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 1m70_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.007 0.000 0.831 2 G N 0.178 108.988 108.800 0.016 0.000 2.476 2 G HA2 0.503 4.462 3.960 -0.001 0.000 0.286 2 G HA3 0.503 4.462 3.960 -0.001 0.000 0.286 2 G C -0.839 174.071 174.900 0.016 0.000 1.177 2 G CA -0.093 45.017 45.100 0.017 0.000 0.870 2 G HN 0.666 nan 8.290 nan 0.000 0.528 3 D N 0.955 121.362 120.400 0.011 0.000 2.396 3 D HA 0.426 5.066 4.640 -0.001 0.000 0.225 3 D C 1.205 177.516 176.300 0.018 0.000 1.121 3 D CA -0.129 53.876 54.000 0.009 0.000 0.853 3 D CB 1.305 42.104 40.800 -0.001 0.000 1.043 3 D HN 0.264 nan 8.370 nan 0.000 0.500 4 A N 4.054 126.895 122.820 0.035 0.000 1.933 4 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 4 A C 1.897 179.531 177.584 0.084 0.000 1.175 4 A CA 1.298 53.384 52.037 0.082 0.000 0.628 4 A CB -0.384 18.658 19.000 0.071 0.000 0.814 4 A HN 0.701 nan 8.150 nan 0.000 0.444 5 E N -0.256 119.965 120.200 0.036 0.000 2.077 5 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 5 E C 2.153 178.723 176.600 -0.049 0.000 0.989 5 E CA 0.943 57.345 56.400 0.004 0.000 0.800 5 E CB -0.215 29.485 29.700 0.000 0.000 0.746 5 E HN 0.565 nan 8.360 nan 0.000 0.452 6 A N 0.565 123.360 122.820 -0.042 0.000 1.898 6 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 6 A C 2.389 179.905 177.584 -0.114 0.000 1.181 6 A CA 1.567 53.565 52.037 -0.065 0.000 0.620 6 A CB -1.035 17.941 19.000 -0.040 0.000 0.819 6 A HN 0.430 nan 8.150 nan 0.000 0.442 7 G N -1.026 107.709 108.800 -0.108 0.000 2.448 7 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 7 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 7 G C 1.521 176.135 174.900 -0.477 0.000 1.127 7 G CA 0.986 45.981 45.100 -0.174 0.000 0.766 7 G HN 0.630 nan 8.290 nan 0.000 0.552 8 Q N -0.001 119.434 119.800 -0.607 0.000 2.234 8 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 8 Q C 2.275 177.937 176.000 -0.563 0.000 0.980 8 Q CA 1.274 56.466 55.803 -1.018 0.000 0.869 8 Q CB -0.334 28.069 28.738 -0.559 0.000 0.912 8 Q HN 0.400 nan 8.270 nan 0.000 0.436 9 G N -0.507 108.101 108.800 -0.320 0.000 3.233 9 G HA2 0.029 3.989 3.960 -0.001 0.000 0.227 9 G HA3 0.029 3.989 3.960 -0.001 0.000 0.227 9 G C 0.433 175.234 174.900 -0.165 0.000 1.175 9 G CA -0.239 44.739 45.100 -0.204 0.000 0.781 9 G HN 0.156 nan 8.290 nan 0.000 0.542 10 K N 0.458 120.740 120.400 -0.196 0.000 2.537 10 K HA 0.213 4.533 4.320 -0.001 0.000 0.206 10 K C 0.714 177.262 176.600 -0.086 0.000 1.041 10 K CA -0.028 56.189 56.287 -0.116 0.000 1.090 10 K CB 1.353 33.797 32.500 -0.093 0.000 0.833 10 K HN 0.230 nan 8.250 nan 0.000 0.493 11 V N -3.785 116.060 119.914 -0.114 0.000 3.078 11 V HA 0.387 4.506 4.120 -0.001 0.000 0.344 11 V C 1.403 177.506 176.094 0.014 0.000 1.409 11 V CA -0.028 62.259 62.300 -0.021 0.000 1.146 11 V CB 0.425 32.227 31.823 -0.036 0.000 1.126 11 V HN 0.087 nan 8.190 nan 0.000 0.513 12 A N 0.853 123.664 122.820 -0.015 0.000 1.892 12 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 12 A C 2.219 179.820 177.584 0.028 0.000 1.188 12 A CA 2.514 54.552 52.037 0.001 0.000 0.631 12 A CB -0.614 18.379 19.000 -0.012 0.000 0.822 12 A HN 0.856 nan 8.150 nan 0.000 0.447 13 V N -0.364 119.567 119.914 0.028 0.000 2.809 13 V HA -0.215 3.904 4.120 -0.001 0.000 0.256 13 V C 2.251 178.371 176.094 0.044 0.000 1.080 13 V CA 2.099 64.414 62.300 0.026 0.000 1.102 13 V CB -0.781 31.051 31.823 0.015 0.000 0.705 13 V HN 0.731 nan 8.190 nan 0.000 0.475 14 C N 0.416 119.771 119.300 0.092 0.000 2.446 14 C HA 0.125 4.585 4.460 -0.001 0.000 0.279 14 C C 2.773 177.853 174.990 0.150 0.000 1.366 14 C CA 0.223 59.332 59.018 0.152 0.000 1.763 14 C CB -1.819 26.082 27.740 0.268 0.000 1.929 14 C HN 0.638 nan 8.230 nan 0.000 0.509 15 G N 1.130 110.010 108.800 0.133 0.000 2.422 15 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.218 15 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.218 15 G C 1.879 176.833 174.900 0.091 0.000 1.146 15 G CA 1.018 46.201 45.100 0.137 0.000 0.769 15 G HN 0.604 nan 8.290 nan 0.000 0.547 16 A N -0.266 122.582 122.820 0.046 0.000 1.940 16 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 16 A C 2.547 180.147 177.584 0.026 0.000 1.176 16 A CA 1.938 53.996 52.037 0.034 0.000 0.631 16 A CB -0.792 18.216 19.000 0.015 0.000 0.814 16 A HN 0.447 nan 8.150 nan 0.000 0.446 17 C N -2.527 116.720 119.300 -0.089 0.000 2.541 17 C HA 0.144 4.604 4.460 -0.001 0.000 0.284 17 C C 2.362 177.255 174.990 -0.161 0.000 1.341 17 C CA 0.627 59.485 59.018 -0.267 0.000 1.732 17 C CB -1.095 26.060 27.740 -0.975 0.000 2.126 17 C HN 0.677 nan 8.230 nan 0.000 0.505 18 H N 0.445 119.498 119.070 -0.029 0.000 2.563 18 H HA 0.276 4.831 4.556 -0.001 0.000 0.264 18 H C 1.335 176.701 175.328 0.063 0.000 0.957 18 H CA 1.209 57.246 56.048 -0.018 0.000 1.173 18 H CB -0.076 29.580 29.762 -0.176 0.000 1.420 18 H HN 0.582 nan 8.280 nan 0.000 0.551 19 G N 0.247 109.163 108.800 0.194 0.000 2.705 19 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.686 19 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.686 19 G C 0.876 175.929 174.900 0.256 0.000 1.285 19 G CA -0.156 45.057 45.100 0.188 0.000 0.800 19 G HN 0.102 nan 8.290 nan 0.000 0.611 20 V N 0.880 120.919 119.914 0.209 0.000 2.392 20 V HA -0.164 3.955 4.120 -0.001 0.000 0.249 20 V C 2.382 178.682 176.094 0.344 0.000 1.059 20 V CA 3.010 65.450 62.300 0.233 0.000 1.051 20 V CB -0.408 31.503 31.823 0.148 0.000 0.658 20 V HN 1.010 nan 8.190 nan 0.000 0.455 21 D N -1.035 119.533 120.400 0.280 0.000 2.369 21 D HA 0.223 4.863 4.640 -0.001 0.000 0.211 21 D C 1.415 177.890 176.300 0.292 0.000 1.077 21 D CA 0.711 54.845 54.000 0.223 0.000 0.842 21 D CB 0.363 41.224 40.800 0.102 0.000 0.947 21 D HN 0.455 nan 8.370 nan 0.000 0.509 22 G N 0.775 109.798 108.800 0.370 0.000 2.132 22 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.234 22 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.234 22 G C 0.215 175.156 174.900 0.068 0.000 0.989 22 G CA -0.090 45.108 45.100 0.163 0.000 0.676 22 G HN 0.353 nan 8.290 nan 0.000 0.522 23 N N 0.497 119.257 118.700 0.100 0.000 2.480 23 N HA 0.226 4.966 4.740 -0.001 0.000 0.281 23 N C 0.406 175.982 175.510 0.110 0.000 1.381 23 N CA 0.385 53.474 53.050 0.064 0.000 0.903 23 N CB 1.047 39.560 38.487 0.042 0.000 1.274 23 N HN 0.339 nan 8.380 nan 0.000 0.505 24 S N 1.933 117.727 115.700 0.156 0.000 2.558 24 S HA 0.086 4.555 4.470 -0.001 0.000 0.288 24 S C -1.131 173.616 174.600 0.246 0.000 1.318 24 S CA -0.642 57.663 58.200 0.175 0.000 1.056 24 S CB 0.805 64.117 63.200 0.186 0.000 0.853 24 S HN 0.219 nan 8.310 nan 0.000 0.505 25 P HA 0.141 nan 4.420 nan 0.000 