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 1w2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITELDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDCA VSCAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALSXG 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 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 L N 0.507 121.630 121.223 -0.166 0.000 2.042 2 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 2 L C 3.327 180.071 176.870 -0.210 0.000 1.076 2 L CA 2.047 56.742 54.840 -0.243 0.000 0.749 2 L CB -0.560 41.285 42.059 -0.357 0.000 0.893 2 L HN 0.694 nan 8.230 nan 0.000 0.432 3 A N 0.217 122.917 122.820 -0.200 0.000 1.978 3 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 3 A C 2.514 180.008 177.584 -0.150 0.000 1.170 3 A CA 1.941 53.885 52.037 -0.155 0.000 0.636 3 A CB -0.685 18.259 19.000 -0.094 0.000 0.810 3 A HN 0.550 nan 8.150 nan 0.000 0.448 4 S N -0.196 115.431 115.700 -0.121 0.000 2.442 4 S HA -0.042 4.428 4.470 -0.000 0.000 0.236 4 S C 1.526 176.060 174.600 -0.109 0.000 1.007 4 S CA 1.363 59.506 58.200 -0.096 0.000 0.965 4 S CB -0.574 62.585 63.200 -0.068 0.000 0.773 4 S HN 0.477 nan 8.310 nan 0.000 0.504 5 L N 0.769 121.909 121.223 -0.138 0.000 2.591 5 L HA 0.462 4.802 4.340 -0.000 0.000 0.228 5 L C 0.985 177.747 176.870 -0.180 0.000 1.133 5 L CA 0.124 54.885 54.840 -0.133 0.000 0.880 5 L CB -0.339 41.643 42.059 -0.129 0.000 1.033 5 L HN 0.442 nan 8.230 nan 0.000 0.450 6 A N -0.052 122.603 122.820 -0.275 0.000 2.469 6 A HA 0.533 4.853 4.320 -0.000 0.000 0.299 6 A C -0.883 176.482 177.584 -0.364 0.000 1.098 6 A CA -0.511 51.237 52.037 -0.481 0.000 0.737 6 A CB 1.061 19.434 19.000 -1.045 0.000 1.312 6 A HN 0.165 nan 8.150 nan 0.000 0.414 7 D N -0.548 119.672 120.400 -0.300 0.000 2.643 7 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 7 D C -0.482 175.853 176.300 0.058 0.000 1.257 7 D CA -0.062 53.890 54.000 -0.079 0.000 0.831 7 D CB -0.592 40.222 40.800 0.024 0.000 1.043 7 D HN 0.349 nan 8.370 nan 0.000 0.488 8 F N -3.023 116.960 119.950 0.054 0.000 2.662 8 F HA 0.746 5.273 4.527 -0.000 0.000 0.312 8 F C -3.083 172.749 175.800 0.053 0.000 1.113 8 F CA -3.106 54.935 58.000 0.069 0.000 0.951 8 F CB 0.239 39.306 39.000 0.111 0.000 1.344 8 F HN -0.406 nan 8.300 nan 0.000 0.462 9 P HA 0.164 nan 4.420 nan 0.000 0.265 9 P C -0.710 176.683 177.300 0.156 0.000 1.193 9 P CA 0.155 63.342 63.100 0.145 0.000 0.765 9 P CB 0.436 32.207 31.700 0.119 0.000 0.823 10 I N 3.147 123.771 120.570 0.091 0.000 2.420 10 I HA 0.435 4.605 4.170 -0.000 0.000 0.282 10 I C 0.783 177.085 176.117 0.308 0.000 1.019 10 I CA -0.048 61.343 61.300 0.151 0.000 1.130 10 I CB 0.961 38.984 38.000 0.037 0.000 1.262 10 I HN 0.388 nan 8.210 nan 0.000 0.454 11 G N 4.430 113.379 108.800 0.248 0.000 2.685 11 G HA2 0.721 4.681 3.960 -0.000 0.000 0.298 11 G HA3 0.721 4.681 3.960 -0.000 0.000 0.298 11 G C -1.551 173.201 174.900 -0.247 0.000 1.277 11 G CA -0.668 44.480 45.100 0.080 0.000 0.986 11 G HN 0.328 nan 8.290 nan 0.000 0.487 12 V N -0.685 118.935 119.914 -0.490 0.000 2.932 12 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 12 V C -0.238 175.567 176.094 -0.481 0.000 1.147 12 V CA -0.428 61.461 62.300 -0.685 0.000 0.951 12 V CB 1.777 32.769 31.823 -1.386 0.000 1.031 12 V HN 1.466 nan 8.190 nan 0.000 0.426 13 A N 5.289 127.783 122.820 -0.544 0.000 2.409 13 A HA 0.689 5.009 4.320 -0.000 0.000 0.262 13 A C -0.240 176.974 177.584 -0.617 0.000 1.113 13 A CA 0.216 51.794 52.037 -0.765 0.000 0.790 13 A CB 0.630 18.652 19.000 -1.630 0.000 1.046 13 A HN 1.856 nan 8.150 nan 0.000 0.496 14 V N 0.321 119.927 119.914 -0.513 0.000 2.628 14 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 14 V C 0.250 176.094 176.094 -0.416 0.000 1.045 14 V CA -0.488 61.542 62.300 -0.451 0.000 0.905 14 V CB 1.076 32.626 31.823 -0.455 0.000 0.997 14 V HN 1.441 nan 8.190 nan 0.000 0.436 15 A N 3.381 125.972 122.820 -0.381 0.000 2.327 15 A HA 0.873 5.193 4.320 -0.000 0.000 0.283 15 A C 0.620 178.004 177.584 -0.334 0.000 1.127 15 A CA -0.063 51.793 52.037 -0.303 0.000 0.810 15 A CB 1.193 20.051 19.000 -0.236 0.000 1.066 15 A HN 2.348 nan 8.150 nan 0.000 0.492 16 A N 1.601 124.285 122.820 -0.226 0.000 2.843 16 A HA 0.551 4.871 4.320 -0.000 0.000 0.248 16 A C 0.319 177.896 177.584 -0.013 0.000 0.904 16 A CA 0.111 52.059 52.037 -0.148 0.000 1.091 16 A CB -0.094 18.845 19.000 -0.101 0.000 1.208 16 A HN 0.808 nan 8.150 nan 0.000 0.476 17 S N -0.027 115.654 115.700 -0.031 0.000 3.021 17 S HA 0.526 4.996 4.470 -0.000 0.000 0.252 17 S C 0.648 175.256 174.600 0.012 0.000 0.996 17 S CA 0.247 58.456 58.200 0.016 0.000 1.084 17 S CB 0.314 63.526 63.200 0.020 0.000 1.021 17 S HN 2.062 nan 8.310 nan 0.000 0.566 18 G N 0.906 109.708 108.800 0.003 0.000 2.760 18 G HA2 0.367 4.327 3.960 -0.000 0.000 0.246 18 G HA3 0.367 4.327 3.960 -0.000 0.000 0.246 18 G C 0.253 175.139 174.900 -0.023 0.000 1.359 18 G CA -0.516 44.585 45.100 0.001 0.000 0.861 18 G HN 1.553 nan 8.290 nan 0.000 0.541 19 G N -1.234 107.555 108.800 -0.019 0.000 2.796 19 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.226 19 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.226 19 G C 0.683 175.554 174.900 -0.048 0.000 1.381 19 G CA 0.709 45.791 45.100 -0.030 0.000 0.867 19 G HN 1.734 nan 8.290 nan 0.000 0.552 20 N N 0.113 118.779 118.700 -0.057 0.000 2.381 20 N HA 0.070 4.810 4.740 -0.000 0.000 0.182 20 N C 2.314 177.768 175.510 -0.094 0.000 1.025 20 N CA 1.665 54.675 53.050 -0.067 0.000 0.888 20 N CB -0.292 38.155 38.487 -0.067 0.000 0.965 20 N HN 1.037 nan 8.380 nan 0.000 0.438 21 A N 0.043 122.796 122.820 -0.112 0.000 2.218 21 A HA -0.030 4.290 4.320 -0.000 0.000 0.209 21 A C 0.712 178.185 177.584 -0.185 0.000 1.168 21 A CA -0.206 51.743 52.037 -0.147 0.000 0.804 21 A CB -0.109 18.799 19.000 -0.154 0.000 0.834 21 A HN 0.103 nan 8.150 nan 0.000 0.482 22 D N 0.379 120.684 120.400 -0.159 0.000 2.472 22 D HA -0.016 4.623 4.640 -0.000 0.000 0.248 22 D C 0.940 177.070 176.300 -0.283 0.000 1.174 22 D CA -0.008 53.872 54.000 -0.200 0.000 0.883 22 D CB 0.489 41.231 40.800 -0.096 0.000 1.149 22 D HN 0.179 nan 8.370 nan 0.000 0.488 23 I N 4.904 125.164 120.570 -0.516 0.000 2.394 23 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 23 I C 1.397 177.194 176.117 -0.532 0.000 1.136 23 I CA 1.206 62.126 61.300 -0.634 0.000 1.425 23 I CB -0.218 37.185 38.000 -0.995 0.000 1.079 23 I HN 0.385 nan 8.210 nan 0.000 0.425 24 F N 0.189 119.963 119.950 -0.293 0.000 2.325 24 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 24 F C 2.613 178.365 175.800 -0.080 0.000 1.090 24 F CA 1.407 59.296 58.000 -0.184 0.000 1.392 24 F CB -1.616 37.291 39.000 -0.155 0.000 1.053 24 F HN 0.216 nan 8.300 nan 0.000 0.521 25 T N -4.638 109.951 114.554 0.057 0.000 3.051 25 T HA 0.076 4.426 4.350 -0.000 0.000 0.255 25 T C 1.035 175.736 174.700 0.001 0.000 1.085 25 T CA 0.344 62.467 62.100 0.037 0.000 1.109 25 T CB -0.256 68.625 68.868 0.022 0.000 0.921 25 T HN 0.044 nan 8.240 nan 0.000 0.488 26 S N 1.477 117.153 115.700 -0.040 0.000 2.415 26 S HA 0.434 4.904 4.470 -0.000 0.000 0.313 26 S C 1.357 175.939 174.600 -0.031 0.000 1.067 26 S CA -0.241 57.931 58.200 -0.048 0.000 1.099 26 S CB 0.711 63.858 63.200 -0.087 0.000 0.991 26 S HN 0.407 nan 8.310 nan 0.000 0.491 27 S N 4.902 120.598 115.700 -0.007 0.000 2.365 27 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 27 S C 2.101 176.692 174.600 -0.015 0.000 1.039 27 S CA 1.763 59.968 58.200 0.007 0.000 1.033 27 S CB -0.559 62.646 63.200 0.009 0.000 0.887 27 S HN 0.938 nan 8.310 nan 0.000 0.447 28 A N 1.437 124.234 122.820 -0.038 0.000 1.930 28 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 28 A C 2.276 179.799 177.584 -0.101 0.000 1.175 28 A CA 1.336 53.335 52.037 -0.064 0.000 0.627 28 A CB -0.573 18.389 19.000 -0.065 0.000 0.815 28 A HN 0.643 nan 8.150 nan 0.000 0.443 29 R N -0.654 119.783 120.500 -0.105 0.000 2.075 29 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 29 R C 2.472 178.726 176.300 -0.076 0.000 1.126 29 R CA 1.616 57.634 56.100 -0.136 0.000 0.963 29 R CB -0.355 29.849 30.300 -0.161 0.000 0.858 29 R HN 0.676 nan 8.270 nan 0.000 0.435 30 Q N 0.240 120.030 119.800 -0.017 0.000 2.096 30 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 30 Q C 1.752 177.801 176.000 0.082 0.000 0.982 30 Q CA 1.369 57.236 55.803 0.105 0.000 0.850 30 Q CB -0.094 28.741 28.738 0.162 0.000 0.901 30 Q HN 0.311 nan 8.270 nan 0.000 0.422 31 N N 0.462 119.171 118.700 0.016 0.000 2.188 31 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 31 N C 1.738 177.227 175.510 -0.036 0.000 1.018 31 N CA 0.937 53.984 53.050 -0.006 0.000 0.858 31 N CB -0.102 38.370 38.487 -0.024 0.000 0.989 31 N HN 0.234 nan 8.380 nan 0.000 0.426 32 I N 0.303 120.812 120.570 -0.102 0.000 2.226 32 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 32 I C 2.014 178.137 176.117 0.011 0.000 1.100 32 I CA 0.697 61.893 61.300 -0.174 0.000 1.374 32 I CB -0.141 37.557 38.000 -0.504 0.000 1.057 32 I HN -0.093 nan 8.210 nan 0.000 0.413 33 V N 0.777 120.756 119.914 0.108 0.000 2.261 33 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 33 V C 2.614 178.836 176.094 0.212 0.000 1.047 33 V CA 2.107 64.586 62.300 0.299 0.000 1.015 33 V CB -0.782 31.179 31.823 0.230 0.000 0.642 33 V HN 0.424 nan 8.190 nan 0.000 0.446 34 R N 0.172 120.746 120.500 0.123 0.000 2.096 34 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 34 R C 2.201 178.515 176.300 0.024 0.000 1.127 34 R CA 1.637 57.772 56.100 0.058 0.000 0.968 34 R CB -0.376 29.937 30.300 0.022 0.000 0.861 34 R HN 0.495 nan 8.270 nan 0.000 0.440 35 A N 0.451 123.278 122.820 0.011 0.000 1.968 35 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 35 A C 1.608 179.159 177.584 -0.054 0.000 1.169 35 A CA 1.155 53.181 52.037 -0.019 0.000 0.638 35 A CB -0.001 18.986 19.000 -0.022 0.000 0.812 35 A HN 0.343 nan 8.150 nan 0.000 0.446 36 E N -1.890 118.246 120.200 -0.108 0.000 2.364 36 E HA 0.236 4.586 4.350 -0.000 0.000 0.203 36 E C -0.623 175.628 176.600 -0.582 0.000 0.888 36 E CA 0.150 56.336 56.400 -0.358 0.000 0.989 36 E CB 0.220 29.604 29.700 -0.527 0.000 0.985 36 E HN 0.524 nan 8.360 nan 0.000 0.499 37 F N 1.723 121.696 119.950 0.038 0.000 2.556 37 F HA 0.278 4.805 4.527 -0.000 0.000 0.327 37 F C 1.064 176.866 175.800 0.004 0.000 1.059 37 F CA -0.975 57.037 58.000 0.020 0.000 0.953 37 F CB 0.913 39.929 39.000 0.027 0.000 1.227 37 F HN -0.166 nan 8.300 nan 0.000 0.478 38 N N -0.060 118.754 118.700 0.191 0.000 2.240 38 N HA 0.137 4.877 4.740 -0.000 0.000 0.240 38 N C -0.892 174.672 175.510 0.089 0.000 1.277 38 N CA -0.257 52.852 53.050 0.099 0.000 0.873 38 N CB 0.633 39.142 38.487 0.037 0.000 1.222 38 N HN 0.743 nan 8.380 nan 0.000 0.507 39 Q N 0.579 120.448 119.800 0.115 0.000 2.377 39 Q HA 0.557 4.897 4.340 -0.000 0.000 0.279 39 Q C -1.641 174.373 176.000 0.023 0.000 1.049 39 Q CA -0.966 54.873 55.803 0.060 0.000 0.825 39 Q CB 2.285 31.048 28.738 0.041 0.000 1.401 39 Q HN 0.358 nan 8.270 nan 0.000 0.404 40 I N -1.160 119.409 120.570 -0.002 0.000 2.740 40 I HA 0.717 4.887 4.170 -0.000 0.000 0.303 40 I C -0.840 175.230 176.117 -0.078 0.000 1.044 40 I CA -0.643 60.614 61.300 -0.072 0.000 1.064 40 I CB 2.558 40.531 38.000 -0.044 0.000 1.249 40 I HN 0.377 nan 8.210 nan 0.000 0.433 41 T N 3.622 118.096 114.554 -0.134 0.000 2.823 41 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 41 T C 0.040 174.619 174.700 -0.201 0.000 0.998 41 T CA -0.478 61.561 62.100 -0.101 0.000 0.994 41 T CB 1.597 70.468 68.868 0.004 0.000 0.960 41 T HN 0.845 nan 8.240 nan 0.000 0.448 42 A N 1.816 124.554 122.820 -0.137 0.000 2.454 42 A HA 0.234 4.554 4.320 -0.000 0.000 0.260 42 A C 1.362 178.864 177.584 -0.136 0.000 1.106 42 A CA -0.329 51.615 52.037 -0.154 0.000 0.780 42 A CB -0.032 18.910 19.000 -0.096 0.000 1.044 42 A HN 1.063 nan 8.150 nan 0.000 0.498 43 E N 1.938 121.974 120.200 -0.272 0.000 2.106 43 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 43 E C 0.841 177.493 176.600 0.086 0.000 0.984 43 E CA 1.597 57.855 56.400 -0.237 0.000 0.806 43 E CB 0.090 29.558 29.700 -0.387 0.000 0.750 43 E HN 0.803 nan 8.360 nan 0.000 0.458 44 N N -0.646 118.037 118.700 -0.030 0.000 2.297 44 N HA 0.034 4.774 4.740 -0.000 0.000 0.247 44 N C 1.579 176.835 175.510 -0.423 