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_C 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 0.000 176.870 176.870 0.000 0.000 1.165 4 L CA 0.000 54.845 54.840 0.008 0.000 0.813 4 L CB 0.000 42.068 42.059 0.014 0.000 0.961 5 R N 3.934 124.434 120.500 0.000 0.000 2.679 5 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 5 R C -2.543 173.780 176.300 0.038 0.000 1.076 5 R CA -1.224 54.868 56.100 -0.012 0.000 1.160 5 R CB 0.007 30.278 30.300 -0.048 0.000 1.054 5 R HN 0.195 nan 8.270 nan 0.000 0.507 6 P HA -0.014 nan 4.420 nan 0.000 0.267 6 P C -0.657 176.704 177.300 0.101 0.000 1.200 6 P CA 0.129 63.235 63.100 0.009 0.000 0.772 6 P CB 0.577 32.182 31.700 -0.157 0.000 0.855 7 A N 2.614 125.459 122.820 0.042 0.000 2.327 7 A HA 0.462 4.782 4.320 -0.000 0.000 0.255 7 A C 0.073 177.665 177.584 0.013 0.000 1.099 7 A CA 0.259 52.322 52.037 0.042 0.000 0.801 7 A CB -0.250 18.752 19.000 0.003 0.000 1.062 7 A HN 0.512 nan 8.150 nan 0.000 0.496 8 T N 0.569 115.091 114.554 -0.052 0.000 2.812 8 T HA 0.532 4.881 4.350 -0.000 0.000 0.282 8 T C -0.682 174.010 174.700 -0.013 0.000 0.990 8 T CA -0.301 61.728 62.100 -0.117 0.000 0.960 8 T CB 1.157 69.766 68.868 -0.430 0.000 0.948 8 T HN 0.460 nan 8.240 nan 0.000 0.438 9 V N 3.792 123.697 119.914 -0.014 0.000 2.628 9 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 9 V C -0.424 175.557 176.094 -0.188 0.000 1.045 9 V CA -0.999 61.291 62.300 -0.017 0.000 0.905 9 V CB 1.984 33.694 31.823 -0.188 0.000 0.997 9 V HN 0.707 nan 8.190 nan 0.000 0.436 10 L N 3.913 124.804 121.223 -0.552 0.000 2.265 10 L HA 0.725 5.065 4.340 -0.000 0.000 0.288 10 L C 0.724 177.396 176.870 -0.331 0.000 1.058 10 L CA 0.490 54.907 54.840 -0.705 0.000 0.809 10 L CB 0.839 42.097 42.059 -1.336 0.000 1.179 10 L HN 0.772 nan 8.230 nan 0.000 0.429 11 G N 1.976 110.644 108.800 -0.220 0.000 2.403 11 G HA2 0.404 4.364 3.960 -0.000 0.000 0.259 11 G HA3 0.404 4.364 3.960 -0.000 0.000 0.259 11 G C 0.453 175.257 174.900 -0.160 0.000 1.244 11 G CA 0.305 45.316 45.100 -0.150 0.000 0.849 11 G HN 0.783 nan 8.290 nan 0.000 0.532 12 T N 0.442 114.921 114.554 -0.125 0.000 3.170 12 T HA 0.105 4.455 4.350 -0.000 0.000 0.288 12 T C 1.784 176.385 174.700 -0.165 0.000 0.992 12 T CA 0.042 62.084 62.100 -0.097 0.000 0.909 12 T CB -0.082 68.783 68.868 -0.005 0.000 1.133 12 T HN 0.438 nan 8.240 nan 0.000 0.530 13 M N 1.041 120.384 119.600 -0.429 0.000 2.267 13 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 13 M C 1.316 177.371 176.300 -0.409 0.000 1.063 13 M CA 1.724 56.535 55.300 -0.816 0.000 1.090 13 M CB -0.062 31.960 32.600 -0.964 0.000 1.392 13 M HN 0.085 nan 8.290 nan 0.000 0.422 14 E N 0.340 120.386 120.200 -0.256 0.000 2.479 14 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 14 E C 0.156 176.697 176.600 -0.098 0.000 1.049 14 E CA 0.115 56.417 56.400 -0.163 0.000 0.870 14 E CB -0.006 29.611 29.700 -0.139 0.000 0.944 14 E HN 0.616 nan 8.360 nan 0.000 0.492 15 M N 0.379 119.929 119.600 -0.082 0.000 2.364 15 M HA 0.137 4.617 4.480 -0.000 0.000 0.342 15 M C 0.971 177.257 176.300 -0.024 0.000 1.601 15 M CA 0.696 55.971 55.300 -0.041 0.000 1.156 15 M CB 0.400 32.985 32.600 -0.026 0.000 1.912 15 M HN 0.200 nan 8.290 nan 0.000 0.460 16 G N 2.463 111.250 108.800 -0.021 0.000 2.201 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.212 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.212 16 G C 0.505 175.394 174.900 -0.018 0.000 0.994 16 G CA 0.441 45.534 45.100 -0.013 0.000 0.644 16 G HN 0.657 nan 8.290 nan 0.000 0.508 17 R N -0.342 120.139 120.500 -0.031 0.000 1.792 17 R HA 0.569 4.908 4.340 -0.000 0.000 0.139 17 R C 2.213 178.496 176.300 -0.029 0.000 2.091 17 R CA 0.568 56.648 56.100 -0.032 0.000 1.697 17 R CB -0.312 29.957 30.300 -0.052 0.000 1.340 17 R HN 0.061 nan 8.270 nan 0.000 0.481 18 R N -0.396 120.082 120.500 -0.038 0.000 2.193 18 R HA 0.228 4.568 4.340 -0.000 0.000 0.213 18 R C 0.041 176.327 176.300 -0.023 0.000 1.055 18 R CA 0.842 56.926 56.100 -0.027 0.000 0.995 18 R CB 0.156 30.439 30.300 -0.029 0.000 0.893 18 R HN 0.259 nan 8.270 nan 0.000 0.459 19 M N 1.572 121.154 119.600 -0.030 0.000 2.205 19 M HA 0.128 4.608 4.480 -0.000 0.000 0.344 19 M C -0.793 175.497 176.300 -0.017 0.000 1.085 19 M CA -0.982 54.304 55.300 -0.023 0.000 1.001 19 M CB 1.721 34.303 32.600 -0.031 0.000 1.626 19 M HN 0.008 nan 8.290 nan 0.000 0.442 20 D N 2.553 122.947 120.400 -0.010 0.000 2.447 20 D HA 0.308 4.948 4.640 -0.000 0.000 0.265 20 D C 0.914 177.212 176.300 -0.004 0.000 1.250 20 D CA -0.516 53.480 54.000 -0.006 0.000 1.046 20 D CB 0.533 41.331 40.800 -0.003 0.000 1.095 20 D HN 0.578 nan 8.370 nan 0.000 0.555 21 A N -0.178 122.642 122.820 -0.001 0.000 1.972 21 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 21 A C 2.189 179.776 177.584 0.005 0.000 1.169 21 A CA 2.273 54.311 52.037 0.002 0.000 0.635 21 A CB -0.969 18.033 19.000 0.004 0.000 0.810 21 A HN 0.542 nan 8.150 nan 0.000 0.446 22 S N -0.451 115.252 115.700 0.005 0.000 2.371 22 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 22 S C 2.183 176.787 174.600 0.008 0.000 1.029 22 S CA 1.387 59.592 58.200 0.007 0.000 0.978 22 S CB -0.461 62.743 63.200 0.006 0.000 0.833 22 S HN 0.801 nan 8.310 nan 0.000 0.466 23 A N 0.881 123.704 122.820 0.004 0.000 1.933 23 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 23 A C 2.399 179.985 177.584 0.004 0.000 1.175 23 A CA 1.985 54.024 52.037 0.004 0.000 0.628 23 A CB -1.059 17.940 19.000 -0.001 0.000 0.814 23 A HN 0.582 nan 8.150 nan 0.000 0.444 24 S N 0.068 115.768 115.700 0.000 0.000 2.356 24 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 24 S C 2.345 176.951 174.600 0.011 0.000 1.032 24 S CA 1.181 59.380 58.200 -0.002 0.000 1.005 24 S CB -0.533 62.665 63.200 -0.005 0.000 0.867 24 S HN 0.805 nan 8.310 nan 0.000 0.449 25 A N 1.675 124.505 122.820 0.016 0.000 1.908 25 A HA 0.044 4.363 4.320 -0.000 0.000 0.218 25 A C 2.353 179.957 177.584 0.033 0.000 1.181 25 A CA 1.808 53.860 52.037 0.025 0.000 0.627 25 A CB -1.097 17.916 19.000 0.021 0.000 0.818 25 A HN 0.527 nan 8.150 nan 0.000 0.445 26 A N -0.817 122.019 122.820 0.028 0.000 1.930 26 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 26 A C 2.432 180.044 177.584 0.047 0.000 1.175 26 A CA 1.973 54.030 52.037 0.033 0.000 0.627 26 A CB -0.720 18.294 19.000 0.024 0.000 0.815 26 A HN 0.448 nan 8.150 nan 0.000 0.443 27 S N -0.503 115.222 115.700 0.042 0.000 2.355 27 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 27 S C 1.906 176.566 174.600 0.100 0.000 1.031 27 S CA 1.363 59.595 58.200 0.053 0.000 0.993 27 S CB -0.405 62.804 63.200 0.014 0.000 0.859 27 S HN 0.335 nan 8.310 nan 0.000 0.453 28 V N 1.848 121.813 119.914 0.085 0.000 2.343 28 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 28 V C 2.502 178.710 176.094 0.191 0.000 1.051 28 V CA 1.615 64.003 62.300 0.146 0.000 1.036 28 V CB -0.577 31.302 31.823 0.093 0.000 0.654 28 V HN 0.346 nan 8.190 nan 0.000 0.451 29 R N -0.228 120.342 120.500 0.116 0.000 2.083 29 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 29 R C 2.394 178.749 176.300 0.092 0.000 1.137 29 R CA 1.686 57.839 56.100 0.088 0.000 0.951 29 R CB -0.542 29.791 30.300 0.056 0.000 0.851 29 R HN 0.548 nan 8.270 nan 0.000 0.434 30 A N 0.230 123.114 122.820 0.107 0.000 1.930 30 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 30 A C 1.907 179.581 177.584 0.149 0.000 1.175 30 A CA 1.034 53.132 52.037 0.100 0.000 0.627 30 A CB -0.587 18.470 19.000 0.095 0.000 0.815 30 A HN 0.413 nan 8.150 nan 0.000 0.443 31 F N 0.671 120.656 119.950 0.058 0.000 2.102 31 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 31 F C 1.850 177.714 175.800 0.107 0.000 1.105 31 F CA 1.700 59.768 58.000 0.113 0.000 1.239 31 F CB -0.284 38.771 39.000 0.091 0.000 0.991 31 F HN 0.127 nan 8.300 nan 0.000 0.474 32 L N -0.033 121.198 121.223 0.014 0.000 2.156 32 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 32 L C 2.514 179.294 176.870 -0.149 0.000 1.095 32 L CA 1.236 56.005 54.840 -0.119 0.000 0.770 32 L CB -0.850 41.231 42.059 0.036 0.000 0.914 32 L HN 0.186 nan 8.230 nan 0.000 0.439 33 E N 0.828 120.978 120.200 -0.083 0.000 2.160 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 33 E C 1.932 178.435 176.600 -0.161 0.000 0.991 33 E CA 0.924 57.269 56.400 -0.090 0.000 0.810 33 E CB 0.157 29.832 29.700 -0.040 0.000 0.742 33 E HN 0.288 nan 8.360 nan 0.000 0.466 34 R N -0.783 119.576 120.500 -0.235 0.000 2.339 34 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 34 R C 1.523 177.464 176.300 -0.599 0.000 1.018 34 R CA 0.796 56.672 56.100 -0.374 0.000 1.036 34 R CB -0.470 29.597 30.300 -0.389 0.000 0.899 34 R HN 0.358 nan 8.270 nan 0.000 0.473 35 G N 0.501 109.001 108.800 -0.500 0.000 2.176 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 35 G C 0.042 174.677 174.900 -0.443 0.000 0.986 35 G CA -0.092 44.763 45.100 -0.409 0.000 0.643 35 G HN 0.365 nan 8.290 nan 0.000 0.522 36 H N 0.329 119.140 119.070 -0.431 0.000 2.544 36 H HA 0.664 5.220 4.556 -0.000 0.000 0.365 36 H C 1.431 176.502 175.328 -0.428 0.000 1.268 36 H CA 0.384 56.099 56.048 -0.555 0.000 1.400 36 H CB 1.607 30.631 29.762 -1.229 0.000 1.538 36 H HN 0.497 nan 8.280 nan 0.000 0.597 37 S N -1.311 114.386 115.700 -0.005 0.000 2.661 37 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 37 S C 0.155 174.934 174.600 0.297 0.000 1.075 37 S CA -0.478 57.804 58.200 0.137 0.000 1.251 37 S CB 0.912 64.159 63.200 0.078 0.000 1.167 37 S HN 0.505 nan 8.310 nan 0.000 0.648 38 E N 1.576 122.008 120.200 0.386 0.000 2.175 38 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 38 E C -1.275 175.454 176.600 0.216 0.000 0.969 38 E CA -0.499 56.069 56.400 0.280 0.000 0.796 38 E CB 1.751 31.566 29.700 0.190 0.000 1.104 38 E HN 0.375 nan 8.360 nan 0.000 0.395 39 L N 2.155 123.451 121.223 0.122 0.000 2.346 39 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 39 L C -0.554 176.347 176.870 0.053 0.000 1.006 39 L CA -0.883 53.960 54.840 0.005 0.000 0.817 39 L CB 1.786 43.854 42.059 0.015 0.000 1.272 39 L HN 0.446 nan 8.230 nan 0.000 0.421 40 D N 0.865 121.274 120.400 0.014 0.000 2.425 40 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 40 D C -0.630 175.725 176.300 0.091 0.000 1.080 40 D CA 0.012 54.051 54.000 0.065 0.000 0.836 40 D CB 1.812 42.640 40.800 0.046 0.000 1.125 40 D HN 0.489 nan 8.370 nan 0.000 0.525 41 T N 1.576 116.186 114.554 0.093 0.000 2.693 41 T HA 0.913 5.263 4.350 -0.000 0.000 0.278 41 T C -1.659 172.934 174.700 -0.178 0.000 0.994 41 T CA -0.367 61.807 62.100 0.123 0.000 1.033 41 T CB 1.164 70.094 68.868 0.103 0.000 1.342 41 T HN 0.494 nan 8.240 nan 0.000 0.538 42 A N 0.031 122.589 122.820 -0.438 0.000 2.594 42 A HA 0.586 4.906 4.320 -0.000 0.000 0.296 42 A C 0.033 177.456 177.584 -0.269 0.000 1.061 42 A CA -0.567 51.109 52.037 -0.601 0.000 0.689 42 A CB 0.365 18.526 19.000 -1.399 0.000 1.280 42 A HN 0.868 nan 8.150 nan 0.000 0.406 43 F N 1.915 121.763 119.950 -0.170 0.000 2.147 43 F HA -0.237 4.289 4.527 -0.000 0.000 0.301 43 F C 1.978 177.767 175.800 -0.018 0.000 1.084 43 F CA 2.796 60.769 58.000 -0.044 0.000 1.268 43 F CB 0.139 39.143 39.000 0.008 0.000 1.009 43 F HN 0.582 nan 8.300 nan 0.000 0.486 44 M N -0.191 119.476 119.600 0.112 0.000 2.175 44 M HA -0.146 4.333 4.480 -0.000 0.000 0.264 44 M C -0.159 176.226 176.300 0.141 0.000 1.063 44 M CA 1.011 56.423 55.300 0.187 0.000 1.119 44 M CB -0.742 32.087 32.600 0.383 0.000 1.377 44 M HN -0.006 nan 8.290 nan 0.000 0.415 45 Y N 0.977 121.310 120.300 0.056 0.000 