0.245 25 P C -0.072 177.120 177.300 -0.180 0.000 1.212 25 P CA 0.112 63.272 63.100 0.100 0.000 0.774 25 P CB -0.265 31.459 31.700 0.041 0.000 0.999 26 A N 2.251 124.978 122.820 -0.155 0.000 2.537 26 A HA 0.159 4.479 4.320 -0.001 0.000 0.260 26 A C -1.238 175.999 177.584 -0.579 0.000 1.082 26 A CA -0.622 51.211 52.037 -0.340 0.000 0.765 26 A CB -0.449 18.364 19.000 -0.313 0.000 1.019 26 A HN 0.080 nan 8.150 nan 0.000 0.507 27 P HA -0.073 nan 4.420 nan 0.000 0.223 27 P C 0.744 177.880 177.300 -0.273 0.000 1.151 27 P CA 1.008 63.761 63.100 -0.579 0.000 0.787 27 P CB 0.197 31.714 31.700 -0.305 0.000 0.788 28 N N -1.458 117.055 118.700 -0.311 0.000 2.353 28 N HA 0.045 4.784 4.740 -0.001 0.000 0.185 28 N C -0.263 175.330 175.510 0.138 0.000 1.098 28 N CA 0.449 53.443 53.050 -0.094 0.000 0.872 28 N CB 0.103 38.475 38.487 -0.191 0.000 0.970 28 N HN 0.126 nan 8.380 nan 0.000 0.467 29 F N 3.026 122.974 119.950 -0.003 0.000 2.385 29 F HA 0.405 4.931 4.527 -0.001 0.000 0.360 29 F C -1.872 173.897 175.800 -0.052 0.000 1.122 29 F CA -3.759 54.192 58.000 -0.083 0.000 1.090 29 F CB 0.812 39.674 39.000 -0.231 0.000 1.150 29 F HN -0.175 nan 8.300 nan 0.000 0.472 30 P HA 0.066 nan 4.420 nan 0.000 0.271 30 P C -0.639 176.611 177.300 -0.083 0.000 1.216 30 P CA -0.370 62.451 63.100 -0.466 0.000 0.776 30 P CB 0.857 31.834 31.700 -1.205 0.000 0.881 31 K N 2.493 122.805 120.400 -0.147 0.000 2.412 31 K HA 0.136 4.455 4.320 -0.001 0.000 0.281 31 K C 1.078 177.581 176.600 -0.161 0.000 1.027 31 K CA -0.113 56.096 56.287 -0.129 0.000 0.989 31 K CB 0.336 32.710 32.500 -0.210 0.000 0.935 31 K HN 0.451 nan 8.250 nan 0.000 0.475 32 L N 1.778 122.877 121.223 -0.207 0.000 2.556 32 L HA 0.157 4.496 4.340 -0.001 0.000 0.226 32 L C 0.783 177.598 176.870 -0.092 0.000 1.089 32 L CA -0.231 54.446 54.840 -0.273 0.000 0.864 32 L CB 0.257 41.843 42.059 -0.789 0.000 1.067 32 L HN 0.629 nan 8.230 nan 0.000 0.477 33 A N 0.793 123.591 122.820 -0.035 0.000 2.545 33 A HA 0.376 4.695 4.320 -0.001 0.000 0.253 33 A C 1.443 179.027 177.584 0.000 0.000 1.074 33 A CA 0.818 52.867 52.037 0.021 0.000 0.760 33 A CB -0.432 18.575 19.000 0.012 0.000 1.005 33 A HN 0.603 nan 8.150 nan 0.000 0.506 34 G N 1.045 109.850 108.800 0.009 0.000 2.184 34 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.264 34 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.264 34 G C 0.393 175.308 174.900 0.025 0.000 0.975 34 G CA 0.721 45.825 45.100 0.006 0.000 0.642 34 G HN 1.223 nan 8.290 nan 0.000 0.536 35 Q N 1.081 120.907 119.800 0.042 0.000 2.421 35 Q HA 0.532 4.872 4.340 -0.001 0.000 0.255 35 Q C 1.144 177.203 176.000 0.099 0.000 1.013 35 Q CA 0.675 56.524 55.803 0.076 0.000 0.895 35 Q CB 0.387 29.193 28.738 0.113 0.000 1.271 35 Q HN 0.883 nan 8.270 nan 0.000 0.460 36 G N 2.091 110.959 108.800 0.114 0.000 2.432 36 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.239 36 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.239 36 G C 0.287 175.274 174.900 0.145 0.000 1.291 36 G CA 0.072 45.240 45.100 0.112 0.000 0.863 36 G HN 0.937 nan 8.290 nan 0.000 0.560 37 E N 1.478 121.735 120.200 0.095 0.000 2.051 37 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 37 E C 2.321 178.972 176.600 0.086 0.000 0.991 37 E CA 1.003 57.454 56.400 0.085 0.000 0.799 37 E CB -0.022 29.711 29.700 0.055 0.000 0.748 37 E HN 0.620 nan 8.360 nan 0.000 0.449 38 R N -0.591 119.957 120.500 0.080 0.000 2.083 38 R HA -0.230 4.110 4.340 -0.001 0.000 0.237 38 R C 2.399 178.763 176.300 0.106 0.000 1.137 38 R CA 1.828 57.970 56.100 0.071 0.000 0.951 38 R CB -0.554 29.773 30.300 0.045 0.000 0.851 38 R HN 0.316 nan 8.270 nan 0.000 0.434 39 Y N 1.171 121.500 120.300 0.048 0.000 2.145 39 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 39 Y C 1.930 177.874 175.900 0.072 0.000 1.145 39 Y CA 1.818 59.965 58.100 0.079 0.000 1.148 39 Y CB -0.307 38.217 38.460 0.106 0.000 0.981 39 Y HN 0.055 nan 8.280 nan 0.000 0.507 40 L N -0.721 120.539 121.223 0.063 0.000 2.042 40 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 40 L C 2.437 179.260 176.870 -0.078 0.000 1.076 40 L CA 1.241 56.058 54.840 -0.039 0.000 0.749 40 L CB -0.743 41.365 42.059 0.082 0.000 0.893 40 L HN 0.343 nan 8.230 nan 0.000 0.432 41 L N 0.315 121.525 121.223 -0.022 0.000 2.017 41 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 41 L C 2.577 179.415 176.870 -0.054 0.000 1.073 41 L CA 1.864 56.692 54.840 -0.019 0.000 0.745 41 L CB -0.601 41.463 42.059 0.008 0.000 0.894 41 L HN 0.138 nan 8.230 nan 0.000 0.432 42 K N -1.279 119.073 120.400 -0.079 0.000 2.032 42 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 42 K C 2.079 178.597 176.600 -0.137 0.000 1.048 42 K CA 1.673 57.908 56.287 -0.087 0.000 0.927 42 K CB -0.081 32.380 32.500 -0.064 0.000 0.712 42 K HN 0.394 nan 8.250 nan 0.000 0.441 43 Q N 0.631 120.266 119.800 -0.274 0.000 2.119 43 Q HA -0.106 4.233 4.340 -0.001 0.000 0.201 43 Q C 2.275 178.208 176.000 -0.112 0.000 0.972 43 Q CA 1.105 56.771 55.803 -0.229 0.000 0.847 43 Q CB -0.233 28.294 28.738 -0.351 0.000 0.903 43 Q HN 0.397 nan 8.270 nan 0.000 0.433 44 L N 0.777 121.944 121.223 -0.093 0.000 2.012 44 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 44 L C 2.581 179.435 176.870 -0.027 0.000 1.073 44 L CA 1.278 56.093 54.840 -0.043 0.000 0.748 44 L CB -0.519 41.529 42.059 -0.018 0.000 0.891 44 L HN 0.233 nan 8.230 nan 0.000 0.431 45 Q N -0.188 119.595 119.800 -0.028 0.000 2.084 45 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 45 Q C 1.852 177.846 176.000 -0.010 0.000 0.978 45 Q CA 1.498 57.292 55.803 -0.014 0.000 0.844 45 Q CB -0.334 28.398 28.738 -0.010 0.000 0.898 45 Q HN 0.552 nan 8.270 nan 0.000 0.426 46 D N 0.558 120.947 120.400 -0.018 0.000 2.117 46 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 46 D C 2.061 178.360 176.300 -0.001 0.000 0.982 46 D CA 0.758 54.755 54.000 -0.005 0.000 0.828 46 D CB -0.189 40.609 40.800 -0.003 0.000 0.967 46 D HN 0.227 nan 8.370 nan 0.000 0.464 47 I N 0.771 121.336 120.570 -0.008 0.000 2.252 47 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 47 I C 2.448 178.566 176.117 0.002 0.000 1.102 47 I CA 0.892 62.193 61.300 0.000 0.000 1.385 47 I CB -0.147 37.852 38.000 -0.001 0.000 1.064 47 I HN -0.051 nan 8.210 nan 0.000 0.414 48 K N 1.496 121.895 120.400 -0.001 0.000 2.009 48 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 48 K C 2.193 178.796 176.600 0.004 0.000 1.049 48 K CA 1.882 58.170 56.287 0.002 0.000 0.929 48 K CB -0.181 32.320 32.500 0.001 0.000 0.714 48 K HN 0.290 nan 8.250 nan 0.000 0.440 49 A N 0.337 123.159 122.820 0.004 0.000 1.930 49 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 49 A C 2.299 179.888 177.584 0.008 