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 2veg_1_A DATA FIRST_RESID 7 DATA SEQUENCE HAKTVICGII NVTPXXXXXX XXXFALEQAL QQARKLIAEG ASMLDIGGES DATA SEQUENCE XXXXXSYVEI EEEIQRVVPV IKAIRKESDV LISIDTWKSQ VAEAALAAGA DATA SEQUENCE DLVNDITGLM GDEKMPHVVA EARAQVVIMF NPVMARPQHP SSLIFPHFGF DATA SEQUENCE XXAFTEXXLA DFETLPIEEL MEAFFERALA RAAEAGIAPE NILLDPGIGF DATA SEQUENCE GLTKKENLLL LRDLDKLHQK GYPIFLGVSR KRFVINILEE NGFEVNPETE DATA SEQUENCE LGFRNRDTAS AHVTSIAARQ GVEVVRVHDV ASHRMAVEIA SAIRLAD 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.331 175.328 0.005 0.000 0.993 7 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 7 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 8 A N 1.015 123.937 122.820 0.170 0.000 2.327 8 A HA 0.480 4.800 4.320 -0.000 0.000 0.283 8 A C -0.031 177.606 177.584 0.089 0.000 1.127 8 A CA -0.591 51.503 52.037 0.094 0.000 0.810 8 A CB 0.079 19.125 19.000 0.076 0.000 1.066 8 A HN 0.605 nan 8.150 nan 0.000 0.492 9 K N 1.436 121.873 120.400 0.061 0.000 2.397 9 K HA 0.152 4.472 4.320 -0.000 0.000 0.265 9 K C -0.395 176.232 176.600 0.046 0.000 0.982 9 K CA 0.061 56.378 56.287 0.051 0.000 0.931 9 K CB -0.236 32.287 32.500 0.039 0.000 0.943 9 K HN 0.458 nan 8.250 nan 0.000 0.501 10 T N 1.801 116.378 114.554 0.038 0.000 2.849 10 T HA -0.014 4.336 4.350 -0.000 0.000 0.289 10 T C 0.183 174.893 174.700 0.018 0.000 1.010 10 T CA -0.282 61.833 62.100 0.025 0.000 1.161 10 T CB 0.125 69.003 68.868 0.016 0.000 0.989 10 T HN 0.359 nan 8.240 nan 0.000 0.523 11 V N 5.591 125.514 119.914 0.014 0.000 2.614 11 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 11 V C 0.632 176.710 176.094 -0.026 0.000 1.049 11 V CA -0.356 61.949 62.300 0.009 0.000 1.038 11 V CB 0.798 32.640 31.823 0.031 0.000 0.980 11 V HN 0.696 nan 8.190 nan 0.000 0.481 12 I N 4.651 125.206 120.570 -0.025 0.000 2.315 12 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 12 I C -0.011 176.071 176.117 -0.058 0.000 1.006 12 I CA 0.016 61.281 61.300 -0.058 0.000 1.265 12 I CB 1.141 39.124 38.000 -0.029 0.000 1.387 12 I HN 0.590 nan 8.210 nan 0.000 0.475 13 C N 6.339 125.573 119.300 -0.110 0.000 2.251 13 C HA 0.723 5.183 4.460 -0.000 0.000 0.323 13 C C 0.773 175.703 174.990 -0.101 0.000 1.241 13 C CA -0.364 58.614 59.018 -0.068 0.000 1.601 13 C CB -0.594 27.119 27.740 -0.046 0.000 2.251 13 C HN 0.929 nan 8.230 nan 0.000 0.488 14 G N 6.070 114.835 108.800 -0.059 0.000 2.372 14 G HA2 0.547 4.507 3.960 -0.000 0.000 0.283 14 G HA3 0.547 4.507 3.960 -0.000 0.000 0.283 14 G C -0.461 174.400 174.900 -0.065 0.000 1.177 14 G CA -0.473 44.585 45.100 -0.069 0.000 0.842 14 G HN 0.864 nan 8.290 nan 0.000 0.503 15 I N 2.202 122.703 120.570 -0.116 0.000 2.395 15 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 15 I C -0.211 175.891 176.117 -0.026 0.000 1.023 15 I CA -0.368 60.870 61.300 -0.104 0.000 1.350 15 I CB 1.340 39.172 38.000 -0.280 0.000 1.409 15 I HN 0.107 nan 8.210 nan 0.000 0.507 16 I N 5.831 126.403 120.570 0.003 0.000 2.448 16 I HA 0.284 4.454 4.170 -0.000 0.000 0.281 16 I C -0.762 175.376 176.117 0.035 0.000 1.027 16 I CA -0.497 60.816 61.300 0.022 0.000 1.111 16 I CB 1.035 39.043 38.000 0.013 0.000 1.236 16 I HN 0.528 nan 8.210 nan 0.000 0.452 17 N N 5.680 124.412 118.700 0.053 0.000 2.457 17 N HA 0.290 5.030 4.740 -0.000 0.000 0.250 17 N C -0.291 175.252 175.510 0.055 0.000 0.982 17 N CA -0.324 52.764 53.050 0.063 0.000 0.941 17 N CB 2.821 41.362 38.487 0.090 0.000 1.120 17 N HN 0.241 nan 8.380 nan 0.000 0.505 18 V N 2.091 122.032 119.914 0.045 0.000 2.470 18 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 18 V C 1.067 177.195 176.094 0.057 0.000 1.040 18 V CA -0.479 61.846 62.300 0.042 0.000 1.008 18 V CB 0.315 32.157 31.823 0.030 0.000 0.990 18 V HN 0.638 nan 8.190 nan 0.000 0.477 19 T N 4.471 119.066 114.554 0.069 0.000 2.780 19 T HA 0.483 4.833 4.350 -0.000 0.000 0.294 19 T C -1.864 172.884 174.700 0.081 0.000 0.949 19 T CA -1.393 60.756 62.100 0.081 0.000 1.074 19 T CB 0.977 69.904 68.868 0.098 0.000 0.910 19 T HN 0.506 nan 8.240 nan 0.000 0.501 31 A N 1.313 124.259 122.820 0.211 0.000 1.978 31 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 31 A C 1.888 179.420 177.584 -0.087 0.000 1.170 31 A CA 2.099 54.174 52.037 0.064 0.000 0.636 31 A CB -0.937 18.154 19.000 0.151 0.000 0.810 31 A HN 0.618 nan 8.150 nan 0.000 0.448 32 L N -0.444 120.745 121.223 -0.057 0.000 2.044 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 32 L C 2.142 178.942 176.870 -0.116 0.000 1.075 32 L CA 2.723 57.527 54.840 -0.060 0.000 0.747 32 L CB -0.556 41.492 42.059 -0.019 0.000 0.903 32 L HN 0.348 nan 8.230 nan 0.000 0.435 33 E N -0.303 119.793 120.200 -0.174 0.000 2.204 33 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 33 E C 2.178 178.619 176.600 -0.264 0.000 0.989 33 E CA 1.549 57.835 56.400 -0.190 0.000 0.824 33 E CB -0.255 29.344 29.700 -0.169 0.000 0.756 33 E HN 0.762 nan 8.360 nan 0.000 0.477 34 Q N -0.606 118.942 119.800 -0.421 0.000 2.123 34 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 34 Q C 1.954 177.850 176.000 -0.173 0.000 0.966 34 Q CA 1.548 57.128 55.803 -0.373 0.000 0.845 34 Q CB -0.254 28.136 28.738 -0.581 0.000 0.907 34 Q HN 0.249 nan 8.270 nan 0.000 0.439 35 A N 0.618 123.360 122.820 -0.130 0.000 1.929 35 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 35 A C 1.982 179.535 177.584 -0.051 0.000 1.176 35 A CA 0.983 52.982 52.037 -0.063 0.000 0.628 35 A CB -0.642 18.336 19.000 -0.037 0.000 0.816 35 A HN 0.474 nan 8.150 nan 0.000 0.444 36 L N 0.198 121.383 121.223 -0.063 0.000 2.079 36 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 36 L C 2.461 179.303 176.870 -0.046 0.000 1.081 36 L CA 2.518 57.330 54.840 -0.047 0.000 0.752 36 L CB -0.865 41.165 42.059 -0.048 0.000 0.896 36 L HN 0.641 nan 8.230 nan 0.000 0.433 37 Q N -1.291 118.469 119.800 -0.066 0.000 2.079 37 Q HA -0.280 4.060 4.340 -0.000 0.000 0.200 37 Q C 2.216 178.198 176.000 -0.031 0.000 0.974 37 Q CA 1.788 57.560 55.803 -0.053 0.000 0.840 37 Q CB -0.032 28.662 28.738 -0.074 0.000 0.898 37 Q HN 0.545 nan 8.270 nan 0.000 0.430 38 Q N 0.249 120.032 119.800 -0.029 0.000 2.124 38 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 38 Q C 1.780 177.780 176.000 -0.000 0.000 0.977 38 Q CA 1.845 57.645 55.803 -0.006 0.000 0.850 38 Q CB -0.447 28.293 28.738 0.003 0.000 0.901 38 Q HN 0.473 nan 8.270 nan 0.000 0.429 39 A N 0.440 123.256 122.820 -0.007 0.000 1.865 39 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 39 A C 2.112 179.695 177.584 -0.001 0.000 1.191 39 A CA 1.765 53.800 52.037 -0.003 0.000 0.623 39 A CB -0.586 18.409 19.000 -0.007 0.000 0.826 39 A HN 0.414 nan 8.150 nan 0.000 0.444 40 R N -0.520 119.977 120.500 -0.005 0.000 2.096 40 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 40 R C 2.440 178.741 176.300 0.002 0.000 1.139 40 R CA 1.918 58.016 56.100 -0.003 0.000 0.952 40 R CB -0.305 29.990 30.300 -0.007 0.000 0.854 40 R HN 0.594 nan 8.270 nan 0.000 0.436 41 K N 0.860 121.262 120.400 0.004 0.000 2.026 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 41 K C 2.053 178.662 176.600 0.016 0.000 1.048 41 K CA 1.364 57.657 56.287 0.011 0.000 0.929 41 K CB -0.061 32.447 32.500 0.014 0.000 0.713 41 K HN 0.146 nan 8.250 nan 0.000 0.439 42 L N 0.645 121.877 121.223 0.015 0.000 2.056 42 L HA -0.163 4.176 4.340 -0.000 0.000 0.207 42 L C 2.472 179.350 176.870 0.012 0.000 1.078 42 L CA 0.895 55.744 54.840 0.016 0.000 0.749 42 L CB -0.420 41.645 42.059 0.011 0.000 0.901 42 L HN 0.188 nan 8.230 nan 0.000 0.433 43 I N 0.463 121.038 120.570 0.009 0.000 2.127 43 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 43 I C 2.800 178.923 176.117 0.010 0.000 1.075 43 I CA 1.448 62.753 61.300 0.009 0.000 1.334 43 I CB -0.443 37.560 38.000 0.006 0.000 1.040 43 I HN 0.204 nan 8.210 nan 0.000 0.405 44 A N -0.145 122.681 122.820 0.010 0.000 2.019 44 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 44 A C 2.108 179.700 177.584 0.014 0.000 1.164 44 A CA 1.618 53.661 52.037 0.011 0.000 0.644 44 A CB -0.556 18.450 19.000 0.009 0.000 0.805 44 A HN 0.502 nan 8.150 nan 0.000 0.449 45 E N -1.835 118.375 120.200 0.017 0.000 2.478 45 E HA 0.254 4.604 4.350 -0.000 0.000 0.194 45 E C 0.883 177.495 176.600 0.021 0.000 1.045 45 E CA 0.302 56.715 56.400 0.022 0.000 0.868 45 E CB 0.017 29.735 29.700 0.029 0.000 0.885 45 E HN 0.729 nan 8.360 nan 0.000 0.505 46 G N 1.040 109.850 108.800 0.017 0.000 2.181 46 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.152 46 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.152 46 G C 0.080 174.988 174.900 0.013 0.000 1.026 46 G CA -0.189 44.920 45.100 0.016 0.000 0.699 46 G HN 0.355 nan 8.290 nan 0.000 0.497 47 A N 0.198 123.024 122.820 0.010 0.000 2.450 47 A HA 0.701 5.021 4.320 -0.000 0.000 0.255 47 A C 1.351 178.940 177.584 0.009 0.000 1.096 47 A CA 0.932 52.972 52.037 0.004 0.000 0.778 47 A CB 0.468 19.468 19.000 0.001 0.000 1.031 47 A HN 1.136 nan 8.150 nan 0.000 0.494 48 S N 1.951 117.658 115.700 0.011 0.000 2.535 48 S HA 0.259 4.729 4.470 -0.000 0.000 0.214 48 S C 0.393 175.008 174.600 0.024 0.000 0.980 48 S CA 0.136 58.346 58.200 0.018 0.000 0.907 48 S CB -0.095 63.117 63.200 0.021 0.000 0.790 48 S HN 0.819 nan 8.310 nan 0.000 0.510 49 M N 1.106 120.721 119.600 0.025 0.000 2.569 49 M HA 0.521 5.001 4.480 -0.000 0.000 0.279 49 M C -2.434 173.884 176.300 0.030 0.000 1.253 49 M CA -0.789 54.534 55.300 0.038 0.000 0.867 49 M CB 1.826 34.469 32.600 0.071 0.000 1.727 49 M HN 0.044 nan 8.290 nan 0.000 0.467 50 L N 1.801 123.044 121.223 0.034 0.000 2.381 50 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 50 L C -1.444 175.451 176.870 0.041 0.000 0.997 50 L CA -0.745 54.110 54.840 0.025 0.000 0.818 50 L