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 3bdm_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.061 176.000 0.102 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 -9 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 -8 F N 3.029 122.961 119.950 -0.029 0.000 2.472 -8 F HA 0.334 4.861 4.527 0.000 0.000 0.364 -8 F C 0.002 175.773 175.800 -0.048 0.000 1.090 -8 F CA -0.042 57.937 58.000 -0.035 0.000 1.188 -8 F CB 0.274 39.251 39.000 -0.038 0.000 1.105 -8 F HN 0.476 nan 8.300 nan 0.000 0.536 -7 N N 8.384 126.655 118.700 -0.716 0.000 2.501 -7 N HA 0.293 5.033 4.740 0.000 0.000 0.245 -7 N C -1.792 173.024 175.510 -1.157 0.000 0.974 -7 N CA -1.849 50.789 53.050 -0.687 0.000 0.941 -7 N CB 1.264 39.550 38.487 -0.335 0.000 1.122 -7 N HN 0.397 nan 8.380 nan 0.000 0.507 -6 P HA -0.093 nan 4.420 nan 0.000 0.230 -6 P C -0.651 176.202 177.300 -0.745 0.000 1.158 -6 P CA 0.880 63.462 63.100 -0.864 0.000 0.769 -6 P CB 0.129 31.500 31.700 -0.548 0.000 0.807 -5 Y N -0.287 119.614 120.300 -0.665 0.000 2.496 -5 Y HA 0.646 5.196 4.550 0.000 0.000 0.331 -5 Y C 1.253 176.544 175.900 -1.015 0.000 1.140 -5 Y CA -0.573 56.872 58.100 -1.091 0.000 1.166 -5 Y CB 1.997 39.796 38.460 -1.102 0.000 1.249 -5 Y HN -0.128 nan 8.280 nan 0.000 0.479 -4 G N 0.122 108.197 108.800 -1.208 0.000 2.727 -4 G HA2 0.436 4.396 3.960 0.000 0.000 0.289 -4 G HA3 0.436 4.396 3.960 0.000 0.000 0.289 -4 G C -2.274 172.544 174.900 -0.137 0.000 1.418 -4 G CA -0.617 44.210 45.100 -0.456 0.000 0.818 -4 G HN 0.418 nan 8.290 nan 0.000 0.486 -3 D N -1.215 119.226 120.400 0.069 0.000 2.696 -3 D HA 0.356 4.996 4.640 0.000 0.000 0.251 -3 D C -0.487 175.910 176.300 0.162 0.000 1.188 -3 D CA -0.645 53.445 54.000 0.150 0.000 0.876 -3 D CB 1.554 42.410 40.800 0.093 0.000 1.334 -3 D HN 0.181 nan 8.370 nan 0.000 0.540 -2 N N 1.969 120.784 118.700 0.192 0.000 2.275 -2 N HA 0.449 5.189 4.740 0.000 0.000 0.236 -2 N C 0.569 176.141 175.510 0.103 0.000 1.154 -2 N CA 0.013 53.149 53.050 0.142 0.000 0.866 -2 N CB 1.212 39.787 38.487 0.146 0.000 1.093 -2 N HN 0.652 nan 8.380 nan 0.000 0.515 2 T N 0.580 115.171 114.554 0.061 0.000 0.568 2 T HA -0.011 4.339 4.350 0.000 0.000 0.773 2 T C -0.787 174.021 174.700 0.179 0.000 0.993 2 T CA -0.090 62.036 62.100 0.044 0.000 4.068 2 T CB -0.404 68.416 68.868 -0.080 0.000 2.300 2 T HN 0.443 nan 8.240 nan 0.000 0.398 3 I N 0.458 121.107 120.570 0.131 0.000 2.846 3 I HA 0.980 5.150 4.170 0.000 0.000 0.307 3 I C -1.157 175.065 176.117 0.174 0.000 1.053 3 I CA -1.455 59.960 61.300 0.191 0.000 1.050 3 I CB 2.055 40.117 38.000 0.104 0.000 1.239 3 I HN 0.631 nan 8.210 nan 0.000 0.439 4 L N 3.245 124.607 121.223 0.231 0.000 2.455 4 L HA 0.911 5.251 4.340 0.000 0.000 0.264 4 L C -0.839 176.107 176.870 0.126 0.000 0.968 4 L CA 0.079 55.022 54.840 0.171 0.000 0.827 4 L CB 2.055 44.278 42.059 0.273 0.000 1.317 4 L HN 0.895 nan 8.230 nan 0.000 0.407 5 G N 5.436 114.278 108.800 0.072 0.000 2.683 5 G HA2 0.690 4.650 3.960 0.000 0.000 0.299 5 G HA3 0.690 4.650 3.960 0.000 0.000 0.299 5 G C -1.427 173.481 174.900 0.014 0.000 1.432 5 G CA -0.377 44.751 45.100 0.047 0.000 0.978 5 G HN 0.601 nan 8.290 nan 0.000 0.513 6 I N 1.422 121.994 120.570 0.005 0.000 2.545 6 I HA 0.598 4.768 4.170 0.000 0.000 0.292 6 I C 0.190 176.238 176.117 -0.114 0.000 1.040 6 I CA -1.068 60.213 61.300 -0.032 0.000 1.068 6 I CB 2.459 40.461 38.000 0.003 0.000 1.251 6 I HN 0.555 nan 8.210 nan 0.000 0.424 7 A N 4.384 127.109 122.820 -0.158 0.000 2.271 7 A HA 0.790 5.110 4.320 0.000 0.000 0.317 7 A C 0.173 177.477 177.584 -0.466 0.000 1.245 7 A CA -0.373 51.481 52.037 -0.305 0.000 0.857 7 A CB 0.841 19.699 19.000 -0.237 0.000 1.175 7 A HN 0.846 nan 8.150 nan 0.000 0.512 8 G N 0.453 108.678 108.800 -0.959 0.000 2.525 8 G HA2 0.455 4.415 3.960 0.000 0.000 0.287 8 G HA3 0.455 4.415 3.960 0.000 0.000 0.287 8 G C -0.115 174.425 174.900 -0.601 0.000 1.350 8 G CA -0.532 43.953 45.100 -1.025 0.000 1.039 8 G HN 0.813 nan 8.290 nan 0.000 0.513 9 E N 0.097 120.147 120.200 -0.250 0.000 2.324 9 E HA 0.365 4.715 4.350 0.000 0.000 0.271 9 E C 1.147 177.724 176.600 -0.039 0.000 1.028 9 E CA 0.226 56.524 56.400 -0.171 0.000 0.890 9 E CB -0.033 29.658 29.700 -0.015 0.000 1.004 9 E HN 0.824 nan 8.360 nan 0.000 0.431 10 G N 3.763 112.576 108.800 0.021 0.000 3.603 10 G HA2 -0.283 3.677 3.960 0.000 0.000 0.442 10 G HA3 -0.283 3.677 3.960 0.000 0.000 0.442 10 G C -0.049 174.860 174.900 0.014 0.000 1.051 10 G CA 0.418 45.533 45.100 0.025 0.000 1.221 10 G HN 0.620 nan 8.290 nan 0.000 0.467 11 F N 0.086 120.031 119.950 -0.008 0.000 2.364 11 F HA 0.872 5.399 4.527 0.000 0.000 0.316 11 F C 0.322 176.128 175.800 0.011 0.000 1.133 11 F CA -0.636 57.371 58.000 0.012 0.000 1.051 11 F CB 1.339 40.355 39.000 0.025 0.000 1.342 11 F HN 1.074 nan 8.300 nan 0.000 0.507 12 A N 0.209 122.981 122.820 -0.080 0.000 2.604 12 A HA 0.625 4.945 4.320 0.000 0.000 0.295 12 A C -0.363 177.259 177.584 0.063 0.000 1.067 12 A CA -0.071 51.861 52.037 -0.174 0.000 0.683 12 A CB 1.225 20.172 19.000 -0.088 0.000 1.281 12 A HN 1.589 nan 8.150 nan 0.000 0.407 13 V N -1.001 118.939 119.914 0.042 0.000 3.177 13 V HA 0.264 4.384 4.120 0.000 0.000 0.220 13 V C 1.813 177.950 176.094 0.072 0.000 1.395 13 V CA 1.251 63.616 62.300 0.109 0.000 1.317 13 V CB -1.170 30.754 31.823 0.169 0.000 1.148 13 V HN 1.064 nan 8.190 nan 0.000 0.499 14 K N 1.992 122.336 120.400 -0.093 0.000 2.804 14 K HA -0.312 4.008 4.320 0.000 0.000 0.201 14 K C 0.696 177.326 176.600 0.050 0.000 0.908 14 K CA 2.875 59.153 56.287 -0.015 0.000 0.855 14 K CB -0.576 31.868 32.500 -0.094 0.000 1.395 14 K HN 1.951 nan 8.250 nan 0.000 0.537 15 A N -3.019 119.832 122.820 0.052 0.000 2.436 15 A HA 0.402 4.722 4.320 0.000 0.000 0.685 15 A C -0.158 177.419 177.584 -0.013 0.000 0.144 15 A CA -0.191 51.831 52.037 -0.025 0.000 0.042 15 A CB -1.109 17.836 19.000 -0.092 0.000 3.965 15 A HN 0.906 nan 8.150 nan 0.000 0.547 16 G N 0.261 108.957 108.800 -0.173 0.000 2.667 16 G HA2 0.711 4.671 3.960 0.000 0.000 0.294 16 G HA3 0.711 4.671 3.960 0.000 0.000 0.294 16 G C -1.123 173.667 174.900 -0.182 0.000 1.467 16 G CA 0.386 45.450 45.100 -0.060 0.000 0.852 16 G HN 1.743 nan 8.290 nan 0.000 0.521 17 D N -0.863 119.548 120.400 0.019 0.000 2.371 17 D HA 0.396 5.036 4.640 0.000 0.000 0.242 17 D C 1.026 177.338 176.300 0.021 0.000 1.218 17 D CA 0.067 54.082 54.000 0.025 0.000 0.945 17 D CB 1.002 41.912 40.800 0.183 0.000 1.137 17 D HN 0.532 nan 8.370 nan 0.000 0.464 18 T N -3.316 111.275 114.554 0.061 0.000 3.308 18 T HA 0.209 4.559 4.350 0.000 0.000 0.270 18 T C 0.376 175.091 174.700 0.025 0.000 0.992 18 T CA -0.856 61.243 62.100 -0.002 0.000 0.931 18 T CB -0.271 68.613 68.868 0.027 0.000 1.142 18 T HN 0.487 nan 8.240 nan 0.000 0.525 19 R N 1.495 122.027 120.500 0.053 0.000 2.407 19 R HA 0.471 4.811 4.340 0.000 