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_A 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 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 G N -0.192 108.618 108.800 0.017 0.000 2.437 2 G HA2 0.515 4.441 3.960 -0.056 0.000 0.319 2 G HA3 0.515 4.441 3.960 -0.056 0.000 0.319 2 G C -1.000 173.909 174.900 0.016 0.000 1.158 2 G CA -0.122 44.989 45.100 0.018 0.000 0.899 2 G HN 0.674 nan 8.290 nan 0.000 0.502 3 D N 1.120 121.527 120.400 0.012 0.000 2.411 3 D HA 0.395 5.002 4.640 -0.056 0.000 0.225 3 D C 1.339 177.650 176.300 0.019 0.000 1.156 3 D CA -0.064 53.941 54.000 0.010 0.000 0.874 3 D CB 1.165 41.965 40.800 0.000 0.000 1.034 3 D HN 0.283 nan 8.370 nan 0.000 0.502 4 A N 4.098 126.939 122.820 0.034 0.000 1.940 4 A HA -0.209 4.077 4.320 -0.056 0.000 0.219 4 A C 1.921 179.552 177.584 0.078 0.000 1.176 4 A CA 1.600 53.682 52.037 0.076 0.000 0.631 4 A CB -0.435 18.604 19.000 0.066 0.000 0.814 4 A HN 0.711 nan 8.150 nan 0.000 0.446 5 E N -0.241 119.978 120.200 0.033 0.000 2.077 5 E HA -0.122 4.195 4.350 -0.056 0.000 0.193 5 E C 2.152 178.723 176.600 -0.049 0.000 0.989 5 E CA 1.013 57.414 56.400 0.002 0.000 0.800 5 E CB -0.257 29.442 29.700 -0.001 0.000 0.746 5 E HN 0.550 nan 8.360 nan 0.000 0.452 6 A N 0.687 123.483 122.820 -0.040 0.000 1.902 6 A HA -0.092 4.194 4.320 -0.056 0.000 0.217 6 A C 2.413 179.934 177.584 -0.104 0.000 1.181 6 A CA 1.662 53.663 52.037 -0.060 0.000 0.623 6 A CB -1.139 17.839 19.000 -0.037 0.000 0.818 6 A HN 0.451 nan 8.150 nan 0.000 0.443 7 G N -1.059 107.682 108.800 -0.097 0.000 2.432 7 G HA2 -0.255 3.672 3.960 -0.056 0.000 0.219 7 G HA3 -0.255 3.672 3.960 -0.056 0.000 0.219 7 G C 1.545 176.180 174.900 -0.441 0.000 1.135 7 G CA 0.999 46.002 45.100 -0.161 0.000 0.767 7 G HN 0.631 nan 8.290 nan 0.000 0.550 8 Q N 0.041 119.494 119.800 -0.579 0.000 2.181 8 Q HA -0.047 4.260 4.340 -0.056 0.000 0.205 8 Q C 2.320 177.998 176.000 -0.537 0.000 0.980 8 Q CA 1.320 56.544 55.803 -0.965 0.000 0.862 8 Q CB -0.370 28.053 28.738 -0.526 0.000 0.905 8 Q HN 0.407 nan 8.270 nan 0.000 0.429 9 G N -0.463 108.153 108.800 -0.306 0.000 3.141 9 G HA2 0.006 3.932 3.960 -0.056 0.000 0.218 9 G HA3 0.006 3.932 3.960 -0.056 0.000 0.218 9 G C 0.527 175.331 174.900 -0.160 0.000 1.170 9 G CA -0.191 44.792 45.100 -0.195 0.000 0.769 9 G HN 0.170 nan 8.290 nan 0.000 0.546 10 K N 0.342 120.629 120.400 -0.190 0.000 2.506 10 K HA 0.210 4.497 4.320 -0.056 0.000 0.204 10 K C 0.758 177.303 176.600 -0.093 0.000 1.045 10 K CA -0.030 56.188 56.287 -0.114 0.000 1.074 10 K CB 1.375 33.822 32.500 -0.088 0.000 0.842 10 K HN 0.223 nan 8.250 nan 0.000 0.514 11 V N -3.703 116.134 119.914 -0.128 0.000 3.078 11 V HA 0.392 4.479 4.120 -0.056 0.000 0.344 11 V C 1.408 177.504 176.094 0.003 0.000 1.409 11 V CA -0.014 62.262 62.300 -0.041 0.000 1.146 11 V CB 0.411 32.190 31.823 -0.073 0.000 1.126 11 V HN 0.088 nan 8.190 nan 0.000 0.513 12 A N 0.854 123.661 122.820 -0.021 0.000 1.883 12 A HA -0.134 4.152 4.320 -0.056 0.000 0.217 12 A C 2.223 179.822 177.584 0.025 0.000 1.186 12 A CA 2.432 54.467 52.037 -0.003 0.000 0.624 12 A CB -0.651 18.340 19.000 -0.015 0.000 0.822 12 A HN 0.797 nan 8.150 nan 0.000 0.444 13 V N -0.291 119.638 119.914 0.025 0.000 2.759 13 V HA -0.239 3.847 4.120 -0.056 0.000 0.256 13 V C 2.262 178.385 176.094 0.048 0.000 1.080 13 V CA 2.175 64.491 62.300 0.027 0.000 1.101 13 V CB -0.805 31.027 31.823 0.016 0.000 0.698 13 V HN 0.732 nan 8.190 nan 0.000 0.477 14 C N 0.296 119.652 119.300 0.094 0.000 2.468 14 C HA 0.144 4.571 4.460 -0.056 0.000 0.277 14 C C 2.744 177.833 174.990 0.165 0.000 1.400 14 C CA 0.217 59.331 59.018 0.160 0.000 1.770 14 C CB -1.759 26.141 27.740 0.266 0.000 1.905 14 C HN 0.642 nan 8.230 nan 0.000 0.519 15 G N 0.984 109.868 108.800 0.139 0.000 2.422 15 G HA2 0.029 3.955 3.960 -0.056 0.000 0.218 15 G HA3 0.029 3.955 3.960 -0.056 0.000 0.218 15 G C 1.866 176.831 174.900 0.108 0.000 1.140 15 G CA 0.918 46.108 45.100 0.150 0.000 0.775 15 G HN 0.589 nan 8.290 nan 0.000 0.545 16 A N -0.197 122.661 122.820 0.064 0.000 1.940 16 A HA -0.094 4.193 4.320 -0.056 0.000 0.219 16 A C 2.513 180.134 177.584 0.061 0.000 1.176 16 A CA 1.917 53.986 52.037 0.054 0.000 0.631 16 A CB -0.787 18.233 19.000 0.032 0.000 0.814 16 A HN 0.437 nan 8.150 nan 0.000 0.446 17 C N -2.679 116.606 119.300 -0.026 0.000 2.524 17 C HA 0.161 4.587 4.460 -0.056 0.000 0.284 17 C C 2.317 177.261 174.990 -0.078 0.000 1.346 17 C CA 0.573 59.501 59.018 -0.150 0.000 1.739 17 C CB -1.016 26.252 27.740 -0.787 0.000 2.119 17 C HN 0.676 nan 8.230 nan 0.000 0.501 18 H N 0.333 119.414 119.070 0.018 0.000 2.592 18 H HA 0.279 4.800 4.556 -0.058 0.000 0.265 18 H C 1.304 176.686 175.328 0.090 0.000 0.955 18 H CA 1.193 57.252 56.048 0.018 0.000 1.175 18 H CB 0.045 29.726 29.762 -0.136 0.000 1.433 18 H HN 0.567 nan 8.280 nan 0.000 0.537 19 G N 0.280 109.210 108.800 0.217 0.000 2.705 19 G HA2 -0.239 3.687 3.960 -0.056 0.000 0.686 19 G HA3 -0.239 3.687 3.960 -0.056 0.000 0.686 19 G C 0.868 175.925 174.900 0.262 0.000 1.285 19 G CA -0.151 45.069 45.100 0.200 0.000 0.800 19 G HN 0.101 nan 8.290 nan 0.000 0.611 20 V N 0.869 120.908 119.914 0.208 0.000 2.469 20 V HA -0.146 3.940 4.120 -0.056 0.000 0.251 20 V C 2.329 178.620 176.094 0.329 0.000 1.064 20 V CA 2.943 65.379 62.300 0.227 0.000 1.066 20 V CB -0.380 31.529 31.823 0.143 0.000 0.667 20 V HN 0.993 nan 8.190 nan 0.000 0.461 21 D N -1.055 119.511 120.400 0.276 0.000 2.395 21 D HA 0.217 4.824 4.640 -0.056 0.000 0.213 21 D C 1.401 177.884 176.300 0.305 0.000 1.110 21 D CA 0.687 54.826 54.000 0.230 0.000 0.835 21 D CB 0.377 41.240 40.800 0.105 0.000 0.965 21 D HN 0.443 nan 8.370 nan 0.000 0.505 22 G N 0.907 109.939 108.800 0.387 0.000 2.137 22 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.237 22 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.237 22 G C 0.276 175.223 174.900 0.080 0.000 1.002 22 G CA -0.072 45.140 45.100 0.186 0.000 0.702 22 G HN 0.359 nan 8.290 nan 0.000 0.515 23 N N 0.304 119.069 118.700 0.108 0.000 2.351 23 N HA 0.200 4.906 4.740 -0.056 0.000 0.254 23 N C 0.518 176.095 175.510 0.111 0.000 1.241 23 N CA 0.503 53.593 53.050 0.068 0.000 0.883 23 N CB 1.043 39.557 38.487 0.045 0.000 1.202 23 N HN 0.414 nan 8.380 nan 0.000 0.512 24 S N 2.019 117.815 115.700 0.159 0.000 2.560 24 S HA 0.108 4.545 4.470 -0.056 0.000 0.284 24 S C -1.155 173.587 174.600 0.236 0.000 1.327 24 S CA -0.699 57.604 58.200 0.171 0.000 1.055 24 S CB 0.848 64.158 63.200 0.183 0.000 0.868 24 S HN 0.166 nan 8.310 nan 0.000 0.506 25 P HA 