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 2woc_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPSVHDRALG AFLGLAVGDA LGATVEFMTK GEIAQQYGIH RKMTGGGWLR DATA SEQUENCE LKPGQITDDT EMSLALGRSL AAKGTLDVAD ICEEFALWLK SRPVDVGNTC DATA SEQUENCE RRGIRRYMHE GTTTAPYSEG DAGNGAAMRC LPAALATLGH PADLEPWVLA DATA SEQUENCE QARITHNHPL SDAACLTLGR MVHHLIGGRG MKACREEANR LVHQHRDFHF DATA SEQUENCE EPYKGQSSAY IVDTMQTVLH YYFVTDTFKS CLIQTVNQGG DADTTGALAG DATA SEQUENCE MLAGATYGVD DIPSGWLSKL DMKVEREIRR QVDALLALAG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.919 174.900 0.031 0.000 0.946 3 G CA 0.000 45.118 45.100 0.030 0.000 0.502 4 P HA 0.336 nan 4.420 nan 0.000 0.265 4 P C 0.648 177.969 177.300 0.034 0.000 1.187 4 P CA -0.121 63.002 63.100 0.039 0.000 0.766 4 P CB 0.729 32.456 31.700 0.045 0.000 0.820 5 S N 0.835 116.560 115.700 0.042 0.000 2.600 5 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 5 S C 1.329 175.958 174.600 0.049 0.000 1.325 5 S CA -0.648 57.580 58.200 0.047 0.000 1.002 5 S CB 0.415 63.653 63.200 0.063 0.000 0.921 5 S HN 0.173 nan 8.310 nan 0.000 0.554 6 V N 1.646 121.587 119.914 0.045 0.000 2.324 6 V HA -0.226 3.893 4.120 -0.000 0.000 0.250 6 V C 2.570 178.699 176.094 0.057 0.000 1.060 6 V CA 2.436 64.756 62.300 0.034 0.000 1.042 6 V CB -1.417 30.419 31.823 0.022 0.000 0.650 6 V HN 1.036 nan 8.190 nan 0.000 0.450 7 H N -0.096 118.975 119.070 0.001 0.000 2.357 7 H HA -0.150 4.406 4.556 -0.000 0.000 0.301 7 H C 2.120 177.456 175.328 0.014 0.000 1.082 7 H CA 1.802 57.855 56.048 0.009 0.000 1.342 7 H CB 0.068 29.834 29.762 0.007 0.000 1.389 7 H HN 0.447 nan 8.280 nan 0.000 0.511 8 D N 0.364 120.797 120.400 0.054 0.000 2.144 8 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 8 D C 2.434 178.718 176.300 -0.027 0.000 0.984 8 D CA 0.818 54.823 54.000 0.008 0.000 0.834 8 D CB -0.141 40.686 40.800 0.045 0.000 0.955 8 D HN 0.439 nan 8.370 nan 0.000 0.465 9 R N 0.588 121.080 120.500 -0.014 0.000 2.075 9 R HA 0.110 4.449 4.340 -0.000 0.000 0.226 9 R C 2.320 178.603 176.300 -0.029 0.000 1.114 9 R CA 0.989 57.082 56.100 -0.011 0.000 0.972 9 R CB -0.194 30.102 30.300 -0.007 0.000 0.869 9 R HN 0.073 nan 8.270 nan 0.000 0.437 10 A N 1.327 124.113 122.820 -0.056 0.000 1.898 10 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 10 A C 2.059 179.618 177.584 -0.042 0.000 1.181 10 A CA 1.016 53.022 52.037 -0.052 0.000 0.620 10 A CB -0.397 18.568 19.000 -0.058 0.000 0.819 10 A HN 0.182 nan 8.150 nan 0.000 0.442 11 L N 0.030 121.166 121.223 -0.144 0.000 2.093 11 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 11 L C 2.430 179.282 176.870 -0.030 0.000 1.085 11 L CA 2.019 56.786 54.840 -0.122 0.000 0.755 11 L CB -1.039 40.855 42.059 -0.275 0.000 0.904 11 L HN 0.320 nan 8.230 nan 0.000 0.435 12 G N -1.120 107.659 108.800 -0.034 0.000 2.418 12 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 12 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 12 G C 1.608 176.546 174.900 0.063 0.000 1.158 12 G CA 0.804 45.899 45.100 -0.009 0.000 0.771 12 G HN 0.589 nan 8.290 nan 0.000 0.545 13 A N 0.021 122.877 122.820 0.059 0.000 1.877 13 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 13 A C 2.239 179.886 177.584 0.104 0.000 1.186 13 A CA 1.323 53.395 52.037 0.058 0.000 0.620 13 A CB -0.500 18.491 19.000 -0.015 0.000 0.822 13 A HN 0.399 nan 8.150 nan 0.000 0.443 14 F N -0.298 119.639 119.950 -0.022 0.000 2.219 14 F HA 0.024 4.551 4.527 -0.000 0.000 0.294 14 F C 2.045 177.838 175.800 -0.011 0.000 1.086 14 F CA 0.599 58.586 58.000 -0.023 0.000 1.330 14 F CB 0.073 39.052 39.000 -0.036 0.000 1.047 14 F HN 0.094 nan 8.300 nan 0.000 0.495 15 L N -0.450 120.888 121.223 0.193 0.000 2.093 15 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 15 L C 2.712 179.652 176.870 0.117 0.000 1.085 15 L CA 1.199 56.088 54.840 0.081 0.000 0.755 15 L CB -1.254 40.803 42.059 -0.003 0.000 0.904 15 L HN 0.230 nan 8.230 nan 0.000 0.435 16 G N 0.258 109.150 108.800 0.153 0.000 2.422 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 16 G C 1.627 176.703 174.900 0.294 0.000 1.146 16 G CA 0.728 46.036 45.100 0.346 0.000 0.769 16 G HN 0.262 nan 8.290 nan 0.000 0.547 17 L N 1.025 122.359 121.223 0.185 0.000 2.012 17 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 17 L C 3.117 180.046 176.870 0.099 0.000 1.073 17 L CA 2.286 57.187 54.840 0.103 0.000 0.748 17 L CB -0.396 41.706 42.059 0.072 0.000 0.891 17 L HN 0.226 nan 8.230 nan 0.000 0.431 18 A N -1.043 121.861 122.820 0.140 0.000 1.877 18 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 18 A C 2.256 179.867 177.584 0.044 0.000 1.186 18 A CA 2.010 54.097 52.037 0.084 0.000 0.620 18 A CB -1.150 17.891 19.000 0.069 0.000 0.822 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 V N -0.146 119.814 119.914 0.077 0.000 2.343 19 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 19 V C 2.788 178.831 176.094 -0.086 0.000 1.051 19 V CA 2.035 64.357 62.300 0.037 0.000 1.036 19 V CB -1.310 30.631 31.823 0.197 0.000 0.654 19 V HN 0.628 nan 8.190 nan 0.000 0.451 20 G N -0.545 108.240 108.800 -0.025 0.000 2.402 20 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 20 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 20 G C 1.342 176.172 174.900 -0.116 0.000 1.162 20 G CA 1.041 46.066 45.100 -0.127 0.000 0.777 20 G HN 0.550 nan 8.290 nan 0.000 0.539 21 D N 1.271 121.636 120.400 -0.060 0.000 2.087 21 D HA -0.064 4.576 4.640 -0.000 0.000 0.192 21 D C 2.744 179.015 176.300 -0.050 0.000 0.993 21 D CA 1.724 55.699 54.000 -0.042 0.000 0.828 21 D CB -0.599 40.194 40.800 -0.011 0.000 0.968 21 D HN 0.213 nan 8.370 nan 0.000 0.448 22 A N -0.066 122.721 122.820 -0.055 0.000 1.902 22 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 22 A C 2.323 179.852 177.584 -0.091 0.000 1.181 22 A CA 1.508 53.511 52.037 -0.057 0.000 0.623 22 A CB -0.919 18.052 19.000 -0.050 0.000 0.818 22 A HN 0.387 nan 8.150 nan 0.000 0.443 23 L N -0.315 120.794 121.223 -0.191 0.000 2.056 23 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 23 L C 2.444 179.298 176.870 -0.027 0.000 1.078 23 L CA 2.107 56.810 54.840 -0.229 0.000 0.749 23 L CB -0.754 40.950 42.059 -0.592 0.000 0.901 23 L HN 0.315 nan 8.230 nan 0.000 0.433 24 G N -1.541 107.210 108.800 -0.082 0.000 2.421 24 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 24 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 24 G C 1.616 176.493 174.900 -0.037 0.000 1.143 24 G CA 0.560 45.629 45.100 -0.053 0.000 0.784 24 G HN 0.559 nan 8.290 nan 0.000 0.541 25 A N 0.516 123.322 122.820 -0.022 0.000 1.978 25 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 25 A C 2.474 180.066 177.584 0.013 0.000 1.170 25 A CA 2.424 54.467 52.037 0.009 0.000 0.636 25 A CB -0.973 18.040 19.000 0.021 0.000 0.810 25 A HN 0.279 nan 8.150 nan 0.000 0.448 26 T N -0.453 114.082 114.554 -0.031 0.000 2.759 26 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 26 T C 1.545 176.189 174.700 -0.094 0.000 1.042 26 T CA 2.026 64.080 62.100 -0.077 0.000 1.140 26 T CB -0.390 68.366 68.868 -0.187 0.000 0.864 26 T HN 0.780 nan 8.240 nan 0.000 0.455 27 V N -0.902 118.919 119.914 -0.155 0.000 3.214 27 V HA 0.421 4.540 4.120 -0.000 0.000 0.330 27 V C 0.344 176.443 176.094 0.009 0.000 1.403 27 V CA -0.584 61.664 62.300 -0.087 0.000 1.143 27 V CB -0.410 31.290 31.823 -0.205 0.000 1.098 27 V HN 0.269 nan 8.190 nan 0.000 0.463 28 E N 0.597 120.819 120.200 0.037 0.000 2.452 28 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 28 E C 0.030 176.735 176.600 0.176 0.000 0.987 28 E CA 0.038 56.474 56.400 0.061 0.000 0.926 28 E CB 0.068 29.824 29.700 0.095 0.000 0.934 28 E HN 0.463 nan 8.360 nan 0.000 0.452 29 F N 0.969 120.931 119.950 0.021 0.000 3.057 29 F HA -0.288 4.238 4.527 -0.000 0.000 0.287 29 F C 0.098 175.899 175.800 0.001 0.000 0.834 29 F CA 0.396 58.396 58.000 0.000 0.000 1.147 29 F CB -0.909 38.071 39.000 -0.032 0.000 1.245 29 F HN 0.491 nan 8.300 nan 0.000 0.509 30 M N 0.032 119.718 119.600 0.144 0.000 2.472 30 M HA 0.354 4.834 4.480 -0.000 0.000 0.331 30 M C 0.721 177.066 176.300 0.076 0.000 1.170 30 M CA -0.449 54.916 55.300 0.108 0.000 1.009 30 M CB 1.742 34.402 32.600 0.100 0.000 1.672 30 M HN 0.139 nan 8.290 nan 0.000 0.453 31 T N -1.598 112.999 114.554 0.072 0.000 2.828 31 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 31 T C 1.024 175.763 174.700 0.066 0.000 1.019 31 T CA -0.760 61.377 62.100 0.061 0.000 1.031 31 T CB 0.833 69.733 68.868 0.053 0.000 1.001 31 T HN 0.862 nan 8.240 nan 0.000 0.531 32 K N 0.591 121.032 120.400 0.069 0.000 2.147 32 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 32 K C 2.192 178.837 176.600 0.076 0.000 1.049 32 K CA 1.498 57.833 56.287 0.080 0.000 0.936 32 K CB -1.060 31.498 32.500 0.096 0.000 0.722 32 K HN 0.687 nan 8.250 nan 0.000 0.446 33 G N 1.580 110.418 108.800 0.063 0.000 2.402 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 33 G C 1.217 176.147 174.900 0.050 0.000 1.162 33 G CA 0.705 45.837 45.100 0.053 0.000 0.777 33 G HN 0.451 nan 8.290 nan 0.000 0.539 34 E N -0.044 120.186 120.200 0.050 0.000 2.110 34 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 34 E C 2.488 179.121 176.600 0.055 0.000 0.988 34 E CA 0.535 56.959 56.400 0.041 0.000 0.804 34 E CB -0.129 29.597 29.700 0.045 0.000 0.745 34 E HN 0.489 nan 8.360 nan 0.000 0.458 35 I N 1.004 121.632 120.570 0.097 0.000 2.226 35 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 35 I C 2.524 178.743 176.117 0.169 0.000 1.100 35 I CA 0.946 62.351 61.300 0.176 0.000 1.374 35 I CB -0.273 37.825 38.000 0.163 0.000 1.057 35 I HN 0.081 nan 8.210 nan 0.000 0.413 36 A N 0.855 123.744 122.820 0.114 0.000 1.933 36 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 36 A C 2.231 179.855 177.584 0.066 0.000 1.175 36 A CA 2.046 54.141 52.037 0.098 0.000 0.628 36 A CB -0.639 18.409 19.000 0.079 0.000 0.814 36 A HN 0.610 nan 8.150 nan 0.000 0.444 37 Q N -0.558 119.264 119.800 0.036 0.000 2.137 37 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 37 Q C 2.016 177.988 176.000 -0.046 0.000 0.960 37 Q CA 1.878 57.683 55.803 0.003 0.000 0.847 37 Q CB -0.406 28.331 28.738 -0.001 0.000 0.915 37 Q HN 0.709 nan 8.270 nan 0.000 0.448 38 Q N -1.294 118.443 119.800 -0.105 0.000 2.123 38 Q HA -0.069 4.271 4.340 -0.000 0.000 0.196 38 Q C 0.781 176.542 176.000 -0.398 0.000 0.958 38 Q CA 1.174 56.787 55.803 -0.317 0.000 0.841 38 Q CB 0.148 28.573 28.738 -0.522 0.000 0.915 38 Q HN 0.584 nan 