0.000 0.303 19 R C -1.063 175.266 176.300 0.048 0.000 0.981 19 R CA -0.637 55.502 56.100 0.065 0.000 0.905 19 R CB 0.712 31.064 30.300 0.086 0.000 1.099 19 R HN 0.227 nan 8.270 nan 0.000 0.459 20 N N 4.997 123.727 118.700 0.049 0.000 2.399 20 N HA 0.289 5.029 4.740 0.000 0.000 0.280 20 N C -1.166 174.382 175.510 0.064 0.000 1.008 20 N CA -0.501 52.579 53.050 0.051 0.000 0.894 20 N CB 1.244 39.753 38.487 0.038 0.000 1.273 20 N HN 0.594 nan 8.380 nan 0.000 0.486 21 I N -0.252 120.359 120.570 0.069 0.000 3.206 21 I HA 0.688 4.858 4.170 0.000 0.000 0.313 21 I C -0.585 175.576 176.117 0.073 0.000 1.103 21 I CA -0.504 60.836 61.300 0.068 0.000 0.985 21 I CB 2.117 40.151 38.000 0.057 0.000 1.240 21 I HN 0.238 nan 8.210 nan 0.000 0.464 22 T N 2.620 117.214 114.554 0.067 0.000 3.186 22 T HA 0.391 4.741 4.350 0.000 0.000 0.320 22 T C -0.789 173.944 174.700 0.055 0.000 0.955 22 T CA -0.143 61.998 62.100 0.069 0.000 1.030 22 T CB 0.287 69.205 68.868 0.083 0.000 1.013 22 T HN 0.904 nan 8.240 nan 0.000 0.454 23 D N 1.451 121.861 120.400 0.016 0.000 4.100 23 D HA -0.223 4.417 4.640 0.000 0.000 0.138 23 D C 0.384 176.619 176.300 -0.108 0.000 0.819 23 D CA 1.615 55.601 54.000 -0.023 0.000 1.117 23 D CB -0.737 40.124 40.800 0.103 0.000 0.537 23 D HN 0.674 nan 8.370 nan 0.000 0.539 24 Y N 0.701 121.026 120.300 0.041 0.000 2.485 24 Y HA 0.391 4.941 4.550 0.000 0.000 0.260 24 Y C 0.885 176.810 175.900 0.042 0.000 1.173 24 Y CA 0.189 58.312 58.100 0.038 0.000 1.252 24 Y CB 0.816 39.292 38.460 0.028 0.000 1.123 24 Y HN -0.090 nan 8.280 nan 0.000 0.524 25 S N 0.377 116.171 115.700 0.157 0.000 2.608 25 S HA 0.546 5.016 4.470 0.000 0.000 0.291 25 S C -0.381 174.274 174.600 0.091 0.000 1.146 25 S CA -0.576 57.694 58.200 0.117 0.000 1.043 25 S CB 1.043 64.303 63.200 0.100 0.000 1.037 25 S HN 0.053 nan 8.310 nan 0.000 0.520 26 I N 3.208 123.829 120.570 0.084 0.000 2.339 26 I HA 0.266 4.436 4.170 0.000 0.000 0.290 26 I C 0.656 176.816 176.117 0.072 0.000 0.994 26 I CA -0.487 60.860 61.300 0.077 0.000 1.191 26 I CB 1.246 39.293 38.000 0.078 0.000 1.343 26 I HN 0.608 nan 8.210 nan 0.000 0.458 27 N N 3.061 121.803 118.700 0.069 0.000 2.290 27 N HA -0.023 4.717 4.740 0.000 0.000 0.179 27 N C 0.390 175.937 175.510 0.062 0.000 1.016 27 N CA 0.597 53.686 53.050 0.064 0.000 0.871 27 N CB 0.412 38.937 38.487 0.064 0.000 0.987 27 N HN 0.559 nan 8.380 nan 0.000 0.431 28 S N -0.979 114.760 115.700 0.064 0.000 2.542 28 S HA 0.345 4.815 4.470 0.000 0.000 0.276 28 S C -0.091 174.560 174.600 0.084 0.000 1.148 28 S CA -0.702 57.540 58.200 0.070 0.000 0.886 28 S CB 1.285 64.518 63.200 0.055 0.000 1.109 28 S HN 0.024 nan 8.310 nan 0.000 0.458 29 R N 1.479 122.048 120.500 0.114 0.000 2.276 29 R HA 0.145 4.485 4.340 0.000 0.000 0.196 29 R C -0.596 175.837 176.300 0.222 0.000 0.961 29 R CA 0.556 56.745 56.100 0.148 0.000 1.024 29 R CB 0.200 30.588 30.300 0.146 0.000 0.940 29 R HN 0.587 nan 8.270 nan 0.000 0.480 30 Y N 0.692 121.024 120.300 0.053 0.000 2.400 30 Y HA 0.250 4.800 4.550 0.000 0.000 0.335 30 Y C -1.522 174.387 175.900 0.014 0.000 1.066 30 Y CA -1.254 56.864 58.100 0.031 0.000 1.285 30 Y CB 1.202 39.651 38.460 -0.018 0.000 1.103 30 Y HN -0.183 nan 8.280 nan 0.000 0.490 31 E N 7.519 127.430 120.200 -0.482 0.000 2.761 31 E HA 0.460 4.810 4.350 0.000 0.000 0.266 31 E C -2.921 173.423 176.600 -0.426 0.000 1.097 31 E CA -2.293 53.893 56.400 -0.358 0.000 0.773 31 E CB 1.040 30.669 29.700 -0.119 0.000 1.453 31 E HN 0.304 nan 8.360 nan 0.000 0.388 32 P HA -0.077 nan 4.420 nan 0.000 0.265 32 P C -0.240 176.816 177.300 -0.407 0.000 1.167 32 P CA 0.465 63.283 63.100 -0.471 0.000 0.760 32 P CB 0.706 32.215 31.700 -0.319 0.000 0.783 33 K N 1.340 121.435 120.400 -0.507 0.000 2.502 33 K HA 0.170 4.490 4.320 0.000 0.000 0.211 33 K C -0.495 175.681 176.600 -0.707 0.000 1.259 33 K CA 0.142 56.146 56.287 -0.471 0.000 0.983 33 K CB 0.832 33.214 32.500 -0.197 0.000 1.054 33 K HN 0.167 nan 8.250 nan 0.000 0.572 34 V N 2.857 122.332 119.914 -0.733 0.000 2.398 34 V HA 0.450 4.570 4.120 0.000 0.000 0.286 34 V C -0.896 174.793 176.094 -0.676 0.000 1.026 34 V CA -0.631 61.360 62.300 -0.515 0.000 0.868 34 V CB 0.864 32.556 31.823 -0.218 0.000 0.982 34 V HN 0.025 nan 8.190 nan 0.000 0.443 35 F N 1.634 121.592 119.950 0.013 0.000 2.561 35 F HA 0.497 5.024 4.527 0.000 0.000 0.321 35 F C 0.099 175.922 175.800 0.038 0.000 1.065 35 F CA -1.195 56.817 58.000 0.019 0.000 0.934 35 F CB 1.437 40.444 39.000 0.011 0.000 1.215 35 F HN 0.390 nan 8.300 nan 0.000 0.471 36 D N 0.823 121.371 120.400 0.247 0.000 2.380 36 D HA 0.219 4.859 4.640 0.000 0.000 0.230 36 D C 0.196 176.584 176.300 0.146 0.000 1.154 36 D CA -0.219 53.876 54.000 0.158 0.000 0.859 36 D CB 0.863 41.730 40.800 0.113 0.000 1.045 36 D HN 0.559 nan 8.370 nan 0.000 0.495 37 C N 3.231 122.624 119.300 0.157 0.000 2.626 37 C HA 0.598 5.058 4.460 0.000 0.000 0.266 37 C C 1.298 176.314 174.990 0.043 0.000 1.317 37 C CA 0.235 59.323 59.018 0.116 0.000 1.716 37 C CB -1.454 26.443 27.740 0.261 0.000 1.819 37 C HN 0.861 nan 8.230 nan 0.000 0.578 38 G N 0.653 109.493 108.800 0.067 0.000 2.655 38 G HA2 0.062 4.022 3.960 0.000 0.000 0.680 38 G HA3 0.062 4.022 3.960 0.000 0.000 0.680 38 G C -0.523 174.421 174.900 0.073 0.000 1.302 38 G CA -0.193 44.940 45.100 0.056 0.000 0.872 38 G HN 0.138 nan 8.290 nan 0.000 0.540 39 D N -0.107 120.343 120.400 0.082 0.000 2.737 39 D HA -0.202 4.438 4.640 0.000 0.000 0.233 39 D C 0.859 177.204 176.300 0.074 0.000 1.155 39 D CA 1.895 55.946 54.000 0.085 0.000 0.667 39 D CB -1.390 39.473 40.800 0.106 0.000 1.060 39 D HN 1.170 nan 8.370 nan 0.000 0.427 40 N N -1.170 117.573 118.700 0.071 0.000 2.725 40 N HA -0.233 4.507 4.740 0.000 0.000 0.251 40 N C -0.666 174.896 175.510 0.087 0.000 1.031 40 N CA 0.552 53.646 53.050 0.074 0.000 0.720 40 N CB -0.683 37.844 38.487 0.067 0.000 0.930 40 N HN 0.457 nan 8.380 nan 0.000 0.543 41 I N 0.900 121.532 120.570 0.103 0.000 2.447 41 I HA 0.359 4.529 4.170 0.000 0.000 0.287 41 I C 0.283 176.481 176.117 0.135 0.000 1.023 41 I CA -1.073 60.301 61.300 0.125 0.000 1.083 41 I CB 1.717 39.821 38.000 0.174 0.000 1.245 41 I HN -0.192 nan 8.210 nan 0.000 0.434 42 V N 4.329 124.310 119.914 0.112 0.000 2.547 42 V HA 0.735 4.856 4.120 0.000 0.000 0.299 42 V C -0.345 175.801 176.094 0.088 0.000 1.040 42 V CA -0.621 61.743 62.300 0.106 0.000 0.913 42 V CB 1.788 33.660 31.823 0.082 0.000 0.992 42 V HN 0.889 nan 8.190 nan 0.000 0.449 43 M N 3.320 122.977 119.600 0.096 0.000 2.575 43 M HA 0.807 5.287 4.480 0.000 0.000 0.284 43 M C -1.253 175.084 176.300 0.062 0.000 1.253 43 M CA -0.275 55.055 55.300 0.049 0.000 0.861 43 M CB 2.430 35.020 32.600 -0.016 0.000 1.733 43 M HN 0.916 nan 8.290 nan 0.000 0.462 44 S N 1.866 117.583 115.700 0.028 0.000 2.626 44 S HA 0.783 5.253 4.470 0.000 0.000 0.275 44 S C -1.741 172.872 