0.111 nan 4.420 nan 0.000 0.242 25 P C 0.061 177.270 177.300 -0.150 0.000 1.197 25 P CA 0.187 63.352 63.100 0.108 0.000 0.765 25 P CB -0.384 31.340 31.700 0.039 0.000 0.936 26 A N 2.821 125.555 122.820 -0.143 0.000 2.537 26 A HA 0.139 4.426 4.320 -0.056 0.000 0.260 26 A C -0.898 176.325 177.584 -0.601 0.000 1.082 26 A CA -0.725 51.097 52.037 -0.358 0.000 0.765 26 A CB -0.428 18.353 19.000 -0.365 0.000 1.019 26 A HN 0.123 nan 8.150 nan 0.000 0.507 27 P HA -0.090 nan 4.420 nan 0.000 0.226 27 P C 0.357 177.466 177.300 -0.319 0.000 1.153 27 P CA 1.210 63.943 63.100 -0.612 0.000 0.777 27 P CB 0.061 31.564 31.700 -0.329 0.000 0.794 28 N N -1.582 116.922 118.700 -0.326 0.000 2.254 28 N HA 0.088 4.794 4.740 -0.056 0.000 0.190 28 N C -0.404 175.214 175.510 0.179 0.000 1.107 28 N CA 0.031 53.035 53.050 -0.076 0.000 0.869 28 N CB -0.041 38.370 38.487 -0.125 0.000 0.983 28 N HN -0.001 nan 8.380 nan 0.000 0.487 29 F N 2.347 122.294 119.950 -0.006 0.000 2.404 29 F HA 0.404 4.895 4.527 -0.059 0.000 0.354 29 F C -2.059 173.716 175.800 -0.041 0.000 1.122 29 F CA -4.002 53.945 58.000 -0.089 0.000 1.080 29 F CB 0.578 39.428 39.000 -0.249 0.000 1.131 29 F HN -0.170 nan 8.300 nan 0.000 0.471 30 P HA 0.057 nan 4.420 nan 0.000 0.271 30 P C -0.525 176.728 177.300 -0.079 0.000 1.216 30 P CA -0.327 62.508 63.100 -0.442 0.000 0.776 30 P CB 0.846 31.808 31.700 -1.230 0.000 0.881 31 K N 2.671 122.992 120.400 -0.132 0.000 2.401 31 K HA 0.134 4.421 4.320 -0.056 0.000 0.278 31 K C 1.043 177.549 176.600 -0.158 0.000 1.018 31 K CA -0.100 56.117 56.287 -0.117 0.000 0.981 31 K CB 0.417 32.796 32.500 -0.201 0.000 0.933 31 K HN 0.465 nan 8.250 nan 0.000 0.477 32 L N 1.643 122.741 121.223 -0.208 0.000 2.575 32 L HA 0.160 4.466 4.340 -0.056 0.000 0.228 32 L C 0.818 177.627 176.870 -0.101 0.000 1.075 32 L CA -0.202 54.466 54.840 -0.286 0.000 0.867 32 L CB 0.260 41.841 42.059 -0.797 0.000 1.097 32 L HN 0.601 nan 8.230 nan 0.000 0.485 33 A N 0.858 123.655 122.820 -0.038 0.000 2.522 33 A HA 0.385 4.672 4.320 -0.056 0.000 0.256 33 A C 1.427 179.010 177.584 -0.001 0.000 1.086 33 A CA 0.830 52.881 52.037 0.024 0.000 0.763 33 A CB -0.433 18.577 19.000 0.017 0.000 1.024 33 A HN 0.606 nan 8.150 nan 0.000 0.502 34 G N 1.012 109.818 108.800 0.009 0.000 2.179 34 G HA2 -0.247 3.680 3.960 -0.056 0.000 0.260 34 G HA3 -0.247 3.680 3.960 -0.056 0.000 0.260 34 G C 0.382 175.297 174.900 0.025 0.000 0.977 34 G CA 0.674 45.778 45.100 0.006 0.000 0.641 34 G HN 1.201 nan 8.290 nan 0.000 0.533 35 Q N 1.077 120.901 119.800 0.040 0.000 2.454 35 Q HA 0.542 4.848 4.340 -0.056 0.000 0.247 35 Q C 1.140 177.200 176.000 0.099 0.000 1.028 35 Q CA 0.643 56.490 55.803 0.073 0.000 0.910 35 Q CB 0.388 29.189 28.738 0.104 0.000 1.276 35 Q HN 0.889 nan 8.270 nan 0.000 0.489 36 G N 1.911 110.784 108.800 0.122 0.000 2.380 36 G HA2 -0.013 3.913 3.960 -0.056 0.000 0.242 36 G HA3 -0.013 3.913 3.960 -0.056 0.000 0.242 36 G C 0.303 175.291 174.900 0.146 0.000 1.298 36 G CA 0.072 45.245 45.100 0.123 0.000 0.878 36 G HN 0.930 nan 8.290 nan 0.000 0.542 37 E N 1.651 121.910 120.200 0.098 0.000 2.077 37 E HA -0.190 4.126 4.350 -0.056 0.000 0.193 37 E C 2.303 178.952 176.600 0.083 0.000 0.989 37 E CA 0.897 57.348 56.400 0.085 0.000 0.800 37 E CB -0.016 29.718 29.700 0.057 0.000 0.746 37 E HN 0.620 nan 8.360 nan 0.000 0.452 38 R N -0.607 119.943 120.500 0.083 0.000 2.081 38 R HA -0.211 4.095 4.340 -0.056 0.000 0.235 38 R C 2.383 178.737 176.300 0.091 0.000 1.131 38 R CA 1.749 57.891 56.100 0.069 0.000 0.960 38 R CB -0.448 29.884 30.300 0.054 0.000 0.856 38 R HN 0.317 nan 8.270 nan 0.000 0.436 39 Y N 1.129 121.454 120.300 0.041 0.000 2.145 39 Y HA -0.185 4.339 4.550 -0.044 0.000 0.286 39 Y C 1.942 177.877 175.900 0.059 0.000 1.145 39 Y CA 1.669 59.806 58.100 0.062 0.000 1.148 39 Y CB -0.326 38.187 38.460 0.088 0.000 0.981 39 Y HN 0.025 nan 8.280 nan 0.000 0.507 40 L N -0.586 120.661 121.223 0.040 0.000 2.042 40 L HA -0.243 4.063 4.340 -0.056 0.000 0.210 40 L C 2.458 179.276 176.870 -0.086 0.000 1.076 40 L CA 1.369 56.181 54.840 -0.046 0.000 0.749 40 L CB -0.798 41.303 42.059 0.071 0.000 0.893 40 L HN 0.357 nan 8.230 nan 0.000 0.432 41 L N 0.318 121.521 121.223 -0.033 0.000 2.017 41 L HA -0.239 4.068 4.340 -0.056 0.000 0.208 41 L C 2.571 179.402 176.870 -0.066 0.000 1.073 41 L CA 1.879 56.702 54.840 -0.028 0.000 0.745 41 L CB -0.629 41.430 42.059 -0.001 0.000 0.894 41 L HN 0.142 nan 8.230 nan 0.000 0.432 42 K N -1.295 119.047 120.400 -0.098 0.000 2.063 42 K HA -0.219 4.068 4.320 -0.056 0.000 0.208 42 K C 2.078 178.588 176.600 -0.150 0.000 1.048 42 K CA 1.607 57.831 56.287 -0.106 0.000 0.928 42 K CB -0.073 32.372 32.500 -0.092 0.000 0.713 42 K HN 0.396 nan 8.250 nan 0.000 0.442 43 Q N 0.679 120.311 119.800 -0.281 0.000 2.079 43 Q HA -0.117 4.189 4.340 -0.056 0.000 0.200 43 Q C 2.289 178.221 176.000 -0.114 0.000 0.974 43 Q CA 1.198 56.861 55.803 -0.233 0.000 0.840 43 Q CB -0.276 28.263 28.738 -0.331 0.000 0.898 43 Q HN 0.395 nan 8.270 nan 0.000 0.430 44 L N 0.579 121.745 121.223 -0.096 0.000 2.012 44 L HA -0.258 4.048 4.340 -0.056 0.000 0.210 44 L C 2.575 179.426 176.870 -0.032 0.000 1.073 44 L CA 1.420 56.232 54.840 -0.047 0.000 0.748 44 L CB -0.460 41.585 42.059 -0.023 0.000 0.891 44 L HN 0.274 nan 8.230 nan 0.000 0.431 45 Q N -0.279 119.500 119.800 -0.034 0.000 2.084 45 Q HA -0.221 4.086 4.340 -0.056 0.000 0.202 45 Q C 1.861 177.851 176.000 -0.017 0.000 0.978 45 Q CA 1.712 57.503 55.803 -0.020 0.000 0.844 45 Q CB -0.122 28.605 28.738 -0.018 0.000 0.898 45 Q HN 0.474 nan 8.270 nan 0.000 0.426 46 D N 0.412 120.798 120.400 -0.024 0.000 2.117 46 D HA -0.092 4.514 4.640 -0.056 0.000 0.198 46 D C 1.838 178.133 176.300 -0.007 0.000 0.982 46 D CA 0.899 54.892 54.000 -0.011 0.000 0.828 46 D CB -0.095 40.699 40.800 -0.011 0.000 0.967 46 D HN 0.234 nan 8.370 nan 0.000 0.464 47 I N 0.837 121.399 120.570 -0.014 0.000 2.226 47 I HA -0.240 3.896 4.170 -0.056 0.000 0.245 47 I C 2.439 178.554 176.117 -0.003 0.000 1.100 47 I CA 0.976 62.273 61.300 -0.005 0.000 1.374 47 I CB -0.153 37.843 38.000 -0.007 0.000 1.057 47 I HN -0.044 nan 8.210 nan 0.000 0.413 48 K N 1.517 121.914 120.400 -0.005 0.000 2.032 48 K HA -0.219 4.067 4.320 -0.056 0.000 0.209 48 K C 2.197 178.797 176.600 -0.000 0.000 1.048 48 K CA 1.757 58.043 56.287 -0.002 0.000 0.927 48 K CB -0.164 32.335 32.500 -0.003 0.000 0.712 48 K HN 0.285 nan 8.250 nan 0.000 0.441 49 A N 0.412 123.232 122.820 -0.000 0.000 1.930 49 A HA -0.034 4.252 4.320 -0.056 0.000 0.217 49 A C 2.271 179.857 177.584 0.004 