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 2azj_1_B DATA FIRST_RESID 3 DATA SEQUENCE IIEFWLEAKA TIDRLIEQFL NSNRDWDLVD ISSYILKDGK RFRGTLNMFF DATA SEQUENCE TVALGGDIKD SYGGALAIEI LHSASLALCD IVDLDATRRG DKAAWVVYGN DATA SEQUENCE RKVIFITNYL IPTALRIIQT SYGDDALNTS IELWKDTSVG ALRDMYDNSD DATA SEQUENCE YIRTIELKTG SLFKLSTVLS AYASKHYNTK QQMLDVGKYL GIIYQVIDDF DATA SEQUENCE VDYKTKKVEE IDGSAKQLFK YYREGKLEEY VRSVYLEYKQ KYDELISNIP DATA SEQUENCE FQSKYLSEIR SLPEFLANGL LKEA 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.988 176.117 -0.214 0.000 1.063 3 I CA 0.000 61.216 61.300 -0.140 0.000 1.566 3 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 4 I N 3.078 123.604 120.570 -0.073 0.000 3.968 4 I HA 0.069 4.244 4.170 0.008 0.000 0.328 4 I C 2.141 178.327 176.117 0.115 0.000 1.290 4 I CA 0.670 61.974 61.300 0.006 0.000 1.163 4 I CB 0.094 38.191 38.000 0.162 0.000 1.024 4 I HN 0.401 nan 8.210 nan 0.000 0.413 5 E N 0.422 120.680 120.200 0.098 0.000 2.333 5 E HA -0.281 4.074 4.350 0.008 0.000 0.200 5 E C 1.518 178.247 176.600 0.215 0.000 1.010 5 E CA 1.341 57.820 56.400 0.131 0.000 0.841 5 E CB -0.319 29.449 29.700 0.114 0.000 0.757 5 E HN 0.509 nan 8.360 nan 0.000 0.508 6 F N 0.089 120.045 119.950 0.009 0.000 2.390 6 F HA 0.123 4.655 4.527 0.008 0.000 0.281 6 F C 1.976 177.809 175.800 0.056 0.000 1.016 6 F CA -0.058 57.959 58.000 0.028 0.000 1.286 6 F CB -0.729 38.280 39.000 0.015 0.000 1.134 6 F HN 0.023 nan 8.300 nan 0.000 0.597 7 W N 1.744 123.009 121.300 -0.058 0.000 2.280 7 W HA -0.314 4.352 4.660 0.010 0.000 0.332 7 W C 2.031 178.492 176.519 -0.097 0.000 1.300 7 W CA 2.879 60.143 57.345 -0.135 0.000 1.274 7 W CB -0.954 28.386 29.460 -0.200 0.000 1.141 7 W HN 0.106 nan 8.180 nan 0.000 0.474 8 L N -0.121 121.004 121.223 -0.163 0.000 2.079 8 L HA -0.227 4.119 4.340 0.008 0.000 0.210 8 L C 2.626 179.342 176.870 -0.257 0.000 1.081 8 L CA 2.090 56.730 54.840 -0.334 0.000 0.752 8 L CB -1.038 40.952 42.059 -0.115 0.000 0.896 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 E N 0.303 120.399 120.200 -0.173 0.000 2.158 9 E HA -0.161 4.194 4.350 0.008 0.000 0.191 9 E C 2.141 178.605 176.600 -0.228 0.000 0.982 9 E CA 0.973 57.278 56.400 -0.158 0.000 0.823 9 E CB 0.147 29.792 29.700 -0.091 0.000 0.766 9 E HN 0.445 nan 8.360 nan 0.000 0.468 10 A N 1.405 124.015 122.820 -0.349 0.000 1.935 10 A HA -0.046 4.279 4.320 0.008 0.000 0.214 10 A C 2.075 179.533 177.584 -0.210 0.000 1.178 10 A CA 0.955 52.790 52.037 -0.337 0.000 0.640 10 A CB -0.293 18.377 19.000 -0.551 0.000 0.825 10 A HN 0.133 nan 8.150 nan 0.000 0.447 11 K N -0.026 120.208 120.400 -0.276 0.000 2.281 11 K HA -0.117 4.208 4.320 0.008 0.000 0.203 11 K C 1.830 178.320 176.600 -0.184 0.000 1.046 11 K CA 1.112 57.245 56.287 -0.256 0.000 0.938 11 K CB -0.211 31.945 32.500 -0.573 0.000 0.737 11 K HN 0.420 nan 8.250 nan 0.000 0.458 12 A N -0.177 122.532 122.820 -0.184 0.000 1.935 12 A HA -0.029 4.296 4.320 0.008 0.000 0.214 12 A C 2.023 179.561 177.584 -0.077 0.000 1.178 12 A CA 1.388 53.351 52.037 -0.122 0.000 0.640 12 A CB -0.410 18.519 19.000 -0.118 0.000 0.825 12 A HN 0.316 nan 8.150 nan 0.000 0.447 13 T N 0.473 114.983 114.554 -0.073 0.000 2.777 13 T HA -0.046 4.309 4.350 0.008 0.000 0.266 13 T C 1.798 176.491 174.700 -0.012 0.000 1.040 13 T CA 1.390 63.476 62.100 -0.024 0.000 1.141 13 T CB -0.355 68.531 68.868 0.030 0.000 0.868 13 T HN 0.383 nan 8.240 nan 0.000 0.444 14 I N 1.432 121.995 120.570 -0.010 0.000 2.179 14 I HA -0.185 3.990 4.170 0.008 0.000 0.242 14 I C 2.257 178.372 176.117 -0.004 0.000 1.088 14 I CA 1.259 62.564 61.300 0.008 0.000 1.357 14 I CB -0.343 37.669 38.000 0.020 0.000 1.051 14 I HN 0.159 nan 8.210 nan 0.000 0.409 15 D N 0.262 120.651 120.400 -0.018 0.000 2.218 15 D HA -0.171 4.474 4.640 0.008 0.000 0.204 15 D C 2.212 178.508 176.300 -0.007 0.000 0.976 15 D CA 0.779 54.772 54.000 -0.011 0.000 0.853 15 D CB -0.264 40.519 40.800 -0.027 0.000 0.939 15 D HN 0.190 nan 8.370 nan 0.000 0.481 16 R N 0.787 121.275 120.500 -0.021 0.000 2.075 16 R HA 0.025 4.370 4.340 0.008 0.000 0.226 16 R C 2.411 178.697 176.300 -0.023 0.000 1.114 16 R CA 0.328 56.413 56.100 -0.024 0.000 0.972 16 R CB -0.630 29.646 30.300 -0.039 0.000 0.869 16 R HN 0.225 nan 8.270 nan 0.000 0.437 17 L N 0.408 121.610 121.223 -0.035 0.000 1.976 17 L HA -0.159 4.186 4.340 0.008 0.000 0.209 17 L C 2.580 179.466 176.870 0.025 0.000 1.071 17 L CA 1.342 56.158 54.840 -0.040 0.000 0.746 17 L CB -0.475 41.551 42.059 -0.054 0.000 0.890 17 L HN 0.128 nan 8.230 nan 0.000 0.432 18 I N -0.137 120.448 120.570 0.026 0.000 2.300 18 I HA -0.367 3.808 4.170 0.008 0.000 0.252 18 I C 2.568 178.775 176.117 0.149 0.000 1.119 18 I CA 1.493 62.837 61.300 0.073 0.000 1.384 18 I CB -0.236 37.791 38.000 0.045 0.000 1.062 18 I HN 0.410 nan 8.210 nan 0.000 0.426 19 E N 0.459 120.710 120.200 0.086 0.000 2.028 19 E HA -0.234 4.121 4.350 0.008 0.000 0.190 19 E C 2.211 178.858 176.600 0.078 0.000 0.984 19 E CA 0.949 57.393 56.400 0.074 0.000 0.800 19 E CB 0.110 29.831 29.700 0.033 0.000 0.758 19 E HN 0.387 nan 8.360 nan 0.000 0.448 20 Q N -0.220 119.619 119.800 0.065 0.000 2.170 20 Q HA -0.185 4.160 4.340 0.008 0.000 0.203 20 Q C 2.018 178.070 176.000 0.088 0.000 0.976 20 Q CA 1.190 57.024 55.803 0.051 0.000 0.858 20 Q CB -0.442 28.310 28.738 0.023 0.000 0.907 20 Q HN 0.391 nan 8.270 nan 0.000 0.433 21 F N 1.109 121.053 119.950 -0.010 0.000 2.060 21 F HA -0.122 4.410 4.527 0.009 0.000 0.295 21 F C 2.014 177.832 175.800 0.030 0.000 1.120 21 F CA 0.935 58.936 58.000 0.002 0.000 1.205 21 F CB -0.252 38.742 39.000 -0.010 0.000 0.986 21 F HN -0.060 nan 8.300 nan 0.000 0.470 22 L N 0.578 121.857 121.223 0.093 0.000 2.351 22 L HA -0.257 4.088 4.340 0.008 0.000 0.220 22 L C 1.864 178.698 176.870 -0.061 0.000 1.127 22 L CA 1.380 56.218 54.840 -0.003 0.000 0.786 22 L CB -0.791 41.338 42.059 0.117 0.000 0.914 22 L HN 0.304 nan 8.230 nan 0.000 0.443 23 N N -1.097 117.575 118.700 -0.047 0.000 2.251 23 N HA -0.133 4.612 4.740 0.008 0.000 0.181 23 N C 1.751 177.222 175.510 -0.065 0.000 1.019 23 N CA 0.910 53.938 53.050 -0.036 0.000 0.862 23 N CB 0.125 38.605 38.487 -0.012 0.000 0.992 23 N HN -0.041 nan 8.380 nan 0.000 0.429 24 S N -0.728 114.910 115.700 -0.104 0.000 2.727 24 S HA 0.119 4.594 4.470 0.008 0.000 0.226 24 S C -0.173 174.355 174.600 -0.119 0.000 0.963 24 S CA 0.253 58.395 58.200 -0.096 0.000 0.950 24 S CB -0.596 62.555 63.200 -0.082 0.000 0.779 24 S HN 0.312 nan 8.310 nan 0.000 0.532 25 N N 0.345 118.963 118.700 -0.136 0.000 2.628 25 N HA 0.291 5.037 4.740 0.008 0.000 0.299 25 N C 0.651 176.178 175.510 0.029 0.000 1.834 25 N CA -0.395 52.625 53.050 -0.050 0.000 0.871 25 N CB 0.472 38.861 38.487 -0.164 0.000 1.377 25 N HN -0.034 nan 8.380 nan 0.000 0.493 26 R N 0.276 120.776 120.500 0.001 0.000 2.193 26 R HA -0.019 4.326 4.340 0.008 0.000 0.229 26 R C 0.459 176.758 176.300 -0.002 0.000 1.110 26 R CA 0.893 56.998 56.100 0.008 0.000 0.988 26 R CB -0.111 30.183 30.300 -0.010 0.000 0.871 26 R HN 0.429 nan 8.270 nan 0.000 0.458 27 D N -0.736 119.639 120.400 -0.040 0.000 2.221 27 D HA -0.188 4.458 4.640 0.008 0.000 0.204 27 D C 1.213 177.344 176.300 -0.282 0.000 0.982 27 D CA 0.922 54.816 54.000 -0.178 0.000 0.857 27 D CB -0.143 40.496 40.800 -0.268 0.000 0.934 27 D HN 0.316 nan 8.370 nan 0.000 0.475 28 W N 1.456 122.689 121.300 -0.113 0.000 3.180 28 W HA 0.039 4.704 4.660 0.009 0.000 0.254 28 W C 1.475 177.996 176.519 0.005 0.000 1.318 28 W CA -0.281 57.013 57.345 -0.084 0.000 1.608 28 W CB 0.147 29.536 29.460 -0.118 0.000 1.124 28 W HN -0.150 nan 8.180 nan 0.000 0.694 29 D N 0.151 120.628 120.400 0.129 0.000 2.263 29 D HA -0.160 4.485 4.640 0.008 0.000 0.208 29 D C 2.123 178.490 176.300 0.112 0.000 0.971 29 D CA 0.911 54.981 54.000 0.117 0.000 0.867 29 D CB -0.304 40.534 40.800 0.064 0.000 0.929 29 D HN 0.170 nan 8.370 nan 0.000 0.492 30 L N 0.719 121.976 121.223 0.056 0.000 2.261 30 L HA -0.149 4.196 4.340 0.008 0.000 0.216 30 L C 1.619 178.591 176.870 0.170 0.000 1.114 30 L CA 1.248 56.126 54.840 0.063 0.000 0.777 30 L CB 0.043 42.073 42.059 -0.048 0.000 0.910 30 L HN 0.007 nan 8.230 nan 0.000 0.440 31 V N -4.954 115.093 119.914 0.220 0.000 3.070 31 V HA 0.365 4.490 4.120 0.008 0.000 0.345 31 V C -0.232 176.048 176.094 0.311 0.000 1.403 31 V CA -0.267 62.200 62.300 0.280 0.000 1.155 31 V CB -0.449 31.585 31.823 0.351 0.000 1.140 31 V HN 0.323 nan 8.190 nan 0.000 0.505 32 D N 0.453 121.000 120.400 0.245 0.000 2.760 32 D HA -0.232 4.413 4.640 0.008 0.000 0.244 32 D C 0.844 177.304 176.300 0.267 0.000 1.123 32 D CA 1.050 55.157 54.000 0.179 0.000 0.719 32 D CB -0.980 39.861 40.800 0.069 0.000 1.045 32 D HN 0.629 nan 8.370 nan 0.000 0.426 33 I N -0.358 120.402 120.570 0.317 0.000 2.179 33 I HA -0.287 3.888 4.170 0.008 0.000 0.242 33 I C 2.113 178.392 176.117 0.270 0.000 1.088 33 I CA 1.520 63.048 61.300 0.380 0.000 1.357 33 I CB 0.051 38.243 38.000 0.320 0.000 1.051 33 I HN 0.081 nan 8.210 nan 0.000 0.409 34 S N 0.961 116.755 115.700 0.157 0.000 2.380 34 S HA -0.246 4.229 4.470 0.008 0.000 0.229 34 S C 2.035 176.649 174.600 0.023 0.000 1.043 34 S CA 1.899 60.156 58.200 0.095 0.000 1.038 34 S CB -0.575 62.663 63.200 0.064 0.000 0.872 34 S HN 0.787 nan 8.310 nan 0.000 0.456 35 S N 0.168 115.819 115.700 -0.083 0.000 2.440 35 S HA -0.135 4.340 4.470 0.008 0.000 0.238 35 S C 1.495 175.911 174.600 -0.307 0.000 1.010 35 S CA 1.073 59.135 58.200 -0.230 0.000 0.972 35 S CB -0.658 62.326 63.200 -0.360 0.000 0.774 35 S HN 0.657 nan 8.310 nan 0.000 0.501 36 Y N 0.753 121.072 120.300 0.032 0.000 2.262 36 Y HA 0.263 4.817 4.550 0.008 0.000 0.295 36 Y C 2.455 178.360 175.900 