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 2a85_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLFNVEDYRK LAQKRLPKMV YDYLEGGAED EYGVKHNRDV FQQWRFKPKR DATA SEQUENCE LVDVSRRSLQ AEVLGKRQSM PLLIGPTALN GALWPKGDLA LARAATKAGI DATA SEQUENCE PFVLSTASNM SIEDLARQCD GDLWFQLYVI HREIAQGMVL KALHTGYTTL DATA SEQUENCE VLTTDVAVNG YRERDLHNRF KIPPFLTLKN FEGIDLGKMD KANLEMQAAL DATA SEQUENCE MSRQMDASFN WEALRWLRDL WPHKLLVKGL LSAEDADRCI AEGADGVILS DATA SEQUENCE NHGGRQLDCA ISPMEVLAQS VAKTGKPVLI DSGFRRGSDI VKALALGAEA DATA SEQUENCE VLLGRATLYG LAARGETGVD EVLTLLKADI DRTLAQIGCP DITSLSPDYL DATA SEQUENCE QNE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.257 175.510 -0.422 0.000 1.280 4 N CA 0.000 52.913 53.050 -0.229 0.000 0.885 4 N CB 0.000 38.519 38.487 0.053 0.000 1.341 5 L N 1.832 122.583 121.223 -0.787 0.000 2.387 5 L HA 0.479 4.819 4.340 0.000 0.000 0.259 5 L C 0.011 176.556 176.870 -0.543 0.000 1.050 5 L CA -0.368 54.119 54.840 -0.589 0.000 0.922 5 L CB 0.150 41.829 42.059 -0.633 0.000 1.280 5 L HN 0.131 nan 8.230 nan 0.000 0.449 6 F N 0.679 120.658 119.950 0.048 0.000 2.682 6 F HA 0.192 4.719 4.527 0.000 0.000 0.308 6 F C 0.669 176.529 175.800 0.100 0.000 1.093 6 F CA -0.702 57.343 58.000 0.074 0.000 1.244 6 F CB 0.289 39.309 39.000 0.033 0.000 1.052 6 F HN 0.521 nan 8.300 nan 0.000 0.573 7 N N -3.207 115.654 118.700 0.269 0.000 3.116 7 N HA 0.199 4.939 4.740 0.000 0.000 0.244 7 N C 0.059 175.729 175.510 0.266 0.000 1.485 7 N CA -0.644 52.535 53.050 0.216 0.000 0.884 7 N CB 0.907 39.490 38.487 0.160 0.000 1.415 7 N HN -0.276 nan 8.380 nan 0.000 0.524 8 V N -0.362 119.669 119.914 0.195 0.000 2.332 8 V HA -0.224 3.896 4.120 0.000 0.000 0.248 8 V C 2.305 178.523 176.094 0.206 0.000 1.055 8 V CA 2.509 64.948 62.300 0.230 0.000 1.038 8 V CB -0.935 31.006 31.823 0.197 0.000 0.651 8 V HN 0.875 nan 8.190 nan 0.000 0.450 9 E N 0.697 120.965 120.200 0.113 0.000 2.085 9 E HA -0.253 4.097 4.350 0.000 0.000 0.194 9 E C 1.840 178.429 176.600 -0.020 0.000 0.994 9 E CA 1.829 58.236 56.400 0.013 0.000 0.801 9 E CB -0.422 29.295 29.700 0.029 0.000 0.743 9 E HN 0.602 nan 8.360 nan 0.000 0.453 10 D N -0.868 119.551 120.400 0.031 0.000 2.182 10 D HA -0.184 4.456 4.640 0.000 0.000 0.201 10 D C 1.651 177.847 176.300 -0.173 0.000 0.986 10 D CA 1.072 55.029 54.000 -0.072 0.000 0.847 10 D CB -0.278 40.464 40.800 -0.096 0.000 0.942 10 D HN 0.372 nan 8.370 nan 0.000 0.467 11 Y N 0.692 120.954 120.300 -0.063 0.000 2.314 11 Y HA -0.015 4.535 4.550 0.000 0.000 0.293 11 Y C 2.549 178.372 175.900 -0.127 0.000 1.129 11 Y CA 0.593 58.668 58.100 -0.041 0.000 1.201 11 Y CB -0.103 38.387 38.460 0.051 0.000 0.999 11 Y HN -0.145 nan 8.280 nan 0.000 0.541 12 R N 0.972 121.317 120.500 -0.258 0.000 2.070 12 R HA -0.177 4.163 4.340 0.000 0.000 0.233 12 R C 1.980 178.149 176.300 -0.218 0.000 1.137 12 R CA 1.785 57.509 56.100 -0.627 0.000 0.945 12 R CB -0.092 29.664 30.300 -0.905 0.000 0.845 12 R HN 0.251 nan 8.270 nan 0.000 0.430 13 K N 0.370 120.668 120.400 -0.171 0.000 2.044 13 K HA -0.197 4.123 4.320 0.000 0.000 0.210 13 K C 2.105 178.630 176.600 -0.125 0.000 1.049 13 K CA 1.504 57.711 56.287 -0.134 0.000 0.927 13 K CB -0.358 32.077 32.500 -0.107 0.000 0.713 13 K HN 0.126 nan 8.250 nan 0.000 0.443 14 L N 1.056 122.207 121.223 -0.119 0.000 2.083 14 L HA -0.110 4.230 4.340 0.000 0.000 0.209 14 L C 2.180 179.039 176.870 -0.019 0.000 1.083 14 L CA 1.699 56.483 54.840 -0.093 0.000 0.752 14 L CB -0.586 41.378 42.059 -0.158 0.000 0.899 14 L HN 0.146 nan 8.230 nan 0.000 0.433 15 A N -1.246 121.594 122.820 0.035 0.000 1.929 15 A HA -0.238 4.082 4.320 0.000 0.000 0.216 15 A C 2.305 179.925 177.584 0.060 0.000 1.176 15 A CA 1.478 53.600 52.037 0.143 0.000 0.628 15 A CB -0.609 18.569 19.000 0.296 0.000 0.816 15 A HN 0.629 nan 8.150 nan 0.000 0.444 16 Q N -0.232 119.479 119.800 -0.149 0.000 2.224 16 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 16 Q C 1.723 177.552 176.000 -0.285 0.000 0.970 16 Q CA 1.516 56.980 55.803 -0.565 0.000 0.865 16 Q CB -0.065 28.174 28.738 -0.833 0.000 0.922 16 Q HN 0.652 nan 8.270 nan 0.000 0.445 17 K N -0.515 119.798 120.400 -0.145 0.000 2.296 17 K HA -0.004 4.316 4.320 0.000 0.000 0.200 17 K C 1.894 178.481 176.600 -0.022 0.000 1.048 17 K CA 0.597 56.835 56.287 -0.081 0.000 0.966 17 K CB 0.265 32.727 32.500 -0.063 0.000 0.754 17 K HN 0.146 nan 8.250 nan 0.000 0.466 18 R N -0.010 120.503 120.500 0.022 0.000 2.206 18 R HA 0.197 4.537 4.340 0.000 0.000 0.198 18 R C 0.588 176.948 176.300 0.100 0.000 0.986 18 R CA 0.007 56.152 56.100 0.075 0.000 1.029 18 R CB 0.258 30.640 30.300 0.136 0.000 0.966 18 R HN 0.031 nan 8.270 nan 0.000 0.487 19 L N 2.318 123.614 121.223 0.121 0.000 2.418 19 L HA 0.290 4.630 4.340 0.000 0.000 0.265 19 L C -2.131 174.823 176.870 0.139 0.000 1.143 19 L CA -2.107 52.837 54.840 0.173 0.000 0.809 19 L CB 0.578 42.804 42.059 0.278 0.000 1.124 19 L HN -0.227 nan 8.230 nan 0.000 0.456 20 P HA 0.072 nan 4.420 nan 0.000 0.275 20 P C 0.152 177.561 177.300 0.180 0.000 1.227 20 P CA -0.448 62.736 63.100 0.140 0.000 0.781 20 P CB 0.767 32.556 31.700 0.149 0.000 0.906 21 K N 3.107 123.597 120.400 0.149 0.000 2.059 21 K HA -0.241 4.079 4.320 0.000 0.000 0.212 21 K C 1.714 178.446 176.600 0.220 0.000 1.050 21 K CA 1.824 58.223 56.287 0.185 0.000 0.927 21 K CB -0.332 32.248 32.500 0.133 0.000 0.714 21 K HN 0.411 nan 8.250 nan 0.000 0.447 22 M N 0.562 120.281 119.600 0.199 0.000 2.108 22 M HA -0.186 4.294 4.480 0.000 0.000 0.261 22 M C 1.812 178.247 176.300 0.225 0.000 1.066 22 M CA 1.716 57.153 55.300 0.228 0.000 1.107 22 M CB 0.063 32.826 32.600 0.271 0.000 1.356 22 M HN 0.085 nan 8.290 nan 0.000 0.406 23 V N -0.593 119.476 119.914 0.259 0.000 2.379 23 V HA -0.256 3.864 4.120 0.000 0.000 0.245 23 V C 2.127 178.365 176.094 0.239 0.000 1.044 23 V CA 1.779 64.237 62.300 0.263 0.000 1.036 23 V CB -1.127 30.867 31.823 0.285 0.000 0.664 23 V HN 0.584 nan 8.190 nan 0.000 0.453 24 Y N 1.612 121.995 120.300 0.138 0.000 2.165 24 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 24 Y C 2.335 178.274 175.900 0.064 0.000 1.155 24 Y CA 2.032 60.200 58.100 0.114 0.000 1.164 24 Y CB -0.367 38.151 38.460 0.097 0.000 0.978 24 Y HN 0.306 nan 8.280 nan 0.000 0.513 25 D N -1.057 119.347 120.400 0.008 0.000 2.178 25 D HA -0.217 4.423 4.640 0.000 0.000 0.202 25 D C 1.924 178.096 176.300 -0.213 0.000 0.974 25 D CA 1.464 55.391 54.000 -0.122 0.000 0.841 25 D CB -0.686 40.114 40.800 -0.000 0.000 0.953 25 D HN 0.534 nan 8.370 nan 0.000 0.478 26 Y N 1.498 121.591 120.300 -0.345 0.000 2.181 26 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 26 Y C 2.068 177.781 175.900 -0.312 0.000 1.146 26 Y CA 1.124 58.917 58.100 -0.511 0.000 1.164 26 Y CB -0.457 37.501 38.460 -0.836 0.000 0.982 26 Y HN -0.037 nan 8.280 nan 0.000 0.515 27 L N 0.618 121.597 121.223 -0.405 0.000 2.023 27 L HA -0.062 4.278 4.340 0.000 0.000 0.205 27 L C 2.176 178.817 176.870 -0.381 0.000 1.073 27 L CA 2.455 57.051 54.840 -0.408 0.000 0.745 27 L CB -1.056 40.923 42.059 -0.134 0.000 0.900 27 L HN 0.236 nan 8.230 nan 0.000 0.435 28 E N 0.168 120.107 120.200 -0.434 0.000 2.285 28 E HA 0.123 4.473 4.350 0.000 0.000 0.194 28 E C 1.072 177.522 176.600 -0.249 0.000 0.997 28 E CA 0.461 56.649 56.400 -0.353 0.000 0.845 28 E CB -0.561 28.759 29.700 -0.634 0.000 0.782 28 E HN 0.528 nan 8.360 nan 0.000 0.491 29 G N -0.593 108.041 108.800 -0.276 0.000 2.630 29 G HA2 0.396 4.356 3.960 0.000 0.000 0.236 29 G HA3 0.396 4.356 3.960 0.000 0.000 0.236 29 G C 0.293 175.097 174.900 -0.160 0.000 1.248 29 G CA 0.021 44.999 45.100 -0.202 0.000 0.844 29 G HN 0.285 nan 8.290 nan 0.000 0.588 30 G N -1.123 107.606 108.800 -0.118 0.000 3.105 30 G HA2 0.778 4.739 3.960 0.000 0.000 0.277 30 G HA3 0.778 4.739 3.960 0.000 0.000 0.277 30 G C -0.583 174.271 174.900 -0.077 0.000 1.375 30 G CA -0.089 44.965 45.100 -0.077 0.000 0.962 30 G HN 1.168 nan 8.290 nan 0.000 0.541 31 A N -0.671 122.123 122.820 -0.043 0.000 2.331 31 A HA 0.647 4.968 4.320 0.000 0.000 0.283 31 A C 0.827 178.388 177.584 -0.038 0.000 1.142 31 A CA 0.584 52.606 52.037 -0.025 0.000 0.812 31 A CB -0.210 18.796 19.000 0.010 0.000 1.074 31 A HN 0.946 nan 8.150 nan 0.000 0.497 32 E N 0.862 121.057 120.200 -0.008 0.000 3.357 32 E HA -0.301 4.049 4.350 0.000 0.000 0.416 32 E C 0.093 176.607 176.600 -0.143 0.000 1.565 32 E CA 1.755 58.145 56.400 -0.016 0.000 1.422 32 E CB -0.939 28.769 29.700 0.014 0.000 1.536 32 E HN 0.806 nan 8.360 nan 0.000 0.459 33 D N 1.769 122.006 120.400 -0.272 0.000 2.350 33 D HA -0.066 4.574 4.640 0.000 0.000 0.216 33 D C 0.026 176.038 176.300 -0.481 0.000 0.968 33 D CA 1.267 54.957 54.000 -0.517 0.000 0.894 33 D CB -0.131 39.999 40.800 -1.117 0.000 0.909 33 D HN 0.386 nan 8.370 nan 0.000 0.520 34 E N -1.052 118.976 120.200 -0.287 0.000 2.553 34 E HA -0.226 4.124 4.350 0.000 0.000 0.264 34 E C -0.032 176.564 176.600 -0.007 0.000 1.068 34 E CA 0.022 56.350 56.400 -0.119 0.000 0.774 34 E CB -1.642 28.008 29.700 -0.083 0.000 1.349 34 E HN 0.419 nan 8.360 nan 0.000 0.404 35 Y N -0.906 119.408 120.300 0.023 0.000 2.519 35 Y HA 0.083 4.633 4.550 0.000 0.000 0.287 35 Y C 2.424 178.357 175.900 0.055 0.000 1.128 35 Y CA 0.994 59.112 58.100 0.031 0.000 1.282 35 Y CB -0.339 38.126 38.460 0.008 0.000 1.027 35 Y HN 0.269 nan 8.280 nan 0.000 0.551 36 G N 0.332 109.239 108.800 0.179 0.000 2.414 36 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 36 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 36 G C 1.782 176.770 174.900 0.146 0.000 1.188 36 G CA 1.763 46.951 45.100 0.147 0.000 0.783 36 G HN 0.337 nan 8.290 nan 0.000 0.537 37 V N -0.504 119.472 119.914 0.103 0.000 2.515 37 V HA 0.003 4.123 4.120 0.000 0.000 0.250 37 V C 2.502 178.656 176.094 0.101 0.000 1.058 37 V CA 2.400 64.751 62.300 0.086 0.000 1.064 37 V CB -0.565 31.290 31.823 0.053 0.000 0.675 37 V HN 0.251 nan 8.190 nan 0.000 0.461 38 K N 0.934 121.410 120.400 0.127 0.000 2.057 38 K HA -0.189 4.131 4.320 0.000 0.000 0.206 38 K C 2.216 178.884 176.600 0.115 0.000 1.050 38 K CA 2.076 58.436 56.287 0.122 0.000 0.935 38 K CB -0.906 31.684 32.500 0.151 0.000 0.715 38 K HN 0.724 nan 8.250 nan 0.000 0.439 39 H N 0.306 119.404 119.070 0.047 0.000 2.353 39 H HA 0.039 4.595 4.556 0.000 0.000 0.300 39 H C 1.472 176.785 175.328 -0.025 0.000 1.090 39 H CA 2.346 58.397 56.048 0.004 0.000 1.327 39 H CB -0.261 29.505 29.762 0.007 0.000 1.383 39 H HN 0.418 nan 8.280 nan 0.000 0.508 40 N N -0.532 118.151 118.700 -0.028 0.000 2.205 40 N HA -0.163 4.577 4.740 0.000 0.000 0.186 40 N C 1.693 177.145 175.510 -0.097 0.000 1.015 40 N CA 0.751 53.741 53.050 -0.099 0.000 0.862 40 N CB 0.152 38.656 38.487 0.030 0.000 0.986 40 N HN 0.279 nan 8.380 nan 0.000 0.429 41 R N 0.925 121.431 120.500 0.010 0.000 2.066 41 R HA -0.002 4.338 4.340 0.000 0.000 0.224 41 R C 1.369 177.710 176.300 0.069 0.000 1.122 41 R CA 0.882 57.054 56.100 0.120 0.000 0.974 41 R CB -0.831 29.528 30.300 0.099 0.000 0.871 41 R HN 0.254 nan 8.270 nan 0.000 0.435 42 D N 0.976 121.350 120.400 -0.043 0.000 2.158 42 D HA -0.134 4.506 4.640 0.000 0.000 0.197 42 D C 1.818 178.013 176.300 -0.174 0.000 0.995 42 D CA 0.772 54.725 54.000 -0.078 0.000 0.846 42 D CB -0.326 40.432 40.800 -0.070 0.000 0.941 42 D HN -0.067 nan 8.370 nan 0.000 0.456 43 V N 0.186 119.865 119.914 -0.392 0.000 2.828 43 V HA -0.238 3.882 4.120 0.000 0.000 0.260 43 V C 1.608 177.517 176.094 -0.308 0.000 1.101 43 V CA 1.211 63.233 62.300 -0.463 0.000 1.123 43 V CB -0.514 30.921 31.823 -0.647 0.000 0.704 43 V HN 0.062 nan 8.190 nan 0.000 0.493 44 F N -0.787 119.142 119.950 -0.036 0.000 2.456 44 F HA -0.002 4.525 4.527 0.000 0.000 0.298 44 F C 2.301 178.133 175.800 0.053 0.000 1.104 44 F CA 0.714 58.753 58.000 0.066 0.000 1.435 44 F CB -0.283 38.684 39.000 -0.055 0.000 1.078 44 F HN 0.182 nan 8.300 nan 0.000 0.546 45 Q N 0.294 120.146 119.800 0.087 0.000 2.482 45 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 45 Q C 1.332 177.274 176.000 -0.097 0.000 0.961 45 Q CA 0.604 56.412 55.803 0.009 0.000 0.945 45 Q CB -0.370 28.360 28.738 -0.014 0.000 1.012 45 Q HN 0.566 nan 8.270 nan 0.000 0.515 46 Q N -1.107 118.556 119.800 -0.228 0.000 2.403 46 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 46 Q C -0.324 175.275 176.000 -0.669 0.000 0.932 46 Q CA 0.213 55.692 55.803 -0.540 0.000 0.945 46 Q CB 0.529 28.730 28.738 -0.896 0.000 1.045 46 Q HN 0.229 nan 8.270 nan 0.000 0.511 