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 1tme_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GSDNAEKGKV SNDDASVDFV AEPVKLPENQ TRVAFFYDRA VPIGMLRPGQ DATA SEQUENCE NIESTFVYQE NDLRLNCLLL TPLPSFCPDS TSGPVKTKAP VQWRWVRSGG DATA SEQUENCE TTNFPLMTKQ DYAFLCFSPF TYYKCDLEVT VSALGTDTVA SVLRWAPTGA DATA SEQUENCE PADVTDQLIG YTPSLGETRN PHMWLVGAGN TQISFVVPYN SPLSVLPAAW DATA SEQUENCE FNGWSDFGNT KDFGVAPNAD FGRLWIQGNT SASVRIRYKK MKVFCPRPTL DATA SEQUENCE FFPWPV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.871 174.900 -0.049 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 S N 0.679 116.352 115.700 -0.045 0.000 2.552 2 S HA 0.447 4.917 4.470 0.000 0.000 0.289 2 S C -0.312 174.275 174.600 -0.022 0.000 1.304 2 S CA 0.997 59.181 58.200 -0.028 0.000 1.063 2 S CB 0.416 63.600 63.200 -0.026 0.000 0.848 2 S HN 0.739 nan 8.310 nan 0.000 0.499 3 D N 1.541 121.932 120.400 -0.015 0.000 3.145 3 D HA 0.337 4.977 4.640 0.000 0.000 0.345 3 D C -1.743 174.553 176.300 -0.005 0.000 1.391 3 D CA -0.458 53.536 54.000 -0.010 0.000 0.930 3 D CB 0.823 41.617 40.800 -0.010 0.000 1.451 3 D HN 0.608 nan 8.370 nan 0.000 0.555 4 N N 0.472 119.171 118.700 -0.003 0.000 2.685 4 N HA 0.364 5.104 4.740 0.000 0.000 0.252 4 N C 0.118 175.630 175.510 0.003 0.000 1.261 4 N CA -0.029 53.021 53.050 0.000 0.000 0.768 4 N CB 1.683 40.170 38.487 0.000 0.000 1.304 4 N HN 0.426 nan 8.380 nan 0.000 0.536 5 A N 1.262 124.085 122.820 0.004 0.000 2.042 5 A HA -0.237 4.083 4.320 0.000 0.000 0.222 5 A C 1.873 179.462 177.584 0.008 0.000 1.167 5 A CA 1.586 53.627 52.037 0.007 0.000 0.649 5 A CB -0.177 18.829 19.000 0.009 0.000 0.809 5 A HN 0.535 nan 8.150 nan 0.000 0.457 6 E N 0.340 120.544 120.200 0.007 0.000 2.136 6 E HA -0.256 4.094 4.350 0.000 0.000 0.202 6 E C 1.856 178.461 176.600 0.009 0.000 1.019 6 E CA 1.874 58.279 56.400 0.008 0.000 0.819 6 E CB -0.322 29.381 29.700 0.006 0.000 0.739 6 E HN 0.896 nan 8.360 nan 0.000 0.458 7 K N -0.642 119.763 120.400 0.008 0.000 2.574 7 K HA 0.005 4.326 4.320 0.000 0.000 0.193 7 K C 1.038 177.644 176.600 0.011 0.000 1.035 7 K CA 0.915 57.207 56.287 0.009 0.000 0.982 7 K CB 0.040 32.545 32.500 0.007 0.000 0.795 7 K HN 0.217 nan 8.250 nan 0.000 0.491 8 G N 1.380 110.187 108.800 0.012 0.000 2.176 8 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 8 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 8 G C -0.289 174.619 174.900 0.014 0.000 0.986 8 G CA 0.346 45.455 45.100 0.014 0.000 0.643 8 G HN 0.617 nan 8.290 nan 0.000 0.522 9 K N -1.745 118.662 120.400 0.011 0.000 2.736 9 K HA 0.639 4.959 4.320 0.000 0.000 0.290 9 K C -0.930 175.674 176.600 0.007 0.000 1.033 9 K CA -0.518 55.775 56.287 0.011 0.000 0.852 9 K CB 1.654 34.160 32.500 0.011 0.000 1.494 9 K HN 1.283 nan 8.250 nan 0.000 0.378 10 V N -2.266 117.652 119.914 0.007 0.000 3.078 10 V HA 0.584 4.704 4.120 0.000 0.000 0.311 10 V C 0.054 176.149 176.094 0.001 0.000 1.138 10 V CA -0.718 61.584 62.300 0.003 0.000 1.007 10 V CB 1.556 33.381 31.823 0.003 0.000 1.045 10 V HN 0.944 nan 8.190 nan 0.000 0.432 11 S N 1.969 117.667 115.700 -0.003 0.000 2.784 11 S HA -0.056 4.414 4.470 0.000 0.000 0.322 11 S C 0.339 174.937 174.600 -0.003 0.000 1.234 11 S CA 0.521 58.718 58.200 -0.006 0.000 1.064 11 S CB -1.067 62.125 63.200 -0.013 0.000 0.787 11 S HN 1.118 nan 8.310 nan 0.000 0.506 12 N N 4.585 123.285 118.700 -0.001 0.000 3.034 12 N HA 0.194 4.934 4.740 0.000 0.000 0.265 12 N C -0.890 174.621 175.510 0.001 0.000 1.166 12 N CA -0.591 52.460 53.050 0.001 0.000 1.081 12 N CB 0.218 38.708 38.487 0.003 0.000 1.378 12 N HN 0.536 nan 8.380 nan 0.000 0.520 13 D N 0.293 120.693 120.400 -0.001 0.000 2.371 13 D HA 0.133 4.773 4.640 0.000 0.000 0.242 13 D C 0.024 176.331 176.300 0.012 0.000 1.218 13 D CA 0.233 54.232 54.000 -0.001 0.000 0.945 13 D CB 0.669 41.462 40.800 -0.012 0.000 1.137 13 D HN 0.619 nan 8.370 nan 0.000 0.464 14 D N -2.516 117.893 120.400 0.015 0.000 2.523 14 D HA 0.449 5.089 4.640 0.000 0.000 0.236 14 D C 0.503 176.839 176.300 0.059 0.000 1.094 14 D CA -0.856 53.164 54.000 0.032 0.000 0.942 14 D CB 1.080 41.895 40.800 0.024 0.000 1.447 14 D HN 0.197 nan 8.370 nan 0.000 0.479 15 A N 0.998 123.872 122.820 0.091 0.000 1.940 15 A HA -0.246 4.074 4.320 0.000 0.000 0.221 15 A C 2.055 179.747 177.584 0.182 0.000 1.190 15 A CA 3.278 55.425 52.037 0.183 0.000 0.647 15 A CB -1.479 17.613 19.000 0.154 0.000 0.821 15 A HN 0.893 nan 8.150 nan 0.000 0.457 16 S N -0.579 115.180 115.700 0.098 0.000 2.440 16 S HA -0.128 4.342 4.470 0.000 0.000 0.240 16 S C 1.666 176.271 174.600 0.009 0.000 1.014 16 S CA 1.463 59.701 58.200 0.063 0.000 0.980 16 S CB -0.917 62.304 63.200 0.035 0.000 0.775 16 S HN 0.308 nan 8.310 nan 0.000 0.499 17 V N 2.320 122.220 119.914 -0.024 0.000 2.229 17 V HA -0.122 3.998 4.120 0.000 0.000 0.243 17 V C 2.454 178.435 176.094 -0.188 0.000 1.042 17 V CA 2.216 64.464 62.300 -0.086 0.000 1.000 17 V CB -0.655 31.115 31.823 -0.088 0.000 0.637 17 V HN 0.471 nan 8.190 nan 0.000 0.446 18 D N -1.540 118.638 120.400 -0.370 0.000 2.305 18 D HA 0.112 4.752 4.640 0.000 0.000 0.206 18 D C 0.142 175.929 176.300 -0.856 0.000 0.974 18 D CA 0.623 54.194 54.000 -0.715 0.000 0.871 18 D CB 0.245 40.368 40.800 -1.128 0.000 0.947 18 D HN 0.389 nan 8.370 nan 0.000 0.516 19 F N -0.851 119.098 119.950 -0.002 0.000 2.611 19 F HA 0.296 4.823 4.527 0.000 0.000 0.324 19 F C 0.498 176.297 175.800 -0.002 0.000 1.061 19 F CA -1.342 56.657 58.000 -0.002 0.000 0.954 19 F CB 1.019 40.017 39.000 -0.002 0.000 1.301 19 F HN -0.501 nan 8.300 nan 0.000 0.482 20 V N 2.252 122.313 119.914 0.244 0.000 1.983 20 V HA 0.395 4.515 4.120 0.000 0.000 0.237 20 V C 0.415 176.572 176.094 0.105 0.000 1.601 20 V CA 0.565 62.939 62.300 0.124 0.000 1.566 20 V CB -2.155 29.717 31.823 0.082 0.000 1.557 20 V HN 0.819 nan 8.190 nan 0.000 0.500 21 A N 3.269 126.161 122.820 0.121 0.000 2.681 21 A HA 1.037 5.357 4.320 0.000 0.000 0.278 21 A C -0.416 177.206 177.584 0.064 0.000 1.272 21 A CA -0.607 51.482 52.037 0.088 0.000 0.750 21 A CB 1.781 20.855 19.000 0.124 0.000 1.351 21 A HN 0.558 nan 8.150 nan 0.000 0.514 22 E N -1.153 119.079 120.200 0.054 0.000 2.422 22 E HA 0.444 4.794 4.350 0.000 0.000 0.280 22 E C -3.101 173.518 176.600 0.030 0.000 1.091 22 E CA -1.982 54.441 56.400 0.038 0.000 0.849 22 E CB 0.706 30.422 29.700 0.025 0.000 1.353 22 E HN 0.267 nan 8.360 nan 0.000 0.449 23 P HA -0.007 nan 4.420 nan 0.000 0.261 23 P C 0.692 177.998 177.300 0.011 0.000 1.203 23 P CA -0.075 63.035 63.100 0.017 0.000 0.767 23 P CB 0.380 32.087 31.700 0.012 0.000 0.785 24 V N 0.511 120.432 119.914 0.011 0.000 3.342 24 V HA 0.207 4.327 4.120 0.000 0.000 0.322 24 V C 0.789 176.884 176.094 0.001 0.000 1.370 24 V CA -0.534 61.769 62.300 0.005 0.000 1.170 24 V CB -1.075 30.750 31.823 0.004 0.000 1.101 24 V HN 0.272 nan 8.190 nan 0.000 0.442 25 K N 1.694 122.095 120.400 0.001 0.000 2.451 25 K HA 0.358 4.678 4.320 0.000 0.000 0.280 25 K C -0.667 175.930 176.600 -0.005 0.000 1.020 25 K CA 0.067 56.352 56.287 -0.002 0.000 1.008 25 K CB 0.383 32.882 32.500 -0.002 0.000 0.917 25 K HN 0.584 nan 8.250 nan 0.000 0.478 26 L N 6.202 127.420 121.223 -0.008 0.000 2.346 26 L HA 0.489 4.829 4.340 0.000 0.000 0.274 26 L C -1.847 175.013 176.870 -0.015 0.000 1.007 26 L CA -2.608 52.225 54.840 -0.011 0.000 0.818 26 L CB 1.626 43.678 42.059 -0.012 0.000 1.284 26 L HN 0.746 nan 8.230 nan 0.000 0.424 27 P HA 0.102 nan 4.420 nan 0.000 0.266 27 P C -0.970 176.313 177.300 -0.030 0.000 1.186 27 P CA 0.156 63.242 63.100 -0.023 0.000 0.767 27 P CB 0.572 32.258 31.700 -0.024 0.000 0.820 28 E N 1.128 121.306 120.200 -0.037 0.000 3.287 28 E HA 0.141 4.491 4.350 0.000 0.000 0.355 28 E C -0.708 175.854 176.600 -0.064 0.000 1.027 28 E CA -0.300 56.072 56.400 -0.048 0.000 0.840 28 E CB -0.303 29.377 29.700 -0.033 0.000 1.273 28 E HN 0.242 nan 8.360 nan 0.000 0.458 29 N N 2.825 121.463 118.700 -0.103 0.000 2.294 29 N HA 0.001 4.741 4.740 0.000 0.000 0.186 29 N C 0.580 175.980 175.510 -0.184 0.000 1.107 29 N CA 0.126 53.090 53.050 -0.143 0.000 0.884 29 N CB 0.408 38.762 38.487 -0.222 0.000 1.030 29 N HN 0.528 nan 8.380 nan 0.000 0.482 30 Q N 0.542 120.231 119.800 -0.185 0.000 2.576 30 Q HA -0.061 4.279 4.340 0.000 0.000 0.218 30 Q C 0.784 176.890 176.000 0.178 0.000 0.983 30 Q CA 1.061 56.810 55.803 -0.090 0.000 0.920 30 Q CB -0.310 28.456 28.738 0.048 0.000 0.973 30 Q HN 0.373 nan 8.270 nan 0.000 0.528 31 T N -2.490 112.110 114.554 0.077 0.000 3.244 31 T HA 0.197 4.547 4.350 0.000 0.000 0.254 31 T C 0.335 175.085 174.700 0.084 0.000 1.024 31 T CA -0.382 61.768 62.100 0.084 0.000 0.920 31 T CB 0.114 68.991 68.868 0.016 0.000 1.042 31 T HN 0.030 nan 8.240 nan 0.000 0.572 32 R N 0.873 121.464 120.500 0.153 0.000 2.254 32 R HA 0.400 4.740 4.340 0.000 