2.650 45 Y HA 0.059 4.609 4.550 -0.000 0.000 0.331 45 Y C 1.467 177.345 175.900 -0.037 0.000 1.165 45 Y CA -0.726 57.371 58.100 -0.005 0.000 1.473 45 Y CB -0.940 37.501 38.460 -0.031 0.000 1.224 45 Y HN 0.327 nan 8.280 nan 0.000 0.533 46 C N 2.676 122.053 119.300 0.130 0.000 4.167 46 C HA -0.253 4.207 4.460 -0.000 0.000 0.302 46 C C 0.826 175.823 174.990 0.011 0.000 1.384 46 C CA 0.554 59.602 59.018 0.049 0.000 2.041 46 C CB -2.734 25.021 27.740 0.025 0.000 1.303 46 C HN 1.071 nan 8.230 nan 0.000 0.718 47 D N -0.858 119.543 120.400 0.002 0.000 2.811 47 D HA -0.061 4.579 4.640 -0.000 0.000 0.231 47 D C 1.164 177.389 176.300 -0.125 0.000 1.157 47 D CA 2.666 56.631 54.000 -0.058 0.000 0.716 47 D CB -1.101 39.684 40.800 -0.025 0.000 1.077 47 D HN 2.160 nan 8.370 nan 0.000 0.428 48 G N -1.479 107.235 108.800 -0.144 0.000 2.176 48 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.232 48 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.232 48 G C 0.897 175.754 174.900 -0.071 0.000 0.986 48 G CA 0.545 45.543 45.100 -0.170 0.000 0.643 48 G HN 0.423 nan 8.290 nan 0.000 0.522 49 Q N 0.593 120.373 119.800 -0.033 0.000 2.245 49 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 49 Q C 2.610 178.613 176.000 0.005 0.000 0.955 49 Q CA 1.467 57.262 55.803 -0.013 0.000 0.870 49 Q CB -0.203 28.529 28.738 -0.009 0.000 0.945 49 Q HN 0.615 nan 8.270 nan 0.000 0.461 50 S N 0.993 116.710 115.700 0.029 0.000 2.356 50 S HA -0.177 4.292 4.470 -0.000 0.000 0.223 50 S C 1.702 176.325 174.600 0.039 0.000 1.032 50 S CA 1.344 59.574 58.200 0.050 0.000 1.005 50 S CB 0.080 63.360 63.200 0.133 0.000 0.867 50 S HN 0.368 nan 8.310 nan 0.000 0.449 51 E N 0.593 120.810 120.200 0.028 0.000 2.077 51 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 51 E C 2.111 178.719 176.600 0.013 0.000 0.989 51 E CA 1.372 57.784 56.400 0.020 0.000 0.800 51 E CB -0.268 29.436 29.700 0.007 0.000 0.746 51 E HN 0.646 nan 8.360 nan 0.000 0.452 52 N N 0.302 119.003 118.700 0.001 0.000 2.120 52 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 52 N C 1.898 177.413 175.510 0.007 0.000 1.024 52 N CA 0.712 53.762 53.050 0.001 0.000 0.852 52 N CB 0.010 38.492 38.487 -0.009 0.000 1.003 52 N HN 0.060 nan 8.380 nan 0.000 0.424 53 I N 0.932 121.507 120.570 0.008 0.000 2.179 53 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 53 I C 1.893 178.019 176.117 0.015 0.000 1.088 53 I CA 1.075 62.381 61.300 0.009 0.000 1.357 53 I CB -0.210 37.794 38.000 0.006 0.000 1.051 53 I HN 0.176 nan 8.210 nan 0.000 0.409 54 L N 0.210 121.444 121.223 0.019 0.000 2.083 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 54 L C 2.622 179.508 176.870 0.028 0.000 1.083 54 L CA 1.453 56.308 54.840 0.026 0.000 0.752 54 L CB -1.077 41.002 42.059 0.032 0.000 0.899 54 L HN 0.325 nan 8.230 nan 0.000 0.433 55 G N -0.491 108.323 108.800 0.024 0.000 2.448 55 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 55 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 55 G C 1.465 176.377 174.900 0.020 0.000 1.127 55 G CA 0.661 45.775 45.100 0.023 0.000 0.766 55 G HN 0.498 nan 8.290 nan 0.000 0.552 56 G N 0.083 108.893 108.800 0.017 0.000 2.985 56 G HA2 0.166 4.126 3.960 -0.000 0.000 0.209 56 G HA3 0.166 4.126 3.960 -0.000 0.000 0.209 56 G C 1.386 176.296 174.900 0.018 0.000 1.165 56 G CA -0.258 44.851 45.100 0.015 0.000 0.776 56 G HN 0.404 nan 8.290 nan 0.000 0.541 57 L N 0.276 121.512 121.223 0.022 0.000 2.599 57 L HA 0.187 4.526 4.340 -0.000 0.000 0.230 57 L C 1.895 178.781 176.870 0.026 0.000 1.141 57 L CA 0.491 55.346 54.840 0.025 0.000 0.877 57 L CB -0.097 41.981 42.059 0.032 0.000 1.009 57 L HN 0.331 nan 8.230 nan 0.000 0.447 58 G N 0.543 109.358 108.800 0.024 0.000 2.198 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 58 G C 0.593 175.509 174.900 0.027 0.000 1.042 58 G CA 0.127 45.240 45.100 0.023 0.000 0.791 58 G HN 0.361 nan 8.290 nan 0.000 0.502 59 L N -0.051 121.192 121.223 0.033 0.000 2.592 59 L HA 0.343 4.683 4.340 -0.000 0.000 0.227 59 L C 2.107 178.999 176.870 0.036 0.000 1.127 59 L CA 0.493 55.357 54.840 0.039 0.000 0.884 59 L CB -0.038 42.051 42.059 0.051 0.000 1.065 59 L HN 0.929 nan 8.230 nan 0.000 0.457 60 G N 1.601 110.419 108.800 0.030 0.000 2.338 60 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.296 60 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.296 60 G C 0.197 175.116 174.900 0.031 0.000 1.040 60 G CA -0.116 45.000 45.100 0.027 0.000 1.004 60 G HN 0.249 nan 8.290 nan 0.000 0.509 61 L N -0.669 120.575 121.223 0.036 0.000 2.514 61 L HA 0.364 4.704 4.340 -0.000 0.000 0.280 61 L C 1.911 178.804 176.870 0.038 0.000 1.223 61 L CA 1.145 56.012 54.840 0.044 0.000 0.864 61 L CB 0.447 42.535 42.059 0.048 0.000 1.118 61 L HN 1.074 nan 8.230 nan 0.000 0.494 62 G N 1.813 110.639 108.800 0.043 0.000 2.175 62 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 62 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 62 G C 0.466 175.380 174.900 0.023 0.000 0.979 62 G CA 0.552 45.674 45.100 0.036 0.000 0.663 62 G HN 0.793 nan 8.290 nan 0.000 0.533 63 S N 0.430 116.144 115.700 0.023 0.000 3.334 63 S HA 0.586 5.055 4.470 -0.000 0.000 0.188 63 S C 1.058 175.669 174.600 0.017 0.000 1.404 63 S CA 0.509 58.718 58.200 0.015 0.000 1.040 63 S CB 0.437 63.645 63.200 0.013 0.000 1.352 63 S HN 1.779 nan 8.310 nan 0.000 0.501 64 G N 1.662 110.473 108.800 0.018 0.000 2.228 64 G HA2 0.175 4.134 3.960 -0.000 0.000 0.242 64 G HA3 0.175 4.134 3.960 -0.000 0.000 0.242 64 G C 0.318 175.227 174.900 0.015 0.000 0.987 64 G CA 0.765 45.876 45.100 0.019 0.000 0.893 64 G HN 1.123 nan 8.290 nan 0.000 0.418 65 D N -1.451 118.959 120.400 0.017 0.000 3.149 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.210 65 D C -0.309 176.003 176.300 0.019 0.000 1.041 65 D CA 0.852 54.861 54.000 0.015 0.000 0.929 65 D CB -1.425 39.382 40.800 0.011 0.000 1.064 65 D HN 0.799 nan 8.370 nan 0.000 0.448 66 C N 0.854 120.168 119.300 0.025 0.000 2.642 66 C HA 0.703 5.163 4.460 -0.000 0.000 0.344 66 C C 1.786 176.799 174.990 0.038 0.000 1.110 66 C CA 0.496 59.533 59.018 0.031 0.000 1.298 66 C CB 0.643 28.404 27.740 0.035 0.000 1.827 66 C HN 0.431 nan 8.230 nan 0.000 0.467 67 T N 1.792 116.369 114.554 0.038 0.000 2.937 67 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 67 T C 0.626 175.362 174.700 0.059 0.000 1.051 67 T CA 0.574 62.698 62.100 0.040 0.000 1.141 67 T CB -0.288 68.597 68.868 0.028 0.000 0.879 67 T HN 0.532 nan 8.240 nan 0.000 0.459 68 V N 3.108 123.064 119.914 0.070 0.000 2.530 68 V HA 0.319 4.438 4.120 -0.000 0.000 0.282 68 V C 0.067 176.222 176.094 0.101 0.000 1.048 68 V CA -0.640 61.720 62.300 0.100 0.000 0.997 68 V CB 0.804 32.690 31.823 0.106 0.000 0.987 68 V HN 0.347 nan 8.190 nan 0.000 0.477 69 K N 4.414 124.888 120.400 0.124 0.000 2.164 69 K HA 0.616 4.936 4.320 -0.000 0.000 0.258 69 K C -0.852 175.825 176.600 0.128 0.000 0.951 69 K CA -0.808 55.551 56.287 0.121 0.000 0.844 69 K CB 2.733 35.313 32.500 0.133 0.000 1.099 69 K HN 0.496 nan 8.250 nan 0.000 0.435 70 I N 1.185 121.824 120.570 0.115 0.000 2.433 70 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 70 I C -1.170 175.022 176.117 0.126 0.000 1.001 70 I CA -0.625 60.742 61.300 0.112 0.000 1.119 70 I CB 1.669 39.724 38.000 0.090 0.000 1.289 70 I HN 0.722 nan 8.210 nan 0.000 0.438 71 A N 4.837 127.744 122.820 0.145 0.000 2.342 71 A HA 0.849 5.168 4.320 -0.000 0.000 0.323 71 A C -0.365 177.310 177.584 0.151 0.000 1.125 71 A CA -0.383 51.760 52.037 0.177 0.000 0.785 71 A CB 1.343 20.521 19.000 0.297 0.000 1.221 71 A HN 0.711 nan 8.150 nan 0.000 0.463 72 T N 0.623 115.276 114.554 0.165 0.000 2.742 72 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 72 T C -1.336 173.428 174.700 0.105 0.000 1.025 72 T CA -0.585 61.582 62.100 0.112 0.000 1.020 72 T CB 1.051 69.994 68.868 0.125 0.000 1.317 72 T HN 0.674 nan 8.240 nan 0.000 0.538 73 K N 0.486 120.873 120.400 -0.022 0.000 2.523 73 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 73 K C -1.451 175.094 176.600 -0.092 0.000 0.932 73 K CA -0.999 55.154 56.287 -0.225 0.000 0.812 73 K CB 2.213 34.412 32.500 -0.502 0.000 1.326 73 K HN 0.634 nan 8.250 nan 0.000 0.433 74 A N 1.992 124.654 122.820 -0.263 0.000 2.312 74 A HA 0.581 4.901 4.320 -0.000 0.000 0.326 74 A C -0.679 176.735 177.584 -0.283 0.000 1.172 74 A CA -0.638 51.282 52.037 -0.196 0.000 0.821 74 A CB 0.250 19.190 19.000 -0.100 0.000 1.166 74 A HN 0.902 nan 8.150 nan 0.000 0.493 75 N N 1.293 119.781 118.700 -0.354 0.000 2.312 75 N HA 0.665 5.404 4.740 -0.000 0.000 0.296 75 N C -2.565 172.606 175.510 -0.566 0.000 1.193 75 N CA -1.743 50.903 53.050 -0.673 0.000 0.773 75 N CB 2.075 39.898 38.487 -1.107 0.000 1.435 75 N HN 0.154 nan 8.380 nan 0.000 0.484 76 P HA 0.088 nan 4.420 nan 0.000 0.249 76 P C -0.496 176.697 177.300 -0.179 0.000 1.229 76 P CA 0.236 63.109 63.100 -0.379 0.000 0.788 76 P CB 0.140 31.634 31.700 -0.344 0.000 1.072 77 W N 1.158 122.436 121.300 -0.036 0.000 2.129 77 W HA 0.173 4.833 4.660 -0.000 0.000 0.349 77 W C 1.030 177.553 176.519 0.007 0.000 1.279 77 W CA -0.295 57.040 57.345 -0.016 0.000 1.306 77 W CB -0.649 28.813 29.460 0.003 0.000 1.140 77 W HN 0.114 nan 8.180 nan 0.000 0.613 78 E N -0.176 120.181 120.200 0.263 0.000 2.297 78 E HA -0.199 4.150 4.350 -0.000 0.000 0.228 78 E C 0.963 177.626 176.600 0.106 0.000 1.213 78 E CA 0.627 57.115 56.400 0.147 0.000 0.712 78 E CB -1.353 28.440 29.700 0.155 0.000 1.202 78 E HN 0.913 nan 8.360 nan 0.000 0.376 79 G N -0.300 108.551 108.800 0.085 0.000 2.184 79 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.264 79 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.264 79 G C 0.845 175.762 174.900 0.029 0.000 0.975 79 G CA 0.883 46.013 45.100 0.049 0.000 0.642 79 G HN 0.399 nan 8.290 nan 0.000 0.536 80 K N 0.513 120.929 120.400 0.026 0.000 2.116 80 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 80 K C 1.606 178.170 176.600 -0.060 0.000 1.052 80 K CA 1.026 57.300 56.287 -0.021 0.000 0.952 80 K CB -0.156 32.316 32.500 -0.048 0.000 0.729 80 K HN 1.602 nan 8.250 nan 0.000 0.446 81 S N -0.418 115.238 115.700 -0.073 0.000 3.799 81 S HA -0.213 4.257 4.470 -0.000 0.000 0.726 81 S C 0.077 174.597 174.600 -0.134 0.000 1.480 81 S CA 0.113 58.256 58.200 -0.095 0.000 1.488 81 S CB -0.930 62.235 63.200 -0.058 0.000 0.408 81 S HN 0.234 nan 8.310 nan 0.000 0.868 82 L N 0.474 121.619 121.223 -0.130 0.000 2.984 82 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 82 L C 0.873 177.690 176.870 -0.088 0.000 1.268 82 L CA -0.684 54.081 54.840 -0.126 0.000 1.054 82 L CB -0.123 41.853 42.059 -0.138 0.000 1.393 82 L HN 0.441 nan 8.230 nan 0.000 0.532 83 K N 0.919 121.276 120.400 -0.072 0.000 2.380 83 K HA 0.054 4.373 4.320 -0.000 0.000 0.267 83 K C -1.388 175.178 176.600 -0.057 0.000 0.990 83 K CA -1.205 55.049 56.287 -0.055 0.000 0.946 83 K CB 0.579 33.053 32.500 -0.042 0.000 0.937 83 K HN -0.201 nan 8.250 nan 0.000 0.491 84 P HA -0.202 nan 4.420 nan 0.000 0.216 84 P C 0.485 177.757 177.300 -0.045 0.000 1.157 84 P CA 1.487 64.558 63.100 -0.049 0.000 0.880 84 P CB 0.243 31.916 31.700 -0.045 0.000 0.791 85 D N -1.596 118.780 120.400 -0.041 0.000 2.178 85 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 85 D C 2.135 178.403 176.300 -0.054 0.000 0.974 85 D CA 1.140 55.116 54.000 -0.041 0.000 0.841 85 D CB -0.792 39.990 40.800 -0.030 0.000 0.953 85 D HN 0.082 nan 8.370 nan 0.000 0.478 86 S N -0.210 115.451 115.700 -0.066 0.000 2.345 86 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 86 S C 1.972 176.496 