8.270 nan 0.000 0.455 39 Y N -1.851 118.479 120.300 0.051 0.000 2.483 39 Y HA 0.329 4.879 4.550 -0.000 0.000 0.258 39 Y C 1.443 177.387 175.900 0.074 0.000 1.083 39 Y CA 0.367 58.512 58.100 0.075 0.000 1.283 39 Y CB 0.911 39.439 38.460 0.114 0.000 1.178 39 Y HN 0.306 nan 8.280 nan 0.000 0.515 40 G N 1.453 110.368 108.800 0.190 0.000 4.886 40 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.305 40 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.305 40 G C -0.084 174.910 174.900 0.155 0.000 1.483 40 G CA 0.216 45.400 45.100 0.140 0.000 1.029 40 G HN 0.129 nan 8.290 nan 0.000 0.746 41 I N 1.303 121.969 120.570 0.160 0.000 2.418 41 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 41 I C -0.141 176.073 176.117 0.162 0.000 1.008 41 I CA -0.931 60.453 61.300 0.139 0.000 1.104 41 I CB 1.932 39.985 38.000 0.088 0.000 1.264 41 I HN 0.519 nan 8.210 nan 0.000 0.438 42 H N 6.550 125.635 119.070 0.025 0.000 2.878 42 H HA 0.336 4.891 4.556 -0.000 0.000 0.290 42 H C 0.204 175.507 175.328 -0.041 0.000 1.065 42 H CA 0.404 56.381 56.048 -0.119 0.000 1.477 42 H CB 0.577 30.178 29.762 -0.267 0.000 1.484 42 H HN 0.512 nan 8.280 nan 0.000 0.504 43 R N 2.690 122.982 120.500 -0.347 0.000 2.555 43 R HA 0.187 4.527 4.340 -0.000 0.000 0.312 43 R C -0.309 176.029 176.300 0.064 0.000 0.938 43 R CA -0.267 55.782 56.100 -0.085 0.000 1.112 43 R CB 0.710 31.041 30.300 0.052 0.000 1.535 43 R HN 0.301 nan 8.270 nan 0.000 0.525 44 K N 0.529 120.843 120.400 -0.142 0.000 2.328 44 K HA 0.415 4.735 4.320 -0.000 0.000 0.246 44 K C -0.433 176.155 176.600 -0.019 0.000 0.955 44 K CA -0.532 55.795 56.287 0.068 0.000 0.817 44 K CB 1.276 33.826 32.500 0.084 0.000 1.208 44 K HN -0.174 nan 8.250 nan 0.000 0.432 45 M N 3.411 123.056 119.600 0.074 0.000 2.869 45 M HA 0.040 4.520 4.480 -0.000 0.000 0.299 45 M C 0.015 176.356 176.300 0.069 0.000 1.508 45 M CA 0.536 55.857 55.300 0.035 0.000 1.551 45 M CB -0.807 31.828 32.600 0.057 0.000 1.384 45 M HN 0.622 nan 8.290 nan 0.000 0.491 46 T N -0.246 114.362 114.554 0.090 0.000 3.035 46 T HA 0.259 4.609 4.350 -0.000 0.000 0.259 46 T C 1.280 176.027 174.700 0.078 0.000 1.078 46 T CA 0.670 62.829 62.100 0.099 0.000 1.132 46 T CB 0.043 68.986 68.868 0.126 0.000 0.900 46 T HN 0.880 nan 8.240 nan 0.000 0.480 47 G N 0.844 109.679 108.800 0.059 0.000 2.598 47 G HA2 0.253 4.213 3.960 -0.000 0.000 0.244 47 G HA3 0.253 4.213 3.960 -0.000 0.000 0.244 47 G C 0.514 175.446 174.900 0.052 0.000 1.302 47 G CA -0.363 44.763 45.100 0.045 0.000 0.903 47 G HN 1.416 nan 8.290 nan 0.000 0.575 48 G N -1.388 107.437 108.800 0.042 0.000 2.528 48 G HA2 0.422 4.382 3.960 -0.000 0.000 0.262 48 G HA3 0.422 4.382 3.960 -0.000 0.000 0.262 48 G C 1.317 176.249 174.900 0.052 0.000 1.200 48 G CA 1.700 46.829 45.100 0.049 0.000 0.951 48 G HN 3.376 nan 8.290 nan 0.000 0.566 49 G N -2.345 106.509 108.800 0.090 0.000 2.828 49 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.463 49 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.463 49 G C 0.846 175.838 174.900 0.153 0.000 1.394 49 G CA 0.694 45.870 45.100 0.127 0.000 0.862 49 G HN 2.161 nan 8.290 nan 0.000 0.540 50 W N 0.074 121.400 121.300 0.044 0.000 2.392 50 W HA -0.008 4.652 4.660 -0.000 0.000 0.279 50 W C 1.947 178.481 176.519 0.024 0.000 1.225 50 W CA 1.590 58.952 57.345 0.028 0.000 1.233 50 W CB -0.144 29.330 29.460 0.024 0.000 1.122 50 W HN 0.423 nan 8.180 nan 0.000 0.561 51 L N 0.815 122.049 121.223 0.018 0.000 2.551 51 L HA 0.011 4.351 4.340 -0.000 0.000 0.228 51 L C 1.095 177.893 176.870 -0.120 0.000 1.153 51 L CA 0.651 55.450 54.840 -0.068 0.000 0.851 51 L CB -0.636 41.453 42.059 0.049 0.000 0.959 51 L HN -0.094 nan 8.230 nan 0.000 0.451 52 R N 0.656 121.089 120.500 -0.111 0.000 3.264 52 R HA -0.160 4.180 4.340 -0.000 0.000 0.251 52 R C -0.402 175.872 176.300 -0.044 0.000 0.971 52 R CA 0.104 56.151 56.100 -0.090 0.000 0.658 52 R CB -1.884 28.327 30.300 -0.148 0.000 1.095 52 R HN 0.305 nan 8.270 nan 0.000 0.443 53 L N 0.983 122.199 121.223 -0.011 0.000 2.436 53 L HA 0.210 4.550 4.340 -0.000 0.000 0.265 53 L C 1.172 178.047 176.870 0.008 0.000 1.168 53 L CA -0.094 54.747 54.840 0.003 0.000 0.815 53 L CB 0.490 42.559 42.059 0.017 0.000 1.109 53 L HN 0.077 nan 8.230 nan 0.000 0.462 54 K N 1.858 122.264 120.400 0.010 0.000 2.202 54 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 54 K C -2.307 174.307 176.600 0.023 0.000 1.010 54 K CA -1.649 54.647 56.287 0.015 0.000 0.940 54 K CB 0.126 32.634 32.500 0.013 0.000 0.983 54 K HN 0.248 nan 8.250 nan 0.000 0.475 55 P HA -0.052 nan 4.420 nan 0.000 0.263 55 P C 0.516 177.835 177.300 0.031 0.000 1.195 55 P CA 0.825 63.947 63.100 0.036 0.000 0.762 55 P CB 0.392 32.118 31.700 0.044 0.000 0.799 56 G N 1.762 110.577 108.800 0.024 0.000 2.179 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 56 G C 0.273 175.181 174.900 0.013 0.000 0.977 56 G CA -0.165 44.946 45.100 0.018 0.000 0.641 56 G HN 0.643 nan 8.290 nan 0.000 0.533 57 Q N 0.775 120.585 119.800 0.016 0.000 2.337 57 Q HA 0.494 4.833 4.340 -0.000 0.000 0.270 57 Q C 1.229 177.241 176.000 0.021 0.000 1.002 57 Q CA -0.223 55.593 55.803 0.020 0.000 0.888 57 Q CB 0.324 29.075 28.738 0.023 0.000 1.222 57 Q HN 0.768 nan 8.270 nan 0.000 0.400 58 I N 0.321 120.908 120.570 0.028 0.000 2.834 58 I HA 0.545 4.715 4.170 -0.000 0.000 0.305 58 I C 0.356 176.507 176.117 0.056 0.000 1.008 58 I CA -0.610 60.710 61.300 0.033 0.000 1.273 58 I CB 1.508 39.528 38.000 0.033 0.000 1.432 58 I HN 0.695 nan 8.210 nan 0.000 0.557 59 T N -1.228 113.362 114.554 0.060 0.000 2.602 59 T HA 0.266 4.616 4.350 -0.000 0.000 0.235 59 T C 0.778 175.542 174.700 0.107 0.000 0.882 59 T CA 0.285 62.443 62.100 0.097 0.000 1.123 59 T CB 0.290 69.211 68.868 0.089 0.000 1.662 59 T HN 0.741 nan 8.240 nan 0.000 0.536 60 D N 0.446 120.926 120.400 0.133 0.000 2.178 60 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 60 D C 1.180 177.414 176.300 -0.110 0.000 0.980 60 D CA 1.438 55.492 54.000 0.090 0.000 0.842 60 D CB -1.026 39.893 40.800 0.198 0.000 0.948 60 D HN 0.627 nan 8.370 nan 0.000 0.472 61 D N 0.294 120.659 120.400 -0.058 0.000 2.103 61 D HA -0.149 4.490 4.640 -0.000 0.000 0.190 61 D C 1.981 178.230 176.300 -0.085 0.000 0.997 61 D CA 2.647 56.596 54.000 -0.086 0.000 0.833 61 D CB -0.470 40.300 40.800 -0.050 0.000 0.961 61 D HN 0.243 nan 8.370 nan 0.000 0.447 62 T N 0.159 114.697 114.554 -0.027 0.000 2.851 62 T HA -0.061 4.289 4.350 -0.000 0.000 0.262 62 T C 1.709 176.400 174.700 -0.015 0.000 1.043 62 T CA 0.835 62.957 62.100 0.036 0.000 1.140 62 T CB -0.224 68.680 68.868 0.059 0.000 0.872 62 T HN 0.198 nan 8.240 nan 0.000 0.446 63 E N 0.889 121.033 120.200 -0.094 0.000 2.077 63 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 63 E C 2.202 178.505 176.600 -0.495 0.000 0.989 63 E CA 0.983 57.266 56.400 -0.194 0.000 0.800 63 E CB -0.184 29.485 29.700 -0.052 0.000 0.746 63 E HN 0.467 nan 8.360 nan 0.000 0.452 64 M N 0.199 119.387 119.600 -0.686 0.000 2.254 64 M HA -0.098 4.381 4.480 -0.000 0.000 0.265 64 M C 2.386 178.511 176.300 -0.291 0.000 1.066 64 M CA 0.841 55.671 55.300 -0.782 0.000 1.123 64 M CB 0.036 32.060 32.600 -0.960 0.000 1.388 64 M HN -0.019 nan 8.290 nan 0.000 0.425 65 S N 1.125 116.733 115.700 -0.154 0.000 2.368 65 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 65 S C 1.849 176.543 174.600 0.157 0.000 1.030 65 S CA 1.158 59.353 58.200 -0.008 0.000 0.999 65 S CB -0.387 62.809 63.200 -0.007 0.000 0.844 65 S HN 0.404 nan 8.310 nan 0.000 0.459 66 L N 0.936 122.255 121.223 0.161 0.000 2.093 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 66 L C 2.731 179.659 176.870 0.096 0.000 1.085 66 L CA 1.066 55.998 54.840 0.154 0.000 0.755 66 L CB -0.608 41.477 42.059 0.044 0.000 0.904 66 L HN 0.326 nan 8.230 nan 0.000 0.435 67 A N -0.056 122.795 122.820 0.053 0.000 1.898 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 67 A C 2.181 179.858 177.584 0.155 0.000 1.181 67 A CA 1.520 53.633 52.037 0.127 0.000 0.620 67 A CB -0.592 18.514 19.000 0.176 0.000 0.819 67 A HN 0.324 nan 8.150 nan 0.000 0.442 68 L N 0.142 121.492 121.223 0.212 0.000 2.056 68 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 68 L C 2.339 179.233 176.870 0.040 0.000 1.078 68 L CA 2.421 57.317 54.840 0.093 0.000 0.749 68 L CB -1.110 41.032 42.059 0.139 0.000 0.901 68 L HN 0.270 nan 8.230 nan 0.000 0.433 69 G N -0.889 107.973 108.800 0.103 0.000 2.418 69 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 69 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 69 G C 1.766 176.716 174.900 0.083 0.000 1.158 69 G CA 0.639 45.816 45.100 0.128 0.000 0.771 69 G HN 0.356 nan 8.290 nan 0.000 0.545 70 R N 0.136 120.677 120.500 0.069 0.000 2.096 70 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 70 R C 2.919 179.226 176.300 0.010 0.000 1.139 70 R CA 1.619 57.744 56.100 0.041 0.000 0.952 70 R CB -0.520 29.807 30.300 0.045 0.000 0.854 70 R HN 0.424 nan 8.270 nan 0.000 0.436 71 S N 0.591 116.278 115.700 -0.022 0.000 2.355 71 S HA -0.067 4.402 4.470 -0.000 0.000 0.222 71 S C 2.013 176.566 174.600 -0.078 0.000 1.031 71 S CA 0.910 59.068 58.200 -0.071 0.000 0.993 71 S CB -0.114 63.001 63.200 -0.142 0.000 0.859 71 S HN 0.199 nan 8.310 nan 0.000 0.453 72 L N 1.086 122.268 121.223 -0.069 0.000 2.046 72 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 72 L C 2.925 179.801 176.870 0.009 0.000 1.077 72 L CA 1.365 56.171 54.840 -0.057 0.000 0.747 72 L CB -0.638 41.419 42.059 -0.003 0.000 0.896 72 L HN 0.410 nan 8.230 nan 0.000 0.432 73 A N -0.224 122.616 122.820 0.034 0.000 1.873 73 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 73 A C 2.515 180.116 177.584 0.028 0.000 1.186 73 A CA 1.596 53.662 52.037 0.049 0.000 0.616 73 A CB -0.764 18.270 19.000 0.057 0.000 0.823 73 A HN 0.379 nan 8.150 nan 0.000 0.442 74 A N -0.507 122.319 122.820 0.011 0.000 1.898 74 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 74 A C 2.075 179.655 177.584 -0.007 0.000 1.181 74 A CA 1.708 53.747 52.037 0.003 0.000 0.620 74 A CB -0.255 18.744 19.000 -0.002 0.000 0.819 74 A HN 0.353 nan 8.150 nan 0.000 0.442 75 K N -1.819 118.565 120.400 -0.026 0.000 2.262 75 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 75 K C 1.278 177.867 176.600 -0.018 0.000 1.049 75 K CA 0.833 57.098 56.287 -0.038 0.000 0.979 75 K CB -0.317 32.134 32.500 -0.081 0.000 0.773 75 K HN 0.799 nan 8.250 nan 0.000 0.474 76 G N 1.818 110.620 108.800 0.004 0.000 2.160 76 