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 2h2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXXXNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.184 0.000 1.140 1 M CA 0.000 55.409 55.300 0.181 0.000 0.988 1 M CB 0.000 32.798 32.600 0.331 0.000 1.302 2 K N 1.431 121.961 120.400 0.217 0.000 2.338 2 K HA 0.273 4.592 4.320 -0.002 0.000 0.290 2 K C 0.254 177.038 176.600 0.307 0.000 1.069 2 K CA -0.041 56.361 56.287 0.192 0.000 0.941 2 K CB 0.616 33.198 32.500 0.136 0.000 1.023 2 K HN 0.521 nan 8.250 nan 0.000 0.477 3 M N 3.105 122.821 119.600 0.193 0.000 2.510 3 M HA -0.044 4.435 4.480 -0.002 0.000 0.256 3 M C 1.590 178.023 176.300 0.221 0.000 1.132 3 M CA 0.835 56.251 55.300 0.193 0.000 1.105 3 M CB -0.560 32.058 32.600 0.030 0.000 1.375 3 M HN 0.643 nan 8.290 nan 0.000 0.477 4 K N 1.508 121.999 120.400 0.152 0.000 2.052 4 K HA -0.233 4.086 4.320 -0.002 0.000 0.215 4 K C 1.615 178.291 176.600 0.127 0.000 1.053 4 K CA 2.098 58.450 56.287 0.109 0.000 0.934 4 K CB 0.015 32.562 32.500 0.078 0.000 0.717 4 K HN 0.396 nan 8.250 nan 0.000 0.450 5 E N -0.494 119.811 120.200 0.176 0.000 2.085 5 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 5 E C 1.936 178.664 176.600 0.213 0.000 0.994 5 E CA 1.426 57.928 56.400 0.171 0.000 0.801 5 E CB -0.266 29.541 29.700 0.178 0.000 0.743 5 E HN 0.364 nan 8.360 nan 0.000 0.453 6 F N 1.597 121.674 119.950 0.212 0.000 2.113 6 F HA -0.136 4.356 4.527 -0.058 0.000 0.297 6 F C 1.931 177.789 175.800 0.096 0.000 1.103 6 F CA 1.222 59.343 58.000 0.202 0.000 1.248 6 F CB -0.224 38.911 39.000 0.226 0.000 0.999 6 F HN -0.109 nan 8.300 nan 0.000 0.475 7 L N 0.053 121.225 121.223 -0.085 0.000 2.079 7 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 7 L C 2.224 178.978 176.870 -0.193 0.000 1.081 7 L CA 1.481 56.201 54.840 -0.199 0.000 0.752 7 L CB -0.912 41.130 42.059 -0.027 0.000 0.896 7 L HN 0.127 nan 8.230 nan 0.000 0.433 8 D N 0.193 120.536 120.400 -0.095 0.000 2.097 8 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 8 D C 2.420 178.656 176.300 -0.107 0.000 0.989 8 D CA 1.191 55.149 54.000 -0.071 0.000 0.827 8 D CB -0.204 40.585 40.800 -0.019 0.000 0.966 8 D HN 0.264 nan 8.370 nan 0.000 0.456 9 L N 0.216 121.363 121.223 -0.126 0.000 2.042 9 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 9 L C 2.520 179.270 176.870 -0.199 0.000 1.076 9 L CA 0.521 55.286 54.840 -0.125 0.000 0.749 9 L CB -0.386 41.626 42.059 -0.079 0.000 0.893 9 L HN 0.071 nan 8.230 nan 0.000 0.432 10 L N 0.192 121.185 121.223 -0.383 0.000 2.012 10 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 10 L C 2.272 179.027 176.870 -0.190 0.000 1.073 10 L CA 1.852 56.476 54.840 -0.360 0.000 0.748 10 L CB -0.681 41.030 42.059 -0.580 0.000 0.891 10 L HN 0.278 nan 8.230 nan 0.000 0.431 11 N N -0.345 118.256 118.700 -0.164 0.000 2.354 11 N HA -0.117 4.622 4.740 -0.002 0.000 0.179 11 N C 1.351 176.818 175.510 -0.072 0.000 1.021 11 N CA 1.081 54.072 53.050 -0.098 0.000 0.887 11 N CB -0.049 38.389 38.487 -0.080 0.000 0.974 11 N HN 0.579 nan 8.380 nan 0.000 0.437 12 E N 0.200 120.356 120.200 -0.074 0.000 2.489 12 E HA 0.061 4.410 4.350 -0.002 0.000 0.193 12 E C 0.033 176.606 176.600 -0.045 0.000 1.057 12 E CA -0.148 56.222 56.400 -0.050 0.000 0.866 12 E CB 0.372 30.047 29.700 -0.041 0.000 0.916 12 E HN -0.010 nan 8.360 nan 0.000 0.500 13 S N 0.890 116.556 115.700 -0.057 0.000 2.513 13 S HA 0.129 4.598 4.470 -0.002 0.000 0.276 13 S C 0.934 175.513 174.600 -0.035 0.000 1.254 13 S CA -0.524 57.650 58.200 -0.044 0.000 1.053 13 S CB 1.331 64.501 63.200 -0.051 0.000 0.958 13 S HN 0.223 nan 8.310 nan 0.000 0.491 14 R