0.000 0.318 32 R C 1.138 177.581 176.300 0.237 0.000 1.031 32 R CA -0.442 55.748 56.100 0.151 0.000 0.905 32 R CB 1.298 31.677 30.300 0.132 0.000 1.050 32 R HN -0.001 nan 8.270 nan 0.000 0.456 33 V N 3.188 123.193 119.914 0.152 0.000 2.233 33 V HA -0.431 3.690 4.120 0.000 0.000 0.256 33 V C 2.369 178.680 176.094 0.361 0.000 1.069 33 V CA 2.622 65.063 62.300 0.235 0.000 1.054 33 V CB -0.818 31.028 31.823 0.039 0.000 0.664 33 V HN 1.021 nan 8.190 nan 0.000 0.453 34 A N -0.728 122.229 122.820 0.228 0.000 1.849 34 A HA -0.303 4.018 4.320 0.000 0.000 0.217 34 A C 2.091 179.858 177.584 0.306 0.000 1.202 34 A CA 2.492 54.672 52.037 0.239 0.000 0.629 34 A CB -0.927 18.175 19.000 0.170 0.000 0.834 34 A HN 0.537 nan 8.150 nan 0.000 0.447 35 F N -0.594 119.449 119.950 0.155 0.000 2.091 35 F HA -0.219 4.308 4.527 0.000 0.000 0.299 35 F C 1.986 177.879 175.800 0.155 0.000 1.103 35 F CA 1.930 60.011 58.000 0.135 0.000 1.228 35 F CB -0.698 38.371 39.000 0.116 0.000 0.984 35 F HN 0.297 nan 8.300 nan 0.000 0.477 36 F N -0.296 119.747 119.950 0.156 0.000 2.095 36 F HA -0.288 4.239 4.527 0.000 0.000 0.298 36 F C 1.968 177.654 175.800 -0.189 0.000 1.104 36 F CA 1.953 59.908 58.000 -0.076 0.000 1.232 36 F CB -0.972 37.980 39.000 -0.079 0.000 0.987 36 F HN 0.011 nan 8.300 nan 0.000 0.475 37 Y N -0.694 119.749 120.300 0.238 0.000 2.583 37 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 37 Y C 1.271 177.246 175.900 0.124 0.000 1.157 37 Y CA 0.730 58.920 58.100 0.151 0.000 1.315 37 Y CB -0.560 38.023 38.460 0.205 0.000 1.021 37 Y HN -0.050 nan 8.280 nan 0.000 0.536 38 D N 1.662 122.126 120.400 0.107 0.000 2.977 38 D HA 0.013 4.653 4.640 0.000 0.000 0.241 38 D C -0.092 176.129 176.300 -0.131 0.000 1.206 38 D CA 0.010 54.015 54.000 0.008 0.000 0.902 38 D CB -0.388 40.398 40.800 -0.023 0.000 1.131 38 D HN 0.355 nan 8.370 nan 0.000 0.447 39 R N -1.040 119.401 120.500 -0.098 0.000 2.651 39 R HA 0.718 5.058 4.340 0.000 0.000 0.278 39 R C -0.846 175.400 176.300 -0.090 0.000 1.010 39 R CA -1.092 54.921 56.100 -0.145 0.000 0.896 39 R CB 0.862 31.023 30.300 -0.232 0.000 1.211 39 R HN -0.083 nan 8.270 nan 0.000 0.456 40 A N 2.000 124.755 122.820 -0.108 0.000 2.477 40 A HA 0.475 4.795 4.320 0.000 0.000 0.246 40 A C -0.265 177.275 177.584 -0.073 0.000 1.078 40 A CA -0.189 51.783 52.037 -0.107 0.000 0.770 40 A CB 0.578 19.508 19.000 -0.116 0.000 1.011 40 A HN 0.454 nan 8.150 nan 0.000 0.494 41 V N 4.909 124.782 119.914 -0.069 0.000 2.777 41 V HA 0.369 4.489 4.120 0.000 0.000 0.306 41 V C -2.560 173.516 176.094 -0.029 0.000 1.112 41 V CA -1.367 60.921 62.300 -0.019 0.000 0.917 41 V CB 2.354 34.215 31.823 0.063 0.000 1.018 41 V HN 0.831 nan 8.190 nan 0.000 0.426 42 P HA 0.262 nan 4.420 nan 0.000 0.267 42 P C 0.574 177.876 177.300 0.003 0.000 1.205 42 P CA 0.216 63.303 63.100 -0.022 0.000 0.765 42 P CB 0.572 32.260 31.700 -0.019 0.000 0.828 43 I N 0.184 120.748 120.570 -0.010 0.000 4.187 43 I HA 0.524 4.694 4.170 0.000 0.000 0.326 43 I C 0.717 176.840 176.117 0.010 0.000 1.302 43 I CA 0.001 61.309 61.300 0.014 0.000 1.196 43 I CB 0.497 38.497 38.000 -0.001 0.000 1.095 43 I HN 0.408 nan 8.210 nan 0.000 0.411 44 G N 1.907 110.705 108.800 -0.003 0.000 2.348 44 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 44 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 44 G C -1.519 173.380 174.900 -0.002 0.000 1.258 44 G CA -0.278 44.822 45.100 0.000 0.000 0.868 44 G HN 0.294 nan 8.290 nan 0.000 0.488 45 M N -1.186 118.419 119.600 0.009 0.000 2.569 45 M HA 0.853 5.333 4.480 0.000 0.000 0.279 45 M C -1.790 174.526 176.300 0.027 0.000 1.253 45 M CA -0.725 54.582 55.300 0.012 0.000 0.867 45 M CB 1.774 34.380 32.600 0.009 0.000 1.727 45 M HN 0.396 nan 8.290 nan 0.000 0.467 46 L N 1.965 123.207 121.223 0.031 0.000 2.313 46 L HA 0.709 5.049 4.340 0.000 0.000 0.283 46 L C -0.491 176.410 176.870 0.050 0.000 1.013 46 L CA -0.544 54.326 54.840 0.049 0.000 0.816 46 L CB 1.714 43.809 42.059 0.061 0.000 1.236 46 L HN 0.858 nan 8.230 nan 0.000 0.419 47 R N 5.509 126.044 120.500 0.059 0.000 2.409 47 R HA 0.472 4.813 4.340 0.000 0.000 0.313 47 R C -2.677 173.658 176.300 0.058 0.000 0.953 47 R CA -1.695 54.435 56.100 0.049 0.000 0.849 47 R CB 1.768 32.092 30.300 0.039 0.000 1.171 47 R HN 0.197 nan 8.270 nan 0.000 0.458 48 P HA 0.071 nan 4.420 nan 0.000 0.266 48 P C 0.355 177.659 177.300 0.006 0.000 1.215 48 P CA 0.173 63.302 63.100 0.050 0.000 0.763 48 P CB 1.263 32.984 31.700 0.035 0.000 0.806 49 G N 2.762 111.545 108.800 -0.029 0.000 2.572 49 G HA2 -0.029 3.931 3.960 0.000 0.000 0.216 49 G HA3 -0.029 3.931 3.960 0.000 0.000 0.216 49 G C 0.239 175.086 174.900 -0.089 0.000 1.133 49 G CA 0.227 45.275 45.100 -0.088 0.000 0.791 49 G HN 0.623 nan 8.290 nan 0.000 0.538 50 Q N -0.273 119.486 119.800 -0.067 0.000 2.522 50 Q HA 0.202 4.542 4.340 0.000 0.000 0.285 50 Q C -1.077 174.914 176.000 -0.015 0.000 0.982 50 Q CA -0.946 54.829 55.803 -0.047 0.000 0.805 50 Q CB 0.448 29.140 28.738 -0.077 0.000 1.457 50 Q HN 0.150 nan 8.270 nan 0.000 0.394 51 N N 0.168 118.860 118.700 -0.015 0.000 2.150 51 N HA -0.118 4.622 4.740 0.000 0.000 0.222 51 N C 0.799 176.299 175.510 -0.017 0.000 1.280 51 N CA 0.497 53.542 53.050 -0.008 0.000 0.867 51 N CB 0.397 38.886 38.487 0.003 0.000 1.077 51 N HN 0.607 nan 8.380 nan 0.000 0.444 52 I N 0.245 120.797 120.570 -0.029 0.000 3.428 52 I HA -0.085 4.085 4.170 0.000 0.000 0.286 52 I C 0.720 176.833 176.117 -0.006 0.000 1.287 52 I CA 0.942 62.200 61.300 -0.071 0.000 1.396 52 I CB 0.016 37.936 38.000 -0.134 0.000 1.062 52 I HN 0.558 nan 8.210 nan 0.000 0.471 53 E N -0.020 120.199 120.200 0.030 0.000 2.463 53 E HA 0.105 4.455 4.350 0.000 0.000 0.193 53 E C 0.046 176.657 176.600 0.018 0.000 1.041 53 E CA -0.164 56.278 56.400 0.071 0.000 0.879 53 E CB 0.465 30.237 29.700 0.120 0.000 0.997 53 E HN 0.359 nan 8.360 nan 0.000 0.478 54 S N -0.459 115.240 115.700 -0.002 0.000 2.751 54 S HA 0.359 4.829 4.470 0.000 0.000 0.310 54 S C -0.048 174.541 174.600 -0.019 0.000 1.128 54 S CA -0.916 57.265 58.200 -0.031 0.000 0.931 54 S CB 1.645 64.823 63.200 -0.037 0.000 1.177 54 S HN -0.155 nan 8.310 nan 0.000 0.530 55 T N 2.596 117.128 114.554 -0.036 0.000 2.752 55 T HA 0.261 4.611 4.350 0.000 0.000 0.295 55 T C -0.247 174.459 174.700 0.010 0.000 0.923 55 T CA -0.068 62.022 62.100 -0.016 0.000 1.112 55 T CB -0.654 68.192 68.868 -0.037 0.000 0.884 55 T HN 0.404 nan 8.240 nan 0.000 0.525 56 F N 5.319 125.197 119.950 -0.121 0.000 2.607 56 F HA 0.344 4.871 4.527 0.000 0.000 0.374 56 F C -0.328 175.372 175.800 -0.167 0.000 1.104 56 F CA 0.027 57.945 58.000 -0.137 0.000 1.296 56 F CB 0.403 39.296 39.000 -0.178 0.000 1.085 56 F HN 0.248 nan 8.300 nan 0.000 0.584 57 V N 6.580 125.834 119.914 -1.099 0.000 2.668 57 V HA 0.147 4.267 4.120 0.000 0.000 0.304 57 V C -1.089 174.424 176.094 -0.969 0.000 1.071 57 V CA -1.160 60.651 62.300 -0.815 0.000 0.894 57 V CB 1.199 32.813 31.823 -0.348 0.000 1.008 57 V HN 0.553 nan 8.190 nan 0.000 0.425 58 Y N 3.049 123.120 120.300 -0.381 0.000 2.944 58 Y HA 0.115 4.665 4.550 0.000 0.000 0.340 58 Y C 0.677 176.465 175.900 -0.188 0.000 1.275 58 Y CA 0.975 58.984 58.100 -0.153 0.000 1.590 58 Y CB 0.068 38.560 38.460 0.053 0.000 1.218 58 Y HN 0.691 nan 8.280 nan 0.000 0.576 59 Q N 3.030 122.842 119.800 0.021 0.000 2.263 59 Q HA 0.223 4.563 4.340 0.000 0.000 0.262 59 Q C -1.305 174.704 176.000 0.015 0.000 0.984 59 Q CA -0.685 55.107 55.803 -0.019 0.000 0.813 59 Q CB 1.543 30.226 28.738 -0.092 0.000 1.299 59 Q HN 0.723 nan 8.270 nan 0.000 0.428 60 E N 3.339 123.547 120.200 0.012 0.000 2.222 60 E HA 0.396 4.747 4.350 0.000 0.000 0.272 60 E C -1.481 175.142 176.600 0.039 0.000 0.982 60 E CA -0.428 55.988 56.400 0.026 0.000 0.842 60 E CB 1.454 31.167 29.700 0.021 0.000 1.144 60 E HN 0.766 nan 8.360 nan 0.000 0.397 61 N N 2.778 121.511 118.700 0.056 0.000 2.752 61 N HA 0.056 4.796 4.740 0.000 0.000 0.268 61 N C -1.710 173.835 175.510 0.059 0.000 1.190 61 N CA -0.249 52.830 53.050 0.050 0.000 0.897 61 N CB 0.543 39.050 38.487 0.032 0.000 1.515 61 N HN 0.489 nan 8.380 nan 0.000 0.567 62 D N 4.077 124.514 120.400 0.062 0.000 2.697 62 D HA -0.193 4.447 4.640 0.000 0.000 0.238 62 D C 0.485 176.826 176.300 0.068 0.000 1.152 62 D CA 1.586 55.620 54.000 0.056 0.000 0.666 62 D CB -0.818 40.004 40.800 0.037 0.000 1.037 62 D HN 0.781 nan 8.370 nan 0.000 0.423 63 L N -3.421 117.872 121.223 0.117 0.000 5.051 63 L HA -0.351 3.989 4.340 0.000 0.000 0.432 63 L C 0.832 177.814 176.870 0.185 0.000 1.055 63 L CA 1.568 56.509 54.840 0.169 0.000 1.095 63 L CB -1.324 40.748 42.059 0.022 0.000 1.957 63 L HN 0.312 nan 8.230 nan 0.000 0.727 64 R N 0.978 121.550 120.500 0.122 0.000 2.297 64 R HA 0.740 5.080 4.340 0.000 0.000 0.308 64 R C -0.304 176.048 176.300 0.086 0.000 