CB 2.197 44.264 42.059 0.014 0.000 1.310 50 L HN 0.630 nan 8.230 nan 0.000 0.416 51 D N 2.958 123.383 120.400 0.042 0.000 2.414 51 D HA 0.430 5.070 4.640 -0.000 0.000 0.232 51 D C -0.859 175.462 176.300 0.034 0.000 1.070 51 D CA -0.285 53.749 54.000 0.058 0.000 0.839 51 D CB 1.011 41.877 40.800 0.111 0.000 1.079 51 D HN 0.129 nan 8.370 nan 0.000 0.521 52 I N 3.096 123.681 120.570 0.025 0.000 2.339 52 I HA 0.577 4.746 4.170 -0.000 0.000 0.290 52 I C 0.859 176.989 176.117 0.021 0.000 0.994 52 I CA -0.664 60.648 61.300 0.019 0.000 1.191 52 I CB 1.010 39.016 38.000 0.010 0.000 1.343 52 I HN 0.385 nan 8.210 nan 0.000 0.458 53 G N 2.857 111.675 108.800 0.031 0.000 2.524 53 G HA2 0.617 4.577 3.960 -0.000 0.000 0.310 53 G HA3 0.617 4.577 3.960 -0.000 0.000 0.310 53 G C -0.018 174.904 174.900 0.036 0.000 1.279 53 G CA -0.579 44.543 45.100 0.037 0.000 0.974 53 G HN 0.776 nan 8.290 nan 0.000 0.484 54 G N -0.103 108.714 108.800 0.028 0.000 4.596 54 G HA2 0.280 4.240 3.960 -0.000 0.000 0.276 54 G HA3 0.280 4.240 3.960 -0.000 0.000 0.276 54 G C 0.054 174.971 174.900 0.030 0.000 1.013 54 G CA -0.259 44.858 45.100 0.028 0.000 0.778 54 G HN 0.660 nan 8.290 nan 0.000 0.389 55 E N 1.460 121.685 120.200 0.042 0.000 2.360 55 E HA 0.502 4.851 4.350 -0.000 0.000 0.269 55 E C 0.222 176.869 176.600 0.078 0.000 1.022 55 E CA 0.268 56.700 56.400 0.053 0.000 0.887 55 E CB 0.430 30.183 29.700 0.088 0.000 0.990 55 E HN 0.140 nan 8.360 nan 0.000 0.426 63 Y N 1.444 121.740 120.300 -0.008 0.000 2.219 63 Y HA -0.239 4.311 4.550 -0.000 0.000 0.283 63 Y C 2.546 178.449 175.900 0.005 0.000 1.191 63 Y CA 1.620 59.713 58.100 -0.012 0.000 1.199 63 Y CB -0.314 38.134 38.460 -0.021 0.000 0.972 63 Y HN 0.593 nan 8.280 nan 0.000 0.527 64 V N -0.153 119.862 119.914 0.170 0.000 2.358 64 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 64 V C 1.859 178.002 176.094 0.082 0.000 1.047 64 V CA 2.066 64.429 62.300 0.104 0.000 1.035 64 V CB -0.430 31.442 31.823 0.081 0.000 0.658 64 V HN 0.373 nan 8.190 nan 0.000 0.452 65 E N -0.162 120.088 120.200 0.083 0.000 2.072 65 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 65 E C 2.096 178.724 176.600 0.047 0.000 0.982 65 E CA 1.102 57.540 56.400 0.064 0.000 0.803 65 E CB -0.195 29.549 29.700 0.074 0.000 0.755 65 E HN 0.531 nan 8.360 nan 0.000 0.453 66 I N 0.934 121.548 120.570 0.072 0.000 2.163 66 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 66 I C 2.465 178.612 176.117 0.049 0.000 1.085 66 I CA 1.330 62.668 61.300 0.064 0.000 1.347 66 I CB -0.042 38.033 38.000 0.125 0.000 1.044 66 I HN 0.086 nan 8.210 nan 0.000 0.408 67 E N 1.122 121.360 120.200 0.063 0.000 2.072 67 E HA -0.223 4.126 4.350 -0.000 0.000 0.191 67 E C 1.980 178.597 176.600 0.029 0.000 0.985 67 E CA 1.589 58.013 56.400 0.039 0.000 0.801 67 E CB -0.104 29.619 29.700 0.037 0.000 0.750 67 E HN 0.437 nan 8.360 nan 0.000 0.452 68 E N 0.068 120.288 120.200 0.034 0.000 2.072 68 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 68 E C 2.047 178.660 176.600 0.022 0.000 0.985 68 E CA 1.101 57.519 56.400 0.030 0.000 0.801 68 E CB -0.110 29.612 29.700 0.036 0.000 0.750 68 E HN 0.409 nan 8.360 nan 0.000 0.452 69 E N 0.905 121.113 120.200 0.014 0.000 2.077 69 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 69 E C 2.064 178.664 176.600 -0.000 0.000 0.989 69 E CA 0.901 57.301 56.400 0.001 0.000 0.800 69 E CB -0.034 29.649 29.700 -0.028 0.000 0.746 69 E HN 0.195 nan 8.360 nan 0.000 0.452 70 I N 0.753 121.324 120.570 0.002 0.000 2.163 70 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 70 I C 2.350 178.471 176.117 0.007 0.000 1.085 70 I CA 0.989 62.291 61.300 0.003 0.000 1.347 70 I CB -0.105 37.899 38.000 0.007 0.000 1.044 70 I HN 0.177 nan 8.210 nan 0.000 0.408 71 Q N 0.128 119.935 119.800 0.012 0.000 2.369 71 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 71 Q C 2.111 178.122 176.000 0.017 0.000 0.963 71 Q CA 1.014 56.825 55.803 0.014 0.000 0.894 71 Q CB -0.178 28.570 28.738 0.016 0.000 0.965 71 Q HN 0.445 nan 8.270 nan 0.000 0.475 72 R N -0.550 119.960 120.500 0.018 0.000 2.052 72 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 72 R C 2.253 178.562 176.300 0.014 0.000 1.145 72 R CA 1.596 57.708 56.100 0.021 0.000 0.952 72 R CB -0.221 30.094 30.300 0.026 0.000 0.847 72 R HN 0.275 nan 8.270 nan 0.000 0.431 73 V N -2.013 117.906 119.914 0.008 0.000 2.488 73 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 73 V C 2.116 178.211 176.094 0.002 0.000 1.046 73 V CA 1.054 63.356 62.300 0.005 0.000 1.053 73 V CB -0.474 31.349 31.823 -0.000 0.000 0.679 73 V HN 0.016 nan 8.190 nan 0.000 0.458 74 V N 1.286 121.202 119.914 0.002 0.000 2.255 74 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 74 V C 0.523 176.618 176.094 0.001 0.000 1.051 74 V CA 3.079 65.380 62.300 0.001 0.000 1.018 74 V CB -1.601 30.223 31.823 0.001 0.000 0.641 74 V HN 0.508 nan 8.190 nan 0.000 0.445 75 P HA -0.095 nan 4.420 nan 0.000 0.217 75 P C 1.862 179.161 177.300 -0.001 0.000 1.150 75 P CA 1.187 64.288 63.100 0.002 0.000 0.832 75 P CB -0.062 31.642 31.700 0.006 0.000 0.787 76 V N -0.147 119.766 119.914 -0.002 0.000 2.261 76 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 76 V C 2.400 178.492 176.094 -0.005 0.000 1.047 76 V CA 1.634 63.931 62.300 -0.006 0.000 1.015 76 V CB -1.114 30.706 31.823 -0.005 0.000 0.642 76 V HN 0.024 nan 8.190 nan 0.000 0.446 77 I N -0.311 120.258 120.570 -0.002 0.000 2.113 77 I HA -0.363 3.806 4.170 -0.000 0.000 0.242 77 I C 2.614 178.730 176.117 -0.002 0.000 1.064 77 I CA 1.945 63.244 61.300 -0.002 0.000 1.320 77 I CB -0.487 37.512 38.000 -0.002 0.000 1.028 77 I HN 0.305 nan 8.210 nan 0.000 0.406 78 K N 0.580 120.979 120.400 -0.002 0.000 2.063 78 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 78 K C 2.237 178.836 176.600 -0.003 0.000 1.048 78 K CA 1.632 57.917 56.287 -0.002 0.000 0.928 78 K CB -0.291 32.208 32.500 -0.001 0.000 0.713 78 K HN 0.364 nan 8.250 nan 0.000 0.442 79 A N 1.330 124.147 122.820 -0.004 0.000 1.930 79 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 79 A C 2.106 179.686 177.584 -0.006 0.000 1.175 79 A CA 1.111 53.145 52.037 -0.006 0.000 0.627 79 A CB -0.496 18.498 19.000 -0.010 0.000 0.815 79 A HN 0.160 nan 8.150 nan 0.000 0.443 80 I N -1.176 119.390 120.570 -0.006 0.000 2.179 80 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 80 I C 2.650 178.766 176.117 -0.002 0.000 1.088 80 I CA 1.442 62.740 61.300 -0.004 0.000 1.357 80 I CB -0.286 37.712 38.000 -0.003 0.000 1.051 80 I HN 0.184 nan 8.210 nan 0.000 0.409 81 R N 1.718 122.217 120.500 -0.001 0.000 2.117 81 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 81 R C 2.036 178.335 176.300 -0.001 0.000 1.143 81 R CA 1.612 57.711 56.100 -0.001 0.000 0.968 81 R CB -0.475 29.824 30.300 -0.001 0.000 0.863 81 R HN 0.301 nan 8.270 nan 0.000 0.444 82 K N 0.008 120.407 120.400 -0.002 0.000 2.152 82 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 82 K C 1.411 178.010 176.600 -0.001 0.000 1.048 82 K CA 1.897 58.184 56.287 -0.001 0.000 0.933 82 K CB -0.028 32.470 32.500 -0.002 0.000 0.721 82 K HN 0.545 nan 8.250 nan 0.000 0.447 83 E N -0.755 119.444 120.200 -0.002 0.000 2.526 83 E HA 0.125 4.475 4.350 -0.000 0.000 0.208 83 E C -0.124 176.476 176.600 0.000 0.000 0.997 83 E CA -0.282 56.117 56.400 -0.001 0.000 0.961 83 E CB 1.001 30.700 29.700 -0.002 0.000 1.030 83 E HN -0.095 nan 8.360 nan 0.000 0.483 84 S N -0.172 115.529 115.700 0.001 0.000 2.535 84 S HA 0.167 4.637 4.470 -0.000 0.000 0.272 84 S C -1.087 173.515 174.600 0.003 0.000 1.149 84 S CA -0.665 57.536 58.200 0.002 0.000 0.888 84 S CB 1.639 64.840 63.200 0.002 0.000 1.110 84 S HN 0.036 nan 8.310 nan 0.000 0.463 85 D N 1.729 122.131 120.400 0.004 0.000 2.340 85 D HA 0.090 4.729 4.640 -0.000 0.000 0.220 85 D C 0.840 177.144 176.300 0.007 0.000 1.039 85 D CA 0.294 54.297 54.000 0.005 0.000 0.866 85 D CB 0.333 41.137 40.800 0.005 0.000 0.913 85 D HN 0.343 nan 8.370 nan 0.000 0.523 86 V N 1.585 121.504 119.914 0.008 0.000 2.752 86 V HA -0.142 3.977 4.120 -0.000 0.000 0.306 86 V C 0.427 176.528 176.094 0.013 0.000 1.099 86 V CA -0.105 62.202 62.300 0.011 0.000 1.240 86 V CB 0.248 32.078 31.823 0.010 0.000 0.887 86 V HN 0.061 nan 8.190 nan 0.000 0.499 87 L N 7.522 128.755 121.223 0.018 0.000 2.559 87 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 87 L C 0.129 177.011 176.870 0.021 0.000 1.205 87 L CA 0.580 55.432 54.840 0.020 0.000 0.907 87 L CB 0.127 42.203 42.059 0.029 0.000 1.153 87 L HN 0.538 nan 8.230 nan 0.000 0.490 88 I N 2.728 123.307 120.570 0.014 0.000 2.433 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 88 I C 0.049 176.170 176.117 0.006 0.000 1.001 88 I CA -0.105 61.203 61.300 0.012 0.000 1.119 88 I CB 2.027 40.031 38.000 0.006 0.000 1.289 88 I HN 0.504 nan 8.210 nan 0.000 0.438 89 S N 6.285 121.991 115.700 0.010 0.000 2.475 89 S HA 0.532 5.002 4.470 -0.000 0.000 0.298 89 S C -0.709 173.883 174.600 -0.013 0.000 1.119 89 S CA -0.581 57.612 58.200 -0.012 0.000 1.085 89 S CB 1.084 64.282 63.200 -0.004 0.000 1.028 89 S HN 0.437 nan 8.310 nan 0.000 0.489 90 I N 4.269 124.822 120.570 -0.028 0.000 2.297 90 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 90 I C -0.464 175.634 176.117 -0.032 0.000 1.033 90 I CA -0.290 60.996 61.300 -0.024 0.000 1.253 90 I CB 0.818 38.804 38.000 -0.023 0.000 1.396 90 I HN 0.519 nan 8.210 nan 0.000 0.476 91 D N 5.861 126.253 120.400 -0.013 0.000 2.402 91 D HA 0.276 4.915 4.640 -0.000 0.000 0.235 91 D C -0.697 175.597 176.300 -0.010 0.000 1.226 91 D CA 0.440 54.440 54.000 0.000 0.000 0.918 91 D CB 0.161 40.984 40.800 0.037 0.000 1.043 91 D HN 0.599 nan 8.370 nan 0.000 0.506 92 T N 3.580 118.117 114.554 -0.028 0.000 2.957 92 T HA 0.299 4.649 