174.600 0.021 0.000 1.175 44 S CA -0.364 57.850 58.200 0.025 0.000 0.982 44 S CB 1.532 64.726 63.200 -0.011 0.000 1.093 44 S HN 0.959 nan 8.310 nan 0.000 0.472 45 A N 4.702 127.534 122.820 0.021 0.000 2.277 45 A HA 0.606 4.926 4.320 0.000 0.000 0.318 45 A C -0.206 177.399 177.584 0.035 0.000 1.339 45 A CA -0.685 51.350 52.037 -0.003 0.000 0.875 45 A CB 0.345 19.299 19.000 -0.076 0.000 1.158 45 A HN 0.745 nan 8.150 nan 0.000 0.514 46 N N 2.006 120.747 118.700 0.068 0.000 2.443 46 N HA 0.656 5.396 4.740 0.000 0.000 0.295 46 N C 0.542 176.122 175.510 0.118 0.000 1.076 46 N CA 0.972 54.074 53.050 0.087 0.000 0.919 46 N CB 1.841 40.382 38.487 0.090 0.000 1.176 46 N HN 0.899 nan 8.380 nan 0.000 0.487 47 G N 2.506 111.386 108.800 0.134 0.000 1.812 47 G HA2 -0.115 3.845 3.960 0.000 0.000 0.053 47 G HA3 -0.115 3.845 3.960 0.000 0.000 0.053 47 G C -1.287 173.777 174.900 0.273 0.000 0.844 47 G CA -0.578 44.635 45.100 0.187 0.000 1.151 47 G HN 0.468 nan 8.290 nan 0.000 0.362 48 F N 3.997 124.034 119.950 0.144 0.000 2.405 48 F HA 0.722 5.249 4.527 0.000 0.000 0.358 48 F C 1.490 177.358 175.800 0.113 0.000 1.151 48 F CA -0.467 57.623 58.000 0.150 0.000 1.161 48 F CB 0.760 39.896 39.000 0.227 0.000 1.245 48 F HN 0.811 nan 8.300 nan 0.000 0.545 49 A N 5.568 128.381 122.820 -0.011 0.000 1.940 49 A HA -0.225 4.095 4.320 0.000 0.000 0.221 49 A C 2.384 179.750 177.584 -0.363 0.000 1.190 49 A CA 2.388 54.340 52.037 -0.143 0.000 0.647 49 A CB -1.293 17.680 19.000 -0.044 0.000 0.821 49 A HN 0.973 nan 8.150 nan 0.000 0.457 50 A N -0.536 121.808 122.820 -0.794 0.000 1.883 50 A HA -0.207 4.113 4.320 0.000 0.000 0.217 50 A C 1.825 179.102 177.584 -0.512 0.000 1.186 50 A CA 2.074 53.699 52.037 -0.688 0.000 0.624 50 A CB -0.636 17.842 19.000 -0.869 0.000 0.822 50 A HN 0.476 nan 8.150 nan 0.000 0.444 51 D N -0.620 119.419 120.400 -0.602 0.000 2.149 51 D HA -0.013 4.627 4.640 0.000 0.000 0.201 51 D C 2.094 178.297 176.300 -0.162 0.000 0.972 51 D CA 1.264 55.205 54.000 -0.099 0.000 0.835 51 D CB -0.610 40.366 40.800 0.293 0.000 0.966 51 D HN 0.413 nan 8.370 nan 0.000 0.476 52 G N 0.694 109.404 108.800 -0.151 0.000 2.418 52 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 52 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 52 G C 1.310 176.132 174.900 -0.131 0.000 1.158 52 G CA 0.802 45.835 45.100 -0.111 0.000 0.771 52 G HN 0.144 nan 8.290 nan 0.000 0.545 53 D N 0.867 121.187 120.400 -0.133 0.000 2.123 53 D HA 0.051 4.691 4.640 0.000 0.000 0.200 53 D C 2.821 179.018 176.300 -0.172 0.000 0.976 53 D CA 1.086 55.004 54.000 -0.135 0.000 0.831 53 D CB -0.521 40.206 40.800 -0.122 0.000 0.974 53 D HN 0.279 nan 8.370 nan 0.000 0.469 54 A N 0.742 123.455 122.820 -0.177 0.000 1.908 54 A HA -0.177 4.143 4.320 0.000 0.000 0.218 54 A C 2.142 179.574 177.584 -0.253 0.000 1.181 54 A CA 1.205 53.149 52.037 -0.155 0.000 0.627 54 A CB -0.794 18.169 19.000 -0.061 0.000 0.818 54 A HN 0.246 nan 8.150 nan 0.000 0.445 55 L N -0.279 120.668 121.223 -0.459 0.000 2.005 55 L HA -0.100 4.240 4.340 0.000 0.000 0.207 55 L C 2.472 179.195 176.870 -0.245 0.000 1.072 55 L CA 1.951 56.465 54.840 -0.543 0.000 0.744 55 L CB -0.630 40.996 42.059 -0.723 0.000 0.895 55 L HN 0.161 nan 8.230 nan 0.000 0.433 56 V N -0.020 119.786 119.914 -0.179 0.000 2.252 56 V HA -0.396 3.724 4.120 0.000 0.000 0.249 56 V C 2.682 178.739 176.094 -0.062 0.000 1.056 56 V CA 2.341 64.598 62.300 -0.072 0.000 1.022 56 V CB -0.671 31.106 31.823 -0.078 0.000 0.641 56 V HN 0.513 nan 8.190 nan 0.000 0.445 57 K N -0.502 119.818 120.400 -0.134 0.000 2.044 57 K HA -0.260 4.060 4.320 0.000 0.000 0.210 57 K C 2.405 178.967 176.600 -0.063 0.000 1.049 57 K CA 1.983 58.200 56.287 -0.117 0.000 0.927 57 K CB -0.189 32.239 32.500 -0.121 0.000 0.713 57 K HN 0.255 nan 8.250 nan 0.000 0.443 58 R N -0.678 119.792 120.500 -0.050 0.000 2.081 58 R HA -0.142 4.198 4.340 0.000 0.000 0.235 58 R C 2.171 178.484 176.300 0.022 0.000 1.131 58 R CA 1.691 57.786 56.100 -0.008 0.000 0.960 58 R CB -0.327 29.970 30.300 -0.005 0.000 0.856 58 R HN 0.225 nan 8.270 nan 0.000 0.436 59 F N 1.534 121.410 119.950 -0.123 0.000 2.075 59 F HA -0.159 4.368 4.527 0.000 0.000 0.297 59 F C 1.789 177.528 175.800 -0.101 0.000 1.113 59 F CA 1.592 59.519 58.000 -0.123 0.000 1.218 59 F CB -0.163 38.742 39.000 -0.159 0.000 0.984 59 F HN -0.172 nan 8.300 nan 0.000 0.472 60 K N 0.148 120.411 120.400 -0.228 0.000 2.074 60 K HA -0.269 4.051 4.320 0.000 0.000 0.209 60 K C 2.130 178.557 176.600 -0.290 0.000 1.048 60 K CA 1.513 57.605 56.287 -0.325 0.000 0.926 60 K CB -0.583 31.822 32.500 -0.157 0.000 0.713 60 K HN 0.381 nan 8.250 nan 0.000 0.444 61 N N 0.439 119.048 118.700 -0.151 0.000 2.289 61 N HA -0.136 4.604 4.740 0.000 0.000 0.184 61 N C 1.731 177.249 175.510 0.012 0.000 1.016 61 N CA 0.934 53.964 53.050 -0.033 0.000 0.872 61 N CB 0.105 38.626 38.487 0.056 0.000 0.973 61 N HN 0.018 nan 8.380 nan 0.000 0.433 62 S N -0.262 115.363 115.700 -0.125 0.000 2.371 62 S HA -0.012 4.458 4.470 0.000 0.000 0.224 62 S C 2.009 176.478 174.600 -0.218 0.000 1.029 62 S CA 0.657 58.794 58.200 -0.105 0.000 0.978 62 S CB -0.094 63.014 63.200 -0.153 0.000 0.833 62 S HN 0.177 nan 8.310 nan 0.000 0.466 63 V N 2.017 121.630 119.914 -0.502 0.000 2.490 63 V HA -0.146 3.974 4.120 0.000 0.000 0.250 63 V C 2.420 178.152 176.094 -0.603 0.000 1.061 63 V CA 1.912 63.860 62.300 -0.586 0.000 1.064 63 V CB -0.608 30.823 31.823 -0.653 0.000 0.670 63 V HN 0.461 nan 8.190 nan 0.000 0.461 64 K N -0.899 119.229 120.400 -0.454 0.000 2.002 64 K HA -0.234 4.086 4.320 0.000 0.000 0.209 64 K C 2.007 178.166 176.600 -0.734 0.000 1.048 64 K CA 2.224 58.154 56.287 -0.595 0.000 0.930 64 K CB -0.286 31.879 32.500 -0.558 0.000 0.714 64 K HN 0.507 nan 8.250 nan 0.000 0.438 65 W N -0.093 121.029 121.300 -0.296 0.000 2.402 65 W HA -0.158 4.502 4.660 0.000 0.000 0.286 65 W C 2.101 178.595 176.519 -0.041 0.000 1.221 65 W CA 0.919 58.219 57.345 -0.076 0.000 1.257 65 W CB -0.493 28.986 29.460 0.032 0.000 1.120 65 W HN 0.243 nan 8.180 nan 0.000 0.551 66 Y N 0.577 120.831 120.300 -0.078 0.000 2.165 66 Y HA -0.362 4.188 4.550 0.000 0.000 0.286 66 Y C 2.657 178.527 175.900 -0.050 0.000 1.155 66 Y CA 2.345 60.387 58.100 -0.096 0.000 1.164 66 Y CB -0.825 37.491 38.460 -0.240 0.000 0.978 66 Y HN -0.036 nan 8.280 nan 0.000 0.513 67 H N -1.181 117.865 119.070 -0.040 0.000 2.293 67 H HA -0.155 4.401 4.556 0.000 0.000 0.300 67 H C 2.209 177.503 175.328 -0.058 0.000 1.082 67 H CA 1.741 57.715 56.048 -0.124 0.000 1.308 67 H CB -1.096 28.537 29.762 -0.216 0.000 1.375 67 H HN 0.317 nan 8.280 nan 0.000 0.495 68 F N 1.739 121.680 119.950 -0.015 0.000 2.091 68 F HA -0.172 4.355 4.527 0.000 0.000 0.299 68 F C 1.810 177.606 175.800 -0.008 0.000 1.103 68 F CA 1.106 59.063 58.000 -0.072 0.000 1.228 68 F CB -0.797 38.075 39.000 -0.215 0.000 0.984 68 