0.000 1.138 44 N CA 0.440 53.438 53.050 -0.085 0.000 0.813 44 N CB 0.453 38.883 38.487 -0.094 0.000 1.496 44 N HN 0.211 nan 8.380 nan 0.000 0.480 45 I N -1.542 118.790 120.570 -0.396 0.000 3.684 45 I HA 0.250 4.420 4.170 -0.000 0.000 0.304 45 I C 1.104 177.123 176.117 -0.163 0.000 1.278 45 I CA 0.558 61.532 61.300 -0.543 0.000 1.272 45 I CB -0.126 37.749 38.000 -0.208 0.000 1.029 45 I HN -0.120 nan 8.210 nan 0.000 0.458 46 M N 0.594 120.170 119.600 -0.041 0.000 2.356 46 M HA 0.290 4.770 4.480 -0.000 0.000 0.262 46 M C 0.331 176.756 176.300 0.208 0.000 1.097 46 M CA -0.069 55.314 55.300 0.138 0.000 0.991 46 M CB 0.332 32.975 32.600 0.071 0.000 1.450 46 M HN 0.082 nan 8.290 nan 0.000 0.495 47 K N 0.494 120.978 120.400 0.141 0.000 2.286 47 K HA 0.141 4.461 4.320 -0.000 0.000 0.256 47 K C 1.015 177.863 176.600 0.414 0.000 0.999 47 K CA 0.029 56.480 56.287 0.273 0.000 0.908 47 K CB 0.794 33.479 32.500 0.308 0.000 0.981 47 K HN 0.166 nan 8.250 nan 0.000 0.500 48 M N 0.734 120.528 119.600 0.324 0.000 2.084 48 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 48 M C 2.280 178.822 176.300 0.402 0.000 1.072 48 M CA 2.289 57.792 55.300 0.338 0.000 1.107 48 M CB -0.559 32.071 32.600 0.050 0.000 1.299 48 M HN 0.770 nan 8.290 nan 0.000 0.413 49 S N -0.422 115.394 115.700 0.193 0.000 2.440 49 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 49 S C 1.554 176.239 174.600 0.142 0.000 1.010 49 S CA 1.062 59.318 58.200 0.093 0.000 0.972 49 S CB -1.039 62.066 63.200 -0.159 0.000 0.774 49 S HN 0.466 nan 8.310 nan 0.000 0.501 50 Y N 1.168 121.577 120.300 0.182 0.000 2.616 50 Y HA 0.216 4.766 4.550 -0.000 0.000 0.296 50 Y C 2.157 178.127 175.900 0.117 0.000 1.154 50 Y CA 0.436 58.628 58.100 0.152 0.000 1.325 50 Y CB -0.390 38.168 38.460 0.163 0.000 1.007 50 Y HN 0.263 nan 8.280 nan 0.000 0.542 51 M N -1.031 118.721 119.600 0.254 0.000 2.618 51 M HA 0.046 4.526 4.480 -0.000 0.000 0.240 51 M C -0.962 175.007 176.300 -0.553 0.000 1.123 51 M CA 0.615 55.843 55.300 -0.120 0.000 1.060 51 M CB -1.009 31.584 32.600 -0.013 0.000 1.535 51 M HN 0.082 nan 8.290 nan 0.000 0.507 52 Y N -1.279 118.973 120.300 -0.081 0.000 2.499 52 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 52 Y C 0.128 175.955 175.900 -0.122 0.000 0.987 52 Y CA -1.042 56.960 58.100 -0.164 0.000 1.044 52 Y CB 1.820 40.179 38.460 -0.168 0.000 1.245 52 Y HN -0.148 nan 8.280 nan 0.000 0.461 53 S N 2.080 117.799 115.700 0.032 0.000 2.653 53 S HA 0.626 5.096 4.470 -0.000 0.000 0.272 53 S C 0.218 174.827 174.600 0.014 0.000 1.221 53 S CA 0.299 58.506 58.200 0.011 0.000 1.149 53 S CB -0.324 62.873 63.200 -0.005 0.000 1.029 53 S HN 1.331 nan 8.310 nan 0.000 0.481 54 G N 3.556 112.357 108.800 0.002 0.000 2.514 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 54 G C 0.950 175.842 174.900 -0.013 0.000 1.150 54 G CA 0.291 45.383 45.100 -0.014 0.000 0.959 54 G HN 1.076 nan 8.290 nan 0.000 0.556 55 S N 0.529 116.224 115.700 -0.008 0.000 2.527 55 S HA 0.153 4.623 4.470 -0.000 0.000 0.222 55 S C 0.948 175.561 174.600 0.021 0.000 0.985 55 S CA 1.095 59.289 58.200 -0.010 0.000 0.921 55 S CB -0.403 62.793 63.200 -0.006 0.000 0.772 55 S HN 0.540 nan 8.310 nan 0.000 0.529 56 N N 0.438 119.155 118.700 0.028 0.000 2.508 56 N HA 0.382 5.122 4.740 -0.000 0.000 0.285 56 N C -0.868 174.596 175.510 -0.077 0.000 1.144 56 N CA -0.330 52.728 53.050 0.013 0.000 0.978 56 N CB 0.338 38.843 38.487 0.031 0.000 1.180 56 N HN 0.064 nan 8.380 nan 0.000 0.484 57 F N 0.244 120.130 119.950 -0.107 0.000 2.518 57 F HA 0.198 4.725 4.527 -0.000 0.000 0.359 57 F C 1.238 176.758 175.800 -0.467 0.000 1.118 57 F CA 0.341 58.054 58.000 -0.479 0.000 1.287 57 F CB 0.631 39.314 39.000 -0.528 0.000 1.132 57 F HN 0.159 nan 8.300 nan 0.000 0.587 58 S N 3.579 118.982 115.700 -0.495 0.000 2.776 58 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 58 S C -0.363 173.957 174.600 -0.467 0.000 1.160 58 S CA -0.560 57.436 58.200 -0.340 0.000 1.051 58 S CB -0.042 63.080 63.200 -0.131 0.000 1.037 58 S HN 0.443 nan 8.310 nan 0.000 0.485 59 F N 2.200 122.091 119.950 -0.098 0.000 2.653 59 F HA 0.208 4.735 4.527 0.000 0.000 0.304 59 F C 2.223 178.027 175.800 0.007 0.000 1.092 59 F CA -0.182 57.736 58.000 -0.138 0.000 1.279 59 F CB -0.114 38.513 39.000 -0.621 0.000 1.044 59 F HN 0.461 nan 8.300 nan 0.000 0.564 60 T N 0.167 114.808 114.554 0.144 0.000 2.635 60 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 60 T C 1.802 176.596 174.700 0.157 0.000 1.040 60 T CA 2.243 64.423 62.100 0.133 0.000 1.156 60 T CB -0.404 68.514 68.868 0.084 0.000 0.863 60 T HN 0.398 nan 8.240 nan 0.000 0.430 61 N N 0.536 119.335 118.700 0.165 0.000 2.207 61 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 61 N C 2.269 177.917 175.510 0.230 0.000 1.020 61 N CA 1.181 54.336 53.050 0.174 0.000 0.858 61 N CB -0.044 38.548 38.487 0.176 0.000 0.991 61 N HN 0.426 nan 8.380 nan 0.000 0.427 62 S N 0.797 116.680 115.700 0.305 0.000 2.387 62 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 62 S C 1.302 176.178 174.600 0.459 0.000 1.026 62 S CA 0.957 59.398 58.200 0.400 0.000 0.972 62 S CB -0.182 63.369 63.200 0.584 0.000 0.814 62 S HN 0.130 nan 8.310 nan 0.000 0.477 63 D N 1.778 122.424 120.400 0.409 0.000 2.149 63 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 63 D C 2.033 178.488 176.300 0.260 0.000 0.990 63 D CA 1.024 55.221 54.000 0.327 0.000 0.839 63 D CB -0.393 40.540 40.800 0.222 0.000 0.948 63 D HN 0.478 nan 8.370 nan 0.000 0.460 64 R N 0.105 120.737 120.500 0.219 0.000 2.083 64 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 64 R C 2.202 178.673 176.300 0.285 0.000 1.137 64 R CA 0.959 57.167 56.100 0.180 0.000 0.951 64 R CB -0.381 29.973 30.300 0.090 0.000 0.851 64 R HN 0.146 nan 8.270 nan 0.000 0.434 65 L N 0.435 121.851 121.223 0.322 0.000 2.072 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 65 L C 2.087 179.157 176.870 0.332 0.000 1.079 65 L CA 1.377 56.431 54.840 0.356 0.000 0.752 65 L CB -0.262 41.924 42.059 0.212 0.000 0.906 65 L HN -0.004 nan 8.230 nan 0.000 0.436 66 V N -1.190 118.896 119.914 0.286 0.000 2.407 66 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 66 V C 2.742 178.970 176.094 0.223 0.000 1.055 66 V CA 1.765 64.210 62.300 0.242 0.000 1.049 66 V CB -0.691 31.335 31.823 0.337 0.000 0.662 66 V HN 0.615 nan 8.190 nan 0.000 0.455 67 S N -1.428 114.411 115.700 0.231 0.000 2.368 67 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 67 S C 1.665 176.380 174.600 0.191 0.000 1.029 67 S CA 1.789 60.091 58.200 0.170 0.000 0.988 67 S CB -0.474 62.811 63.200 0.142 0.000 0.838 67 S HN 0.723 nan 8.310 nan 0.000 0.462 68 W N 2.116 123.491 121.300 0.125 0.000 2.335 68 W HA -0.161 4.499 4.660 -0.000 0.000 0.311 68 W C 2.419 178.990 176.519 0.086 0.000 1.213 68 W CA 1.998 59.431 57.345 0.147 0.000 1.274 68 W CB -0.805 28.840 29.460 0.308 0.000 1.148 68 W HN 0.368 nan 8.180 nan 0.000 0.498 69 A N 0.713 123.758 122.820 0.376 0.000 1.865 69 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 69 A C 2.080 179.627 177.584 -0.061 0.000 1.191 69 A CA 2.816 54.947 52.037 0.157 0.000 0.623 69 A CB -1.677 17.444 19.000 0.201 0.000 0.826 69 A HN 0.485 nan 8.150 nan 0.000 0.444 70 A N -1.033 121.781 122.820 -0.011 0.000 2.019 70 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 70 A C 1.973 179.498 177.584 -0.098 0.000 1.164 70 A CA 1.633 53.648 52.037 -0.036 0.000 0.644 70 A CB -0.420 18.581 19.000 0.002 0.000 0.805 70 A HN 0.704 nan 8.150 nan 0.000 0.449 71 Q N -1.008 118.692 119.800 -0.167 0.000 2.319 71 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 71 Q C 0.055 175.858 176.000 -0.329 0.000 0.896 71 Q CA -0.005 55.675 55.803 -0.205 0.000 0.942 71 Q CB 0.334 28.967 28.738 -0.174 0.000 1.083 71 Q HN 0.557 nan 8.270 nan 0.000 0.510 72 N N -0.215 118.205 118.700 -0.466 0.000 2.365 72 N HA 0.113 4.853 4.740 -0.000 0.000 0.257 72 N C 0.121 175.442 175.510 -0.316 0.000 1.287 72 N CA 0.522 53.236 53.050 -0.558 0.000 0.882 72 N CB 1.747 39.472 38.487 -1.270 0.000 1.250 72 N HN 0.307 nan 8.380 nan 0.000 0.507 73 G N 1.275 109.961 108.800 -0.191 0.000 2.143 73 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 73 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 73 G C -0.176 174.698 174.900 -0.045 0.000 0.991 73 G CA 0.059 45.101 45.100 -0.096 0.000 0.689 73 G HN 0.239 nan 8.290 nan 0.000 0.522 74 Q N 0.713 120.489 119.800 -0.040 0.000 2.337 74 Q HA 0.580 4.920 4.340 -0.000 0.000 0.266 74 Q C 0.724 176.735 176.000 0.018 0.000 1.023 74 Q CA 0.126 55.943 55.803 0.023 0.000 0.829 74 Q CB 1.809 30.597 28.738 0.083 0.000 1.306 74 Q HN 0.591 nan 8.270 nan 0.000 0.449 75 T N -2.040 112.528 114.554 0.024 0.000 2.754 75 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 75 T C 0.294 174.996 174.700 0.003 0.000 0.997 75 T CA -0.541 61.567 62.100 0.015 0.000 0.982 75 T CB 0.642 69.523 68.868 0.022 0.000 1.027 75 T HN 0.268 nan 8.240 nan 0.000 0.529 76 V N 1.382 121.274 119.914 -0.036 0.000 2.588 76 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 76 V C -0.799 175.217 176.094 -0.129 0.000 1.042 76 V CA -0.964 61.281 62.300 -0.091 0.000 0.877 76 V CB 1.310 33.040 31.823 -0.155 0.000 0.996 76 V HN 1.084 nan 8.190 nan 0.000 0.425 77 H N 2.593 121.529 119.070 -0.224 0.000 2.519 77 H HA 0.640 5.196 4.556 -0.000 0.000 0.316 77 H C 0.368 175.476 175.328 -0.366 0.000 1.065 77 H CA 0.081 55.970 56.048 -0.264 0.000 1.264 77 H CB 1.462 31.122 29.762 -0.169 0.000 1.413 77 H HN 0.822 nan 8.280 nan 0.000 0.465 78 G N 3.319 111.492 108.800 -1.044 0.000 2.355 78 G HA2 0.253 4.213 3.960 -0.000 0.000 0.276 78 G HA3 0.253 4.213 3.960 -0.000 0.000 0.276 78 G C -1.080 173.555 174.900 -0.441 0.000 1.198 78 G CA -0.267 44.139 45.100 -1.156 0.000 0.876 78 G HN 0.833 nan 8.290 nan 0.000 0.478 79 H N 1.004 119.949 119.070 -0.208 0.000 3.036 79 H HA 0.635 5.191 4.556 -0.000 0.000 0.295 79 H C -0.482 174.919 175.328 0.123 0.000 1.124 79 H CA 0.052 56.079 56.048 -0.035 0.000 1.507 79 H CB 0.750 30.514 29.762 0.003 0.000 1.591 79 H HN 0.751 nan 8.280 nan 0.000 0.510 80 A N 4.467 127.301 122.820 0.024 0.000 2.604 80 A HA 0.308 4.628 4.320 -0.000 0.000 0.295 80 A C -0.078 177.608 177.584 0.169 0.000 1.067 80 A CA -0.728 51.353 52.037 0.073 0.000 0.683 80 A CB 0.807 19.671 19.000 -0.227 0.000 1.281 80 A HN 0.649 nan 8.150 nan 0.000 0.407 81 L N 0.254 121.517 121.223 0.067 0.000 2.056 81 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 81 L C 0.011 176.900 176.870 0.032 0.000 1.078 81 L CA 1.270 56.079 54.840 -0.051 0.000 0.749 81 L CB -0.169 41.664 42.059 -0.376 0.000 0.901 81 L HN 0.465 nan 8.230 nan 0.000 0.433 82 V N -1.516 118.380 119.914 -0.030 0.000 2.623 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 82 V C -1.560 174.589 176.094 0.091 0.000 1.054 82 V CA -0.641 61.593 62.300 -0.110 0.000 0.882 82 V CB 2.390 34.075 31.823 -0.230 0.000 1.002 82 V HN 0.225 nan 8.190 nan 0.000 0.424 83 W N 5.177 126.428 121.300 -0.082 0.000 3.645 83 W HA 0.432 5.093 4.660 0.000 0.000 0.285 83 W C 0.775 177.442 176.519 0.247 0.000 1.266 83 W CA -0.930 56.461 57.345 0.077 0.000 1.212 83 W CB 1.186 30.608 29.460 -0.062 0.000 1.306 83 W HN 0.812 nan 8.180 nan 0.000 0.552 84 H N 1.339 120.542 119.070 0.222 0.000 2.470 84 H HA 0.239 4.795 4.556 -0.000 0.000 0.289 84 H C -1.566 173.582 175.328 -0.299 0.000 1.033 84 H CA 0.393 56.487 56.048 0.077 0.000 1.331 84 H CB -1.397 28.456 29.762 0.150 0.000 1.414 84 H HN 0.028 nan 8.280 nan 0.000 0.545 85 P HA 0.035 nan 4.420 nan 0.000 0.264 85 P C 0.718 177.635 177.300 -0.638 0.000 1.193 85 P CA 0.467 63.050 63.100 -0.862 0.000 0.763 85 P CB 0.977 32.002 31.700 -1.125 0.000 0.810 86 S N 2.611 118.140 115.700 -0.286 0.000 2.383 86 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 86 S C 1.605 176.068 174.600 -0.230 0.000 1.030 86 S CA 1.573 59.646 58.200 -0.212 0.000 1.002 86 S CB -1.109 62.040 63.200 -0.086 0.000 0.829 86 S HN 0.668 nan 8.310 nan 0.000 0.467 87 Y N 2.658 122.854 120.300 -0.173 0.000 2.207 87 Y HA -0.149 4.400 4.550 -0.000 0.000 0.287 87 Y C 1.878 177.697 175.900 -0.135 0.000 1.156 87 Y CA 1.338 59.358 58.100 -0.134 0.000 1.182 87 Y CB -0.935 37.466 38.460 -0.097 0.000 0.979 87 Y HN 0.340 nan 8.280 nan 0.000 0.521 88 Q N 1.021 120.313 119.800 -0.847 0.000 2.220 88 Q HA 0.311 4.651 