1.029 64 R CA -0.505 55.652 56.100 0.095 0.000 0.929 64 R CB 1.174 31.509 30.300 0.059 0.000 1.046 64 R HN 0.101 nan 8.270 nan 0.000 0.461 65 L N 1.868 123.140 121.223 0.081 0.000 2.330 65 L HA 0.366 4.706 4.340 0.000 0.000 0.271 65 L C 0.890 177.818 176.870 0.097 0.000 1.013 65 L CA -0.793 54.089 54.840 0.069 0.000 0.816 65 L CB 1.815 43.894 42.059 0.035 0.000 1.287 65 L HN 0.778 nan 8.230 nan 0.000 0.435 66 N N -0.127 118.656 118.700 0.139 0.000 2.362 66 N HA 0.111 4.851 4.740 0.000 0.000 0.204 66 N C -0.222 175.499 175.510 0.352 0.000 1.166 66 N CA -0.401 52.782 53.050 0.222 0.000 0.831 66 N CB 0.347 38.956 38.487 0.204 0.000 1.008 66 N HN 0.440 nan 8.380 nan 0.000 0.472 67 C N 0.878 120.304 119.300 0.210 0.000 3.113 67 C HA 0.672 5.132 4.460 0.000 0.000 0.376 67 C C -1.841 173.100 174.990 -0.081 0.000 1.077 67 C CA -1.032 58.009 59.018 0.039 0.000 1.253 67 C CB 0.805 28.624 27.740 0.132 0.000 1.637 67 C HN 0.425 nan 8.230 nan 0.000 0.535 68 L N 4.722 125.834 121.223 -0.186 0.000 2.434 68 L HA 0.861 5.201 4.340 0.000 0.000 0.260 68 L C -1.508 175.269 176.870 -0.156 0.000 0.983 68 L CA -0.565 54.195 54.840 -0.133 0.000 0.820 68 L CB 1.558 43.589 42.059 -0.046 0.000 1.361 68 L HN 0.668 nan 8.230 nan 0.000 0.410 69 L N 3.832 124.995 121.223 -0.100 0.000 2.315 69 L HA 0.416 4.757 4.340 0.000 0.000 0.283 69 L C -0.340 176.538 176.870 0.013 0.000 1.089 69 L CA 0.150 54.954 54.840 -0.060 0.000 0.833 69 L CB 0.317 42.356 42.059 -0.033 0.000 1.170 69 L HN 0.689 nan 8.230 nan 0.000 0.442 70 L N 5.528 126.788 121.223 0.061 0.000 2.415 70 L HA 0.250 4.590 4.340 0.000 0.000 0.269 70 L C 0.322 177.323 176.870 0.218 0.000 1.244 70 L CA 0.162 55.080 54.840 0.131 0.000 1.113 70 L CB -0.560 41.637 42.059 0.229 0.000 1.352 70 L HN 0.713 nan 8.230 nan 0.000 0.433 71 T N 1.150 115.788 114.554 0.140 0.000 2.982 71 T HA 0.375 4.725 4.350 0.000 0.000 0.321 71 T C -2.149 172.591 174.700 0.068 0.000 1.229 71 T CA -1.234 60.976 62.100 0.183 0.000 1.044 71 T CB 2.007 70.966 68.868 0.152 0.000 1.184 71 T HN 0.043 nan 8.240 nan 0.000 0.477 72 P HA 0.077 nan 4.420 nan 0.000 0.218 72 P C 0.630 177.913 177.300 -0.029 0.000 1.149 72 P CA 0.338 63.346 63.100 -0.152 0.000 0.817 72 P CB -0.030 31.199 31.700 -0.785 0.000 0.785 73 L N 0.998 122.232 121.223 0.019 0.000 2.473 73 L HA 0.166 4.507 4.340 0.000 0.000 0.268 73 L C -1.955 174.981 176.870 0.109 0.000 1.215 73 L CA -1.538 53.369 54.840 0.111 0.000 0.823 73 L CB -1.201 40.942 42.059 0.140 0.000 1.099 73 L HN -0.099 nan 8.230 nan 0.000 0.483 74 P HA 0.137 nan 4.420 nan 0.000 0.267 74 P C -0.979 176.350 177.300 0.048 0.000 1.205 74 P CA -0.147 63.010 63.100 0.095 0.000 0.765 74 P CB 0.749 32.533 31.700 0.141 0.000 0.828 75 S N 2.734 118.400 115.700 -0.056 0.000 2.588 75 S HA 0.879 5.349 4.470 0.000 0.000 0.275 75 S C -1.433 173.005 174.600 -0.270 0.000 1.130 75 S CA -0.550 57.579 58.200 -0.118 0.000 0.855 75 S CB 1.509 64.706 63.200 -0.004 0.000 1.116 75 S HN 0.295 nan 8.310 nan 0.000 0.472 76 F N 0.094 119.688 119.950 -0.594 0.000 2.829 76 F HA 0.408 4.935 4.527 0.000 0.000 0.319 76 F C -0.886 174.882 175.800 -0.055 0.000 1.153 76 F CA -1.395 56.288 58.000 -0.529 0.000 0.912 76 F CB 0.203 38.496 39.000 -1.178 0.000 1.292 76 F HN 1.009 nan 8.300 nan 0.000 0.447 77 C N 4.843 123.478 119.300 -1.107 0.000 2.211 77 C HA 0.119 4.579 4.460 0.000 0.000 0.393 77 C C -1.970 173.123 174.990 0.172 0.000 1.531 77 C CA -0.447 58.267 59.018 -0.507 0.000 1.465 77 C CB -1.050 26.287 27.740 -0.672 0.000 2.534 77 C HN 0.302 nan 8.230 nan 0.000 0.592 78 P HA -0.024 nan 4.420 nan 0.000 0.259 78 P C -0.147 177.256 177.300 0.172 0.000 1.163 78 P CA 0.639 63.858 63.100 0.199 0.000 0.760 78 P CB 0.338 32.064 31.700 0.044 0.000 0.762 79 D N 1.759 122.160 120.400 0.002 0.000 2.382 79 D HA 0.312 4.952 4.640 0.000 0.000 0.240 79 D C -0.152 176.126 176.300 -0.037 0.000 1.146 79 D CA 0.380 54.327 54.000 -0.087 0.000 0.897 79 D CB 0.479 40.932 40.800 -0.579 0.000 1.197 79 D HN 0.324 nan 8.370 nan 0.000 0.432 80 S N 0.082 115.797 115.700 0.025 0.000 2.533 80 S HA 0.285 4.755 4.470 0.000 0.000 0.271 80 S C 1.100 175.729 174.600 0.048 0.000 1.143 80 S CA 0.052 58.272 58.200 0.032 0.000 0.891 80 S CB 1.084 64.309 63.200 0.042 0.000 1.105 80 S HN 0.498 nan 8.310 nan 0.000 0.468 81 T N 0.426 115.004 114.554 0.040 0.000 2.755 81 T HA -0.230 4.120 4.350 0.000 0.000 0.266 81 T C 1.663 176.392 174.700 0.049 0.000 1.041 81 T CA 2.335 64.461 62.100 0.044 0.000 1.147 81 T CB -0.977 67.912 68.868 0.036 0.000 0.847 81 T HN 1.289 nan 8.240 nan 0.000 0.478 82 S N 0.683 116.413 115.700 0.050 0.000 2.577 82 S HA 0.514 4.984 4.470 0.000 0.000 0.219 82 S C 0.843 175.487 174.600 0.073 0.000 0.962 82 S CA 0.311 58.544 58.200 0.054 0.000 0.921 82 S CB -0.743 62.484 63.200 0.044 0.000 0.789 82 S HN 1.571 nan 8.310 nan 0.000 0.497 83 G N 1.356 110.211 108.800 0.093 0.000 2.525 83 G HA2 0.062 4.022 3.960 0.000 0.000 0.685 83 G HA3 0.062 4.022 3.960 0.000 0.000 0.685 83 G C -3.471 171.529 174.900 0.167 0.000 1.285 83 G CA -0.840 44.342 45.100 0.137 0.000 0.849 83 G HN 0.172 nan 8.290 nan 0.000 0.653 84 P HA 0.263 nan 4.420 nan 0.000 0.260 84 P C 0.617 178.012 177.300 0.158 0.000 1.185 84 P CA -0.091 63.198 63.100 0.315 0.000 0.763 84 P CB 0.769 32.825 31.700 0.593 0.000 0.776 85 V N 5.716 125.689 119.914 0.097 0.000 2.324 85 V HA -0.041 4.079 4.120 0.000 0.000 0.244 85 V C 1.638 177.710 176.094 -0.037 0.000 1.144 85 V CA 0.577 62.894 62.300 0.028 0.000 1.158 85 V CB -1.151 30.679 31.823 0.011 0.000 1.254 85 V HN 0.519 nan 8.190 nan 0.000 0.492 86 K N 1.580 121.964 120.400 -0.026 0.000 2.519 86 K HA -0.093 4.227 4.320 0.000 0.000 0.196 86 K C 1.774 178.336 176.600 -0.064 0.000 1.041 86 K CA 1.230 57.468 56.287 -0.083 0.000 0.954 86 K CB -0.132 32.351 32.500 -0.028 0.000 0.774 86 K HN 0.835 nan 8.250 nan 0.000 0.480 87 T N -1.217 113.315 114.554 -0.036 0.000 3.252 87 T HA 0.090 4.440 4.350 0.000 0.000 0.250 87 T C 0.187 174.861 174.700 -0.044 0.000 1.123 87 T CA -0.166 61.937 62.100 0.004 0.000 1.006 87 T CB -0.100 68.783 68.868 0.026 0.000 0.992 87 T HN 0.018 nan 8.240 nan 0.000 0.547 88 K N 0.526 120.811 120.400 -0.192 0.000 2.400 88 K HA 0.741 5.062 4.320 0.000 0.000 0.246 88 K C -0.626 175.563 176.600 -0.685 0.000 0.995 88 K CA -1.219 54.799 56.287 -0.448 0.000 0.840 88 K CB 1.941 34.289 32.500 -0.254 0.000 1.293 88 K HN 0.072 nan 8.250 nan 0.000 0.445 89 A N 2.597 124.805 122.820 -1.019 0.000 2.540 89 A HA 0.200 4.520 4.320 0.000 0.000 0.239 89 A C -2.110 175.301 177.584 -0.289 0.000 1.061 89 A CA -0.738 50.921 52.037 -0.630 0.000 0.758 89 A CB -0.841 17.976 19.000 -0.305 0.000 0.991 89 A HN 0.349 nan 8.150 nan 0.000 0.502 90 P HA 0.234 nan 4.420 nan 0.000 0.266 90 P C -0.166 177.100 177.300 -0.057 0.000 1.193 90 P CA 0.235 63.240 63.100 -0.158 0.000 0.770 90 P CB 0.436 32.051 31.700 -0.142 0.000 0.836 91 V N -0.525 119.409 119.914 0.034 0.000 3.141 91 V HA 0.445 4.565 4.120 0.000 0.000 0.312 91 V C -0.304 175.904 176.094 0.190 0.000 1.157 91 V CA -1.229 61.120 62.300 0.083 0.000 1.041 91 V CB 1.605 33.477 31.823 0.081 0.000 1.071 91 V HN 0.442 nan 8.190 nan 0.000 0.441 92 Q N 0.903 120.781 119.800 0.130 0.000 2.271 92 Q HA 0.179 4.519 4.340 0.000 0.000 0.273 92 Q C -1.563 174.590 176.000 0.255 0.000 1.051 92 Q CA -0.031 55.868 55.803 0.160 0.000 0.901 92 Q CB 0.502 29.282 28.738 0.070 0.000 1.174 92 Q HN 0.736 nan 8.270 nan 0.000 0.385 93 W N 2.495 123.734 121.300 -0.103 0.000 2.332 93 W HA 0.317 4.977 4.660 0.000 0.000 0.351 93 W C 0.969 177.319 176.519 -0.282 0.000 1.195 93 W CA -0.677 56.512 57.345 -0.260 0.000 1.334 93 W CB 0.689 29.972 29.460 -0.296 0.000 1.206 93 W HN 0.632 nan 8.180 nan 0.000 0.637 94 R N 0.308 120.582 120.500 -0.377 0.000 2.334 94 R HA 0.141 4.481 4.340 0.000 0.000 0.216 94 R C -1.048 175.399 176.300 0.246 0.000 0.905 94 R CA 0.199 56.251 56.100 -0.080 0.000 1.064 94 R CB 0.119 30.427 30.300 0.015 0.000 1.046 94 R HN 0.466 nan 8.270 nan 0.000 0.508 95 W N -2.947 118.552 121.300 0.330 0.000 3.153 95 W HA 0.456 5.116 4.660 0.000 0.000 0.316 95 W C -1.375 175.321 176.519 0.296 0.000 1.255 95 W CA -1.208 56.300 57.345 0.270 0.000 1.192 95 W CB 0.263 29.844 29.460 0.201 0.000 1.400 95 W HN -0.453 nan 8.180 nan 0.000 0.568 96 V N 2.984 123.203 119.914 0.508 0.000 2.732 96 V HA 0.546 4.666 4.120 0.000 0.000 0.297 96 V C 0.123 176.433 176.094 0.360 0.000 1.060 96 V CA -0.520 61.990 62.300 0.349 0.000 1.038 96 V CB 1.164 33.168 31.823 0.300 0.000 1.003 96 V HN 0.627 nan 8.190 nan 0.000 0.481 97 R N 2.373 122.996 120.500 0.205 0.000 2.564 97 R HA 0.375 4.715 4.340 0.000 0.000 0.284 97 R C -0.585 175.700 176.300 -0.024 0.000 1.031 97 R CA -0.407 55.781 56.100 0.147 0.000 0.904 97 R CB 1.750 32.236 30.300 0.311 0.000 