 85 L C 2.563 179.385 176.870 -0.079 0.000 1.073 85 L CA 2.452 57.310 54.840 0.030 0.000 0.753 85 L CB -1.172 40.997 42.059 0.183 0.000 0.890 85 L HN 1.008 nan 8.230 nan 0.000 0.432 86 E N -0.691 119.509 120.200 -0.001 0.000 2.077 86 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 86 E C 1.998 178.562 176.600 -0.061 0.000 0.989 86 E CA 1.545 57.929 56.400 -0.028 0.000 0.800 86 E CB -0.087 29.613 29.700 0.000 0.000 0.746 86 E HN 0.693 nan 8.360 nan 0.000 0.452 87 E N -0.247 119.943 120.200 -0.016 0.000 2.106 87 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 87 E C 2.158 178.685 176.600 -0.122 0.000 0.984 87 E CA 1.170 57.533 56.400 -0.063 0.000 0.806 87 E CB 0.153 29.956 29.700 0.171 0.000 0.750 87 E HN 0.123 nan 8.360 nan 0.000 0.458 88 V N 0.764 120.626 119.914 -0.087 0.000 2.343 88 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 88 V C 2.296 178.476 176.094 0.144 0.000 1.051 88 V CA 1.293 63.581 62.300 -0.020 0.000 1.036 88 V CB -0.356 30.980 31.823 -0.813 0.000 0.654 88 V HN 0.150 nan 8.190 nan 0.000 0.451 89 V N 0.445 120.328 119.914 -0.053 0.000 2.392 89 V HA -0.298 3.821 4.120 -0.002 0.000 0.249 89 V C 2.679 178.717 176.094 -0.094 0.000 1.059 89 V CA 2.090 64.343 62.300 -0.078 0.000 1.051 89 V CB -1.102 30.648 31.823 -0.122 0.000 0.658 89 V HN 0.582 nan 8.190 nan 0.000 0.455 90 A N -0.940 121.790 122.820 -0.149 0.000 2.015 90 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 90 A C 1.936 179.368 177.584 -0.253 0.000 1.163 90 A CA 1.419 53.308 52.037 -0.246 0.000 0.646 90 A CB -0.658 18.144 19.000 -0.330 0.000 0.806 90 A HN 0.489 nan 8.150 nan 0.000 0.448 91 F N 0.195 120.111 119.950 -0.056 0.000 2.365 91 F HA -0.045 4.481 4.527 -0.002 0.000 0.300 91 F C 2.096 177.877 175.800 -0.033 0.000 1.090 91 F CA 1.370 59.336 58.000 -0.057 0.000 1.408 91 F CB -0.157 38.773 39.000 -0.116 0.000 1.060 91 F HN 0.239 nan 8.300 nan 0.000 0.534 92 K N 0.813 121.320 120.400 0.177 0.000 2.160 92 K HA -0.211 4.107 4.320 -0.002 0.000 0.206 92 K C 2.219 178.723 176.600 -0.161 0.000 1.047 92 K CA 1.172 57.431 56.287 -0.046 0.000 0.930 92 K CB -0.268 31.969 32.500 -0.438 0.000 0.720 92 K HN 0.200 nan 8.250 nan 0.000 0.450 93 A N 0.123 122.795 122.820 -0.246 0.000 2.084 93 A HA -0.185 4.133 4.320 -0.002 0.000 0.221 93 A C 1.563 178.893 177.584 -0.424 0.000 1.161 93 A CA 1.359 53.191 52.037 -0.343 0.000 0.653 93 A CB -0.654 18.090 19.000 -0.426 0.000 0.802 93 A HN 0.485 nan 8.150 nan 0.000 0.457 94 Y N -1.176 118.855 120.300 -0.448 0.000 2.448 94 Y HA -0.008 4.540 4.550 -0.003 0.000 0.289 94 Y C 2.421 178.044 175.900 -0.461 0.000 1.114 94 Y CA 0.749 58.485 58.100 -0.607 0.000 1.235 94 Y CB -0.232 37.570 38.460 -1.096 0.000 1.045 94 Y HN 0.086 nan 8.280 nan 0.000 0.554 95 V N 1.171 120.913 119.914 -0.287 0.000 2.282 95 V HA -0.260 3.858 4.120 -0.002 0.000 0.249 95 V C -0.588 175.549 176.094 0.073 0.000 1.057 95 V CA 2.098 64.367 62.300 -0.051 0.000 1.032 95 V CB -1.666 30.236 31.823 0.132 0.000 0.645 95 V HN 0.279 nan 8.190 nan 0.000 0.447 96 P HA -0.033 nan 4.420 nan 0.000 0.233 96 P C 0.467 177.814 177.300 0.078 0.000 1.167 96 P CA 0.658 63.802 63.100 0.072 0.000 0.770 96 P CB 0.004 31.738 31.700 0.055 0.000 0.837 97 Q N 0.725 120.596 119.800 0.117 0.000 2.288 97 Q HA 0.178 4.516 4.340 -0.002 0.000 0.258 97 Q C 0.131 176.338 176.000 0.345 0.000 0.957 97 Q CA -0.352 55.585 55.803 0.224 0.000 0.919 97 Q CB 0.364 29.258 28.738 0.260 0.000 1.185 97 Q HN 0.012 nan 8.270 nan 0.000 0.408 98 K N -0.025 120.535 120.400 0.268 0.000 3.077 98 K HA -0.232 4.086 4.320 -0.002 0.000 0.264 98 K C -0.745 175.983 176.600 0.215 0.000 1.008 98 K CA 0.352 56.803 56.287 0.274 0.000 0.740 98 K CB -1.504 31.058 32.500 0.103 0.000 1.273 98 K HN 0.671 nan 8.250 nan 0.000 0.477 99 A N 0.900 123.776 122.820 0.093 0.000 2.362 99 A HA 0.531 4.849 4.320 -0.002 0.000 0.276 99 A C -0.302 177.083 177.584 -0.332 0.000 1.153 99 A CA -0.170 51.669 52.037 -0.330 0.000 0.813 99 A CB 0.425 18.983 19.000 -0.737 0.000 1.081 99 A HN 0.485 nan 8.150 nan 0.000 0.507 100 W N 3.846 124.640 121.300 -0.844 0.000 2.923 100 W HA 0.252 4.910 4.660 -0.003 0.000 0.373 100 W C 0.257 176.282 176.519 -0.823 0.000 1.205 100 W CA -0.867 55.987 57.345 -0.818 0.000 1.180 100 W CB 0.709 30.101 29.460 -0.115 0.000 1.477 100 W HN 0.895 nan 8.180 nan 0.000 0.581 101 W N 1.735 122.522 121.300 -0.855 0.000 2.364 101 W HA -0.184 4.474 4.660 -0.002 0.000 