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 2c91_1_I DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.878 176.870 0.014 0.000 1.165 4 L CA 0.000 54.851 54.840 0.019 0.000 0.813 4 L CB 0.000 42.072 42.059 0.022 0.000 0.961 5 R N 3.780 124.290 120.500 0.017 0.000 2.637 5 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 5 R C -2.564 173.773 176.300 0.061 0.000 1.089 5 R CA -1.347 54.758 56.100 0.009 0.000 1.177 5 R CB 0.048 30.335 30.300 -0.022 0.000 1.091 5 R HN 0.193 nan 8.270 nan 0.000 0.540 6 P HA -0.028 nan 4.420 nan 0.000 0.268 6 P C -0.644 176.738 177.300 0.137 0.000 1.208 6 P CA 0.208 63.329 63.100 0.036 0.000 0.777 6 P CB 0.550 32.165 31.700 -0.142 0.000 0.875 7 A N 2.496 125.363 122.820 0.078 0.000 2.346 7 A HA 0.430 4.750 4.320 -0.000 0.000 0.255 7 A C 0.070 177.690 177.584 0.060 0.000 1.113 7 A CA 0.399 52.484 52.037 0.080 0.000 0.798 7 A CB -0.303 18.715 19.000 0.030 0.000 1.073 7 A HN 0.515 nan 8.150 nan 0.000 0.502 8 T N 0.295 114.844 114.554 -0.008 0.000 2.812 8 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 8 T C -0.715 174.002 174.700 0.027 0.000 0.990 8 T CA -0.314 61.739 62.100 -0.078 0.000 0.960 8 T CB 1.221 69.847 68.868 -0.403 0.000 0.948 8 T HN 0.477 nan 8.240 nan 0.000 0.438 9 V N 3.599 123.511 119.914 -0.004 0.000 2.628 9 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 9 V C -0.509 175.462 176.094 -0.204 0.000 1.045 9 V CA -1.003 61.281 62.300 -0.026 0.000 0.905 9 V CB 2.032 33.738 31.823 -0.195 0.000 0.997 9 V HN 0.716 nan 8.190 nan 0.000 0.436 10 L N 3.745 124.628 121.223 -0.566 0.000 2.257 10 L HA 0.736 5.076 4.340 -0.000 0.000 0.290 10 L C 0.692 177.367 176.870 -0.325 0.000 1.044 10 L CA 0.409 54.823 54.840 -0.709 0.000 0.810 10 L CB 0.788 42.030 42.059 -1.361 0.000 1.193 10 L HN 0.767 nan 8.230 nan 0.000 0.425 11 G N 2.108 110.782 108.800 -0.211 0.000 2.403 11 G HA2 0.384 4.344 3.960 -0.000 0.000 0.259 11 G HA3 0.384 4.344 3.960 -0.000 0.000 0.259 11 G C 0.508 175.324 174.900 -0.141 0.000 1.244 11 G CA 0.308 45.328 45.100 -0.134 0.000 0.849 11 G HN 0.789 nan 8.290 nan 0.000 0.532 12 T N 0.558 115.056 114.554 -0.094 0.000 3.145 12 T HA 0.130 4.480 4.350 -0.000 0.000 0.281 12 T C 1.790 176.411 174.700 -0.131 0.000 1.003 12 T CA -0.176 61.882 62.100 -0.071 0.000 0.901 12 T CB -0.004 68.874 68.868 0.016 0.000 1.112 12 T HN 0.391 nan 8.240 nan 0.000 0.535 13 M N 1.079 120.450 119.600 -0.381 0.000 2.202 13 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 13 M C 1.380 177.434 176.300 -0.411 0.000 1.063 13 M CA 1.675 56.490 55.300 -0.808 0.000 1.097 13 M CB -0.032 32.007 32.600 -0.935 0.000 1.382 13 M HN 0.158 nan 8.290 nan 0.000 0.413 14 E N -0.023 120.024 120.200 -0.255 0.000 2.479 14 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 14 E C 0.092 176.633 176.600 -0.098 0.000 1.049 14 E CA 0.085 56.385 56.400 -0.166 0.000 0.870 14 E CB -0.001 29.613 29.700 -0.142 0.000 0.944 14 E HN 0.576 nan 8.360 nan 0.000 0.492 15 M N 0.382 119.934 119.600 -0.079 0.000 2.292 15 M HA 0.114 4.594 4.480 -0.000 0.000 0.342 15 M C 0.973 177.261 176.300 -0.022 0.000 1.538 15 M CA 0.662 55.939 55.300 -0.038 0.000 1.163 15 M CB 0.456 33.044 32.600 -0.020 0.000 1.823 15 M HN 0.225 nan 8.290 nan 0.000 0.462 16 G N 2.449 111.237 108.800 -0.021 0.000 2.201 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.212 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.212 16 G C 0.644 175.532 174.900 -0.019 0.000 0.994 16 G CA 0.404 45.496 45.100 -0.014 0.000 0.644 16 G HN 0.640 nan 8.290 nan 0.000 0.508 17 R N 0.317 120.797 120.500 -0.033 0.000 1.933 17 R HA 0.327 4.667 4.340 -0.000 0.000 0.167 17 R C 2.337 178.619 176.300 -0.030 0.000 1.823 17 R CA 0.496 56.575 56.100 -0.034 0.000 1.418 17 R CB -0.091 30.176 30.300 -0.054 0.000 1.174 17 R HN 0.218 nan 8.270 nan 0.000 0.476 18 R N 0.402 120.878 120.500 -0.040 0.000 2.334 18 R HA 0.295 4.635 4.340 -0.000 0.000 0.216 18 R C -0.082 176.203 176.300 -0.025 0.000 0.905 18 R CA 0.164 56.247 56.100 -0.028 0.000 1.064 18 R CB 0.451 30.736 30.300 -0.025 0.000 1.046 18 R HN 0.212 nan 8.270 nan 0.000 0.508 19 M N 2.878 122.459 119.600 -0.031 0.000 2.190 19 M HA 0.201 4.681 4.480 -0.000 0.000 0.312 19 M C -0.885 175.404 176.300 -0.017 0.000 0.990 19 M CA -0.922 54.364 55.300 -0.023 0.000 0.927 19 M CB 2.153 34.736 32.600 -0.029 0.000 1.571 19 M HN 0.036 nan 8.290 nan 0.000 0.427 20 D N 2.550 122.944 120.400 -0.010 0.000 2.433 20 D HA 0.315 4.955 4.640 -0.000 0.000 0.255 20 D C 0.851 177.149 176.300 -0.004 0.000 1.226 20 D CA -0.450 53.546 54.000 -0.007 0.000 1.015 20 D CB 0.758 41.556 40.800 -0.004 0.000 1.091 20 D HN 0.606 nan 8.370 nan 0.000 0.527 21 A N -0.004 122.815 122.820 -0.001 0.000 1.972 21 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 21 A C 2.226 179.813 177.584 0.004 0.000 1.169 21 A CA 2.383 54.421 52.037 0.002 0.000 0.635 21 A CB -0.863 18.139 19.000 0.003 0.000 0.810 21 A HN 0.602 nan 8.150 nan 0.000 0.446 22 S N -0.312 115.390 115.700 0.004 0.000 2.377 22 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 22 S C 2.165 176.769 174.600 0.007 0.000 1.030 22 S CA 1.291 59.495 58.200 0.007 0.000 0.970 22 S CB -0.480 62.724 63.200 0.006 0.000 0.830 22 S HN 0.822 nan 8.310 nan 0.000 0.473 23 A N 1.096 123.918 122.820 0.004 0.000 1.933 23 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 23 A C 2.435 180.021 177.584 0.003 0.000 1.175 23 A CA 1.967 54.006 52.037 0.003 0.000 0.628 23 A CB -1.144 17.855 19.000 -0.002 0.000 0.814 23 A HN 0.588 nan 8.150 nan 0.000 0.444 24 S N -0.182 115.518 115.700 0.000 0.000 2.355 24 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 24 S C 2.335 176.941 174.600 0.010 0.000 1.031 24 S CA 1.137 59.336 58.200 -0.002 0.000 0.993 24 S CB -0.461 62.737 63.200 -0.004 0.000 0.859 24 S HN 0.796 nan 8.310 nan 0.000 0.453 25 A N 1.479 124.308 122.820 0.015 0.000 1.933 25 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 25 A C 2.310 179.913 177.584 0.033 0.000 1.175 25 A CA 1.668 53.720 52.037 0.025 0.000 0.628 25 A CB -0.962 18.050 19.000 0.021 0.000 0.814 25 A HN 0.508 nan 8.150 nan 0.000 0.444 26 A N -0.729 122.107 122.820 0.027 0.000 1.930 26 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 26 A C 2.430 180.042 177.584 0.046 0.000 1.175 26 A CA 1.973 54.029 52.037 0.032 0.000 0.627 26 A CB -0.704 18.310 19.000 0.024 0.000 0.815 26 A HN 0.438 nan 8.150 nan 0.000 0.443 27 S N -0.519 115.205 115.700 0.040 0.000 2.371 27 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 27 S C 1.908 176.562 174.600 0.090 0.000 1.029 27 S CA 1.285 59.514 58.200 0.049 0.000 0.978 27 S CB -0.364 62.843 63.200 0.012 0.000 0.833 27 S HN 0.337 nan 8.310 nan 0.000 0.466 28 V N 1.846 121.807 119.914 0.077 0.000 2.295 28 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 28 V C 2.505 178.711 176.094 0.186 0.000 1.049 28 V CA 1.702 64.084 62.300 0.136 0.000 1.024 28 V CB -0.581 31.297 31.823 0.093 0.000 0.648 28 V HN 0.352 nan 8.190 nan 0.000 0.447 29 R N -0.202 120.367 120.500 0.115 0.000 2.083 29 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 29 R C 2.365 178.722 176.300 0.095 0.000 1.137 29 R CA 1.745 57.899 56.100 0.089 0.000 0.951 29 R CB -0.498 29.836 30.300 0.057 0.000 0.851 29 R HN 0.536 nan 8.270 nan 0.000 0.434 30 A N 0.169 123.054 122.820 0.108 0.000 1.902 30 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 30 A C 1.943 179.621 177.584 0.157 0.000 1.181 30 A CA 1.286 53.386 52.037 0.104 0.000 0.623 30 A CB -0.694 18.364 19.000 0.097 0.000 0.818 30 A HN 0.501 nan 8.150 nan 0.000 0.443 31 F N 0.641 120.626 119.950 0.058 0.000 2.113 31 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 31 F C 1.811 177.679 175.800 0.113 0.000 1.103 31 F CA 1.754 59.819 58.000 0.108 0.000 1.248 31 F CB -0.272 38.779 39.000 0.085 0.000 0.999 31 F HN 0.128 nan 8.300 nan 0.000 0.475 32 L N -0.005 121.244 121.223 0.044 0.000 2.141 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 32 L C 2.266 179.059 176.870 -0.128 0.000 1.094 32 L CA 1.325 56.106 54.840 -0.099 0.000 0.763 32 L CB -0.801 41.282 42.059 0.039 0.000 0.908 32 L HN 0.127 nan 8.230 nan 0.000 0.437 33 E N -0.056 120.107 120.200 -0.062 0.000 2.160 33 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 33 E C 1.990 178.508 176.600 -0.137 0.000 0.991 33 E CA 0.710 57.065 56.400 -0.074 0.000 0.810 33 E CB 0.107 29.790 29.700 -0.029 0.000 0.742 33 E HN 0.239 nan 8.360 nan 0.000 0.466 34 R N -0.711 119.675 120.500 -0.191 0.000 2.323 34 R HA 0.043 4.383 4.340 -0.000 0.000 0.198 34 R C 1.081 177.036 176.300 -0.575 0.000 0.988 34 R CA 0.829 56.748 56.100 -0.302 0.000 1.041 34 R CB 0.409 30.588 30.300 -0.203 0.000 0.926 34 R HN 0.333 nan 8.270 nan 0.000 0.476 35 G N 0.951 109.460 108.800 -0.485 0.000 2.157 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 35 G C 0.148 174.756 174.900 -0.486 0.000 0.982 35 G CA -0.040 44.808 45.100 -0.419 0.000 0.650 35 G HN 0.376 nan 8.290 nan 0.000 0.527 36 H N 0.316 119.111 119.070 -0.458 0.000 2.534 36 H HA 0.617 5.173 4.556 -0.000 0.000 0.364 36 H C 1.440 176.504 175.328 -0.440 0.000 1.328 36 H CA 0.574 56.270 56.048 -0.587 0.000 1.415 36 H CB 1.463 30.491 29.762 -1.223 0.000 1.573 36 H HN 0.568 nan 8.280 nan 0.000 0.601 37 S N -1.536 114.161 115.700 -0.005 0.000 2.648 37 S HA 0.109 4.579 4.470 -0.000 0.000 0.270 37 S C 0.083 174.862 174.600 0.299 0.000 1.034 37 S CA -0.509 57.779 58.200 0.146 0.000 1.376 37 S CB 0.832 64.079 63.200 0.078 0.000 1.227 37 S HN 0.512 nan 8.310 nan 0.000 0.676 38 E N 1.605 122.041 120.200 0.394 0.000 2.191 38 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 38 E C -1.209 175.518 176.600 0.211 0.000 0.972 38 E CA -0.536 56.032 56.400 0.280 0.000 0.804 38 E CB 1.753 31.566 29.700 0.189 0.000 1.110 38 E HN 0.369 nan 8.360 nan 0.000 0.394 39 L N 2.015 123.307 121.223 0.113 0.000 2.346 39 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 39 L C -0.592 176.307 176.870 0.048 0.000 1.007 39 L CA -0.901 53.940 54.840 0.001 0.000 0.818 39 L CB 1.811 43.882 42.059 0.020 0.000 1.284 39 L HN 0.462 nan 8.230 nan 0.000 0.424 40 D N 0.850 121.261 120.400 0.018 0.000 2.481 40 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 40 D C -0.651 175.707 176.300 0.097 0.000 1.109 40 D CA 0.004 54.050 54.000 0.077 0.000 0.845 40 D CB 1.843 42.686 40.800 0.072 0.000 1.160 40 D HN 0.482 nan 8.370 nan 0.000 0.534 41 T N 1.602 116.209 114.554 0.088 0.000 2.693 41 T HA 0.906 5.256 4.350 -0.000 0.000 0.278 41 T C -1.629 172.945 174.700 -0.209 0.000 0.994 41 T CA -0.394 61.760 62.100 0.091 0.000 1.033 41 T CB 1.160 70.079 68.868 0.085 0.000 1.342 41 T HN 0.487 nan 8.240 nan 0.000 0.538 42 A N 0.089 122.607 122.820 -0.503 0.000 2.589 42 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 42 A C 0.115 177.530 177.584 -0.281 0.000 1.062 42 A CA -0.598 51.059 52.037 -0.634 0.000 0.686 42 A CB 0.506 18.640 19.000 -1.443 0.000 1.282 42 A HN 0.886 nan 8.150 nan 0.000 0.404 43 F N 2.066 121.897 119.950 -0.200 0.000 2.147 43 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 43 F C 2.015 177.787 175.800 -0.047 0.000 1.084 43 F CA 2.820 60.775 58.000 -0.075 0.000 1.268 43 F CB 0.114 39.102 39.000 -0.020 0.000 1.009 43 F HN 0.625 nan 8.300 nan 0.000 0.486 44 M N -0.342 119.357 119.600 0.166 0.000 2.175 44 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 44 M C -0.222 176.163 176.300 0.141 0.000 1.063 44 M CA 1.052 56.479 55.300 0.213 0.000 1.119 44 M CB -0.462 32.361 32.600 0.372 0.000 1.377 44 M HN -0.012 nan 8.290 nan 0.000 0.415 45 Y N 0.824 121.156 120.300 