1.199 97 R HN 0.747 nan 8.270 nan 0.000 0.443 98 S N 1.767 117.441 115.700 -0.044 0.000 2.563 98 S HA -0.005 4.465 4.470 0.000 0.000 0.294 98 S C 1.458 176.003 174.600 -0.092 0.000 1.279 98 S CA 0.468 58.604 58.200 -0.107 0.000 1.069 98 S CB 1.187 64.313 63.200 -0.124 0.000 0.828 98 S HN 0.833 nan 8.310 nan 0.000 0.497 99 G N 2.672 111.413 108.800 -0.098 0.000 2.475 99 G HA2 0.193 4.154 3.960 0.000 0.000 0.220 99 G HA3 0.193 4.154 3.960 0.000 0.000 0.220 99 G C 0.634 175.504 174.900 -0.050 0.000 1.125 99 G CA 0.777 45.819 45.100 -0.096 0.000 0.755 99 G HN 0.894 nan 8.290 nan 0.000 0.565 100 G N -2.101 106.674 108.800 -0.042 0.000 2.896 100 G HA2 0.359 4.319 3.960 0.000 0.000 0.247 100 G HA3 0.359 4.319 3.960 0.000 0.000 0.247 100 G C 0.740 175.621 174.900 -0.031 0.000 1.187 100 G CA 0.858 45.945 45.100 -0.022 0.000 0.837 100 G HN -0.068 nan 8.290 nan 0.000 0.559 101 T N 1.278 115.820 114.554 -0.021 0.000 2.595 101 T HA -0.029 4.321 4.350 0.000 0.000 0.264 101 T C 1.721 176.394 174.700 -0.046 0.000 1.058 101 T CA 2.178 64.262 62.100 -0.026 0.000 1.166 101 T CB -0.794 68.065 68.868 -0.015 0.000 0.863 101 T HN 0.878 nan 8.240 nan 0.000 0.415 102 T N 0.442 114.971 114.554 -0.042 0.000 2.860 102 T HA 0.179 4.529 4.350 0.000 0.000 0.299 102 T C 0.964 175.577 174.700 -0.144 0.000 1.045 102 T CA -0.270 61.792 62.100 -0.064 0.000 1.071 102 T CB 0.361 69.215 68.868 -0.022 0.000 0.985 102 T HN 0.289 nan 8.240 nan 0.000 0.537 103 N N 0.012 118.566 118.700 -0.243 0.000 2.091 103 N HA -0.054 4.686 4.740 0.000 0.000 0.193 103 N C -0.329 174.732 175.510 -0.749 0.000 1.021 103 N CA 1.210 53.924 53.050 -0.559 0.000 0.862 103 N CB -0.244 37.684 38.487 -0.932 0.000 1.018 103 N HN 0.513 nan 8.380 nan 0.000 0.429 104 F N -0.216 119.700 119.950 -0.057 0.000 2.546 104 F HA 0.476 5.003 4.527 0.000 0.000 0.320 104 F C -1.840 173.925 175.800 -0.059 0.000 1.076 104 F CA -2.609 55.347 58.000 -0.073 0.000 0.928 104 F CB 0.801 39.750 39.000 -0.084 0.000 1.189 104 F HN -0.202 nan 8.300 nan 0.000 0.465 105 P HA 0.371 nan 4.420 nan 0.000 0.297 105 P C -0.957 176.400 177.300 0.095 0.000 1.303 105 P CA -0.521 62.689 63.100 0.184 0.000 0.753 105 P CB 0.644 32.379 31.700 0.058 0.000 1.281 106 L N 0.333 121.600 121.223 0.072 0.000 2.325 106 L HA 0.378 4.718 4.340 0.000 0.000 0.279 106 L C 1.965 178.737 176.870 -0.162 0.000 1.054 106 L CA -0.549 54.267 54.840 -0.041 0.000 0.804 106 L CB 0.982 43.032 42.059 -0.014 0.000 1.200 106 L HN 0.414 nan 8.230 nan 0.000 0.436 107 M N 1.306 120.747 119.600 -0.265 0.000 2.200 107 M HA -0.027 4.453 4.480 0.000 0.000 0.265 107 M C 0.860 176.645 176.300 -0.857 0.000 1.066 107 M CA 1.187 56.146 55.300 -0.569 0.000 1.127 107 M CB 0.218 32.434 32.600 -0.640 0.000 1.379 107 M HN 0.778 nan 8.290 nan 0.000 0.420 108 T N 0.401 114.608 114.554 -0.579 0.000 2.913 108 T HA 0.444 4.794 4.350 0.000 0.000 0.287 108 T C -0.546 174.043 174.700 -0.185 0.000 1.008 108 T CA -0.878 60.938 62.100 -0.473 0.000 1.067 108 T CB 1.366 70.027 68.868 -0.344 0.000 0.996 108 T HN 0.123 nan 8.240 nan 0.000 0.513 109 K N 2.103 122.431 120.400 -0.120 0.000 2.123 109 K HA 0.625 4.945 4.320 0.000 0.000 0.259 109 K C -0.041 176.570 176.600 0.018 0.000 0.960 109 K CA -0.689 55.584 56.287 -0.023 0.000 0.872 109 K CB 1.101 33.602 32.500 0.002 0.000 1.079 109 K HN 0.849 nan 8.250 nan 0.000 0.440 110 Q N 0.383 120.216 119.800 0.054 0.000 3.044 110 Q HA 0.058 4.398 4.340 0.000 0.000 0.299 110 Q C -1.742 174.344 176.000 0.144 0.000 0.896 110 Q CA -0.755 55.108 55.803 0.100 0.000 0.802 110 Q CB 0.327 29.156 28.738 0.151 0.000 1.649 110 Q HN 0.481 nan 8.270 nan 0.000 0.483 111 D N 1.151 121.643 120.400 0.153 0.000 2.517 111 D HA 0.148 4.788 4.640 0.000 0.000 0.220 111 D C 0.565 177.056 176.300 0.320 0.000 1.158 111 D CA -0.174 53.960 54.000 0.222 0.000 0.992 111 D CB -0.507 40.438 40.800 0.241 0.000 1.058 111 D HN 0.489 nan 8.370 nan 0.000 0.516 112 Y N 3.047 123.444 120.300 0.163 0.000 2.139 112 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 112 Y C 2.106 178.127 175.900 0.202 0.000 1.179 112 Y CA 2.177 60.379 58.100 0.169 0.000 1.161 112 Y CB -0.190 38.344 38.460 0.125 0.000 0.970 112 Y HN 0.456 nan 8.280 nan 0.000 0.511 113 A N -0.243 122.746 122.820 0.281 0.000 1.851 113 A HA -0.283 4.037 4.320 0.000 0.000 0.216 113 A C 2.181 179.931 177.584 0.277 0.000 1.195 113 A CA 1.777 53.951 52.037 0.228 0.000 0.622 113 A CB -1.642 17.502 19.000 0.240 0.000 0.831 113 A HN 0.581 nan 8.150 nan 0.000 0.444 114 F N 0.573 120.639 119.950 0.194 0.000 2.192 114 F HA -0.188 4.339 4.527 0.000 0.000 0.301 114 F C 1.887 177.694 175.800 0.011 0.000 1.079 114 F CA 1.733 59.829 58.000 0.161 0.000 1.303 114 F CB -0.174 38.899 39.000 0.121 0.000 1.024 114 F HN 0.156 nan 8.300 nan 0.000 0.494 115 L N -1.159 120.242 121.223 0.297 0.000 2.044 115 L HA -0.253 4.087 4.340 0.000 0.000 0.205 115 L C 2.529 179.339 176.870 -0.101 0.000 1.075 115 L CA 1.278 56.168 54.840 0.083 0.000 0.747 115 L CB -1.059 41.025 42.059 0.041 0.000 0.903 115 L HN 0.176 nan 8.230 nan 0.000 0.435 116 C N -0.897 118.310 119.300 -0.155 0.000 2.437 116 C HA -0.114 4.346 4.460 0.000 0.000 0.283 116 C C 1.089 176.124 174.990 0.074 0.000 1.424 116 C CA 0.098 59.049 59.018 -0.112 0.000 1.782 116 C CB -1.060 26.586 27.740 -0.156 0.000 1.833 116 C HN 0.423 nan 8.230 nan 0.000 0.532 117 F N 1.216 121.072 119.950 -0.157 0.000 2.872 117 F HA 0.308 4.835 4.527 0.000 0.000 0.363 117 F C -0.013 175.598 175.800 -0.314 0.000 1.357 117 F CA -0.765 57.131 58.000 -0.173 0.000 1.174 117 F CB 0.176 39.146 39.000 -0.049 0.000 1.860 117 F HN -0.061 nan 8.300 nan 0.000 0.615 118 S N 2.744 117.896 115.700 -0.914 0.000 2.078 118 S HA 0.308 4.778 4.470 0.000 0.000 0.168 118 S C -2.333 171.292 174.600 -1.624 0.000 1.542 118 S CA -1.215 55.974 58.200 -1.684 0.000 1.223 118 S CB 0.346 62.441 63.200 -1.841 0.000 1.152 118 S HN 0.271 nan 8.310 nan 0.000 0.452 119 P HA 0.027 nan 4.420 nan 0.000 0.280 119 P C -0.468 176.670 177.300 -0.269 0.000 1.359 119 P CA 0.509 63.257 63.100 -0.586 0.000 0.744 119 P CB -1.030 30.435 31.700 -0.393 0.000 1.236 120 F N -5.704 114.086 119.950 -0.267 0.000 2.613 120 F HA 0.500 5.028 4.527 0.000 0.000 0.310 120 F C 1.149 176.898 175.800 -0.085 0.000 1.085 120 F CA -1.186 56.733 58.000 -0.135 0.000 0.945 120 F CB 0.065 39.006 39.000 -0.099 0.000 1.298 120 F HN -0.527 nan 8.300 nan 0.000 0.455 121 T N -0.560 114.078 114.554 0.140 0.000 2.812 121 T HA 0.004 4.354 4.350 0.000 0.000 0.264 121 T C -0.470 174.142 174.700 -0.146 0.000 1.042 121 T CA 1.594 63.615 62.100 -0.131 0.000 1.140 121 T CB -0.334 68.286 68.868 -0.412 0.000 0.870 121 T HN 0.503 nan 8.240 nan 0.000 0.445 122 Y N 0.107 120.668 120.300 0.434 0.000 2.545 122 Y HA 0.576 5.126 4.550 0.000 0.000 0.348 122 Y C -0.572 175.701 175.900 0.621 0.000 1.002 122 Y CA -2.217 56.148 58.100 0.442 0.000 1.039 122 Y CB 1.420 39.995 38.460 0.193 0.000 1.271 122 Y HN 0.209 nan 8.280 nan 0.000 0.467 123 Y N -0.449 120.152 120.300 0.503 0.000 2.655 123 Y HA 0.837 5.387 4.550 0.000 0.000 0.336 123 Y C -1.662 174.413 175.900 0.292 0.000 1.154 123 Y CA -1.975 56.326 58.100 0.335 0.000 1.055 123 Y CB 1.929 40.508 38.460 0.199 0.000 1.295 123 Y HN 0.602 nan 8.280 nan 0.000 0.465 124 K N 1.136 121.609 120.400 0.121 0.000 2.587 124 K HA 0.830 5.150 4.320 0.000 0.000 0.276 124 K C -1.663 175.044 176.600 0.179 0.000 0.956 124 K CA -0.229 56.032 56.287 -0.044 0.000 0.857 124 K CB 1.858 34.116 32.500 -0.403 0.000 1.431 124 K HN 1.720 nan 8.250 nan 0.000 0.420 125 C N -1.451 118.022 119.300 0.288 0.000 3.056 125 C HA 0.482 4.942 4.460 0.000 0.000 0.336 125 C C -1.730 173.546 174.990 0.476 0.000 1.356 125 C CA -1.018 58.203 59.018 0.338 0.000 1.216 125 C CB 0.418 28.393 27.740 0.393 0.000 1.391 125 C HN 0.909 nan 8.230 nan 0.000 0.445 126 D N 0.320 120.893 120.400 0.289 0.000 2.277 126 D HA 0.681 5.321 4.640 0.000 0.000 0.250 126 D C -0.865 175.420 176.300 -0.024 0.000 1.032 126 D CA -0.073 54.066 54.000 0.232 0.000 0.947 126 D CB 1.578 42.466 40.800 0.146 0.000 1.159 126 D HN 0.620 nan 8.370 nan 0.000 0.460 127 L N 1.234 122.359 121.223 -0.163 0.000 2.319 127 L HA 0.218 4.558 4.340 0.000 0.000 0.281 127 L C -0.199 176.479 176.870 -0.319 0.000 1.005 127 L CA -0.371 54.213 54.840 -0.427 0.000 0.828 127 L CB 1.277 42.838 42.059 -0.830 0.000 1.227 127 L HN 0.282 nan 8.230 nan 0.000 0.415 128 E N 4.097 124.105 120.200 -0.320 0.000 2.089 128 E HA 0.357 4.707 4.350 0.000 0.000 0.284 128 E C -1.310 175.018 176.600 -0.455 0.000 1.023 128 E CA -0.475 55.726 56.400 -0.331 0.000 0.819 128 E CB 0.891 30.449 29.700 -0.237 0.000 1.076 128 E HN 0.421 nan 8.360 nan 0.000 0.396 129 V N 4.334 123.846 119.914 -0.670 0.000 2.439 129 V HA 0.293 4.413 4.120 0.000 0.000 0.282 129 V C 0.015 175.674 