0.281 101 W C 1.468 177.965 176.519 -0.035 0.000 1.219 101 W CA 1.911 59.059 57.345 -0.329 0.000 1.220 101 W CB -1.181 28.147 29.460 -0.221 0.000 1.127 101 W HN 0.320 nan 8.180 nan 0.000 0.556 102 D N 2.016 121.937 120.400 -0.799 0.000 2.084 102 D HA -0.223 4.416 4.640 -0.002 0.000 0.196 102 D C 2.141 178.324 176.300 -0.194 0.000 0.985 102 D CA 2.516 56.121 54.000 -0.658 0.000 0.826 102 D CB -1.052 39.279 40.800 -0.782 0.000 0.978 102 D HN 0.282 nan 8.370 nan 0.000 0.456 103 S N 0.520 116.124 115.700 -0.160 0.000 2.387 103 S HA -0.074 4.394 4.470 -0.002 0.000 0.226 103 S C 2.334 176.976 174.600 0.070 0.000 1.026 103 S CA 0.935 59.096 58.200 -0.065 0.000 0.972 103 S CB -0.817 62.366 63.200 -0.029 0.000 0.814 103 S HN 0.173 nan 8.310 nan 0.000 0.477 104 V N 2.782 122.746 119.914 0.082 0.000 2.427 104 V HA -0.126 3.992 4.120 -0.002 0.000 0.248 104 V C 2.239 178.505 176.094 0.288 0.000 1.051 104 V CA 2.077 64.523 62.300 0.243 0.000 1.048 104 V CB -0.805 31.122 31.823 0.174 0.000 0.666 104 V HN 0.411 nan 8.190 nan 0.000 0.456 105 D N 0.309 120.864 120.400 0.259 0.000 2.183 105 D HA -0.020 4.619 4.640 -0.002 0.000 0.203 105 D C 2.199 178.605 176.300 0.176 0.000 0.969 105 D CA 1.379 55.550 54.000 0.286 0.000 0.842 105 D CB -0.201 40.874 40.800 0.458 0.000 0.957 105 D HN 0.423 nan 8.370 nan 0.000 0.484 106 A N 0.020 122.881 122.820 0.067 0.000 1.898 106 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 106 A C 2.143 179.694 177.584 -0.056 0.000 1.181 106 A CA 0.921 52.913 52.037 -0.075 0.000 0.620 106 A CB -1.159 17.691 19.000 -0.250 0.000 0.819 106 A HN 0.290 nan 8.150 nan 0.000 0.442 107 W N -0.214 121.143 121.300 0.095 0.000 2.335 107 W HA -0.164 4.494 4.660 -0.003 0.000 0.311 107 W C 2.609 179.287 176.519 0.265 0.000 1.213 107 W CA 1.236 58.668 57.345 0.145 0.000 1.274 107 W CB -0.071 29.551 29.460 0.270 0.000 1.148 107 W HN 0.235 nan 8.180 nan 0.000 0.498 108 R N 1.912 122.679 120.500 0.445 0.000 2.091 108 R HA -0.208 4.131 4.340 -0.002 0.000 0.238 108 R C 1.916 178.340 176.300 0.207 0.000 1.136 108 R CA 1.970 58.244 56.100 0.289 0.000 0.959 108 R CB -0.838 29.541 30.300 0.131 0.000 0.856 108 R HN 0.197 nan 8.270 nan 0.000 0.437 109 K N -0.556 119.932 120.400 0.147 0.000 2.097 109 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 109 K C 2.089 178.753 176.600 0.105 0.000 1.049 109 K CA 1.470 57.812 56.287 0.091 0.000 0.933 109 K CB -0.336 32.200 32.500 0.061 0.000 0.717 109 K HN 0.153 nan 8.250 nan 0.000 0.442 110 F N 0.762 120.693 119.950 -0.031 0.000 2.075 110 F HA -0.169 4.356 4.527 -0.002 0.000 0.297 110 F C 1.543 177.308 175.800 -0.059 0.000 1.113 110 F CA 1.509 59.434 58.000 -0.126 0.000 1.218 110 F CB -0.502 38.308 39.000 -0.316 0.000 0.984 110 F HN -0.064 nan 8.300 nan 0.000 0.472 111 F N 0.928 120.883 119.950 0.008 0.000 2.134 111 F HA 0.002 4.528 4.527 -0.003 0.000 0.299 111 F C 2.757 178.577 175.800 0.033 0.000 1.097 111 F CA 1.403 59.378 58.000 -0.042 0.000 1.264 111 F CB -1.496 37.553 39.000 0.082 0.000 1.001 111 F HN 0.090 nan 8.300 nan 0.000 0.479 112 G N -0.923 107.989 108.800 0.188 0.000 2.418 112 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 112 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 112 G C 1.832 176.777 174.900 0.075 0.000 1.158 112 G CA 1.155 46.324 45.100 0.115 0.000 0.771 112 G HN 0.363 nan 8.290 nan 0.000 0.545 113 S N -0.582 115.140 115.700 0.036 0.000 2.383 113 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 113 S C 1.785 176.409 174.600 0.042 0.000 1.026 113 S CA 1.016 59.228 58.200 0.020 0.000 0.981 113 S CB -0.317 62.894 63.200 0.019 0.000 0.818 113 S HN 0.659 nan 8.310 nan 0.000 0.472 114 W N 2.128 123.340 121.300 -0.146 0.000 2.381 114 W HA -0.066 4.593 4.660 -0.002 0.000 0.301 114 W C 1.925 178.511 176.519 0.111 0.000 1.205 114 W CA 0.708 58.031 57.345 -0.038 0.000 1.285 114 W CB -0.397 28.938 29.460 -0.209 0.000 1.133 114 W HN -0.026 nan 8.180 nan 0.000 0.521 115 V N 1.208 121.297 119.914 0.292 0.000 2.343 115 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 115 V C 2.439 178.515 176.094 -0.030 0.000 1.051 115 V CA 2.095 64.493 62.300 0.163 0.000 1.036 115 V CB -1.553 30.415 31.823 0.241 0.000 0.654 115 V HN 0.306 nan 8.190 nan 0.000 0.451 116 A N -0.580 122.218 122.820 -0.037 0.000 2.015 116 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 116 A C 2.152 179.627 177.584 -0.182 0.000 1.163 116 A CA 1.437 53.423 