4.350 -0.000 0.000 0.336 92 T C -0.212 174.465 174.700 -0.037 0.000 1.462 92 T CA -0.779 61.258 62.100 -0.104 0.000 1.073 92 T CB 0.436 69.228 68.868 -0.127 0.000 1.319 92 T HN 0.410 nan 8.240 nan 0.000 0.485 93 W N 2.792 124.055 121.300 -0.061 0.000 3.127 93 W HA 0.428 5.088 4.660 -0.000 0.000 0.344 93 W C -0.367 176.080 176.519 -0.119 0.000 1.151 93 W CA -0.666 56.614 57.345 -0.107 0.000 1.765 93 W CB -0.084 29.287 29.460 -0.149 0.000 1.085 93 W HN 0.366 nan 8.180 nan 0.000 0.596 94 K N 1.970 122.147 120.400 -0.371 0.000 2.234 94 K HA 0.144 4.464 4.320 -0.000 0.000 0.277 94 K C 1.368 177.991 176.600 0.039 0.000 1.038 94 K CA 0.181 56.349 56.287 -0.199 0.000 0.888 94 K CB 1.923 34.220 32.500 -0.338 0.000 1.091 94 K HN -0.087 nan 8.250 nan 0.000 0.467 95 S N 2.414 118.226 115.700 0.187 0.000 2.419 95 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 95 S C 1.432 176.094 174.600 0.103 0.000 1.016 95 S CA 1.012 59.298 58.200 0.143 0.000 0.974 95 S CB -0.110 63.200 63.200 0.183 0.000 0.786 95 S HN 0.567 nan 8.310 nan 0.000 0.492 96 Q N 0.964 120.832 119.800 0.113 0.000 2.230 96 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 96 Q C 2.256 178.281 176.000 0.040 0.000 0.963 96 Q CA 1.077 56.926 55.803 0.078 0.000 0.866 96 Q CB -0.507 28.287 28.738 0.093 0.000 0.931 96 Q HN 0.523 nan 8.270 nan 0.000 0.452 97 V N 0.448 120.372 119.914 0.017 0.000 2.379 97 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 97 V C 2.129 178.216 176.094 -0.011 0.000 1.044 97 V CA 1.621 63.912 62.300 -0.014 0.000 1.036 97 V CB -1.000 30.785 31.823 -0.063 0.000 0.664 97 V HN 0.393 nan 8.190 nan 0.000 0.453 98 A N -0.602 122.214 122.820 -0.007 0.000 1.969 98 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 98 A C 2.282 179.866 177.584 0.001 0.000 1.169 98 A CA 1.753 53.786 52.037 -0.006 0.000 0.635 98 A CB -0.406 18.594 19.000 -0.001 0.000 0.810 98 A HN 0.577 nan 8.150 nan 0.000 0.445 99 E N -0.149 120.059 120.200 0.014 0.000 2.047 99 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 99 E C 2.221 178.826 176.600 0.008 0.000 0.987 99 E CA 0.908 57.317 56.400 0.014 0.000 0.799 99 E CB -0.181 29.539 29.700 0.033 0.000 0.752 99 E HN 0.539 nan 8.360 nan 0.000 0.449 100 A N 1.147 123.972 122.820 0.008 0.000 1.898 100 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 100 A C 2.328 179.911 177.584 -0.001 0.000 1.181 100 A CA 1.716 53.755 52.037 0.004 0.000 0.620 100 A CB -0.555 18.447 19.000 0.004 0.000 0.819 100 A HN 0.366 nan 8.150 nan 0.000 0.442 101 A N -0.458 122.360 122.820 -0.003 0.000 1.930 101 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 101 A C 2.106 179.685 177.584 -0.008 0.000 1.175 101 A CA 1.400 53.433 52.037 -0.007 0.000 0.627 101 A CB -0.506 18.488 19.000 -0.011 0.000 0.815 101 A HN 0.444 nan 8.150 nan 0.000 0.443 102 L N -0.621 120.596 121.223 -0.009 0.000 2.072 102 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 102 L C 2.842 179.706 176.870 -0.009 0.000 1.079 102 L CA 1.033 55.866 54.840 -0.011 0.000 0.752 102 L CB -0.521 41.529 42.059 -0.016 0.000 0.906 102 L HN 0.331 nan 8.230 nan 0.000 0.436 103 A N -0.126 122.690 122.820 -0.007 0.000 2.245 103 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 103 A C 2.063 179.644 177.584 -0.004 0.000 1.171 103 A CA 1.728 53.762 52.037 -0.005 0.000 0.688 103 A CB -0.577 18.421 19.000 -0.002 0.000 0.781 103 A HN 0.435 nan 8.150 nan 0.000 0.479 104 A N -3.310 119.508 122.820 -0.004 0.000 2.508 104 A HA 0.514 4.833 4.320 -0.000 0.000 0.250 104 A C 1.406 178.988 177.584 -0.003 0.000 1.208 104 A CA 0.969 53.004 52.037 -0.003 0.000 0.960 104 A CB 0.162 19.160 19.000 -0.002 0.000 1.099 104 A HN 1.633 nan 8.150 nan 0.000 0.542 105 G N -1.444 107.354 108.800 -0.004 0.000 2.551 105 G HA2 0.262 4.222 3.960 -0.000 0.000 0.186 105 G HA3 0.262 4.222 3.960 -0.000 0.000 0.186 105 G C 0.541 175.438 174.900 -0.004 0.000 1.002 105 G CA 0.036 45.134 45.100 -0.003 0.000 0.723 105 G HN 1.425 nan 8.290 nan 0.000 0.481 106 A N 0.496 123.313 122.820 -0.006 0.000 2.425 106 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 106 A C 0.915 178.493 177.584 -0.010 0.000 1.077 106 A CA 1.054 53.087 52.037 -0.008 0.000 0.781 106 A CB 0.283 19.276 19.000 -0.012 0.000 1.020 106 A HN 0.209 nan 8.150 nan 0.000 0.494 107 D N -0.438 119.956 120.400 -0.011 0.000 2.455 107 D HA 0.226 4.866 4.640 -0.000 0.000 0.228 107 D C 0.258 176.545 176.300 -0.020 0.000 1.070 107 D CA 0.878 54.872 54.000 -0.011 0.000 0.881 107 D CB 0.282 41.080 40.800 -0.003 0.000 1.087 107 D HN 0.610 nan 8.370 nan 0.000 0.498 108 L N -2.457 118.748 121.223 -0.030 0.000 2.671 108 L HA 0.602 4.942 4.340 -0.000 0.000 0.259 108 L C -1.307 175.524 176.870 -0.066 0.000 1.021 108 L CA -1.116 53.694 54.840 -0.051 0.000 0.871 108 L CB 2.244 44.263 42.059 -0.066 0.000 1.472 108 L HN -0.428 nan 8.230 nan 0.000 0.410 109 V N 1.604 121.467 119.914 -0.084 0.000 2.370 109 V HA 0.394 4.513 4.120 -0.000 0.000 0.283 109 V C -0.427 175.574 176.094 -0.156 0.000 1.023 109 V CA -0.299 61.947 62.300 -0.089 0.000 0.857 109 V CB 1.219 33.008 31.823 -0.056 0.000 0.985 109 V HN 0.790 nan 8.190 nan 0.000 0.443 110 N N 3.342 121.939 118.700 -0.172 0.000 2.437 110 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 110 N C -0.870 174.566 175.510 -0.123 0.000 1.041 110 N CA -0.228 52.674 53.050 -0.246 0.000 0.940 110 N CB 0.893 39.208 38.487 -0.287 0.000 1.133 110 N HN 0.677 nan 8.380 nan 0.000 0.506 111 D N 3.628 123.961 120.400 -0.110 0.000 2.443 111 D HA 0.104 4.743 4.640 -0.000 0.000 0.221 111 D C 1.481 177.730 176.300 -0.084 0.000 1.097 111 D CA -0.595 53.385 54.000 -0.033 0.000 0.865 111 D CB 0.348 41.148 40.800 -0.000 0.000 1.034 111 D HN 0.642 nan 8.370 nan 0.000 0.511 112 I N 1.059 121.563 120.570 -0.110 0.000 3.241 112 I HA -0.045 4.125 4.170 -0.000 0.000 0.280 112 I C 1.062 176.898 176.117 -0.467 0.000 1.320 112 I CA 0.853 61.949 61.300 -0.340 0.000 1.413 112 I CB -0.400 37.342 38.000 -0.431 0.000 1.060 112 I HN 0.243 nan 8.210 nan 0.000 0.500 113 T N -2.493 111.907 114.554 -0.258 0.000 3.105 113 T HA 0.390 4.740 4.350 -0.000 0.000 0.253 113 T C 1.426 176.170 174.700 0.073 0.000 1.047 113 T CA 0.169 62.149 62.100 -0.199 0.000 0.944 113 T CB -0.034 68.655 68.868 -0.298 0.000 1.016 113 T HN 0.615 nan 8.240 nan 0.000 0.544 114 G N 2.208 111.049 108.800 0.068 0.000 2.395 114 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.300 114 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.300 114 G C 0.640 175.634 174.900 0.157 0.000 0.998 114 G CA 0.379 45.602 45.100 0.205 0.000 1.046 114 G HN 0.956 nan 8.290 nan 0.000 0.513 115 L N -3.737 117.522 121.223 0.061 0.000 5.081 115 L HA -0.267 4.073 4.340 -0.000 0.000 0.423 115 L C 2.084 178.934 176.870 -0.033 0.000 1.019 115 L CA 1.639 56.494 54.840 0.024 0.000 1.223 115 L CB -1.390 40.681 42.059 0.021 0.000 1.940 115 L HN 0.468 nan 8.230 nan 0.000 0.675 116 M N -1.156 118.395 119.600 -0.082 0.000 2.492 116 M HA 0.193 4.673 4.480 -0.000 0.000 0.255 116 M C 2.152 178.324 176.300 -0.213 0.000 1.139 116 M CA 1.524 56.692 55.300 -0.220 0.000 1.096 116 M CB -0.793 31.554 32.600 -0.421 0.000 1.360 116 M HN 0.286 nan 8.290 nan 0.000 0.480 117 G N 0.154 108.847 108.800 -0.178 0.000 2.421 117 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 117 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 117 G C 0.102 174.960 174.900 -0.070 0.000 1.143 117 G CA 0.505 45.433 45.100 -0.286 0.000 0.784 117 G HN 0.421 nan 8.290 nan 0.000 0.541 118 D N -1.127 119.330 120.400 0.095 0.000 2.855 118 D HA 0.194 4.834 4.640 -0.000 0.000 0.241 118 D C 0.778 177.187 176.300 0.182 0.000 1.277 118 D CA -0.552 53.615 54.000 0.279 0.000 0.918 118 D CB 1.475 42.528 40.800 0.421 0.000 1.462 118 D HN 0.075 nan 8.370 nan 0.000 0.559 119 E N 1.732 122.030 120.200 0.163 0.000 2.204 119 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 119 E C 0.824 177.482 176.600 0.097 0.000 0.990 119 E CA 0.930 57.384 56.400 0.090 0.000 0.821 119 E CB 0.439 30.175 29.700 0.061 0.000 0.750 119 E HN 0.447 nan 8.360 nan 0.000 0.477 120 K N -0.219 120.261 120.400 0.134 0.000 2.379 120 K HA 0.049 4.368 4.320 -0.000 0.000 0.194 120 K C 1.824 178.523 176.600 0.164 0.000 1.031 120 K CA 0.010 56.375 56.287 0.130 0.000 1.037 120 K CB 0.047 32.613 32.500 0.111 0.000 0.824 120 K HN -0.019 nan 8.250 nan 0.000 0.516 121 M N 2.658 122.351 119.600 0.154 0.000 2.088 121 M HA -0.151 4.329 4.480 -0.000 0.000 0.256 121 M C -1.304 175.051 176.300 0.093 0.000 1.071 121 M CA 1.837 57.210 55.300 0.122 0.000 1.097 121 M CB -0.955 31.713 32.600 0.114 0.000 1.315 121 M HN -0.103 nan 8.290 nan 0.000 0.406 122 P HA -0.223 nan 4.420 nan 0.000 0.216 122 P C 1.353 178.701 177.300 0.081 0.000 1.157 122 P CA 2.079 65.219 63.100 0.067 0.000 0.880 122 P CB -0.396 31.342 31.700 0.063 0.000 0.791 123 H N -0.649 118.436 119.070 0.025 0.000 2.321 123 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 123 H C 1.678 177.019 175.328 0.021 0.000 1.087 123 H CA 1.645 57.706 56.048 0.023 0.000 1.319 123 H CB -0.835 28.943 29.762 0.026 0.000 1.379 123 H HN -0.186 nan 8.280 nan 0.000 0.501 124 V N -0.120 119.792 119.914 -0.004 0.000 2.343 124 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 124 V C 2.556 178.597 176.094 -0.087 0.000 1.051 124 V CA 1.570 63.836 62.300 -0.056 0.000 1.036 124 V CB -0.481 31.376 31.823 0.055 0.000 0.654 124 V HN 0.372 nan 8.190 nan 0.000 0.451 125 V N 0.166 120.052 119.914 -0.047 0.000 2.307 125 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 125 V C 2.710 178.765 176.094 -0.066 0.000 1.045 125 V CA 1.822 64.095 62.300 -0.045 0.000 1.024 125 V CB -1.221 30.588 31.823 -0.024 0.000 0.651 125 V HN 0.537 nan 8.190 nan 0.000 0.449 126 A N -0.148 