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 76 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 76 G C 0.215 175.159 174.900 0.073 0.000 1.008 76 G CA 1.163 46.294 45.100 0.052 0.000 0.724 76 G HN 0.457 nan 8.290 nan 0.000 0.514 77 T N -1.927 112.609 114.554 -0.030 0.000 2.677 77 T HA 0.506 4.856 4.350 -0.000 0.000 0.305 77 T C -1.251 173.112 174.700 -0.562 0.000 1.569 77 T CA -0.009 62.005 62.100 -0.143 0.000 0.984 77 T CB 0.941 69.781 68.868 -0.047 0.000 1.629 77 T HN 1.210 nan 8.240 nan 0.000 0.494 78 L N 3.219 123.815 121.223 -1.044 0.000 2.315 78 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 78 L C -0.720 175.859 176.870 -0.485 0.000 1.089 78 L CA 0.279 54.509 54.840 -1.017 0.000 0.833 78 L CB 0.383 41.494 42.059 -1.580 0.000 1.170 78 L HN 0.547 nan 8.230 nan 0.000 0.442 79 D N 3.958 124.136 120.400 -0.369 0.000 2.420 79 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 79 D C 0.760 176.909 176.300 -0.251 0.000 1.185 79 D CA -0.346 53.509 54.000 -0.241 0.000 0.904 79 D CB 1.478 42.170 40.800 -0.181 0.000 1.102 79 D HN 0.338 nan 8.370 nan 0.000 0.534 80 V N 3.297 123.074 119.914 -0.228 0.000 2.343 80 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 80 V C 2.588 178.516 176.094 -0.277 0.000 1.051 80 V CA 2.075 64.228 62.300 -0.245 0.000 1.036 80 V CB -0.700 31.017 31.823 -0.176 0.000 0.654 80 V HN 0.641 nan 8.190 nan 0.000 0.451 81 A N 0.149 122.849 122.820 -0.201 0.000 1.940 81 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 81 A C 2.043 179.483 177.584 -0.241 0.000 1.176 81 A CA 2.422 54.343 52.037 -0.194 0.000 0.631 81 A CB -0.709 18.268 19.000 -0.039 0.000 0.814 81 A HN 0.605 nan 8.150 nan 0.000 0.446 82 D N -0.514 119.767 120.400 -0.197 0.000 2.123 82 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 82 D C 1.729 177.871 176.300 -0.262 0.000 0.976 82 D CA 1.146 55.042 54.000 -0.174 0.000 0.831 82 D CB -0.191 40.531 40.800 -0.131 0.000 0.974 82 D HN 0.488 nan 8.370 nan 0.000 0.469 83 I N -0.037 120.308 120.570 -0.374 0.000 2.208 83 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 83 I C 2.371 178.000 176.117 -0.812 0.000 1.097 83 I CA 0.585 61.533 61.300 -0.587 0.000 1.363 83 I CB -0.310 37.306 38.000 -0.640 0.000 1.051 83 I HN 0.238 nan 8.210 nan 0.000 0.413 84 C N 0.496 119.369 119.300 -0.713 0.000 2.413 84 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 84 C C 2.757 177.468 174.990 -0.464 0.000 1.248 84 C CA 0.760 59.310 59.018 -0.780 0.000 1.742 84 C CB -0.968 25.917 27.740 -1.425 0.000 2.017 84 C HN 0.482 nan 8.230 nan 0.000 0.481 85 E N 0.548 120.577 120.200 -0.286 0.000 2.150 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 85 E C 2.180 178.834 176.600 0.090 0.000 0.985 85 E CA 0.907 57.338 56.400 0.053 0.000 0.814 85 E CB -0.340 29.404 29.700 0.074 0.000 0.752 85 E HN 0.642 nan 8.360 nan 0.000 0.466 86 E N -0.021 120.185 120.200 0.011 0.000 2.107 86 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 86 E C 1.956 178.765 176.600 0.349 0.000 0.982 86 E CA 0.406 56.879 56.400 0.122 0.000 0.809 86 E CB -0.236 29.489 29.700 0.042 0.000 0.756 86 E HN 0.221 nan 8.360 nan 0.000 0.459 87 F N 1.171 121.181 119.950 0.099 0.000 2.134 87 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 87 F C 2.434 178.431 175.800 0.328 0.000 1.097 87 F CA 0.713 58.844 58.000 0.218 0.000 1.264 87 F CB -1.336 37.736 39.000 0.120 0.000 1.001 87 F HN -0.024 nan 8.300 nan 0.000 0.479 88 A N 0.052 123.127 122.820 0.424 0.000 1.898 88 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 88 A C 2.359 180.088 177.584 0.241 0.000 1.181 88 A CA 1.133 53.365 52.037 0.326 0.000 0.620 88 A CB -1.056 18.152 19.000 0.347 0.000 0.819 88 A HN 0.345 nan 8.150 nan 0.000 0.442 89 L N -2.293 119.074 121.223 0.239 0.000 2.083 89 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 89 L C 2.481 179.474 176.870 0.206 0.000 1.083 89 L CA 1.618 56.568 54.840 0.184 0.000 0.752 89 L CB -0.448 41.710 42.059 0.165 0.000 0.899 89 L HN 0.786 nan 8.230 nan 0.000 0.433 90 W N 0.745 122.108 121.300 0.104 0.000 2.333 90 W HA -0.276 4.384 4.660 -0.000 0.000 0.316 90 W C 2.292 178.845 176.519 0.057 0.000 1.215 90 W CA 1.632 59.024 57.345 0.078 0.000 1.278 90 W CB -0.464 29.046 29.460 0.084 0.000 1.154 90 W HN 0.061 nan 8.180 nan 0.000 0.486 91 L N 1.833 122.941 121.223 -0.192 0.000 2.079 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 91 L C 2.231 178.937 176.870 -0.273 0.000 1.081 91 L CA 2.157 56.726 54.840 -0.453 0.000 0.752 91 L CB -0.905 41.070 42.059 -0.139 0.000 0.896 91 L HN -0.032 nan 8.230 nan 0.000 0.433 92 K N -0.774 119.565 120.400 -0.102 0.000 2.365 92 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 92 K C 1.959 178.513 176.600 -0.078 0.000 1.045 92 K CA 1.054 57.304 56.287 -0.062 0.000 0.962 92 K CB -0.127 32.375 32.500 0.003 0.000 0.759 92 K HN 0.580 nan 8.250 nan 0.000 0.469 93 S N 0.605 116.243 115.700 -0.105 0.000 2.561 93 S HA 0.000 4.470 4.470 -0.000 0.000 0.225 93 S C 0.092 174.615 174.600 -0.127 0.000 0.977 93 S CA -0.238 57.912 58.200 -0.083 0.000 0.926 93 S CB -0.242 62.939 63.200 -0.031 0.000 0.769 93 S HN 0.224 nan 8.310 nan 0.000 0.533 94 R N 0.653 121.031 120.500 -0.203 0.000 2.855 94 R HA -0.075 4.265 4.340 -0.000 0.000 0.288 94 R C -2.811 173.365 176.300 -0.206 0.000 0.942 94 R CA 0.307 56.288 56.100 -0.199 0.000 0.705 94 R CB -2.203 28.028 30.300 -0.115 0.000 1.791 94 R HN 0.432 nan 8.270 nan 0.000 0.478 95 P HA 0.045 nan 4.420 nan 0.000 0.274 95 P C 0.903 178.152 177.300 -0.085 0.000 1.246 95 P CA -0.610 62.364 63.100 -0.210 0.000 0.795 95 P CB 0.772 32.235 31.700 -0.395 0.000 1.006 96 V N -0.460 119.460 119.914 0.009 0.000 2.407 96 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 96 V C 0.341 176.457 176.094 0.035 0.000 1.055 96 V CA 2.257 64.567 62.300 0.017 0.000 1.049 96 V CB -0.596 31.249 31.823 0.036 0.000 0.662 96 V HN 0.627 nan 8.190 nan 0.000 0.455 97 D N -1.745 118.703 120.400 0.081 0.000 2.934 97 D HA 0.488 5.128 4.640 -0.000 0.000 0.230 97 D C -1.499 174.897 176.300 0.160 0.000 1.204 97 D CA 0.053 54.120 54.000 0.112 0.000 0.873 97 D CB 2.287 43.172 40.800 0.140 0.000 1.645 97 D HN 0.051 nan 8.370 nan 0.000 0.502 98 V N 2.512 122.499 119.914 0.120 0.000 2.733 98 V HA 0.854 4.974 4.120 -0.000 0.000 0.306 98 V C 0.090 176.274 176.094 0.150 0.000 1.084 98 V CA -0.150 62.259 62.300 0.181 0.000 0.905 98 V CB 1.620 33.440 31.823 -0.006 0.000 1.010 98 V HN 0.602 nan 8.190 nan 0.000 0.424 99 G N 4.011 112.916 108.800 0.176 0.000 2.527 99 G HA2 0.159 4.119 3.960 -0.000 0.000 0.248 99 G HA3 0.159 4.119 3.960 -0.000 0.000 0.248 99 G C 0.473 175.438 174.900 0.108 0.000 1.231 99 G CA 0.197 45.379 45.100 0.137 0.000 0.838 99 G HN 0.962 nan 8.290 nan 0.000 0.570 100 N N 0.186 118.935 118.700 0.082 0.000 2.166 100 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 100 N C 2.256 177.783 175.510 0.027 0.000 1.019 100 N CA 1.729 54.809 53.050 0.049 0.000 0.856 100 N CB 0.000 38.509 38.487 0.036 0.000 0.993 100 N HN 0.484 nan 8.380 nan 0.000 0.426 101 T N -0.013 114.547 114.554 0.009 0.000 2.777 101 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 101 T C 2.142 176.825 174.700 -0.029 0.000 1.040 101 T CA 0.801 62.848 62.100 -0.089 0.000 1.141 101 T CB -0.449 68.245 68.868 -0.290 0.000 0.868 101 T HN 0.391 nan 8.240 nan 0.000 0.444 102 C N 1.162 120.512 119.300 0.084 0.000 2.432 102 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 102 C C 2.858 177.932 174.990 0.140 0.000 1.249 102 C CA 0.388 59.488 59.018 0.137 0.000 1.725 102 C CB -0.947 26.891 27.740 0.164 0.000 2.028 102 C HN 0.530 nan 8.230 nan 0.000 0.477 103 R N 1.088 121.658 120.500 0.117 0.000 2.083 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 103 R C 2.490 178.838 176.300 0.079 0.000 1.137 103 R CA 1.817 57.970 56.100 0.089 0.000 0.951 103 R CB -0.449 29.878 30.300 0.046 0.000 0.851 103 R HN 0.541 nan 8.270 nan 0.000 0.434 104 R N -0.421 120.112 120.500 0.055 0.000 2.091 104 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 104 R C 2.169 178.515 176.300 0.076 0.000 1.136 104 R CA 1.914 58.042 56.100 0.046 0.000 0.959 104 R CB -0.606 29.700 30.300 0.011 0.000 0.856 104 R HN 0.396 nan 8.270 nan 0.000 0.437 105 G N 0.712 109.564 108.800 0.087 0.000 2.394 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 105 G C 1.461 176.481 174.900 0.199 0.000 1.165 105 G CA 0.764 45.940 45.100 0.127 0.000 0.784 105 G HN 0.283 nan 8.290 nan 0.000 0.535 106 I N -0.036 120.668 120.570 0.224 0.000 2.252 106 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 106 I C 2.904 179.175 176.117 0.257 0.000 1.102 106 I CA 0.836 62.311 61.300 0.292 0.000 1.385 106 I CB -0.133 38.049 38.000 0.303 0.000 1.064 106 I HN -0.009 nan 8.210 nan 0.000 0.414 107 R N 0.548 121.150 120.500 0.170 0.000 2.105 107 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 107 R C 2.430 178.817 176.300 0.145 0.000 1.135 107 R CA 1.210 57.386 56.100 0.127 0.000 0.967 107 R CB -0.390 29.955 30.300 0.076 0.000 0.861 107 R HN 0.203 nan 8.270 nan 0.000 0.442 108 R N -0.611 119.982 120.500 0.154 0.000 2.080 108 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 108 R C 2.092 178.485 176.300 0.154 0.000 1.137 108 R CA 2.048 58.239 56.100 0.152 0.000 0.943 108 R CB -0.616 29.765 30.300 0.135 0.000 0.846 108 R HN 0.345 nan 8.270 nan 0.000 0.431 109 Y N 0.966 121.317 120.300 0.086 0.000 2.181 109 Y HA -0.192 4.357 4.550 -0.000 0.000 0.288 109 Y C 2.260 178.199 175.900 0.064 0.000 1.146 109 Y CA 2.053 60.194 58.100 0.067 0.000 1.164 109 Y CB -0.364 38.143 38.460 0.078 0.000 0.982 109 Y HN 0.023 nan 8.280 nan 0.000 0.515 110 M N -0.971 118.560 119.600 -0.114 0.000 2.159 110 M HA -0.233 4.246 4.480 -0.000 0.000 0.263 110 M C 2.366 178.600 176.300 -0.110 0.000 1.063 110 M CA 2.075 57.264 55.300 -0.186 0.000 1.110 110 M CB -0.620 31.996 32.600 0.027 0.000 1.374 110 M HN 0.496 nan 8.290 nan 0.000 0.411 111 H N 0.150 119.158 119.070 -0.103 0.000 2.399 111 H HA -0.050 4.505 4.556 -0.000 0.000 0.300 111 H C 1.565 176.846 175.328 -0.078 0.000 1.048 111 H CA 1.565 57.570 56.048 -0.072 0.000 1.370 111 H CB 0.465 30.209 29.762 -0.030 0.000 1.428 111 H HN 0.532 nan 8.280 nan 0.000 0.534 112 E N -0.698 119.352 120.200 -0.250 0.000 2.562 112 E HA 0.159 4.509 4.350 -0.000 0.000 0.214 112 E C 1.127 177.627 176.600 -0.166 0.000 0.979 112 E CA 0.446 56.675 56.400 -0.286 0.000 1.002 112 E CB 0.756 30.335 29.700 -0.202 0.000 1.048 112 E HN 0.473 nan 8.360 nan 0.000 