47 W N 0.698 121.943 121.300 -0.091 0.000 3.042 47 W HA 0.458 5.118 4.660 0.000 0.000 0.337 47 W C -0.140 176.255 176.519 -0.206 0.000 1.086 47 W CA -0.726 56.546 57.345 -0.121 0.000 1.236 47 W CB 1.229 30.617 29.460 -0.119 0.000 1.381 47 W HN -0.093 nan 8.180 nan 0.000 0.472 48 R N 1.053 121.569 120.500 0.025 0.000 2.892 48 R HA 0.652 4.992 4.340 0.000 0.000 0.265 48 R C -0.905 175.346 176.300 -0.081 0.000 1.025 48 R CA -1.047 54.998 56.100 -0.092 0.000 0.982 48 R CB 1.919 32.222 30.300 0.004 0.000 1.185 48 R HN 0.099 nan 8.270 nan 0.000 0.484 49 F N 0.953 120.981 119.950 0.130 0.000 2.385 49 F HA 0.329 4.856 4.527 0.000 0.000 0.336 49 F C 0.622 176.487 175.800 0.108 0.000 1.100 49 F CA -0.308 57.769 58.000 0.128 0.000 1.116 49 F CB 0.978 40.043 39.000 0.110 0.000 1.166 49 F HN 0.072 nan 8.300 nan 0.000 0.511 50 K N 3.575 124.183 120.400 0.348 0.000 2.624 50 K HA 0.321 4.641 4.320 0.000 0.000 0.200 50 K C -2.639 174.065 176.600 0.173 0.000 1.036 50 K CA -1.709 54.693 56.287 0.192 0.000 1.029 50 K CB 0.947 33.520 32.500 0.120 0.000 1.317 50 K HN 0.244 nan 8.250 nan 0.000 0.555 51 P HA -0.066 nan 4.420 nan 0.000 0.266 51 P C -0.842 176.505 177.300 0.078 0.000 1.193 51 P CA 0.070 63.249 63.100 0.132 0.000 0.770 51 P CB 0.550 32.296 31.700 0.077 0.000 0.836 52 K N 3.573 124.028 120.400 0.091 0.000 2.292 52 K HA 0.302 4.622 4.320 0.000 0.000 0.270 52 K C 0.294 176.919 176.600 0.042 0.000 1.062 52 K CA -0.690 55.614 56.287 0.028 0.000 0.916 52 K CB 0.919 33.422 32.500 0.004 0.000 1.166 52 K HN 0.293 nan 8.250 nan 0.000 0.458 53 R N 1.441 121.954 120.500 0.023 0.000 2.649 53 R HA 0.218 4.558 4.340 0.000 0.000 0.270 53 R C 0.811 177.121 176.300 0.016 0.000 1.105 53 R CA -0.565 55.547 56.100 0.020 0.000 1.193 53 R CB -0.067 30.242 30.300 0.015 0.000 1.120 53 R HN 0.663 nan 8.270 nan 0.000 0.561 54 L N -0.636 120.595 121.223 0.013 0.000 3.737 54 L HA -0.231 4.109 4.340 0.000 0.000 0.418 54 L C -0.598 176.280 176.870 0.013 0.000 1.216 54 L CA 0.140 54.986 54.840 0.010 0.000 0.915 54 L CB -1.514 40.549 42.059 0.007 0.000 1.834 54 L HN 0.189 nan 8.230 nan 0.000 0.943 55 V N -0.942 118.983 119.914 0.018 0.000 2.547 55 V HA 0.310 4.430 4.120 0.000 0.000 0.299 55 V C 0.436 176.539 176.094 0.014 0.000 1.040 55 V CA -0.548 61.766 62.300 0.022 0.000 0.913 55 V CB 1.993 33.840 31.823 0.039 0.000 0.992 55 V HN 0.137 nan 8.190 nan 0.000 0.449 56 D N 3.192 123.599 120.400 0.011 0.000 2.346 56 D HA 0.148 4.788 4.640 0.000 0.000 0.260 56 D C 0.480 176.781 176.300 0.003 0.000 1.252 56 D CA 0.049 54.053 54.000 0.005 0.000 0.895 56 D CB 1.417 42.219 40.800 0.004 0.000 1.097 56 D HN 0.425 nan 8.370 nan 0.000 0.489 57 V N 1.560 121.472 119.914 -0.003 0.000 3.070 57 V HA 0.141 4.261 4.120 0.000 0.000 0.345 57 V C 1.447 177.533 176.094 -0.013 0.000 1.403 57 V CA 0.346 62.640 62.300 -0.010 0.000 1.155 57 V CB -0.362 31.452 31.823 -0.016 0.000 1.140 57 V HN 0.448 nan 8.190 nan 0.000 0.505 58 S N 0.552 116.246 115.700 -0.009 0.000 2.474 58 S HA 0.103 4.573 4.470 0.000 0.000 0.235 58 S C 0.999 175.592 174.600 -0.011 0.000 0.997 58 S CA 0.412 58.606 58.200 -0.010 0.000 0.949 58 S CB -0.317 62.879 63.200 -0.007 0.000 0.766 58 S HN 0.723 nan 8.310 nan 0.000 0.517 59 R N 1.255 121.748 120.500 -0.012 0.000 2.407 59 R HA 0.443 4.783 4.340 0.000 0.000 0.298 59 R C -0.834 175.455 176.300 -0.017 0.000 1.166 59 R CA -0.287 55.805 56.100 -0.013 0.000 1.006 59 R CB 1.265 31.559 30.300 -0.010 0.000 1.145 59 R HN 0.265 nan 8.270 nan 0.000 0.538 60 R N 0.590 121.076 120.500 -0.022 0.000 2.643 60 R HA 0.501 4.841 4.340 0.000 0.000 0.272 60 R C -0.423 175.859 176.300 -0.030 0.000 0.995 60 R CA -0.755 55.327 56.100 -0.030 0.000 1.032 60 R CB 2.109 32.386 30.300 -0.038 0.000 1.126 60 R HN 0.243 nan 8.270 nan 0.000 0.505 61 S N 1.495 117.174 115.700 -0.034 0.000 2.672 61 S HA 0.295 4.765 4.470 0.000 0.000 0.291 61 S C -0.305 174.270 174.600 -0.040 0.000 1.145 61 S CA -0.588 57.593 58.200 -0.032 0.000 1.013 61 S CB 0.929 64.114 63.200 -0.026 0.000 1.017 61 S HN 0.468 nan 8.310 nan 0.000 0.487 62 L N 3.699 124.897 121.223 -0.041 0.000 2.607 62 L HA 0.402 4.742 4.340 0.000 0.000 0.228 62 L C 1.295 178.140 176.870 -0.042 0.000 1.123 62 L CA 0.509 55.321 54.840 -0.047 0.000 0.890 62 L CB -0.397 41.633 42.059 -0.049 0.000 1.103 62 L HN 0.697 nan 8.230 nan 0.000 0.468 63 Q N 0.544 120.324 119.800 -0.034 0.000 2.330 63 Q HA 0.466 4.806 4.340 0.000 0.000 0.279 63 Q C -0.328 175.657 176.000 -0.025 0.000 1.024 63 Q CA 0.363 56.150 55.803 -0.028 0.000 0.900 63 Q CB 0.768 29.494 28.738 -0.021 0.000 1.221 63 Q HN 0.347 nan 8.270 nan 0.000 0.396 64 A N 3.691 126.499 122.820 -0.022 0.000 2.599 64 A HA 0.456 4.776 4.320 0.000 0.000 0.290 64 A C -1.564 176.017 177.584 -0.004 0.000 1.101 64 A CA -0.763 51.265 52.037 -0.016 0.000 0.674 64 A CB 1.569 20.554 19.000 -0.024 0.000 1.277 64 A HN 0.744 nan 8.150 nan 0.000 0.419 65 E N 0.179 120.381 120.200 0.004 0.000 2.151 65 E HA 0.532 4.882 4.350 0.000 0.000 0.275 65 E C -1.365 175.254 176.600 0.031 0.000 0.936 65 E CA -0.531 55.880 56.400 0.019 0.000 0.777 65 E CB 1.973 31.684 29.700 0.018 0.000 1.108 65 E HN 0.357 nan 8.360 nan 0.000 0.401 66 V N 5.723 125.671 119.914 0.057 0.000 2.409 66 V HA 0.166 4.286 4.120 0.000 0.000 0.291 66 V C 0.508 176.675 176.094 0.120 0.000 1.020 66 V CA -0.559 61.796 62.300 0.093 0.000 0.848 66 V CB 0.923 32.816 31.823 0.118 0.000 0.990 66 V HN 0.810 nan 8.190 nan 0.000 0.430 67 L N 4.905 126.184 121.223 0.094 0.000 3.737 67 L HA -0.276 4.064 4.340 0.000 0.000 0.418 67 L C 1.396 178.295 176.870 0.048 0.000 1.216 67 L CA 0.638 55.517 54.840 0.066 0.000 0.915 67 L CB -1.884 40.212 42.059 0.061 0.000 1.834 67 L HN 1.149 nan 8.230 nan 0.000 0.943 68 G N -0.401 108.425 108.800 0.042 0.000 2.179 68 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 68 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 68 G C 0.214 175.133 174.900 0.031 0.000 0.977 68 G CA 0.791 45.908 45.100 0.029 0.000 0.641 68 G HN 0.535 nan 8.290 nan 0.000 0.533 69 K N 0.466 120.895 120.400 0.049 0.000 2.235 69 K HA 0.585 4.905 4.320 0.000 0.000 0.266 69 K C 0.529 177.156 176.600 0.046 0.000 0.980 69 K CA -1.019 55.297 56.287 0.048 0.000 0.849 69 K CB 0.775 33.318 32.500 0.071 0.000 1.098 69 K HN 0.243 nan 8.250 nan 0.000 0.445 70 R N 3.135 123.652 120.500 0.027 0.000 2.491 70 R HA 0.064 4.404 4.340 0.000 0.000 0.283 70 R C -0.708 175.601 176.300 0.014 0.000 1.072 70 R CA 0.123 56.232 56.100 0.016 0.000 1.048 70 R CB 0.639 30.943 30.300 0.006 0.000 0.983 70 R HN 0.801 nan 8.270 nan 0.000 0.450 71 Q N 1.401 121.202 119.800 0.002 0.000 2.501 71 Q HA 0.237 4.577 4.340 0.000 0.000 0.288 71 Q C 0.155 176.140 176.000 -0.024 0.000 1.051 71 Q CA -0.663 55.133 55.803 -0.011 0.000 0.788 71 Q CB 1.741 30.467 28.738 -0.019 0.000 1.469 71 Q HN 0.660 nan 8.270 nan 0.000 0.416 72 S N 0.771 116.452 115.700 -0.032 0.000 2.419 72 S HA -0.098 4.372 4.470 0.000 0.000 0.235 72 S C 0.900 175.474 174.600 -0.043 0.000 1.019 72 S CA 1.548 59.726 58.200 -0.036 0.000 0.982 72 S CB -0.710 62.467 63.200 -0.039 0.000 0.789 72 S HN 0.671 nan 8.310 nan 0.000 0.490 73 M N -2.991 116.577 119.600 -0.053 0.000 2.605 73 M HA 0.448 4.928 4.480 0.000 0.000 0.281 73 M C -3.395 172.861 176.300 -0.073 0.000 1.166 73 M CA -1.812 53.452 55.300 -0.061 0.000 0.875 73 M CB 1.221 33.782 32.600 -0.065 0.000 1.732 73 M HN -0.332 nan 8.290 nan 0.000 0.504 74 P HA 0.220 nan 4.420 nan 0.000 0.277 74 P C -1.099 176.124 177.300 -0.129 0.000 1.617 74 P CA 0.688 63.735 63.100 -0.089 0.000 0.829 74 P CB -0.395 31.258 31.700 -0.078 0.000 1.774 75 L N -0.554 120.584 121.223 -0.141 0.000 2.283 75 L HA 0.629 4.969 4.340 0.000 0.000 0.259 75 L C -0.413 176.329 176.870 -0.215 0.000 1.027 75 L CA -1.222 53.511 54.840 -0.179 0.000 0.828 75 L CB 1.769 43.737 42.059 -0.152 0.000 1.380 75 L HN -0.214 nan 8.230 nan 0.000 0.425 76 L N 1.037 122.111 121.223 -0.248 0.000 2.556 76 L HA 0.439 4.779 4.340 0.000 0.000 0.257 76 L C -0.803 175.913 176.870 -0.256 0.000 0.955 76 L CA -0.042 54.613 54.840 -0.309 0.000 0.850 76 L CB 2.244 44.027 42.059 -0.460 0.000 1.398 76 L HN 0.326 nan 8.230 nan 0.000 0.412 77 I N 1.948 122.387 120.570 -0.217 0.000 2.301 77 I HA 0.362 4.532 4.170 0.000 0.000 0.292 77 I C 0.995 176.939 176.117 -0.289 0.000 1.046 77 I CA -0.122 61.088 61.300 -0.151 0.000 1.282 77 I CB 1.012 39.047 38.000 0.059 0.000 1.409 77 I HN 0.748 nan 8.210 nan 0.000 0.484 78 G N 8.108 116.748 108.800 -0.267 0.000 2.634 78 G HA2 0.287 4.247 3.960 0.000 0.000 0.255 78 G HA3 0.287 4.247 3.960 0.000 0.000 0.255 78 G C -2.476 172.227 174.900 -0.329 0.000 1.205 78 G CA -0.881 44.039 45.100 -0.301 0.000 0.884 78 G HN 0.401 nan 8.290 nan 0.000 0.549 79 P HA 0.209 nan 4.420 nan 0.000 0.276 79 P C -0.418 176.765 177.300 -0.195 0.000 1.253 79 P CA 0.122 63.041 63.100 -0.301 0.000 0.766 79 P CB 0.873 32.379 31.700 -0.323 0.000 0.845 80 T N 0.075 114.569 114.554 -0.099 0.000 2.916 80 T HA 0.682 5.032 4.350 0.000 0.000 0.298 80 T C -0.272 174.484 174.700 0.095 0.000 1.031 80 T CA -0.915 61.178 62.100 -0.012 0.000 0.993 80 T CB 1.585 70.441 68.868 -0.019 0.000 1.045 80 T HN 0.408 nan 8.240 nan 0.000 0.454 81 A N 3.513 126.435 122.820 0.170 0.000 2.322 81 A HA 0.692 5.012 4.320 0.000 0.000 0.269 81 A C 1.120 178.874 177.584 0.284 0.000 1.094 81 A CA -0.861 51.322 52.037 0.243 0.000 0.807 81 A CB -0.467 18.716 19.000 0.305 0.000 1.047 81 A HN 1.574 nan 8.150 nan 0.000 0.487 82 L N 0.474 121.827 121.223 0.217 0.000 3.717 82 L HA -0.295 4.045 4.340 0.000 0.000 0.414 82 L C 1.064 178.052 176.870 0.197 0.000 1.228 82 L CA 0.644 55.581 54.840 0.162 0.000 0.918 82 L CB -2.290 39.808 42.059 0.065 0.000 1.865 82 L HN 0.983 nan 8.230 nan 0.000 0.922 83 N N 0.382 119.204 118.700 0.203 0.000 2.289 83 N HA -0.104 4.636 4.740 0.000 0.000 0.184 83 N C 1.861 177.500 175.510 0.215 0.000 1.016 83 N CA 0.971 54.148 53.050 0.212 0.000 0.872 83 N CB -0.068 38.544 38.487 0.210 0.000 0.973 83 N HN 0.620 nan 8.380 nan 0.000 0.433 84 G N 0.251 109.157 108.800 0.177 0.000 2.625 84 G HA2 -0.063 3.897 3.960 0.000 0.000 0.214 84 G HA3 -0.063 3.897 3.960 0.000 0.000 0.214 84 G C 1.317 176.327 174.900 0.183 0.000 1.132 84 G CA 0.600 45.805 45.100 0.176 0.000 0.782 84 G HN 0.352 nan 8.290 nan 0.000 0.538 85 A N -0.005 122.906 122.820 0.152 0.000 2.081 85 A HA 0.388 4.708 4.320 0.000 0.000 0.214 85 A C 2.182 179.921 177.584 0.258 0.000 1.158 85 A CA 0.258 52.390 52.037 0.158 0.000 0.724 85 A CB -0.028 19.015 19.000 0.072 0.000 0.826 85 A HN 0.330 nan 8.150 nan 0.000 0.463 86 L N -2.565 118.829 121.223 0.285 0.000 2.307 86 L HA 0.167 4.507 4.340 0.000 0.000 0.211 86 L C 0.838 177.972 176.870 0.439 0.000 1.099 86 L CA 0.215 55.255 54.840 0.334 0.000 0.816 86 L CB 0.085 42.328 42.059 0.307 0.000 0.952 86 L HN 0.624 nan 8.230 nan 0.000 0.455 87 W N 0.343 121.738 121.300 0.157 0.000 3.464 87 W HA 0.237 4.897 4.660 0.000 0.000 0.292 87 W C -3.018 173.579 176.519 0.130 0.000 1.262 87 W CA -1.541 55.883 57.345 0.132 0.000 1.202 87 W CB 1.333 30.856 29.460 0.105 0.000 1.334 87 W HN -0.346 nan 8.180 nan 0.000 0.561 88 P HA -0.029 nan 4.420 nan 0.000 0.260 88 P C -0.432 176.998 177.300 0.216 0.000 1.185 88 P CA 1.568 64.675 63.100 0.012 0.000 0.763 88 P CB 0.210 31.797 31.700 -0.189 0.000 0.776 89 K N 2.084 122.594 120.400 0.184 0.000 3.096 89 K HA -0.210 4.110 4.320 0.000 0.000 0.266 89 K C 1.379 178.095 176.600 0.193 0.000 1.043 89 K CA 0.437 56.823 56.287 0.165 0.000 0.758 89 K CB -2.070 30.508 32.500 0.130 0.000 1.260 89 K HN 0.727 nan 8.250 nan 0.000 0.481 90 G N 1.535 110.479 108.800 0.240 0.000 2.469 90 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 90 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 90 G C 1.118 176.087 174.900 0.115 0.000 1.150 90 G CA 1.355 46.587 45.100 0.220 0.000 0.763 90 G HN 0.423 nan 8.290 nan 0.000 0.561 91 D N 0.087 120.560 120.400 0.122 0.000 2.104 91 D HA -0.119 4.521 4.640 0.000 0.000 0.194 91 D C 2.394 178.603 176.300 -0.152 0.000 0.994 91 D CA 0.957 55.008 54.000 0.085 0.000 0.830 91 D CB -0.243 40.659 40.800 0.170 0.000 0.959 91 D HN 0.278 nan 8.370 nan 0.000 0.452 92 L N 0.896 122.074 121.223 -0.074 0.000 2.109 92 L HA 0.013 4.353 4.340 0.000 0.000 0.207 92 L C 2.187 178.961 176.870 -0.160 0.000 1.086 92 L CA 1.418 56.180 54.840 -0.131 0.000 0.760 92 L CB -0.649 41.391 42.059 -0.032 0.000 0.910 92 L HN -0.066 nan 8.230 nan 