176.094 -0.725 0.000 1.039 129 V CA -0.469 61.372 62.300 -0.766 0.000 0.913 129 V CB 1.760 32.951 31.823 -1.054 0.000 0.983 129 V HN 0.691 nan 8.190 nan 0.000 0.460 130 T N 4.091 118.391 114.554 -0.424 0.000 2.809 130 T HA 0.488 4.838 4.350 0.000 0.000 0.284 130 T C -0.442 174.167 174.700 -0.153 0.000 0.992 130 T CA -0.408 61.532 62.100 -0.265 0.000 0.957 130 T CB 1.526 70.285 68.868 -0.182 0.000 0.942 130 T HN 0.317 nan 8.240 nan 0.000 0.439 131 V N 3.529 123.389 119.914 -0.090 0.000 2.275 131 V HA 0.361 4.482 4.120 0.000 0.000 0.272 131 V C 0.089 176.181 176.094 -0.004 0.000 1.028 131 V CA -0.666 61.623 62.300 -0.019 0.000 0.810 131 V CB 0.783 32.636 31.823 0.049 0.000 1.043 131 V HN 0.951 nan 8.190 nan 0.000 0.453 132 S N 3.740 119.430 115.700 -0.017 0.000 2.457 132 S HA 0.664 5.134 4.470 0.000 0.000 0.289 132 S C 0.595 175.194 174.600 -0.003 0.000 1.163 132 S CA -0.431 57.763 58.200 -0.011 0.000 1.078 132 S CB 1.550 64.737 63.200 -0.022 0.000 0.987 132 S HN 0.950 nan 8.310 nan 0.000 0.482 133 A N 3.209 126.031 122.820 0.003 0.000 2.548 133 A HA 0.218 4.538 4.320 0.000 0.000 0.247 133 A C 0.859 178.443 177.584 0.000 0.000 1.067 133 A CA -0.076 51.964 52.037 0.004 0.000 0.757 133 A CB -0.299 18.705 19.000 0.007 0.000 0.996 133 A HN 0.958 nan 8.150 nan 0.000 0.504 134 L N 2.712 123.936 121.223 0.002 0.000 2.509 134 L HA 0.178 4.519 4.340 0.000 0.000 0.222 134 L C 1.492 178.362 176.870 0.000 0.000 1.123 134 L CA 0.607 55.447 54.840 -0.001 0.000 0.856 134 L CB -0.152 41.907 42.059 -0.000 0.000 0.985 134 L HN 0.786 nan 8.230 nan 0.000 0.456 135 G N -1.402 107.399 108.800 0.002 0.000 2.597 135 G HA2 0.412 4.372 3.960 0.000 0.000 0.317 135 G HA3 0.412 4.372 3.960 0.000 0.000 0.317 135 G C 0.490 175.393 174.900 0.004 0.000 1.230 135 G CA 0.230 45.332 45.100 0.003 0.000 0.996 135 G HN 0.062 nan 8.290 nan 0.000 0.490 136 T N -2.137 112.419 114.554 0.004 0.000 3.054 136 T HA 0.201 4.551 4.350 0.000 0.000 0.255 136 T C -0.082 174.623 174.700 0.007 0.000 1.035 136 T CA -0.211 61.892 62.100 0.005 0.000 0.941 136 T CB 0.249 69.119 68.868 0.004 0.000 1.026 136 T HN 0.227 nan 8.240 nan 0.000 0.533 137 D N 2.972 123.376 120.400 0.008 0.000 2.304 137 D HA 0.239 4.879 4.640 0.000 0.000 0.250 137 D C 0.041 176.348 176.300 0.012 0.000 1.107 137 D CA 0.086 54.091 54.000 0.010 0.000 0.885 137 D CB 1.225 42.030 40.800 0.009 0.000 1.192 137 D HN 0.090 nan 8.370 nan 0.000 0.436 138 T N 1.589 116.152 114.554 0.015 0.000 2.656 138 T HA 0.010 4.360 4.350 0.000 0.000 0.258 138 T C 0.477 175.188 174.700 0.019 0.000 1.020 138 T CA -0.036 62.076 62.100 0.020 0.000 1.191 138 T CB -0.014 68.869 68.868 0.024 0.000 1.004 138 T HN 0.019 nan 8.240 nan 0.000 0.498 139 V N 3.077 123.003 119.914 0.019 0.000 2.614 139 V HA 0.502 4.622 4.120 0.000 0.000 0.291 139 V C 0.563 176.662 176.094 0.009 0.000 1.049 139 V CA -0.454 61.853 62.300 0.011 0.000 1.038 139 V CB 1.078 32.907 31.823 0.011 0.000 0.980 139 V HN 1.015 nan 8.190 nan 0.000 0.481 140 A N 3.916 126.726 122.820 -0.016 0.000 2.702 140 A HA 0.695 5.015 4.320 0.000 0.000 0.305 140 A C -0.319 177.177 177.584 -0.147 0.000 1.213 140 A CA -0.292 51.711 52.037 -0.056 0.000 0.745 140 A CB 1.235 20.221 19.000 -0.023 0.000 1.161 140 A HN 0.750 nan 8.150 nan 0.000 0.445 141 S N 1.299 116.869 115.700 -0.216 0.000 2.540 141 S HA 0.738 5.208 4.470 0.000 0.000 0.275 141 S C -1.263 173.119 174.600 -0.363 0.000 1.123 141 S CA -0.355 57.704 58.200 -0.236 0.000 0.907 141 S CB 1.584 64.726 63.200 -0.096 0.000 1.081 141 S HN 0.857 nan 8.310 nan 0.000 0.476 142 V N 4.460 124.189 119.914 -0.307 0.000 2.540 142 V HA 0.657 4.777 4.120 0.000 0.000 0.302 142 V C -0.867 175.202 176.094 -0.041 0.000 1.035 142 V CA -0.694 61.460 62.300 -0.243 0.000 0.873 142 V CB 1.528 33.156 31.823 -0.325 0.000 0.992 142 V HN 0.816 nan 8.190 nan 0.000 0.428 143 L N 5.455 126.698 121.223 0.034 0.000 2.349 143 L HA 0.635 4.975 4.340 0.000 0.000 0.278 143 L C -0.247 176.719 176.870 0.161 0.000 0.996 143 L CA -0.161 54.745 54.840 0.109 0.000 0.825 143 L CB 1.444 43.580 42.059 0.128 0.000 1.243 143 L HN 0.680 nan 8.230 nan 0.000 0.412 144 R N 3.766 124.383 120.500 0.195 0.000 2.445 144 R HA 0.373 4.713 4.340 0.000 0.000 0.308 144 R C -1.849 174.719 176.300 0.445 0.000 0.961 144 R CA -0.559 55.692 56.100 0.251 0.000 0.862 144 R CB 1.060 31.413 30.300 0.088 0.000 1.144 144 R HN 0.721 nan 8.270 nan 0.000 0.447 145 W N 3.590 124.994 121.300 0.173 0.000 2.706 145 W HA 0.664 5.324 4.660 0.000 0.000 0.346 145 W C -1.722 174.934 176.519 0.228 0.000 1.071 145 W CA -0.319 57.139 57.345 0.187 0.000 1.206 145 W CB 1.992 31.463 29.460 0.018 0.000 1.413 145 W HN 0.696 nan 8.180 nan 0.000 0.542 146 A N 5.949 128.151 122.820 -1.030 0.000 2.517 146 A HA 0.651 4.971 4.320 0.000 0.000 0.297 146 A C -2.866 173.786 177.584 -1.552 0.000 1.050 146 A CA -1.505 49.817 52.037 -1.190 0.000 0.694 146 A CB 1.351 20.194 19.000 -0.262 0.000 1.277 146 A HN 0.362 nan 8.150 nan 0.000 0.400 147 P HA 0.138 nan 4.420 nan 0.000 0.269 147 P C 0.444 177.586 177.300 -0.264 0.000 1.215 147 P CA 0.332 63.103 63.100 -0.548 0.000 0.780 147 P CB 0.335 31.884 31.700 -0.251 0.000 0.898 148 T N 1.534 115.999 114.554 -0.149 0.000 2.923 148 T HA 0.219 4.569 4.350 0.000 0.000 0.304 148 T C 1.481 176.105 174.700 -0.126 0.000 1.044 148 T CA 1.889 63.906 62.100 -0.139 0.000 1.141 148 T CB -1.088 67.676 68.868 -0.173 0.000 1.023 148 T HN 0.805 nan 8.240 nan 0.000 0.533 149 G N 2.803 111.544 108.800 -0.098 0.000 2.225 149 G HA2 -0.125 3.835 3.960 0.000 0.000 0.254 149 G HA3 -0.125 3.835 3.960 0.000 0.000 0.254 149 G C 0.365 175.229 174.900 -0.059 0.000 0.988 149 G CA 0.129 45.184 45.100 -0.074 0.000 0.625 149 G HN 1.389 nan 8.290 nan 0.000 0.527 150 A N 1.248 124.022 122.820 -0.077 0.000 2.407 150 A HA 0.626 4.946 4.320 0.000 0.000 0.248 150 A C -1.103 176.460 177.584 -0.034 0.000 1.082 150 A CA -0.328 51.666 52.037 -0.071 0.000 0.785 150 A CB -0.083 18.844 19.000 -0.122 0.000 1.020 150 A HN 0.324 nan 8.150 nan 0.000 0.489 151 P HA 0.161 nan 4.420 nan 0.000 0.261 151 P C 0.723 177.969 177.300 -0.089 0.000 1.183 151 P CA 0.639 63.711 63.100 -0.047 0.000 0.761 151 P CB 0.645 32.305 31.700 -0.065 0.000 0.785 152 A N 3.508 126.311 122.820 -0.029 0.000 2.076 152 A HA -0.179 4.141 4.320 0.000 0.000 0.220 152 A C 1.334 178.667 177.584 -0.418 0.000 1.160 152 A CA 1.341 53.294 52.037 -0.139 0.000 0.653 152 A CB -1.216 17.876 19.000 0.154 0.000 0.801 152 A HN 0.606 nan 8.150 nan 0.000 0.455 153 D N -1.812 118.448 120.400 -0.232 0.000 2.739 153 D HA -0.143 4.497 4.640 0.000 0.000 0.230 153 D C -0.001 176.112 176.300 -0.312 0.000 1.167 153 D CA 0.897 54.750 54.000 -0.244 0.000 0.640 153 D CB -1.485 39.155 40.800 -0.267 0.000 1.045 153 D HN 0.176 nan 8.370 nan 0.000 0.421 154 V N 1.416 121.166 119.914 -0.273 0.000 2.670 154 V HA 0.057 4.177 4.120 0.000 0.000 0.344 154 V C 1.361 177.387 176.094 -0.114 0.000 1.648 154 V CA 0.912 63.054 62.300 -0.263 0.000 1.673 154 V CB -0.990 30.726 31.823 -0.178 0.000 1.382 154 V HN 0.513 nan 8.190 nan 0.000 0.503 155 T N -2.048 112.425 114.554 -0.135 0.000 2.814 155 T HA 0.293 4.643 4.350 0.000 0.000 0.284 155 T C 0.029 174.688 174.700 -0.069 0.000 0.998 155 T CA -0.896 61.155 62.100 -0.082 0.000 0.935 155 T CB 0.991 69.807 68.868 -0.087 0.000 1.167 155 T HN 0.268 nan 8.240 nan 0.000 0.545 156 D N 0.979 121.346 120.400 -0.055 0.000 2.372 156 D HA 0.081 4.721 4.640 0.000 0.000 0.243 156 D C 0.328 176.595 176.300 -0.055 0.000 1.121 156 D CA 0.057 54.028 54.000 -0.049 0.000 0.898 156 D CB 0.587 41.361 40.800 -0.044 0.000 1.202 156 D HN 0.503 nan 8.370 nan 0.000 0.428 157 Q N 1.429 121.198 119.800 -0.052 0.000 2.339 157 Q HA -0.110 4.230 4.340 0.000 0.000 0.308 157 Q C 0.796 176.769 176.000 -0.045 0.000 1.097 157 Q CA -0.241 55.532 55.803 -0.050 0.000 1.007 157 Q CB 0.630 29.333 28.738 -0.059 0.000 1.051 157 Q HN 0.328 nan 8.270 nan 0.000 0.381 158 L N 4.062 125.262 121.223 -0.040 0.000 2.068 158 L HA -0.003 4.337 4.340 0.000 0.000 0.204 158 L C 0.579 177.439 176.870 -0.016 0.000 1.076 158 L CA 1.256 56.078 54.840 -0.030 0.000 0.753 158 L CB 0.234 42.275 42.059 -0.030 0.000 0.910 158 L HN 0.604 nan 8.230 nan 0.000 0.439 159 I N 0.352 120.919 120.570 -0.006 0.000 2.307 159 I HA 0.281 4.451 4.170 0.000 0.000 0.289 159 I C 0.852 176.985 176.117 0.027 0.000 1.021 159 I CA -0.525 60.787 61.300 0.021 0.000 1.224 159 I CB 0.086 38.109 38.000 0.038 0.000 1.376 159 I HN 0.086 nan 8.210 nan 0.000 0.470 160 G N 5.179 113.992 108.800 0.022 0.000 2.562 160 G HA2 0.029 3.989 3.960 0.000 0.000 0.233 160 G HA3 0.029 3.989 3.960 0.000 0.000 0.233 160 G C 0.059 175.028 174.900 0.114 0.000 1.266 160 G CA 0.177 45.242 45.100 -0.058 0.000 0.852 160 G HN 0.726 nan 8.290 nan 0.000 0.581 161 