0.008 0.000 1.121 36 Y CA 0.037 58.146 58.100 0.014 0.000 1.144 36 Y CB -0.171 38.305 38.460 0.026 0.000 1.043 36 Y HN 0.190 nan 8.280 nan 0.000 0.528 37 I N 0.291 120.971 120.570 0.182 0.000 2.361 37 I HA -0.225 3.950 4.170 0.008 0.000 0.251 37 I C 1.546 177.704 176.117 0.068 0.000 1.133 37 I CA 1.719 63.092 61.300 0.123 0.000 1.413 37 I CB -1.012 37.086 38.000 0.163 0.000 1.073 37 I HN 0.303 nan 8.210 nan 0.000 0.424 38 L N -0.148 121.102 121.223 0.045 0.000 2.607 38 L HA 0.049 4.394 4.340 0.008 0.000 0.228 38 L C 2.061 178.930 176.870 -0.001 0.000 1.123 38 L CA -0.096 54.757 54.840 0.021 0.000 0.890 38 L CB -0.276 41.792 42.059 0.016 0.000 1.103 38 L HN 0.042 nan 8.230 nan 0.000 0.468 39 K N 1.291 121.682 120.400 -0.016 0.000 2.160 39 K HA -0.181 4.144 4.320 0.008 0.000 0.206 39 K C 0.720 177.306 176.600 -0.023 0.000 1.047 39 K CA 1.211 57.478 56.287 -0.034 0.000 0.930 39 K CB -0.039 32.438 32.500 -0.039 0.000 0.720 39 K HN 0.255 nan 8.250 nan 0.000 0.450 40 D N -1.519 118.873 120.400 -0.013 0.000 2.344 40 D HA 0.185 4.831 4.640 0.008 0.000 0.239 40 D C 0.420 176.749 176.300 0.049 0.000 1.064 40 D CA -0.295 53.718 54.000 0.021 0.000 0.829 40 D CB 1.641 42.467 40.800 0.044 0.000 1.129 40 D HN 0.191 nan 8.370 nan 0.000 0.506 41 G N 3.462 112.296 108.800 0.056 0.000 2.784 41 G HA2 -0.066 3.900 3.960 0.008 0.000 0.208 41 G HA3 -0.066 3.900 3.960 0.008 0.000 0.208 41 G C 1.329 176.301 174.900 0.121 0.000 1.120 41 G CA -0.007 45.134 45.100 0.068 0.000 0.774 41 G HN 0.452 nan 8.290 nan 0.000 0.528 42 K N 0.012 120.500 120.400 0.147 0.000 1.987 42 K HA -0.119 4.207 4.320 0.008 0.000 0.216 42 K C 0.971 177.867 176.600 0.494 0.000 1.051 42 K CA 1.222 57.696 56.287 0.310 0.000 0.942 42 K CB -0.091 32.298 32.500 -0.185 0.000 0.722 42 K HN -0.043 nan 8.250 nan 0.000 0.444 43 R N -1.987 118.711 120.500 0.329 0.000 3.762 43 R HA -0.148 4.197 4.340 0.008 0.000 0.328 43 R C 0.911 177.521 176.300 0.517 0.000 1.164 43 R CA 0.856 57.157 56.100 0.336 0.000 0.861 43 R CB -2.907 27.540 30.300 0.246 0.000 1.408 43 R HN 0.338 nan 8.270 nan 0.000 0.502 44 F N 1.168 121.254 119.950 0.226 0.000 2.065 44 F HA -0.255 4.279 4.527 0.012 0.000 0.298 44 F C 2.608 178.443 175.800 0.058 0.000 1.112 44 F CA 1.661 59.753 58.000 0.155 0.000 1.212 44 F CB -0.220 38.846 39.000 0.111 0.000 0.975 44 F HN 0.109 nan 8.300 nan 0.000 0.476 45 R N 0.239 120.784 120.500 0.075 0.000 2.096 45 R HA -0.113 4.232 4.340 0.008 0.000 0.235 45 R C 2.522 178.848 176.300 0.043 0.000 1.127 45 R CA 1.102 57.135 56.100 -0.112 0.000 0.968 45 R CB -0.990 29.059 30.300 -0.419 0.000 0.861 45 R HN 0.361 nan 8.270 nan 0.000 0.440 46 G N 0.114 108.969 108.800 0.091 0.000 2.414 46 G HA2 -0.234 3.731 3.960 0.008 0.000 0.215 46 G HA3 -0.234 3.731 3.960 0.008 0.000 0.215 46 G C 1.356 176.354 174.900 0.163 0.000 1.188 46 G CA 1.186 46.353 45.100 0.112 0.000 0.783 46 G HN 0.228 nan 8.290 nan 0.000 0.537 47 T N 1.375 116.059 114.554 0.217 0.000 2.708 47 T HA -0.144 4.211 4.350 0.008 0.000 0.266 47 T C 2.222 177.091 174.700 0.282 0.000 1.037 47 T CA 1.186 63.432 62.100 0.244 0.000 1.146 47 T CB -0.348 68.745 68.868 0.375 0.000 0.865 47 T HN 0.114 nan 8.240 nan 0.000 0.435 48 L N 2.368 123.749 121.223 0.263 0.000 2.263 48 L HA -0.105 4.240 4.340 0.008 0.000 0.216 48 L C 1.921 179.020 176.870 0.383 0.000 1.111 48 L CA 1.548 56.580 54.840 0.321 0.000 0.773 48 L CB -0.762 41.494 42.059 0.329 0.000 0.906 48 L HN 0.274 nan 8.230 nan 0.000 0.439 49 N N -0.953 117.914 118.700 0.280 0.000 2.368 49 N HA -0.111 4.635 4.740 0.008 0.000 0.176 49 N C 1.689 177.338 175.510 0.233 0.000 1.021 49 N CA 1.101 54.292 53.050 0.235 0.000 0.888 49 N CB 0.065 38.647 38.487 0.159 0.000 0.995 49 N HN 0.455 nan 8.380 nan 0.000 0.437 50 M N -0.598 119.163 119.600 0.268 0.000 2.334 50 M HA -0.004 4.482 4.480 0.008 0.000 0.266 50 M C 1.842 178.411 176.300 0.449 0.000 1.082 50 M CA 0.691 56.173 55.300 0.304 0.000 1.141 50 M CB -0.347 32.406 32.600 0.255 0.000 1.380 50 M HN 0.024 nan 8.290 nan 0.000 0.440 51 F N 1.334 121.464 119.950 0.301 0.000 2.014 51 F HA -0.157 4.375 4.527 0.008 0.000 0.295 51 F C 1.820 177.514 175.800 -0.178 0.000 1.145 51 F CA 1.525 59.529 58.000 0.006 0.000 1.178 51 F CB -0.793 38.161 39.000 -0.077 0.000 0.972 51 F HN -0.069 nan 8.300 nan 0.000 0.476 52 F N 1.019 120.787 119.950 -0.303 0.000 2.346 52 F HA -0.174 4.359 4.527 0.010 0.000 0.301 52 F C 2.365 177.978 175.800 -0.311 0.000 1.070 52 F CA 1.591 59.326 58.000 -0.441 0.000 1.407 52 F CB -1.265 37.639 39.000 -0.160 0.000 1.072 52 F HN 0.038 nan 8.300 nan 0.000 0.543 53 T N -0.835 113.707 114.554 -0.021 0.000 2.684 53 T HA -0.096 4.259 4.350 0.008 0.000 0.253 53 T C 2.278 176.891 174.700 -0.145 0.000 1.057 53 T CA 1.443 63.522 62.100 -0.035 0.000 1.162 53 T CB -0.678 68.199 68.868 0.015 0.000 0.868 53 T HN -0.047 nan 8.240 nan 0.000 0.409 54 V N 2.303 122.091 119.914 -0.211 0.000 2.370 54 V HA -0.195 3.930 4.120 0.008 0.000 0.252 54 V C 2.530 178.231 176.094 -0.655 0.000 1.068 54 V CA 1.563 63.660 62.300 -0.339 0.000 1.061 54 V CB -1.248 30.348 31.823 -0.377 0.000 0.656 54 V HN 0.576 nan 8.190 nan 0.000 0.455 55 A N -0.997 121.311 122.820 -0.854 0.000 2.207 55 A HA 0.188 4.513 4.320 0.008 0.000 0.205 55 A C 1.392 178.725 177.584 -0.417 0.000 1.310 55 A CA 0.938 52.364 52.037 -1.018 0.000 0.926 55 A CB -0.568 17.769 19.000 -1.106 0.000 0.778 55 A HN 0.606 nan 8.150 nan 0.000 0.497 56 L N -2.844 118.234 121.223 -0.242 0.000 3.664 56 L HA 0.291 4.636 4.340 0.008 0.000 0.341 56 L C 1.250 178.197 176.870 0.128 0.000 1.247 56 L CA 0.287 55.112 54.840 -0.025 0.000 1.133 56 L CB 0.307 42.406 42.059 0.066 0.000 1.498 56 L HN 0.472 nan 8.230 nan 0.000 0.628 57 G N 0.364 109.182 108.800 0.029 0.000 2.175 57 G HA2 -0.218 3.748 3.960 0.008 0.000 0.244 57 G HA3 -0.218 3.748 3.960 0.008 0.000 0.244 57 G C 0.542 175.470 174.900 0.047 0.000 0.982 57 G CA -0.152 45.004 45.100 0.093 0.000 0.641 57 G HN 0.502 nan 8.290 nan 0.000 0.527 58 G N 0.021 108.826 108.800 0.008 0.000 2.444 58 G HA2 0.503 4.468 3.960 0.008 0.000 0.268 58 G HA3 0.503 4.468 3.960 0.008 0.000 0.268 58 G C -0.117 174.774 174.900 -0.014 0.000 1.203 58 G CA 0.121 45.217 45.100 -0.008 0.000 0.835 58 G HN 0.215 nan 8.290 nan 0.000 0.543 59 D N 0.235 120.631 120.400 -0.006 0.000 2.378 59 D HA -0.027 4.619 4.640 0.008 0.000 0.238 59 D C 1.448 177.725 176.300 -0.037 0.000 1.180 59 D CA -0.492 53.505 54.000 -0.006 0.000 0.895 59 D CB 1.205 42.004 40.800 -0.002 0.000 1.192 59 D HN 0.153 nan 8.370 nan 0.000 0.438 60 I N 0.569 121.117 120.570 -0.036 0.000 2.676 60 I HA -0.184 3.991 4.170 0.008 0.000 0.259 60 I C 1.545 177.411 176.117 -0.417 0.000 1.194 60 I CA 1.448 62.697 61.300 -0.085 0.000 1.473 60 I CB 0.015 38.028 38.000 0.022 0.000 1.096 60 I HN 0.159 nan 8.210 nan 0.000 0.443 61 K N 1.010 121.193 120.400 -0.361 0.000 2.002 61 K HA -0.124 4.201 4.320 0.008 0.000 0.209 61 K C 1.728 178.114 176.600 -0.356 0.000 1.048 61 K CA 1.736 57.716 56.287 -0.511 0.000 0.930 61 K CB -0.698 31.772 32.500 -0.051 0.000 0.714 61 K HN 0.307 nan 8.250 nan 0.000 0.438 62 D N 0.077 120.415 120.400 -0.103 0.000 2.280 62 D HA -0.144 4.501 4.640 0.008 0.000 0.206 62 D C 1.482 177.867 176.300 0.142 0.000 0.988 62 D CA 1.582 55.621 54.000 0.064 0.000 0.886 62 D CB -0.236 40.615 40.800 0.085 0.000 0.914 62 D HN 0.324 nan 8.370 nan 0.000 0.473 63 S N -0.795 114.897 115.700 -0.014 0.000 2.548 63 S HA -0.051 4.424 4.470 0.008 0.000 0.215 63 S C 1.750 176.426 174.600 0.127 0.000 0.976 63 S CA -0.324 57.929 58.200 0.088 0.000 0.908 63 S CB -0.282 62.943 63.200 0.043 0.000 0.781 63 S HN 0.079 nan 8.310 nan 0.000 0.519 64 Y N 3.037 123.404 120.300 0.113 0.000 2.053 64 Y HA -0.038 4.517 4.550 0.009 0.000 0.277 64 Y C 2.888 178.802 175.900 0.024 0.000 1.159 64 Y CA 0.872 59.003 58.100 0.052 0.000 1.125 64 Y CB -1.426 37.051 38.460 0.028 0.000 0.969 64 Y HN 0.383 nan 8.280 nan 0.000 0.492 65 G N -0.582 108.317 108.800 0.166 0.000 2.491 65 G HA2 -0.262 3.704 3.960 0.008 0.000 0.218 65 G HA3 -0.262 3.704 3.960 0.008 0.000 0.218 65 G C 2.087 177.013 174.900 0.044 0.000 1.180 65 G CA 1.273 46.373 45.100 0.001 0.000 0.774 65 G HN 0.597 nan 8.290 nan 0.000 0.562 66 G N 1.260 110.182 108.800 0.205 0.000 2.545 66 G HA2 -0.055 3.910 3.960 0.008 0.000 0.217 66 G HA3 -0.055 3.910 3.960 0.008 0.000 0.217 66 G C 2.138 177.111 174.900 0.121 0.000 1.218 66 G CA 2.119 47.371 45.100 0.252 0.000 0.787 66 G HN 0.788 nan 8.290 nan 0.000 0.571 67 A N 0.197 123.092 122.820 0.126 0.000 1.917 67 A HA -0.057 4.268 4.320 0.008 0.000 0.219 67 A C 2.409 180.011 177.584 0.030 0.000 1.182 67 A CA 2.078 54.169 52.037 0.089 0.000 0.633 67 A CB -0.562 18.508 19.000 0.116 0.000 0.819 67 A HN 0.519 nan 8.150 nan 0.000 0.448 68 L N -0.234 120.991 121.223 0.004 0.000 1.994 68 L HA -0.068 4.278 4.340 0.008 0.000 0.208 68 L C 2.708 179.476 176.870 -0.170 0.000 1.071 68 L CA 2.445 57.222 54.840 -0.105 0.000 0.745 68 L CB -1.291 40.678 42.059 -0.150 0.000 0.892 68 L HN 0.361 nan 8.230 nan 0.000 0.431 69 A N -0.148 122.588 122.820 -0.140 0.000 1.908 69 A HA -0.184 4.141 4.320 0.008 0.000 0.218 69 A C 2.198 179.724 177.584 -0.096 0.000 1.181 69 A CA 1.905 53.848 52.037 -0.155 0.000 0.627 69 A CB -0.781 18.152 19.000 -0.111 0.000 0.818 69 A HN 0.493 nan 8.150 nan 0.000 0.445 70 I N 0.076 120.625 120.570 -0.035 0.000 2.163 70 I HA -0.208 3.967 4.170 0.008 0.000 0.243 70 I C 2.427 178.542 176.117 -0.003 0.000 1.085 70 I CA 1.510 62.804 61.300 -0.009 0.000 1.347 70 I CB -1.375 36.628 38.000 0.006 0.000 1.044 70 I HN 0.378 nan 8.210 nan 0.000 0.408 71 E N 0.731 120.925 120.200 -0.011 0.000 2.046 71 E HA -0.111 4.244 4.350 