F HN 0.129 nan 8.300 nan 0.000 0.477 69 D N -0.058 120.481 120.400 0.230 0.000 2.368 69 D HA -0.100 4.540 4.640 0.000 0.000 0.250 69 D C 0.186 176.463 176.300 -0.038 0.000 1.142 69 D CA 0.469 54.530 54.000 0.102 0.000 0.925 69 D CB -1.109 39.747 40.800 0.094 0.000 0.896 69 D HN 0.394 nan 8.370 nan 0.000 0.525 70 N N 1.117 119.794 118.700 -0.040 0.000 2.914 70 N HA -0.006 4.734 4.740 0.000 0.000 0.304 70 N C -0.581 174.921 175.510 -0.013 0.000 1.727 70 N CA -0.273 52.771 53.050 -0.010 0.000 0.986 70 N CB 0.405 38.883 38.487 -0.015 0.000 1.297 70 N HN -0.126 nan 8.380 nan 0.000 0.490 71 D N 0.403 120.806 120.400 0.005 0.000 3.018 71 D HA -0.236 4.404 4.640 0.000 0.000 0.224 71 D C 0.158 176.459 176.300 0.001 0.000 1.185 71 D CA 1.150 55.114 54.000 -0.059 0.000 0.858 71 D CB -0.304 40.410 40.800 -0.144 0.000 1.112 71 D HN 0.589 nan 8.370 nan 0.000 0.415 72 K N 1.490 121.931 120.400 0.068 0.000 2.485 72 K HA -0.018 4.302 4.320 0.000 0.000 0.277 72 K C 0.443 177.242 176.600 0.331 0.000 0.990 72 K CA 0.054 56.419 56.287 0.129 0.000 0.994 72 K CB 0.678 33.218 32.500 0.066 0.000 0.906 72 K HN -0.027 nan 8.250 nan 0.000 0.488 73 K N 4.553 125.098 120.400 0.241 0.000 2.368 73 K HA 0.023 4.343 4.320 0.000 0.000 0.282 73 K C -0.514 176.239 176.600 0.254 0.000 1.035 73 K CA -0.498 55.935 56.287 0.243 0.000 0.973 73 K CB 0.469 33.044 32.500 0.125 0.000 0.957 73 K HN 0.443 nan 8.250 nan 0.000 0.474 74 L N 4.923 126.217 121.223 0.119 0.000 2.325 74 L HA 0.114 4.454 4.340 0.000 0.000 0.284 74 L C -0.429 176.385 176.870 -0.094 0.000 1.089 74 L CA 0.386 55.087 54.840 -0.232 0.000 0.836 74 L CB 0.568 42.333 42.059 -0.491 0.000 1.184 74 L HN 0.688 nan 8.230 nan 0.000 0.444 75 S N 3.982 119.641 115.700 -0.068 0.000 2.562 75 S HA 0.061 4.531 4.470 0.000 0.000 0.281 75 S C 1.353 175.928 174.600 -0.042 0.000 1.333 75 S CA -0.470 57.721 58.200 -0.015 0.000 1.052 75 S CB 0.586 63.794 63.200 0.013 0.000 0.884 75 S HN 0.720 nan 8.310 nan 0.000 0.506 76 I N 2.367 122.935 120.570 -0.003 0.000 2.248 76 I HA -0.278 3.892 4.170 0.000 0.000 0.248 76 I C 2.216 178.213 176.117 -0.199 0.000 1.107 76 I CA 1.920 63.203 61.300 -0.028 0.000 1.373 76 I CB -0.705 37.347 38.000 0.086 0.000 1.055 76 I HN 0.933 nan 8.210 nan 0.000 0.418 77 N N -0.775 117.853 118.700 -0.119 0.000 2.270 77 N HA -0.113 4.627 4.740 0.000 0.000 0.181 77 N C 1.683 177.088 175.510 -0.175 0.000 1.016 77 N CA 1.499 54.438 53.050 -0.186 0.000 0.870 77 N CB -0.605 37.918 38.487 0.060 0.000 0.979 77 N HN 0.306 nan 8.380 nan 0.000 0.431 78 S N 1.063 116.695 115.700 -0.114 0.000 2.368 78 S HA 0.095 4.566 4.470 0.000 0.000 0.224 78 S C 2.249 176.766 174.600 -0.138 0.000 1.029 78 S CA 0.924 59.060 58.200 -0.107 0.000 0.988 78 S CB -0.400 62.724 63.200 -0.125 0.000 0.838 78 S HN 0.634 nan 8.310 nan 0.000 0.462 79 A N 1.896 124.634 122.820 -0.137 0.000 1.883 79 A HA -0.029 4.291 4.320 0.000 0.000 0.217 79 A C 2.374 179.853 177.584 -0.175 0.000 1.186 79 A CA 1.921 53.943 52.037 -0.024 0.000 0.624 79 A CB -1.251 17.787 19.000 0.063 0.000 0.822 79 A HN 0.523 nan 8.150 nan 0.000 0.444 80 A N -0.274 122.333 122.820 -0.356 0.000 1.883 80 A HA -0.216 4.104 4.320 0.000 0.000 0.217 80 A C 2.199 179.465 177.584 -0.530 0.000 1.186 80 A CA 2.404 54.152 52.037 -0.482 0.000 0.624 80 A CB -0.478 17.907 19.000 -1.026 0.000 0.822 80 A HN 0.490 nan 8.150 nan 0.000 0.444 81 R N 0.545 120.833 120.500 -0.354 0.000 2.092 81 R HA -0.092 4.248 4.340 0.000 0.000 0.231 81 R C 1.945 178.248 176.300 0.006 0.000 1.119 81 R CA 1.996 58.017 56.100 -0.132 0.000 0.970 81 R CB -0.983 29.349 30.300 0.054 0.000 0.864 81 R HN 0.749 nan 8.270 nan 0.000 0.440 82 N N -0.267 118.415 118.700 -0.029 0.000 2.142 82 N HA -0.120 4.620 4.740 0.000 0.000 0.186 82 N C 1.686 177.218 175.510 0.036 0.000 1.023 82 N CA 1.494 54.566 53.050 0.037 0.000 0.852 82 N CB -0.030 38.490 38.487 0.055 0.000 0.998 82 N HN 0.250 nan 8.380 nan 0.000 0.424 83 I N 1.038 121.534 120.570 -0.123 0.000 2.286 83 I HA -0.270 3.900 4.170 0.000 0.000 0.248 83 I C 2.665 178.670 176.117 -0.187 0.000 1.115 83 I CA 0.962 62.073 61.300 -0.315 0.000 1.392 83 I CB -0.376 37.106 38.000 -0.863 0.000 1.065 83 I HN 0.364 nan 8.210 nan 0.000 0.418 84 Q N 0.419 120.187 119.800 -0.053 0.000 2.170 84 Q HA -0.262 4.078 4.340 0.000 0.000 0.203 84 Q C 2.050 178.094 176.000 0.073 0.000 0.976 84 Q CA 1.804 57.664 55.803 0.095 0.000 0.858 84 Q CB 0.002 28.839 28.738 0.165 0.000 0.907 84 Q HN 0.569 nan 8.270 nan 0.000 0.433 85 H N -0.298 118.810 119.070 0.063 0.000 2.403 85 H HA 0.012 4.568 4.556 0.000 0.000 0.298 85 H C 1.900 177.291 175.328 0.105 0.000 1.059 85 H CA 1.272 57.378 56.048 0.097 0.000 1.363 85 H CB 0.082 29.885 29.762 0.068 0.000 1.410 85 H HN 0.170 nan 8.280 nan 0.000 0.528 86 L N -0.180 121.145 121.223 0.169 0.000 1.989 86 L HA -0.230 4.110 4.340 0.000 0.000 0.211 86 L C 2.093 179.078 176.870 0.192 0.000 1.071 86 L CA 1.268 56.197 54.840 0.149 0.000 0.749 86 L CB -0.499 41.602 42.059 0.071 0.000 0.890 86 L HN 0.272 nan 8.230 nan 0.000 0.431 87 L N -1.705 119.603 121.223 0.141 0.000 1.976 87 L HA -0.290 4.050 4.340 0.000 0.000 0.209 87 L C 2.545 179.469 176.870 0.090 0.000 1.071 87 L CA 1.547 56.490 54.840 0.172 0.000 0.746 87 L CB -0.751 41.373 42.059 0.108 0.000 0.890 87 L HN 0.173 nan 8.230 nan 0.000 0.432 88 Y N 0.927 121.212 120.300 -0.024 0.000 2.483 88 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 88 Y C 2.236 178.084 175.900 -0.087 0.000 1.143 88 Y CA 1.001 59.048 58.100 -0.088 0.000 1.289 88 Y CB -0.331 38.051 38.460 -0.129 0.000 0.983 88 Y HN 0.128 nan 8.280 nan 0.000 0.556 89 G N -0.354 108.487 108.800 0.069 0.000 2.470 89 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 89 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 89 G C 1.221 176.086 174.900 -0.057 0.000 1.121 89 G CA 0.508 45.639 45.100 0.052 0.000 0.766 89 G HN 0.326 nan 8.290 nan 0.000 0.553 90 K N -0.101 120.201 120.400 -0.164 0.000 2.861 90 K HA 0.215 4.535 4.320 0.000 0.000 0.210 90 K C 1.584 178.006 176.600 -0.298 0.000 1.112 90 K CA -0.520 55.630 56.287 -0.229 0.000 1.076 90 K CB 0.759 32.987 32.500 -0.452 0.000 0.853 90 K HN 0.031 nan 8.250 nan 0.000 0.463 91 R N 0.309 120.490 120.500 -0.532 0.000 2.200 91 R HA -0.092 4.248 4.340 0.000 0.000 0.234 91 R C 0.408 176.247 176.300 -0.767 0.000 1.127 91 R CA 1.698 57.259 56.100 -0.899 0.000 0.989 91 R CB -0.103 29.191 30.300 -1.677 0.000 0.869 91 R HN 0.127 nan 8.270 nan 0.000 0.459 92 F N -1.432 118.469 119.950 -0.083 0.000 2.639 92 F HA 0.342 4.869 4.527 0.000 0.000 0.302 92 F C -0.173 175.725 175.800 0.163 0.000 1.097 92 F CA -0.365 57.645 58.000 0.016 0.000 1.294 92 F CB 0.552 39.552 39.000 0.000 0.000 1.027 92 F HN -0.091 nan 8.300 nan 0.000 0.550 93 F N 1.292 121.275 119.950 0.056 0.000 2.934 93 F HA 0.365 4.892 4.527 0.000 0.000 0.427 93 F C -3.068 172.743 175.800 0.019 0.000 1.181 93 F CA -3.104 54.944 58.000 0.079 0.000 1.156 93 F CB -0.250 38.771 39.000 0.035 0.000 2.593 93 F HN -0.195 nan 8.300 nan 0.000 0.538 94 P HA -0.019 nan 4.420 nan 0.000 0.269 94 P C -0.921 176.399 177.300 0.034 0.000 1.205 94 P CA 0.684 63.773 63.100 -0.018 0.000 0.780 94 P CB 0.380 32.112 31.700 0.054 0.000 0.858 95 Y N 0.229 120.573 120.300 0.074 0.000 2.404 95 Y HA 0.151 4.701 4.550 0.000 0.000 0.344 95 Y C 0.614 176.626 175.900 0.187 0.000 0.995 95 Y CA -0.327 57.845 58.100 0.120 0.000 1.201 95 Y CB 0.238 38.701 38.460 0.005 0.000 1.151 95 Y HN 0.341 nan 8.280 nan 0.000 0.517 96 Y N 4.324 124.784 120.300 0.268 0.000 2.758 96 Y HA 0.249 4.800 4.550 0.000 0.000 0.351 96 Y C 0.117 176.053 175.900 0.061 0.000 1.214 96 Y CA -0.656 57.478 58.100 0.057 0.000 1.983 96 Y CB -0.697 37.772 38.460 0.014 0.000 2.062 96 Y HN 0.309 nan 8.280 nan 0.000 0.416 97 V N -1.786 118.135 119.914 0.013 0.000 3.049 97 V HA 0.526 4.646 4.120 0.000 0.000 0.309 97 V C -0.888 175.090 176.094 -0.192 0.000 1.148 97 V CA -1.125 61.154 62.300 -0.036 0.000 0.990 97 V CB 2.512 34.350 31.823 0.025 0.000 1.039 97 V HN 0.227 nan 8.190 nan 0.000 0.430 98 H N 1.876 120.971 119.070 0.042 0.000 2.595 98 H HA 0.646 5.202 4.556 0.000 0.000 0.313 98 H C -0.258 175.109 175.328 0.065 0.000 1.023 98 H CA 0.138 56.216 56.048 0.051 0.000 1.218 98 H CB 1.860 31.640 29.762 0.030 0.000 1.403 98 H HN 1.002 nan 8.280 nan 0.000 0.477 99 T N 3.517 118.190 114.554 0.198 0.000 2.895 99 T HA 0.628 4.978 4.350 0.000 0.000 0.283 99 T C -0.255 174.633 174.700 0.314 0.000 1.014 99 T CA -0.527 61.660 62.100 0.145 0.000 1.037 99 T CB 0.561 69.379 68.868 -0.082 0.000 1.006 99 T HN 0.350 nan 8.240 nan 0.000 0.468 100 I N 4.534 125.230 120.570 0.210 0.000 2.686 100 I HA 0.577 4.747 4.170 0.000 0.000 0.295 100 I C -0.500 175.719 176.117 0.171 0.000 1.114 100 I CA -0.877 60.562 61.300 0.232 0.000 1.038 100 I CB 2.180 40.261 38.000 0.135 0.000 1.238 100 I HN 0.749 nan 8.210 nan 0.000 0.420 101 I N 2.163 122.865 120.570 0.220 0.000 2.730 101 I HA 1.029 5.199 4.170 0.000 0.000 0.298 101 I C -0.843 175.366 176.117 0.153 0.000 1.089 101 I CA -0.680 60.700 61.300 0.132 0.000 1.041 101 I CB 2.215 40.251 38.000 0.061 0.000 1.235 101 I HN 0.576 nan 8.210 nan 0.000 0.423 102 A N 3.073 125.960 122.820 0.111 0.000 2.454 102 A HA 1.051 5.371 4.320 0.000 0.000 0.302 102 A C -0.245 177.397 177.584 0.097 0.000 1.079 102 A CA -0.066 52.031 52.037 0.100 0.000 0.731 102 A CB 1.629 20.667 19.000 0.063 0.000 1.299 102 A HN 1.426 nan 8.150 nan 0.000 0.413 103 G N -0.749 108.103 108.800 0.086 0.000 2.435 103 G HA2 0.514 4.474 3.960 0.000 0.000 0.228 103 G HA3 0.514 4.474 3.960 0.000 0.000 0.228 103 G C -1.925 173.011 174.900 0.060 0.000 1.198 103 G CA -0.506 44.642 45.100 0.080 0.000 0.948 103 G HN 0.958 nan 8.290 nan 0.000 0.487 104 L N 1.594 122.856 121.223 0.065 0.000 2.381 104 L HA 0.458 4.798 4.340 0.000 0.000 0.268 104 L C -0.462 176.445 176.870 0.061 0.000 0.997 104 L CA -1.113 53.756 54.840 0.048 0.000 0.818 104 L CB 2.153 44.241 42.059 0.049 0.000 1.310 104 L HN 0.826 nan 8.230 nan 0.000 0.416 105 D N 0.252 120.683 120.400 0.051 0.000 2.398 105 D HA 0.003 4.643 4.640 0.000 0.000 0.264 105 D C 0.220 176.550 176.300 0.050 0.000 1.263 105 D CA -0.426 53.612 54.000 0.064 0.000 1.037 105 D CB 0.499 41.333 40.800 0.056 0.000 1.101 105 D HN 0.478 nan 8.370 nan 0.000 0.551 106 E N -0.281 119.949 120.200 0.050 0.000 2.322 106 E HA 0.019 4.369 4.350 0.000 0.000 0.195 106 E C -0.682 175.938 176.600 0.033 0.000 1.198 106 E CA -0.131 56.295 56.400 0.043 0.000 1.132 106 E CB -0.305 29.422 29.700 0.045 0.000 1.213 106 E HN 0.150 nan 8.360 nan 0.000 0.450 107 K N -1.773 118.622 120.400 -0.008 0.000 6.995 107 K HA -0.094 4.226 4.320 0.000 0.000 0.597 107 K C 0.079 176.639 176.600 -0.067 0.000 2.558 107 K CA 0.624 56.883 56.287 -0.048 0.000 2.005 107 K CB -1.274 31.183 32.500 -0.072 0.000 2.517 107 K HN 0.359 nan 8.250 nan 0.000 0.266 108 G N 0.320 109.039 108.800 -0.135 0.000 2.491 108 G HA2 0.462 4.422 3.960 0.000 0.000 0.238 108 G HA3 0.462 4.422 3.960 0.000 0.000 0.238 108 G C -0.417 174.394 174.900 -0.149 0.000 1.277 108 G CA 0.348 45.344 45.100 -0.173 0.000 0.851 108 G HN 0.904 nan 8.290 nan 0.000 0.573 109 A N 0.877 123.642 122.820 -0.093 0.000 2.488 109 A HA 0.669 4.989 4.320 0.000 0.000 0.298 109 A C -0.999 176.562 177.584 -0.039 0.000 1.044 109 A CA -0.461 51.532 52.037 -0.075 0.000 0.693 109 A CB 2.000 21.020 19.000 0.034 0.000 1.272 109 A HN 1.123 nan 8.150 nan 0.000 0.402 110 V N 2.084 121.917 119.914 -0.135 0.000 2.656 110 V HA 0.587 4.707 4.120 0.000 0.000 0.307 110 V C -1.428 174.549 176.094 -0.194 0.000 1.051 110 V CA -0.442 61.816 62.300 -0.070 0.000 0.893 110 V CB 1.679 33.455 31.823 -0.079 0.000 0.999 110 V HN 0.820 nan 8.190 nan 0.000 0.426 111 Y N 1.985 122.258 120.300 -0.045 0.000 2.406 111 Y HA 0.645 5.195 4.550 0.000 0.000 0.340 111 Y C 0.331 176.123 175.900 -0.180 0.000 0.975 111 Y CA -0.469 57.549 58.100 -0.136 0.000 1.056 111 Y CB 2.499 40.879 38.460 -0.133 0.000 1.210 111 Y HN 0.696 nan 8.280 nan 0.000 0.448 112 S N 2.378 117.967 115.700 -0.185 0.000 2.542 112 S HA 0.855 5.326 4.470 0.000 0.000 0.293 112 S C -1.334 173.084 174.600 -0.303 0.000 1.089 112 S CA -0.677 57.468 58.200 -0.093 0.000 0.961 112 S CB 1.443 64.638 63.200 -0.009 0.000 1.062 112 S HN 0.330 nan 8.310 nan 0.000 0.483 113 F N 0.398 120.419 119.950 0.119 0.000 2.598 113 F HA 0.603 5.130 4.527 0.000 0.000 0.327 113 F C 0.442 176.324 175.800 0.136 0.000 1.057 113 F CA -1.103 56.977 58.000 0.132 0.000 0.957 113 F CB 0.857 39.901 39.000 0.074 0.000 1.278 113 F HN 0.507 nan 8.300 nan 0.000 0.484 114 D N 0.776 121.369 120.400 0.323 0.000 2.312 114 D HA 0.327 4.967 4.640 0.000 0.000 0.248 114 D C -1.788 174.589 176.300 0.127 0.000 1.086 114 D CA -1.961 52.163 54.000 0.206 0.000 0.948 114 D CB 1.432 42.327 40.800 0.157 0.000 1.162 114 D HN 0.102 nan 8.370 nan 0.000 0.446 115 P HA -0.077 nan 4.420 nan 0.000 0.225 115 P C 0.669 177.959 177.300 -0.016 0.000 1.148 115 P CA 0.803 63.835 63.100 -0.113 0.000 0.779 115 P CB 0.263 31.779 31.700 -0.307 0.000 0.780 116 V N -6.130 113.794 119.914 0.017 0.000 3.376 116 V HA 0.633 4.753 4.120 0.000 0.000 0.313 116 V C 1.316 177.517 176.094 0.177 0.000 1.393 116 V CA 0.395 62.707 62.300 0.020 0.000 1.125 116 V CB -0.382 31.400 31.823 -0.068 0.000 1.037 116 V HN 0.254 nan 8.190 nan 0.000 0.440 117 G N -0.088 108.845 108.800 0.221 0.000 2.253 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 117 G C 0.397 175.515 174.900 0.363 0.000 0.997 117 G CA 0.139 45.426 45.100 0.312 0.000 0.640 117 G HN 0.797 nan 8.290 nan 0.000 0.496 118 S N 0.819 116.673 115.700 0.256 0.000 2.552 118 S HA 0.533 5.003 4.470 0.000 0.000 0.289 118 S C -0.074 174.661 174.600 0.225 0.000 1.304 