Y N -1.588 118.727 120.300 0.024 0.000 4.753 161 Y HA -0.294 4.256 4.550 0.000 0.000 0.232 161 Y C 1.577 177.513 175.900 0.059 0.000 1.029 161 Y CA 1.388 59.509 58.100 0.035 0.000 1.996 161 Y CB -2.484 35.996 38.460 0.034 0.000 1.602 161 Y HN 1.014 nan 8.280 nan 0.000 0.621 162 T N -3.051 111.595 114.554 0.155 0.000 2.930 162 T HA 0.716 5.066 4.350 0.000 0.000 0.290 162 T C -3.103 171.652 174.700 0.092 0.000 1.052 162 T CA -2.595 59.602 62.100 0.161 0.000 1.017 162 T CB 3.260 72.231 68.868 0.171 0.000 1.137 162 T HN -0.235 nan 8.240 nan 0.000 0.511 163 P HA 0.174 nan 4.420 nan 0.000 0.276 163 P C 1.156 178.450 177.300 -0.009 0.000 1.264 163 P CA -0.247 62.863 63.100 0.017 0.000 0.769 163 P CB 0.777 32.443 31.700 -0.055 0.000 0.840 164 S N 4.299 119.984 115.700 -0.024 0.000 2.387 164 S HA -0.203 4.268 4.470 0.000 0.000 0.230 164 S C 1.840 176.349 174.600 -0.150 0.000 1.035 164 S CA 1.097 59.256 58.200 -0.069 0.000 1.014 164 S CB -1.378 61.787 63.200 -0.057 0.000 0.836 164 S HN 0.333 nan 8.310 nan 0.000 0.466 165 L N 1.504 122.629 121.223 -0.164 0.000 2.081 165 L HA -0.076 4.264 4.340 0.000 0.000 0.212 165 L C 2.930 179.641 176.870 -0.265 0.000 1.080 165 L CA 1.288 55.967 54.840 -0.269 0.000 0.754 165 L CB -1.222 40.699 42.059 -0.230 0.000 0.893 165 L HN 0.569 nan 8.230 nan 0.000 0.433 166 G N -0.612 108.070 108.800 -0.196 0.000 2.471 166 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 166 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 166 G C 0.723 175.351 174.900 -0.453 0.000 1.125 166 G CA -0.076 44.835 45.100 -0.314 0.000 0.775 166 G HN 0.423 nan 8.290 nan 0.000 0.548 167 E N 0.997 121.048 120.200 -0.248 0.000 2.222 167 E HA 0.265 4.615 4.350 0.000 0.000 0.312 167 E C -0.192 176.291 176.600 -0.195 0.000 1.263 167 E CA -0.057 56.232 56.400 -0.185 0.000 1.356 167 E CB -0.053 29.578 29.700 -0.115 0.000 1.180 167 E HN 0.127 nan 8.360 nan 0.000 0.494 168 T N -0.440 113.977 114.554 -0.228 0.000 2.885 168 T HA 0.194 4.544 4.350 0.000 0.000 0.322 168 T C 0.400 175.105 174.700 0.009 0.000 1.387 168 T CA -0.822 61.200 62.100 -0.130 0.000 1.041 168 T CB 1.291 70.061 68.868 -0.163 0.000 1.287 168 T HN 0.451 nan 8.240 nan 0.000 0.491 169 R N 2.049 122.560 120.500 0.019 0.000 2.275 169 R HA 0.186 4.526 4.340 0.000 0.000 0.199 169 R C 0.158 176.520 176.300 0.103 0.000 0.989 169 R CA 0.046 56.189 56.100 0.071 0.000 1.016 169 R CB -0.220 30.099 30.300 0.032 0.000 0.918 169 R HN 0.360 nan 8.270 nan 0.000 0.473 170 N N 2.711 121.462 118.700 0.086 0.000 2.416 170 N HA 0.073 4.813 4.740 0.000 0.000 0.246 170 N C -2.458 173.185 175.510 0.223 0.000 1.260 170 N CA -1.804 51.316 53.050 0.117 0.000 0.897 170 N CB 0.170 38.688 38.487 0.052 0.000 1.110 170 N HN 0.087 nan 8.380 nan 0.000 0.439 171 P HA -0.008 nan 4.420 nan 0.000 0.259 171 P C -0.603 176.797 177.300 0.167 0.000 1.211 171 P CA 0.622 63.812 63.100 0.150 0.000 0.810 171 P CB -0.313 31.505 31.700 0.196 0.000 0.815 172 H N 2.117 121.212 119.070 0.042 0.000 2.679 172 H HA 0.718 5.274 4.556 0.000 0.000 0.367 172 H C -1.055 174.298 175.328 0.042 0.000 1.162 172 H CA -1.446 54.629 56.048 0.045 0.000 1.181 172 H CB 1.219 31.017 29.762 0.061 0.000 1.693 172 H HN 0.148 nan 8.280 nan 0.000 0.538 173 M N 2.114 121.804 119.600 0.149 0.000 2.393 173 M HA 0.201 4.681 4.480 0.000 0.000 0.316 173 M C -1.344 175.095 176.300 0.232 0.000 1.087 173 M CA -0.425 54.945 55.300 0.116 0.000 0.937 173 M CB 2.905 35.533 32.600 0.046 0.000 1.668 173 M HN 0.584 nan 8.290 nan 0.000 0.438 174 W N 5.500 126.830 121.300 0.050 0.000 2.336 174 W HA 0.574 5.234 4.660 0.000 0.000 0.315 174 W C -2.492 174.054 176.519 0.045 0.000 1.016 174 W CA -0.974 56.410 57.345 0.064 0.000 1.318 174 W CB 1.244 30.747 29.460 0.071 0.000 1.247 174 W HN 0.520 nan 8.180 nan 0.000 0.414 175 L N 7.444 128.736 121.223 0.116 0.000 2.325 175 L HA 0.694 5.034 4.340 0.000 0.000 0.281 175 L C -1.284 175.635 176.870 0.083 0.000 1.004 175 L CA -0.616 54.302 54.840 0.129 0.000 0.823 175 L CB 1.625 43.719 42.059 0.058 0.000 1.236 175 L HN 0.147 nan 8.230 nan 0.000 0.415 176 V N 4.810 124.831 119.914 0.178 0.000 2.924 176 V HA 0.960 5.080 4.120 0.000 0.000 0.300 176 V C -0.512 175.655 176.094 0.121 0.000 1.227 176 V CA 0.572 62.961 62.300 0.148 0.000 0.954 176 V CB 1.549 33.534 31.823 0.271 0.000 1.055 176 V HN 1.229 nan 8.190 nan 0.000 0.429 177 G N 4.072 112.922 108.800 0.084 0.000 2.592 177 G HA2 0.518 4.478 3.960 0.000 0.000 0.685 177 G HA3 0.518 4.478 3.960 0.000 0.000 0.685 177 G C -0.120 174.808 174.900 0.045 0.000 1.278 177 G CA -0.209 44.929 45.100 0.065 0.000 0.822 177 G HN 2.252 nan 8.290 nan 0.000 0.652 178 A N 0.291 123.133 122.820 0.037 0.000 2.584 178 A HA 0.590 4.910 4.320 0.000 0.000 0.239 178 A C 2.144 179.744 177.584 0.026 0.000 1.043 178 A CA 2.647 54.700 52.037 0.028 0.000 0.756 178 A CB -0.211 18.803 19.000 0.023 0.000 0.963 178 A HN 2.998 nan 8.150 nan 0.000 0.511 179 G N 2.204 111.018 108.800 0.023 0.000 2.284 179 G HA2 -0.264 3.696 3.960 0.000 0.000 0.247 179 G HA3 -0.264 3.696 3.960 0.000 0.000 0.247 179 G C 0.224 175.138 174.900 0.025 0.000 1.012 179 G CA 0.306 45.418 45.100 0.020 0.000 0.618 179 G HN 0.898 nan 8.290 nan 0.000 0.521 180 N N 1.560 120.279 118.700 0.032 0.000 2.555 180 N HA 0.404 5.144 4.740 0.000 0.000 0.244 180 N C 1.170 176.701 175.510 0.036 0.000 1.114 180 N CA 0.895 53.968 53.050 0.039 0.000 0.963 180 N CB 1.053 39.573 38.487 0.056 0.000 1.276 180 N HN 0.664 nan 8.380 nan 0.000 0.510 181 T N -2.179 112.392 114.554 0.029 0.000 2.975 181 T HA 0.141 4.491 4.350 0.000 0.000 0.261 181 T C 0.351 175.064 174.700 0.022 0.000 0.984 181 T CA 0.024 62.137 62.100 0.023 0.000 0.911 181 T CB 0.494 69.371 68.868 0.015 0.000 1.127 181 T HN 0.270 nan 8.240 nan 0.000 0.514 182 Q N 0.659 120.473 119.800 0.025 0.000 2.375 182 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 182 Q C -1.426 174.599 176.000 0.042 0.000 1.074 182 Q CA -0.792 55.025 55.803 0.023 0.000 0.808 182 Q CB 2.871 31.613 28.738 0.006 0.000 1.327 182 Q HN 0.362 nan 8.270 nan 0.000 0.441 183 I N 1.063 121.665 120.570 0.053 0.000 2.378 183 I HA 0.367 4.537 4.170 0.000 0.000 0.291 183 I C -0.349 175.816 176.117 0.080 0.000 0.992 183 I CA -0.422 60.940 61.300 0.103 0.000 1.154 183 I CB 1.942 40.042 38.000 0.166 0.000 1.315 183 I HN 0.415 nan 8.210 nan 0.000 0.448 184 S N 6.525 122.285 115.700 0.100 0.000 2.521 184 S HA 0.896 5.366 4.470 0.000 0.000 0.295 184 S C -0.949 173.722 174.600 0.119 0.000 1.098 184 S CA -0.421 57.773 58.200 -0.010 0.000 0.999 184 S CB 0.947 64.130 63.200 -0.029 0.000 1.034 184 S HN 0.471 nan 8.310 nan 0.000 0.483 185 F N 1.320 121.215 119.950 -0.091 0.000 2.842 185 F HA 0.698 5.225 4.527 0.000 0.000 0.319 185 F C -1.810 173.894 175.800 -0.160 0.000 1.159 185 F CA -1.129 56.800 58.000 -0.118 0.000 0.902 185 F CB 0.735 39.653 39.000 -0.137 0.000 1.311 185 F HN 0.363 nan 8.300 nan 0.000 0.453 186 V N 3.085 123.078 119.914 0.132 0.000 2.540 186 V HA 0.841 4.961 4.120 0.000 0.000 0.302 186 V C -1.173 174.930 176.094 0.015 0.000 1.035 186 V CA -0.415 61.882 62.300 -0.005 0.000 0.873 186 V CB 1.748 33.547 31.823 -0.039 0.000 0.992 186 V HN 1.353 nan 8.190 nan 0.000 0.428 187 V N 5.145 125.023 119.914 -0.060 0.000 2.769 187 V HA 0.821 4.941 4.120 0.000 0.000 0.312 187 V C -2.667 173.459 176.094 0.054 0.000 1.058 187 V CA -2.496 59.730 62.300 -0.122 0.000 0.952 187 V CB 1.533 33.151 31.823 -0.341 0.000 1.019 187 V HN 0.749 nan 8.190 nan 0.000 0.445 188 P HA 0.178 nan 4.420 nan 0.000 0.274 188 P C -0.877 176.630 177.300 0.345 0.000 1.231 188 P CA -0.184 63.041 63.100 0.208 0.000 0.790 188 P CB 0.165 31.966 31.700 0.170 0.000 0.951 189 Y N 3.171 123.619 120.300 0.247 0.000 2.853 189 Y HA -0.103 4.447 4.550 0.000 0.000 0.365 189 Y C 1.008 176.958 175.900 0.084 0.000 1.310 189 Y CA 0.413 58.641 58.100 0.213 0.000 1.703 189 Y CB -0.825 37.720 38.460 0.142 0.000 1.238 189 Y HN 0.353 nan 8.280 nan 0.000 0.510 190 N N 1.728 120.279 118.700 -0.248 0.000 2.235 190 N HA 0.069 4.809 4.740 0.000 0.000 0.209 190 N C -0.138 175.153 175.510 -0.365 0.000 1.122 190 N CA -0.193 52.749 53.050 -0.179 0.000 0.845 190 N CB 0.476 39.002 38.487 0.066 0.000 1.004 190 N HN 0.319 nan 8.380 nan 0.000 0.499 191 S N 0.955 116.170 115.700 -0.810 0.000 2.565 191 S HA 0.243 4.714 4.470 0.000 0.000 0.274 191 S C -1.247 173.181 174.600 -0.286 0.000 1.309 191 S CA -1.523 56.314 58.200 -0.606 0.000 1.043 191 S CB 0.702 63.424 63.200 -0.796 0.000 0.939 191 S HN 0.069 nan 8.310 nan 0.000 0.504 192 P HA -0.017 nan 4.420 nan 0.000 0.221 192 P C -0.035 177.222 177.300 -0.073 0.000 1.145 192 P CA 0.819 63.855 63.100 -0.106 0.000 0.795 192 P CB -0.101 31.535 31.700 -0.106 0.000 0.775 193 L N -0.778 120.383 121.223 -0.102 0.000 2.417 193 L HA 0.114 4.454 