52.037 -0.085 0.000 0.646 116 A CB -0.411 18.556 19.000 -0.055 0.000 0.806 116 A HN 0.535 nan 8.150 nan 0.000 0.448 117 L N -1.383 119.669 121.223 -0.285 0.000 2.179 117 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 117 L C 0.610 176.975 176.870 -0.842 0.000 1.096 117 L CA 0.582 55.097 54.840 -0.542 0.000 0.779 117 L CB -0.167 41.516 42.059 -0.626 0.000 0.922 117 L HN 0.430 nan 8.230 nan 0.000 0.443 118 H N -0.078 118.697 119.070 -0.491 0.000 2.379 118 H HA 0.142 4.697 4.556 -0.002 0.000 0.229 118 H C 0.766 175.924 175.328 -0.284 0.000 1.423 118 H CA -0.513 55.233 56.048 -0.502 0.000 1.375 118 H CB 1.253 30.410 29.762 -1.009 0.000 1.592 118 H HN 0.008 nan 8.280 nan 0.000 0.507 119 L N 0.876 122.026 121.223 -0.122 0.000 2.187 119 L HA -0.103 4.236 4.340 -0.002 0.000 0.213 119 L C 1.968 178.828 176.870 -0.016 0.000 1.100 119 L CA 1.528 56.331 54.840 -0.060 0.000 0.765 119 L CB -0.844 41.172 42.059 -0.072 0.000 0.904 119 L HN 0.359 nan 8.230 nan 0.000 0.437 120 T N -0.695 113.853 114.554 -0.010 0.000 2.962 120 T HA -0.094 4.254 4.350 -0.002 0.000 0.270 120 T C 1.394 176.130 174.700 0.060 0.000 1.088 120 T CA 0.799 62.910 62.100 0.017 0.000 1.127 120 T CB 0.035 68.913 68.868 0.017 0.000 0.883 120 T HN 0.282 nan 8.240 nan 0.000 0.493 121 E N 0.699 120.957 120.200 0.097 0.000 2.479 121 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 121 E C 1.900 178.636 176.600 0.226 0.000 1.049 121 E CA -0.175 56.344 56.400 0.198 0.000 0.870 121 E CB -0.236 29.681 29.700 0.361 0.000 0.944 121 E HN 0.439 nan 8.360 nan 0.000 0.492 122 L N 1.685 122.997 121.223 0.149 0.000 1.991 122 L HA -0.201 4.138 4.340 -0.002 0.000 0.221 122 L C -0.799 176.174 176.870 0.170 0.000 1.079 122 L CA 2.155 57.082 54.840 0.145 0.000 0.778 122 L CB -0.944 41.143 42.059 0.047 0.000 0.893 122 L HN 0.099 nan 8.230 nan 0.000 0.437 123 P HA -0.093 nan 4.420 nan 0.000 0.220 123 P C 1.388 178.799 177.300 0.183 0.000 1.148 123 P CA 1.454 64.620 63.100 0.111 0.000 0.803 123 P CB -0.038 31.682 31.700 0.033 0.000 0.782 124 T N -0.532 114.126 114.554 0.172 0.000 2.812 124 T HA -0.053 4.295 4.350 -0.002 0.000 0.264 124 T C 1.659 176.456 174.700 0.162 0.000 1.042 124 T CA 0.911 63.102 62.100 0.152 0.000 1.140 124 T CB -0.521 68.441 68.868 0.157 0.000 0.870 124 T HN -0.031 nan 8.240 nan 0.000 0.445 125 I N 0.724 121.438 120.570 0.239 0.000 2.286 125 I HA 0.023 4.192 4.170 -0.002 0.000 0.245 125 I C 2.086 178.378 176.117 0.292 0.000 1.104 125 I CA 0.775 62.226 61.300 0.251 0.000 1.397 125 I CB -1.334 36.886 38.000 0.367 0.000 1.072 125 I HN 0.167 nan 8.210 nan 0.000 0.417 126 F N 2.383 122.432 119.950 0.164 0.000 2.065 126 F HA -0.284 4.242 4.527 -0.002 0.000 0.298 126 F C 2.553 178.442 175.800 0.149 0.000 1.112 126 F CA 2.156 60.245 58.000 0.148 0.000 1.212 126 F CB -0.226 38.810 39.000 0.059 0.000 0.975 126 F HN 0.051 nan 8.300 nan 0.000 0.476 127 A N 0.539 123.499 122.820 0.233 0.000 1.978 127 A HA -0.178 4.140 4.320 -0.002 0.000 0.220 127 A C 2.346 179.902 177.584 -0.046 0.000 1.170 127 A CA 1.688 53.795 52.037 0.116 0.000 0.636 127 A CB -1.216 17.859 19.000 0.126 0.000 0.810 127 A HN 0.560 nan 8.150 nan 0.000 0.448 128 L N -2.212 118.932 121.223 -0.131 0.000 2.079 128 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 128 L C 2.196 178.723 176.870 -0.571 0.000 1.081 128 L CA 1.678 56.280 54.840 -0.397 0.000 0.752 128 L CB -0.324 41.358 42.059 -0.627 0.000 0.896 128 L HN 0.507 nan 8.230 nan 0.000 0.433 129 F N -2.737 117.057 119.950 -0.260 0.000 2.622 129 F HA 0.034 4.559 4.527 -0.002 0.000 0.288 129 F C 0.886 176.483 175.800 -0.339 0.000 1.120 129 F CA -0.696 57.127 58.000 -0.294 0.000 1.423 129 F CB -0.334 38.479 39.000 -0.312 0.000 1.127 129 F HN -0.111 nan 8.300 nan 0.000 0.588 130 Y N 1.547 121.592 120.300 -0.424 0.000 2.620 130 Y HA 0.331 4.880 4.550 -0.003 0.000 0.330 130 Y C 1.227 176.877 175.900 -0.417 0.000 1.186 130 Y CA 0.221 57.999 58.100 -0.537 0.000 1.467 130 Y CB 0.378 38.464 38.460 -0.624 0.000 1.262 130 Y HN 0.346 nan 8.280 nan 0.000 0.550 131 G N 3.553 111.508 108.800 -1.408 0.000 2.155 131 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.257 131 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.257 131 G C 0.322 174.940 174.900 -0.470 0.000 0.983 131 G CA 0.127 44.461 45.100 -1.278 0.000 0.676 131 G HN 1.295 nan 8.290 nan 0.000 0.528 132 A N -0.302 122.329 122.820 -0.314 0.000 2.466 132 A HA 0.572 