122.627 122.820 -0.075 0.000 1.892 126 A HA -0.329 3.990 4.320 -0.000 0.000 0.218 126 A C 2.279 179.790 177.584 -0.120 0.000 1.188 126 A CA 2.326 54.316 52.037 -0.078 0.000 0.631 126 A CB -0.644 18.324 19.000 -0.054 0.000 0.822 126 A HN 0.622 nan 8.150 nan 0.000 0.447 127 E N -0.606 119.454 120.200 -0.233 0.000 2.153 127 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 127 E C 1.793 178.320 176.600 -0.122 0.000 0.988 127 E CA 0.905 57.166 56.400 -0.231 0.000 0.811 127 E CB -0.181 29.271 29.700 -0.414 0.000 0.746 127 E HN 0.574 nan 8.360 nan 0.000 0.466 128 A N 0.142 122.903 122.820 -0.099 0.000 2.238 128 A HA 0.124 4.444 4.320 -0.000 0.000 0.210 128 A C 0.725 178.283 177.584 -0.042 0.000 1.179 128 A CA 0.328 52.330 52.037 -0.059 0.000 0.827 128 A CB 0.026 18.997 19.000 -0.049 0.000 0.856 128 A HN 0.262 nan 8.150 nan 0.000 0.488 129 R N -2.412 118.061 120.500 -0.044 0.000 3.776 129 R HA -0.173 4.167 4.340 -0.000 0.000 0.312 129 R C 0.408 176.694 176.300 -0.023 0.000 1.181 129 R CA 0.401 56.483 56.100 -0.029 0.000 0.836 129 R CB -2.622 27.665 30.300 -0.022 0.000 1.324 129 R HN 0.709 nan 8.270 nan 0.000 0.501 130 A N 0.993 123.795 122.820 -0.029 0.000 2.287 130 A HA 0.376 4.696 4.320 -0.000 0.000 0.273 130 A C 0.645 178.214 177.584 -0.025 0.000 1.091 130 A CA -0.289 51.732 52.037 -0.027 0.000 0.817 130 A CB 0.453 19.433 19.000 -0.032 0.000 1.069 130 A HN 0.261 nan 8.150 nan 0.000 0.492 131 Q N -0.795 118.989 119.800 -0.026 0.000 2.368 131 Q HA 0.476 4.816 4.340 -0.000 0.000 0.237 131 Q C -0.802 175.164 176.000 -0.057 0.000 0.987 131 Q CA -0.205 55.579 55.803 -0.031 0.000 0.896 131 Q CB 1.522 30.245 28.738 -0.025 0.000 1.241 131 Q HN 0.533 nan 8.270 nan 0.000 0.485 132 V N 1.607 121.479 119.914 -0.071 0.000 2.733 132 V HA 0.327 4.447 4.120 -0.000 0.000 0.306 132 V C -1.155 174.850 176.094 -0.150 0.000 1.084 132 V CA -0.728 61.509 62.300 -0.104 0.000 0.905 132 V CB 2.222 34.002 31.823 -0.072 0.000 1.010 132 V HN 0.534 nan 8.190 nan 0.000 0.424 133 V N 7.936 127.713 119.914 -0.230 0.000 2.406 133 V HA 0.470 4.590 4.120 -0.000 0.000 0.272 133 V C 0.152 176.147 176.094 -0.165 0.000 1.043 133 V CA -0.194 61.939 62.300 -0.278 0.000 0.915 133 V CB 1.199 32.671 31.823 -0.586 0.000 0.988 133 V HN 0.674 nan 8.190 nan 0.000 0.466 134 I N 5.818 126.323 120.570 -0.107 0.000 2.371 134 I HA 0.368 4.538 4.170 -0.000 0.000 0.282 134 I C 0.071 176.259 176.117 0.118 0.000 1.031 134 I CA -0.063 61.242 61.300 0.008 0.000 1.180 134 I CB 1.115 39.108 38.000 -0.011 0.000 1.336 134 I HN 0.565 nan 8.210 nan 0.000 0.467 135 M N 5.932 125.554 119.600 0.035 0.000 2.216 135 M HA 0.304 4.784 4.480 -0.000 0.000 0.356 135 M C -0.578 175.640 176.300 -0.138 0.000 1.205 135 M CA -0.635 54.643 55.300 -0.038 0.000 1.122 135 M CB 1.192 33.638 32.600 -0.257 0.000 1.571 135 M HN 0.437 nan 8.290 nan 0.000 0.464 136 F N 5.796 125.458 119.950 -0.480 0.000 2.506 136 F HA 0.185 4.712 4.527 -0.001 0.000 0.371 136 F C -0.353 174.783 175.800 -1.108 0.000 1.078 136 F CA -0.240 57.052 58.000 -1.181 0.000 1.195 136 F CB 0.032 38.340 39.000 -1.153 0.000 1.099 136 F HN 0.506 nan 8.300 nan 0.000 0.548 137 N N 8.664 126.340 118.700 -1.706 0.000 2.621 137 N HA 0.311 5.050 4.740 -0.000 0.000 0.237 137 N C -2.274 172.576 175.510 -1.100 0.000 0.997 137 N CA -1.992 50.335 53.050 -1.205 0.000 0.918 137 N CB 1.545 39.618 38.487 -0.690 0.000 1.122 137 N HN 0.291 nan 8.380 nan 0.000 0.510 138 P HA 0.005 nan 4.420 nan 0.000 0.236 138 P C 1.360 178.418 177.300 -0.403 0.000 1.177 138 P CA 0.288 62.858 63.100 -0.883 0.000 0.773 138 P CB 0.780 31.927 31.700 -0.921 0.000 0.878 139 V N -0.636 119.089 119.914 -0.315 0.000 2.346 139 V HA -0.191 3.928 4.120 -0.000 0.000 0.244 139 V C 2.448 178.578 176.094 0.060 0.000 1.037 139 V CA 1.724 63.975 62.300 -0.082 0.000 1.029 139 V CB -0.983 30.872 31.823 0.053 0.000 0.663 139 V HN 0.057 nan 8.190 nan 0.000 0.454 140 M N 0.113 119.780 119.600 0.111 0.000 2.080 140 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 140 M C 2.355 178.870 176.300 0.358 0.000 1.068 140 M CA 2.291 57.722 55.300 0.218 0.000 1.109 140 M CB -0.625 32.140 32.600 0.274 0.000 1.342 140 M HN 0.381 nan 8.290 nan 0.000 0.405 141 A N 0.355 123.355 122.820 0.300 0.000 2.019 141 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 141 A C 1.090 178.805 177.584 0.219 0.000 1.164 141 A CA 1.185 53.348 52.037 0.209 0.000 0.644 141 A CB -0.237 18.709 19.000 -0.090 0.000 0.805 141 A HN 0.494 nan 8.150 nan 0.000 0.449 142 R N -1.229 119.345 120.500 0.123 0.000 2.644 142 R HA 0.230 4.570 4.340 -0.000 0.000 0.271 142 R C -2.536 173.845 176.300 0.135 0.000 1.687 142 R CA -1.439 54.743 56.100 0.137 0.000 1.655 142 R CB 0.894 31.258 30.300 0.106 0.000 1.285 142 R HN 0.138 nan 8.270 nan 0.000 0.643 143 P HA -0.133 nan 4.420 nan 0.000 0.220 143 P C 0.726 178.104 177.300 0.130 0.000 1.148 143 P CA 1.178 64.360 63.100 0.138 0.000 0.803 143 P CB 0.440 32.229 31.700 0.148 0.000 0.782 144 Q N -2.995 116.882 119.800 0.129 0.000 2.352 144 Q HA 0.036 4.376 4.340 -0.000 0.000 0.212 144 Q C 0.657 176.732 176.000 0.124 0.000 0.888 144 Q CA -0.114 55.754 55.803 0.109 0.000 0.934 144 Q CB -0.426 28.357 28.738 0.075 0.000 1.093 144 Q HN 0.329 nan 8.270 nan 0.000 0.523 145 H N 2.540 121.639 119.070 0.049 0.000 3.195 145 H HA -0.064 4.492 4.556 -0.001 0.000 0.302 145 H C -1.657 173.699 175.328 0.047 0.000 0.950 145 H CA -0.615 55.456 56.048 0.039 0.000 1.398 145 H CB 0.952 30.729 29.762 0.025 0.000 1.377 145 H HN 0.053 nan 8.280 nan 0.000 0.572 146 P HA -0.182 nan 4.420 nan 0.000 0.218 146 P C 1.501 178.915 177.300 0.191 0.000 1.152 146 P CA 1.523 64.648 63.100 0.041 0.000 0.857 146 P CB 0.188 31.845 31.700 -0.072 0.000 0.787 147 S N -0.568 115.372 115.700 0.400 0.000 2.402 147 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 147 S C 2.037 176.822 174.600 0.308 0.000 1.021 147 S CA 1.400 59.790 58.200 0.317 0.000 0.974 147 S CB -0.687 62.669 63.200 0.260 0.000 0.800 147 S HN 0.251 nan 8.310 nan 0.000 0.484 148 S N 1.999 117.859 115.700 0.268 0.000 2.428 148 S HA 0.102 4.572 4.470 -0.000 0.000 0.230 148 S C 1.736 176.529 174.600 0.321 0.000 1.014 148 S CA 0.526 58.876 58.200 0.249 0.000 0.957 148 S CB -0.410 62.867 63.200 0.127 0.000 0.784 148 S HN 0.392 nan 8.310 nan 0.000 0.499 149 L N 0.857 122.214 121.223 0.224 0.000 2.013 149 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 149 L C 2.344 179.284 176.870 0.116 0.000 1.073 149 L CA 1.148 56.075 54.840 0.144 0.000 0.753 149 L CB -0.690 41.427 42.059 0.096 0.000 0.890 149 L HN 0.298 nan 8.230 nan 0.000 0.432 150 I N -0.920 119.708 120.570 0.097 0.000 2.850 150 I HA -0.128 4.042 4.170 -0.000 0.000 0.266 150 I C 0.631 176.651 176.117 -0.162 0.000 1.257 150 I CA 0.610 61.875 61.300 -0.058 0.000 1.465 150 I CB -0.199 37.712 38.000 -0.147 0.000 1.091 150 I HN -0.180 nan 8.210 nan 0.000 0.467 151 F N 2.919 122.877 119.950 0.012 0.000 2.399 151 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 151 F C -1.128 174.596 175.800 -0.127 0.000 1.106 151 F CA -2.026 55.971 58.000 -0.004 0.000 1.196 151 F CB -0.399 38.662 39.000 0.102 0.000 1.163 151 F HN -0.003 nan 8.300 nan 0.000 0.547 152 P HA -0.061 nan 4.420 nan 0.000 0.291 152 P C -0.948 176.057 177.300 -0.492 0.000 1.287 152 P CA -0.041 62.949 63.100 -0.184 0.000 0.767 152 P CB 0.456 32.091 31.700 -0.109 0.000 1.290 153 H N -0.554 118.209 119.070 -0.511 0.000 2.481 153 H HA 0.385 4.940 4.556 -0.000 0.000 0.333 153 H C -1.177 173.814 175.328 -0.562 0.000 1.066 153 H CA -0.638 55.100 56.048 -0.517 0.000 1.209 153 H CB 0.233 29.868 29.762 -0.212 0.000 1.445 153 H HN 0.153 nan 8.280 nan 0.000 0.488 154 F N 2.583 122.107 119.950 -0.710 0.000 2.436 154 F HA 0.483 5.010 4.527 -0.001 0.000 0.340 154 F C 0.949 176.044 175.800 -1.175 0.000 1.113 154 F CA 0.145 57.584 58.000 -0.936 0.000 1.022 154 F CB 2.011 40.549 39.000 -0.769 0.000 1.128 154 F HN 0.855 nan 8.300 nan 0.000 0.466 155 G N 1.963 109.904 108.800 -1.433 0.000 2.770 155 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.686 155 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.686 155 G C -1.043 173.691 174.900 -0.277 0.000 1.180 155 G CA -1.424 43.109 45.100 -0.945 0.000 0.767 155 G HN 0.325 nan 8.290 nan 0.000 0.646 160 F N 0.609 120.556 119.950 -0.006 0.000 2.556 160 F HA 0.699 5.225 4.527 -0.001 0.000 0.327 160 F C 1.392 177.151 175.800 -0.068 0.000 1.059 160 F CA -0.215 57.765 58.000 -0.033 0.000 0.953 160 F CB 1.653 40.660 39.000 0.012 0.000 1.227 160 F HN 0.569 nan 8.300 nan 0.000 0.478 161 T N -0.006 114.604 114.554 0.093 0.000 4.326 161 T HA 0.522 4.872 4.350 -0.000 0.000 0.368 161 T C 0.514 175.198 174.700 -0.027 0.000 1.189 161 T CA 0.569 62.671 62.100 0.003 0.000 0.907 161 T CB -0.297 68.553 68.868 -0.030 0.000 1.887 161 T HN 0.723 nan 8.240 nan 0.000 0.509 166 A N -0.525 122.176 122.820 -0.198 0.000 1.975 166 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 166 A C 1.577 179.126 177.584 -0.058 0.000 1.170 166 A CA 1.689 53.675 52.037 -0.085 0.000 0.656 166 A CB -0.252 18.708 19.000 -0.067 0.000 0.821 166 A HN 0.465 nan 8.150 nan 0.000 0.449 167 D N -0.803 119.530 120.400 -0.113 0.000 2.149 167 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 167 D C 1.571 177.958 176.300 0.145 0.000 0.972 167 D CA 0.847 54.843 54.000 -0.006 0.000 0.835 167 D CB -0.207 40.585 40.800 -0.014 0.000 0.966 167 D HN 0.261 nan 8.370 nan 0.000 0.476 168 F N 1.559 121.475 119.950 -0.056 0.000 2.010 168 F HA -0.105 4.422 4.527 0.001 0.000 0.296 168 F C 2.482 178.275 175.800 -0.012 0.000 1.146 168 F CA 1.031 58.994 58.000 -0.062 0.000 1.181 168 F CB -1.439 37.490 39.000 -0.118 0.000 0.965 168 F HN 0.105 nan 8.300 nan 0.000 0.480 169 E N -0.939 