0.000 1.175 49 A CA 1.767 53.807 52.037 0.007 0.000 0.627 49 A CB -0.902 18.102 19.000 0.008 0.000 0.815 49 A HN 0.577 nan 8.150 nan 0.000 0.443 50 G N -1.598 107.208 108.800 0.009 0.000 2.623 50 G HA2 0.121 4.081 3.960 -0.001 0.000 0.214 50 G HA3 0.121 4.081 3.960 -0.001 0.000 0.214 50 G C 1.259 176.165 174.900 0.010 0.000 1.138 50 G CA 1.056 46.163 45.100 0.011 0.000 0.794 50 G HN 0.479 nan 8.290 nan 0.000 0.535 51 S N -0.497 115.208 115.700 0.009 0.000 2.539 51 S HA 0.189 4.658 4.470 -0.001 0.000 0.221 51 S C 0.798 175.402 174.600 0.007 0.000 0.987 51 S CA -0.273 57.932 58.200 0.008 0.000 0.929 51 S CB 0.640 63.845 63.200 0.009 0.000 0.832 51 S HN 0.279 nan 8.310 nan 0.000 0.492 52 T N 4.224 118.781 114.554 0.006 0.000 2.907 52 T HA 0.271 4.621 4.350 -0.001 0.000 0.298 52 T C -2.830 171.874 174.700 0.005 0.000 1.017 52 T CA -1.807 60.296 62.100 0.005 0.000 1.118 52 T CB 0.326 69.197 68.868 0.005 0.000 0.948 52 T HN -0.057 nan 8.240 nan 0.000 0.531 53 P HA 0.227 nan 4.420 nan 0.000 0.264 53 P C 0.757 178.059 177.300 0.005 0.000 1.193 53 P CA 0.715 63.818 63.100 0.005 0.000 0.763 53 P CB 0.259 31.961 31.700 0.004 0.000 0.810 54 G N 1.895 110.698 108.800 0.005 0.000 2.148 54 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.254 54 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.254 54 G C 0.494 175.398 174.900 0.006 0.000 0.981 54 G CA -0.039 45.064 45.100 0.005 0.000 0.670 54 G HN 0.851 nan 8.290 nan 0.000 0.528 55 A N 0.490 123.314 122.820 0.006 0.000 2.520 55 A HA 0.571 4.891 4.320 -0.001 0.000 0.235 55 A C -0.817 176.772 177.584 0.008 0.000 1.065 55 A CA -0.008 52.033 52.037 0.007 0.000 0.764 55 A CB 0.017 19.022 19.000 0.008 0.000 1.002 55 A HN 0.309 nan 8.150 nan 0.000 0.502 56 P HA 0.266 nan 4.420 nan 0.000 0.271 56 P C -0.305 177.001 177.300 0.010 0.000 1.218 56 P CA -0.257 62.848 63.100 0.009 0.000 0.780 56 P CB 0.466 32.172 31.700 0.009 0.000 0.901 57 E N 1.363 121.569 120.200 0.010 0.000 2.384 57 E HA 0.334 4.684 4.350 -0.001 0.000 0.266 57 E C 1.158 177.766 176.600 0.013 0.000 1.012 57 E CA 0.565 56.972 56.400 0.011 0.000 0.901 57 E CB -0.485 29.221 29.700 0.010 0.000 0.967 57 E HN 0.738 nan 8.360 nan 0.000 0.435 58 G N 2.510 111.319 108.800 0.015 0.000 2.184 58 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.264 58 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.264 58 G C 0.145 175.058 174.900 0.021 0.000 0.975 58 G CA 0.137 45.248 45.100 0.018 0.000 0.642 58 G HN 0.588 nan 8.290 nan 0.000 0.536 59 V N 1.141 121.066 119.914 0.018 0.000 2.637 59 V HA 0.532 4.651 4.120 -0.001 0.000 0.296 59 V C 1.804 177.911 176.094 0.020 0.000 1.046 59 V CA 1.278 63.590 62.300 0.019 0.000 1.066 59 V CB 0.544 32.376 31.823 0.015 0.000 0.968 59 V HN 1.990 nan 8.190 nan 0.000 0.483 60 G N 5.147 113.961 108.800 0.024 0.000 2.596 60 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.295 60 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.295 60 G C 0.105 175.021 174.900 0.027 0.000 1.240 60 G CA 0.743 45.858 45.100 0.024 0.000 0.985 60 G HN 0.935 nan 8.290 nan 0.000 0.555 61 R N 0.428 120.940 120.500 0.020 0.000 2.500 61 R HA 0.496 4.835 4.340 -0.001 0.000 0.299 61 R C -0.434 175.875 176.300 0.015 0.000 1.038 61 R CA -0.583 55.528 56.100 0.018 0.000 0.903 61 R CB 0.938 31.250 30.300 0.021 0.000 1.177 61 R HN 0.577 nan 8.270 nan 0.000 0.455 62 K N 4.428 124.835 120.400 0.012 0.000 2.273 62 K HA 0.208 4.527 4.320 -0.001 0.000 0.287 62 K C -1.093 175.517 176.600 0.016 0.000 1.089 62 K CA -0.356 55.939 56.287 0.012 0.000 0.909 62 K CB 1.024 33.530 32.500 0.010 0.000 1.123 62 K HN 0.293 nan 8.250 nan 0.000 0.473 63 V N 7.576 127.502 119.914 0.021 0.000 2.294 63 V HA 0.093 4.212 4.120 -0.001 0.000 0.272 63 V C 1.236 177.343 176.094 0.023 0.000 1.027 63 V CA -0.435 61.883 62.300 0.031 0.000 0.823 63 V CB 0.956 32.804 31.823 0.041 0.000 1.030 63 V HN 0.874 nan 8.190 nan 0.000 0.457 64 L N 2.782 124.020 121.223 0.025 0.000 2.079 64 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 64 L C 2.034 178.913 176.870 0.015 0.000 1.081 64 L CA 1.402 56.254 54.840 0.020 0.000 0.752 64 L CB -0.193 41.880 42.059 0.023 0.000 0.896 64 L HN 0.598 nan 8.230 nan 0.000 0.433 65 E N -0.628 119.582 120.200 0.017 0.000 2.478 65 E HA -0.088 4.262 4.350 -0.001 0.000 0.198 65 E C 1.347 177.923 176.600 -0.039 0.000 1.046 65 E CA 0.807 57.200 56.400 -0.012 0.000 0.870 65 E CB 0.009 29.697 29.700 -0.021 0.000 0.818 65 E HN 0.480 nan 8.360 nan 0.000 0.527 66 M N -0.243 119.348 119.600 -0.016 0.000 2.502 66 M HA 0.130 4.610 4.480 -0.001 0.000 0.351 66 M C -0.218 176.081 176.300 -0.002 0.000 1.118 66 M CA -0.102 55.190 55.300 -0.012 0.000 0.952 66 M CB 0.942 33.543 32.600 0.001 0.000 1.424 66 M HN -0.231 nan 8.290 nan 0.000 0.529 67 T N 1.612 116.166 114.554 -0.000 0.000 2.800 67 T HA 0.110 4.459 4.350 -0.001 0.000 0.283 67 T C 1.311 176.012 174.700 0.001 0.000 0.999 67 T CA 1.781 63.883 62.100 0.003 0.000 1.176 67 T CB 0.304 69.175 68.868 0.004 0.000 0.973 67 T HN 0.817 nan 8.240 nan 0.000 0.519 68 G N 3.581 112.383 108.800 0.003 0.000 2.220 68 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.269 68 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.269 68 G C 0.920 175.822 174.900 0.002 0.000 0.977 68 G CA 0.697 45.798 45.100 0.003 0.000 0.634 68 G HN 0.693 nan 8.290 nan 0.000 0.539 69 M N -0.184 119.418 119.600 0.002 0.000 2.254 69 M HA 0.247 4.727 4.480 -0.001 0.000 0.265 69 M C 2.150 178.455 176.300 0.007 0.000 1.066 69 M CA 1.588 56.890 55.300 0.004 0.000 1.123 69 M CB -0.073 32.529 32.600 0.003 0.000 1.388 69 M HN 0.343 nan 8.290 nan 0.000 0.425 70 L N -0.678 120.549 121.223 0.007 0.000 2.591 70 L HA -0.035 4.305 4.340 -0.001 0.000 0.228 70 L C 1.249 178.122 176.870 0.006 0.000 1.133 70 L CA -0.234 54.611 54.840 0.008 0.000 0.880 70 L CB -0.606 41.458 42.059 0.008 0.000 1.033 70 L HN 0.158 nan 8.230 nan 0.000 0.450 71 D N 1.199 121.601 120.400 0.004 0.000 2.149 71 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 71 D C -0.480 175.822 176.300 0.002 0.000 0.990 71 D CA 1.353 55.355 54.000 0.003 0.000 0.839 71 D CB -1.032 39.770 40.800 0.003 0.000 0.948 71 D HN 0.328 nan 8.370 nan 0.000 0.460 72 P HA 0.055 nan 4.420 nan 0.000 0.245 72 P C 0.163 177.462 177.300 -0.001 0.000 1.212 72 P CA 0.221 63.321 63.100 -0.000 0.000 0.774 72 P CB 0.083 31.782 31.700 -0.001 0.000 0.999 73 L N 0.292 121.516 121.223 0.001 0.000 2.312 73 L HA 0.284 4.624 4.340 -0.001 0.000 0.281 73 L C 1.141 178.012 176.870 0.001 0.000 1.070 73 L CA -0.753 54.087 54.840 0.001 0.000 0.805 73 L CB 1.178 43.239 42.059 0.005 0.000 1.174 73 L HN -0.066 nan 8.230 nan 0.000 0.434 74 S N 0.229 115.929 115.700 -0.001 