N 3.926 124.411 120.500 -0.026 0.000 2.075 14 R HA 0.273 4.612 4.340 -0.002 0.000 0.226 14 R C 0.016 176.304 176.300 -0.020 0.000 1.114 14 R CA 0.807 56.894 56.100 -0.021 0.000 0.972 14 R CB 0.014 30.303 30.300 -0.017 0.000 0.869 14 R HN 0.640 nan 8.270 nan 0.000 0.437 15 L N 1.399 122.609 121.223 -0.020 0.000 2.528 15 L HA 0.375 4.714 4.340 -0.002 0.000 0.267 15 L C -1.659 175.200 176.870 -0.019 0.000 0.961 15 L CA -0.473 54.356 54.840 -0.019 0.000 0.866 15 L CB 2.472 44.520 42.059 -0.018 0.000 1.248 15 L HN 0.025 nan 8.230 nan 0.000 0.404 16 T N 4.007 118.550 114.554 -0.018 0.000 2.807 16 T HA 0.624 4.973 4.350 -0.002 0.000 0.279 16 T C -0.581 174.112 174.700 -0.011 0.000 0.993 16 T CA -0.430 61.663 62.100 -0.012 0.000 0.970 16 T CB 1.768 70.630 68.868 -0.009 0.000 0.950 16 T HN 0.433 nan 8.240 nan 0.000 0.441 17 V N 0.533 120.440 119.914 -0.013 0.000 2.914 17 V HA 0.953 5.072 4.120 -0.002 0.000 0.314 17 V C -0.273 175.808 176.094 -0.023 0.000 1.084 17 V CA -0.708 61.575 62.300 -0.027 0.000 0.963 17 V CB 1.972 33.770 31.823 -0.041 0.000 1.025 17 V HN 0.806 nan 8.190 nan 0.000 0.432 18 T N 3.089 117.617 114.554 -0.043 0.000 2.887 18 T HA 0.725 5.074 4.350 -0.002 0.000 0.288 18 T C -1.422 173.227 174.700 -0.085 0.000 1.021 18 T CA -0.484 61.589 62.100 -0.044 0.000 1.000 18 T CB 1.356 70.206 68.868 -0.030 0.000 1.034 18 T HN 1.149 nan 8.240 nan 0.000 0.467 19 L N 4.854 126.029 121.223 -0.081 0.000 2.349 19 L HA 0.771 5.110 4.340 -0.002 0.000 0.278 19 L C -0.111 176.715 176.870 -0.073 0.000 0.996 19 L CA -0.094 54.688 54.840 -0.098 0.000 0.825 19 L CB 1.714 43.707 42.059 -0.110 0.000 1.243 19 L HN 0.846 nan 8.230 nan 0.000 0.412 20 T N 1.505 116.027 114.554 -0.053 0.000 2.885 20 T HA 0.953 5.302 4.350 -0.002 0.000 0.285 20 T C 0.031 174.745 174.700 0.023 0.000 1.019 20 T CA -0.189 61.923 62.100 0.020 0.000 1.010 20 T CB 1.723 70.700 68.868 0.182 0.000 1.022 20 T HN 0.842 nan 8.240 nan 0.000 0.466 21 G N -0.197 108.616 108.800 0.022 0.000 3.140 21 G HA2 0.620 4.579 3.960 -0.002 0.000 0.271 21 G HA3 0.620 4.579 3.960 -0.002 0.000 0.271 21 G C 1.006 175.927 174.900 0.036 0.000 1.370 21 G CA -0.473 44.642 45.100 0.026 0.000 1.014 21 G HN 1.008 nan 8.290 nan 0.000 0.541 22 A N -0.815 122.027 122.820 0.037 0.000 1.986 22 A HA 0.035 4.354 4.320 -0.002 0.000 0.220 22 A C 2.499 180.088 177.584 0.008 0.000 1.171 22 A CA 2.572 54.628 52.037 0.031 0.000 0.640 22 A CB -1.043 17.974 19.000 0.028 0.000 0.811 22 A HN 1.335 nan 8.150 nan 0.000 0.451 23 G N -0.542 108.254 108.800 -0.006 0.000 2.479 23 G HA2 -0.170 3.790 3.960 -0.002 0.000 0.220 23 G HA3 -0.170 3.790 3.960 -0.002 0.000 0.220 23 G C 1.430 176.303 174.900 -0.044 0.000 1.115 23 G CA 0.991 46.077 45.100 -0.025 0.000 0.757 23 G HN 0.586 nan 8.290 nan 0.000 0.560 24 I N -0.350 120.187 120.570 -0.055 0.000 3.226 24 I HA 0.073 4.242 4.170 -0.002 0.000 0.277 24 I C 1.961 177.994 176.117 -0.141 0.000 1.243 24 I CA 0.576 61.787 61.300 -0.149 0.000 1.459 24 I CB 0.385 38.266 38.000 -0.198 0.000 1.093 24 I HN 0.066 nan 8.210 nan 0.000 0.453 25 S N -0.581 115.126 115.700 0.011 0.000 2.505 25 S HA -0.021 4.448 4.470 -0.002 0.000 0.216 25 S C 1.757 176.392 174.600 0.058 0.000 1.018 25 S CA 0.821 59.091 58.200 0.116 0.000 0.911 25 S CB 0.167 63.443 63.200 0.128 0.000 0.818 25 S HN 0.588 nan 8.310 nan 0.000 0.497 26 T N 1.314 115.876 114.554 0.012 0.000 2.803 26 T HA -0.031 4.318 4.350 -0.002 0.000 0.269 26 T C -1.013 173.687 174.700 0.000 0.000 1.052 26 T CA 1.089 63.183 62.100 -0.010 0.000 1.136 26 T CB -1.802 67.047 68.868 -0.032 0.000 0.864 26 T HN 0.258 nan 8.240 nan 0.000 0.467 27 P HA 0.125 