0.052 0.000 2.569 45 Y HA 0.088 4.638 4.550 -0.000 0.000 0.332 45 Y C 1.319 177.195 175.900 -0.040 0.000 1.120 45 Y CA -0.813 57.281 58.100 -0.009 0.000 1.416 45 Y CB -0.779 37.660 38.460 -0.035 0.000 1.210 45 Y HN 0.333 nan 8.280 nan 0.000 0.528 46 C N 2.568 121.947 119.300 0.133 0.000 4.454 46 C HA -0.241 4.219 4.460 -0.000 0.000 0.298 46 C C 0.793 175.789 174.990 0.009 0.000 1.384 46 C CA 0.571 59.619 59.018 0.049 0.000 2.002 46 C CB -2.575 25.182 27.740 0.028 0.000 1.249 46 C HN 1.053 nan 8.230 nan 0.000 0.783 47 D N -1.174 119.225 120.400 -0.002 0.000 2.911 47 D HA -0.087 4.553 4.640 -0.000 0.000 0.227 47 D C 1.154 177.366 176.300 -0.147 0.000 1.164 47 D CA 2.842 56.801 54.000 -0.069 0.000 0.782 47 D CB -1.169 39.612 40.800 -0.032 0.000 1.094 47 D HN 2.073 nan 8.370 nan 0.000 0.425 48 G N -1.587 107.116 108.800 -0.162 0.000 2.195 48 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.224 48 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.224 48 G C 0.938 175.792 174.900 -0.077 0.000 0.990 48 G CA 0.582 45.574 45.100 -0.181 0.000 0.639 48 G HN 0.381 nan 8.290 nan 0.000 0.514 49 Q N 0.835 120.613 119.800 -0.037 0.000 2.172 49 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 49 Q C 2.643 178.644 176.000 0.003 0.000 0.964 49 Q CA 1.628 57.422 55.803 -0.015 0.000 0.855 49 Q CB -0.477 28.256 28.738 -0.010 0.000 0.918 49 Q HN 0.628 nan 8.270 nan 0.000 0.444 50 S N 0.919 116.635 115.700 0.028 0.000 2.359 50 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 50 S C 1.717 176.339 174.600 0.037 0.000 1.035 50 S CA 1.468 59.698 58.200 0.051 0.000 1.018 50 S CB 0.045 63.328 63.200 0.138 0.000 0.876 50 S HN 0.397 nan 8.310 nan 0.000 0.448 51 E N 0.559 120.773 120.200 0.024 0.000 2.077 51 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 51 E C 2.087 178.692 176.600 0.009 0.000 0.989 51 E CA 1.386 57.795 56.400 0.016 0.000 0.800 51 E CB -0.296 29.405 29.700 0.001 0.000 0.746 51 E HN 0.655 nan 8.360 nan 0.000 0.452 52 N N 0.522 119.220 118.700 -0.003 0.000 2.120 52 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 52 N C 1.895 177.407 175.510 0.004 0.000 1.024 52 N CA 0.855 53.904 53.050 -0.003 0.000 0.852 52 N CB -0.039 38.441 38.487 -0.012 0.000 1.003 52 N HN 0.059 nan 8.380 nan 0.000 0.424 53 I N 0.842 121.415 120.570 0.005 0.000 2.163 53 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 53 I C 1.868 177.993 176.117 0.013 0.000 1.085 53 I CA 1.093 62.398 61.300 0.008 0.000 1.347 53 I CB -0.196 37.808 38.000 0.006 0.000 1.044 53 I HN 0.170 nan 8.210 nan 0.000 0.408 54 L N 0.068 121.301 121.223 0.017 0.000 2.056 54 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 54 L C 2.635 179.519 176.870 0.024 0.000 1.078 54 L CA 1.479 56.333 54.840 0.023 0.000 0.749 54 L CB -1.136 40.940 42.059 0.029 0.000 0.901 54 L HN 0.315 nan 8.230 nan 0.000 0.433 55 G N -0.450 108.363 108.800 0.021 0.000 2.470 55 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 55 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 55 G C 1.442 176.352 174.900 0.017 0.000 1.121 55 G CA 0.684 45.796 45.100 0.019 0.000 0.766 55 G HN 0.503 nan 8.290 nan 0.000 0.553 56 G N 0.058 108.867 108.800 0.014 0.000 3.042 56 G HA2 0.202 4.162 3.960 -0.000 0.000 0.212 56 G HA3 0.202 4.162 3.960 -0.000 0.000 0.212 56 G C 1.353 176.262 174.900 0.015 0.000 1.166 56 G CA -0.278 44.829 45.100 0.013 0.000 0.767 56 G HN 0.406 nan 8.290 nan 0.000 0.546 57 L N 0.308 121.543 121.223 0.020 0.000 2.599 57 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 57 L C 1.901 178.785 176.870 0.024 0.000 1.141 57 L CA 0.432 55.286 54.840 0.023 0.000 0.877 57 L CB -0.059 42.018 42.059 0.029 0.000 1.009 57 L HN 0.302 nan 8.230 nan 0.000 0.447 58 G N 0.625 109.438 108.800 0.022 0.000 2.221 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 58 G C 0.596 175.511 174.900 0.025 0.000 1.041 58 G CA 0.213 45.325 45.100 0.020 0.000 0.807 58 G HN 0.378 nan 8.290 nan 0.000 0.502 59 L N -0.113 121.128 121.223 0.030 0.000 2.558 59 L HA 0.358 4.698 4.340 -0.000 0.000 0.225 59 L C 2.121 179.011 176.870 0.033 0.000 1.128 59 L CA 0.483 55.345 54.840 0.037 0.000 0.868 59 L CB -0.067 42.020 42.059 0.048 0.000 1.006 59 L HN 0.939 nan 8.230 nan 0.000 0.454 60 G N 1.567 110.383 108.800 0.027 0.000 2.323 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 60 G C 0.158 175.075 174.900 0.028 0.000 1.040 60 G CA -0.148 44.967 45.100 0.023 0.000 0.942 60 G HN 0.244 nan 8.290 nan 0.000 0.506 61 L N -0.702 120.540 121.223 0.032 0.000 2.485 61 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 61 L C 1.901 178.790 176.870 0.033 0.000 1.207 61 L CA 1.133 55.997 54.840 0.039 0.000 0.855 61 L CB 0.496 42.581 42.059 0.043 0.000 1.114 61 L HN 1.094 nan 8.230 nan 0.000 0.485 62 G N 1.642 110.465 108.800 0.037 0.000 2.189 62 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 62 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 62 G C 0.417 175.328 174.900 0.018 0.000 0.975 62 G CA 0.469 45.587 45.100 0.030 0.000 0.644 62 G HN 0.786 nan 8.290 nan 0.000 0.537 63 S N 0.420 116.131 115.700 0.018 0.000 3.334 63 S HA 0.597 5.067 4.470 -0.000 0.000 0.188 63 S C 1.023 175.631 174.600 0.013 0.000 1.404 63 S CA 0.460 58.667 58.200 0.011 0.000 1.040 63 S CB 0.578 63.785 63.200 0.010 0.000 1.352 63 S HN 1.786 nan 8.310 nan 0.000 0.501 64 G N 1.340 110.148 108.800 0.014 0.000 2.228 64 G HA2 0.177 4.137 3.960 -0.000 0.000 0.242 64 G HA3 0.177 4.137 3.960 -0.000 0.000 0.242 64 G C 0.271 175.177 174.900 0.011 0.000 0.987 64 G CA 0.600 45.709 45.100 0.015 0.000 0.893 64 G HN 0.829 nan 8.290 nan 0.000 0.418 65 D N -1.670 118.738 120.400 0.013 0.000 3.149 65 D HA -0.177 4.463 4.640 -0.000 0.000 0.210 65 D C -0.327 175.983 176.300 0.016 0.000 1.041 65 D CA 0.878 54.885 54.000 0.012 0.000 0.929 65 D CB -1.434 39.371 40.800 0.008 0.000 1.064 65 D HN 0.731 nan 8.370 nan 0.000 0.448 66 C N 0.078 119.391 119.300 0.021 0.000 2.716 66 C HA 0.656 5.116 4.460 -0.000 0.000 0.366 66 C C 1.585 176.596 174.990 0.034 0.000 1.073 66 C CA 0.247 59.282 59.018 0.028 0.000 1.260 66 C CB 0.943 28.701 27.740 0.031 0.000 1.755 66 C HN 0.395 nan 8.230 nan 0.000 0.475 67 T N 2.833 117.408 114.554 0.035 0.000 2.937 67 T HA 0.084 4.434 4.350 -0.000 0.000 0.260 67 T C 0.560 175.294 174.700 0.056 0.000 1.051 67 T CA 1.110 63.232 62.100 0.037 0.000 1.141 67 T CB -0.021 68.862 68.868 0.024 0.000 0.879 67 T HN 0.602 nan 8.240 nan 0.000 0.459 68 V N 3.847 123.802 119.914 0.067 0.000 2.488 68 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 68 V C -0.009 176.143 176.094 0.097 0.000 1.046 68 V CA -0.650 61.709 62.300 0.097 0.000 0.986 68 V CB 1.034 32.917 31.823 0.101 0.000 0.989 68 V HN 0.263 nan 8.190 nan 0.000 0.475 69 K N 4.254 124.725 120.400 0.119 0.000 2.164 69 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 69 K C -0.794 175.876 176.600 0.118 0.000 0.951 69 K CA -0.743 55.612 56.287 0.113 0.000 0.844 69 K CB 2.688 35.262 32.500 0.125 0.000 1.099 69 K HN 0.574 nan 8.250 nan 0.000 0.435 70 I N 1.011 121.643 120.570 0.103 0.000 2.509 70 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 70 I C -1.203 174.977 176.117 0.105 0.000 1.020 70 I CA -0.464 60.895 61.300 0.098 0.000 1.088 70 I CB 1.763 39.811 38.000 0.080 0.000 1.267 70 I HN 0.693 nan 8.210 nan 0.000 0.430 71 A N 4.872 127.764 122.820 0.121 0.000 2.342 71 A HA 0.826 5.146 4.320 -0.000 0.000 0.323 71 A C -0.404 177.259 177.584 0.130 0.000 1.125 71 A CA -0.407 51.710 52.037 0.134 0.000 0.785 71 A CB 1.401 20.534 19.000 0.222 0.000 1.221 71 A HN 0.697 nan 8.150 nan 0.000 0.463 72 T N 0.692 115.327 114.554 0.135 0.000 2.773 72 T HA 0.720 5.070 4.350 -0.000 0.000 0.278 72 T C -1.127 173.624 174.700 0.085 0.000 1.011 72 T CA -0.563 61.595 62.100 0.096 0.000 1.014 72 T CB 0.968 69.899 68.868 0.106 0.000 1.293 72 T HN 0.664 nan 8.240 nan 0.000 0.554 73 K N 0.484 120.856 120.400 -0.047 0.000 2.523 73 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 73 K C -1.441 175.078 176.600 -0.135 0.000 0.932 73 K CA -1.001 55.142 56.287 -0.241 0.000 0.812 73 K CB 2.216 34.393 32.500 -0.538 0.000 1.326 73 K HN 0.626 nan 8.250 nan 0.000 0.433 74 A N 1.975 124.627 122.820 -0.281 0.000 2.324 74 A HA 0.594 4.914 4.320 -0.000 0.000 0.330 74 A C -0.700 176.701 177.584 -0.305 0.000 1.165 74 A CA -0.644 51.260 52.037 -0.222 0.000 0.813 74 A CB 0.248 19.186 19.000 -0.103 0.000 1.197 74 A HN 0.919 nan 8.150 nan 0.000 0.484 75 N N 1.112 119.588 118.700 -0.373 0.000 2.321 75 N HA 0.691 5.431 4.740 -0.000 0.000 0.290 75 N C -2.674 172.506 175.510 -0.551 0.000 1.212 75 N CA -1.671 50.995 53.050 -0.640 0.000 0.767 75 N CB 2.217 40.057 38.487 -1.078 0.000 1.494 75 N HN 0.152 nan 8.380 nan 0.000 0.479 76 P HA 0.137 nan 4.420 nan 0.000 0.261 76 P C -0.547 176.662 177.300 -0.151 0.000 1.268 76 P CA 0.081 62.973 63.100 -0.347 0.000 0.833 76 P CB 0.138 31.655 31.700 -0.305 0.000 1.231 77 W N 1.311 122.591 121.300 -0.032 0.000 2.093 77 W HA 0.152 4.812 4.660 -0.000 0.000 0.352 77 W C 1.135 177.659 176.519 0.009 0.000 1.294 77 W CA -0.196 57.142 57.345 -0.011 0.000 1.290 77 W CB -0.655 28.813 29.460 0.014 0.000 1.149 77 W HN 0.150 nan 8.180 nan 0.000 0.606 78 E N -0.339 120.013 120.200 0.254 0.000 2.476 78 E HA -0.216 4.133 4.350 -0.000 0.000 0.251 78 E C 0.973 177.636 176.600 0.105 0.000 1.130 78 E CA 0.628 57.116 56.400 0.147 0.000 0.736 78 E CB -1.401 28.398 29.700 0.164 0.000 1.298 78 E HN 0.924 nan 8.360 nan 0.000 0.400 79 G N -0.377 108.476 108.800 0.088 0.000 2.179 79 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.260 79 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.260 79 G C 0.827 175.745 174.900 0.031 0.000 0.977 79 G CA 0.785 45.917 45.100 0.052 0.000 0.641 79 G HN 0.361 nan 8.290 nan 0.000 0.533 80 K N 0.733 121.149 120.400 0.027 0.000 2.062 80 K HA 0.249 4.569 4.320 -0.000 0.000 0.205 80 K C 1.635 178.203 176.600 -0.054 0.000 1.051 80 K CA 1.118 57.393 56.287 -0.020 0.000 0.941 80 K CB -0.204 32.265 32.500 -0.052 0.000 0.719 80 K HN 1.673 nan 8.250 nan 0.000 0.440 81 S N -0.787 114.875 115.700 -0.065 0.000 3.799 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.726 81 S C 0.075 174.599 174.600 -0.126 0.000 1.480 81 S CA -0.009 58.141 58.200 -0.083 0.000 1.488 81 S CB -0.947 62.223 63.200 -0.050 0.000 0.408 81 S HN 0.213 nan 8.310 nan 0.000 0.868 82 L N 0.299 121.450 121.223 -0.119 0.000 2.928 82 L HA 0.266 4.606 4.340 -0.000 0.000 0.246 82 L C 0.902 177.722 176.870 -0.084 0.000 1.239 82 L CA -0.609 54.159 54.840 -0.119 0.000 1.035 82 L CB -0.153 41.828 42.059 -0.131 0.000 1.360 82 L HN 0.452 nan 8.230 nan 0.000 0.529 83 K N 0.839 121.198 120.400 -0.069 0.000 2.336 83 K HA 0.068 4.388 4.320 -0.000 0.000 0.262 83 K C -1.412 175.155 176.600 -0.055 0.000 0.992 83 K CA -1.246 55.009 56.287 -0.053 0.000 0.927 83 K CB 0.598 33.075 32.500 -0.039 0.000 0.956 83 K HN -0.202 nan 8.250 nan 0.000 0.495 84 P HA -0.193 nan 4.420 nan 0.000 0.216 84 P C 0.441 177.715 177.300 -0.044 0.000 1.157 84 P CA 1.461 64.532 63.100 -0.048 0.000 0.880 84 P CB 0.239 31.911 31.700 -0.046 0.000 0.791 85 D N -1.478 118.898 120.400 -0.040 0.000 2.178 85 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 85 D C 2.113 178.382 176.300 -0.051 0.000 0.974 85 D CA 1.188 55.165 54.000 -0.039 0.000 0.841 85 D CB -0.812 39.971 40.800 -0.028 0.000 0.953 85 D HN 0.112 nan 8.370 nan 0.000 0.478 86 S N -0.113 115.550 115.700 -0.062 0.000 2.355 86 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 86 S C 1.966 176.493 174.600 -0.121 0.000 1.031 86 S CA 0.416 58.560 58.200 -0.093 0.000 0.993 86 S CB -0.093 63.048 63.200 -0.098 0.000 0.859 86 S HN 0.023 nan 8.310 nan 0.000 0.453 87 I N 2.285 122.806 120.570 -0.082 0.000 2.163 87 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 87 I C 2.683 178.770 176.117 -0.049 0.000 1.085 87 I CA 1.638 62.925 61.300 -0.022 0.000 1.347 87 I CB -1.450 36.562 38.000 0.019 0.000 1.044 87 I HN 0.448 nan 8.210 nan 0.000 0.408 88 R N 0.477 120.937 120.500 -0.066 0.000 2.080 88 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 88 R C 2.614 178.864 176.300 -0.085 0.000 1.137 88 R CA 2.189 58.239 56.100 -0.084 0.000 0.943 88 R CB -0.325 29.938 30.300 -0.062 0.000 0.846 88 R HN 0.277 nan 8.270 nan 0.000 0.431 89 S N 0.001 115.658 115.700 -0.072 0.000 2.359 89 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 89 S C 1.935 176.504 174.600 -0.052 0.000 1.035 89 S CA 1.594 59.766 58.200 -0.048 0.000 1.018 89 S CB -0.144 63.032 63.200 -0.040 0.000 0.876 89 S HN 0.523 nan 8.310 nan 0.000 0.448 90 Q N -0.055 119.638 119.800 -0.179 0.000 2.050 90 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 90 Q C 2.263 178.246 176.000 -0.029 0.000 0.980 90 Q CA 1.553 57.162 55.803 -0.324 0.000 0.840 90 Q CB -0.384 27.905 28.738 -0.749 0.000 0.898 90 Q HN 0.507 nan 8.270 nan 0.000 0.424 91 L N 1.304 122.473 121.223 -0.090 0.000 2.017 91 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 91 L C 1.856 178.681 176.870 -0.075 0.000 1.073 91 L CA 1.861 56.604 54.840 -0.162 0.000 0.745 91 L CB -0.387 41.349 42.059 -0.538 0.000 0.894 91 L HN 0.129 nan 8.230 nan 0.000 0.432 92 E N -1.141 119.023 120.200 -0.061 0.000 2.110 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 92 E C 1.900 178.517 176.600 0.028 0.000 0.988 92 E CA 1.797 58.183 56.400 -0.023 0.000 0.804 92 E CB -0.153 29.532 29.700 -0.025 0.000 0.745 92 E HN 0.567 nan 8.360 nan 0.000 0.458 93 T N 0.175 114.780 114.554 0.085 0.000 2.777 93 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 93 T C 2.106 176.880 174.700 0.123 0.000 1.040 93 T CA 1.204 63.386 62.100 0.137 0.000 1.141 93 T CB -0.170 68.868 68.868 0.284 0.000 0.868 93 T HN 0.034 nan 8.240 nan 0.000 0.444 94 S N 1.373 117.173 115.700 0.167 0.000 2.356 94 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 94 S C 2.053 176.689 174.600 0.061 0.000 1.032 94 S CA 0.924 59.199 58.200 0.126 0.000 1.005 94 S CB -0.533 62.765 63.200 0.163 0.000 0.867 94 S HN 0.355 nan 8.310 nan 0.000 0.449 95 L N 1.291 122.536 121.223 0.036 0.000 2.042 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 95 L C 2.567 179.447 176.870 0.017 0.000 1.076 95 L CA 1.475 56.325 54.840 0.016 0.000 0.749 95 L CB -0.487 41.568 42.059 -0.007 0.000 0.893 95 L HN 0.306 nan 8.230 nan 0.000 0.432 96 K N 0.424 120.835 120.400 0.019 0.000 2.026 96 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 96 K C 2.297 178.905 176.600 0.014 0.000 1.048 96 K CA 1.440 57.736 56.287 0.015 0.000 0.929 96 K CB 0.011 32.521 32.500 0.017 0.000 0.713 96 K HN 0.172 nan 8.250 nan 0.000 0.439 97 R N 0.304 120.815 120.500 0.017 0.000 2.092 97 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 97 R C 2.265 178.573 176.300 0.013 0.000 1.119 97 R CA 1.277 57.382 56.100 0.009 0.000 0.970 97 R CB -0.241 30.058 30.300 -0.002 0.000 0.864 97 R HN 0.222 nan 8.270 nan 0.000 0.440 98 L N 1.017 122.252 121.223 0.021 0.000 2.551 98 L HA -0.054 4.286 4.340 -0.000 0.000 0.228 98 L C 0.229 177.112 176.870 0.021 0.000 1.153 98 L CA 0.446 55.301 54.840 0.025 0.000 0.851 98 L CB -0.306 41.773 42.059 0.034 0.000 0.959 98 L HN 0.288 nan 8.230 nan 0.000 0.451 99 Q N -0.240 119.569 119.800 0.016 0.000 2.463 99 Q HA -0.226 4.114 4.340 -0.000 0.000 0.299 99 Q C -0.342 175.666 176.000 0.013 0.000 1.353 99 Q CA 0.681 56.491 55.803 0.012 0.000 0.828 99 Q CB -2.252 26.494 28.738 0.012 0.000 1.157 99 Q HN 0.686 nan 8.270 nan 0.000 0.436 100 C N -3.538 115.770 119.300 0.012 0.000 2.994 100 C HA 0.687 5.147 4.460 -0.000 0.000 0.305 100 C C -1.662 173.330 174.990 0.003 0.000 1.251 100 C CA -1.401 57.624 59.018 0.012 0.000 1.478 100 C CB 1.970 29.723 27.740 0.021 0.000 1.922 100 C HN 0.179 nan 8.230 nan 0.000 0.472 101 P HA 0.079 nan 4.420 nan 0.000 0.231 101 P C 0.102 177.390 177.300 -0.020 0.000 1.168 101 P CA 0.893 63.983 63.100 -0.015 0.000 0.779 101 P CB 0.382 32.070 31.700 -0.019 0.000 0.844 102 R N -0.006 120.492 120.500 -0.003 0.000 2.644 102 R HA 0.380 4.720 4.340 -0.000 0.000 0.257 102 R C -1.548 174.777 176.300 0.042 0.000 1.082 102 R CA -0.658 55.446 56.100 0.007 0.000 0.927 102 R CB 1.942 32.235 30.300 -0.012 0.000 1.258 102 R HN -0.169 nan 8.270 nan 0.000 0.459 103 V N 0.612 120.574 119.914 0.079 0.000 2.713 103 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 103 V C 0.498 176.675 176.094 0.139 0.000 1.052 103 V CA -0.320 62.042 62.300 0.104 0.000 0.967 103 V CB 1.893 33.782 31.823 0.110 0.000 1.019 103 V HN 0.856 nan 8.190 nan 0.000 0.459 104 D N 1.409 121.876 120.400 0.112 0.000 2.183 104 D HA 0.079 4.719 4.640 -0.000 0.000 0.203 104 D C 0.179 176.544 176.300 0.108 0.000 0.969 104 D CA 1.356 55.421 54.000 0.109 0.000 0.842 104 D CB 0.534 41.389 40.800 0.093 0.000 0.957 104 D HN 0.426 nan 8.370 nan 0.000 0.484 105 L N -0.014 121.249 121.223 0.067 0.000 2.470 105 L HA 0.410 4.750 4.340 -0.000 0.000 0.268 105 L C -1.934 174.872 176.870 -0.106 0.000 0.964 105 L CA -0.918 53.873 54.840 -0.082 0.000 0.839 105 L CB 2.228 44.164 42.059 -0.205 0.000 1.276 105 L HN -0.252 nan 8.230 nan 0.000 0.403 106 F N 5.122 124.779 119.950 -0.488 0.000 2.460 106 F HA 0.626 5.153 4.527 -0.000 0.000 0.341 106 F C -1.547 173.902 175.800 -0.586 0.000 1.130 106 F CA -0.607 57.054 58.000 -0.564 0.000 0.962 106 F CB 1.012 39.448 39.000 -0.940 0.000 1.171 106 F HN 0.429 nan 8.300 nan 0.000 0.436 107 Y N 5.272 125.069 120.300 -0.838 0.000 2.387 107 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 107 Y C -0.181 175.127 175.900 -0.985 0.000 1.133 107 Y CA -1.041 56.584 58.100 -0.790 0.000 1.152 107 Y CB 1.381 39.525 38.460 -0.527 0.000 1.215 107 Y HN 0.357 nan 8.280 nan 0.000 0.466 108 L N 3.195 124.117 121.223 -0.501 0.000 2.325 108 L HA 0.148 4.488 4.340 -0.000 0.000 0.284 108 L C 1.223 178.008 176.870 -0.141 0.000 1.089 108 L CA 0.057 54.696 54.840 -0.335 0.000 0.836 108 L CB 0.270 42.198 42.059 -0.218 0.000 1.184 108 L HN 0.877 nan 8.230 nan 0.000 0.444 109 H N 3.214 122.078 119.070 -0.343 0.000 2.389 109 H HA 0.151 4.707 4.556 -0.000 0.000 0.299 109 H C 0.546 175.713 175.328 -0.268 0.000 1.081 109 H CA 0.670 56.502 56.048 -0.360 0.000 1.345 109 H CB 0.521 29.984 29.762 -0.497 0.000 1.393 109 H HN 0.754 nan 8.280 nan 0.000 0.520 110 A N -0.179 122.540 122.820 -0.168 0.000 2.599 110 A HA 0.390 4.710 4.320 -0.000 0.000 0.294 110 A C -2.796 174.533 177.584 -0.424 0.000 1.055 110 A CA -1.392 50.512 52.037 -0.221 0.000 0.683 110 A CB 0.944 19.893 19.000 -0.085 0.000 1.278 110 A HN -0.010 nan 8.150 nan 0.000 0.412 111 P HA 0.258 nan 4.420 nan 0.000 0.269 111 P C -1.054 175.888 177.300 -0.596 0.000 1.209 111 P CA 0.412 62.957 63.100 -0.924 0.000 0.776 111 P CB 0.516 31.430 31.700 -1.311 0.000 0.876 112 D N 1.215 121.354 120.400 -0.435 0.000 2.473 112 D HA 0.071 4.711 4.640 -0.000 0.000 0.226 112 D C 0.598 176.753 176.300 -0.242 0.000 1.089 112 D CA -0.301 53.538 54.000 -0.268 0.000 0.883 112 D CB 0.002 40.704 40.800 -0.163 0.000 1.029 112 D HN 0.340 nan 8.370 nan 0.000 0.517 113 H N 1.714 120.765 119.070 -0.031 0.000 2.563 113 H HA 0.051 4.607 4.556 -0.000 0.000 0.272 113 H C 1.011 176.348 175.328 0.015 0.000 1.005 113 H CA 0.334 56.380 56.048 -0.003 0.000 1.171 113 H CB 0.471 30.240 29.762 0.011 0.000 1.351 113 H HN 0.268 nan 8.280 nan 0.000 0.602 114 S N -0.168 115.580 115.700 0.081 0.000 2.524 114 S HA 0.032 4.502 4.470 -0.000 0.000 0.216 114 S C 0.747 175.367 174.600 0.033 0.000 0.987 114 S CA 0.172 58.406 58.200 0.057 0.000 0.909 114 S CB 0.498 63.721 63.200 0.040 0.000 0.781 114 S HN 0.203 nan 8.310 nan 0.000 0.521 115 T N 4.083 118.645 114.554 0.013 0.000 2.791 115 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 115 T C -2.838 171.871 174.700 0.015 0.000 0.999 115 T CA -1.465 60.637 62.100 0.003 0.000 0.952 115 T CB 1.546 70.398 68.868 -0.025 0.000 0.938 115 T HN -0.093 nan 8.240 nan 0.000 0.444 116 P HA 0.028 nan 4.420 nan 0.000 0.262 116 P C 1.088 178.405 177.300 0.030 0.000 1.182 116 P CA -0.047 63.081 63.100 0.046 0.000 0.761 116 P CB 0.598 32.330 31.700 0.052 0.000 0.795 117 V N 3.394 123.335 119.914 0.046 0.000 2.490 117 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 117 V C 1.605 177.699 176.094 0.001 0.000 1.061 117 V CA 2.060 64.375 62.300 0.025 0.000 1.064 117 V CB -0.796 31.058 31.823 0.051 0.000 0.670 117 V HN 0.541 nan 8.190 nan 0.000 0.461 118 E N 0.027 120.262 120.200 0.059 0.000 2.153 118 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 118 E C 2.020 178.560 176.600 -0.100 0.000 0.988 118 E CA 1.537 57.991 56.400 0.090 0.000 0.811 118 E CB -0.278 29.573 29.700 0.252 0.000 0.746 118 E HN 0.708 nan 8.360 nan 0.000 0.466 119 E N 0.288 120.456 120.200 -0.053 0.000 2.038 119 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 119 E C 2.040 178.547 176.600 -0.155 0.000 1.000 119 E CA 1.685 58.034 56.400 -0.085 0.000 0.803 119 E CB -0.238 29.440 29.700 -0.037 0.000 0.750 119 E HN 0.219 nan 8.360 nan 0.000 0.448 120 T N 1.672 116.145 114.554 -0.135 0.000 2.708 120 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 120 T C 2.012 176.583 174.700 -0.215 0.000 1.037 120 T CA 0.868 62.886 62.100 -0.137 0.000 1.146 120 T CB -0.213 68.593 68.868 -0.102 0.000 0.865 120 T HN 0.063 nan 8.240 nan 0.000 0.435 121 L N 0.407 121.446 121.223 -0.308 0.000 2.046 121 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 121 L C 2.984 179.356 176.870 -0.831 0.000 1.077 121 L CA 0.771 55.344 54.840 -0.445 0.000 0.747 121 L CB -0.704 41.139 42.059 -0.360 0.000 0.896 121 L HN 0.413 nan 8.230 nan 0.000 0.432 122 C N 0.179 118.790 119.300 -1.149 0.000 2.413 122 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 122 C C 3.131 177.868 174.990 -0.422 0.000 1.248 122 C CA 0.949 59.316 59.018 -1.085 0.000 1.742 122 C CB -0.716 26.665 27.740 -0.599 0.000 2.017 122 C HN 0.579 nan 8.230 nan 0.000 0.481 123 A N -1.010 121.653 122.820 -0.261 0.000 1.898 123 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 123 A C 2.274 179.838 177.584 -0.033 0.000 1.181 123 A CA 2.063 54.033 52.037 -0.112 0.000 0.620 123 A CB -1.336 17.615 19.000 -0.081 0.000 0.819 123 A HN 0.738 nan 8.150 nan 0.000 0.442 124 C N -1.645 117.649 119.300 -0.010 0.000 2.398 124 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 124 C C 2.635 177.772 174.990 0.245 0.000 1.222 124 C CA 1.445 60.580 59.018 0.194 0.000 1.746 124 C CB -1.502 26.324 27.740 0.143 0.000 2.039 124 C HN 0.820 nan 8.230 nan 0.000 0.470 125 H N 0.405 119.460 119.070 -0.025 0.000 2.321 125 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 125 H C 2.209 177.559 175.328 0.036 0.000 1.087 125 H CA 2.299 58.366 56.048 0.032 0.000 1.319 125 H CB -0.371 29.385 29.762 -0.009 0.000 1.379 125 H HN 0.435 nan 8.280 nan 0.000 0.501 126 Q N 0.002 119.763 119.800 -0.065 0.000 2.077 126 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 126 Q C 2.422 178.329 176.000 -0.155 0.000 0.989 126 Q CA 2.135 57.875 55.803 -0.105 0.000 0.853 126 Q CB -0.274 28.435 28.738 -0.049 0.000 0.907 126 Q HN 0.547 nan 8.270 nan 0.000 0.418 127 L N -1.063 120.108 121.223 -0.087 0.000 2.093 127 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 127 L C 2.379 179.057 176.870 -0.320 