119.394 120.200 0.220 0.000 2.399 169 E HA -0.346 4.004 4.350 -0.000 0.000 0.231 169 E C 1.840 178.510 176.600 0.117 0.000 1.124 169 E CA 2.261 58.747 56.400 0.144 0.000 0.941 169 E CB -0.212 29.544 29.700 0.093 0.000 0.790 169 E HN 0.349 nan 8.360 nan 0.000 0.461 170 T N -0.893 113.723 114.554 0.103 0.000 3.000 170 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 170 T C 0.463 175.200 174.700 0.063 0.000 1.034 170 T CA -0.333 61.810 62.100 0.071 0.000 1.060 170 T CB 0.247 69.145 68.868 0.050 0.000 0.983 170 T HN -0.030 nan 8.240 nan 0.000 0.482 171 L N 2.724 123.991 121.223 0.073 0.000 2.483 171 L HA 0.241 4.580 4.340 -0.000 0.000 0.275 171 L C -2.015 174.865 176.870 0.017 0.000 1.220 171 L CA -1.651 53.212 54.840 0.038 0.000 0.833 171 L CB -0.000 42.074 42.059 0.025 0.000 1.102 171 L HN 0.068 nan 8.230 nan 0.000 0.490 172 P HA -0.010 nan 4.420 nan 0.000 0.269 172 P C 0.647 177.922 177.300 -0.042 0.000 1.215 172 P CA -0.321 62.771 63.100 -0.014 0.000 0.780 172 P CB 0.575 32.263 31.700 -0.020 0.000 0.898 173 I N 1.823 122.370 120.570 -0.037 0.000 2.264 173 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 173 I C 1.646 177.675 176.117 -0.146 0.000 1.111 173 I CA 1.789 63.059 61.300 -0.050 0.000 1.382 173 I CB -0.549 37.440 38.000 -0.019 0.000 1.060 173 I HN 0.416 nan 8.210 nan 0.000 0.418 174 E N -0.484 119.637 120.200 -0.131 0.000 2.230 174 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 174 E C 1.942 178.426 176.600 -0.192 0.000 0.987 174 E CA 0.834 57.132 56.400 -0.170 0.000 0.841 174 E CB -0.050 29.593 29.700 -0.095 0.000 0.783 174 E HN 0.587 nan 8.360 nan 0.000 0.481 175 E N 0.709 120.822 120.200 -0.144 0.000 2.112 175 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 175 E C 1.945 178.419 176.600 -0.211 0.000 0.979 175 E CA 0.221 56.542 56.400 -0.132 0.000 0.814 175 E CB 0.061 29.721 29.700 -0.067 0.000 0.762 175 E HN 0.038 nan 8.360 nan 0.000 0.460 176 L N 1.123 122.203 121.223 -0.238 0.000 1.971 176 L HA -0.218 4.121 4.340 -0.000 0.000 0.215 176 L C 2.316 178.768 176.870 -0.696 0.000 1.072 176 L CA 1.923 56.549 54.840 -0.358 0.000 0.758 176 L CB -0.609 41.331 42.059 -0.199 0.000 0.889 176 L HN 0.208 nan 8.230 nan 0.000 0.433 177 M N -1.016 117.917 119.600 -1.111 0.000 2.108 177 M HA -0.295 4.185 4.480 -0.000 0.000 0.257 177 M C 2.111 177.789 176.300 -1.036 0.000 1.071 177 M CA 2.361 56.476 55.300 -1.975 0.000 1.093 177 M CB -0.199 31.494 32.600 -1.511 0.000 1.345 177 M HN 0.442 nan 8.290 nan 0.000 0.403 178 E N 0.288 120.188 120.200 -0.501 0.000 2.072 178 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 178 E C 1.738 178.273 176.600 -0.109 0.000 0.985 178 E CA 1.982 58.279 56.400 -0.172 0.000 0.801 178 E CB -0.365 29.276 29.700 -0.097 0.000 0.750 178 E HN 0.569 nan 8.360 nan 0.000 0.452 179 A N 0.073 122.782 122.820 -0.185 0.000 1.855 179 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 179 A C 2.298 179.833 177.584 -0.081 0.000 1.191 179 A CA 1.404 53.382 52.037 -0.098 0.000 0.613 179 A CB -1.214 17.728 19.000 -0.097 0.000 0.829 179 A HN 0.451 nan 8.150 nan 0.000 0.442 180 F N -0.463 119.241 119.950 -0.409 0.000 2.063 180 F HA -0.280 4.247 4.527 0.000 0.000 0.298 180 F C 2.031 177.820 175.800 -0.020 0.000 1.109 180 F CA 2.167 60.029 58.000 -0.230 0.000 1.212 180 F CB -0.263 38.567 39.000 -0.283 0.000 0.973 180 F HN 0.248 nan 8.300 nan 0.000 0.480 181 F N 0.898 120.948 119.950 0.166 0.000 2.134 181 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 181 F C 2.460 178.264 175.800 0.007 0.000 1.097 181 F CA 1.505 59.546 58.000 0.069 0.000 1.264 181 F CB -1.346 37.626 39.000 -0.047 0.000 1.001 181 F HN 0.097 nan 8.300 nan 0.000 0.479 182 E N -0.268 120.046 120.200 0.190 0.000 2.049 182 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 182 E C 2.488 179.141 176.600 0.089 0.000 1.007 182 E CA 1.199 57.665 56.400 0.110 0.000 0.809 182 E CB -0.002 29.745 29.700 0.080 0.000 0.749 182 E HN 0.109 nan 8.360 nan 0.000 0.450 183 R N -0.005 120.546 120.500 0.084 0.000 2.097 183 R HA -0.170 4.169 4.340 -0.000 0.000 0.236 183 R C 2.219 178.536 176.300 0.028 0.000 1.135 183 R CA 1.563 57.701 56.100 0.062 0.000 0.934 183 R CB -1.175 29.180 30.300 0.091 0.000 0.846 183 R HN 0.231 nan 8.270 nan 0.000 0.431 184 A N 0.788 123.623 122.820 0.025 0.000 1.969 184 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 184 A C 2.461 180.063 177.584 0.030 0.000 1.169 184 A CA 1.023 53.077 52.037 0.028 0.000 0.635 184 A CB -0.459 18.620 19.000 0.132 0.000 0.810 184 A HN 0.214 nan 8.150 nan 0.000 0.445 185 L N -1.025 120.218 121.223 0.033 0.000 2.109 185 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 185 L C 3.079 179.961 176.870 0.020 0.000 1.086 185 L CA 0.822 55.658 54.840 -0.006 0.000 0.760 185 L CB -0.509 41.539 42.059 -0.019 0.000 0.910 185 L HN 0.445 nan 8.230 nan 0.000 0.437 186 A N 0.183 123.022 122.820 0.031 0.000 1.877 186 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 186 A C 2.370 179.968 177.584 0.023 0.000 1.186 186 A CA 1.398 53.453 52.037 0.030 0.000 0.620 186 A CB -0.501 18.519 19.000 0.033 0.000 0.822 186 A HN 0.280 nan 8.150 nan 0.000 0.443 187 R N -0.677 119.832 120.500 0.015 0.000 2.103 187 R HA -0.200 4.139 4.340 -0.000 0.000 0.242 187 R C 2.402 178.714 176.300 0.020 0.000 1.142 187 R CA 1.468 57.576 56.100 0.012 0.000 0.960 187 R CB -0.488 29.811 30.300 -0.002 0.000 0.858 187 R HN 0.555 nan 8.270 nan 0.000 0.439 188 A N 0.781 123.610 122.820 0.015 0.000 1.930 188 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 188 A C 2.342 179.941 177.584 0.024 0.000 1.176 188 A CA 1.227 53.273 52.037 0.015 0.000 0.632 188 A CB -0.407 18.590 19.000 -0.004 0.000 0.819 188 A HN 0.370 nan 8.150 nan 0.000 0.445 189 A N 0.961 123.798 122.820 0.028 0.000 1.940 189 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 189 A C 1.991 179.593 177.584 0.031 0.000 1.176 189 A CA 1.810 53.866 52.037 0.033 0.000 0.631 189 A CB -0.619 18.403 19.000 0.036 0.000 0.814 189 A HN 0.791 nan 8.150 nan 0.000 0.446 190 E N -0.421 119.798 120.200 0.031 0.000 2.274 190 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 190 E C 1.630 178.255 176.600 0.041 0.000 0.996 190 E CA 0.845 57.264 56.400 0.032 0.000 0.840 190 E CB -0.230 29.487 29.700 0.028 0.000 0.772 190 E HN 0.459 nan 8.360 nan 0.000 0.491 191 A N 0.947 123.794 122.820 0.046 0.000 2.178 191 A HA 0.366 4.685 4.320 -0.000 0.000 0.211 191 A C 1.896 179.508 177.584 0.047 0.000 1.157 191 A CA 0.601 52.675 52.037 0.063 0.000 0.780 191 A CB -0.272 18.769 19.000 0.069 0.000 0.828 191 A HN 0.524 nan 8.150 nan 0.000 0.476 192 G N -0.381 108.440 108.800 0.034 0.000 2.143 192 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 192 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 192 G C 0.104 175.014 174.900 0.018 0.000 0.991 192 G CA 0.137 45.253 45.100 0.026 0.000 0.689 192 G HN 0.511 nan 8.290 nan 0.000 0.522 193 I N 1.429 122.009 120.570 0.016 0.000 2.742 193 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 193 I C 1.430 177.560 176.117 0.022 0.000 1.186 193 I CA 0.390 61.696 61.300 0.010 0.000 1.417 193 I CB 0.609 38.612 38.000 0.006 0.000 1.377 193 I HN 0.412 nan 8.210 nan 0.000 0.556 194 A N 9.036 131.867 122.820 0.018 0.000 2.545 194 A HA 0.159 4.479 4.320 -0.000 0.000 0.253 194 A C -1.224 176.388 177.584 0.046 0.000 1.074 194 A CA -0.958 51.094 52.037 0.025 0.000 0.760 194 A CB -0.319 18.690 19.000 0.015 0.000 1.005 194 A HN 0.598 nan 8.150 nan 0.000 0.506 195 P HA -0.206 nan 4.420 nan 0.000 0.218 195 P C 0.540 177.907 177.300 0.112 0.000 1.150 195 P CA 1.679 64.849 63.100 0.118 0.000 0.841 195 P CB 0.120 31.855 31.700 0.058 0.000 0.784 196 E N -1.641 118.588 120.200 0.048 0.000 2.512 196 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 196 E C 0.882 177.511 176.600 0.048 0.000 1.083 196 E CA 0.272 56.693 56.400 0.035 0.000 0.873 196 E CB -0.744 28.963 29.700 0.011 0.000 0.897 196 E HN 0.256 nan 8.360 nan 0.000 0.514 197 N N 0.009 118.743 118.700 0.056 0.000 2.187 197 N HA 0.193 4.933 4.740 -0.000 0.000 0.212 197 N C -0.502 175.025 175.510 0.028 0.000 1.152 197 N CA 0.053 53.123 53.050 0.033 0.000 0.872 197 N CB 0.885 39.381 38.487 0.014 0.000 1.025 197 N HN 0.157 nan 8.380 nan 0.000 0.514 198 I N 1.085 121.698 120.570 0.072 0.000 2.412 198 I HA 0.366 4.536 4.170 -0.000 0.000 0.296 198 I C -0.782 175.362 176.117 0.044 0.000 0.987 198 I CA -0.794 60.518 61.300 0.019 0.000 1.180 198 I CB 1.576 39.547 38.000 -0.048 0.000 1.340 198 I HN -0.329 nan 8.210 nan 0.000 0.455 199 L N 6.545 127.732 121.223 -0.059 0.000 2.386 199 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 199 L C -0.640 176.151 176.870 -0.131 0.000 0.993 199 L CA -0.214 54.608 54.840 -0.030 0.000 0.819 199 L CB 1.827 43.887 42.059 0.000 0.000 1.294 199 L HN 0.399 nan 8.230 nan 0.000 0.414 200 L N 2.010 123.153 121.223 -0.133 0.000 2.331 200 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 200 L C -0.806 176.077 176.870 0.021 0.000 1.022 200 L CA -0.483 54.225 54.840 -0.219 0.000 0.812 200 L CB 1.799 43.543 42.059 -0.525 0.000 1.257 200 L HN 0.552 nan 8.230 nan 0.000 0.435 201 D N 3.246 123.737 120.400 0.151 0.000 2.696 201 D HA 0.259 4.899 4.640 -0.000 0.000 0.251 201 D C -2.118 174.323 176.300 0.236 0.000 1.188 201 D CA -1.681 52.432 54.000 0.188 0.000 0.876 201 D CB 2.944 43.852 40.800 0.180 0.000 1.334 201 D HN 0.159 nan 8.370 nan 0.000 0.540 202 P HA 0.073 nan 4.420 nan 0.000 0.234 202 P C 0.855 178.181 177.300 0.044 0.000 1.167 202 P CA 0.894 64.082 63.100 0.146 0.000 0.763 202 P CB 0.269 32.021 31.700 0.086 0.000 0.835 203 G N -0.087 108.686 108.800 -0.045 0.000 2.137 203 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 203 