0.000 2.634 74 S HA 0.123 4.592 4.470 -0.001 0.000 0.261 74 S C 0.598 175.199 174.600 0.002 0.000 1.271 74 S CA -0.720 57.480 58.200 0.000 0.000 0.985 74 S CB 1.134 64.333 63.200 -0.002 0.000 0.968 74 S HN 0.600 nan 8.310 nan 0.000 0.568 75 D N 0.409 120.810 120.400 0.002 0.000 2.123 75 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 75 D C 1.905 178.208 176.300 0.004 0.000 0.992 75 D CA 1.683 55.685 54.000 0.004 0.000 0.833 75 D CB -0.440 40.362 40.800 0.003 0.000 0.954 75 D HN 0.711 nan 8.370 nan 0.000 0.455 76 Q N 0.881 120.683 119.800 0.002 0.000 2.124 76 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 76 Q C 1.358 177.359 176.000 0.001 0.000 0.977 76 Q CA 1.434 57.238 55.803 0.002 0.000 0.850 76 Q CB -0.126 28.611 28.738 -0.001 0.000 0.901 76 Q HN 0.115 nan 8.270 nan 0.000 0.429 77 D N -0.189 120.211 120.400 -0.001 0.000 2.123 77 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 77 D C 1.844 178.148 176.300 0.007 0.000 0.992 77 D CA 1.237 55.235 54.000 -0.003 0.000 0.833 77 D CB -0.174 40.623 40.800 -0.005 0.000 0.954 77 D HN 0.327 nan 8.370 nan 0.000 0.455 78 L N 0.835 122.065 121.223 0.013 0.000 2.083 78 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 78 L C 2.346 179.234 176.870 0.031 0.000 1.083 78 L CA 1.030 55.885 54.840 0.024 0.000 0.752 78 L CB -0.387 41.681 42.059 0.016 0.000 0.899 78 L HN 0.025 nan 8.230 nan 0.000 0.433 79 E N 0.163 120.375 120.200 0.021 0.000 2.077 79 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 79 E C 1.691 178.309 176.600 0.031 0.000 0.989 79 E CA 1.257 57.673 56.400 0.025 0.000 0.800 79 E CB -0.078 29.632 29.700 0.016 0.000 0.746 79 E HN 0.498 nan 8.360 nan 0.000 0.452 80 D N 0.848 121.260 120.400 0.020 0.000 2.117 80 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 80 D C 2.014 178.332 176.300 0.030 0.000 0.987 80 D CA 0.846 54.855 54.000 0.015 0.000 0.829 80 D CB -0.230 40.564 40.800 -0.010 0.000 0.961 80 D HN 0.188 nan 8.370 nan 0.000 0.460 81 I N 1.112 121.704 120.570 0.036 0.000 2.226 81 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 81 I C 2.464 178.682 176.117 0.169 0.000 1.100 81 I CA 0.944 62.288 61.300 0.072 0.000 1.374 81 I CB -0.199 37.867 38.000 0.110 0.000 1.057 81 I HN -0.077 nan 8.210 nan 0.000 0.413 82 A N 0.833 123.740 122.820 0.144 0.000 1.877 82 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 82 A C 2.562 180.219 177.584 0.122 0.000 1.186 82 A CA 1.957 54.085 52.037 0.152 0.000 0.620 82 A CB -0.911 18.143 19.000 0.090 0.000 0.822 82 A HN 0.427 nan 8.150 nan 0.000 0.443 83 A N -1.424 121.444 122.820 0.080 0.000 1.908 83 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 83 A C 2.142 179.748 177.584 0.037 0.000 1.181 83 A CA 1.796 53.865 52.037 0.054 0.000 0.627 83 A CB -0.859 18.167 19.000 0.042 0.000 0.818 83 A HN 0.781 nan 8.150 nan 0.000 0.445 84 Y N -0.460 119.781 120.300 -0.099 0.000 2.070 84 Y HA -0.233 4.317 4.550 -0.001 0.000 0.280 84 Y C 1.947 177.730 175.900 -0.194 0.000 1.148 84 Y CA 2.026 60.001 58.100 -0.209 0.000 1.125 84 Y CB -0.652 37.580 38.460 -0.380 0.000 0.975 84 Y HN 0.258 nan 8.280 nan 0.000 0.492 85 F N -0.515 119.333 119.950 -0.171 0.000 2.186 85 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 85 F C 3.021 178.702 175.800 -0.198 0.000 1.090 85 F CA 1.675 59.514 58.000 -0.268 0.000 1.307 85 F CB -1.280 37.666 39.000 -0.090 0.000 1.019 85 F HN 0.101 nan 8.300 nan 0.000 0.489 86 S N -0.407 115.329 115.700 0.060 0.000 2.399 86 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 86 S C 2.261 176.846 174.600 -0.026 0.000 1.022 86 S CA 1.448 59.669 58.200 0.034 0.000 0.983 86 S CB -0.591 62.639 63.200 0.050 0.000 0.803 86 S HN 0.445 nan 8.310 nan 0.000 0.480 87 S N 0.211 115.859 115.700 -0.085 0.000 2.522 87 S HA 0.099 4.568 4.470 -0.001 0.000 0.227 87 S C 0.804 175.333 174.600 -0.120 0.000 0.986 87 S CA -0.107 58.037 58.200 -0.094 0.000 0.929 87 S CB -0.236 62.905 63.200 -0.099 0.000 0.769 87 S HN 0.416 nan 8.310 nan 0.000 0.529 88 Q N 1.665 121.366 119.800 -0.164 0.000 2.382 88 Q HA 0.352 4.691 4.340 -0.001 0.000 0.229 88 Q C -0.477 175.490 176.000 -0.056 0.000 1.006 88 Q CA -0.052 55.674 55.803 -0.129 0.000 0.916 88 Q CB 0.726 29.373 28.738 -0.151 0.000 1.235 88 Q HN 0.432 nan 8.270 nan 0.000 0.512 89 K N 0.216 120.594 120.400 -0.037 0.000 2.234 89 K HA 0.405 4.724 4.320 -0.001 0.000 0.277 89 K C -0.079 176.509 176.600 -0.019 0.000 1.038 89 K CA -0.313 55.961 56.287 -0.022 0.000 0.888 89 K CB 0.707 33.197 32.500 -0.016 0.000 1.091 89 K HN 0.707 nan 8.250 nan 0.000 0.467 90 G N 2.317 111.105 108.800 -0.021 0.000 2.442 90 G HA2 0.067 4.027 3.960 -0.001 0.000 0.249 90 G HA3 0.067 4.027 3.960 -0.001 0.000 0.249 90 G C -0.215 174.662 174.900 -0.038 0.000 1.263 90 G CA -0.532 44.548 45.100 -0.033 0.000 0.846 90 G HN 0.717 nan 8.290 nan 0.000 0.555 91 S N 0.451 116.122 115.700 -0.048 0.000 2.617 91 S HA 0.549 5.019 4.470 -0.001 0.000 0.269 91 S C 0.179 174.737 174.600 -0.069 0.000 1.292 91 S CA -0.795 57.376 58.200 -0.048 0.000 1.010 91 S CB 1.844 65.024 63.200 -0.034 0.000 0.944 91 S HN 0.466 nan 8.310 nan 0.000 0.536 92 V N 0.930 120.798 119.914 -0.076 0.000 3.096 92 V HA 0.780 4.899 4.120 -0.001 0.000 0.319 92 V C 1.001 177.057 176.094 -0.063 0.000 1.082 92 V CA -0.008 62.232 62.300 -0.099 0.000 1.022 92 V CB 1.807 33.521 31.823 -0.181 0.000 1.103 92 V HN 1.180 nan 8.190 nan 0.000 0.455 93 G N -0.037 108.732 108.800 -0.052 0.000 2.820 93 G HA2 0.531 4.490 3.960 -0.001 0.000 0.291 93 G HA3 0.531 4.490 3.960 -0.001 0.000 0.291 93 G C -1.997 172.936 174.900 0.056 0.000 1.323 93 G CA -0.407 44.704 45.100 0.017 0.000 1.055 93 G HN 0.528 nan 8.290 nan 0.000 0.520 94 Y N 0.283 120.558 120.300 -0.041 0.000 2.352 94 Y HA 0.632 5.182 4.550 -0.001 0.000 0.339 94 Y C -0.070 175.818 175.900 -0.019 0.000 0.992 94 Y CA -1.418 56.663 58.100 -0.032 0.000 1.100 94 Y CB 1.665 40.115 38.460 -0.016 0.000 1.192 94 Y HN 0.634 nan 8.280 nan 0.000 0.458 95 A N 5.401 127.832 122.820 -0.648 0.000 2.280 95 A HA 0.283 4.602 4.320 -0.001 0.000 0.320 95 A C -0.826 176.252 177.584 -0.842 0.000 1.366 95 A CA -0.689 51.019 52.037 -0.549 0.000 0.938 95 A CB -0.248 18.593 19.000 -0.264 0.000 1.157 95 A HN 0.784 nan 8.150 nan 0.000 0.536 96 D N 4.150 124.147 120.400 -0.671 0.000 2.451 96 D HA 0.124 4.763 4.640 -0.001 0.000 0.254 96 D C -1.460 174.738 176.300 -0.170 0.000 1.204 96 D CA -1.326 52.450 54.000 -0.373 0.000 0.896 96 D CB 0.951 41.693 40.800 -0.096 0.000 1.136 96 D HN 0.202 nan 8.370 nan 0.000 0.499 97 P HA -0.115 nan 4.420 nan 0.000 0.221 97 P C 0.906 178.199 177.300 -0.012 0.000 1.145 97 P CA 1.328 64.409 63.100 -0.031 0.000 0.795 97 P CB 0.096 31.803 31.700 0.012 0.000 0.775 