0.000 1.175 49 A CA 1.755 53.794 52.037 0.002 0.000 0.627 49 A CB -0.837 18.165 19.000 0.003 0.000 0.815 49 A HN 0.572 nan 8.150 nan 0.000 0.443 50 G N -1.659 107.143 108.800 0.004 0.000 2.683 50 G HA2 0.159 4.086 3.960 -0.056 0.000 0.213 50 G HA3 0.159 4.086 3.960 -0.056 0.000 0.213 50 G C 1.159 176.062 174.900 0.005 0.000 1.142 50 G CA 0.979 46.083 45.100 0.006 0.000 0.793 50 G HN 0.473 nan 8.290 nan 0.000 0.534 51 S N -0.338 115.364 115.700 0.004 0.000 2.578 51 S HA 0.203 4.639 4.470 -0.056 0.000 0.231 51 S C 0.676 175.278 174.600 0.003 0.000 0.994 51 S CA -0.284 57.918 58.200 0.004 0.000 0.956 51 S CB 0.702 63.904 63.200 0.004 0.000 0.870 51 S HN 0.249 nan 8.310 nan 0.000 0.494 52 T N 4.085 118.641 114.554 0.003 0.000 2.910 52 T HA 0.330 4.647 4.350 -0.056 0.000 0.293 52 T C -2.808 171.894 174.700 0.003 0.000 1.015 52 T CA -1.929 60.172 62.100 0.002 0.000 1.094 52 T CB 0.395 69.264 68.868 0.002 0.000 0.968 52 T HN -0.055 nan 8.240 nan 0.000 0.521 53 P HA 0.244 nan 4.420 nan 0.000 0.265 53 P C 0.800 178.102 177.300 0.003 0.000 1.193 53 P CA 0.666 63.767 63.100 0.003 0.000 0.765 53 P CB 0.304 32.005 31.700 0.002 0.000 0.823 54 G N 1.777 110.579 108.800 0.003 0.000 2.184 54 G HA2 -0.231 3.695 3.960 -0.056 0.000 0.264 54 G HA3 -0.231 3.695 3.960 -0.056 0.000 0.264 54 G C 0.510 175.413 174.900 0.004 0.000 0.975 54 G CA 0.012 45.114 45.100 0.004 0.000 0.642 54 G HN 0.868 nan 8.290 nan 0.000 0.536 55 A N 0.768 123.591 122.820 0.004 0.000 2.565 55 A HA 0.514 4.800 4.320 -0.056 0.000 0.237 55 A C -0.808 176.780 177.584 0.006 0.000 1.053 55 A CA 0.221 52.261 52.037 0.005 0.000 0.755 55 A CB -0.038 18.966 19.000 0.005 0.000 0.980 55 A HN 0.317 nan 8.150 nan 0.000 0.506 56 P HA 0.093 nan 4.420 nan 0.000 0.269 56 P C -0.025 177.280 177.300 0.008 0.000 1.209 56 P CA -0.306 62.798 63.100 0.007 0.000 0.776 56 P CB 0.455 32.160 31.700 0.008 0.000 0.876 57 E N 1.566 121.771 120.200 0.008 0.000 2.376 57 E HA 0.184 4.500 4.350 -0.056 0.000 0.266 57 E C 0.932 177.539 176.600 0.011 0.000 1.009 57 E CA 0.801 57.207 56.400 0.009 0.000 0.902 57 E CB -0.280 29.425 29.700 0.009 0.000 0.972 57 E HN 0.788 nan 8.360 nan 0.000 0.439 58 G N 2.999 111.807 108.800 0.013 0.000 2.175 58 G HA2 -0.246 3.681 3.960 -0.056 0.000 0.244 58 G HA3 -0.246 3.681 3.960 -0.056 0.000 0.244 58 G C 0.139 175.050 174.900 0.019 0.000 0.982 58 G CA 0.136 45.246 45.100 0.017 0.000 0.641 58 G HN 0.499 nan 8.290 nan 0.000 0.527 59 V N 0.947 120.871 119.914 0.016 0.000 2.607 59 V HA 0.671 4.757 4.120 -0.056 0.000 0.289 59 V C 1.720 177.824 176.094 0.016 0.000 1.053 59 V CA 0.990 63.299 62.300 0.016 0.000 0.996 59 V CB 0.735 32.566 31.823 0.013 0.000 0.995 59 V HN 1.993 nan 8.190 nan 0.000 0.476 60 G N 4.338 113.150 108.800 0.019 0.000 2.582 60 G HA2 -0.303 3.623 3.960 -0.056 0.000 0.288 60 G HA3 -0.303 3.623 3.960 -0.056 0.000 0.288 60 G C 0.012 174.923 174.900 0.019 0.000 1.247 60 G CA 0.692 45.802 45.100 0.018 0.000 0.972 60 G HN 0.942 nan 8.290 nan 0.000 0.557 61 R N 0.414 120.921 120.500 0.012 0.000 2.483 61 R HA 0.520 4.826 4.340 -0.056 0.000 0.303 61 R C -0.370 175.934 176.300 0.006 0.000 0.987 61 R CA -0.617 55.488 56.100 0.008 0.000 0.881 61 R CB 0.942 31.247 30.300 0.009 0.000 1.177 61 R HN 0.591 nan 8.270 nan 0.000 0.451 62 K N 4.430 124.832 120.400 0.003 0.000 2.267 62 K HA 0.235 4.521 4.320 -0.056 0.000 0.282 62 K C -1.203 175.402 176.600 0.008 0.000 1.078 62 K CA -0.425 55.865 56.287 0.005 0.000 0.903 62 K CB 1.172 33.675 32.500 0.004 0.000 1.111 62 K HN 0.304 nan 8.250 nan 0.000 0.475 63 V N 7.473 127.395 119.914 0.013 0.000 2.311 63 V HA 0.109 4.196 4.120 -0.056 0.000 0.275 63 V C 1.221 177.324 176.094 0.015 0.000 1.022 63 V CA -0.485 61.828 62.300 0.022 0.000 0.830 63 V CB 1.098 32.941 31.823 0.032 0.000 1.012 63 V HN 0.888 nan 8.190 nan 0.000 0.452 64 L N 2.843 124.076 121.223 0.017 0.000 2.079 64 L HA -0.163 4.144 4.340 -0.056 0.000 0.210 64 L C 2.012 178.886 176.870 0.006 0.000 1.081 64 L CA 1.479 56.327 54.840 0.013 0.000 0.752 64 L CB -0.150 41.919 42.059 0.018 0.000 0.896 64 L HN 0.624 nan 8.230 nan 0.000 0.433 65 E N -0.751 119.451 120.200 0.003 0.000 2.478 65 E HA -0.069 4.247 4.350 -0.056 0.000 0.198 65 E C 1.207 177.776 176.600 -0.053 0.000 1.046 65 E CA 0.753 57.135 56.400 -0.030 0.000 0.870 65 E CB 0.075 29.741 29.700 -0.057 0.000 0.818 65 E HN 0.466 nan 8.360 nan 0.000 0.527 66 M N -0.288 119.298 119.600 -0.024 0.000 2.625 66 M HA 0.131 4.578 4.480 -0.056 0.000 0.396 66 M C -0.276 176.020 176.300 -0.007 0.000 1.174 66 M CA -0.106 55.183 55.300 -0.019 0.000 0.898 66 M CB 1.124 33.721 32.600 -0.005 0.000 1.450 66 M HN -0.233 nan 8.290 nan 0.000 0.522 67 T N 1.416 115.967 114.554 -0.005 0.000 2.866 67 T HA 0.152 4.468 4.350 -0.056 0.000 0.293 67 T C 1.294 175.993 174.700 -0.002 0.000 1.005 67 T CA 1.887 63.986 62.100 -0.001 0.000 1.162 67 T CB 0.448 69.316 68.868 0.000 0.000 0.968 67 T HN 0.821 nan 8.240 nan 0.000 0.530 68 G N 3.619 112.419 108.800 -0.000 0.000 2.220 68 G HA2 -0.378 3.548 3.960 -0.056 0.000 0.269 68 G HA3 -0.378 3.548 3.960 -0.056 0.000 0.269 68 G C 0.958 175.858 174.900 -0.000 0.000 0.977 68 G CA 0.717 45.817 45.100 -0.000 0.000 0.634 68 G HN 0.691 nan 8.290 nan 0.000 0.539 69 M N -0.119 119.481 119.600 -0.000 0.000 2.175 69 M HA 0.200 4.646 4.480 -0.056 0.000 0.264 69 M C 2.248 178.551 176.300 0.004 0.000 1.063 69 M CA 1.711 57.012 55.300 0.001 0.000 1.119 69 M CB -0.110 32.490 32.600 0.001 0.000 1.377 69 M HN 0.357 nan 8.290 nan 0.000 0.415 70 L N -0.606 120.619 121.223 0.004 0.000 2.558 70 L HA -0.071 4.236 4.340 -0.056 0.000 0.225 70 L C 1.315 178.187 176.870 0.002 0.000 1.128 70 L CA -0.109 54.734 54.840 0.005 0.000 0.868 70 L CB -0.699 41.363 42.059 0.004 0.000 1.006 70 L HN 0.181 nan 8.230 nan 0.000 0.454 71 D N 1.092 121.493 120.400 0.001 0.000 2.158 71 D HA -0.133 4.473 4.640 -0.056 0.000 0.197 71 D C -0.579 175.721 176.300 -0.000 0.000 0.995 71 D CA 1.346 55.346 54.000 0.000 0.000 0.846 71 D CB -1.017 39.784 40.800 0.000 0.000 0.941 71 D HN 0.334 nan 8.370 nan 0.000 0.456 72 P HA 0.099 nan 4.420 nan 0.000 0.257 72 P C -0.004 177.294 177.300 -0.003 0.000 1.281 72 P CA 0.140 63.239 63.100 -0.002 0.000 0.826 72 P CB 0.056 31.754 31.700 -0.003 0.000 1.237 73 L N 0.241 121.463 121.223 -0.001 0.000 2.307 73 L HA 0.299 4.606 4.340 -0.056 0.000 0.282 73 L C 1.085 177.955 176.870 -0.001 0.000 1.051 73 L CA -0.725 54.114 54.840 -0.002 0.000 0.804 73 L CB 1.173 43.233 42.059 0.002 0.000 1.197 73 L HN -0.047 nan 8.230 nan 0.000 0.431 74 S N 0.366 116.065 