0.000 0.437 93 A N -0.539 122.234 122.820 -0.079 0.000 1.940 93 A HA -0.173 4.147 4.320 0.000 0.000 0.219 93 A C 2.238 179.722 177.584 -0.167 0.000 1.176 93 A CA 2.045 54.030 52.037 -0.087 0.000 0.631 93 A CB -0.783 18.192 19.000 -0.042 0.000 0.814 93 A HN 0.494 nan 8.150 nan 0.000 0.446 94 L N -1.014 120.080 121.223 -0.215 0.000 2.023 94 L HA -0.118 4.222 4.340 0.000 0.000 0.205 94 L C 3.118 179.714 176.870 -0.456 0.000 1.073 94 L CA 0.988 55.684 54.840 -0.240 0.000 0.745 94 L CB -0.610 41.410 42.059 -0.067 0.000 0.900 94 L HN 0.398 nan 8.230 nan 0.000 0.435 95 A N 0.052 122.284 122.820 -0.980 0.000 1.948 95 A HA -0.243 4.078 4.320 0.000 0.000 0.220 95 A C 2.385 179.763 177.584 -0.342 0.000 1.177 95 A CA 1.767 53.254 52.037 -0.918 0.000 0.636 95 A CB -0.539 17.927 19.000 -0.890 0.000 0.815 95 A HN 0.341 nan 8.150 nan 0.000 0.449 96 R N -1.070 119.273 120.500 -0.262 0.000 2.119 96 R HA 0.060 4.400 4.340 0.000 0.000 0.222 96 R C 2.416 178.645 176.300 -0.119 0.000 1.088 96 R CA 0.935 56.945 56.100 -0.150 0.000 0.984 96 R CB -0.288 29.944 30.300 -0.114 0.000 0.884 96 R HN 0.520 nan 8.270 nan 0.000 0.447 97 A N 0.940 123.682 122.820 -0.131 0.000 1.929 97 A HA 0.007 4.327 4.320 0.000 0.000 0.216 97 A C 2.275 179.808 177.584 -0.085 0.000 1.176 97 A CA 1.335 53.310 52.037 -0.104 0.000 0.628 97 A CB -0.374 18.558 19.000 -0.114 0.000 0.816 97 A HN 0.352 nan 8.150 nan 0.000 0.444 98 A N -0.743 122.031 122.820 -0.078 0.000 1.877 98 A HA -0.087 4.233 4.320 0.000 0.000 0.216 98 A C 2.295 179.848 177.584 -0.052 0.000 1.186 98 A CA 2.280 54.290 52.037 -0.045 0.000 0.620 98 A CB -1.298 17.722 19.000 0.033 0.000 0.822 98 A HN 0.395 nan 8.150 nan 0.000 0.443 99 T N -0.242 114.278 114.554 -0.057 0.000 2.788 99 T HA -0.110 4.240 4.350 0.000 0.000 0.268 99 T C 1.915 176.586 174.700 -0.048 0.000 1.044 99 T CA 1.685 63.755 62.100 -0.049 0.000 1.139 99 T CB -0.154 68.681 68.868 -0.054 0.000 0.867 99 T HN 0.494 nan 8.240 nan 0.000 0.454 100 K N 0.743 121.110 120.400 -0.056 0.000 2.155 100 K HA 0.129 4.449 4.320 0.000 0.000 0.203 100 K C 2.360 178.931 176.600 -0.048 0.000 1.052 100 K CA 0.917 57.175 56.287 -0.050 0.000 0.948 100 K CB -0.087 32.380 32.500 -0.054 0.000 0.728 100 K HN 0.260 nan 8.250 nan 0.000 0.448 101 A N 0.043 122.830 122.820 -0.055 0.000 2.169 101 A HA 0.147 4.467 4.320 0.000 0.000 0.212 101 A C 1.326 178.879 177.584 -0.051 0.000 1.153 101 A CA 0.946 52.950 52.037 -0.055 0.000 0.756 101 A CB -0.168 18.792 19.000 -0.066 0.000 0.813 101 A HN 0.401 nan 8.150 nan 0.000 0.471 102 G N -0.567 108.205 108.800 -0.047 0.000 2.132 102 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 102 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 102 G C 0.148 175.018 174.900 -0.049 0.000 0.989 102 G CA 0.357 45.432 45.100 -0.041 0.000 0.676 102 G HN 1.362 nan 8.290 nan 0.000 0.522 103 I N -2.952 117.579 120.570 -0.066 0.000 2.957 103 I HA 0.858 5.028 4.170 0.000 0.000 0.310 103 I C -2.575 173.471 176.117 -0.119 0.000 1.063 103 I CA -3.380 57.860 61.300 -0.099 0.000 1.033 103 I CB 1.941 39.868 38.000 -0.123 0.000 1.230 103 I HN -0.135 nan 8.210 nan 0.000 0.447 104 P HA 0.249 nan 4.420 nan 0.000 0.274 104 P C -1.401 175.740 177.300 -0.265 0.000 1.246 104 P CA 0.053 62.960 63.100 -0.322 0.000 0.795 104 P CB 0.369 31.590 31.700 -0.799 0.000 1.006 105 F N 1.201 120.961 119.950 -0.316 0.000 2.529 105 F HA 0.505 5.032 4.527 0.000 0.000 0.320 105 F C -1.447 174.282 175.800 -0.118 0.000 1.118 105 F CA -0.946 56.936 58.000 -0.197 0.000 0.915 105 F CB 1.376 40.322 39.000 -0.090 0.000 1.161 105 F HN -0.056 nan 8.300 nan 0.000 0.445 106 V N 7.348 126.643 119.914 -1.031 0.000 2.347 106 V HA 0.312 4.432 4.120 0.000 0.000 0.280 106 V C -0.413 175.212 176.094 -0.782 0.000 1.021 106 V CA -0.779 61.170 62.300 -0.585 0.000 0.847 106 V CB 1.099 32.709 31.823 -0.356 0.000 0.990 106 V HN 0.715 nan 8.190 nan 0.000 0.444 107 L N 4.813 125.914 121.223 -0.205 0.000 2.367 107 L HA 0.417 4.757 4.340 0.000 0.000 0.275 107 L C 0.702 177.568 176.870 -0.008 0.000 1.129 107 L CA 1.017 55.909 54.840 0.087 0.000 0.839 107 L CB 1.479 43.831 42.059 0.488 0.000 1.133 107 L HN 0.743 nan 8.230 nan 0.000 0.453 108 S N 2.572 118.270 115.700 -0.002 0.000 2.601 108 S HA 0.165 4.635 4.470 0.000 0.000 0.271 108 S C 1.235 175.863 174.600 0.045 0.000 1.305 108 S CA 0.014 58.168 58.200 -0.076 0.000 1.022 108 S CB 1.122 64.331 63.200 0.014 0.000 0.940 108 S HN 0.854 nan 8.310 nan 0.000 0.525 109 T N 3.603 118.112 114.554 -0.075 0.000 2.788 109 T HA -0.022 4.328 4.350 0.000 0.000 0.268 109 T C 1.099 175.985 174.700 0.311 0.000 1.044 109 T CA 1.503 63.688 62.100 0.142 0.000 1.139 109 T CB -0.322 68.637 68.868 0.152 0.000 0.867 109 T HN 0.747 nan 8.240 nan 0.000 0.454 110 A N 2.220 125.246 122.820 0.342 0.000 3.163 110 A HA 0.512 4.832 4.320 0.000 0.000 0.283 110 A C 0.902 178.638 177.584 0.254 0.000 1.412 110 A CA -0.646 51.607 52.037 0.361 0.000 1.053 110 A CB -0.368 18.839 19.000 0.344 0.000 1.082 110 A HN 0.434 nan 8.150 nan 0.000 0.639 111 S N -0.393 115.444 115.700 0.229 0.000 2.652 111 S HA 0.266 4.736 4.470 0.000 0.000 0.270 111 S C 0.571 175.273 174.600 0.171 0.000 1.243 111 S CA -0.676 57.644 58.200 0.201 0.000 0.999 111 S CB 0.687 64.020 63.200 0.221 0.000 0.973 111 S HN 0.395 nan 8.310 nan 0.000 0.544 112 N N -0.130 118.659 118.700 0.149 0.000 2.353 112 N HA 0.180 4.920 4.740 0.000 0.000 0.185 112 N C -0.208 175.368 175.510 0.110 0.000 1.098 112 N CA 0.290 53.407 53.050 0.113 0.000 0.872 112 N CB -0.013 38.529 38.487 0.092 0.000 0.970 112 N HN 0.650 nan 8.380 nan 0.000 0.467 113 M N 0.691 120.367 119.600 0.127 0.000 2.535 113 M HA 0.239 4.719 4.480 0.000 0.000 0.314 113 M C -0.285 176.083 176.300 0.114 0.000 1.153 113 M CA -0.581 54.786 55.300 0.113 0.000 0.924 113 M CB 1.817 34.487 32.600 0.116 0.000 1.710 113 M HN -0.040 nan 8.290 nan 0.000 0.451 114 S N 3.155 118.906 115.700 0.084 0.000 2.617 114 S HA 0.321 4.791 4.470 0.000 0.000 0.269 114 S C 1.098 175.735 174.600 0.062 0.000 1.292 114 S CA -0.721 57.510 58.200 0.052 0.000 1.010 114 S CB 0.598 63.812 63.200 0.024 0.000 0.944 114 S HN 0.798 nan 8.310 nan 0.000 0.536 115 I N 1.048 121.599 120.570 -0.032 0.000 2.300 115 I HA -0.258 3.912 4.170 0.000 0.000 0.252 115 I C 2.130 178.315 176.117 0.113 0.000 1.119 115 I CA 1.723 62.971 61.300 -0.087 0.000 1.384 115 I CB -0.546 37.176 38.000 -0.465 0.000 1.062 115 I HN 0.692 nan 8.210 nan 0.000 0.426 116 E N 0.417 120.655 120.200 0.064 0.000 2.075 116 E HA -0.123 4.228 4.350 0.000 0.000 0.190 116 E C 1.768 178.427 176.600 0.098 0.000 0.969 116 E CA 0.754 57.211 56.400 0.096 0.000 0.815 116 E CB -0.327 29.405 29.700 0.054 0.000 0.776 116 E HN 0.337 nan 8.360 nan 0.000 0.457 117 D N 0.602 121.050 120.400 0.080 0.000 2.149 117 D HA -0.157 4.483 4.640 0.000 0.000 0.198 117 D C 1.927 178.272 176.300 0.076 0.000 0.990 117 D CA 0.791 54.833 54.000 0.070 0.000 0.839 117 D CB -0.145 40.694 40.800 0.064 0.000 0.948 117 D HN 0.074 nan 8.370 nan 0.000 0.460 118 L N 1.017 122.308 121.223 0.112 0.000 2.023 118 L HA -0.013 4.327 4.340 0.000 0.000 0.205 118 L C 2.214 179.128 176.870 0.073 0.000 1.073 118 L CA 1.695 56.598 54.840 0.105 0.000 0.745 118 L CB -0.727 41.447 42.059 0.191 0.000 0.900 118 L HN -0.038 nan 8.230 nan 0.000 0.435 119 A N -0.590 122.299 122.820 0.115 0.000 2.076 119 A HA -0.256 4.064 4.320 0.000 0.000 0.220 119 A C 2.499 180.097 177.584 0.023 0.000 1.160 119 A CA 1.914 53.969 52.037 0.031 0.000 0.653 119 A CB -0.690 18.388 19.000 0.130 0.000 0.801 119 A HN 0.555 nan 8.150 nan 0.000 0.455 120 R N -0.823 119.702 120.500 0.043 0.000 2.112 120 R HA 0.042 4.383 4.340 0.000 0.000 0.216 120 R C 1.563 177.872 176.300 0.015 0.000 1.080 120 R CA 1.030 57.147 56.100 0.029 0.000 0.996 120 R CB -0.106 30.217 30.300 0.038 0.000 0.902 120 R HN 0.594 nan 8.270 nan 0.000 0.449 121 Q N -0.827 118.981 119.800 0.014 0.000 2.319 121 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 121 Q C -0.462 175.528 176.000 -0.017 0.000 0.896 121 Q CA -0.231 55.573 55.803 0.001 0.000 0.942 121 Q CB 1.117 29.859 28.738 0.007 0.000 1.083 121 Q HN 0.178 nan 8.270 nan 0.000 0.510 122 C N 0.736 120.021 119.300 -0.025 0.000 2.880 122 C HA 0.274 4.734 4.460 0.000 0.000 0.320 122 C C -0.823 174.140 174.990 -0.045 0.000 1.176 122 C CA -0.553 58.438 59.018 -0.045 0.000 1.390 122 C CB 1.466 29.164 27.740 -0.069 0.000 1.846 122 C HN 0.612 nan 8.230 nan 0.000 0.478 123 D N 1.972 122.346 120.400 -0.042 0.000 2.501 123 D HA 0.313 4.953 4.640 0.000 0.000 0.224 123 D C 0.759 177.038 176.300 -0.034 0.000 1.202 123 D CA 0.036 54.013 54.000 -0.037 0.000 0.829 123 D CB 0.258 41.042 40.800 -0.026 0.000 1.023 123 D HN 0.747 nan 8.370 nan 0.000 0.499 124 G N -0.376 108.403 108.800 -0.035 0.000 2.535 124 G HA2 0.192 4.152 3.960 0.000 0.000 0.282 124 G HA3 0.192 4.152 3.960 0.000 0.000 0.282 124 G C -0.436 174.465 174.900 0.001 0.000 1.350 124 G CA -0.605 44.484 45.100 -0.018 0.000 1.039 124 G HN 0.112 nan 8.290 nan 0.000 0.509 125 D N -0.029 120.392 120.400 0.034 0.000 2.338 125 D HA 0.197 4.837 4.640 0.000 0.000 0.255 125 D C -0.074 176.315 176.300 0.149 0.000 1.237 125 D CA 0.126 54.190 54.000 0.107 0.000 0.883 125 D CB 0.235 41.121 40.800 0.144 0.000 1.087 125 D HN 0.087 nan 8.370 nan 0.000 0.485 126 L N 3.873 125.186 121.223 0.150 0.000 2.313 126 L HA 0.449 4.789 4.340 0.000 0.000 0.283 126 L C -0.464 176.725 176.870 0.533 0.000 1.013 126 L CA -1.054 53.883 54.840 0.161 0.000 0.816 126 L CB 1.291 43.128 42.059 -0.370 0.000 1.236 126 L HN 0.267 nan 8.230 nan 0.000 0.419 127 W N 2.568 124.009 121.300 0.234 0.000 2.639 127 W HA 0.493 5.153 4.660 0.000 0.000 0.347 127 W C -0.584 176.143 176.519 0.347 0.000 1.067 127 W CA -0.986 56.509 57.345 0.250 0.000 1.218 127 W CB 1.330 30.807 29.460 0.028 0.000 1.393 127 W HN 0.096 nan 8.180 nan 0.000 0.557 128 F N 3.352 123.414 119.950 0.187 0.000 2.493 128 F HA 0.325 4.852 4.527 0.000 0.000 0.329 128 F C -0.155 175.520 175.800 -0.209 0.000 1.126 128 F CA -1.101 56.829 58.000 -0.117 0.000 0.937 128 F CB 1.290 40.034 39.000 -0.426 0.000 1.146 128 F HN 0.185 nan 8.300 nan 0.000 0.442 129 Q N 6.876 126.119 119.800 -0.929 0.000 2.274 129 Q HA 0.356 4.696 4.340 0.000 0.000 0.256 129 Q C -1.960 173.201 176.000 -1.398 0.000 0.927 129 Q CA -0.687 54.577 55.803 -0.899 0.000 0.939 129 Q CB 1.673 30.039 28.738 -0.621 0.000 1.201 129 Q HN 0.869 nan 8.270 nan 0.000 0.426 130 L N 5.333 125.954 121.223 -1.003 0.000 2.307 130 L HA 0.460 4.800 4.340 0.000 0.000 0.284 130 L C -1.831 174.786 176.870 -0.423 0.000 1.023 130 L CA -0.414 53.993 54.840 -0.722 0.000 0.810 130 L CB 1.067 42.871 42.059 -0.424 0.000 1.231 130 L HN 0.493 nan 8.230 nan 0.000 0.423 131 Y N 3.715 123.900 120.300 -0.193 0.000 2.393 131 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 131 Y C -0.372 175.503 175.900 -0.042 0.000 0.988 131 Y CA -1.020 57.018 58.100 -0.103 0.000 1.078 131 Y CB 2.214 40.677 38.460 0.006 0.000 1.203 131 Y HN 0.282 nan 8.280 nan 0.000 0.453 132 V N 6.382 126.345 119.914 0.081 0.000 2.294 132 V HA 0.155 4.275 4.120 0.000 0.000 0.272 132 V C 0.243 176.401 176.094 0.108 0.000 1.027 132 V CA -0.217 62.125 62.300 0.070 0.000 0.823 132 V CB 0.411 32.202 31.823 -0.054 0.000 1.030 132 V HN 0.697 nan 8.190 nan 0.000 0.457 133 I N 2.473 123.151 120.570 0.180 0.000 2.556 133 I HA 0.173 4.343 4.170 0.000 0.000 0.251 133 I C 0.821 177.057 176.117 0.199 0.000 1.105 133 I CA 0.788 62.178 61.300 0.150 0.000 1.436 133 I CB -0.164 37.928 38.000 0.153 0.000 1.139 133 I HN 0.643 nan 8.210 nan 0.000 0.438 134 H N 0.755 119.895 119.070 0.117 0.000 2.658 134 H HA 0.439 4.995 4.556 0.000 0.000 0.337 134 H C 0.831 176.208 175.328 0.081 0.000 1.009 134 H CA -0.774 55.323 56.048 0.082 0.000 1.231 134 H CB 1.241 31.057 29.762 0.089 0.000 1.508 134 H HN -0.168 nan 8.280 nan 0.000 0.517 135 R N 2.724 123.027 120.500 -0.329 0.000 2.113 135 R HA -0.196 4.144 4.340 0.000 0.000 0.244 135 R C 1.585 177.722 176.300 -0.271 0.000 1.142 135 R CA 1.824 57.724 56.100 -0.333 0.000 0.953 135 R CB -0.314 29.692 30.300 -0.491 0.000 0.860 135 R HN 0.786 nan 8.270 nan 0.000 0.438 136 E N 0.379 120.290 120.200 -0.481 0.000 2.106 136 E HA -0.091 4.259 4.350 0.000 0.000 0.192 136 E C 2.076 178.729 176.600 0.088 0.000 0.984 136 E CA 0.667 56.988 56.400 -0.130 0.000 0.806 136 E CB 0.017 29.666 29.700 -0.084 0.000 0.750 136 E HN 0.291 nan 8.360 nan 0.000 0.458 