4.340 -0.000 0.000 0.205 88 Q C -0.458 175.329 176.000 -0.355 0.000 0.865 88 Q CA 0.016 55.533 55.803 -0.477 0.000 0.960 88 Q CB -0.391 28.076 28.738 -0.451 0.000 1.097 88 Q HN 0.532 nan 8.270 nan 0.000 0.493 89 L N 2.497 123.484 121.223 -0.392 0.000 2.416 89 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 89 L C -2.054 174.548 176.870 -0.448 0.000 1.161 89 L CA -2.144 52.461 54.840 -0.393 0.000 0.845 89 L CB 0.514 42.338 42.059 -0.391 0.000 1.119 89 L HN 0.060 nan 8.230 nan 0.000 0.464 90 P HA 0.054 nan 4.420 nan 0.000 0.270 90 P C -0.123 176.689 177.300 -0.813 0.000 1.223 90 P CA -0.230 62.367 63.100 -0.837 0.000 0.785 90 P CB 0.507 31.352 31.700 -1.426 0.000 0.923 91 N N 0.865 119.209 118.700 -0.593 0.000 2.381 91 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 91 N C 1.503 176.845 175.510 -0.280 0.000 1.025 91 N CA 0.836 53.668 53.050 -0.364 0.000 0.888 91 N CB -0.499 37.849 38.487 -0.230 0.000 0.965 91 N HN 0.672 nan 8.380 nan 0.000 0.438 92 W N 0.633 121.759 121.300 -0.290 0.000 2.525 92 W HA 0.194 4.854 4.660 -0.000 0.000 0.259 92 W C 0.034 176.471 176.519 -0.137 0.000 1.253 92 W CA -0.006 57.211 57.345 -0.213 0.000 1.262 92 W CB -0.420 28.879 29.460 -0.270 0.000 1.122 92 W HN -0.084 nan 8.180 nan 0.000 0.607 93 A N 2.135 124.592 122.820 -0.605 0.000 3.004 93 A HA 0.406 4.726 4.320 -0.000 0.000 0.286 93 A C -0.254 177.295 177.584 -0.059 0.000 1.632 93 A CA 0.153 51.949 52.037 -0.403 0.000 1.339 93 A CB -0.392 18.032 19.000 -0.960 0.000 1.136 93 A HN 0.131 nan 8.150 nan 0.000 0.577 94 S N 0.278 116.093 115.700 0.192 0.000 2.546 94 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 94 S C 0.211 174.833 174.600 0.037 0.000 1.121 94 S CA -0.615 57.610 58.200 0.041 0.000 0.887 94 S CB 1.133 64.339 63.200 0.009 0.000 1.094 94 S HN 0.511 nan 8.310 nan 0.000 0.474 95 D N 2.101 122.458 120.400 -0.072 0.000 2.178 95 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 95 D C 1.806 178.076 176.300 -0.051 0.000 0.980 95 D CA 1.701 55.636 54.000 -0.108 0.000 0.842 95 D CB -0.127 40.612 40.800 -0.101 0.000 0.948 95 D HN 0.639 nan 8.370 nan 0.000 0.472 96 S N 0.202 115.892 115.700 -0.016 0.000 2.561 96 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 96 S C 0.811 175.427 174.600 0.025 0.000 0.977 96 S CA -0.272 57.925 58.200 -0.005 0.000 0.926 96 S CB -0.164 63.032 63.200 -0.007 0.000 0.769 96 S HN -0.009 nan 8.310 nan 0.000 0.533 97 N N 1.902 120.647 118.700 0.074 0.000 2.402 97 N HA 0.467 5.207 4.740 -0.000 0.000 0.252 97 N C 0.796 176.377 175.510 0.117 0.000 1.118 97 N CA 0.242 53.368 53.050 0.128 0.000 0.945 97 N CB 1.005 39.641 38.487 0.248 0.000 1.147 97 N HN 0.219 nan 8.380 nan 0.000 0.495 98 A N 3.710 126.569 122.820 0.065 0.000 2.121 98 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 98 A C 1.591 179.212 177.584 0.060 0.000 1.154 98 A CA 0.934 52.995 52.037 0.041 0.000 0.679 98 A CB -0.233 18.776 19.000 0.015 0.000 0.795 98 A HN 0.698 nan 8.150 nan 0.000 0.458 99 N N -1.512 117.239 118.700 0.086 0.000 2.235 99 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 99 N C 0.754 176.325 175.510 0.103 0.000 1.122 99 N CA -0.317 52.773 53.050 0.067 0.000 0.845 99 N CB -0.606 37.900 38.487 0.031 0.000 1.004 99 N HN 0.345 nan 8.380 nan 0.000 0.499 100 F N 1.515 121.482 119.950 0.028 0.000 2.082 100 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 100 F C 2.069 177.905 175.800 0.060 0.000 1.091 100 F CA 1.735 59.797 58.000 0.103 0.000 1.230 100 F CB 0.166 39.227 39.000 0.102 0.000 0.983 100 F HN 0.071 nan 8.300 nan 0.000 0.485 101 R N 0.187 120.829 120.500 0.236 0.000 2.091 101 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 101 R C 2.253 178.607 176.300 0.089 0.000 1.136 101 R CA 1.839 58.004 56.100 0.108 0.000 0.959 101 R CB -1.278 28.982 30.300 -0.066 0.000 0.856 101 R HN 0.529 nan 8.270 nan 0.000 0.437 102 Q N 0.516 120.322 119.800 0.010 0.000 2.079 102 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 102 Q C 1.067 176.985 176.000 -0.136 0.000 0.974 102 Q CA 1.521 57.310 55.803 -0.024 0.000 0.840 102 Q CB 0.114 28.838 28.738 -0.023 0.000 0.898 102 Q HN 0.214 nan 8.270 nan 0.000 0.430 103 D N -0.105 120.101 120.400 -0.324 0.000 2.178 103 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 103 D C 1.510 177.144 176.300 -1.111 0.000 0.974 103 D CA 0.621 54.162 54.000 -0.765 0.000 0.841 103 D CB -0.278 39.899 40.800 -1.037 0.000 0.953 103 D HN 0.273 nan 8.370 nan 0.000 0.478 104 F N 1.779 121.119 119.950 -1.016 0.000 2.120 104 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 104 F C 2.206 177.932 175.800 -0.125 0.000 1.095 104 F CA 1.758 59.452 58.000 -0.510 0.000 1.249 104 F CB 0.122 39.129 39.000 0.010 0.000 0.995 104 F HN -0.058 nan 8.300 nan 0.000 0.480 105 A N 0.159 122.988 122.820 0.016 0.000 1.897 105 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 105 A C 2.240 179.807 177.584 -0.028 0.000 1.181 105 A CA 1.348 53.394 52.037 0.015 0.000 0.620 105 A CB -0.766 18.285 19.000 0.085 0.000 0.821 105 A HN 0.440 nan 8.150 nan 0.000 0.443 106 R N -1.165 119.331 120.500 -0.005 0.000 2.096 106 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 106 R C 2.245 178.663 176.300 0.196 0.000 1.127 106 R CA 1.689 57.844 56.100 0.092 0.000 0.968 106 R CB -0.506 29.916 30.300 0.203 0.000 0.861 106 R HN 0.774 nan 8.270 nan 0.000 0.440 107 H N 0.446 119.646 119.070 0.216 0.000 2.293 107 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 107 H C 2.025 177.396 175.328 0.071 0.000 1.082 107 H CA 2.326 58.609 56.048 0.391 0.000 1.308 107 H CB -0.065 29.989 29.762 0.487 0.000 1.375 107 H HN 0.231 nan 8.280 nan 0.000 0.495 108 I N 0.777 121.325 120.570 -0.037 0.000 2.202 108 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 108 I C 2.216 178.195 176.117 -0.229 0.000 1.091 108 I CA 1.282 62.457 61.300 -0.210 0.000 1.368 108 I CB -0.314 37.516 38.000 -0.284 0.000 1.058 108 I HN 0.183 nan 8.210 nan 0.000 0.410 109 D N 0.644 120.943 120.400 -0.168 0.000 2.104 109 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 109 D C 2.244 178.420 176.300 -0.206 0.000 0.994 109 D CA 1.794 55.702 54.000 -0.153 0.000 0.830 109 D CB -0.468 40.267 40.800 -0.108 0.000 0.959 109 D HN 0.269 nan 8.370 nan 0.000 0.452 110 T N 0.167 114.542 114.554 -0.299 0.000 2.770 110 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 110 T C 2.260 176.757 174.700 -0.338 0.000 1.039 110 T CA 0.695 62.550 62.100 -0.407 0.000 1.142 110 T CB -0.304 68.022 68.868 -0.903 0.000 0.868 110 T HN -0.042 nan 8.240 nan 0.000 0.435 111 V N 1.662 121.429 119.914 -0.244 0.000 2.307 111 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 111 V C 2.875 179.006 176.094 0.061 0.000 1.045 111 V CA 1.708 63.968 62.300 -0.067 0.000 1.024 111 V CB -1.166 30.652 31.823 -0.008 0.000 0.651 111 V HN 0.512 nan 8.190 nan 0.000 0.449 112 A N 0.024 122.758 122.820 -0.142 0.000 1.855 112 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 112 A C 2.436 180.045 177.584 0.042 0.000 1.191 112 A CA 1.950 53.945 52.037 -0.070 0.000 0.613 112 A CB -0.947 17.869 19.000 -0.307 0.000 0.829 112 A HN 0.536 nan 8.150 nan 0.000 0.442 113 A N -1.027 121.749 122.820 -0.074 0.000 1.883 113 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 113 A C 2.152 179.654 177.584 -0.136 0.000 1.186 113 A CA 1.897 53.883 52.037 -0.086 0.000 0.624 113 A CB -1.133 17.799 19.000 -0.113 0.000 0.822 113 A HN 0.767 nan 8.150 nan 0.000 0.444 114 H N -1.853 117.014 119.070 -0.338 0.000 2.353 114 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 114 H C 1.094 176.143 175.328 -0.466 0.000 1.103 114 H CA 1.990 57.688 56.048 -0.583 0.000 1.293 114 H CB -0.193 28.820 29.762 -1.249 0.000 1.372 114 H HN 0.464 nan 8.280 nan 0.000 0.501 115 F N 0.865 120.725 119.950 -0.150 0.000 2.732 115 F HA 0.324 4.850 4.527 -0.000 0.000 0.303 115 F C 1.332 177.122 175.800 -0.017 0.000 1.110 115 F CA 0.311 58.285 58.000 -0.044 0.000 1.355 115 F CB -0.176 38.977 39.000 0.255 0.000 1.081 115 F HN 0.113 nan 8.300 nan 0.000 0.565 116 A N -0.014 122.863 122.820 0.096 0.000 2.546 116 A HA 0.390 4.710 4.320 -0.000 0.000 0.243 116 A C 1.597 179.206 177.584 0.041 0.000 1.063 116 A CA 0.827 52.912 52.037 0.080 0.000 0.757 116 A CB -0.700 18.315 19.000 0.025 0.000 0.991 116 A HN 0.946 nan 8.150 nan 0.000 0.503 117 G N 1.403 110.237 108.800 0.057 0.000 2.176 117 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 117 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 117 G C 0.610 175.531 174.900 0.036 0.000 0.979 117 G CA 0.870 45.990 45.100 0.033 0.000 0.641 117 G HN 0.823 nan 8.290 nan 0.000 0.530 118 Q N -1.143 118.695 119.800 0.063 0.000 2.322 118 Q HA 0.431 4.771 4.340 -0.000 0.000 0.250 118 Q C 0.375 176.390 176.000 0.024 0.000 0.853 118 Q CA 0.528 56.371 55.803 0.067 0.000 0.951 118 Q CB 1.720 30.539 28.738 0.136 0.000 1.114 118 Q HN 0.398 nan 8.270 nan 0.000 0.523 119 V N 1.531 121.440 119.914 -0.008 0.000 2.495 119 V HA 0.156 4.276 4.120 -0.000 0.000 0.298 119 V C 0.570 176.605 176.094 -0.098 0.000 1.031 119 V CA -0.441 61.764 62.300 -0.158 0.000 0.871 119 V CB 1.895 33.456 31.823 -0.436 0.000 0.988 119 V HN 0.091 nan 8.190 nan 0.000 0.432 120 K N 2.567 122.921 120.400 -0.076 0.000 2.167 120 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 120 K C 0.551 177.194 176.600 0.072 0.000 1.052 120 K CA 1.192 57.490 56.287 0.020 0.000 0.956 120 K CB 0.313 32.842 32.500 0.049 0.000 0.735 120 K HN 0.866 nan 8.250 nan 0.000 0.451 121 S N -2.000 113.704 115.700 0.006 0.000 2.565 121 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 121 S C -1.772 172.748 174.600 -0.132 0.000 1.153 121 S CA -1.170 57.140 58.200 0.183 0.000 0.835 121 S CB 0.605 64.091 63.200 0.476 0.000 1.122 121 S HN 0.252 nan 8.310 nan 0.000 0.462 122 W N 0.502 121.867 121.300 0.108 0.000 2.915 122 W HA 0.452 5.112 4.660 -0.000 0.000 0.337 122 W C -1.174 175.340 176.519 -0.008 0.000 1.102 122 W CA -0.380 56.888 57.345 -0.128 0.000 1.224 122 W CB 1.553 30.966 29.460 -0.078 0.000 1.416 122 W HN 0.571 nan 8.180 nan 0.000 0.503 123 D N 2.629 123.082 120.400 0.088 0.000 2.367 123 D HA 0.052 4.692 4.640 -0.000 0.000 0.255 123 D C 1.075 177.440 176.300 0.108 0.000 1.300 123 D CA 0.312 54.413 54.000 0.169 0.000 0.959 123 D CB 1.136 41.998 40.800 0.103 0.000 1.064 123 D HN 0.089 nan 8.370 nan 0.000 0.509 124 V N 2.208 122.121 119.914 -0.002 0.000 2.283 124 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 124 V C 1.039 176.987 176.094 -0.243 0.000 1.039 124 V CA 0.980 63.100 62.300 -0.300 0.000 1.016 124 V CB 0.154 31.458 31.823 -0.865 0.000 0.650 124 V HN 0.276 nan 8.190 nan 0.000 0.449 125 V N 0.770 120.610 119.914 -0.122 0.000 2.588 125 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 125 V C -0.818 175.259 176.094 -0.028 0.000 1.042 125 V CA -0.751 61.593 62.300 0.072 0.000 0.877 125 V CB 1.793 33.802 31.823 0.309 0.000 0.996 125 V HN 0.428 nan 8.190 nan 0.000 0.425 126 N N 2.442 121.128 118.700 -0.022 0.000 2.372 126 N HA 0.394 5.133 4.740 -0.000 0.000 0.285 126 N C -0.193 175.393 175.510 0.127 0.000 1.008 126 N CA -0.389 52.535 53.050 -0.209 0.000 0.880 126 N CB 1.200 39.322 38.487 -0.609 0.000 1.239 126 N HN 0.769 nan 8.380 nan 0.000 0.484 127 E N 1.029 121.295 120.200 0.109 0.000 2.442 127 E HA -0.227 4.123 4.350 -0.000 0.000 0.256 127 E C -0.103 176.795 176.600 0.497 0.000 1.095 127 E CA 0.578 57.215 56.400 0.394 0.000 0.747 127 E CB -1.517 28.625 29.700 0.736 0.000 1.310 127 E HN 0.611 nan 8.360 nan 0.000 0.396 128 A N -0.010 123.149 122.820 0.566 0.000 2.167 128 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 128 A C 0.981 178.826 177.584 0.435 0.000 1.151 128 A CA 0.304 52.702 52.037 0.601 0.000 0.735 128 A CB 0.224 19.636 19.000 0.687 0.000 0.802 128 A HN 0.266 nan 8.150 nan 0.000 0.467 129 L N -0.313 121.080 121.223 0.283 0.000 2.326 129 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 129 L C 0.218 177.128 176.870 0.066 0.000 1.092 129 L CA -0.836 54.061 54.840 0.096 0.000 0.810 129 L CB 0.767 42.822 42.059 -0.005 0.000 1.153 129 L HN 0.391 nan 8.230 nan 0.000 0.439 130 F N 3.405 123.319 119.950 -0.060 0.000 2.602 130 F HA 0.070 4.597 4.527 -0.000 0.000 0.367 130 F C 0.227 175.985 175.800 -0.070 0.000 1.126 130 F CA 0.299 58.263 58.000 -0.059 0.000 1.321 130 F CB 0.374 39.332 39.000 -0.071 