118 S CA 0.604 58.909 58.200 0.176 0.000 1.063 118 S CB -0.022 63.233 63.200 0.092 0.000 0.848 118 S HN 1.484 nan 8.310 nan 0.000 0.499 119 Y N 1.530 121.808 120.300 -0.036 0.000 2.562 119 Y HA 0.862 5.412 4.550 0.000 0.000 0.345 119 Y C -0.841 174.964 175.900 -0.157 0.000 1.045 119 Y CA -1.178 56.791 58.100 -0.219 0.000 1.028 119 Y CB 1.273 39.456 38.460 -0.463 0.000 1.297 119 Y HN 0.475 nan 8.280 nan 0.000 0.463 120 E N 1.473 121.593 120.200 -0.133 0.000 2.366 120 E HA 0.411 4.761 4.350 0.000 0.000 0.278 120 E C -1.683 174.806 176.600 -0.185 0.000 0.923 120 E CA -0.930 55.362 56.400 -0.179 0.000 0.761 120 E CB 2.120 31.722 29.700 -0.163 0.000 1.231 120 E HN 0.744 nan 8.360 nan 0.000 0.443 121 R N 1.913 122.234 120.500 -0.299 0.000 2.404 121 R HA 0.509 4.849 4.340 0.000 0.000 0.291 121 R C -0.653 175.430 176.300 -0.362 0.000 1.025 121 R CA -0.073 55.649 56.100 -0.629 0.000 0.991 121 R CB 0.781 30.618 30.300 -0.771 0.000 1.053 121 R HN 0.608 nan 8.270 nan 0.000 0.479 122 E N 1.316 121.315 120.200 -0.334 0.000 2.449 122 E HA 0.059 4.409 4.350 0.000 0.000 0.278 122 E C -0.509 175.987 176.600 -0.172 0.000 0.992 122 E CA -0.739 55.539 56.400 -0.203 0.000 0.807 122 E CB 1.850 31.459 29.700 -0.151 0.000 1.350 122 E HN 0.445 nan 8.360 nan 0.000 0.462 123 Q N -0.091 119.641 119.800 -0.112 0.000 2.137 123 Q HA 0.068 4.408 4.340 0.000 0.000 0.198 123 Q C 0.075 176.038 176.000 -0.062 0.000 0.960 123 Q CA 0.983 56.744 55.803 -0.071 0.000 0.847 123 Q CB 0.137 28.879 28.738 0.007 0.000 0.915 123 Q HN 0.570 nan 8.270 nan 0.000 0.448 124 C N -1.783 117.476 119.300 -0.068 0.000 3.285 124 C HA 0.915 5.375 4.460 0.000 0.000 0.325 124 C C -1.418 173.536 174.990 -0.061 0.000 1.304 124 C CA -1.288 57.694 59.018 -0.059 0.000 1.319 124 C CB 1.827 29.530 27.740 -0.061 0.000 1.640 124 C HN 0.345 nan 8.230 nan 0.000 0.477 125 R N 1.470 121.945 120.500 -0.041 0.000 2.633 125 R HA 0.697 5.037 4.340 0.000 0.000 0.256 125 R C -1.231 175.056 176.300 -0.020 0.000 1.131 125 R CA 0.526 56.602 56.100 -0.040 0.000 0.994 125 R CB 0.999 31.275 30.300 -0.041 0.000 1.261 125 R HN 2.019 nan 8.270 nan 0.000 0.446 126 A N 1.975 124.771 122.820 -0.040 0.000 2.325 126 A HA 0.898 5.218 4.320 0.000 0.000 0.333 126 A C -0.401 177.146 177.584 -0.061 0.000 1.155 126 A CA -0.192 51.818 52.037 -0.045 0.000 0.814 126 A CB 1.536 20.488 19.000 -0.081 0.000 1.206 126 A HN 0.930 nan 8.150 nan 0.000 0.482 127 G N -0.723 108.050 108.800 -0.046 0.000 2.696 127 G HA2 0.824 4.784 3.960 0.000 0.000 0.295 127 G HA3 0.824 4.784 3.960 0.000 0.000 0.295 127 G C -0.100 174.774 174.900 -0.044 0.000 1.398 127 G CA 0.117 45.179 45.100 -0.064 0.000 0.920 127 G HN 2.315 nan 8.290 nan 0.000 0.492 128 G N -0.765 108.000 108.800 -0.058 0.000 2.483 128 G HA2 0.385 4.345 3.960 0.000 0.000 0.521 128 G HA3 0.385 4.345 3.960 0.000 0.000 0.521 128 G C 1.193 176.042 174.900 -0.085 0.000 1.278 128 G CA 0.681 45.772 45.100 -0.016 0.000 0.965 128 G HN 2.022 nan 8.290 nan 0.000 0.504 129 A N -0.509 122.243 122.820 -0.113 0.000 1.896 129 A HA 0.200 4.521 4.320 0.000 0.000 0.220 129 A C 2.569 179.937 177.584 -0.361 0.000 1.206 129 A CA 3.900 55.796 52.037 -0.235 0.000 0.647 129 A CB -0.872 17.901 19.000 -0.377 0.000 0.828 129 A HN 2.536 nan 8.150 nan 0.000 0.455 130 A N -1.272 121.295 122.820 -0.422 0.000 2.532 130 A HA 0.633 4.953 4.320 0.000 0.000 0.273 130 A C 1.752 179.217 177.584 -0.198 0.000 1.342 130 A CA 0.961 52.812 52.037 -0.311 0.000 0.929 130 A CB -0.751 18.043 19.000 -0.343 0.000 1.051 130 A HN 0.979 nan 8.150 nan 0.000 0.521 131 A N 0.648 123.369 122.820 -0.164 0.000 1.902 131 A HA -0.120 4.200 4.320 0.000 0.000 0.217 131 A C 2.433 179.953 177.584 -0.106 0.000 1.181 131 A CA 2.058 54.012 52.037 -0.138 0.000 0.623 131 A CB -0.846 18.069 19.000 -0.143 0.000 0.818 131 A HN 1.098 nan 8.150 nan 0.000 0.443 132 S N -0.785 114.864 115.700 -0.084 0.000 2.469 132 S HA -0.052 4.418 4.470 0.000 0.000 0.238 132 S C 1.498 176.070 174.600 -0.047 0.000 0.998 132 S CA 1.476 59.643 58.200 -0.055 0.000 0.957 132 S CB -0.355 62.825 63.200 -0.034 0.000 0.764 132 S HN 0.260 nan 8.310 nan 0.000 0.514 133 L N 0.674 121.859 121.223 -0.063 0.000 2.221 133 L HA 0.378 4.718 4.340 0.000 0.000 0.202 133 L C 2.375 179.199 176.870 -0.076 0.000 1.074 133 L CA 1.022 55.822 54.840 -0.066 0.000 0.795 133 L CB -0.429 41.584 42.059 -0.076 0.000 0.960 133 L HN 0.292 nan 8.230 nan 0.000 0.458 134 I N -1.863 118.645 120.570 -0.102 0.000 2.333 134 I HA -0.192 3.978 4.170 0.000 0.000 0.246 134 I C 2.346 178.469 176.117 0.009 0.000 1.106 134 I CA 0.487 61.747 61.300 -0.066 0.000 1.411 134 I CB -0.265 37.638 38.000 -0.161 0.000 1.082 134 I HN 0.206 nan 8.210 nan 0.000 0.420 135 M N 0.806 120.386 119.600 -0.034 0.000 2.110 135 M HA -0.170 4.310 4.480 0.000 0.000 0.257 135 M C -0.138 176.155 176.300 -0.011 0.000 1.071 135 M CA 2.468 57.749 55.300 -0.033 0.000 1.096 135 M CB -2.491 30.077 32.600 -0.053 0.000 1.300 135 M HN 0.023 nan 8.290 nan 0.000 0.411 136 P HA -0.198 nan 4.420 nan 0.000 0.216 136 P C 1.673 179.008 177.300 0.058 0.000 1.153 136 P CA 1.222 64.333 63.100 0.017 0.000 0.858 136 P CB -0.409 31.304 31.700 0.022 0.000 0.789 137 F N 0.079 119.980 119.950 -0.083 0.000 2.095 137 F HA -0.193 4.334 4.527 0.000 0.000 0.298 137 F C 1.880 177.618 175.800 -0.103 0.000 1.104 137 F CA 1.438 59.386 58.000 -0.086 0.000 1.232 137 F CB -1.146 37.802 39.000 -0.088 0.000 0.987 137 F HN -0.242 nan 8.300 nan 0.000 0.475 138 L N 0.554 121.700 121.223 -0.129 0.000 2.083 138 L HA -0.220 4.120 4.340 0.000 0.000 0.209 138 L C 2.139 178.850 176.870 -0.266 0.000 1.083 138 L CA 1.770 56.457 54.840 -0.255 0.000 0.752 138 L CB -1.286 40.699 42.059 -0.123 0.000 0.899 138 L HN 0.135 nan 8.230 nan 0.000 0.433 139 D N -1.324 118.971 120.400 -0.174 0.000 2.218 139 D HA -0.192 4.448 4.640 0.000 0.000 0.204 139 D C 1.895 178.073 176.300 -0.203 0.000 0.976 139 D CA 0.914 54.818 54.000 -0.160 0.000 0.853 139 D CB -0.125 40.618 40.800 -0.094 0.000 0.939 139 D HN 0.506 nan 8.370 nan 0.000 0.481 140 N N -0.047 118.517 118.700 -0.227 0.000 2.278 140 N HA -0.088 4.652 4.740 0.000 0.000 0.181 140 N C 1.376 176.657 175.510 -0.381 0.000 1.023 140 N CA 0.464 53.380 53.050 -0.223 0.000 0.862 140 N CB 0.350 38.756 38.487 -0.136 0.000 1.003 140 N HN -0.018 nan 8.380 nan 0.000 0.431 141 Q N 0.191 119.656 119.800 -0.559 0.000 2.398 141 Q HA 0.094 4.434 4.340 0.000 0.000 0.204 141 Q C 1.711 177.252 176.000 -0.765 0.000 0.932 141 Q CA 0.401 55.817 55.803 -0.645 0.000 0.916 141 Q CB 0.785 29.046 28.738 -0.796 0.000 1.024 141 Q HN 0.284 nan 8.270 nan 0.000 0.504 142 V N 0.782 120.279 119.914 -0.694 0.000 3.379 142 V HA 0.084 4.204 4.120 0.000 0.000 0.249 142 V C 0.954 176.601 176.094 -0.745 0.000 1.184 142 V CA 0.703 62.614 62.300 -0.648 0.000 1.106 142 V CB 0.191 31.797 31.823 -0.362 0.000 