4.891 4.320 -0.002 0.000 0.238 132 A C 1.262 178.818 177.584 -0.047 0.000 1.074 132 A CA 1.249 53.202 52.037 -0.140 0.000 0.774 132 A CB 0.242 19.192 19.000 -0.084 0.000 1.015 132 A HN 0.646 nan 8.150 nan 0.000 0.498 133 E N 1.224 121.415 120.200 -0.015 0.000 2.077 133 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 133 E C 0.666 177.307 176.600 0.068 0.000 0.989 133 E CA 1.236 57.656 56.400 0.033 0.000 0.800 133 E CB -0.039 29.672 29.700 0.019 0.000 0.746 133 E HN 0.785 nan 8.360 nan 0.000 0.452 134 N N -0.385 118.346 118.700 0.052 0.000 2.422 134 N HA 0.017 4.755 4.740 -0.002 0.000 0.264 134 N C 0.720 176.271 175.510 0.068 0.000 1.063 134 N CA -0.283 52.800 53.050 0.054 0.000 0.959 134 N CB 0.447 38.964 38.487 0.050 0.000 1.087 134 N HN 0.103 nan 8.380 nan 0.000 0.483 135 F N 2.854 122.808 119.950 0.006 0.000 2.250 135 F HA -0.008 4.517 4.527 -0.002 0.000 0.301 135 F C 0.899 176.671 175.800 -0.046 0.000 1.077 135 F CA 0.517 58.475 58.000 -0.070 0.000 1.348 135 F CB -0.581 38.315 39.000 -0.174 0.000 1.040 135 F HN 0.532 nan 8.300 nan 0.000 0.509 136 W N 1.042 122.158 121.300 -0.306 0.000 2.388 136 W HA -0.122 4.537 4.660 -0.002 0.000 0.294 136 W C 2.287 178.826 176.519 0.034 0.000 1.212 136 W CA 0.853 58.121 57.345 -0.129 0.000 1.271 136 W CB -0.644 28.683 29.460 -0.222 0.000 1.126 136 W HN -0.003 nan 8.180 nan 0.000 0.535 137 N N 0.405 119.258 118.700 0.255 0.000 2.120 137 N HA -0.121 4.617 4.740 -0.002 0.000 0.188 137 N C 1.653 177.286 175.510 0.205 0.000 1.024 137 N CA 1.316 54.535 53.050 0.281 0.000 0.852 137 N CB -0.502 38.112 38.487 0.213 0.000 1.003 137 N HN 0.247 nan 8.380 nan 0.000 0.424 138 R N 0.642 121.225 120.500 0.138 0.000 2.115 138 R HA 0.003 4.342 4.340 -0.002 0.000 0.230 138 R C 2.188 178.552 176.300 0.107 0.000 1.111 138 R CA 0.547 56.694 56.100 0.078 0.000 0.976 138 R CB -0.179 30.167 30.300 0.077 0.000 0.870 138 R HN 0.244 nan 8.270 nan 0.000 0.445 139 R N 1.081 121.692 120.500 0.184 0.000 2.091 139 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 139 R C 1.999 178.362 176.300 0.106 0.000 1.136 139 R CA 1.462 57.688 56.100 0.210 0.000 0.959 139 R CB -0.219 30.297 30.300 0.359 0.000 0.856 139 R HN 0.023 nan 8.270 nan 0.000 0.437 140 V N 1.033 120.945 119.914 -0.003 0.000 2.295 140 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 140 V C 2.524 178.468 176.094 -0.251 0.000 1.049 140 V CA 1.978 64.124 62.300 -0.257 0.000 1.024 140 V CB -0.872 30.448 31.823 -0.839 0.000 0.648 140 V HN 0.585 nan 8.190 nan 0.000 0.447 141 A N -0.367 122.339 122.820 -0.189 0.000 1.908 141 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 141 A C 2.233 179.857 177.584 0.067 0.000 1.181 141 A CA 1.900 53.841 52.037 -0.161 0.000 0.627 141 A CB -0.585 18.206 19.000 -0.347 0.000 0.818 141 A HN 0.499 nan 8.150 nan 0.000 0.445 142 L N -0.866 120.414 121.223 0.094 0.000 2.083 142 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 142 L C 1.719 178.649 176.870 0.100 0.000 1.083 142 L CA 1.629 56.562 54.840 0.156 0.000 0.752 142 L CB -0.323 41.828 42.059 0.152 0.000 0.899 142 L HN 0.500 nan 8.230 nan 0.000 0.433 143 N N -1.113 117.606 118.700 0.032 0.000 2.203 143 N HA 0.012 4.750 4.740 -0.002 0.000 0.207 143 N C 1.427 176.890 175.510 -0.078 0.000 1.130 143 N CA -0.273 52.734 53.050 -0.073 0.000 0.861 143 N CB 0.520 38.924 38.487 -0.137 0.000 1.005 143 N HN 0.087 nan 8.380 nan 0.000 0.507 144 L N 1.335 122.555 121.223 -0.005 0.000 2.129 144 L HA -0.180 4.158 4.340 -0.002 0.000 0.212 144 L C 1.404 178.285 176.870 0.019 0.000 1.087 144 L CA 1.920 56.776 54.840 0.027 0.000 0.757 144 L CB -0.091 42.034 42.059 0.111 0.000 0.896 144 L HN 0.190 nan 8.230 nan 0.000 0.434 145 Q N -0.692 119.102 119.800 -0.009 0.000 2.246 145 Q HA 0.185 4.523 4.340 -0.002 0.000 0.202 145 Q C 0.476 176.432 176.000 -0.074 0.000 0.883 145 Q CA -0.417 55.355 55.803 -0.051 0.000 0.952 145 Q CB 0.249 28.924 28.738 -0.105 0.000 1.078 145 Q HN 0.449 nan 8.270 nan 0.000 0.493 149 K N 1.111 121.538 120.400 0.045 0.000 1.770 149 K HA -0.319 4.000 4.320 -0.002 0.000 0.116 149 K C 1.154 177.819 176.600 0.108 0.000 1.151 149 K CA 2.325 58.665 56.287 0.088 0.000 0.383 149 K CB -1.007 31.517 32.500 0.041 0.000 0.607 149 K HN 0.451 nan 8.250 nan 0.000 0.907 150 E N 2.432 122.664 120.200 0.053 0.000 2.463 150 E HA -0.152 4.197 4.350 -0.002 0.000 0.201 150 E C 0.962 177.564 176.600 0.002 0.000 1.045 150 E CA 1.651 58.075 56.400 