0.488 113 G N 1.839 110.523 108.800 -0.194 0.000 2.155 113 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 113 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 113 G C 0.398 175.342 174.900 0.073 0.000 0.983 113 G CA 0.796 45.797 45.100 -0.167 0.000 0.676 113 G HN 0.540 nan 8.290 nan 0.000 0.528 114 T N -1.478 113.138 114.554 0.104 0.000 2.856 114 T HA 0.552 4.901 4.350 -0.000 0.000 0.292 114 T C 1.352 176.187 174.700 0.224 0.000 0.980 114 T CA 0.609 62.791 62.100 0.136 0.000 1.091 114 T CB 1.645 70.562 68.868 0.081 0.000 0.936 114 T HN 0.818 nan 8.240 nan 0.000 0.503 115 T N -1.273 113.368 114.554 0.145 0.000 3.086 115 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 115 T C 0.593 175.321 174.700 0.047 0.000 1.074 115 T CA -0.259 61.882 62.100 0.069 0.000 0.988 115 T CB 0.099 68.966 68.868 -0.002 0.000 0.988 115 T HN 0.648 nan 8.240 nan 0.000 0.530 116 T N 1.631 116.228 114.554 0.073 0.000 2.886 116 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 116 T C -0.802 173.947 174.700 0.082 0.000 1.012 116 T CA -0.551 61.591 62.100 0.070 0.000 0.982 116 T CB 1.380 70.283 68.868 0.058 0.000 1.018 116 T HN 0.435 nan 8.240 nan 0.000 0.451 117 A N 5.932 128.804 122.820 0.086 0.000 2.354 117 A HA 0.727 5.047 4.320 -0.000 0.000 0.269 117 A C -2.249 175.381 177.584 0.077 0.000 1.109 117 A CA -1.318 50.765 52.037 0.077 0.000 0.800 117 A CB -0.007 19.034 19.000 0.068 0.000 1.045 117 A HN 0.624 nan 8.150 nan 0.000 0.489 118 P HA 0.052 nan 4.420 nan 0.000 0.272 118 P C -0.649 176.707 177.300 0.093 0.000 1.240 118 P CA -0.058 63.092 63.100 0.083 0.000 0.791 118 P CB 0.303 32.042 31.700 0.066 0.000 0.978 119 Y N 1.260 121.582 120.300 0.037 0.000 2.610 119 Y HA 0.175 4.724 4.550 -0.000 0.000 0.332 119 Y C -0.383 175.543 175.900 0.043 0.000 1.201 119 Y CA 1.062 59.183 58.100 0.035 0.000 1.465 119 Y CB 0.298 38.761 38.460 0.006 0.000 1.283 119 Y HN 0.251 nan 8.280 nan 0.000 0.563 120 S N 5.653 120.742 115.700 -1.019 0.000 2.548 120 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 120 S C 0.260 174.371 174.600 -0.815 0.000 1.129 120 S CA -0.922 56.832 58.200 -0.744 0.000 0.931 120 S CB 1.689 64.716 63.200 -0.289 0.000 1.068 120 S HN 0.763 nan 8.310 nan 0.000 0.480 121 E N 1.955 121.897 120.200 -0.430 0.000 2.209 121 E HA -0.116 4.233 4.350 -0.000 0.000 0.196 121 E C 1.656 178.254 176.600 -0.003 0.000 0.993 121 E CA 1.135 57.512 56.400 -0.038 0.000 0.819 121 E CB -0.202 29.524 29.700 0.044 0.000 0.745 121 E HN 0.827 nan 8.360 nan 0.000 0.477 122 G N 0.385 109.132 108.800 -0.089 0.000 3.189 122 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.225 122 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.225 122 G C 0.530 175.374 174.900 -0.093 0.000 1.159 122 G CA -0.215 44.833 45.100 -0.086 0.000 0.763 122 G HN 0.014 nan 8.290 nan 0.000 0.549 123 D N 0.732 121.083 120.400 -0.081 0.000 2.319 123 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 123 D C 1.891 178.224 176.300 0.056 0.000 1.094 123 D CA 0.118 54.098 54.000 -0.034 0.000 0.856 123 D CB 0.504 41.296 40.800 -0.014 0.000 0.915 123 D HN 0.251 nan 8.370 nan 0.000 0.517 124 A N 0.273 122.971 122.820 -0.203 0.000 2.476 124 A HA 0.498 4.818 4.320 -0.000 0.000 0.263 124 A C 1.239 178.877 177.584 0.089 0.000 1.342 124 A CA -0.221 51.681 52.037 -0.226 0.000 0.926 124 A CB -0.363 18.290 19.000 -0.578 0.000 1.019 124 A HN 0.180 nan 8.150 nan 0.000 0.515 125 G N -0.054 108.843 108.800 0.162 0.000 2.588 125 G HA2 0.317 4.277 3.960 -0.000 0.000 0.281 125 G HA3 0.317 4.277 3.960 -0.000 0.000 0.281 125 G C 0.471 175.432 174.900 0.101 0.000 1.236 125 G CA 0.028 45.236 45.100 0.180 0.000 0.969 125 G HN 0.500 nan 8.290 nan 0.000 0.504 126 N N -1.258 117.463 118.700 0.034 0.000 2.230 126 N HA 0.095 4.834 4.740 -0.000 0.000 0.202 126 N C 1.670 177.078 175.510 -0.170 0.000 1.119 126 N CA 0.583 53.588 53.050 -0.075 0.000 0.851 126 N CB 0.329 38.789 38.487 -0.045 0.000 0.990 126 N HN 0.488 nan 8.380 nan 0.000 0.497 127 G N -0.087 108.598 108.800 -0.191 0.000 2.448 127 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 127 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 127 G C 1.411 176.089 174.900 -0.370 0.000 1.127 127 G CA 0.799 45.790 45.100 -0.181 0.000 0.766 127 G HN 0.525 nan 8.290 nan 0.000 0.552 128 A N 0.863 123.234 122.820 -0.749 0.000 1.911 128 A HA 0.541 4.861 4.320 -0.000 0.000 0.212 128 A C 2.740 180.183 177.584 -0.234 0.000 1.189 128 A CA 1.544 53.338 52.037 -0.405 0.000 0.639 128 A CB -0.588 18.182 19.000 -0.383 0.000 0.839 128 A HN 0.606 nan 8.150 nan 0.000 0.449 129 A N 0.866 123.544 122.820 -0.236 0.000 1.940 129 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 129 A C 2.266 179.755 177.584 -0.157 0.000 1.176 129 A CA 1.951 53.889 52.037 -0.166 0.000 0.631 129 A CB -0.817 18.095 19.000 -0.147 0.000 0.814 129 A HN 0.827 nan 8.150 nan 0.000 0.446 130 M N -0.183 119.320 119.600 -0.161 0.000 2.358 130 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 130 M C 1.309 177.518 176.300 -0.152 0.000 1.064 130 M CA 2.124 57.337 55.300 -0.145 0.000 1.093 130 M CB -0.364 32.159 32.600 -0.129 0.000 1.401 130 M HN 0.447 nan 8.290 nan 0.000 0.440 131 R N -1.115 119.293 120.500 -0.152 0.000 2.546 131 R HA 0.322 4.662 4.340 -0.000 0.000 0.320 131 R C 1.102 177.330 176.300 -0.120 0.000 1.021 131 R CA -0.215 55.801 56.100 -0.140 0.000 1.088 131 R CB -0.733 29.488 30.300 -0.132 0.000 1.278 131 R HN 0.277 nan 8.270 nan 0.000 0.557 132 C N 0.648 119.868 119.300 -0.133 0.000 2.432 132 C HA -0.001 4.459 4.460 -0.000 0.000 0.280 132 C C 2.326 177.229 174.990 -0.145 0.000 1.353 132 C CA 0.239 59.186 59.018 -0.119 0.000 1.766 132 C CB -0.783 26.881 27.740 -0.127 0.000 1.924 132 C HN 0.590 nan 8.230 nan 0.000 0.509 133 L N 2.408 123.498 121.223 -0.222 0.000 1.990 133 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 133 L C -0.613 176.105 176.870 -0.254 0.000 1.072 133 L CA 2.533 57.200 54.840 -0.288 0.000 0.755 133 L CB -1.783 39.998 42.059 -0.463 0.000 0.889 133 L HN 0.122 nan 8.230 nan 0.000 0.432 134 P HA -0.150 nan 4.420 nan 0.000 0.216 134 P C 1.478 178.787 177.300 0.015 0.000 1.150 134 P CA 2.006 65.035 63.100 -0.117 0.000 0.837 134 P CB -0.241 31.430 31.700 -0.049 0.000 0.786 135 A N -0.268 122.572 122.820 0.033 0.000 1.969 135 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 135 A C 2.269 179.915 177.584 0.104 0.000 1.169 135 A CA 1.825 53.953 52.037 0.152 0.000 0.635 135 A CB -1.437 17.650 19.000 0.145 0.000 0.810 135 A HN 0.203 nan 8.150 nan 0.000 0.445 136 A N -0.158 122.666 122.820 0.007 0.000 1.897 136 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 136 A C 2.107 179.753 177.584 0.105 0.000 1.181 136 A CA 1.256 53.301 52.037 0.014 0.000 0.620 136 A CB -0.505 18.470 19.000 -0.043 0.000 0.821 136 A HN 0.450 nan 8.150 nan 0.000 0.443 137 L N -0.750 120.486 121.223 0.022 0.000 2.093 137 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 137 L C 2.937 179.814 176.870 0.010 0.000 1.085 137 L CA 1.032 55.873 54.840 0.002 0.000 0.755 137 L CB -0.532 41.526 42.059 -0.001 0.000 0.904 137 L HN 0.416 nan 8.230 nan 0.000 0.435 138 A N -0.229 122.637 122.820 0.075 0.000 2.119 138 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 138 A C 2.014 179.538 177.584 -0.100 0.000 1.153 138 A CA 1.700 53.820 52.037 0.139 0.000 0.692 138 A CB -0.619 18.613 19.000 0.387 0.000 0.799 138 A HN 0.504 nan 8.150 nan 0.000 0.458 139 T N -3.362 111.040 114.554 -0.254 0.000 3.129 139 T HA 0.376 4.725 4.350 -0.000 0.000 0.267 139 T C 1.319 175.710 174.700 -0.515 0.000 1.018 139 T CA -0.078 61.604 62.100 -0.697 0.000 0.903 139 T CB -0.257 68.311 68.868 -0.501 0.000 1.067 139 T HN 0.211 nan 8.240 nan 0.000 0.549 140 L N 0.838 121.813 121.223 -0.414 0.000 2.079 140 L HA 0.087 4.426 4.340 -0.000 0.000 0.210 140 L C 2.699 179.330 176.870 -0.398 0.000 1.081 140 L CA 1.661 56.175 54.840 -0.544 0.000 0.752 140 L CB -0.438 41.396 42.059 -0.375 0.000 0.896 140 L HN 0.558 nan 8.230 nan 0.000 0.433 141 G N -1.985 106.626 108.800 -0.316 0.000 2.986 141 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.213 141 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.213 141 G C 0.114 174.981 174.900 -0.055 0.000 1.156 141 G CA -0.050 44.968 45.100 -0.137 0.000 0.763 141 G HN 0.658 nan 8.290 nan 0.000 0.547 142 H N -2.078 116.914 119.070 -0.131 0.000 2.429 142 H HA 0.460 5.015 4.556 -0.000 0.000 0.231 142 H C -2.364 172.870 175.328 -0.156 0.000 1.416 142 H CA -2.013 53.947 56.048 -0.146 0.000 1.443 142 H CB 1.411 31.063 29.762 -0.183 0.000 1.591 142 H HN -0.071 nan 8.280 nan 0.000 0.507 143 P HA -0.103 nan 4.420 nan 0.000 0.225 143 P C 1.596 178.845 177.300 -0.085 0.000 1.148 143 P CA 1.408 64.496 63.100 -0.019 0.000 0.779 143 P CB 0.230 31.954 31.700 0.041 0.000 0.780 144 A N -0.014 122.763 122.820 -0.072 0.000 2.070 144 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 144 A C 1.757 179.270 177.584 -0.118 0.000 1.159 144 A CA 1.671 53.666 52.037 -0.071 0.000 0.656 144 A CB -1.034 17.943 19.000 -0.038 0.000 0.800 144 A HN 0.086 nan 8.150 nan 0.000 0.453 145 D N -0.833 119.435 120.400 -0.219 0.000 2.347 145 D HA -0.007 4.633 4.640 -0.000 0.000 0.213 145 D C 1.696 177.745 176.300 -0.418 0.000 0.985 145 D CA 0.295 54.031 54.000 -0.441 0.000 0.879 145 D CB -0.082 40.170 40.800 -0.912 0.000 0.919 145 D HN 0.371 nan 8.370 nan 0.000 0.526 146 L N 1.592 122.633 121.223 -0.305 0.000 1.990 146 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 146 L C 1.682 178.473 176.870 -0.132 0.000 1.072 146 L CA 2.021 56.699 54.840 -0.270 0.000 0.755 146 L CB -0.399 41.391 42.059 -0.449 0.000 0.889 146 L HN -0.166 nan 8.230 nan 0.000 0.432 147 E N 0.133 120.272 120.200 -0.102 0.000 2.028 147 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 147 E C -0.448 176.177 176.600 0.041 0.000 0.988 147 E CA 1.490 57.867 56.400 -0.037 0.000 0.799 147 E CB -2.014 27.664 29.700 -0.036 0.000 0.755 147 E HN 0.490 nan 8.360 nan 0.000 0.447 148 P HA -0.152 nan 4.420 nan 0.000 0.217 148 P C 0.731 178.199 177.300 0.280 0.000 1.150 148 P CA 1.220 64.420 63.100 0.167 0.000 0.832 148 P CB -0.082 31.735 31.700 0.195 0.000 0.787 149 W N -0.010 121.280 121.300 -0.017 0.000 2.407 149 W HA -0.047 4.612 4.660 -0.000 0.000 0.305 149 W C 2.525 179.023 176.519 -0.036 0.000 1.196 149 W CA 0.325 57.658 57.345 -0.020 0.000 1.311 149 W CB -1.762 27.693 29.460 -0.009 0.000 1.135 149 W HN -0.246 nan 8.180 nan 0.000 0.514 