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 203 G C 0.139 175.021 174.900 -0.030 0.000 1.002 203 G CA -0.476 44.495 45.100 -0.215 0.000 0.702 203 G HN 0.199 nan 8.290 nan 0.000 0.515 204 I N 0.507 121.095 120.570 0.031 0.000 2.906 204 I HA 0.255 4.425 4.170 -0.000 0.000 0.302 204 I C 1.862 178.040 176.117 0.102 0.000 1.220 204 I CA 2.254 63.556 61.300 0.004 0.000 1.441 204 I CB -0.430 37.577 38.000 0.011 0.000 1.336 204 I HN 1.366 nan 8.210 nan 0.000 0.565 205 G N 5.964 114.752 108.800 -0.021 0.000 2.217 205 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 205 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 205 G C 0.113 174.917 174.900 -0.161 0.000 0.990 205 G CA -0.445 44.639 45.100 -0.026 0.000 0.627 205 G HN 0.433 nan 8.290 nan 0.000 0.522 206 F N 1.738 121.518 119.950 -0.282 0.000 2.291 206 F HA 0.525 5.052 4.527 -0.000 0.000 0.368 206 F C 1.436 176.822 175.800 -0.690 0.000 1.085 206 F CA 0.207 57.822 58.000 -0.642 0.000 1.165 206 F CB 1.286 39.899 39.000 -0.645 0.000 1.429 206 F HN 0.667 nan 8.300 nan 0.000 0.503 207 G N 3.293 111.791 108.800 -0.503 0.000 2.283 207 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.280 207 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.280 207 G C -0.345 174.365 174.900 -0.317 0.000 1.029 207 G CA -0.046 44.887 45.100 -0.279 0.000 0.840 207 G HN 0.531 nan 8.290 nan 0.000 0.505 208 L N 0.280 121.366 121.223 -0.229 0.000 2.334 208 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 208 L C 1.294 178.108 176.870 -0.094 0.000 1.013 208 L CA -0.634 54.072 54.840 -0.224 0.000 0.816 208 L CB 1.871 43.799 42.059 -0.217 0.000 1.278 208 L HN 0.324 nan 8.230 nan 0.000 0.431 209 T N -2.259 112.272 114.554 -0.040 0.000 2.754 209 T HA 0.119 4.468 4.350 -0.000 0.000 0.286 209 T C 1.021 175.707 174.700 -0.024 0.000 0.997 209 T CA -0.527 61.591 62.100 0.031 0.000 0.982 209 T CB 1.095 70.012 68.868 0.083 0.000 1.027 209 T HN 0.658 nan 8.240 nan 0.000 0.529 210 K N 0.588 121.002 120.400 0.023 0.000 2.034 210 K HA -0.269 4.050 4.320 -0.000 0.000 0.214 210 K C 2.304 178.890 176.600 -0.023 0.000 1.051 210 K CA 2.184 58.490 56.287 0.032 0.000 0.931 210 K CB -0.281 32.273 32.500 0.091 0.000 0.715 210 K HN 0.733 nan 8.250 nan 0.000 0.446 211 K N 0.533 120.932 120.400 -0.002 0.000 2.097 211 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 211 K C 1.717 178.291 176.600 -0.044 0.000 1.050 211 K CA 1.770 58.052 56.287 -0.008 0.000 0.938 211 K CB 0.062 32.569 32.500 0.012 0.000 0.718 211 K HN 0.262 nan 8.250 nan 0.000 0.442 212 E N 0.249 120.414 120.200 -0.058 0.000 2.072 212 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 212 E C 1.916 178.432 176.600 -0.141 0.000 0.985 212 E CA 0.866 57.220 56.400 -0.078 0.000 0.801 212 E CB -0.085 29.571 29.700 -0.074 0.000 0.750 212 E HN 0.320 nan 8.360 nan 0.000 0.452 213 N N 0.984 119.542 118.700 -0.237 0.000 2.061 213 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 213 N C 1.907 177.177 175.510 -0.401 0.000 1.030 213 N CA 1.108 53.890 53.050 -0.448 0.000 0.856 213 N CB -0.239 37.736 38.487 -0.854 0.000 1.023 213 N HN 0.154 nan 8.380 nan 0.000 0.424 214 L N -0.022 121.045 121.223 -0.260 0.000 2.217 214 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 214 L C 2.215 179.058 176.870 -0.046 0.000 1.107 214 L CA 0.242 55.029 54.840 -0.089 0.000 0.783 214 L CB -0.214 41.856 42.059 0.017 0.000 0.919 214 L HN 0.108 nan 8.230 nan 0.000 0.442 215 L N -0.367 120.823 121.223 -0.056 0.000 2.072 215 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 215 L C 2.283 179.132 176.870 -0.035 0.000 1.079 215 L CA 1.538 56.358 54.840 -0.033 0.000 0.752 215 L CB -0.181 41.860 42.059 -0.031 0.000 0.906 215 L HN 0.098 nan 8.230 nan 0.000 0.436 216 L N -1.286 119.904 121.223 -0.055 0.000 2.093 216 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 216 L C 2.446 179.298 176.870 -0.030 0.000 1.085 216 L CA 1.151 55.965 54.840 -0.044 0.000 0.755 216 L CB -0.478 41.552 42.059 -0.049 0.000 0.904 216 L HN 0.307 nan 8.230 nan 0.000 0.435 217 L N -0.580 120.620 121.223 -0.038 0.000 2.093 217 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 217 L C 2.804 179.682 176.870 0.013 0.000 1.085 217 L CA 1.067 55.907 54.840 -0.000 0.000 0.755 217 L CB -0.481 41.596 42.059 0.030 0.000 0.904 217 L HN 0.244 nan 8.230 nan 0.000 0.435 218 R N 0.031 120.536 120.500 0.008 0.000 2.152 218 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 218 R C 0.199 176.505 176.300 0.010 0.000 1.117 218 R CA 1.344 57.452 56.100 0.014 0.000 0.981 218 R CB 0.080 30.387 30.300 0.012 0.000 0.870 218 R HN 0.271 nan 8.270 nan 0.000 0.451 219 D N 0.347 120.748 120.400 0.003 0.000 2.755 219 D HA 0.095 4.735 4.640 -0.000 0.000 0.257 219 D C 0.938 177.241 176.300 0.005 0.000 1.291 219 D CA -0.088 53.915 54.000 0.004 0.000 0.836 219 D CB 0.509 41.307 40.800 -0.003 0.000 1.059 219 D HN 0.187 nan 8.370 nan 0.000 0.486 220 L N 0.114 121.339 121.223 0.003 0.000 2.131 220 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 220 L C 1.758 178.626 176.870 -0.003 0.000 1.092 220 L CA 1.046 55.877 54.840 -0.015 0.000 0.759 220 L CB -0.013 42.026 42.059 -0.034 0.000 0.903 220 L HN -0.026 nan 8.230 nan 0.000 0.435 221 D N 0.107 120.532 120.400 0.042 0.000 2.144 221 D HA -0.151 4.488 4.640 -0.000 0.000 0.200 221 D C 2.121 178.471 176.300 0.084 0.000 0.978 221 D CA 0.898 54.954 54.000 0.093 0.000 0.833 221 D CB -0.089 40.754 40.800 0.071 0.000 0.961 221 D HN 0.301 nan 8.370 nan 0.000 0.470 222 K N 0.466 120.895 120.400 0.048 0.000 2.074 222 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 222 K C 2.160 178.793 176.600 0.055 0.000 1.048 222 K CA 0.587 56.898 56.287 0.040 0.000 0.926 222 K CB -0.408 32.105 32.500 0.021 0.000 0.713 222 K HN 0.157 nan 8.250 nan 0.000 0.444 223 L N 0.303 121.556 121.223 0.051 0.000 2.217 223 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 223 L C 2.088 179.007 176.870 0.082 0.000 1.107 223 L CA 1.547 56.421 54.840 0.057 0.000 0.783 223 L CB -0.335 41.748 42.059 0.040 0.000 0.919 223 L HN 0.213 nan 8.230 nan 0.000 0.442 224 H N -1.580 117.499 119.070 0.016 0.000 2.428 224 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 224 H C 1.979 177.299 175.328 -0.013 0.000 1.062 224 H CA 0.801 56.847 56.048 -0.002 0.000 1.350 224 H CB 0.407 30.156 29.762 -0.021 0.000 1.403 224 H HN 0.440 nan 8.280 nan 0.000 0.533 225 Q N 0.332 120.207 119.800 0.125 0.000 2.291 225 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 225 Q C 1.805 177.824 176.000 0.031 0.000 0.976 225 Q CA 1.091 56.923 55.803 0.049 0.000 0.875 225 Q CB 0.218 28.979 28.738 0.037 0.000 0.927 225 Q HN 0.392 nan 8.270 nan 0.000 0.450 226 K N -1.460 118.978 120.400 0.063 0.000 2.155 226 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 226 K C 1.090 177.660 176.600 -0.049 0.000 1.052 226 K CA 0.894 57.219 56.287 0.063 0.000 0.948 226 K CB 0.304 32.896 32.500 0.153 0.000 0.728 226 K HN 0.344 nan 8.250 nan 0.000 0.448 227 G N -0.360 108.400 108.800 -0.068 0.000 2.205 227 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.180 227 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.180 227 G C -0.471 174.226 174.900 -0.339 0.000 1.004 227 G CA -0.577 44.375 45.100 -0.247 0.000 0.670 227 G HN 0.151 nan 8.290 nan 0.000 0.496 228 Y N 0.634 120.937 120.300 0.005 0.000 2.420 228 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 228 Y C -1.919 174.018 175.900 0.062 0.000 1.094 228 Y CA -2.479 55.616 58.100 -0.008 0.000 1.126 228 Y CB 1.312 39.716 38.460 -0.093 0.000 1.217 228 Y HN -0.063 nan 8.280 nan 0.000 0.462 229 P HA 0.116 nan 4.420 nan 0.000 0.270 229 P C -0.778 176.582 177.300 0.099 0.000 1.223 229 P CA 0.182 63.389 63.100 0.179 0.000 0.785 229 P CB 0.678 32.462 31.700 0.140 0.000 0.923 230 I N 1.634 122.217 120.570 0.021 0.000 2.406 230 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 230 I C -0.502 175.657 176.117 0.071 0.000 0.999 230 I CA -0.713 60.569 61.300 -0.030 0.000 1.124 230 I CB 1.111 38.976 38.000 -0.225 0.000 1.289 230 I HN 0.241 nan 8.210 nan 0.000 0.441 231 F N 7.916 127.837 119.950 -0.049 0.000 2.411 231 F HA 0.609 5.135 4.527 -0.000 0.000 0.352 231 F C -1.215 174.568 175.800 -0.029 0.000 1.123 231 F CA -0.673 57.307 58.000 -0.034 0.000 1.044 231 F CB 1.190 40.172 39.000 -0.030 0.000 1.135 231 F HN 0.273 nan 8.300 nan 0.000 0.461 232 L N 5.806 126.840 121.223 -0.314 0.000 2.362 232 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 232 L C -0.306 176.422 176.870 -0.235 0.000 0.998 232 L CA -0.356 54.384 54.840 -0.167 0.000 0.820 232 L CB 1.905 43.903 42.059 -0.101 0.000 1.270 232 L HN 0.690 nan 8.230 nan 0.000 0.415 233 G N 3.861 112.618 108.800 -0.072 0.000 2.571 233 G HA2 0.468 4.428 3.960 -0.000 0.000 0.327 233 G HA3 0.468 4.428 3.960 -0.000 0.000 0.327 233 G C 0.465 175.380 174.900 0.025 0.000 1.008 233 G CA 0.043 45.124 45.100 -0.033 0.000 1.136 233 G HN 0.742 nan 8.290 nan 0.000 0.444 234 V N 0.078 119.975 119.914 -0.028 0.000 3.621 234 V HA 0.322 4.442 4.120 -0.000 0.000 0.285 234 V C 1.058 177.194 176.094 0.070 0.000 1.346 234 V CA 0.005 62.333 62.300 0.046 0.000 1.104 234 V CB 0.133 31.974 31.823 0.030 0.000 0.913 234 V HN 0.437 nan 8.190 nan 0.000 0.432 235 S N 1.125 116.860 115.700 0.057 0.000 2.437 235 S HA 0.581 5.051 4.470 -0.000 0.000 0.305 235 S C 0.544 175.213 174.600 0.115 0.000 1.109 235 S CA -0.540 57.731 58.200 0.118 0.000 1.099 235 S CB 0.263 63.573 63.200 0.184 0.000 1.004 235 S HN 0.606 nan 8.310 nan 0.000 0.475 236 R N 1.556 122.051 120.500 -0.008 0.000 3.416 236 R HA -0.118 4.222 4.340 -0.000 0.000 0.263 236 R C -0.787 175.478 176.300 -0.059 0.000 1.053 236 R CA 0.542 56.577 56.100 -0.108 0.000 0.705 236 R CB -1.326 28.824 30.300 -0.250 0.000 1.124 236 R HN 