0.039 0.000 0.872 150 E CB -0.010 29.694 29.700 0.006 0.000 0.797 150 E HN 0.462 nan 8.360 nan 0.000 0.538 151 K N 0.540 120.927 120.400 -0.021 0.000 2.374 151 K HA 0.129 4.448 4.320 -0.002 0.000 0.196 151 K C 0.024 176.558 176.600 -0.109 0.000 1.023 151 K CA 0.010 56.262 56.287 -0.059 0.000 1.103 151 K CB 0.541 33.009 32.500 -0.053 0.000 0.848 151 K HN -0.040 nan 8.250 nan 0.000 0.528 152 T N 2.275 116.741 114.554 -0.147 0.000 2.908 152 T HA -0.071 4.278 4.350 -0.002 0.000 0.301 152 T C 0.102 174.582 174.700 -0.366 0.000 1.019 152 T CA 0.123 62.030 62.100 -0.322 0.000 1.152 152 T CB 0.159 68.653 68.868 -0.624 0.000 0.966 152 T HN 0.133 nan 8.240 nan 0.000 0.540 153 N N 3.121 121.612 118.700 -0.348 0.000 2.439 153 N HA 0.057 4.795 4.740 -0.002 0.000 0.243 153 N C 1.176 176.423 175.510 -0.439 0.000 1.088 153 N CA 0.003 52.851 53.050 -0.337 0.000 0.940 153 N CB 0.737 39.050 38.487 -0.290 0.000 1.180 153 N HN 0.598 nan 8.380 nan 0.000 0.505 154 Q N 1.764 121.275 119.800 -0.481 0.000 2.096 154 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 154 Q C 0.494 176.400 176.000 -0.156 0.000 0.982 154 Q CA 1.531 56.990 55.803 -0.573 0.000 0.850 154 Q CB 0.173 28.552 28.738 -0.599 0.000 0.901 154 Q HN 0.576 nan 8.270 nan 0.000 0.422 155 D N 0.165 120.495 120.400 -0.116 0.000 2.104 155 D HA -0.145 4.493 4.640 -0.002 0.000 0.194 155 D C 1.712 177.916 176.300 -0.159 0.000 0.994 155 D CA 0.891 54.857 54.000 -0.057 0.000 0.830 155 D CB -0.067 40.680 40.800 -0.088 0.000 0.959 155 D HN 0.069 nan 8.370 nan 0.000 0.452 156 L N 0.275 121.272 121.223 -0.376 0.000 2.027 156 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 156 L C 2.275 178.884 176.870 -0.435 0.000 1.074 156 L CA 0.982 55.370 54.840 -0.753 0.000 0.745 156 L CB -1.245 40.022 42.059 -1.320 0.000 0.898 156 L HN 0.115 nan 8.230 nan 0.000 0.433 157 L N 0.228 121.296 121.223 -0.258 0.000 1.971 157 L HA -0.266 4.073 4.340 -0.002 0.000 0.215 157 L C 2.632 179.615 176.870 0.187 0.000 1.072 157 L CA 2.178 57.015 54.840 -0.005 0.000 0.758 157 L CB -0.863 41.116 42.059 -0.133 0.000 0.889 157 L HN 0.321 nan 8.230 nan 0.000 0.433 158 K N -0.532 120.030 120.400 0.270 0.000 2.063 158 K HA -0.282 4.036 4.320 -0.002 0.000 0.208 158 K C 2.351 179.071 176.600 0.199 0.000 1.048 158 K CA 2.051 58.510 56.287 0.286 0.000 0.928 158 K CB -0.245 32.442 32.500 0.312 0.000 0.713 158 K HN 0.362 nan 8.250 nan 0.000 0.442 159 K N -0.045 120.444 120.400 0.148 0.000 2.026 159 K HA -0.139 4.179 4.320 -0.002 0.000 0.208 159 K C 1.995 178.825 176.600 0.384 0.000 1.048 159 K CA 1.314 57.708 56.287 0.178 0.000 0.929 159 K CB -0.237 32.259 32.500 -0.007 0.000 0.713 159 K HN 0.263 nan 8.250 nan 0.000 0.439 160 A N 1.170 124.268 122.820 0.463 0.000 1.908 160 A HA -0.154 4.164 4.320 -0.002 0.000 0.218 160 A C 2.079 179.895 177.584 0.386 0.000 1.181 160 A CA 1.530 53.895 52.037 0.546 0.000 0.627 160 A CB -0.565 18.764 19.000 0.548 0.000 0.818 160 A HN 0.358 nan 8.150 nan 0.000 0.445 161 I N -0.578 120.169 120.570 0.294 0.000 2.202 161 I HA -0.240 3.928 4.170 -0.002 0.000 0.242 161 I C 2.319 178.550 176.117 0.190 0.000 1.091 161 I CA 1.283 62.710 61.300 0.212 0.000 1.368 161 I CB -0.281 37.824 38.000 0.175 0.000 1.058 161 I HN 0.299 nan 8.210 nan 0.000 0.410 162 I N -0.306 120.385 120.570 0.201 0.000 2.226 162 I HA -0.357 3.811 4.170 -0.002 0.000 0.245 162 I C 2.594 178.827 176.117 0.194 0.000 1.100 162 I CA 1.630 63.028 61.300 0.163 0.000 1.374 162 I CB -0.432 37.660 38.000 0.153 0.000 1.057 162 I HN 0.216 nan 8.210 nan 0.000 0.413 163 Y N 1.408 121.811 120.300 0.173 0.000 2.165 163 Y HA -0.296 4.252 4.550 -0.002 0.000 0.286 163 Y C 1.796 177.734 175.900 0.062 0.000 1.155 163 Y CA 1.765 59.944 58.100 0.132 0.000 1.164 163 Y CB -0.037 38.524 38.460 0.167 0.000 0.978 163 Y HN 0.156 nan 8.280 nan 0.000 0.513 164 D N -0.520 120.022 120.400 0.236 0.000 2.358 164 D HA 0.035 4.673 4.640 -0.002 0.000 0.224 164 D C 1.788 178.113 176.300 0.042 0.000 1.123 164 D CA 0.070 54.141 54.000 0.119 0.000 0.833 164 D CB -0.073 40.836 40.800 0.182 0.000 0.946 164 D HN 0.389 nan 8.370 nan 0.000 0.505 165 R N 0.521 121.040 120.500 0.030 0.000 2.096 165 R HA -0.143 4.196 4.340 -0.002 0.000 0.240 165 R C 1.681 177.972 176.300 -0.014 0.000 1.139 165 R CA 1.934 58.043 56.100 0.015 0.000 0.952 165 R CB 0.033 30.340 30.300 0.011 0.000 0.854 165 R HN 0.132 nan 8.270 nan 0.000 0.436 166 T N -2.820 111.713 