0.000 1.085 127 L CA 1.393 56.169 54.840 -0.106 0.000 0.755 127 L CB -0.500 41.587 42.059 0.046 0.000 0.904 127 L HN 0.402 nan 8.230 nan 0.000 0.435 128 H N -0.196 118.502 119.070 -0.621 0.000 2.321 128 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 128 H C 2.294 177.290 175.328 -0.554 0.000 1.087 128 H CA 1.532 57.006 56.048 -0.956 0.000 1.319 128 H CB 0.147 29.341 29.762 -0.946 0.000 1.379 128 H HN 0.137 nan 8.280 nan 0.000 0.501 129 Q N 0.672 120.123 119.800 -0.582 0.000 2.181 129 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 129 Q C 1.900 177.691 176.000 -0.348 0.000 0.980 129 Q CA 1.576 57.102 55.803 -0.461 0.000 0.862 129 Q CB -0.150 28.396 28.738 -0.319 0.000 0.905 129 Q HN 0.731 nan 8.270 nan 0.000 0.429 130 E N -0.937 119.079 120.200 -0.306 0.000 2.482 130 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 130 E C 0.686 177.142 176.600 -0.240 0.000 1.047 130 E CA 0.395 56.660 56.400 -0.224 0.000 0.869 130 E CB 0.117 29.715 29.700 -0.170 0.000 0.836 130 E HN 0.484 nan 8.360 nan 0.000 0.520 131 G N 1.767 110.359 108.800 -0.347 0.000 2.132 131 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.234 131 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.234 131 G C 0.741 175.499 174.900 -0.236 0.000 0.989 131 G CA 0.469 45.383 45.100 -0.310 0.000 0.676 131 G HN 0.228 nan 8.290 nan 0.000 0.522 132 K N -0.955 119.295 120.400 -0.250 0.000 2.365 132 K HA 0.374 4.694 4.320 -0.000 0.000 0.197 132 K C 0.620 177.214 176.600 -0.009 0.000 1.042 132 K CA 1.072 57.282 56.287 -0.128 0.000 0.987 132 K CB 0.125 32.557 32.500 -0.114 0.000 0.779 132 K HN 0.787 nan 8.250 nan 0.000 0.484 133 F N -4.610 115.295 119.950 -0.075 0.000 2.668 133 F HA 0.301 4.828 4.527 -0.000 0.000 0.309 133 F C 0.293 176.171 175.800 0.130 0.000 1.117 133 F CA -1.304 56.697 58.000 0.003 0.000 0.951 133 F CB 0.733 39.730 39.000 -0.004 0.000 1.323 133 F HN -0.422 nan 8.300 nan 0.000 0.451 134 V N 0.077 120.161 119.914 0.283 0.000 2.326 134 V HA 0.121 4.241 4.120 -0.000 0.000 0.238 134 V C 0.459 176.705 176.094 0.254 0.000 1.038 134 V CA 1.018 63.444 62.300 0.209 0.000 1.032 134 V CB -0.334 31.569 31.823 0.134 0.000 0.675 134 V HN 0.777 nan 8.190 nan 0.000 0.467 135 E N 0.032 120.408 120.200 0.293 0.000 2.207 135 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 135 E C -1.366 175.338 176.600 0.174 0.000 0.927 135 E CA -0.841 55.660 56.400 0.168 0.000 0.799 135 E CB 2.496 32.200 29.700 0.007 0.000 1.172 135 E HN 0.100 nan 8.360 nan 0.000 0.404 136 L N 1.583 122.845 121.223 0.065 0.000 2.312 136 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 136 L C -0.114 176.561 176.870 -0.325 0.000 1.070 136 L CA 0.279 55.013 54.840 -0.176 0.000 0.805 136 L CB 1.167 43.212 42.059 -0.022 0.000 1.174 136 L HN 0.591 nan 8.230 nan 0.000 0.434 137 G N 4.930 113.421 108.800 -0.515 0.000 2.569 137 G HA2 0.668 4.628 3.960 -0.000 0.000 0.300 137 G HA3 0.668 4.628 3.960 -0.000 0.000 0.300 137 G C -1.673 173.081 174.900 -0.243 0.000 1.269 137 G CA -0.720 44.096 45.100 -0.473 0.000 0.959 137 G HN 0.621 nan 8.290 nan 0.000 0.478 138 L N 0.254 121.398 121.223 -0.132 0.000 2.341 138 L HA 0.779 5.119 4.340 -0.000 0.000 0.267 138 L C 0.015 176.661 176.870 -0.373 0.000 1.009 138 L CA -0.922 53.773 54.840 -0.241 0.000 0.819 138 L CB 2.383 44.240 42.059 -0.337 0.000 1.323 138 L HN 0.548 nan 8.230 nan 0.000 0.425 139 S N 1.135 116.676 115.700 -0.265 0.000 2.548 139 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 139 S C -0.279 174.330 174.600 0.015 0.000 1.129 139 S CA -0.498 57.476 58.200 -0.376 0.000 0.931 139 S CB 0.876 63.870 63.200 -0.344 0.000 1.068 139 S HN 0.775 nan 8.310 nan 0.000 0.480 140 N N 1.139 119.927 118.700 0.145 0.000 2.782 140 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 140 N C -1.355 174.304 175.510 0.248 0.000 1.101 140 N CA 1.000 54.242 53.050 0.321 0.000 0.764 140 N CB -1.605 37.012 38.487 0.216 0.000 1.122 140 N HN 0.598 nan 8.380 nan 0.000 0.561 141 Y N 0.680 121.172 120.300 0.319 0.000 2.334 141 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 141 Y C 1.089 177.184 175.900 0.324 0.000 1.130 141 Y CA -0.311 57.922 58.100 0.220 0.000 1.163 141 Y CB 0.991 39.526 38.460 0.127 0.000 1.207 141 Y HN 0.159 nan 8.280 nan 0.000 0.471 142 A N 1.257 124.124 122.820 0.079 0.000 2.425 142 A HA 0.240 4.560 4.320 -0.000 0.000 0.242 142 A C 1.419 178.999 177.584 -0.006 0.000 1.077 142 A CA 0.201 52.153 52.037 -0.142 0.000 0.781 142 A CB -0.077 18.503 19.000 -0.700 0.000 1.020 142 A HN 0.982 nan 8.150 nan 0.000 0.494 143 S N 1.435 117.243 115.700 0.179 0.000 2.374 143 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 143 S C 1.735 176.416 174.600 0.136 0.000 1.037 143 S CA 1.900 60.191 58.200 0.150 0.000 1.024 143 S CB -0.865 62.445 63.200 0.183 0.000 0.861 143 S HN 1.069 nan 8.310 nan 0.000 0.456 144 W N 2.040 123.373 121.300 0.054 0.000 2.402 144 W HA 0.048 4.708 4.660 -0.000 0.000 0.286 144 W C 1.414 177.968 176.519 0.058 0.000 1.221 144 W CA 0.959 58.329 57.345 0.043 0.000 1.257 144 W CB -0.731 28.730 29.460 0.002 0.000 1.120 144 W HN 0.407 nan 8.180 nan 0.000 0.551 145 E N 1.149 121.014 120.200 -0.559 0.000 2.107 145 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 145 E C 2.437 178.954 176.600 -0.138 0.000 0.982 145 E CA 1.391 57.508 56.400 -0.472 0.000 0.809 145 E CB -0.256 29.108 29.700 -0.560 0.000 0.756 145 E HN 0.076 nan 8.360 nan 0.000 0.459 146 V N 1.707 121.576 119.914 -0.075 0.000 2.332 146 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 146 V C 2.390 178.347 176.094 -0.228 0.000 1.055 146 V CA 1.944 64.188 62.300 -0.093 0.000 1.038 146 V CB -0.755 31.081 31.823 0.022 0.000 0.651 146 V HN 0.310 nan 8.190 nan 0.000 0.450 147 A N -0.483 122.250 122.820 -0.145 0.000 1.902 147 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 147 A C 2.291 179.772 177.584 -0.173 0.000 1.181 147 A CA 2.000 53.891 52.037 -0.244 0.000 0.623 147 A CB -0.538 18.575 19.000 0.188 0.000 0.818 147 A HN 0.630 nan 8.150 nan 0.000 0.443 148 E N -0.222 119.978 120.200 -0.000 0.000 2.038 148 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 148 E C 1.895 178.477 176.600 -0.030 0.000 1.000 148 E CA 1.529 57.955 56.400 0.044 0.000 0.803 148 E CB -0.247 29.529 29.700 0.127 0.000 0.750 148 E HN 0.649 nan 8.360 nan 0.000 0.448 149 I N 0.464 120.980 120.570 -0.089 0.000 2.127 149 I HA -0.377 3.793 4.170 -0.000 0.000 0.241 149 I C 2.645 178.698 176.117 -0.107 0.000 1.075 149 I CA 1.097 62.344 61.300 -0.088 0.000 1.334 149 I CB -0.237 37.660 38.000 -0.170 0.000 1.040 149 I HN 0.369 nan 8.210 nan 0.000 0.405 150 C N 0.112 119.252 119.300 -0.267 0.000 2.429 150 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 150 C C 2.979 177.887 174.990 -0.136 0.000 1.262 150 C CA 1.585 60.430 59.018 -0.289 0.000 1.733 150 C CB -1.238 26.065 27.740 -0.729 0.000 2.010 150 C HN 0.539 nan 8.230 nan 0.000 0.483 151 T N 1.484 115.965 114.554 -0.122 0.000 2.777 151 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 151 T C 1.717 176.419 174.700 0.004 0.000 1.040 151 T CA 1.182 63.303 62.100 0.034 0.000 1.141 151 T CB -0.285 68.648 68.868 0.109 0.000 0.868 151 T HN 0.463 nan 8.240 nan 0.000 0.444 152 L N 0.440 121.667 121.223 0.006 0.000 2.046 152 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 152 L C 2.935 179.759 176.870 -0.077 0.000 1.077 152 L CA 0.898 55.735 54.840 -0.004 0.000 0.747 152 L CB -0.723 41.406 42.059 0.115 0.000 0.896 152 L HN 0.372 nan 8.230 nan 0.000 0.432 153 C N -0.178 119.154 119.300 0.054 0.000 2.413 153 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 153 C C 2.901 177.826 174.990 -0.108 0.000 1.236 153 C CA 1.108 60.175 59.018 0.080 0.000 1.735 153 C CB -0.688 27.137 27.740 0.142 0.000 2.031 153 C HN 0.442 nan 8.230 nan 0.000 0.474 154 K N 1.048 121.410 120.400 -0.063 0.000 2.057 154 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 154 K C 2.096 178.614 176.600 -0.136 0.000 1.049 154 K CA 1.858 58.105 56.287 -0.067 0.000 0.931 154 K CB -0.120 32.381 32.500 0.001 0.000 0.714 154 K HN 0.457 nan 8.250 nan 0.000 0.440 155 S N 0.977 116.582 115.700 -0.158 0.000 2.399 155 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 155 S C 1.266 175.670 174.600 -0.327 0.000 1.022 155 S CA 1.098 59.183 58.200 -0.192 0.000 0.983 155 S CB -0.191 62.913 63.200 -0.158 0.000 0.803 155 S HN 0.378 nan 8.310 nan 0.000 0.480 156 N N 0.528 118.887 118.700 -0.567 0.000 2.280 156 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 156 N C 0.962 175.938 175.510 -0.890 0.000 1.109 156 N CA 0.580 53.062 53.050 -0.947 0.000 0.855 156 N CB 0.544 37.852 38.487 -1.965 0.000 0.974 156 N HN 0.495 nan 8.380 nan 0.000 0.482 157 G N 1.098 109.581 108.800 -0.528 0.000 2.305 157 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 157 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 157 G C -0.384 174.263 174.900 -0.423 0.000 1.036 157 G CA -0.041 44.844 45.100 -0.358 0.000 0.887 157 G HN 0.256 nan 8.290 nan 0.000 0.505 158 W N -0.678 120.419 121.300 -0.338 0.000 2.375 158 W HA 0.640 5.300 4.660 -0.000 0.000 0.336 158 W C 0.995 177.405 176.519 -0.182 0.000 1.160 158 W CA -2.592 54.470 57.345 -0.471 0.000 1.266 158 W CB 0.368 29.714 29.460 -0.189 0.000 1.195 158 W HN 0.206 nan 8.180 nan 0.000 0.599 159 I N 3.755 124.512 120.570 0.312 0.000 2.826 159 I HA -0.117 4.053 4.170 -0.000 0.000 0.295 159 I C 0.102 176.295 176.117 0.126 0.000 1.213 159 I CA 0.103 61.520 61.300 0.194 0.000 1.436 159 I CB 0.313 38.364 38.000 0.084 0.000 1.348 159 I HN 0.035 nan 8.210 nan 0.000 0.570 160 L N 9.412 130.670 121.223 0.058 0.000 2.395 160 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 160 L C -1.997 174.869 176.870 -0.005 0.000 1.133 160 L CA -1.587 53.271 54.840 0.029 0.000 0.812 160 L CB 0.693 42.766 42.059 0.023 0.000 1.125 160 L HN 0.501 nan 8.230 nan 0.000 0.452 161 P HA 0.099 nan 4.420 nan 0.000 0.271 161 P C 0.119 177.390 177.300 -0.049 0.000 1.216 161 P CA -0.110 62.943 63.100 -0.078 0.000 0.776 161 P CB 0.738 32.365 31.700 -0.122 0.000 0.881 162 T N -1.519 112.992 114.554 -0.071 0.000 3.040 162 T HA 0.289 4.639 4.350 -0.000 0.000 0.266 162 T C 0.367 175.023 174.700 -0.073 0.000 1.005 162 T CA -0.143 61.931 62.100 -0.044 0.000 0.906 162 T CB -0.003 68.843 68.868 -0.037 0.000 1.082 162 T HN 0.186 nan 8.240 nan 0.000 0.531 163 V N 1.263 121.096 119.914 -0.136 0.000 2.760 163 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 163 V C -1.698 174.377 176.094 -0.032 0.000 1.077 163 V CA -1.382 60.804 62.300 -0.190 0.000 0.910 163 V CB 2.162 33.697 31.823 -0.480 0.000 1.008 163 V HN 0.384 nan 8.190 nan 0.000 0.424 164 Y N 2.917 123.188 120.300 -0.048 0.000 2.364 164 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 164 Y C -0.055 175.787 175.900 -0.096 0.000 0.975 164 Y CA -0.365 57.759 58.100 0.040 0.000 1.089 164 Y CB 1.905 40.462 38.460 0.162 0.000 1.192 164 Y HN 0.700 nan 8.280 nan 0.000 0.454 165 Q N 4.409 124.021 119.800 -0.312 0.000 2.348 165 Q HA 0.646 4.986 4.340 -0.000 0.000 0.265 165 Q C -1.046 174.877 176.000 -0.127 0.000 0.998 165 Q CA -0.661 54.978 55.803 -0.272 0.000 0.831 165 Q CB 1.131 29.618 28.738 -0.419 0.000 1.251 165 Q HN 0.984 nan 8.270 nan 0.000 0.456 166 G N 2.983 111.692 108.800 -0.151 0.000 2.619 166 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 166 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 166 G C -1.242 173.433 174.900 -0.375 0.000 1.334 166 G CA -0.887 44.305 45.100 0.154 0.000 0.934 166 G HN 0.673 nan 8.290 nan 0.000 0.476 167 M N 1.883 121.158 119.600 -0.541 0.000 2.227 167 M HA 0.469 4.949 4.480 -0.000 0.000 0.349 167 M C -1.743 174.597 176.300 0.066 0.000 1.443 167 M CA -0.236 54.697 55.300 -0.613 0.000 1.110 167 M CB 0.274 32.700 32.600 -0.290 0.000 1.773 167 M HN 0.513 nan 8.290 nan 0.000 0.463 168 Y N 5.754 126.030 120.300 -0.040 0.000 2.399 168 Y HA 0.452 5.002 4.550 -0.000 0.000 0.327 168 Y C -1.582 174.342 175.900 0.040 0.000 1.111 168 Y CA -1.350 56.784 58.100 0.058 0.000 1.047 168 Y CB 1.180 39.773 38.460 0.222 0.000 1.259 168 Y HN 0.925 nan 8.280 nan 0.000 0.434 169 N N 1.857 120.495 118.700 -0.102 0.000 3.106 169 N HA 0.596 5.336 4.740 -0.000 0.000 0.253 169 N C -0.138 174.966 175.510 -0.678 0.000 1.506 169 N CA -0.361 52.499 53.050 -0.317 0.000 0.876 169 N CB 0.572 38.952 38.487 -0.178 0.000 1.452 169 N HN 0.411 nan 8.380 nan 0.000 0.542 170 A N -0.810 121.447 122.820 -0.939 0.000 1.978 170 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 170 A C 1.444 178.502 177.584 -0.876 0.000 1.170 170 A CA 2.276 53.287 52.037 -1.711 0.000 0.636 170 A CB -1.293 16.621 19.000 -1.811 0.000 0.810 170 A HN 0.893 nan 8.150 nan 0.000 0.448 171 T N -4.140 110.186 114.554 -0.381 0.000 3.129 171 T HA 0.312 4.662 4.350 -0.000 0.000 0.267 171 T C 0.047 174.777 174.700 0.050 0.000 1.018 171 T CA 0.406 62.469 62.100 -0.061 0.000 0.903 171 T CB 0.020 68.875 68.868 -0.021 0.000 1.067 171 T HN 0.121 nan 8.240 nan 0.000 0.549 172 T N 2.144 116.592 114.554 -0.177 0.000 3.077 172 T HA 0.437 4.787 4.350 -0.000 0.000 0.359 172 T C 0.127 174.677 174.700 -0.250 0.000 1.108 172 T CA -0.779 61.298 62.100 -0.039 0.000 1.170 172 T CB 1.052 70.049 68.868 0.214 0.000 1.045 172 T HN 0.220 nan 8.240 nan 0.000 0.505 173 R N 0.966 120.967 120.500 -0.832 0.000 2.629 173 R HA 0.220 4.560 4.340 -0.000 0.000 0.408 173 R C 1.765 177.886 176.300 -0.297 0.000 1.057 173 R CA -0.289 55.423 56.100 -0.647 0.000 1.119 173 R CB 0.496 30.118 30.300 -1.130 0.000 1.403 173 R HN 0.477 nan 8.270 nan 0.000 0.576 174 Q N 1.495 121.295 119.800 -0.000 0.000 2.170 174 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 174 Q C 1.867 177.887 176.000 0.033 0.000 0.976 174 Q CA 1.931 57.867 55.803 0.221 0.000 0.858 174 Q CB 0.187 29.171 28.738 0.411 0.000 0.907 174 Q HN 0.351 nan 8.270 nan 0.000 0.433 175 V N -1.850 117.897 119.914 -0.279 0.000 2.688 175 V HA -0.224 3.896 4.120 -0.000 0.000 0.256 175 V C 1.551 177.311 176.094 -0.556 0.000 1.084 175 V CA 1.973 63.848 62.300 -0.708 0.000 1.103 175 V CB -0.692 30.617 31.823 -0.857 0.000 0.688 175 V HN 0.296 nan 8.190 nan 0.000 0.480 176 E N 1.444 121.406 120.200 -0.396 0.000 2.072 176 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 176 E C 2.429 178.933 176.600 -0.159 0.000 0.985 176 E CA 1.315 57.534 56.400 -0.303 0.000 0.801 176 E CB -0.367 29.226 29.700 -0.178 0.000 0.750 176 E HN 0.719 nan 8.360 nan 0.000 0.452 177 A N 1.120 123.906 122.820 -0.057 0.000 1.898 177 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 177 A C 1.856 179.438 177.584 -0.003 0.000 1.181 177 A CA 1.524 53.569 52.037 0.013 0.000 0.620 177 A CB -0.064 18.991 19.000 0.092 0.000 0.819 177 A HN 0.133 nan 8.150 nan 0.000 0.442 178 E N -2.090 118.105 120.200 -0.009 0.000 2.406 178 E HA 0.100 4.450 4.350 -0.000 0.000 0.204 178 E C 1.798 178.373 176.600 -0.041 0.000 0.820 178 E CA 0.186 56.597 56.400 0.018 0.000 1.136 178 E CB -0.109 29.658 29.700 0.113 0.000 1.129 178 E HN 0.338 nan 8.360 nan 0.000 0.530 179 L N 1.622 122.750 121.223 -0.158 0.000 1.970 179 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 179 L C 2.053 178.749 176.870 -0.290 0.000 1.071 179 L CA 1.553 56.216 54.840 -0.296 0.000 0.751 179 L CB -0.480 41.140 42.059 -0.732 0.000 0.889 179 L HN 0.081 nan 8.230 nan 0.000 0.432 180 L N -0.068 120.930 121.223 -0.375 0.000 1.990 180 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 180 L C -0.127 176.655 176.870 -0.146 0.000 1.072 180 L CA 2.390 57.036 54.840 -0.322 0.000 0.755 180 L CB -2.524 39.295 42.059 -0.400 0.000 0.889 180 L HN 0.217 nan 8.230 nan 0.000 0.432 181 P HA -0.176 nan 4.420 nan 0.000 0.216 181 P C 2.141 179.457 177.300 0.026 0.000 1.150 181 P CA 1.441 64.519 63.100 -0.036 0.000 0.843 181 P CB -0.168 31.511 31.700 -0.036 0.000 0.787 182 C N -1.095 118.236 119.300 0.051 0.000 2.429 182 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 182 C C 2.549 177.700 174.990 0.269 0.000 1.262 182 C CA 0.711 59.842 59.018 0.190 0.000 1.733 182 C CB -1.851 25.994 27.740 0.175 0.000 2.010 182 C HN 0.084 nan 8.230 nan 0.000 0.483 183 L N 0.170 121.468 121.223 0.126 0.000 2.156 183 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 183 L C 2.884 179.829 176.870 0.126 0.000 1.095 183 L CA 1.069 55.994 54.840 0.141 0.000 0.770 183 L CB -0.691 41.410 42.059 0.071 0.000 0.914 183 L HN 0.173 nan 8.230 nan 0.000 0.439 184 R N -0.567 119.976 120.500 0.071 0.000 2.092 184 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 184 R C 2.212 178.534 176.300 0.037 0.000 1.119 184 R CA 1.214 57.340 56.100 0.042 0.000 0.970 184 R CB -1.006 29.303 30.300 0.015 0.000 0.864 184 R HN 0.394 nan 8.270 nan 0.000 0.440 185 H N -1.059 117.973 119.070 -0.064 0.000 2.357 185 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 185 H C 0.891 176.052 175.328 -0.277 0.000 1.082 185 H CA 1.641 57.562 56.048 -0.213 0.000 1.342 185 H CB -0.072 29.491 29.762 -0.331 0.000 1.389 185 H HN 0.138 nan 8.280 nan 0.000 0.511 186 F N -0.590 119.335 119.950 -0.041 0.000 2.765 186 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 186 F C 1.798 177.564 175.800 -0.057 0.000 1.111 186 F CA 0.698 58.648 58.000 -0.082 0.000 1.359 186 F CB 0.575 39.589 39.000 0.024 0.000 1.097 186 F HN 0.411 nan 8.300 nan 0.000 0.577 187 G N 0.827 109.687 108.800 0.100 0.000 2.142 187 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 187 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 187 G C -0.297 174.650 174.900 0.080 0.000 1.015 187 G CA -0.469 44.668 45.100 0.063 0.000 0.716 187 G HN 0.134 nan 8.290 nan 0.000 0.508 188 L N 0.963 122.252 121.223 0.109 0.000 2.325 188 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 188 L C 1.278 178.216 176.870 0.113 0.000 1.054 188 L CA -0.836 54.065 54.840 0.102 0.000 0.804 188 L CB 1.123 43.266 42.059 0.140 0.000 1.200 188 L HN 0.454 nan 8.230 nan 0.000 0.436 189 R N 1.787 122.342 120.500 0.091 0.000 2.532 189 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 189 R C -1.143 175.276 176.300 0.198 0.000 1.032 189 R CA -0.528 55.659 56.100 0.144 0.000 1.089 189 R CB 0.847 31.230 30.300 0.138 0.000 1.098 189 R HN 0.389 nan 8.270 nan 0.000 0.526 190 F N 2.091 122.129 119.950 0.146 0.000 2.449 190 F HA 0.388 4.915 4.527 -0.000 0.000 0.342 190 F C -1.486 174.557 175.800 0.404 0.000 1.127 190 F CA -1.052 57.071 58.000 0.204 0.000 0.975 190 F CB 1.205 40.270 39.000 0.109 0.000 1.146 190 F HN 0.374 nan 8.300 nan 0.000 0.444 191 Y N 4.724 124.786 120.300 -0.395 0.000 2.331 191 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 191 Y C 0.180 175.770 175.900 -0.517 0.000 0.976 191 Y CA -2.012 55.929 58.100 -0.265 0.000 1.137 191 Y CB 1.166 39.586 38.460 -0.067 0.000 1.172 191 Y HN 0.711 nan 8.280 nan 0.000 0.478 192 A N 5.577 128.355 122.820 -0.071 0.000 2.302 192 A HA 0.516 4.836 4.320 -0.000 0.000 0.295 192 A C -0.736 176.901 177.584 0.088 0.000 1.235 192 A CA -0.457 51.602 52.037 0.037 0.000 0.876 192 A CB -0.549 18.616 19.000 0.276 0.000 1.133 192 A HN 0.662 nan 8.150 nan 0.000 0.533 193 Y N 1.123 121.462 120.300 0.065 0.000 2.545 193 Y HA 0.502 5.052 4.550 -0.000 0.000 0.324 193 Y C 0.445 176.440 175.900 0.158 0.000 1.220 193 Y CA -1.459 56.689 58.100 0.080 0.000 1.290 193 Y CB 0.423 38.913 38.460 0.050 0.000 1.355 193 Y HN 0.817 nan 8.280 nan 0.000 0.516 194 N N 0.391 119.375 118.700 0.473 0.000 2.735 194 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 194 N C -2.221 173.386 175.510 0.163 0.000 1.083 194 N CA 0.392 53.669 53.050 0.377 0.000 0.703 194 N CB -0.604 38.224 38.487 0.570 0.000 1.005 194 N HN 0.625 nan 8.380 nan 0.000 0.550 195 P HA -0.120 nan 4.420 nan 0.000 0.225 195 P C 0.788 178.085 177.300 -0.005 0.000 1.148 195 P CA 1.066 64.184 63.100 0.029 0.000 0.779 195 P CB 0.223 31.938 31.700 0.025 0.000 0.780 196 L N -1.431 119.802 121.223 0.017 0.000 2.910 196 L HA 0.441 4.781 4.340 -0.000 0.000 0.252 196 L C 0.658 177.488 176.870 -0.067 0.000 1.195 196 L CA -0.317 54.520 54.840 -0.004 0.000 1.003 196 L CB -0.334 41.752 42.059 0.046 0.000 1.328 196 L HN -0.152 nan 8.230 nan 0.000 0.540 197 A N 0.381 123.091 122.820 -0.184 0.000 2.687 197 A HA -0.132 4.188 4.320 -0.000 0.000 0.299 197 A C 1.460 178.993 177.584 -0.085 0.000 1.497 197 A CA 0.804 52.429 52.037 -0.686 0.000 0.751 197 A CB -1.910 16.421 19.000 -1.115 0.000 1.048 197 A HN 1.047 nan 8.150 nan 0.000 0.464 198 G N -2.066 106.888 108.800 0.257 0.000 2.166 198 G HA2 0.213 4.173 3.960 -0.000 0.000 0.260 198 G HA3 0.213 4.173 3.960 -0.000 0.000 0.260 198 G C 1.166 176.204 174.900 0.230 0.000 0.986 198 G CA 1.061 46.308 45.100 0.244 0.000 0.683 198 G HN 3.029 nan 8.290 nan 0.000 0.527 199 G N -1.794 107.172 108.800 0.277 0.000 2.211 199 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.201 199 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.201 199 G C 1.080 176.226 174.900 0.411 0.000 0.997 199 G CA 0.691 45.994 45.100 0.338 0.000 0.652 199 G HN 1.301 nan 8.290 nan 0.000 0.500 200 L N 0.805 122.239 121.223 0.351 0.000 2.083 200 L HA 0.263 4.603 4.340 -0.000 0.000 0.209 200 L C 2.465 179.274 176.870 -0.101 0.000 1.083 200 L CA 1.962 56.813 54.840 0.018 0.000 0.752 200 L CB -0.161 41.631 42.059 -0.445 0.000 0.899 200 L HN 0.398 nan 8.230 nan 0.000 0.433 201 L N -0.851 120.324 121.223 -0.080 0.000 2.650 201 L HA -0.035 4.305 4.340 -0.000 0.000 0.235 201 L C 1.900 178.786 176.870 0.027 0.000 1.149 201 L CA 0.766 55.586 54.840 -0.035 0.000 0.887 201 L CB -0.859 41.192 42.059 -0.013 0.000 1.021 201 L HN 0.437 nan 8.230 nan 0.000 0.441 202 T N -4.442 110.133 114.554 0.035 0.000 3.088 202 T HA 0.077 4.427 4.350 -0.000 0.000 0.259 202 T C 1.616 176.319 174.700 0.005 0.000 1.122 202 T CA 0.583 62.699 62.100 0.026 0.000 1.095 202 T CB 0.276 69.153 68.868 0.016 0.000 0.930 202 T HN 0.433 nan 8.240 nan 0.000 0.508 203 G N 2.601 111.401 108.800 0.001 0.000 2.162 203 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 203 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 203 G C 0.756 175.653 174.900 -0.004 0.000 0.976 203 G CA 0.676 45.780 45.100 0.007 0.000 0.655 203 G HN 0.813 nan 8.290 nan 0.000 0.533 204 K N -0.926 119.414 120.400 -0.099 0.000 2.486 204 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 204 K C 0.443 176.920 176.600 -0.206 0.000 1.033 204 K CA 0.330 56.489 56.287 -0.213 0.000 1.004 204 K CB 0.116 32.413 32.500 -0.339 0.000 0.798 204 K HN 0.393 nan 8.250 nan 0.000 0.495 205 Y N 1.292 121.678 120.300 0.145 0.000 2.567 205 Y HA 0.432 4.982 4.550 -0.000 0.000 0.333 205 Y C -0.361 175.641 175.900 0.170 0.000 1.106 205 Y CA -1.161 57.064 58.100 0.209 0.000 1.157 205 Y CB 1.669 40.279 38.460 0.250 0.000 1.277 205 Y HN -0.227 nan 8.280 nan 0.000 0.490 206 K N 0.280 120.793 120.400 0.188 0.000 2.316 206 K HA 0.225 4.545 4.320 -0.000 0.000 0.251 206 K C -0.118 176.118 176.600 -0.607 0.000 0.934 206 K CA -0.793 55.381 56.287 -0.188 0.000 0.802 206 K CB 1.553 34.021 32.500 -0.054 0.000 1.171 206 K HN 0.673 nan 8.250 nan 0.000 0.426 207 Y N 2.939 122.327 120.300 -1.520 0.000 2.139 207 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 207 Y C 1.856 