137 I N 0.653 121.329 120.570 0.176 0.000 2.315 137 I HA -0.210 3.960 4.170 0.000 0.000 0.248 137 I C 2.502 178.715 176.117 0.160 0.000 1.117 137 I CA 0.739 62.175 61.300 0.226 0.000 1.404 137 I CB -0.297 37.901 38.000 0.329 0.000 1.071 137 I HN 0.164 nan 8.210 nan 0.000 0.419 138 A N 0.243 123.174 122.820 0.184 0.000 1.877 138 A HA -0.302 4.018 4.320 0.000 0.000 0.216 138 A C 2.304 180.024 177.584 0.226 0.000 1.186 138 A CA 1.833 53.999 52.037 0.215 0.000 0.620 138 A CB -0.776 18.395 19.000 0.284 0.000 0.822 138 A HN 0.464 nan 8.150 nan 0.000 0.443 139 Q N -0.737 119.254 119.800 0.319 0.000 2.181 139 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 139 Q C 2.019 178.089 176.000 0.116 0.000 0.980 139 Q CA 1.469 57.430 55.803 0.264 0.000 0.862 139 Q CB -0.475 28.489 28.738 0.376 0.000 0.905 139 Q HN 0.654 nan 8.270 nan 0.000 0.429 140 G N 0.657 109.516 108.800 0.098 0.000 2.421 140 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 140 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 140 G C 1.351 176.225 174.900 -0.042 0.000 1.171 140 G CA 0.981 46.103 45.100 0.037 0.000 0.775 140 G HN 0.298 nan 8.290 nan 0.000 0.543 141 M N 0.055 119.613 119.600 -0.070 0.000 2.132 141 M HA -0.021 4.459 4.480 0.000 0.000 0.263 141 M C 2.684 178.827 176.300 -0.260 0.000 1.065 141 M CA 0.750 55.917 55.300 -0.221 0.000 1.122 141 M CB -0.459 32.030 32.600 -0.185 0.000 1.365 141 M HN 0.088 nan 8.290 nan 0.000 0.411 142 V N 0.970 120.840 119.914 -0.075 0.000 2.252 142 V HA -0.274 3.846 4.120 0.000 0.000 0.249 142 V C 2.465 178.538 176.094 -0.035 0.000 1.056 142 V CA 1.548 63.833 62.300 -0.026 0.000 1.022 142 V CB -0.741 31.098 31.823 0.027 0.000 0.641 142 V HN 0.416 nan 8.190 nan 0.000 0.445 143 L N -0.294 120.862 121.223 -0.112 0.000 2.093 143 L HA -0.115 4.225 4.340 0.000 0.000 0.208 143 L C 2.422 179.002 176.870 -0.484 0.000 1.085 143 L CA 1.810 56.452 54.840 -0.329 0.000 0.755 143 L CB -1.364 40.560 42.059 -0.224 0.000 0.904 143 L HN 0.375 nan 8.230 nan 0.000 0.435 144 K N 0.723 120.976 120.400 -0.244 0.000 2.063 144 K HA -0.116 4.204 4.320 0.000 0.000 0.208 144 K C 2.052 178.547 176.600 -0.176 0.000 1.048 144 K CA 1.720 57.906 56.287 -0.168 0.000 0.928 144 K CB -0.290 32.097 32.500 -0.187 0.000 0.713 144 K HN 0.205 nan 8.250 nan 0.000 0.442 145 A N 0.108 122.752 122.820 -0.294 0.000 1.968 145 A HA -0.040 4.280 4.320 0.000 0.000 0.217 145 A C 2.060 179.755 177.584 0.186 0.000 1.169 145 A CA 1.251 53.128 52.037 -0.265 0.000 0.638 145 A CB -0.566 18.036 19.000 -0.663 0.000 0.812 145 A HN 0.337 nan 8.150 nan 0.000 0.446 146 L N -0.609 120.702 121.223 0.146 0.000 2.046 146 L HA -0.152 4.188 4.340 0.000 0.000 0.208 146 L C 2.246 179.175 176.870 0.098 0.000 1.077 146 L CA 2.115 57.020 54.840 0.109 0.000 0.747 146 L CB -0.709 41.264 42.059 -0.144 0.000 0.896 146 L HN 0.504 nan 8.230 nan 0.000 0.432 147 H N -1.110 118.018 119.070 0.096 0.000 2.428 147 H HA 0.024 4.580 4.556 0.000 0.000 0.296 147 H C 2.014 177.400 175.328 0.096 0.000 1.062 147 H CA 1.570 57.658 56.048 0.067 0.000 1.350 147 H CB -0.994 28.790 29.762 0.037 0.000 1.403 147 H HN 0.496 nan 8.280 nan 0.000 0.533 148 T N -2.761 111.946 114.554 0.255 0.000 3.148 148 T HA 0.231 4.581 4.350 0.000 0.000 0.253 148 T C 1.590 176.419 174.700 0.216 0.000 1.134 148 T CA 0.619 62.861 62.100 0.238 0.000 1.051 148 T CB -0.172 68.873 68.868 0.295 0.000 0.959 148 T HN 0.532 nan 8.240 nan 0.000 0.525 149 G N 0.354 109.296 108.800 0.237 0.000 2.130 149 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 149 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 149 G C -0.266 174.724 174.900 0.150 0.000 0.999 149 G CA -0.467 44.723 45.100 0.150 0.000 0.686 149 G HN 0.573 nan 8.290 nan 0.000 0.515 150 Y N 1.242 121.665 120.300 0.205 0.000 2.442 150 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 150 Y C 2.253 178.344 175.900 0.318 0.000 1.129 150 Y CA 0.822 59.085 58.100 0.271 0.000 1.365 150 Y CB 1.218 39.859 38.460 0.302 0.000 1.233 150 Y HN 0.277 nan 8.280 nan 0.000 0.529 151 T N -1.788 112.933 114.554 0.277 0.000 2.896 151 T HA 0.034 4.384 4.350 0.000 0.000 0.263 151 T C 0.545 175.341 174.700 0.159 0.000 1.050 151 T CA 0.934 63.094 62.100 0.101 0.000 1.140 151 T CB -0.127 68.749 68.868 0.014 0.000 0.877 151 T HN 0.508 nan 8.240 nan 0.000 0.457 152 T N 1.949 116.462 114.554 -0.067 0.000 2.893 152 T HA 0.683 5.033 4.350 0.000 0.000 0.291 152 T C -1.473 173.021 174.700 -0.344 0.000 1.028 152 T CA -0.758 61.119 62.100 -0.373 0.000 0.995 152 T CB 2.181 70.059 68.868 -1.649 0.000 1.051 152 T HN 0.257 nan 8.240 nan 0.000 0.470 153 L N 2.804 123.661 121.223 -0.610 0.000 2.329 153 L HA 0.815 5.155 4.340 0.000 0.000 0.279 153 L C -1.328 175.227 176.870 -0.526 0.000 1.014 153 L CA -0.609 53.716 54.840 -0.858 0.000 0.814 153 L CB 1.660 42.669 42.059 -1.751 0.000 1.257 153 L HN 0.490 nan 8.230 nan 0.000 0.424 154 V N 5.842 125.501 119.914 -0.426 0.000 2.409 154 V HA 0.372 4.492 4.120 0.000 0.000 0.290 154 V C -0.613 175.267 176.094 -0.357 0.000 1.017 154 V CA -0.590 61.527 62.300 -0.304 0.000 0.841 154 V CB 1.530 33.245 31.823 -0.179 0.000 1.003 154 V HN 0.661 nan 8.190 nan 0.000 0.426 155 L N 5.485 126.543 121.223 -0.276 0.000 2.278 155 L HA 0.549 4.889 4.340 0.000 0.000 0.287 155 L C 0.440 177.175 176.870 -0.225 0.000 1.072 155 L CA 0.869 55.543 54.840 -0.277 0.000 0.819 155 L CB 1.240 43.173 42.059 -0.210 0.000 1.176 155 L HN 0.690 nan 8.230 nan 0.000 0.435 156 T N 3.323 117.722 114.554 -0.259 0.000 2.743 156 T HA 0.306 4.656 4.350 0.000 0.000 0.293 156 T C 1.088 175.767 174.700 -0.035 0.000 0.945 156 T CA 0.253 62.269 62.100 -0.141 0.000 1.030 156 T CB 0.823 69.553 68.868 -0.229 0.000 0.912 156 T HN 0.779 nan 8.240 nan 0.000 0.483 157 T N -1.731 112.815 114.554 -0.013 0.000 3.054 157 T HA 0.063 4.413 4.350 0.000 0.000 0.255 157 T C 0.795 175.500 174.700 0.008 0.000 1.035 157 T CA -0.335 61.750 62.100 -0.025 0.000 0.941 157 T CB -0.049 68.781 68.868 -0.064 0.000 1.026 157 T HN 0.530 nan 8.240 nan 0.000 0.533 158 D N 1.394 121.826 120.400 0.053 0.000 2.538 158 D HA 0.185 4.825 4.640 0.000 0.000 0.234 158 D C 0.297 176.553 176.300 -0.073 0.000 1.191 158 D CA -0.447 53.562 54.000 0.015 0.000 0.828 158 D CB -0.107 40.733 40.800 0.066 0.000 0.981 158 D HN 0.349 nan 8.370 nan 0.000 0.490 159 V N 0.059 119.936 119.914 -0.062 0.000 2.724 159 V HA 0.430 4.550 4.120 0.000 0.000 0.341 159 V C 1.623 177.643 176.094 -0.124 0.000 1.254 159 V CA -0.134 62.075 62.300 -0.151 0.000 1.261 159 V CB 0.248 31.923 31.823 -0.246 0.000 1.445 159 V HN 0.265 nan 8.190 nan 0.000 0.652 160 A N 1.137 123.912 122.820 -0.075 0.000 1.883 160 A HA 0.042 4.362 4.320 0.000 0.000 0.217 160 A C 1.208 178.752 177.584 -0.066 0.000 1.186 160 A CA 2.442 54.446 52.037 -0.054 0.000 0.624 160 A CB -0.026 18.954 19.000 -0.033 0.000 0.822 160 A HN 1.195 nan 8.150 nan 0.000 0.444 161 V N -3.654 116.218 119.914 -0.070 0.000 3.102 161 V HA 0.472 4.592 4.120 0.000 0.000 0.312 161 V C -0.744 175.303 176.094 -0.079 0.000 1.135 161 V CA -1.374 60.888 62.300 -0.064 0.000 1.022 161 V CB 1.351 33.152 31.823 -0.037 0.000 1.056 161 V HN 0.391 nan 8.190 nan 0.000 0.436 162 N N 1.340 120.002 118.700 -0.064 0.000 2.513 162 N HA 0.447 5.187 4.740 0.000 0.000 0.268 162 N C 0.337 175.835 175.510 -0.019 0.000 1.180 162 N CA 0.128 53.142 53.050 -0.060 0.000 0.948 162 N CB 1.018 39.483 38.487 -0.036 0.000 1.083 162 N HN 1.137 nan 8.380 nan 0.000 0.455 163 G N 1.032 109.809 108.800 -0.037 0.000 2.442 163 G HA2 -0.025 3.935 3.960 0.000 0.000 0.249 163 G HA3 -0.025 3.935 3.960 0.000 0.000 0.249 163 G C -0.742 174.198 174.900 0.067 0.000 1.263 163 G CA -0.213 44.890 45.100 0.004 0.000 0.846 163 G HN 0.557 nan 8.290 nan 0.000 0.555 164 Y N 2.846 123.120 120.300 -0.044 0.000 2.620 164 Y HA 0.199 4.749 4.550 0.000 0.000 0.352 164 Y C 1.046 176.918 175.900 -0.047 0.000 1.140 164 Y CA -0.148 57.931 58.100 -0.036 0.000 1.529 164 Y CB -0.085 38.356 38.460 -0.032 0.000 1.321 164 Y HN 0.296 nan 8.280 nan 0.000 0.501 165 R N 4.945 125.334 120.500 -0.186 0.000 2.233 165 R HA 0.129 4.469 4.340 0.000 0.000 0.334 165 R C 0.697 176.816 176.300 -0.302 0.000 1.037 165 R CA -0.290 55.694 56.100 -0.193 0.000 0.920 165 R CB 0.764 30.987 30.300 -0.129 0.000 1.137 165 R HN 0.763 nan 8.270 nan 0.000 0.492 166 E N 1.736 121.728 120.200 -0.345 0.000 2.268 166 E HA -0.147 4.203 4.350 0.000 0.000 0.195 166 E C 1.360 177.719 176.600 -0.402 0.000 0.995 166 E CA 0.833 56.990 56.400 -0.405 0.000 0.836 166 E CB 0.193 29.660 29.700 -0.388 0.000 0.763 166 E HN 0.384 nan 8.360 nan 0.000 0.491 167 R N 0.963 121.287 120.500 -0.295 0.000 2.081 167 R HA -0.127 4.213 4.340 0.000 0.000 0.235 167 R C 1.620 177.867 176.300 -0.089 0.000 1.131 167 R CA 1.351 57.328 56.100 -0.205 0.000 0.960 167 R CB -0.167 30.044 30.300 -0.148 0.000 0.856 167 R HN 0.189 nan 8.270 nan 0.000 0.436 168 D N 0.773 121.121 120.400 -0.086 0.000 2.178 168 D HA -0.100 4.540 4.640 0.000 0.000 0.202 168 D C 2.036 178.377 176.300 0.069 0.000 0.974 168 D CA 0.881 54.898 54.000 0.027 0.000 0.841 168 D CB -0.072 40.749 40.800 0.036 0.000 0.953 168 D HN 0.188 nan 8.370 nan 0.000 0.478 169 L N 0.105 121.315 121.223 -0.020 0.000 2.027 169 L HA -0.139 4.201 4.340 0.000 0.000 0.206 169 L C 2.374 179.335 176.870 0.151 0.000 1.074 169 L CA 1.144 55.996 54.840 0.021 0.000 0.745 169 L CB -0.545 41.464 42.059 -0.083 0.000 0.898 169 L HN 0.184 nan 8.230 nan 0.000 0.433 170 H N -0.466 118.591 119.070 -0.021 0.000 2.457 170 H HA -0.062 4.494 4.556 0.000 0.000 0.294 170 H C 1.349 176.695 175.328 0.029 0.000 1.064 170 H CA 0.713 56.763 56.048 0.003 0.000 1.330 170 H CB 0.240 30.004 29.762 0.003 0.000 1.395 170 H HN 0.377 nan 8.280 nan 0.000 0.541 171 N N 0.712 119.518 118.700 0.177 0.000 2.353 171 N HA -0.025 4.715 4.740 0.000 0.000 0.185 171 N C 0.149 175.744 175.510 0.141 0.000 1.098 171 N CA 0.145 53.287 53.050 0.153 0.000 0.872 171 N CB 0.463 39.054 38.487 0.173 0.000 0.970 171 N HN 0.097 nan 8.380 nan 0.000 0.467 172 R N 0.054 120.629 120.500 0.124 0.000 3.516 172 R HA -0.195 4.145 4.340 0.000 0.000 0.271 172 R C -0.491 175.869 176.300 0.100 0.000 1.098 172 R CA -0.030 56.122 56.100 0.086 0.000 0.732 172 R CB -2.921 27.407 30.300 0.046 0.000 1.152 172 R HN 0.206 nan 8.270 nan 0.000 0.455 173 F N 1.060 121.016 119.950 0.009 0.000 2.623 173 F HA -0.025 4.502 4.527 0.000 0.000 0.381 173 F C 0.545 176.326 175.800 -0.031 0.000 1.081 173 F CA 0.699 58.698 58.000 -0.002 0.000 1.293 173 F CB 0.422 39.431 39.000 0.014 0.000 1.006 173 F HN 0.053 nan 8.300 nan 0.000 0.578 174 K N 7.367 127.177 120.400 -0.984 0.000 2.468 174 K HA 0.410 4.730 4.320 0.000 0.000 0.252 174 K C -0.873 175.070 176.600 -1.096 0.000 0.932 174 K CA -0.935 54.865 56.287 -0.812 0.000 0.794 174 K CB 2.049 34.326 32.500 -0.371 0.000 1.241 174 K HN 0.496 nan 8.250 nan 0.000 0.428 175 I N 4.062 124.153 120.570 -0.798 0.000 2.752 175 I HA -0.029 4.141 4.170 0.000 0.000 0.286 175 I C -1.929 173.930 176.117 -0.430 0.000 1.180 175 I CA -1.310 59.648 61.300 -0.570 0.000 1.404 175 I CB -0.323 37.481 38.000 -0.326 0.000 1.389 175 I HN 0.242 nan 8.210 nan 0.000 0.549 176 P HA -0.110 nan 4.420 nan 0.000 0.259 176 P C -1.598 175.438 177.300 -0.439 0.000 1.155 176 P CA -0.646 62.205 63.100 -0.414 0.000 0.759 176 P CB 0.009 31.310 31.700 -0.666 0.000 0.753 177 P HA -0.240 nan 4.420 nan 0.000 0.216 177 P C 1.204 178.482 177.300 -0.038 0.000 1.157 177 P CA 1.903 64.971 63.100 -0.054 0.000 0.880 177 P CB -0.465 31.281 31.700 0.076 0.000 0.791 178 F N -1.206 118.729 119.950 -0.026 0.000 2.641 178 F HA 0.153 4.680 4.527 0.000 0.000 0.298 178 F C 0.976 176.774 175.800 -0.003 0.000 1.146 178 F CA -0.199 57.793 58.000 -0.014 0.000 1.464 178 F CB -1.622 37.369 39.000 -0.014 0.000 1.101 178 F HN -0.214 nan 8.300 nan 0.000 0.585 179 L N -0.259 120.685 121.223 -0.465 0.000 2.322 179 L HA 0.732 5.072 4.340 0.000 0.000 0.269 179 L C 0.136 176.907 176.870 -0.165 0.000 1.012 179 L CA -0.765 53.890 54.840 -0.308 0.000 0.815 179 L CB 1.999 43.783 42.059 -0.458 0.000 1.295 179 L HN 0.032 nan 8.230 nan 0.000 0.438 180 T N 0.230 114.741 114.554 -0.072 0.000 2.769 180 T HA 0.450 4.800 4.350 0.000 0.000 0.306 180 T C -1.335 173.390 174.700 0.043 0.000 1.400 180 T CA -0.592 61.494 62.100 -0.023 0.000 1.007 180 T CB 1.121 69.992 68.868 0.004 0.000 1.392 180 T HN 0.399 nan 8.240 nan 0.000 0.500 181 L N 3.744 125.021 121.223 