114.554 -0.034 0.000 3.129 166 T HA 0.162 4.511 4.350 -0.002 0.000 0.267 166 T C 0.107 174.776 174.700 -0.052 0.000 1.018 166 T CA -0.381 61.694 62.100 -0.042 0.000 0.903 166 T CB 0.447 69.289 68.868 -0.043 0.000 1.067 166 T HN -0.052 nan 8.240 nan 0.000 0.549 167 T N 3.146 117.667 114.554 -0.055 0.000 2.867 167 T HA 0.090 4.439 4.350 -0.002 0.000 0.297 167 T C 1.133 175.784 174.700 -0.081 0.000 0.989 167 T CA 0.063 62.122 62.100 -0.067 0.000 1.159 167 T CB 1.020 69.855 68.868 -0.055 0.000 0.928 167 T HN 0.411 nan 8.240 nan 0.000 0.538 168 E N 1.483 121.632 120.200 -0.085 0.000 2.106 168 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 168 E C 0.796 177.324 176.600 -0.120 0.000 0.984 168 E CA 0.262 56.613 56.400 -0.083 0.000 0.806 168 E CB 0.098 29.761 29.700 -0.062 0.000 0.750 168 E HN 0.585 nan 8.360 nan 0.000 0.458 169 E N 1.114 121.193 120.200 -0.201 0.000 3.072 169 E HA -0.201 4.148 4.350 -0.002 0.000 0.241 169 E C 0.362 176.809 176.600 -0.255 0.000 0.962 169 E CA -0.062 56.135 56.400 -0.339 0.000 0.955 169 E CB -0.240 29.030 29.700 -0.717 0.000 0.899 169 E HN 0.097 nan 8.360 nan 0.000 0.547 170 F N 5.279 125.013 119.950 -0.360 0.000 2.063 170 F HA -0.315 4.210 4.527 -0.003 0.000 0.297 170 F C 1.309 176.859 175.800 -0.418 0.000 1.099 170 F CA 2.066 59.821 58.000 -0.408 0.000 1.220 170 F CB -0.338 38.337 39.000 -0.542 0.000 0.972 170 F HN 0.624 nan 8.300 nan 0.000 0.487 171 F N -0.546 119.278 119.950 -0.210 0.000 2.502 171 F HA -0.143 4.382 4.527 -0.002 0.000 0.298 171 F C 2.144 177.834 175.800 -0.182 0.000 1.111 171 F CA 0.115 57.991 58.000 -0.206 0.000 1.445 171 F CB -0.273 38.679 39.000 -0.080 0.000 1.081 171 F HN 0.018 nan 8.300 nan 0.000 0.558 172 I N -0.536 119.964 120.570 -0.117 0.000 2.400 172 I HA -0.139 4.029 4.170 -0.002 0.000 0.248 172 I C 2.235 178.314 176.117 -0.063 0.000 1.109 172 I CA 1.019 62.291 61.300 -0.045 0.000 1.425 172 I CB -1.038 36.910 38.000 -0.086 0.000 1.094 172 I HN 0.124 nan 8.210 nan 0.000 0.425 173 Q N 0.924 120.628 119.800 -0.161 0.000 2.119 173 Q HA -0.135 4.203 4.340 -0.002 0.000 0.201 173 Q C 2.100 177.989 176.000 -0.184 0.000 0.972 173 Q CA 1.034 56.744 55.803 -0.155 0.000 0.847 173 Q CB -0.231 28.398 28.738 -0.181 0.000 0.903 173 Q HN 0.403 nan 8.270 nan 0.000 0.433 174 K N 0.523 120.725 120.400 -0.331 0.000 2.097 174 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 174 K C 1.972 178.570 176.600 -0.004 0.000 1.049 174 K CA 1.136 57.242 56.287 -0.301 0.000 0.933 174 K CB -0.307 31.870 32.500 -0.538 0.000 0.717 174 K HN 0.157 nan 8.250 nan 0.000 0.442 175 A N 1.465 124.343 122.820 0.098 0.000 1.898 175 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 175 A C 2.287 179.990 177.584 0.199 0.000 1.181 175 A CA 1.064 53.246 52.037 0.242 0.000 0.620 175 A CB -0.529 18.608 19.000 0.227 0.000 0.819 175 A HN 0.175 nan 8.150 nan 0.000 0.442 176 I N -0.214 120.428 120.570 0.121 0.000 2.127 176 I HA -0.235 3.934 4.170 -0.002 0.000 0.241 176 I C 2.744 178.935 176.117 0.125 0.000 1.075 176 I CA 1.270 62.641 61.300 0.118 0.000 1.334 176 I CB -0.732 37.313 38.000 0.075 0.000 1.040 176 I HN 0.395 nan 8.210 nan 0.000 0.405 177 G N 0.082 108.929 108.800 0.078 0.000 2.440 177 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.218 177 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.218 177 G C 1.418 176.412 174.900 0.157 0.000 1.154 177 G CA 0.441 45.578 45.100 0.061 0.000 0.767 177 G HN 0.406 nan 8.290 nan 0.000 0.552 178 W N 1.721 123.011 121.300 -0.015 0.000 2.379 178 W HA 0.020 4.678 4.660 -0.003 0.000 0.307 178 W C 2.699 179.256 176.519 0.063 0.000 1.200 178 W CA 1.141 58.493 57.345 0.012 0.000 1.297 178 W CB -0.751 28.728 29.460 0.032 0.000 1.140 178 W HN 0.238 nan 8.180 nan 0.000 0.507 179 S N 0.698 116.556 115.700 0.263 0.000 2.382 179 S HA -0.181 4.287 4.470 -0.002 0.000 0.228 179 S C 2.035 176.769 174.600 0.225 0.000 1.027 179 S CA 1.606 59.896 58.200 0.150 0.000 0.991 179 S CB -0.516 62.761 63.200 0.129 0.000 0.823 179 S HN 0.198 nan 8.310 nan 0.000 0.469 180 L N 1.348 122.712 121.223 0.234 0.000 2.027 180 L HA -0.107 4.232 4.340 -0.002 0.000 0.206 180 L C 2.703 179.702 176.870 0.216 0.000 1.074 180 L CA 1.521 56.516 54.840 0.259 0.000 0.745 180 L CB -0.548 41.623 42.059 0.186 0.000 0.898 180 L HN 0.348 nan 8.230 nan 0.000 0.433 181 R N -0.444 120.139 120.500 0.138 0.000 2.092 181 R HA -0.164 4.175 4.340 -0.002 0.000 0.231 181 R C 2.158 