115.700 -0.003 0.000 2.624 74 S HA 0.097 4.534 4.470 -0.056 0.000 0.263 74 S C 0.668 175.267 174.600 -0.001 0.000 1.287 74 S CA -0.723 57.476 58.200 -0.002 0.000 0.990 74 S CB 1.173 64.370 63.200 -0.004 0.000 0.950 74 S HN 0.610 nan 8.310 nan 0.000 0.561 75 D N 0.310 120.710 120.400 -0.000 0.000 2.123 75 D HA -0.134 4.472 4.640 -0.056 0.000 0.196 75 D C 1.896 178.197 176.300 0.002 0.000 0.992 75 D CA 1.557 55.557 54.000 0.000 0.000 0.833 75 D CB -0.292 40.508 40.800 0.000 0.000 0.954 75 D HN 0.688 nan 8.370 nan 0.000 0.455 76 Q N 1.042 120.842 119.800 0.000 0.000 2.124 76 Q HA -0.140 4.167 4.340 -0.056 0.000 0.202 76 Q C 1.387 177.387 176.000 0.000 0.000 0.977 76 Q CA 1.441 57.244 55.803 0.000 0.000 0.850 76 Q CB -0.185 28.551 28.738 -0.002 0.000 0.901 76 Q HN 0.166 nan 8.270 nan 0.000 0.429 77 D N -0.312 120.087 120.400 -0.002 0.000 2.104 77 D HA -0.160 4.446 4.640 -0.056 0.000 0.194 77 D C 1.878 178.182 176.300 0.006 0.000 0.994 77 D CA 1.240 55.238 54.000 -0.004 0.000 0.830 77 D CB -0.190 40.606 40.800 -0.006 0.000 0.959 77 D HN 0.325 nan 8.370 nan 0.000 0.452 78 L N 0.949 122.178 121.223 0.010 0.000 2.046 78 L HA -0.141 4.166 4.340 -0.056 0.000 0.208 78 L C 2.388 179.275 176.870 0.028 0.000 1.077 78 L CA 1.065 55.917 54.840 0.020 0.000 0.747 78 L CB -0.469 41.597 42.059 0.011 0.000 0.896 78 L HN 0.024 nan 8.230 nan 0.000 0.432 79 E N 0.311 120.522 120.200 0.019 0.000 2.085 79 E HA -0.229 4.087 4.350 -0.056 0.000 0.194 79 E C 1.729 178.347 176.600 0.031 0.000 0.994 79 E CA 1.451 57.865 56.400 0.023 0.000 0.801 79 E CB -0.170 29.538 29.700 0.015 0.000 0.743 79 E HN 0.520 nan 8.360 nan 0.000 0.453 80 D N 0.806 121.218 120.400 0.020 0.000 2.117 80 D HA -0.126 4.480 4.640 -0.056 0.000 0.197 80 D C 2.050 178.371 176.300 0.035 0.000 0.987 80 D CA 0.805 54.816 54.000 0.017 0.000 0.829 80 D CB -0.262 40.534 40.800 -0.007 0.000 0.961 80 D HN 0.203 nan 8.370 nan 0.000 0.460 81 I N 1.160 121.754 120.570 0.040 0.000 2.226 81 I HA -0.250 3.886 4.170 -0.056 0.000 0.245 81 I C 2.494 178.716 176.117 0.174 0.000 1.100 81 I CA 0.996 62.345 61.300 0.082 0.000 1.374 81 I CB -0.232 37.834 38.000 0.109 0.000 1.057 81 I HN -0.075 nan 8.210 nan 0.000 0.413 82 A N 0.849 123.753 122.820 0.140 0.000 1.883 82 A HA -0.206 4.081 4.320 -0.056 0.000 0.217 82 A C 2.560 180.215 177.584 0.119 0.000 1.186 82 A CA 2.020 54.143 52.037 0.144 0.000 0.624 82 A CB -0.917 18.133 19.000 0.082 0.000 0.822 82 A HN 0.436 nan 8.150 nan 0.000 0.444 83 A N -1.386 121.481 122.820 0.079 0.000 1.902 83 A HA -0.123 4.164 4.320 -0.056 0.000 0.217 83 A C 2.151 179.756 177.584 0.035 0.000 1.181 83 A CA 1.792 53.861 52.037 0.053 0.000 0.623 83 A CB -0.894 18.131 19.000 0.042 0.000 0.818 83 A HN 0.790 nan 8.150 nan 0.000 0.443 84 Y N -0.422 119.822 120.300 -0.092 0.000 2.070 84 Y HA -0.244 4.273 4.550 -0.055 0.000 0.280 84 Y C 1.951 177.737 175.900 -0.190 0.000 1.148 84 Y CA 2.061 60.042 58.100 -0.199 0.000 1.125 84 Y CB -0.683 37.559 38.460 -0.363 0.000 0.975 84 Y HN 0.254 nan 8.280 nan 0.000 0.492 85 F N -0.451 119.385 119.950 -0.191 0.000 2.186 85 F HA -0.140 4.355 4.527 -0.053 0.000 0.299 85 F C 3.017 178.696 175.800 -0.202 0.000 1.090 85 F CA 1.660 59.492 58.000 -0.280 0.000 1.307 85 F CB -1.246 37.699 39.000 -0.091 0.000 1.019 85 F HN 0.121 nan 8.300 nan 0.000 0.489 86 S N -0.431 115.305 115.700 0.059 0.000 2.419 86 S HA -0.171 4.266 4.470 -0.056 0.000 0.233 86 S C 2.271 176.855 174.600 -0.026 0.000 1.016 86 S CA 1.403 59.622 58.200 0.032 0.000 0.974 86 S CB -0.589 62.641 63.200 0.051 0.000 0.786 86 S HN 0.441 nan 8.310 nan 0.000 0.492 87 S N 0.285 115.932 115.700 -0.089 0.000 2.515 87 S HA 0.085 4.521 4.470 -0.056 0.000 0.231 87 S C 0.818 175.344 174.600 -0.123 0.000 0.987 87 S CA -0.105 58.035 58.200 -0.099 0.000 0.936 87 S CB -0.254 62.881 63.200 -0.108 0.000 0.766 87 S HN 0.445 nan 8.310 nan 0.000 0.528 88 Q N 1.637 121.338 119.800 -0.165 0.000 2.317 88 Q HA 0.329 4.635 4.340 -0.056 0.000 0.229 88 Q C -0.421 175.545 176.000 -0.057 0.000 0.984 88 Q CA -0.132 55.595 55.803 -0.128 0.000 0.911 88 Q CB 0.677 29.330 28.738 -0.142 0.000 1.217 88 Q HN 0.442 nan 8.270 nan 0.000 0.501 89 K N 0.430 120.805 120.400 -0.041 0.000 2.234 89 K HA 0.403 4.690 4.320 -0.056 0.000 0.277 89 K C 0.028 176.612 176.600 -0.026 0.000 1.038 89 K CA -0.304 55.966 56.287 -0.028 0.000 0.888 89 K CB 0.654 33.139 32.500 -0.025 0.000 1.091 89 K HN 0.698 nan 8.250 nan 0.000 0.467 90 G N 1.876 110.660 108.800 -0.027 0.000 2.636 90 G HA2 0.142 4.069 3.960 -0.056 0.000 0.246 90 G HA3 0.142 4.069 3.960 -0.056 0.000 0.246 90 G C -0.518 174.352 174.900 -0.050 0.000 1.216 90 G CA -0.458 44.620 45.100 -0.038 0.000 0.854 90 G HN 0.704 nan 8.290 nan 0.000 0.572 91 S N -1.441 114.220 115.700 -0.065 0.000 2.634 91 S HA 0.738 5.175 4.470 -0.056 0.000 0.296 91 S C -0.801 173.745 174.600 -0.091 0.000 1.104 91 S CA -0.811 57.345 58.200 -0.073 0.000 0.920 91 S CB 2.126 65.294 63.200 -0.054 0.000 1.111 91 S HN 0.602 nan 8.310 nan 0.000 0.493 92 V N 1.115 120.970 119.914 -0.098 0.000 2.581 92 V HA 0.818 4.904 4.120 -0.056 0.000 0.303 92 V C 0.901 176.968 176.094 -0.046 0.000 1.041 92 V CA -0.044 62.200 62.300 -0.094 0.000 0.907 92 V CB 1.452 33.178 31.823 -0.163 0.000 0.994 92 V HN 1.217 nan 8.190 nan 0.000 0.442 93 G N 1.138 109.930 108.800 -0.014 0.000 3.119 93 G HA2 0.479 4.405 3.960 -0.056 0.000 0.206 93 G HA3 0.479 4.405 3.960 -0.056 0.000 0.206 93 G C -1.593 173.371 174.900 0.107 0.000 1.313 93 G CA -0.523 44.611 45.100 0.056 0.000 1.010 93 G HN 0.529 nan 8.290 nan 0.000 0.578 94 Y N 0.865 121.166 120.300 0.001 0.000 2.313 94 Y HA 0.598 5.117 4.550 -0.051 0.000 0.332 94 Y C 0.043 175.945 175.900 0.004 0.000 1.071 94 Y CA -1.589 56.514 58.100 0.003 0.000 1.169 94 Y CB 1.058 39.524 38.460 0.010 0.000 1.192 94 Y HN 0.526 nan 8.280 nan 0.000 0.487 95 A N 6.137 128.771 122.820 -0.310 0.000 2.316 95 A HA 0.253 4.539 4.320 -0.056 0.000 0.324 95 A C -0.826 176.381 177.584 -0.627 0.000 1.375 95 A CA -0.762 51.031 52.037 -0.408 0.000 0.882 95 A CB -0.174 18.732 19.000 -0.157 0.000 1.152 95 A HN 0.753 nan 8.150 nan 0.000 0.512 96 D N 4.179 124.000 120.400 -0.964 0.000 2.412 96 D HA 0.120 4.726 4.640 -0.056 0.000 0.257 96 D C -1.458 174.730 176.300 -0.186 0.000 1.217 96 D CA -1.477 52.182 54.000 -0.568 0.000 0.897 96 D CB 1.159 41.732 40.800 -0.379 0.000 1.132 96 D HN 0.201 nan 8.370 nan 0.000 0.493 97 P HA -0.082 nan 4.420 nan 0.000 0.222 97 P C 0.938 178.226 177.300 -0.020 0.000 1.147 97 P CA 0.973 64.060 63.100 -0.022 0.000 0.790 97 P CB 