0.008 0.000 0.190 71 E C 2.385 178.989 176.600 0.006 0.000 0.982 71 E CA 0.855 57.272 56.400 0.028 0.000 0.800 71 E CB -0.224 29.485 29.700 0.015 0.000 0.756 71 E HN 0.486 nan 8.360 nan 0.000 0.449 72 I N 1.194 121.706 120.570 -0.097 0.000 2.151 72 I HA -0.318 3.857 4.170 0.008 0.000 0.243 72 I C 2.434 178.498 176.117 -0.087 0.000 1.080 72 I CA 1.135 62.351 61.300 -0.140 0.000 1.339 72 I CB -0.348 37.478 38.000 -0.290 0.000 1.039 72 I HN 0.064 nan 8.210 nan 0.000 0.409 73 L N -0.613 120.571 121.223 -0.066 0.000 2.141 73 L HA -0.239 4.106 4.340 0.008 0.000 0.209 73 L C 2.659 179.677 176.870 0.246 0.000 1.094 73 L CA 1.335 56.181 54.840 0.009 0.000 0.763 73 L CB -0.967 41.129 42.059 0.062 0.000 0.908 73 L HN 0.404 nan 8.230 nan 0.000 0.437 74 H N -0.177 118.929 119.070 0.060 0.000 2.357 74 H HA -0.120 4.441 4.556 0.009 0.000 0.301 74 H C 2.340 177.710 175.328 0.071 0.000 1.082 74 H CA 1.319 57.396 56.048 0.048 0.000 1.342 74 H CB 0.484 30.224 29.762 -0.036 0.000 1.389 74 H HN 0.258 nan 8.280 nan 0.000 0.511 75 S N 0.752 116.439 115.700 -0.021 0.000 2.353 75 S HA -0.179 4.296 4.470 0.008 0.000 0.222 75 S C 2.451 177.062 174.600 0.019 0.000 1.035 75 S CA 0.976 59.148 58.200 -0.048 0.000 1.025 75 S CB -0.497 62.715 63.200 0.020 0.000 0.902 75 S HN 0.609 nan 8.310 nan 0.000 0.440 76 A N 1.061 123.904 122.820 0.039 0.000 1.948 76 A HA -0.158 4.167 4.320 0.008 0.000 0.220 76 A C 2.310 180.036 177.584 0.236 0.000 1.177 76 A CA 2.133 54.208 52.037 0.063 0.000 0.636 76 A CB -1.062 17.885 19.000 -0.088 0.000 0.815 76 A HN 0.478 nan 8.150 nan 0.000 0.449 77 S N -0.682 115.211 115.700 0.321 0.000 2.355 77 S HA -0.070 4.405 4.470 0.008 0.000 0.222 77 S C 1.957 176.604 174.600 0.079 0.000 1.031 77 S CA 1.341 59.673 58.200 0.221 0.000 0.993 77 S CB -0.460 62.851 63.200 0.184 0.000 0.859 77 S HN 0.495 nan 8.310 nan 0.000 0.453 78 L N 1.210 122.432 121.223 -0.002 0.000 2.046 78 L HA -0.084 4.261 4.340 0.008 0.000 0.208 78 L C 2.991 179.891 176.870 0.049 0.000 1.077 78 L CA 1.233 56.059 54.840 -0.022 0.000 0.747 78 L CB -0.796 41.187 42.059 -0.126 0.000 0.896 78 L HN 0.434 nan 8.230 nan 0.000 0.432 79 A N 0.291 123.160 122.820 0.081 0.000 1.917 79 A HA -0.233 4.092 4.320 0.008 0.000 0.219 79 A C 2.208 179.821 177.584 0.048 0.000 1.182 79 A CA 1.729 53.826 52.037 0.099 0.000 0.633 79 A CB -0.878 18.072 19.000 -0.082 0.000 0.819 79 A HN 0.416 nan 8.150 nan 0.000 0.448 80 L N -0.910 120.339 121.223 0.044 0.000 2.265 80 L HA -0.230 4.115 4.340 0.008 0.000 0.215 80 L C 2.351 179.240 176.870 0.032 0.000 1.117 80 L CA 0.850 55.712 54.840 0.037 0.000 0.782 80 L CB -0.634 41.458 42.059 0.055 0.000 0.914 80 L HN 0.499 nan 8.230 nan 0.000 0.441 81 C N -0.477 118.847 119.300 0.039 0.000 2.456 81 C HA -0.077 4.388 4.460 0.008 0.000 0.279 81 C C 2.153 177.168 174.990 0.041 0.000 1.427 81 C CA 0.134 59.173 59.018 0.036 0.000 1.778 81 C CB -0.784 26.978 27.740 0.036 0.000 1.842 81 C HN 0.504 nan 8.230 nan 0.000 0.531 82 D N 0.984 121.418 120.400 0.058 0.000 2.269 82 D HA 0.072 4.717 4.640 0.008 0.000 0.208 82 D C 0.693 177.020 176.300 0.045 0.000 0.963 82 D CA 0.350 54.389 54.000 0.066 0.000 0.864 82 D CB -0.269 40.605 40.800 0.124 0.000 0.936 82 D HN 0.439 nan 8.370 nan 0.000 0.505 83 I N 1.232 121.820 120.570 0.030 0.000 2.828 83 I HA -0.129 4.046 4.170 0.008 0.000 0.292 83 I C 0.074 176.204 176.117 0.020 0.000 1.206 83 I CA 0.214 61.524 61.300 0.017 0.000 1.420 83 I CB 0.316 38.321 38.000 0.008 0.000 1.368 83 I HN -0.311 nan 8.210 nan 0.000 0.556 84 V N 6.509 126.436 119.914 0.021 0.000 2.398 84 V HA 0.236 4.361 4.120 0.008 0.000 0.286 84 V C 0.048 176.153 176.094 0.019 0.000 1.026 84 V CA -0.764 61.550 62.300 0.023 0.000 0.868 84 V CB 1.656 33.498 31.823 0.033 0.000 0.982 84 V HN 0.587 nan 8.190 nan 0.000 0.443 85 D N 3.450 123.861 120.400 0.017 0.000 2.313 85 D HA 0.375 5.020 4.640 0.008 0.000 0.247 85 D C -0.156 176.154 176.300 0.017 0.000 1.094 85 D CA -0.049 53.960 54.000 0.014 0.000 0.925 85 D CB 1.593 42.400 40.800 0.012 0.000 1.188 85 D HN 0.313 nan 8.370 nan 0.000 0.430 86 L N 2.291 123.523 121.223 0.016 0.000 2.260 86 L HA 0.145 4.490 4.340 0.008 0.000 0.289 86 L C 0.937 177.815 176.870 0.014 0.000 1.057 86 L CA -0.642 54.208 54.840 0.018 0.000 0.811 86 L CB 0.868 42.938 42.059 0.018 0.000 1.184 86 L HN 0.176 nan 8.230 nan 0.000 0.429 87 D N 3.174 123.583 120.400 0.015 0.000 2.269 87 D HA -0.054 4.591 4.640 0.008 0.000 0.208 87 D C 1.680 177.986 176.300 0.010 0.000 0.963 87 D CA 1.058 55.065 54.000 0.010 0.000 0.864 87 D CB 0.181 40.987 40.800 0.010 0.000 0.936 87 D HN 0.711 nan 8.370 nan 0.000 0.505 88 A N -0.774 122.055 122.820 0.014 0.000 3.153 88 A HA -0.251 4.074 4.320 0.008 0.000 0.265 88 A C 1.642 179.234 177.584 0.012 0.000 1.212 88 A CA 1.813 53.858 52.037 0.013 0.000 1.018 88 A CB -2.435 16.571 19.000 0.010 0.000 1.130 88 A HN 0.297 nan 8.150 nan 0.000 0.873 89 T N -0.121 114.440 114.554 0.013 0.000 3.086 89 T HA 0.182 4.537 4.350 0.008 0.000 0.250 89 T C 0.918 175.627 174.700 0.015 0.000 1.074 89 T CA 0.461 62.568 62.100 0.011 0.000 0.988 89 T CB 0.039 68.912 68.868 0.008 0.000 0.988 89 T HN 0.670 nan 8.240 nan 0.000 0.530 90 R N 1.262 121.774 120.500 0.021 0.000 2.546 90 R HA 0.500 4.845 4.340 0.008 0.000 0.266 90 R C 0.528 176.845 176.300 0.029 0.000 1.086 90 R CA -0.911 55.205 56.100 0.027 0.000 1.160 90 R CB 0.787 31.109 30.300 0.037 0.000 1.138 90 R HN 0.050 nan 8.270 nan 0.000 0.567 91 R N -0.151 120.369 120.500 0.034 0.000 2.828 91 R HA 0.050 4.395 4.340 0.008 0.000 0.270 91 R C 1.530 177.853 176.300 0.040 0.000 1.244 91 R CA 0.331 56.452 56.100 0.034 0.000 1.143 91 R CB -0.074 30.248 30.300 0.037 0.000 1.128 91 R HN 0.899 nan 8.270 nan 0.000 0.587 92 G N 0.240 109.062 108.800 0.037 0.000 2.494 92 G HA2 -0.177 3.788 3.960 0.008 0.000 0.216 92 G HA3 -0.177 3.788 3.960 0.008 0.000 0.216 92 G C 0.880 175.811 174.900 0.052 0.000 1.140 92 G CA 0.550 45.671 45.100 0.035 0.000 0.801 92 G HN 0.681 nan 8.290 nan 0.000 0.536 93 D N 1.247 121.691 120.400 0.073 0.000 2.106 93 D HA -0.075 4.570 4.640 0.008 0.000 0.203 93 D C 1.862 178.277 176.300 0.190 0.000 0.977 93 D CA 0.582 54.656 54.000 0.122 0.000 0.844 93 D CB -0.490 40.381 40.800 0.117 0.000 1.002 93 D HN 0.047 nan 8.370 nan 0.000 0.461 94 K N 0.875 121.360 120.400 0.143 0.000 2.218 94 K HA -0.044 4.281 4.320 0.008 0.000 0.205 94 K C 2.022 178.721 176.600 0.165 0.000 1.046 94 K CA 1.202 57.576 56.287 0.145 0.000 0.933 94 K CB -0.250 32.299 32.500 0.081 0.000 0.728 94 K HN 0.328 nan 8.250 nan 0.000 0.454 95 A N 0.684 123.582 122.820 0.129 0.000 2.095 95 A HA 0.229 4.554 4.320 0.008 0.000 0.212 95 A C 2.282 179.927 177.584 0.102 0.000 1.162 95 A CA 0.931 53.030 52.037 0.105 0.000 0.753 95 A CB -0.111 18.926 19.000 0.062 0.000 0.840 95 A HN 0.226 nan 8.150 nan 0.000 0.468 96 A N -0.925 121.945 122.820 0.084 0.000 1.972 96 A HA -0.136 4.189 4.320 0.008 0.000 0.219 96 A C 1.796 179.347 177.584 -0.056 0.000 1.169 96 A CA 1.260 53.276 52.037 -0.035 0.000 0.635 96 A CB -0.784 18.132 19.000 -0.140 0.000 0.810 96 A HN 0.734 nan 8.150 nan 0.000 0.446 97 W N -0.959 120.394 121.300 0.088 0.000 2.678 97 W HA 0.079 4.744 4.660 0.008 0.000 0.256 97 W C 1.995 178.598 176.519 0.140 0.000 1.280 97 W CA 0.707 58.146 57.345 0.156 0.000 1.345 97 W CB -0.165 29.371 29.460 0.128 0.000 1.118 97 W HN 0.101 nan 8.180 nan 0.000 0.629 98 V N -0.516 119.556 119.914 0.263 0.000 2.488 98 V HA -0.225 3.900 4.120 0.008 0.000 0.246 98 V C 1.902 178.057 176.094 0.103 0.000 1.046 98 V CA 1.307 63.703 62.300 0.159 0.000 1.053 98 V CB -0.786 31.104 31.823 0.111 0.000 0.679 98 V HN -0.019 nan 8.190 nan 0.000 0.458 99 V N -0.535 119.432 119.914 0.088 0.000 2.427 99 V HA -0.267 3.858 4.120 0.008 0.000 0.248 99 V C 2.258 178.388 176.094 0.060 0.000 1.051 99 V CA 2.303 64.629 62.300 0.044 0.000 1.048 99 V CB -0.804 31.031 31.823 0.020 0.000 0.666 99 V HN 0.695 nan 8.190 nan 0.000 0.456 100 Y N 1.976 122.248 120.300 -0.048 0.000 2.373 100 Y HA 0.067 4.623 4.550 0.009 0.000 0.293 100 Y C 2.164 178.079 175.900 0.026 0.000 1.129 100 Y CA 1.044 59.112 58.100 -0.053 0.000 1.226 100 Y CB -0.671 37.709 38.460 -0.134 0.000 1.000 100 Y HN 0.148 nan 8.280 nan 0.000 0.549 101 G N 0.275 109.034 108.800 -0.069 0.000 2.395 101 G HA2 -0.252 3.713 3.960 0.008 0.000 0.214 101 G HA3 -0.252 3.713 3.960 0.008 0.000 0.214 101 G C 1.496 176.334 174.900 -0.103 0.000 1.177 101 G CA 0.717 45.742 45.100 -0.124 0.000 0.794 101 G HN 0.343 nan 8.290 nan 0.000 0.532 102 N N 0.291 118.955 118.700 -0.060 0.000 2.205 102 N HA -0.090 4.655 4.740 0.008 0.000 0.186 102 N C 2.063 177.467 175.510 -0.177 0.000 1.015 102 N CA 0.808 53.808 53.050 -0.082 0.000 0.862 102 N CB -0.288 38.169 38.487 -0.050 0.000 0.986 102 N HN 0.391 nan 8.380 nan 0.000 0.429 103 R N 1.165 121.536 120.500 -0.216 0.000 2.062 103 R HA -0.002 4.343 4.340 0.008 0.000 0.229 103 R C 1.704 177.711 176.300 -0.488 0.000 1.128 103 R CA 1.224 57.074 56.100 -0.416 0.000 0.960 103 R CB 0.059 30.219 30.300 -0.233 0.000 0.855 103 R HN 0.098 nan 8.270 nan 0.000 0.432 104 K N -0.112 120.119 120.400 -0.283 0.000 2.063 104 K HA -0.119 4.206 4.320 0.008 0.000 0.208 104 K C 2.016 178.519 176.600 -0.163 0.000 1.048 104 K CA 1.684 57.890 56.287 -0.135 0.000 0.928 104 K CB -0.134 32.295 32.500 -0.119 0.000 0.713 104 K HN 0.016 nan 8.250 nan 0.000 0.442 105 V N 1.712 121.501 119.914 -0.208 0.000 2.261 105 V HA -0.269 3.856 4.120 0.008 0.000 0.246 105 V C 2.164 178.141 176.094 -0.195 0.000 1.047 105 V CA 1.784 63.928 62.300 -0.261 0.000 1.015 105 V CB -0.403 31.336 31.823 -0.140 0.000 0.642 105 V HN 0.295 nan 8.190 nan 0.000 0.446 106 I N -0.906 119.547 120.570 -0.194 0.000 2.208 106 I HA -0.262 3.913 4.170 0.008 0.000 0.245 106 I C 2.341 178.483 176.117 0.042 0.000 1.097 106 I CA 1.729 62.949 61.300 -0.134 0.000 1.363 106 I CB -0.403 37.448 38.000 -0.248 0.000 1.051 106 I HN 0.241 nan 8.210 nan 0.000 0.413 107 F N 0.037 120.016 119.950 0.048 0.000 2.149 107 F HA -0.111 4.421 4.527 0.008 0.000 0.294 107 F C 2.322 178.176 175.800 0.091 0.000 1.095 107 F CA 0.696 58.789 58.000 0.155 0.000 1.276 107 F CB -1.084 38.083 39.000 0.278 0.000 1.023 107 F HN -0.037 nan 8.300 nan 0.000 0.480 108 I N -0.040 120.640 120.570 0.183 0.000 2.226 108 I HA -0.245 3.930 4.170 0.008 0.000 0.245 108 I C 2.269 178.293 176.117 -0.156 0.000 1.100 108 I CA 1.709 62.965 61.300 -0.074 0.000 1.374 108 I CB -0.884 37.013 38.000 -0.172 0.000 1.057 108 I HN 0.072 nan 8.210 nan 0.000 0.413 109 T N 0.700 115.171 114.554 -0.139 0.000 2.622 109 T HA -0.195 4.160 4.350 0.008 0.000 0.266 109 T C 1.548 176.176 174.700 -0.120 0.000 1.047 109 T CA 2.126 64.149 62.100 -0.128 0.000 1.159 109 T CB -0.496 68.334 68.868 -0.064 0.000 0.863 109 T HN 0.401 nan 8.240 nan 0.000 0.422 110 N N -0.209 118.475 118.700 -0.026 0.000 2.609 110 N HA -0.016 4.729 4.740 0.008 0.000 0.190 110 N C 0.983 176.471 175.510 -0.036 0.000 1.157 110 N CA 0.278 53.321 53.050 -0.012 0.000 0.918 110 N CB -0.007 38.534 38.487 0.091 0.000 0.978 110 N HN 0.455 nan 8.380 nan 0.000 0.448 111 Y N 0.135 120.264 120.300 -0.284 0.000 2.472 111 Y HA 0.256 4.811 4.550 0.009 0.000 0.288 111 Y C 1.578 177.262 175.900 -0.360 0.000 1.154 111 Y CA 0.385 58.234 58.100 -0.419 0.000 1.238 111 Y CB -0.284 37.571 38.460 -1.007 0.000 1.287 111 Y HN -0.112 nan 8.280 nan 0.000 0.524 112 L N 0.294 121.237 121.223 -0.468 0.000 1.990 112 L HA -0.287 4.058 4.340 0.008 0.000 0.213 112 L C 2.385 178.980 176.870 -0.458 0.000 1.072 112 L CA 2.072 56.649 54.840 -0.438 0.000 0.755 112 L CB -0.825 41.077 42.059 -0.262 0.000 0.889 112 L HN 0.283 nan 8.230 nan 0.000 0.432 113 I N 0.031 120.315 120.570 -0.478 0.000 2.087 113 I HA -0.257 3.918 4.170 0.008 0.000 0.240 113 I C -0.244 175.609 176.117 -0.441 0.000 1.054 113 I CA 1.777 62.724 61.300 -0.589 0.000 1.311 113 I CB -1.790 35.774 38.000 -0.728 0.000 1.024 113 I HN 0.281 nan 8.210 nan 0.000 0.402 114 P HA -0.089 nan 4.420 nan 0.000 0.223 114 P C 1.492 178.625 177.300 -0.278 0.000 1.151 114 P CA 1.462 64.404 63.100 -0.263 0.000 0.787 114 P CB -0.146 31.439 31.700 -0.192 0.000 0.788 115 T N 0.076 114.396 114.554 -0.391 0.000 2.812 115 T HA -0.000 4.355 4.350 0.008 0.000 0.264 115 T C 2.084 176.625 174.700 -0.265 0.000 1.042 115 T CA 1.547 63.425 62.100 -0.369 0.000 1.140 115 T CB -0.624 67.891 68.868 -0.589 0.000 0.870 115 T HN 0.068 nan 8.240 nan 0.000 0.445 116 A N 1.393 124.033 122.820 -0.300 0.000 1.873 116 A HA 0.070 4.395 4.320 0.008 0.000 0.215 116 A C 2.291 179.752 177.584 -0.204 0.000 1.186 116 A CA 1.035 52.915 52.037 -0.261 0.000 0.616 116 A CB -0.897 17.933 19.000 -0.285 0.000 0.823 116 A HN 0.444 nan 8.150 nan 0.000 0.442 117 L N -0.886 120.210 121.223 -0.211 0.000 2.081 117 L HA -0.230 4.115 4.340 0.008 0.000 0.212 117 L C 2.764 179.554 176.870 -0.133 0.000 1.080 117 L CA 1.854 56.601 54.840 -0.156 0.000 0.754 117 L CB -0.439 41.527 42.059 -0.156 0.000 0.893 117 L HN 0.416 nan 8.230 nan 0.000 0.433 118 R N 0.736 121.151 120.500 -0.141 0.000 2.148 118 R HA -0.078 4.267 4.340 0.008 0.000 0.227 118 R C 1.939 178.166 176.300 -0.121 0.000 1.103 118 R CA 1.342 57.373 56.100 -0.115 0.000 0.983 118 R CB -0.462 29.775 30.300 -0.105 0.000 0.874 118 R HN 0.318 nan 8.270 nan 0.000 0.451 119 I N -0.215 120.271 120.570 -0.140 0.000 2.286 119 I HA -0.190 3.985 4.170 0.008 0.000 0.245 119 I C 1.856 177.853 176.117 -0.199 0.000 1.104 119 I CA 1.114 62.322 61.300 -0.152 0.000 1.397 119 I CB -0.121 37.784 38.000 -0.159 0.000 1.072 119 I HN 0.128 nan 8.210 nan 0.000 0.417 120 I N 0.209 120.681 120.570 -0.164 0.000 2.493 120 I HA -0.252 3.923 4.170 0.008 0.000 0.254 120 I C 2.553 178.576 176.117 -0.156 0.000 1.160 120 I CA 0.994 62.211 61.300 -0.139 0.000 1.445 120 I CB -0.321 37.651 38.000 -0.048 0.000 1.086 120 I HN 0.387 nan 8.210 nan 0.000 0.433 121 Q N 0.623 120.341 119.800 -0.137 0.000 2.259 121 Q HA -0.079 4.266 4.340 0.008 0.000 0.201 121 Q C 2.045 177.976 176.000 -0.115 0.000 0.938 121 Q CA 1.412 57.152 55.803 -0.105 0.000 0.872 121 Q CB 0.111 28.802 28.738 -0.078 0.000 0.971 121 Q HN 0.363 nan 8.270 nan 0.000 0.494 122 T N 0.497 114.969 114.554 -0.135 0.000 2.915 122 T HA -0.022 4.333 4.350 0.008 0.000 0.269 122 T C 1.810 176.411 174.700 -0.165 0.000 1.071 122 T CA 1.411 63.439 62.100 -0.119 0.000 1.132 122 T CB 0.062 68.868 68.868 -0.103 0.000 0.878 122 T HN 0.164 nan 8.240 nan 0.000 0.479 123 S N 0.013 115.524 115.700 -0.315 0.000 2.441 123 S HA 0.121 4.597 4.470 0.008 0.000 0.224 123 S C 0.874 175.229 174.600 -0.410 0.000 1.043 123 S CA 0.231 58.131 58.200 -0.499 0.000 0.948 123 S CB -0.026 62.600 63.200 -0.957 0.000 0.810 123 S HN 0.558 nan 8.310 nan 0.000 0.504 124 Y N 1.182 121.463 120.300 -0.031 0.000 2.527 124 Y HA 0.511 5.066 4.550 0.009 0.000 0.247 124 Y C 1.157 177.028 175.900 -0.047 0.000 1.138 124 Y CA -0.523 57.561 58.100 -0.026 0.000 1.228 124 Y CB -0.067 38.340 38.460 -0.089 0.000 1.252 124 Y HN 0.269 nan 8.280 nan 0.000 0.531 125 G N 0.480 109.305 108.800 0.043 0.000 2.707 125 G HA2 -0.226 3.739 3.960 0.008 0.000 0.686 125 G HA3 -0.226 3.739 3.960 0.008 0.000 0.686 125 G C 0.002 174.895 174.900 -0.012 0.000 1.315 125 G CA -0.248 44.866 45.100 0.024 0.000 0.832 125 G HN 0.093 nan 8.290 nan 0.000 0.573 126 D N -0.402 119.999 120.400 0.003 0.000 2.182 126 D HA -0.075 4.570 4.640 0.008 0.000 0.201 126 D C 1.841 178.146 176.300 0.010 0.000 0.986 126 D CA 1.656 55.656 54.000 -0.000 0.000 0.847 126 D CB -0.111 40.696 40.800 0.011 0.000 0.942 126 D HN 0.564 nan 8.370 nan 0.000 0.467 127 D N 0.328 120.761 120.400 0.056 0.000 2.117 127 D HA -0.074 4.571 4.640 0.008 0.000 0.197 127 D C 1.979 178.271 176.300 -0.013 0.000 0.987 127 D CA 1.479 55.557 54.000 0.130 0.000 0.829 127 D CB 0.018 41.026 40.800 0.346 0.000 0.961 127 D HN 0.093 nan 8.370 nan 0.000 0.460 128 A N -0.091 122.536 122.820 -0.321 0.000 1.930 128 A HA -0.045 4.280 4.320 0.008 0.000 0.217 128 A C 2.058 179.493 177.584 -0.249 0.000 1.175 128 A CA 1.084 52.684 52.037 -0.727 0.000 0.627 128 A CB -0.752 17.725 19.000 -0.873 0.000 0.815 128 A HN 0.378 nan 8.150 nan 0.000 0.443 129 L N 0.850 121.994 121.223 -0.132 0.000 1.976 129 L HA -0.194 4.151 4.340 0.008 0.000 0.209 129 L C 1.783 178.633 176.870 -0.035 0.000 1.071 129 L CA 2.670 57.468 54.840 -0.069 0.000 0.746 129 L CB -1.250 40.779 42.059 -0.051 0.000 0.890 129 L HN 0.449 nan 8.230 nan 0.000 0.432 130 N N -1.152 117.540 118.700 -0.012 0.000 2.094 130 N HA -0.196 4.549 4.740 0.008 0.000 0.191 130 N C 1.584 177.109 175.510 0.025 0.000 1.023 130 N CA 2.207 55.266 53.050 0.015 0.000 0.857 130 N CB -0.496 38.011 38.487 0.033 0.000 1.013 130 N HN 0.438 nan 8.380 nan 0.000 0.426 131 T N -0.308 114.261 114.554 0.025 0.000 2.746 131 T HA -0.085 4.270 4.350 0.008 0.000 0.267 131 T C 2.030 176.753 174.700 0.039 0.000 1.039 131 T CA 1.221 63.346 62.100 0.042 0.000 1.142 131 T CB -0.340 68.571 68.868 0.072 0.000 0.866 131 T HN 0.176 nan 8.240 nan 0.000 0.444 132 S N 1.344 117.057 115.700 0.023 0.000 2.359 132 S HA -0.039 4.436 4.470 0.008 0.000 0.224 132 S C 2.050 176.705 174.600 0.092 0.000 1.035 132 S CA 1.008 59.236 58.200 0.047 0.000 1.018 132 S CB -0.490 62.717 63.200 0.012 0.000 0.876 132 S HN 0.430 nan 8.310 nan 0.000 0.448 133 I N 1.263 121.873 120.570 0.067 0.000 2.208 133 I HA -0.237 3.938 4.170 0.008 0.000 0.245 133 I C 2.701 178.887 176.117 0.115 0.000 1.097 133 I CA 1.489 62.848 61.300 0.097 0.000 1.363 133 I CB -0.344 37.688 38.000 0.053 0.000 1.051 133 I HN 0.301 nan 8.210 nan 0.000 0.413 134 E N 1.438 121.682 120.200 0.073 0.000 2.051 134 E HA -0.191 4.164 4.350 0.008 0.000 0.192 134 E C 2.198 178.826 176.600 0.046 0.000 0.991 134 E CA 1.368 57.799 56.400 0.051 0.000 0.799 134 E CB -0.200 29.521 29.700 0.035 0.000 0.748 134 E HN 0.402 nan 8.360 nan 0.000 0.449 135 L N -0.120 121.140 121.223 0.060 0.000 2.046 135 L HA -0.144 4.201 4.340 0.008 0.000 0.208 135 L C 2.527 179.424 176.870 0.045 0.000 1.077 135 L CA 1.328 56.195 54.840 0.044 0.000 0.747 135 L CB -0.702 41.391 42.059 0.057 0.000 0.896 135 L HN 0.453 nan 8.230 nan 0.000 0.432 136 W N 1.666 122.952 121.300 -0.023 0.000 2.358 136 W HA -0.215 4.450 4.660 0.008 0.000 0.303 136 W C 2.460 178.968 176.519 -0.018 0.000 1.208 136 W CA 1.419 58.750 57.345 -0.024 0.000 1.274 136 W CB -0.089 29.353 29.460 -0.030 0.000 1.138 136 W HN 0.108 nan 8.180 nan 0.000 0.515 137 K N 1.009 121.417 120.400 0.013 0.000 2.063 137 K HA -0.208 4.117 4.320 0.008 0.000 0.208 137 K C 1.365 177.878 176.600 -0.146 0.000 1.048 137 K CA 2.015 58.272 56.287 -0.049 0.000 0.928 137 K CB -0.766 31.753 32.500 0.031 0.000 0.713 137 K HN 0.131 nan 8.250 nan 0.000 0.442 138 D N -0.149 120.175 120.400 -0.127 0.000 2.183 138 D HA -0.080 4.565 4.640 0.008 0.000 0.203 138 D C 1.669 177.850 176.300 -0.198 0.000 0.969 138 D CA 1.173 55.096 54.000 -0.129 0.000 0.842 138 D CB -0.061 40.688 40.800 -0.085 0.000 0.957 138 D HN 0.287 nan 8.370 nan 0.000 0.484 139 T N 0.553 114.921 114.554 -0.309 0.000 2.684 139 T HA -0.120 4.235 4.350 0.008 0.000 0.267 139 T C 2.206 176.672 174.700 -0.390 0.000 1.036 139 T CA 1.291 63.158 62.100 -0.389 0.000 1.148 139 T CB -0.231 68.246 68.868 -0.653 0.000 0.863 139 T HN 0.035 nan 8.240 nan 0.000 0.436 140 S N 0.915 116.332 115.700 -0.471 0.000 2.382 140 S HA -0.082 4.393 4.470 0.008 