0.089 0.000 2.387 181 L HA 0.339 4.679 4.340 0.000 0.000 0.267 181 L C 1.571 178.593 176.870 0.253 0.000 1.197 181 L CA -0.500 54.467 54.840 0.212 0.000 1.070 181 L CB 0.402 42.622 42.059 0.269 0.000 1.349 181 L HN 0.650 nan 8.230 nan 0.000 0.422 182 K N 1.652 122.149 120.400 0.161 0.000 2.089 182 K HA -0.212 4.108 4.320 0.000 0.000 0.210 182 K C 1.619 178.269 176.600 0.082 0.000 1.048 182 K CA 1.579 57.934 56.287 0.114 0.000 0.926 182 K CB 0.012 32.565 32.500 0.088 0.000 0.714 182 K HN 0.453 nan 8.250 nan 0.000 0.448 183 N N -0.566 118.161 118.700 0.044 0.000 2.519 183 N HA -0.126 4.614 4.740 0.000 0.000 0.186 183 N C 0.789 176.108 175.510 -0.319 0.000 1.062 183 N CA 0.936 53.890 53.050 -0.161 0.000 0.910 183 N CB -0.028 38.312 38.487 -0.245 0.000 0.958 183 N HN 0.231 nan 8.380 nan 0.000 0.445 184 F N 0.555 120.538 119.950 0.055 0.000 2.720 184 F HA 0.201 4.728 4.527 0.000 0.000 0.301 184 F C 1.201 177.021 175.800 0.032 0.000 1.103 184 F CA -0.498 57.530 58.000 0.047 0.000 1.291 184 F CB 0.273 39.300 39.000 0.046 0.000 1.086 184 F HN -0.131 nan 8.300 nan 0.000 0.592 185 E N 0.679 120.980 120.200 0.170 0.000 2.413 185 E HA 0.225 4.575 4.350 0.000 0.000 0.263 185 E C 1.290 177.934 176.600 0.073 0.000 1.015 185 E CA 0.897 57.361 56.400 0.106 0.000 0.916 185 E CB 0.542 30.289 29.700 0.079 0.000 0.947 185 E HN 0.481 nan 8.360 nan 0.000 0.440 186 G N 4.368 113.205 108.800 0.063 0.000 2.184 186 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 186 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 186 G C 0.533 175.463 174.900 0.051 0.000 0.975 186 G CA 0.294 45.423 45.100 0.048 0.000 0.642 186 G HN 0.643 nan 8.290 nan 0.000 0.536 187 I N 3.396 124.009 120.570 0.071 0.000 2.734 187 I HA 0.078 4.248 4.170 0.000 0.000 0.301 187 I C 1.303 177.455 176.117 0.060 0.000 1.127 187 I CA 0.396 61.742 61.300 0.076 0.000 2.292 187 I CB -1.149 36.924 38.000 0.122 0.000 1.590 187 I HN 0.546 nan 8.210 nan 0.000 1.053 188 D N 2.978 123.406 120.400 0.046 0.000 4.084 188 D HA -0.274 4.366 4.640 0.000 0.000 0.281 188 D C -0.169 176.147 176.300 0.027 0.000 2.267 188 D CA 0.371 54.392 54.000 0.035 0.000 1.036 188 D CB 0.257 41.078 40.800 0.036 0.000 1.016 188 D HN 0.266 nan 8.370 nan 0.000 1.178 189 L N -2.040 119.194 121.223 0.019 0.000 3.045 189 L HA 0.338 4.678 4.340 0.000 0.000 0.309 189 L C 1.668 178.544 176.870 0.009 0.000 0.832 189 L CA 1.032 55.878 54.840 0.010 0.000 1.097 189 L CB -0.138 41.927 42.059 0.009 0.000 1.713 189 L HN 1.388 nan 8.230 nan 0.000 0.356 190 G N 1.009 109.812 108.800 0.005 0.000 2.412 190 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 190 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 190 G C 0.402 175.306 174.900 0.006 0.000 1.038 190 G CA 0.896 45.999 45.100 0.005 0.000 0.628 190 G HN 0.515 nan 8.290 nan 0.000 0.531 191 K N 0.507 120.911 120.400 0.007 0.000 2.262 191 K HA 0.488 4.808 4.320 0.000 0.000 0.288 191 K C 0.696 177.298 176.600 0.004 0.000 1.090 191 K CA -0.412 55.880 56.287 0.009 0.000 0.918 191 K CB 0.650 33.159 32.500 0.014 0.000 1.139 191 K HN 0.168 nan 8.250 nan 0.000 0.462 192 M N 2.222 121.825 119.600 0.004 0.000 2.639 192 M HA -0.035 4.445 4.480 0.000 0.000 0.220 192 M C 0.066 176.368 176.300 0.004 0.000 1.155 192 M CA 0.451 55.752 55.300 0.001 0.000 1.003 192 M CB -0.739 31.862 32.600 0.002 0.000 1.725 192 M HN 0.552 nan 8.290 nan 0.000 0.489 193 D N -0.697 119.708 120.400 0.007 0.000 2.348 193 D HA 0.347 4.987 4.640 0.000 0.000 0.272 193 D C 1.493 177.797 176.300 0.007 0.000 1.237 193 D CA 0.307 54.313 54.000 0.009 0.000 1.042 193 D CB 0.482 41.291 40.800 0.015 0.000 1.117 193 D HN 0.046 nan 8.370 nan 0.000 0.548 194 K N -0.837 119.569 120.400 0.010 0.000 2.172 194 K HA 0.417 4.737 4.320 0.000 0.000 0.203 194 K C 2.258 178.864 176.600 0.009 0.000 1.040 194 K CA 0.944 57.235 56.287 0.007 0.000 0.974 194 K CB -1.404 31.100 32.500 0.008 0.000 0.857 194 K HN 0.552 nan 8.250 nan 0.000 0.464 195 A N 1.934 124.768 122.820 0.022 0.000 1.940 195 A HA -0.309 4.011 4.320 0.000 0.000 0.221 195 A C 2.126 179.733 177.584 0.037 0.000 1.190 195 A CA 2.148 54.211 52.037 0.043 0.000 0.647 195 A CB -0.737 18.294 19.000 0.053 0.000 0.821 195 A HN 0.667 nan 8.150 nan 0.000 0.457 196 N N -0.934 117.777 118.700 0.018 0.000 2.457 196 N HA -0.045 4.695 4.740 0.000 0.000 0.180 196 N C 1.191 176.679 175.510 -0.038 0.000 1.050 196 N CA 0.570 53.621 53.050 0.001 0.000 0.906 196 N CB -0.010 38.485 38.487 0.013 0.000 0.968 196 N HN 0.310 nan 8.380 nan 0.000 0.445 197 L N 1.139 122.342 121.223 -0.033 0.000 2.354 197 L HA 0.156 4.496 4.340 0.000 0.000 0.212 197 L C 1.452 178.285 176.870 -0.061 0.000 1.091 197 L CA 1.062 55.878 54.840 -0.040 0.000 0.828 197 L CB -0.546 41.500 42.059 -0.021 0.000 0.973 197 L HN 0.053 nan 8.230 nan 0.000 0.461 198 E N -1.109 119.055 120.200 -0.061 0.000 2.416 198 E HA -0.057 4.293 4.350 0.000 0.000 0.189 198 E C 1.633 178.124 176.600 -0.182 0.000 1.091 198 E CA 0.011 56.377 56.400 -0.057 0.000 0.889 198 E CB 0.244 29.951 29.700 0.012 0.000 1.015 198 E HN 0.370 nan 8.360 nan 0.000 0.479 199 M N -1.020 118.408 119.600 -0.286 0.000 2.532 199 M HA 0.005 4.485 4.480 0.000 0.000 0.244 199 M C 1.348 177.491 176.300 -0.261 0.000 1.390 199 M CA 0.375 55.335 55.300 -0.567 0.000 1.132 199 M CB 0.626 32.855 32.600 -0.618 0.000 1.466 199 M HN -0.072 nan 8.290 nan 0.000 0.550 200 Q N 0.523 120.233 119.800 -0.150 0.000 2.224 200 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 200 Q C 1.901 177.853 176.000 -0.080 0.000 0.970 200 Q CA 1.468 57.218 55.803 -0.088 0.000 0.865 200 Q CB -0.106 28.597 28.738 -0.058 0.000 0.922 200 Q HN 0.654 nan 8.270 nan 0.000 0.445 201 A N 0.970 123.740 122.820 -0.083 0.000 1.929 201 A HA -0.015 4.305 4.320 0.000 0.000 0.216 201 A C 2.229 179.775 177.584 -0.064 0.000 1.176 201 A CA 1.382 53.382 52.037 -0.062 0.000 0.628 201 A CB -0.478 18.493 19.000 -0.048 0.000 0.816 201 A HN 0.367 nan 8.150 nan 0.000 0.444 202 A N -0.531 122.243 122.820 -0.076 0.000 2.016 202 A HA 0.182 4.502 4.320 0.000 0.000 0.217 202 A C 1.973 179.511 177.584 -0.077 0.000 1.162 202 A CA 0.944 52.949 52.037 -0.053 0.000 0.662 202 A CB -0.408 18.585 19.000 -0.011 0.000 0.812 202 A HN 0.437 nan 8.150 nan 0.000 0.450 203 L N -1.511 119.660 121.223 -0.088 0.000 2.395 203 L HA 0.103 4.443 4.340 0.000 0.000 0.218 203 L C 2.247 179.039 176.870 -0.130 0.000 1.130 203 L CA 0.641 55.414 54.840 -0.111 0.000 0.826 203 L CB -0.178 41.846 42.059 -0.057 0.000 0.941 203 L HN 0.414 nan 8.230 nan 0.000 0.451 204 M N -1.227 118.314 119.600 -0.098 0.000 2.383 204 M HA 0.133 4.613 4.480 0.000 0.000 0.247 204 M C -0.110 176.136 176.300 -0.089 0.000 1.117 204 M CA 0.104 55.351 55.300 -0.089 0.000 0.995 204 M CB 0.588 33.149 32.600 -0.065 0.000 1.480 204 M HN -0.027 nan 8.290 nan 0.000 0.485 205 S N 0.068 115.708 115.700 -0.100 0.000 2.498 205 S HA 0.387 4.857 4.470 0.000 0.000 0.317 205 S C 0.518 175.047 174.600 -0.118 0.000 1.090 205 S CA -0.684 57.463 58.200 -0.089 0.000 1.089 205 S CB 1.284 64.445 63.200 -0.067 0.000 0.997 205 S HN 0.358 nan 8.310 nan 0.000 0.470 206 R N 1.389 121.825 120.500 -0.107 0.000 2.328 206 R HA 0.047 4.387 4.340 0.000 0.000 0.206 206 R C -0.022 176.208 176.300 -0.117 0.000 0.990 206 R CA 0.439 56.466 56.100 -0.122 0.000 1.085 206 R CB -0.043 30.204 30.300 -0.088 0.000 0.998 206 R HN 0.602 nan 8.270 nan 0.000 0.484 207 Q N 0.579 120.320 119.800 -0.098 0.000 2.293 207 Q HA 0.360 4.700 4.340 0.000 0.000 0.261 207 Q C -0.319 175.633 176.000 -0.080 0.000 0.960 207 Q CA -0.274 55.478 55.803 -0.085 0.000 0.882 207 Q CB 2.243 30.948 28.738 -0.056 0.000 1.275 207 Q HN 0.039 nan 8.270 nan 0.000 0.445 208 M N 0.564 120.110 119.600 -0.089 0.000 2.527 208 M HA 0.206 4.686 4.480 0.000 0.000 0.283 208 M C -0.204 176.087 176.300 -0.015 0.000 1.188 208 M CA -0.810 54.456 55.300 -0.057 0.000 0.941 208 M CB 0.701 33.239 32.600 -0.103 0.000 1.498 208 M HN 0.537 nan 8.290 nan 0.000 0.510 209 D N 0.815 121.230 120.400 0.026 0.000 2.357 209 D HA 0.186 4.826 4.640 0.000 0.000 0.265 209 D C 0.572 176.906 176.300 0.056 0.000 1.334 209 D CA 0.129 54.163 54.000 0.057 0.000 0.984 209 D CB 0.575 41.444 40.800 0.115 0.000 1.077 209 D HN 0.594 nan 8.370 nan 0.000 0.514 210 A N 3.036 125.871 122.820 0.025 0.000 2.209 210 A HA -0.085 4.235 4.320 0.000 0.000 0.212 210 A C 2.100 179.701 177.584 0.029 0.000 1.158 210 A CA 0.997 53.044 52.037 0.016 0.000 0.742 210 A CB -0.257 18.741 19.000 -0.003 0.000 0.790 210 A HN 0.514 nan 8.150 nan 0.000 0.472 211 S N -1.231 114.493 115.700 0.040 0.000 2.461 211 S HA 0.022 4.492 4.470 0.000 0.000 0.228 211 S C 0.444 175.055 174.600 0.018 0.000 1.005 211 S CA -0.396 57.814 58.200 0.017 0.000 0.942 211 S CB -0.544 62.654 63.200 -0.003 0.000 0.776 211 S HN 0.387 nan 8.310 nan 0.000 0.514 212 F N 5.161 125.070 119.950 -0.067 0.000 2.506 212 F HA 0.153 4.680 4.527 0.000 0.000 0.387 212 F C 0.716 176.435 175.800 -0.135 0.000 1.053 212 F CA 0.017 57.970 58.000 -0.078 0.000 1.083 212 F CB 0.145 39.112 39.000 -0.056 0.000 1.010 212 F HN 0.422 nan 8.300 nan 0.000 0.551 213 N N 3.506 122.012 118.700 -0.323 0.000 2.906 213 N HA 0.148 4.888 4.740 0.000 0.000 0.327 213 N C 0.632 175.945 175.510 -0.329 0.000 1.344 213 N CA -0.708 52.164 53.050 -0.296 0.000 0.823 213 N CB 0.076 38.477 38.487 -0.143 0.000 1.351 213 N HN 0.560 nan 8.380 nan 0.000 0.604 214 W N 0.213 121.494 121.300 -0.031 0.000 2.338 214 W HA -0.039 4.621 4.660 0.000 0.000 0.304 214 W C 2.352 178.845 176.519 -0.045 0.000 1.212 214 W CA 1.182 58.524 57.345 -0.006 0.000 1.264 214 W CB -0.150 29.317 29.460 0.012 0.000 1.142 214 W HN 0.705 nan 8.180 nan 0.000 0.512 215 E N 0.796 121.071 120.200 0.125 0.000 2.085 215 E HA -0.259 4.091 4.350 0.000 0.000 0.194 215 E C 2.251 178.829 176.600 -0.037 0.000 0.994 215 E CA 1.651 58.078 56.400 0.045 0.000 0.801 215 E CB -0.312 29.389 29.700 0.002 0.000 0.743 215 E HN 0.188 nan 8.360 nan 0.000 0.453 216 A N 0.949 123.601 122.820 -0.280 0.000 2.015 216 A HA -0.128 4.192 4.320 0.000 0.000 0.219 216 A C 2.086 179.538 177.584 -0.220 0.000 1.163 216 A CA 1.078 52.788 52.037 -0.544 0.000 0.646 216 A CB -0.479 17.567 19.000 -1.590 0.000 0.806 216 A HN 0.401 nan 8.150 nan 0.000 0.448 217 L N -0.271 120.924 121.223 -0.047 0.000 2.156 217 L HA -0.036 4.304 4.340 0.000 0.000 0.208 217 L C 2.254 179.258 176.870 0.223 0.000 1.095 217 L CA 1.663 56.663 54.840 0.267 0.000 0.770 217 L CB -0.561 41.676 42.059 0.296 0.000 0.914 217 L HN 0.341 nan 8.230 nan 0.000 0.439 218 R N -1.688 118.920 120.500 0.180 0.000 2.066 218 R HA -0.204 4.136 4.340 0.000 0.000 0.232 218 R C 2.041 178.430 176.300 0.149 0.000 1.131 218 R CA 1.855 58.044 56.100 0.147 0.000 0.955 218 R CB -0.883 29.494 30.300 0.127 0.000 0.851 218 R HN 0.572 nan 8.270 nan 0.000 0.432 219 W N 1.477 122.791 121.300 0.023 0.000 2.318 219 W HA -0.227 4.433 4.660 0.000 0.000 0.313 219 W C 1.729 178.297 176.519 0.082 0.000 1.221 219 W CA 1.305 58.668 57.345 0.031 0.000 1.266 219 W CB -0.417 29.039 29.460 -0.007 0.000 1.150 219 W HN 0.071 nan 8.180 nan 0.000 0.496 220 L N 1.559 122.769 121.223 -0.022 0.000 2.141 220 L HA -0.044 4.296 4.340 0.000 0.000 0.209 220 L C 2.586 179.377 176.870 -0.131 0.000 1.094 220 L CA 2.327 57.025 54.840 -0.237 0.000 0.763 220 L CB -1.090 41.072 42.059 0.171 0.000 0.908 220 L HN 0.008 nan 8.230 nan 0.000 0.437 221 R N 0.097 120.594 120.500 -0.006 0.000 2.096 221 R HA -0.142 4.198 4.340 0.000 0.000 0.235 221 R C 1.782 178.071 176.300 -0.019 0.000 1.127 221 R CA 1.955 58.074 56.100 0.031 0.000 0.968 221 R CB -0.718 29.621 30.300 0.065 0.000 0.861 221 R HN 0.436 nan 8.270 nan 0.000 0.440 222 D N -0.040 120.312 120.400 -0.080 0.000 2.149 222 D HA -0.127 4.513 4.640 0.000 0.000 0.201 222 D C 1.775 177.981 176.300 -0.157 0.000 0.972 222 D CA 0.910 54.850 54.000 -0.099 0.000 0.835 222 D CB -0.252 40.499 40.800 -0.082 0.000 0.966 222 D HN 0.197 nan 8.370 nan 0.000 0.476 223 L N -0.132 120.925 121.223 -0.277 0.000 2.093 223 L HA -0.023 4.317 4.340 0.000 0.000 0.208 223 L C 0.503 177.310 176.870 -0.105 0.000 1.085 223 L CA 1.111 55.777 54.840 -0.290 0.000 0.755 223 L CB -0.101 41.594 42.059 -0.608 0.000 0.904 223 L HN 0.094 nan 8.230 nan 0.000 0.435 224 W N 2.001 123.146 121.300 -0.258 0.000 2.349 224 W HA 0.298 4.958 4.660 0.000 0.000 0.309 224 W C -1.816 174.579 176.519 -0.207 0.000 1.083 224 W CA -1.815 55.402 57.345 -0.213 0.000 1.224 