174.600 -0.125 0.000 1.031 86 S CA 0.457 58.598 58.200 -0.098 0.000 0.996 86 S CB -0.089 63.049 63.200 -0.103 0.000 0.882 86 S HN 0.055 nan 8.310 nan 0.000 0.445 87 I N 2.365 122.883 120.570 -0.087 0.000 2.151 87 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 87 I C 2.635 178.725 176.117 -0.046 0.000 1.080 87 I CA 1.690 62.971 61.300 -0.031 0.000 1.339 87 I CB -1.562 36.456 38.000 0.029 0.000 1.039 87 I HN 0.452 nan 8.210 nan 0.000 0.409 88 R N 0.818 121.281 120.500 -0.063 0.000 2.083 88 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 88 R C 2.584 178.835 176.300 -0.083 0.000 1.137 88 R CA 2.188 58.241 56.100 -0.079 0.000 0.951 88 R CB -0.347 29.918 30.300 -0.059 0.000 0.851 88 R HN 0.280 nan 8.270 nan 0.000 0.434 89 S N -0.089 115.564 115.700 -0.078 0.000 2.368 89 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 89 S C 1.946 176.500 174.600 -0.076 0.000 1.030 89 S CA 1.413 59.577 58.200 -0.059 0.000 0.999 89 S CB -0.119 63.050 63.200 -0.051 0.000 0.844 89 S HN 0.543 nan 8.310 nan 0.000 0.459 90 Q N -0.075 119.592 119.800 -0.223 0.000 2.050 90 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 90 Q C 2.234 178.201 176.000 -0.056 0.000 0.980 90 Q CA 1.627 57.179 55.803 -0.418 0.000 0.840 90 Q CB -0.347 27.932 28.738 -0.765 0.000 0.898 90 Q HN 0.503 nan 8.270 nan 0.000 0.424 91 L N 1.187 122.356 121.223 -0.090 0.000 2.056 91 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 91 L C 1.779 178.605 176.870 -0.073 0.000 1.078 91 L CA 1.843 56.591 54.840 -0.153 0.000 0.749 91 L CB -0.405 41.337 42.059 -0.527 0.000 0.901 91 L HN 0.131 nan 8.230 nan 0.000 0.433 92 E N -1.032 119.132 120.200 -0.060 0.000 2.085 92 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 92 E C 1.917 178.537 176.600 0.034 0.000 0.994 92 E CA 1.866 58.253 56.400 -0.021 0.000 0.801 92 E CB -0.185 29.500 29.700 -0.024 0.000 0.743 92 E HN 0.552 nan 8.360 nan 0.000 0.453 93 T N 0.284 114.893 114.554 0.092 0.000 2.708 93 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 93 T C 2.109 176.894 174.700 0.141 0.000 1.037 93 T CA 1.367 63.559 62.100 0.154 0.000 1.146 93 T CB -0.226 68.841 68.868 0.332 0.000 0.865 93 T HN 0.054 nan 8.240 nan 0.000 0.435 94 S N 1.413 117.224 115.700 0.184 0.000 2.359 94 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 94 S C 2.067 176.708 174.600 0.069 0.000 1.035 94 S CA 0.952 59.236 58.200 0.139 0.000 1.018 94 S CB -0.559 62.745 63.200 0.173 0.000 0.876 94 S HN 0.368 nan 8.310 nan 0.000 0.448 95 L N 1.188 122.437 121.223 0.043 0.000 2.042 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 95 L C 2.684 179.567 176.870 0.022 0.000 1.076 95 L CA 1.324 56.177 54.840 0.022 0.000 0.749 95 L CB -0.542 41.516 42.059 -0.002 0.000 0.893 95 L HN 0.271 nan 8.230 nan 0.000 0.432 96 K N 0.506 120.922 120.400 0.025 0.000 2.002 96 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 96 K C 2.312 178.924 176.600 0.020 0.000 1.048 96 K CA 1.619 57.919 56.287 0.021 0.000 0.930 96 K CB -0.017 32.498 32.500 0.025 0.000 0.714 96 K HN 0.271 nan 8.250 nan 0.000 0.438 97 R N 0.350 120.865 120.500 0.024 0.000 2.092 97 R HA -0.036 4.303 4.340 -0.000 0.000 0.231 97 R C 2.258 178.569 176.300 0.018 0.000 1.119 97 R CA 0.926 57.035 56.100 0.014 0.000 0.970 97 R CB -0.198 30.104 30.300 0.004 0.000 0.864 97 R HN 0.182 nan 8.270 nan 0.000 0.440 98 L N 0.983 122.223 121.223 0.027 0.000 2.552 98 L HA -0.024 4.316 4.340 -0.000 0.000 0.227 98 L C 0.217 177.103 176.870 0.026 0.000 1.146 98 L CA 0.355 55.213 54.840 0.030 0.000 0.858 98 L CB -0.314 41.769 42.059 0.041 0.000 0.969 98 L HN 0.271 nan 8.230 nan 0.000 0.451 99 Q N -0.265 119.547 119.800 0.021 0.000 2.451 99 Q HA -0.239 4.101 4.340 -0.000 0.000 0.305 99 Q C -0.291 175.720 176.000 0.017 0.000 1.345 99 Q CA 0.672 56.485 55.803 0.017 0.000 0.854 99 Q CB -2.069 26.678 28.738 0.015 0.000 1.162 99 Q HN 0.657 nan 8.270 nan 0.000 0.440 100 C N -2.830 116.481 119.300 0.017 0.000 2.994 100 C HA 0.693 5.153 4.460 -0.000 0.000 0.305 100 C C -1.756 173.239 174.990 0.008 0.000 1.251 100 C CA -1.395 57.633 59.018 0.017 0.000 1.478 100 C CB 1.958 29.714 27.740 0.027 0.000 1.922 100 C HN 0.215 nan 8.230 nan 0.000 0.472 101 P HA 0.109 nan 4.420 nan 0.000 0.235 101 P C -0.120 177.171 177.300 -0.014 0.000 1.177 101 P CA 0.806 63.899 63.100 -0.010 0.000 0.785 101 P CB 0.116 31.807 31.700 -0.015 0.000 0.885 102 R N -1.434 119.068 120.500 0.003 0.000 2.687 102 R HA 0.489 4.829 4.340 -0.000 0.000 0.265 102 R C -1.200 175.129 176.300 0.048 0.000 1.048 102 R CA -0.992 55.117 56.100 0.015 0.000 0.884 102 R CB 0.733 31.034 30.300 0.001 0.000 1.258 102 R HN -0.190 nan 8.270 nan 0.000 0.469 103 V N -0.884 119.080 119.914 0.083 0.000 2.716 103 V HA 0.410 4.529 4.120 -0.000 0.000 0.304 103 V C 0.207 176.384 176.094 0.139 0.000 1.053 103 V CA -0.460 61.904 62.300 0.107 0.000 0.984 103 V CB 1.828 33.720 31.823 0.114 0.000 1.021 103 V HN 0.900 nan 8.190 nan 0.000 0.467 104 D N 1.001 121.473 120.400 0.120 0.000 2.234 104 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 104 D C 0.076 176.446 176.300 0.117 0.000 0.962 104 D CA 1.264 55.336 54.000 0.119 0.000 0.855 104 D CB 0.712 41.575 40.800 0.105 0.000 0.951 104 D HN 0.408 nan 8.370 nan 0.000 0.500 105 L N 0.053 121.327 121.223 0.085 0.000 2.493 105 L HA 0.403 4.743 4.340 -0.000 0.000 0.265 105 L C -2.014 174.822 176.870 -0.056 0.000 0.954 105 L CA -0.893 53.917 54.840 -0.051 0.000 0.844 105 L CB 2.241 44.217 42.059 -0.140 0.000 1.302 105 L HN -0.269 nan 8.230 nan 0.000 0.405 106 F N 5.079 124.751 119.950 -0.464 0.000 2.499 106 F HA 0.620 5.147 4.527 -0.000 0.000 0.333 106 F C -1.533 173.925 175.800 -0.569 0.000 1.138 106 F CA -0.668 57.015 58.000 -0.528 0.000 0.945 106 F CB 1.026 39.461 39.000 -0.942 0.000 1.181 106 F HN 0.431 nan 8.300 nan 0.000 0.435 107 Y N 5.217 125.027 120.300 -0.816 0.000 2.387 107 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 107 Y C -0.128 175.196 175.900 -0.961 0.000 1.133 107 Y CA -1.059 56.586 58.100 -0.759 0.000 1.152 107 Y CB 1.394 39.551 38.460 -0.505 0.000 1.215 107 Y HN 0.338 nan 8.280 nan 0.000 0.466 108 L N 3.240 124.171 121.223 -0.488 0.000 2.385 108 L HA 0.124 4.464 4.340 -0.000 0.000 0.281 108 L C 1.164 177.971 176.870 -0.105 0.000 1.106 108 L CA 0.119 54.778 54.840 -0.302 0.000 0.856 108 L CB 0.267 42.214 42.059 -0.187 0.000 1.186 108 L HN 0.879 nan 8.230 nan 0.000 0.453 109 H N 3.171 122.057 119.070 -0.306 0.000 2.395 109 H HA 0.178 4.733 4.556 -0.000 0.000 0.299 109 H C 0.551 175.742 175.328 -0.229 0.000 1.070 109 H CA 0.693 56.553 56.048 -0.313 0.000 1.356 109 H CB 0.538 30.033 29.762 -0.446 0.000 1.401 109 H HN 0.749 nan 8.280 nan 0.000 0.524 110 A N -0.155 122.565 122.820 -0.165 0.000 2.605 110 A HA 0.402 4.722 4.320 -0.000 0.000 0.294 110 A C -2.778 174.537 177.584 -0.448 0.000 1.062 110 A CA -1.430 50.465 52.037 -0.237 0.000 0.682 110 A CB 0.962 19.901 19.000 -0.101 0.000 1.278 110 A HN -0.007 nan 8.150 nan 0.000 0.410 111 P HA 0.211 nan 4.420 nan 0.000 0.266 111 P C -1.029 175.906 177.300 -0.609 0.000 1.195 111 P CA 0.380 62.931 63.100 -0.915 0.000 0.768 111 P CB 0.489 31.446 31.700 -1.237 0.000 0.838 112 D N 1.410 121.542 120.400 -0.447 0.000 2.467 112 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 112 D C 0.724 176.868 176.300 -0.261 0.000 1.103 112 D CA -0.238 53.584 54.000 -0.295 0.000 0.886 112 D CB -0.016 40.678 40.800 -0.177 0.000 1.025 112 D HN 0.339 nan 8.370 nan 0.000 0.514 113 H N 1.378 120.426 119.070 -0.036 0.000 2.559 113 H HA 0.025 4.581 4.556 -0.000 0.000 0.273 113 H C 1.144 176.479 175.328 0.012 0.000 1.000 113 H CA 0.403 56.448 56.048 -0.004 0.000 1.195 113 H CB 0.441 30.208 29.762 0.008 0.000 1.368 113 H HN 0.248 nan 8.280 nan 0.000 0.592 114 S N -0.223 115.517 115.700 0.068 0.000 2.524 114 S HA 0.033 4.503 4.470 -0.000 0.000 0.216 114 S C 0.736 175.352 174.600 0.027 0.000 0.987 114 S CA 0.177 58.407 58.200 0.049 0.000 0.909 114 S CB 0.500 63.719 63.200 0.031 0.000 0.781 114 S HN 0.195 nan 8.310 nan 0.000 0.521 115 T N 3.989 118.548 114.554 0.008 0.000 2.809 115 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 115 T C -2.869 171.840 174.700 0.014 0.000 0.992 115 T CA -1.483 60.617 62.100 0.000 0.000 0.957 115 T CB 1.620 70.470 68.868 -0.029 0.000 0.942 115 T HN -0.109 nan 8.240 nan 0.000 0.439 116 P HA 0.051 nan 4.420 nan 0.000 0.262 116 P C 1.082 178.401 177.300 0.031 0.000 1.182 116 P CA -0.102 63.026 63.100 0.046 0.000 0.761 116 P CB 0.614 32.346 31.700 0.053 0.000 0.795 117 V N 3.159 123.103 119.914 0.049 0.000 2.490 117 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 117 V C 1.647 177.745 176.094 0.007 0.000 1.061 117 V CA 2.054 64.373 62.300 0.030 0.000 1.064 117 V CB -0.805 31.055 31.823 0.062 0.000 0.670 117 V HN 0.552 nan 8.190 nan 0.000 0.461 118 E N -0.011 120.226 120.200 0.061 0.000 2.110 118 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 118 E C 2.056 178.609 176.600 -0.078 0.000 0.988 118 E CA 1.544 58.004 56.400 0.100 0.000 0.804 118 E CB -0.288 29.557 29.700 0.242 0.000 0.745 118 E HN 0.697 nan 8.360 nan 0.000 0.458 119 E N 0.232 120.408 120.200 -0.039 0.000 2.038 119 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 119 E C 2.069 178.583 176.600 -0.143 0.000 1.000 119 E CA 1.736 58.093 56.400 -0.073 0.000 0.803 119 E CB -0.259 29.423 29.700 -0.030 0.000 0.750 119 E HN 0.236 nan 8.360 nan 0.000 0.448 120 T N 1.741 116.219 114.554 -0.126 0.000 2.708 120 T HA -0.124 4.225 4.350 -0.000 0.000 0.266 120 T C 2.020 176.591 174.700 -0.215 0.000 1.037 120 T CA 0.897 62.916 62.100 -0.135 0.000 1.146 120 T CB -0.236 68.573 68.868 -0.099 0.000 0.865 120 T HN 0.070 nan 8.240 nan 0.000 0.435 121 L N 0.458 121.494 121.223 -0.312 0.000 2.093 121 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 121 L C 2.982 179.310 176.870 -0.902 0.000 1.085 121 L CA 0.717 55.277 54.840 -0.466 0.000 0.755 121 L CB -0.653 41.173 42.059 -0.388 0.000 0.904 121 L HN 0.427 nan 8.230 nan 0.000 0.435 122 C N 0.118 118.721 119.300 -1.161 0.000 2.429 122 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 122 C C 3.111 177.847 174.990 -0.424 0.000 1.262 122 C CA 0.829 59.199 59.018 -1.080 0.000 1.733 122 C CB -0.687 26.715 27.740 -0.563 0.000 2.010 122 C HN 0.565 nan 8.230 nan 0.000 0.483 123 A N -0.813 121.848 122.820 -0.265 0.000 1.902 123 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 123 A C 2.271 179.831 177.584 -0.040 0.000 1.181 123 A CA 2.107 54.074 52.037 -0.115 0.000 0.623 123 A CB -1.335 17.619 19.000 -0.078 0.000 0.818 123 A HN 0.735 nan 8.150 nan 0.000 0.443 124 C N -1.708 117.582 119.300 -0.016 0.000 2.413 124 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 124 C C 2.621 177.744 174.990 0.221 0.000 1.248 124 C CA 1.324 60.466 59.018 0.207 0.000 1.742 124 C CB -1.500 26.351 27.740 0.186 0.000 2.017 124 C HN 0.815 nan 8.230 nan 0.000 0.481 125 H N 0.852 119.878 119.070 -0.073 0.000 2.321 125 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 125 H C 2.215 177.538 175.328 -0.007 0.000 1.087 125 H CA 2.412 58.446 56.048 -0.024 0.000 1.319 125 H CB -0.416 29.299 29.762 -0.080 0.000 1.379 125 H HN 0.453 nan 8.280 nan 0.000 0.501 126 Q N 0.356 120.100 119.800 -0.093 0.000 2.061 126 Q HA -0.119 4.220 4.340 -0.000 0.000 0.204 126 Q C 2.308 178.204 176.000 -0.174 0.000 0.984 126 Q CA 2.134 57.856 55.803 -0.135 0.000 0.846 126 Q CB -0.518 28.182 28.738 -0.064 0.000 0.902 126 Q HN 0.625 nan 8.270 nan 0.000 0.421 127 L N -0.339 120.820 121.223 -0.106 0.000 2.093 127 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 