0.000 1.094 130 F HN 0.440 nan 8.300 nan 0.000 0.594 131 D N 3.377 123.105 120.400 -1.119 0.000 2.763 131 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 131 D C 0.315 176.092 176.300 -0.870 0.000 1.334 131 D CA 0.088 53.619 54.000 -0.782 0.000 0.950 131 D CB 1.928 42.520 40.800 -0.346 0.000 1.433 131 D HN 0.615 nan 8.370 nan 0.000 0.580 132 S N 2.117 117.445 115.700 -0.619 0.000 2.447 132 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 132 S C 1.722 176.248 174.600 -0.123 0.000 1.006 132 S CA 0.909 58.947 58.200 -0.270 0.000 0.957 132 S CB 0.022 63.227 63.200 0.007 0.000 0.773 132 S HN 0.425 nan 8.310 nan 0.000 0.507 133 A N 0.602 123.369 122.820 -0.090 0.000 2.238 133 A HA 0.243 4.563 4.320 -0.000 0.000 0.208 133 A C 0.993 178.602 177.584 0.042 0.000 1.177 133 A CA 0.818 52.848 52.037 -0.011 0.000 0.804 133 A CB -0.227 18.779 19.000 0.009 0.000 0.823 133 A HN 0.485 nan 8.150 nan 0.000 0.482 134 D N -0.906 119.504 120.400 0.016 0.000 3.220 134 D HA 0.164 4.804 4.640 -0.000 0.000 0.309 134 D C -1.175 175.135 176.300 0.016 0.000 1.276 134 D CA -0.242 53.814 54.000 0.093 0.000 0.736 134 D CB 0.075 41.046 40.800 0.286 0.000 1.304 134 D HN 0.055 nan 8.370 nan 0.000 0.582 135 D N 0.782 121.172 120.400 -0.016 0.000 2.739 135 D HA 0.250 4.890 4.640 -0.000 0.000 0.335 135 D C -1.595 174.740 176.300 0.059 0.000 1.216 135 D CA -1.586 52.426 54.000 0.020 0.000 0.808 135 D CB 1.192 42.029 40.800 0.061 0.000 1.121 135 D HN 0.058 nan 8.370 nan 0.000 0.499 136 P HA -0.034 nan 4.420 nan 0.000 0.225 136 P C 0.437 177.767 177.300 0.049 0.000 1.148 136 P CA 0.682 63.815 63.100 0.055 0.000 0.779 136 P CB 0.562 32.298 31.700 0.059 0.000 0.780 137 D N -0.623 119.807 120.400 0.050 0.000 2.333 137 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 137 D C 1.494 177.821 176.300 0.045 0.000 0.984 137 D CA 0.959 54.982 54.000 0.039 0.000 0.873 137 D CB -0.430 40.388 40.800 0.030 0.000 0.935 137 D HN 0.159 nan 8.370 nan 0.000 0.521 138 G N 1.750 110.591 108.800 0.069 0.000 2.221 138 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 138 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 138 G C 0.994 175.932 174.900 0.063 0.000 1.041 138 G CA 0.316 45.463 45.100 0.077 0.000 0.807 138 G HN 0.334 nan 8.290 nan 0.000 0.502 139 R N 0.086 120.626 120.500 0.067 0.000 2.276 139 R HA 0.401 4.741 4.340 -0.000 0.000 0.203 139 R C 1.804 178.094 176.300 -0.016 0.000 1.017 139 R CA 0.720 56.833 56.100 0.022 0.000 1.010 139 R CB -0.006 30.299 30.300 0.008 0.000 0.900 139 R HN 1.624 nan 8.270 nan 0.000 0.469 140 G N 0.494 109.313 108.800 0.030 0.000 2.828 140 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.463 140 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.463 140 G C -0.506 174.039 174.900 -0.592 0.000 1.394 140 G CA -0.320 44.637 45.100 -0.238 0.000 0.862 140 G HN 0.194 nan 8.290 nan 0.000 0.540 141 S N -0.422 114.558 115.700 -1.199 0.000 2.548 141 S HA 0.616 5.086 4.470 -0.000 0.000 0.277 141 S C 0.664 175.029 174.600 -0.391 0.000 1.315 141 S CA 0.715 58.341 58.200 -0.957 0.000 1.050 141 S CB 0.549 63.151 63.200 -0.997 0.000 0.918 141 S HN 2.142 nan 8.310 nan 0.000 0.497 142 A N 5.116 127.796 122.820 -0.235 0.000 2.511 142 A HA 0.503 4.823 4.320 -0.000 0.000 0.340 142 A C 0.409 178.037 177.584 0.073 0.000 1.396 142 A CA -0.748 51.239 52.037 -0.084 0.000 0.887 142 A CB -0.326 18.598 19.000 -0.127 0.000 1.145 142 A HN 0.981 nan 8.150 nan 0.000 0.497 143 N N 1.403 120.119 118.700 0.027 0.000 2.721 143 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 143 N C 1.019 176.508 175.510 -0.034 0.000 1.072 143 N CA 2.103 55.189 53.050 0.059 0.000 0.710 143 N CB -1.238 37.359 38.487 0.182 0.000 0.993 143 N HN 1.932 nan 8.380 nan 0.000 0.547 144 G N -2.146 106.587 108.800 -0.112 0.000 2.213 144 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.236 144 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.236 144 G C -0.144 174.619 174.900 -0.228 0.000 0.991 144 G CA 0.308 45.289 45.100 -0.198 0.000 0.629 144 G HN 0.445 nan 8.290 nan 0.000 0.517 145 Y N 0.863 121.170 120.300 0.011 0.000 2.334 145 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 145 Y C 1.059 176.928 175.900 -0.052 0.000 1.130 145 Y CA -0.755 57.355 58.100 0.015 0.000 1.163 145 Y CB 0.851 39.334 38.460 0.038 0.000 1.207 145 Y HN 0.186 nan 8.280 nan 0.000 0.471 146 R N 2.487 123.117 120.500 0.217 0.000 2.401 146 R HA 0.072 4.412 4.340 -0.000 0.000 0.299 146 R C -0.594 175.683 176.300 -0.039 0.000 1.064 146 R CA -0.115 56.067 56.100 0.136 0.000 1.000 146 R CB 0.405 30.776 30.300 0.119 0.000 0.973 146 R HN 0.769 nan 8.270 nan 0.000 0.438 147 Q N 2.933 122.659 119.800 -0.124 0.000 3.247 147 Q HA 0.071 4.411 4.340 -0.000 0.000 0.326 147 Q C 0.125 176.130 176.000 0.008 0.000 1.402 147 Q CA -0.311 55.385 55.803 -0.179 0.000 0.994 147 Q CB 0.625 29.260 28.738 -0.172 0.000 1.647 147 Q HN 0.674 nan 8.270 nan 0.000 0.523 148 S N -1.443 114.300 115.700 0.071 0.000 2.626 148 S HA 0.075 4.545 4.470 -0.000 0.000 0.257 148 S C 1.239 175.817 174.600 -0.037 0.000 1.288 148 S CA -0.616 57.613 58.200 0.048 0.000 0.980 148 S CB 1.056 64.366 63.200 0.183 0.000 0.975 148 S HN 0.283 nan 8.310 nan 0.000 0.577 149 V N 0.537 120.328 119.914 -0.204 0.000 2.392 149 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 149 V C 1.865 177.674 176.094 -0.475 0.000 1.059 149 V CA 1.917 63.991 62.300 -0.376 0.000 1.051 149 V CB -1.203 30.352 31.823 -0.446 0.000 0.658 149 V HN 0.785 nan 8.190 nan 0.000 0.455 150 F N -0.704 119.165 119.950 -0.134 0.000 2.102 150 F HA -0.118 4.409 4.527 0.000 0.000 0.298 150 F C 2.277 177.794 175.800 -0.471 0.000 1.105 150 F CA 2.152 59.943 58.000 -0.348 0.000 1.239 150 F CB -1.325 37.221 39.000 -0.757 0.000 0.991 150 F HN 0.264 nan 8.300 nan 0.000 0.474 151 Y N 1.156 121.260 120.300 -0.325 0.000 2.181 151 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 151 Y C 2.542 178.443 175.900 0.001 0.000 1.146 151 Y CA 1.575 59.670 58.100 -0.008 0.000 1.164 151 Y CB -0.314 38.221 38.460 0.125 0.000 0.982 151 Y HN -0.108 nan 8.280 nan 0.000 0.515 152 R N -0.528 120.035 120.500 0.104 0.000 2.066 152 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 152 R C 2.261 178.480 176.300 -0.134 0.000 1.131 152 R CA 1.477 57.585 56.100 0.013 0.000 0.955 152 R CB -0.330 29.939 30.300 -0.051 0.000 0.851 152 R HN 0.404 nan 8.270 nan 0.000 0.432 153 Q N -0.360 119.271 119.800 -0.281 0.000 2.167 153 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 153 Q C 1.697 177.547 176.000 -0.250 0.000 0.970 153 Q CA 1.299 56.852 55.803 -0.417 0.000 0.855 153 Q CB 0.048 28.163 28.738 -1.038 0.000 0.911 153 Q HN 0.299 nan 8.270 nan 0.000 0.438 154 F N -0.319 119.481 119.950 -0.250 0.000 2.743 154 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 154 F C 1.520 177.200 175.800 -0.200 0.000 1.131 154 F CA 0.731 58.629 58.000 -0.169 0.000 1.426 154 F CB 0.093 39.040 39.000 -0.089 0.000 1.116 154 F HN 0.173 nan 8.300 nan 0.000 0.583 155 G N 0.478 109.215 108.800 -0.105 0.000 2.198 155 G HA2 0.057 4.017 3.960 -0.000 0.000 0.260 155 G HA3 0.057 4.017 3.960 -0.000 0.000 0.260 155 G C 0.515 175.216 174.900 -0.332 0.000 1.025 155 G CA 0.204 45.204 45.100 -0.167 0.000 0.769 155 G HN 0.997 nan 8.290 nan 0.000 0.507 156 G N -1.928 106.434 108.800 -0.730 0.000 2.341 156 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 156 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 156 G C -2.183 172.259 174.900 -0.764 0.000 1.298 156 G CA 0.266 44.799 45.100 -0.945 0.000 0.868 156 G HN 0.354 nan 8.290 nan 0.000 0.540 157 P HA 0.120 nan 4.420 nan 0.000 0.245 157 P C 0.786 177.841 177.300 -0.409 0.000 1.212 157 P CA 0.684 63.476 63.100 -0.513 0.000 0.774 157 P CB 0.317 31.460 31.700 -0.929 0.000 0.999 158 E N -0.246 119.821 120.200 -0.222 0.000 2.333 158 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 158 E C 1.745 178.213 176.600 -0.220 0.000 1.007 158 E CA 0.997 57.325 56.400 -0.120 0.000 0.845 158 E CB -1.237 28.493 29.700 0.050 0.000 0.766 158 E HN 0.557 nan 8.360 nan 0.000 0.507 159 Y N -0.884 119.071 120.300 -0.575 0.000 2.333 159 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 159 Y C 1.742 177.493 175.900 -0.249 0.000 1.144 159 Y CA 0.735 58.211 58.100 -1.040 0.000 1.228 159 Y CB -0.510 37.181 38.460 -1.281 0.000 0.985 159 Y HN -0.021 nan 8.280 nan 0.000 0.542 160 I N 1.094 121.205 120.570 -0.765 0.000 2.202 160 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 160 I C 1.726 177.878 176.117 0.059 0.000 1.091 160 I CA 1.744 62.837 61.300 -0.346 0.000 1.368 160 I CB -0.508 37.273 38.000 -0.365 0.000 1.058 160 I HN 0.177 nan 8.210 nan 0.000 0.410 161 D N 0.761 121.148 120.400 -0.022 0.000 2.104 161 D HA -0.260 4.380 4.640 -0.000 0.000 0.194 161 D C 2.029 178.414 176.300 0.142 0.000 0.994 161 D CA 1.405 55.444 54.000 0.066 0.000 0.830 161 D CB -0.230 40.577 40.800 0.011 0.000 0.959 161 D HN 0.399 nan 8.370 nan 0.000 0.452 162 E N 0.216 120.492 120.200 0.126 0.000 2.077 162 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 162 E C 2.014 178.749 176.600 0.224 0.000 0.989 162 E CA 0.988 57.518 56.400 0.216 0.000 0.800 162 E CB -0.065 29.832 29.700 0.329 0.000 0.746 162 E HN 0.234 nan 8.360 nan 0.000 0.452 163 A N 0.369 123.318 122.820 0.216 0.000 1.883 163 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 163 A C 1.920 179.458 177.584 -0.077 0.000 1.186 163 A CA 1.370 53.423 52.037 0.028 0.000 0.624 163 A CB -0.938 18.050 19.000 -0.021 0.000 0.822 163 A HN 0.361 nan 8.150 nan 0.000 0.444 164 F N -0.226 119.737 119.950 0.021 0.000 2.102 164 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 164 F C 2.632 178.438 175.800 0.009 0.000 1.105 164 F CA 1.852 59.860 58.000 0.013 0.000 1.239 164 F CB -0.289 38.721 39.000 0.016 0.000 0.991 164 F HN 0.092 nan 8.300 nan 0.000 0.474 165 R N -0.148 120.471 120.500 0.199 0.000 2.096 165 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 165 R C 2.267 178.610 176.300 0.073 0.000 1.127 165 R CA 1.207 57.380 56.100 0.122 0.000 0.968 165 R CB -0.287 30.078 30.300 0.110 0.000 0.861 165 R HN 0.283 nan 8.270 nan 0.000 0.440 166 R N 0.032 120.563 120.500 0.051 0.000 2.090 166 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 166 R C 2.309 178.578 176.300 -0.053 0.000 1.110 166 R CA 1.061 57.163 56.100 0.003 0.000 0.973 166 R CB -0.237 30.059 30.300 -0.006 0.000 0.869 166 R HN 0.169 nan 8.270 nan 0.000 0.440 167 A N 1.570 124.334 122.820 -0.094 0.000 1.877 167 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 167 A C 2.166 179.727 177.584 -0.039 0.000 1.186 167 A CA 1.585 53.538 52.037 -0.140 0.000 0.620 167 A CB -0.395 18.464 19.000 -0.235 0.000 0.822 167 A HN 0.127 nan 8.150 nan 0.000 0.443 168 R N 0.253 120.766 120.500 0.022 0.000 2.091 168 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 168 R C 2.102 178.422 176.300 0.033 0.000 1.136 168 R CA 2.126 58.258 56.100 0.054 0.000 0.959 168 R CB -0.853 29.495 30.300 0.080 0.000 0.856 168 R HN 0.387 nan 8.270 nan 0.000 0.437 169 A N -0.029 122.804 122.820 0.021 0.000 1.930 169 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 169 A C 2.331 179.914 177.584 -0.001 0.000 1.175 169 A CA 1.572 53.617 52.037 0.013 0.000 0.627 169 A CB -0.890 18.118 19.000 0.014 0.000 0.815 169 A HN 0.499 nan 8.150 nan 0.000 0.443 170 A N -1.337 121.471 122.820 -0.020 0.000 1.968 170 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 170 A C 0.857 178.432 177.584 -0.014 0.000 1.169 170 A CA 1.552 53.568 52.037 -0.035 0.000 0.638 170 A CB -0.022 18.933 19.000 -0.075 0.000 0.812 170 A HN 0.395 nan 8.150 nan 0.000 0.446 171 D N -2.281 118.126 120.400 0.012 0.000 2.381 171 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 171 D C -2.577 173.763 176.300 0.068 0.000 1.297 171 D CA -1.524 52.507 54.000 0.051 0.000 0.931 171 D CB 1.057 41.920 40.800 0.105 0.000 1.334 171 D HN -0.086 nan 8.370 nan 0.000 0.535 172 P HA -0.054 nan 4.420 nan 0.000 0.231 172 P C 1.220 178.560 177.300 0.068 0.000 1.158 172 P CA 1.035 64.168 63.100 0.056 0.000 0.763 172 P CB 0.197 31.921 31.700 0.039 0.000 0.805 173 T N -4.332 110.267 114.554 0.076 0.000 3.067 173 T HA 0.283 4.633 4.350 -0.000 0.000 0.257 173 T C 0.947 175.712 174.700 0.108 0.000 1.105 173 T CA -0.054 62.093 62.100 0.079 0.000 1.104 173 T CB -0.467 