nan 4.420 nan 0.000 0.226 27 P C 1.248 178.565 177.300 0.028 0.000 1.153 27 P CA 0.694 63.800 63.100 0.010 0.000 0.777 27 P CB -0.099 31.602 31.700 0.002 0.000 0.794 28 S N -1.621 114.110 115.700 0.052 0.000 2.631 28 S HA 0.299 4.768 4.470 -0.002 0.000 0.217 28 S C 1.528 176.146 174.600 0.030 0.000 0.958 28 S CA 0.643 58.874 58.200 0.053 0.000 0.920 28 S CB -0.553 62.695 63.200 0.079 0.000 0.776 28 S HN 0.314 nan 8.310 nan 0.000 0.517 29 G N 1.474 110.286 108.800 0.020 0.000 2.176 29 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.232 29 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.232 29 G C 0.024 174.930 174.900 0.011 0.000 0.986 29 G CA -0.444 44.663 45.100 0.012 0.000 0.643 29 G HN 0.504 nan 8.290 nan 0.000 0.522 30 I N 3.610 124.189 120.570 0.015 0.000 2.291 30 I HA 0.276 4.445 4.170 -0.002 0.000 0.290 30 I C -1.587 174.490 176.117 -0.066 0.000 1.050 30 I CA -2.166 59.147 61.300 0.021 0.000 1.245 30 I CB 1.279 39.319 38.000 0.067 0.000 1.405 30 I HN -0.048 nan 8.210 nan 0.000 0.478 31 P HA 0.034 nan 4.420 nan 0.000 0.271 31 P C -0.835 176.095 177.300 -0.617 0.000 1.218 31 P CA -0.235 62.649 63.100 -0.359 0.000 0.780 31 P CB 1.120 32.587 31.700 -0.388 0.000 0.901 32 D N 1.798 121.965 120.400 -0.389 0.000 2.312 32 D HA 0.253 4.892 4.640 -0.002 0.000 0.252 32 D C -0.454 175.649 176.300 -0.328 0.000 1.150 32 D CA -0.139 53.705 54.000 -0.260 0.000 0.870 32 D CB -0.089 40.659 40.800 -0.086 0.000 1.153 32 D HN 0.083 nan 8.370 nan 0.000 0.457 47 V N -2.914 116.518 119.914 -0.803 0.000 2.660 47 V HA -0.062 4.058 4.120 -0.002 0.000 0.257 47 V C 1.001 177.000 176.094 -0.159 0.000 1.088 47 V CA 1.395 63.287 62.300 -0.681 0.000 1.106 47 V CB -1.179 29.911 31.823 -1.221 0.000 0.686 47 V HN 0.551 nan 8.190 nan 0.000 0.481 48 F N 0.303 120.316 119.950 0.104 0.000 2.660 48 F HA 0.404 4.930 4.527 -0.000 0.000 0.302 48 F C 0.617 176.743 175.800 0.543 0.000 1.103 48 F CA -1.066 57.122 58.000 0.314 0.000 1.340 48 F CB -0.202 38.928 39.000 0.218 0.000 1.048 48 F HN 0.171 nan 8.300 nan 0.000 0.551 49 D N 0.259 120.979 120.400 0.534 0.000 2.264 49 D HA 0.076 4.715 4.640 -0.002 0.000 0.250 49 D C 1.525 178.031 176.300 0.344 0.000 1.113 49 D CA -0.063 54.198 54.000 0.434 0.000 0.871 49 D CB 1.526 42.483 40.800 0.262 0.000 1.167 49 D HN -0.008 nan 8.370 nan 0.000 0.447 50 I N 2.585 123.290 120.570 0.224 0.000 2.286 50 I HA -0.256 3.914 4.170 -0.002 0.000 0.248 50 I C 1.722 177.805 176.117 -0.057 0.000 1.115 50 I CA 1.561 62.797 61.300 -0.106 0.000 1.392 50 I CB -0.136 37.880 38.000 0.026 0.000 1.065 50 I HN 0.397 nan 8.210 nan 0.000 0.418 51 D N -0.402 120.067 120.400 0.116 0.000 2.144 51 D HA -0.299 4.340 4.640 -0.002 0.000 0.200 51 D C 2.188 178.534 176.300 0.077 0.000 0.978 51 D CA 1.296 55.371 54.000 0.126 0.000 0.833 51 D CB -1.200 39.675 40.800 0.126 0.000 0.961 51 D HN 0.426 nan 8.370 nan 0.000 0.470 52 F N 0.681 120.634 119.950 0.005 0.000 2.134 52 F HA -0.072 4.454 4.527 -0.002 0.000 0.299 52 F C 2.106 177.869 175.800 -0.062 0.000 1.097 52 F CA 0.882 58.901 58.000 0.031 0.000 1.264 52 F CB -0.459 38.595 39.000 0.090 0.000 1.001 52 F HN -0.092 nan 8.300 nan 0.000 0.479 53 F N -0.067 119.687 119.950 -0.327 0.000 2.095 53 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 53 F C 1.936 177.377 175.800 -0.599 0.000 1.104 53 F CA 1.837 59.431 58.000 -0.676 0.000 1.232 53 F CB -1.028 37.106 39.000 -1.443 0.000 0.987 53 F HN 0.002 nan 8.300 nan 0.000 0.475 54 Y N -0.051 119.976 120.300 -0.456 0.000 2.314 54 Y HA -0.103 4.447 4.550 -0.001 0.000 0.293 54 Y C 2.798 178.416 175.900 -0.471 0.000 1.129 54 Y CA 1.303 59.132 58.100 -0.452 0.000 1.201 54 Y CB -1.182 37.149 38.460 -0.215 0.000 0.999 54 Y HN 0.033 nan 8.280 nan 0.000 0.541 55 S N -1.614 113.863 115.700 -0.373 0.000 2.395 55 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 55 S C 0.326 174.355 174.600 -0.951 0.000 1.027 55 S CA 0.922 58.744 58.200 -0.630 0.000 0.965 55 S CB -0.121 62.659 63.200 -0.700 0.000 0.812 55 S HN 0.446 nan 8.310 nan 0.000 0.482 56 H N 0.057 118.800 119.070 -0.545 0.000 2.511 56 H HA 0.245 4.800 4.556 -0.002 0.000 0.228 56 H C -2.186 172.814 175.328 -0.547 0.000 1.424 56 H CA -1.654 54.059 56.048 -0.558 0.000 1.321 56 H CB 0.460 29.768 29.762 -0.758 0.000 1.720 56 H HN 0.265 nan 8.280 nan 0.000 0.512 57 P HA -0.201 nan 4.420 nan 0.000 0.216 57 P C 1.525 178.873 177.300 0.080 0.000 1.150 57 P CA 1.276 64.128 63.100 -0.414 0.000 0.837 57 P CB 0.508 31.910 31.700 -0.496 0.000 0.786 58 E N 0.781 121.023 120.200 0.070 0.000 2.153 58 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 58 E C 1.610 178.310 176.600 0.166 0.000 0.988 58 E CA 1.265 57.759 56.400 0.156 0.000 0.811 58 E CB -0.872 28.872 29.700 0.074 0.000 0.746 58 E HN 0.230 nan 8.360 nan 0.000 0.466 59 E N 0.301 120.562 120.200 0.103 0.000 2.107 59 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 59 E C 1.877 178.636 176.600 0.265 0.000 0.982 59 E CA 0.598 57.092 56.400 0.157 0.000 0.809 59 E CB -0.559 29.224 29.700 0.138 0.000 0.756 59 E HN 0.362 nan 8.360 nan 0.000 0.459 60 F N 0.713 120.743 119.950 0.133 0.000 2.102 60 F HA -0.244 4.281 4.527 -0.002 0.000 0.298 60 F C 1.971 177.816 175.800 0.076 0.000 1.105 60 F CA 1.345 59.456 58.000 0.186 0.000 1.239 60 F CB -0.397 38.690 39.000 0.146 0.000 0.991 60 F HN -0.053 nan 8.300 nan 0.000 0.474 61 Y N 0.302 120.680 120.300 0.130 0.000 2.373 61 Y HA -0.062 4.487 4.550 -0.002 0.000 0.293 61 Y C 2.685 178.528 175.900 -0.096 0.000 1.129 61 Y CA 1.464 59.551 58.100 -0.020 0.000 1.226 61 Y CB -0.724 37.852 38.460 0.194 0.000 1.000 61 Y HN 0.064 nan 8.280 nan 0.000 0.549 62 R N -0.372 120.198 120.500 0.118 0.000 2.075 62 R HA -0.188 4.151 4.340 -0.002 0.000 0.232 62 R C 2.171 178.461 176.300 -0.017 0.000 1.126 62 R CA 1.587 57.730 56.100 0.073 0.000 0.963 62 R CB -0.614 29.746 30.300 0.099 0.000 0.858 62 R HN 0.343 nan 8.270 nan 0.000 0.435 63 F N 1.124 120.958 119.950 -0.194 0.000 2.146 63 F HA -0.012 4.513 4.527 -0.002 0.000 0.298 63 F C 1.983 177.520 175.800 -0.438 0.000 1.096 63 F CA 1.246 59.075 58.000 -0.284 0.000 1.275 63 F CB -0.651 38.140 39.000 -0.348 0.000 1.008 63 F HN 0.076 nan 8.300 nan 0.000 0.480 64 A N 0.944 123.153 122.820 -1.020 0.000 1.948 64 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 64 A C 2.260 179.172 177.584 -1.121 0.000 1.177 64 A CA 2.086 53.312 52.037 -1.351 0.000 0.636 64 A CB -0.849 17.332 19.000 -1.365 0.000 0.815 64 A HN 0.533 nan 8.150 nan 0.000 0.449 65 K N -0.970 119.100 120.400 -0.549 0.000 2.160 65 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 65 K C 1.468 177.998 176.600 -0.117 0.000 1.047 65 K CA 1.466 57.709 56.287 -0.074 0.000 0.930 65 K CB -0.029 32.507 32.500 0.061 0.000 0.720 65 K HN 0.416 nan 8.250 nan 0.000 0.450 66 E N -1.472 118.569 120.200 -0.265 0.000 2.465 66 E HA 0.057 4.406 4.350 -0.002 0.000 0.209 66 E C 1.571 178.030 176.600 -0.234 0.000 0.951 66 E CA 0.350 56.649 56.400 -0.168 0.000 0.997 66 E CB 1.271 30.927 29.700 -0.075 0.000 1.025 66 E HN 0.373 nan 8.360 nan 0.000 0.500 67 G N -0.183 108.244 108.800 -0.621 0.000 2.944 67 G HA2 0.194 4.153 3.960 -0.002 0.000 0.220 67 G HA3 0.194 4.153 3.960 -0.002 0.000 0.220 67 G C 1.382 175.997 174.900 -0.474 0.000 1.100 67 G CA -0.073 44.706 