0.127 31.834 31.700 0.012 0.000 0.780 98 A N -0.993 121.819 122.820 -0.014 0.000 2.019 98 A HA -0.132 4.155 4.320 -0.056 0.000 0.219 98 A C 2.024 179.597 177.584 -0.018 0.000 1.164 98 A CA 1.456 53.489 52.037 -0.007 0.000 0.644 98 A CB -1.260 17.744 19.000 0.008 0.000 0.805 98 A HN 0.198 nan 8.150 nan 0.000 0.449 99 L N -2.451 118.751 121.223 -0.034 0.000 2.445 99 L HA 0.208 4.515 4.340 -0.056 0.000 0.207 99 L C 2.744 179.599 176.870 -0.026 0.000 1.053 99 L CA 0.705 55.527 54.840 -0.030 0.000 0.841 99 L CB -0.320 41.718 42.059 -0.036 0.000 1.074 99 L HN 0.256 nan 8.230 nan 0.000 0.479 100 A N 0.173 122.976 122.820 -0.028 0.000 2.066 100 A HA -0.151 4.136 4.320 -0.056 0.000 0.218 100 A C 2.245 179.811 177.584 -0.030 0.000 1.157 100 A CA 1.325 53.375 52.037 0.021 0.000 0.670 100 A CB -0.217 18.817 19.000 0.056 0.000 0.804 100 A HN 0.229 nan 8.150 nan 0.000 0.453 101 K N 0.074 120.448 120.400 -0.043 0.000 2.057 101 K HA -0.195 4.092 4.320 -0.056 0.000 0.206 101 K C 2.348 178.881 176.600 -0.111 0.000 1.050 101 K CA 1.610 57.852 56.287 -0.076 0.000 0.935 101 K CB -0.169 32.305 32.500 -0.044 0.000 0.715 101 K HN 0.684 nan 8.250 nan 0.000 0.439 102 Q N -0.410 119.344 119.800 -0.077 0.000 2.167 102 Q HA -0.103 4.203 4.340 -0.056 0.000 0.202 102 Q C 1.836 177.778 176.000 -0.097 0.000 0.970 102 Q CA 1.718 57.477 55.803 -0.074 0.000 0.855 102 Q CB -0.266 28.448 28.738 -0.041 0.000 0.911 102 Q HN 0.360 nan 8.270 nan 0.000 0.438 103 G N 1.399 110.141 108.800 -0.096 0.000 2.418 103 G HA2 -0.337 3.589 3.960 -0.056 0.000 0.217 103 G HA3 -0.337 3.589 3.960 -0.056 0.000 0.217 103 G C 1.263 175.975 174.900 -0.314 0.000 1.158 103 G CA 0.889 45.939 45.100 -0.084 0.000 0.771 103 G HN 0.626 nan 8.290 nan 0.000 0.545 104 E N 0.245 120.031 120.200 -0.690 0.000 2.077 104 E HA -0.148 4.168 4.350 -0.056 0.000 0.193 104 E C 2.356 178.710 176.600 -0.410 0.000 0.989 104 E CA 0.968 56.699 56.400 -1.116 0.000 0.800 104 E CB -0.106 29.009 29.700 -0.974 0.000 0.746 104 E HN 0.285 nan 8.360 nan 0.000 0.452 105 K N 0.207 120.465 120.400 -0.237 0.000 2.097 105 K HA -0.122 4.165 4.320 -0.056 0.000 0.206 105 K C 2.316 178.874 176.600 -0.071 0.000 1.049 105 K CA 0.908 57.124 56.287 -0.119 0.000 0.933 105 K CB -0.129 32.318 32.500 -0.089 0.000 0.717 105 K HN 0.258 nan 8.250 nan 0.000 0.442 106 L N -0.397 120.792 121.223 -0.057 0.000 2.056 106 L HA -0.165 4.141 4.340 -0.056 0.000 0.207 106 L C 2.354 179.233 176.870 0.016 0.000 1.078 106 L CA 1.053 55.883 54.840 -0.017 0.000 0.749 106 L CB -0.394 41.667 42.059 0.004 0.000 0.901 106 L HN 0.058 nan 8.230 nan 0.000 0.433 107 F N 0.562 120.451 119.950 -0.101 0.000 2.171 107 F HA -0.174 4.371 4.527 0.031 0.000 0.300 107 F C 2.618 178.405 175.800 -0.021 0.000 1.090 107 F CA 1.495 59.481 58.000 -0.023 0.000 1.293 107 F CB -0.007 39.033 39.000 0.066 0.000 1.013 107 F HN -0.113 nan 8.300 nan 0.000 0.486 108 R N -1.194 119.372 120.500 0.108 0.000 2.173 108 R HA 0.141 4.448 4.340 -0.056 0.000 0.208 108 R C 2.050 178.336 176.300 -0.024 0.000 1.035 108 R CA 0.903 57.035 56.100 0.053 0.000 1.004 108 R CB -0.377 29.954 30.300 0.052 0.000 0.917 108 R HN 0.365 nan 8.270 nan 0.000 0.462 109 G N -0.256 108.521 108.800 -0.038 0.000 2.944 109 G HA2 0.335 4.261 3.960 -0.056 0.000 0.223 109 G HA3 0.335 4.261 3.960 -0.056 0.000 0.223 109 G C 0.595 175.462 174.900 -0.055 0.000 1.071 109 G CA 0.331 45.405 45.100 -0.044 0.000 0.806 109 G HN 0.484 nan 8.290 nan 0.000 0.538 110 G N 0.701 109.462 108.800 -0.066 0.000 2.601 110 G HA2 -0.235 3.692 3.960 -0.056 0.000 0.252 110 G HA3 -0.235 3.692 3.960 -0.056 0.000 0.252 110 G C -0.296 174.576 174.900 -0.046 0.000 1.294 110 G CA -0.000 45.060 45.100 -0.066 0.000 0.912 110 G HN 0.533 nan 8.290 nan 0.000 0.574 111 K N 0.256 120.630 120.400 -0.043 0.000 2.753 111 K HA 0.456 4.743 4.320 -0.056 0.000 0.185 111 K C 1.313 177.894 176.600 -0.032 0.000 1.071 111 K CA -0.536 55.732 56.287 -0.033 0.000 0.999 111 K CB 0.788 33.272 32.500 -0.027 0.000 1.244 111 K HN 0.350 nan 8.250 nan 0.000 0.594 112 L N 1.236 122.440 121.223 -0.031 0.000 2.201 112 L HA -0.194 4.112 4.340 -0.056 0.000 0.212 112 L C 1.821 178.676 176.870 -0.024 0.000 1.105 112 L CA 1.212 56.034 54.840 -0.030 0.000 0.775 112 L CB -0.275 41.767 42.059 -0.029 0.000 0.913 112 L HN 0.631 nan 8.230 nan 0.000 0.440 113 D N -0.411 119.976 120.400 -0.021 0.000 2.263 113 D HA -0.231 4.375 4.640 -0.056 0.000 0.208 113 D C 1.438 177.728 176.300 -0.017 0.000 0.971 113 D CA 0.964 54.953 54.000 -0.017 0.000 0.867 113 D CB -0.142 40.649 40.800 -0.015 0.000 0.929 113 D HN 0.467 nan 8.370 nan 0.000 0.492 114 Q N -0.519 119.269 119.800 -0.019 0.000 2.219 114 Q HA 0.282 4.588 4.340 -0.056 0.000 0.209 114 Q C 0.936 176.923 176.000 -0.021 0.000 0.854 114 Q CA 0.346 56.138 55.803 -0.018 0.000 0.960 114 Q CB 1.287 30.015 28.738 -0.017 0.000 1.116 114 Q HN 0.464 nan 8.270 nan 0.000 0.500 115 G N 1.974 110.759 108.800 -0.025 0.000 2.162 115 G HA2 -0.307 3.619 3.960 -0.056 0.000 0.260 115 G HA3 -0.307 3.619 3.960 -0.056 0.000 0.260 115 G C 0.080 174.959 174.900 -0.036 0.000 0.976 115 G CA 0.425 45.508 45.100 -0.028 0.000 0.655 115 G HN 0.363 nan 8.290 nan 0.000 0.533 116 M N 2.403 121.980 119.600 -0.039 0.000 2.108 116 M HA 0.409 4.855 4.480 -0.056 0.000 0.354 116 M C -1.841 174.421 176.300 -0.063 0.000 1.229 116 M CA -2.070 53.200 55.300 -0.050 0.000 1.081 116 M CB 1.281 33.854 32.600 -0.045 0.000 1.606 116 M HN 0.046 nan 8.290 nan 0.000 0.467 117 P HA 0.202 nan 4.420 nan 0.000 0.274 117 P C -1.031 176.197 177.300 -0.120 0.000 1.246 117 P CA -0.346 62.697 63.100 -0.096 0.000 0.795 117 P CB 0.445 32.078 31.700 -0.110 0.000 1.006 118 A N 0.824 123.565 122.820 -0.132 0.000 2.448 118 A HA 0.104 4.390 4.320 -0.056 0.000 0.239 118 A C 1.527 178.948 177.584 -0.272 0.000 1.080 118 A CA -0.165 51.763 52.037 -0.181 0.000 0.779 118 A CB -0.756 18.156 19.000 -0.147 0.000 1.026 118 A HN 0.685 nan 8.150 nan 0.000 0.499 119 C N -0.402 118.621 119.300 -0.463 0.000 2.533 119 C HA 0.024 4.451 4.460 -0.056 0.000 0.272 119 C C 2.722 177.377 174.990 -0.557 0.000 1.371 119 C CA 0.864 59.521 59.018 -0.602 0.000 1.758 119 C CB -1.598 25.456 27.740 -1.144 0.000 1.972 119 C HN 0.979 nan 8.230 nan 0.000 0.522 120 T N -0.413 113.851 114.554 -0.484 0.000 2.962 120 T HA -0.022 4.294 4.350 -0.056 0.000 0.270 120 T C 1.903 176.527 174.700 -0.126 0.000 1.088 120 T CA 1.690 63.682 62.100 -0.180 0.000 1.127 120 T CB -0.592 68.270 68.868 -0.010 0.000 0.883 120 T HN 0.506 nan 8.240 nan 0.000 0.493 121 G N -0.024 108.667 