150 V N 0.475 120.495 119.914 0.176 0.000 2.343 150 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 150 V C 2.254 178.377 176.094 0.049 0.000 1.051 150 V CA 1.600 63.938 62.300 0.063 0.000 1.036 150 V CB -1.012 30.805 31.823 -0.011 0.000 0.654 150 V HN 0.093 nan 8.190 nan 0.000 0.451 151 L N -0.316 120.943 121.223 0.060 0.000 2.056 151 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 151 L C 2.697 179.601 176.870 0.057 0.000 1.078 151 L CA 1.494 56.369 54.840 0.057 0.000 0.749 151 L CB -0.689 41.407 42.059 0.062 0.000 0.901 151 L HN 0.350 nan 8.230 nan 0.000 0.433 152 A N 0.450 123.302 122.820 0.053 0.000 1.883 152 A HA -0.307 4.012 4.320 -0.000 0.000 0.217 152 A C 2.145 179.724 177.584 -0.008 0.000 1.186 152 A CA 2.097 54.143 52.037 0.015 0.000 0.624 152 A CB -0.662 18.327 19.000 -0.019 0.000 0.822 152 A HN 0.585 nan 8.150 nan 0.000 0.444 153 Q N 0.022 119.816 119.800 -0.011 0.000 2.084 153 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 153 Q C 1.863 177.914 176.000 0.085 0.000 0.978 153 Q CA 2.273 58.075 55.803 -0.002 0.000 0.844 153 Q CB -0.936 27.803 28.738 0.002 0.000 0.898 153 Q HN 0.478 nan 8.270 nan 0.000 0.426 154 A N 1.032 123.895 122.820 0.072 0.000 1.898 154 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 154 A C 2.209 179.879 177.584 0.142 0.000 1.181 154 A CA 1.353 53.442 52.037 0.087 0.000 0.620 154 A CB -0.432 18.597 19.000 0.048 0.000 0.819 154 A HN 0.282 nan 8.150 nan 0.000 0.442 155 R N -0.406 120.163 120.500 0.114 0.000 2.237 155 R HA -0.008 4.331 4.340 -0.000 0.000 0.219 155 R C 1.777 178.149 176.300 0.119 0.000 1.080 155 R CA 0.840 57.012 56.100 0.120 0.000 0.995 155 R CB -0.651 29.702 30.300 0.088 0.000 0.875 155 R HN 0.670 nan 8.270 nan 0.000 0.462 156 I N 0.291 120.932 120.570 0.119 0.000 2.248 156 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 156 I C 2.249 178.472 176.117 0.176 0.000 1.107 156 I CA 2.091 63.467 61.300 0.127 0.000 1.373 156 I CB -0.247 37.833 38.000 0.134 0.000 1.055 156 I HN 0.265 nan 8.210 nan 0.000 0.418 157 T N -4.488 110.198 114.554 0.221 0.000 3.028 157 T HA 0.142 4.491 4.350 -0.000 0.000 0.250 157 T C 0.394 175.137 174.700 0.072 0.000 0.979 157 T CA -0.144 62.070 62.100 0.191 0.000 1.004 157 T CB 0.025 69.070 68.868 0.295 0.000 1.120 157 T HN 0.119 nan 8.240 nan 0.000 0.482 158 H N 1.559 120.676 119.070 0.078 0.000 2.646 158 H HA 0.677 5.233 4.556 -0.000 0.000 0.328 158 H C -1.068 174.318 175.328 0.097 0.000 0.998 158 H CA -0.819 55.274 56.048 0.075 0.000 1.225 158 H CB 1.126 30.929 29.762 0.068 0.000 1.457 158 H HN 0.125 nan 8.280 nan 0.000 0.505 159 N N 2.989 121.795 118.700 0.178 0.000 2.696 159 N HA 0.128 4.868 4.740 -0.000 0.000 0.246 159 N C -1.712 173.957 175.510 0.266 0.000 1.057 159 N CA -0.303 52.865 53.050 0.196 0.000 0.867 159 N CB 0.320 38.902 38.487 0.158 0.000 1.141 159 N HN 0.697 nan 8.380 nan 0.000 0.517 160 H N 3.091 122.283 119.070 0.203 0.000 3.087 160 H HA 0.275 4.831 4.556 -0.000 0.000 0.348 160 H C -2.269 173.177 175.328 0.196 0.000 1.092 160 H CA -1.031 55.168 56.048 0.252 0.000 1.285 160 H CB 2.421 32.282 29.762 0.165 0.000 1.875 160 H HN 0.185 nan 8.280 nan 0.000 0.512 161 P HA -0.152 nan 4.420 nan 0.000 0.216 161 P C 1.642 179.025 177.300 0.138 0.000 1.150 161 P CA 0.729 63.909 63.100 0.134 0.000 0.843 161 P CB 0.487 32.223 31.700 0.060 0.000 0.787 162 L N -0.857 120.552 121.223 0.310 0.000 2.093 162 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 162 L C 2.594 179.603 176.870 0.233 0.000 1.085 162 L CA 1.794 56.745 54.840 0.185 0.000 0.755 162 L CB -1.985 40.156 42.059 0.136 0.000 0.904 162 L HN 0.002 nan 8.230 nan 0.000 0.435 163 S N -0.777 115.057 115.700 0.224 0.000 2.368 163 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 163 S C 1.685 176.338 174.600 0.088 0.000 1.029 163 S CA 1.351 59.632 58.200 0.134 0.000 0.988 163 S CB -0.173 63.126 63.200 0.164 0.000 0.838 163 S HN 0.440 nan 8.310 nan 0.000 0.462 164 D N 1.650 122.123 120.400 0.122 0.000 2.104 164 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 164 D C 2.231 178.560 176.300 0.049 0.000 0.994 164 D CA 1.453 55.504 54.000 0.085 0.000 0.830 164 D CB -0.757 40.109 40.800 0.110 0.000 0.959 164 D HN 0.509 nan 8.370 nan 0.000 0.452 165 A N 0.869 123.727 122.820 0.063 0.000 1.930 165 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 165 A C 2.287 179.810 177.584 -0.101 0.000 1.175 165 A CA 2.102 54.165 52.037 0.043 0.000 0.627 165 A CB -0.588 18.494 19.000 0.136 0.000 0.815 165 A HN 0.243 nan 8.150 nan 0.000 0.443 166 A N -1.043 121.688 122.820 -0.148 0.000 1.897 166 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 166 A C 2.291 179.771 177.584 -0.173 0.000 1.181 166 A CA 1.480 53.358 52.037 -0.265 0.000 0.620 166 A CB -1.216 17.664 19.000 -0.200 0.000 0.821 166 A HN 0.572 nan 8.150 nan 0.000 0.443 167 C N -1.008 118.227 119.300 -0.107 0.000 2.413 167 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 167 C C 2.617 177.545 174.990 -0.104 0.000 1.228 167 C CA 1.213 60.172 59.018 -0.098 0.000 1.731 167 C CB -1.568 26.137 27.740 -0.058 0.000 2.042 167 C HN 0.625 nan 8.230 nan 0.000 0.468 168 L N 0.329 121.504 121.223 -0.081 0.000 2.012 168 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 168 L C 2.723 179.524 176.870 -0.116 0.000 1.073 168 L CA 2.055 56.843 54.840 -0.087 0.000 0.748 168 L CB -0.875 41.158 42.059 -0.044 0.000 0.891 168 L HN 0.369 nan 8.230 nan 0.000 0.431 169 T N -0.302 114.181 114.554 -0.118 0.000 2.684 169 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 169 T C 1.913 176.528 174.700 -0.140 0.000 1.036 169 T CA 1.500 63.528 62.100 -0.121 0.000 1.148 169 T CB -0.340 68.429 68.868 -0.164 0.000 0.863 169 T HN 0.168 nan 8.240 nan 0.000 0.436 170 L N 0.635 121.756 121.223 -0.170 0.000 2.012 170 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 170 L C 3.045 179.808 176.870 -0.178 0.000 1.073 170 L CA 1.537 56.267 54.840 -0.184 0.000 0.748 170 L CB -1.078 40.869 42.059 -0.187 0.000 0.891 170 L HN 0.367 nan 8.230 nan 0.000 0.431 171 G N -0.387 108.303 108.800 -0.183 0.000 2.446 171 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 171 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 171 G C 1.745 176.466 174.900 -0.299 0.000 1.168 171 G CA 0.696 45.660 45.100 -0.226 0.000 0.771 171 G HN 0.280 nan 8.290 nan 0.000 0.551 172 R N -0.624 119.707 120.500 -0.281 0.000 2.092 172 R HA 0.125 4.464 4.340 -0.000 0.000 0.231 172 R C 2.760 178.865 176.300 -0.325 0.000 1.119 172 R CA 1.180 57.076 56.100 -0.340 0.000 0.970 172 R CB -0.279 29.879 30.300 -0.236 0.000 0.864 172 R HN 0.361 nan 8.270 nan 0.000 0.440 173 M N -0.135 119.386 119.600 -0.132 0.000 2.086 173 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 173 M C 2.222 178.496 176.300 -0.044 0.000 1.067 173 M CA 1.427 56.720 55.300 -0.013 0.000 1.116 173 M CB -0.126 32.429 32.600 -0.075 0.000 1.348 173 M HN -0.008 nan 8.290 nan 0.000 0.407 174 V N -0.364 119.496 119.914 -0.090 0.000 2.332 174 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 174 V C 2.152 178.259 176.094 0.021 0.000 1.055 174 V CA 1.910 64.180 62.300 -0.050 0.000 1.038 174 V CB -1.124 30.662 31.823 -0.062 0.000 0.651 174 V HN 0.505 nan 8.190 nan 0.000 0.450 175 H N -1.261 117.698 119.070 -0.186 0.000 2.353 175 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 175 H C 2.482 177.722 175.328 -0.145 0.000 1.090 175 H CA 1.665 57.593 56.048 -0.200 0.000 1.327 175 H CB 0.028 29.623 29.762 -0.278 0.000 1.383 175 H HN 0.522 nan 8.280 nan 0.000 0.508 176 H N 0.529 119.640 119.070 0.069 0.000 2.321 176 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 176 H C 2.615 177.945 175.328 0.004 0.000 1.087 176 H CA 0.968 57.032 56.048 0.026 0.000 1.319 176 H CB -0.320 29.459 29.762 0.029 0.000 1.379 176 H HN 0.297 nan 8.280 nan 0.000 0.501 177 L N 0.077 121.372 121.223 0.119 0.000 2.056 177 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 177 L C 2.564 179.440 176.870 0.011 0.000 1.078 177 L CA 0.954 55.823 54.840 0.049 0.000 0.749 177 L CB -0.312 41.754 42.059 0.010 0.000 0.901 177 L HN 0.158 nan 8.230 nan 0.000 0.433 178 I N -0.310 120.252 120.570 -0.014 0.000 2.546 178 I HA -0.107 4.062 4.170 -0.000 0.000 0.255 178 I C 2.309 178.400 176.117 -0.044 0.000 1.163 178 I CA 1.003 62.280 61.300 -0.039 0.000 1.457 178 I CB -0.654 37.304 38.000 -0.070 0.000 1.092 178 I HN 0.263 nan 8.210 nan 0.000 0.434 179 G N 0.326 109.103 108.800 -0.038 0.000 2.848 179 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 179 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 179 G C 1.343 176.245 174.900 0.003 0.000 1.152 179 G CA 0.491 45.575 45.100 -0.027 0.000 0.789 179 G HN 0.538 nan 8.290 nan 0.000 0.531 180 G N -0.281 108.526 108.800 0.012 0.000 2.198 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 180 G C 0.925 175.838 174.900 0.022 0.000 1.042 180 G CA 0.523 45.631 45.100 0.014 0.000 0.791 180 G HN 0.543 nan 8.290 nan 0.000 0.502 181 R N -0.221 120.304 120.500 0.041 0.000 2.290 181 R HA 0.465 4.805 4.340 -0.000 0.000 0.197 181 R C 1.828 178.138 176.300 0.018 0.000 0.913 181 R CA 1.308 57.427 56.100 0.031 0.000 1.040 181 R CB 0.094 30.426 30.300 0.054 0.000 0.992 181 R HN 1.655 nan 8.270 nan 0.000 0.500 182 G N 0.382 109.204 108.800 0.036 0.000 2.796 182 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.226 182 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.226 182 G C 0.473 175.415 174.900 0.069 0.000 1.381 182 G CA 0.028 45.146 45.100 0.030 0.000 0.867 182 G HN 0.241 nan 8.290 nan 0.000 0.552 183 M N -0.282 119.364 119.600 0.076 0.000 2.202 183 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 183 M C 2.516 178.919 176.300 0.171 0.000 1.063 183 M CA 2.463 57.864 55.300 0.169 0.000 1.097 183 M CB -0.249 32.370 32.600 0.032 0.000 1.382 183 M HN 0.591 nan 8.290 nan 0.000 0.413 184 K N 0.341 120.773 120.400 0.054 0.000 2.097 184 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 184 K C 1.743 178.318 176.600 -0.042 0.000 1.049 184 K CA 1.576 57.860 56.287 -0.005 0.000 0.933 184 K CB -0.220 32.263 32.500 -0.029 0.000 0.717 184 K HN 0.472 nan 8.250 nan 0.000 0.442 185 A N 0.417 123.188 122.820 -0.083 0.000 1.969 185 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 185 A C 2.525 179.974 177.584 -0.224 0.000 1.169 185 A CA 1.443 53.310 52.037 -0.282 0.000 0.635 185 A CB -0.745 17.974 19.000 -0.468 0.000 0.810 185 A HN 0.472 nan 8.150 nan 0.000 0.445 186 C N -1.242 118.094 