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 3gnq_1_F DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.019 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 I N 2.483 123.030 120.570 -0.039 0.000 2.428 2 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 2 I C 0.569 176.632 176.117 -0.090 0.000 0.985 2 I CA -0.357 60.905 61.300 -0.063 0.000 1.260 2 I CB 1.028 38.982 38.000 -0.077 0.000 1.389 2 I HN 0.375 nan 8.210 nan 0.000 0.484 3 R N 4.617 125.065 120.500 -0.087 0.000 2.294 3 R HA 0.697 5.037 4.340 -0.000 0.000 0.319 3 R C -1.249 174.961 176.300 -0.149 0.000 0.984 3 R CA -0.636 55.406 56.100 -0.097 0.000 0.861 3 R CB 1.466 31.735 30.300 -0.051 0.000 1.104 3 R HN 0.336 nan 8.270 nan 0.000 0.451 4 V N 1.794 121.595 119.914 -0.189 0.000 2.769 4 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 4 V C -0.371 175.566 176.094 -0.261 0.000 1.061 4 V CA -0.842 61.308 62.300 -0.251 0.000 0.931 4 V CB 1.942 33.592 31.823 -0.288 0.000 1.010 4 V HN 0.910 nan 8.190 nan 0.000 0.433 5 A N 4.334 126.929 122.820 -0.374 0.000 2.401 5 A HA 0.923 5.243 4.320 -0.000 0.000 0.310 5 A C -1.043 176.318 177.584 -0.372 0.000 1.075 5 A CA -0.604 51.184 52.037 -0.415 0.000 0.746 5 A CB 1.295 19.787 19.000 -0.846 0.000 1.277 5 A HN 0.733 nan 8.150 nan 0.000 0.425 6 I N 2.023 122.477 120.570 -0.194 0.000 2.382 6 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 6 I C -0.438 175.691 176.117 0.019 0.000 1.002 6 I CA -0.642 60.610 61.300 -0.080 0.000 1.135 6 I CB 1.659 39.687 38.000 0.046 0.000 1.288 6 I HN 0.625 nan 8.210 nan 0.000 0.448 7 N N 5.016 123.720 118.700 0.005 0.000 2.420 7 N HA 0.528 5.268 4.740 -0.000 0.000 0.249 7 N C -0.099 175.530 175.510 0.199 0.000 1.033 7 N CA 0.367 53.506 53.050 0.149 0.000 0.944 7 N CB 1.097 39.675 38.487 0.150 0.000 1.113 7 N HN 0.856 nan 8.380 nan 0.000 0.502 8 G N 3.285 112.229 108.800 0.239 0.000 3.269 8 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.668 8 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.668 8 G C -0.836 174.232 174.900 0.279 0.000 1.100 8 G CA -0.632 44.622 45.100 0.258 0.000 0.940 8 G HN 0.680 nan 8.290 nan 0.000 0.438 9 Y N 2.935 123.304 120.300 0.116 0.000 2.897 9 Y HA 0.482 5.032 4.550 0.000 0.000 0.372 9 Y C 1.330 177.294 175.900 0.107 0.000 1.034 9 Y CA 0.078 58.236 58.100 0.096 0.000 1.627 9 Y CB -0.171 38.337 38.460 0.080 0.000 1.474 9 Y HN 0.762 nan 8.280 nan 0.000 0.517 10 G N 0.492 109.323 108.800 0.051 0.000 2.882 10 G HA2 0.104 4.064 3.960 -0.000 0.000 0.164 10 G HA3 0.104 4.064 3.960 -0.000 0.000 0.164 10 G C 0.714 175.615 174.900 0.002 0.000 1.429 10 G CA -0.430 44.690 45.100 0.034 0.000 1.059 10 G HN 0.216 nan 8.290 nan 0.000 0.581 11 R N -0.674 119.868 120.500 0.070 0.000 2.081 11 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 11 R C 2.255 178.618 176.300 0.106 0.000 1.131 11 R CA 0.778 56.937 56.100 0.099 0.000 0.960 11 R CB -0.660 29.722 30.300 0.136 0.000 0.856 11 R HN 0.357 nan 8.270 nan 0.000 0.436 12 I N -0.472 120.168 120.570 0.116 0.000 2.585 12 I HA 0.014 4.184 4.170 -0.000 0.000 0.254 12 I C 2.317 178.487 176.117 0.088 0.000 1.129 12 I CA 0.857 62.240 61.300 0.138 0.000 1.455 12 I CB -1.576 36.549 38.000 0.208 0.000 1.111 12 I HN 0.144 nan 8.210 nan 0.000 0.433 13 G N 1.640 110.488 108.800 0.079 0.000 2.514 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G C 1.857 176.754 174.900 -0.005 0.000 1.198 13 G CA 0.578 45.731 45.100 0.088 0.000 0.780 13 G HN 0.296 nan 8.290 nan 0.000 0.565 14 R N 0.046 120.376 120.500 -0.284 0.000 2.075 14 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 14 R C 2.418 178.674 176.300 -0.073 0.000 1.126 14 R CA 1.009 56.830 56.100 -0.465 0.000 0.963 14 R CB -0.411 29.530 30.300 -0.599 0.000 0.858 14 R HN 0.316 nan 8.270 nan 0.000 0.435 15 N N 0.128 118.836 118.700 0.014 0.000 2.244 15 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 15 N C 1.559 177.090 175.510 0.036 0.000 1.016 15 N CA 1.462 54.588 53.050 0.127 0.000 0.866 15 N CB -0.131 38.456 38.487 0.167 0.000 0.980 15 N HN 0.192 nan 8.380 nan 0.000 0.430 16 T N 2.381 116.931 114.554 -0.007 0.000 2.684 16 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 16 T C 2.095 176.817 174.700 0.037 0.000 1.036 16 T CA 0.697 62.759 62.100 -0.064 0.000 1.148 16 T CB -0.352 68.476 68.868 -0.066 0.000 0.863 16 T HN 0.195 nan 8.240 nan 0.000 0.436 17 L N 0.682 121.992 121.223 0.145 0.000 2.012 17 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 17 L C 2.734 179.847 176.870 0.403 0.000 1.073 17 L CA 1.637 56.655 54.840 0.296 0.000 0.748 17 L CB -0.208 42.077 42.059 0.378 0.000 0.891 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 R N -0.307 120.379 120.500 0.310 0.000 2.091 18 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 18 R C 2.331 178.962 176.300 0.551 0.000 1.136 18 R CA 1.379 57.768 56.100 0.482 0.000 0.959 18 R CB -0.637 29.955 30.300 0.486 0.000 0.856 18 R HN 0.572 nan 8.270 nan 0.000 0.437 19 A N 0.794 123.743 122.820 0.214 0.000 1.933 19 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 19 A C 1.940 179.580 177.584 0.094 0.000 1.175 19 A CA 1.158 53.126 52.037 -0.114 0.000 0.628 19 A CB -0.622 17.910 19.000 -0.780 0.000 0.814 19 A HN 0.389 nan 8.150 nan 0.000 0.444 20 F N -0.441 119.503 119.950 -0.011 0.000 2.102 20 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 20 F C 2.067 177.839 175.800 -0.046 0.000 1.105 20 F CA 1.653 59.614 58.000 -0.065 0.000 1.239 20 F CB -0.623 38.262 39.000 -0.192 0.000 0.991 20 F HN 0.310 nan 8.300 nan 0.000 0.474 21 Y N 0.750 121.047 120.300 -0.006 0.000 2.163 21 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 21 Y C 2.535 178.444 175.900 0.016 0.000 1.136 21 Y CA 1.825 59.907 58.100 -0.029 0.000 1.147 21 Y CB -0.702 37.958 38.460 0.334 0.000 0.987 21 Y HN 0.120 nan 8.280 nan 0.000 0.509 22 E N -0.268 120.118 120.200 0.310 0.000 2.204 22 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 22 E C 1.413 178.089 176.600 0.127 0.000 0.990 22 E CA 1.099 57.633 56.400 0.223 0.000 0.821 22 E CB -0.258 29.682 29.700 0.400 0.000 0.750 22 E HN 0.341 nan 8.360 nan 0.000 0.477 23 N N -0.191 118.553 118.700 0.074 0.000 2.461 23 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 23 N C 0.698 176.152 175.510 -0.092 0.000 1.134 23 N CA 0.922 53.974 53.050 0.003 0.000 0.878 23 N CB 0.439 38.933 38.487 0.012 0.000 0.972 23 N HN 0.194 nan 8.380 nan 0.000 0.456 24 G N 1.075 109.790 108.800 -0.141 0.000 2.137 24 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 24 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 24 G C -0.097 174.623 174.900 -0.299 0.000 1.002 24 G CA 0.154 45.153 45.100 -0.168 0.000 0.702 24 G HN 0.424 nan 8.290 nan 0.000 0.515 25 K N -1.589 118.440 120.400 -0.618 0.000 3.096 25 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 25 K C 1.310 177.788 176.600 -0.204 0.000 1.043 25 K CA 1.445 57.239 56.287 -0.822 0.000 0.758 25 K CB -1.146 30.946 32.500 -0.681 0.000 1.260 25 K HN 0.614 nan 8.250 nan 0.000 0.481 26 K N 0.178 120.477 120.400 -0.169 0.000 2.418 26 K HA -0.014 4.306 4.320 -0.000 0.000 0.195 26 K C 0.265 176.785 176.600 -0.134 0.000 1.035 26 K CA 0.438 56.638 56.287 -0.145 0.000 1.003 26 K CB 0.005 32.384 32.500 -0.201 0.000 0.793 26 K HN 0.394 nan 8.250 nan 0.000 0.494 27 H N 1.017 120.151 119.070 0.106 0.000 2.803 27 H HA 0.000 4.556 4.556 0.000 0.000 0.330 27 H C -0.020 175.382 175.328 0.124 0.000 1.057 27 H CA -0.044 56.070 56.048 0.111 0.000 1.458 27 H CB 0.605 30.439 29.762 0.120 0.000 1.470 27 H HN -0.075 nan 8.280 nan 0.000 0.560 28 D N 4.701 125.183 120.400 0.137 0.000 2.671 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.228 28 D C -0.689 175.632 176.300 0.034 0.000 1.102 28 D CA 0.111 54.157 54.000 0.077 0.000 1.044 28 D CB -0.509 40.315 40.800 0.040 0.000 1.113 28 D HN 0.399 nan 8.370 nan 0.000 0.480 29 L N -1.686 119.548 121.223 0.017 0.000 2.469 29 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 29 L C -1.441 175.305 176.870 -0.206 0.000 1.006 29 L CA -0.751 54.008 54.840 -0.136 0.000 0.832 29 L CB 2.657 44.562 42.059 -0.256 0.000 1.421 29 L HN -0.296 nan 8.230 nan 0.000 0.410 30 E N 2.241 122.312 120.200 -0.214 0.000 2.272 30 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 30 E C -1.127 175.338 176.600 -0.226 0.000 0.877 30 E CA -0.550 55.736 56.400 -0.191 0.000 0.755 30 E CB 3.083 32.773 29.700 -0.016 0.000 1.192 30 E HN 0.637 nan 8.360 nan 0.000 0.422 31 I N 2.812 123.244 120.570 -0.229 0.000 2.337 31 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 31 I C 1.552 177.657 176.117 -0.021 0.000 1.046 31 I CA -0.239 60.972 61.300 -0.148 0.000 1.324 31 I CB 0.674 38.610 38.000 -0.107 0.000 1.409 31 I HN 0.327 nan 8.210 nan 0.000 0.494 32 V N 3.144 123.044 119.914 -0.024 0.000 3.644 32 V HA 0.628 4.748 4.120 -0.000 0.000 0.267 32 V C 0.611 176.741 176.094 0.060 0.000 1.277 32 V CA 0.441 62.766 62.300 0.041 0.000 1.096 32 V CB 0.072 31.921 31.823 0.044 0.000 0.828 32 V HN 0.734 nan 8.190 nan 0.000 0.446 33 A N 0.856 123.694 122.820 0.029 0.000 2.608 33 A HA 0.832 5.152 4.320 -0.000 0.000 0.292 33 A C -1.149 176.444 177.584 0.015 0.000 1.066 33 A CA -0.235 51.836 52.037 0.056 0.000 0.676 33 A CB 1.660 20.800 19.000 0.234 0.000 1.277 33 A HN 1.153 nan 8.150 nan 0.000 0.413 34 I N -0.757 119.799 120.570 -0.022 0.000 2.722 34 I HA 0.808 4.978 4.170 -0.000 0.000 0.295 34 I C -1.310 174.810 176.117 0.005 0.000 1.161 34 I CA -0.723 60.536 61.300 -0.067 0.000 1.032 34 I CB 2.417 40.175 38.000 -0.403 0.000 1.244 34 I HN 0.604 nan 8.210 nan 0.000 0.421 35 N N 3.797 122.559 118.700 0.102 0.000 2.258 35 N HA 0.551 5.291 4.740 -0.000 0.000 0.299 35 N C -1.601 173.988 175.510 0.133 0.000 1.047 35 N CA -0.183 52.931 53.050 0.106 0.000 0.814 35 N CB 2.405 40.993 38.487 0.168 0.000 1.413 35 N HN 0.926 nan 8.380 nan 0.000 0.478 36 D N 1.617 122.080 120.400 0.105 0.000 3.703 36 D HA 0.236 4.876 4.640 -0.000 0.000 0.315 36 D C -0.038 176.315 176.300 0.089 0.000 1.464 36 D CA -0.261 53.822 54.000 0.138 0.000 0.982 36 D CB 0.685 41.601 40.800 0.194 0.000 1.391 36 D HN 0.310 nan 8.370 nan 0.000 0.625 37 L N 0.488 121.764 121.223 0.088 0.000 2.408 37 L HA 0.361 4.701 4.340 -0.000 0.000 0.215 37 L C 1.278 178.175 176.870 0.045 0.000 1.081 37 L CA 0.803 55.675 54.840 0.054 0.000 0.840 37 L CB -0.232 41.858 42.059 0.053 0.000 1.002 37 L HN 0.376 nan 8.230 nan 0.000 0.468 38 G N -1.958 106.879 108.800 0.062 0.000 2.887 38 G HA2 0.452 4.412 3.960 -0.000 0.000 0.277 38 G HA3 0.452 4.412 3.960 -0.000 0.000 0.277 38 G C -1.160 173.766 174.900 0.043 0.000 1.346 38 G CA -0.487 44.644 45.100 0.053 0.000 1.058 38 G HN 0.062 nan 8.290 nan 0.000 0.535 39 D N -0.692 119.732 120.400 0.041 0.000 2.398 39 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 39 D C 1.509 177.830 176.300 0.036 0.000 1.227 39 D CA 0.300 54.316 54.000 0.028 0.000 0.980 39 D CB 0.960 41.775 40.800 0.026 0.000 1.106 39 D HN 0.378 nan 8.370 nan 0.000 0.493 40 A N 0.284 123.116 122.820 0.021 0.000 1.933 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 40 A C 2.138 179.758 177.584 0.059 0.000 1.175 40 A CA 2.400 54.452 52.037 0.024 0.000 0.628 40 A CB -1.196 17.812 19.000 0.015 0.000 0.814 40 A HN 0.521 nan 8.150 nan 0.000 0.444 41 K N -1.136 119.301 120.400 0.061 0.000 2.097 41 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 41 K C 2.102 178.771 176.600 0.115 0.000 1.050 41 K CA 2.104 58.438 56.287 0.079 0.000 0.938 41 K CB -1.692 30.839 32.500 0.052 0.000 0.718 41 K HN 0.472 nan 8.250 nan 0.000 0.442 42 T N 1.364 115.980 114.554 0.102 0.000 2.708 42 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 42 T C 1.808 176.628 174.700 0.201 0.000 1.037 42 T CA 1.302 63.484 62.100 0.137 0.000 1.146 42 T CB -0.270 68.660 68.868 0.104 0.000 0.865 42 T HN 0.554 nan 8.240 nan 0.000 0.435 43 N N 1.281 120.095 118.700 0.190 0.000 2.331 43 N HA 0.035 4.775 4.740 -0.000 0.000 0.180 43 N C 2.063 177.731 175.510 0.265 0.000 1.019 43 N