127 L C 2.729 179.404 176.870 -0.325 0.000 1.085 127 L CA 1.512 56.278 54.840 -0.124 0.000 0.755 127 L CB -0.817 41.256 42.059 0.024 0.000 0.904 127 L HN 0.492 nan 8.230 nan 0.000 0.435 128 H N 0.093 118.776 119.070 -0.645 0.000 2.353 128 H HA -0.169 4.386 4.556 -0.000 0.000 0.300 128 H C 2.089 177.092 175.328 -0.541 0.000 1.090 128 H CA 1.478 56.951 56.048 -0.958 0.000 1.327 128 H CB 0.365 29.553 29.762 -0.957 0.000 1.383 128 H HN 0.313 nan 8.280 nan 0.000 0.508 129 Q N 0.810 120.256 119.800 -0.589 0.000 2.170 129 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 129 Q C 1.860 177.644 176.000 -0.361 0.000 0.976 129 Q CA 1.044 56.557 55.803 -0.483 0.000 0.858 129 Q CB -0.200 28.312 28.738 -0.376 0.000 0.907 129 Q HN 0.704 nan 8.270 nan 0.000 0.433 130 E N -0.758 119.256 120.200 -0.310 0.000 2.511 130 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 130 E C 0.672 177.132 176.600 -0.233 0.000 1.066 130 E CA 0.372 56.637 56.400 -0.225 0.000 0.871 130 E CB 0.105 29.702 29.700 -0.171 0.000 0.863 130 E HN 0.478 nan 8.360 nan 0.000 0.520 131 G N 1.821 110.422 108.800 -0.330 0.000 2.141 131 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 131 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 131 G C 0.799 175.575 174.900 -0.207 0.000 0.982 131 G CA 0.496 45.426 45.100 -0.284 0.000 0.662 131 G HN 0.244 nan 8.290 nan 0.000 0.527 132 K N -0.903 119.368 120.400 -0.215 0.000 2.365 132 K HA 0.351 4.671 4.320 -0.000 0.000 0.197 132 K C 0.640 177.251 176.600 0.018 0.000 1.042 132 K CA 1.084 57.308 56.287 -0.105 0.000 0.987 132 K CB 0.126 32.562 32.500 -0.106 0.000 0.779 132 K HN 0.781 nan 8.250 nan 0.000 0.484 133 F N -4.284 115.617 119.950 -0.081 0.000 2.654 133 F HA 0.295 4.822 4.527 -0.000 0.000 0.308 133 F C 0.365 176.236 175.800 0.119 0.000 1.108 133 F CA -1.300 56.699 58.000 -0.003 0.000 0.957 133 F CB 0.796 39.790 39.000 -0.010 0.000 1.309 133 F HN -0.420 nan 8.300 nan 0.000 0.446 134 V N 0.260 120.372 119.914 0.330 0.000 2.300 134 V HA 0.087 4.206 4.120 -0.000 0.000 0.241 134 V C 0.484 176.762 176.094 0.306 0.000 1.034 134 V CA 1.116 63.565 62.300 0.248 0.000 1.021 134 V CB -0.396 31.518 31.823 0.153 0.000 0.662 134 V HN 0.793 nan 8.190 nan 0.000 0.458 135 E N -0.216 120.177 120.200 0.320 0.000 2.227 135 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 135 E C -1.374 175.307 176.600 0.135 0.000 0.907 135 E CA -0.795 55.711 56.400 0.177 0.000 0.786 135 E CB 2.524 32.232 29.700 0.014 0.000 1.191 135 E HN 0.135 nan 8.360 nan 0.000 0.411 136 L N 1.519 122.768 121.223 0.043 0.000 2.307 136 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 136 L C -0.151 176.497 176.870 -0.370 0.000 1.051 136 L CA 0.178 54.885 54.840 -0.222 0.000 0.804 136 L CB 1.304 43.332 42.059 -0.051 0.000 1.197 136 L HN 0.581 nan 8.230 nan 0.000 0.431 137 G N 4.678 113.124 108.800 -0.591 0.000 2.630 137 G HA2 0.682 4.641 3.960 -0.000 0.000 0.296 137 G HA3 0.682 4.641 3.960 -0.000 0.000 0.296 137 G C -1.668 173.021 174.900 -0.351 0.000 1.285 137 G CA -0.747 43.985 45.100 -0.613 0.000 0.958 137 G HN 0.634 nan 8.290 nan 0.000 0.479 138 L N 0.083 121.189 121.223 -0.196 0.000 2.341 138 L HA 0.789 5.129 4.340 -0.000 0.000 0.267 138 L C -0.047 176.631 176.870 -0.320 0.000 1.009 138 L CA -0.947 53.748 54.840 -0.242 0.000 0.819 138 L CB 2.411 44.258 42.059 -0.353 0.000 1.323 138 L HN 0.554 nan 8.230 nan 0.000 0.425 139 S N 0.986 116.557 115.700 -0.216 0.000 2.546 139 S HA 0.428 4.897 4.470 -0.000 0.000 0.272 139 S C -0.294 174.338 174.600 0.053 0.000 1.140 139 S CA -0.492 57.522 58.200 -0.310 0.000 0.920 139 S CB 0.863 63.912 63.200 -0.253 0.000 1.083 139 S HN 0.786 nan 8.310 nan 0.000 0.476 140 N N 1.005 119.807 118.700 0.171 0.000 2.850 140 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 140 N C -1.229 174.442 175.510 0.269 0.000 1.060 140 N CA 1.065 54.323 53.050 0.346 0.000 0.825 140 N CB -1.645 36.976 38.487 0.223 0.000 1.132 140 N HN 0.596 nan 8.380 nan 0.000 0.564 141 Y N 0.775 121.268 120.300 0.321 0.000 2.301 141 Y HA 0.571 5.121 4.550 -0.000 0.000 0.325 141 Y C 1.171 177.292 175.900 0.368 0.000 1.203 141 Y CA -0.363 57.880 58.100 0.239 0.000 1.255 141 Y CB 0.783 39.320 38.460 0.127 0.000 1.232 141 Y HN 0.145 nan 8.280 nan 0.000 0.501 142 A N 1.076 123.957 122.820 0.102 0.000 2.386 142 A HA 0.283 4.602 4.320 -0.000 0.000 0.248 142 A C 1.411 178.988 177.584 -0.012 0.000 1.082 142 A CA 0.124 52.077 52.037 -0.139 0.000 0.789 142 A CB -0.060 18.433 19.000 -0.844 0.000 1.025 142 A HN 0.982 nan 8.150 nan 0.000 0.490 143 S N 1.591 117.411 115.700 0.200 0.000 2.380 143 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 143 S C 1.687 176.368 174.600 0.135 0.000 1.043 143 S CA 2.000 60.296 58.200 0.161 0.000 1.038 143 S CB -0.868 62.455 63.200 0.206 0.000 0.872 143 S HN 1.067 nan 8.310 nan 0.000 0.456 144 W N 1.865 123.211 121.300 0.077 0.000 2.467 144 W HA 0.132 4.792 4.660 -0.000 0.000 0.275 144 W C 1.401 177.963 176.519 0.072 0.000 1.239 144 W CA 0.813 58.193 57.345 0.058 0.000 1.266 144 W CB -0.744 28.724 29.460 0.013 0.000 1.112 144 W HN 0.408 nan 8.180 nan 0.000 0.576 145 E N 1.253 121.120 120.200 -0.555 0.000 2.107 145 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 145 E C 2.441 178.975 176.600 -0.110 0.000 0.982 145 E CA 1.354 57.518 56.400 -0.394 0.000 0.809 145 E CB -0.246 29.174 29.700 -0.465 0.000 0.756 145 E HN 0.039 nan 8.360 nan 0.000 0.459 146 V N 1.722 121.602 119.914 -0.056 0.000 2.287 146 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 146 V C 2.397 178.368 176.094 -0.205 0.000 1.053 146 V CA 1.973 64.228 62.300 -0.076 0.000 1.027 146 V CB -0.816 31.035 31.823 0.046 0.000 0.646 146 V HN 0.328 nan 8.190 nan 0.000 0.447 147 A N -0.296 122.453 122.820 -0.117 0.000 1.883 147 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 147 A C 2.300 179.775 177.584 -0.181 0.000 1.186 147 A CA 2.214 54.118 52.037 -0.222 0.000 0.624 147 A CB -0.627 18.503 19.000 0.217 0.000 0.822 147 A HN 0.659 nan 8.150 nan 0.000 0.444 148 E N -0.209 119.990 120.200 -0.002 0.000 2.070 148 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 148 E C 1.918 178.497 176.600 -0.035 0.000 1.004 148 E CA 1.586 58.009 56.400 0.038 0.000 0.805 148 E CB -0.260 29.518 29.700 0.129 0.000 0.744 148 E HN 0.669 nan 8.360 nan 0.000 0.451 149 I N 0.522 121.038 120.570 -0.091 0.000 2.179 149 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 149 I C 2.636 178.680 176.117 -0.122 0.000 1.088 149 I CA 0.894 62.138 61.300 -0.094 0.000 1.357 149 I CB -0.312 37.585 38.000 -0.173 0.000 1.051 149 I HN 0.372 nan 8.210 nan 0.000 0.409 150 C N 0.336 119.465 119.300 -0.285 0.000 2.429 150 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 150 C C 3.011 177.886 174.990 -0.190 0.000 1.262 150 C CA 1.507 60.328 59.018 -0.328 0.000 1.733 150 C CB -1.209 26.074 27.740 -0.762 0.000 2.010 150 C HN 0.529 nan 8.230 nan 0.000 0.483 151 T N 1.540 115.986 114.554 -0.179 0.000 2.737 151 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 151 T C 1.737 176.423 174.700 -0.023 0.000 1.038 151 T CA 1.181 63.268 62.100 -0.020 0.000 1.144 151 T CB -0.296 68.597 68.868 0.041 0.000 0.866 151 T HN 0.463 nan 8.240 nan 0.000 0.434 152 L N 0.472 121.687 121.223 -0.014 0.000 2.046 152 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 152 L C 2.946 179.776 176.870 -0.067 0.000 1.077 152 L CA 0.930 55.764 54.840 -0.010 0.000 0.747 152 L CB -0.777 41.347 42.059 0.109 0.000 0.896 152 L HN 0.386 nan 8.230 nan 0.000 0.432 153 C N -0.143 119.191 119.300 0.057 0.000 2.413 153 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 153 C C 2.916 177.842 174.990 -0.106 0.000 1.236 153 C CA 1.118 60.189 59.018 0.089 0.000 1.735 153 C CB -0.669 27.142 27.740 0.117 0.000 2.031 153 C HN 0.443 nan 8.230 nan 0.000 0.474 154 K N 1.375 121.730 120.400 -0.074 0.000 2.032 154 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 154 K C 2.232 178.747 176.600 -0.142 0.000 1.048 154 K CA 2.099 58.340 56.287 -0.077 0.000 0.927 154 K CB -0.208 32.284 32.500 -0.014 0.000 0.712 154 K HN 0.628 nan 8.250 nan 0.000 0.441 155 S N 0.150 115.752 115.700 -0.163 0.000 2.423 155 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 155 S C 1.352 175.753 174.600 -0.332 0.000 1.014 155 S CA 0.995 59.078 58.200 -0.194 0.000 0.965 155 S CB -0.177 62.934 63.200 -0.148 0.000 0.785 155 S HN 0.298 nan 8.310 nan 0.000 0.495 156 N N 1.159 119.517 118.700 -0.570 0.000 2.280 156 N HA 0.188 4.928 4.740 -0.000 0.000 0.192 156 N C 1.016 175.993 175.510 -0.889 0.000 1.109 156 N CA 0.658 53.139 53.050 -0.948 0.000 0.855 156 N CB 0.486 37.786 38.487 -1.978 0.000 0.974 156 N HN 0.652 nan 8.380 nan 0.000 0.482 157 G N 0.922 109.410 108.800 -0.521 0.000 2.249 157 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 157 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 157 G C -0.427 174.229 174.900 -0.406 0.000 1.036 157 G CA -0.060 44.833 45.100 -0.345 0.000 0.824 157 G HN 0.232 nan 8.290 nan 0.000 0.504 158 W N -0.766 120.303 121.300 -0.385 0.000 2.448 158 W HA 0.654 5.314 4.660 -0.000 0.000 0.339 158 W C 0.905 177.282 176.519 -0.237 0.000 1.124 158 W CA -2.633 54.376 57.345 -0.560 0.000 1.262 158 W CB 0.432 29.736 29.460 -0.260 0.000 1.251 158 W HN 0.199 nan 8.180 nan 0.000 0.597 159 I N 3.735 124.433 120.570 0.212 0.000 2.741 159 I HA -0.117 4.052 4.170 -0.000 0.000 0.288 159 I C 0.185 176.353 176.117 0.085 0.000 1.192 159 I CA -0.018 61.352 61.300 0.118 0.000 1.426 159 I CB 0.259 38.237 38.000 -0.036 0.000 1.367 159 I HN -0.012 nan 8.210 nan 0.000 0.563 160 L N 9.793 131.035 121.223 0.031 0.000 2.417 160 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 160 L C -1.955 174.903 176.870 -0.020 0.000 1.158 160 L CA -1.370 53.474 54.840 0.008 0.000 0.819 160 L CB 0.355 42.416 42.059 0.004 0.000 1.112 160 L HN 0.501 nan 8.230 nan 0.000 0.458 161 P HA 0.135 nan 4.420 nan 0.000 0.276 161 P C 0.083 177.345 177.300 -0.064 0.000 1.230 161 P CA -0.118 62.925 63.100 -0.095 0.000 0.776 161 P CB 0.725 32.338 31.700 -0.145 0.000 0.888 162 T N -1.418 113.083 114.554 -0.088 0.000 3.003 162 T HA 0.273 4.623 4.350 -0.000 0.000 0.261 162 T C 0.388 175.036 174.700 -0.086 0.000 1.003 162 T CA -0.108 61.958 62.100 -0.056 0.000 0.917 162 T CB 0.006 68.846 68.868 -0.045 0.000 1.084 162 T HN 0.192 nan 8.240 nan 0.000 0.522 163 V N 1.257 121.072 119.914 -0.165 0.000 2.709 163 V HA 0.612 4.731 4.120 -0.000 0.000 0.308 163 V C -1.678 174.366 176.094 -0.083 0.000 1.062 163 V CA -1.366 60.794 62.300 -0.233 0.000 0.901 163 V CB 2.070 33.571 31.823 -0.536 0.000 1.003 163 V HN 0.369 nan 8.190 nan 0.000 0.425 164 Y N 2.814 123.070 120.300 -0.074 0.000 2.376 164 Y HA 0.574 5.123 4.550 -0.000 0.000 0.340 164 Y C -0.120 175.752 175.900 -0.047 0.000 0.965 164 Y CA -0.435 57.697 58.100 0.053 0.000 1.078 164 Y CB 1.971 40.530 38.460 0.165 0.000 1.193 164 Y HN 0.715 nan 8.280 nan 0.000 0.452 165 Q N 4.428 124.132 119.800 -0.159 0.000 2.348 165 Q HA 0.650 4.990 4.340 -0.000 0.000 0.265 165 Q C -1.039 174.965 176.000 0.006 0.000 0.998 165 Q CA -0.672 55.039 55.803 -0.153 0.000 0.831 165 Q CB 1.125 29.668 28.738 -0.325 0.000 1.251 165 Q HN 0.991 nan 8.270 nan 0.000 0.456 166 G N 3.052 111.803 108.800 -0.081 0.000 2.574 166 G HA2 0.396 4.356 3.960 -0.000 0.000 0.299 166 G HA3 0.396 4.356 3.960 -0.000 0.000 0.299 166 G C -1.149 173.520 174.900 -0.386 0.000 1.298 166 G CA -0.857 44.358 45.100 0.193 0.000 0.952 166 G HN 0.661 nan 8.290 nan 0.000 0.477 167 M N 1.974 121.216 119.600 -0.597 