119.300 0.060 0.000 2.435 186 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 186 C C 2.694 177.887 174.990 0.338 0.000 1.321 186 C CA 1.177 60.354 59.018 0.265 0.000 1.752 186 C CB -1.147 26.832 27.740 0.398 0.000 1.959 186 C HN 0.659 nan 8.230 nan 0.000 0.500 187 R N 1.596 122.215 120.500 0.199 0.000 2.115 187 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 187 R C 1.840 178.098 176.300 -0.069 0.000 1.111 187 R CA 1.441 57.447 56.100 -0.157 0.000 0.976 187 R CB -0.548 29.504 30.300 -0.413 0.000 0.870 187 R HN 0.602 nan 8.270 nan 0.000 0.445 188 E N -0.629 119.544 120.200 -0.045 0.000 2.107 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 188 E C 1.585 178.192 176.600 0.012 0.000 0.982 188 E CA 1.027 57.401 56.400 -0.044 0.000 0.809 188 E CB -0.005 29.644 29.700 -0.084 0.000 0.756 188 E HN 0.232 nan 8.360 nan 0.000 0.459 189 E N 0.915 121.149 120.200 0.056 0.000 2.106 189 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 189 E C 1.811 178.475 176.600 0.107 0.000 0.984 189 E CA 1.216 57.683 56.400 0.112 0.000 0.806 189 E CB -0.141 29.675 29.700 0.194 0.000 0.750 189 E HN 0.237 nan 8.360 nan 0.000 0.458 190 A N 0.624 123.537 122.820 0.155 0.000 1.898 190 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 190 A C 1.951 179.654 177.584 0.199 0.000 1.181 190 A CA 1.643 53.803 52.037 0.205 0.000 0.620 190 A CB -0.666 18.560 19.000 0.377 0.000 0.819 190 A HN 0.230 nan 8.150 nan 0.000 0.442 191 N N -0.045 118.730 118.700 0.125 0.000 2.149 191 N HA -0.129 4.610 4.740 -0.000 0.000 0.188 191 N C 1.809 177.384 175.510 0.108 0.000 1.019 191 N CA 1.198 54.299 53.050 0.085 0.000 0.857 191 N CB -0.365 38.124 38.487 0.004 0.000 0.997 191 N HN 0.442 nan 8.380 nan 0.000 0.426 192 R N 0.312 120.864 120.500 0.087 0.000 2.066 192 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 192 R C 2.057 178.448 176.300 0.152 0.000 1.131 192 R CA 0.504 56.663 56.100 0.098 0.000 0.955 192 R CB -1.090 29.249 30.300 0.065 0.000 0.851 192 R HN 0.224 nan 8.270 nan 0.000 0.432 193 L N 1.591 122.890 121.223 0.128 0.000 2.012 193 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 193 L C 2.406 179.435 176.870 0.266 0.000 1.073 193 L CA 1.734 56.651 54.840 0.129 0.000 0.748 193 L CB -0.613 41.423 42.059 -0.038 0.000 0.891 193 L HN 0.085 nan 8.230 nan 0.000 0.431 194 V N -3.385 116.701 119.914 0.287 0.000 2.667 194 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 194 V C 2.563 178.824 176.094 0.279 0.000 1.065 194 V CA 1.841 64.351 62.300 0.349 0.000 1.083 194 V CB -1.290 30.724 31.823 0.320 0.000 0.692 194 V HN 0.673 nan 8.190 nan 0.000 0.468 195 H N -0.189 118.962 119.070 0.135 0.000 2.357 195 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 195 H C 2.400 177.747 175.328 0.032 0.000 1.082 195 H CA 2.230 58.324 56.048 0.077 0.000 1.342 195 H CB 0.138 29.929 29.762 0.049 0.000 1.389 195 H HN 0.468 nan 8.280 nan 0.000 0.511 196 Q N -0.051 119.788 119.800 0.065 0.000 2.046 196 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 196 Q C 0.039 175.809 176.000 -0.383 0.000 0.975 196 Q CA 1.045 56.750 55.803 -0.163 0.000 0.836 196 Q CB 0.243 28.923 28.738 -0.096 0.000 0.896 196 Q HN 0.595 nan 8.270 nan 0.000 0.428 197 H N -0.149 119.045 119.070 0.207 0.000 2.991 197 H HA 0.156 4.712 4.556 -0.000 0.000 0.304 197 H C 0.734 176.194 175.328 0.219 0.000 1.040 197 H CA -0.167 56.015 56.048 0.224 0.000 1.410 197 H CB 0.930 30.915 29.762 0.371 0.000 1.529 197 H HN 0.254 nan 8.280 nan 0.000 0.509 198 R N 1.551 122.165 120.500 0.190 0.000 2.159 198 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 198 R C -0.042 176.354 176.300 0.159 0.000 1.131 198 R CA 1.318 57.513 56.100 0.158 0.000 0.982 198 R CB 0.058 30.392 30.300 0.057 0.000 0.868 198 R HN 0.259 nan 8.270 nan 0.000 0.453 199 D N 0.852 121.293 120.400 0.069 0.000 2.190 199 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 199 D C 1.436 177.708 176.300 -0.048 0.000 0.992 199 D CA 1.156 55.120 54.000 -0.061 0.000 0.854 199 D CB -0.290 40.363 40.800 -0.246 0.000 0.936 199 D HN 0.291 nan 8.370 nan 0.000 0.462 200 F N 0.452 120.510 119.950 0.180 0.000 2.699 200 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 200 F C 1.309 177.307 175.800 0.331 0.000 1.154 200 F CA 0.066 58.187 58.000 0.200 0.000 1.457 200 F CB -0.729 38.382 39.000 0.185 0.000 1.106 200 F HN 0.009 nan 8.300 nan 0.000 0.585 201 H N 1.013 120.280 119.070 0.328 0.000 3.214 201 H HA -0.149 4.407 4.556 -0.000 0.000 0.291 201 H C 0.506 175.987 175.328 0.255 0.000 0.926 201 H CA 0.972 57.144 56.048 0.205 0.000 1.409 201 H CB 0.165 29.975 29.762 0.080 0.000 1.406 201 H HN 0.313 nan 8.280 nan 0.000 0.561 202 F N 2.182 122.159 119.950 0.044 0.000 2.724 202 F HA 0.441 4.968 4.527 -0.000 0.000 0.310 202 F C -0.495 175.378 175.800 0.122 0.000 1.107 202 F CA -0.667 57.422 58.000 0.149 0.000 1.218 202 F CB 0.709 39.821 39.000 0.188 0.000 1.042 202 F HN 0.160 nan 8.300 nan 0.000 0.540 203 E N 3.418 123.467 120.200 -0.253 0.000 2.246 203 E HA 0.347 4.696 4.350 -0.000 0.000 0.266 203 E C -2.662 173.962 176.600 0.039 0.000 0.880 203 E CA -1.842 54.481 56.400 -0.127 0.000 0.762 203 E CB 2.183 31.702 29.700 -0.301 0.000 1.180 203 E HN 0.016 nan 8.360 nan 0.000 0.416 204 P HA 0.077 nan 4.420 nan 0.000 0.272 204 P C -0.513 176.811 177.300 0.039 0.000 1.223 204 P CA -0.365 62.756 63.100 0.034 0.000 0.784 204 P CB 0.477 32.189 31.700 0.019 0.000 0.923 205 Y N 2.387 122.574 120.300 -0.188 0.000 2.402 205 Y HA 0.088 4.638 4.550 -0.000 0.000 0.333 205 Y C 1.212 177.016 175.900 -0.160 0.000 1.076 205 Y CA 0.116 58.047 58.100 -0.282 0.000 1.299 205 Y CB 0.728 38.639 38.460 -0.915 0.000 1.197 205 Y HN 0.199 nan 8.280 nan 0.000 0.517 206 K N 4.318 124.315 120.400 -0.672 0.000 2.374 206 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 206 K C 1.066 177.278 176.600 -0.646 0.000 1.023 206 K CA 0.610 56.601 56.287 -0.493 0.000 1.103 206 K CB 0.075 32.437 32.500 -0.229 0.000 0.848 206 K HN 1.082 nan 8.250 nan 0.000 0.528 207 G N 2.179 110.149 108.800 -1.384 0.000 2.147 207 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 207 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 207 G C -0.245 174.521 174.900 -0.223 0.000 1.005 207 G CA -0.004 44.680 45.100 -0.693 0.000 0.713 207 G HN 0.187 nan 8.290 nan 0.000 0.515 208 Q N 0.248 119.929 119.800 -0.198 0.000 2.278 208 Q HA 0.625 4.964 4.340 -0.000 0.000 0.257 208 Q C 0.667 176.738 176.000 0.118 0.000 0.928 208 Q CA 0.253 56.056 55.803 0.000 0.000 0.932 208 Q CB 1.628 30.370 28.738 0.006 0.000 1.221 208 Q HN 0.807 nan 8.270 nan 0.000 0.434 209 S N -1.078 114.684 115.700 0.103 0.000 3.025 209 S HA 0.139 4.609 4.470 -0.000 0.000 0.251 209 S C 0.418 175.033 174.600 0.026 0.000 0.954 209 S CA -0.463 57.801 58.200 0.107 0.000 1.092 209 S CB 0.062 63.348 63.200 0.143 0.000 1.079 209 S HN 0.477 nan 8.310 nan 0.000 0.543 210 S N 1.256 116.970 115.700 0.023 0.000 2.606 210 S HA 0.648 5.118 4.470 -0.000 0.000 0.257 210 S C 1.523 176.122 174.600 -0.002 0.000 1.327 210 S CA -0.129 58.055 58.200 -0.027 0.000 0.984 210 S CB 0.558 63.765 63.200 0.013 0.000 0.941 210 S HN 0.834 nan 8.310 nan 0.000 0.576 211 A N 0.024 122.822 122.820 -0.036 0.000 2.178 211 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 211 A C 0.759 178.403 177.584 0.100 0.000 1.157 211 A CA 0.577 52.618 52.037 0.007 0.000 0.689 211 A CB -1.029 17.968 19.000 -0.005 0.000 0.787 211 A HN 0.839 nan 8.150 nan 0.000 0.465 212 Y N 0.262 120.543 120.300 -0.032 0.000 2.805 212 Y HA 0.017 4.567 4.550 -0.000 0.000 0.331 212 Y C 1.137 177.033 175.900 -0.005 0.000 1.241 212 Y CA -0.656 57.426 58.100 -0.030 0.000 1.546 212 Y CB 0.109 38.546 38.460 -0.037 0.000 1.248 212 Y HN 0.227 nan 8.280 nan 0.000 0.559 213 I N 5.823 126.362 120.570 -0.050 0.000 2.264 213 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 213 I C 1.763 177.777 176.117 -0.172 0.000 1.111 213 I CA 1.474 62.717 61.300 -0.094 0.000 1.382 213 I CB -0.387 37.621 38.000 0.014 0.000 1.060 213 I HN 0.617 nan 8.210 nan 0.000 0.418 214 V N 0.576 120.021 119.914 -0.781 0.000 2.307 214 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 214 V C 2.206 178.147 176.094 -0.255 0.000 1.045 214 V CA 2.167 64.053 62.300 -0.689 0.000 1.024 214 V CB -0.918 30.191 31.823 -1.190 0.000 0.651 214 V HN 0.361 nan 8.190 nan 0.000 0.449 215 D N 0.019 120.263 120.400 -0.259 0.000 2.123 215 D HA -0.153 4.486 4.640 -0.000 0.000 0.196 215 D C 2.299 178.640 176.300 0.069 0.000 0.992 215 D CA 1.974 55.984 54.000 0.017 0.000 0.833 215 D CB -0.489 40.368 40.800 0.095 0.000 0.954 215 D HN 0.398 nan 8.370 nan 0.000 0.455 216 T N 0.644 115.210 114.554 0.021 0.000 2.737 216 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 216 T C 1.924 176.636 174.700 0.020 0.000 1.038 216 T CA 0.907 63.020 62.100 0.022 0.000 1.144 216 T CB -0.062 68.798 68.868 -0.013 0.000 0.866 216 T HN 0.061 nan 8.240 nan 0.000 0.434 217 M N 1.313 120.938 119.600 0.042 0.000 2.117 217 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 217 M C 2.360 178.664 176.300 0.007 0.000 1.065 217 M CA 1.492 56.797 55.300 0.009 0.000 1.114 217 M CB -1.277 31.364 32.600 0.068 0.000 1.361 217 M HN 0.338 nan 8.290 nan 0.000 0.408 218 Q N -0.775 119.116 119.800 0.152 0.000 2.096 218 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 218 Q C 2.015 178.109 176.000 0.156 0.000 0.982 218 Q CA 2.191 58.137 55.803 0.240 0.000 0.850 218 Q CB -0.314 28.642 28.738 0.363 0.000 0.901 218 Q HN 0.515 nan 8.270 nan 0.000 0.422 219 T N 0.259 114.919 114.554 0.177 0.000 2.737 219 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 219 T C 2.025 176.740 174.700 0.025 0.000 1.038 219 T CA 1.221 63.381 62.100 0.100 0.000 1.144 219 T CB -0.247 68.779 68.868 0.263 0.000 0.866 219 T HN 0.034 nan 8.240 nan 0.000 0.434 220 V N 1.658 121.556 119.914 -0.026 0.000 2.261 220 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 220 V C 2.526 178.495 176.094 -0.209 0.000 1.047 220 V CA 1.576 63.815 62.300 -0.101 0.000 1.015 220 V CB -0.686 31.041 31.823 -0.159 0.000 0.642 220 V HN 0.421 nan 8.190 nan 0.000 0.446 221 L N -0.671 120.345 121.223 -0.345 0.000 2.056 221 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 221 L C 2.615 179.242 176.870 -0.404 0.000 1.078 221 L CA 2.088 56.577 54.840 -0.586 0.000 0.749 221 L CB -0.903 40.585 42.059 -0.952 0.000 0.901 221 L HN 0.481 nan 8.230 nan 0.000 0.433 222 H N -0.363 118.489 119.070 -0.363 0.000 2.289 222 H HA -0.255 