68.441 68.868 0.066 0.000 0.925 173 T HN -0.005 nan 8.240 nan 0.000 0.498 174 A N 1.252 124.160 122.820 0.147 0.000 2.388 174 A HA 0.446 4.766 4.320 -0.000 0.000 0.257 174 A C 0.099 177.800 177.584 0.194 0.000 1.095 174 A CA -0.558 51.599 52.037 0.200 0.000 0.791 174 A CB 0.125 19.327 19.000 0.337 0.000 1.029 174 A HN 0.555 nan 8.150 nan 0.000 0.489 175 E N 1.799 122.128 120.200 0.214 0.000 2.152 175 E HA 0.396 4.746 4.350 -0.000 0.000 0.285 175 E C -1.122 175.632 176.600 0.257 0.000 1.043 175 E CA -0.164 56.355 56.400 0.198 0.000 0.839 175 E CB 0.348 30.203 29.700 0.258 0.000 1.069 175 E HN 0.581 nan 8.360 nan 0.000 0.399 176 L N 5.577 126.884 121.223 0.141 0.000 2.272 176 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 176 L C -0.839 176.142 176.870 0.186 0.000 1.032 176 L CA -0.704 54.291 54.840 0.259 0.000 0.810 176 L CB 0.381 42.644 42.059 0.340 0.000 1.205 176 L HN 0.559 nan 8.230 nan 0.000 0.422 177 Y N 1.687 122.232 120.300 0.408 0.000 2.446 177 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 177 Y C -0.306 175.878 175.900 0.473 0.000 1.055 177 Y CA -0.527 57.809 58.100 0.393 0.000 1.101 177 Y CB 1.817 40.453 38.460 0.293 0.000 1.221 177 Y HN 0.353 nan 8.280 nan 0.000 0.460 178 Y N 3.254 123.868 120.300 0.523 0.000 2.326 178 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 178 Y C -0.760 175.281 175.900 0.234 0.000 1.023 178 Y CA -0.737 57.601 58.100 0.397 0.000 1.143 178 Y CB 0.573 39.190 38.460 0.262 0.000 1.183 178 Y HN 0.697 nan 8.280 nan 0.000 0.485 179 N N 3.997 122.246 118.700 -0.751 0.000 2.272 179 N HA 0.448 5.188 4.740 -0.000 0.000 0.305 179 N C -1.981 173.171 175.510 -0.596 0.000 1.103 179 N CA -0.363 52.404 53.050 -0.472 0.000 0.791 179 N CB 1.451 39.804 38.487 -0.224 0.000 1.356 179 N HN 0.773 nan 8.380 nan 0.000 0.486 180 D N 0.012 120.230 120.400 -0.302 0.000 2.710 180 D HA 0.317 4.957 4.640 -0.000 0.000 0.276 180 D C -1.473 174.825 176.300 -0.003 0.000 1.267 180 D CA -0.323 53.600 54.000 -0.129 0.000 0.772 180 D CB 0.966 41.708 40.800 -0.098 0.000 1.299 180 D HN 0.317 nan 8.370 nan 0.000 0.421 181 F N 0.154 120.101 119.950 -0.005 0.000 2.575 181 F HA 0.568 5.095 4.527 -0.000 0.000 0.330 181 F C 1.014 176.862 175.800 0.081 0.000 1.056 181 F CA -0.718 57.318 58.000 0.060 0.000 0.964 181 F CB 0.630 39.720 39.000 0.150 0.000 1.258 181 F HN 0.251 nan 8.300 nan 0.000 0.484 182 N N -1.119 117.708 118.700 0.211 0.000 2.900 182 N HA -0.225 4.515 4.740 -0.000 0.000 0.240 182 N C 0.984 176.524 175.510 0.049 0.000 0.953 182 N CA 1.692 54.813 53.050 0.118 0.000 0.950 182 N CB -1.746 36.772 38.487 0.051 0.000 1.102 182 N HN 0.985 nan 8.380 nan 0.000 0.593 183 T N -1.501 113.077 114.554 0.041 0.000 3.113 183 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 183 T C 1.382 176.254 174.700 0.287 0.000 1.143 183 T CA 1.140 63.285 62.100 0.075 0.000 1.090 183 T CB 0.067 68.869 68.868 -0.109 0.000 0.922 183 T HN 0.453 nan 8.240 nan 0.000 0.521 184 E N 1.825 122.201 120.200 0.294 0.000 2.478 184 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 184 E C 1.163 177.792 176.600 0.049 0.000 1.045 184 E CA 0.385 56.900 56.400 0.192 0.000 0.868 184 E CB -0.212 29.561 29.700 0.123 0.000 0.885 184 E HN 0.662 nan 8.360 nan 0.000 0.505 185 E N 0.894 121.123 120.200 0.049 0.000 2.481 185 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 185 E C 0.096 176.700 176.600 0.006 0.000 1.047 185 E CA 0.181 56.572 56.400 -0.015 0.000 0.867 185 E CB -0.235 29.499 29.700 0.057 0.000 0.858 185 E HN 0.136 nan 8.360 nan 0.000 0.513 186 N N -0.100 118.623 118.700 0.038 0.000 2.747 186 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 186 N C -0.248 175.283 175.510 0.036 0.000 1.107 186 N CA 0.827 53.899 53.050 0.035 0.000 0.707 186 N CB -1.071 37.423 38.487 0.011 0.000 1.054 186 N HN 0.331 nan 8.380 nan 0.000 0.555 187 G N -1.339 107.487 108.800 0.043 0.000 3.099 187 G HA2 0.662 4.622 3.960 -0.000 0.000 0.151 187 G HA3 0.662 4.622 3.960 -0.000 0.000 0.151 187 G C 1.048 175.966 174.900 0.030 0.000 1.265 187 G CA 0.190 45.315 45.100 0.042 0.000 0.981 187 G HN 0.421 nan 8.290 nan 0.000 0.601 188 A N -0.518 122.319 122.820 0.029 0.000 1.933 188 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 188 A C 2.165 179.752 177.584 0.004 0.000 1.175 188 A CA 2.259 54.307 52.037 0.020 0.000 0.628 188 A CB -0.477 18.543 19.000 0.033 0.000 0.814 188 A HN 0.512 nan 8.150 nan 0.000 0.444 189 K N -0.947 119.452 120.400 -0.000 0.000 2.097 189 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 189 K C 2.013 178.593 176.600 -0.033 0.000 1.050 189 K CA 1.648 57.915 56.287 -0.034 0.000 0.938 189 K CB -0.241 32.216 32.500 -0.072 0.000 0.718 189 K HN 0.487 nan 8.250 nan 0.000 0.442 190 T N 0.335 114.891 114.554 0.002 0.000 2.684 190 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 190 T C 1.748 176.449 174.700 0.002 0.000 1.036 190 T CA 1.940 64.054 62.100 0.024 0.000 1.148 190 T CB -0.454 68.452 68.868 0.063 0.000 0.863 190 T HN 0.325 nan 8.240 nan 0.000 0.436 191 T N 2.037 116.588 114.554 -0.004 0.000 2.720 191 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 191 T C 2.389 177.060 174.700 -0.049 0.000 1.037 191 T CA 1.249 63.339 62.100 -0.017 0.000 1.144 191 T CB -0.575 68.287 68.868 -0.011 0.000 0.864 191 T HN 0.455 nan 8.240 nan 0.000 0.444 192 A N 1.073 123.851 122.820 -0.070 0.000 1.933 192 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 192 A C 2.232 179.717 177.584 -0.165 0.000 1.175 192 A CA 1.182 53.138 52.037 -0.136 0.000 0.628 192 A CB -0.721 18.188 19.000 -0.152 0.000 0.814 192 A HN 0.419 nan 8.150 nan 0.000 0.444 193 L N -0.089 121.064 121.223 -0.116 0.000 2.046 193 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 193 L C 2.350 179.157 176.870 -0.104 0.000 1.077 193 L CA 1.889 56.658 54.840 -0.118 0.000 0.747 193 L CB -0.557 41.457 42.059 -0.075 0.000 0.896 193 L HN 0.139 nan 8.230 nan 0.000 0.432 194 V N 0.389 120.268 119.914 -0.058 0.000 2.287 194 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 194 V C 2.248 178.305 176.094 -0.061 0.000 1.053 194 V CA 2.424 64.699 62.300 -0.040 0.000 1.027 194 V CB -0.981 30.833 31.823 -0.015 0.000 0.646 194 V HN 0.592 nan 8.190 nan 0.000 0.447 195 N N -0.128 118.528 118.700 -0.073 0.000 2.166 195 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 195 N C 1.894 177.363 175.510 -0.069 0.000 1.019 195 N CA 1.238 54.249 53.050 -0.065 0.000 0.856 195 N CB -0.160 38.285 38.487 -0.070 0.000 0.993 195 N HN 0.450 nan 8.380 nan 0.000 0.426 196 L N 0.943 122.089 121.223 -0.129 0.000 2.017 196 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 196 L C 1.932 178.712 176.870 -0.150 0.000 1.073 196 L CA 1.105 55.871 54.840 -0.122 0.000 0.745 196 L CB -0.164 41.732 42.059 -0.272 0.000 0.894 196 L HN -0.016 nan 8.230 nan 0.000 0.432 197 V N -0.204 119.607 119.914 -0.171 0.000 2.358 197 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 197 V C 2.489 178.517 176.094 -0.110 0.000 1.047 197 V CA 1.891 64.097 62.300 -0.156 0.000 1.035 197 V CB -0.599 31.158 31.823 -0.109 0.000 0.658 197 V HN 0.529 nan 8.190 nan 0.000 0.452 198 Q N 0.602 120.357 119.800 -0.076 0.000 2.124 198 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 198 Q C 2.314 178.283 176.000 -0.052 0.000 0.977 198 Q CA 2.026 57.796 55.803 -0.054 0.000 0.850 198 Q CB -0.438 28.277 28.738 -0.037 0.000 0.901 198 Q HN 0.577 nan 8.270 nan 0.000 0.429 199 R N -0.518 119.955 120.500 -0.045 0.000 2.083 199 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 199 R C 2.150 178.412 176.300 -0.063 0.000 1.137 199 R CA 1.597 57.678 56.100 -0.032 0.000 0.951 199 R CB -0.380 29.925 30.300 0.007 0.000 0.851 199 R HN 0.375 nan 8.270 nan 0.000 0.434 200 L N 0.687 121.847 121.223 -0.104 0.000 2.046 200 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 200 L C 2.530 179.325 176.870 -0.124 0.000 1.077 200 L CA 1.234 55.986 54.840 -0.147 0.000 0.747 200 L CB -0.499 41.406 42.059 -0.257 0.000 0.896 200 L HN 0.286 nan 8.230 nan 0.000 0.432 201 L N -0.330 120.827 121.223 -0.110 0.000 2.046 201 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 201 L C 2.366 179.201 176.870 -0.057 0.000 1.077 201 L CA 1.042 55.833 54.840 -0.083 0.000 0.747 201 L CB -0.687 41.330 42.059 -0.070 0.000 0.896 201 L HN 0.347 nan 8.230 nan 0.000 0.432 202 N N 0.253 118.924 118.700 -0.048 0.000 2.166 202 N HA -0.152 4.587 4.740 -0.000 0.000 0.186 202 N C 1.424 176.916 175.510 -0.030 0.000 1.019 202 N CA 1.079 54.109 53.050 -0.033 0.000 0.856 202 N CB -0.441 38.030 38.487 -0.025 0.000 0.993 202 N HN 0.301 nan 8.380 nan 0.000 0.426 203 N N -0.005 118.673 118.700 -0.037 0.000 2.461 203 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 203 N C 0.742 176.235 175.510 -0.028 0.000 1.134 203 N CA 0.662 53.694 53.050 -0.030 0.000 0.878 203 N CB 0.019 38.486 38.487 -0.034 0.000 0.972 203 N HN 0.303 nan 8.380 nan 0.000 0.456 204 G N -0.044 108.734 108.800 -0.036 0.000 2.176 204 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 204 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 204 G C -0.077 174.803 174.900 -0.033 0.000 1.024 204 G CA 0.190 45.271 45.100 -0.030 0.000 0.755 204 G HN 0.188 nan 8.290 nan 0.000 0.507 205 V N 1.757 121.634 119.914 -0.062 0.000 2.614 205 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 205 V C -0.863 175.177 176.094 -0.089 0.000 1.049 205 V CA -0.731 61.529 62.300 -0.067 0.000 1.038 205 V CB 1.415 33.159 31.823 -0.131 0.000 0.980 205 V HN 0.263 nan 8.190 nan 0.000 0.481 206 P HA 0.219 nan 4.420 nan 0.000 0.230 206 P C -0.373 176.933 177.300 0.010 0.000 1.791 206 P CA 0.211 63.318 63.100 0.012 0.000 1.020 206 P CB 0.058 31.804 31.700 0.078 0.000 1.977 207 I N 1.150 121.600 120.570 -0.199 0.000 2.331 207 I HA 0.185 4.354 4.170 -0.000 0.000 0.292 207 I C 0.442 176.478 176.117 -0.135 0.000 0.998 207 I CA -0.393 60.735 61.300 -0.287 0.000 1.267 207 I CB 1.325 38.932 38.000 -0.656 0.000 1.386 207 I HN -0.079 nan 8.210 nan 0.000 0.476 208 D N 5.709 126.046 120.400 -0.105 0.000 2.355 208 D HA 0.256 4.896 4.640 -0.000 0.000 0.206 208 D C 0.516 176.653 176.300 -0.271 0.000 1.010 208 D CA 0.436 54.340 54.000 -0.159 0.000 0.875 208 D CB 1.034 41.751 40.800 -0.138 0.000 0.966 208 D HN 0.696 nan 8.370 nan 0.000 0.512 209 G N -0.435 108.124 108.800 -0.402 0.000 2.559 209 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 209 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 209 G C -1.837 173.072 174.900 0.014 0.000 1.424 209 G CA -0.473 44.443 45.100 -0.307 0.000 0.786 209 G HN -0.079 nan 8.290 nan 0.000 0.485 210 V N -0.003 120.095 119.914 0.306 0.000 2.540 210 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 210 V C 0.698 177.042 176.094 0.417 0.000 1.035 210 V CA -0.098 62.410 62.300 0.348 0.000 0.873 210 V CB 1.693 33.638 31.823 0.202 0.000 0.992 210 V HN 1.205 nan 8.190 nan 0.000 0.428 211 G N 3.111 112.067 108.800 0.259 0.000 2.343 211 G HA2 0.635 4.595 3.960 -0.000 0.000 0.319 211 G HA3 0.635 4.595 3.960 -0.000 0.000 0.319 211 G C -1.212 173.648 174.900 -0.067 0.000 1.126 211 G CA -0.249 44.904 45.100 0.088 0.000 0.889 211 G HN 0.407 nan 8.290 nan 0.000 0.457 212 F N 1.052 120.991 119.950 -0.018 0.000 2.388 212 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 212 F C 1.661 177.389 175.800 -0.120 0.000 1.122 212 F CA -0.562 57.419 58.000 -0.032 0.000 1.056 212 F CB 2.195 41.192 39.000 -0.005 0.000 1.155 212 F HN 0.552 nan 8.300 nan 0.000 0.461 213 Q N 2.861 122.647 119.800 -0.023 0.000 2.096 213 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 213 Q C 0.491 176.301 176.000 -0.316 0.000 0.982 213 Q CA 1.160 56.820 55.803 -0.239 0.000 0.850 213 Q CB -0.034 28.580 28.738 -0.206 0.000 0.901 213 Q HN 0.593 nan 8.270 nan 0.000 0.422 214 M N 0.247 119.791 119.600 -0.094 0.000 2.353 214 M HA -0.162 4.318 4.480 -0.000 0.000 0.202 214 M C -1.272 174.949 176.300 -0.132 0.000 0.434 214 M CA 0.753 56.011 55.300 -0.070 0.000 0.477 214 M CB -2.343 30.210 32.600 -0.078 0.000 1.592 214 M HN 0.296 nan 8.290 nan 0.000 0.895 215 H N 0.581 119.718 119.070 0.112 0.000 3.118 215 H HA 0.530 5.086 4.556 0.000 0.000 0.266 215 H C 0.637 176.026 175.328 0.102 0.000 1.465 215 H CA 0.022 56.151 56.048 0.136 0.000 1.460 215 H CB 0.020 29.920 29.762 0.230 0.000 1.661 215 H HN 0.462 nan 8.280 nan 0.000 0.516 