98 A N -1.075 121.743 122.820 -0.004 0.000 2.015 98 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 98 A C 1.983 179.564 177.584 -0.004 0.000 1.163 98 A CA 1.229 53.267 52.037 0.003 0.000 0.646 98 A CB -1.236 17.771 19.000 0.013 0.000 0.806 98 A HN 0.195 nan 8.150 nan 0.000 0.448 99 L N -1.850 119.367 121.223 -0.010 0.000 2.590 99 L HA 0.185 4.525 4.340 -0.001 0.000 0.227 99 L C 2.647 179.512 176.870 -0.007 0.000 1.099 99 L CA 0.526 55.362 54.840 -0.006 0.000 0.872 99 L CB -0.062 41.998 42.059 0.002 0.000 1.088 99 L HN 0.335 nan 8.230 nan 0.000 0.479 100 A N 0.572 123.390 122.820 -0.004 0.000 1.930 100 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 100 A C 2.290 179.827 177.584 -0.078 0.000 1.175 100 A CA 1.441 53.492 52.037 0.022 0.000 0.627 100 A CB -0.149 18.881 19.000 0.051 0.000 0.815 100 A HN 0.251 nan 8.150 nan 0.000 0.443 101 K N -0.814 119.547 120.400 -0.065 0.000 2.062 101 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 101 K C 2.405 178.933 176.600 -0.121 0.000 1.051 101 K CA 1.481 57.713 56.287 -0.092 0.000 0.941 101 K CB -0.140 32.330 32.500 -0.051 0.000 0.719 101 K HN 0.659 nan 8.250 nan 0.000 0.440 102 Q N 0.142 119.892 119.800 -0.084 0.000 2.079 102 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 102 Q C 2.035 177.970 176.000 -0.108 0.000 0.974 102 Q CA 1.767 57.525 55.803 -0.075 0.000 0.840 102 Q CB -0.175 28.540 28.738 -0.040 0.000 0.898 102 Q HN 0.381 nan 8.270 nan 0.000 0.430 103 G N 0.714 109.438 108.800 -0.126 0.000 2.418 103 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 103 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 103 G C 1.245 175.888 174.900 -0.429 0.000 1.158 103 G CA 0.861 45.880 45.100 -0.135 0.000 0.771 103 G HN 0.495 nan 8.290 nan 0.000 0.545 104 E N 0.381 120.077 120.200 -0.840 0.000 2.072 104 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 104 E C 2.389 178.776 176.600 -0.355 0.000 0.985 104 E CA 0.873 56.620 56.400 -1.088 0.000 0.801 104 E CB -0.115 29.061 29.700 -0.874 0.000 0.750 104 E HN 0.332 nan 8.360 nan 0.000 0.452 105 K N 0.262 120.531 120.400 -0.218 0.000 2.057 105 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 105 K C 2.366 178.932 176.600 -0.057 0.000 1.049 105 K CA 1.015 57.241 56.287 -0.101 0.000 0.931 105 K CB -0.148 32.305 32.500 -0.079 0.000 0.714 105 K HN 0.211 nan 8.250 nan 0.000 0.440 106 L N -0.247 120.947 121.223 -0.050 0.000 2.017 106 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 106 L C 2.375 179.260 176.870 0.025 0.000 1.073 106 L CA 1.137 55.971 54.840 -0.009 0.000 0.745 106 L CB -0.412 41.653 42.059 0.010 0.000 0.894 106 L HN 0.083 nan 8.230 nan 0.000 0.432 107 F N 1.202 121.102 119.950 -0.084 0.000 2.134 107 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 107 F C 2.617 178.418 175.800 0.002 0.000 1.097 107 F CA 1.755 59.752 58.000 -0.005 0.000 1.264 107 F CB 0.009 39.058 39.000 0.082 0.000 1.001 107 F HN 0.016 nan 8.300 nan 0.000 0.479 108 R N -1.424 119.143 120.500 0.111 0.000 2.308 108 R HA 0.360 4.700 4.340 -0.001 0.000 0.202 108 R C 1.719 178.011 176.300 -0.013 0.000 0.898 108 R CA 0.793 56.927 56.100 0.056 0.000 1.046 108 R CB -0.438 29.932 30.300 0.118 0.000 1.026 108 R HN 0.239 nan 8.270 nan 0.000 0.512 109 G N 0.237 109.021 108.800 -0.026 0.000 2.944 109 G HA2 0.441 4.401 3.960 -0.001 0.000 0.223 109 G HA3 0.441 4.401 3.960 -0.001 0.000 0.223 109 G C 0.634 175.507 174.900 -0.044 0.000 1.071 109 G CA 0.114 45.194 45.100 -0.033 0.000 0.806 109 G HN 0.562 nan 8.290 nan 0.000 0.538 110 G N 0.738 109.505 108.800 -0.055 0.000 2.601 110 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.252 110 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.252 110 G C -0.272 174.605 174.900 -0.039 0.000 1.294 110 G CA 0.075 45.142 45.100 -0.056 0.000 0.912 110 G HN 0.562 nan 8.290 nan 0.000 0.574 111 K N 0.199 120.576 120.400 -0.037 0.000 2.827 111 K HA 0.449 4.768 4.320 -0.001 0.000 0.186 111 K C 1.296 177.879 176.600 -0.028 0.000 1.093 111 K CA -0.502 55.768 56.287 -0.029 0.000 0.993 111 K CB 0.741 33.227 32.500 -0.024 0.000 1.199 111 K HN 0.348 nan 8.250 nan 0.000 0.598 112 L N 1.132 122.338 121.223 -0.028 0.000 2.201 112 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 112 L C 1.891 178.748 176.870 -0.022 0.000 1.105 112 L CA 1.208 56.031 54.840 -0.027 0.000 0.775 112 L CB -0.333 41.711 42.059 -0.026 0.000 0.913 112 L HN 0.620 nan 8.230 nan 0.000 0.440 113 D N -0.149 120.240 120.400 -0.020 0.000 2.265 113 D HA -0.249 4.390 4.640 -0.001 0.000 0.208 113 D C 1.357 177.648 176.300 -0.017 0.000 0.977 113 D CA 1.072 55.062 54.000 -0.017 0.000 0.871 113 D CB -0.165 40.626 40.800 -0.015 0.000 0.925 113 D HN 0.504 nan 8.370 nan 0.000 0.485 114 Q N -0.571 119.218 119.800 -0.019 0.000 2.179 114 Q HA 0.319 4.658 4.340 -0.001 0.000 0.213 114 Q C 0.856 176.842 176.000 -0.022 0.000 0.833 114 Q CA 0.254 56.046 55.803 -0.018 0.000 0.990 114 Q CB 1.300 30.027 28.738 -0.017 0.000 1.132 114 Q HN 0.429 nan 8.270 nan 0.000 0.493 115 G N 2.007 110.792 108.800 -0.025 0.000 2.148 115 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.254 115 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.254 115 G C 0.036 174.914 174.900 -0.037 0.000 0.981 115 G CA 0.381 45.464 45.100 -0.029 0.000 0.670 115 G HN 0.372 nan 8.290 nan 0.000 0.528 116 M N 2.244 121.821 119.600 -0.039 0.000 2.108 116 M HA 0.415 4.895 4.480 -0.001 0.000 0.354 116 M C -1.909 174.356 176.300 -0.057 0.000 1.229 116 M CA -2.141 53.130 55.300 -0.049 0.000 1.081 116 M CB 1.382 33.956 32.600 -0.043 0.000 1.606 116 M HN 0.040 nan 8.290 nan 0.000 0.467 117 P HA 0.216 nan 4.420 nan 0.000 0.274 117 P C -0.979 176.262 177.300 -0.099 0.000 1.246 117 P CA -0.337 62.715 63.100 -0.080 0.000 0.795 117 P CB 0.471 32.116 31.700 -0.093 0.000 1.006 118 A N 0.824 123.580 122.820 -0.107 0.000 2.429 118 A HA 0.092 4.412 4.320 -0.001 0.000 0.242 118 A C 1.522 178.973 177.584 -0.223 0.000 1.088 118 A CA -0.095 51.850 52.037 -0.154 0.000 0.784 118 A CB -0.797 18.127 19.000 -0.127 0.000 1.038 118 A HN 0.685 nan 8.150 nan 0.000 0.501 119 C N -0.662 118.396 119.300 -0.404 0.000 2.563 119 C HA 0.042 4.502 4.460 -0.001 0.000 0.268 119 C C 2.671 177.405 174.990 -0.427 0.000 1.365 119 C CA 0.819 59.538 59.018 -0.499 0.000 1.754 119 C CB -1.630 25.504 27.740 -1.010 0.000 1.932 119 C HN 0.972 nan 8.230 nan 0.000 0.536 120 T N -0.546 113.776 114.554 -0.386 0.000 2.951 120 T HA 0.003 4.353 4.350 -0.001 0.000 0.268 120 T C 1.938 176.614 174.700 -0.041 0.000 1.073 120 T CA 1.644 63.664 62.100 -0.134 0.000 1.134 120 T CB -0.543 68.315 68.868 -0.017 0.000 0.884 120 T HN 0.490 nan 8.240 nan 0.000 0.479 121 G N 0.304 109.060 108.800 -0.074 