45.100 -0.535 0.000 0.780 67 G HN 0.056 nan 8.290 nan 0.000 0.539 68 I N -1.011 119.171 120.570 -0.646 0.000 3.650 68 I HA 0.233 4.402 4.170 -0.002 0.000 0.261 68 I C 1.785 177.839 176.117 -0.104 0.000 1.154 68 I CA -0.078 60.993 61.300 -0.381 0.000 1.418 68 I CB 0.020 37.671 38.000 -0.581 0.000 1.539 68 I HN -0.095 nan 8.210 nan 0.000 0.449 69 F N 1.844 121.752 119.950 -0.070 0.000 2.161 69 F HA -0.071 4.455 4.527 -0.002 0.000 0.300 69 F C -0.468 175.331 175.800 -0.002 0.000 1.089 69 F CA 1.003 58.998 58.000 -0.008 0.000 1.282 69 F CB -2.582 36.407 39.000 -0.019 0.000 1.010 69 F HN 0.071 nan 8.300 nan 0.000 0.485 70 P HA -0.157 nan 4.420 nan 0.000 0.222 70 P C 1.775 179.128 177.300 0.088 0.000 1.147 70 P CA 1.384 64.540 63.100 0.095 0.000 0.790 70 P CB -0.266 31.467 31.700 0.054 0.000 0.780 71 M N -1.623 118.037 119.600 0.101 0.000 2.279 71 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 71 M C 1.730 178.079 176.300 0.081 0.000 1.062 71 M CA 1.459 56.817 55.300 0.095 0.000 1.099 71 M CB -0.759 31.911 32.600 0.116 0.000 1.394 71 M HN -0.023 nan 8.290 nan 0.000 0.426 72 L N -0.251 121.034 121.223 0.103 0.000 2.191 72 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 72 L C 2.461 179.360 176.870 0.047 0.000 1.103 72 L CA 0.805 55.694 54.840 0.081 0.000 0.769 72 L CB -0.700 41.416 42.059 0.095 0.000 0.908 72 L HN 0.375 nan 8.230 nan 0.000 0.438 73 Q N 0.281 120.109 119.800 0.047 0.000 2.311 73 Q HA 0.139 4.478 4.340 -0.002 0.000 0.203 73 Q C 1.068 177.079 176.000 0.017 0.000 0.954 73 Q CA 0.538 56.358 55.803 0.029 0.000 0.885 73 Q CB -0.278 28.479 28.738 0.032 0.000 0.963 73 Q HN 0.419 nan 8.270 nan 0.000 0.471 74 A N 2.066 124.896 122.820 0.018 0.000 2.540 74 A HA 0.099 4.419 4.320 -0.002 0.000 0.239 74 A C -0.033 177.535 177.584 -0.026 0.000 1.061 74 A CA 0.281 52.319 52.037 0.001 0.000 0.758 74 A CB 0.140 19.141 19.000 0.001 0.000 0.991 74 A HN 0.075 nan 8.150 nan 0.000 0.502 75 K N 3.246 123.630 120.400 -0.026 0.000 2.164 75 K HA 0.477 4.796 4.320 -0.002 0.000 0.258 75 K C -2.651 173.911 176.600 -0.064 0.000 0.951 75 K CA -1.917 54.347 56.287 -0.038 0.000 0.844 75 K CB 1.502 33.996 32.500 -0.010 0.000 1.099 75 K HN 0.523 nan 8.250 nan 0.000 0.435 76 P HA -0.034 nan 4.420 nan 0.000 0.269 76 P C -1.263 176.093 177.300 0.093 0.000 1.209 76 P CA -0.190 62.831 63.100 -0.132 0.000 0.776 76 P CB 0.508 32.129 31.700 -0.132 0.000 0.876 77 N N 1.604 120.503 118.700 0.332 0.000 2.671 77 N HA 0.173 4.912 4.740 -0.002 0.000 0.303 77 N C 0.949 176.530 175.510 0.118 0.000 1.277 77 N CA -0.849 52.302 53.050 0.169 0.000 0.933 77 N CB -0.467 38.094 38.487 0.123 0.000 1.190 77 N HN 0.102 nan 8.380 nan 0.000 0.600 78 L N -0.623 120.629 121.223 0.048 0.000 2.081 78 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 78 L C 2.104 178.981 176.870 0.011 0.000 1.080 78 L CA 2.220 57.074 54.840 0.023 0.000 0.754 78 L CB -1.174 40.884 42.059 -0.002 0.000 0.893 78 L HN 0.803 nan 8.230 nan 0.000 0.433 79 A N -1.574 121.228 122.820 -0.031 0.000 1.873 79 A HA -0.229 4.090 4.320 -0.002 0.000 0.215 79 A C 2.069 179.626 177.584 -0.043 0.000 1.186 79 A CA 1.723 53.721 52.037 -0.065 0.000 0.616 79 A CB -0.944 17.969 19.000 -0.145 0.000 0.823 79 A HN 0.642 nan 8.150 nan 0.000 0.442 80 H N -0.893 118.194 119.070 0.028 0.000 2.321 80 H HA -0.082 4.473 4.556 -0.000 0.000 0.300 80 H C 2.058 177.431 175.328 0.075 0.000 1.087 80 H CA 1.654 57.730 56.048 0.045 0.000 1.319 80 H CB -0.169 29.556 29.762 -0.062 0.000 1.379 80 H HN 0.246 nan 8.280 nan 0.000 0.501 81 V N 0.671 120.686 119.914 0.168 0.000 2.343 81 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 