CA 0.976 54.194 53.050 0.280 0.000 0.881 43 N CB -0.241 38.407 38.487 0.269 0.000 0.972 43 N HN 0.387 nan 8.380 nan 0.000 0.435 44 A N 0.976 123.907 122.820 0.186 0.000 1.929 44 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 44 A C 2.056 179.756 177.584 0.194 0.000 1.176 44 A CA 0.974 53.101 52.037 0.151 0.000 0.628 44 A CB -0.808 18.265 19.000 0.122 0.000 0.816 44 A HN 0.360 nan 8.150 nan 0.000 0.444 45 H N 0.043 119.204 119.070 0.152 0.000 2.321 45 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 45 H C 1.726 177.199 175.328 0.241 0.000 1.087 45 H CA 1.888 58.069 56.048 0.221 0.000 1.319 45 H CB -0.060 29.802 29.762 0.166 0.000 1.379 45 H HN 0.415 nan 8.280 nan 0.000 0.501 46 L N 0.016 121.353 121.223 0.190 0.000 2.478 46 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 46 L C 2.364 179.253 176.870 0.030 0.000 1.140 46 L CA 0.665 55.565 54.840 0.099 0.000 0.842 46 L CB -0.121 42.005 42.059 0.112 0.000 0.953 46 L HN 0.221 nan 8.230 nan 0.000 0.452 47 T N -1.333 113.242 114.554 0.035 0.000 2.896 47 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 47 T C 1.838 176.458 174.700 -0.134 0.000 1.050 47 T CA 0.946 63.002 62.100 -0.074 0.000 1.140 47 T CB 0.074 68.907 68.868 -0.059 0.000 0.877 47 T HN 0.162 nan 8.240 nan 0.000 0.457 48 Q N 0.052 119.784 119.800 -0.114 0.000 2.096 48 Q HA 0.055 4.395 4.340 -0.000 0.000 0.197 48 Q C -0.523 175.243 176.000 -0.390 0.000 0.964 48 Q CA 1.171 56.823 55.803 -0.252 0.000 0.838 48 Q CB 0.040 28.559 28.738 -0.364 0.000 0.906 48 Q HN 0.559 nan 8.270 nan 0.000 0.444 49 Y N 0.001 120.244 120.300 -0.096 0.000 2.341 49 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 49 Y C -0.982 174.891 175.900 -0.045 0.000 0.965 49 Y CA -1.303 56.739 58.100 -0.096 0.000 1.108 49 Y CB 1.687 40.007 38.460 -0.233 0.000 1.180 49 Y HN -0.072 nan 8.280 nan 0.000 0.458 50 D N 0.336 120.822 120.400 0.142 0.000 2.934 50 D HA 0.330 4.970 4.640 -0.000 0.000 0.230 50 D C 0.217 176.567 176.300 0.084 0.000 1.204 50 D CA -0.320 53.751 54.000 0.119 0.000 0.873 50 D CB 1.914 42.807 40.800 0.155 0.000 1.645 50 D HN 0.494 nan 8.370 nan 0.000 0.502 51 T N 1.539 116.131 114.554 0.062 0.000 2.639 51 T HA -0.068 4.282 4.350 -0.000 0.000 0.261 51 T C 1.887 176.564 174.700 -0.037 0.000 1.053 51 T CA 1.611 63.724 62.100 0.022 0.000 1.158 51 T CB -0.408 68.479 68.868 0.032 0.000 0.863 51 T HN 0.532 nan 8.240 nan 0.000 0.413 52 A N 1.499 124.269 122.820 -0.082 0.000 1.883 52 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 52 A C 2.002 179.339 177.584 -0.411 0.000 1.186 52 A CA 1.552 53.423 52.037 -0.277 0.000 0.624 52 A CB -0.708 18.058 19.000 -0.389 0.000 0.822 52 A HN 0.662 nan 8.150 nan 0.000 0.444 53 H N -1.402 117.661 119.070 -0.011 0.000 2.705 53 H HA 0.354 4.910 4.556 -0.000 0.000 0.269 53 H C 1.358 176.601 175.328 -0.140 0.000 0.998 53 H CA 0.565 56.567 56.048 -0.077 0.000 1.193 53 H CB 0.062 29.828 29.762 0.007 0.000 1.485 53 H HN 0.701 nan 8.280 nan 0.000 0.521 54 G N 1.583 110.387 108.800 0.007 0.000 2.660 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 54 G C -0.402 174.509 174.900 0.018 0.000 1.345 54 G CA -0.510 44.580 45.100 -0.016 0.000 0.877 54 G HN 0.267 nan 8.290 nan 0.000 0.549 55 K N -0.483 119.909 120.400 -0.013 0.000 2.298 55 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 55 K C 0.227 176.819 176.600 -0.014 0.000 1.032 55 K CA -0.596 55.665 56.287 -0.043 0.000 0.958 55 K CB 0.299 32.749 32.500 -0.082 0.000 0.978 55 K HN 0.503 nan 8.250 nan 0.000 0.472 56 F N 6.984 126.850 119.950 -0.139 0.000 2.602 56 F HA 0.069 4.596 4.527 -0.000 0.000 0.385 56 F C -1.719 174.028 175.800 -0.087 0.000 1.063 56 F CA -1.800 56.148 58.000 -0.085 0.000 1.233 56 F CB 0.525 39.475 39.000 -0.083 0.000 1.067 56 F HN 0.413 nan 8.300 nan 0.000 0.564 57 P HA 0.338 nan 4.420 nan 0.000 0.225 57 P C -0.258 176.612 177.300 -0.717 0.000 1.830 57 P CA 0.157 62.938 63.100 -0.531 0.000 1.051 57 P CB 0.226 31.714 31.700 -0.353 0.000 1.929 58 G N 0.204 108.632 108.800 -0.620 0.000 2.427 58 G HA2 0.220 4.180 3.960 -0.000 0.000 0.306 58 G HA3 0.220 4.180 3.960 -0.000 0.000 0.306 58 G C -1.984 172.921 174.900 0.008 0.000 1.280 58 G CA -0.465 44.428 45.100 -0.344 0.000 0.837 58 G HN 0.189 nan 8.290 nan 0.000 0.482 59 E N -0.669 119.598 120.200 0.111 0.000 2.183 59 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 59 E C -1.306 175.355 176.600 0.101 0.000 0.919 59 E CA -0.567 55.888 56.400 0.093 0.000 0.781 59 E CB 2.342 32.067 29.700 0.042 0.000 1.140 59 E HN 0.252 nan 8.360 nan 0.000 0.402 60 V N 3.172 123.125 119.914 0.066 0.000 2.577 60 V HA 0.381 4.501 4.120 -0.000 0.000 0.303 60 V C -0.181 175.937 176.094 0.039 0.000 1.042 60 V CA -0.462 61.851 62.300 0.022 0.000 0.872 60 V CB 1.616 33.428 31.823 -0.017 0.000 0.998 60 V HN 0.802 nan 8.190 nan 0.000 0.423 61 S N 4.082 119.806 115.700 0.039 0.000 2.806 61 S HA 0.918 5.388 4.470 -0.000 0.000 0.306 61 S C -1.029 173.606 174.600 0.059 0.000 1.167 61 S CA -0.772 57.461 58.200 0.054 0.000 0.847 61 S CB 2.207 65.436 63.200 0.050 0.000 1.216 61 S HN 0.474 nan 8.310 nan 0.000 0.532 62 V N 0.747 120.701 119.914 0.065 0.000 2.962 62 V HA 0.748 4.868 4.120 -0.000 0.000 0.313 62 V C -1.532 174.606 176.094 0.073 0.000 1.099 62 V CA -0.560 61.784 62.300 0.073 0.000 0.971 62 V CB 1.848 33.713 31.823 0.070 0.000 1.028 62 V HN 1.064 nan 8.190 nan 0.000 0.430 63 D N 1.449 121.906 120.400 0.096 0.000 2.337 63 D HA 0.528 5.168 4.640 -0.000 0.000 0.238 63 D C 0.503 176.883 176.300 0.133 0.000 1.331 63 D CA 0.995 55.048 54.000 0.089 0.000 0.967 63 D CB 0.846 41.683 40.800 0.061 0.000 1.382 63 D HN 0.987 nan 8.370 nan 0.000 0.549 64 G N 3.504 112.363 108.800 0.099 0.000 2.602 64 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.310 64 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.310 64 G C 0.629 175.590 174.900 0.101 0.000 1.183 64 G CA 0.484 45.645 45.100 0.102 0.000 0.979 64 G HN 0.521 nan 8.290 nan 0.000 0.545 65 D N 0.902 121.382 120.400 0.133 0.000 2.325 65 D HA 0.319 4.959 4.640 -0.000 0.000 0.234 65 D C -0.163 176.021 176.300 -0.194 0.000 1.122 65 D CA 0.607 54.592 54.000 -0.025 0.000 0.850 65 D CB 0.015 40.761 40.800 -0.091 0.000 0.921 65 D HN 0.314 nan 8.370 nan 0.000 0.513 66 Y N 0.126 120.426 120.300 -0.001 0.000 2.391 66 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 66 Y C -0.135 175.762 175.900 -0.005 0.000 0.965 66 Y CA -1.303 56.796 58.100 -0.002 0.000 1.067 66 Y CB 1.713 40.176 38.460 0.006 0.000 1.199 66 Y HN -0.211 nan 8.280 nan 0.000 0.450 67 L N 4.234 125.512 121.223 0.092 0.000 2.312 67 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 67 L C -1.157 175.765 176.870 0.088 0.000 1.070 67 L CA -0.481 54.391 54.840 0.052 0.000 0.805 67 L CB 0.965 43.004 42.059 -0.034 0.000 1.174 67 L HN 0.389 nan 8.230 nan 0.000 0.434 68 V N 5.733 125.683 119.914 0.060 0.000 2.444 68 V HA 0.556 4.676 4.120 -0.000 0.000 0.294 68 V C -0.579 175.513 176.094 -0.002 0.000 1.022 68 V CA -0.629 61.702 62.300 0.050 0.000 0.850 68 V CB 1.631 33.485 31.823 0.052 0.000 0.992 68 V HN 0.568 nan 8.190 nan 0.000 0.426 69 V N 4.257 124.147 119.914 -0.040 0.000 2.483 69 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 69 V C 0.296 176.299 176.094 -0.151 0.000 1.027 69 V CA -0.843 61.347 62.300 -0.183 0.000 0.855 69 V CB 1.522 33.066 31.823 -0.465 0.000 0.995 69 V HN 0.946 nan 8.190 nan 0.000 0.424 70 N N 3.993 122.657 118.700 -0.061 0.000 2.710 70 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 70 N C 1.233 176.791 175.510 0.081 0.000 1.059 70 N CA 1.947 55.016 53.050 0.032 0.000 0.720 70 N CB -1.014 37.524 38.487 0.085 0.000 0.983 70 N HN 1.491 nan 8.380 nan 0.000 0.544 71 G N -1.626 107.209 108.800 0.058 0.000 2.363 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.238 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.238 71 G C -0.298 174.654 174.900 0.086 0.000 1.062 71 G CA 0.272 45.412 45.100 0.067 0.000 0.629 71 G HN 0.498 nan 8.290 nan 0.000 0.514 72 D N 1.707 122.190 120.400 0.139 0.000 2.425 72 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 72 D C 0.903 177.289 176.300 0.143 0.000 1.147 72 D CA 0.216 54.319 54.000 0.173 0.000 0.879 72 D CB 0.580 41.563 40.800 0.304 0.000 1.179 72 D HN 0.440 nan 8.370 nan 0.000 0.456 73 R N 2.011 122.586 120.500 0.125 0.000 2.297 73 R HA 0.562 4.902 4.340 -0.000 0.000 0.308 73 R C -0.130 176.320 176.300 0.249 0.000 1.029 73 R CA -0.443 55.749 56.100 0.153 0.000 0.929 73 R CB 1.087 31.401 30.300 0.024 0.000 1.046 73 R HN 0.381 nan 8.270 nan 0.000 0.461 74 I N 2.490 123.236 120.570 0.295 0.000 2.499 74 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 74 I C -0.089 176.056 176.117 0.046 0.000 1.048 74 I CA -0.861 60.541 61.300 0.171 0.000 1.062 74 I CB 2.195 40.239 38.000 0.073 0.000 1.238 74 I HN 0.399 nan 8.210 nan 0.000 0.426 75 R N 5.001 125.435 120.500 -0.110 0.000 2.347 75 R HA 0.457 4.797 4.340 -0.000 0.000 0.304 75 R C -1.157 174.964 176.300 -0.299 0.000 1.072 75 R CA -0.295 55.501 56.100 -0.507 0.000 0.980 75 R CB 0.977 31.025 30.300 -0.420 0.000 0.986 75 R HN 0.455 nan 8.270 nan 0.000 0.448 76 V N 7.326 127.039 119.914 -0.334 0.000 2.350 76 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 76 V C 0.020 176.014 176.094 -0.167 0.000 1.028 76 V CA -0.464 61.715 62.300 -0.202 0.000 0.860 76 V CB 1.145 32.874 31.823 -0.156 0.000 0.990 76 V HN 0.663 nan 8.190 nan 0.000 0.453 77 L N 3.726 124.879 121.223 -0.115 0.000 2.331 77 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 77 L C 0.388 177.226 176.870 -0.054 0.000 1.015 77 L CA -0.337 54.442 54.840 -0.102 0.000 0.807 77 L CB 1.681 43.662 42.059 -0.131 0.000 1.293 77 L HN 0.654 nan 8.230 nan 0.000 0.451 78 A N 1.270 124.058 122.820 -0.053 0.000 3.474 78 A HA 0.377 4.697 4.320 -0.000 0.000 0.251 78 A C -0.952 176.613 177.584 -0.030 0.000 1.062 78 A CA -0.400 51.624 52.037 -0.022 0.000 0.945 78 A CB -0.130 18.861 19.000 -0.015 0.000 1.296 78 A HN 0.528 nan 8.150 nan 0.000 0.592 79 N N 0.683 119.361 118.700 -0.037 0.000 2.399 79 N HA 0.261 5.001 4.740 -0.000 0.000 0.280 79 N C 0.790 176.295 175.510 -0.009 0.000 1.008 79 N CA -0.549 52.475 53.050 -0.043 0.000 0.894 79 N CB 1.325 39.758 38.487 -0.088 0.000 1.273 79 N HN 0.381 nan 8.380 nan 0.000 0.486 80 R N 1.175 121.676 120.500 0.002 0.000 2.159 80 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 80 R C 0.191 176.539 176.300 0.080 0.000 1.131 80 R CA 0.755 56.877 56.100 0.037 0.000 0.982 80 R CB -0.262 30.038 30.300 0.001 0.000 0.868 80 R HN 0.475 nan 8.270 nan 0.000 0.453 81 N N 0.909 119.615 118.700 0.010 0.000 2.501 81 N HA 0.121 4.861 4.740 -0.000 0.000 0.245 81 N C -2.127 173.311 175.510 -0.121 0.000 0.974 81 N CA -2.024 51.017 53.050 -0.015 0.000 0.941 81 N CB 1.794 40.270 38.487 -0.018 0.000 1.122 81 N HN -0.185 nan 8.380 nan 0.000 0.507 82 P HA -0.072 nan 4.420 nan 0.000 0.219 82 P C 1.077 178.222 177.300 -0.258 0.000 1.146 82 P CA 0.822 63.711 63.100 -0.351 0.000 0.808 82 P CB 0.284 31.424 31.700 -0.933 0.000 0.779 83 A N 1.066 123.770 122.820 -0.194 0.000 1.916 83 A HA -0.330 3.990 4.320 -0.000 0.000 0.224 83 A C 2.079 179.592 177.584 -0.118 0.000 1.366 83 A CA 3.038 55.004 52.037 -0.119 0.000 0.692 83 A CB -1.295 17.660 19.000 -0.075 0.000 0.841 83 A HN 0.391 nan 8.150 nan 0.000 0.480 84 E N -0.639 119.471 120.200 -0.150 0.000 2.340 84 E HA 0.335 4.685 4.350 -0.000 0.000 0.198 84 E C 0.573 177.012 176.600 -0.268 0.000 0.961 84 E CA -0.090 56.215 56.400 -0.158 0.000 0.905 84 E CB -0.818 28.808 29.700 -0.123 0.000 0.884 84 E HN 0.495 nan 8.360 nan 0.000 0.491 85 L N 3.096 124.081 121.223 -0.397 0.000 2.903 85 L HA -0.088 4.252 4.340 -0.000 0.000 0.325 85 L C -1.652 174.737 176.870 -0.803 0.000 1.225 85 L CA -0.411 54.003 54.840 -0.710 0.000 0.851 85 L CB -0.060 41.344 42.059 -1.093 0.000 1.136 85 L HN 0.174 nan 8.230 nan 0.000 0.534 86 P HA -0.058 nan 4.420 nan 0.000 0.225 86 P C 0.320 177.525 177.300 -0.158 0.000 1.768 86 P CA 0.305 