177.689 175.900 -0.112 0.000 1.179 207 Y CA 2.132 59.441 58.100 -1.317 0.000 1.161 207 Y CB 0.408 38.335 38.460 -0.888 0.000 0.970 207 Y HN 0.712 nan 8.280 nan 0.000 0.511 208 E N -0.805 119.309 120.200 -0.143 0.000 2.482 208 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 208 E C 1.053 177.629 176.600 -0.041 0.000 1.047 208 E CA 0.980 57.333 56.400 -0.078 0.000 0.869 208 E CB -0.432 29.272 29.700 0.006 0.000 0.836 208 E HN 0.517 nan 8.360 nan 0.000 0.520 209 D N 2.741 123.175 120.400 0.057 0.000 2.203 209 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 209 D C 1.857 178.071 176.300 -0.144 0.000 0.997 209 D CA 2.198 56.227 54.000 0.049 0.000 0.863 209 D CB -0.193 40.800 40.800 0.321 0.000 0.928 209 D HN 0.624 nan 8.370 nan 0.000 0.458 210 K N 0.405 120.773 120.400 -0.054 0.000 2.147 210 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 210 K C 1.013 177.533 176.600 -0.133 0.000 1.049 210 K CA 1.424 57.620 56.287 -0.152 0.000 0.936 210 K CB 0.058 32.343 32.500 -0.359 0.000 0.722 210 K HN -0.015 nan 8.250 nan 0.000 0.446 211 D N 0.173 120.498 120.400 -0.126 0.000 2.271 211 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 211 D C 1.551 177.795 176.300 -0.093 0.000 0.967 211 D CA 1.190 55.139 54.000 -0.087 0.000 0.867 211 D CB 0.526 41.293 40.800 -0.056 0.000 0.960 211 D HN 0.476 nan 8.370 nan 0.000 0.509 212 G N 0.591 109.319 108.800 -0.120 0.000 2.487 212 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 212 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 212 G C 1.288 176.093 174.900 -0.158 0.000 1.988 212 G CA 0.143 45.178 45.100 -0.108 0.000 0.724 212 G HN 0.037 nan 8.290 nan 0.000 0.755 213 K N -0.002 120.300 120.400 -0.163 0.000 2.044 213 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 213 K C 0.615 177.025 176.600 -0.317 0.000 1.049 213 K CA 1.713 57.896 56.287 -0.175 0.000 0.927 213 K CB -0.289 32.145 32.500 -0.109 0.000 0.713 213 K HN 0.346 nan 8.250 nan 0.000 0.443 214 Q N 0.516 119.932 119.800 -0.639 0.000 2.443 214 Q HA -0.134 4.206 4.340 -0.000 0.000 0.337 214 Q C -2.393 173.149 176.000 -0.763 0.000 1.401 214 Q CA 0.051 55.109 55.803 -1.240 0.000 0.943 214 Q CB -1.102 27.272 28.738 -0.607 0.000 1.177 214 Q HN 0.408 nan 8.270 nan 0.000 0.394 215 P HA 0.043 nan 4.420 nan 0.000 0.271 215 P C 0.106 177.517 177.300 0.184 0.000 1.226 215 P CA 0.050 63.134 63.100 -0.026 0.000 0.765 215 P CB 0.865 32.657 31.700 0.154 0.000 0.835 216 V N 3.754 123.752 119.914 0.139 0.000 2.617 216 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 216 V C 1.386 177.604 176.094 0.208 0.000 1.040 216 V CA 1.741 64.145 62.300 0.174 0.000 1.149 216 V CB -0.362 31.517 31.823 0.093 0.000 0.914 216 V HN 1.099 nan 8.190 nan 0.000 0.487 217 G N 4.202 113.121 108.800 0.198 0.000 2.368 217 G HA2 0.195 4.155 3.960 -0.000 0.000 0.269 217 G HA3 0.195 4.155 3.960 -0.000 0.000 0.269 217 G C 0.053 174.981 174.900 0.047 0.000 1.291 217 G CA -0.091 45.100 45.100 0.152 0.000 0.903 217 G HN 0.535 nan 8.290 nan 0.000 0.483 218 R N -0.456 120.009 120.500 -0.058 0.000 2.117 218 R HA 0.100 4.440 4.340 -0.000 0.000 0.243 218 R C 1.918 177.886 176.300 -0.554 0.000 1.143 218 R CA 2.441 58.280 56.100 -0.436 0.000 0.968 218 R CB -0.622 29.279 30.300 -0.666 0.000 0.863 218 R HN 0.409 nan 8.270 nan 0.000 0.444 219 F N -2.047 117.827 119.950 -0.126 0.000 2.749 219 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 219 F C -0.271 174.904 175.800 -1.042 0.000 1.103 219 F CA -0.248 57.441 58.000 -0.518 0.000 1.342 219 F CB 0.501 39.122 39.000 -0.632 0.000 1.098 219 F HN -0.195 nan 8.300 nan 0.000 0.586 220 F N -0.537 119.426 119.950 0.020 0.000 2.574 220 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 220 F C 0.704 176.493 175.800 -0.018 0.000 1.130 220 F CA -1.048 56.934 58.000 -0.029 0.000 0.936 220 F CB 1.811 40.787 39.000 -0.040 0.000 1.219 220 F HN -0.099 nan 8.300 nan 0.000 0.445 221 G N 2.201 111.073 108.800 0.120 0.000 2.194 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 221 G C -0.410 174.510 174.900 0.033 0.000 0.987 221 G CA 0.121 45.266 45.100 0.076 0.000 0.635 221 G HN 0.962 nan 8.290 nan 0.000 0.520 222 N N -1.103 117.607 118.700 0.016 0.000 2.545 222 N HA 0.605 5.345 4.740 -0.000 0.000 0.289 222 N C 0.605 176.131 175.510 0.026 0.000 1.279 222 N CA -0.602 52.460 53.050 0.020 0.000 0.824 222 N CB 0.391 38.886 38.487 0.014 0.000 1.395 222 N HN -0.150 nan 8.380 nan 0.000 0.526 223 N N -1.018 117.715 118.700 0.055 0.000 2.459 223 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 223 N C -0.199 175.282 175.510 -0.049 0.000 1.046 223 N CA 0.658 53.708 53.050 0.000 0.000 0.904 223 N CB -0.221 38.260 38.487 -0.010 0.000 0.964 223 N HN 0.632 nan 8.380 nan 0.000 0.444 224 W N 0.637 121.887 121.300 -0.083 0.000 3.278 224 W HA 0.437 5.097 4.660 -0.000 0.000 0.308 224 W C 1.850 178.367 176.519 -0.003 0.000 1.253 224 W CA -0.378 56.939 57.345 -0.046 0.000 1.759 224 W CB -0.209 29.257 29.460 0.010 0.000 1.093 224 W HN -0.017 nan 8.180 nan 0.000 0.648 225 A N 0.368 123.244 122.820 0.094 0.000 1.902 225 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 225 A C 1.875 179.440 177.584 -0.031 0.000 1.181 225 A CA 2.135 54.157 52.037 -0.024 0.000 0.623 225 A CB -0.562 18.365 19.000 -0.121 0.000 0.818 225 A HN 0.254 nan 8.150 nan 0.000 0.443 226 E N -0.182 119.977 120.200 -0.069 0.000 2.110 226 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 226 E C 1.928 178.497 176.600 -0.051 0.000 0.988 226 E CA 2.063 58.411 56.400 -0.087 0.000 0.804 226 E CB -0.616 29.018 29.700 -0.110 0.000 0.745 226 E HN 0.513 nan 8.360 nan 0.000 0.458 227 T N -0.392 114.133 114.554 -0.050 0.000 2.746 227 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 227 T C 1.340 176.002 174.700 -0.063 0.000 1.039 227 T CA 1.529 63.583 62.100 -0.077 0.000 1.142 227 T CB -0.558 68.244 68.868 -0.110 0.000 0.866 227 T HN 0.251 nan 8.240 nan 0.000 0.444 228 Y N 1.449 121.767 120.300 0.030 0.000 2.224 228 Y HA -0.046 4.504 4.550 -0.000 0.000 0.289 228 Y C 2.696 178.786 175.900 0.317 0.000 1.146 228 Y CA 1.044 59.190 58.100 0.076 0.000 1.182 228 Y CB -0.148 38.204 38.460 -0.180 0.000 0.983 228 Y HN 0.059 nan 8.280 nan 0.000 0.524 229 R N -0.143 120.565 120.500 0.347 0.000 2.073 229 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 229 R C 1.862 178.294 176.300 0.219 0.000 1.134 229 R CA 1.431 57.701 56.100 0.284 0.000 0.952 229 R CB -0.373 29.887 30.300 -0.065 0.000 0.850 229 R HN 0.359 nan 8.270 nan 0.000 0.433 230 N N 0.673 119.420 118.700 0.079 0.000 2.149 230 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 230 N C 1.718 177.223 175.510 -0.008 0.000 1.019 230 N CA 1.094 54.162 53.050 0.030 0.000 0.857 230 N CB -0.254 38.212 38.487 -0.036 0.000 0.997 230 N HN 0.259 nan 8.380 nan 0.000 0.426 231 R N -0.519 119.911 120.500 -0.117 0.000 2.066 231 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 231 R C 1.054 177.184 176.300 -0.283 0.000 1.131 231 R CA 1.364 57.240 56.100 -0.373 0.000 0.955 231 R CB -0.001 29.812 30.300 -0.812 0.000 0.851 231 R HN 0.222 nan 8.270 nan 0.000 0.432 232 F N -2.855 117.276 119.950 0.301 0.000 2.819 232 F HA 0.182 4.709 4.527 -0.000 0.000 0.325 232 F C 0.535 176.454 175.800 0.199 0.000 1.041 232 F CA -0.979 57.212 58.000 0.319 0.000 1.184 232 F CB 0.290 39.482 39.000 0.320 0.000 1.019 232 F HN 0.045 nan 8.300 nan 0.000 0.590 233 W N 5.382 126.799 121.300 0.194 0.000 2.081 233 W HA 0.312 4.972 4.660 -0.000 0.000 0.433 233 W C -0.743 175.980 176.519 0.340 0.000 0.876 233 W CA 0.138 57.565 57.345 0.136 0.000 1.631 233 W CB -0.247 29.224 29.460 0.019 0.000 1.757 233 W HN -0.101 nan 8.180 nan 0.000 0.298 234 K N 2.980 123.598 120.400 0.364 0.000 2.427 234 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 234 K C 0.815 177.561 176.600 0.245 0.000 0.931 234 K CA -0.665 55.818 56.287 0.326 0.000 0.793 234 K CB 2.841 35.473 32.500 0.221 0.000 1.211 234 K HN 0.204 nan 8.250 nan 0.000 0.426 235 E N 0.755 120.911 120.200 -0.074 0.000 2.070 235 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 235 E C 1.096 177.673 176.600 -0.040 0.000 1.004 235 E CA 1.806 58.036 56.400 -0.284 0.000 0.805 235 E CB -0.029 29.296 29.700 -0.625 0.000 0.744 235 E HN 0.516 nan 8.360 nan 0.000 0.451 236 H N -1.797 117.306 119.070 0.056 0.000 2.421 236 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 236 H C 2.042 177.424 175.328 0.090 0.000 1.087 236 H CA 1.280 57.368 56.048 0.066 0.000 1.330 236 H CB -0.039 29.774 29.762 0.085 0.000 1.388 236 H HN 0.298 nan 8.280 nan 0.000 0.526 237 H N -0.638 118.480 119.070 0.079 0.000 2.357 237 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 237 H C 1.497 176.723 175.328 -0.170 0.000 1.082 237 H CA 0.965 56.975 56.048 -0.062 0.000 1.342 237 H CB 0.113 29.781 29.762 -0.157 0.000 1.389 237 H HN 0.241 nan 8.280 nan 0.000 0.511 238 F N 1.096 121.071 119.950 0.041 0.000 2.134 238 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 238 F C 2.483 178.278 175.800 -0.008 0.000 1.097 238 F CA 1.328 59.294 58.000 -0.057 0.000 1.264 238 F CB -0.153 38.780 39.000 -0.112 0.000 1.001 238 F HN 0.240 nan 8.300 nan 0.000 0.479 239 E N 0.122 120.433 120.200 0.185 0.000 2.085 239 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 239 E C 2.411 179.060 176.600 0.081 0.000 0.994 239 E CA 1.058 57.529 56.400 0.118 0.000 0.801 239 E CB -0.338 29.440 29.700 0.130 0.000 0.743 239 E HN 0.389 nan 8.360 nan 0.000 0.453 240 A N 0.962 123.837 122.820 0.092 0.000 1.902 240 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 240 A C 2.155 179.750 177.584 0.019 0.000 1.181 240 A CA 1.140 53.210 52.037 0.055 0.000 0.623 240 A CB -0.560 18.488 19.000 0.080 0.000 0.818 240 A HN 0.149 nan 8.150 nan 0.000 0.443 241 I N -0.226 120.367 120.570 0.037 0.000 2.226 241 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 241 I C 2.941 179.042 176.117 -0.028 0.000 1.100 241 I CA 1.045 62.338 61.300 -0.012 0.000 1.374 241 I CB -0.283 37.690 38.000 -0.046 0.000 1.057 241 I HN 0.344 nan 8.210 nan 0.000 0.413 242 A N 0.641 123.468 122.820 0.012 0.000 1.978 242 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 242 A C 2.361 179.931 177.584 -0.023 0.000 1.170 242 A CA 1.251 53.293 52.037 0.009 0.000 0.636 242 A CB -0.746 18.276 19.000 0.038 0.000 0.810 242 A HN 0.422 nan 8.150 nan 0.000 0.448 243 L N 0.172 121.373 121.223 -0.036 0.000 2.046 243 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 243 L C 2.383 179.184 176.870 -0.116 0.000 1.077 243 L CA 2.040 56.844 54.840 -0.060 0.000 0.747 243 L CB -0.606 41.422 42.059 -0.052 0.000 0.896 243 L HN 0.308 nan 8.230 nan 0.000 0.432 244 V N -0.080 119.721 119.914 -0.188 0.000 2.453 244 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 244 V C 2.483 178.470 176.094 -0.178 0.000 1.048 244 V CA 1.314 63.422 62.300 -0.320 0.000 1.049 244 V CB -0.495 30.934 31.823 -0.656 0.000 0.672 244 V HN 0.431 nan 8.190 nan 0.000 0.457 245 E N 0.657 120.795 120.200 -0.103 0.000 2.077 245 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 245 E C 2.203 178.789 176.600 -0.023 0.000 0.989 245 E CA 1.447 57.822 56.400 -0.042 0.000 0.800 245 E CB -0.189 29.502 29.700 -0.016 0.000 0.746 245 E HN 0.561 nan 8.360 nan 0.000 0.452 246 K N 0.932 121.313 120.400 -0.032 0.000 2.057 246 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 246 K C 2.128 178.715 176.600 -0.021 0.000 1.049 246 K CA 1.239 57.514 56.287 -0.021 0.000 0.931 246 K CB -0.084 32.401 32.500 -0.024 0.000 0.714 246 K HN 0.076 nan 8.250 nan 0.000 0.440 247 A N 0.860 123.654 122.820 -0.043 0.000 