4.301 4.556 -0.000 0.000 0.296 222 H C 2.088 177.243 175.328 -0.288 0.000 1.091 222 H CA 2.215 58.137 56.048 -0.208 0.000 1.274 222 H CB -0.303 29.097 29.762 -0.603 0.000 1.364 222 H HN 0.216 nan 8.280 nan 0.000 0.490 223 Y N -1.157 118.927 120.300 -0.360 0.000 2.314 223 Y HA -0.143 4.406 4.550 -0.000 0.000 0.293 223 Y C 2.438 178.199 175.900 -0.231 0.000 1.129 223 Y CA 1.265 59.162 58.100 -0.338 0.000 1.201 223 Y CB -0.886 37.451 38.460 -0.204 0.000 0.999 223 Y HN 0.339 nan 8.280 nan 0.000 0.541 224 Y N -0.459 119.695 120.300 -0.242 0.000 2.145 224 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 224 Y C 1.699 177.432 175.900 -0.279 0.000 1.145 224 Y CA 1.460 59.359 58.100 -0.335 0.000 1.148 224 Y CB -0.838 37.267 38.460 -0.592 0.000 0.981 224 Y HN 0.036 nan 8.280 nan 0.000 0.507 225 F N -0.693 119.121 119.950 -0.228 0.000 2.456 225 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 225 F C 2.287 177.967 175.800 -0.200 0.000 1.104 225 F CA 1.127 58.975 58.000 -0.253 0.000 1.435 225 F CB -0.825 38.156 39.000 -0.032 0.000 1.078 225 F HN 0.071 nan 8.300 nan 0.000 0.546 226 V N -3.012 116.857 119.914 -0.074 0.000 3.647 226 V HA 0.217 4.337 4.120 -0.000 0.000 0.279 226 V C 0.691 176.752 176.094 -0.055 0.000 1.314 226 V CA 0.589 62.835 62.300 -0.090 0.000 1.125 226 V CB -1.194 30.499 31.823 -0.217 0.000 0.907 226 V HN 0.236 nan 8.190 nan 0.000 0.434 227 T N -0.988 113.533 114.554 -0.056 0.000 2.949 227 T HA 0.618 4.967 4.350 -0.000 0.000 0.287 227 T C 0.064 174.764 174.700 0.000 0.000 1.034 227 T CA 0.240 62.328 62.100 -0.020 0.000 1.018 227 T CB 1.882 70.748 68.868 -0.004 0.000 1.135 227 T HN 0.435 nan 8.240 nan 0.000 0.532 228 D N -1.245 119.140 120.400 -0.025 0.000 2.540 228 D HA 0.193 4.833 4.640 -0.000 0.000 0.229 228 D C 0.297 176.356 176.300 -0.401 0.000 1.250 228 D CA -0.186 53.792 54.000 -0.036 0.000 0.817 228 D CB -0.066 40.722 40.800 -0.019 0.000 1.060 228 D HN 0.813 nan 8.370 nan 0.000 0.508 229 T N -4.332 109.944 114.554 -0.463 0.000 2.868 229 T HA 0.359 4.708 4.350 -0.000 0.000 0.306 229 T C 0.300 174.817 174.700 -0.305 0.000 1.224 229 T CA -0.871 60.814 62.100 -0.692 0.000 1.012 229 T CB 1.065 69.747 68.868 -0.310 0.000 1.221 229 T HN -0.166 nan 8.240 nan 0.000 0.499 230 F N 1.603 121.392 119.950 -0.268 0.000 2.069 230 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 230 F C 2.514 178.382 175.800 0.114 0.000 1.113 230 F CA 1.937 59.991 58.000 0.090 0.000 1.214 230 F CB -0.056 39.034 39.000 0.149 0.000 0.978 230 F HN 0.711 nan 8.300 nan 0.000 0.474 231 K N 0.129 120.694 120.400 0.276 0.000 2.009 231 K HA -0.226 4.093 4.320 -0.000 0.000 0.210 231 K C 2.377 179.041 176.600 0.107 0.000 1.049 231 K CA 2.045 58.447 56.287 0.193 0.000 0.929 231 K CB -0.435 32.035 32.500 -0.049 0.000 0.714 231 K HN 0.469 nan 8.250 nan 0.000 0.440 232 S N 0.143 115.847 115.700 0.007 0.000 2.387 232 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 232 S C 2.414 176.993 174.600 -0.034 0.000 1.026 232 S CA 1.105 59.298 58.200 -0.012 0.000 0.972 232 S CB -0.861 62.322 63.200 -0.028 0.000 0.814 232 S HN 0.542 nan 8.310 nan 0.000 0.477 233 C N 1.038 120.307 119.300 -0.052 0.000 2.413 233 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 233 C C 2.529 177.422 174.990 -0.163 0.000 1.228 233 C CA 1.135 60.111 59.018 -0.071 0.000 1.731 233 C CB -1.550 26.169 27.740 -0.035 0.000 2.042 233 C HN 0.616 nan 8.230 nan 0.000 0.468 234 L N 0.806 121.894 121.223 -0.226 0.000 2.056 234 L HA 0.060 4.399 4.340 -0.000 0.000 0.207 234 L C 2.244 179.003 176.870 -0.185 0.000 1.078 234 L CA 1.805 56.481 54.840 -0.273 0.000 0.749 234 L CB -0.855 40.972 42.059 -0.386 0.000 0.901 234 L HN 0.392 nan 8.230 nan 0.000 0.433 235 I N -0.926 119.616 120.570 -0.047 0.000 2.127 235 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 235 I C 2.479 178.508 176.117 -0.147 0.000 1.075 235 I CA 1.454 62.731 61.300 -0.038 0.000 1.334 235 I CB -0.308 37.730 38.000 0.062 0.000 1.040 235 I HN 0.376 nan 8.210 nan 0.000 0.405 236 Q N -0.192 119.480 119.800 -0.213 0.000 2.170 236 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 236 Q C 2.193 177.672 176.000 -0.869 0.000 0.976 236 Q CA 1.947 57.499 55.803 -0.419 0.000 0.858 236 Q CB -0.185 28.368 28.738 -0.309 0.000 0.907 236 Q HN 0.523 nan 8.270 nan 0.000 0.433 237 T N 0.708 114.842 114.554 -0.700 0.000 2.701 237 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 237 T C 2.058 176.575 174.700 -0.305 0.000 1.040 237 T CA 1.656 63.411 62.100 -0.575 0.000 1.147 237 T CB -0.319 68.387 68.868 -0.270 0.000 0.865 237 T HN 0.359 nan 8.240 nan 0.000 0.426 238 V N 0.845 120.632 119.914 -0.212 0.000 2.667 238 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 238 V C 1.770 177.834 176.094 -0.051 0.000 1.065 238 V CA 1.407 63.645 62.300 -0.104 0.000 1.083 238 V CB -0.750 31.032 31.823 -0.068 0.000 0.692 238 V HN 0.391 nan 8.190 nan 0.000 0.468 239 N N 0.613 119.269 118.700 -0.073 0.000 2.515 239 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 239 N C 1.758 177.276 175.510 0.012 0.000 1.109 239 N CA 1.160 54.206 53.050 -0.006 0.000 0.903 239 N CB 0.069 38.557 38.487 0.002 0.000 0.969 239 N HN 0.586 nan 8.380 nan 0.000 0.450 240 Q N 1.044 120.835 119.800 -0.015 0.000 2.297 240 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 240 Q C 0.880 176.928 176.000 0.081 0.000 0.962 240 Q CA 0.772 56.632 55.803 0.095 0.000 0.879 240 Q CB -0.200 28.658 28.738 0.200 0.000 0.947 240 Q HN 0.358 nan 8.270 nan 0.000 0.462 241 G N -1.575 107.246 108.800 0.035 0.000 2.562 241 G HA2 0.022 3.982 3.960 -0.000 0.000 0.250 241 G HA3 0.022 3.982 3.960 -0.000 0.000 0.250 241 G C 0.720 175.618 174.900 -0.002 0.000 1.269 241 G CA 0.183 45.296 45.100 0.021 0.000 0.919 241 G HN 1.282 nan 8.290 nan 0.000 0.574 242 G N -0.487 108.293 108.800 -0.035 0.000 2.527 242 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.268 242 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.268 242 G C 0.293 175.070 174.900 -0.205 0.000 1.175 242 G CA 1.338 46.365 45.100 -0.123 0.000 0.962 242 G HN 2.078 nan 8.290 nan 0.000 0.560 243 D N 1.875 122.156 120.400 -0.199 0.000 2.801 243 D HA 0.597 5.236 4.640 -0.000 0.000 0.232 243 D C 1.684 177.926 176.300 -0.097 0.000 1.128 243 D CA 1.289 55.176 54.000 -0.188 0.000 1.003 243 D CB -0.331 40.375 40.800 -0.156 0.000 1.110 243 D HN 0.848 nan 8.370 nan 0.000 0.477 244 A N 1.794 124.566 122.820 -0.080 0.000 2.019 244 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 244 A C 1.984 179.531 177.584 -0.062 0.000 1.164 244 A CA 1.434 53.435 52.037 -0.059 0.000 0.644 244 A CB -0.272 18.699 19.000 -0.048 0.000 0.805 244 A HN 0.617 nan 8.150 nan 0.000 0.449 245 D N -0.634 119.737 120.400 -0.049 0.000 2.117 245 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 245 D C 1.525 177.793 176.300 -0.054 0.000 0.987 245 D CA 1.985 55.960 54.000 -0.042 0.000 0.829 245 D CB -0.873 39.920 40.800 -0.011 0.000 0.961 245 D HN 0.332 nan 8.370 nan 0.000 0.460 246 T N 0.219 114.740 114.554 -0.056 0.000 2.939 246 T HA -0.074 4.275 4.350 -0.000 0.000 0.254 246 T C 2.191 176.845 174.700 -0.077 0.000 1.041 246 T CA 1.955 64.015 62.100 -0.065 0.000 1.142 246 T CB -0.341 68.491 68.868 -0.060 0.000 0.874 246 T HN 0.470 nan 8.240 nan 0.000 0.452 247 T N 0.641 115.154 114.554 -0.068 0.000 2.746 247 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 247 T C 2.297 176.938 174.700 -0.098 0.000 1.039 247 T CA 1.400 63.460 62.100 -0.068 0.000 1.142 247 T CB -1.092 67.757 68.868 -0.031 0.000 0.866 247 T HN 0.349 nan 8.240 nan 0.000 0.444 248 G N 1.532 110.269 108.800 -0.106 0.000 2.433 248 G HA2 0.026 3.986 3.960 -0.000 0.000 0.216 248 G HA3 0.026 3.986 3.960 -0.000 0.000 0.216 248 G C 1.974 176.795 174.900 -0.131 0.000 1.186 248 G CA 1.054 46.071 45.100 -0.139 0.000 0.779 248 G HN 0.754 nan 8.290 nan 0.000 0.543 249 A N 0.531 123.293 122.820 -0.097 0.000 1.883 249 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 249 A C 2.478 180.006 177.584 -0.093 0.000 1.186 249 A CA 1.478 53.470 52.037 -0.074 0.000 0.624 249 A CB -0.475 18.487 19.000 -0.063 0.000 0.822 249 A HN 0.358 nan 8.150 nan 0.000 0.444 250 L N -1.027 120.124 121.223 -0.119 0.000 2.056 250 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 250 L C 3.108 179.867 176.870 -0.185 0.000 1.078 250 L CA 0.967 55.715 54.840 -0.153 0.000 0.749 250 L CB -0.585 41.379 42.059 -0.159 0.000 0.901 250 L HN 0.452 nan 8.230 nan 0.000 0.433 251 A N 0.380 123.094 122.820 -0.177 0.000 1.902 251 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 251 A C 2.386 179.845 177.584 -0.208 0.000 1.181 251 A CA 1.734 53.655 52.037 -0.195 0.000 0.623 251 A CB -1.176 17.720 19.000 -0.173 0.000 0.818 251 A HN 0.438 nan 8.150 nan 0.000 0.443 252 G N -0.888 107.796 108.800 -0.193 0.000 2.408 252 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 252 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 252 G C 1.623 176.599 174.900 0.127 0.000 1.150 252 G CA 1.095 46.135 45.100 -0.100 0.000 0.776 252 G HN 0.483 nan 8.290 nan 0.000 0.542 253 M N -0.136 119.465 119.600 0.000 0.000 2.065 253 M HA 0.006 4.486 4.480 -0.000 0.000 0.259 253 M C 2.472 178.732 176.300 -0.067 0.000 1.069 253 M CA 1.451 56.733 55.300 -0.030 0.000 1.110 253 M CB -0.184 32.346 32.600 -0.116 0.000 1.328 253 M HN 0.221 nan 8.290 nan 0.000 0.405 254 L N -0.142 120.968 121.223 -0.189 0.000 2.056 254 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 254 L C 2.754 179.541 176.870 -0.139 0.000 1.078 254 L CA 1.117 55.748 54.840 -0.349 0.000 0.749 254 L CB -0.888 40.679 42.059 -0.820 0.000 0.901 254 L HN 0.396 nan 8.230 nan 0.000 0.433 255 A N 0.227 123.072 122.820 0.041 0.000 1.933 255 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 255 A C 2.379 180.243 177.584 0.468 0.000 1.175 255 A CA 1.640 53.867 52.037 0.317 0.000 0.628 255 A CB -1.187 17.951 19.000 0.230 0.000 0.814 255 A HN 0.444 nan 8.150 nan 0.000 0.444 256 G N -0.494 108.589 108.800 0.472 0.000 2.418 256 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 256 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 256 G C 1.689 176.676 174.900 0.145 0.000 1.158 256 G CA 1.291 46.598 45.100 0.345 0.000 0.771 256 G HN 0.796 nan 8.290 nan 0.000 0.545 257 A N -0.052 122.809 122.820 0.067 0.000 2.015 257 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 257 A C 2.472 180.044 177.584 -0.020 0.000 1.163 257 A CA 2.240 54.279 52.037 0.004 0.000 0.646 257 A CB -0.481 