224 W CB 1.360 30.721 29.460 -0.165 0.000 1.256 224 W HN 0.065 nan 8.180 nan 0.000 0.461 225 P HA -0.060 nan 4.420 nan 0.000 0.235 225 P C 0.364 177.222 177.300 -0.736 0.000 1.177 225 P CA 1.142 63.815 63.100 -0.711 0.000 0.785 225 P CB 0.743 31.991 31.700 -0.753 0.000 0.885 226 H N 0.134 118.617 119.070 -0.978 0.000 2.748 226 H HA 0.310 4.866 4.556 0.000 0.000 0.288 226 H C 0.839 176.224 175.328 0.096 0.000 1.539 226 H CA -0.546 55.255 56.048 -0.413 0.000 1.577 226 H CB 0.073 29.597 29.762 -0.396 0.000 1.721 226 H HN -0.202 nan 8.280 nan 0.000 0.869 227 K N 1.333 121.914 120.400 0.302 0.000 2.472 227 K HA 0.048 4.368 4.320 0.000 0.000 0.280 227 K C -0.261 176.464 176.600 0.209 0.000 1.028 227 K CA -0.069 56.310 56.287 0.154 0.000 1.045 227 K CB -0.100 32.365 32.500 -0.059 0.000 0.902 227 K HN 0.251 nan 8.250 nan 0.000 0.478 228 L N 4.990 126.273 121.223 0.099 0.000 2.356 228 L HA 0.440 4.780 4.340 0.000 0.000 0.277 228 L C -1.255 175.581 176.870 -0.057 0.000 0.996 228 L CA -0.384 54.446 54.840 -0.016 0.000 0.822 228 L CB 1.117 43.223 42.059 0.078 0.000 1.256 228 L HN 0.497 nan 8.230 nan 0.000 0.413 229 L N 5.350 126.502 121.223 -0.119 0.000 2.354 229 L HA 0.673 5.013 4.340 0.000 0.000 0.269 229 L C -0.896 175.941 176.870 -0.056 0.000 1.005 229 L CA -1.146 53.658 54.840 -0.060 0.000 0.819 229 L CB 2.290 44.322 42.059 -0.045 0.000 1.311 229 L HN 0.271 nan 8.230 nan 0.000 0.423 230 V N 2.479 122.390 119.914 -0.005 0.000 2.347 230 V HA 0.326 4.446 4.120 0.000 0.000 0.280 230 V C -0.045 176.050 176.094 0.001 0.000 1.021 230 V CA -0.621 61.677 62.300 -0.003 0.000 0.847 230 V CB 1.554 33.411 31.823 0.057 0.000 0.990 230 V HN 0.633 nan 8.190 nan 0.000 0.444 231 K N 3.202 123.583 120.400 -0.031 0.000 2.138 231 K HA 0.670 4.990 4.320 0.000 0.000 0.263 231 K C 0.743 177.350 176.600 0.010 0.000 0.965 231 K CA 0.373 56.649 56.287 -0.018 0.000 0.868 231 K CB 1.446 33.909 32.500 -0.063 0.000 1.083 231 K HN 0.911 nan 8.250 nan 0.000 0.443 232 G N 2.866 111.691 108.800 0.041 0.000 2.143 232 G HA2 -0.158 3.802 3.960 0.000 0.000 0.175 232 G HA3 -0.158 3.802 3.960 0.000 0.000 0.175 232 G C -0.302 174.639 174.900 0.069 0.000 1.004 232 G CA -0.307 44.836 45.100 0.072 0.000 0.671 232 G HN 0.442 nan 8.290 nan 0.000 0.512 233 L N 0.261 121.526 121.223 0.071 0.000 2.350 233 L HA 0.615 4.955 4.340 0.000 0.000 0.275 233 L C 1.252 178.173 176.870 0.085 0.000 1.099 233 L CA -0.463 54.429 54.840 0.086 0.000 0.808 233 L CB 1.231 43.350 42.059 0.100 0.000 1.149 233 L HN 0.072 nan 8.230 nan 0.000 0.442 234 L N 2.553 123.828 121.223 0.087 0.000 3.358 234 L HA 0.212 4.552 4.340 0.000 0.000 0.301 234 L C -0.144 176.773 176.870 0.079 0.000 1.276 234 L CA 0.033 54.922 54.840 0.081 0.000 1.028 234 L CB 0.635 42.739 42.059 0.074 0.000 1.421 234 L HN 0.725 nan 8.230 nan 0.000 0.604 235 S N -2.213 113.539 115.700 0.086 0.000 2.537 235 S HA 0.622 5.092 4.470 0.000 0.000 0.270 235 S C 0.493 175.141 174.600 0.079 0.000 1.142 235 S CA -0.096 58.152 58.200 0.079 0.000 0.870 235 S CB 2.083 65.333 63.200 0.082 0.000 1.112 235 S HN 0.033 nan 8.310 nan 0.000 0.466 236 A N 1.511 124.370 122.820 0.065 0.000 1.969 236 A HA 0.035 4.355 4.320 0.000 0.000 0.218 236 A C 1.750 179.366 177.584 0.052 0.000 1.169 236 A CA 1.730 53.800 52.037 0.056 0.000 0.635 236 A CB -0.995 18.032 19.000 0.046 0.000 0.810 236 A HN 0.865 nan 8.150 nan 0.000 0.445 237 E N 0.619 120.849 120.200 0.050 0.000 2.051 237 E HA -0.157 4.194 4.350 0.000 0.000 0.192 237 E C 1.531 178.161 176.600 0.049 0.000 0.991 237 E CA 1.468 57.889 56.400 0.036 0.000 0.799 237 E CB -0.297 29.425 29.700 0.036 0.000 0.748 237 E HN 0.524 nan 8.360 nan 0.000 0.449 238 D N -0.356 120.113 120.400 0.115 0.000 2.144 238 D HA -0.047 4.593 4.640 0.000 0.000 0.200 238 D C 1.753 178.178 176.300 0.209 0.000 0.978 238 D CA 1.314 55.446 54.000 0.221 0.000 0.833 238 D CB -0.215 40.747 40.800 0.271 0.000 0.961 238 D HN 0.192 nan 8.370 nan 0.000 0.470 239 A N 0.528 123.429 122.820 0.135 0.000 1.930 239 A HA -0.185 4.135 4.320 0.000 0.000 0.217 239 A C 1.974 179.606 177.584 0.080 0.000 1.175 239 A CA 1.784 53.889 52.037 0.115 0.000 0.627 239 A CB -0.515 18.536 19.000 0.085 0.000 0.815 239 A HN 0.109 nan 8.150 nan 0.000 0.443 240 D N -0.889 119.537 120.400 0.043 0.000 2.144 240 D HA -0.165 4.475 4.640 0.000 0.000 0.199 240 D C 2.133 178.410 176.300 -0.038 0.000 0.984 240 D CA 1.307 55.310 54.000 0.005 0.000 0.834 240 D CB -0.020 40.775 40.800 -0.009 0.000 0.955 240 D HN 0.278 nan 8.370 nan 0.000 0.465 241 R N -0.050 120.394 120.500 -0.094 0.000 2.081 241 R HA -0.036 4.304 4.340 0.000 0.000 0.235 241 R C 2.155 178.365 176.300 -0.150 0.000 1.131 241 R CA 1.456 57.381 56.100 -0.291 0.000 0.960 241 R CB -1.134 28.743 30.300 -0.706 0.000 0.856 241 R HN 0.275 nan 8.270 nan 0.000 0.436 242 C N 0.234 119.595 119.300 0.102 0.000 2.413 242 C HA -0.061 4.399 4.460 0.000 0.000 0.276 242 C C 2.509 177.576 174.990 0.128 0.000 1.248 242 C CA 0.563 59.735 59.018 0.257 0.000 1.742 242 C CB -0.911 26.994 27.740 0.275 0.000 2.017 242 C HN 0.472 nan 8.230 nan 0.000 0.481 243 I N 1.556 122.169 120.570 0.071 0.000 2.315 243 I HA -0.126 4.044 4.170 0.000 0.000 0.248 243 I C 2.743 178.875 176.117 0.025 0.000 1.117 243 I CA 1.826 63.154 61.300 0.046 0.000 1.404 243 I CB -1.773 36.246 38.000 0.032 0.000 1.071 243 I HN 0.263 nan 8.210 nan 0.000 0.419 244 A N 0.305 123.121 122.820 -0.007 0.000 1.972 244 A HA -0.145 4.175 4.320 0.000 0.000 0.219 244 A C 1.950 179.527 177.584 -0.011 0.000 1.169 244 A CA 1.229 53.248 52.037 -0.030 0.000 0.635 244 A CB -0.360 18.588 19.000 -0.086 0.000 0.810 244 A HN 0.386 nan 8.150 nan 0.000 0.446 245 E N -1.486 118.727 120.200 0.022 0.000 2.479 245 E HA 0.221 4.571 4.350 0.000 0.000 0.193 245 E C 1.200 177.852 176.600 0.088 0.000 1.049 245 E CA 0.685 57.128 56.400 0.072 0.000 0.870 245 E CB 0.261 30.061 29.700 0.168 0.000 0.944 245 E HN 0.750 nan 8.360 nan 0.000 0.492 246 G N 0.983 109.824 108.800 0.068 0.000 2.284 246 G HA2 -0.227 3.733 3.960 0.000 0.000 0.201 246 G HA3 -0.227 3.733 3.960 0.000 0.000 0.201 246 G C 0.619 175.561 174.900 0.069 0.000 0.998 246 G CA -0.147 44.991 45.100 0.063 0.000 0.651 246 G HN 0.474 nan 8.290 nan 0.000 0.489 247 A N 0.651 123.522 122.820 0.086 0.000 2.555 247 A HA 0.443 4.763 4.320 0.000 0.000 0.233 247 A C 1.067 178.684 177.584 0.054 0.000 1.060 247 A CA 1.202 53.284 52.037 0.075 0.000 0.759 247 A CB 0.200 19.255 19.000 0.092 0.000 0.995 247 A HN 0.249 nan 8.150 nan 0.000 0.506 248 D N 0.544 120.969 120.400 0.042 0.000 2.350 248 D HA 0.301 4.942 4.640 0.000 0.000 0.213 248 D C 0.797 177.114 176.300 0.029 0.000 1.031 248 D CA 1.536 55.554 54.000 0.031 0.000 0.861 248 D CB 0.511 41.325 40.800 0.024 0.000 0.926 248 D HN 0.845 nan 8.370 nan 0.000 0.520 249 G N -0.030 108.790 108.800 0.033 0.000 2.328 249 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 249 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 249 G C -1.473 173.455 174.900 0.046 0.000 1.413 249 G CA -0.240 44.884 45.100 0.040 0.000 0.817 249 G HN 0.099 nan 8.290 nan 0.000 0.546 250 V N -2.416 117.530 119.914 0.053 0.000 3.160 250 V HA 0.885 5.005 4.120 0.000 0.000 0.310 250 V C -0.727 175.398 176.094 0.051 0.000 1.181 250 V CA -1.297 61.036 62.300 0.056 0.000 1.047 250 V CB 2.026 33.892 31.823 0.072 0.000 1.068 250 V HN 0.855 nan 8.190 nan 0.000 0.441 251 I N 2.848 123.445 120.570 0.044 0.000 2.437 251 I HA 0.376 4.546 4.170 0.000 0.000 0.279 251 I C -0.417 175.725 176.117 0.043 0.000 1.028 251 I CA -0.423 60.897 61.300 0.034 0.000 1.142 251 I CB 1.507 39.515 38.000 0.014 0.000 1.266 251 I HN 0.509 nan 8.210 nan 0.000 0.461 252 L N 5.409 126.665 121.223 0.055 0.000 2.455 252 L HA 0.300 4.641 4.340 0.000 0.000 0.272 252 L C 0.447 177.364 176.870 0.077 0.000 1.174 252 L CA 0.546 55.429 54.840 0.072 0.000 0.869 252 L CB 0.733 42.840 42.059 0.080 0.000 1.130 252 L HN 0.642 nan 8.230 nan 0.000 0.474 253 S N 1.820 117.568 115.700 0.081 0.000 2.580 253 S HA 0.317 4.787 4.470 0.000 0.000 0.281 253 S C -0.667 173.993 174.600 0.100 0.000 1.129 253 S CA -0.869 57.383 58.200 0.086 0.000 0.862 253 S CB 1.292 64.522 63.200 0.048 0.000 1.090 253 S HN 0.729 nan 8.310 nan 0.000 0.451 254 N N 1.552 120.318 118.700 0.111 0.000 2.338 254 N HA 0.237 4.977 4.740 0.000 0.000 0.251 254 N C -0.064 175.555 175.510 0.181 0.000 1.199 254 N CA 0.025 53.150 53.050 0.126 0.000 0.879 254 N CB -0.449 38.102 38.487 0.107 0.000 1.159 254 N HN 0.853 nan 8.380 nan 0.000 0.514 255 H N 0.186 119.277 119.070 0.035 0.000 2.862 255 H HA -0.099 4.457 4.556 0.000 0.000 0.290 255 H C 1.106 176.439 175.328 0.008 0.000 1.211 255 H CA 0.830 56.889 56.048 0.019 0.000 1.140 255 H CB -1.380 28.395 29.762 0.021 0.000 1.341 255 H HN 0.702 nan 8.280 nan 0.000 0.392 256 G N -0.778 108.055 108.800 0.055 0.000 2.273 256 G HA2 -0.005 3.955 3.960 0.000 0.000 0.280 256 G HA3 -0.005 3.955 3.960 0.000 0.000 0.280 256 G C 1.472 176.405 174.900 0.055 0.000 1.047 256 G CA 1.203 46.325 45.100 0.037 0.000 0.869 256 G HN 1.801 nan 8.290 nan 0.000 0.502 257 G N -1.304 107.547 108.800 0.084 0.000 2.203 257 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 257 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 257 G C 0.979 175.907 174.900 0.047 0.000 1.012 257 G CA 1.301 46.443 45.100 0.071 0.000 0.749 257 G HN 1.031 nan 8.290 nan 0.000 0.512 258 R N -1.130 119.412 120.500 0.069 0.000 2.290 258 R HA 0.198 4.538 4.340 0.000 0.000 0.197 258 R C 2.274 178.575 176.300 0.002 0.000 0.913 258 R CA 0.672 56.791 56.100 0.033 0.000 1.040 258 R CB 0.043 30.383 30.300 0.067 0.000 0.992 258 R HN 0.351 nan 8.270 nan 0.000 0.500 259 Q N -0.230 119.573 119.800 0.006 0.000 2.388 259 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 259 Q C -0.110 175.886 176.000 -0.006 0.000 0.946 259 Q CA 0.578 56.354 55.803 -0.044 0.000 0.880 259 Q CB 0.438 29.114 28.738 -0.103 0.000 0.997 259 Q HN 0.075 nan 8.270 nan 0.000 0.552 260 L N 1.926 123.159 121.223 0.015 0.000 2.377 260 L HA 0.248 4.588 4.340 0.000 0.000 0.270 260 L C 0.279 177.168 176.870 0.031 0.000 0.991 260 L CA 0.035 54.887 54.840 0.020 0.000 0.851 260 L CB 1.504 43.573 42.059 0.018 0.000 1.218 260 L HN -0.088 nan 8.230 nan 0.000 0.420 261 D N 2.136 122.553 120.400 0.029 0.000 2.149 261 D HA -0.210 4.430 4.640 0.000 0.000 0.194 261 D C 1.200 177.534 176.300 0.057 0.000 1.001 261 D CA 1.797 55.819 54.000 0.037 0.000 0.849 261 D CB 0.313 41.119 40.800 0.010 0.000 0.939 261 D HN 0.695 nan 8.370 nan 0.000 0.449 262 C N 0.891 120.215 119.300 0.041 0.000 2.559 262 C HA 0.641 5.101 4.460 0.000 0.000 0.300 262 C C 0.920 175.905 174.990 -0.008 0.000 1.288 262 C CA -0.613 58.416 59.018 0.018 0.000 1.699 262 C CB -1.915 25.835 27.740 0.016 0.000 1.819 262 C HN 0.364 nan 8.230 nan 0.000 0.600 263 A N 1.405 124.235 122.820 0.018 0.000 2.462 263 A HA 0.484 4.804 4.320 0.000 0.000 0.243 263 A C 0.391 177.993 177.584 0.030 0.000 1.076 263 A CA -0.191 51.864 52.037 0.029 0.000 0.773 263 A CB 0.085 19.117 19.000 0.052 0.000 1.010 263 A HN 0.681 nan 8.150 nan 0.000 0.493 264 I N 0.479 121.069 120.570 0.034 0.000 3.060 264 I HA 0.377 4.547 4.170 0.000 0.000 0.285 264 I C 0.642 176.843 176.117 0.140 0.000 1.190 264 I CA -0.212 61.128 61.300 0.067 0.000 1.363 264 I CB 0.668 38.706 38.000 0.064 0.000 1.396 264 I HN 0.515 nan 8.210 nan 0.000 0.607 265 S N 3.959 119.786 115.700 0.213 0.000 2.565 265 S HA 0.354 4.824 4.470 0.000 0.000 0.274 265 S C -1.150 173.493 174.600 0.071 0.000 1.309 265 S CA -1.427 56.838 58.200 0.107 0.000 1.043 265 S CB 0.812 63.978 63.200 -0.057 0.000 0.939 265 S HN 0.658 nan 8.310 nan 0.000 0.504 266 P HA -0.126 nan 4.420 nan 0.000 0.221 266 P C 1.444 178.789 177.300 0.074 0.000 1.145 266 P CA 0.998 64.149 63.100 0.086 0.000 0.795 266 P CB 0.000 31.769 31.700 0.115 0.000 0.775 267 M N -0.078 119.537 119.600 0.025 0.000 2.279 267 M HA -0.105 4.375 4.480 0.000 0.000 0.264 267 M C 1.820 178.201 176.300 0.135 0.000 1.062 267 M CA 1.439 56.750 55.300 0.018 0.000 1.099 267 M CB -1.297 31.227 32.600 -0.127 0.000 1.394 267 M HN 0.112 nan 8.290 nan 0.000 0.426 268 E N 0.033 120.307 120.200 0.123 0.000 2.268 268 E HA -0.096 4.254 4.350 0.000 0.000 0.195 268 E C 1.520 178.192 176.600 0.120 0.000 0.995 268 E CA 1.199 57.684 56.400 0.141 0.000 0.836 268 E CB 0.126 29.893 29.700 0.112 0.000 0.763 268 E HN 0.506 nan 8.360 nan 0.000 0.491 269 V N -1.928 118.046 119.914 