0.000 2.251 167 M HA 0.390 4.870 4.480 -0.000 0.000 0.346 167 M C -1.689 174.659 176.300 0.080 0.000 1.499 167 M CA -0.099 54.839 55.300 -0.603 0.000 1.128 167 M CB 0.140 32.593 32.600 -0.244 0.000 1.809 167 M HN 0.525 nan 8.290 nan 0.000 0.464 168 Y N 5.705 125.993 120.300 -0.020 0.000 2.390 168 Y HA 0.424 4.973 4.550 -0.000 0.000 0.324 168 Y C -1.503 174.443 175.900 0.076 0.000 1.151 168 Y CA -1.351 56.797 58.100 0.081 0.000 1.053 168 Y CB 1.124 39.721 38.460 0.228 0.000 1.277 168 Y HN 0.900 nan 8.280 nan 0.000 0.432 169 N N 1.912 120.580 118.700 -0.052 0.000 3.277 169 N HA 0.587 5.326 4.740 -0.000 0.000 0.278 169 N C -0.142 175.030 175.510 -0.562 0.000 1.544 169 N CA -0.324 52.581 53.050 -0.243 0.000 0.869 169 N CB 0.494 38.909 38.487 -0.120 0.000 1.584 169 N HN 0.427 nan 8.380 nan 0.000 0.564 170 A N -0.935 121.383 122.820 -0.838 0.000 2.024 170 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 170 A C 1.384 178.503 177.584 -0.774 0.000 1.164 170 A CA 2.279 53.318 52.037 -1.663 0.000 0.643 170 A CB -1.286 16.671 19.000 -1.738 0.000 0.806 170 A HN 0.871 nan 8.150 nan 0.000 0.451 171 T N -4.294 110.094 114.554 -0.276 0.000 3.085 171 T HA 0.282 4.632 4.350 -0.000 0.000 0.264 171 T C 0.121 174.943 174.700 0.204 0.000 1.019 171 T CA 0.439 62.571 62.100 0.054 0.000 0.910 171 T CB 0.136 69.063 68.868 0.098 0.000 1.059 171 T HN 0.128 nan 8.240 nan 0.000 0.542 172 T N 2.360 116.922 114.554 0.013 0.000 3.038 172 T HA 0.449 4.799 4.350 -0.000 0.000 0.344 172 T C 0.156 174.817 174.700 -0.066 0.000 1.054 172 T CA -0.782 61.399 62.100 0.135 0.000 1.092 172 T CB 1.119 70.177 68.868 0.316 0.000 1.031 172 T HN 0.185 nan 8.240 nan 0.000 0.482 173 R N 1.080 121.247 120.500 -0.556 0.000 2.616 173 R HA 0.213 4.552 4.340 -0.000 0.000 0.427 173 R C 1.688 177.790 176.300 -0.330 0.000 1.030 173 R CA -0.296 55.448 56.100 -0.593 0.000 1.133 173 R CB 0.506 30.007 30.300 -1.332 0.000 1.444 173 R HN 0.489 nan 8.270 nan 0.000 0.578 174 Q N 1.438 121.244 119.800 0.010 0.000 2.135 174 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 174 Q C 1.918 177.978 176.000 0.100 0.000 0.981 174 Q CA 2.101 58.039 55.803 0.226 0.000 0.856 174 Q CB 0.163 29.134 28.738 0.387 0.000 0.902 174 Q HN 0.326 nan 8.270 nan 0.000 0.425 175 V N -1.904 117.907 119.914 -0.172 0.000 2.828 175 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 175 V C 1.487 177.272 176.094 -0.516 0.000 1.101 175 V CA 1.937 63.883 62.300 -0.591 0.000 1.123 175 V CB -0.664 30.657 31.823 -0.838 0.000 0.704 175 V HN 0.286 nan 8.190 nan 0.000 0.493 176 E N 1.445 121.415 120.200 -0.384 0.000 2.072 176 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 176 E C 2.441 178.945 176.600 -0.161 0.000 0.985 176 E CA 1.339 57.554 56.400 -0.307 0.000 0.801 176 E CB -0.384 29.194 29.700 -0.202 0.000 0.750 176 E HN 0.720 nan 8.360 nan 0.000 0.452 177 A N 1.170 123.960 122.820 -0.051 0.000 1.873 177 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 177 A C 1.860 179.446 177.584 0.003 0.000 1.186 177 A CA 1.577 53.623 52.037 0.015 0.000 0.616 177 A CB -0.101 18.953 19.000 0.090 0.000 0.823 177 A HN 0.139 nan 8.150 nan 0.000 0.442 178 E N -2.040 118.168 120.200 0.013 0.000 2.406 178 E HA 0.097 4.447 4.350 -0.000 0.000 0.204 178 E C 1.811 178.401 176.600 -0.018 0.000 0.820 178 E CA 0.183 56.605 56.400 0.037 0.000 1.136 178 E CB -0.124 29.655 29.700 0.132 0.000 1.129 178 E HN 0.346 nan 8.360 nan 0.000 0.530 179 L N 1.921 123.074 121.223 -0.117 0.000 1.994 179 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 179 L C 2.097 178.795 176.870 -0.286 0.000 1.071 179 L CA 1.656 56.335 54.840 -0.268 0.000 0.745 179 L CB -0.522 41.129 42.059 -0.681 0.000 0.892 179 L HN 0.089 nan 8.230 nan 0.000 0.431 180 L N -0.446 120.552 121.223 -0.376 0.000 2.012 180 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 180 L C -0.022 176.750 176.870 -0.164 0.000 1.073 180 L CA 1.532 56.168 54.840 -0.340 0.000 0.748 180 L CB -2.137 39.661 42.059 -0.435 0.000 0.891 180 L HN 0.261 nan 8.230 nan 0.000 0.431 181 P HA -0.190 nan 4.420 nan 0.000 0.216 181 P C 1.921 179.219 177.300 -0.003 0.000 1.150 181 P CA 1.356 64.424 63.100 -0.054 0.000 0.843 181 P CB -0.160 31.512 31.700 -0.047 0.000 0.787 182 C N -0.893 118.423 119.300 0.027 0.000 2.432 182 C HA -0.106 4.353 4.460 -0.000 0.000 0.277 182 C C 2.580 177.701 174.990 0.218 0.000 1.249 182 C CA 0.709 59.819 59.018 0.153 0.000 1.725 182 C CB -1.830 26.019 27.740 0.182 0.000 2.028 182 C HN 0.078 nan 8.230 nan 0.000 0.477 183 L N 0.170 121.453 121.223 0.100 0.000 2.083 183 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 183 L C 2.972 179.899 176.870 0.095 0.000 1.083 183 L CA 1.669 56.578 54.840 0.115 0.000 0.752 183 L CB -0.746 41.335 42.059 0.037 0.000 0.899 183 L HN 0.358 nan 8.230 nan 0.000 0.433 184 R N -1.148 119.375 120.500 0.037 0.000 2.090 184 R HA -0.168 4.172 4.340 -0.000 0.000 0.228 184 R C 2.329 178.627 176.300 -0.004 0.000 1.110 184 R CA 1.076 57.185 56.100 0.015 0.000 0.973 184 R CB -0.390 29.905 30.300 -0.007 0.000 0.869 184 R HN 0.320 nan 8.270 nan 0.000 0.440 185 H N -0.360 118.632 119.070 -0.131 0.000 2.353 185 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 185 H C 0.994 176.118 175.328 -0.339 0.000 1.090 185 H CA 1.733 57.605 56.048 -0.292 0.000 1.327 185 H CB -0.006 29.460 29.762 -0.495 0.000 1.383 185 H HN 0.090 nan 8.280 nan 0.000 0.508 186 F N -0.712 119.211 119.950 -0.045 0.000 2.765 186 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 186 F C 1.812 177.570 175.800 -0.070 0.000 1.111 186 F CA 0.698 58.642 58.000 -0.093 0.000 1.359 186 F CB 0.406 39.413 39.000 0.012 0.000 1.097 186 F HN 0.402 nan 8.300 nan 0.000 0.577 187 G N 0.905 109.752 108.800 0.078 0.000 2.165 187 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 187 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 187 G C -0.422 174.517 174.900 0.065 0.000 1.035 187 G CA -0.479 44.648 45.100 0.045 0.000 0.744 187 G HN 0.155 nan 8.290 nan 0.000 0.501 188 L N 0.740 122.019 121.223 0.093 0.000 2.309 188 L HA 0.693 5.033 4.340 -0.000 0.000 0.282 188 L C 1.141 178.072 176.870 0.101 0.000 1.036 188 L CA -0.990 53.902 54.840 0.086 0.000 0.806 188 L CB 1.319 43.451 42.059 0.122 0.000 1.220 188 L HN 0.440 nan 8.230 nan 0.000 0.429 189 R N 1.686 122.235 120.500 0.082 0.000 2.500 189 R HA 0.525 4.865 4.340 -0.000 0.000 0.275 189 R C -1.117 175.301 176.300 0.197 0.000 1.051 189 R CA -0.497 55.687 56.100 0.142 0.000 1.088 189 R CB 0.876 31.264 30.300 0.147 0.000 1.063 189 R HN 0.403 nan 8.270 nan 0.000 0.511 190 F N 2.500 122.531 119.950 0.135 0.000 2.444 190 F HA 0.381 4.907 4.527 -0.000 0.000 0.342 190 F C -1.390 174.658 175.800 0.414 0.000 1.121 190 F CA -1.012 57.102 58.000 0.189 0.000 0.997 190 F CB 1.029 40.079 39.000 0.084 0.000 1.130 190 F HN 0.382 nan 8.300 nan 0.000 0.454 191 Y N 4.643 124.668 120.300 -0.459 0.000 2.331 191 Y HA 0.611 5.160 4.550 -0.000 0.000 0.338 191 Y C 0.169 175.681 175.900 -0.647 0.000 0.992 191 Y CA -2.006 55.885 58.100 -0.349 0.000 1.121 191 Y CB 1.213 39.601 38.460 -0.120 0.000 1.184 191 Y HN 0.710 nan 8.280 nan 0.000 0.469 192 A N 5.536 128.257 122.820 -0.165 0.000 2.269 192 A HA 0.532 4.852 4.320 -0.000 0.000 0.302 192 A C -0.788 176.830 177.584 0.056 0.000 1.266 192 A CA -0.472 51.548 52.037 -0.028 0.000 0.894 192 A CB -0.537 18.614 19.000 0.252 0.000 1.147 192 A HN 0.667 nan 8.150 nan 0.000 0.537 193 Y N 1.029 121.361 120.300 0.054 0.000 2.545 193 Y HA 0.511 5.060 4.550 -0.000 0.000 0.324 193 Y C 0.421 176.417 175.900 0.160 0.000 1.220 193 Y CA -1.487 56.657 58.100 0.073 0.000 1.290 193 Y CB 0.364 38.850 38.460 0.044 0.000 1.355 193 Y HN 0.813 nan 8.280 nan 0.000 0.516 194 N N 0.560 119.546 118.700 0.476 0.000 2.727 194 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 194 N C -2.244 173.368 175.510 0.170 0.000 1.048 194 N CA 0.377 53.660 53.050 0.388 0.000 0.714 194 N CB -0.536 38.315 38.487 0.608 0.000 0.959 194 N HN 0.634 nan 8.380 nan 0.000 0.544 195 P HA -0.115 nan 4.420 nan 0.000 0.230 195 P C 0.718 178.025 177.300 0.012 0.000 1.158 195 P CA 1.045 64.170 63.100 0.042 0.000 0.769 195 P CB 0.255 31.977 31.700 0.036 0.000 0.807 196 L N -1.342 119.895 121.223 0.024 0.000 2.910 196 L HA 0.452 4.792 4.340 -0.000 0.000 0.252 196 L C 0.658 177.477 176.870 -0.084 0.000 1.195 196 L CA -0.308 54.529 54.840 -0.004 0.000 1.003 196 L CB -0.316 41.769 42.059 0.044 0.000 1.328 196 L HN -0.152 nan 8.230 nan 0.000 0.540 197 A N 0.309 123.000 122.820 -0.215 0.000 2.687 197 A HA -0.131 4.189 4.320 -0.000 0.000 0.299 197 A C 1.455 178.954 177.584 -0.142 0.000 1.497 197 A CA 0.774 52.350 52.037 -0.768 0.000 0.751 197 A CB -1.941 16.423 19.000 -1.060 0.000 1.048 197 A HN 1.051 nan 8.150 nan 0.000 0.464 198 G N -2.055 106.881 108.800 0.226 0.000 2.187 198 G HA2 0.206 4.166 3.960 -0.000 0.000 0.261 198 G HA3 0.206 4.166 3.960 -0.000 0.000 0.261 198 G C 1.198 176.270 174.900 0.287 0.000 1.000 198 G CA 1.103 46.355 45.100 0.254 0.000 0.718 198 G HN 3.037 nan 8.290 nan 0.000 0.519 199 G N -1.886 107.091 108.800 0.295 0.000 2.218 199 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 199 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 199 G C 1.095 176.217 174.900 0.370 0.000 0.994 199 G CA 0.671 45.976 45.100 0.342 0.000 0.637 199 G HN 1.274 nan 8.290 nan 0.000 0.505 200 L N 0.739 122.134 121.223 0.287 0.000 2.079 200 L HA 0.232 4.571 4.340 -0.000 0.000 0.210 200 L C 2.479 179.265 176.870 -0.140 0.000 1.081 200 L CA 2.072 56.881 54.840 -0.051 0.000 0.752 200 L CB -0.188 41.574 42.059 -0.495 0.000 0.896 200 L HN 0.400 nan 8.230 nan 0.000 0.433 201 L N -0.892 120.259 121.223 -0.119 0.000 2.675 201 L HA -0.036 4.304 4.340 -0.000 0.000 0.239 201 L C 1.910 178.781 176.870 0.002 0.000 1.151 201 L CA 0.747 55.544 54.840 -0.072 0.000 0.905 201 L CB -0.852 41.185 42.059 -0.036 0.000 1.057 201 L HN 0.420 nan 8.230 nan 0.000 0.435 202 T N -4.512 110.049 114.554 0.010 0.000 3.088 202 T HA 0.097 4.447 4.350 -0.000 0.000 0.259 202 T C 1.630 176.323 174.700 -0.012 0.000 1.122 202 T CA 0.561 62.666 62.100 0.009 0.000 1.095 202 T CB 0.279 69.147 68.868 0.000 0.000 0.930 202 T HN 0.422 nan 8.240 nan 0.000 0.508 203 G N 2.590 111.377 108.800 -0.021 0.000 2.162 203 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 203 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 203 G C 0.742 175.636 174.900 -0.010 0.000 0.976 203 G CA 0.674 45.767 45.100 -0.011 0.000 0.655 203 G HN 0.821 nan 8.290 nan 0.000 0.533 204 K N -0.832 119.513 120.400 -0.091 0.000 2.486 204 K HA 0.276 4.596 4.320 -0.000 0.000 0.194 204 K C 0.451 176.944 176.600 -0.178 0.000 1.033 204 K CA 0.264 56.438 56.287 -0.188 0.000 1.004 204 K CB 0.097 32.411 32.500 -0.310 0.000 0.798 204 K HN 0.414 nan 8.250 nan 0.000 0.495 205 Y N 1.131 121.509 120.300 0.130 0.000 2.567 205 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 205 Y C -0.125 175.883 175.900 0.180 0.000 1.106 205 Y CA -1.163 57.059 58.100 0.204 0.000 1.157 205 Y CB 1.590 40.207 38.460 0.261 0.000 1.277 205 Y HN -0.265 nan 8.280 nan 0.000 0.490 206 K N 0.106 120.623 120.400 0.194 0.000 2.318 206 K HA 0.187 4.507 4.320 -0.000 0.000 0.249 206 K C -0.036 176.170 176.600 -0.655 0.000 0.942 206 K CA -0.889 55.277 56.287 -0.202 0.000 0.808 206 K CB 1.740 34.196 32.500 -0.073 0.000 1.189 206 K HN 0.752 nan 8.250 nan 0.000 0.428 207 Y N 2.386 121.760 120.300 -1.544 0.000 2.181 207 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 207 Y C 1.672 177.473 175.900 -0.166 0.000 1.179 207 Y CA 