108.800 -0.182 0.000 2.443 121 G HA2 -0.121 3.805 3.960 -0.056 0.000 0.219 121 G HA3 -0.121 3.805 3.960 -0.056 0.000 0.219 121 G C 1.603 176.350 174.900 -0.254 0.000 1.131 121 G CA 0.979 45.981 45.100 -0.163 0.000 0.775 121 G HN 0.644 nan 8.290 nan 0.000 0.547 122 C N -1.365 117.645 119.300 -0.483 0.000 2.464 122 C HA 0.304 4.730 4.460 -0.056 0.000 0.348 122 C C 2.030 176.622 174.990 -0.665 0.000 1.367 122 C CA -0.024 58.374 59.018 -1.033 0.000 2.012 122 C CB -0.492 26.254 27.740 -1.657 0.000 2.434 122 C HN 0.468 nan 8.230 nan 0.000 0.536 123 H N 1.066 119.985 119.070 -0.253 0.000 2.539 123 H HA 0.450 4.900 4.556 -0.177 0.000 0.269 123 H C 1.035 176.418 175.328 0.092 0.000 0.980 123 H CA 1.134 57.163 56.048 -0.032 0.000 1.152 123 H CB -0.018 29.752 29.762 0.013 0.000 1.407 123 H HN 0.496 nan 8.280 nan 0.000 0.564 124 A N 0.974 123.883 122.820 0.148 0.000 2.435 124 A HA -0.126 4.161 4.320 -0.056 0.000 0.686 124 A C -1.774 175.955 177.584 0.242 0.000 0.138 124 A CA -0.225 51.904 52.037 0.152 0.000 0.024 124 A CB -1.234 17.848 19.000 0.137 0.000 3.974 124 A HN 0.132 nan 8.150 nan 0.000 0.548 125 P HA -0.127 nan 4.420 nan 0.000 0.219 125 P C 0.844 178.241 177.300 0.162 0.000 1.146 125 P CA 1.938 65.167 63.100 0.215 0.000 0.808 125 P CB -0.209 31.561 31.700 0.117 0.000 0.779 126 N N -1.762 116.993 118.700 0.091 0.000 2.214 126 N HA 0.136 4.842 4.740 -0.056 0.000 0.214 126 N C 1.102 176.610 175.510 -0.004 0.000 1.132 126 N CA 0.273 53.319 53.050 -0.006 0.000 0.856 126 N CB -0.677 37.797 38.487 -0.022 0.000 1.020 126 N HN 0.130 nan 8.380 nan 0.000 0.509 127 G N 0.354 109.213 108.800 0.097 0.000 2.148 127 G HA2 -0.338 3.589 3.960 -0.056 0.000 0.254 127 G HA3 -0.338 3.589 3.960 -0.056 0.000 0.254 127 G C 0.784 175.750 174.900 0.111 0.000 0.981 127 G CA 0.672 45.844 45.100 0.119 0.000 0.670 127 G HN 0.802 nan 8.290 nan 0.000 0.528 128 V N -1.902 118.075 119.914 0.104 0.000 3.217 128 V HA 0.494 4.580 4.120 -0.056 0.000 0.264 128 V C 1.925 178.088 176.094 0.115 0.000 1.135 128 V CA 1.248 63.600 62.300 0.086 0.000 1.142 128 V CB -0.781 31.083 31.823 0.069 0.000 0.754 128 V HN 2.374 nan 8.190 nan 0.000 0.484 129 G N 0.949 109.851 108.800 0.170 0.000 2.642 129 G HA2 -0.238 3.688 3.960 -0.056 0.000 0.231 129 G HA3 -0.238 3.688 3.960 -0.056 0.000 0.231 129 G C -0.355 174.657 174.900 0.185 0.000 1.338 129 G CA 0.177 45.400 45.100 0.205 0.000 0.883 129 G HN 1.107 nan 8.290 nan 0.000 0.570 130 N N 0.020 118.838 118.700 0.195 0.000 2.701 130 N HA 0.295 5.002 4.740 -0.056 0.000 0.258 130 N C 0.271 175.777 175.510 -0.006 0.000 1.262 130 N CA 0.308 53.420 53.050 0.104 0.000 0.780 130 N CB 1.536 40.111 38.487 0.147 0.000 1.380 130 N HN 0.507 nan 8.380 nan 0.000 0.548 131 D N 2.342 122.751 120.400 0.016 0.000 2.178 131 D HA 0.047 4.653 4.640 -0.056 0.000 0.202 131 D C 1.694 177.970 176.300 -0.040 0.000 0.974 131 D CA 0.942 54.951 54.000 0.015 0.000 0.841 131 D CB 0.378 41.206 40.800 0.047 0.000 0.953 131 D HN 0.603 nan 8.370 nan 0.000 0.478 132 L N -0.296 120.891 121.223 -0.060 0.000 2.275 132 L HA 0.023 4.329 4.340 -0.056 0.000 0.215 132 L C 2.091 178.861 176.870 -0.166 0.000 1.119 132 L CA 0.886 55.678 54.840 -0.081 0.000 0.790 132 L CB -0.173 41.852 42.059 -0.057 0.000 0.919 132 L HN 0.058 nan 8.230 nan 0.000 0.443 133 A N -0.825 121.813 122.820 -0.305 0.000 2.275 133 A HA 0.374 4.661 4.320 -0.056 0.000 0.212 133 A C 1.697 178.819 177.584 -0.770 0.000 1.201 133 A CA 0.635 52.305 52.037 -0.611 0.000 0.843 133 A CB -0.101 18.310 19.000 -0.981 0.000 0.873 133 A HN 0.454 nan 8.150 nan 0.000 0.492 134 G N -1.632 106.934 108.800 -0.389 0.000 2.157 134 G HA2 -0.212 3.714 3.960 -0.056 0.000 0.248 134 G HA3 -0.212 3.714 3.960 -0.056 0.000 0.248 134 G C -0.236 174.675 174.900 0.018 0.000 0.979 134 G CA 0.107 45.121 45.100 -0.143 0.000 0.650 134 G HN 0.321 nan 8.290 nan 0.000 0.529 135 F N 2.535 122.479 119.950 -0.010 0.000 2.391 135 F HA 0.480 5.007 4.527 0.000 0.000 0.359 135 F C -1.353 174.405 175.800 -0.069 0.000 1.122 135 F CA -3.565 54.376 58.000 -0.099 0.000 1.120 135 F CB 1.209 40.081 39.000 -0.213 0.000 1.142 135 F HN -0.113 nan 8.300 nan 0.000 0.483 136 P HA 0.049 nan 4.420 nan 0.000 0.272 136 P C -0.444 176.879 177.300 0.039 0.000 1.223 136 P CA -0.595 62.333 63.100 -0.288 0.000 0.784 136 P CB 1.008 32.096 31.700 -1.020 0.000 0.923 137 K N 2.301 122.695 120.400 -0.010 0.000 2.412 137 K HA 0.105 4.392 4.320 -0.056 0.000 0.281 137 K C 0.573 177.175 176.600 0.003 0.000 1.027 137 K CA 0.020 56.332 56.287 0.041 0.000 0.989 137 K CB -0.051 32.465 32.500 0.027 0.000 0.935 137 K HN 0.417 nan 8.250 nan 0.000 0.475 138 L N 3.187 124.419 121.223 0.015 0.000 2.577 138 L HA 0.225 4.532 4.340 -0.056 0.000 0.225 138 L C 1.230 178.072 176.870 -0.046 0.000 1.053 138 L CA -0.162 54.662 54.840 -0.027 0.000 0.866 138 L CB 0.056 42.073 42.059 -0.070 0.000 1.132 138 L HN 0.816 nan 8.230 nan 0.000 0.486 139 G N -0.009 108.759 108.800 -0.053 0.000 2.225 139 G HA2 0.291 4.217 3.960 -0.056 0.000 0.245 139 G HA3 0.291 4.217 3.960 -0.056 0.000 0.245 139 G C 1.138 175.989 174.900 -0.082 0.000 1.249 139 G CA 0.563 45.603 45.100 -0.101 0.000 0.919 139 G HN 0.487 nan 8.290 nan 0.000 0.486 140 G N 0.977 109.713 108.800 -0.106 0.000 2.199 140 G HA2 -0.270 3.656 3.960 -0.056 0.000 0.254 140 G HA3 -0.270 3.656 3.960 -0.056 0.000 0.254 140 G C 0.624 175.454 174.900 -0.117 0.000 0.982 140 G CA 0.792 45.833 45.100 -0.097 0.000 0.632 140 G HN 1.035 nan 8.290 nan 0.000 0.529 141 Q N 1.480 121.228 119.800 -0.086 0.000 2.392 141 Q HA 0.390 4.697 4.340 -0.056 0.000 0.262 141 Q C 0.562 176.553 176.000 -0.015 0.000 1.003 141 Q CA -0.272 55.487 55.803 -0.072 0.000 0.888 141 Q CB 0.207 28.973 28.738 0.047 0.000 1.260 141 Q HN 0.466 nan 8.270 nan 0.000 0.435 142 H N 2.460 121.573 119.070 0.071 0.000 3.070 142 H HA 0.011 4.533 4.556 -0.057 0.000 0.313 142 H C 0.669 176.064 175.328 0.110 0.000 0.997 142 H CA 0.637 56.732 56.048 0.079 0.000 1.438 142 H CB 0.770 30.579 29.762 0.078 0.000 1.455 142 H HN 0.824 nan 8.280 nan 0.000 0.575 143 A N 4.181 127.116 122.820 0.192 0.000 1.908 143 A HA -0.170 4.116 4.320 -0.056 0.000 0.218 143 A C 2.412 180.057 177.584 0.101 0.000 1.181 143 A CA 1.785 53.887 52.037 0.108 0.000 0.627 143 A CB -0.638 18.398 19.000 0.059 0.000 0.818 143 A HN 0.776 nan 8.150 nan 0.000 0.445 144 A N -1.715 121.165 122.820 0.099 0.000 1.969 144 A HA -0.059 4.228 4.320 -0.056 0.000 0.218 144 A C 2.101 179.738 177.584 0.087 0.000 1.169 144 A CA 1.600 53.674 52.037 0.061 0.000 0.635 144 A CB -0.725 18.287 