4.340 0.000 0.000 0.268 193 L C 1.857 178.753 176.870 0.043 0.000 1.158 193 L CA -0.226 54.575 54.840 -0.065 0.000 0.819 193 L CB 0.248 42.240 42.059 -0.111 0.000 1.112 193 L HN -0.169 nan 8.230 nan 0.000 0.458 194 S N 0.881 116.553 115.700 -0.048 0.000 2.368 194 S HA -0.018 4.452 4.470 0.000 0.000 0.224 194 S C 0.340 174.825 174.600 -0.192 0.000 1.029 194 S CA 0.828 58.969 58.200 -0.099 0.000 0.988 194 S CB 0.022 63.118 63.200 -0.174 0.000 0.838 194 S HN 0.544 nan 8.310 nan 0.000 0.462 195 V N -1.264 118.531 119.914 -0.198 0.000 3.114 195 V HA 0.619 4.739 4.120 0.000 0.000 0.308 195 V C -1.080 174.965 176.094 -0.082 0.000 1.168 195 V CA -1.302 60.867 62.300 -0.219 0.000 1.015 195 V CB 1.699 33.288 31.823 -0.389 0.000 1.050 195 V HN 0.120 nan 8.190 nan 0.000 0.433 196 L N 2.149 123.322 121.223 -0.083 0.000 2.322 196 L HA 0.605 4.945 4.340 0.000 0.000 0.279 196 L C -2.451 174.589 176.870 0.283 0.000 1.036 196 L CA -1.886 52.929 54.840 -0.041 0.000 0.807 196 L CB 2.302 44.142 42.059 -0.365 0.000 1.226 196 L HN 0.433 nan 8.230 nan 0.000 0.433 197 P HA 0.073 nan 4.420 nan 0.000 0.275 197 P C 0.241 177.836 177.300 0.491 0.000 1.276 197 P CA -0.140 63.184 63.100 0.373 0.000 0.782 197 P CB 1.225 33.066 31.700 0.236 0.000 0.851 198 A N 4.095 127.241 122.820 0.543 0.000 2.024 198 A HA -0.041 4.279 4.320 0.000 0.000 0.220 198 A C 1.678 179.456 177.584 0.323 0.000 1.164 198 A CA 2.406 54.743 52.037 0.500 0.000 0.643 198 A CB -0.695 18.436 19.000 0.217 0.000 0.806 198 A HN 0.524 nan 8.150 nan 0.000 0.451 199 A N -3.812 119.150 122.820 0.237 0.000 1.786 199 A HA 0.437 4.757 4.320 0.000 0.000 0.208 199 A C 0.377 178.176 177.584 0.358 0.000 1.787 199 A CA 0.210 52.392 52.037 0.242 0.000 1.125 199 A CB 0.179 19.264 19.000 0.142 0.000 1.082 199 A HN 0.644 nan 8.150 nan 0.000 0.534 200 W N -0.115 121.220 121.300 0.059 0.000 2.883 200 W HA 0.587 5.247 4.660 0.000 0.000 0.335 200 W C -2.205 174.366 176.519 0.087 0.000 1.083 200 W CA -0.916 56.462 57.345 0.055 0.000 1.233 200 W CB 1.826 31.292 29.460 0.009 0.000 1.412 200 W HN 0.198 nan 8.180 nan 0.000 0.490 201 F N 6.664 126.134 119.950 -0.800 0.000 2.319 201 F HA 0.249 4.776 4.527 0.000 0.000 0.356 201 F C 0.429 175.611 175.800 -1.029 0.000 1.100 201 F CA -0.801 56.772 58.000 -0.713 0.000 1.220 201 F CB -0.195 38.477 39.000 -0.547 0.000 1.506 201 F HN 0.341 nan 8.300 nan 0.000 0.512 202 N N 3.156 121.254 118.700 -1.004 0.000 2.993 202 N HA 0.221 4.961 4.740 0.000 0.000 0.321 202 N C -0.006 174.814 175.510 -1.151 0.000 1.263 202 N CA 0.828 53.407 53.050 -0.785 0.000 1.132 202 N CB -0.396 38.056 38.487 -0.059 0.000 1.409 202 N HN 0.756 nan 8.380 nan 0.000 0.568 203 G N -0.829 106.727 108.800 -2.073 0.000 2.623 203 G HA2 0.351 4.311 3.960 0.000 0.000 0.290 203 G HA3 0.351 4.311 3.960 0.000 0.000 0.290 203 G C -1.413 172.752 174.900 -1.224 0.000 1.437 203 G CA -1.041 43.160 45.100 -1.498 0.000 0.798 203 G HN 0.224 nan 8.290 nan 0.000 0.488 204 W N 0.606 121.768 121.300 -0.229 0.000 2.202 204 W HA 0.383 5.044 4.660 0.000 0.000 0.332 204 W C 1.677 178.217 176.519 0.035 0.000 1.263 204 W CA 0.263 57.630 57.345 0.037 0.000 1.223 204 W CB 1.475 31.015 29.460 0.132 0.000 1.128 204 W HN 0.612 nan 8.180 nan 0.000 0.573 205 S N -0.314 115.562 115.700 0.294 0.000 2.528 205 S HA -0.058 4.412 4.470 0.000 0.000 0.219 205 S C 0.031 174.642 174.600 0.018 0.000 0.985 205 S CA 0.081 58.343 58.200 0.103 0.000 0.914 205 S CB -0.408 62.812 63.200 0.033 0.000 0.776 205 S HN 0.534 nan 8.310 nan 0.000 0.526 206 D N -0.327 120.124 120.400 0.085 0.000 2.481 206 D HA 0.269 4.909 4.640 0.000 0.000 0.244 206 D C 0.061 176.332 176.300 -0.049 0.000 1.057 206 D CA -0.949 53.046 54.000 -0.007 0.000 0.848 206 D CB 0.715 41.542 40.800 0.045 0.000 1.388 206 D HN 0.014 nan 8.370 nan 0.000 0.475 207 F N 1.437 121.414 119.950 0.044 0.000 2.236 207 F HA 0.007 4.534 4.527 0.000 0.000 0.302 207 F C 2.575 178.360 175.800 -0.025 0.000 1.073 207 F CA 1.764 59.779 58.000 0.025 0.000 1.336 207 F CB -0.250 38.757 39.000 0.011 0.000 1.040 207 F HN 0.664 nan 8.300 nan 0.000 0.507 208 G N -1.017 107.856 108.800 0.123 0.000 2.848 208 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 208 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 208 G C 0.464 175.231 174.900 -0.221 0.000 1.152 208 G CA 0.176 45.263 45.100 -0.021 0.000 0.789 208 G HN 0.303 nan 8.290 nan 0.000 0.531 209 N N -0.092 118.456 118.700 -0.254 0.000 2.708 209 N HA -0.174 4.567 4.740 0.000 0.000 0.251 209 N C 1.371 175.934 175.510 -1.578 0.000 1.017 209 N CA 1.510 54.039 53.050 -0.868 0.000 0.742 209 N CB -1.489 36.437 38.487 -0.934 0.000 0.943 209 N HN 0.588 nan 8.380 nan 0.000 0.539 210 T N -4.770 109.305 114.554 -0.798 0.000 3.010 210 T HA 0.240 4.590 4.350 0.000 0.000 0.257 210 T C 0.430 175.055 174.700 -0.125 0.000 1.020 210 T CA -0.014 61.729 62.100 -0.595 0.000 0.938 210 T CB 0.943 69.670 68.868 -0.235 0.000 1.049 210 T HN 0.265 nan 8.240 nan 0.000 0.522 211 K N 0.627 121.109 120.400 0.137 0.000 2.468 211 K HA 0.411 4.731 4.320 0.000 0.000 0.252 211 K C -1.231 175.655 176.600 0.476 0.000 0.932 211 K CA -0.398 56.106 56.287 0.362 0.000 0.794 211 K CB 1.383 33.976 32.500 0.154 0.000 1.241 211 K HN -0.119 nan 8.250 nan 0.000 0.428 212 D N 1.902 122.502 120.400 0.333 0.000 2.837 212 D HA -0.247 4.393 4.640 0.000 0.000 0.230 212 D C -0.847 175.505 176.300 0.087 0.000 1.152 212 D CA 0.618 54.718 54.000 0.166 0.000 0.736 212 D CB -1.065 39.777 40.800 0.069 0.000 1.084 212 D HN 0.446 nan 8.370 nan 0.000 0.429 213 F N 0.227 120.121 119.950 -0.093 0.000 2.604 213 F HA 0.260 4.787 4.527 0.000 0.000 0.393 213 F C 1.879 177.383 175.800 -0.493 0.000 1.043 213 F CA 2.251 59.938 58.000 -0.522 0.000 1.227 213 F CB 0.295 38.720 39.000 -0.959 0.000 1.016 213 F HN 0.213 nan 8.300 nan 0.000 0.556 214 G N 3.165 111.158 108.800 -1.345 0.000 2.213 214 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 214 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 214 G C -0.554 173.747 174.900 -0.998 0.000 0.992 214 G CA -0.120 43.764 45.100 -2.027 0.000 0.632 214 G HN 0.798 nan 8.290 nan 0.000 0.511 215 V N 1.990 121.630 119.914 -0.458 0.000 2.313 215 V HA 0.760 4.880 4.120 0.000 0.000 0.278 215 V C 0.785 176.757 176.094 -0.204 0.000 1.017 215 V CA -0.422 61.751 62.300 -0.213 0.000 0.823 215 V CB 1.033 32.769 31.823 -0.145 0.000 1.010 215 V HN 1.111 nan 8.190 nan 0.000 0.443 216 A N 8.131 130.710 122.820 -0.401 0.000 2.488 216 A HA 0.599 4.919 4.320 0.000 0.000 0.249 216 A C -2.168 175.148 177.584 -0.447 0.000 1.083 216 A CA -0.998 50.522 52.037 -0.861 0.000 0.768 216 A CB -0.167 18.246 19.000 -0.977 0.000 1.017 216 A HN 0.622 nan 8.150 nan 0.000 0.496 217 P HA 0.096 nan 4.420 nan 0.000 0.271 217 P C -0.084 177.077 177.300 -0.232 0.000 1.216 217 P CA -0.070 62.877 63.100 -0.255 0.000 0.771 217 P CB 0.299 31.865 31.700 -0.223 0.000 0.864 218 N N 0.274 118.867 118.700 -0.179 0.000 2.713 218 N HA -0.225 4.515 4.740 0.000 0.000 0.251 218 N C 0.128 175.498 175.510 -0.234 0.000 1.117 218 N CA 1.172 54.111 53.050 -0.185 0.000 0.770 218 N CB -1.535 36.842 38.487 -0.183 0.000 1.137 218 N HN 0.609 nan 8.380 nan 0.000 0.566 219 A N 0.558 123.249 122.820 -0.214 0.000 2.810 219 A HA 0.293 4.613 4.320 0.000 0.000 0.247 219 A C 0.482 177.971 177.584 -0.158 0.000 1.576 219 A CA 0.574 52.488 52.037 -0.204 0.000 1.294 219 A CB -0.490 18.416 19.000 -0.157 0.000 0.976 219 A HN 0.581 nan 8.150 nan 0.000 0.631 220 D N -3.500 116.757 120.400 -0.238 0.000 2.626 220 D HA 0.478 5.118 4.640 0.000 0.000 0.278 220 D C -0.441 175.665 176.300 -0.324 0.000 1.211 220 D CA -0.676 53.232 54.000 -0.153 0.000 0.903 220 D CB 0.272 41.068 40.800 -0.007 0.000 1.408 220 D HN -0.091 nan 8.370 nan 0.000 0.454 221 F N 0.533 120.496 119.950 0.022 0.000 2.663 221 F HA 0.552 5.079 4.527 0.000 0.000 0.299 221 F C 1.492 177.437 175.800 0.241 0.000 1.143 221 F CA 0.684 58.741 58.000 0.095 0.000 1.387 221 F CB 0.352 39.434 39.000 0.137 0.000 1.019 221 F HN 0.840 nan 8.300 nan 0.000 0.523 222 G N 1.335 110.250 108.800 0.191 0.000 2.587 222 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 222 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 222 G C -0.709 174.194 174.900 0.005 0.000 1.327 222 G CA -0.544 44.573 45.100 0.028 0.000 0.898 222 G HN 0.498 nan 8.290 nan 0.000 0.551 223 R N -1.415 118.957 120.500 -0.213 0.000 2.752 223 R HA 0.747 5.087 4.340 0.000 0.000 0.271 223 R C -1.393 174.720 176.300 -0.312 0.000 1.026 223 R CA -1.145 54.791 56.100 -0.274 0.000 0.901 223 R CB 1.006 31.006 30.300 -0.500 0.000 1.243 223 R HN 0.768 nan 8.270 nan 0.000 0.463 224 L N 1.016 122.047 121.223 -0.321 0.000 2.322 224 L HA 0.580 4.920 4.340 0.000 0.000 0.281 224 L C -0.636 176.018 176.870 -0.360 0.000 1.014 224 L CA -0.725 