178.608 176.300 0.250 0.000 1.119 181 R CA 1.039 57.154 56.100 0.025 0.000 0.970 181 R CB -0.397 29.706 30.300 -0.328 0.000 0.864 181 R HN 0.293 nan 8.270 nan 0.000 0.440 182 Q N 0.297 120.291 119.800 0.324 0.000 2.030 182 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 182 Q C 1.923 178.099 176.000 0.293 0.000 0.986 182 Q CA 1.687 57.690 55.803 0.333 0.000 0.843 182 Q CB -0.644 28.218 28.738 0.207 0.000 0.904 182 Q HN 0.451 nan 8.270 nan 0.000 0.420 183 Y N 1.686 122.059 120.300 0.123 0.000 2.333 183 Y HA -0.183 4.365 4.550 -0.002 0.000 0.290 183 Y C 2.376 178.347 175.900 0.119 0.000 1.144 183 Y CA 1.468 59.616 58.100 0.080 0.000 1.228 183 Y CB -0.355 38.131 38.460 0.043 0.000 0.985 183 Y HN 0.188 nan 8.280 nan 0.000 0.542 184 S N -0.999 114.765 115.700 0.106 0.000 2.515 184 S HA -0.115 4.353 4.470 -0.002 0.000 0.231 184 S C 1.747 176.376 174.600 0.048 0.000 0.987 184 S CA 0.738 58.962 58.200 0.040 0.000 0.936 184 S CB -0.364 62.913 63.200 0.128 0.000 0.766 184 S HN 0.496 nan 8.310 nan 0.000 0.528 185 K N 0.465 120.925 120.400 0.099 0.000 2.288 185 K HA 0.045 4.364 4.320 -0.002 0.000 0.201 185 K C 1.791 178.370 176.600 -0.034 0.000 1.048 185 K CA 1.497 57.812 56.287 0.046 0.000 0.956 185 K CB -0.140 32.388 32.500 0.047 0.000 0.746 185 K HN 0.411 nan 8.250 nan 0.000 0.461 186 T N 0.054 114.543 114.554 -0.108 0.000 3.004 186 T HA 0.002 4.351 4.350 -0.002 0.000 0.243 186 T C 0.575 175.116 174.700 -0.266 0.000 1.020 186 T CA 0.523 62.525 62.100 -0.165 0.000 1.145 186 T CB 0.115 68.907 68.868 -0.126 0.000 0.876 186 T HN 0.015 nan 8.240 nan 0.000 0.449 187 N N 1.385 119.785 118.700 -0.501 0.000 2.750 187 N HA 0.245 4.984 4.740 -0.002 0.000 0.253 187 N C -2.335 173.045 175.510 -0.217 0.000 1.408 187 N CA -2.057 50.749 53.050 -0.407 0.000 0.780 187 N CB 1.496 39.600 38.487 -0.640 0.000 1.191 187 N HN -0.003 nan 8.380 nan 0.000 0.511 188 P HA -0.200 nan 4.420 nan 0.000 0.216 188 P C 1.208 178.534 177.300 0.044 0.000 1.150 188 P CA 1.109 64.210 63.100 0.002 0.000 0.837 188 P CB 0.635 32.342 31.700 0.011 0.000 0.786 189 Q N -1.183 118.646 119.800 0.048 0.000 2.079 189 Q HA -0.176 4.162 4.340 -0.002 0.000 0.200 189 Q C 2.207 178.278 176.000 0.120 0.000 0.974 189 Q CA 1.409 57.253 55.803 0.069 0.000 0.840 189 Q CB -0.609 28.167 28.738 0.064 0.000 0.898 189 Q HN 0.202 nan 8.270 nan 0.000 0.430 190 W N 0.065 121.354 121.300 -0.018 0.000 2.381 190 W HA -0.165 4.494 4.660 -0.003 0.000 0.301 190 W C 1.782 178.337 176.519 0.060 0.000 1.205 190 W CA 1.381 58.749 57.345 0.039 0.000 1.285 190 W CB -0.130 29.387 29.460 0.095 0.000 1.133 190 W HN -0.049 nan 8.180 nan 0.000 0.521 191 V N 0.791 120.935 119.914 0.384 0.000 2.307 191 V HA -0.289 3.829 4.120 -0.002 0.000 0.245 191 V C 2.474 178.588 176.094 0.034 0.000 1.045 191 V CA 2.347 64.797 62.300 0.250 0.000 1.024 191 V CB -0.942 31.040 31.823 0.265 0.000 0.651 191 V HN 0.204 nan 8.190 nan 0.000 0.449 192 E N 0.330 120.549 120.200 0.031 0.000 2.077 192 E HA -0.245 4.103 4.350 -0.002 0.000 0.193 192 E C 2.180 178.748 176.600 -0.054 0.000 0.989 192 E CA 1.670 58.066 56.400 -0.005 0.000 0.800 192 E CB -0.031 29.674 29.700 0.008 0.000 0.746 192 E HN 0.718 nan 8.360 nan 0.000 0.452 193 E N 0.602 120.752 120.200 -0.084 0.000 2.072 193 E HA -0.088 4.260 4.350 -0.002 0.000 0.191 193 E C 1.569 178.050 176.600 -0.199 0.000 0.985 193 E CA 0.051 56.375 56.400 -0.127 0.000 0.801 193 E CB -0.071 29.555 29.700 -0.123 0.000 0.750 193 E HN 0.188 nan 8.360 nan 0.000 0.452 197 E N 0.715 120.868 120.200 -0.079 0.000 2.400 197 E HA 0.152 4.500 4.350 -0.002 0.000 0.195 197 E C -0.128 176.436 176.600 -0.060 0.000 1.012 197 E CA 0.376 56.733 56.400 -0.072 0.000 0.875 197 E CB 0.607 30.251 29.700 -0.093 0.000 0.859 197 E HN 0.136 nan 8.360 nan 0.000 0.498 198 L N 1.275 122.460 121.223 -0.063 0.000 2.334 198 L HA 0.335 4.674 4.340 -0.002 0.000 0.273 198 L C -0.334 176.516 176.870 -0.034 0.000 1.013 198 L CA -1.005 53.809 54.840 -0.044 0.000 0.816 198 L CB 2.250 44.283 42.059 -0.043 0.000 1.278 198 L HN -0.190 nan 8.230 nan 0.000 0.431 199 V N 4.488 124.387 119.914 -0.025 0.000 2.313 199 V HA 0.208 4.327 4.120 -0.002 0.000 0.252 199 V C 0.419 176.501 176.094 -0.020 0.000 1.112 199 V CA -0.170 62.117 62.300 -0.022 0.000 0.984 199 V CB -0.012 31.799 31.823 -0.020 0.000 1.157 199 V HN 0.461 nan 8.190 nan 0.000 0.493 200 L N 3.478 124.689 121.223 -0.021 0.000 2.421 200 L HA 0.450 