0.000 0.228 140 S C 2.325 176.820 174.600 -0.175 0.000 1.027 140 S CA 0.851 58.862 58.200 -0.316 0.000 0.991 140 S CB -0.477 62.565 63.200 -0.263 0.000 0.823 140 S HN 0.325 nan 8.310 nan 0.000 0.469 141 V N 1.646 121.468 119.914 -0.153 0.000 2.427 141 V HA -0.084 4.041 4.120 0.008 0.000 0.248 141 V C 2.650 178.688 176.094 -0.093 0.000 1.051 141 V CA 1.739 63.980 62.300 -0.098 0.000 1.048 141 V CB -1.550 30.224 31.823 -0.081 0.000 0.666 141 V HN 0.570 nan 8.190 nan 0.000 0.456 142 G N -0.159 108.572 108.800 -0.116 0.000 2.442 142 G HA2 -0.209 3.756 3.960 0.008 0.000 0.219 142 G HA3 -0.209 3.756 3.960 0.008 0.000 0.219 142 G C 1.729 176.580 174.900 -0.082 0.000 1.141 142 G CA 1.152 46.192 45.100 -0.100 0.000 0.763 142 G HN 0.605 nan 8.290 nan 0.000 0.554 143 A N 0.591 123.357 122.820 -0.090 0.000 1.872 143 A HA 0.168 4.493 4.320 0.008 0.000 0.214 143 A C 2.420 179.982 177.584 -0.037 0.000 1.187 143 A CA 1.118 53.119 52.037 -0.060 0.000 0.614 143 A CB -0.465 18.491 19.000 -0.073 0.000 0.826 143 A HN 0.322 nan 8.150 nan 0.000 0.442 144 L N -0.063 121.135 121.223 -0.042 0.000 2.043 144 L HA -0.266 4.079 4.340 0.008 0.000 0.212 144 L C 2.817 179.680 176.870 -0.013 0.000 1.075 144 L CA 1.997 56.825 54.840 -0.021 0.000 0.752 144 L CB -0.474 41.570 42.059 -0.025 0.000 0.891 144 L HN 0.542 nan 8.230 nan 0.000 0.432 145 R N -0.904 119.579 120.500 -0.028 0.000 2.200 145 R HA -0.077 4.268 4.340 0.008 0.000 0.208 145 R C 1.452 177.735 176.300 -0.029 0.000 1.033 145 R CA 1.208 57.289 56.100 -0.032 0.000 1.000 145 R CB -0.569 29.704 30.300 -0.046 0.000 0.906 145 R HN 0.233 nan 8.270 nan 0.000 0.462 146 D N 0.740 121.127 120.400 -0.020 0.000 2.264 146 D HA -0.081 4.564 4.640 0.008 0.000 0.208 146 D C 1.815 178.139 176.300 0.040 0.000 0.966 146 D CA 0.772 54.772 54.000 -0.000 0.000 0.864 146 D CB 0.202 41.000 40.800 -0.003 0.000 0.933 146 D HN 0.038 nan 8.370 nan 0.000 0.499 147 M N -0.453 119.174 119.600 0.045 0.000 2.286 147 M HA -0.093 4.392 4.480 0.008 0.000 0.262 147 M C 0.304 176.711 176.300 0.179 0.000 1.071 147 M CA 1.547 56.900 55.300 0.088 0.000 1.091 147 M CB -0.815 31.830 32.600 0.074 0.000 1.260 147 M HN 0.151 nan 8.290 nan 0.000 0.442 148 Y N -1.585 118.726 120.300 0.018 0.000 2.452 148 Y HA 0.190 4.745 4.550 0.008 0.000 0.326 148 Y C -0.885 175.030 175.900 0.025 0.000 1.269 148 Y CA -0.897 57.218 58.100 0.025 0.000 1.206 148 Y CB 0.950 39.421 38.460 0.019 0.000 1.328 148 Y HN 0.386 nan 8.280 nan 0.000 0.462 149 D N 3.718 123.521 120.400 -0.996 0.000 4.365 149 D HA -0.102 4.543 4.640 0.008 0.000 0.141 149 D C -0.557 175.438 176.300 -0.510 0.000 0.466 149 D CA 0.591 54.249 54.000 -0.570 0.000 0.609 149 D CB -0.295 40.401 40.800 -0.173 0.000 1.660 149 D HN 0.721 nan 8.370 nan 0.000 0.093 150 N N 1.460 119.732 118.700 -0.714 0.000 2.702 150 N HA -0.203 4.542 4.740 0.008 0.000 0.255 150 N C -0.318 175.133 175.510 -0.100 0.000 0.983 150 N CA 1.200 54.085 53.050 -0.275 0.000 0.768 150 N CB -0.901 37.498 38.487 -0.147 0.000 0.918 150 N HN 0.433 nan 8.380 nan 0.000 0.540 151 S N -0.343 115.297 115.700 -0.099 0.000 2.584 151 S HA 0.029 4.504 4.470 0.008 0.000 0.270 151 S C 0.252 174.873 174.600 0.035 0.000 1.346 151 S CA -0.714 57.466 58.200 -0.033 0.000 1.018 151 S CB 1.358 64.527 63.200 -0.050 0.000 0.899 151 S HN 0.328 nan 8.310 nan 0.000 0.542 152 D N 0.767 121.195 120.400 0.047 0.000 2.660 152 D HA -0.163 4.482 4.640 0.008 0.000 0.253 152 D C 0.767 177.126 176.300 0.099 0.000 1.256 152 D CA 0.280 54.336 54.000 0.093 0.000 0.914 152 D CB -0.317 40.524 40.800 0.067 0.000 1.137 152 D HN 0.693 nan 8.370 nan 0.000 0.542 153 Y N 4.846 125.184 120.300 0.064 0.000 2.102 153 Y HA -0.293 4.261 4.550 0.008 0.000 0.280 153 Y C 1.956 177.863 175.900 0.012 0.000 1.178 153 Y CA 1.897 60.026 58.100 0.049 0.000 1.146 153 Y CB -0.142 38.364 38.460 0.077 0.000 0.968 153 Y HN 0.548 nan 8.280 nan 0.000 0.504 154 I N -0.452 120.199 120.570 0.135 0.000 2.099 154 I HA -0.347 3.828 4.170 0.008 0.000 0.239 154 I C 2.587 178.658 176.117 -0.078 0.000 1.066 154 I CA 1.787 63.105 61.300 0.029 0.000 1.324 154 I CB -0.465 37.630 38.000 0.159 0.000 1.037 154 I HN 0.123 nan 8.210 nan 0.000 0.401 155 R N 1.085 121.573 120.500 -0.020 0.000 2.091 155 R HA -0.151 4.194 4.340 0.008 0.000 0.238 155 R C 2.135 178.382 176.300 -0.089 0.000 1.136 155 R CA 2.252 58.329 56.100 -0.039 0.000 0.959 155 R CB -1.162 29.136 30.300 -0.004 0.000 0.856 155 R HN 0.232 nan 8.270 nan 0.000 0.437 156 T N 0.281 114.767 114.554 -0.113 0.000 3.035 156 T HA -0.014 4.342 4.350 0.008 0.000 0.268 156 T C 1.428 176.002 174.700 -0.210 0.000 1.109 156 T CA 1.060 63.075 62.100 -0.141 0.000 1.119 156 T CB -0.128 68.666 68.868 -0.125 0.000 0.900 156 T HN 0.110 nan 8.240 nan 0.000 0.503 157 I N 0.676 121.062 120.570 -0.307 0.000 2.852 157 I HA 0.109 4.284 4.170 0.008 0.000 0.264 157 I C 2.289 178.293 176.117 -0.188 0.000 1.179 157 I CA 0.782 61.884 61.300 -0.330 0.000 1.480 157 I CB -0.067 37.611 38.000 -0.537 0.000 1.111 157 I HN 0.150 nan 8.210 nan 0.000 0.441 158 E N 0.176 120.275 120.200 -0.168 0.000 2.107 158 E HA -0.159 4.196 4.350 0.008 0.000 0.191 158 E C 2.149 178.694 176.600 -0.091 0.000 0.982 158 E CA 1.041 57.364 56.400 -0.127 0.000 0.809 158 E CB 0.059 29.686 29.700 -0.121 0.000 0.756 158 E HN 0.458 nan 8.360 nan 0.000 0.459 159 L N 0.514 121.679 121.223 -0.096 0.000 2.095 159 L HA -0.063 4.282 4.340 0.008 0.000 0.204 159 L C 2.717 179.528 176.870 -0.097 0.000 1.080 159 L CA 0.831 55.615 54.840 -0.093 0.000 0.759 159 L CB -0.402 41.600 42.059 -0.094 0.000 0.914 159 L HN 0.026 nan 8.230 nan 0.000 0.439 160 K N 0.057 120.401 120.400 -0.092 0.000 1.969 160 K HA -0.170 4.155 4.320 0.008 0.000 0.216 160 K C 1.818 178.399 176.600 -0.031 0.000 1.048 160 K CA 2.288 58.531 56.287 -0.073 0.000 0.948 160 K CB -0.061 32.398 32.500 -0.068 0.000 0.726 160 K HN 0.143 nan 8.250 nan 0.000 0.442 161 T N -0.831 113.734 114.554 0.018 0.000 3.042 161 T HA 0.112 4.467 4.350 0.008 0.000 0.245 161 T C 1.605 176.423 174.700 0.196 0.000 1.029 161 T CA 0.423 62.596 62.100 0.121 0.000 1.120 161 T CB 0.146 69.147 68.868 0.221 0.000 0.917 161 T HN 0.490 nan 8.240 nan 0.000 0.467 162 G N 1.955 110.811 108.800 0.093 0.000 2.545 162 G HA2 -0.257 3.708 3.960 0.008 0.000 0.217 162 G HA3 -0.257 3.708 3.960 0.008 0.000 0.217 162 G C 1.768 176.721 174.900 0.089 0.000 1.218 162 G CA 1.408 46.555 45.100 0.079 0.000 0.787 162 G HN 0.457 nan 8.290 nan 0.000 0.571 163 S N 0.417 116.119 115.700 0.004 0.000 2.426 163 S HA -0.255 4.220 4.470 0.008 0.000 0.259 163 S C 2.171 176.772 174.600 0.003 0.000 1.096 163 S CA 1.742 59.931 58.200 -0.019 0.000 1.219 163 S CB -0.604 62.554 63.200 -0.069 0.000 1.124 163 S HN 0.199 nan 8.310 nan 0.000 0.436 164 L N 0.012 121.221 121.223 -0.023 0.000 2.265 164 L HA 0.048 4.393 4.340 0.008 0.000 0.215 164 L C 1.836 178.633 176.870 -0.121 0.000 1.117 164 L CA 1.442 56.240 54.840 -0.070 0.000 0.782 164 L CB -0.660 41.319 42.059 -0.133 0.000 0.914 164 L HN 0.224 nan 8.230 nan 0.000 0.441 165 F N -0.304 119.605 119.950 -0.068 0.000 2.187 165 F HA -0.131 4.402 4.527 0.009 0.000 0.295 165 F C 2.277 178.055 175.800 -0.035 0.000 1.091 165 F CA 1.195 59.161 58.000 -0.055 0.000 1.308 165 F CB -0.282 38.681 39.000 -0.061 0.000 1.030 165 F HN -0.016 nan 8.300 nan 0.000 0.487 166 K N -0.164 120.317 120.400 0.135 0.000 2.103 166 K HA -0.209 4.116 4.320 0.008 0.000 0.207 166 K C 1.935 178.555 176.600 0.033 0.000 1.048 166 K CA 1.422 57.735 56.287 0.042 0.000 0.930 166 K CB -0.628 31.868 32.500 -0.006 0.000 0.716 166 K HN 0.171 nan 8.250 nan 0.000 0.444 167 L N 1.660 122.904 121.223 0.034 0.000 1.989 167 L HA -0.247 4.099 4.340 0.008 0.000 0.211 167 L C 2.342 179.235 176.870 0.038 0.000 1.071 167 L CA 2.334 57.194 54.840 0.034 0.000 0.749 167 L CB -0.979 41.099 42.059 0.032 0.000 0.890 167 L HN 0.250 nan 8.230 nan 0.000 0.431 168 S N -1.633 114.085 115.700 0.030 0.000 2.370 168 S HA -0.237 4.238 4.470 0.008 0.000 0.226 168 S C 2.000 176.647 174.600 0.079 0.000 1.033 168 S CA 1.827 60.061 58.200 0.056 0.000 1.011 168 S CB -1.735 61.492 63.200 0.046 0.000 0.852 168 S HN 0.750 nan 8.310 nan 0.000 0.457 169 T N 0.428 115.019 114.554 0.061 0.000 2.639 169 T HA -0.034 4.321 4.350 0.008 0.000 0.261 169 T C 1.824 176.490 174.700 -0.056 0.000 1.053 169 T CA 1.184 63.263 62.100 -0.034 0.000 1.158 169 T CB -1.344 67.423 68.868 -0.168 0.000 0.863 169 T HN 0.281 nan 8.240 nan 0.000 0.413 170 V N 1.455 121.345 119.914 -0.041 0.000 2.527 170 V HA -0.109 4.017 4.120 0.008 0.000 0.255 170 V C 2.499 178.634 176.094 0.069 0.000 1.081 170 V CA 1.733 64.024 62.300 -0.017 0.000 1.092 170 V CB -0.804 31.032 31.823 0.023 0.000 0.673 170 V HN 0.596 nan 8.190 nan 0.000 0.470 171 L N 0.201 121.463 121.223 0.065 0.000 2.240 171 L HA -0.065 4.280 4.340 0.008 0.000 0.211 171 L C 2.706 179.523 176.870 -0.089 0.000 1.106 171 L CA 1.430 56.294 54.840 0.039 0.000 0.793 171 L CB -0.562 41.519 42.059 0.038 0.000 0.927 171 L HN 0.606 nan 8.230 nan 0.000 0.446 172 S N 0.316 115.994 115.700 -0.037 0.000 2.368 172 S HA -0.184 4.291 4.470 0.008 0.000 0.225 172 S C 2.217 176.773 174.600 -0.074 0.000 1.030 172 S CA 0.847 59.023 58.200 -0.040 0.000 0.999 172 S CB -0.473 62.748 63.200 0.036 0.000 0.844 172 S HN 0.345 nan 8.310 nan 0.000 0.459 173 A N 1.143 123.910 122.820 -0.089 0.000 1.892 173 A HA -0.079 4.246 4.320 0.008 0.000 0.218 173 A C 2.056 179.531 177.584 -0.181 0.000 1.188 173 A CA 1.751 53.704 52.037 -0.139 0.000 0.631 173 A CB -1.354 17.497 19.000 -0.249 0.000 0.822 173 A HN 0.628 nan 8.150 nan 0.000 0.447 174 Y N -0.228 119.951 120.300 -0.201 0.000 2.181 174 Y HA -0.096 4.459 