1.887 59.197 58.100 -1.316 0.000 1.179 207 Y CB 0.457 38.376 38.460 -0.903 0.000 0.973 207 Y HN 0.606 nan 8.280 nan 0.000 0.519 208 E N -0.658 119.472 120.200 -0.117 0.000 2.511 208 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 208 E C 1.065 177.658 176.600 -0.011 0.000 1.066 208 E CA 0.831 57.193 56.400 -0.064 0.000 0.871 208 E CB -0.373 29.323 29.700 -0.006 0.000 0.863 208 E HN 0.568 nan 8.360 nan 0.000 0.520 209 D N 2.489 122.952 120.400 0.105 0.000 2.228 209 D HA -0.205 4.435 4.640 -0.000 0.000 0.203 209 D C 1.880 178.111 176.300 -0.114 0.000 0.988 209 D CA 1.618 55.681 54.000 0.105 0.000 0.864 209 D CB -0.167 40.881 40.800 0.413 0.000 0.928 209 D HN 0.514 nan 8.370 nan 0.000 0.469 210 K N 0.620 121.038 120.400 0.030 0.000 2.209 210 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 210 K C 0.753 177.255 176.600 -0.163 0.000 1.048 210 K CA 1.365 57.577 56.287 -0.125 0.000 0.940 210 K CB 0.048 32.426 32.500 -0.203 0.000 0.729 210 K HN 0.059 nan 8.250 nan 0.000 0.451 211 D N 0.115 120.434 120.400 -0.135 0.000 2.327 211 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 211 D C 1.548 177.779 176.300 -0.115 0.000 0.989 211 D CA 1.083 55.020 54.000 -0.105 0.000 0.873 211 D CB 0.575 41.333 40.800 -0.071 0.000 0.955 211 D HN 0.478 nan 8.370 nan 0.000 0.515 212 G N 0.739 109.455 108.800 -0.139 0.000 2.474 212 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.205 212 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.205 212 G C 1.261 176.057 174.900 -0.173 0.000 1.934 212 G CA -0.061 44.965 45.100 -0.122 0.000 0.713 212 G HN -0.044 nan 8.290 nan 0.000 0.773 213 K N 0.069 120.374 120.400 -0.159 0.000 2.059 213 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 213 K C 0.411 176.838 176.600 -0.288 0.000 1.050 213 K CA 1.513 57.708 56.287 -0.154 0.000 0.927 213 K CB -0.281 32.176 32.500 -0.073 0.000 0.714 213 K HN 0.395 nan 8.250 nan 0.000 0.447 214 Q N 0.442 119.880 119.800 -0.604 0.000 2.431 214 Q HA -0.143 4.197 4.340 -0.000 0.000 0.344 214 Q C -2.366 173.265 176.000 -0.615 0.000 1.384 214 Q CA -0.082 54.976 55.803 -1.241 0.000 0.984 214 Q CB -1.192 27.056 28.738 -0.817 0.000 1.204 214 Q HN 0.365 nan 8.270 nan 0.000 0.392 215 P HA 0.048 nan 4.420 nan 0.000 0.271 215 P C 0.229 177.693 177.300 0.274 0.000 1.233 215 P CA 0.064 63.221 63.100 0.095 0.000 0.764 215 P CB 1.031 32.880 31.700 0.247 0.000 0.825 216 V N 3.978 123.999 119.914 0.178 0.000 2.694 216 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 216 V C 0.820 177.046 176.094 0.220 0.000 1.054 216 V CA 2.000 64.416 62.300 0.193 0.000 1.161 216 V CB -0.146 31.739 31.823 0.103 0.000 0.916 216 V HN 1.045 nan 8.190 nan 0.000 0.490 217 G N 5.226 114.150 108.800 0.206 0.000 2.367 217 G HA2 0.149 4.109 3.960 -0.000 0.000 0.272 217 G HA3 0.149 4.109 3.960 -0.000 0.000 0.272 217 G C 0.009 174.942 174.900 0.056 0.000 1.271 217 G CA -0.030 45.172 45.100 0.169 0.000 0.893 217 G HN 0.767 nan 8.290 nan 0.000 0.485 218 R N -0.527 119.953 120.500 -0.033 0.000 2.119 218 R HA 0.016 4.356 4.340 -0.000 0.000 0.246 218 R C 1.939 177.929 176.300 -0.517 0.000 1.146 218 R CA 2.566 58.422 56.100 -0.406 0.000 0.962 218 R CB -0.698 29.216 30.300 -0.642 0.000 0.863 218 R HN 0.417 nan 8.270 nan 0.000 0.442 219 F N -2.222 117.607 119.950 -0.202 0.000 2.721 219 F HA 0.329 4.856 4.527 -0.000 0.000 0.301 219 F C -0.269 174.838 175.800 -1.155 0.000 1.096 219 F CA -0.227 57.407 58.000 -0.610 0.000 1.308 219 F CB 0.493 39.011 39.000 -0.803 0.000 1.086 219 F HN -0.201 nan 8.300 nan 0.000 0.587 220 F N -0.538 119.427 119.950 0.026 0.000 2.574 220 F HA 0.588 5.115 4.527 -0.000 0.000 0.313 220 F C 0.724 176.516 175.800 -0.013 0.000 1.130 220 F CA -1.165 56.818 58.000 -0.028 0.000 0.936 220 F CB 1.792 40.771 39.000 -0.035 0.000 1.219 220 F HN -0.092 nan 8.300 nan 0.000 0.445 221 G N 2.293 111.174 108.800 0.133 0.000 2.213 221 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.226 221 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.226 221 G C -0.360 174.560 174.900 0.034 0.000 0.992 221 G CA 0.082 45.230 45.100 0.081 0.000 0.632 221 G HN 0.966 nan 8.290 nan 0.000 0.511 222 N N -0.851 117.858 118.700 0.015 0.000 2.545 222 N HA 0.597 5.337 4.740 -0.000 0.000 0.289 222 N C 0.689 176.207 175.510 0.014 0.000 1.279 222 N CA -0.549 52.509 53.050 0.013 0.000 0.824 222 N CB 0.492 38.984 38.487 0.009 0.000 1.395 222 N HN -0.146 nan 8.380 nan 0.000 0.526 223 N N -0.766 117.954 118.700 0.032 0.000 2.381 223 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 223 N C -0.104 175.349 175.510 -0.094 0.000 1.025 223 N CA 0.845 53.875 53.050 -0.034 0.000 0.888 223 N CB -0.251 38.208 38.487 -0.047 0.000 0.965 223 N HN 0.655 nan 8.380 nan 0.000 0.438 224 W N 0.742 121.983 121.300 -0.097 0.000 3.278 224 W HA 0.419 5.079 4.660 -0.000 0.000 0.308 224 W C 1.898 178.401 176.519 -0.026 0.000 1.253 224 W CA -0.313 56.993 57.345 -0.066 0.000 1.759 224 W CB -0.142 29.304 29.460 -0.023 0.000 1.093 224 W HN -0.009 nan 8.180 nan 0.000 0.648 225 A N 0.261 123.126 122.820 0.074 0.000 1.902 225 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 225 A C 1.849 179.408 177.584 -0.042 0.000 1.181 225 A CA 2.116 54.130 52.037 -0.038 0.000 0.623 225 A CB -0.521 18.408 19.000 -0.118 0.000 0.818 225 A HN 0.269 nan 8.150 nan 0.000 0.443 226 E N -0.285 119.878 120.200 -0.062 0.000 2.106 226 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 226 E C 1.927 178.501 176.600 -0.042 0.000 0.984 226 E CA 1.934 58.289 56.400 -0.074 0.000 0.806 226 E CB -0.514 29.129 29.700 -0.095 0.000 0.750 226 E HN 0.514 nan 8.360 nan 0.000 0.458 227 T N -0.345 114.187 114.554 -0.036 0.000 2.708 227 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 227 T C 1.327 175.995 174.700 -0.053 0.000 1.037 227 T CA 1.543 63.613 62.100 -0.051 0.000 1.146 227 T CB -0.603 68.248 68.868 -0.029 0.000 0.865 227 T HN 0.248 nan 8.240 nan 0.000 0.435 228 Y N 1.560 121.861 120.300 0.001 0.000 2.165 228 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 228 Y C 2.715 178.755 175.900 0.233 0.000 1.155 228 Y CA 1.201 59.301 58.100 0.001 0.000 1.164 228 Y CB -0.169 38.121 38.460 -0.284 0.000 0.978 228 Y HN 0.072 nan 8.280 nan 0.000 0.513 229 R N -0.228 120.447 120.500 0.291 0.000 2.075 229 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 229 R C 1.854 178.298 176.300 0.239 0.000 1.126 229 R CA 1.350 57.622 56.100 0.287 0.000 0.963 229 R CB -0.374 29.902 30.300 -0.040 0.000 0.858 229 R HN 0.368 nan 8.270 nan 0.000 0.435 230 N N 0.682 119.437 118.700 0.092 0.000 2.149 230 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 230 N C 1.705 177.219 175.510 0.006 0.000 1.019 230 N CA 1.095 54.171 53.050 0.043 0.000 0.857 230 N CB -0.224 38.246 38.487 -0.028 0.000 0.997 230 N HN 0.250 nan 8.380 nan 0.000 0.426 231 R N -0.669 119.771 120.500 -0.099 0.000 2.062 231 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 231 R C 1.109 177.261 176.300 -0.246 0.000 1.128 231 R CA 1.255 57.132 56.100 -0.371 0.000 0.960 231 R CB 0.023 29.820 30.300 -0.838 0.000 0.855 231 R HN 0.215 nan 8.270 nan 0.000 0.432 232 F N -2.792 117.356 119.950 0.331 0.000 2.778 232 F HA 0.166 4.692 4.527 -0.000 0.000 0.314 232 F C 0.573 176.559 175.800 0.310 0.000 1.073 232 F CA -0.924 57.307 58.000 0.385 0.000 1.218 232 F CB 0.384 39.647 39.000 0.437 0.000 1.037 232 F HN 0.073 nan 8.300 nan 0.000 0.594 233 W N 4.924 126.408 121.300 0.306 0.000 2.081 233 W HA 0.341 5.000 4.660 -0.000 0.000 0.433 233 W C -0.848 175.914 176.519 0.405 0.000 0.876 233 W CA 0.081 57.572 57.345 0.245 0.000 1.631 233 W CB -0.285 29.260 29.460 0.142 0.000 1.757 233 W HN -0.075 nan 8.180 nan 0.000 0.298 234 K N 2.193 122.838 120.400 0.407 0.000 2.422 234 K HA 0.112 4.432 4.320 -0.000 0.000 0.251 234 K C 0.916 177.631 176.600 0.192 0.000 0.933 234 K CA -0.611 55.868 56.287 0.321 0.000 0.798 234 K CB 2.789 35.405 32.500 0.192 0.000 1.238 234 K HN 0.128 nan 8.250 nan 0.000 0.428 235 E N 0.762 120.840 120.200 -0.204 0.000 2.070 235 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 235 E C 0.901 177.443 176.600 -0.096 0.000 1.004 235 E CA 1.754 57.880 56.400 -0.458 0.000 0.805 235 E CB 0.018 29.270 29.700 -0.748 0.000 0.744 235 E HN 0.534 nan 8.360 nan 0.000 0.451 236 H N -1.975 117.091 119.070 -0.007 0.000 2.456 236 H HA -0.095 4.460 4.556 -0.000 0.000 0.296 236 H C 2.032 177.403 175.328 0.072 0.000 1.079 236 H CA 1.150 57.215 56.048 0.029 0.000 1.322 236 H CB -0.031 29.757 29.762 0.043 0.000 1.388 236 H HN 0.308 nan 8.280 nan 0.000 0.538 237 H N -0.495 118.619 119.070 0.073 0.000 2.363 237 H HA -0.120 4.435 4.556 -0.000 0.000 0.301 237 H C 1.538 176.787 175.328 -0.132 0.000 1.074 237 H CA 0.904 56.925 56.048 -0.046 0.000 1.354 237 H CB 0.114 29.801 29.762 -0.125 0.000 1.397 237 H HN 0.235 nan 8.280 nan 0.000 0.516 238 F N 1.284 121.237 119.950 0.005 0.000 2.095 238 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 238 F C 2.486 178.265 175.800 -0.036 0.000 1.104 238 F CA 1.511 59.456 58.000 -0.092 0.000 1.232 238 F CB -0.149 38.758 39.000 -0.155 0.000 0.987 238 F HN 0.263 nan 8.300 nan 0.000 0.475 239 E N 0.058 120.357 120.200 0.165 0.000 2.118 239 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 239 E C 2.375 179.015 176.600 0.068 0.000 0.992 239 E CA 0.993 57.452 56.400 0.097 0.000 0.804 239 E CB -0.347 29.412 29.700 0.098 0.000 0.741 239 E HN 0.417 nan 8.360 nan 0.000 0.458 240 A N 1.063 123.935 122.820 0.086 0.000 1.898 240 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 240 A C 2.164 179.758 177.584 0.017 0.000 1.181 240 A CA 1.027 53.098 52.037 0.056 0.000 0.620 240 A CB -0.517 18.538 19.000 0.091 0.000 0.819 240 A HN 0.125 nan 8.150 nan 0.000 0.442 241 I N -0.093 120.489 120.570 0.022 0.000 2.226 241 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 241 I C 2.945 179.037 176.117 -0.042 0.000 1.100 241 I CA 1.096 62.374 61.300 -0.037 0.000 1.374 241 I CB -0.276 37.674 38.000 -0.084 0.000 1.057 241 I HN 0.343 nan 8.210 nan 0.000 0.413 242 A N 0.631 123.451 122.820 -0.001 0.000 1.940 242 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 242 A C 2.348 179.915 177.584 -0.028 0.000 1.176 242 A CA 1.292 53.329 52.037 -0.001 0.000 0.631 242 A CB -0.770 18.245 19.000 0.024 0.000 0.814 242 A HN 0.380 nan 8.150 nan 0.000 0.446 243 L N 0.065 121.266 121.223 -0.036 0.000 2.012 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 243 L C 2.553 179.361 176.870 -0.104 0.000 1.073 243 L CA 2.104 56.909 54.840 -0.057 0.000 0.748 243 L CB -0.816 41.212 42.059 -0.052 0.000 0.891 243 L HN 0.311 nan 8.230 nan 0.000 0.431 244 V N -0.357 119.455 119.914 -0.170 0.000 2.358 244 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 244 V C 2.411 178.400 176.094 -0.176 0.000 1.047 244 V CA 1.511 63.635 62.300 -0.293 0.000 1.035 244 V CB -0.496 30.984 31.823 -0.572 0.000 0.658 244 V HN 0.427 nan 8.190 nan 0.000 0.452 245 E N 0.074 120.209 120.200 -0.109 0.000 2.085 245 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 245 E C 2.307 178.890 176.600 -0.029 0.000 0.994 245 E CA 1.564 57.934 56.400 -0.050 0.000 0.801 245 E CB -0.162 29.523 29.700 -0.026 0.000 0.743 245 E HN 0.506 nan 8.360 nan 0.000 0.453 246 K N 0.356 120.735 120.400 -0.036 0.000 2.057 246 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 246 K C 2.092 178.678 176.600 -0.024 0.000 1.050 246 K CA 1.095 57.368 56.287 -0.023 0.000 0.935 246 K CB -0.071 32.414 32.500 -0.025 0.000 0.715 246 K HN 0.086 nan 8.250 nan 0.000 0.439 247 A N 1.243 124.035 122.820 -0.046 0.000 1.930 247 