19.000 0.020 0.000 0.810 144 A HN 0.745 nan 8.150 nan 0.000 0.445 145 Y N 1.134 121.474 120.300 0.066 0.000 2.114 145 Y HA -0.188 4.330 4.550 -0.053 0.000 0.284 145 Y C 2.645 178.585 175.900 0.066 0.000 1.143 145 Y CA 2.451 60.600 58.100 0.082 0.000 1.135 145 Y CB -0.790 37.752 38.460 0.138 0.000 0.980 145 Y HN 0.285 nan 8.280 nan 0.000 0.499 146 T N 0.940 115.508 114.554 0.023 0.000 2.720 146 T HA -0.246 4.070 4.350 -0.056 0.000 0.268 146 T C 2.079 176.720 174.700 -0.097 0.000 1.037 146 T CA 1.606 63.672 62.100 -0.056 0.000 1.144 146 T CB -0.847 68.061 68.868 0.067 0.000 0.864 146 T HN 0.521 nan 8.240 nan 0.000 0.444 147 A N 1.420 124.213 122.820 -0.046 0.000 1.902 147 A HA -0.116 4.171 4.320 -0.056 0.000 0.217 147 A C 2.216 179.755 177.584 -0.076 0.000 1.181 147 A CA 2.012 54.029 52.037 -0.034 0.000 0.623 147 A CB -0.546 18.450 19.000 -0.008 0.000 0.818 147 A HN 0.501 nan 8.150 nan 0.000 0.443 148 K N -0.925 119.399 120.400 -0.127 0.000 2.057 148 K HA -0.202 4.084 4.320 -0.056 0.000 0.207 148 K C 2.173 178.639 176.600 -0.223 0.000 1.049 148 K CA 1.535 57.732 56.287 -0.151 0.000 0.931 148 K CB -0.114 32.301 32.500 -0.142 0.000 0.714 148 K HN 0.383 nan 8.250 nan 0.000 0.440 149 Q N 0.696 120.289 119.800 -0.344 0.000 2.050 149 Q HA -0.122 4.185 4.340 -0.056 0.000 0.202 149 Q C 2.255 178.167 176.000 -0.147 0.000 0.980 149 Q CA 1.300 56.885 55.803 -0.364 0.000 0.840 149 Q CB -0.336 28.177 28.738 -0.375 0.000 0.898 149 Q HN 0.377 nan 8.270 nan 0.000 0.424 150 L N 0.238 121.468 121.223 0.012 0.000 2.046 150 L HA -0.177 4.130 4.340 -0.056 0.000 0.208 150 L C 2.365 179.290 176.870 0.091 0.000 1.077 150 L CA 1.477 56.401 54.840 0.140 0.000 0.747 150 L CB -0.765 41.346 42.059 0.087 0.000 0.896 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 T N -1.145 113.415 114.554 0.010 0.000 2.746 151 T HA -0.169 4.147 4.350 -0.056 0.000 0.267 151 T C 1.454 176.149 174.700 -0.009 0.000 1.039 151 T CA 1.443 63.544 62.100 0.002 0.000 1.142 151 T CB -0.220 68.636 68.868 -0.020 0.000 0.866 151 T HN 0.285 nan 8.240 nan 0.000 0.444 152 D N 0.417 120.771 120.400 -0.078 0.000 2.144 152 D HA 0.009 4.616 4.640 -0.056 0.000 0.200 152 D C 1.767 178.028 176.300 -0.066 0.000 0.978 152 D CA 0.683 54.612 54.000 -0.117 0.000 0.833 152 D CB -0.335 40.327 40.800 -0.231 0.000 0.961 152 D HN 0.294 nan 8.370 nan 0.000 0.470 153 F N 1.027 120.975 119.950 -0.004 0.000 2.146 153 F HA -0.022 4.494 4.527 -0.019 0.000 0.298 153 F C 2.487 178.290 175.800 0.006 0.000 1.096 153 F CA 0.715 58.721 58.000 0.009 0.000 1.275 153 F CB -0.487 38.522 39.000 0.014 0.000 1.008 153 F HN -0.128 nan 8.300 nan 0.000 0.480 154 R N 0.457 121.071 120.500 0.191 0.000 2.091 154 R HA -0.152 4.154 4.340 -0.056 0.000 0.238 154 R C 1.547 177.890 176.300 0.071 0.000 1.136 154 R CA 1.611 57.773 56.100 0.104 0.000 0.959 154 R CB -0.116 30.226 30.300 0.070 0.000 0.856 154 R HN 0.131 nan 8.270 nan 0.000 0.437 155 E N -1.019 119.214 120.200 0.056 0.000 2.479 155 E HA 0.077 4.394 4.350 -0.056 0.000 0.193 155 E C 0.851 177.472 176.600 0.035 0.000 1.049 155 E CA 0.716 57.136 56.400 0.033 0.000 0.870 155 E CB 0.871 30.580 29.700 0.015 0.000 0.944 155 E HN 0.616 nan 8.360 nan 0.000 0.492 156 G N 1.931 110.765 108.800 0.057 0.000 2.143 156 G HA2 -0.362 3.564 3.960 -0.056 0.000 0.248 156 G HA3 -0.362 3.564 3.960 -0.056 0.000 0.248 156 G C 0.765 175.682 174.900 0.028 0.000 0.991 156 G CA 0.650 45.782 45.100 0.054 0.000 0.689 156 G HN 0.401 nan 8.290 nan 0.000 0.522 157 N N -0.707 117.994 118.700 0.002 0.000 2.416 157 N HA 0.082 4.788 4.740 -0.056 0.000 0.177 157 N C 1.178 176.658 175.510 -0.050 0.000 1.036 157 N CA 0.484 53.519 53.050 -0.024 0.000 0.901 157 N CB 0.199 38.661 38.487 -0.042 0.000 0.976 157 N HN 0.462 nan 8.380 nan 0.000 0.444 158 R N 1.033 121.482 120.500 -0.085 0.000 2.360 158 R HA 0.195 4.502 4.340 -0.056 0.000 0.318 158 R C -0.506 175.825 176.300 0.051 0.000 0.950 158 R CA -0.154 55.865 56.100 -0.136 0.000 0.837 158 R CB 0.773 30.773 30.300 -0.499 0.000 1.165 158 R HN 0.048 nan 8.270 nan 0.000 0.458 159 T N -0.303 114.304 114.554 0.088 0.000 3.275 159 T HA 0.023 4.339 4.350 -0.056 0.000 0.298 159 T C 0.388 175.173 174.700 0.143 0.000 0.988 159 T CA -0.529 61.655 62.100 0.141 0.000 0.936 159 T CB -0.129 68.790 68.868 0.085 0.000 1.159 159 T HN 0.627 nan 8.240 nan 0.000 0.519 160 N N 1.907 120.701 118.700 0.157 0.000 2.375 160 N HA -0.022 4.684 4.740 -0.056 0.000 0.220 160 N C 0.346 175.969 175.510 0.188 0.000 1.170 160 N CA -0.000 53.132 53.050 0.137 0.000 0.833 160 N CB -0.157 38.387 38.487 0.096 0.000 1.069 160 N HN 0.589 nan 8.380 nan 0.000 0.479 161 D N -1.364 119.176 120.400 0.233 0.000 2.328 161 D HA 0.076 4.683 4.640 -0.056 0.000 0.221 161 D C 1.387 177.747 176.300 0.100 0.000 1.072 161 D CA -0.182 53.922 54.000 0.173 0.000 0.850 161 D CB -0.594 40.273 40.800 0.111 0.000 0.922 161 D HN 0.252 nan 8.370 nan 0.000 0.516 162 G N 1.067 109.922 108.800 0.091 0.000 2.498 162 G HA2 -0.238 3.688 3.960 -0.056 0.000 0.219 162 G HA3 -0.238 3.688 3.960 -0.056 0.000 0.219 162 G C 1.145 176.074 174.900 0.048 0.000 1.119 162 G CA 0.420 45.557 45.100 0.061 0.000 0.766 162 G HN 0.175 nan 8.290 nan 0.000 0.552 163 D N 0.125 120.556 120.400 0.052 0.000 2.264 163 D HA -0.065 4.541 4.640 -0.056 0.000 0.208 163 D C 2.600 178.923 176.300 0.038 0.000 0.966 163 D CA 1.706 55.731 54.000 0.041 0.000 0.864 163 D CB 0.011 40.836 40.800 0.042 0.000 0.933 163 D HN 0.550 nan 8.370 nan 0.000 0.499 164 T N -3.637 110.943 114.554 0.044 0.000 2.964 164 T HA 0.156 4.473 4.350 -0.056 0.000 0.250 164 T C 1.245 175.956 174.700 0.019 0.000 0.982 164 T CA -0.001 62.121 62.100 0.037 0.000 0.959 164 T CB 0.378 69.281 68.868 0.057 0.000 1.141 164 T HN -0.046 nan 8.240 nan 0.000 0.494 165 M N 0.241 119.850 119.600 0.015 0.000 2.762 165 M HA -0.190 4.256 4.480 -0.056 0.000 0.190 165 M C 0.613 176.892 176.300 -0.036 0.000 0.586 165 M CA 0.430 55.729 55.300 -0.001 0.000 0.620 165 M CB -1.697 30.905 32.600 0.005 0.000 2.269 165 M HN 0.399 nan 8.290 nan 0.000 0.563 166 I N -0.882 119.652 120.570 -0.060 0.000 2.188 166 I HA -0.233 3.904 4.170 -0.056 0.000 0.237 166 I C 2.302 178.311 176.117 -0.181 0.000 1.073 166 I CA 1.184 62.424 61.300 -0.099 0.000 1.359 166 I CB -0.248 37.700 38.000 -0.087 0.000 1.083 166 I HN 0.388 nan 8.210 nan 0.000 0.412 167 M N 0.788 120.193 119.600 -0.325 0.000 2.319 167 M HA -0.085 4.361 4.480 -0.056 0.000 0.265 167 M C 2.382 178.428 176.300 -0.423 0.000 1.068 167 M CA 1.403 56.356 55.300 -0.579 0.000 1.118 167 M CB -1.076 