81 V C 2.380 178.521 176.094 0.079 0.000 1.051 81 V CA 1.487 63.850 62.300 0.104 0.000 1.036 81 V CB -0.581 31.284 31.823 0.069 0.000 0.654 81 V HN 0.280 nan 8.190 nan 0.000 0.451 82 L N -0.143 121.118 121.223 0.063 0.000 2.042 82 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 82 L C 2.200 179.112 176.870 0.070 0.000 1.076 82 L CA 1.929 56.797 54.840 0.048 0.000 0.749 82 L CB -0.613 41.462 42.059 0.025 0.000 0.893 82 L HN 0.212 nan 8.230 nan 0.000 0.432 83 L N -0.666 120.615 121.223 0.098 0.000 2.083 83 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 83 L C 2.668 179.586 176.870 0.081 0.000 1.083 83 L CA 1.212 56.112 54.840 0.099 0.000 0.752 83 L CB -0.973 41.165 42.059 0.132 0.000 0.899 83 L HN 0.422 nan 8.230 nan 0.000 0.433 84 A N 0.062 122.940 122.820 0.096 0.000 1.898 84 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 84 A C 2.332 179.944 177.584 0.047 0.000 1.181 84 A CA 1.531 53.611 52.037 0.071 0.000 0.620 84 A CB -0.293 18.754 19.000 0.077 0.000 0.819 84 A HN 0.302 nan 8.150 nan 0.000 0.442 85 K N -0.341 120.087 120.400 0.046 0.000 2.057 85 K HA -0.021 4.298 4.320 -0.002 0.000 0.207 85 K C 1.846 178.462 176.600 0.027 0.000 1.049 85 K CA 1.332 57.638 56.287 0.031 0.000 0.931 85 K CB -0.372 32.144 32.500 0.026 0.000 0.714 85 K HN 0.463 nan 8.250 nan 0.000 0.440 86 L N 0.858 122.102 121.223 0.035 0.000 2.083 86 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 86 L C 2.637 179.519 176.870 0.021 0.000 1.083 86 L CA 1.236 56.095 54.840 0.031 0.000 0.752 86 L CB -0.427 41.663 42.059 0.052 0.000 0.899 86 L HN 0.320 nan 8.230 nan 0.000 0.433 87 E N 0.676 120.889 120.200 0.023 0.000 2.051 87 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 87 E C 1.955 178.561 176.600 0.009 0.000 0.991 87 E CA 1.371 57.778 56.400 0.013 0.000 0.799 87 E CB 0.054 29.763 29.700 0.014 0.000 0.748 87 E HN 0.491 nan 8.360 nan 0.000 0.449 88 E N 0.276 120.484 120.200 0.013 0.000 2.118 88 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 88 E C 1.838 178.441 176.600 0.005 0.000 0.992 88 E CA 1.092 57.498 56.400 0.009 0.000 0.804 88 E CB 0.010 29.717 29.700 0.012 0.000 0.741 88 E HN 0.184 nan 8.360 nan 0.000 0.458 89 K N -0.551 119.851 120.400 0.004 0.000 2.487 89 K HA 0.039 4.359 4.320 -0.002 0.000 0.192 89 K C 0.892 177.489 176.600 -0.005 0.000 1.027 89 K CA 0.423 56.710 56.287 -0.001 0.000 1.054 89 K CB 0.487 32.987 32.500 -0.001 0.000 0.824 89 K HN 0.236 nan 8.250 nan 0.000 0.510 90 G N 1.421 110.219 108.800 -0.003 0.000 2.160 90 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.251 90 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.251 90 G C 0.541 175.435 174.900 -0.011 0.000 1.008 90 G CA 0.067 45.163 45.100 -0.007 0.000 0.724 90 G HN 0.305 nan 8.290 nan 0.000 0.514 91 L N -0.380 120.838 121.223 -0.008 0.000 2.529 91 L HA 0.404 4.743 4.340 -0.002 0.000 0.223 91 L C 1.374 178.240 176.870 -0.008 0.000 1.113 91 L CA 0.749 55.580 54.840 -0.015 0.000 0.861 91 L CB -0.026 42.025 42.059 -0.015 0.000 1.012 91 L HN 0.600 nan 8.230 nan 0.000 0.461 92 I N -5.280 115.290 120.570 -0.000 0.000 2.656 92 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 92 I C 0.511 176.623 176.117 -0.008 0.000 1.144 92 I CA -0.659 60.642 61.300 0.001 0.000 1.038 92 I CB 2.185 40.193 38.000 0.014 0.000 1.244 92 I HN -0.264 nan 8.210 nan 0.000 0.420 93 E N 4.619 124.810 120.200 -0.015 0.000 2.122 93 E HA 0.439 4.788 4.350 -0.002 0.000 0.190 93 E C 0.289 176.873 176.600 -0.026 0.000 0.977 93 E CA 1.234 57.623 56.400 -0.019 0.000 0.820 93 E CB 0.411 30.099 29.700 -0.021 0.000 0.770 93 E HN 0.911 nan 8.360 nan 0.000 0.462 94 A N -1.063 121.735 122.820 -0.036 0.000 2.601 94 A HA 0.591 4.910 4.320 -0.002 0.000 0.291 94 A C -1.658 175.876 177.584 -0.082 0.000 1.075 94 A CA -0.541 51.463 52.037 -0.054 0.000 0.671 94 A CB 1.490 20.458 19.000 -0.053 0.000 1.277 94 A HN -0.052 nan 8.150 nan 0.000 0.417 95 V N 1.551 121.391 119.914 -0.123 0.000 2.378 95 V HA 0.439 4.558 4.120 -0.002 0.000 0.288 95 V C -0.532 175.443 176.094 -0.198 0.000 1.016 95 V CA -0.112 62.059 62.300 -0.215 0.000 0.840 95 V CB 1.114 32.702 31.823 -0.393 0.000 0.994 95 V HN 0.626 nan 8.190 nan 0.000 0.431 96 I N 4.127 124.593 120.570 -0.174 0.000 2.321 96 I HA 0.476 4.645 4.170 -0.002 0.000 0.291 96 I C 0.222 176.241 176.117 -0.164 0.000 0.998 96 I CA 0.075 61.285 61.300 -0.150 0.000 1.227 96 I CB 1.858 39.781 38.000 -0.129 0.000 1.368 96 I HN 0.569 nan 8.210 nan 0.000 0.466 97 T N 4.260 118.725 114.554 -0.150 0.000 2.893 97 T HA 0.303 4.652 4.350 -0.002 0.000 0.291 97 T C 0.326 174.912 174.700 -0.190 0.000 1.028 97 T CA -0.402 61.638 62.100 -0.099 0.000 0.995 97 T CB 1.664 70.564 68.868 0.053 0.000 1.051 97 T HN 0.658 nan 8.240 nan 0.000 0.470 98 Q N 1.647 121.341 119.800 -0.177 0.000 2.392 98 Q HA 0.188 4.527 4.340 -0.002 0.000 0.203 98 Q C 0.063 176.042 176.000 -0.034 0.000 0.917 98 Q CA -0.077 55.538 55.803 -0.314 0.000 0.939 98 Q CB 0.292 28.973 28.738 -0.096 0.000 1.063 98 Q HN 0.465 nan 8.270 nan 0.000 0.516 99 N N 1.406 120.113 118.700 0.012 0.000 2.530 99 N HA 0.109 4.849 4.740 -0.002 0.000 0.277 99 N C 0.713 176.243 175.510 0.034 0.000 1.168 99 N CA 0.075 53.155 53.050 0.050 0.000 0.979 99 N CB 0.990 39.529 38.487 0.087 0.000 1.141 99 N HN 0.214 nan 8.380 nan 0.000 0.459 100 I N -2.270 118.314 120.570 0.023 0.000 4.018 100 I HA 0.187 4.356 4.170 -0.002 0.000 0.337 100 I C 0.406 176.547 176.117 0.039 0.000 1.327 100 I CA -0.168 61.141 61.300 0.015 0.000 1.100 100 I CB -0.019 37.967 38.000 -0.025 0.000 1.025 100 I HN 0.200 nan 8.210 nan 0.000 0.396 101 D N 0.896 121.321 120.400 0.042 0.000 2.371 101 D HA -0.142 4.497 4.640 -0.002 0.000 0.221 101 D C 1.135 177.433 176.300 -0.003 0.000 0.986 101 D CA 0.077 54.096 54.000 0.030 0.000 0.899 101 D CB -0.139 40.671 40.800 0.017 0.000 0.902 101 D HN 0.179 nan 8.370 nan 0.000 0.530 102 R N -0.878 119.624 120.500 0.004 0.000 3.953 102 R HA -0.184 4.155 4.340 -0.002 0.000 0.340 102 R C 1.014 177.269 176.300 -0.074 0.000 1.195 102 R CA 0.656 56.756 56.100 -0.000 0.000 0.929 102 R CB -2.214 28.098 30.300 0.020 0.000 1.402 102 R HN 0.396 nan 8.270 nan 0.000 0.540 103 L N -0.573 120.528 121.223 -0.203 0.000 2.201 103 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 103 L C 2.383 179.000 176.870 -0.421 0.000 1.105 103 L CA 1.174 55.738 54.840 -0.461 0.000 0.775 103 L CB -0.430 41.066 42.059 -0.938 0.000 0.913 103 L HN 0.287 nan 8.230 nan 0.000 0.440 104 H N 0.027 119.045 119.070 -0.086 0.000 2.353 104 H HA -0.162 4.390 4.556 -0.006 0.000 0.300 104 H C 2.301 177.631 175.328 0.002 0.000 1.090 104 H CA 1.496 57.565 56.048 0.036 0.000 1.327 104 H CB -0.010 29.796 29.762 0.074 0.000 1.383 104 H HN 0.372 nan 8.280 nan 0.000 0.508 105 Q N 0.460 120.322 119.800 0.103 0.000 2.119 105 Q HA -0.035 4.304 4.340 -0.002 0.000 0.201 105 Q C 2.374 178.387 176.000 0.021 0.000 0.972 105 Q CA 0.860 56.698 55.803 0.057 0.000 0.847 105 Q CB -0.029 28.735 28.738 0.043 0.000 0.903 105 Q HN 0.325 nan 8.270 nan 0.000 0.433 106 R N -0.160 120.328 120.500 -0.019 0.000 2.189 106 R HA 0.032 4.371 4.340 -0.002 0.000 0.223 106 R C 1.770 178.057 176.300 -0.022 0.000 1.092 106 R CA 0.984 57.064 56.100 -0.033 0.000 0.989 106 R CB -0.150 30.108 30.300 -0.071 0.000 0.876 106 R