0.099 0.000 3.252 269 V HA 0.137 4.257 4.120 0.000 0.000 0.320 269 V C 1.403 177.542 176.094 0.075 0.000 1.459 269 V CA -0.261 62.089 62.300 0.084 0.000 1.095 269 V CB 0.198 32.066 31.823 0.074 0.000 0.997 269 V HN 0.037 nan 8.190 nan 0.000 0.469 270 L N 2.501 123.768 121.223 0.072 0.000 1.976 270 L HA 0.146 4.486 4.340 0.000 0.000 0.209 270 L C 2.641 179.535 176.870 0.040 0.000 1.071 270 L CA 2.863 57.733 54.840 0.050 0.000 0.746 270 L CB -1.021 41.053 42.059 0.025 0.000 0.890 270 L HN 0.302 nan 8.230 nan 0.000 0.432 271 A N -1.104 121.741 122.820 0.042 0.000 1.908 271 A HA -0.296 4.024 4.320 0.000 0.000 0.218 271 A C 2.351 179.963 177.584 0.048 0.000 1.181 271 A CA 1.993 54.055 52.037 0.042 0.000 0.627 271 A CB -0.778 18.260 19.000 0.064 0.000 0.818 271 A HN 0.705 nan 8.150 nan 0.000 0.445 272 Q N -0.365 119.469 119.800 0.057 0.000 2.046 272 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 272 Q C 2.273 178.299 176.000 0.044 0.000 0.975 272 Q CA 1.739 57.572 55.803 0.050 0.000 0.836 272 Q CB -0.120 28.650 28.738 0.053 0.000 0.896 272 Q HN 0.625 nan 8.270 nan 0.000 0.428 273 S N -0.121 115.608 115.700 0.048 0.000 2.382 273 S HA -0.122 4.348 4.470 0.000 0.000 0.228 273 S C 1.948 176.572 174.600 0.039 0.000 1.027 273 S CA 1.196 59.424 58.200 0.046 0.000 0.991 273 S CB -0.172 63.060 63.200 0.054 0.000 0.823 273 S HN 0.220 nan 8.310 nan 0.000 0.469 274 V N 1.746 121.682 119.914 0.036 0.000 2.358 274 V HA -0.161 3.959 4.120 0.000 0.000 0.246 274 V C 2.603 178.714 176.094 0.029 0.000 1.047 274 V CA 1.659 63.978 62.300 0.031 0.000 1.035 274 V CB -1.082 30.756 31.823 0.026 0.000 0.658 274 V HN 0.542 nan 8.190 nan 0.000 0.452 275 A N -0.364 122.475 122.820 0.030 0.000 1.898 275 A HA -0.221 4.099 4.320 0.000 0.000 0.216 275 A C 2.336 179.934 177.584 0.024 0.000 1.181 275 A CA 2.066 54.120 52.037 0.028 0.000 0.620 275 A CB -0.372 18.646 19.000 0.030 0.000 0.819 275 A HN 0.514 nan 8.150 nan 0.000 0.442 276 K N -0.502 119.913 120.400 0.025 0.000 2.076 276 K HA -0.106 4.214 4.320 0.000 0.000 0.204 276 K C 2.189 178.800 176.600 0.019 0.000 1.051 276 K CA 1.771 58.070 56.287 0.021 0.000 0.949 276 K CB -0.240 32.273 32.500 0.021 0.000 0.726 276 K HN 0.592 nan 8.250 nan 0.000 0.443 277 T N -2.838 111.730 114.554 0.024 0.000 2.857 277 T HA 0.047 4.397 4.350 0.000 0.000 0.266 277 T C 1.557 176.270 174.700 0.021 0.000 1.048 277 T CA 1.021 63.135 62.100 0.024 0.000 1.139 277 T CB -0.517 68.370 68.868 0.032 0.000 0.874 277 T HN 0.403 nan 8.240 nan 0.000 0.455 278 G N 1.658 110.471 108.800 0.022 0.000 2.168 278 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 278 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 278 G C 0.055 174.968 174.900 0.021 0.000 0.997 278 G CA 0.636 45.747 45.100 0.020 0.000 0.708 278 G HN 0.697 nan 8.290 nan 0.000 0.520 279 K N -0.607 119.808 120.400 0.025 0.000 2.378 279 K HA 0.555 4.875 4.320 0.000 0.000 0.244 279 K C -2.805 173.814 176.600 0.031 0.000 1.039 279 K CA -2.318 53.986 56.287 0.027 0.000 0.863 279 K CB 0.846 33.363 32.500 0.030 0.000 1.326 279 K HN -0.130 nan 8.250 nan 0.000 0.460 280 P HA 0.053 nan 4.420 nan 0.000 0.262 280 P C -0.778 176.546 177.300 0.041 0.000 1.199 280 P CA 0.002 63.124 63.100 0.037 0.000 0.763 280 P CB 0.320 32.047 31.700 0.045 0.000 0.790 281 V N 6.131 126.066 119.914 0.035 0.000 2.304 281 V HA 0.206 4.326 4.120 0.000 0.000 0.278 281 V C 0.330 176.440 176.094 0.028 0.000 1.018 281 V CA -0.425 61.897 62.300 0.037 0.000 0.814 281 V CB 0.798 32.642 31.823 0.036 0.000 1.021 281 V HN 0.371 nan 8.190 nan 0.000 0.440 282 L N 5.011 126.252 121.223 0.029 0.000 2.448 282 L HA 0.671 5.011 4.340 0.000 0.000 0.258 282 L C -0.144 176.722 176.870 -0.007 0.000 1.104 282 L CA -0.108 54.733 54.840 0.002 0.000 0.800 282 L CB 1.350 43.419 42.059 0.018 0.000 1.241 282 L HN 0.548 nan 8.230 nan 0.000 0.472 283 I N -0.722 119.812 120.570 -0.061 0.000 2.947 283 I HA 0.428 4.598 4.170 0.000 0.000 0.301 283 I C -2.141 173.907 176.117 -0.116 0.000 1.453 283 I CA -0.333 60.954 61.300 -0.022 0.000 0.984 283 I CB 2.338 40.385 38.000 0.079 0.000 1.333 283 I HN 0.863 nan 8.210 nan 0.000 0.475 284 D N 2.272 122.711 120.400 0.065 0.000 2.692 284 D HA 0.642 5.282 4.640 0.000 0.000 0.303 284 D C -1.559 174.965 176.300 0.372 0.000 1.278 284 D CA -0.394 53.678 54.000 0.120 0.000 0.852 284 D CB 1.817 42.599 40.800 -0.029 0.000 1.375 284 D HN 0.549 nan 8.370 nan 0.000 0.453 285 S N -1.183 114.740 115.700 0.372 0.000 3.685 285 S HA 0.448 4.918 4.470 0.000 0.000 0.804 285 S C 0.578 175.319 174.600 0.235 0.000 0.437 285 S CA 0.662 59.008 58.200 0.244 0.000 1.438 285 S CB -1.334 61.962 63.200 0.159 0.000 0.847 285 S HN 1.964 nan 8.310 nan 0.000 1.106 286 G N 1.191 110.119 108.800 0.212 0.000 2.218 286 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 286 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 286 G C -0.121 174.850 174.900 0.119 0.000 0.994 286 G CA -0.221 44.979 45.100 0.168 0.000 0.637 286 G HN 0.830 nan 8.290 nan 0.000 0.505 287 F N 1.663 121.683 119.950 0.115 0.000 2.541 287 F HA 0.567 5.094 4.527 0.000 0.000 0.378 287 F C 1.722 177.474 175.800 -0.080 0.000 1.068 287 F CA 0.117 58.068 58.000 -0.083 0.000 1.199 287 F CB 0.781 39.740 39.000 -0.069 0.000 1.091 287 F HN -0.048 nan 8.300 nan 0.000 0.555 288 R N 1.170 121.666 120.500 -0.006 0.000 2.650 288 R HA 0.208 4.548 4.340 0.000 0.000 0.212 288 R C 0.426 176.731 176.300 0.007 0.000 0.904 288 R CA -0.113 56.011 56.100 0.039 0.000 1.021 288 R CB 0.389 30.726 30.300 0.062 0.000 1.519 288 R HN 0.367 nan 8.270 nan 0.000 0.639 289 R N -0.005 120.453 120.500 -0.070 0.000 2.720 289 R HA 0.407 4.747 4.340 0.000 0.000 0.272 289 R C 1.132 177.410 176.300 -0.035 0.000 0.991 289 R CA -0.155 55.918 56.100 -0.045 0.000 1.010 289 R CB 1.085 31.349 30.300 -0.060 0.000 1.141 289 R HN 0.151 nan 8.270 nan 0.000 0.494 290 G N 0.140 108.940 108.800 0.001 0.000 2.443 290 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 290 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 290 G C 1.218 176.145 174.900 0.044 0.000 1.131 290 G CA 1.034 46.141 45.100 0.011 0.000 0.775 290 G HN 0.621 nan 8.290 nan 0.000 0.547 291 S N 1.071 116.814 115.700 0.071 0.000 2.402 291 S HA -0.105 4.365 4.470 0.000 0.000 0.229 291 S C 1.735 176.381 174.600 0.076 0.000 1.021 291 S CA 1.478 59.804 58.200 0.209 0.000 0.974 291 S CB -0.205 63.154 63.200 0.263 0.000 0.800 291 S HN 0.315 nan 8.310 nan 0.000 0.484 292 D N 2.129 122.419 120.400 -0.184 0.000 2.084 292 D HA 0.001 4.641 4.640 0.000 0.000 0.194 292 D C 1.988 178.271 176.300 -0.029 0.000 0.990 292 D CA 1.191 54.821 54.000 -0.617 0.000 0.826 292 D CB -0.500 39.460 40.800 -1.399 0.000 0.971 292 D HN 0.422 nan 8.370 nan 0.000 0.453 293 I N 0.764 121.433 120.570 0.166 0.000 2.208 293 I HA -0.247 3.923 4.170 0.000 0.000 0.245 293 I C 2.502 178.704 176.117 0.142 0.000 1.097 293 I CA 0.737 62.170 61.300 0.221 0.000 1.363 293 I CB -0.134 37.896 38.000 0.049 0.000 1.051 293 I HN -0.118 nan 8.210 nan 0.000 0.413 294 V N 0.631 120.618 119.914 0.123 0.000 2.427 294 V HA -0.263 3.857 4.120 0.000 0.000 0.248 294 V C 2.381 178.572 176.094 0.160 0.000 1.051 294 V CA 1.753 64.125 62.300 0.121 0.000 1.048 294 V CB -0.612 31.291 31.823 0.134 0.000 0.666 294 V HN 0.384 nan 8.190 nan 0.000 0.456 295 K N 0.286 120.795 120.400 0.183 0.000 2.057 295 K HA -0.134 4.186 4.320 0.000 0.000 0.207 295 K C 2.287 178.854 176.600 -0.056 0.000 1.049 295 K CA 1.510 57.815 56.287 0.030 0.000 0.931 295 K CB -0.393 32.082 32.500 -0.042 0.000 0.714 295 K HN 0.481 nan 8.250 nan 0.000 0.440 296 A N 1.317 124.198 122.820 0.101 0.000 1.898 296 A HA -0.099 4.221 4.320 0.000 0.000 0.216 296 A C 2.109 179.708 177.584 0.026 0.000 1.181 296 A CA 1.115 53.215 52.037 0.105 0.000 0.620 296 A CB -0.583 18.660 19.000 0.405 0.000 0.819 296 A HN 0.146 nan 8.150 nan 0.000 0.442 297 L N -0.749 120.492 121.223 0.031 0.000 2.083 297 L HA -0.197 4.143 4.340 0.000 0.000 0.209 297 L C 3.042 179.904 176.870 -0.013 0.000 1.083 297 L CA 1.008 55.844 54.840 -0.007 0.000 0.752 297 L CB -0.489 41.557 42.059 -0.021 0.000 0.899 297 L HN 0.454 nan 8.230 nan 0.000 0.433 298 A N -0.251 122.565 122.820 -0.008 0.000 1.969 298 A HA -0.113 4.207 4.320 0.000 0.000 0.218 298 A C 2.127 179.703 177.584 -0.014 0.000 1.169 298 A CA 1.140 53.180 52.037 0.005 0.000 0.635 298 A CB -0.491 18.542 19.000 0.054 0.000 0.810 298 A HN 0.396 nan 8.150 nan 0.000 0.445 299 L N -1.671 119.507 121.223 -0.076 0.000 2.599 299 L HA 0.163 4.503 4.340 0.000 0.000 0.230 299 L C 1.692 178.542 176.870 -0.034 0.000 1.141 299 L CA 0.665 55.448 54.840 -0.095 0.000 0.877 299 L CB 0.077 42.007 42.059 -0.216 0.000 1.009 299 L HN 0.607 nan 8.230 nan 0.000 0.447 300 G N -0.913 107.878 108.800 -0.015 0.000 2.229 300 G HA2 -0.186 3.774 3.960 0.000 0.000 0.189 300 G HA3 -0.186 3.774 3.960 0.000 0.000 0.189 300 G C 0.426 175.327 174.900 0.002 0.000 1.000 300 G CA -0.210 44.891 45.100 0.001 0.000 0.663 300 G HN 0.388 nan 8.290 nan 0.000 0.493 301 A N 0.460 123.278 122.820 -0.002 0.000 2.531 301 A HA 0.565 4.885 4.320 0.000 0.000 0.236 301 A C 1.128 178.705 177.584 -0.012 0.000 1.062 301 A CA 1.490 53.525 52.037 -0.003 0.000 0.760 301 A CB 0.402 19.400 19.000 -0.004 0.000 0.995 301 A HN 0.698 nan 8.150 nan 0.000 0.501 302 E N 1.117 121.313 120.200 -0.007 0.000 2.170 302 E HA 0.314 4.665 4.350 0.000 0.000 0.191 302 E C 0.454 177.037 176.600 -0.028 0.000 0.981 302 E CA 1.190 57.587 56.400 -0.005 0.000 0.830 302 E CB 0.076 29.787 29.700 0.019 0.000 0.775 302 E HN 1.002 nan 8.360 nan 0.000 0.470 303 A N -0.732 122.055 122.820 -0.056 0.000 2.586 303 A HA 0.538 4.859 4.320 0.000 0.000 0.291 303 A C -1.645 175.828 177.584 -0.185 0.000 1.062 303 A CA -0.731 51.241 52.037 -0.108 0.000 0.666 303 A CB 1.617 20.562 19.000 -0.092 0.000 1.281 303 A HN -0.016 nan 8.150 nan 0.000 0.421 304 V N 0.923 120.672 119.914 -0.276 0.000 2.555 304 V HA 0.560 4.680 4.120 0.000 0.000 0.302 304 V C -0.846 175.018 176.094 -0.385 0.000 1.038 304 V CA -0.447 61.574 62.300 -0.465 0.000 0.887 304 V CB 1.355 32.733 31.823 -0.741 0.000 0.991 304 V HN 0.702 nan 8.190 nan 0.000 0.434 305 L N 5.237 126.241 121.223 -0.364 0.000 2.307 305 L HA 0.536 4.876 4.340 0.000 0.000 0.282 305 L C -0.246 176.475 176.870 -0.248 0.000 1.051 305 L CA 0.040 54.711 54.840 -0.282 0.000 0.804 305 L CB 1.188 43.106 42.059 -0.235 0.000 1.197 305 L HN 0.404 nan 8.230 nan 0.000 0.431 306 L N 2.070 123.170 121.223 -0.205 0.000 2.307 306 L HA 0.585 4.925 4.340 0.000 0.000 0.282 306 L C 0.875 177.658 176.870 -0.145 0.000 1.051 306 L CA -0.151 54.600 54.840 -0.148 0.000 0.804 306 L CB 1.451 43.430 42.059 -0.133 0.000 1.197 306 L HN 0.826 nan 8.230 nan 0.000 0.431 307 G N 1.795 110.518 108.800 -0.128 0.000 2.601 307 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 307 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 307 G C 1.190 175.961 174.900 -0.216 0.000 2.067 307 G CA -0.197 44.808 45.100 -0.158 0.000 0.774 307 G HN 0.558 nan 8.290 nan 0.000 0.729 308 R N 0.645 120.977 120.500 -0.280 0.000 2.096 308 R HA 0.000 4.340 4.340 0.000 0.000 0.235 308 R C 2.883 178.689 176.300 -0.823 0.000 1.127 308 R CA 1.088 56.846 56.100 -0.570 0.000 0.968 308 R CB -0.490 29.470 30.300 -0.567 0.000 0.861 308 R HN 0.344 nan 8.270 nan 0.000 0.440 309 A N 1.301 123.881 122.820 -0.401 0.000 1.859 309 A HA -0.265 4.055 4.320 0.000 0.000 0.218 309 A C 2.335 179.824 177.584 -0.159 0.000 1.209 309 A CA 2.647 54.585 52.037 -0.165 0.000 0.639 309 A CB -1.306 17.672 19.000 -0.036 0.000 0.835 309 A HN 0.518 nan 8.150 nan 0.000 0.450 310 T N -1.275 113.180 114.554 -0.164 0.000 2.915 310 T HA 0.021 4.371 4.350 0.000 0.000 0.269 310 T C 1.743 176.371 174.700 -0.120 0.000 1.071 310 T CA 1.251 63.270 62.100 -0.136 0.000 1.132 310 T CB -0.477 68.327 68.868 -0.106 0.000 0.878 310 T HN 0.306 nan 8.240 nan 0.000 0.479 311 L N -0.706 120.413 121.223 -0.174 0.000 2.191 311 L HA -0.035 4.305 4.340 0.000 0.000 0.212 311 L C 2.482 179.360 176.870 0.013 0.000 1.103 311 L CA 1.207 55.985 54.840 -0.103 0.000 0.769 311 L CB -0.651 41.315 42.059 -0.155 0.000 0.908 311 L HN 0.223 nan 8.230 nan 0.000 0.438 312 Y N 0.042 120.371 120.300 0.047 0.000 2.200 312 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 312 Y C 2.598 178.570 175.900 0.120 0.000 1.137 312 Y CA 0.821 58.990 58.100 0.115 0.000 1.163 312 Y CB -1.326 37.223 38.460 0.148 0.000 0.988 