30.678 32.600 -1.410 0.000 1.395 167 M HN 0.304 nan 8.290 nan 0.000 0.435 168 R N -0.315 120.047 120.500 -0.230 0.000 2.105 168 R HA -0.080 4.227 4.340 -0.056 0.000 0.239 168 R C 2.101 178.382 176.300 -0.032 0.000 1.135 168 R CA 1.830 57.913 56.100 -0.028 0.000 0.967 168 R CB -1.358 28.968 30.300 0.043 0.000 0.861 168 R HN 0.333 nan 8.270 nan 0.000 0.442 169 G N 0.938 109.702 108.800 -0.060 0.000 2.421 169 G HA2 -0.107 3.819 3.960 -0.056 0.000 0.217 169 G HA3 -0.107 3.819 3.960 -0.056 0.000 0.217 169 G C 1.485 176.353 174.900 -0.053 0.000 1.143 169 G CA 0.587 45.661 45.100 -0.044 0.000 0.784 169 G HN 0.173 nan 8.290 nan 0.000 0.541 170 V N 1.481 121.344 119.914 -0.084 0.000 2.270 170 V HA -0.075 4.011 4.120 -0.056 0.000 0.245 170 V C 3.279 179.346 176.094 -0.045 0.000 1.043 170 V CA 2.019 64.272 62.300 -0.078 0.000 1.014 170 V CB -0.756 31.000 31.823 -0.112 0.000 0.645 170 V HN 0.427 nan 8.190 nan 0.000 0.447 171 A N -0.167 122.633 122.820 -0.035 0.000 2.067 171 A HA 0.023 4.310 4.320 -0.056 0.000 0.219 171 A C 2.353 179.955 177.584 0.029 0.000 1.158 171 A CA 1.514 53.565 52.037 0.024 0.000 0.661 171 A CB -0.634 18.428 19.000 0.103 0.000 0.801 171 A HN 0.571 nan 8.150 nan 0.000 0.452 172 A N -0.178 122.652 122.820 0.017 0.000 2.032 172 A HA -0.154 4.132 4.320 -0.056 0.000 0.221 172 A C 1.819 179.408 177.584 0.008 0.000 1.165 172 A CA 1.691 53.737 52.037 0.016 0.000 0.645 172 A CB -0.207 18.798 19.000 0.007 0.000 0.807 172 A HN 0.324 nan 8.150 nan 0.000 0.453 173 K N -0.708 119.691 120.400 -0.001 0.000 2.374 173 K HA 0.323 4.609 4.320 -0.056 0.000 0.196 173 K C -0.260 176.339 176.600 -0.002 0.000 1.023 173 K CA 0.053 56.337 56.287 -0.005 0.000 1.103 173 K CB 0.080 32.571 32.500 -0.015 0.000 0.848 173 K HN 0.438 nan 8.250 nan 0.000 0.528 174 L N 2.155 123.381 121.223 0.006 0.000 2.275 174 L HA 0.176 4.482 4.340 -0.056 0.000 0.288 174 L C 0.787 177.663 176.870 0.011 0.000 1.046 174 L CA -0.573 54.273 54.840 0.010 0.000 0.805 174 L CB 1.451 43.521 42.059 0.019 0.000 1.193 174 L HN 0.006 nan 8.230 nan 0.000 0.426 175 S N 1.478 117.183 115.700 0.008 0.000 2.624 175 S HA 0.188 4.624 4.470 -0.056 0.000 0.263 175 S C 0.894 175.499 174.600 0.009 0.000 1.287 175 S CA -0.694 57.511 58.200 0.007 0.000 0.990 175 S CB 0.934 64.136 63.200 0.003 0.000 0.950 175 S HN 0.596 nan 8.310 nan 0.000 0.561 176 N N 1.226 119.930 118.700 0.008 0.000 2.104 176 N HA -0.128 4.579 4.740 -0.056 0.000 0.190 176 N C 1.511 177.025 175.510 0.007 0.000 1.024 176 N CA 1.614 54.668 53.050 0.007 0.000 0.853 176 N CB -0.699 37.791 38.487 0.005 0.000 1.008 176 N HN 0.748 nan 8.380 nan 0.000 0.424 177 K N 1.158 121.561 120.400 0.005 0.000 2.057 177 K HA -0.084 4.203 4.320 -0.056 0.000 0.207 177 K C 1.131 177.735 176.600 0.006 0.000 1.049 177 K CA 1.319 57.608 56.287 0.004 0.000 0.931 177 K CB -0.219 32.282 32.500 0.001 0.000 0.714 177 K HN 0.065 nan 8.250 nan 0.000 0.440 178 D N 0.302 120.706 120.400 0.007 0.000 2.123 178 D HA -0.162 4.445 4.640 -0.056 0.000 0.196 178 D C 1.936 178.249 176.300 0.023 0.000 0.992 178 D CA 1.369 55.376 54.000 0.012 0.000 0.833 178 D CB -0.122 40.684 40.800 0.010 0.000 0.954 178 D HN 0.297 nan 8.370 nan 0.000 0.455 179 I N 0.887 121.470 120.570 0.023 0.000 2.252 179 I HA -0.214 3.923 4.170 -0.056 0.000 0.245 179 I C 2.510 178.644 176.117 0.028 0.000 1.102 179 I CA 0.975 62.293 61.300 0.029 0.000 1.385 179 I CB -0.189 37.825 38.000 0.023 0.000 1.064 179 I HN 0.010 nan 8.210 nan 0.000 0.414 180 E N 1.362 121.573 120.200 0.018 0.000 2.077 180 E HA -0.251 4.065 4.350 -0.056 0.000 0.193 180 E C 2.251 178.861 176.600 0.017 0.000 0.989 180 E CA 1.395 57.804 56.400 0.014 0.000 0.800 180 E CB 0.006 29.710 29.700 0.007 0.000 0.746 180 E HN 0.481 nan 8.360 nan 0.000 0.452 181 A N 1.087 123.918 122.820 0.018 0.000 1.855 181 A HA -0.136 4.150 4.320 -0.056 0.000 0.215 181 A C 2.229 179.845 177.584 0.053 0.000 1.191 181 A CA 1.149 53.197 52.037 0.019 0.000 0.613 181 A CB -0.747 18.256 19.000 0.004 0.000 0.829 181 A HN 0.306 nan 8.150 nan 0.000 0.442 182 L N -0.256 121.011 121.223 0.074 0.000 2.042 182 L HA -0.200 4.106 4.340 -0.056 0.000 0.210 182 L C 2.874 179.818 176.870 0.124 0.000 1.076 182 L CA 1.637 56.562 54.840 0.142 0.000 0.749 182 L CB -0.383 41.766 42.059 0.150 0.000 0.893 182 L HN 0.333 nan 8.230 nan 0.000 0.432 183 S N -1.140 114.603 115.700 0.072 0.000 2.382 183 S HA -0.198 4.238 4.470 -0.056 0.000 0.228 183 S C 2.177 176.790 174.600 0.021 0.000 1.027 183 S CA 1.487 59.715 58.200 0.047 0.000 0.991 183 S CB -0.178 63.044 63.200 0.038 0.000 0.823 183 S HN 0.466 nan 8.310 nan 0.000 0.469 184 S N 0.384 116.092 115.700 0.014 0.000 2.355 184 S HA -0.147 4.289 4.470 -0.056 0.000 0.222 184 S C 1.769 176.348 174.600 -0.034 0.000 1.031 184 S CA 1.061 59.240 58.200 -0.035 0.000 0.993 184 S CB -0.572 62.595 63.200 -0.054 0.000 0.859 184 S HN 0.586 nan 8.310 nan 0.000 0.453 185 Y N 1.942 122.170 120.300 -0.120 0.000 2.128 185 Y HA -0.068 4.437 4.550 -0.076 0.000 0.284 185 Y C 1.914 177.692 175.900 -0.203 0.000 1.154 185 Y CA 1.733 59.738 58.100 -0.158 0.000 1.149 185 Y CB -0.600 37.768 38.460 -0.154 0.000 0.976 185 Y HN 0.320 nan 8.280 nan 0.000 0.505 186 I N 0.227 120.637 120.570 -0.266 0.000 2.286 186 I HA -0.346 3.791 4.170 -0.056 0.000 0.248 186 I C 2.595 178.551 176.117 -0.270 0.000 1.115 186 I CA 1.805 62.880 61.300 -0.375 0.000 1.392 186 I CB -0.485 37.421 38.000 -0.158 0.000 1.065 186 I HN 0.332 nan 8.210 nan 0.000 0.418 187 Q N 0.844 120.551 119.800 -0.155 0.000 2.170 187 Q HA -0.166 4.141 4.340 -0.056 0.000 0.203 187 Q C 1.945 177.879 176.000 -0.110 0.000 0.976 187 Q CA 1.670 57.419 55.803 -0.090 0.000 0.858 187 Q CB -0.138 28.584 28.738 -0.025 0.000 0.907 187 Q HN 0.545 nan 8.270 nan 0.000 0.433 188 G N 0.071 108.768 108.800 -0.171 0.000 3.088 188 G HA2 0.107 4.033 3.960 -0.056 0.000 0.217 188 G HA3 0.107 4.033 3.960 -0.056 0.000 0.217 188 G C -0.106 174.708 174.900 -0.144 0.000 1.159 188 G CA -0.393 44.633 45.100 -0.124 0.000 0.760 188 G HN 0.232 nan 8.290 nan 0.000 0.550 189 L N 2.810 123.854 121.223 -0.299 0.000 2.290 189 L HA 0.482 4.788 4.340 -0.056 0.000 0.284 189 L C 0.041 176.848 176.870 -0.106 0.000 1.078 189 L CA -0.770 53.842 54.840 -0.379 0.000 0.815 189 L CB 0.312 41.954 42.059 -0.695 0.000 1.162 189 L HN 0.444 nan 8.230 nan 0.000 0.435 190 H N 0.000 118.962 119.070 -0.180 0.000 2.539 190 H HA 0.000 4.522 4.556 -0.057 0.000 0.296 190 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 190 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496