0.399 nan 8.270 nan 0.000 0.444 237 K N 1.054 121.432 120.400 -0.036 0.000 2.201 237 K HA 0.117 4.437 4.320 -0.000 0.000 0.278 237 K C 1.111 177.706 176.600 -0.009 0.000 1.027 237 K CA -0.652 55.668 56.287 0.056 0.000 0.909 237 K CB 1.334 33.997 32.500 0.273 0.000 1.062 237 K HN 0.011 nan 8.250 nan 0.000 0.465 238 R N 2.808 123.346 120.500 0.064 0.000 2.185 238 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 238 R C 1.703 178.045 176.300 0.069 0.000 1.159 238 R CA 1.787 57.915 56.100 0.046 0.000 0.988 238 R CB -0.746 29.592 30.300 0.064 0.000 0.871 238 R HN 0.722 nan 8.270 nan 0.000 0.458 239 F N -2.193 117.758 119.950 0.001 0.000 2.259 239 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 239 F C 1.592 177.397 175.800 0.008 0.000 1.088 239 F CA 0.627 58.633 58.000 0.009 0.000 1.358 239 F CB -0.593 38.415 39.000 0.013 0.000 1.040 239 F HN -0.141 nan 8.300 nan 0.000 0.505 240 V N 1.251 120.635 119.914 -0.884 0.000 2.407 240 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 240 V C 2.471 178.386 176.094 -0.298 0.000 1.041 240 V CA 1.535 63.429 62.300 -0.676 0.000 1.040 240 V CB -0.467 30.912 31.823 -0.741 0.000 0.671 240 V HN 0.388 nan 8.190 nan 0.000 0.455 241 I N 0.937 121.373 120.570 -0.223 0.000 2.151 241 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 241 I C 2.342 178.427 176.117 -0.054 0.000 1.080 241 I CA 1.761 62.992 61.300 -0.116 0.000 1.339 241 I CB -0.494 37.453 38.000 -0.088 0.000 1.039 241 I HN 0.367 nan 8.210 nan 0.000 0.409 242 N N 0.725 119.405 118.700 -0.034 0.000 2.142 242 N HA -0.085 4.654 4.740 -0.000 0.000 0.186 242 N C 1.924 177.448 175.510 0.024 0.000 1.023 242 N CA 1.297 54.354 53.050 0.012 0.000 0.852 242 N CB -0.378 38.134 38.487 0.041 0.000 0.998 242 N HN 0.341 nan 8.380 nan 0.000 0.424 243 I N 0.687 121.261 120.570 0.008 0.000 2.194 243 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 243 I C 1.906 178.065 176.117 0.070 0.000 1.093 243 I CA 0.860 62.177 61.300 0.029 0.000 1.355 243 I CB -0.224 37.774 38.000 -0.003 0.000 1.046 243 I HN 0.040 nan 8.210 nan 0.000 0.413 244 L N 0.445 121.692 121.223 0.040 0.000 2.017 244 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 244 L C 2.515 179.515 176.870 0.217 0.000 1.073 244 L CA 1.837 56.766 54.840 0.149 0.000 0.745 244 L CB -0.870 41.200 42.059 0.019 0.000 0.894 244 L HN 0.264 nan 8.230 nan 0.000 0.432 245 E N -0.362 119.900 120.200 0.103 0.000 2.051 245 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 245 E C 2.005 178.639 176.600 0.057 0.000 0.991 245 E CA 1.267 57.710 56.400 0.072 0.000 0.799 245 E CB -0.080 29.644 29.700 0.040 0.000 0.748 245 E HN 0.657 nan 8.360 nan 0.000 0.449 246 E N -0.342 119.892 120.200 0.056 0.000 2.333 246 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 246 E C 0.909 177.529 176.600 0.034 0.000 1.007 246 E CA 0.829 57.253 56.400 0.040 0.000 0.845 246 E CB -0.072 29.653 29.700 0.042 0.000 0.766 246 E HN 0.161 nan 8.360 nan 0.000 0.507 247 N N 0.074 118.812 118.700 0.064 0.000 2.234 247 N HA 0.096 4.836 4.740 -0.000 0.000 0.227 247 N C 0.491 175.905 175.510 -0.161 0.000 1.151 247 N CA 0.648 53.716 53.050 0.031 0.000 0.865 247 N CB 1.433 40.025 38.487 0.175 0.000 1.066 247 N HN 0.401 nan 8.380 nan 0.000 0.515 248 G N 0.842 109.560 108.800 -0.137 0.000 2.143 248 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.249 248 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.249 248 G C -0.172 174.526 174.900 -0.337 0.000 0.981 248 G CA -0.195 44.760 45.100 -0.240 0.000 0.665 248 G HN 0.274 nan 8.290 nan 0.000 0.528 249 F N 1.072 121.018 119.950 -0.006 0.000 2.404 249 F HA 0.543 5.069 4.527 -0.000 0.000 0.345 249 F C 0.833 176.626 175.800 -0.010 0.000 1.110 249 F CA -0.748 57.247 58.000 -0.008 0.000 1.130 249 F CB 1.128 40.120 39.000 -0.012 0.000 1.129 249 F HN 0.144 nan 8.300 nan 0.000 0.500 250 E N 2.059 122.355 120.200 0.160 0.000 2.529 250 E HA 0.098 4.448 4.350 -0.000 0.000 0.259 250 E C 0.198 176.856 176.600 0.096 0.000 0.966 250 E CA 0.182 56.643 56.400 0.102 0.000 0.937 250 E CB 0.699 30.448 29.700 0.081 0.000 0.923 250 E HN 0.477 nan 8.360 nan 0.000 0.468 251 V N 1.258 121.207 119.914 0.058 0.000 3.382 251 V HA 0.276 4.396 4.120 -0.000 0.000 0.296 251 V C 0.374 176.480 176.094 0.020 0.000 1.529 251 V CA -0.363 61.952 62.300 0.026 0.000 1.048 251 V CB -0.263 31.568 31.823 0.014 0.000 0.878 251 V HN 0.586 nan 8.190 nan 0.000 0.442 252 N N 4.070 122.791 118.700 0.036 0.000 2.427 252 N HA 0.191 4.931 4.740 -0.000 0.000 0.269 252 N C -0.976 174.575 175.510 0.068 0.000 1.235 252 N CA -1.612 51.462 53.050 0.040 0.000 0.934 252 N CB 1.433 39.942 38.487 0.037 0.000 1.121 252 N HN 0.244 nan 8.380 nan 0.000 0.480 253 P HA -0.097 nan 4.420 nan 0.000 0.228 253 P C -0.137 177.293 177.300 0.216 0.000 1.151 253 P CA 1.130 64.336 63.100 0.176 0.000 0.770 253 P CB 0.313 32.091 31.700 0.131 0.000 0.786 254 E N -0.042 120.219 120.200 0.102 0.000 2.419 254 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 254 E C 0.407 177.025 176.600 0.029 0.000 1.040 254 E CA 0.062 56.490 56.400 0.047 0.000 0.900 254 E CB 0.149 29.864 29.700 0.026 0.000 1.054 254 E HN 0.335 nan 8.360 nan 0.000 0.462 255 T N -3.018 111.573 114.554 0.061 0.000 2.912 255 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 255 T C 0.859 175.603 174.700 0.073 0.000 1.030 255 T CA -0.871 61.258 62.100 0.047 0.000 1.020 255 T CB 2.487 71.385 68.868 0.050 0.000 1.056 255 T HN -0.029 nan 8.240 nan 0.000 0.480 256 E N 0.219 120.444 120.200 0.040 0.000 2.031 256 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 256 E C 1.821 178.483 176.600 0.104 0.000 0.994 256 E CA 0.848 57.281 56.400 0.054 0.000 0.800 256 E CB -0.182 29.527 29.700 0.016 0.000 0.752 256 E HN 0.532 nan 8.360 nan 0.000 0.447 257 L N 0.776 122.045 121.223 0.076 0.000 1.997 257 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 257 L C 2.280 179.202 176.870 0.086 0.000 1.074 257 L CA 2.642 57.528 54.840 0.077 0.000 0.763 257 L CB -1.248 40.850 42.059 0.066 0.000 0.890 257 L HN 0.314 nan 8.230 nan 0.000 0.434 258 G N -2.039 106.817 108.800 0.093 0.000 2.394 258 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.215 258 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.215 258 G C 1.599 176.543 174.900 0.072 0.000 1.165 258 G CA 0.664 45.810 45.100 0.077 0.000 0.784 258 G HN 0.432 nan 8.290 nan 0.000 0.535 259 F N 1.246 121.181 119.950 -0.025 0.000 2.095 259 F HA -0.042 4.484 4.527 -0.000 0.000 0.298 259 F C 2.752 178.524 175.800 -0.047 0.000 1.104 259 F CA 1.990 59.969 58.000 -0.036 0.000 1.232 259 F CB -0.055 38.929 39.000 -0.027 0.000 0.987 259 F HN 0.067 nan 8.300 nan 0.000 0.475 260 R N 0.173 120.756 120.500 0.138 0.000 2.066 260 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 260 R C 2.049 178.287 176.300 -0.104 0.000 1.131 260 R CA 1.695 57.808 56.100 0.022 0.000 0.955 260 R CB -0.348 29.988 30.300 0.060 0.000 0.851 260 R HN 0.233 nan 8.270 nan 0.000 0.432 261 N N 0.594 119.241 118.700 -0.088 0.000 2.149 261 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 261 N C 1.674 177.046 175.510 -0.229 0.000 1.019 261 N CA 1.347 54.301 53.050 -0.160 0.000 0.857 261 N CB -0.323 38.107 38.487 -0.095 0.000 0.997 261 N HN 0.310 nan 8.380 nan 0.000 0.426 262 R N 0.691 121.059 120.500 -0.220 0.000 2.090 262 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 262 R C 0.937 177.069 176.300 -0.280 0.000 1.110 262 R CA 1.301 57.249 56.100 -0.253 0.000 0.973 262 R CB 0.033 30.170 30.300 -0.272 0.000 0.869 262 R HN 0.060 nan 8.270 nan 0.000 0.440 263 D N -0.292 119.922 120.400 -0.311 0.000 2.123 263 D HA -0.069 4.570 4.640 -0.000 0.000 0.200 263 D C 1.695 177.795 176.300 -0.334 0.000 0.976 263 D CA 1.647 55.485 54.000 -0.271 0.000 0.831 263 D CB -0.188 40.455 40.800 -0.262 0.000 0.974 263 D HN 0.252 nan 8.370 nan 0.000 0.469 264 T N 1.116 115.462 114.554 -0.348 0.000 2.684 264 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 264 T C 2.066 176.362 174.700 -0.674 0.000 1.036 264 T CA 1.629 63.433 62.100 -0.494 0.000 1.148 264 T CB -0.371 68.258 68.868 -0.398 0.000 0.863 264 T HN 0.172 nan 8.240 nan 0.000 0.436 265 A N 1.750 124.294 122.820 -0.461 0.000 1.903 265 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 265 A C 2.616 180.043 177.584 -0.262 0.000 1.191 265 A CA 2.324 54.159 52.037 -0.337 0.000 0.638 265 A CB -1.034 17.805 19.000 -0.269 0.000 0.823 265 A HN 0.491 nan 8.150 nan 0.000 0.451 266 S N -0.100 115.459 115.700 -0.235 0.000 2.383 266 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 266 S C 2.284 176.837 174.600 -0.078 0.000 1.026 266 S CA 1.111 59.270 58.200 -0.069 0.000 0.981 266 S CB -0.521 62.726 63.200 0.080 0.000 0.818 266 S HN 0.839 nan 8.310 nan 0.000 0.472 267 A N 2.145 124.678 122.820 -0.478 0.000 1.902 267 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 267 A C 1.835 179.304 177.584 -0.192 0.000 1.181 267 A CA 1.554 53.243 52.037 -0.579 0.000 0.623 267 A CB -0.928 17.681 19.000 -0.653 0.000 0.818 267 A HN 0.501 nan 8.150 nan 0.000 0.443 268 H N -0.354 118.628 119.070 -0.147 0.000 2.390 268 H HA -0.098 4.457 4.556 -0.000 0.000 0.298 268 H C 2.195 177.500 175.328 -0.037 0.000 1.106 268 H CA 1.679 57.675 56.048 -0.088 0.000 1.297 268 H CB -0.795 28.906 29.762 -0.101 0.000 1.375 268 H HN 0.318 nan 8.280 nan 0.000 0.509 269 V N 0.265 120.235 119.914 0.093 0.000 2.453 269 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 269 V C 2.392 178.539 176.094 0.088 0.000 1.048 269 V CA 1.871 64.226 62.300 0.092 0.000 1.049 269 V CB -0.750 31.135 31.823 0.103 0.000 0.672 269 V HN 0.416 nan 8.190 nan 0.000 0.457 270 T N -0.457 114.162 114.554 0.108 0.000 2.684 270 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 270 T C 