63.206 63.100 -0.331 0.000 0.943 86 P CB -0.234 31.337 31.700 -0.215 0.000 1.936 87 W N 0.910 122.206 121.300 -0.007 0.000 2.407 87 W HA -0.008 4.652 4.660 -0.000 0.000 0.305 87 W C 2.571 179.086 176.519 -0.006 0.000 1.196 87 W CA 0.509 57.850 57.345 -0.006 0.000 1.311 87 W CB -1.122 28.341 29.460 0.006 0.000 1.135 87 W HN 0.147 nan 8.180 nan 0.000 0.514 88 G N 0.592 109.522 108.800 0.217 0.000 2.469 88 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 88 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 88 G C 1.267 176.219 174.900 0.087 0.000 1.150 88 G CA 1.441 46.613 45.100 0.120 0.000 0.763 88 G HN 0.354 nan 8.290 nan 0.000 0.561 89 E N -0.169 120.071 120.200 0.066 0.000 2.110 89 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 89 E C 2.303 178.945 176.600 0.070 0.000 0.988 89 E CA 0.495 56.923 56.400 0.046 0.000 0.804 89 E CB -0.175 29.532 29.700 0.012 0.000 0.745 89 E HN 0.462 nan 8.360 nan 0.000 0.458 90 L N -0.493 120.798 121.223 0.113 0.000 2.558 90 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 90 L C 1.147 178.079 176.870 0.104 0.000 1.128 90 L CA 0.328 55.244 54.840 0.127 0.000 0.868 90 L CB 0.129 42.306 42.059 0.198 0.000 1.006 90 L HN 0.371 nan 8.230 nan 0.000 0.454 91 G N 0.970 109.827 108.800 0.094 0.000 2.256 91 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.272 91 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.272 91 G C -0.029 174.892 174.900 0.034 0.000 1.076 91 G CA -0.060 45.075 45.100 0.058 0.000 0.882 91 G HN 0.093 nan 8.290 nan 0.000 0.497 92 V N 0.970 120.911 119.914 0.044 0.000 2.432 92 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 92 V C 1.309 177.351 176.094 -0.087 0.000 1.046 92 V CA 0.161 62.429 62.300 -0.053 0.000 0.945 92 V CB 1.248 32.981 31.823 -0.149 0.000 0.992 92 V HN 0.439 nan 8.190 nan 0.000 0.471 93 D N 3.455 123.792 120.400 -0.106 0.000 2.110 93 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 93 D C 0.347 176.562 176.300 -0.141 0.000 0.975 93 D CA 1.286 55.228 54.000 -0.097 0.000 0.839 93 D CB 0.477 41.227 40.800 -0.083 0.000 0.996 93 D HN 0.379 nan 8.370 nan 0.000 0.464 94 V N 2.147 121.942 119.914 -0.198 0.000 2.483 94 V HA 0.209 4.329 4.120 -0.000 0.000 0.297 94 V C -0.021 175.857 176.094 -0.359 0.000 1.027 94 V CA -0.737 61.423 62.300 -0.233 0.000 0.855 94 V CB 2.429 34.134 31.823 -0.196 0.000 0.995 94 V HN -0.163 nan 8.190 nan 0.000 0.424 95 V N 6.190 125.839 119.914 -0.441 0.000 2.432 95 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 95 V C 0.296 176.144 176.094 -0.410 0.000 1.043 95 V CA -0.263 61.675 62.300 -0.605 0.000 0.925 95 V CB 1.394 32.676 31.823 -0.902 0.000 0.985 95 V HN 0.828 nan 8.190 nan 0.000 0.466 96 M N 4.314 123.711 119.600 -0.339 0.000 2.108 96 M HA 0.284 4.764 4.480 -0.000 0.000 0.347 96 M C 0.009 176.209 176.300 -0.166 0.000 1.326 96 M CA -0.303 54.871 55.300 -0.209 0.000 1.126 96 M CB 0.654 33.156 32.600 -0.164 0.000 1.606 96 M HN 0.603 nan 8.290 nan 0.000 0.462 97 E N 3.121 123.256 120.200 -0.107 0.000 2.001 97 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 97 E C -0.856 175.820 176.600 0.126 0.000 1.045 97 E CA -0.251 56.151 56.400 0.005 0.000 0.833 97 E CB 0.260 30.002 29.700 0.069 0.000 1.077 97 E HN 0.721 nan 8.360 nan 0.000 0.397 98 C N 3.409 122.807 119.300 0.164 0.000 2.969 98 C HA 0.165 4.625 4.460 -0.000 0.000 0.260 98 C C 1.655 176.788 174.990 0.239 0.000 1.618 98 C CA 0.220 59.351 59.018 0.188 0.000 1.774 98 C CB -1.183 26.650 27.740 0.154 0.000 3.063 98 C HN 0.835 nan 8.230 nan 0.000 0.506 99 T N -2.375 112.378 114.554 0.332 0.000 2.978 99 T HA 0.259 4.609 4.350 -0.000 0.000 0.262 99 T C 1.788 176.716 174.700 0.380 0.000 1.063 99 T CA 1.568 63.917 62.100 0.415 0.000 1.140 99 T CB -0.173 69.058 68.868 0.605 0.000 0.886 99 T HN 1.117 nan 8.240 nan 0.000 0.470 100 G N 0.493 109.443 108.800 0.250 0.000 2.141 100 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 100 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 100 G C 0.317 175.057 174.900 -0.266 0.000 0.982 100 G CA 0.183 45.279 45.100 -0.006 0.000 0.662 100 G HN 0.549 nan 8.290 nan 0.000 0.527 101 F N -0.832 119.072 119.950 -0.077 0.000 2.746 101 F HA 0.508 5.035 4.527 0.000 0.000 0.320 101 F C 0.600 175.985 175.800 -0.691 0.000 1.097 101 F CA -0.515 57.234 58.000 -0.418 0.000 1.195 101 F CB 0.642 39.262 39.000 -0.634 0.000 1.056 101 F HN 0.096 nan 8.300 nan 0.000 0.562 102 F N -0.218 119.861 119.950 0.215 0.000 2.577 102 F HA 0.206 4.733 4.527 0.000 0.000 0.342 102 F C 1.195 177.070 175.800 0.124 0.000 1.479 102 F CA -0.571 57.528 58.000 0.166 0.000 1.110 102 F CB -0.054 39.064 39.000 0.197 0.000 1.306 102 F HN -0.148 nan 8.300 nan 0.000 0.554 103 T N -3.670 110.984 114.554 0.166 0.000 3.081 103 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 103 T C 0.877 175.638 174.700 0.101 0.000 1.100 103 T CA 0.295 62.466 62.100 0.118 0.000 1.038 103 T CB -0.111 68.787 68.868 0.050 0.000 0.962 103 T HN 0.254 nan 8.240 nan 0.000 0.516 104 S N 0.379 116.144 115.700 0.108 0.000 2.646 104 S HA 0.418 4.888 4.470 -0.000 0.000 0.276 104 S C 1.034 175.699 174.600 0.108 0.000 1.222 104 S CA -0.952 57.301 58.200 0.089 0.000 1.014 104 S CB 2.155 65.398 63.200 0.073 0.000 0.991 104 S HN 0.297 nan 8.310 nan 0.000 0.533 105 K N 0.730 121.179 120.400 0.082 0.000 2.097 105 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 105 K C 1.929 178.582 176.600 0.088 0.000 1.049 105 K CA 1.448 57.784 56.287 0.081 0.000 0.933 105 K CB -0.217 32.318 32.500 0.058 0.000 0.717 105 K HN 0.814 nan 8.250 nan 0.000 0.442 106 E N 0.865 121.114 120.200 0.081 0.000 2.017 106 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 106 E C 1.860 178.522 176.600 0.104 0.000 0.997 106 E CA 1.628 58.074 56.400 0.078 0.000 0.804 106 E CB 0.090 29.829 29.700 0.064 0.000 0.757 106 E HN 0.273 nan 8.360 nan 0.000 0.448 107 K N -0.008 120.476 120.400 0.139 0.000 2.103 107 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 107 K C 2.015 178.771 176.600 0.260 0.000 1.048 107 K CA 1.179 57.600 56.287 0.224 0.000 0.930 107 K CB -0.124 32.532 32.500 0.261 0.000 0.716 107 K HN 0.098 nan 8.250 nan 0.000 0.444 108 A N 0.612 123.570 122.820 0.231 0.000 2.066 108 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 108 A C 1.996 179.662 177.584 0.136 0.000 1.157 108 A CA 1.150 53.317 52.037 0.216 0.000 0.670 108 A CB -0.268 18.871 19.000 0.231 0.000 0.804 108 A HN 0.128 nan 8.150 nan 0.000 0.453 109 S N -0.184 115.575 115.700 0.098 0.000 2.500 109 S HA 0.017 4.487 4.470 -0.000 0.000 0.239 109 S C 2.007 176.627 174.600 0.032 0.000 0.989 109 S CA 0.735 58.979 58.200 0.073 0.000 0.951 109 S CB -0.305 62.933 63.200 0.063 0.000 0.759 109 S HN 0.767 nan 8.310 nan 0.000 0.523 110 A N 0.832 123.628 122.820 -0.039 0.000 2.131 110 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 110 A C 1.668 179.151 177.584 -0.168 0.000 1.158 110 A CA 1.173 53.135 52.037 -0.126 0.000 0.665 110 A CB -0.572 18.309 19.000 -0.198 0.000 0.795 110 A HN 0.563 nan 8.150 nan 0.000 0.460 111 H N -1.049 118.054 119.070 0.054 0.000 2.403 111 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 111 H C 1.779 177.207 175.328 0.167 0.000 1.059 111 H CA 1.198 57.349 56.048 0.171 0.000 1.363 111 H CB -0.149 29.647 29.762 0.056 0.000 1.410 111 H HN 0.348 nan 8.280 nan 0.000 0.528 112 L N 1.171 122.504 121.223 0.184 0.000 2.042 112 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 112 L C 2.344 179.277 176.870 0.105 0.000 1.076 112 L CA 1.422 56.334 54.840 0.120 0.000 0.749 112 L CB -0.852 41.254 42.059 0.079 0.000 0.893 112 L HN 0.026 nan 8.230 nan 0.000 0.432 113 K N -0.070 120.377 120.400 0.077 0.000 2.097 113 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 113 K C 2.046 178.679 176.600 0.056 0.000 1.049 113 K CA 1.166 57.481 56.287 0.047 0.000 0.933 113 K CB -1.039 31.468 32.500 0.012 0.000 0.717 113 K HN 0.343 nan 8.250 nan 0.000 0.442 114 G N -1.237 107.624 108.800 0.100 0.000 2.535 114 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 114 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 114 G C 0.911 175.907 174.900 0.160 0.000 1.122 114 G CA 0.977 46.129 45.100 0.088 0.000 0.769 114 G HN 0.477 nan 8.290 nan 0.000 0.549 115 G N -1.879 107.037 108.800 0.194 0.000 2.184 115 G HA2 0.191 4.151 3.960 -0.000 0.000 0.206 115 G HA3 0.191 4.151 3.960 -0.000 0.000 0.206 115 G C 0.408 175.419 174.900 0.184 0.000 0.995 115 G CA 0.216 45.413 45.100 0.161 0.000 0.651 115 G HN 1.281 nan 8.290 nan 0.000 0.511 116 A N -0.095 122.864 122.820 0.231 0.000 2.388 116 A HA 0.750 5.070 4.320 -0.000 0.000 0.257 116 A C 1.249 178.851 177.584 0.030 0.000 1.095 116 A CA 0.946 53.026 52.037 0.072 0.000 0.791 116 A CB 0.624 19.561 19.000 -0.105 0.000 1.029 116 A HN 0.170 nan 8.150 nan 0.000 0.489 117 K N 0.471 120.862 120.400 -0.014 0.000 2.044 117 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 117 K C 0.144 176.735 176.600 -0.015 0.000 1.049 117 K CA 1.568 57.851 56.287 -0.008 0.000 0.945 117 K CB 0.007 32.497 32.500 -0.017 0.000 0.724 117 K HN 0.722 nan 8.250 nan 0.000 0.440 118 K N -0.379 119.991 120.400 -0.051 0.000 2.477 118 K HA 0.504 4.824 4.320 -0.000 0.000 0.255 118 K C -1.316 175.227 176.600 -0.095 0.000 0.952 118 K CA -0.858 55.401 56.287 -0.047 0.000 0.826 118 K CB 3.017 35.493 32.500 -0.039 0.000 1.331 118 K HN -0.302 nan 8.250 nan 0.000 0.437 119 V N 2.550 122.426 119.914 -0.065 0.000 2.769 119 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 119 V C -0.540 175.511 176.094 -0.071 0.000 1.061 119 V CA -0.884 61.357 62.300 -0.099 0.000 0.931 119 V CB 1.867 33.666 31.823 -0.039 0.000 1.010 119 V HN 0.617 nan 8.190 nan 0.000 0.433 120 I N 4.475 124.986 120.570 -0.098 0.000 2.382 120 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 120 I C -0.457 175.643 176.117 -0.028 0.000 1.002 120 I CA -0.379 60.882 61.300 -0.065 0.000 1.135 120 I CB 1.627 39.565 38.000 -0.103 0.000 1.288 120 I HN 0.415 nan 8.210 nan 0.000 0.448 121 I N 5.227 125.812 120.570 0.026 0.000 2.396 121 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 121 I C 1.290 177.480 176.117 0.123 0.000 1.056 121 I CA 0.049 61.399 61.300 0.083 0.000 1.365 121 I CB 1.304 39.365 38.000 0.102 0.000 1.407 121 I HN 0.667 nan 8.210 nan 0.000 0.509 122 S N 5.063 120.864 115.700 0.169 0.000 2.871 122 S HA 0.518 4.988 4.470 -0.000 0.000 0.254 122 S C 0.179 175.003 174.600 0.374 0.000 1.088 122 S CA -0.211 58.184 58.200 0.325 0.000 1.166 122 S CB -0.325 63.051 63.200 0.294 0.000 0.826 122 S HN 0.762 nan 8.310 nan 0.000 0.471 123 A N 0.719 123.696 122.820 0.261 0.000 2.566 123 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 123 A C -3.336 174.319 177.584 0.117 0.000 1.071 123 A CA -1.649 50.468 52.037 0.133 0.000 0.658 123 A CB 0.047 19.085 19.000 0.062 0.000 1.285 123 A HN 0.246 nan 8.150 nan 0.000 0.427 124 P HA 0.301 nan 4.420 nan 0.000 0.264 124 P C 0.455 177.785 177.300 0.049 0.000 1.193 124 P CA 0.813 63.944 63.100 0.053 0.000 0.763 124 P CB 0.538 32.252 31.700 0.025 0.000 0.810 125 G N 2.573 111.402 108.800 0.048 0.000 2.562 125 G HA2 0.481 4.441 3.960 -0.000 0.000 0.275 125 G HA3 0.481 4.441 3.960 -0.000 0.000 0.275 125 G C 0.453 175.373 174.900 0.032 0.000 1.196 125 G CA -0.347 44.779 45.100 0.044 0.000 0.908 125 G HN 0.572 nan 8.290 nan 0.000 0.524 126 G N -1.622 107.198 108.800 0.034 0.000 2.631 126 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 126 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 126 G C 1.274 176.186 174.900 0.020 0.000 1.302 126 G CA 0.544 45.660 45.100 0.026 0.000 1.002 126 G HN 0.950 nan 8.290 nan 0.000 0.519 127 K N -0.700 119.710 120.400 0.017 0.000 2.442 127 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 127 K C 1.729 178.336 176.600 0.013 0.000 1.042 127 K CA 2.041 58.336 56.287 0.012 0.000 0.958 127 K CB -0.507 32.000 32.500 0.011 0.000 0.766 127 K HN 0.705 nan 8.250 nan 0.000 0.474 128 D N -0.374 120.037 120.400 0.019 0.000 2.354 128 D HA -0.016 4.624 4.640 -0.000 0.000 0.209 128 D C 0.951 177.262 176.300 0.018 0.000 1.015 128 D CA 0.547 54.559 54.000 0.021 0.000 0.867 128 D CB -1.153 39.664 40.800 0.029 0.000 0.933 128 D HN 0.365 nan 8.370 nan 0.000 0.520 129 V N -0.712 119.210 119.914 0.013 0.000 3.178 129 V HA 0.015 4.135 4.120 -0.000 0.000 0.306 129 V C 0.859 176.932 176.094 -0.034 0.000 1.107 129 V CA -0.009 62.291 62.300 -0.000 0.000 1.195 129 V CB 0.531 32.354 31.823 -0.001 0.000 0.993 129 V HN -0.232 nan 8.190 nan 0.000 0.493 130 D N 1.943 122.303 120.400 -0.067 0.000 2.123 130 D HA 0.302 4.942 4.640 -0.000 0.000 0.200 130 D C 0.705 176.799 176.300 -0.342 0.000 0.976 130 D CA 2.068 55.978 54.000 -0.149 0.000 0.831 130 D CB 0.057 40.786 40.800 -0.118 0.000 0.974 130 D HN 1.099 nan 8.370 nan 0.000 0.469 131 A N -1.061 121.576 122.820 -0.305 0.000 2.606 131 A HA 0.621 4.941 4.320 -0.000 0.000 0.293 131 A C -1.007 176.511 177.584 -0.110 0.000 1.082 131 A CA -0.639 51.252 52.037 -0.242 0.000 0.685 131 A CB 1.555 20.346 19.000 -0.349 0.000 1.284 131 A HN -0.083 nan 8.150 nan 0.000 0.408 132 T N 2.298 116.815 114.554 -0.061 0.000 2.786 132 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 132 T C -0.618 174.081 174.700 -0.000 0.000 0.992 132 T CA -0.212 61.879 62.100 -0.015 0.000 0.954 132 T CB 0.552 69.420 68.868 -0.000 0.000 0.934 132 T HN 0.411 nan 8.240 nan 0.000 0.440 133 I N 3.666 124.249 120.570 0.020 0.000 2.418 133 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 133 I C -0.224 175.928 176.117 0.057 0.000 1.008 133 I CA -1.078 60.245 61.300 0.038 0.000 1.104 133 I CB 1.662 39.692 38.000 0.051 0.000 1.264 133 I HN 0.334 nan 8.210 nan 0.000 0.438 134 V N 7.510 127.459 119.914 0.059 0.000 2.348 134 V HA 0.193 4.313 4.120 -0.000 0.000 0.270 134 V C -0.165 175.980 176.094 0.085 0.000 1.037 134 V CA -0.719 61.623 62.300 0.071 0.000 0.872 134 V CB 0.867 32.721 31.823 0.051 0.000 1.002 134 V HN 0.542 nan 8.190 nan 0.000 0.464 135 Y N 4.193 124.464 120.300 -0.050 0.000 2.511 135 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 135 Y C 1.344 177.186 175.900 -0.097 0.000 1.177 135 Y CA 1.558 59.578 58.100 -0.133 0.000 1.422 135 Y CB 0.987 39.301 38.460 -0.243 0.000 1.271 135 Y HN 0.872 nan 8.280 nan 0.000 0.550 136 G N 2.738 111.233 108.800 -0.507 0.000 2.195 136 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 136 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 136 G C 0.221 175.137 174.900 0.027 0.000 0.984 136 G CA 0.387 45.408 45.100 -0.131 0.000 0.633 136 G HN 0.705 nan 8.290 nan 0.000 0.525 137 V N 0.445 120.392 119.914 0.054 0.000 3.102 137 V HA 0.235 4.355 4.120 -0.000 0.000 0.225 137 V C 1.362 177.449 176.094 -0.012 0.000 1.301 137 V CA 1.442 63.752 62.300 0.017 0.000 1.308 137 V CB 0.473 32.302 31.823 0.010 0.000 1.129 137 V HN 0.629 nan 8.190 nan 0.000 0.502 138 N N 0.239 118.947 118.700 0.013 0.000 2.377 138 N HA -0.008 4.732 4.740 -0.000 0.000 0.259 138 N C 1.186 176.673 175.510 -0.037 0.000 1.332 138 N CA 0.027 53.053 53.050 -0.039 0.000 0.877 138 N CB -0.435 38.040 38.487 -0.020 0.000 1.299 138 N HN 0.689 nan 8.380 nan 0.000 0.501 139 H N -0.569 118.412 119.070 -0.148 0.000 2.495 139 H HA 0.082 4.638 4.556 -0.000 0.000 0.287 139 H C 0.022 175.301 175.328 -0.082 0.000 1.033 139 H CA 0.615 56.587 56.048 -0.127 0.000 1.307 139 H CB -0.253 29.360 29.762 -0.248 0.000 1.401 139 H HN -0.002 nan 8.280 nan 0.000 0.555 140 D N 1.453 121.541 120.400 -0.520 0.000 2.357 140 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 140 D C 2.104 178.331 176.300 -0.122 0.000 0.973 140 D CA 1.158 54.970 54.000 -0.314 0.000 0.912 140 D CB -0.104 40.508 40.800 -0.314 0.000 0.900 140 D HN 0.514 nan 8.370 nan 0.000 0.501 141 V N -1.971 117.903 119.914 -0.066 0.000 3.623 141 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 141 V C 0.777 176.937 176.094 0.110 0.000 1.248 141 V CA -0.099 62.208 62.300 0.012 0.000 1.156 141 V CB -0.768 31.061 31.823 0.010 0.000 0.870 141 V HN -0.061 nan 8.190 nan 0.000 0.453 142 L N 2.044 123.329 121.223 0.103 0.000 2.380 142 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 142 L C 0.293 177.233 176.870 0.117 0.000 1.138 142 L CA 0.200 55.168 54.840 0.214 0.000 0.832 142 L CB 0.769 42.922 42.059 0.157 0.000 1.124 142 L HN 0.144 nan 8.230 nan 0.000 0.454 143 K N 1.660 122.087 120.400 0.045 0.000 2.375 143 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 143 K C 0.436 176.922 176.600 -0.189 0.000 0.942 143 K CA -0.548 55.613 56.287 -0.210 0.000 0.806 143 K CB 1.966 34.179 32.500 -0.478 0.000 1.227 143 K HN 0.566 nan 8.250 nan 0.000 0.430 144 A N 1.774 124.523 122.820 -0.117 0.000 2.032 144 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 144 A C 1.565 179.100 177.584 -0.081 0.000 1.165 144 A CA 2.080 54.075 52.037 -0.070 0.000 0.645 144 A CB -0.541 18.428 19.000 -0.050 0.000 0.807 144 A HN 0.825 nan 8.150 nan 0.000 0.453 145 E N -0.541 119.565 120.200 -0.157 0.000 2.427 145 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 145 E C -0.002 176.562 176.600 -0.060 0.000 1.028 145 E CA 0.159 56.489 56.400 -0.117 0.000 0.864 145 E CB -0.502 29.119 29.700 -0.132 0.000 0.813 145 E HN 0.817 nan 8.360 nan 0.000 0.514 146 H N 0.906 119.978 119.070 0.002 0.000 2.767 146 H HA 0.080 4.636 4.556 0.000 0.000 0.316 146 H C 0.899 176.228 175.328 0.001 0.000 1.059 146 H CA 0.401 56.451 56.048 0.004 0.000 1.461 146 H CB 1.280 31.045 29.762 0.005 0.000 1.475 146 H HN 0.232 nan 8.280 nan 0.000 0.531 147 T N -0.546 114.087 114.554 0.132 0.000 2.978 147 T HA 0.149 4.499 4.350 -0.000 0.000 0.248 147 T C 0.304 175.032 174.700 0.046 0.000 1.018 147 T CA -0.111 62.029 62.100 0.067 0.000 1.026 147 T CB 0.421 69.320 68.868 0.052 0.000 1.032 147 T HN 0.251 nan 8.240 nan 0.000 0.485 148 V N 3.637 123.580 119.914 0.048 0.000 2.445 148 V HA 0.533 4.653 4.120 -0.000 0.000 0.283 148 V C -0.411 175.690 176.094 0.010 0.000 1.014 148 V CA -1.280 61.038 62.300 0.031 0.000 0.852 148 V CB 1.132 32.985 31.823 0.049 0.000 1.021 148 V HN 0.612 nan 8.190 nan 0.000 0.435 149 I N 1.099 121.667 120.570 -0.004 0.000 2.863 149 I HA 0.869 5.039 4.170 -0.000 0.000 0.311 149 I C 0.056 176.174 176.117 0.001 0.000 1.026 149 I CA -0.425 60.861 61.300 -0.024 0.000 1.077 149 I CB 2.276 40.252 38.000 -0.040 0.000 1.262 149 I HN 0.471 nan 8.210 nan 0.000 0.461 150 S N 1.904 117.608 115.700 0.007 0.000 2.525 150 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 150 S C 0.192 174.818 174.600 0.043 0.000 1.152 150 S CA -0.578 57.647 58.200 0.042 0.000 1.072 150 S CB 1.050 64.281 63.200 0.052 0.000 1.027 150 S HN 0.780 nan 8.310 nan 0.000 0.500 151 N N 2.577 121.322 118.700 0.076 0.000 2.276 151 N HA 0.411 5.151 4.740 -0.000 0.000 0.212 151 N C 0.450 176.082 175.510 0.204 0.000 1.127 151 N CA 0.748 53.826 53.050 0.047 0.000 0.834 151 N CB -0.199 38.206 38.487 -0.136 0.000 1.014 151 N HN 0.975 nan 8.380 nan 0.000 0.491 152 A N -0.777 122.163 122.820 0.201 0.000 6.226 152 A HA -0.160 4.160 4.320 -0.000 0.000 0.254 152 A C 0.247 178.000 177.584 0.281 0.000 2.160 152 A CA 0.573 52.730 52.037 0.200 0.000 0.705 152 A CB -2.014 17.081 19.000 0.159 0.000 1.036 152 A HN 0.762 nan 8.150 nan 0.000 0.366 153 S N -1.546 114.240 115.700 0.144 0.000 2.704 153 S HA 0.531 5.001 4.470 -0.000 0.000 0.305 153 S C 1.479 176.052 174.600 -0.045 0.000 1.107 153 S CA 0.254 58.406 58.200 -0.079 0.000 0.993 153 S CB 0.913 64.070 63.200 -0.071 0.000 1.110 153 S HN 2.438 nan 8.310 nan 0.000 0.534 154 C N 0.381 119.489 119.300 -0.320 0.000 2.385 154 C HA -0.117 4.343 4.460 -0.000 0.000 0.275 154 C C 2.464 177.470 174.990 0.026 0.000 1.199 154 C CA 1.597 60.643 59.018 0.046 0.000 1.782 154 C CB -2.418 25.423 27.740 0.168 0.000 2.068 154 C HN 0.915 nan 8.230 nan 0.000 0.471 155 T N 1.010 115.563 114.554 -0.001 0.000 2.770 155 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 155 T C 1.894 176.476 174.700 -0.198 0.000 1.039 155 T CA 2.223 64.196 62.100 -0.212 0.000 1.142 155 T CB -0.690 68.183 68.868 0.008 0.000 0.868 155 T HN 0.716 nan 8.240 nan 0.000 0.435 156 T N 2.379 116.893 114.554 -0.066 0.000 2.720 156 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 156 T C 1.909 176.594 174.700 -0.025 0.000 1.037 156 T CA 1.398 63.478 62.100 -0.034 0.000 1.144 156 T CB -0.497 68.381 68.868 0.017 0.000 0.864 156 T HN 0.372 nan 8.240 nan 0.000 0.444 157 N N -0.076 118.638 118.700 0.023 0.000 2.309 157 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 157 N C 1.944 177.431 175.510 -0.039 0.000 1.018 157 N CA 0.697 53.775 53.050 0.047 0.000 0.876 157 N CB -0.307 38.282 38.487 0.170 0.000 0.972 157 N HN 0.444 nan 8.380 nan 0.000 0.434 158 C N -0.635 118.545 119.300 -0.201 0.000 2.505 158 C HA 0.219 4.679 4.460 -0.000 0.000 0.279 158 C C 2.336 177.216 174.990 -0.184 0.000 1.316 158 C CA -0.022 58.827 59.018 -0.282 0.000 1.720 158 C CB -1.021 26.231 27.740 -0.814 0.000 2.050 158 C HN 0.439 nan 8.230 nan 0.000 0.493 159 L N 2.206 123.317 121.223 -0.187 0.000 2.044 159 L HA 0.229 4.569 4.340 -0.000 0.000 0.205 159 L C 2.704 179.530 176.870 -0.072 0.000 1.075 159 L CA 2.450 57.219 54.840 -0.119 0.000 0.747 159 L CB -1.141 40.849 42.059 -0.115 0.000 0.903 159 L HN 0.342 nan 8.230 nan 0.000 0.435 160 A N 0.429 123.214 122.820 -0.058 0.000 1.884 160 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 160 A C -0.070 177.493 177.584 -0.035 0.000 1.197 160 A CA 2.438 54.451 52.037 -0.041 0.000 0.637 160 A CB -2.212 16.776 19.000 -0.020 0.000 0.827 160 A HN 0.496 nan 8.150 nan 0.000 0.450 161 P HA -0.003 nan 4.420 nan 0.000 0.231 161 P C 1.582 178.878 177.300 -0.008 0.000 1.168 161 P CA 0.285 63.381 63.100 -0.006 0.000 0.779 161 P CB -0.016 31.697 31.700 0.022 0.000 0.844 162 L N -0.637 120.583 121.223 -0.006 0.000 2.027 162 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 162 L C 2.034 178.883 176.870 -0.034 0.000 1.074 162 L CA 1.645 56.495 54.840 0.017 0.000 0.745 162 L CB -0.591 41.490 42.059 0.037 0.000 0.898 162 L HN -0.132 nan 8.230 nan 0.000 0.433 163 V N -0.219 119.652 119.914 -0.072 0.000 3.052 163 V HA -0.179 3.941 4.120 -0.000 0.000 0.254 163 V C 2.488 178.493 176.094 -0.147 0.000 1.100 163 V CA 1.243 63.456 62.300 -0.144 0.000 1.112 163 V CB -0.099 31.629 31.823 -0.158 0.000 0.738 163 V HN 0.431 nan 8.190 nan 0.000 0.469 164 K N 0.915 121.257 120.400 -0.098 0.000 1.985 164 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 164 K C -0.304 176.244 176.600 -0.086 0.000 1.047 164 K CA 1.927 58.163 56.287 -0.085 0.000 0.932 164 K CB -1.186 31.280 32.500 -0.058 0.000 0.716 164 K HN 0.411 nan 8.250 nan 0.000 0.439 165 P HA -0.163 nan 4.420 nan 0.000 0.219 165 P C 1.460 178.713 177.300 -0.079 0.000 1.146 165 P CA 1.296 64.352 63.100 -0.074 0.000 0.808 165 P CB -0.071 31.581 31.700 -0.080 0.000 0.779 166 L N -0.844 120.317 121.223 -0.103 0.000 2.109 166 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 166 L C 2.473 179.271 176.870 -0.120 0.000 1.086 166 L CA 1.390 56.172 54.840 -0.096 0.000 0.760 166 L CB -0.938 41.035 42.059 -0.142 0.000 0.910 166 L HN 0.023 nan 8.230 nan 0.000 0.437 167 N N 0.011 118.611 118.700 -0.166 0.000 2.270 167 N HA -0.174 4.566 4.740 -0.000 0.000 0.181 167 N C 1.415 176.881 175.510 -0.074 0.000 1.016 167 N CA 1.100 54.069 53.050 -0.136 0.000 0.870 167 N CB 0.100 38.497 38.487 -0.149 0.000 0.979 167 N HN 0.150 nan 8.380 nan 0.000 0.431 168 D N -0.329 120.031 120.400 -0.066 0.000 2.144 168 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 168 D C 1.510 177.791 176.300 -0.032 0.000 0.978 168 D CA 1.102 55.075 54.000 -0.046 0.000 0.833 168 D CB 0.094 40.866 40.800 -0.046 0.000 0.961 168 D HN 0.186 nan 8.370 nan 0.000 0.470 169 K N -0.685 119.699 120.400 -0.028 0.000 2.287 169 K HA 0.309 4.629 4.320 -0.000 0.000 0.199 169 K C 1.923 178.527 176.600 0.007 0.000 1.061 169 K CA 0.181 56.460 56.287 -0.012 0.000 0.976 169 K CB 0.609 33.100 32.500 -0.015 0.000 0.898 169 K HN 0.070 nan 8.250 nan 0.000 0.492 170 I N -1.289 119.294 120.570 0.021 0.000 3.300 170 I HA 0.235 4.405 4.170 -0.000 0.000 0.279 170 I C 0.125 176.274 176.117 0.053 0.000 1.172 170 I CA 0.237 61.570 61.300 0.056 0.000 1.431 170 I CB 0.662 38.736 38.000 0.124 0.000 1.240 170 I HN 0.193 nan 8.210 nan 0.000 0.453 171 G N 2.640 111.456 108.800 0.026 0.000 3.355 171 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 171 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 171 G C -1.096 173.826 174.900 0.038 0.000 1.097 171 G CA -0.792 44.317 45.100 0.014 0.000 0.881 171 G HN 0.188 nan 8.290 nan 0.000 0.550 172 L N 1.882 123.077 121.223 -0.046 0.000 2.280 172 L HA 0.713 5.053 4.340 -0.000 0.000 0.287 172 L C 1.250 178.129 176.870 0.015 0.000 1.023 172 L CA -0.752 54.053 54.840 -0.059 0.000 0.819 172 L CB 1.369 43.229 42.059 -0.332 0.000 1.212 172 L HN 0.799 nan 8.230 nan 0.000 0.420 173 E N 2.648 122.903 120.200 0.093 0.000 2.014 173 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 173 E C 0.270 176.900 176.600 0.050 0.000 0.980 173 E CA 1.569 58.006 56.400 0.062 0.000 0.807 173 E CB 0.293 30.036 29.700 0.071 0.000 0.770 173 E HN 0.736 nan 8.360 nan 0.000 0.451 174 T N -3.487 111.116 114.554 0.082 0.000 2.816 174 T HA 0.779 5.129 4.350 -0.000 0.000 0.299 174 T C -0.126 174.642 174.700 0.113 0.000 1.230 174 T CA -0.585 61.554 62.100 0.065 0.000 1.007 174 T CB 1.673 70.572 68.868 0.051 0.000 1.289 174 T HN 0.262 nan 8.240 nan 0.000 0.508 175 G N 0.001 108.851 108.800 0.083 0.000 2.720 175 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 175 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 175 G C -2.097 172.844 174.900 0.069 0.000 1.437 175 G CA -0.914 44.255 45.100 0.115 0.000 0.886 175 G HN 0.878 nan 8.290 nan 0.000 0.509 176 L N 1.290 122.556 121.223 0.071 0.000 2.431 176 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 176 L C -0.397 176.472 176.870 -0.001 0.000 0.978 176 L CA -0.714 54.148 54.840 0.037 0.000 0.822 176 L CB 2.634 44.721 42.059 0.047 0.000 1.310 176 L HN 0.527 nan 8.230 nan 0.000 0.409 177 M N 2.048 121.620 119.600 -0.047 0.000 2.383 177 M HA 0.533 5.013 4.480 -0.000 0.000 0.325 177 M C -1.323 174.825 176.300 -0.253 0.000 1.092 177 M CA -0.129 55.108 55.300 -0.105 0.000 0.961 177 M CB 2.077 34.629 32.600 -0.081 0.000 1.672 177 M HN 0.527 nan 8.290 nan 0.000 0.438 178 T N 2.495 116.882 114.554 -0.277 0.000 2.792 178 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 178 T C -0.678 173.893 174.700 -0.217 0.000 0.990 178 T CA -0.357 61.497 62.100 -0.409 0.000 0.960 178 T CB 1.518 70.140 68.868 -0.411 0.000 0.939 178 T HN 0.695 nan 8.240 nan 0.000 0.439 179 T N 3.633 118.095 114.554 -0.154 0.000 2.797 179 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 179 T C -0.368 174.337 174.700 0.009 0.000 0.991 179 T CA -0.728 61.360 62.100 -0.020 0.000 0.979 179 T CB 0.049 68.982 68.868 0.109 0.000 0.943 179 T HN 0.458 nan 8.240 nan 0.000 0.444 180 I N 6.132 126.698 120.570 -0.008 0.000 2.307 180 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 180 I C 0.171 176.302 176.117 0.023 0.000 1.021 180 I CA -0.809 60.492 61.300 0.001 0.000 1.224 180 I CB 0.542 38.511 38.000 -0.051 0.000 1.376 180 I HN 0.528 nan 8.210 nan 0.000 0.470 181 H N 5.508 124.554 119.070 -0.040 0.000 2.524 181 H HA 0.591 5.147 4.556 0.000 0.000 0.353 181 H C -0.514 174.769 175.328 -0.075 0.000 1.136 181 H CA -0.660 55.349 56.048 -0.065 0.000 1.193 181 H CB 2.137 31.891 29.762 -0.013 0.000 1.558 181 H HN 0.703 nan 8.280 nan 0.000 0.515 182 A N 3.892 126.691 122.820 -0.034 0.000 2.507 182 A HA 0.128 4.448 4.320 -0.000 0.000 0.235 182 A C -0.433 177.242 177.584 0.152 0.000 1.070 182 A CA -0.089 51.914 52.037 -0.057 0.000 0.768 182 A CB -0.450 18.433 19.000 -0.195 0.000 1.011 182 A HN 0.626 nan 8.150 nan 0.000 0.502 183 Y N 0.241 120.605 120.300 0.107 0.000 2.357 183 Y HA 0.547 5.096 4.550 -0.000 0.000 0.340 183 Y C 0.711 176.660 175.900 0.081 0.000 1.260 183 Y CA -0.573 57.573 58.100 0.076 0.000 1.425 183 Y CB -0.267 38.219 38.460 0.042 0.000 1.326 183 Y HN 0.774 nan 8.280 nan 0.000 0.580 184 T N -2.113 112.622 114.554 0.301 0.000 2.864 184 T HA 0.330 4.680 4.350 -0.000 0.000 0.289 184 T C 0.306 175.094 174.700 0.147 0.000 1.082 184 T CA -1.043 61.177 62.100 0.201 0.000 1.009 184 T CB 1.309 70.242 68.868 0.109 0.000 1.234 184 T HN 0.589 nan 8.240 nan 0.000 0.526 185 N N 1.277 120.051 118.700 0.123 0.000 2.453 185 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 185 N C 1.229 176.791 175.510 0.087 0.000 1.041 185 N CA 1.019 54.128 53.050 0.099 0.000 0.900 185 N CB -0.258 38.293 38.487 0.107 0.000 0.961 185 N HN 0.779 nan 8.380 nan 0.000 0.443 186 D N -0.479 119.971 120.400 0.083 0.000 2.363 186 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 186 D C 0.572 176.969 176.300 0.161 0.000 1.020 186 D CA 0.348 54.419 54.000 0.118 0.000 0.892 186 D CB 0.209 41.070 40.800 0.101 0.000 0.900 186 D HN 0.294 nan 8.370 nan 0.000 0.531 187 Q N -0.068 119.770 119.800 0.063 0.000 2.364 187 Q HA 0.508 4.848 4.340 -0.000 0.000 0.204 187 Q C -0.152 175.851 176.000 0.004 0.000 1.002 187 Q CA -1.013 54.783 55.803 -0.012 0.000 1.012 187 Q CB 2.409 31.122 28.738 -0.042 0.000 1.188 187 Q HN 0.123 nan 8.270 nan 0.000 0.522 188 V N -2.224 117.665 119.914 -0.041 0.000 3.040 188 V HA 0.364 4.484 4.120 -0.000 0.000 0.312 188 V C 0.116 176.167 176.094 -0.072 0.000 1.115 188 V CA -0.700 61.584 62.300 -0.026 0.000 0.998 188 V CB 1.290 33.119 31.823 0.011 0.000 1.042 188 V HN 0.795 nan 8.190 nan 0.000 0.433 189 L N 1.104 122.291 121.223 -0.059 0.000 2.102 189 L HA 0.248 4.588 4.340 -0.000 0.000 0.202 189 L C 1.368 178.206 176.870 -0.054 0.000 1.076 189 L CA 1.965 56.763 54.840 -0.070 0.000 0.761 189 L CB 0.109 42.138 42.059 -0.050 0.000 0.921 189 L HN 0.985 nan 8.230 nan 0.000 0.444 190 T N -1.540 112.988 114.554 -0.043 0.000 2.909 190 T HA 0.230 4.580 4.350 -0.000 0.000 0.299 190 T C -1.360 173.321 174.700 -0.032 0.000 1.073 190 T CA -0.925 61.142 62.100 -0.055 0.000 0.999 190 T CB 1.195 70.025 68.868 -0.063 0.000 1.098 190 T HN -0.113 nan 8.240 nan 0.000 0.477 191 D N 1.990 122.368 120.400 -0.036 0.000 2.531 191 D HA 0.400 5.040 4.640 -0.000 0.000 0.239 191 D C -0.114 176.191 176.300 0.007 0.000 1.144 191 D CA 0.715 54.704 54.000 -0.019 0.000 0.869 191 D CB 0.773 41.559 40.800 -0.023 0.000 1.160 191 D HN 0.371 nan 8.370 nan 0.000 0.484 192 V N 2.896 122.827 119.914 0.028 0.000 3.264 192 V HA 0.191 4.311 4.120 -0.000 0.000 0.294 192 V C -1.490 174.668 176.094 0.107 0.000 1.429 192 V CA -1.156 61.187 62.300 0.071 0.000 1.053 192 V CB 1.688 33.557 31.823 0.076 0.000 1.128 192 V HN 0.537 nan 8.190 nan 0.000 0.452 193 Y N 5.116 125.439 120.300 0.039 0.000 2.895 193 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 193 Y C -0.157 175.798 175.900 0.092 0.000 1.261 193 Y CA 1.239 59.367 58.100 0.047 0.000 1.560 193 Y CB 0.076 38.547 38.460 0.018 0.000 1.253 193 Y HN 0.827 nan 8.280 nan 0.000 0.582 194 H N 5.599 124.135 119.070 -0.889 0.000 3.016 194 H HA 0.142 4.698 4.556 -0.000 0.000 0.362 194 H C 0.338 175.125 175.328 -0.901 0.000 1.233 194 H CA -0.166 55.431 56.048 -0.751 0.000 1.124 194 H CB 1.894 31.474 29.762 -0.303 0.000 1.850 194 H HN 0.838 nan 8.280 nan 0.000 0.549 195 E N 1.290 121.174 120.200 -0.526 0.000 2.347 195 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 195 E C -0.254 176.337 176.600 -0.015 0.000 1.008 195 E CA 0.571 56.842 56.400 -0.216 0.000 0.852 195 E CB 0.379 30.009 29.700 -0.116 0.000 0.783 195 E HN 0.356 nan 8.360 nan 0.000 0.505 196 D N 0.517 121.031 120.400 0.190 0.000 2.349 196 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 196 D C 0.655 176.915 176.300 -0.066 0.000 1.071 196 D CA -0.604 53.417 54.000 0.036 0.000 0.832 196 D CB 1.424 42.222 40.800 -0.004 0.000 1.086 196 D HN -0.129 nan 8.370 nan 0.000 0.504 197 L N 3.904 125.085 121.223 -0.069 0.000 2.275 197 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 197 L C 2.434 179.251 176.870 -0.089 0.000 1.119 197 L CA 0.941 55.737 54.840 -0.074 0.000 0.790 197 L CB -0.370 41.660 42.059 -0.048 0.000 0.919 197 L HN 0.362 nan 8.230 nan 0.000 0.443 198 R N -0.557 119.881 120.500 -0.103 0.000 2.075 198 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 198 R C 2.199 178.403 176.300 -0.159 0.000 1.114 198 R CA 0.645 56.683 56.100 -0.104 0.000 0.972 198 R CB -0.256 29.994 30.300 -0.083 0.000 0.869 198 R HN 0.316 nan 8.270 nan 0.000 0.437 199 R N 0.668 121.001 120.500 -0.280 0.000 2.235 199 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 199 R C 1.929 177.970 176.300 -0.432 0.000 1.059 199 R CA 0.751 56.569 56.100 -0.470 0.000 0.997 199 R CB -0.082 29.678 30.300 -0.900 0.000 0.884 199 R HN 0.146 nan 8.270 nan 0.000 0.462 200 A N 1.112 123.776 122.820 -0.260 0.000 2.216 200 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 200 A C 0.471 178.012 177.584 -0.072 0.000 1.160 200 A CA 0.707 52.683 52.037 -0.102 0.000 0.725 200 A CB -0.005 18.954 19.000 -0.069 0.000 0.784 200 A HN 0.010 nan 8.150 nan 0.000 0.472 201 R N 0.093 120.540 120.500 -0.087 0.000 2.540 201 R HA 0.332 4.672 4.340 -0.000 0.000 0.287 201 R C 0.087 176.358 176.300 -0.048 0.000 0.980 201 R CA -0.402 55.666 56.100 -0.054 0.000 0.966 201 R CB 0.567 30.841 30.300 -0.042 0.000 1.106 201 R HN 0.187 nan 8.270 nan 0.000 0.480 202 S N 1.210 116.889 115.700 -0.035 0.000 2.673 202 S HA -0.021 4.449 4.470 -0.000 0.000 0.308 202 S C 1.390 175.996 174.600 0.011 0.000 1.246 202 S CA 0.304 58.490 58.200 -0.023 0.000 1.077 202 S CB 0.282 63.461 63.200 -0.035 0.000 0.814 202 S HN 0.631 nan 8.310 nan 0.000 0.503 203 A N 4.300 127.100 122.820 -0.033 0.000 2.067 203 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 203 A C 2.197 179.821 177.584 0.066 0.000 1.158 203 A CA 1.612 53.638 52.037 -0.018 0.000 0.661 203 A CB -0.897 18.003 19.000 -0.167 0.000 0.801 203 A HN 1.022 nan 8.150 nan 0.000 0.452 204 T N -4.889 109.706 114.554 0.067 0.000 3.081 204 T HA 0.074 4.424 4.350 -0.000 0.000 0.255 204 T C 1.111 175.867 174.700 0.095 0.000 1.113 204 T CA 1.274 63.457 62.100 0.137 0.000 1.082 204 T CB -0.282 68.672 68.868 0.144 0.000 0.939 204 T HN 0.542 nan 8.240 nan 0.000 0.506 205 H N -0.103 118.984 119.070 0.029 0.000 3.058 205 H HA 0.569 5.125 4.556 -0.000 0.000 0.266 205 H C -0.081 175.263 175.328 0.027 0.000 1.135 205 H CA -0.445 55.619 56.048 0.026 0.000 1.174 205 H CB 0.932 30.700 29.762 0.011 0.000 1.581 205 H HN 0.215 nan 8.280 nan 0.000 0.553 206 S N 0.222 115.995 115.700 0.122 0.000 2.595 206 S HA 0.340 4.810 4.470 -0.000 0.000 0.281 206 S C -0.819 173.821 174.600 0.067 0.000 1.117 206 S CA -0.959 57.289 58.200 0.079 0.000 0.873 206 S CB 2.386 65.624 63.200 0.062 0.000 1.108 206 S HN 0.181 nan 8.310 nan 0.000 0.477 207 Q N 1.413 121.244 119.800 0.052 0.000 2.288 207 Q HA 0.471 4.811 4.340 -0.000 0.000 0.258 207 Q C -0.865 175.161 176.000 0.043 0.000 0.957 207 Q CA 0.324 56.157 55.803 0.050 0.000 0.919 207 Q CB 0.685 29.450 28.738 0.045 0.000 1.185 207 Q HN 0.481 nan 8.270 nan 0.000 0.408 208 I N 4.835 125.431 120.570 0.043 0.000 2.448 208 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 208 I C -2.386 173.750 176.117 0.030 0.000 1.027 208 I CA -2.559 58.754 61.300 0.021 0.000 1.111 208 I CB 1.743 39.744 38.000 0.002 0.000 1.236 208 I HN 0.278 nan 8.210 nan 0.000 0.452 209 P HA 0.141 nan 4.420 nan 0.000 0.271 209 P C -0.456 176.857 177.300 0.021 0.000 1.216 209 P CA 0.135 63.268 63.100 0.056 0.000 0.771 209 P CB 0.807 32.507 31.700 0.000 0.000 0.864 210 T N -0.341 114.249 114.554 0.060 0.000 2.868 210 T HA 0.444 4.794 4.350 -0.000 0.000 0.306 210 T C -0.658 174.075 174.700 0.056 0.000 1.224 210 T CA -1.181 60.928 62.100 0.016 0.000 1.012 210 T CB 1.281 70.133 68.868 -0.028 0.000 1.221 210 T HN 0.076 nan 8.240 nan 0.000 0.499 211 K N 1.024 121.437 120.400 0.021 0.000 2.237 211 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 211 K C -0.126 176.490 176.600 0.026 0.000 1.015 211 K CA -0.502 