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 247 A C 2.079 179.656 177.584 -0.011 0.000 1.175 247 A CA 1.093 53.102 52.037 -0.047 0.000 0.627 247 A CB -0.508 18.444 19.000 -0.080 0.000 0.815 247 A HN 0.300 nan 8.150 nan 0.000 0.443 248 L N -1.222 120.019 121.223 0.030 0.000 2.046 248 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 248 L C 2.900 179.874 176.870 0.173 0.000 1.077 248 L CA 1.430 56.371 54.840 0.168 0.000 0.747 248 L CB -0.441 41.691 42.059 0.122 0.000 0.896 248 L HN 0.320 nan 8.230 nan 0.000 0.432 249 Q N -0.334 119.514 119.800 0.079 0.000 2.020 249 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 249 Q C 2.267 178.294 176.000 0.044 0.000 0.982 249 Q CA 2.274 58.114 55.803 0.061 0.000 0.838 249 Q CB -0.738 28.018 28.738 0.029 0.000 0.899 249 Q HN 0.388 nan 8.270 nan 0.000 0.423 250 T N -0.293 114.268 114.554 0.011 0.000 2.746 250 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 250 T C 1.723 176.396 174.700 -0.044 0.000 1.039 250 T CA 1.798 63.889 62.100 -0.015 0.000 1.142 250 T CB -0.405 68.445 68.868 -0.030 0.000 0.866 250 T HN 0.324 nan 8.240 nan 0.000 0.444 251 T N 0.149 114.650 114.554 -0.088 0.000 2.896 251 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 251 T C 1.186 175.715 174.700 -0.284 0.000 1.050 251 T CA 0.883 62.830 62.100 -0.254 0.000 1.140 251 T CB -0.148 68.448 68.868 -0.452 0.000 0.877 251 T HN 0.422 nan 8.240 nan 0.000 0.457 252 Y N 0.079 120.381 120.300 0.005 0.000 2.467 252 Y HA 0.412 4.962 4.550 -0.000 0.000 0.259 252 Y C 1.854 177.757 175.900 0.006 0.000 1.084 252 Y CA -0.173 57.932 58.100 0.008 0.000 1.275 252 Y CB -0.016 38.452 38.460 0.013 0.000 1.208 252 Y HN 0.332 nan 8.280 nan 0.000 0.511 253 G N 0.845 109.732 108.800 0.145 0.000 2.561 253 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.289 253 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.289 253 G C 1.326 176.272 174.900 0.078 0.000 1.169 253 G CA 1.231 46.383 45.100 0.086 0.000 0.980 253 G HN 0.351 nan 8.290 nan 0.000 0.550 254 T N -0.635 113.952 114.554 0.055 0.000 2.995 254 T HA 0.012 4.362 4.350 -0.000 0.000 0.269 254 T C 1.566 176.285 174.700 0.031 0.000 1.091 254 T CA 1.596 63.718 62.100 0.036 0.000 1.128 254 T CB -0.158 68.726 68.868 0.026 0.000 0.891 254 T HN 0.513 nan 8.240 nan 0.000 0.492 255 N N 2.234 120.963 118.700 0.049 0.000 2.421 255 N HA 0.270 5.010 4.740 -0.000 0.000 0.201 255 N C 0.333 175.821 175.510 -0.036 0.000 1.198 255 N CA 0.087 53.150 53.050 0.022 0.000 0.838 255 N CB -0.036 38.485 38.487 0.056 0.000 1.011 255 N HN 0.552 nan 8.380 nan 0.000 0.463 256 A N 2.641 125.461 122.820 0.000 0.000 2.454 256 A HA 0.256 4.576 4.320 -0.000 0.000 0.260 256 A C -1.730 175.770 177.584 -0.139 0.000 1.106 256 A CA -0.960 51.049 52.037 -0.048 0.000 0.780 256 A CB 0.001 19.040 19.000 0.065 0.000 1.044 256 A HN 0.051 nan 8.150 nan 0.000 0.498 257 P HA 0.145 nan 4.420 nan 0.000 0.269 257 P C -0.254 177.014 177.300 -0.054 0.000 1.209 257 P CA -0.095 62.908 63.100 -0.163 0.000 0.776 257 P CB 0.534 32.109 31.700 -0.208 0.000 0.876 258 R N 1.208 121.695 120.500 -0.022 0.000 2.694 258 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 258 R C 1.718 178.039 176.300 0.036 0.000 1.061 258 R CA -0.454 55.649 56.100 0.006 0.000 1.133 258 R CB -0.019 30.284 30.300 0.006 0.000 1.020 258 R HN 0.391 nan 8.270 nan 0.000 0.475 259 M N 1.531 121.155 119.600 0.039 0.000 2.106 259 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 259 M C 1.675 178.036 176.300 0.102 0.000 1.068 259 M CA 2.064 57.404 55.300 0.067 0.000 1.100 259 M CB -0.423 32.196 32.600 0.031 0.000 1.351 259 M HN 0.743 nan 8.290 nan 0.000 0.404 260 T N -0.691 113.904 114.554 0.069 0.000 2.665 260 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 260 T C 1.972 176.733 174.700 0.101 0.000 1.035 260 T CA 2.048 64.193 62.100 0.075 0.000 1.151 260 T CB -0.556 68.341 68.868 0.048 0.000 0.862 260 T HN 0.627 nan 8.240 nan 0.000 0.438 261 S N 0.920 116.672 115.700 0.088 0.000 2.368 261 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 261 S C 2.400 177.094 174.600 0.157 0.000 1.029 261 S CA 1.270 59.527 58.200 0.094 0.000 0.988 261 S CB -0.491 62.735 63.200 0.044 0.000 0.838 261 S HN 0.488 nan 8.310 nan 0.000 0.462 262 A N 1.692 124.629 122.820 0.195 0.000 1.877 262 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 262 A C 2.554 180.389 177.584 0.419 0.000 1.186 262 A CA 1.966 54.209 52.037 0.344 0.000 0.620 262 A CB -1.558 17.666 19.000 0.373 0.000 0.822 262 A HN 0.883 nan 8.150 nan 0.000 0.443 263 A N -0.416 122.615 122.820 0.352 0.000 1.902 263 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 263 A C 2.189 179.854 177.584 0.134 0.000 1.181 263 A CA 1.544 53.683 52.037 0.170 0.000 0.623 263 A CB -0.591 18.495 19.000 0.144 0.000 0.818 263 A HN 0.472 nan 8.150 nan 0.000 0.443 264 L N -1.325 120.008 121.223 0.183 0.000 2.093 264 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 264 L C 2.819 179.888 176.870 0.331 0.000 1.085 264 L CA 1.249 56.229 54.840 0.234 0.000 0.755 264 L CB -0.388 41.807 42.059 0.227 0.000 0.904 264 L HN 0.326 nan 8.230 nan 0.000 0.435 265 R N -1.224 119.463 120.500 0.312 0.000 2.115 265 R HA -0.213 4.127 4.340 -0.000 0.000 0.230 265 R C 2.023 178.552 176.300 0.382 0.000 1.111 265 R CA 1.601 57.933 56.100 0.386 0.000 0.976 265 R CB -0.422 30.085 30.300 0.344 0.000 0.870 265 R HN 0.382 nan 8.270 nan 0.000 0.445 266 W N 1.104 122.470 121.300 0.110 0.000 2.338 266 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 266 W C 1.808 178.265 176.519 -0.103 0.000 1.212 266 W CA 1.404 58.732 57.345 -0.027 0.000 1.264 266 W CB 0.023 29.120 29.460 -0.605 0.000 1.142 266 W HN -0.042 nan 8.180 nan 0.000 0.512 267 M N -1.007 118.620 119.600 0.046 0.000 2.117 267 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 267 M C 1.777 177.833 176.300 -0.407 0.000 1.065 267 M CA 1.744 56.908 55.300 -0.226 0.000 1.114 267 M CB -1.879 30.604 32.600 -0.196 0.000 1.361 267 M HN 0.131 nan 8.290 nan 0.000 0.408 268 Y N -1.298 118.853 120.300 -0.250 0.000 2.475 268 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 268 Y C 2.338 177.833 175.900 -0.674 0.000 1.121 268 Y CA 0.959 58.804 58.100 -0.425 0.000 1.257 268 Y CB -0.063 38.124 38.460 -0.454 0.000 1.026 268 Y HN 0.359 nan 8.280 nan 0.000 0.555 269 H N -3.309 115.595 119.070 -0.277 0.000 3.205 269 H HA 0.226 4.782 4.556 -0.000 0.000 0.252 269 H C 0.616 175.451 175.328 -0.820 0.000 1.015 269 H CA 0.593 56.303 56.048 -0.563 0.000 1.192 269 H CB 0.716 30.035 29.762 -0.737 0.000 1.474 269 H HN 0.388 nan 8.280 nan 0.000 0.484 270 H N 0.095 118.909 119.070 -0.427 0.000 3.233 270 H HA 0.190 4.746 4.556 -0.000 0.000 0.263 270 H C 0.941 175.610 175.328 -1.100 0.000 1.168 270 H CA 0.181 55.836 56.048 -0.654 0.000 1.159 270 H CB 1.155 30.535 29.762 -0.637 0.000 1.593 270 H HN 0.149 nan 8.280 nan 0.000 0.580 271 S N -0.030 115.006 115.700 -1.106 0.000 2.694 271 S HA 0.181 4.651 4.470 -0.000 0.000 0.278 271 S C 0.980 175.368 174.600 -0.352 0.000 1.152 271 S CA -0.665 56.904 58.200 -1.051 0.000 1.010 271 S CB 1.844 64.448 63.200 -0.993 0.000 1.104 271 S HN 0.174 nan 8.310 nan 0.000 0.547 272 Q N -0.222 119.541 119.800 -0.062 0.000 2.365 272 Q HA 0.290 4.630 4.340 -0.000 0.000 0.203 272 Q C -0.357 175.622 176.000 -0.035 0.000 0.929 272 Q CA -0.095 55.681 55.803 -0.045 0.000 0.948 272 Q CB -0.300 28.403 28.738 -0.058 0.000 1.043 272 Q HN 0.544 nan 8.270 nan 0.000 0.505 273 L N 1.630 122.864 121.223 0.018 0.000 2.490 273 L HA 0.004 4.343 4.340 -0.000 0.000 0.274 273 L C 0.142 176.994 176.870 -0.030 0.000 1.201 273 L CA 0.623 55.480 54.840 0.029 0.000 0.869 273 L CB 0.239 42.314 42.059 0.026 0.000 1.123 273 L HN 0.061 nan 8.230 nan 0.000 0.484 274 Q N 1.496 121.299 119.800 0.005 0.000 2.381 274 Q HA 0.216 4.556 4.340 -0.000 0.000 0.263 274 Q C 1.006 177.020 176.000 0.023 0.000 1.030 274 Q CA -0.250 55.553 55.803 -0.001 0.000 0.772 274 Q CB 1.913 30.651 28.738 0.001 0.000 1.232 274 Q HN 0.838 nan 8.270 nan 0.000 0.476 275 G N 1.129 109.934 108.800 0.008 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 1.420 176.342 174.900 0.037 0.000 1.141 275 G CA 1.660 46.776 45.100 0.026 0.000 0.763 275 G HN 0.685 nan 8.290 nan 0.000 0.554 276 T N -1.374 113.196 114.554 0.025 0.000 2.962 276 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 276 T C 2.145 176.868 174.700 0.038 0.000 1.088 276 T CA 0.792 62.909 62.100 0.028 0.000 1.127 276 T CB -0.184 68.694 68.868 0.017 0.000 0.883 276 T HN 0.322 nan 8.240 nan 0.000 0.493 277 R N 0.660 121.188 120.500 0.046 0.000 2.310 277 R HA 0.291 4.631 4.340 -0.000 0.000 0.202 277 R C 1.841 178.197 176.300 0.093 0.000 0.933 277 R CA 0.467 56.604 56.100 0.060 0.000 1.054 277 R CB -0.023 30.311 30.300 0.057 0.000 0.985 277 R HN 0.609 nan 8.270 nan 0.000 0.489 278 G N 1.703 110.565 108.800 0.103 0.000 2.157 278 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 278 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 278 G C -0.342 174.694 174.900 0.227 0.000 0.979 278 G CA -0.035 45.155 45.100 0.151 0.000 0.650 278 G HN 0.269 nan 8.290 nan 0.000 0.529 279 D N 0.829 121.343 120.400 0.190 0.000 2.400 279 D HA 0.613 5.253 4.640 -0.000 0.000 0.238 279 D C 0.642 177.017 176.300 0.125 0.000 1.157 279 D CA 1.408 55.552 54.000 0.239 0.000 0.889 279 D CB 1.354 42.272 40.800 0.196 0.000 1.199 279 D HN 1.069 nan 8.370 nan 0.000 0.436 280 A N 0.896 123.763 122.820 0.077 0.000 2.606 280 A HA 0.574 4.894 4.320 -0.000 0.000 0.293 280 A C -1.244 176.231 177.584 -0.182 0.000 1.082 280 A CA -0.718 51.212 52.037 -0.179 0.000 0.685 280 A CB 1.369 20.034 19.000 -0.560 0.000 1.284 280 A HN 0.265 nan 8.150 nan 0.000 0.408 281 V N 1.781 121.552 119.914 -0.238 0.000 2.394 281 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 281 V C -0.282 175.736 176.094 -0.126 0.000 1.031 281 V CA -0.169 62.009 62.300 -0.203 0.000 0.881 281 V CB 1.245 32.843 31.823 -0.376 0.000 0.982 281 V HN 0.634 nan 8.190 nan 0.000 0.451 282 I N 5.938 126.465 120.570 -0.072 0.000 2.291 282 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 282 I C -0.029 176.081 176.117 -0.012 0.000 1.050 282 I CA -0.219 61.051 61.300 -0.050 0.000 1.245 282 I CB 0.761 38.757 38.000 -0.008 0.000 1.405 282 I HN 0.385 nan 8.210 nan 0.000 0.478 283 L N 5.761 126.971 121.223 -0.022 0.000 2.426 283 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 283 L C 0.903 177.751 176.870 -0.037 0.000 1.169 283 L CA -0.105 54.735 54.840 -0.000 0.000 0.836 283 L CB 0.445 42.518 42.059 0.023 0.000 1.112 283 L HN 0.651 nan 8.230 nan 0.000 0.465 284 G N 3.989 112.780 108.800 -0.015 0.000 2.473 284 G HA2 0.810 4.770 3.960 -0.000 0.000 0.321 284 G HA3 0.810 4.770 3.960 -0.000 0.000 0.321 284 G C -0.841 174.039 174.900 -0.034 0.000 1.200 284 G CA -0.497 44.576 45.100 -0.044 0.000 0.963 284 G HN 0.475 nan 8.290 nan 0.000 0.483 285 M N -0.137 119.427 119.600 -0.059 0.000 2.605 285 M HA 0.388 4.868 4.480 -0.000 0.000 0.281 285 M C -0.602 175.662 176.300 -0.061 0.000 1.166 285 M CA -0.695 54.580 55.300 -0.041 0.000 0.875 285 M CB 1.095 33.678 32.600 -0.028 0.000 1.732 285 M HN 0.728 nan 8.290 nan 0.000 0.504 286 S N 0.051 115.726 115.700 -0.041 0.000 2.539 286 S HA 0.457 4.926 4.470 -0.000 0.000 0.221 286 S C 0.238 174.823 174.600 -0.025 0.000 0.987 286 S CA 0.417 58.591 58.200 -0.042 0.000 0.929 286 S CB -0.407 62.773 63.200 -0.033 0.000 0.832 286 S HN 1.308 nan 8.310 nan 0.000 0.492 287 S N 0.062 115.752 115.700 -0.016 0.000 2.570 287 S HA 0.574 5.043 4.470 -0.000 0.000 