0.826 142 V HN 0.304 nan 8.190 nan 0.000 0.465 143 N N -0.924 117.393 118.700 -0.637 0.000 2.194 143 N HA 0.199 4.939 4.740 0.000 0.000 0.231 143 N C 0.661 176.043 175.510 -0.213 0.000 1.247 143 N CA 0.128 52.959 53.050 -0.366 0.000 0.884 143 N CB 1.248 39.635 38.487 -0.167 0.000 1.146 143 N HN 0.302 nan 8.380 nan 0.000 0.516 144 F N 0.295 120.167 119.950 -0.132 0.000 2.454 144 F HA -0.392 4.135 4.527 0.000 0.000 0.636 144 F C 0.564 176.318 175.800 -0.078 0.000 0.602 144 F CA 1.620 59.556 58.000 -0.106 0.000 1.049 144 F CB -1.220 37.721 39.000 -0.098 0.000 1.471 144 F HN 0.123 nan 8.300 nan 0.000 0.254 145 Y N 0.805 121.172 120.300 0.111 0.000 2.420 145 Y HA 0.616 5.166 4.550 0.000 0.000 0.334 145 Y C 0.078 176.056 175.900 0.130 0.000 1.094 145 Y CA -1.259 56.914 58.100 0.123 0.000 1.126 145 Y CB 0.972 39.480 38.460 0.080 0.000 1.217 145 Y HN 0.045 nan 8.280 nan 0.000 0.462 146 L N 3.904 125.136 121.223 0.014 0.000 2.417 146 L HA 0.343 4.683 4.340 0.000 0.000 0.268 146 L C 0.492 177.602 176.870 0.401 0.000 1.158 146 L CA -0.528 54.419 54.840 0.178 0.000 0.819 146 L CB 0.737 42.827 42.059 0.052 0.000 1.112 146 L HN 0.688 nan 8.230 nan 0.000 0.458 147 S N 1.122 116.981 115.700 0.265 0.000 2.681 147 S HA 0.183 4.653 4.470 0.000 0.000 0.270 147 S C 0.849 175.544 174.600 0.158 0.000 1.209 147 S CA -0.634 57.686 58.200 0.201 0.000 0.988 147 S CB 1.744 64.979 63.200 0.058 0.000 1.006 147 S HN 0.435 nan 8.310 nan 0.000 0.558 148 V N 1.052 120.756 119.914 -0.351 0.000 2.407 148 V HA -0.131 3.989 4.120 0.000 0.000 0.248 148 V C 2.288 178.331 176.094 -0.085 0.000 1.055 148 V CA 2.459 64.454 62.300 -0.509 0.000 1.049 148 V CB -1.197 30.055 31.823 -0.951 0.000 0.662 148 V HN 0.935 nan 8.190 nan 0.000 0.455 149 E N 0.075 120.230 120.200 -0.074 0.000 2.051 149 E HA -0.241 4.109 4.350 0.000 0.000 0.192 149 E C 2.144 178.759 176.600 0.025 0.000 0.991 149 E CA 1.609 58.000 56.400 -0.015 0.000 0.799 149 E CB -0.306 29.384 29.700 -0.016 0.000 0.748 149 E HN 0.675 nan 8.360 nan 0.000 0.449 150 E N 0.182 120.408 120.200 0.044 0.000 2.106 150 E HA -0.108 4.242 4.350 0.000 0.000 0.192 150 E C 1.846 178.486 176.600 0.066 0.000 0.984 150 E CA 0.723 57.154 56.400 0.051 0.000 0.806 150 E CB -0.048 29.686 29.700 0.057 0.000 0.750 150 E HN 0.097 nan 8.360 nan 0.000 0.458 151 V N 0.987 120.977 119.914 0.127 0.000 2.427 151 V HA -0.207 3.913 4.120 0.000 0.000 0.248 151 V C 2.285 178.447 176.094 0.113 0.000 1.051 151 V CA 1.338 63.727 62.300 0.148 0.000 1.048 151 V CB -0.420 31.582 31.823 0.299 0.000 0.666 151 V HN 0.353 nan 8.190 nan 0.000 0.456 152 I N -0.059 120.570 120.570 0.100 0.000 2.454 152 I HA -0.217 3.953 4.170 0.000 0.000 0.254 152 I C 2.396 178.510 176.117 -0.005 0.000 1.156 152 I CA 1.574 62.905 61.300 0.052 0.000 1.433 152 I CB -0.783 37.241 38.000 0.041 0.000 1.082 152 I HN 0.409 nan 8.210 nan 0.000 0.432 153 K N 0.853 121.258 120.400 0.009 0.000 2.025 153 K HA -0.087 4.233 4.320 0.000 0.000 0.207 153 K C 2.127 178.754 176.600 0.046 0.000 1.049 153 K CA 1.042 57.329 56.287 -0.001 0.000 0.933 153 K CB -0.169 32.340 32.500 0.015 0.000 0.714 153 K HN 0.241 nan 8.250 nan 0.000 0.438 154 L N 0.947 122.213 121.223 0.072 0.000 2.191 154 L HA -0.173 4.167 4.340 0.000 0.000 0.212 154 L C 2.251 179.232 176.870 0.185 0.000 1.103 154 L CA 0.643 55.566 54.840 0.138 0.000 0.769 154 L CB -0.384 41.684 42.059 0.016 0.000 0.908 154 L HN 0.007 nan 8.230 nan 0.000 0.438 155 V N -0.406 119.590 119.914 0.135 0.000 2.346 155 V HA -0.185 3.935 4.120 0.000 0.000 0.244 155 V C 2.564 178.791 176.094 0.222 0.000 1.037 155 V CA 1.488 63.912 62.300 0.206 0.000 1.029 155 V CB -0.463 31.443 31.823 0.140 0.000 0.663 155 V HN 0.394 nan 8.190 nan 0.000 0.454 156 R N 0.038 120.556 120.500 0.030 0.000 2.075 156 R HA -0.143 4.197 4.340 0.000 0.000 0.232 156 R C 2.064 178.384 176.300 0.033 0.000 1.126 156 R CA 1.702 57.768 56.100 -0.058 0.000 0.963 156 R CB -0.439 29.702 30.300 -0.265 0.000 0.858 156 R HN 0.465 nan 8.270 nan 0.000 0.435 157 D N 0.112 120.538 120.400 0.042 0.000 2.144 157 D HA -0.075 4.565 4.640 0.000 0.000 0.200 157 D C 1.893 178.167 176.300 -0.044 0.000 0.978 157 D CA 1.123 55.129 54.000 0.010 0.000 0.833 157 D CB -0.139 40.699 40.800 0.063 0.000 0.961 157 D HN 0.003 nan 8.370 nan 0.000 0.470 158 S N -0.362 115.374 115.700 0.060 0.000 2.368 158 S HA -0.106 4.364 4.470 0.000 0.000 0.225 158 S C 1.671 176.155 174.600 -0.195 0.000 1.030 158 S CA 0.701 58.862 58.200 -0.065 0.000 0.999 158 S CB -0.197 63.027 63.200 0.040 0.000 0.844 158 S HN 0.212 nan 8.310 nan 0.000 0.459 159 F N 1.613 121.531 119.950 -0.053 0.000 2.335 159 F HA -0.016 4.511 4.527 0.000 0.000 0.296 159 F C 2.820 178.583 175.800 -0.061 0.000 1.091 159 F CA 1.241 59.210 58.000 -0.052 0.000 1.399 159 F CB -0.878 38.098 39.000 -0.041 0.000 1.067 159 F HN 0.248 nan 8.300 nan 0.000 0.520 160 T N -3.877 110.722 114.554 0.075 0.000 2.904 160 T HA -0.090 4.260 4.350 0.000 0.000 0.267 160 T C 2.097 176.774 174.700 -0.038 0.000 1.059 160 T CA 1.374 63.484 62.100 0.016 0.000 1.137 160 T CB -0.535 68.327 68.868 -0.011 0.000 0.879 160 T HN 0.074 nan 8.240 nan 0.000 0.467 161 S N 1.644 117.283 115.700 -0.101 0.000 2.371 161 S HA 0.253 4.723 4.470 0.000 0.000 0.224 161 S C 2.613 177.139 174.600 -0.122 0.000 1.029 161 S CA 0.736 58.847 58.200 -0.150 0.000 0.978 161 S CB -0.661 62.372 63.200 -0.278 0.000 0.833 161 S HN 0.729 nan 8.310 nan 0.000 0.466 162 A N 1.296 124.030 122.820 -0.143 0.000 1.930 162 A HA -0.083 4.237 4.320 0.000 0.000 0.217 162 A C 2.230 179.800 177.584 -0.023 0.000 1.175 162 A CA 1.857 53.822 52.037 -0.119 0.000 0.627 162 A CB -1.239 17.616 19.000 -0.241 0.000 0.815 162 A HN 0.455 nan 8.150 nan 0.000 0.443 163 T N 0.121 114.676 114.554 0.002 0.000 2.881 163 T HA -0.099 4.251 4.350 0.000 0.000 0.270 163 T C 1.704 176.424 174.700 0.034 0.000 1.068 163 T CA 1.408 63.536 62.100 0.047 0.000 1.131 163 T CB -0.163 68.742 68.868 0.062 0.000 0.871 163 T HN 0.466 nan 8.240 nan 0.000 0.479 164 E N 1.052 121.255 120.200 0.005 0.000 2.072 164 E HA 0.012 4.362 4.350 0.000 0.000 0.190 164 E C 2.187 178.788 176.600 0.001 0.000 0.982 164 E CA 0.841 57.240 56.400 -0.003 0.000 0.803 164 E CB 0.017 29.701 29.700 -0.026 0.000 0.755 164 E HN 0.289 nan 8.360 nan 0.000 0.453 165 R N -0.247 120.254 120.500 0.002 0.000 2.397 165 R HA 0.142 4.482 4.340 0.000 0.000 0.241 165 R C 0.145 176.449 176.300 0.007 0.000 0.914 165 R CA 0.030 56.129 56.100 -0.003 0.000 1.071 165 R CB -0.027 30.264 30.300 -0.016 0.000 1.116 165 R HN 0.176 nan 8.270 nan 0.000 0.524 166 H N 0.692 119.744 119.070 -0.029 0.000 2.539 166 H HA 0.202 4.758 4.556 0.000 0.000 0.332 166 H C 1.606 176.929 175.328 -0.008 0.000 1.031 166 H CA -0.334 55.700 56.048 -0.024 0.000 1.206 166 H CB 1.036 30.776 29.762 -0.037 0.000 1.446 166 H HN -0.027 nan 8.280 nan 0.000 0.496 