4.550 0.008 0.000 0.288 174 Y C 2.941 178.659 175.900 -0.304 0.000 1.146 174 Y CA 1.097 59.066 58.100 -0.219 0.000 1.164 174 Y CB -0.474 37.778 38.460 -0.348 0.000 0.982 174 Y HN 0.347 nan 8.280 nan 0.000 0.515 175 A N -0.088 122.540 122.820 -0.320 0.000 1.877 175 A HA -0.218 4.107 4.320 0.008 0.000 0.216 175 A C 2.291 179.843 177.584 -0.052 0.000 1.186 175 A CA 2.056 53.976 52.037 -0.195 0.000 0.620 175 A CB -1.207 17.700 19.000 -0.156 0.000 0.822 175 A HN 0.455 nan 8.150 nan 0.000 0.443 176 S N -0.807 114.866 115.700 -0.046 0.000 2.603 176 S HA -0.003 4.472 4.470 0.008 0.000 0.229 176 S C 0.764 175.272 174.600 -0.154 0.000 0.972 176 S CA 0.893 59.086 58.200 -0.012 0.000 0.935 176 S CB -0.548 62.740 63.200 0.148 0.000 0.769 176 S HN 0.537 nan 8.310 nan 0.000 0.536 177 K N -0.022 120.314 120.400 -0.107 0.000 3.013 177 K HA -0.194 4.131 4.320 0.008 0.000 0.275 177 K C -0.699 175.788 176.600 -0.188 0.000 1.086 177 K CA 1.202 57.417 56.287 -0.120 0.000 0.814 177 K CB -1.694 30.726 32.500 -0.134 0.000 1.212 177 K HN 0.649 nan 8.250 nan 0.000 0.468 178 H N -0.039 119.015 119.070 -0.026 0.000 2.553 178 H HA 0.035 4.596 4.556 0.009 0.000 0.222 178 H C 0.882 176.166 175.328 -0.072 0.000 1.779 178 H CA -0.299 55.729 56.048 -0.034 0.000 1.241 178 H CB -0.267 29.465 29.762 -0.051 0.000 1.647 178 H HN 0.230 nan 8.280 nan 0.000 0.523 179 Y N 2.609 122.846 120.300 -0.106 0.000 2.215 179 Y HA -0.371 4.184 4.550 0.009 0.000 0.282 179 Y C 1.184 176.983 175.900 -0.168 0.000 1.207 179 Y CA 2.048 60.029 58.100 -0.199 0.000 1.196 179 Y CB -0.036 38.340 38.460 -0.141 0.000 0.969 179 Y HN 0.366 nan 8.280 nan 0.000 0.528 180 N N -1.434 117.230 118.700 -0.060 0.000 2.396 180 N HA -0.088 4.657 4.740 0.008 0.000 0.180 180 N C 1.513 176.915 175.510 -0.181 0.000 1.028 180 N CA 1.415 54.394 53.050 -0.118 0.000 0.893 180 N CB -0.528 37.947 38.487 -0.020 0.000 0.967 180 N HN 0.463 nan 8.380 nan 0.000 0.440 181 T N -2.194 112.261 114.554 -0.165 0.000 3.194 181 T HA 0.108 4.463 4.350 0.008 0.000 0.251 181 T C 1.391 175.949 174.700 -0.237 0.000 1.132 181 T CA -0.010 61.985 62.100 -0.174 0.000 1.028 181 T CB 0.072 68.867 68.868 -0.121 0.000 0.976 181 T HN 0.159 nan 8.240 nan 0.000 0.535 182 K N 1.308 121.491 120.400 -0.362 0.000 1.965 182 K HA -0.252 4.073 4.320 0.008 0.000 0.218 182 K C 2.408 178.846 176.600 -0.271 0.000 1.048 182 K CA 1.801 57.829 56.287 -0.431 0.000 0.960 182 K CB -0.379 31.690 32.500 -0.718 0.000 0.732 182 K HN 0.287 nan 8.250 nan 0.000 0.444 183 Q N 0.790 120.441 119.800 -0.247 0.000 2.308 183 Q HA -0.186 4.159 4.340 0.008 0.000 0.209 183 Q C 1.930 177.844 176.000 -0.142 0.000 0.985 183 Q CA 1.709 57.414 55.803 -0.163 0.000 0.881 183 Q CB 0.004 28.659 28.738 -0.139 0.000 0.917 183 Q HN 0.466 nan 8.270 nan 0.000 0.443 184 Q N -1.113 118.590 119.800 -0.162 0.000 2.016 184 Q HA -0.142 4.203 4.340 0.008 0.000 0.200 184 Q C 1.941 177.852 176.000 -0.148 0.000 0.978 184 Q CA 1.500 57.213 55.803 -0.150 0.000 0.833 184 Q CB -0.189 28.445 28.738 -0.174 0.000 0.895 184 Q HN 0.388 nan 8.270 nan 0.000 0.427 185 M N 0.843 120.340 119.600 -0.171 0.000 2.159 185 M HA -0.105 4.380 4.480 0.008 0.000 0.263 185 M C 2.051 178.256 176.300 -0.158 0.000 1.063 185 M CA 1.282 56.461 55.300 -0.202 0.000 1.110 185 M CB -0.597 31.874 32.600 -0.215 0.000 1.374 185 M HN 0.134 nan 8.290 nan 0.000 0.411 186 L N -0.336 120.812 121.223 -0.124 0.000 2.129 186 L HA -0.303 4.042 4.340 0.008 0.000 0.212 186 L C 1.805 178.595 176.870 -0.132 0.000 1.087 186 L CA 1.245 56.025 54.840 -0.099 0.000 0.757 186 L CB -0.701 41.308 42.059 -0.082 0.000 0.896 186 L HN 0.387 nan 8.230 nan 0.000 0.434 187 D N -1.081 119.233 120.400 -0.143 0.000 2.213 187 D HA -0.089 4.556 4.640 0.008 0.000 0.205 187 D C 2.232 178.425 176.300 -0.178 0.000 0.961 187 D CA 0.869 54.738 54.000 -0.219 0.000 0.853 187 D CB 0.189 40.939 40.800 -0.085 0.000 0.967 187 D HN 0.157 nan 8.370 nan 0.000 0.496 188 V N 1.923 121.803 119.914 -0.056 0.000 2.214 188 V HA -0.260 3.865 4.120 0.008 0.000 0.247 188 V C 2.750 178.905 176.094 0.102 0.000 1.051 188 V CA 2.368 64.707 62.300 0.066 0.000 1.003 188 V CB -1.247 30.467 31.823 -0.181 0.000 0.635 188 V HN 0.234 nan 8.190 nan 0.000 0.447 189 G N -0.473 108.336 108.800 0.016 0.000 2.505 189 G HA2 -0.408 3.557 3.960 0.008 0.000 0.220 189 G HA3 -0.408 3.557 3.960 0.008 0.000 0.220 189 G C 1.619 176.509 174.900 -0.016 0.000 1.145 189 G CA 1.450 46.599 45.100 0.081 0.000 0.761 189 G HN 0.553 nan 8.290 nan 0.000 0.571 190 K N -0.623 119.689 120.400 -0.147 0.000 2.059 190 K HA -0.218 4.107 4.320 0.008 0.000 0.212 190 K C 2.264 178.696 176.600 -0.279 0.000 1.050 190 K CA 1.779 57.900 56.287 -0.277 0.000 0.927 190 K CB -0.368 31.837 32.500 -0.491 0.000 0.714 190 K HN 0.399 nan 8.250 nan 0.000 0.447 191 Y N 1.081 121.389 120.300 0.013 0.000 2.153 191 Y HA -0.113 4.442 4.550 0.009 0.000 0.289 191 Y C 2.313 178.157 175.900 -0.093 0.000 1.127 191 Y CA 0.980 59.087 58.100 0.012 0.000 1.131 191 Y CB -0.743 37.832 38.460 0.190 0.000 0.995 191 Y HN -0.027 nan 8.280 nan 0.000 0.505 192 L N -0.430 120.826 121.223 0.055 0.000 1.997 192 L HA -0.275 4.070 4.340 0.008 0.000 0.216 192 L C 2.723 179.355 176.870 -0.396 0.000 1.074 192 L CA 1.693 56.428 54.840 -0.175 0.000 0.763 192 L CB -1.382 40.591 42.059 -0.145 0.000 0.890 192 L HN 0.403 nan 8.230 nan 0.000 0.434 193 G N 0.400 108.855 108.800 -0.575 0.000 2.529 193 G HA2 -0.295 3.670 3.960 0.008 0.000 0.219 193 G HA3 -0.295 3.670 3.960 0.008 0.000 0.219 193 G C 1.513 176.245 174.900 -0.280 0.000 1.177 193 G CA 1.226 45.900 45.100 -0.709 0.000 0.773 193 G HN 0.376 nan 8.290 nan 0.000 0.573 194 I N 0.506 120.945 120.570 -0.218 0.000 2.454 194 I HA -0.126 4.049 4.170 0.008 0.000 0.254 194 I C 2.550 178.588 176.117 -0.132 0.000 1.156 194 I CA 0.664 61.835 61.300 -0.215 0.000 1.433 194 I CB -0.177 37.570 38.000 -0.423 0.000 1.082 194 I HN 0.213 nan 8.210 nan 0.000 0.432 195 I N -0.572 119.932 120.570 -0.110 0.000 2.333 195 I HA -0.280 3.895 4.170 0.008 0.000 0.246 195 I C 2.582 178.714 176.117 0.025 0.000 1.106 195 I CA 1.170 62.462 61.300 -0.015 0.000 1.411 195 I CB -0.385 37.611 38.000 -0.007 0.000 1.082 195 I HN 0.153 nan 8.210 nan 0.000 0.420 196 Y N 1.791 122.000 120.300 -0.152 0.000 2.128 196 Y HA -0.382 4.173 4.550 0.008 0.000 0.284 196 Y C 2.755 178.684 175.900 0.048 0.000 1.154 196 Y CA 2.263 60.333 58.100 -0.051 0.000 1.149 196 Y CB -0.141 38.234 38.460 -0.141 0.000 0.976 196 Y HN 0.125 nan 8.280 nan 0.000 0.505 197 Q N -0.147 119.782 119.800 0.216 0.000 2.083 197 Q HA -0.135 4.210 4.340 0.008 0.000 0.198 197 Q C 2.369 178.447 176.000 0.130 0.000 0.969 197 Q CA 1.809 57.716 55.803 0.174 0.000 0.838 197 Q CB -0.852 27.971 28.738 0.141 0.000 0.900 197 Q HN 0.448 nan 8.270 nan 0.000 0.436 198 V N 0.016 119.998 119.914 0.112 0.000 2.343 198 V HA -0.206 3.919 4.120 0.008 0.000 0.247 198 V C 2.021 178.179 176.094 0.106 0.000 1.051 198 V CA 1.569 63.955 62.300 0.145 0.000 1.036 198 V CB -0.401 31.465 31.823 0.071 0.000 0.654 198 V HN 0.455 nan 8.190 nan 0.000 0.451 199 I N 0.363 120.968 120.570 0.058 0.000 2.179 199 I HA -0.187 3.988 4.170 0.008 0.000 0.242 199 I C 2.336 178.505 176.117 0.088 0.000 1.088 199 I CA 2.346 63.680 61.300 0.057 0.000 1.357 199 I CB -1.311 36.676 38.000 -0.022 0.000 1.051 199 I HN 0.473 nan 8.210 nan 0.000 0.409 200 D N 0.946 121.342 120.400 -0.005 0.000 2.084 200 D HA -0.214 4.431 4.640 0.008 0.000 0.194 200 D C 1.674 178.048 176.300 0.123 0.000 0.990 200 D CA 1.307 55.303 54.000 -0.006 0.000 0.826 200 D CB -0.022 40.736 40.800 -0.070 0.000 0.971 200 D HN 0.114 nan 8.370 nan 0.000 0.453 201 D N -1.163 119.352 120.400 0.193 0.000 2.271 201 D HA -0.167 4.478 4.640 0.008 0.000 0.207 201 D C 1.441 177.996 176.300 0.426 0.000 0.983 201 D CA 0.406 54.582 54.000 0.293 0.000 0.878 201 D CB -0.220 40.802 40.800 0.370 0.000 0.920 201 D HN 0.244 nan 8.370 nan 0.000 0.479 202 F N 0.141 120.186 119.950 0.159 0.000 2.335 202 F HA -0.028 4.503 4.527 0.006 0.000 0.296 202 F C 1.983 177.875 175.800 0.153 0.000 1.091 202 F CA 0.406 58.502 58.000 0.160 0.000 1.399 202 F CB -0.196 38.831 39.000 0.045 0.000 1.067 202 F HN -0.199 nan 8.300 nan 0.000 0.520 203 V N 0.069 120.027 119.914 0.073 0.000 2.626 203 V HA -0.240 3.885 4.120 0.008 0.000 0.252 203 V C 1.757 177.829 176.094 -0.037 0.000 1.067 203 V CA 2.004 64.272 62.300 -0.052 0.000 1.081 203 V CB -0.617 31.195 31.823 -0.018 0.000 0.686 203 V HN 0.247 nan 8.190 nan 0.000 0.468 204 D N -1.386 119.025 120.400 0.018 0.000 2.347 204 D HA -0.054 4.591 4.640 0.008 0.000 0.213 204 D C 1.238 177.481 176.300 -0.095 0.000 0.985 204 D CA 0.767 54.741 54.000 -0.044 0.000 0.879 204 D CB 0.174 40.940 40.800 -0.057 0.000 0.919 204 D HN 0.507 nan 8.370 nan 0.000 0.526 205 Y N 0.230 120.532 120.300 0.003 0.000 2.493 205 Y HA 0.116 4.671 4.550 0.008 0.000 0.275 205 Y C 1.794 177.692 175.900 -0.004 0.000 1.183 205 Y CA 0.187 58.329 58.100 0.069 0.000 1.258 205 Y CB 0.564 39.142 38.460 0.197 0.000 1.108 205 Y HN -0.249 nan 8.280 nan 0.000 0.521 206 K N -1.373 119.024 120.400 -0.006 0.000 2.606 206 K HA 0.156 4.481 4.320 0.008 0.000 0.199 206 K C 1.250 177.828 176.600 -0.037 0.000 1.403 206 K CA 1.373 57.612 56.287 -0.080 0.000 1.011 206 K CB 0.096 32.427 32.500 -0.282 0.000 1.623 206 K HN 0.163 nan 8.250 nan 0.000 0.512 207 T N -0.227 114.296 114.554 -0.052 0.000 3.215 207 T HA 0.408 4.763 4.350 0.008 0.000 0.271 207 T C 0.047 174.731 174.700 -0.027 0.000 1.012 207 T CA -0.366 61.714 62.100 -0.034 0.000 0.899 207 T CB 0.237 69.081 68.868 -0.040 0.000 1.089 207 T HN -0.254 nan 8.240 nan 0.000 0.552 208 K N 0.953 121.335 120.400 -0.030 