55.808 56.287 0.038 0.000 0.949 211 K CB 1.249 33.755 32.500 0.011 0.000 0.976 211 K HN 0.757 nan 8.250 nan 0.000 0.472 212 T N -0.715 113.865 114.554 0.042 0.000 2.916 212 T HA 0.411 4.761 4.350 -0.000 0.000 0.305 212 T C 0.377 175.091 174.700 0.024 0.000 1.119 212 T CA -0.638 61.474 62.100 0.019 0.000 1.008 212 T CB 1.493 70.374 68.868 0.020 0.000 1.129 212 T HN 0.597 nan 8.240 nan 0.000 0.480 213 G N 1.201 110.008 108.800 0.011 0.000 3.233 213 G HA2 0.429 4.389 3.960 -0.000 0.000 0.234 213 G HA3 0.429 4.389 3.960 -0.000 0.000 0.234 213 G C 1.441 176.345 174.900 0.007 0.000 1.137 213 G CA 0.568 45.675 45.100 0.011 0.000 0.763 213 G HN 0.988 nan 8.290 nan 0.000 0.549 214 A N 1.181 124.003 122.820 0.004 0.000 1.908 214 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 214 A C 2.714 180.291 177.584 -0.012 0.000 1.181 214 A CA 2.255 54.289 52.037 -0.005 0.000 0.627 214 A CB -0.531 18.461 19.000 -0.012 0.000 0.818 214 A HN 0.649 nan 8.150 nan 0.000 0.445 215 A N -0.289 122.525 122.820 -0.009 0.000 1.872 215 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 215 A C 2.542 180.121 177.584 -0.009 0.000 1.187 215 A CA 1.921 53.950 52.037 -0.014 0.000 0.614 215 A CB -1.143 17.853 19.000 -0.007 0.000 0.826 215 A HN 1.089 nan 8.150 nan 0.000 0.442 216 A N 0.083 122.904 122.820 0.001 0.000 1.917 216 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 216 A C 2.469 180.051 177.584 -0.003 0.000 1.182 216 A CA 2.357 54.395 52.037 0.001 0.000 0.633 216 A CB -1.081 17.922 19.000 0.006 0.000 0.819 216 A HN 1.167 nan 8.150 nan 0.000 0.448 217 A N -0.735 122.083 122.820 -0.002 0.000 2.070 217 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 217 A C 2.038 179.619 177.584 -0.006 0.000 1.159 217 A CA 1.499 53.535 52.037 -0.001 0.000 0.656 217 A CB -0.751 18.253 19.000 0.006 0.000 0.800 217 A HN 0.428 nan 8.150 nan 0.000 0.453 218 V N -0.109 119.797 119.914 -0.014 0.000 2.867 218 V HA -0.175 3.945 4.120 -0.000 0.000 0.260 218 V C 2.642 178.722 176.094 -0.023 0.000 1.099 218 V CA 1.532 63.819 62.300 -0.022 0.000 1.122 218 V CB -1.204 30.599 31.823 -0.035 0.000 0.708 218 V HN 0.625 nan 8.190 nan 0.000 0.490 219 G N -0.021 108.768 108.800 -0.018 0.000 2.432 219 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 219 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 219 G C 1.505 176.396 174.900 -0.015 0.000 1.135 219 G CA 0.647 45.737 45.100 -0.017 0.000 0.767 219 G HN 0.506 nan 8.290 nan 0.000 0.550 220 L N 0.471 121.688 121.223 -0.011 0.000 2.201 220 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 220 L C 2.863 179.726 176.870 -0.012 0.000 1.105 220 L CA 1.029 55.863 54.840 -0.010 0.000 0.775 220 L CB -0.227 41.829 42.059 -0.006 0.000 0.913 220 L HN 0.305 nan 8.230 nan 0.000 0.440 221 V N -2.955 116.952 119.914 -0.012 0.000 3.085 221 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 221 V C 0.865 176.946 176.094 -0.021 0.000 1.114 221 V CA 0.129 62.421 62.300 -0.013 0.000 1.108 221 V CB 0.316 32.138 31.823 -0.003 0.000 0.798 221 V HN 0.173 nan 8.190 nan 0.000 0.471 222 L N 1.462 122.669 121.223 -0.025 0.000 2.384 222 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 222 L C -2.017 174.835 176.870 -0.030 0.000 1.024 222 L CA -1.488 53.333 54.840 -0.032 0.000 0.899 222 L CB 1.775 43.809 42.059 -0.042 0.000 1.243 222 L HN 0.062 nan 8.230 nan 0.000 0.449 223 P HA -0.187 nan 4.420 nan 0.000 0.220 223 P C 1.283 178.569 177.300 -0.023 0.000 1.148 223 P CA 0.882 63.969 63.100 -0.022 0.000 0.803 223 P CB 0.204 31.893 31.700 -0.019 0.000 0.782 224 E N 0.210 120.393 120.200 -0.028 0.000 2.409 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 224 E C 1.388 177.969 176.600 -0.033 0.000 1.024 224 E CA 0.949 57.332 56.400 -0.029 0.000 0.861 224 E CB -0.980 28.701 29.700 -0.032 0.000 0.788 224 E HN 0.333 nan 8.360 nan 0.000 0.521 225 L N 0.792 121.993 121.223 -0.037 0.000 2.607 225 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 225 L C 0.713 177.566 176.870 -0.028 0.000 1.123 225 L CA -0.519 54.297 54.840 -0.040 0.000 0.890 225 L CB -0.321 41.705 42.059 -0.055 0.000 1.103 225 L HN -0.052 nan 8.230 nan 0.000 0.468 226 N N 1.104 119.791 118.700 -0.021 0.000 2.359 226 N HA 0.075 4.815 4.740 -0.000 0.000 0.261 226 N C 1.265 176.769 175.510 -0.010 0.000 1.267 226 N CA 1.499 54.540 53.050 -0.014 0.000 0.864 226 N CB 0.563 39.044 38.487 -0.011 0.000 1.063 226 N HN 0.312 nan 8.380 nan 0.000 0.474 227 G N 2.885 111.681 108.800 -0.007 0.000 2.212 227 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 227 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 227 G C 0.970 175.870 174.900 -0.000 0.000 0.978 227 G CA 0.684 45.783 45.100 -0.002 0.000 0.632 227 G HN 0.641 nan 8.290 nan 0.000 0.537 228 K N -0.576 119.821 120.400 -0.006 0.000 2.314 228 K HA 0.317 4.637 4.320 -0.000 0.000 0.198 228 K C 0.862 177.462 176.600 0.001 0.000 1.045 228 K CA 0.489 56.774 56.287 -0.004 0.000 0.988 228 K CB 0.289 32.779 32.500 -0.018 0.000 0.783 228 K HN 0.423 nan 8.250 nan 0.000 0.484 229 L N 0.981 122.202 121.223 -0.004 0.000 2.346 229 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 229 L C -0.497 176.379 176.870 0.010 0.000 1.006 229 L CA -0.835 54.005 54.840 0.000 0.000 0.817 229 L CB 1.561 43.609 42.059 -0.018 0.000 1.272 229 L HN -0.117 nan 8.230 nan 0.000 0.421 230 D N 0.324 120.738 120.400 0.023 0.000 2.714 230 D HA 0.872 5.512 4.640 -0.000 0.000 0.278 230 D C -0.578 175.747 176.300 0.042 0.000 1.102 230 D CA -0.064 53.958 54.000 0.036 0.000 1.108 230 D CB 2.747 43.576 40.800 0.047 0.000 1.444 230 D HN 0.690 nan 8.370 nan 0.000 0.568 231 G N -1.071 107.777 108.800 0.079 0.000 2.320 231 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 231 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 231 G C -1.974 173.026 174.900 0.167 0.000 1.344 231 G CA -0.221 44.918 45.100 0.065 0.000 0.851 231 G HN 0.634 nan 8.290 nan 0.000 0.567 232 Y N -2.920 117.381 120.300 0.002 0.000 2.840 232 Y HA 0.897 5.447 4.550 0.000 0.000 0.324 232 Y C -0.188 175.717 175.900 0.009 0.000 1.378 232 Y CA -1.149 56.950 58.100 -0.000 0.000 1.077 232 Y CB 0.930 39.387 38.460 -0.006 0.000 1.361 232 Y HN 1.575 nan 8.280 nan 0.000 0.459 233 A N 0.857 123.775 122.820 0.163 0.000 2.380 233 A HA 0.840 5.160 4.320 -0.000 0.000 0.315 233 A C -1.587 176.089 177.584 0.153 0.000 1.101 233 A CA -0.906 51.176 52.037 0.074 0.000 0.771 233 A CB 1.108 20.137 19.000 0.049 0.000 1.287 233 A HN 0.684 nan 8.150 nan 0.000 0.436 234 I N 2.406 123.030 120.570 0.091 0.000 2.410 234 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 234 I C -0.252 175.914 176.117 0.081 0.000 1.009 234 I CA -0.783 60.577 61.300 0.099 0.000 1.111 234 I CB 1.470 39.526 38.000 0.094 0.000 1.262 234 I HN 0.552 nan 8.210 nan 0.000 0.443 235 R N 5.292 125.835 120.500 0.072 0.000 2.389 235 R HA 0.492 4.832 4.340 -0.000 0.000 0.295 235 R C -0.407 175.947 176.300 0.091 0.000 1.075 235 R CA -0.343 55.809 56.100 0.086 0.000 1.005 235 R CB 1.353 31.692 30.300 0.066 0.000 0.987 235 R HN 0.518 nan 8.270 nan 0.000 0.452 236 V N 0.183 120.153 119.914 0.092 0.000 3.074 236 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 236 V C -2.454 173.699 176.094 0.099 0.000 1.117 236 V CA -2.819 59.528 62.300 0.078 0.000 1.014 236 V CB 2.335 34.181 31.823 0.037 0.000 1.057 236 V HN 0.455 nan 8.190 nan 0.000 0.438 237 P HA 0.241 nan 4.420 nan 0.000 0.235 237 P C -0.337 176.936 177.300 -0.046 0.000 1.765 237 P CA 0.487 63.698 63.100 0.185 0.000 1.034 237 P CB -0.675 31.110 31.700 0.142 0.000 1.984 238 T N -2.325 112.016 114.554 -0.356 0.000 2.900 238 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 238 T C 0.680 174.826 174.700 -0.925 0.000 1.044 238 T CA -0.770 61.066 62.100 -0.439 0.000 0.995 238 T CB 1.512 70.240 68.868 -0.233 0.000 1.072 238 T HN 0.020 nan 8.240 nan 0.000 0.473 239 I N 0.695 120.882 120.570 -0.638 0.000 2.500 239 I HA 0.189 4.359 4.170 -0.000 0.000 0.252 239 I C 0.202 176.144 176.117 -0.292 0.000 1.142 239 I CA 0.835 61.822 61.300 -0.522 0.000 1.451 239 I CB 0.055 37.974 38.000 -0.135 0.000 1.093 239 I HN 0.732 nan 8.210 nan 0.000 0.430 240 N N -0.892 117.664 118.700 -0.241 0.000 2.710 240 N HA 0.443 5.183 4.740 -0.000 0.000 0.257 240 N C -1.617 173.801 175.510 -0.153 0.000 1.327 240 N CA 0.133 53.086 53.050 -0.161 0.000 0.861 240 N CB 1.945 40.354 38.487 -0.131 0.000 1.532 240 N HN -0.140 nan 8.380 nan 0.000 0.499 241 V N -0.022 119.797 119.914 -0.159 0.000 3.288 241 V HA -0.058 4.062 4.120 -0.000 0.000 0.473 241 V C -0.769 175.169 176.094 -0.260 0.000 0.682 241 V CA -0.024 62.185 62.300 -0.150 0.000 2.015 241 V CB -1.521 30.294 31.823 -0.012 0.000 2.472 241 V HN 0.774 nan 8.190 nan 0.000 0.499 242 S N 3.729 119.141 115.700 -0.480 0.000 2.697 242 S HA 0.940 5.410 4.470 -0.000 0.000 0.289 242 S C -0.523 173.850 174.600 -0.378 0.000 1.149 242 S CA -0.586 57.249 58.200 -0.608 0.000 0.850 242 S CB 2.763 65.198 63.200 -1.275 0.000 1.151 242 S HN 1.025 nan 8.310 nan 0.000 0.491 243 I N 1.157 121.611 120.570 -0.194 0.000 2.722 243 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 243 I C -1.629 174.491 176.117 0.006 0.000 1.161 243 I CA -0.825 60.353 61.300 -0.202 0.000 1.032 243 I CB 1.629 39.168 38.000 -0.768 0.000 1.244 243 I HN 0.382 nan 8.210 nan 0.000 0.421 244 V N 5.958 125.859 119.914 -0.021 0.000 2.407 244 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 244 V C -0.326 175.668 176.094 -0.167 0.000 1.037 244 V CA -0.357 61.891 62.300 -0.087 0.000 0.900 244 V CB 1.374 33.114 31.823 -0.138 0.000 0.983 244 V HN 0.597 nan 8.190 nan 0.000 0.459 245 D N 4.877 125.188 120.400 -0.148 0.000 2.441 245 D HA 0.321 4.961 4.640 -0.000 0.000 0.231 245 D C -1.166 175.083 176.300 -0.086 0.000 1.073 245 D CA -0.423 53.492 54.000 -0.142 0.000 0.850 245 D CB 1.777 42.484 40.800 -0.155 0.000 1.062 245 D HN 0.352 nan 8.370 nan 0.000 0.524 246 L N 2.875 124.080 121.223 -0.030 0.000 2.307 246 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 246 L C -0.898 176.028 176.870 0.093 0.000 1.023 246 L CA -0.229 54.637 54.840 0.043 0.000 0.810 246 L CB 1.738 43.854 42.059 0.095 0.000 1.231 246 L HN 0.154 nan 8.230 nan 0.000 0.423 247 S N 5.418 121.172 115.700 0.090 0.000 2.473 247 S HA 0.832 5.302 4.470 -0.000 0.000 0.307 247 S C -0.990 173.711 174.600 0.168 0.000 1.094 247 S CA -0.376 57.860 58.200 0.060 0.000 1.070 247 S CB 1.028 64.229 63.200 0.002 0.000 1.019 247 S HN 0.522 nan 8.310 nan 0.000 0.480 248 F N 0.082 120.028 119.950 -0.006 0.000 2.668 248 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 248 F C -1.738 174.062 175.800 0.001 0.000 1.117 248 F CA -1.394 56.605 58.000 -0.003 0.000 0.951 248 F CB 0.698 39.696 39.000 -0.003 0.000 1.323 248 F HN 0.360 nan 8.300 nan 0.000 0.451 249 I N 3.199 123.890 120.570 0.201 0.000 2.301 249 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 249 I C 0.520 176.770 176.117 0.222 0.000 1.046 249 I CA -0.726 60.630 61.300 0.093 0.000 1.282 249 I CB 0.991 39.039 38.000 0.079 0.000 1.409 249 I HN 0.909 nan 8.210 nan 0.000 0.484 250 A N 6.537 129.419 122.820 0.103 0.000 2.445 250 A HA 0.157 4.477 4.320 -0.000 0.000 0.242 250 A C 1.088 178.744 177.584 0.119 0.000 1.075 250 A CA -0.071 52.082 52.037 0.194 0.000 0.777 250 A CB 0.287 19.339 19.000 0.087 0.000 1.013 250 A HN 0.813 nan 8.150 nan 0.000 0.493 251 K N 0.042 120.512 120.400 0.115 0.000 2.432 251 K HA -0.014 4.306 4.320 -0.000 0.000 0.196 251 K C 0.531 177.159 176.600 0.046 0.000 1.038 251 K CA 1.145 57.471 56.287 0.066 0.000 0.986 251 K CB -0.007 32.524 32.500 0.052 0.000 0.782 251 K HN 0.818 nan 8.250 nan 0.000 0.485 252 R N -0.737 119.792 120.500 0.049 0.000 2.734 252 R HA 0.243 4.583 4.340 -0.000 0.000 0.271 252 R C -1.702 174.615 176.300 0.028 0.000 1.021 252 R CA -1.004 55.116 56.100 0.032 0.000 0.893 252 R CB 0.488 30.805 30.300 0.028 0.000 1.244 252 R HN -0.278 nan 8.270 nan 0.000 0.464 253 D N 0.831 121.242 120.400 0.018 0.000 2.533 253 D HA 0.171 4.811 