2.181 176.925 174.700 0.074 0.000 1.036 270 T CA 1.979 64.148 62.100 0.115 0.000 1.148 270 T CB -0.336 68.682 68.868 0.250 0.000 0.863 270 T HN 0.453 nan 8.240 nan 0.000 0.436 271 S N 0.600 116.340 115.700 0.066 0.000 2.359 271 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 271 S C 2.013 176.640 174.600 0.045 0.000 1.039 271 S CA 1.321 59.554 58.200 0.055 0.000 1.042 271 S CB -0.530 62.712 63.200 0.070 0.000 0.915 271 S HN 0.442 nan 8.310 nan 0.000 0.439 272 I N 1.306 121.904 120.570 0.047 0.000 2.179 272 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 272 I C 2.705 178.844 176.117 0.037 0.000 1.088 272 I CA 1.158 62.480 61.300 0.038 0.000 1.357 272 I CB -0.537 37.488 38.000 0.042 0.000 1.051 272 I HN 0.353 nan 8.210 nan 0.000 0.409 273 A N 0.745 123.589 122.820 0.040 0.000 1.883 273 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 273 A C 2.533 180.134 177.584 0.027 0.000 1.186 273 A CA 2.077 54.130 52.037 0.027 0.000 0.624 273 A CB -0.925 18.087 19.000 0.020 0.000 0.822 273 A HN 0.443 nan 8.150 nan 0.000 0.444 274 A N -0.486 122.354 122.820 0.032 0.000 1.898 274 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 274 A C 2.148 179.754 177.584 0.037 0.000 1.181 274 A CA 2.049 54.106 52.037 0.033 0.000 0.620 274 A CB -0.464 18.558 19.000 0.035 0.000 0.819 274 A HN 0.457 nan 8.150 nan 0.000 0.442 275 R N 0.975 121.496 120.500 0.034 0.000 2.113 275 R HA -0.218 4.122 4.340 -0.000 0.000 0.244 275 R C 2.229 178.550 176.300 0.036 0.000 1.142 275 R CA 2.440 58.559 56.100 0.032 0.000 0.953 275 R CB -0.704 29.613 30.300 0.027 0.000 0.860 275 R HN 0.771 nan 8.270 nan 0.000 0.438 276 Q N -1.368 118.457 119.800 0.042 0.000 2.415 276 Q HA 0.160 4.499 4.340 -0.000 0.000 0.206 276 Q C 0.555 176.606 176.000 0.084 0.000 0.946 276 Q CA 0.643 56.479 55.803 0.055 0.000 0.951 276 Q CB 0.376 29.150 28.738 0.060 0.000 1.026 276 Q HN 0.466 nan 8.270 nan 0.000 0.510 277 G N 0.534 109.377 108.800 0.072 0.000 2.131 277 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 277 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 277 G C 0.118 175.115 174.900 0.161 0.000 0.990 277 G CA -0.034 45.117 45.100 0.086 0.000 0.671 277 G HN 0.264 nan 8.290 nan 0.000 0.521 278 V N 0.383 120.348 119.914 0.085 0.000 2.681 278 V HA 0.074 4.194 4.120 -0.000 0.000 0.306 278 V C 1.745 177.857 176.094 0.030 0.000 1.077 278 V CA 1.573 63.871 62.300 -0.005 0.000 1.224 278 V CB 0.991 32.780 31.823 -0.056 0.000 0.879 278 V HN 0.513 nan 8.190 nan 0.000 0.494 279 E N 2.991 123.216 120.200 0.042 0.000 2.112 279 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 279 E C -0.005 176.617 176.600 0.036 0.000 0.979 279 E CA 0.608 57.047 56.400 0.065 0.000 0.814 279 E CB 0.237 29.999 29.700 0.103 0.000 0.762 279 E HN 0.568 nan 8.360 nan 0.000 0.460 280 V N 0.643 120.557 119.914 -0.001 0.000 2.841 280 V HA 0.378 4.498 4.120 -0.000 0.000 0.310 280 V C -0.756 175.206 176.094 -0.220 0.000 1.090 280 V CA -1.196 61.062 62.300 -0.070 0.000 0.930 280 V CB 2.067 33.898 31.823 0.012 0.000 1.014 280 V HN -0.015 nan 8.190 nan 0.000 0.425 281 V N 1.533 121.295 119.914 -0.254 0.000 2.513 281 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 281 V C -0.239 175.567 176.094 -0.479 0.000 1.035 281 V CA -0.877 61.207 62.300 -0.360 0.000 0.889 281 V CB 1.619 33.302 31.823 -0.233 0.000 0.988 281 V HN 0.905 nan 8.190 nan 0.000 0.440 282 R N 3.157 123.288 120.500 -0.615 0.000 2.221 282 R HA 0.741 5.080 4.340 -0.000 0.000 0.327 282 R C -0.812 175.262 176.300 -0.376 0.000 1.033 282 R CA -0.195 55.617 56.100 -0.481 0.000 0.887 282 R CB 1.459 31.465 30.300 -0.490 0.000 1.057 282 R HN 1.084 nan 8.270 nan 0.000 0.455 283 V N 1.087 120.776 119.914 -0.374 0.000 3.049 283 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 283 V C -0.213 175.668 176.094 -0.354 0.000 1.148 283 V CA -0.753 61.291 62.300 -0.426 0.000 0.990 283 V CB 2.010 33.409 31.823 -0.707 0.000 1.039 283 V HN 0.876 nan 8.190 nan 0.000 0.430 284 H N 0.882 119.889 119.070 -0.104 0.000 2.287 284 H HA 0.223 4.779 4.556 -0.000 0.000 0.309 284 H C 0.482 175.820 175.328 0.016 0.000 1.059 284 H CA 1.844 57.877 56.048 -0.025 0.000 1.357 284 H CB 0.180 29.930 29.762 -0.020 0.000 1.409 284 H HN 0.819 nan 8.280 nan 0.000 0.515 285 D N 0.501 121.011 120.400 0.183 0.000 2.411 285 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 285 D C 0.911 177.320 176.300 0.182 0.000 1.156 285 D CA -0.067 54.032 54.000 0.165 0.000 0.874 285 D CB 0.971 41.849 40.800 0.130 0.000 1.034 285 D HN -0.044 nan 8.370 nan 0.000 0.502 286 V N 4.047 124.022 119.914 0.100 0.000 2.295 286 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 286 V C 2.364 178.513 176.094 0.092 0.000 1.049 286 V CA 2.165 64.511 62.300 0.077 0.000 1.024 286 V CB -0.708 31.135 31.823 0.034 0.000 0.648 286 V HN 0.715 nan 8.190 nan 0.000 0.447 287 A N 0.748 123.610 122.820 0.069 0.000 1.908 287 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 287 A C 2.493 180.090 177.584 0.021 0.000 1.181 287 A CA 2.432 54.495 52.037 0.043 0.000 0.627 287 A CB -0.740 18.281 19.000 0.035 0.000 0.818 287 A HN 0.683 nan 8.150 nan 0.000 0.445 288 S N -0.773 114.929 115.700 0.003 0.000 2.406 288 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 288 S C 1.665 176.161 174.600 -0.174 0.000 1.020 288 S CA 1.399 59.533 58.200 -0.109 0.000 0.965 288 S CB -0.708 62.379 63.200 -0.189 0.000 0.798 288 S HN 0.739 nan 8.310 nan 0.000 0.488 289 H N 0.988 120.033 119.070 -0.043 0.000 2.470 289 H HA 0.249 4.805 4.556 -0.000 0.000 0.289 289 H C 2.315 177.628 175.328 -0.026 0.000 1.033 289 H CA 1.136 57.159 56.048 -0.041 0.000 1.331 289 H CB -0.019 29.715 29.762 -0.047 0.000 1.414 289 H HN 0.320 nan 8.280 nan 0.000 0.545 290 R N 0.529 121.078 120.500 0.082 0.000 2.092 290 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 290 R C 2.184 178.497 176.300 0.022 0.000 1.119 290 R CA 1.331 57.457 56.100 0.044 0.000 0.970 290 R CB -0.160 30.160 30.300 0.034 0.000 0.864 290 R HN 0.329 nan 8.270 nan 0.000 0.440 291 M N 0.187 119.787 119.600 0.001 0.000 2.159 291 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 291 M C 2.080 178.376 176.300 -0.007 0.000 1.063 291 M CA 1.996 57.291 55.300 -0.009 0.000 1.110 291 M CB -0.144 32.441 32.600 -0.024 0.000 1.374 291 M HN 0.324 nan 8.290 nan 0.000 0.411 292 A N -0.294 122.514 122.820 -0.020 0.000 1.858 292 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 292 A C 2.016 179.614 177.584 0.024 0.000 1.190 292 A CA 1.878 53.914 52.037 -0.001 0.000 0.617 292 A CB -1.176 17.811 19.000 -0.022 0.000 0.827 292 A HN 0.402 nan 8.150 nan 0.000 0.443 293 V N 0.376 120.311 119.914 0.034 0.000 2.392 293 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 293 V C 2.595 178.705 176.094 0.028 0.000 1.059 293 V CA 2.233 64.555 62.300 0.035 0.000 1.051 293 V CB -0.694 31.152 31.823 0.039 0.000 0.658 293 V HN 0.517 nan 8.190 nan 0.000 0.455 294 E N -0.208 120.006 120.200 0.023 0.000 2.051 294 E HA -0.061 4.288 4.350 -0.000 0.000 0.189 294 E C 2.266 178.876 176.600 0.018 0.000 0.979 294 E CA 1.039 57.451 56.400 0.019 0.000 0.803 294 E CB -0.240 29.469 29.700 0.016 0.000 0.761 294 E HN 0.487 nan 8.360 nan 0.000 0.451 295 I N 1.214 121.795 120.570 0.017 0.000 2.127 295 I HA -0.261 3.908 4.170 -0.000 0.000 0.241 295 I C 2.476 178.604 176.117 0.018 0.000 1.075 295 I CA 1.340 62.650 61.300 0.016 0.000 1.334 295 I CB -0.911 37.098 38.000 0.016 0.000 1.040 295 I HN -0.014 nan 8.210 nan 0.000 0.405 296 A N 0.681 123.515 122.820 0.022 0.000 1.902 296 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 296 A C 2.551 180.150 177.584 0.025 0.000 1.181 296 A CA 2.273 54.325 52.037 0.024 0.000 0.623 296 A CB -0.732 18.286 19.000 0.029 0.000 0.818 296 A HN 0.444 nan 8.150 nan 0.000 0.443 297 S N -0.022 115.694 115.700 0.027 0.000 2.368 297 S HA 0.003 4.472 4.470 -0.000 0.000 0.224 297 S C 2.305 176.919 174.600 0.025 0.000 1.029 297 S CA 1.051 59.268 58.200 0.029 0.000 0.988 297 S CB -0.510 62.708 63.200 0.030 0.000 0.838 297 S HN 0.813 nan 8.310 nan 0.000 0.462 298 A N 1.380 124.212 122.820 0.020 0.000 1.940 298 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 298 A C 2.046 179.639 177.584 0.016 0.000 1.176 298 A CA 1.290 53.337 52.037 0.017 0.000 0.631 298 A CB -0.679 18.329 19.000 0.014 0.000 0.814 298 A HN 0.501 nan 8.150 nan 0.000 0.446 299 I N -1.671 118.909 120.570 0.017 0.000 2.235 299 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 299 I C 2.678 178.806 176.117 0.018 0.000 1.085 299 I CA 1.223 62.532 61.300 0.015 0.000 1.378 299 I CB -0.382 37.627 38.000 0.014 0.000 1.076 299 I HN 0.327 nan 8.210 nan 0.000 0.415 300 R N 1.464 121.978 120.500 0.022 0.000 2.096 300 R HA -0.163 4.176 4.340 -0.000 0.000 0.240 300 R C 1.779 178.096 176.300 0.028 0.000 1.139 300 R CA 1.604 57.720 56.100 0.027 0.000 0.952 300 R CB -0.203 30.116 30.300 0.032 0.000 0.854 300 R HN 0.347 nan 8.270 nan 0.000 0.436 301 L N 0.335 121.575 121.223 0.028 0.000 2.685 301 L HA 0.233 4.573 4.340 -0.000 0.000 0.233 301 L C 2.063 178.943 176.870 0.018 0.000 1.173 301 L CA 0.012 54.868 54.840 0.026 0.000 0.961 301 L CB 0.186 42.263 42.059 0.029 0.000 1.217 301 L HN 0.199 nan 8.230 nan 0.000 0.478 302 A N 0.446 123.275 122.820 0.016 0.000 1.935 302 A HA -0.306 4.014 4.320 -0.000 0.000 0.224 302 A C 1.099 178.688 177.584 0.009 0.000 1.324 302 A CA 2.186 54.230 52.037 0.012 0.000 0.686 302 A CB -0.527 18.479 19.000 0.011 0.000 0.837 302 A HN 0.473 nan 8.150 nan 0.000 0.481 303 D N 0.000 120.405 120.400 0.009 0.000 6.856 303 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 303 D CA 0.000 54.003 54.000 0.006 0.000 0.868 303 D CB 0.000 40.803 40.800 0.005 0.000 0.688 303 D HN 0.000 nan 8.370 nan 0.000 0.683