312 Y HN 0.070 nan 8.280 nan 0.000 0.518 313 G N -0.298 108.578 108.800 0.128 0.000 2.408 313 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 313 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 313 G C 1.718 176.581 174.900 -0.061 0.000 1.150 313 G CA 0.935 46.011 45.100 -0.039 0.000 0.776 313 G HN 0.347 nan 8.290 nan 0.000 0.542 314 L N 1.289 122.464 121.223 -0.079 0.000 2.005 314 L HA 0.226 4.566 4.340 0.000 0.000 0.207 314 L C 3.048 179.857 176.870 -0.102 0.000 1.072 314 L CA 2.245 56.981 54.840 -0.173 0.000 0.744 314 L CB -0.728 41.301 42.059 -0.050 0.000 0.895 314 L HN 0.201 nan 8.230 nan 0.000 0.433 315 A N -0.709 122.200 122.820 0.149 0.000 1.972 315 A HA -0.047 4.273 4.320 0.000 0.000 0.219 315 A C 2.349 180.130 177.584 0.328 0.000 1.169 315 A CA 1.756 53.989 52.037 0.326 0.000 0.635 315 A CB -0.994 18.208 19.000 0.337 0.000 0.810 315 A HN 0.598 nan 8.150 nan 0.000 0.446 316 A N -0.805 122.133 122.820 0.197 0.000 1.878 316 A HA 0.131 4.451 4.320 0.000 0.000 0.213 316 A C 1.872 179.490 177.584 0.057 0.000 1.192 316 A CA 1.119 53.258 52.037 0.170 0.000 0.619 316 A CB -0.020 19.086 19.000 0.176 0.000 0.837 316 A HN 0.427 nan 8.150 nan 0.000 0.446 317 R N -1.556 118.820 120.500 -0.205 0.000 2.615 317 R HA 0.363 4.703 4.340 0.000 0.000 0.448 317 R C 0.805 176.524 176.300 -0.969 0.000 1.009 317 R CA 0.243 56.098 56.100 -0.409 0.000 1.111 317 R CB 0.582 30.822 30.300 -0.099 0.000 1.461 317 R HN 0.654 nan 8.270 nan 0.000 0.587 318 G N 1.812 109.466 108.800 -1.911 0.000 2.574 318 G HA2 -0.435 3.525 3.960 0.000 0.000 0.282 318 G HA3 -0.435 3.525 3.960 0.000 0.000 0.282 318 G C 0.770 175.213 174.900 -0.761 0.000 1.257 318 G CA 0.568 44.450 45.100 -2.029 0.000 0.956 318 G HN 0.421 nan 8.290 nan 0.000 0.560 319 E N -0.971 118.956 120.200 -0.455 0.000 2.070 319 E HA -0.165 4.185 4.350 0.000 0.000 0.197 319 E C 2.720 179.204 176.600 -0.194 0.000 1.004 319 E CA 2.204 58.465 56.400 -0.231 0.000 0.805 319 E CB -0.422 29.208 29.700 -0.116 0.000 0.744 319 E HN 0.546 nan 8.360 nan 0.000 0.451 320 T N -0.398 114.055 114.554 -0.169 0.000 2.833 320 T HA -0.110 4.240 4.350 0.000 0.000 0.269 320 T C 1.621 176.248 174.700 -0.123 0.000 1.054 320 T CA 1.021 63.053 62.100 -0.114 0.000 1.135 320 T CB -0.434 68.393 68.868 -0.069 0.000 0.869 320 T HN 0.401 nan 8.240 nan 0.000 0.466 321 G N 0.883 109.578 108.800 -0.175 0.000 2.408 321 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 321 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 321 G C 1.641 176.405 174.900 -0.227 0.000 1.150 321 G CA 0.733 45.761 45.100 -0.120 0.000 0.776 321 G HN 0.458 nan 8.290 nan 0.000 0.542 322 V N 1.258 121.040 119.914 -0.220 0.000 2.379 322 V HA -0.106 4.014 4.120 0.000 0.000 0.245 322 V C 2.490 178.475 176.094 -0.182 0.000 1.044 322 V CA 1.851 64.029 62.300 -0.202 0.000 1.036 322 V CB -0.344 31.381 31.823 -0.163 0.000 0.664 322 V HN 0.249 nan 8.190 nan 0.000 0.453 323 D N 0.350 120.661 120.400 -0.150 0.000 2.123 323 D HA -0.185 4.455 4.640 0.000 0.000 0.196 323 D C 2.179 178.404 176.300 -0.124 0.000 0.992 323 D CA 1.486 55.416 54.000 -0.116 0.000 0.833 323 D CB -0.141 40.606 40.800 -0.088 0.000 0.954 323 D HN 0.578 nan 8.370 nan 0.000 0.455 324 E N 0.309 120.424 120.200 -0.142 0.000 2.077 324 E HA -0.108 4.242 4.350 0.000 0.000 0.193 324 E C 2.334 178.791 176.600 -0.238 0.000 0.989 324 E CA 0.581 56.900 56.400 -0.135 0.000 0.800 324 E CB 0.076 29.751 29.700 -0.042 0.000 0.746 324 E HN 0.079 nan 8.360 nan 0.000 0.452 325 V N 1.500 121.168 119.914 -0.410 0.000 2.427 325 V HA -0.227 3.893 4.120 0.000 0.000 0.248 325 V C 2.244 178.219 176.094 -0.198 0.000 1.051 325 V CA 1.358 63.417 62.300 -0.401 0.000 1.048 325 V CB -0.372 31.190 31.823 -0.435 0.000 0.666 325 V HN 0.271 nan 8.190 nan 0.000 0.456 326 L N -0.606 120.519 121.223 -0.164 0.000 2.109 326 L HA -0.133 4.207 4.340 0.000 0.000 0.207 326 L C 2.620 179.439 176.870 -0.085 0.000 1.086 326 L CA 1.692 56.465 54.840 -0.113 0.000 0.760 326 L CB -0.878 41.119 42.059 -0.104 0.000 0.910 326 L HN 0.331 nan 8.230 nan 0.000 0.437 327 T N 0.375 114.880 114.554 -0.081 0.000 2.746 327 T HA -0.136 4.214 4.350 0.000 0.000 0.267 327 T C 1.991 176.671 174.700 -0.033 0.000 1.039 327 T CA 1.187 63.256 62.100 -0.051 0.000 1.142 327 T CB -0.170 68.674 68.868 -0.040 0.000 0.866 327 T HN 0.170 nan 8.240 nan 0.000 0.444 328 L N 0.386 121.589 121.223 -0.033 0.000 2.046 328 L HA -0.021 4.319 4.340 0.000 0.000 0.208 328 L C 2.479 179.345 176.870 -0.006 0.000 1.077 328 L CA 1.086 55.928 54.840 0.004 0.000 0.747 328 L CB -0.543 41.532 42.059 0.027 0.000 0.896 328 L HN 0.247 nan 8.230 nan 0.000 0.432 329 L N -0.232 120.971 121.223 -0.032 0.000 2.083 329 L HA -0.231 4.109 4.340 0.000 0.000 0.209 329 L C 2.705 179.555 176.870 -0.034 0.000 1.083 329 L CA 1.275 56.096 54.840 -0.031 0.000 0.752 329 L CB -0.429 41.601 42.059 -0.050 0.000 0.899 329 L HN 0.284 nan 8.230 nan 0.000 0.433 330 K N 0.302 120.677 120.400 -0.041 0.000 2.025 330 K HA -0.157 4.163 4.320 0.000 0.000 0.207 330 K C 2.158 178.739 176.600 -0.031 0.000 1.049 330 K CA 1.261 57.523 56.287 -0.041 0.000 0.933 330 K CB -0.048 32.426 32.500 -0.043 0.000 0.714 330 K HN 0.244 nan 8.250 nan 0.000 0.438 331 A N 1.423 124.232 122.820 -0.020 0.000 1.933 331 A HA -0.207 4.113 4.320 0.000 0.000 0.218 331 A C 1.889 179.466 177.584 -0.012 0.000 1.175 331 A CA 1.993 54.023 52.037 -0.011 0.000 0.628 331 A CB -0.662 18.341 19.000 0.006 0.000 0.814 331 A HN 0.487 nan 8.150 nan 0.000 0.444 332 D N 0.223 120.619 120.400 -0.006 0.000 2.084 332 D HA -0.135 4.505 4.640 0.000 0.000 0.194 332 D C 1.824 178.110 176.300 -0.023 0.000 0.990 332 D CA 1.426 55.424 54.000 -0.004 0.000 0.826 332 D CB -0.283 40.521 40.800 0.007 0.000 0.971 332 D HN 0.473 nan 8.370 nan 0.000 0.453 333 I N 0.399 120.951 120.570 -0.031 0.000 2.163 333 I HA -0.261 3.909 4.170 0.000 0.000 0.243 333 I C 2.188 178.266 176.117 -0.064 0.000 1.085 333 I CA 1.516 62.788 61.300 -0.047 0.000 1.347 333 I CB -0.332 37.638 38.000 -0.049 0.000 1.044 333 I HN 0.072 nan 8.210 nan 0.000 0.408 334 D N 0.956 121.323 120.400 -0.054 0.000 2.092 334 D HA -0.271 4.370 4.640 0.000 0.000 0.193 334 D C 2.342 178.604 176.300 -0.063 0.000 0.994 334 D CA 1.521 55.487 54.000 -0.056 0.000 0.828 334 D CB -0.110 40.666 40.800 -0.041 0.000 0.963 334 D HN 0.056 nan 8.370 nan 0.000 0.450 335 R N -0.732 119.737 120.500 -0.051 0.000 2.105 335 R HA -0.127 4.213 4.340 0.000 0.000 0.239 335 R C 1.893 178.142 176.300 -0.085 0.000 1.135 335 R CA 1.856 57.924 56.100 -0.053 0.000 0.967 335 R CB -0.346 29.934 30.300 -0.033 0.000 0.861 335 R HN 0.223 nan 8.270 nan 0.000 0.442 336 T N 1.297 115.787 114.554 -0.107 0.000 2.777 336 T HA -0.073 4.277 4.350 0.000 0.000 0.266 336 T C 1.799 176.349 174.700 -0.251 0.000 1.040 336 T CA 1.239 63.224 62.100 -0.190 0.000 1.141 336 T CB -0.097 68.662 68.868 -0.182 0.000 0.868 336 T HN 0.175 nan 8.240 nan 0.000 0.444 337 L N 0.880 121.986 121.223 -0.194 0.000 2.046 337 L HA -0.101 4.239 4.340 0.000 0.000 0.208 337 L C 3.100 179.879 176.870 -0.152 0.000 1.077 337 L CA 1.246 55.966 54.840 -0.200 0.000 0.747 337 L CB -0.765 41.203 42.059 -0.152 0.000 0.896 337 L HN 0.248 nan 8.230 nan 0.000 0.432 338 A N -0.480 122.274 122.820 -0.110 0.000 1.908 338 A HA -0.289 4.031 4.320 0.000 0.000 0.218 338 A C 2.213 179.754 177.584 -0.072 0.000 1.181 338 A CA 1.856 53.849 52.037 -0.074 0.000 0.627 338 A CB -0.513 18.453 19.000 -0.056 0.000 0.818 338 A HN 0.359 nan 8.150 nan 0.000 0.445 339 Q N -0.224 119.515 119.800 -0.100 0.000 2.119 339 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 339 Q C 1.867 177.815 176.000 -0.086 0.000 0.972 339 Q CA 1.774 57.523 55.803 -0.090 0.000 0.847 339 Q CB -0.430 28.241 28.738 -0.111 0.000 0.903 339 Q HN 0.896 nan 8.270 nan 0.000 0.433 340 I N -4.856 115.626 120.570 -0.146 0.000 3.684 340 I HA 0.343 4.513 4.170 0.000 0.000 0.304 340 I C 0.909 177.085 176.117 0.099 0.000 1.278 340 I CA 0.639 61.908 61.300 -0.051 0.000 1.272 340 I CB -0.167 37.723 38.000 -0.184 0.000 1.029 340 I HN 0.187 nan 8.210 nan 0.000 0.458 341 G N 1.504 110.320 108.800 0.026 0.000 2.182 341 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 341 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 341 G C 0.048 175.012 174.900 0.107 0.000 1.042 341 G CA 0.046 45.191 45.100 0.076 0.000 0.775 341 G HN 0.563 nan 8.290 nan 0.000 0.501 342 C N 1.968 121.243 119.300 -0.041 0.000 2.621 342 C HA 0.615 5.075 4.460 0.000 0.000 0.272 342 C C 0.194 175.120 174.990 -0.106 0.000 1.119 342 C CA -1.293 57.653 59.018 -0.119 0.000 1.593 342 C CB 0.368 27.800 27.740 -0.513 0.000 1.749 342 C HN 0.391 nan 8.230 nan 0.000 0.420 343 P HA -0.111 nan 4.420 nan 0.000 0.216 343 P C 0.151 177.421 177.300 -0.049 0.000 1.150 343 P CA 1.515 64.589 63.100 -0.043 0.000 0.837 343 P CB 0.151 31.840 31.700 -0.018 0.000 0.786 344 D N -0.348 120.025 120.400 -0.045 0.000 2.329 344 D HA 0.121 4.761 4.640 0.000 0.000 0.232 344 D C 1.158 177.419 176.300 -0.065 0.000 1.088 344 D CA -0.653 53.322 54.000 -0.043 0.000 0.835 344 D CB 0.977 41.764 40.800 -0.022 0.000 1.078 344 D HN -0.110 nan 8.370 nan 0.000 0.495 345 I N 3.159 123.688 120.570 -0.069 0.000 2.502 345 I HA -0.291 3.879 4.170 0.000 0.000 0.258 345 I C 1.872 177.949 176.117 -0.067 0.000 1.172 345 I CA 1.493 62.744 61.300 -0.082 0.000 1.430 345 I CB 0.247 38.205 38.000 -0.070 0.000 1.086 345 I HN 0.461 nan 8.210 nan 0.000 0.440 346 T N -3.708 110.820 114.554 -0.043 0.000 3.148 346 T HA 0.078 4.428 4.350 0.000 0.000 0.253 346 T C 1.442 176.133 174.700 -0.014 0.000 1.134 346 T CA 0.759 62.844 62.100 -0.025 0.000 1.051 346 T CB -0.070 68.789 68.868 -0.014 0.000 0.959 346 T HN 0.219 nan 8.240 nan 0.000 0.525 347 S N 0.666 116.353 115.700 -0.023 0.000 2.556 347 S HA 0.381 4.851 4.470 0.000 0.000 0.216 347 S C 0.626 175.240 174.600 0.024 0.000 0.970 347 S CA -0.472 57.737 58.200 0.015 0.000 0.912 347 S CB -0.271 62.948 63.200 0.033 0.000 0.790 347 S HN 0.490 nan 8.310 nan 0.000 0.504 348 L N 3.105 124.288 121.223 -0.066 0.000 2.543 348 L HA 0.119 4.459 4.340 0.000 0.000 0.285 348 L C 0.604 177.513 176.870 0.065 0.000 1.236 348 L CA 0.035 54.810 54.840 -0.107 0.000 0.871 348 L CB 0.214 42.197 42.059 -0.128 0.000 1.121 348 L HN 0.278 nan 8.230 nan 0.000 0.501 349 S N 1.382 117.207 115.700 0.209 0.000 2.625 349 S HA 0.467 4.937 4.470 0.000 0.000 0.271 349 S C -2.459 172.281 174.600 0.234 0.000 1.161 349 S CA -1.209 57.112 58.200 0.202 0.000 0.820 349 S CB 1.920 65.237 63.200 0.195 0.000 1.137 349 S HN 0.283 nan 8.310 nan 0.000 0.470 350 P HA 0.014 nan 4.420 nan 0.000 0.228 350 P C 0.508 177.891 177.300 0.140 0.000 1.151 350 P CA 0.968 64.138 63.100 0.116 0.000 0.770 350 P CB -0.083 31.665 31.700 0.080 0.000 0.786 351 D N -1.677 118.799 120.400 0.126 0.000 2.182 351 D HA -0.173 4.467 4.640 0.000 0.000 0.201 351 D C 0.937 177.211 176.300 -0.044 0.000 0.986 351 D CA 1.147 55.146 54.000 -0.001 0.000 0.847 351 D CB -0.419 40.310 40.800 -0.118 0.000 0.942 351 D HN 0.240 nan 8.370 nan 0.000 0.467 352 Y N -0.414 119.945 120.300 0.099 0.000 2.490 352 Y HA 0.253 4.803 4.550 0.000 0.000 0.281 352 Y C 0.596 176.629 175.900 0.222 0.000 1.174 352 Y CA 0.026 58.215 58.100 0.150 0.000 1.295 352 Y CB 0.039 38.591 38.460 0.153 0.000 1.062 352 Y HN -0.092 nan 8.280 nan 0.000 0.522 353 L N 0.125 121.519 121.223 0.285 0.000 2.313 353 L HA 0.555 4.895 4.340 0.000 0.000 0.268 353 L C -0.532 176.461 176.870 0.204 0.000 1.010 353 L CA -1.264 53.719 54.840 0.238 0.000 0.814 353 L CB 1.647 43.815 42.059 0.182 0.000 1.304 353 L HN -0.154 nan 8.230 nan 0.000 0.441 354 Q N 1.640 121.566 119.800 0.210 0.000 2.275 354 Q HA 0.303 4.643 4.340 0.000 0.000 0.266 354 Q C -1.174 174.905 176.000 0.131 0.000 1.002 354 Q CA -0.433 55.457 55.803 0.144 0.000 0.761 354 Q CB 1.515 30.310 28.738 0.094 0.000 1.255 354 Q HN 0.492 nan 8.270 nan 0.000 0.446 355 N N 2.500 121.244 118.700 0.074 0.000 2.520 355 N HA 0.182 4.922 4.740 0.000 0.000 0.273 355 N C -0.634 174.786 175.510 -0.149 0.000 1.155 355 N CA 0.087 53.049 53.050 -0.146 0.000 0.967 355 N CB 0.719 39.106 38.487 -0.166 0.000 1.092 355 N HN 0.473 nan 8.380 nan 0.000 0.457 356 E N 0.000 120.060 120.200 -0.234 0.000 2.725 356 E HA 0.000 4.350 4.350 0.000 0.000 0.291 356 E CA 0.000 56.304 56.400 -0.160 0.000 0.976 356 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 356 E HN 0.000 nan 8.360 nan 0.000 0.440