1.969 247 A HA -0.058 4.261 4.320 -0.000 0.000 0.218 247 A C 2.033 179.620 177.584 0.005 0.000 1.169 247 A CA 0.996 53.008 52.037 -0.041 0.000 0.635 247 A CB -0.446 18.507 19.000 -0.077 0.000 0.810 247 A HN 0.290 nan 8.150 nan 0.000 0.445 248 L N -1.236 120.016 121.223 0.048 0.000 2.017 248 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 248 L C 2.847 179.825 176.870 0.180 0.000 1.073 248 L CA 1.612 56.565 54.840 0.188 0.000 0.745 248 L CB -0.506 41.632 42.059 0.131 0.000 0.894 248 L HN 0.327 nan 8.230 nan 0.000 0.432 249 Q N -0.173 119.678 119.800 0.085 0.000 2.050 249 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 249 Q C 2.231 178.260 176.000 0.049 0.000 0.980 249 Q CA 2.436 58.279 55.803 0.067 0.000 0.840 249 Q CB -0.568 28.190 28.738 0.034 0.000 0.898 249 Q HN 0.403 nan 8.270 nan 0.000 0.424 250 T N -0.514 114.050 114.554 0.017 0.000 2.746 250 T HA -0.121 4.228 4.350 -0.000 0.000 0.267 250 T C 1.683 176.358 174.700 -0.042 0.000 1.039 250 T CA 1.818 63.911 62.100 -0.012 0.000 1.142 250 T CB -0.470 68.381 68.868 -0.028 0.000 0.866 250 T HN 0.355 nan 8.240 nan 0.000 0.444 251 T N 0.168 114.672 114.554 -0.083 0.000 2.937 251 T HA 0.052 4.402 4.350 -0.000 0.000 0.260 251 T C 1.216 175.730 174.700 -0.311 0.000 1.051 251 T CA 0.845 62.789 62.100 -0.260 0.000 1.141 251 T CB -0.167 68.427 68.868 -0.457 0.000 0.879 251 T HN 0.451 nan 8.240 nan 0.000 0.459 252 Y N 0.298 120.602 120.300 0.007 0.000 2.444 252 Y HA 0.423 4.973 4.550 -0.000 0.000 0.252 252 Y C 1.874 177.779 175.900 0.009 0.000 1.091 252 Y CA -0.157 57.949 58.100 0.011 0.000 1.276 252 Y CB 0.029 38.499 38.460 0.016 0.000 1.170 252 Y HN 0.342 nan 8.280 nan 0.000 0.517 253 G N 0.910 109.798 108.800 0.146 0.000 2.556 253 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.283 253 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.283 253 G C 1.290 176.238 174.900 0.081 0.000 1.177 253 G CA 1.093 46.245 45.100 0.086 0.000 0.978 253 G HN 0.375 nan 8.290 nan 0.000 0.554 254 T N -0.792 113.797 114.554 0.058 0.000 2.995 254 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 254 T C 1.659 176.381 174.700 0.037 0.000 1.091 254 T CA 1.617 63.741 62.100 0.041 0.000 1.128 254 T CB -0.177 68.708 68.868 0.029 0.000 0.891 254 T HN 0.499 nan 8.240 nan 0.000 0.492 255 N N 2.334 121.068 118.700 0.056 0.000 2.575 255 N HA 0.209 4.949 4.740 -0.000 0.000 0.192 255 N C 0.556 176.055 175.510 -0.018 0.000 1.200 255 N CA 0.285 53.355 53.050 0.034 0.000 0.897 255 N CB -0.288 38.242 38.487 0.072 0.000 0.990 255 N HN 0.627 nan 8.380 nan 0.000 0.449 256 A N 2.663 125.492 122.820 0.015 0.000 2.492 256 A HA 0.229 4.549 4.320 -0.000 0.000 0.254 256 A C -1.709 175.803 177.584 -0.120 0.000 1.091 256 A CA -0.939 51.079 52.037 -0.033 0.000 0.768 256 A CB -0.123 18.921 19.000 0.072 0.000 1.028 256 A HN 0.037 nan 8.150 nan 0.000 0.498 257 P HA 0.097 nan 4.420 nan 0.000 0.266 257 P C -0.199 177.071 177.300 -0.050 0.000 1.193 257 P CA 0.090 63.100 63.100 -0.150 0.000 0.770 257 P CB 0.430 32.013 31.700 -0.195 0.000 0.836 258 R N 1.628 122.118 120.500 -0.018 0.000 2.694 258 R HA 0.138 4.478 4.340 -0.000 0.000 0.268 258 R C 1.953 178.278 176.300 0.042 0.000 1.061 258 R CA -0.286 55.821 56.100 0.011 0.000 1.133 258 R CB -0.080 30.227 30.300 0.012 0.000 1.020 258 R HN 0.431 nan 8.270 nan 0.000 0.475 259 M N 1.070 120.700 119.600 0.050 0.000 2.106 259 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 259 M C 1.565 177.934 176.300 0.115 0.000 1.068 259 M CA 2.108 57.460 55.300 0.087 0.000 1.100 259 M CB -0.942 31.694 32.600 0.060 0.000 1.351 259 M HN 0.732 nan 8.290 nan 0.000 0.404 260 T N -0.065 114.535 114.554 0.076 0.000 2.665 260 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 260 T C 1.956 176.714 174.700 0.096 0.000 1.035 260 T CA 2.164 64.310 62.100 0.077 0.000 1.151 260 T CB -0.427 68.472 68.868 0.053 0.000 0.862 260 T HN 0.565 nan 8.240 nan 0.000 0.438 261 S N 1.376 117.127 115.700 0.084 0.000 2.368 261 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 261 S C 2.416 177.099 174.600 0.138 0.000 1.029 261 S CA 1.175 59.427 58.200 0.087 0.000 0.988 261 S CB -0.521 62.705 63.200 0.042 0.000 0.838 261 S HN 0.494 nan 8.310 nan 0.000 0.462 262 A N 1.706 124.628 122.820 0.170 0.000 1.902 262 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 262 A C 2.560 180.331 177.584 0.310 0.000 1.181 262 A CA 1.879 54.088 52.037 0.287 0.000 0.623 262 A CB -1.531 17.675 19.000 0.343 0.000 0.818 262 A HN 0.924 nan 8.150 nan 0.000 0.443 263 A N -0.485 122.485 122.820 0.250 0.000 1.933 263 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 263 A C 2.170 179.801 177.584 0.079 0.000 1.175 263 A CA 1.454 53.531 52.037 0.067 0.000 0.628 263 A CB -0.526 18.526 19.000 0.087 0.000 0.814 263 A HN 0.466 nan 8.150 nan 0.000 0.444 264 L N -1.270 120.043 121.223 0.151 0.000 2.072 264 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 264 L C 2.814 179.879 176.870 0.326 0.000 1.079 264 L CA 1.201 56.172 54.840 0.219 0.000 0.752 264 L CB -0.382 41.813 42.059 0.227 0.000 0.906 264 L HN 0.316 nan 8.230 nan 0.000 0.436 265 R N -1.184 119.498 120.500 0.303 0.000 2.120 265 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 265 R C 2.026 178.564 176.300 0.398 0.000 1.123 265 R CA 1.714 58.047 56.100 0.388 0.000 0.975 265 R CB -0.485 30.026 30.300 0.353 0.000 0.866 265 R HN 0.378 nan 8.270 nan 0.000 0.446 266 W N 1.212 122.566 121.300 0.089 0.000 2.338 266 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 266 W C 1.825 178.290 176.519 -0.089 0.000 1.212 266 W CA 1.436 58.762 57.345 -0.032 0.000 1.264 266 W CB 0.017 29.138 29.460 -0.566 0.000 1.142 266 W HN -0.037 nan 8.180 nan 0.000 0.512 267 M N -0.953 118.697 119.600 0.085 0.000 2.086 267 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 267 M C 1.812 177.858 176.300 -0.425 0.000 1.067 267 M CA 1.770 56.940 55.300 -0.217 0.000 1.116 267 M CB -1.929 30.523 32.600 -0.247 0.000 1.348 267 M HN 0.134 nan 8.290 nan 0.000 0.407 268 Y N -1.212 118.950 120.300 -0.231 0.000 2.395 268 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 268 Y C 2.368 177.888 175.900 -0.632 0.000 1.123 268 Y CA 1.038 58.892 58.100 -0.410 0.000 1.227 268 Y CB -0.116 38.065 38.460 -0.465 0.000 1.012 268 Y HN 0.357 nan 8.280 nan 0.000 0.552 269 H N -3.356 115.593 119.070 -0.202 0.000 3.255 269 H HA 0.227 4.783 4.556 -0.000 0.000 0.256 269 H C 0.682 175.506 175.328 -0.840 0.000 1.049 269 H CA 0.580 56.339 56.048 -0.482 0.000 1.202 269 H CB 0.678 30.104 29.762 -0.560 0.000 1.497 269 H HN 0.407 nan 8.280 nan 0.000 0.503 270 H N -0.050 118.748 119.070 -0.454 0.000 3.233 270 H HA 0.184 4.740 4.556 -0.000 0.000 0.263 270 H C 0.935 175.585 175.328 -1.131 0.000 1.168 270 H CA 0.223 55.858 56.048 -0.688 0.000 1.159 270 H CB 1.292 30.645 29.762 -0.680 0.000 1.593 270 H HN 0.145 nan 8.280 nan 0.000 0.580 271 S N 0.099 115.107 115.700 -1.154 0.000 2.694 271 S HA 0.155 4.625 4.470 -0.000 0.000 0.278 271 S C 1.037 175.413 174.600 -0.374 0.000 1.152 271 S CA -0.668 56.846 58.200 -1.145 0.000 1.010 271 S CB 1.812 64.355 63.200 -1.094 0.000 1.104 271 S HN 0.164 nan 8.310 nan 0.000 0.547 272 Q N -0.223 119.540 119.800 -0.061 0.000 2.403 272 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 272 Q C -0.286 175.691 176.000 -0.037 0.000 0.932 272 Q CA 0.007 55.786 55.803 -0.040 0.000 0.945 272 Q CB -0.379 28.326 28.738 -0.056 0.000 1.045 272 Q HN 0.548 nan 8.270 nan 0.000 0.511 273 L N 1.760 122.988 121.223 0.009 0.000 2.453 273 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 273 L C 0.278 177.132 176.870 -0.026 0.000 1.182 273 L CA 0.497 55.353 54.840 0.028 0.000 0.858 273 L CB 0.283 42.368 42.059 0.044 0.000 1.120 273 L HN 0.015 nan 8.230 nan 0.000 0.474 274 Q N 1.757 121.563 119.800 0.011 0.000 2.357 274 Q HA 0.210 4.550 4.340 -0.000 0.000 0.266 274 Q C 0.963 176.982 176.000 0.032 0.000 1.021 274 Q CA -0.271 55.534 55.803 0.004 0.000 0.784 274 Q CB 1.933 30.675 28.738 0.005 0.000 1.243 274 Q HN 0.876 nan 8.270 nan 0.000 0.465 275 G N 1.420 110.231 108.800 0.018 0.000 2.442 275 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 275 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 275 G C 1.426 176.353 174.900 0.046 0.000 1.141 275 G CA 1.696 46.818 45.100 0.038 0.000 0.763 275 G HN 0.690 nan 8.290 nan 0.000 0.554 276 T N -1.290 113.284 114.554 0.033 0.000 2.929 276 T HA -0.019 4.331 4.350 -0.000 0.000 0.271 276 T C 2.209 176.936 174.700 0.045 0.000 1.085 276 T CA 0.941 63.061 62.100 0.034 0.000 1.125 276 T CB -0.194 68.687 68.868 0.022 0.000 0.874 276 T HN 0.340 nan 8.240 nan 0.000 0.494 277 R N 0.584 121.117 120.500 0.054 0.000 2.297 277 R HA 0.317 4.657 4.340 -0.000 0.000 0.197 277 R C 1.847 178.208 176.300 0.101 0.000 0.943 277 R CA 0.433 56.575 56.100 0.069 0.000 1.038 277 R CB -0.040 30.302 30.300 0.069 0.000 0.957 277 R HN 0.598 nan 8.270 nan 0.000 0.484 278 G N 1.362 110.230 108.800 0.113 0.000 2.157 278 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 278 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 278 G C -0.423 174.621 174.900 0.240 0.000 0.979 278 G CA -0.041 45.156 45.100 0.162 0.000 0.650 278 G HN 0.266 nan 8.290 nan 0.000 0.529 279 D N 0.819 121.341 120.400 0.204 0.000 2.400 279 D HA 0.612 5.252 4.640 -0.000 0.000 0.238 279 D C 0.648 177.041 176.300 0.155 0.000 1.157 279 D CA 1.368 55.522 54.000 0.258 0.000 0.889 279 D CB 1.390 42.319 40.800 0.215 0.000 1.199 279 D HN 1.058 nan 8.370 nan 0.000 0.436 280 A N 0.862 123.757 122.820 0.125 0.000 2.587 280 A HA 0.567 4.887 4.320 -0.000 0.000 0.293 280 A C -1.223 176.287 177.584 -0.122 0.000 1.087 280 A CA -0.718 51.251 52.037 -0.114 0.000 0.692 280 A CB 1.397 20.108 19.000 -0.482 0.000 1.291 280 A HN 0.269 nan 8.150 nan 0.000 0.407 281 V N 1.829 121.622 119.914 -0.201 0.000 2.394 281 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 281 V C -0.276 175.757 176.094 -0.103 0.000 1.031 281 V CA -0.170 62.025 62.300 -0.176 0.000 0.881 281 V CB 1.228 32.827 31.823 -0.374 0.000 0.982 281 V HN 0.626 nan 8.190 nan 0.000 0.451 282 I N 6.144 126.684 120.570 -0.050 0.000 2.291 282 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 282 I C 0.031 176.146 176.117 -0.003 0.000 1.064 282 I CA -0.168 61.111 61.300 -0.034 0.000 1.269 282 I CB 0.520 38.527 38.000 0.010 0.000 1.418 282 I HN 0.374 nan 8.210 nan 0.000 0.485 283 L N 5.589 126.802 121.223 -0.017 0.000 2.439 283 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 283 L C 0.889 177.739 176.870 -0.034 0.000 1.179 283 L CA -0.112 54.730 54.840 0.003 0.000 0.828 283 L CB 0.551 42.621 42.059 0.018 0.000 1.106 283 L HN 0.658 nan 8.230 nan 0.000 0.467 284 G N 3.507 112.299 108.800 -0.014 0.000 2.498 284 G HA2 0.815 4.775 3.960 -0.000 0.000 0.312 284 G HA3 0.815 4.775 3.960 -0.000 0.000 0.312 284 G C -0.947 173.932 174.900 -0.034 0.000 1.230 284 G CA -0.486 44.588 45.100 -0.043 0.000 0.968 284 G HN 0.452 nan 8.290 nan 0.000 0.481 285 M N -0.156 119.409 119.600 -0.058 0.000 2.523 285 M HA 0.412 4.892 4.480 -0.000 0.000 0.287 285 M C -0.573 175.692 176.300 -0.059 0.000 1.160 285 M CA -0.699 54.577 55.300 -0.041 0.000 0.902 285 M CB 0.993 33.577 32.600 -0.027 0.000 1.752 285 M HN 0.826 nan 8.290 nan 0.000 0.504 286 S N 0.036 115.712 115.700 -0.040 0.000 2.559 286 S HA 0.461 4.931 4.470 -0.000 0.000 0.226 286 S C 0.247 174.833 174.600 -0.025 0.000 1.000 286 S CA 0.469 58.643 58.200 -0.042 0.000 0.948 286 S CB -0.213 62.968 63.200 -0.032 0.000 0.870 286 S HN 1.483 nan 8.310 nan 0.000 0.497 287 S N 0.011 115.702 115.700 -0.016 