0.000 2.402 121 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 121 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 121 G C 1.721 176.605 174.900 -0.026 0.000 1.162 121 G CA 0.998 46.075 45.100 -0.040 0.000 0.777 121 G HN 0.627 nan 8.290 nan 0.000 0.539 122 C N -0.837 118.396 119.300 -0.111 0.000 2.518 122 C HA 0.246 4.706 4.460 -0.001 0.000 0.283 122 C C 2.046 176.958 174.990 -0.131 0.000 1.351 122 C CA 0.206 59.115 59.018 -0.181 0.000 1.745 122 C CB -0.609 26.766 27.740 -0.607 0.000 2.107 122 C HN 0.488 nan 8.230 nan 0.000 0.502 123 H N 0.431 119.517 119.070 0.027 0.000 2.652 123 H HA 0.470 5.026 4.556 -0.001 0.000 0.274 123 H C 0.918 176.330 175.328 0.141 0.000 1.021 123 H CA 1.021 57.124 56.048 0.092 0.000 1.187 123 H CB 0.072 29.885 29.762 0.085 0.000 1.505 123 H HN 0.459 nan 8.280 nan 0.000 0.530 124 A N 1.061 123.996 122.820 0.193 0.000 2.435 124 A HA -0.126 4.193 4.320 -0.001 0.000 0.686 124 A C -1.888 175.840 177.584 0.241 0.000 0.138 124 A CA -0.312 51.826 52.037 0.168 0.000 0.024 124 A CB -1.287 17.798 19.000 0.142 0.000 3.974 124 A HN 0.121 nan 8.150 nan 0.000 0.548 125 P HA -0.146 nan 4.420 nan 0.000 0.217 125 P C 0.858 178.305 177.300 0.244 0.000 1.148 125 P CA 2.061 65.291 63.100 0.218 0.000 0.828 125 P CB -0.148 31.623 31.700 0.119 0.000 0.783 126 N N -2.253 116.536 118.700 0.147 0.000 2.234 126 N HA 0.185 4.924 4.740 -0.001 0.000 0.227 126 N C 0.970 176.498 175.510 0.030 0.000 1.151 126 N CA 0.171 53.241 53.050 0.033 0.000 0.865 126 N CB -0.732 37.736 38.487 -0.032 0.000 1.066 126 N HN 0.103 nan 8.380 nan 0.000 0.515 127 G N 0.250 109.168 108.800 0.197 0.000 2.153 127 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.252 127 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.252 127 G C 0.720 175.699 174.900 0.130 0.000 0.994 127 G CA 0.609 45.835 45.100 0.211 0.000 0.698 127 G HN 0.832 nan 8.290 nan 0.000 0.521 128 V N -1.979 118.000 119.914 0.109 0.000 3.510 128 V HA 0.512 4.632 4.120 -0.001 0.000 0.270 128 V C 1.755 177.905 176.094 0.093 0.000 1.201 128 V CA 1.057 63.402 62.300 0.075 0.000 1.166 128 V CB -0.797 31.056 31.823 0.051 0.000 0.825 128 V HN 2.369 nan 8.190 nan 0.000 0.484 129 G N 0.848 109.738 108.800 0.151 0.000 2.725 129 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.220 129 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.220 129 G C -0.391 174.569 174.900 0.100 0.000 1.357 129 G CA 0.054 45.248 45.100 0.158 0.000 0.866 129 G HN 0.931 nan 8.290 nan 0.000 0.548 130 N N -0.407 118.333 118.700 0.067 0.000 2.682 130 N HA 0.429 5.168 4.740 -0.001 0.000 0.252 130 N C 0.811 176.258 175.510 -0.105 0.000 1.081 130 N CA 0.231 53.254 53.050 -0.044 0.000 0.844 130 N CB 1.066 39.479 38.487 -0.122 0.000 1.167 130 N HN 0.622 nan 8.380 nan 0.000 0.523 131 D N 2.987 123.356 120.400 -0.050 0.000 2.097 131 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 131 D C 1.548 177.806 176.300 -0.070 0.000 0.989 131 D CA 1.484 55.466 54.000 -0.030 0.000 0.827 131 D CB 0.251 41.048 40.800 -0.006 0.000 0.966 131 D HN 0.549 nan 8.370 nan 0.000 0.456 132 L N -0.211 120.951 121.223 -0.102 0.000 2.217 132 L HA 0.046 4.386 4.340 -0.001 0.000 0.211 132 L C 2.416 179.171 176.870 -0.191 0.000 1.107 132 L CA 0.955 55.728 54.840 -0.111 0.000 0.783 132 L CB -0.328 41.678 42.059 -0.089 0.000 0.919 132 L HN 0.095 nan 8.230 nan 0.000 0.442 133 A N -0.511 122.088 122.820 -0.369 0.000 2.123 133 A HA 0.271 4.590 4.320 -0.001 0.000 0.214 133 A C 1.764 179.013 177.584 -0.559 0.000 1.152 133 A CA 0.778 52.426 52.037 -0.649 0.000 0.728 133 A CB -0.307 17.855 19.000 -1.398 0.000 0.814 133 A HN 0.481 nan 8.150 nan 0.000 0.464 134 G N -1.591 107.039 108.800 -0.283 0.000 2.137 134 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.237 134 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.237 134 G C -0.270 174.774 174.900 0.240 0.000 1.002 134 G CA 0.064 45.186 45.100 0.036 0.000 0.702 134 G HN 0.298 nan 8.290 nan 0.000 0.515 135 F N 1.819 121.784 119.950 0.025 0.000 2.411 135 F HA 0.452 4.979 4.527 -0.001 0.000 0.355 135 F C -1.283 174.459 175.800 -0.096 0.000 1.117 135 F CA -3.720 54.232 58.000 -0.080 0.000 1.139 135 F CB 0.927 39.789 39.000 -0.228 0.000 1.120 135 F HN -0.091 nan 8.300 nan 0.000 0.493 136 P HA 0.038 nan 4.420 nan 0.000 0.271 136 P C -0.322 176.994 177.300 0.026 0.000 1.218 136 P CA -0.543 62.347 63.100 -0.350 0.000 0.780 136 P CB 0.960 32.050 31.700 -1.017 0.000 0.901 137 K N 2.381 122.770 120.400 -0.018 0.000 2.448 137 K HA 0.085 4.404 4.320 -0.001 0.000 0.278 137 K C 0.516 177.121 176.600 0.007 0.000 1.009 137 K CA 0.089 56.398 56.287 0.037 0.000 0.995 137 K CB -0.022 32.490 32.500 0.021 0.000 0.917 137 K HN 0.419 nan 8.250 nan 0.000 0.481 138 L N 3.046 124.284 121.223 0.025 0.000 2.653 138 L HA 0.229 4.569 4.340 -0.001 0.000 0.230 138 L C 1.219 178.070 176.870 -0.032 0.000 1.055 138 L CA -0.151 54.683 54.840 -0.009 0.000 0.880 138 L CB 0.156 42.198 42.059 -0.029 0.000 1.195 138 L HN 0.816 nan 8.230 nan 0.000 0.492 139 G N -0.212 108.561 108.800 -0.045 0.000 2.353 139 G HA2 0.316 4.276 3.960 -0.001 0.000 0.239 139 G HA3 0.316 4.276 3.960 -0.001 0.000 0.239 139 G C 1.127 175.982 174.900 -0.075 0.000 1.295 139 G CA 0.536 45.578 45.100 -0.097 0.000 0.884 139 G HN 0.459 nan 8.290 nan 0.000 0.537 140 G N 0.733 109.474 108.800 -0.098 0.000 2.205 140 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.261 140 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.261 140 G C 0.648 175.479 174.900 -0.114 0.000 0.980 140 G CA 0.844 45.887 45.100 -0.095 0.000 0.632 140 G HN 1.030 nan 8.290 nan 0.000 0.533 141 Q N 1.442 121.193 119.800 -0.081 0.000 2.395 141 Q HA 0.339 4.678 4.340 -0.001 0.000 0.271 141 Q C 0.636 176.623 176.000 -0.021 0.000 1.026 141 Q CA -0.190 55.572 55.803 -0.069 0.000 0.900 141 Q CB 0.188 28.960 28.738 0.056 0.000 1.266 141 Q HN 0.481 nan 8.270 nan 0.000 0.430 142 H N 2.505 121.617 119.070 0.071 0.000 3.125 142 H HA -0.012 4.544 4.556 -0.001 0.000 0.310 142 H C 0.709 176.104 175.328 0.111 0.000 0.980 142 H CA 0.651 56.747 56.048 0.080 0.000 1.422 142 H CB 0.663 30.473 29.762 0.081 0.000 1.432 142 H HN 0.819 nan 8.280 nan 0.000 0.577 143 A N 4.219 127.157 122.820 0.196 0.000 1.908 143 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 143 A C 2.424 180.074 177.584 0.110 0.000 1.181 143 A CA 1.777 53.886 52.037 0.120 0.000 0.627 143 A CB -0.623 18.423 19.000 0.077 0.000 0.818 143 A HN 0.781 nan 8.150 nan 0.000 0.445 144 A N -1.671 121.213 122.820 0.107 0.000 1.933 144 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 144 A C 2.120 179.757 177.584 0.087 0.000 1.175 144 A CA 1.627 53.701 52.037 0.061 0.000 0.628 144 A CB -0.728 18.279 19.000 0.011 0.000 0.814 144 A HN 0.758 nan 8.150 nan 0.000 0.444 145 Y N 1.100 121.438 120.300 0.063 0.000 2.133 145 Y HA -0.168 4.382 4.550 -0.001 0.000 0.287 145 Y C 2.629 178.567 175.900 0.063 0.000 1.134 145 Y CA 2.374 60.519 58.100 0.076 0.000 1.133 145 Y CB -0.752 37.792 38.460 0.139 0.000 0.987 145 Y HN 0.285 nan 8.280 nan 0.000 0.502 146 T N 0.940 115.531 114.554 0.062 0.000 2.720 146 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 146 T C 2.083 176.736 174.700 -0.079 0.000 1.037 146 T CA 1.648 63.732 62.100 -0.027 0.000 1.144 146 T CB -0.844 68.076 68.868 0.086 0.000 0.864 146 T HN 0.518 nan 8.240 nan 0.000 0.444 147 A N 1.384 124.184 122.820 -0.034 0.000 1.902 147 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 147 A C 2.222 179.761 177.584 -0.075 0.000 1.181 147 A CA 1.958 53.978 52.037 -0.028 0.000 0.623 147 A CB -0.528 18.470 19.000 -0.003 0.000 0.818 147 A HN 0.500 nan 8.150 nan 0.000 0.443 148 K N -0.913 119.409 120.400 -0.130 0.000 2.097 148 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 148 K C 2.156 178.613 176.600 -0.238 0.000 1.049 148 K CA 1.450 57.641 56.287 -0.160 0.000 0.933 148 K CB -0.114 32.292 32.500 -0.155 0.000 0.717 148 K HN 0.387 nan 8.250 nan 0.000 0.442 149 Q N 0.762 120.342 119.800 -0.366 0.000 2.050 149 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 149 Q C 2.273 178.152 176.000 -0.202 0.000 0.980 149 Q CA 1.282 56.834 55.803 -0.418 0.000 0.840 149 Q CB -0.357 28.124 28.738 -0.428 0.000 0.898 149 Q HN 0.375 nan 8.270 nan 0.000 0.424 150 L N 0.318 121.538 121.223 -0.005 0.000 2.046 150 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 150 L C 2.386 179.306 176.870 0.083 0.000 1.077 150 L CA 1.496 56.421 54.840 0.141 0.000 0.747 150 L CB -0.775 41.340 42.059 0.093 0.000 0.896 150 L HN 0.220 nan 8.230 nan 0.000 0.432 151 T N -1.126 113.428 114.554 0.001 0.000 2.746 151 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 151 T C 1.462 176.153 174.700 -0.016 0.000 1.039 151 T CA 1.444 63.542 62.100 -0.004 0.000 1.142 151 T CB -0.239 68.614 68.868 -0.024 0.000 0.866 151 T HN 0.293 nan 8.240 nan 0.000 0.444 152 D N 0.559 120.906 120.400 -0.088 0.000 2.117 152 D HA -0.027 4.612 4.640 -0.001 0.000 0.197 152 D C 1.815 178.075 176.300 -0.067 0.000 0.987 152 D CA 0.818 54.743 54.000 -0.125 0.000 0.829 152 D CB -0.392 40.263 40.800 -0.241 0.000 0.961 152 D HN 0.296 nan 8.370 nan 0.000 0.460 153 F N 0.984 120.925 119.950 -0.014 0.000 2.134 153 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 153 F C 2.512 178.309 175.800 -0.005 0.000 1.097 153 F CA 0.779 58.777 58.000 -0.004 0.000 1.264 153 F CB -0.533 38.466 39.000 -0.002 0.000 1.001 153 F HN -0.116 nan 8.300 nan 0.000 0.479 154 R N 0.682 121.290 120.500 0.180 0.000 2.081 154 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 154 R C 1.681 178.020 176.300 0.065 0.000 1.131 154 R CA 1.790 57.948 56.100 0.097 0.000 0.960 154 R CB -0.266 30.072 30.300 0.064 0.000 0.856 154 R HN 0.317 nan 8.270 nan 0.000 0.436 155 E N -1.229 119.001 120.200 0.050 0.000 2.502 155 E HA 0.068 4.418 4.350 -0.001 0.000 0.194 155 E C 0.620 177.241 176.600 0.034 0.000 1.062 155 E CA 0.389 56.806 56.400 0.029 0.000 0.867 155 E CB 0.530 30.236 29.700 0.011 0.000 0.888 155 E HN 0.648 nan 8.360 nan 0.000 0.510 156 G N 1.871 110.705 108.800 0.057 0.000 2.143 156 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 156 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 156 G C 0.744 175.667 174.900 0.038 0.000 0.991 156 G CA 0.474 45.610 45.100 0.060 0.000 0.689 156 G HN 0.205 nan 8.290 nan 0.000 0.522 157 N N -0.338 118.368 118.700 0.010 0.000 2.446 157 N HA 0.046 4.785 4.740 -0.001 0.000 0.179 157 N C 1.113 176.600 175.510 -0.037 0.000 1.054 157 N CA 0.702 53.742 53.050 -0.016 0.000 0.905 157 N CB 0.125 38.594 38.487 -0.030 0.000 0.973 157 N HN 0.712 nan 8.380 nan 0.000 0.448 158 R N 0.448 120.913 120.500 -0.059 0.000 2.437 158 R HA 0.264 4.604 4.340 -0.001 0.000 0.310 158 R C -0.152 176.206 176.300 0.097 0.000 0.955 158 R CA -0.058 55.992 56.100 -0.084 0.000 0.851 158 R CB 0.714 30.777 30.300 -0.395 0.000 1.161 158 R HN 0.025 nan 8.270 nan 0.000 0.446 159 T N -0.405 114.217 114.554 0.113 0.000 3.209 159 T HA 0.024 4.373 4.350 -0.001 0.000 0.295 159 T C 0.360 175.145 174.700 0.142 0.000 0.977 159 T CA -0.487 61.699 62.100 0.144 0.000 0.922 159 T CB -0.123 68.797 68.868 0.085 0.000 1.152 159 T HN 0.652 nan 8.240 nan 0.000 0.527 160 N N 1.885 120.682 118.700 0.162 0.000 2.362 160 N HA -0.026 4.713 4.740 -0.001 0.000 0.204 160 N C 0.610 176.223 175.510 0.171 0.000 1.166 160 N CA 0.208 53.339 53.050 0.135 0.000 0.831 160 N CB -0.160 38.388 38.487 0.102 0.000 1.008 160 N HN 0.578 nan 8.380 nan 0.000 0.472 161 D N -0.615 119.909 120.400 0.205 0.000 2.355 161 D HA 0.129 4.768 4.640 -0.001 0.000 0.218 161 D C 0.925 177.269 176.300 0.074 0.000 1.004 161 D CA 0.558 54.636 54.000 0.129 0.000 0.880 161 D CB -0.240 40.580 40.800 0.033 0.000 0.911 161 D HN 0.362 nan 8.370 nan 0.000 0.528 162 G N 1.568 110.414 108.800 0.077 0.000 2.663 162 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 162 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 162 G C 0.294 175.216 174.900 0.036 0.000 1.288 162 G CA -0.065 45.066 45.100 0.052 0.000 0.836 162 G HN 0.182 nan 8.290 nan 0.000 0.584 163 D N -1.078 119.339 120.400 0.029 0.000 2.265 163 D HA -0.205 4.435 4.640 -0.001 0.000 0.208 163 D C 2.034 178.340 176.300 0.010 0.000 0.977 163 D CA 2.180 56.193 54.000 0.021 0.000 0.871 163 D CB -0.495 40.316 40.800 0.018 0.000 0.925 163 D HN 1.071 nan 8.370 nan 0.000 0.485 164 T N -2.567 111.989 114.554 0.003 0.000 3.113 164 T HA 0.073 4.423 4.350 -0.001 0.000 0.256 164 T C 1.386 176.071 174.700 -0.025 0.000 1.131 164 T CA 0.089 62.183 62.100 -0.010 0.000 1.074 164 T CB -0.641 68.219 68.868 -0.014 0.000 0.944 164 T HN 0.175 nan 8.240 nan 0.000 0.516 165 M N -0.043 119.544 119.600 -0.022 0.000 2.360 165 M HA -0.178 4.301 4.480 -0.001 0.000 0.202 165 M C 0.811 177.054 176.300 -0.096 0.000 0.390 165 M CA 0.060 55.335 55.300 -0.042 0.000 0.470 165 M CB -1.869 30.715 32.600 -0.026 0.000 1.637 165 M HN 0.360 nan 8.290 nan 0.000 0.885 166 I N -0.663 119.836 120.570 -0.118 0.000 2.113 166 I HA -0.363 3.807 4.170 -0.001 0.000 0.242 166 I C 2.345 178.312 176.117 -0.249 0.000 1.064 166 I CA 1.837 63.031 61.300 -0.178 0.000 1.320 166 I CB -0.168 37.696 38.000 -0.228 0.000 1.028 166 I HN 0.575 nan 8.210 nan 0.000 0.406 167 M N -0.415 118.970 119.600 -0.358 0.000 2.357 167 M HA -0.047 4.433 4.480 -0.001 0.000 0.266 167 M C 2.254 178.264 176.300 -0.484 0.000 1.095 167 M CA 1.392 56.347 55.300 -0.575 0.000 1.156 167 M CB -0.887 