216 V N 0.830 120.819 119.914 0.125 0.000 3.096 216 V HA 0.589 4.709 4.120 -0.000 0.000 0.319 216 V C 0.346 176.484 176.094 0.072 0.000 1.103 216 V CA -1.159 61.191 62.300 0.082 0.000 1.016 216 V CB 2.342 34.163 31.823 -0.004 0.000 1.090 216 V HN 0.371 nan 8.190 nan 0.000 0.449 217 M N 1.110 120.773 119.600 0.106 0.000 2.613 217 M HA 0.481 4.961 4.480 -0.000 0.000 0.301 217 M C 0.979 177.329 176.300 0.084 0.000 1.205 217 M CA -0.788 54.578 55.300 0.111 0.000 0.950 217 M CB 1.131 33.839 32.600 0.180 0.000 1.585 217 M HN 0.742 nan 8.290 nan 0.000 0.490 218 N N 1.293 120.052 118.700 0.098 0.000 2.104 218 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 218 N C 0.779 176.336 175.510 0.079 0.000 1.024 218 N CA 1.594 54.694 53.050 0.082 0.000 0.853 218 N CB -0.105 38.450 38.487 0.113 0.000 1.008 218 N HN 0.669 nan 8.380 nan 0.000 0.424 219 D N -2.850 117.620 120.400 0.116 0.000 2.398 219 D HA -0.026 4.614 4.640 -0.000 0.000 0.210 219 D C -0.373 176.038 176.300 0.185 0.000 1.094 219 D CA -0.210 53.865 54.000 0.126 0.000 0.839 219 D CB -0.023 40.855 40.800 0.130 0.000 0.963 219 D HN 0.237 nan 8.370 nan 0.000 0.506 220 Y N 0.503 120.833 120.300 0.050 0.000 2.480 220 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 220 Y C -2.899 173.034 175.900 0.054 0.000 1.127 220 Y CA -1.602 56.531 58.100 0.055 0.000 1.037 220 Y CB 2.151 40.656 38.460 0.076 0.000 1.320 220 Y HN -0.284 nan 8.280 nan 0.000 0.446 221 P HA 0.184 nan 4.420 nan 0.000 0.277 221 P C -0.703 176.376 177.300 -0.368 0.000 1.271 221 P CA -0.304 62.185 63.100 -1.017 0.000 0.795 221 P CB 0.769 32.013 31.700 -0.759 0.000 1.101 222 S N -0.111 115.436 115.700 -0.255 0.000 2.573 222 S HA 0.018 4.488 4.470 -0.000 0.000 0.277 222 S C 1.272 175.813 174.600 -0.099 0.000 1.346 222 S CA -0.364 57.773 58.200 -0.106 0.000 1.034 222 S CB -0.260 62.910 63.200 -0.051 0.000 0.879 222 S HN 0.354 nan 8.310 nan 0.000 0.528 223 I N 2.474 123.007 120.570 -0.062 0.000 2.361 223 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 223 I C 2.365 178.450 176.117 -0.054 0.000 1.133 223 I CA 1.621 62.887 61.300 -0.056 0.000 1.413 223 I CB -1.249 36.729 38.000 -0.036 0.000 1.073 223 I HN 0.896 nan 8.210 nan 0.000 0.424 224 A N 0.274 123.068 122.820 -0.043 0.000 1.902 224 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 224 A C 2.142 179.699 177.584 -0.045 0.000 1.181 224 A CA 1.943 53.958 52.037 -0.037 0.000 0.623 224 A CB -0.818 18.168 19.000 -0.023 0.000 0.818 224 A HN 0.523 nan 8.150 nan 0.000 0.443 225 N N 0.006 118.672 118.700 -0.056 0.000 2.188 225 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 225 N C 1.674 177.144 175.510 -0.067 0.000 1.018 225 N CA 1.350 54.366 53.050 -0.057 0.000 0.858 225 N CB -0.381 38.061 38.487 -0.075 0.000 0.989 225 N HN 0.569 nan 8.380 nan 0.000 0.426 226 I N 0.817 121.333 120.570 -0.091 0.000 2.179 226 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 226 I C 2.636 178.674 176.117 -0.131 0.000 1.088 226 I CA 0.933 62.166 61.300 -0.110 0.000 1.357 226 I CB -0.166 37.766 38.000 -0.113 0.000 1.051 226 I HN 0.083 nan 8.210 nan 0.000 0.409 227 R N 0.673 121.114 120.500 -0.099 0.000 2.073 227 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 227 R C 2.383 178.630 176.300 -0.088 0.000 1.134 227 R CA 1.724 57.766 56.100 -0.096 0.000 0.952 227 R CB -0.152 30.109 30.300 -0.065 0.000 0.850 227 R HN 0.407 nan 8.270 nan 0.000 0.433 228 Q N -0.642 119.122 119.800 -0.060 0.000 2.135 228 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 228 Q C 2.090 178.075 176.000 -0.025 0.000 0.981 228 Q CA 1.630 57.410 55.803 -0.037 0.000 0.856 228 Q CB -0.103 28.623 28.738 -0.021 0.000 0.902 228 Q HN 0.424 nan 8.270 nan 0.000 0.425 229 A N 0.695 123.500 122.820 -0.025 0.000 1.902 229 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 229 A C 2.041 179.643 177.584 0.030 0.000 1.181 229 A CA 1.428 53.492 52.037 0.045 0.000 0.623 229 A CB -0.469 18.594 19.000 0.106 0.000 0.818 229 A HN 0.296 nan 8.150 nan 0.000 0.443 230 M N -1.373 118.111 119.600 -0.193 0.000 2.132 230 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 230 M C 2.506 178.763 176.300 -0.073 0.000 1.065 230 M CA 1.759 56.903 55.300 -0.261 0.000 1.122 230 M CB -0.370 31.986 32.600 -0.406 0.000 1.365 230 M HN 0.577 nan 8.290 nan 0.000 0.411 231 Q N 0.789 120.547 119.800 -0.070 0.000 2.124 231 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 231 Q C 1.782 177.778 176.000 -0.007 0.000 0.977 231 Q CA 1.500 57.277 55.803 -0.044 0.000 0.850 231 Q CB 0.121 28.831 28.738 -0.047 0.000 0.901 231 Q HN 0.452 nan 8.270 nan 0.000 0.429 232 K N -0.125 120.287 120.400 0.019 0.000 2.097 232 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 232 K C 1.947 178.577 176.600 0.050 0.000 1.049 232 K CA 0.979 57.286 56.287 0.033 0.000 0.933 232 K CB 0.081 32.609 32.500 0.045 0.000 0.717 232 K HN 0.230 nan 8.250 nan 0.000 0.442 233 I N 0.573 121.200 120.570 0.096 0.000 2.333 233 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 233 I C 2.261 178.416 176.117 0.063 0.000 1.106 233 I CA 1.007 62.373 61.300 0.110 0.000 1.411 233 I CB -0.941 37.201 38.000 0.237 0.000 1.082 233 I HN -0.100 nan 8.210 nan 0.000 0.420 234 V N 1.799 121.738 119.914 0.042 0.000 2.324 234 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 234 V C 2.779 178.871 176.094 -0.004 0.000 1.060 234 V CA 1.917 64.219 62.300 0.004 0.000 1.042 234 V CB -1.155 30.647 31.823 -0.034 0.000 0.650 234 V HN 0.476 nan 8.190 nan 0.000 0.450 235 A N -0.587 122.232 122.820 -0.002 0.000 2.121 235 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 235 A C 2.079 179.660 177.584 -0.006 0.000 1.154 235 A CA 1.196 53.230 52.037 -0.006 0.000 0.679 235 A CB -0.497 18.500 19.000 -0.005 0.000 0.795 235 A HN 0.570 nan 8.150 nan 0.000 0.458 236 L N -1.042 120.180 121.223 -0.002 0.000 2.376 236 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 236 L C 1.087 177.948 176.870 -0.015 0.000 1.133 236 L CA 0.759 55.593 54.840 -0.009 0.000 0.816 236 L CB -0.174 41.879 42.059 -0.010 0.000 0.933 236 L HN 0.423 nan 8.230 nan 0.000 0.449 237 S N -1.476 114.216 115.700 -0.014 0.000 2.547 237 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 237 S C -2.257 172.334 174.600 -0.016 0.000 1.150 237 S CA -0.927 57.263 58.200 -0.018 0.000 0.850 237 S CB 1.809 64.996 63.200 -0.022 0.000 1.118 237 S HN -0.185 nan 8.310 nan 0.000 0.461 238 P HA 0.147 nan 4.420 nan 0.000 0.245 238 P C 0.816 178.108 177.300 -0.014 0.000 1.206 238 P CA 0.777 63.868 63.100 -0.014 0.000 0.781 238 P CB -0.010 31.683 31.700 -0.012 0.000 0.994 239 T N -4.708 109.838 114.554 -0.014 0.000 2.992 239 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 239 T C 0.502 175.195 174.700 -0.011 0.000 0.938 239 T CA -0.272 61.822 62.100 -0.011 0.000 0.895 239 T CB -0.765 68.097 68.868 -0.010 0.000 1.221 239 T HN -0.100 nan 8.240 nan 0.000 0.512 240 L N 3.172 124.386 121.223 -0.016 0.000 2.578 240 L HA 0.253 4.593 4.340 -0.000 0.000 0.279 240 L C 0.167 177.043 176.870 0.011 0.000 1.227 240 L CA 0.401 55.232 54.840 -0.015 0.000 0.900 240 L CB 0.076 42.128 42.059 -0.012 0.000 1.144 240 L HN 0.139 nan 8.230 nan 0.000 0.496 241 K N 5.387 125.800 120.400 0.022 0.000 2.098 241 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 241 K C -0.784 175.932 176.600 0.194 0.000 0.999 241 K CA -0.831 55.513 56.287 0.094 0.000 0.924 241 K CB 1.153 33.743 32.500 0.150 0.000 1.028 241 K HN 0.452 nan 8.250 nan 0.000 0.466 242 I N 1.956 122.651 120.570 0.208 0.000 2.465 242 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 242 I C -0.331 176.009 176.117 0.371 0.000 1.014 242 I CA -0.620 60.863 61.300 0.305 0.000 1.093 242 I CB 1.484 39.589 38.000 0.175 0.000 1.267 242 I HN 0.559 nan 8.210 nan 0.000 0.431 243 K N 6.308 126.909 120.400 0.335 0.000 2.443 243 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 243 K C -1.334 175.284 176.600 0.030 0.000 0.933 243 K CA -0.568 55.761 56.287 0.070 0.000 0.792 243 K CB 2.161 34.455 32.500 -0.345 0.000 1.185 243 K HN 0.518 nan 8.250 nan 0.000 0.425 244 I N 4.480 124.969 120.570 -0.135 0.000 2.312 244 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 244 I C 1.257 177.266 176.117 -0.180 0.000 1.031 244 I CA -0.175 61.040 61.300 -0.141 0.000 1.293 244 I CB 1.545 39.392 38.000 -0.256 0.000 1.403 244 I HN 0.842 nan 8.210 nan 0.000 0.484 245 T N 0.931 115.377 114.554 -0.180 0.000 3.040 245 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 245 T C 0.773 175.369 174.700 -0.173 0.000 1.064 245 T CA 0.235 62.195 62.100 -0.234 0.000 1.110 245 T CB 0.127 68.827 68.868 -0.280 0.000 0.921 245 T HN 0.605 nan 8.240 nan 0.000 0.480 246 E N 0.919 120.965 120.200 -0.256 0.000 3.918 246 E HA 0.305 4.655 4.350 -0.000 0.000 0.183 246 E C -1.087 175.367 176.600 -0.243 0.000 1.021 246 E CA -0.478 55.737 56.400 -0.308 0.000 1.431 246 E CB 0.649 29.730 29.700 -1.033 0.000 1.140 246 E HN 0.204 nan 8.360 nan 0.000 0.435 247 L N 2.912 124.108 121.223 -0.045 0.000 2.499 247 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 247 L C -0.547 176.444 176.870 0.200 0.000 1.195 247 L CA 0.748 55.593 54.840 0.007 0.000 0.882 247 L CB 0.095 42.185 42.059 0.053 0.000 1.133 247 L HN 0.169 nan 8.230 nan 0.000 0.483 248 D N 3.031 123.537 120.400 0.177 0.000 2.622 248 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 248 D C -1.483 174.871 176.300 0.090 0.000 1.246 248 D CA -0.577 53.588 54.000 0.276 0.000 0.795 248 D CB 1.527 42.597 40.800 0.450 0.000 1.369 248 D HN 0.220 nan 8.370 nan 0.000 0.425 249 V N 0.540 120.504 119.914 0.084 0.000 2.462 249 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 249 V C -0.271 175.882 176.094 0.099 0.000 1.020 249 V CA -0.794 61.498 62.300 -0.014 0.000 0.857 249 V CB 1.247 32.931 31.823 -0.232 0.000 1.013 249 V HN 0.428 nan 8.190 nan 0.000 0.431 250 R N 3.024 123.560 120.500 0.060 0.000 2.347 250 R HA 0.329 4.669 4.340 -0.000 0.000 0.304 250 R C 0.683 177.088 176.300 0.175 0.000 1.072 250 R CA -0.547 55.606 56.100 0.088 0.000 0.980 250 R CB 0.996 31.241 30.300 -0.091 0.000 0.986 250 R HN 0.531 nan 8.270 nan 0.000 0.448 251 L N 1.789 123.177 121.223 0.275 0.000 2.093 251 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 251 L C 0.567 177.624 176.870 0.311 0.000 1.085 251 L CA 1.593 56.620 54.840 0.313 0.000 0.755 251 L CB -0.421 41.880 42.059 0.402 0.000 0.904 251 L HN 0.525 nan 8.230 nan 0.000 0.435 252 N N 0.523 119.416 118.700 0.323 0.000 2.479 252 N HA 0.093 4.832 4.740 -0.000 0.000 0.285 252 N C -0.486 175.135 175.510 0.185 0.000 1.075 252 N CA -0.114 53.076 53.050 0.234 0.000 0.967 252 N CB 0.837 39.428 38.487 0.174 0.000 1.137 252 N HN -0.027 nan 8.380 nan 0.000 0.472 253 N N 2.909 121.661 118.700 0.087 0.000 2.626 253 N HA 0.289 5.029 4.740 -0.000 0.000 0.242 253 N C -2.145 173.308 175.510 -0.096 0.000 1.005 253 N CA -2.013 51.061 53.050 0.040 0.000 0.905 253 N CB 1.352 39.887 38.487 0.080 0.000 1.128 253 N HN 0.246 nan 8.380 nan 0.000 0.512 254 P HA 0.020 nan 4.420 nan 0.000 0.242 254 P C -0.036 176.982 177.300 -0.470 0.000 1.197 254 P CA 0.722 63.548 63.100 -0.457 0.000 0.765 254 P CB 0.030 31.346 31.700 -0.641 0.000 0.936 255 Y N 0.204 120.496 120.300 -0.013 0.000 2.467 255 Y HA 0.089 4.639 4.550 -0.000 0.000 0.250 255 Y C 1.400 177.261 175.900 -0.066 0.000 1.155 255 Y CA -0.446 57.627 58.100 -0.045 0.000 1.249 255 Y CB -0.556 37.861 38.460 -0.072 0.000 1.146 255 Y HN 0.008 nan 8.280 nan 0.000 0.524 256 D N -1.300 119.127 120.400 0.045 0.000 2.328 256 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 256 D C 1.871 178.175 176.300 0.007 0.000 1.066 256 D CA 0.627 54.636 54.000 0.014 0.000 0.861 256 D CB -0.273 40.533 40.800 0.011 0.000 0.912 256 D HN 0.246 nan 8.370 nan 0.000 0.521 257 G N 0.444 109.250 108.800 0.009 0.000 2.168 257 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 257 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 257 G C -0.011 174.883 174.900 -0.010 0.000 0.997 257 G CA 0.217 45.318 45.100 0.002 0.000 0.708 257 G HN 0.633 nan 8.290 nan 0.000 0.520 258 N N -0.198 118.490 118.700 -0.020 0.000 2.549 258 N HA 0.456 5.196 4.740 -0.000 0.000 0.281 258 N C 0.943 176.426 175.510 -0.045 0.000 1.084 258 N CA 0.129 53.162 53.050 -0.029 0.000 0.862 258 N CB 1.252 39.724 38.487 -0.025 0.000 1.333 258 N HN 0.257 nan 8.380 nan 