0.270 287 S C 0.158 174.757 174.600 -0.001 0.000 1.149 287 S CA -0.794 57.401 58.200 -0.007 0.000 0.837 287 S CB 1.040 64.240 63.200 -0.001 0.000 1.124 287 S HN 0.118 nan 8.310 nan 0.000 0.465 288 L N 1.722 122.948 121.223 0.004 0.000 2.083 288 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 288 L C 2.540 179.420 176.870 0.018 0.000 1.083 288 L CA 2.704 57.552 54.840 0.013 0.000 0.752 288 L CB -0.980 41.088 42.059 0.015 0.000 0.899 288 L HN 1.042 nan 8.230 nan 0.000 0.433 289 E N -1.042 119.166 120.200 0.013 0.000 2.077 289 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 289 E C 2.000 178.610 176.600 0.015 0.000 0.989 289 E CA 1.538 57.946 56.400 0.013 0.000 0.800 289 E CB -0.392 29.313 29.700 0.009 0.000 0.746 289 E HN 0.709 nan 8.360 nan 0.000 0.452 290 Q N 0.120 119.928 119.800 0.013 0.000 2.084 290 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 290 Q C 2.398 178.412 176.000 0.024 0.000 0.978 290 Q CA 1.428 57.240 55.803 0.016 0.000 0.844 290 Q CB -0.218 28.527 28.738 0.011 0.000 0.898 290 Q HN 0.321 nan 8.270 nan 0.000 0.426 291 L N 1.332 122.570 121.223 0.024 0.000 2.046 291 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 291 L C 2.056 178.959 176.870 0.055 0.000 1.077 291 L CA 1.839 56.702 54.840 0.039 0.000 0.747 291 L CB -0.370 41.711 42.059 0.037 0.000 0.896 291 L HN 0.110 nan 8.230 nan 0.000 0.432 292 E N -0.512 119.715 120.200 0.046 0.000 2.077 292 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 292 E C 2.058 178.681 176.600 0.037 0.000 0.989 292 E CA 1.491 57.917 56.400 0.044 0.000 0.800 292 E CB -0.221 29.498 29.700 0.032 0.000 0.746 292 E HN 0.722 nan 8.360 nan 0.000 0.452 293 Q N 0.756 120.575 119.800 0.031 0.000 2.084 293 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 293 Q C 1.739 177.760 176.000 0.035 0.000 0.978 293 Q CA 1.506 57.325 55.803 0.027 0.000 0.844 293 Q CB 0.061 28.812 28.738 0.023 0.000 0.898 293 Q HN 0.109 nan 8.270 nan 0.000 0.426 294 N N 0.488 119.215 118.700 0.045 0.000 2.120 294 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 294 N C 1.826 177.371 175.510 0.058 0.000 1.024 294 N CA 1.053 54.138 53.050 0.059 0.000 0.852 294 N CB -0.333 38.193 38.487 0.065 0.000 1.003 294 N HN 0.273 nan 8.380 nan 0.000 0.424 295 L N 0.594 121.858 121.223 0.068 0.000 2.042 295 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 295 L C 2.346 179.234 176.870 0.029 0.000 1.076 295 L CA 1.186 56.072 54.840 0.076 0.000 0.749 295 L CB -0.506 41.619 42.059 0.110 0.000 0.893 295 L HN 0.141 nan 8.230 nan 0.000 0.432 296 A N -0.001 122.832 122.820 0.022 0.000 1.883 296 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 296 A C 2.505 180.082 177.584 -0.011 0.000 1.186 296 A CA 1.833 53.872 52.037 0.003 0.000 0.624 296 A CB -0.750 18.254 19.000 0.007 0.000 0.822 296 A HN 0.418 nan 8.150 nan 0.000 0.444 297 A N -0.364 122.456 122.820 0.001 0.000 1.972 297 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 297 A C 2.383 179.937 177.584 -0.049 0.000 1.169 297 A CA 2.393 54.435 52.037 0.008 0.000 0.635 297 A CB -1.355 17.675 19.000 0.050 0.000 0.810 297 A HN 0.837 nan 8.150 nan 0.000 0.446 298 T N -2.102 112.361 114.554 -0.151 0.000 2.915 298 T HA -0.092 4.257 4.350 -0.000 0.000 0.269 298 T C 1.316 175.792 174.700 -0.374 0.000 1.071 298 T CA 1.629 63.426 62.100 -0.505 0.000 1.132 298 T CB -0.293 68.266 68.868 -0.515 0.000 0.878 298 T HN 0.624 nan 8.240 nan 0.000 0.479 299 E N 0.617 120.727 120.200 -0.150 0.000 2.474 299 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 299 E C 0.659 177.247 176.600 -0.019 0.000 1.041 299 E CA -0.174 56.181 56.400 -0.076 0.000 0.874 299 E CB 0.278 29.948 29.700 -0.050 0.000 0.914 299 E HN 0.686 nan 8.360 nan 0.000 0.498 300 E N 0.331 120.530 120.200 -0.002 0.000 2.410 300 E HA 0.225 4.575 4.350 -0.000 0.000 0.255 300 E C 0.425 177.057 176.600 0.053 0.000 1.194 300 E CA -0.166 56.245 56.400 0.018 0.000 0.955 300 E CB 0.653 30.362 29.700 0.016 0.000 0.988 300 E HN 0.136 nan 8.360 nan 0.000 0.461 301 G N 0.661 109.418 108.800 -0.072 0.000 2.568 301 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 301 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 301 G C -2.479 172.054 174.900 -0.611 0.000 1.347 301 G CA -1.117 43.794 45.100 -0.315 0.000 1.039 301 G HN 0.288 nan 8.290 nan 0.000 0.523 302 P HA 0.164 nan 4.420 nan 0.000 0.269 302 P C -0.249 177.132 177.300 0.135 0.000 1.217 302 P CA -0.040 62.867 63.100 -0.321 0.000 0.783 302 P CB 0.528 32.143 31.700 -0.141 0.000 0.898 303 L N 1.252 122.771 121.223 0.493 0.000 2.421 303 L HA 0.249 4.589 4.340 -0.000 0.000 0.263 303 L C 1.122 178.112 176.870 0.200 0.000 1.122 303 L CA -0.792 54.251 54.840 0.340 0.000 0.804 303 L CB 0.267 42.506 42.059 0.299 0.000 1.150 303 L HN 0.277 nan 8.230 nan 0.000 0.457 304 E N 1.672 121.972 120.200 0.166 0.000 2.392 304 E HA 0.049 4.399 4.350 -0.000 0.000 0.264 304 E C -1.647 174.947 176.600 -0.011 0.000 1.024 304 E CA -1.528 54.882 56.400 0.016 0.000 0.903 304 E CB 0.773 30.365 29.700 -0.180 0.000 0.963 304 E HN 0.308 nan 8.360 nan 0.000 0.432 305 P HA -0.249 nan 4.420 nan 0.000 0.217 305 P C 1.011 178.305 177.300 -0.010 0.000 1.158 305 P CA 2.352 65.448 63.100 -0.007 0.000 0.887 305 P CB 0.167 31.868 31.700 0.002 0.000 0.792 306 A N -1.078 121.721 122.820 -0.035 0.000 1.978 306 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 306 A C 2.292 179.863 177.584 -0.022 0.000 1.170 306 A CA 1.860 53.876 52.037 -0.036 0.000 0.636 306 A CB -1.571 17.388 19.000 -0.068 0.000 0.810 306 A HN 0.091 nan 8.150 nan 0.000 0.448 307 V N -0.822 119.087 119.914 -0.010 0.000 2.535 307 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 307 V C 2.518 178.691 176.094 0.131 0.000 1.045 307 V CA 1.520 63.840 62.300 0.034 0.000 1.058 307 V CB -0.431 31.464 31.823 0.119 0.000 0.689 307 V HN 0.354 nan 8.190 nan 0.000 0.461 308 V N 0.270 120.255 119.914 0.118 0.000 2.332 308 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 308 V C 2.638 178.865 176.094 0.221 0.000 1.055 308 V CA 2.269 64.671 62.300 0.170 0.000 1.038 308 V CB -0.597 31.168 31.823 -0.097 0.000 0.651 308 V HN 0.569 nan 8.190 nan 0.000 0.450 309 E N 0.808 121.078 120.200 0.117 0.000 2.077 309 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 309 E C 2.161 178.815 176.600 0.089 0.000 0.989 309 E CA 1.690 58.150 56.400 0.101 0.000 0.800 309 E CB -0.563 29.169 29.700 0.053 0.000 0.746 309 E HN 0.504 nan 8.360 nan 0.000 0.452 310 A N -0.316 122.526 122.820 0.037 0.000 1.902 310 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 310 A C 2.126 179.690 177.584 -0.032 0.000 1.181 310 A CA 1.394 53.408 52.037 -0.038 0.000 0.623 310 A CB -0.963 17.956 19.000 -0.135 0.000 0.818 310 A HN 0.331 nan 8.150 nan 0.000 0.443 311 F N 0.674 120.636 119.950 0.021 0.000 2.216 311 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 311 F C 1.951 177.761 175.800 0.017 0.000 1.085 311 F CA 1.674 59.645 58.000 -0.049 0.000 1.326 311 F CB -0.292 38.615 39.000 -0.154 0.000 1.027 311 F HN 0.232 nan 8.300 nan 0.000 0.497 312 D N -0.556 120.018 120.400 0.290 0.000 2.149 312 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 312 D C 2.208 178.641 176.300 0.220 0.000 0.972 312 D CA 0.980 55.154 54.000 0.290 0.000 0.835 312 D CB -0.432 40.524 40.800 0.260 0.000 0.966 312 D HN 0.345 nan 8.370 nan 0.000 0.476 313 Q N 0.291 120.167 119.800 0.126 0.000 2.124 313 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 313 Q C 2.161 178.183 176.000 0.037 0.000 0.977 313 Q CA 1.300 57.136 55.803 0.055 0.000 0.850 313 Q CB -0.073 28.677 28.738 0.019 0.000 0.901 313 Q HN 0.213 nan 8.270 nan 0.000 0.429 314 A N 1.369 124.228 122.820 0.065 0.000 1.858 314 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 314 A C 1.780 179.422 177.584 0.096 0.000 1.190 314 A CA 1.199 53.273 52.037 0.061 0.000 0.617 314 A CB -1.310 17.730 19.000 0.066 0.000 0.827 314 A HN 0.750 nan 8.150 nan 0.000 0.443 315 W N 1.267 122.558 121.300 -0.016 0.000 2.335 315 W HA -0.244 4.416 4.660 -0.000 0.000 0.311 315 W C 1.434 177.954 176.519 0.002 0.000 1.213 315 W CA 1.940 59.269 57.345 -0.027 0.000 1.274 315 W CB -0.438 29.012 29.460 -0.017 0.000 1.148 315 W HN 0.384 nan 8.180 nan 0.000 0.498 316 N N 0.645 119.194 118.700 -0.251 0.000 2.205 316 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 316 N C 1.826 177.153 175.510 -0.304 0.000 1.015 316 N CA 2.066 54.896 53.050 -0.367 0.000 0.862 316 N CB -0.929 37.471 38.487 -0.146 0.000 0.986 316 N HN 0.321 nan 8.380 nan 0.000 0.429 317 M N 0.014 119.495 119.600 -0.197 0.000 2.229 317 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 317 M C 1.798 178.026 176.300 -0.120 0.000 1.063 317 M CA 1.139 56.336 55.300 -0.171 0.000 1.114 317 M CB 0.068 32.608 32.600 -0.100 0.000 1.387 317 M HN 0.100 nan 8.290 nan 0.000 0.420 318 V N -3.998 115.810 119.914 -0.176 0.000 3.644 318 V HA 0.316 4.435 4.120 -0.000 0.000 0.267 318 V C 2.138 178.027 176.094 -0.341 0.000 1.277 318 V CA 0.696 62.888 62.300 -0.181 0.000 1.096 318 V CB -0.883 30.821 31.823 -0.198 0.000 0.828 318 V HN 0.257 nan 8.190 nan 0.000 0.446 319 A N 2.321 124.742 122.820 -0.665 0.000 1.927 319 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 319 A C 2.222 179.610 177.584 -0.326 0.000 1.185 319 A CA 2.519 53.972 52.037 -0.974 0.000 0.639 319 A CB -1.243 17.006 19.000 -1.253 0.000 0.820 319 A HN 0.987 nan 8.150 nan 0.000 0.451 320 H N 0.120 119.031 119.070 -0.264 0.000 2.521 320 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 320 H C 0.874 176.177 175.328 -0.042 0.000 1.034 320 H CA 1.323 57.302 56.048 -0.115 0.000 1.278 320 H CB -0.327 29.376 29.762 -0.098 0.000 1.386 320 H HN 0.764 nan 8.280 nan 0.000 0.567 321 E N -0.012 119.860 120.200 -0.546 0.000 2.789 321 E HA 0.168 4.518 4.350 -0.000 0.000 0.208 321 E C -0.409 176.115 176.600 -0.127 0.000 0.988 321 E CA -0.537 55.669 56.400 -0.324 0.000 1.092 321 E CB -0.714 28.746 29.700 -0.400 0.000 1.066 321 E HN 0.162 nan 8.360 nan 0.000 0.465 322 C N 3.723 122.992 119.300 -0.052 0.000 2.596 322 C HA 0.175 4.635 4.460 -0.000 0.000 0.414 322 C C -1.619 173.404 174.990 0.055 0.000 1.396 322 C CA -1.222 57.852 59.018 0.094 0.000 1.698 322 C CB -0.110 27.800 27.740 0.283 0.000 2.572 322 C HN 0.422 nan 8.230 nan 0.000 0.604 323 P HA 0.158 nan 4.420 nan 0.000 0.274 323 P C -0.827 176.429 177.300 -0.073 0.000 1.231 323 P CA -0.063 63.003 63.100 -0.056 0.000 0.790 323 P CB 0.447 32.062 31.700 -0.141 0.000 0.951 324 N N 0.925 119.484 118.700 -0.235 0.000 2.497 324 N HA 0.020 4.760 4.740 -0.000 0.000 0.271 324 N C 1.081 176.349 175.510 -0.404 0.000 1.142 324 N CA -0.146 52.567 53.050 -0.562 0.000 0.965 324 N CB 0.005 37.832 38.487 -1.099 0.000 1.077 324 N HN 0.525 nan 8.380 nan 0.000 0.462 325 Y N 1.032 121.162 120.300 -0.282 0.000 2.509 325 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 325 Y C 0.039 176.008 175.900 0.115 0.000 1.133 325 Y CA -0.165 57.940 58.100 0.008 0.000 1.283 325 Y CB -0.410 38.145 38.460 0.157 0.000 1.001 325 Y HN 0.318 nan 8.280 nan 0.000 0.555 326 F N 0.124 119.965 119.950 -0.182 0.000 2.538 326 F HA 0.852 5.378 4.527 -0.000 0.000 0.325 326 F C -0.192 175.587 175.800 -0.035 0.000 1.066 326 F CA -2.185 55.741 58.000 -0.123 0.000 0.946 326 F CB 1.284 40.065 39.000 -0.364 0.000 1.199 326 F HN -0.294 nan 8.300 nan 0.000 0.473 327 R N 0.000 120.619 120.500 0.199 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.199 56.100 0.166 0.000 0.921 327 R CB 0.000 30.382 30.300 0.137 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535