0.000 2.340 208 K HA 0.686 5.011 4.320 0.008 0.000 0.244 208 K C -0.254 176.318 176.600 -0.047 0.000 0.973 208 K CA -1.024 55.236 56.287 -0.045 0.000 0.828 208 K CB 1.403 33.860 32.500 -0.072 0.000 1.226 208 K HN -0.048 nan 8.250 nan 0.000 0.437 209 K N -0.135 120.235 120.400 -0.049 0.000 2.457 209 K HA -0.038 4.287 4.320 0.008 0.000 0.269 209 K C 0.478 177.034 176.600 -0.074 0.000 0.969 209 K CA 0.592 56.851 56.287 -0.046 0.000 0.921 209 K CB 0.192 32.667 32.500 -0.042 0.000 0.940 209 K HN 0.355 nan 8.250 nan 0.000 0.517 210 V N 1.785 121.666 119.914 -0.056 0.000 2.992 210 V HA -0.009 4.116 4.120 0.008 0.000 0.250 210 V C 0.925 176.972 176.094 -0.078 0.000 1.090 210 V CA 1.304 63.557 62.300 -0.077 0.000 1.101 210 V CB -0.482 31.324 31.823 -0.028 0.000 0.743 210 V HN 0.773 nan 8.190 nan 0.000 0.468 211 E N -0.142 120.025 120.200 -0.054 0.000 2.463 211 E HA 0.040 4.395 4.350 0.008 0.000 0.193 211 E C 1.531 178.101 176.600 -0.051 0.000 1.041 211 E CA -0.058 56.314 56.400 -0.046 0.000 0.879 211 E CB 0.568 30.251 29.700 -0.029 0.000 0.997 211 E HN 0.674 nan 8.360 nan 0.000 0.478 212 E N 1.147 121.305 120.200 -0.069 0.000 2.066 212 E HA 0.059 4.415 4.350 0.008 0.000 0.207 212 E C 0.195 176.747 176.600 -0.080 0.000 0.937 212 E CA -0.161 56.199 56.400 -0.067 0.000 0.906 212 E CB 0.232 29.890 29.700 -0.071 0.000 0.986 212 E HN -0.008 nan 8.360 nan 0.000 0.490 213 I N 3.163 123.653 120.570 -0.134 0.000 2.857 213 I HA -0.306 3.869 4.170 0.008 0.000 0.180 213 I C -0.630 175.453 176.117 -0.057 0.000 0.909 213 I CA 0.902 62.104 61.300 -0.163 0.000 2.666 213 I CB -0.694 37.087 38.000 -0.364 0.000 0.664 213 I HN 0.442 nan 8.210 nan 0.000 0.357 214 D N 3.685 124.083 120.400 -0.003 0.000 2.665 214 D HA 0.761 5.406 4.640 0.008 0.000 0.287 214 D C 0.012 176.371 176.300 0.098 0.000 1.266 214 D CA 0.055 54.092 54.000 0.062 0.000 0.830 214 D CB 1.296 42.123 40.800 0.046 0.000 1.356 214 D HN 0.812 nan 8.370 nan 0.000 0.437 215 G N -0.011 108.868 108.800 0.131 0.000 2.503 215 G HA2 -0.182 3.783 3.960 0.008 0.000 0.235 215 G HA3 -0.182 3.783 3.960 0.008 0.000 0.235 215 G C 1.083 176.072 174.900 0.149 0.000 1.179 215 G CA 1.437 46.609 45.100 0.120 0.000 0.944 215 G HN 1.511 nan 8.290 nan 0.000 0.580 216 S N 0.541 116.326 115.700 0.141 0.000 2.345 216 S HA 0.240 4.715 4.470 0.008 0.000 0.219 216 S C 2.781 177.649 174.600 0.448 0.000 1.031 216 S CA 2.612 60.933 58.200 0.202 0.000 0.984 216 S CB -0.937 62.255 63.200 -0.013 0.000 0.874 216 S HN 2.277 nan 8.310 nan 0.000 0.451 217 A N 2.627 125.716 122.820 0.448 0.000 2.042 217 A HA -0.227 4.098 4.320 0.008 0.000 0.222 217 A C 2.080 179.988 177.584 0.541 0.000 1.167 217 A CA 2.365 54.730 52.037 0.547 0.000 0.649 217 A CB -0.964 18.296 19.000 0.433 0.000 0.809 217 A HN 0.604 nan 8.150 nan 0.000 0.457 218 K N 0.174 120.800 120.400 0.377 0.000 2.015 218 K HA -0.275 4.050 4.320 0.008 0.000 0.216 218 K C 2.140 178.989 176.600 0.415 0.000 1.052 218 K CA 2.422 58.920 56.287 0.352 0.000 0.937 218 K CB -0.666 32.000 32.500 0.276 0.000 0.719 218 K HN 0.580 nan 8.250 nan 0.000 0.446 219 Q N -0.369 119.652 119.800 0.369 0.000 2.242 219 Q HA -0.197 4.148 4.340 0.008 0.000 0.211 219 Q C 1.425 177.689 176.000 0.440 0.000 0.992 219 Q CA 1.750 57.774 55.803 0.368 0.000 0.889 219 Q CB -0.199 28.749 28.738 0.350 0.000 0.913 219 Q HN 0.303 nan 8.270 nan 0.000 0.422 220 L N 0.749 122.201 121.223 0.381 0.000 2.651 220 L HA -0.110 4.235 4.340 0.008 0.000 0.236 220 L C 1.599 178.752 176.870 0.471 0.000 1.173 220 L CA 0.926 55.987 54.840 0.369 0.000 0.843 220 L CB -1.145 40.850 42.059 -0.106 0.000 0.964 220 L HN 0.345 nan 8.230 nan 0.000 0.454 221 F N 2.070 122.204 119.950 0.307 0.000 2.111 221 F HA -0.299 4.233 4.527 0.009 0.000 0.300 221 F C 1.961 177.825 175.800 0.106 0.000 1.088 221 F CA 1.834 59.961 58.000 0.212 0.000 1.243 221 F CB -0.307 38.789 39.000 0.161 0.000 0.996 221 F HN 0.324 nan 8.300 nan 0.000 0.483 222 K N -1.449 118.718 120.400 -0.388 0.000 2.862 222 K HA 0.099 4.424 4.320 0.008 0.000 0.229 222 K C -0.521 175.490 176.600 -0.982 0.000 1.107 222 K CA 0.194 56.002 56.287 -0.799 0.000 1.222 222 K CB -0.596 31.494 32.500 -0.682 0.000 1.067 222 K HN 0.440 nan 8.250 nan 0.000 0.464 223 Y N -2.403 117.780 120.300 -0.195 0.000 2.498 223 Y HA 0.021 4.576 4.550 0.009 0.000 0.278 223 Y C 1.671 177.522 175.900 -0.082 0.000 1.148 223 Y CA -0.792 57.221 58.100 -0.145 0.000 1.126 223 Y CB -0.113 38.269 38.460 -0.130 0.000 1.320 223 Y HN 0.160 nan 8.280 nan 0.000 0.538 224 Y N 2.938 123.222 120.300 -0.028 0.000 2.184 224 Y HA -0.100 4.455 4.550 0.009 0.000 0.290 224 Y C 2.182 178.082 175.900 0.001 0.000 1.129 224 Y CA 1.772 59.876 58.100 0.008 0.000 1.144 224 Y CB -0.054 38.475 38.460 0.115 0.000 0.995 224 Y HN 0.067 nan 8.280 nan 0.000 0.513 225 R N 0.683 121.308 120.500 0.208 0.000 2.366 225 R HA 0.027 4.372 4.340 0.008 0.000 0.201 225 R C 0.114 176.379 176.300 -0.057 0.000 1.057 225 R CA 1.391 57.545 56.100 0.090 0.000 1.086 225 R CB -0.464 29.848 30.300 0.020 0.000 0.914 225 R HN 0.439 nan 8.270 nan 0.000 0.476 226 E N -0.642 119.500 120.200 -0.097 0.000 2.933 226 E HA 0.128 4.484 4.350 0.008 0.000 0.175 226 E C 0.322 176.869 176.600 -0.088 0.000 0.932 226 E CA 0.051 56.391 56.400 -0.099 0.000 1.340 226 E CB 1.291 30.918 29.700 -0.122 0.000 1.025 226 E HN 0.417 nan 8.360 nan 0.000 0.461 227 G N 2.200 110.935 108.800 -0.109 0.000 2.284 227 G HA2 -0.433 3.532 3.960 0.008 0.000 0.268 227 G HA3 -0.433 3.532 3.960 0.008 0.000 0.268 227 G C 1.080 175.966 174.900 -0.023 0.000 0.980 227 G CA 1.253 46.305 45.100 -0.080 0.000 0.631 227 G HN 0.275 nan 8.290 nan 0.000 0.548 228 K N -0.311 120.080 120.400 -0.014 0.000 2.515 228 K HA 0.185 4.510 4.320 0.008 0.000 0.196 228 K C 2.341 179.011 176.600 0.116 0.000 1.038 228 K CA 0.807 57.115 56.287 0.034 0.000 0.967 228 K CB -0.076 32.425 32.500 0.002 0.000 0.780 228 K HN 0.402 nan 8.250 nan 0.000 0.483 229 L N 2.049 123.337 121.223 0.108 0.000 1.989 229 L HA -0.232 4.113 4.340 0.008 0.000 0.211 229 L C 2.260 179.134 176.870 0.006 0.000 1.071 229 L CA 1.948 56.852 54.840 0.107 0.000 0.749 229 L CB -0.515 41.607 42.059 0.105 0.000 0.890 229 L HN 0.209 nan 8.230 nan 0.000 0.431 230 E N -0.753 119.484 120.200 0.062 0.000 2.204 230 E HA -0.254 4.101 4.350 0.008 0.000 0.195 230 E C 1.847 178.352 176.600 -0.158 0.000 0.990 230 E CA 1.360 57.702 56.400 -0.098 0.000 0.821 230 E CB -0.074 29.707 29.700 0.136 0.000 0.750 230 E HN 0.717 nan 8.360 nan 0.000 0.477 231 E N -0.385 119.792 120.200 -0.039 0.000 2.072 231 E HA -0.191 4.164 4.350 0.008 0.000 0.191 231 E C 1.829 178.446 176.600 0.028 0.000 0.985 231 E CA 1.027 57.424 56.400 -0.005 0.000 0.801 231 E CB -0.262 29.456 29.700 0.030 0.000 0.750 231 E HN 0.458 nan 8.360 nan 0.000 0.452 232 Y N 0.908 121.100 120.300 -0.180 0.000 2.263 232 Y HA -0.206 4.349 4.550 0.009 0.000 0.292 232 Y C 2.230 177.950 175.900 -0.300 0.000 1.130 232 Y CA 0.319 58.255 58.100 -0.273 0.000 1.179 232 Y CB 0.332 38.437 38.460 -0.592 0.000 0.998 232 Y HN -0.125 nan 8.280 nan 0.000 0.532 233 V N 0.480 120.188 119.914 -0.344 0.000 2.261 233 V HA -0.331 3.794 4.120 0.008 0.000 0.246 233 V C 2.176 178.110 176.094 -0.266 0.000 1.047 233 V CA 2.147 64.162 62.300 -0.474 0.000 1.015 233 V CB -0.632 30.611 31.823 -0.966 0.000 0.642 233 V HN 0.340 nan 8.190 nan 0.000 0.446 234 R N 0.952 121.321 120.500 -0.218 0.000 2.081 234 R HA -0.143 4.202 4.340 0.008 0.000 0.235 234 R C 2.567 178.873 176.300 0.011 0.000 1.131 234 R CA 1.726 57.783 56.100 -0.071 0.000 0.960 234 R CB -0.579 29.679 30.300 -0.070 0.000 0.856 234 R HN 0.704 nan 8.270 nan 0.000 0.436 235 S N -0.238 115.454 115.700 -0.013 0.000 2.447 235 S HA -0.049 4.426 4.470 0.008 0.000 0.233 235 S C 1.817 176.412 174.600 -0.007 0.000 1.006 235 S CA 0.957 59.168 58.200 0.019 0.000 0.957 235 S CB 0.091 63.342 63.200 0.086 0.000 0.773 235 S HN 0.076 nan 8.310 nan 0.000 0.507 236 V N -0.095 119.786 119.914 -0.055 0.000 3.431 236 V HA 0.149 4.274 4.120 0.008 0.000 0.253 236 V C 1.800 177.950 176.094 0.092 0.000 1.184 236 V CA 0.495 62.785 62.300 -0.017 0.000 1.104 236 V CB -0.729 30.980 31.823 -0.189 0.000 0.799 236 V HN 0.587 nan 8.190 nan 0.000 0.462 237 Y N 1.215 121.483 120.300 -0.053 0.000 2.090 237 Y HA -0.176 4.377 4.550 0.004 0.000 0.274 237 Y C 2.193 178.094 175.900 0.002 0.000 1.110 237 Y CA 1.883 59.965 58.100 -0.030 0.000 1.092 237 Y CB -0.266 38.148 38.460 -0.076 0.000 0.992 237 Y HN 0.103 nan 8.280 nan 0.000 0.479 238 L N 0.475 121.588 121.223 -0.183 0.000 1.990 238 L HA -0.259 4.086 4.340 0.008 0.000 0.213 238 L C 2.664 179.407 176.870 -0.212 0.000 1.072 238 L CA 1.737 56.422 54.840 -0.257 0.000 0.755 238 L CB -0.894 41.156 42.059 -0.015 0.000 0.889 238 L HN 0.387 nan 8.230 nan 0.000 0.432 239 E N 0.197 120.314 120.200 -0.139 0.000 2.095 239 E HA -0.300 4.055 4.350 0.008 0.000 0.212 239 E C 2.179 178.599 176.600 -0.301 0.000 1.044 239 E CA 2.350 58.627 56.400 -0.205 0.000 0.857 239 E CB -0.335 29.244 29.700 -0.203 0.000 0.764 239 E HN 0.509 nan 8.360 nan 0.000 0.462 240 Y N 0.396 120.600 120.300 -0.160 0.000 2.395 240 Y HA -0.014 4.540 4.550 0.007 0.000 0.293 240 Y C 2.505 178.270 175.900 -0.224 0.000 1.123 240 Y CA 1.209 59.212 58.100 -0.162 0.000 1.227 240 Y CB -0.104 38.325 38.460 -0.050 0.000 1.012 240 Y HN 0.042 nan 8.280 nan 0.000 0.552 241 K N 0.107 120.401 120.400 -0.177 0.000 2.211 241 K HA -0.224 4.101 4.320 0.008 0.000 0.204 241 K C 1.766 178.307 176.600 -0.100 0.000 1.047 241 K CA 1.321 57.468 56.287 -0.232 0.000 0.935 241 K CB 0.129 32.295 32.500 -0.558 0.000 0.728 241 K HN 0.267 nan 8.250 nan 0.000 0.452 242 Q N 0.828 120.535 119.800 -0.156 