0.000 0.523 259 S N 0.679 116.351 115.700 -0.046 0.000 2.593 259 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 259 S C 0.945 175.506 174.600 -0.064 0.000 0.966 259 S CA -0.022 58.143 58.200 -0.058 0.000 0.914 259 S CB 0.070 63.239 63.200 -0.051 0.000 0.776 259 S HN 0.324 nan 8.310 nan 0.000 0.523 260 S N 3.044 118.707 115.700 -0.062 0.000 2.528 260 S HA 0.063 4.533 4.470 -0.000 0.000 0.219 260 S C 1.170 175.708 174.600 -0.104 0.000 0.985 260 S CA 0.344 58.502 58.200 -0.069 0.000 0.914 260 S CB -0.218 62.951 63.200 -0.052 0.000 0.776 260 S HN 0.869 nan 8.310 nan 0.000 0.526 261 N N 1.165 119.794 118.700 -0.117 0.000 2.321 261 N HA 0.115 4.855 4.740 -0.000 0.000 0.242 261 N C -1.361 174.002 175.510 -0.245 0.000 1.141 261 N CA -0.264 52.681 53.050 -0.175 0.000 0.864 261 N CB -0.052 38.367 38.487 -0.114 0.000 1.100 261 N HN -0.003 nan 8.380 nan 0.000 0.510 262 D N 0.534 120.809 120.400 -0.208 0.000 2.168 262 D HA 0.176 4.816 4.640 -0.000 0.000 0.246 262 D C -0.638 175.552 176.300 -0.184 0.000 1.050 262 D CA -0.218 53.684 54.000 -0.163 0.000 0.857 262 D CB 0.807 41.556 40.800 -0.085 0.000 1.169 262 D HN 0.101 nan 8.370 nan 0.000 0.453 263 Y N 0.687 121.032 120.300 0.075 0.000 2.477 263 Y HA 0.153 4.703 4.550 -0.000 0.000 0.349 263 Y C 1.811 177.783 175.900 0.119 0.000 0.977 263 Y CA -0.416 57.760 58.100 0.127 0.000 1.214 263 Y CB 0.842 39.446 38.460 0.239 0.000 1.124 263 Y HN 0.270 nan 8.280 nan 0.000 0.521 264 T N -1.739 112.926 114.554 0.185 0.000 3.086 264 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 264 T C 0.319 175.063 174.700 0.073 0.000 1.074 264 T CA -0.171 61.974 62.100 0.075 0.000 0.988 264 T CB 0.032 68.910 68.868 0.017 0.000 0.988 264 T HN 0.426 nan 8.240 nan 0.000 0.530 265 N N 0.780 119.573 118.700 0.155 0.000 2.284 265 N HA 0.328 5.068 4.740 -0.000 0.000 0.300 265 N C 0.695 176.335 175.510 0.216 0.000 1.047 265 N CA -0.502 52.622 53.050 0.123 0.000 0.821 265 N CB 2.129 40.678 38.487 0.105 0.000 1.337 265 N HN -0.083 nan 8.380 nan 0.000 0.482 266 R N 2.761 123.332 120.500 0.119 0.000 2.139 266 R HA -0.023 4.317 4.340 -0.000 0.000 0.243 266 R C 0.817 177.326 176.300 0.348 0.000 1.145 266 R CA 1.687 57.889 56.100 0.169 0.000 0.976 266 R CB -0.335 29.978 30.300 0.021 0.000 0.866 266 R HN 0.589 nan 8.270 nan 0.000 0.449 267 N N 0.650 119.470 118.700 0.199 0.000 2.459 267 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 267 N C 0.653 176.192 175.510 0.049 0.000 1.046 267 N CA 1.110 54.235 53.050 0.124 0.000 0.904 267 N CB -0.143 38.386 38.487 0.072 0.000 0.964 267 N HN 0.297 nan 8.380 nan 0.000 0.444 268 D N 0.155 120.595 120.400 0.067 0.000 2.117 268 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 268 D C 0.946 176.970 176.300 -0.461 0.000 0.987 268 D CA 0.945 54.882 54.000 -0.104 0.000 0.829 268 D CB -0.024 40.795 40.800 0.032 0.000 0.961 268 D HN 0.311 nan 8.370 nan 0.000 0.460 269 C N 0.073 118.834 119.300 -0.899 0.000 2.849 269 C HA 0.662 5.122 4.460 -0.000 0.000 0.271 269 C C 1.939 176.316 174.990 -1.021 0.000 1.519 269 C CA -0.843 57.379 59.018 -1.328 0.000 1.783 269 C CB -0.461 25.887 27.740 -2.321 0.000 2.869 269 C HN 0.207 nan 8.230 nan 0.000 0.527 270 A N 0.760 123.340 122.820 -0.400 0.000 2.015 270 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 270 A C 1.822 179.344 177.584 -0.103 0.000 1.163 270 A CA 2.219 54.208 52.037 -0.080 0.000 0.646 270 A CB -0.042 19.000 19.000 0.071 0.000 0.806 270 A HN 0.411 nan 8.150 nan 0.000 0.448 271 V N -1.756 118.062 119.914 -0.160 0.000 3.102 271 V HA 0.206 4.326 4.120 -0.000 0.000 0.225 271 V C 0.483 176.492 176.094 -0.142 0.000 1.301 271 V CA 1.006 63.239 62.300 -0.111 0.000 1.308 271 V CB 0.456 32.238 31.823 -0.068 0.000 1.129 271 V HN 0.666 nan 8.190 nan 0.000 0.502 272 S N 0.319 115.914 115.700 -0.175 0.000 2.562 272 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 272 S C -0.940 173.539 174.600 -0.203 0.000 1.160 272 S CA -0.367 57.733 58.200 -0.166 0.000 0.933 272 S CB 1.440 64.581 63.200 -0.098 0.000 1.100 272 S HN 1.107 nan 8.310 nan 0.000 0.468 273 C N 0.795 119.962 119.300 -0.222 0.000 3.321 273 C HA 0.915 5.375 4.460 -0.000 0.000 0.329 273 C C 1.760 176.689 174.990 -0.101 0.000 1.394 273 C CA -0.181 58.723 59.018 -0.191 0.000 1.291 273 C CB 0.796 28.284 27.740 -0.420 0.000 1.606 273 C HN 1.604 nan 8.230 nan 0.000 0.463 274 A N 1.103 123.934 122.820 0.018 0.000 1.948 274 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 274 A C 2.152 179.776 177.584 0.066 0.000 1.177 274 A CA 2.851 54.923 52.037 0.059 0.000 0.636 274 A CB -1.429 17.633 19.000 0.103 0.000 0.815 274 A HN 2.072 nan 8.150 nan 0.000 0.449 275 G N -0.329 108.530 108.800 0.099 0.000 2.432 275 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 275 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 275 G C 1.507 176.409 174.900 0.004 0.000 1.135 275 G CA 1.032 46.194 45.100 0.103 0.000 0.767 275 G HN 0.468 nan 8.290 nan 0.000 0.550 276 L N 0.462 121.626 121.223 -0.099 0.000 2.093 276 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 276 L C 2.421 179.288 176.870 -0.005 0.000 1.085 276 L CA 0.970 55.770 54.840 -0.067 0.000 0.755 276 L CB -0.320 41.653 42.059 -0.142 0.000 0.904 276 L HN 0.074 nan 8.230 nan 0.000 0.435 277 D N -0.022 120.374 120.400 -0.006 0.000 2.117 277 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 277 D C 2.225 178.549 176.300 0.039 0.000 0.987 277 D CA 1.024 55.032 54.000 0.014 0.000 0.829 277 D CB -0.145 40.661 40.800 0.010 0.000 0.961 277 D HN 0.089 nan 8.370 nan 0.000 0.460 278 R N 1.199 121.730 120.500 0.052 0.000 2.092 278 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 278 R C 2.055 178.406 176.300 0.085 0.000 1.119 278 R CA 1.360 57.499 56.100 0.066 0.000 0.970 278 R CB -0.628 29.718 30.300 0.076 0.000 0.864 278 R HN 0.200 nan 8.270 nan 0.000 0.440 279 Q N 0.306 120.169 119.800 0.105 0.000 2.124 279 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 279 Q C 1.867 178.003 176.000 0.225 0.000 0.977 279 Q CA 2.029 57.933 55.803 0.169 0.000 0.850 279 Q CB -0.108 28.751 28.738 0.202 0.000 0.901 279 Q HN 0.374 nan 8.270 nan 0.000 0.429 280 K N -0.227 120.258 120.400 0.142 0.000 2.026 280 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 280 K C 1.930 178.599 176.600 0.116 0.000 1.048 280 K CA 1.340 57.697 56.287 0.116 0.000 0.929 280 K CB -0.285 32.247 32.500 0.052 0.000 0.713 280 K HN 0.249 nan 8.250 nan 0.000 0.439 281 A N 1.173 124.043 122.820 0.083 0.000 1.972 281 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 281 A C 2.087 179.710 177.584 0.064 0.000 1.169 281 A CA 1.602 53.677 52.037 0.063 0.000 0.635 281 A CB -0.485 18.542 19.000 0.045 0.000 0.810 281 A HN 0.325 nan 8.150 nan 0.000 0.446 282 R N -1.250 119.293 120.500 0.072 0.000 2.062 282 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 282 R C 1.759 178.058 176.300 -0.000 0.000 1.128 282 R CA 1.681 57.792 56.100 0.018 0.000 0.960 282 R CB -1.085 29.209 30.300 -0.010 0.000 0.855 282 R HN 0.521 nan 8.270 nan 0.000 0.432 283 Y N 0.914 121.226 120.300 0.021 0.000 2.165 283 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 283 Y C 2.361 178.260 175.900 -0.001 0.000 1.155 283 Y CA 2.247 60.353 58.100 0.011 0.000 1.164 283 Y CB -0.260 38.204 38.460 0.007 0.000 0.978 283 Y HN 0.128 nan 8.280 nan 0.000 0.513 284 K N 0.729 121.225 120.400 0.160 0.000 2.032 284 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 284 K C 2.085 178.720 176.600 0.059 0.000 1.048 284 K CA 1.997 58.335 56.287 0.084 0.000 0.927 284 K CB -0.213 32.320 32.500 0.056 0.000 0.712 284 K HN 0.583 nan 8.250 nan 0.000 0.441 285 E N 0.427 120.652 120.200 0.042 0.000 2.150 285 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 285 E C 2.030 178.638 176.600 0.013 0.000 0.985 285 E CA 1.170 57.583 56.400 0.021 0.000 0.814 285 E CB -0.324 29.381 29.700 0.008 0.000 0.752 285 E HN 0.386 nan 8.360 nan 0.000 0.466 286 I N 1.357 121.929 120.570 0.003 0.000 2.252 286 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 286 I C 2.470 178.607 176.117 0.034 0.000 1.102 286 I CA 0.723 62.016 61.300 -0.012 0.000 1.385 286 I CB -0.117 37.846 38.000 -0.063 0.000 1.064 286 I HN 0.030 nan 8.210 nan 0.000 0.414 287 V N 0.460 120.410 119.914 0.061 0.000 2.343 287 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 287 V C 2.433 178.601 176.094 0.125 0.000 1.051 287 V CA 1.827 64.187 62.300 0.100 0.000 1.036 287 V CB -0.781 31.102 31.823 0.100 0.000 0.654 287 V HN 0.467 nan 8.190 nan 0.000 0.451 288 Q N -0.266 119.581 119.800 0.079 0.000 2.061 288 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 288 Q C 2.466 178.493 176.000 0.045 0.000 0.984 288 Q CA 1.955 57.793 55.803 0.059 0.000 0.846 288 Q CB -0.473 28.286 28.738 0.034 0.000 0.902 288 Q HN 0.684 nan 8.270 nan 0.000 0.421 289 A N 0.434 123.274 122.820 0.032 0.000 1.873 289 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 289 A C 1.925 179.512 177.584 0.005 0.000 1.193 289 A CA 1.742 53.780 52.037 0.001 0.000 0.629 289 A CB -1.146 17.842 19.000 -0.020 0.000 0.826 289 A HN 0.544 nan 8.150 nan 0.000 0.447 290 Y N 0.514 120.760 120.300 -0.091 0.000 2.081 290 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 290 Y C 2.044 177.879 175.900 -0.109 0.000 1.163 290 Y CA 2.156 60.183 58.100 -0.121 0.000 1.135 290 Y CB -0.391 38.001 38.460 -0.115 0.000 0.970 290 Y HN 0.228 nan 8.280 nan 0.000 0.498 291 L N -0.153 121.086 121.223 0.026 0.000 2.083 291 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 291 L C 2.265 179.079 176.870 -0.094 0.000 1.083 291 L CA 1.770 56.584 54.840 -0.043 0.000 0.752 291 L CB -0.507 41.605 42.059 0.090 0.000 0.899 291 L HN 0.290 nan 8.230 nan 0.000 0.433 292 E N -0.491 119.669 120.200 -0.066 0.000 2.216 292 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 292 E C 2.029 178.571 176.600 -0.096 0.000 0.988 292 E CA 1.338 57.700 56.400 -0.064 0.000 0.834 292 E CB 0.184 29.861 29.700 -0.038 0.000 0.772 292 E HN 0.496 nan 8.360 nan 0.000 0.479 293 V N -2.323 117.507 119.914 -0.140 0.000 3.431 293 V HA 0.148 4.268 4.120 -0.000 0.000 0.253 293 V C 0.694 176.668 176.094 -0.200 0.000 1.184 293 V CA -0.240 61.972 62.300 -0.146 0.000 1.104 293 V CB 0.593 32.336 31.823 -0.132 0.000 0.799 293 V HN -0.148 nan 8.190 nan 0.000 0.462 294 V N 4.536 124.256 119.914 -0.324 0.000 2.311 294 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 294 V C -2.296 173.610 176.094 -0.313 0.000 1.022 294 V CA -1.776 60.288 62.300 -0.394 0.000 0.830 294 V CB 1.059 32.422 31.823 -0.767 0.000 1.012 294 V HN 0.334 nan 8.190 nan 0.000 0.452 295 P HA 0.315 nan 4.420 nan 0.000 0.274 295 P C -2.794 174.443 177.300 -0.106 0.000 1.237 295 P CA -2.183 60.843 63.100 -0.123 0.000 0.793 295 P CB 0.083 31.737 31.700 -0.077 0.000 0.977 296 P HA 0.041 nan 4.420 nan 0.000 0.264 296 P C 1.072 178.371 177.300 -0.002 0.000 1.183 296 P CA 1.523 64.620 63.100 -0.005 0.000 0.763 296 P CB -0.264 31.451 31.700 0.025 0.000 0.807 297 G N 3.178 111.990 108.800 0.020 0.000 2.232 297 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 297 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 297 G C 0.822 175.731 174.900 0.014 0.000 0.996 297 G CA -0.243 44.871 45.100 0.024 0.000 0.626 297 G HN 0.545 nan 8.290 nan 0.000 0.509 298 R N -0.118 120.368 120.500 -0.023 0.000 2.565 298 R HA 0.256 4.596 4.340 -0.000 0.000 0.347 298 R C 0.397 176.667 176.300 -0.049 0.000 1.010 298 R CA -0.450 55.634 56.100 -0.026 0.000 1.126 298 R CB 0.624 30.895 30.300 -0.048 0.000 1.331 298 R HN 0.187 nan 8.270 nan 0.000 0.552 299 R N 0.376 120.828 120.500 -0.079 0.000 2.235 299 R HA 0.165 4.505 4.340 -0.000 0.000 0.338 299 R C 1.031 177.365 176.300 0.058 0.000 1.087 299 R CA -0.148 55.865 56.100 -0.146 0.000 0.948 299 R CB 1.075 31.094 30.300 -0.467 0.000 1.099 299 R HN 0.151 nan 8.270 nan 0.000 0.483 300 G N 1.555 110.457 108.800 0.170 0.000 2.712 300 G HA2 0.276 4.236 3.960 -0.000 0.000 0.212 300 G HA3 0.276 4.236 3.960 -0.000 0.000 0.212 300 G C 0.516 175.483 174.900 0.112 0.000 1.142 300 G CA 0.553 45.782 45.100 0.216 0.000 0.789 300 G HN 0.820 nan 8.290 nan 0.000 0.535 301 G N -0.934 107.928 108.800 0.103 0.000 2.334 301 G HA2 0.178 4.138 3.960 -0.000 0.000 0.566 301 G HA3 0.178 4.138 3.960 -0.000 0.000 0.566 301 G C -1.353 173.481 174.900 -0.110 0.000 1.413 