54.037 54.840 -0.131 0.000 0.815 224 L CB 1.610 43.722 42.059 0.087 0.000 1.247 224 L HN 0.401 nan 8.230 nan 0.000 0.421 225 W N 4.461 125.764 121.300 0.006 0.000 2.632 225 W HA 0.598 5.258 4.660 0.000 0.000 0.328 225 W C -0.543 175.947 176.519 -0.048 0.000 1.044 225 W CA -0.594 56.687 57.345 -0.106 0.000 1.225 225 W CB 2.542 31.724 29.460 -0.463 0.000 1.396 225 W HN 0.326 nan 8.180 nan 0.000 0.499 226 I N 1.819 122.552 120.570 0.273 0.000 2.846 226 I HA 0.426 4.596 4.170 0.000 0.000 0.307 226 I C -0.810 175.464 176.117 0.261 0.000 1.053 226 I CA -0.599 60.823 61.300 0.204 0.000 1.050 226 I CB 2.674 40.763 38.000 0.150 0.000 1.239 226 I HN 0.405 nan 8.210 nan 0.000 0.439 227 Q N 3.284 123.167 119.800 0.140 0.000 2.426 227 Q HA 0.588 4.928 4.340 0.000 0.000 0.278 227 Q C -0.915 175.078 176.000 -0.012 0.000 1.007 227 Q CA -0.175 55.691 55.803 0.105 0.000 0.850 227 Q CB 2.388 31.186 28.738 0.100 0.000 1.427 227 Q HN 1.034 nan 8.270 nan 0.000 0.391 228 G N 1.984 110.774 108.800 -0.017 0.000 2.316 228 G HA2 -0.140 3.820 3.960 0.000 0.000 0.349 228 G HA3 -0.140 3.820 3.960 0.000 0.000 0.349 228 G C -0.620 174.265 174.900 -0.025 0.000 1.274 228 G CA -0.099 44.967 45.100 -0.057 0.000 1.018 228 G HN 0.787 nan 8.290 nan 0.000 0.486 229 N N -0.494 118.189 118.700 -0.029 0.000 2.322 229 N HA 0.243 4.983 4.740 0.000 0.000 0.194 229 N C 0.260 175.768 175.510 -0.004 0.000 1.126 229 N CA 0.971 54.015 53.050 -0.011 0.000 0.845 229 N CB 0.619 39.101 38.487 -0.007 0.000 0.976 229 N HN 0.597 nan 8.380 nan 0.000 0.475 230 T N 0.047 114.598 114.554 -0.004 0.000 2.879 230 T HA 0.336 4.686 4.350 0.000 0.000 0.290 230 T C -0.780 173.927 174.700 0.012 0.000 0.993 230 T CA -0.502 61.600 62.100 0.003 0.000 0.975 230 T CB 1.680 70.548 68.868 0.001 0.000 0.981 230 T HN -0.021 nan 8.240 nan 0.000 0.439 231 S N 2.170 117.878 115.700 0.014 0.000 2.584 231 S HA 0.742 5.212 4.470 0.000 0.000 0.273 231 S C -0.004 174.606 174.600 0.016 0.000 1.311 231 S CA -0.694 57.517 58.200 0.019 0.000 1.034 231 S CB 0.838 64.048 63.200 0.017 0.000 0.939 231 S HN 0.939 nan 8.310 nan 0.000 0.513 232 A N 1.808 124.640 122.820 0.020 0.000 2.486 232 A HA 0.679 5.000 4.320 0.000 0.000 0.300 232 A C -0.229 177.359 177.584 0.007 0.000 1.048 232 A CA -0.667 51.378 52.037 0.014 0.000 0.696 232 A CB 1.478 20.490 19.000 0.020 0.000 1.278 232 A HN 0.632 nan 8.150 nan 0.000 0.405 233 S N 1.061 116.759 115.700 -0.003 0.000 2.505 233 S HA 0.435 4.905 4.470 0.000 0.000 0.276 233 S C -0.327 174.259 174.600 -0.024 0.000 1.274 233 S CA -0.205 57.987 58.200 -0.013 0.000 1.053 233 S CB -0.078 63.110 63.200 -0.021 0.000 0.919 233 S HN 0.890 nan 8.310 nan 0.000 0.490 234 V N 7.741 127.640 119.914 -0.025 0.000 2.328 234 V HA 0.463 4.583 4.120 0.000 0.000 0.278 234 V C 0.350 176.401 176.094 -0.072 0.000 1.021 234 V CA -0.725 61.548 62.300 -0.045 0.000 0.838 234 V CB 0.710 32.515 31.823 -0.030 0.000 0.999 234 V HN 0.899 nan 8.190 nan 0.000 0.447 235 R N 5.758 126.195 120.500 -0.104 0.000 2.664 235 R HA 0.826 5.166 4.340 0.000 0.000 0.286 235 R C -0.695 175.481 176.300 -0.207 0.000 0.967 235 R CA -0.732 55.291 56.100 -0.129 0.000 0.933 235 R CB 2.348 32.583 30.300 -0.107 0.000 1.146 235 R HN 0.691 nan 8.270 nan 0.000 0.468 236 I N -1.604 118.829 120.570 -0.228 0.000 2.750 236 I HA 0.636 4.806 4.170 0.000 0.000 0.308 236 I C -0.689 175.176 176.117 -0.421 0.000 1.016 236 I CA -1.356 59.726 61.300 -0.363 0.000 1.098 236 I CB 2.160 39.889 38.000 -0.451 0.000 1.279 236 I HN 0.670 nan 8.210 nan 0.000 0.454 237 R N 3.642 123.843 120.500 -0.497 0.000 2.510 237 R HA 0.381 4.721 4.340 0.000 0.000 0.294 237 R C -1.872 174.194 176.300 -0.390 0.000 1.056 237 R CA -0.644 55.221 56.100 -0.392 0.000 0.918 237 R CB 1.272 31.436 30.300 -0.227 0.000 1.187 237 R HN 0.694 nan 8.270 nan 0.000 0.437 238 Y N 3.913 124.206 120.300 -0.012 0.000 2.730 238 Y HA 0.096 4.646 4.550 0.000 0.000 0.354 238 Y C 0.327 176.253 175.900 0.044 0.000 1.139 238 Y CA -0.155 57.965 58.100 0.035 0.000 1.516 238 Y CB 0.272 38.817 38.460 0.143 0.000 1.204 238 Y HN 0.068 nan 8.280 nan 0.000 0.520 239 K N 4.697 125.159 120.400 0.104 0.000 2.227 239 K HA 0.085 4.405 4.320 0.000 0.000 0.280 239 K C 0.372 177.049 176.600 0.128 0.000 1.041 239 K CA -0.782 55.558 56.287 0.089 0.000 0.905 239 K CB 1.089 33.608 32.500 0.032 0.000 1.068 239 K HN 0.723 nan 8.250 nan 0.000 0.470 240 K N 1.041 121.511 120.400 0.115 0.000 3.490 240 K HA -0.262 4.058 4.320 0.000 0.000 0.273 240 K C -0.216 176.452 176.600 0.113 0.000 0.916 240 K CA 0.483 56.833 56.287 0.105 0.000 0.718 240 K CB -1.432 31.116 32.500 0.081 0.000 1.477 240 K HN 0.501 nan 8.250 nan 0.000 0.452 241 M N 2.565 122.248 119.600 0.139 0.000 2.239 241 M HA 0.085 4.565 4.480 0.000 0.000 0.348 241 M C -0.450 175.855 176.300 0.007 0.000 1.239 241 M CA 1.022 56.395 55.300 0.121 0.000 1.114 241 M CB 0.557 33.235 32.600 0.129 0.000 1.641 241 M HN 0.317 nan 8.290 nan 0.000 0.453 242 K N 5.158 125.543 120.400 -0.025 0.000 2.482 242 K HA 0.679 4.999 4.320 0.000 0.000 0.251 242 K C -1.485 174.924 176.600 -0.318 0.000 0.936 242 K CA -1.113 55.056 56.287 -0.197 0.000 0.791 242 K CB 1.439 33.815 32.500 -0.207 0.000 1.213 242 K HN 0.563 nan 8.250 nan 0.000 0.428 243 V N -0.781 118.775 119.914 -0.596 0.000 2.715 243 V HA 0.766 4.886 4.120 0.000 0.000 0.310 243 V C -1.051 174.622 176.094 -0.701 0.000 1.054 243 V CA -0.778 61.157 62.300 -0.609 0.000 0.928 243 V CB 0.680 31.919 31.823 -0.974 0.000 1.007 243 V HN 0.652 nan 8.190 nan 0.000 0.437 244 F N 0.426 120.399 119.950 0.038 0.000 2.613 244 F HA 0.718 5.245 4.527 0.000 0.000 0.314 244 F C 0.444 176.369 175.800 0.209 0.000 1.075 244 F CA -1.209 56.873 58.000 0.138 0.000 0.945 244 F CB 1.273 40.387 39.000 0.189 0.000 1.310 244 F HN 0.909 nan 8.300 nan 0.000 0.467 245 C N 2.165 121.695 119.300 0.384 0.000 2.477 245 C HA -0.106 4.354 4.460 0.000 0.000 0.246 245 C C -2.321 172.771 174.990 0.170 0.000 1.104 245 C CA -1.842 57.329 59.018 0.254 0.000 2.768 245 C CB -2.787 25.127 27.740 0.290 0.000 1.654 245 C HN 0.410 nan 8.230 nan 0.000 0.366 246 P HA 0.295 nan 4.420 nan 0.000 0.264 246 P C 0.172 177.492 177.300 0.033 0.000 1.179 246 P CA 0.869 64.019 63.100 0.083 0.000 0.763 246 P CB 0.494 32.229 31.700 0.058 0.000 0.806 247 R N 2.387 122.881 120.500 -0.011 0.000 2.752 247 R HA 0.728 5.068 4.340 0.000 0.000 0.271 247 R C -3.074 173.177 176.300 -0.081 0.000 1.026 247 R CA -2.270 53.803 56.100 -0.045 0.000 0.901 247 R CB -0.879 29.386 30.300 -0.058 0.000 1.243 247 R HN 0.101 nan 8.270 nan 0.000 0.463 248 P HA 0.094 nan 4.420 nan 0.000 0.268 248 P C -0.469 176.778 177.300 -0.090 0.000 1.205 248 P CA -0.153 62.915 63.100 -0.052 0.000 0.771 248 P CB 0.642 32.329 31.700 -0.021 0.000 0.858 249 T N 0.119 114.635 114.554 -0.063 0.000 2.849 249 T HA 0.281 4.631 4.350 0.000 0.000 0.284 249 T C 0.350 175.046 174.700 -0.007 0.000 1.004 249 T CA -0.993 61.067 62.100 -0.067 0.000 1.021 249 T CB 0.382 69.266 68.868 0.026 0.000 1.013 249 T HN 0.227 nan 8.240 nan 0.000 0.527 250 L N 2.431 123.647 121.223 -0.012 0.000 2.601 250 L HA 0.215 4.555 4.340 0.000 0.000 0.277 250 L C 0.066 176.997 176.870 0.101 0.000 1.219 250 L CA -0.197 54.664 54.840 0.035 0.000 0.915 250 L CB -0.980 41.080 42.059 0.003 0.000 1.160 250 L HN 0.680 nan 8.230 nan 0.000 0.494 251 F N 5.785 125.707 119.950 -0.047 0.000 2.629 251 F HA 0.067 4.594 4.527 0.000 0.000 0.377 251 F C -0.386 175.383 175.800 -0.051 0.000 1.101 251 F CA 0.323 58.283 58.000 -0.067 0.000 1.301 251 F CB 0.075 39.018 39.000 -0.096 0.000 1.062 251 F HN 0.402 nan 8.300 nan 0.000 0.583 252 F N 8.396 127.698 119.950 -1.078 0.000 2.411 252 F HA 0.460 4.987 4.527 0.000 0.000 0.352 252 F C -2.021 172.845 175.800 -1.557 0.000 1.123 252 F CA -2.860 54.505 58.000 -1.058 0.000 1.044 252 F CB 0.643 39.234 39.000 -0.683 0.000 1.135 252 F HN 0.336 nan 8.300 nan 0.000 0.461 253 P HA -0.106 nan 4.420 nan 0.000 0.258 253 P C -1.219 175.918 177.300 -0.271 0.000 1.187 253 P CA 0.211 62.919 63.100 -0.653 0.000 0.767 253 P CB -0.087 31.355 31.700 -0.430 0.000 0.770 254 W N 5.435 126.736 121.300 0.001 0.000 2.381 254 W HA 0.183 4.843 4.660 0.000 0.000 0.321 254 W C -1.118 175.440 176.519 0.064 0.000 1.407 254 W CA -1.758 55.633 57.345 0.076 0.000 1.274 254 W CB -1.076 28.454 29.460 0.117 0.000 1.310 254 W HN 0.366 nan 8.180 nan 0.000 0.551 255 P HA -0.081 nan 4.420 nan 0.000 0.252 255 P C 0.403 177.794 177.300 0.152 0.000 1.147 255 P CA 0.051 63.264 63.100 0.189 0.000 0.779 255 P CB -0.544 31.260 31.700 0.173 0.000 0.733 256 V N 0.000 119.984 119.914 0.116 0.000 2.409 256 V HA 0.000 4.120 4.120 0.000 0.000 0.244 256 V CA 0.000 62.351 62.300 0.086 0.000 1.235 256 V CB 0.000 31.859 31.823 0.060 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556