0.000 2.046 242 Q HA -0.143 4.202 4.340 0.008 0.000 0.200 242 Q C 1.874 177.767 176.000 -0.178 0.000 0.975 242 Q CA 1.475 57.196 55.803 -0.137 0.000 0.836 242 Q CB -0.178 28.468 28.738 -0.154 0.000 0.896 242 Q HN 0.349 nan 8.270 nan 0.000 0.428 243 K N -0.121 120.096 120.400 -0.307 0.000 2.103 243 K HA -0.186 4.139 4.320 0.008 0.000 0.207 243 K C 2.072 178.384 176.600 -0.480 0.000 1.048 243 K CA 1.368 57.343 56.287 -0.520 0.000 0.930 243 K CB -0.269 31.643 32.500 -0.980 0.000 0.716 243 K HN 0.170 nan 8.250 nan 0.000 0.444 244 Y N 2.253 122.310 120.300 -0.404 0.000 2.130 244 Y HA -0.198 4.356 4.550 0.006 0.000 0.287 244 Y C 1.656 177.540 175.900 -0.026 0.000 1.124 244 Y CA 1.568 59.605 58.100 -0.104 0.000 1.118 244 Y CB -0.180 38.290 38.460 0.017 0.000 0.994 244 Y HN 0.018 nan 8.280 nan 0.000 0.497 245 D N 0.380 120.854 120.400 0.123 0.000 2.228 245 D HA -0.186 4.459 4.640 0.008 0.000 0.203 245 D C 1.865 178.122 176.300 -0.070 0.000 0.988 245 D CA 1.766 55.800 54.000 0.057 0.000 0.864 245 D CB -0.128 40.715 40.800 0.072 0.000 0.928 245 D HN 0.621 nan 8.370 nan 0.000 0.469 246 E N 0.014 120.147 120.200 -0.112 0.000 2.021 246 E HA -0.024 4.331 4.350 0.008 0.000 0.189 246 E C 2.253 178.766 176.600 -0.144 0.000 0.980 246 E CA 0.077 56.407 56.400 -0.118 0.000 0.803 246 E CB -0.187 29.439 29.700 -0.124 0.000 0.766 246 E HN 0.163 nan 8.360 nan 0.000 0.449 247 L N 1.933 123.057 121.223 -0.164 0.000 2.187 247 L HA -0.179 4.166 4.340 0.008 0.000 0.213 247 L C 2.390 179.118 176.870 -0.237 0.000 1.100 247 L CA 0.697 55.441 54.840 -0.159 0.000 0.765 247 L CB -0.356 41.664 42.059 -0.066 0.000 0.904 247 L HN 0.263 nan 8.230 nan 0.000 0.437 248 I N -3.415 117.001 120.570 -0.256 0.000 2.058 248 I HA -0.277 3.898 4.170 0.008 0.000 0.235 248 I C 2.460 178.369 176.117 -0.347 0.000 1.053 248 I CA 1.805 63.001 61.300 -0.174 0.000 1.313 248 I CB -0.988 37.027 38.000 0.024 0.000 1.039 248 I HN -0.021 nan 8.210 nan 0.000 0.396 249 S N 1.512 117.116 115.700 -0.161 0.000 2.402 249 S HA -0.163 4.312 4.470 0.008 0.000 0.233 249 S C 1.785 176.235 174.600 -0.250 0.000 1.030 249 S CA 1.715 59.821 58.200 -0.157 0.000 1.003 249 S CB -0.789 62.368 63.200 -0.071 0.000 0.813 249 S HN 0.510 nan 8.310 nan 0.000 0.477 250 N N 1.113 119.661 118.700 -0.253 0.000 2.120 250 N HA -0.011 4.734 4.740 0.008 0.000 0.188 250 N C 0.581 175.898 175.510 -0.323 0.000 1.024 250 N CA 0.714 53.624 53.050 -0.234 0.000 0.852 250 N CB -0.314 38.060 38.487 -0.187 0.000 1.003 250 N HN 0.419 nan 8.380 nan 0.000 0.424 251 I N 2.566 122.826 120.570 -0.517 0.000 2.556 251 I HA 0.053 4.228 4.170 0.008 0.000 0.284 251 I C -1.888 173.822 176.117 -0.678 0.000 1.114 251 I CA -1.484 59.437 61.300 -0.632 0.000 1.418 251 I CB 0.752 38.229 38.000 -0.871 0.000 1.394 251 I HN -0.240 nan 8.210 nan 0.000 0.552 252 P HA 0.049 nan 4.420 nan 0.000 0.237 252 P C 0.369 177.574 177.300 -0.159 0.000 1.701 252 P CA 0.388 63.337 63.100 -0.251 0.000 0.955 252 P CB -0.236 31.345 31.700 -0.198 0.000 1.937 253 F N -0.001 119.888 119.950 -0.100 0.000 2.036 253 F HA -0.188 4.343 4.527 0.007 0.000 0.303 253 F C 1.635 177.394 175.800 -0.068 0.000 1.294 253 F CA 1.005 58.954 58.000 -0.084 0.000 1.210 253 F CB -0.217 38.766 39.000 -0.029 0.000 0.937 253 F HN 0.112 nan 8.300 nan 0.000 0.538 254 Q N -2.868 117.089 119.800 0.260 0.000 3.041 254 Q HA 0.128 4.473 4.340 0.008 0.000 0.331 254 Q C 0.080 176.169 176.000 0.149 0.000 0.822 254 Q CA -0.010 55.898 55.803 0.175 0.000 0.881 254 Q CB 0.731 29.616 28.738 0.245 0.000 1.442 254 Q HN 0.124 nan 8.270 nan 0.000 0.483 255 S N 0.112 115.854 115.700 0.071 0.000 2.303 255 S HA -0.014 4.461 4.470 0.008 0.000 0.207 255 S C 1.250 175.782 174.600 -0.113 0.000 1.025 255 S CA 0.947 59.139 58.200 -0.013 0.000 0.953 255 S CB -0.315 62.861 63.200 -0.041 0.000 0.932 255 S HN 0.536 nan 8.310 nan 0.000 0.472 256 K N 0.724 120.928 120.400 -0.327 0.000 2.366 256 K HA -0.172 4.153 4.320 0.008 0.000 0.202 256 K C -0.508 175.745 176.600 -0.578 0.000 1.045 256 K CA 1.212 57.159 56.287 -0.566 0.000 0.934 256 K CB -0.094 31.888 32.500 -0.864 0.000 0.746 256 K HN 0.545 nan 8.250 nan 0.000 0.470 257 Y N -0.564 119.698 120.300 -0.063 0.000 2.470 257 Y HA 0.253 4.807 4.550 0.007 0.000 0.352 257 Y C 0.062 175.898 175.900 -0.107 0.000 0.967 257 Y CA -0.916 57.126 58.100 -0.096 0.000 1.121 257 Y CB 0.185 38.524 38.460 -0.201 0.000 1.149 257 Y HN -0.116 nan 8.280 nan 0.000 0.641 258 L N -0.075 121.202 121.223 0.091 0.000 2.701 258 L HA 0.234 4.579 4.340 0.008 0.000 0.238 258 L C 1.691 178.621 176.870 0.100 0.000 1.106 258 L CA 1.073 55.981 54.840 0.114 0.000 0.898 258 L CB 0.046 42.183 42.059 0.130 0.000 1.188 258 L HN 0.373 nan 8.230 nan 0.000 0.508 259 S N -0.468 115.277 115.700 0.075 0.000 2.310 259 S HA -0.076 4.399 4.470 0.008 0.000 0.205 259 S C 1.699 176.348 174.600 0.082 0.000 1.020 259 S CA 0.531 58.775 58.200 0.072 0.000 0.939 259 S CB -0.924 62.304 63.200 0.047 0.000 0.919 259 S HN 0.473 nan 8.310 nan 0.000 0.501 260 E N 2.684 122.927 120.200 0.072 0.000 2.253 260 E HA -0.236 4.120 4.350 0.008 0.000 0.202 260 E C 1.992 178.633 176.600 0.068 0.000 1.014 260 E CA 1.464 57.891 56.400 0.045 0.000 0.823 260 E CB -1.108 28.593 29.700 0.001 0.000 0.736 260 E HN 0.718 nan 8.360 nan 0.000 0.478 261 I N 0.529 121.176 120.570 0.129 0.000 2.335 261 I HA -0.213 3.962 4.170 0.008 0.000 0.251 261 I C 2.935 179.195 176.117 0.239 0.000 1.129 261 I CA 1.462 62.838 61.300 0.126 0.000 1.402 261 I CB -0.345 37.591 38.000 -0.106 0.000 1.069 261 I HN 0.073 nan 8.210 nan 0.000 0.424 262 R N 0.082 120.713 120.500 0.217 0.000 2.299 262 R HA -0.044 4.301 4.340 0.008 0.000 0.197 262 R C 2.174 178.577 176.300 0.172 0.000 0.971 262 R CA 0.729 56.993 56.100 0.273 0.000 1.030 262 R CB 0.068 30.487 30.300 0.199 0.000 0.932 262 R HN 0.129 nan 8.270 nan 0.000 0.477 263 S N -0.314 115.451 115.700 0.108 0.000 2.528 263 S HA 0.096 4.571 4.470 0.008 0.000 0.219 263 S C 1.664 176.293 174.600 0.048 0.000 0.985 263 S CA -0.033 58.209 58.200 0.071 0.000 0.914 263 S CB 0.080 63.308 63.200 0.047 0.000 0.776 263 S HN 0.313 nan 8.310 nan 0.000 0.526 264 L N 2.501 123.728 121.223 0.006 0.000 1.989 264 L HA -0.034 4.311 4.340 0.008 0.000 0.211 264 L C -0.439 176.400 176.870 -0.053 0.000 1.071 264 L CA 1.492 56.300 54.840 -0.053 0.000 0.749 264 L CB -2.063 39.975 42.059 -0.033 0.000 0.890 264 L HN 0.281 nan 8.230 nan 0.000 0.431 265 P HA -0.206 nan 4.420 nan 0.000 0.222 265 P C 1.113 178.477 177.300 0.108 0.000 1.142 265 P CA 1.618 64.637 63.100 -0.134 0.000 0.788 265 P CB 0.200 31.707 31.700 -0.322 0.000 0.767 266 E N -0.658 119.602 120.200 0.100 0.000 2.099 266 E HA -0.043 4.312 4.350 0.008 0.000 0.191 266 E C 1.756 178.369 176.600 0.022 0.000 0.962 266 E CA 0.317 56.772 56.400 0.090 0.000 0.826 266 E CB -1.075 28.673 29.700 0.080 0.000 0.788 266 E HN -0.011 nan 8.360 nan 0.000 0.461 267 F N 0.801 120.687 119.950 -0.106 0.000 2.250 267 F HA -0.076 4.453 4.527 0.003 0.000 0.301 267 F C 1.727 177.408 175.800 -0.200 0.000 1.077 267 F CA 1.128 59.021 58.000 -0.178 0.000 1.348 267 F CB 0.019 38.866 39.000 -0.254 0.000 1.040 267 F HN 0.077 nan 8.300 nan 0.000 0.509 268 L N -0.960 120.312 121.223 0.083 0.000 2.023 268 L HA -0.166 4.179 4.340 0.008 0.000 0.205 268 L C 2.770 179.649 176.870 0.014 0.000 1.073 268 L CA 1.166 56.056 54.840 0.084 0.000 0.745 268 L CB -1.076 41.069 42.059 0.144 0.000 0.900 268 L HN 0.164 nan 8.230 nan 0.000 0.435 269 A N 0.414 123.221 122.820 -0.021 0.000 1.865 269 A HA -0.252 4.073 4.320 0.008 0.000 0.217 269 A C 1.985 179.501 177.584 -0.113 0.000 1.191 269 A CA 2.136 54.126 52.037 -0.078 0.000 0.623 269 A CB -0.762 18.154 19.000 -0.141 0.000 0.826 269 A HN 0.496 nan 8.150 nan 0.000 0.444 270 N N 0.001 118.601 118.700 -0.167 0.000 2.223 270 N HA -0.125 4.620 4.740 0.008 0.000 0.185 270 N C 1.815 177.193 175.510 -0.220 0.000 1.016 270 N CA 1.361 54.283 53.050 -0.213 0.000 0.863 270 N CB -0.693 37.614 38.487 -0.299 0.000 0.983 270 N HN 0.523 nan 8.380 nan 0.000 0.429 271 G N 0.882 109.538 108.800 -0.239 0.000 2.450 271 G HA2 -0.156 3.809 3.960 0.008 0.000 0.220 271 G HA3 -0.156 3.809 3.960 0.008 0.000 0.220 271 G C 1.558 176.478 174.900 0.034 0.000 1.130 271 G CA 0.521 45.548 45.100 -0.122 0.000 0.760 271 G HN 0.143 nan 8.290 nan 0.000 0.557 272 L N -0.094 121.130 121.223 0.002 0.000 2.145 272 L HA 0.299 4.644 4.340 0.008 0.000 0.201 272 L C 2.594 179.446 176.870 -0.031 0.000 1.075 272 L CA 0.657 55.488 54.840 -0.015 0.000 0.773 272 L CB -0.654 41.348 42.059 -0.096 0.000 0.936 272 L HN 0.095 nan 8.230 nan 0.000 0.451 273 L N -0.279 120.915 121.223 -0.048 0.000 2.642 273 L HA -0.176 4.169 4.340 0.008 0.000 0.236 273 L C 2.331 179.171 176.870 -0.049 0.000 1.169 273 L CA 0.838 55.651 54.840 -0.045 0.000 0.851 273 L CB -0.445 41.588 42.059 -0.044 0.000 0.968 273 L HN 0.335 nan 8.230 nan 0.000 0.453 274 K N -0.117 120.255 120.400 -0.048 0.000 2.168 274 K HA -0.062 4.263 4.320 0.008 0.000 0.201 274 K C 1.889 178.481 176.600 -0.014 0.000 1.049 274 K CA 0.275 56.539 56.287 -0.039 0.000 0.974 274 K CB 0.313 32.781 32.500 -0.053 0.000 0.792 274 K HN 0.100 nan 8.250 nan 0.000 0.463 275 E N 0.735 120.937 120.200 0.003 0.000 2.171 275 E HA -0.135 4.220 4.350 0.008 0.000 0.197 275 E C 0.588 177.189 176.600 0.002 0.000 0.997 275 E CA 1.021 57.432 56.400 0.018 0.000 0.810 275 E CB 0.043 29.764 29.700 0.034 0.000 0.738 275 E HN 0.342 nan 8.360 nan 0.000 0.467 276 A N 0.000 122.812 122.820 -0.014 0.000 2.254 276 A HA 0.000 4.325 4.320 0.008 0.000 0.244 276 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 276 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486