4.789 4.340 -0.002 0.000 0.263 200 L C 1.083 177.939 176.870 -0.022 0.000 1.122 200 L CA -0.252 54.577 54.840 -0.018 0.000 0.804 200 L CB 1.259 43.308 42.059 -0.016 0.000 1.150 200 L HN 0.694 nan 8.230 nan 0.000 0.457 201 S N 0.743 116.428 115.700 -0.026 0.000 2.563 201 S HA 0.092 4.561 4.470 -0.002 0.000 0.284 201 S C -1.838 172.743 174.600 -0.032 0.000 1.331 201 S CA -0.915 57.266 58.200 -0.032 0.000 1.047 201 S CB 0.638 63.813 63.200 -0.042 0.000 0.859 201 S HN 0.434 nan 8.310 nan 0.000 0.514 202 P HA -0.123 nan 4.420 nan 0.000 0.216 202 P C 1.650 178.927 177.300 -0.037 0.000 1.150 202 P CA 0.555 63.638 63.100 -0.029 0.000 0.843 202 P CB -0.062 31.624 31.700 -0.022 0.000 0.787 203 L N -0.128 121.068 121.223 -0.046 0.000 2.017 203 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 203 L C 2.258 179.079 176.870 -0.082 0.000 1.073 203 L CA 2.276 57.075 54.840 -0.068 0.000 0.745 203 L CB -1.600 40.406 42.059 -0.088 0.000 0.894 203 L HN -0.099 nan 8.230 nan 0.000 0.432 204 A N -1.126 121.651 122.820 -0.071 0.000 1.933 204 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 204 A C 2.297 179.860 177.584 -0.036 0.000 1.175 204 A CA 1.843 53.849 52.037 -0.051 0.000 0.628 204 A CB -0.691 18.292 19.000 -0.029 0.000 0.814 204 A HN 0.656 nan 8.150 nan 0.000 0.444 205 Q N -0.550 119.230 119.800 -0.035 0.000 2.046 205 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 205 Q C 2.307 178.284 176.000 -0.038 0.000 0.975 205 Q CA 1.835 57.620 55.803 -0.030 0.000 0.836 205 Q CB -0.171 28.551 28.738 -0.028 0.000 0.896 205 Q HN 0.631 nan 8.270 nan 0.000 0.428 206 R N -0.151 120.322 120.500 -0.045 0.000 2.080 206 R HA -0.164 4.175 4.340 -0.002 0.000 0.236 206 R C 2.117 178.373 176.300 -0.074 0.000 1.137 206 R CA 1.791 57.860 56.100 -0.052 0.000 0.943 206 R CB -0.063 30.208 30.300 -0.049 0.000 0.846 206 R HN 0.313 nan 8.270 nan 0.000 0.431 207 E N -0.904 119.245 120.200 -0.085 0.000 2.153 207 E HA -0.124 4.224 4.350 -0.002 0.000 0.194 207 E C 1.818 178.355 176.600 -0.106 0.000 0.988 207 E CA 1.352 57.685 56.400 -0.111 0.000 0.811 207 E CB -0.199 29.431 29.700 -0.117 0.000 0.746 207 E HN 0.587 nan 8.360 nan 0.000 0.466 208 G N 0.406 109.169 108.800 -0.061 0.000 2.511 208 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.217 208 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.217 208 G C 1.410 176.274 174.900 -0.059 0.000 1.133 208 G CA 0.373 45.456 45.100 -0.028 0.000 0.792 208 G HN 0.152 nan 8.290 nan 0.000 0.539 209 S N 0.452 116.105 115.700 -0.078 0.000 2.572 209 S HA 0.175 4.644 4.470 -0.002 0.000 0.228 209 S C 1.752 176.296 174.600 -0.093 0.000 0.963 209 S CA -0.375 57.788 58.200 -0.061 0.000 0.939 209 S CB 0.368 63.549 63.200 -0.033 0.000 0.804 209 S HN 0.132 nan 8.310 nan 0.000 0.480 210 K N 1.346 121.618 120.400 -0.213 0.000 2.152 210 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 210 K C 0.649 177.213 176.600 -0.059 0.000 1.048 210 K CA 1.421 57.568 56.287 -0.232 0.000 0.933 210 K CB -0.328 31.909 32.500 -0.439 0.000 0.721 210 K HN 0.635 nan 8.250 nan 0.000 0.447 211 Y N 0.043 120.362 120.300 0.032 0.000 2.467 211 Y HA 0.223 4.771 4.550 -0.003 0.000 0.250 211 Y C 0.804 176.716 175.900 0.019 0.000 1.155 211 Y CA -0.890 57.226 58.100 0.027 0.000 1.249 211 Y CB 0.388 38.869 38.460 0.036 0.000 1.146 211 Y HN -0.181 nan 8.280 nan 0.000 0.524 212 L N -0.088 121.211 121.223 0.126 0.000 2.436 212 L HA 0.245 4.583 4.340 -0.002 0.000 0.265 212 L C 1.451 178.357 176.870 0.061 0.000 1.168 212 L CA -0.219 54.667 54.840 0.077 0.000 0.815 212 L CB 0.906 42.990 42.059 0.043 0.000 1.109 212 L HN 0.139 nan 8.230 nan 0.000 0.462 213 A N 2.269 125.116 122.820 0.045 0.000 2.015 213 A HA -0.079 4.239 4.320 -0.002 0.000 0.219 213 A C 0.930 178.528 177.584 0.024 0.000 1.163 213 A CA 1.187 53.243 52.037 0.032 0.000 0.646 213 A CB -0.096 18.919 19.000 0.024 0.000 0.806 213 A HN 0.706 nan 8.150 nan 0.000 0.448 214 K N -0.798 119.613 120.400 0.020 0.000 2.507 214 K HA 0.621 4.939 4.320 -0.002 0.000 0.251 214 K C -0.511 176.094 176.600 0.008 0.000 0.943 214 K CA -0.295 55.999 56.287 0.011 0.000 0.794 214 K CB 1.708 34.213 32.500 0.008 0.000 1.188 214 K HN 0.173 nan 8.250 nan 0.000 0.428 215 A N 0.000 122.822 122.820 0.003 0.000 2.254 215 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 215 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 215 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486