30.965 32.600 -1.246 0.000 1.365 167 M HN 0.090 nan 8.290 nan 0.000 0.447 168 R N -0.726 119.582 120.500 -0.320 0.000 2.105 168 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 168 R C 2.109 178.367 176.300 -0.070 0.000 1.135 168 R CA 1.426 57.472 56.100 -0.089 0.000 0.967 168 R CB -0.757 29.558 30.300 0.025 0.000 0.861 168 R HN 0.490 nan 8.270 nan 0.000 0.442 169 G N 0.014 108.758 108.800 -0.094 0.000 2.432 169 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.219 169 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.219 169 G C 1.396 176.250 174.900 -0.076 0.000 1.135 169 G CA 0.537 45.594 45.100 -0.071 0.000 0.767 169 G HN 0.131 nan 8.290 nan 0.000 0.550 170 V N 1.206 121.053 119.914 -0.111 0.000 2.302 170 V HA 0.006 4.125 4.120 -0.001 0.000 0.243 170 V C 3.252 179.310 176.094 -0.060 0.000 1.036 170 V CA 1.845 64.087 62.300 -0.096 0.000 1.020 170 V CB -0.629 31.116 31.823 -0.129 0.000 0.657 170 V HN 0.425 nan 8.190 nan 0.000 0.453 171 A N -0.006 122.782 122.820 -0.053 0.000 2.015 171 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 171 A C 2.358 179.955 177.584 0.021 0.000 1.163 171 A CA 1.628 53.673 52.037 0.013 0.000 0.646 171 A CB -0.644 18.412 19.000 0.094 0.000 0.806 171 A HN 0.563 nan 8.150 nan 0.000 0.448 172 A N -0.185 122.639 122.820 0.007 0.000 2.032 172 A HA -0.154 4.166 4.320 -0.001 0.000 0.221 172 A C 1.865 179.451 177.584 0.003 0.000 1.165 172 A CA 1.699 53.741 52.037 0.009 0.000 0.645 172 A CB -0.222 18.778 19.000 -0.000 0.000 0.807 172 A HN 0.344 nan 8.150 nan 0.000 0.453 173 K N -0.648 119.748 120.400 -0.006 0.000 2.404 173 K HA 0.290 4.609 4.320 -0.001 0.000 0.194 173 K C -0.142 176.456 176.600 -0.003 0.000 1.023 173 K CA 0.032 56.314 56.287 -0.008 0.000 1.094 173 K CB -0.008 32.481 32.500 -0.018 0.000 0.841 173 K HN 0.445 nan 8.250 nan 0.000 0.523 174 L N 2.342 123.568 121.223 0.004 0.000 2.292 174 L HA 0.124 4.464 4.340 -0.001 0.000 0.284 174 L C 0.886 177.762 176.870 0.011 0.000 1.065 174 L CA -0.493 54.353 54.840 0.009 0.000 0.806 174 L CB 1.233 43.304 42.059 0.019 0.000 1.175 174 L HN 0.019 nan 8.230 nan 0.000 0.431 175 S N 1.614 117.319 115.700 0.008 0.000 2.624 175 S HA 0.174 4.643 4.470 -0.001 0.000 0.263 175 S C 0.892 175.498 174.600 0.010 0.000 1.287 175 S CA -0.699 57.506 58.200 0.007 0.000 0.990 175 S CB 0.880 64.082 63.200 0.004 0.000 0.950 175 S HN 0.595 nan 8.310 nan 0.000 0.561 176 N N 1.109 119.814 118.700 0.008 0.000 2.120 176 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 176 N C 1.509 177.025 175.510 0.010 0.000 1.024 176 N CA 1.378 54.433 53.050 0.009 0.000 0.852 176 N CB -0.698 37.792 38.487 0.006 0.000 1.003 176 N HN 0.704 nan 8.380 nan 0.000 0.424 177 K N 1.488 121.892 120.400 0.008 0.000 2.057 177 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 177 K C 1.089 177.696 176.600 0.011 0.000 1.049 177 K CA 1.367 57.658 56.287 0.007 0.000 0.931 177 K CB -0.393 32.109 32.500 0.004 0.000 0.714 177 K HN 0.061 nan 8.250 nan 0.000 0.440 178 D N 0.279 120.686 120.400 0.011 0.000 2.123 178 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 178 D C 1.976 178.293 176.300 0.028 0.000 0.992 178 D CA 1.417 55.426 54.000 0.015 0.000 0.833 178 D CB -0.141 40.666 40.800 0.013 0.000 0.954 178 D HN 0.306 nan 8.370 nan 0.000 0.455 179 I N 0.861 121.447 120.570 0.027 0.000 2.252 179 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 179 I C 2.510 178.648 176.117 0.035 0.000 1.102 179 I CA 0.952 62.272 61.300 0.034 0.000 1.385 179 I CB -0.191 37.825 38.000 0.027 0.000 1.064 179 I HN 0.003 nan 8.210 nan 0.000 0.414 180 E N 1.264 121.480 120.200 0.026 0.000 2.051 180 E HA -0.251 4.099 4.350 -0.001 0.000 0.192 180 E C 2.283 178.903 176.600 0.033 0.000 0.991 180 E CA 1.430 57.845 56.400 0.025 0.000 0.799 180 E CB 0.002 29.712 29.700 0.017 0.000 0.748 180 E HN 0.483 nan 8.360 nan 0.000 0.449 181 A N 0.987 123.826 122.820 0.031 0.000 1.873 181 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 181 A C 2.217 179.844 177.584 0.072 0.000 1.186 181 A CA 1.001 53.059 52.037 0.035 0.000 0.616 181 A CB -0.687 18.321 19.000 0.013 0.000 0.823 181 A HN 0.289 nan 8.150 nan 0.000 0.442 182 L N -0.269 121.005 121.223 0.085 0.000 2.012 182 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 182 L C 2.885 179.836 176.870 0.136 0.000 1.073 182 L CA 1.653 56.582 54.840 0.148 0.000 0.748 182 L CB -0.348 41.799 42.059 0.147 0.000 0.891 182 L HN 0.344 nan 8.230 nan 0.000 0.431 183 S N -1.149 114.603 115.700 0.087 0.000 2.383 183 S HA -0.198 4.271 4.470 -0.001 0.000 0.227 183 S C 2.155 176.783 174.600 0.046 0.000 1.026 183 S CA 1.472 59.710 58.200 0.064 0.000 0.981 183 S CB -0.183 63.048 63.200 0.052 0.000 0.818 183 S HN 0.470 nan 8.310 nan 0.000 0.472 184 S N 0.485 116.212 115.700 0.045 0.000 2.345 184 S HA -0.161 4.309 4.470 -0.001 0.000 0.220 184 S C 1.779 176.376 174.600 -0.005 0.000 1.031 184 S CA 1.172 59.379 58.200 0.012 0.000 0.996 184 S CB -0.614 62.590 63.200 0.007 0.000 0.882 184 S HN 0.581 nan 8.310 nan 0.000 0.445 185 Y N 1.829 122.075 120.300 -0.090 0.000 2.128 185 Y HA -0.060 4.490 4.550 -0.000 0.000 0.284 185 Y C 1.954 177.751 175.900 -0.171 0.000 1.154 185 Y CA 1.782 59.804 58.100 -0.130 0.000 1.149 185 Y CB -0.568 37.822 38.460 -0.117 0.000 0.976 185 Y HN 0.322 nan 8.280 nan 0.000 0.505 186 I N 0.248 120.690 120.570 -0.214 0.000 2.286 186 I HA -0.348 3.822 4.170 -0.001 0.000 0.248 186 I C 2.620 178.588 176.117 -0.248 0.000 1.115 186 I CA 1.785 62.889 61.300 -0.326 0.000 1.392 186 I CB -0.500 37.429 38.000 -0.118 0.000 1.065 186 I HN 0.345 nan 8.210 nan 0.000 0.418 187 Q N 0.870 120.586 119.800 -0.139 0.000 2.135 187 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 187 Q C 1.997 177.920 176.000 -0.128 0.000 0.981 187 Q CA 1.790 57.539 55.803 -0.090 0.000 0.856 187 Q CB -0.202 28.525 28.738 -0.018 0.000 0.902 187 Q HN 0.557 nan 8.270 nan 0.000 0.425 188 G N 0.205 108.885 108.800 -0.200 0.000 3.042 188 G HA2 0.064 4.024 3.960 -0.001 0.000 0.212 188 G HA3 0.064 4.024 3.960 -0.001 0.000 0.212 188 G C 0.066 174.878 174.900 -0.147 0.000 1.166 188 G CA -0.380 44.617 45.100 -0.171 0.000 0.767 188 G HN 0.246 nan 8.290 nan 0.000 0.546 189 L N 2.800 123.838 121.223 -0.307 0.000 2.367 189 L HA 0.430 4.770 4.340 -0.001 0.000 0.275 189 L C 0.108 176.937 176.870 -0.069 0.000 1.129 189 L CA -0.668 53.962 54.840 -0.351 0.000 0.839 189 L CB 0.212 41.882 42.059 -0.648 0.000 1.133 189 L HN 0.454 nan 8.230 nan 0.000 0.453 190 H N 0.000 118.957 119.070 -0.189 0.000 2.539 190 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 190 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 190 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496