4.640 -0.000 0.000 0.236 253 D C -0.428 175.881 176.300 0.016 0.000 1.137 253 D CA 0.987 54.994 54.000 0.011 0.000 0.867 253 D CB 1.343 42.148 40.800 0.008 0.000 1.170 253 D HN 0.492 nan 8.370 nan 0.000 0.474 254 T N -0.164 114.396 114.554 0.011 0.000 2.754 254 T HA 0.647 4.997 4.350 -0.000 0.000 0.296 254 T C -0.889 173.818 174.700 0.011 0.000 1.205 254 T CA -0.538 61.573 62.100 0.018 0.000 1.009 254 T CB 1.501 70.389 68.868 0.033 0.000 1.368 254 T HN 0.446 nan 8.240 nan 0.000 0.509 255 T N -1.010 113.556 114.554 0.020 0.000 2.887 255 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 255 T C 1.386 176.108 174.700 0.037 0.000 1.087 255 T CA -0.069 62.044 62.100 0.021 0.000 1.009 255 T CB 1.152 70.035 68.868 0.025 0.000 1.203 255 T HN 0.695 nan 8.240 nan 0.000 0.518 256 A N 0.795 123.639 122.820 0.040 0.000 1.902 256 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 256 A C 2.582 180.223 177.584 0.095 0.000 1.181 256 A CA 2.022 54.099 52.037 0.067 0.000 0.623 256 A CB -1.569 17.464 19.000 0.055 0.000 0.818 256 A HN 1.367 nan 8.150 nan 0.000 0.443 257 A N -0.478 122.387 122.820 0.075 0.000 1.908 257 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 257 A C 2.062 179.692 177.584 0.077 0.000 1.181 257 A CA 1.911 53.997 52.037 0.081 0.000 0.627 257 A CB -0.539 18.496 19.000 0.058 0.000 0.818 257 A HN 0.682 nan 8.150 nan 0.000 0.445 258 E N -0.309 119.926 120.200 0.059 0.000 2.072 258 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 258 E C 1.935 178.568 176.600 0.056 0.000 0.985 258 E CA 1.229 57.657 56.400 0.048 0.000 0.801 258 E CB -0.099 29.623 29.700 0.037 0.000 0.750 258 E HN 0.329 nan 8.360 nan 0.000 0.452 259 V N 2.045 122.007 119.914 0.080 0.000 2.287 259 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 259 V C 2.031 178.170 176.094 0.075 0.000 1.053 259 V CA 2.066 64.422 62.300 0.094 0.000 1.027 259 V CB -0.668 31.245 31.823 0.150 0.000 0.646 259 V HN 0.310 nan 8.190 nan 0.000 0.447 260 N N 0.418 119.223 118.700 0.175 0.000 2.120 260 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 260 N C 1.890 177.502 175.510 0.170 0.000 1.024 260 N CA 1.643 54.863 53.050 0.284 0.000 0.852 260 N CB -0.725 37.989 38.487 0.378 0.000 1.003 260 N HN 0.476 nan 8.380 nan 0.000 0.424 261 A N 1.413 124.286 122.820 0.088 0.000 1.873 261 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 261 A C 2.328 179.881 177.584 -0.053 0.000 1.193 261 A CA 1.311 53.353 52.037 0.008 0.000 0.629 261 A CB -0.942 18.065 19.000 0.012 0.000 0.826 261 A HN 0.254 nan 8.150 nan 0.000 0.447 262 I N -0.781 119.761 120.570 -0.047 0.000 2.208 262 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 262 I C 2.640 178.679 176.117 -0.130 0.000 1.097 262 I CA 1.401 62.656 61.300 -0.076 0.000 1.363 262 I CB -0.299 37.666 38.000 -0.059 0.000 1.051 262 I HN 0.306 nan 8.210 nan 0.000 0.413 263 M N 0.054 119.531 119.600 -0.204 0.000 2.229 263 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 263 M C 2.272 178.482 176.300 -0.150 0.000 1.063 263 M CA 1.550 56.671 55.300 -0.297 0.000 1.114 263 M CB -1.018 31.029 32.600 -0.922 0.000 1.387 263 M HN 0.196 nan 8.290 nan 0.000 0.420 264 K N 0.487 120.722 120.400 -0.275 0.000 2.025 264 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 264 K C 1.967 178.395 176.600 -0.286 0.000 1.049 264 K CA 1.494 57.403 56.287 -0.629 0.000 0.933 264 K CB -0.046 31.912 32.500 -0.904 0.000 0.714 264 K HN 0.339 nan 8.250 nan 0.000 0.438 265 E N 0.098 120.185 120.200 -0.187 0.000 2.051 265 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 265 E C 1.779 178.329 176.600 -0.082 0.000 0.991 265 E CA 1.163 57.495 56.400 -0.115 0.000 0.799 265 E CB -0.162 29.488 29.700 -0.084 0.000 0.748 265 E HN 0.400 nan 8.360 nan 0.000 0.449 266 A N 0.930 123.703 122.820 -0.079 0.000 1.940 266 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 266 A C 2.344 179.915 177.584 -0.021 0.000 1.176 266 A CA 2.178 54.185 52.037 -0.049 0.000 0.631 266 A CB -0.734 18.232 19.000 -0.057 0.000 0.814 266 A HN 0.452 nan 8.150 nan 0.000 0.446 267 S N -0.582 115.110 115.700 -0.014 0.000 2.461 267 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 267 S C 1.478 176.091 174.600 0.021 0.000 1.005 267 S CA 0.982 59.204 58.200 0.037 0.000 0.942 267 S CB -0.244 63.025 63.200 0.114 0.000 0.776 267 S HN 0.559 nan 8.310 nan 0.000 0.514 268 E N 1.608 121.795 120.200 -0.021 0.000 2.152 268 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 268 E C 1.648 178.246 176.600 -0.005 0.000 0.983 268 E CA 0.956 57.347 56.400 -0.016 0.000 0.818 268 E CB -0.736 28.940 29.700 -0.041 0.000 0.758 268 E HN 0.631 nan 8.360 nan 0.000 0.467 269 G N 1.296 110.090 108.800 -0.010 0.000 3.229 269 G HA2 0.384 4.344 3.960 -0.000 0.000 0.165 269 G HA3 0.384 4.344 3.960 -0.000 0.000 0.165 269 G C -0.123 174.780 174.900 0.005 0.000 1.753 269 G CA 0.178 45.274 45.100 -0.007 0.000 1.054 269 G HN 0.286 nan 8.290 nan 0.000 0.544 270 A N -1.246 121.575 122.820 0.001 0.000 2.401 270 A HA 0.607 4.927 4.320 -0.000 0.000 0.259 270 A C 0.805 178.398 177.584 0.016 0.000 1.103 270 A CA 0.275 52.318 52.037 0.009 0.000 0.789 270 A CB -0.019 18.981 19.000 -0.001 0.000 1.035 270 A HN 1.290 nan 8.150 nan 0.000 0.491 271 L N -0.761 120.481 121.223 0.033 0.000 2.804 271 L HA -0.149 4.191 4.340 -0.000 0.000 0.451 271 L C 0.952 177.858 176.870 0.061 0.000 0.725 271 L CA 0.938 55.806 54.840 0.046 0.000 2.793 271 L CB -1.298 40.781 42.059 0.033 0.000 0.947 271 L HN 0.858 nan 8.230 nan 0.000 0.660 272 K N 1.502 121.933 120.400 0.052 0.000 2.513 272 K HA 0.173 4.493 4.320 -0.000 0.000 0.275 272 K C 1.345 177.989 176.600 0.072 0.000 1.025 272 K CA 1.615 57.938 56.287 0.059 0.000 1.125 272 K CB 0.165 32.691 32.500 0.043 0.000 0.843 272 K HN 0.409 nan 8.250 nan 0.000 0.486 273 G N 3.854 112.705 108.800 0.084 0.000 2.729 273 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 273 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 273 G C 0.720 175.679 174.900 0.099 0.000 1.252 273 G CA 0.199 45.351 45.100 0.086 0.000 0.751 273 G HN 0.551 nan 8.290 nan 0.000 0.527 274 I N 0.874 121.505 120.570 0.102 0.000 2.439 274 I HA 0.287 4.457 4.170 -0.000 0.000 0.251 274 I C 0.999 177.185 176.117 0.115 0.000 1.139 274 I CA 0.963 62.328 61.300 0.107 0.000 1.438 274 I CB 0.011 38.076 38.000 0.109 0.000 1.085 274 I HN 0.360 nan 8.210 nan 0.000 0.427 275 L N 0.233 121.526 121.223 0.117 0.000 2.319 275 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 275 L C 0.217 177.192 176.870 0.176 0.000 1.005 275 L CA -0.322 54.600 54.840 0.138 0.000 0.828 275 L CB 0.763 42.886 42.059 0.108 0.000 1.227 275 L HN 0.036 nan 8.230 nan 0.000 0.415 276 G N 3.136 112.069 108.800 0.223 0.000 2.522 276 G HA2 0.405 4.365 3.960 -0.000 0.000 0.304 276 G HA3 0.405 4.365 3.960 -0.000 0.000 0.304 276 G C -1.959 173.163 174.900 0.370 0.000 1.210 276 G CA -0.293 44.971 45.100 0.273 0.000 0.960 276 G HN 0.606 nan 8.290 nan 0.000 0.497 277 Y N 0.099 120.541 120.300 0.236 0.000 2.396 277 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 277 Y C -0.785 175.272 175.900 0.261 0.000 1.034 277 Y CA -1.114 57.155 58.100 0.280 0.000 1.057 277 Y CB 2.099 40.685 38.460 0.209 0.000 1.220 277 Y HN 0.644 nan 8.280 nan 0.000 0.440 278 N N 3.530 122.150 118.700 -0.134 0.000 2.296 278 N HA 0.343 5.083 4.740 -0.000 0.000 0.294 278 N C -0.570 174.851 175.510 -0.149 0.000 1.033 278 N CA -0.363 52.687 53.050 -0.001 0.000 0.839 278 N CB 1.632 40.248 38.487 0.215 0.000 1.395 278 N HN 0.773 nan 8.380 nan 0.000 0.479 279 E N 1.233 121.432 120.200 -0.002 0.000 2.514 279 E HA 0.279 4.629 4.350 -0.000 0.000 0.215 279 E C -0.154 176.468 176.600 0.037 0.000 0.946 279 E CA -0.365 56.049 56.400 0.023 0.000 1.038 279 E CB 0.803 30.571 29.700 0.113 0.000 1.069 279 E HN 0.595 nan 8.360 nan 0.000 0.503 280 A N 2.914 125.756 122.820 0.038 0.000 2.332 280 A HA 0.286 4.606 4.320 -0.000 0.000 0.258 280 A C -2.194 175.400 177.584 0.016 0.000 1.087 280 A CA -1.171 50.875 52.037 0.016 0.000 0.802 280 A CB -0.112 18.880 19.000 -0.012 0.000 1.042 280 A HN -0.119 nan 8.150 nan 0.000 0.489 281 P HA 0.291 nan 4.420 nan 0.000 0.238 281 P C -0.840 176.449 177.300 -0.017 0.000 1.794 281 P CA 0.268 63.374 63.100 0.010 0.000 1.088 281 P CB -0.178 31.525 31.700 0.005 0.000 1.923 282 L N 2.157 123.369 121.223 -0.018 0.000 2.387 282 L HA 0.604 4.944 4.340 -0.000 0.000 0.266 282 L C 1.046 177.858 176.870 -0.097 0.000 1.059 282 L CA -1.175 53.598 54.840 -0.112 0.000 0.801 282 L CB 1.674 43.585 42.059 -0.247 0.000 1.223 282 L HN 0.060 nan 8.230 nan 0.000 0.456 283 V N -2.476 117.319 119.914 -0.199 0.000 3.166 283 V HA 0.408 4.528 4.120 -0.000 0.000 0.317 283 V C 0.978 176.815 176.094 -0.429 0.000 1.136 283 V CA 0.027 62.188 62.300 -0.231 0.000 1.035 283 V CB 1.423 33.179 31.823 -0.112 0.000 1.110 283 V HN 0.915 nan 8.190 nan 0.000 0.450 284 S N 0.632 116.070 115.700 -0.436 0.000 2.374 284 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 284 S C 1.762 176.262 174.600 -0.166 0.000 1.037 284 S CA 2.144 60.096 58.200 -0.413 0.000 1.024 284 S CB -0.928 62.287 63.200 0.024 0.000 0.861 284 S HN 0.837 nan 8.310 nan 0.000 0.456 285 I N 1.640 122.119 120.570 -0.151 0.000 2.916 285 I HA -0.117 4.053 4.170 -0.000 0.000 0.267 285 I C 1.016 177.024 176.117 -0.182 0.000 1.263 285 I CA 1.133 62.354 61.300 -0.132 0.000 1.471 285 I CB -0.240 37.687 38.000 -0.123 0.000 1.089 285 I HN 0.222 nan 8.210 nan 0.000 0.468 286 D N 0.456 120.676 120.400 -0.301 0.000 2.312 286 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 286 D C 1.379 177.300 176.300 -0.632 0.000 0.964 286 D CA 1.239 54.947 54.000 -0.487 0.000 0.877 286 D CB -0.022 40.381 40.800 -0.661 0.000 0.924 286 D HN 0.377 nan 8.370 nan 0.000 0.515 287 F N 0.093 119.903 119.950 -0.235 0.000 2.727 287 F HA 0.153 4.680 4.527 0.000 0.000 0.302 287 F C 0.830 176.614 175.800 -0.028 0.000 1.097 287 F CA -0.770 57.158 58.000 -0.120 0.000 1.330 287 F CB -0.344 38.574 39.000 -0.137 0.000 1.084 287 F HN -0.297 nan 8.300 nan 0.000 0.578 288 N N 0.366 119.099 118.700 0.056 0.000 2.454 288 N HA -0.056 4.684 4.740 -0.000 0.000 0.260 288 N C 0.467 176.043 175.510 0.111 0.000 1.218 288 N CA 0.832 53.918 53.050 0.060 0.000 0.904 288 N CB -0.035 38.426 38.487 -0.043 0.000 1.065 288 N HN 0.278 nan 8.380 nan 0.000 0.462 289 H N 0.102 119.168 119.070 -0.008 0.000 3.080 289 H HA -0.220 4.336 4.556 -0.000 0.000 0.254 289 H C -0.630 174.652 175.328 -0.076 0.000 1.179 289 H CA 0.954 56.800 56.048 -0.335 0.000 1.144 289 H CB -1.426 28.092 29.762 -0.408 0.000 1.261 289 H HN 0.575 nan 8.280 nan 0.000 0.333 290 N N 0.931 119.774 118.700 0.238 0.000 2.444 290 N HA 0.103 4.843 4.740 -0.000 0.000 0.271 290 N C -1.776 174.015 175.510 0.469 0.000 1.069 290 N CA -1.184 52.054 53.050 0.314 0.000 0.965 290 N CB 1.300 39.971 38.487 0.307 0.000 1.092 290 N HN 0.157 nan 8.380 nan 0.000 0.476 291 P HA 0.102 nan 4.420 nan 0.000 0.249 291 P C -0.056 177.336 177.300 0.152 0.000 1.229 291 P CA 0.021 63.279 63.100 0.263 0.000 0.788 291 P CB 0.066 31.866 31.700 0.166 0.000 1.072 292 A N 0.275 123.220 122.820 0.209 0.000 2.406 292 A HA 0.293 4.613 4.320 -0.000 0.000 0.243 292 A C 1.580 179.277 177.584 0.188 0.000 1.082 292 A CA 0.061 52.209 52.037 0.184 0.000 0.786 292 A CB 0.108 19.238 19.000 0.217 0.000 1.029 292 A HN 0.070 nan 8.150 nan 0.000 0.495 293 S N -0.371 115.421 115.700 0.154 0.000 2.446 293 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 293 S C 0.723 175.410 174.600 0.146 0.000 1.016 293 S CA 1.078 59.369 58.200 0.151 0.000 0.943 293 S CB 0.009 63.272 63.200 0.106 0.000 0.786 293 S HN 0.839 nan 8.310 nan 0.000 0.508 294 S N 0.931 116.721 115.700 0.149 0.000 2.652 294 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 294 S C -1.327 173.383 174.600 0.183 0.000 1.172 294 S CA -0.571 57.708 58.200 0.132 0.000 1.009 294 S CB 1.315 64.558 63.200 0.072 0.000 1.094 294 S HN 0.080 nan 8.310 nan 0.000 0.471 295 T N 5.184 119.856 114.554 0.196 