18.497 19.000 -0.036 0.000 0.806 257 A HN 0.302 nan 8.150 nan 0.000 0.448 258 T N -1.568 112.948 114.554 -0.063 0.000 2.814 258 T HA -0.009 4.340 4.350 -0.000 0.000 0.254 258 T C 1.397 175.918 174.700 -0.299 0.000 1.037 258 T CA 1.542 63.494 62.100 -0.246 0.000 1.143 258 T CB -0.319 68.294 68.868 -0.426 0.000 0.866 258 T HN 0.583 nan 8.240 nan 0.000 0.431 259 Y N 0.962 121.342 120.300 0.134 0.000 2.458 259 Y HA 0.479 5.029 4.550 -0.000 0.000 0.254 259 Y C 1.498 177.434 175.900 0.060 0.000 1.120 259 Y CA -0.222 57.938 58.100 0.099 0.000 1.282 259 Y CB -0.043 38.494 38.460 0.128 0.000 1.109 259 Y HN 0.372 nan 8.280 nan 0.000 0.526 260 G N 0.041 108.937 108.800 0.159 0.000 2.699 260 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 260 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 260 G C 0.443 175.356 174.900 0.022 0.000 1.301 260 G CA -0.377 44.767 45.100 0.074 0.000 0.816 260 G HN 0.133 nan 8.290 nan 0.000 0.595 261 V N 0.200 120.099 119.914 -0.026 0.000 2.469 261 V HA -0.101 4.019 4.120 -0.000 0.000 0.251 261 V C 2.329 178.363 176.094 -0.099 0.000 1.064 261 V CA 3.072 65.322 62.300 -0.085 0.000 1.066 261 V CB -0.425 31.359 31.823 -0.065 0.000 0.667 261 V HN 0.722 nan 8.190 nan 0.000 0.461 262 D N -0.457 119.914 120.400 -0.048 0.000 2.348 262 D HA -0.091 4.548 4.640 -0.000 0.000 0.216 262 D C 1.588 177.851 176.300 -0.062 0.000 0.970 262 D CA 1.047 55.019 54.000 -0.047 0.000 0.889 262 D CB -0.143 40.648 40.800 -0.015 0.000 0.912 262 D HN 0.531 nan 8.370 nan 0.000 0.524 263 D N -0.516 119.850 120.400 -0.056 0.000 2.348 263 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 263 D C 0.261 176.475 176.300 -0.143 0.000 0.998 263 D CA -0.026 53.946 54.000 -0.047 0.000 0.873 263 D CB 0.324 41.170 40.800 0.076 0.000 0.925 263 D HN 0.142 nan 8.370 nan 0.000 0.524 264 I N 2.060 122.427 120.570 -0.338 0.000 2.452 264 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 264 I C -1.934 174.042 176.117 -0.235 0.000 1.079 264 I CA -1.882 59.117 61.300 -0.502 0.000 1.387 264 I CB 0.726 38.327 38.000 -0.666 0.000 1.404 264 I HN -0.185 nan 8.210 nan 0.000 0.522 265 P HA -0.095 nan 4.420 nan 0.000 0.258 265 P C 0.889 178.069 177.300 -0.200 0.000 1.172 265 P CA 0.449 63.343 63.100 -0.343 0.000 0.762 265 P CB 0.657 31.855 31.700 -0.837 0.000 0.764 266 S N 3.637 119.245 115.700 -0.152 0.000 2.387 266 S HA -0.178 4.291 4.470 -0.000 0.000 0.230 266 S C 2.182 176.753 174.600 -0.048 0.000 1.035 266 S CA 2.041 60.192 58.200 -0.083 0.000 1.014 266 S CB -1.094 62.062 63.200 -0.074 0.000 0.836 266 S HN 0.574 nan 8.310 nan 0.000 0.466 267 G N 0.220 108.965 108.800 -0.092 0.000 2.446 267 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 267 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 267 G C 1.214 176.180 174.900 0.112 0.000 1.168 267 G CA 0.978 46.060 45.100 -0.031 0.000 0.771 267 G HN 0.567 nan 8.290 nan 0.000 0.551 268 W N 0.846 122.135 121.300 -0.018 0.000 2.355 268 W HA 0.093 4.753 4.660 -0.000 0.000 0.309 268 W C 2.623 179.134 176.519 -0.013 0.000 1.206 268 W CA 0.292 57.632 57.345 -0.007 0.000 1.284 268 W CB -1.319 28.153 29.460 0.020 0.000 1.145 268 W HN 0.145 nan 8.180 nan 0.000 0.502 269 L N 0.771 122.116 121.223 0.204 0.000 2.042 269 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 269 L C 2.505 179.412 176.870 0.062 0.000 1.076 269 L CA 2.049 56.944 54.840 0.091 0.000 0.749 269 L CB -1.180 40.895 42.059 0.026 0.000 0.893 269 L HN -0.022 nan 8.230 nan 0.000 0.432 270 S N -1.333 114.401 115.700 0.057 0.000 2.481 270 S HA -0.066 4.403 4.470 -0.000 0.000 0.231 270 S C 1.783 176.410 174.600 0.046 0.000 0.996 270 S CA 0.424 58.647 58.200 0.038 0.000 0.942 270 S CB -0.142 63.073 63.200 0.024 0.000 0.768 270 S HN 0.293 nan 8.310 nan 0.000 0.520 271 K N 1.060 121.503 120.400 0.071 0.000 2.365 271 K HA 0.290 4.610 4.320 -0.000 0.000 0.197 271 K C 0.649 177.276 176.600 0.044 0.000 1.042 271 K CA -0.067 56.258 56.287 0.063 0.000 0.987 271 K CB -0.504 32.048 32.500 0.087 0.000 0.779 271 K HN 0.446 nan 8.250 nan 0.000 0.484 272 L N 2.435 123.683 121.223 0.042 0.000 2.514 272 L HA -0.071 4.269 4.340 -0.000 0.000 0.280 272 L C 0.502 177.381 176.870 0.015 0.000 1.223 272 L CA -0.196 54.658 54.840 0.023 0.000 0.864 272 L CB 0.013 42.082 42.059 0.016 0.000 1.118 272 L HN 0.133 nan 8.230 nan 0.000 0.494 273 D N 2.369 122.776 120.400 0.011 0.000 2.533 273 D HA -0.068 4.571 4.640 -0.000 0.000 0.236 273 D C 1.057 177.356 176.300 -0.001 0.000 1.137 273 D CA 0.338 54.342 54.000 0.007 0.000 0.867 273 D CB 0.831 41.637 40.800 0.009 0.000 1.170 273 D HN 0.363 nan 8.370 nan 0.000 0.474 274 M N 2.575 122.175 119.600 -0.000 0.000 2.213 274 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 274 M C 1.745 178.037 176.300 -0.013 0.000 1.062 274 M CA 1.410 56.706 55.300 -0.005 0.000 1.105 274 M CB -0.055 32.544 32.600 -0.002 0.000 1.385 274 M HN 0.309 nan 8.290 nan 0.000 0.417 275 K N -0.295 120.100 120.400 -0.009 0.000 2.155 275 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 275 K C 1.789 178.373 176.600 -0.027 0.000 1.052 275 K CA 0.832 57.111 56.287 -0.013 0.000 0.948 275 K CB -0.309 32.190 32.500 -0.002 0.000 0.728 275 K HN 0.104 nan 8.250 nan 0.000 0.448 276 V N 1.102 121.000 119.914 -0.027 0.000 2.307 276 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 276 V C 2.273 178.314 176.094 -0.089 0.000 1.045 276 V CA 1.961 64.231 62.300 -0.049 0.000 1.024 276 V CB -0.310 31.495 31.823 -0.029 0.000 0.651 276 V HN 0.396 nan 8.190 nan 0.000 0.449 277 E N 0.303 120.463 120.200 -0.066 0.000 2.051 277 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 277 E C 2.433 178.981 176.600 -0.087 0.000 0.991 277 E CA 1.639 57.993 56.400 -0.077 0.000 0.799 277 E CB -0.164 29.511 29.700 -0.041 0.000 0.748 277 E HN 0.462 nan 8.360 nan 0.000 0.449 278 R N 0.335 120.798 120.500 -0.061 0.000 2.091 278 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 278 R C 2.264 178.521 176.300 -0.073 0.000 1.136 278 R CA 1.654 57.724 56.100 -0.051 0.000 0.959 278 R CB -0.078 30.204 30.300 -0.030 0.000 0.856 278 R HN 0.132 nan 8.270 nan 0.000 0.437 279 E N 0.739 120.884 120.200 -0.091 0.000 2.051 279 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 279 E C 2.030 178.507 176.600 -0.206 0.000 0.991 279 E CA 1.334 57.666 56.400 -0.112 0.000 0.799 279 E CB -0.201 29.440 29.700 -0.099 0.000 0.748 279 E HN 0.437 nan 8.360 nan 0.000 0.449 280 I N 0.600 120.976 120.570 -0.324 0.000 2.127 280 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 280 I C 2.590 178.508 176.117 -0.331 0.000 1.075 280 I CA 1.340 62.288 61.300 -0.588 0.000 1.334 280 I CB -0.236 37.398 38.000 -0.611 0.000 1.040 280 I HN 0.035 nan 8.210 nan 0.000 0.405 281 R N 0.040 120.436 120.500 -0.174 0.000 2.081 281 R HA -0.178 4.161 4.340 -0.000 0.000 0.235 281 R C 2.462 178.751 176.300 -0.018 0.000 1.131 281 R CA 1.247 57.307 56.100 -0.066 0.000 0.960 281 R CB -0.431 29.854 30.300 -0.025 0.000 0.856 281 R HN 0.348 nan 8.270 nan 0.000 0.436 282 R N 1.173 121.652 120.500 -0.035 0.000 2.075 282 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 282 R C 2.093 178.400 176.300 0.011 0.000 1.126 282 R CA 1.571 57.669 56.100 -0.004 0.000 0.963 282 R CB 0.016 30.309 30.300 -0.013 0.000 0.858 282 R HN 0.341 nan 8.270 nan 0.000 0.435 283 Q N -0.226 119.563 119.800 -0.019 0.000 2.119 283 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 283 Q C 2.195 178.262 176.000 0.111 0.000 0.972 283 Q CA 1.488 57.317 55.803 0.044 0.000 0.847 283 Q CB 0.077 28.838 28.738 0.039 0.000 0.903 283 Q HN 0.202 nan 8.270 nan 0.000 0.433 284 V N 1.839 121.807 119.914 0.089 0.000 2.287 284 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 284 V C 1.718 177.882 176.094 0.116 0.000 1.053 284 V CA 2.096 64.468 62.300 0.121 0.000 1.027 284 V CB -0.499 31.344 31.823 0.033 0.000 0.646 284 V HN 0.356 nan 8.190 nan 0.000 0.447 285 D N 0.178 120.652 120.400 0.124 0.000 2.117 285 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 285 D C 2.194 178.553 176.300 0.098 0.000 0.987 285 D CA 1.701 55.781 54.000 0.134 0.000 0.829 285 D CB -0.243 40.625 40.800 0.114 0.000 0.961 285 D HN 0.470 nan 8.370 nan 0.000 0.460 286 A N 0.622 123.493 122.820 0.085 0.000 1.930 286 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 286 A C 2.105 179.747 177.584 0.097 0.000 1.175 286 A CA 0.789 52.874 52.037 0.080 0.000 0.627 286 A CB -0.413 18.628 19.000 0.069 0.000 0.815 286 A HN 0.104 nan 8.150 nan 0.000 0.443 287 L N -0.314 120.976 121.223 0.113 0.000 2.093 287 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 287 L C 2.394 179.324 176.870 0.100 0.000 1.085 287 L CA 1.288 56.202 54.840 0.122 0.000 0.755 287 L CB -1.094 41.046 42.059 0.134 0.000 0.904 287 L HN 0.355 nan 8.230 nan 0.000 0.435 288 L N -1.225 120.052 121.223 0.090 0.000 2.141 288 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 288 L C 2.599 179.510 176.870 0.068 0.000 1.094 288 L CA 0.909 55.792 54.840 0.071 0.000 0.763 288 L CB -0.694 41.420 42.059 0.093 0.000 0.908 288 L HN 0.233 nan 8.230 nan 0.000 0.437 289 A N 0.204 123.070 122.820 0.078 0.000 1.855 289 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 289 A C 2.297 179.933 177.584 0.088 0.000 1.191 289 A CA 1.304 53.383 52.037 0.070 0.000 0.613 289 A CB -0.745 18.293 19.000 0.063 0.000 0.829 289 A HN 0.352 nan 8.150 nan 0.000 0.442 290 L N -0.514 120.777 121.223 0.114 0.000 2.043 290 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 290 L C 2.831 179.833 176.870 0.220 0.000 1.075 290 L CA 1.510 56.453 54.840 0.171 0.000 0.752 290 L CB -0.349 41.835 42.059 0.209 0.000 0.891 290 L HN 0.432 nan 8.230 nan 0.000 0.432 291 A N -0.822 122.078 122.820 0.133 0.000 2.024 291 A HA -0.052 4.267 4.320 -0.000 0.000 0.220 291 A C 1.766 179.397 177.584 0.079 0.000 1.164 291 A CA 1.477 53.540 52.037 0.045 0.000 0.643 291 A CB -0.732 18.242 19.000 -0.042 0.000 0.806 291 A HN 0.760 nan 8.150 nan 0.000 0.451 292 G N -2.543 106.305 108.800 0.080 0.000 2.163 292 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.213 292 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.213 292 G C 0.080 174.997 174.900 0.028 0.000 0.991 292 G CA 0.233 45.368 45.100 0.058 0.000 0.653 292 G HN 0.493 nan 8.290 nan 0.000 0.518 293 L N 0.000 121.236 121.223 0.021 0.000 2.949 293 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 293 L CA 0.000 54.847 54.840 0.011 0.000 0.813 293 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502