0.000 2.565 287 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 287 S C 0.135 174.735 174.600 -0.001 0.000 1.153 287 S CA -0.746 57.450 58.200 -0.007 0.000 0.835 287 S CB 0.981 64.181 63.200 -0.000 0.000 1.122 287 S HN 0.154 nan 8.310 nan 0.000 0.462 288 L N 1.937 123.163 121.223 0.004 0.000 2.083 288 L HA 0.113 4.453 4.340 -0.000 0.000 0.209 288 L C 2.482 179.362 176.870 0.017 0.000 1.083 288 L CA 2.447 57.295 54.840 0.013 0.000 0.752 288 L CB -0.660 41.408 42.059 0.015 0.000 0.899 288 L HN 1.007 nan 8.230 nan 0.000 0.433 289 E N -1.008 119.200 120.200 0.013 0.000 2.051 289 E HA -0.286 4.064 4.350 -0.000 0.000 0.192 289 E C 2.111 178.721 176.600 0.016 0.000 0.991 289 E CA 1.542 57.950 56.400 0.014 0.000 0.799 289 E CB -0.114 29.593 29.700 0.010 0.000 0.748 289 E HN 0.668 nan 8.360 nan 0.000 0.449 290 Q N 0.095 119.903 119.800 0.014 0.000 2.096 290 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 290 Q C 2.381 178.395 176.000 0.024 0.000 0.982 290 Q CA 1.332 57.145 55.803 0.017 0.000 0.850 290 Q CB -0.185 28.560 28.738 0.012 0.000 0.901 290 Q HN 0.271 nan 8.270 nan 0.000 0.422 291 L N 1.309 122.546 121.223 0.024 0.000 2.012 291 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 291 L C 2.066 178.968 176.870 0.053 0.000 1.073 291 L CA 1.864 56.726 54.840 0.037 0.000 0.748 291 L CB -0.414 41.667 42.059 0.037 0.000 0.891 291 L HN 0.124 nan 8.230 nan 0.000 0.431 292 E N -0.511 119.716 120.200 0.045 0.000 2.077 292 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 292 E C 2.082 178.704 176.600 0.036 0.000 0.989 292 E CA 1.535 57.961 56.400 0.044 0.000 0.800 292 E CB -0.218 29.501 29.700 0.032 0.000 0.746 292 E HN 0.716 nan 8.360 nan 0.000 0.452 293 Q N 0.638 120.456 119.800 0.030 0.000 2.084 293 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 293 Q C 1.753 177.773 176.000 0.034 0.000 0.978 293 Q CA 1.519 57.338 55.803 0.027 0.000 0.844 293 Q CB 0.067 28.819 28.738 0.023 0.000 0.898 293 Q HN 0.123 nan 8.270 nan 0.000 0.426 294 N N 0.427 119.153 118.700 0.044 0.000 2.120 294 N HA -0.132 4.607 4.740 -0.000 0.000 0.188 294 N C 1.829 177.372 175.510 0.054 0.000 1.024 294 N CA 1.082 54.166 53.050 0.057 0.000 0.852 294 N CB -0.335 38.190 38.487 0.064 0.000 1.003 294 N HN 0.265 nan 8.380 nan 0.000 0.424 295 L N 0.650 121.911 121.223 0.062 0.000 2.083 295 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 295 L C 2.366 179.251 176.870 0.024 0.000 1.083 295 L CA 1.143 56.023 54.840 0.068 0.000 0.752 295 L CB -0.477 41.647 42.059 0.109 0.000 0.899 295 L HN 0.125 nan 8.230 nan 0.000 0.433 296 A N 0.017 122.850 122.820 0.020 0.000 1.877 296 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 296 A C 2.519 180.096 177.584 -0.011 0.000 1.186 296 A CA 1.789 53.828 52.037 0.003 0.000 0.620 296 A CB -0.769 18.236 19.000 0.007 0.000 0.822 296 A HN 0.397 nan 8.150 nan 0.000 0.443 297 A N -0.364 122.455 122.820 -0.000 0.000 2.015 297 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 297 A C 2.375 179.926 177.584 -0.055 0.000 1.163 297 A CA 2.346 54.386 52.037 0.006 0.000 0.646 297 A CB -1.355 17.674 19.000 0.048 0.000 0.806 297 A HN 0.837 nan 8.150 nan 0.000 0.448 298 T N -2.664 111.797 114.554 -0.156 0.000 2.962 298 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 298 T C 1.401 175.849 174.700 -0.419 0.000 1.088 298 T CA 1.778 63.557 62.100 -0.535 0.000 1.127 298 T CB -0.156 68.362 68.868 -0.583 0.000 0.883 298 T HN 0.468 nan 8.240 nan 0.000 0.493 299 E N 0.574 120.673 120.200 -0.169 0.000 2.452 299 E HA 0.222 4.572 4.350 -0.000 0.000 0.197 299 E C 0.720 177.307 176.600 -0.020 0.000 1.022 299 E CA -0.104 56.243 56.400 -0.089 0.000 0.890 299 E CB 0.249 29.918 29.700 -0.053 0.000 0.918 299 E HN 0.687 nan 8.360 nan 0.000 0.496 300 E N -0.529 119.670 120.200 -0.002 0.000 2.410 300 E HA 0.256 4.606 4.350 -0.000 0.000 0.255 300 E C 0.485 177.140 176.600 0.091 0.000 1.194 300 E CA 0.053 56.472 56.400 0.031 0.000 0.955 300 E CB 0.596 30.312 29.700 0.027 0.000 0.988 300 E HN 0.199 nan 8.360 nan 0.000 0.461 301 G N 0.641 109.439 108.800 -0.004 0.000 2.543 301 G HA2 0.343 4.303 3.960 -0.000 0.000 0.267 301 G HA3 0.343 4.303 3.960 -0.000 0.000 0.267 301 G C -2.457 172.166 174.900 -0.462 0.000 1.406 301 G CA -0.982 44.000 45.100 -0.197 0.000 1.048 301 G HN 0.296 nan 8.290 nan 0.000 0.548 302 P HA 0.246 nan 4.420 nan 0.000 0.272 302 P C -0.293 177.089 177.300 0.137 0.000 1.230 302 P CA -0.229 62.714 63.100 -0.262 0.000 0.788 302 P CB 0.645 32.231 31.700 -0.191 0.000 0.949 303 L N 1.234 122.692 121.223 0.392 0.000 2.421 303 L HA 0.248 4.588 4.340 -0.000 0.000 0.263 303 L C 1.153 178.143 176.870 0.201 0.000 1.122 303 L CA -0.805 54.204 54.840 0.282 0.000 0.804 303 L CB 0.216 42.392 42.059 0.196 0.000 1.150 303 L HN 0.289 nan 8.230 nan 0.000 0.457 304 E N 1.719 122.043 120.200 0.208 0.000 2.398 304 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 304 E C -1.621 174.989 176.600 0.017 0.000 1.046 304 E CA -1.499 54.927 56.400 0.043 0.000 0.908 304 E CB 0.564 30.165 29.700 -0.165 0.000 0.963 304 E HN 0.312 nan 8.360 nan 0.000 0.431 305 P HA -0.221 nan 4.420 nan 0.000 0.216 305 P C 0.999 178.305 177.300 0.010 0.000 1.154 305 P CA 2.208 65.320 63.100 0.019 0.000 0.865 305 P CB 0.143 31.854 31.700 0.018 0.000 0.789 306 A N -0.920 121.887 122.820 -0.022 0.000 1.972 306 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 306 A C 2.306 179.884 177.584 -0.010 0.000 1.169 306 A CA 1.833 53.854 52.037 -0.026 0.000 0.635 306 A CB -1.572 17.390 19.000 -0.063 0.000 0.810 306 A HN 0.082 nan 8.150 nan 0.000 0.446 307 V N -0.712 119.206 119.914 0.007 0.000 2.488 307 V HA -0.153 3.966 4.120 -0.000 0.000 0.246 307 V C 2.523 178.698 176.094 0.135 0.000 1.046 307 V CA 1.576 63.905 62.300 0.048 0.000 1.053 307 V CB -0.551 31.363 31.823 0.151 0.000 0.679 307 V HN 0.351 nan 8.190 nan 0.000 0.458 308 V N 0.390 120.381 119.914 0.129 0.000 2.332 308 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 308 V C 2.624 178.860 176.094 0.237 0.000 1.055 308 V CA 2.316 64.732 62.300 0.194 0.000 1.038 308 V CB -0.612 31.198 31.823 -0.022 0.000 0.651 308 V HN 0.611 nan 8.190 nan 0.000 0.450 309 E N 0.969 121.247 120.200 0.130 0.000 2.110 309 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 309 E C 2.110 178.763 176.600 0.090 0.000 0.988 309 E CA 1.720 58.187 56.400 0.112 0.000 0.804 309 E CB -0.540 29.198 29.700 0.064 0.000 0.745 309 E HN 0.508 nan 8.360 nan 0.000 0.458 310 A N -0.411 122.424 122.820 0.025 0.000 1.933 310 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 310 A C 2.067 179.604 177.584 -0.079 0.000 1.175 310 A CA 1.307 53.305 52.037 -0.065 0.000 0.628 310 A CB -0.903 17.997 19.000 -0.166 0.000 0.814 310 A HN 0.344 nan 8.150 nan 0.000 0.444 311 F N 0.715 120.679 119.950 0.024 0.000 2.171 311 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 311 F C 2.007 177.812 175.800 0.009 0.000 1.090 311 F CA 1.705 59.679 58.000 -0.045 0.000 1.293 311 F CB -0.353 38.567 39.000 -0.135 0.000 1.013 311 F HN 0.228 nan 8.300 nan 0.000 0.486 312 D N -0.476 120.097 120.400 0.288 0.000 2.117 312 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 312 D C 2.216 178.642 176.300 0.211 0.000 0.982 312 D CA 1.083 55.252 54.000 0.281 0.000 0.828 312 D CB -0.499 40.453 40.800 0.253 0.000 0.967 312 D HN 0.327 nan 8.370 nan 0.000 0.464 313 Q N 0.123 119.996 119.800 0.120 0.000 2.170 313 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 313 Q C 2.098 178.123 176.000 0.042 0.000 0.976 313 Q CA 1.347 57.183 55.803 0.055 0.000 0.858 313 Q CB -0.054 28.694 28.738 0.017 0.000 0.907 313 Q HN 0.229 nan 8.270 nan 0.000 0.433 314 A N 0.839 123.698 122.820 0.065 0.000 1.873 314 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 314 A C 1.760 179.417 177.584 0.120 0.000 1.186 314 A CA 1.040 53.114 52.037 0.062 0.000 0.616 314 A CB -1.208 17.820 19.000 0.047 0.000 0.823 314 A HN 0.752 nan 8.150 nan 0.000 0.442 315 W N 1.064 122.345 121.300 -0.031 0.000 2.338 315 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 315 W C 1.511 178.021 176.519 -0.015 0.000 1.212 315 W CA 1.677 58.995 57.345 -0.045 0.000 1.264 315 W CB -0.302 29.140 29.460 -0.031 0.000 1.142 315 W HN 0.359 nan 8.180 nan 0.000 0.512 316 N N 0.731 119.336 118.700 -0.158 0.000 2.149 316 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 316 N C 1.798 177.133 175.510 -0.292 0.000 1.019 316 N CA 2.311 55.164 53.050 -0.327 0.000 0.857 316 N CB -0.907 37.502 38.487 -0.131 0.000 0.997 316 N HN 0.311 nan 8.380 nan 0.000 0.426 317 M N -0.149 119.347 119.600 -0.173 0.000 2.296 317 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 317 M C 1.731 177.959 176.300 -0.119 0.000 1.064 317 M CA 0.957 56.163 55.300 -0.156 0.000 1.109 317 M CB 0.073 32.623 32.600 -0.082 0.000 1.396 317 M HN 0.065 nan 8.290 nan 0.000 0.430 318 V N -4.024 115.796 119.914 -0.158 0.000 3.661 318 V HA 0.352 4.471 4.120 -0.000 0.000 0.271 318 V C 2.227 178.139 176.094 -0.304 0.000 1.315 318 V CA 0.603 62.817 62.300 -0.143 0.000 1.072 318 V CB -0.907 30.821 31.823 -0.159 0.000 0.830 318 V HN 0.241 nan 8.190 nan 0.000 0.443 319 A N 2.387 124.801 122.820 -0.676 0.000 1.927 319 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 319 A C 2.239 179.608 177.584 -0.358 0.000 1.185 319 A CA 2.529 53.930 52.037 -1.060 0.000 0.639 319 A CB -1.264 16.925 19.000 -1.351 0.000 0.820 319 A HN 0.972 nan 8.150 nan 0.000 0.451 320 H N 0.304 119.200 119.070 -0.291 0.000 2.489 320 H HA -0.050 4.506 4.556 -0.000 0.000 0.293 320 H C 0.894 176.189 175.328 -0.054 0.000 1.066 320 H CA 1.427 57.393 56.048 -0.136 0.000 1.305 320 H CB -0.343 29.352 29.762 -0.113 0.000 1.386 320 H HN 0.758 nan 8.280 nan 0.000 0.551 321 E N 0.143 119.975 120.200 -0.614 0.000 2.685 321 E HA 0.183 4.533 4.350 -0.000 0.000 0.208 321 E C -0.231 176.286 176.600 -0.137 0.000 0.996 321 E CA -0.499 55.661 56.400 -0.400 0.000 1.054 321 E CB -0.640 28.758 29.700 -0.504 0.000 1.075 321 E HN 0.209 nan 8.360 nan 0.000 0.460 322 C N 3.630 122.902 119.300 -0.047 0.000 2.642 322 C HA 0.213 4.673 4.460 -0.000 0.000 0.420 322 C C -1.625 173.414 174.990 0.082 0.000 1.349 322 C CA -1.310 57.783 59.018 0.126 0.000 1.821 322 C CB 0.003 27.948 27.740 0.342 0.000 2.637 322 C HN 0.403 nan 8.230 nan 0.000 0.605 323 P HA 0.168 nan 4.420 nan 0.000 0.274 323 P C -0.887 176.389 177.300 -0.039 0.000 1.237 323 P CA -0.149 62.933 63.100 -0.030 0.000 0.793 323 P CB 0.466 32.101 31.700 -0.108 0.000 0.977 324 N N 0.993 119.571 118.700 -0.203 0.000 2.470 324 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 324 N C 1.095 176.387 175.510 -0.363 0.000 1.136 324 N CA -0.088 52.663 53.050 -0.498 0.000 0.961 324 N CB -0.087 37.831 38.487 -0.948 0.000 1.067 324 N HN 0.498 nan 8.380 nan 0.000 0.468 325 Y N 1.592 121.775 120.300 -0.195 0.000 2.497 325 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 325 Y C 0.105 176.096 175.900 0.151 0.000 1.137 325 Y CA -0.105 58.030 58.100 0.059 0.000 1.285 325 Y CB -0.519 38.058 38.460 0.196 0.000 0.991 325 Y HN 0.313 nan 8.280 nan 0.000 0.556 326 F N -0.028 119.770 119.950 -0.252 0.000 2.538 326 F HA 0.879 5.406 4.527 -0.000 0.000 0.325 326 F C -0.168 175.601 175.800 -0.052 0.000 1.066 326 F CA -2.198 55.696 58.000 -0.177 0.000 0.946 326 F CB 1.317 40.067 39.000 -0.416 0.000 1.199 326 F HN -0.294 nan 8.300 nan 0.000 0.473 327 R N 0.000 120.600 120.500 0.166 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.184 56.100 0.140 0.000 0.921 327 R CB 0.000 30.372 30.300 0.119 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535