0.000 2.874 295 T HA 0.322 4.672 4.350 -0.000 0.000 0.321 295 T C -0.397 174.414 174.700 0.185 0.000 1.075 295 T CA -0.267 61.972 62.100 0.232 0.000 0.966 295 T CB -0.172 68.865 68.868 0.282 0.000 1.001 295 T HN 0.544 nan 8.240 nan 0.000 0.476 296 F N 3.548 123.540 119.950 0.069 0.000 2.578 296 F HA 0.172 4.699 4.527 -0.000 0.000 0.381 296 F C 0.429 176.200 175.800 -0.049 0.000 1.069 296 F CA -0.384 57.618 58.000 0.004 0.000 1.231 296 F CB 0.400 39.434 39.000 0.056 0.000 1.086 296 F HN 0.336 nan 8.300 nan 0.000 0.564 297 D N 5.521 125.472 120.400 -0.750 0.000 2.428 297 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 297 D C 0.748 176.505 176.300 -0.904 0.000 1.123 297 D CA 0.235 53.908 54.000 -0.545 0.000 0.869 297 D CB 1.465 42.148 40.800 -0.195 0.000 1.032 297 D HN 0.730 nan 8.370 nan 0.000 0.506 298 A N 2.668 125.080 122.820 -0.680 0.000 2.019 298 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 298 A C 2.041 179.525 177.584 -0.168 0.000 1.164 298 A CA 1.970 53.815 52.037 -0.320 0.000 0.644 298 A CB -0.605 18.303 19.000 -0.154 0.000 0.805 298 A HN 0.614 nan 8.150 nan 0.000 0.449 299 T N -2.090 112.376 114.554 -0.146 0.000 2.962 299 T HA 0.046 4.396 4.350 -0.000 0.000 0.270 299 T C 1.392 176.050 174.700 -0.069 0.000 1.088 299 T CA 1.275 63.340 62.100 -0.058 0.000 1.127 299 T CB -0.361 68.501 68.868 -0.010 0.000 0.883 299 T HN 0.336 nan 8.240 nan 0.000 0.493 300 L N 0.996 122.134 121.223 -0.141 0.000 2.607 300 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 300 L C 0.601 177.399 176.870 -0.120 0.000 1.123 300 L CA -0.207 54.555 54.840 -0.129 0.000 0.890 300 L CB -0.379 41.572 42.059 -0.181 0.000 1.103 300 L HN 0.172 nan 8.230 nan 0.000 0.468 301 T N 1.148 115.640 114.554 -0.103 0.000 2.916 301 T HA 0.210 4.560 4.350 -0.000 0.000 0.303 301 T C 0.065 174.758 174.700 -0.011 0.000 1.025 301 T CA 0.257 62.343 62.100 -0.024 0.000 1.142 301 T CB 1.145 70.069 68.868 0.093 0.000 0.947 301 T HN -0.078 nan 8.240 nan 0.000 0.544 302 K N 1.660 122.048 120.400 -0.020 0.000 2.468 302 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 302 K C -1.417 175.155 176.600 -0.047 0.000 0.932 302 K CA -0.749 55.520 56.287 -0.031 0.000 0.794 302 K CB 2.111 34.585 32.500 -0.044 0.000 1.241 302 K HN 0.399 nan 8.250 nan 0.000 0.428 303 V N 0.771 120.659 119.914 -0.043 0.000 2.686 303 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 303 V C -1.581 174.482 176.094 -0.052 0.000 1.065 303 V CA -0.205 62.055 62.300 -0.067 0.000 0.894 303 V CB 2.038 33.823 31.823 -0.063 0.000 1.004 303 V HN 0.636 nan 8.190 nan 0.000 0.424 304 S N 4.908 120.569 115.700 -0.065 0.000 2.746 304 S HA 0.725 5.195 4.470 -0.000 0.000 0.273 304 S C 0.444 175.014 174.600 -0.049 0.000 1.172 304 S CA 0.861 59.033 58.200 -0.047 0.000 1.116 304 S CB 0.325 63.500 63.200 -0.042 0.000 1.057 304 S HN 2.670 nan 8.310 nan 0.000 0.483 305 G N 5.464 114.242 108.800 -0.037 0.000 2.565 305 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.295 305 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.295 305 G C 0.588 175.461 174.900 -0.044 0.000 1.165 305 G CA 0.204 45.285 45.100 -0.033 0.000 0.977 305 G HN 0.602 nan 8.290 nan 0.000 0.546 306 R N -0.173 120.300 120.500 -0.045 0.000 2.297 306 R HA 0.244 4.584 4.340 -0.000 0.000 0.197 306 R C 0.951 177.184 176.300 -0.112 0.000 0.943 306 R CA 0.075 56.144 56.100 -0.053 0.000 1.038 306 R CB -0.689 29.597 30.300 -0.024 0.000 0.957 306 R HN 0.382 nan 8.270 nan 0.000 0.484 307 L N 1.223 122.370 121.223 -0.126 0.000 2.290 307 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 307 L C -0.650 176.053 176.870 -0.279 0.000 1.078 307 L CA -0.376 54.350 54.840 -0.189 0.000 0.815 307 L CB 1.463 43.452 42.059 -0.117 0.000 1.162 307 L HN -0.281 nan 8.230 nan 0.000 0.435 308 V N 5.420 125.019 119.914 -0.524 0.000 2.540 308 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 308 V C -0.260 175.579 176.094 -0.425 0.000 1.035 308 V CA -0.923 61.037 62.300 -0.567 0.000 0.873 308 V CB 1.725 32.978 31.823 -0.950 0.000 0.992 308 V HN 0.701 nan 8.190 nan 0.000 0.428 309 K N 3.861 124.149 120.400 -0.186 0.000 2.358 309 K HA 0.783 5.103 4.320 -0.000 0.000 0.260 309 K C -1.246 175.349 176.600 -0.008 0.000 0.956 309 K CA -0.486 55.755 56.287 -0.078 0.000 0.834 309 K CB 1.914 34.370 32.500 -0.074 0.000 1.102 309 K HN 0.652 nan 8.250 nan 0.000 0.431 310 V N -0.281 119.669 119.914 0.060 0.000 2.789 310 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 310 V C -0.740 175.342 176.094 -0.020 0.000 1.073 310 V CA -0.699 61.661 62.300 0.100 0.000 0.921 310 V CB 1.806 33.843 31.823 0.357 0.000 1.009 310 V HN 0.641 nan 8.190 nan 0.000 0.426 311 S N 2.034 117.619 115.700 -0.191 0.000 2.568 311 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 311 S C -0.530 173.843 174.600 -0.378 0.000 1.089 311 S CA -0.582 57.435 58.200 -0.305 0.000 0.945 311 S CB 1.812 64.765 63.200 -0.411 0.000 1.077 311 S HN 1.184 nan 8.310 nan 0.000 0.485 312 S N 0.992 116.473 115.700 -0.365 0.000 2.572 312 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 312 S C -1.909 172.513 174.600 -0.297 0.000 1.150 312 S CA -0.665 57.378 58.200 -0.261 0.000 0.944 312 S CB 0.380 63.559 63.200 -0.034 0.000 1.071 312 S HN 0.596 nan 8.310 nan 0.000 0.479 313 W N 4.455 125.614 121.300 -0.235 0.000 2.313 313 W HA 0.580 5.240 4.660 0.000 0.000 0.328 313 W C -0.169 176.362 176.519 0.021 0.000 1.197 313 W CA -0.399 56.775 57.345 -0.285 0.000 1.235 313 W CB 0.522 29.378 29.460 -1.007 0.000 1.158 313 W HN 0.666 nan 8.180 nan 0.000 0.578 314 Y N -0.307 120.047 120.300 0.090 0.000 2.479 314 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 314 Y C -0.713 175.262 175.900 0.126 0.000 1.055 314 Y CA -1.675 56.489 58.100 0.106 0.000 1.023 314 Y CB 1.186 39.684 38.460 0.063 0.000 1.287 314 Y HN 0.268 nan 8.280 nan 0.000 0.447 315 D N 4.127 124.656 120.400 0.214 0.000 2.359 315 D HA -0.020 4.620 4.640 -0.000 0.000 0.250 315 D C 0.627 177.030 176.300 0.172 0.000 1.264 315 D CA 0.077 54.177 54.000 0.167 0.000 0.911 315 D CB 0.570 41.560 40.800 0.315 0.000 1.056 315 D HN 0.877 nan 8.370 nan 0.000 0.499 316 N N 3.126 121.806 118.700 -0.034 0.000 2.519 316 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 316 N C 0.749 176.362 175.510 0.172 0.000 1.062 316 N CA 0.716 53.796 53.050 0.050 0.000 0.910 316 N CB 0.232 38.601 38.487 -0.197 0.000 0.958 316 N HN 0.559 nan 8.380 nan 0.000 0.445 317 E N -0.174 120.167 120.200 0.235 0.000 2.065 317 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 317 E C 1.489 178.283 176.600 0.324 0.000 0.960 317 E CA 0.064 56.644 56.400 0.300 0.000 0.824 317 E CB -0.167 29.777 29.700 0.406 0.000 0.793 317 E HN 0.357 nan 8.360 nan 0.000 0.459 318 W N 1.568 122.928 121.300 0.100 0.000 2.453 318 W HA -0.021 4.639 4.660 -0.000 0.000 0.289 318 W C 1.886 178.430 176.519 0.041 0.000 1.215 318 W CA 1.358 58.693 57.345 -0.018 0.000 1.297 318 W CB 0.117 29.523 29.460 -0.090 0.000 1.113 318 W HN 0.097 nan 8.180 nan 0.000 0.551 319 G N 0.546 109.473 108.800 0.210 0.000 2.464 319 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.214 319 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.214 319 G C 1.273 176.220 174.900 0.078 0.000 1.218 319 G CA 0.960 46.141 45.100 0.135 0.000 0.794 319 G HN 0.204 nan 8.290 nan 0.000 0.542 320 F N 2.068 122.035 119.950 0.027 0.000 2.087 320 F HA -0.193 4.334 4.527 0.000 0.000 0.299 320 F C 3.061 178.802 175.800 -0.098 0.000 1.100 320 F CA 1.987 59.985 58.000 -0.004 0.000 1.226 320 F CB -0.433 38.601 39.000 0.056 0.000 0.983 320 F HN 0.156 nan 8.300 nan 0.000 0.479 321 S N 0.051 115.742 115.700 -0.016 0.000 2.370 321 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 321 S C 1.820 176.182 174.600 -0.396 0.000 1.033 321 S CA 1.400 59.476 58.200 -0.207 0.000 1.011 321 S CB -0.504 62.576 63.200 -0.199 0.000 0.852 321 S HN 0.500 nan 8.310 nan 0.000 0.457 322 N N 0.487 118.898 118.700 -0.481 0.000 2.270 322 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 322 N C 1.691 176.975 175.510 -0.378 0.000 1.016 322 N CA 0.579 53.360 53.050 -0.449 0.000 0.870 322 N CB -0.014 38.209 38.487 -0.441 0.000 0.979 322 N HN 0.223 nan 8.380 nan 0.000 0.431 323 R N 0.791 121.074 120.500 -0.361 0.000 2.115 323 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 323 R C 2.104 178.117 176.300 -0.478 0.000 1.100 323 R CA 0.447 56.307 56.100 -0.400 0.000 0.980 323 R CB -0.501 29.618 30.300 -0.301 0.000 0.875 323 R HN 0.294 nan 8.270 nan 0.000 0.445 324 M N 0.639 119.931 119.600 -0.513 0.000 2.108 324 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 324 M C 2.328 178.381 176.300 -0.411 0.000 1.066 324 M CA 1.492 56.521 55.300 -0.451 0.000 1.107 324 M CB -0.794 31.571 32.600 -0.392 0.000 1.356 324 M HN 0.084 nan 8.290 nan 0.000 0.406 325 L N -0.446 120.485 121.223 -0.487 0.000 2.017 325 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 325 L C 2.132 178.635 176.870 -0.611 0.000 1.073 325 L CA 1.087 55.539 54.840 -0.645 0.000 0.745 325 L CB -0.955 40.513 42.059 -0.985 0.000 0.894 325 L HN 0.237 nan 8.230 nan 0.000 0.432 326 D N -0.351 119.693 120.400 -0.593 0.000 2.123 326 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 326 D C 2.193 178.166 176.300 -0.545 0.000 0.992 326 D CA 1.771 55.353 54.000 -0.697 0.000 0.833 326 D CB -0.304 39.642 40.800 -1.424 0.000 0.954 326 D HN 0.264 nan 8.370 nan 0.000 0.455 327 T N 0.742 115.056 114.554 -0.399 0.000 2.821 327 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 327 T C 2.013 176.657 174.700 -0.093 0.000 1.046 327 T CA 1.139 63.185 62.100 -0.089 0.000 1.139 327 T CB -0.211 68.604 68.868 -0.088 0.000 0.871 327 T HN 0.187 nan 8.240 nan 0.000 0.454 328 A N 2.221 124.929 122.820 -0.186 0.000 1.859 328 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 328 A C 2.192 179.712 177.584 -0.105 0.000 1.198 328 A CA 1.377 53.313 52.037 -0.168 0.000 0.629 328 A CB -0.822 18.031 19.000 -0.246 0.000 0.830 328 A HN 0.361 nan 8.150 nan 0.000 0.446 329 I N -0.054 120.457 120.570 -0.097 0.000 2.069 329 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 329 I C 2.999 179.136 176.117 0.032 0.000 1.053 329 I CA 1.845 63.134 61.300 -0.020 0.000 1.311 329 I CB -1.744 36.274 38.000 0.030 0.000 1.030 329 I HN 0.389 nan 8.210 nan 0.000 0.398 330 A N 0.226 123.102 122.820 0.093 0.000 2.024 330 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 330 A C 2.299 179.946 177.584 0.104 0.000 1.164 330 A CA 1.658 53.791 52.037 0.159 0.000 0.643 330 A CB -0.803 18.387 19.000 0.316 0.000 0.806 330 A HN 0.458 nan 8.150 nan 0.000 0.451 331 L N -0.690 120.571 121.223 0.064 0.000 2.044 331 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 331 L C 2.611 179.496 176.870 0.025 0.000 1.075 331 L CA 2.083 56.951 54.840 0.047 0.000 0.747 331 L CB -0.850 41.218 42.059 0.015 0.000 0.903 331 L HN 0.280 nan 8.230 nan 0.000 0.435 332 A N -0.001 122.819 122.820 -0.000 0.000 1.845 332 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 332 A C 1.847 179.432 177.584 0.001 0.000 1.195 332 A CA 1.809 53.839 52.037 -0.012 0.000 0.616 332 A CB -0.959 18.022 19.000 -0.032 0.000 0.832 332 A HN 0.601 nan 8.150 nan 0.000 0.443 333 N N 0.806 119.513 118.700 0.012 0.000 2.626 333 N HA 0.133 4.873 4.740 -0.000 0.000 0.193 333 N C 0.442 175.964 175.510 0.020 0.000 1.213 333 N CA 0.722 53.783 53.050 0.017 0.000 0.914 333 N CB -0.678 37.826 38.487 0.028 0.000 0.994 333 N HN 0.514 nan 8.380 nan 0.000 0.447 334 A N 0.932 123.766 122.820 0.022 0.000 2.511 334 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 334 A C 0.745 178.325 177.584 -0.006 0.000 1.069 334 A CA -0.086 51.962 52.037 0.018 0.000 0.763 334 A CB 0.143 19.161 19.000 0.029 0.000 1.001 334 A HN 0.359 nan 8.150 nan 0.000 0.498 335 K N 0.000 120.392 120.400 -0.014 0.000 2.780 335 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 335 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 335 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543