167 I N 0.880 121.417 120.570 -0.056 0.000 2.614 167 I HA -0.142 4.028 4.170 0.000 0.000 0.258 167 I C 0.821 177.013 176.117 0.124 0.000 1.189 167 I CA 1.102 62.420 61.300 0.030 0.000 1.462 167 I CB -0.011 37.971 38.000 -0.030 0.000 1.092 167 I HN 0.583 nan 8.210 nan 0.000 0.442 168 Q N 1.138 121.125 119.800 0.313 0.000 2.403 168 Q HA 0.260 4.600 4.340 0.000 0.000 0.203 168 Q C 0.089 176.178 176.000 0.150 0.000 0.932 168 Q CA 0.067 56.005 55.803 0.225 0.000 0.945 168 Q CB 0.870 29.751 28.738 0.237 0.000 1.045 168 Q HN 0.396 nan 8.270 nan 0.000 0.511 169 V N 0.479 120.487 119.914 0.157 0.000 2.435 169 V HA 0.756 4.876 4.120 0.000 0.000 0.290 169 V C 0.420 176.584 176.094 0.118 0.000 1.030 169 V CA -0.076 62.285 62.300 0.102 0.000 0.881 169 V CB 1.273 33.125 31.823 0.048 0.000 0.983 169 V HN 0.411 nan 8.190 nan 0.000 0.445 170 G N 2.565 111.441 108.800 0.126 0.000 2.367 170 G HA2 0.392 4.352 3.960 0.000 0.000 0.272 170 G HA3 0.392 4.352 3.960 0.000 0.000 0.272 170 G C -0.524 174.443 174.900 0.111 0.000 1.271 170 G CA 0.310 45.477 45.100 0.112 0.000 0.893 170 G HN 0.498 nan 8.290 nan 0.000 0.485 171 D N -1.186 119.275 120.400 0.102 0.000 3.958 171 D HA -0.181 4.459 4.640 0.000 0.000 0.210 171 D C 0.859 177.246 176.300 0.145 0.000 1.329 171 D CA 3.372 57.447 54.000 0.125 0.000 2.355 171 D CB -1.333 39.556 40.800 0.147 0.000 1.233 171 D HN 1.829 nan 8.370 nan 0.000 0.407 172 G N -0.455 108.436 108.800 0.152 0.000 2.720 172 G HA2 0.522 4.482 3.960 0.000 0.000 0.295 172 G HA3 0.522 4.482 3.960 0.000 0.000 0.295 172 G C -2.061 172.849 174.900 0.017 0.000 1.437 172 G CA -0.447 44.727 45.100 0.123 0.000 0.886 172 G HN 0.206 nan 8.290 nan 0.000 0.509 173 L N 0.819 121.905 121.223 -0.229 0.000 2.353 173 L HA 0.665 5.005 4.340 0.000 0.000 0.270 173 L C -0.215 176.630 176.870 -0.043 0.000 1.003 173 L CA -0.938 53.761 54.840 -0.235 0.000 0.862 173 L CB 1.378 43.254 42.059 -0.305 0.000 1.221 173 L HN 0.637 nan 8.230 nan 0.000 0.430 174 E N 4.860 125.110 120.200 0.083 0.000 2.134 174 E HA 0.576 4.926 4.350 0.000 0.000 0.278 174 E C -1.216 175.405 176.600 0.035 0.000 0.959 174 E CA -0.370 56.153 56.400 0.205 0.000 0.783 174 E CB 0.910 30.735 29.700 0.209 0.000 1.095 174 E HN 0.655 nan 8.360 nan 0.000 0.399 175 I N 4.622 125.243 120.570 0.084 0.000 2.433 175 I HA 0.299 4.469 4.170 0.000 0.000 0.292 175 I C -1.047 175.115 176.117 0.075 0.000 1.001 175 I CA -1.115 60.222 61.300 0.061 0.000 1.119 175 I CB 1.347 39.408 38.000 0.101 0.000 1.289 175 I HN 0.395 nan 8.210 nan 0.000 0.438 176 L N 6.971 128.231 121.223 0.061 0.000 2.313 176 L HA 0.521 4.861 4.340 0.000 0.000 0.283 176 L C -0.661 176.267 176.870 0.096 0.000 1.013 176 L CA -0.284 54.597 54.840 0.069 0.000 0.816 176 L CB 1.492 43.580 42.059 0.048 0.000 1.236 176 L HN 0.365 nan 8.230 nan 0.000 0.419 177 I N 4.273 124.907 120.570 0.107 0.000 2.362 177 I HA 0.404 4.574 4.170 0.000 0.000 0.289 177 I C -0.357 175.841 176.117 0.134 0.000 0.994 177 I CA -0.457 60.931 61.300 0.146 0.000 1.158 177 I CB 1.748 39.833 38.000 0.142 0.000 1.315 177 I HN 0.098 nan 8.210 nan 0.000 0.451 178 V N 5.851 125.858 119.914 0.154 0.000 2.370 178 V HA 0.662 4.783 4.120 0.000 0.000 0.279 178 V C 0.351 176.541 176.094 0.159 0.000 1.029 178 V CA -0.304 62.073 62.300 0.129 0.000 0.870 178 V CB 1.307 33.191 31.823 0.103 0.000 0.984 178 V HN 0.922 nan 8.190 nan 0.000 0.451 179 T N 1.783 116.412 114.554 0.124 0.000 2.864 179 T HA 0.602 4.952 4.350 0.000 0.000 0.289 179 T C -0.190 174.561 174.700 0.084 0.000 1.082 179 T CA -1.081 61.093 62.100 0.123 0.000 1.009 179 T CB 1.835 70.760 68.868 0.094 0.000 1.234 179 T HN 0.675 nan 8.240 nan 0.000 0.526 183 G N 0.367 109.194 108.800 0.045 0.000 2.306 183 G HA2 0.025 3.985 3.960 0.000 0.000 0.262 183 G HA3 0.025 3.985 3.960 0.000 0.000 0.262 183 G C -1.432 173.502 174.900 0.057 0.000 1.263 183 G CA -0.346 44.782 45.100 0.046 0.000 1.088 183 G HN 0.151 nan 8.290 nan 0.000 0.489 184 V N 1.057 121.004 119.914 0.054 0.000 2.459 184 V HA 0.805 4.925 4.120 0.000 0.000 0.295 184 V C 0.529 176.655 176.094 0.054 0.000 1.029 184 V CA -0.471 61.866 62.300 0.062 0.000 0.874 184 V CB 1.550 33.412 31.823 0.066 0.000 0.985 184 V HN 0.934 nan 8.190 nan 0.000 0.438 185 R N 3.358 123.893 120.500 0.058 0.000 2.854 185 R HA 0.690 5.030 4.340 0.000 0.000 0.271 185 R C -1.096 175.238 176.300 0.056 0.000 0.996 185 R CA -0.856 55.273 56.100 0.049 0.000 0.961 185 R CB 2.008 32.335 30.300 0.044 0.000 1.182 185 R HN 0.695 nan 8.270 nan 0.000 0.479 186 K N 1.622 122.050 120.400 0.048 0.000 2.316 186 K HA 0.350 4.670 4.320 0.000 0.000 0.251 186 K C -1.165 175.468 176.600 0.055 0.000 0.934 186 K CA -0.732 55.588 56.287 0.056 0.000 0.802 186 K CB 2.360 34.888 32.500 0.047 0.000 1.171 186 K HN 0.498 nan 8.250 nan 0.000 0.426 187 E N 1.781 122.030 120.200 0.082 0.000 2.293 187 E HA 0.379 4.730 4.350 0.000 0.000 0.270 187 E C -1.653 174.995 176.600 0.080 0.000 0.879 187 E CA -0.826 55.604 56.400 0.050 0.000 0.756 187 E CB 2.112 31.901 29.700 0.148 0.000 1.208 187 E HN 0.305 nan 8.360 nan 0.000 0.428 188 F N 2.624 122.383 119.950 -0.319 0.000 2.556 188 F HA 0.510 5.037 4.527 0.000 0.000 0.314 188 F C -1.835 173.635 175.800 -0.550 0.000 1.106 188 F CA -0.547 57.297 58.000 -0.259 0.000 0.911 188 F CB 1.072 39.978 39.000 -0.157 0.000 1.190 188 F HN 0.373 nan 8.300 nan 0.000 0.448 189 Y N 2.857 122.608 120.300 -0.915 0.000 2.524 189 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 189 Y C -0.293 175.035 175.900 -0.953 0.000 1.005 189 Y CA -1.130 56.551 58.100 -0.698 0.000 1.025 189 Y CB 1.722 39.980 38.460 -0.338 0.000 1.275 189 Y HN 0.491 nan 8.280 nan 0.000 0.460 190 E N 2.573 122.527 120.200 -0.411 0.000 2.318 190 E HA 0.591 4.941 4.350 0.000 0.000 0.265 190 E C -1.097 175.444 176.600 -0.098 0.000 1.069 190 E CA -0.588 55.661 56.400 -0.252 0.000 0.893 190 E CB 1.496 31.151 29.700 -0.075 0.000 1.076 190 E HN 0.447 nan 8.360 nan 0.000 0.414 191 L N 1.045 122.249 121.223 -0.032 0.000 2.350 191 L HA 0.400 4.740 4.340 0.000 0.000 0.260 191 L C -0.194 176.699 176.870 0.038 0.000 1.015 191 L CA -1.153 53.696 54.840 0.015 0.000 0.821 191 L CB 1.773 43.859 42.059 0.046 0.000 1.370 191 L HN 0.302 nan 8.230 nan 0.000 0.416 192 K N 0.562 120.986 120.400 0.040 0.000 2.527 192 K HA 0.009 4.329 4.320 0.000 0.000 0.278 192 K C 0.345 176.979 176.600 0.056 0.000 0.981 192 K CA 0.442 56.754 56.287 0.043 0.000 1.009 192 K CB 0.467 32.989 32.500 0.036 0.000 0.895 192 K HN 0.407 nan 8.250 nan 0.000 0.493 193 R N 1.563 122.096 120.500 0.056 0.000 2.388 193 R HA -0.010 4.330 4.340 0.000 0.000 0.247 193 R C 0.155 176.491 176.300 0.061 0.000 0.931 193 R CA -0.042 56.097 56.100 0.065 0.000 1.082 193 R CB -0.066 30.273 30.300 0.065 0.000 1.135 193 R HN 0.695 nan 8.270 nan 0.000 0.525 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683