301 G CA -0.953 44.222 45.100 0.125 0.000 0.993 301 G HN 0.342 nan 8.290 nan 0.000 0.642 302 I N 0.751 121.323 120.570 0.004 0.000 2.436 302 I HA 0.580 4.750 4.170 -0.000 0.000 0.289 302 I C -0.084 176.037 176.117 0.007 0.000 1.010 302 I CA -0.677 60.551 61.300 -0.120 0.000 1.098 302 I CB 2.538 40.468 38.000 -0.115 0.000 1.266 302 I HN 0.467 nan 8.210 nan 0.000 0.434 303 T N 5.319 119.859 114.554 -0.023 0.000 2.861 303 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 303 T C -0.399 174.354 174.700 0.089 0.000 1.003 303 T CA -0.552 61.563 62.100 0.025 0.000 0.977 303 T CB 2.041 70.894 68.868 -0.024 0.000 0.996 303 T HN 0.391 nan 8.240 nan 0.000 0.448 304 V N 0.739 120.723 119.914 0.116 0.000 2.617 304 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 304 V C -0.007 176.200 176.094 0.187 0.000 1.048 304 V CA -1.041 61.380 62.300 0.202 0.000 0.964 304 V CB 1.533 33.513 31.823 0.261 0.000 1.004 304 V HN 1.013 nan 8.190 nan 0.000 0.466 305 W N 5.094 126.433 121.300 0.065 0.000 1.496 305 W HA 0.579 5.239 4.660 -0.000 0.000 0.422 305 W C 0.483 177.052 176.519 0.084 0.000 0.638 305 W CA 0.581 57.961 57.345 0.059 0.000 2.105 305 W CB 0.130 29.702 29.460 0.186 0.000 1.639 305 W HN 1.269 nan 8.180 nan 0.000 0.304 306 G N 0.828 109.512 108.800 -0.193 0.000 2.340 306 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.527 306 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.527 306 G C -0.121 174.724 174.900 -0.092 0.000 1.381 306 G CA -0.738 44.236 45.100 -0.211 0.000 1.001 306 G HN 0.152 nan 8.290 nan 0.000 0.626 307 I N 0.882 121.391 120.570 -0.102 0.000 2.368 307 I HA 0.401 4.571 4.170 -0.000 0.000 0.238 307 I C 1.700 177.905 176.117 0.146 0.000 1.076 307 I CA 1.314 62.609 61.300 -0.008 0.000 1.397 307 I CB -0.219 37.704 38.000 -0.128 0.000 1.141 307 I HN 0.808 nan 8.210 nan 0.000 0.430 308 A N 0.239 123.093 122.820 0.056 0.000 2.355 308 A HA 0.295 4.615 4.320 -0.000 0.000 0.324 308 A C 0.170 177.785 177.584 0.051 0.000 1.117 308 A CA -0.550 51.548 52.037 0.103 0.000 0.785 308 A CB 0.875 19.891 19.000 0.026 0.000 1.254 308 A HN 0.185 nan 8.150 nan 0.000 0.453 309 D N 1.747 122.212 120.400 0.109 0.000 2.154 309 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 309 D C -0.743 175.418 176.300 -0.233 0.000 1.003 309 D CA 2.400 56.465 54.000 0.109 0.000 0.849 309 D CB -1.150 39.828 40.800 0.298 0.000 0.942 309 D HN 0.454 nan 8.370 nan 0.000 0.446 310 P HA -0.085 nan 4.420 nan 0.000 0.225 310 P C 0.471 177.417 177.300 -0.590 0.000 1.148 310 P CA 1.155 63.517 63.100 -1.229 0.000 0.779 310 P CB 0.036 31.297 31.700 -0.732 0.000 0.780 311 D N -0.800 119.429 120.400 -0.284 0.000 2.323 311 D HA -0.022 4.618 4.640 -0.000 0.000 0.209 311 D C 0.956 177.232 176.300 -0.040 0.000 0.973 311 D CA 0.595 54.507 54.000 -0.148 0.000 0.874 311 D CB -0.455 40.270 40.800 -0.124 0.000 0.930 311 D HN 0.112 nan 8.370 nan 0.000 0.521 312 S N 1.158 116.869 115.700 0.018 0.000 2.562 312 S HA 0.009 4.479 4.470 -0.000 0.000 0.281 312 S C 1.333 176.091 174.600 0.264 0.000 1.333 312 S CA -0.823 57.495 58.200 0.197 0.000 1.052 312 S CB 0.433 63.762 63.200 0.215 0.000 0.884 312 S HN 0.371 nan 8.310 nan 0.000 0.506 313 W N 5.535 126.907 121.300 0.121 0.000 2.468 313 W HA 0.004 4.664 4.660 -0.000 0.000 0.262 313 W C 0.154 176.735 176.519 0.103 0.000 1.241 313 W CA 0.496 57.907 57.345 0.110 0.000 1.232 313 W CB -0.959 28.583 29.460 0.138 0.000 1.124 313 W HN 0.579 nan 8.180 nan 0.000 0.597 314 L N 0.121 121.143 121.223 -0.335 0.000 2.818 314 L HA 0.094 4.434 4.340 -0.000 0.000 0.243 314 L C 1.872 178.718 176.870 -0.040 0.000 1.185 314 L CA -0.461 54.142 54.840 -0.395 0.000 0.988 314 L CB -0.851 40.793 42.059 -0.692 0.000 1.292 314 L HN -0.228 nan 8.230 nan 0.000 0.519 315 Y N 2.041 122.277 120.300 -0.107 0.000 2.256 315 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 315 Y C 1.370 177.151 175.900 -0.198 0.000 1.155 315 Y CA 1.010 59.024 58.100 -0.144 0.000 1.203 315 Y CB 0.099 38.500 38.460 -0.099 0.000 0.980 315 Y HN 0.246 nan 8.280 nan 0.000 0.530 316 T N 0.140 114.635 114.554 -0.100 0.000 2.886 316 T HA 0.497 4.847 4.350 -0.000 0.000 0.292 316 T C -1.192 173.453 174.700 -0.091 0.000 1.012 316 T CA -0.659 61.320 62.100 -0.203 0.000 0.982 316 T CB 1.953 70.710 68.868 -0.185 0.000 1.018 316 T HN 0.403 nan 8.240 nan 0.000 0.451 317 H N 1.472 120.414 119.070 -0.214 0.000 3.038 317 H HA 0.360 4.916 4.556 -0.000 0.000 0.362 317 H C -0.657 174.574 175.328 -0.161 0.000 1.167 317 H CA -0.926 55.006 56.048 -0.193 0.000 1.197 317 H CB 1.054 30.664 29.762 -0.253 0.000 1.840 317 H HN 0.573 nan 8.280 nan 0.000 0.540 318 Q N 2.005 121.735 119.800 -0.117 0.000 2.434 318 Q HA -0.274 4.066 4.340 -0.000 0.000 0.299 318 Q C -0.099 175.770 176.000 -0.218 0.000 1.286 318 Q CA 1.092 56.803 55.803 -0.154 0.000 0.872 318 Q CB -1.718 26.909 28.738 -0.186 0.000 1.193 318 Q HN 0.951 nan 8.270 nan 0.000 0.466 319 N N -1.377 117.207 118.700 -0.192 0.000 2.725 319 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 319 N C -0.514 174.861 175.510 -0.225 0.000 1.103 319 N CA 1.238 54.184 53.050 -0.174 0.000 0.707 319 N CB -0.803 37.614 38.487 -0.117 0.000 1.043 319 N HN 0.394 nan 8.380 nan 0.000 0.553 320 L N 0.137 121.152 121.223 -0.346 0.000 2.370 320 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 320 L C -2.142 174.459 176.870 -0.447 0.000 1.002 320 L CA -1.732 52.892 54.840 -0.361 0.000 0.818 320 L CB 2.495 44.318 42.059 -0.394 0.000 1.325 320 L HN -0.201 nan 8.230 nan 0.000 0.418 321 P HA 0.200 nan 4.420 nan 0.000 0.274 321 P C -1.434 175.360 177.300 -0.844 0.000 1.231 321 P CA -0.068 62.611 63.100 -0.703 0.000 0.790 321 P CB 1.747 33.018 31.700 -0.715 0.000 0.951 322 D N 0.631 120.422 120.400 -1.014 0.000 2.643 322 D HA 0.348 4.988 4.640 -0.000 0.000 0.283 322 D C -1.171 174.707 176.300 -0.702 0.000 1.242 322 D CA -0.157 53.426 54.000 -0.694 0.000 0.863 322 D CB 1.526 42.341 40.800 0.025 0.000 1.382 322 D HN 0.392 nan 8.370 nan 0.000 0.444 323 W N 1.701 123.064 121.300 0.104 0.000 1.713 323 W HA 0.243 4.903 4.660 -0.000 0.000 0.303 323 W C -2.326 174.294 176.519 0.167 0.000 0.915 323 W CA -1.087 56.346 57.345 0.147 0.000 1.751 323 W CB 1.351 30.854 29.460 0.072 0.000 1.955 323 W HN 0.175 nan 8.180 nan 0.000 0.405 324 P HA 0.034 nan 4.420 nan 0.000 0.245 324 P C 0.651 178.177 177.300 0.377 0.000 1.206 324 P CA 1.093 64.375 63.100 0.303 0.000 0.781 324 P CB 0.963 32.792 31.700 0.215 0.000 0.994 325 L N -2.008 119.414 121.223 0.332 0.000 2.293 325 L HA 0.365 4.705 4.340 -0.000 0.000 0.264 325 L C 1.554 178.505 176.870 0.136 0.000 1.029 325 L CA -1.030 53.985 54.840 0.291 0.000 0.897 325 L CB 0.685 42.901 42.059 0.262 0.000 1.497 325 L HN -0.323 nan 8.230 nan 0.000 0.495 326 L N -0.598 120.658 121.223 0.055 0.000 2.375 326 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 326 L C -0.302 176.340 176.870 -0.379 0.000 1.108 326 L CA 0.683 55.399 54.840 -0.207 0.000 0.830 326 L CB 0.038 41.980 42.059 -0.196 0.000 0.959 326 L HN 0.242 nan 8.230 nan 0.000 0.457 327 F N -0.017 119.983 119.950 0.083 0.000 2.538 327 F HA 0.304 4.831 4.527 -0.000 0.000 0.325 327 F C 0.531 176.373 175.800 0.070 0.000 1.066 327 F CA -1.293 56.739 58.000 0.053 0.000 0.946 327 F CB 0.996 40.020 39.000 0.040 0.000 1.199 327 F HN -0.081 nan 8.300 nan 0.000 0.473 328 N N -0.439 118.399 118.700 0.231 0.000 2.593 328 N HA 0.181 4.921 4.740 -0.000 0.000 0.304 328 N C 0.076 175.676 175.510 0.150 0.000 1.296 328 N CA -0.501 52.663 53.050 0.189 0.000 0.950 328 N CB -0.037 38.539 38.487 0.149 0.000 1.127 328 N HN 0.507 nan 8.380 nan 0.000 0.587 329 D N -1.099 119.390 120.400 0.147 0.000 2.182 329 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 329 D C 0.371 176.704 176.300 0.055 0.000 0.986 329 D CA 1.221 55.275 54.000 0.089 0.000 0.847 329 D CB -0.207 40.675 40.800 0.137 0.000 0.942 329 D HN 0.464 nan 8.370 nan 0.000 0.467 330 N N 0.555 119.297 118.700 0.069 0.000 2.314 330 N HA 0.037 4.777 4.740 -0.000 0.000 0.200 330 N C 0.218 175.754 175.510 0.043 0.000 1.135 330 N CA 0.050 53.127 53.050 0.045 0.000 0.835 330 N CB 0.680 39.193 38.487 0.043 0.000 0.989 330 N HN 0.038 nan 8.380 nan 0.000 0.478 331 L N -0.001 121.260 121.223 0.064 0.000 3.865 331 L HA -0.225 4.115 4.340 -0.000 0.000 0.408 331 L C -0.285 176.667 176.870 0.137 0.000 1.209 331 L CA 1.161 56.035 54.840 0.057 0.000 0.940 331 L CB -1.583 40.449 42.059 -0.046 0.000 1.971 331 L HN 0.301 nan 8.230 nan 0.000 0.899 332 Q N 0.566 120.479 119.800 0.189 0.000 2.226 332 Q HA 0.525 4.865 4.340 -0.000 0.000 0.256 332 Q C -1.913 174.216 176.000 0.214 0.000 0.962 332 Q CA -1.684 54.232 55.803 0.187 0.000 0.887 332 Q CB 1.474 30.250 28.738 0.064 0.000 1.282 332 Q HN 0.099 nan 8.270 nan 0.000 0.449 333 P HA 0.167 nan 4.420 nan 0.000 0.275 333 P C -0.739 176.400 177.300 -0.269 0.000 1.227 333 P CA -0.079 62.728 63.100 -0.489 0.000 0.781 333 P CB 1.155 32.389 31.700 -0.776 0.000 0.906 334 K N 3.517 123.767 120.400 -0.249 0.000 2.210 334 K HA 0.364 4.684 4.320 -0.000 0.000 0.236 334 K C -1.672 174.881 176.600 -0.079 0.000 1.016 334 K CA -1.985 54.230 56.287 -0.119 0.000 0.913 334 K CB 0.025 32.477 32.500 -0.079 0.000 1.141 334 K HN 0.095 nan 8.250 nan 0.000 0.462 335 P HA -0.269 nan 4.420 nan 0.000 0.216 335 P C 0.827 178.113 177.300 -0.022 0.000 1.150 335 P CA 1.626 64.714 63.100 -0.020 0.000 0.843 335 P CB 0.026 31.718 31.700 -0.014 0.000 0.787 336 A N -1.257 121.536 122.820 -0.045 0.000 1.927 336 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 336 A C 2.277 179.697 177.584 -0.273 0.000 1.185 336 A CA 1.994 53.945 52.037 -0.144 0.000 0.639 336 A CB -2.017 16.831 19.000 -0.252 0.000 0.820 336 A HN 0.213 nan 8.150 nan 0.000 0.451 337 Y N 0.036 120.123 120.300 -0.356 0.000 2.097 337 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 337 Y C 2.571 178.346 175.900 -0.208 0.000 1.152 337 Y CA 2.395 60.285 58.100 -0.350 0.000 1.136 337 Y CB -0.187 38.013 38.460 -0.434 0.000 0.975 337 Y HN 0.290 nan 8.280 nan 0.000 0.498 338 Q N 0.019 119.830 119.800 0.018 0.000 2.226 338 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 338 Q C 2.450 178.405 176.000 -0.076 0.000 0.975 338 Q CA 1.132 56.924 55.803 -0.018 0.000 0.866 338 Q CB -0.921 27.841 28.738 0.041 0.000 0.915 338 Q HN 0.687 nan 8.270 nan 0.000 0.440 339 G N -0.004 108.758 108.800 -0.063 0.000 2.421 339 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 339 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 339 G C 1.590 176.456 174.900 -0.055 0.000 1.171 339 G CA 1.014 46.102 45.100 -0.019 0.000 0.775 339 G HN 0.292 nan 8.290 nan 0.000 0.543 340 V N 0.466 120.288 119.914 -0.154 0.000 2.307 340 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 340 V C 3.017 178.987 176.094 -0.207 0.000 1.045 340 V CA 1.378 63.578 62.300 -0.167 0.000 1.024 340 V CB -0.488 31.181 31.823 -0.256 0.000 0.651 340 V HN 0.234 nan 8.190 nan 0.000 0.449 341 V N 0.216 119.930 119.914 -0.334 0.000 2.252 341 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 341 V C 2.464 178.487 176.094 -0.119 0.000 1.056 341 V CA 2.428 64.576 62.300 -0.253 0.000 1.022 341 V CB -0.743 30.933 31.823 -0.245 0.000 0.641 341 V HN 0.631 nan 8.190 nan 0.000 0.445 342 E N 0.128 120.278 120.200 -0.083 0.000 2.077 342 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 342 E C 2.312 178.901 176.600 -0.020 0.000 0.989 342 E CA 1.346 57.724 56.400 -0.037 0.000 0.800 342 E CB -0.383 29.305 29.700 -0.020 0.000 0.746 342 E HN 0.618 nan 8.360 nan 0.000 0.452 343 A N 1.170 123.982 122.820 -0.013 0.000 1.902 343 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 343 A C 2.192 179.792 177.584 0.027 0.000 1.181 343 A CA 1.058 53.106 52.037 0.019 0.000 0.623 343 A CB -0.595 18.429 19.000 0.041 0.000 0.818 343 A HN 0.132 nan 8.150 nan 0.000 0.443 344 L N 0.252 121.477 121.223 0.002 0.000 2.201 344 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 344 L C 1.737 178.603 176.870 -0.006 0.000 1.105 344 L CA 0.788 55.632 54.840 0.008 0.000 0.775 344 L CB -0.411 41.616 42.059 -0.052 0.000 0.913 344 L HN 0.571 nan 8.230 nan 0.000 0.440 347 G N 0.000 108.803 108.800 0.005 0.000 5.446 347 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 347 G CA 0.000 45.105 45.100 0.008 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925