HN 0.180 nan 8.270 nan 0.000 0.457 107 A N -0.123 122.691 122.820 -0.010 0.000 2.208 107 A HA 0.230 4.549 4.320 -0.002 0.000 0.209 107 A C 1.459 179.074 177.584 0.053 0.000 1.161 107 A CA 0.853 52.911 52.037 0.035 0.000 0.782 107 A CB 0.144 19.205 19.000 0.101 0.000 0.816 107 A HN 0.422 nan 8.150 nan 0.000 0.477 108 G N -1.392 107.436 108.800 0.047 0.000 2.184 108 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.206 108 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.206 108 G C 0.291 175.220 174.900 0.050 0.000 0.995 108 G CA 0.152 45.277 45.100 0.042 0.000 0.651 108 G HN 0.547 nan 8.290 nan 0.000 0.511 109 S N 0.435 116.179 115.700 0.073 0.000 2.533 109 S HA 0.333 4.802 4.470 -0.002 0.000 0.282 109 S C 1.394 176.018 174.600 0.039 0.000 1.304 109 S CA 0.400 58.639 58.200 0.064 0.000 1.063 109 S CB 1.410 64.666 63.200 0.093 0.000 0.881 109 S HN 0.476 nan 8.310 nan 0.000 0.493 110 K N 1.681 122.094 120.400 0.021 0.000 2.202 110 K HA 0.083 4.402 4.320 -0.002 0.000 0.201 110 K C 0.401 177.003 176.600 0.003 0.000 1.051 110 K CA 0.514 56.808 56.287 0.012 0.000 0.977 110 K CB 0.116 32.621 32.500 0.008 0.000 0.792 110 K HN 0.174 nan 8.250 nan 0.000 0.469 111 K N 1.911 122.307 120.400 -0.007 0.000 2.354 111 K HA 0.211 4.530 4.320 -0.002 0.000 0.257 111 K C -1.606 174.971 176.600 -0.039 0.000 1.062 111 K CA -0.282 55.993 56.287 -0.021 0.000 0.971 111 K CB 1.037 33.522 32.500 -0.024 0.000 1.305 111 K HN -0.228 nan 8.250 nan 0.000 0.449 112 V N 6.117 126.011 119.914 -0.034 0.000 2.483 112 V HA 0.468 4.587 4.120 -0.002 0.000 0.297 112 V C -0.297 175.768 176.094 -0.048 0.000 1.027 112 V CA -0.796 61.472 62.300 -0.054 0.000 0.855 112 V CB 1.610 33.427 31.823 -0.010 0.000 0.995 112 V HN 0.602 nan 8.190 nan 0.000 0.424 113 I N 4.082 124.608 120.570 -0.073 0.000 2.307 113 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 113 I C 0.273 176.341 176.117 -0.081 0.000 1.021 113 I CA -0.244 61.016 61.300 -0.068 0.000 1.224 113 I CB 1.203 39.157 38.000 -0.076 0.000 1.376 113 I HN 0.640 nan 8.210 nan 0.000 0.470 114 E N 6.855 127.019 120.200 -0.061 0.000 1.963 114 E HA 0.184 4.533 4.350 -0.002 0.000 0.274 114 E C 0.764 177.304 176.600 -0.101 0.000 1.061 114 E CA -0.223 56.135 56.400 -0.070 0.000 0.847 114 E CB 1.044 30.728 29.700 -0.026 0.000 1.083 114 E HN 0.646 nan 8.360 nan 0.000 0.402 115 L N 1.433 122.535 121.223 -0.203 0.000 2.191 115 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 115 L C 1.203 178.004 176.870 -0.115 0.000 1.103 115 L CA 1.273 55.969 54.840 -0.239 0.000 0.769 115 L CB -0.288 41.493 42.059 -0.462 0.000 0.908 115 L HN 0.606 nan 8.230 nan 0.000 0.438 116 H N -1.223 117.785 119.070 -0.103 0.000 2.512 116 H HA 0.348 4.904 4.556 -0.000 0.000 0.276 116 H C 1.088 176.331 175.328 -0.141 0.000 1.126 116 H CA -0.121 55.834 56.048 -0.154 0.000 1.060 116 H CB 0.499 30.125 29.762 -0.226 0.000 1.646 116 H HN 0.339 nan 8.280 nan 0.000 0.571 117 G N 2.002 110.808 108.800 0.010 0.000 2.584 117 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.229 117 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.229 117 G C -0.622 174.272 174.900 -0.010 0.000 1.320 117 G CA -0.242 44.853 45.100 -0.008 0.000 0.891 117 G HN 0.694 nan 8.290 nan 0.000 0.573 118 N N -2.919 115.773 118.700 -0.013 0.000 2.823 118 N HA 0.556 5.295 4.740 -0.002 0.000 0.251 118 N C 0.339 175.854 175.510 0.009 0.000 1.392 118 N CA -0.035 53.021 53.050 0.010 0.000 0.864 118 N CB 1.560 40.068 38.487 0.035 0.000 1.481 118 N HN 1.524 nan 8.380 nan 0.000 0.508 119 V N -3.210 116.742 119.914 0.063 0.000 3.646 119 V HA 0.263 4.382 4.120 -0.002 0.000 0.277 119 V C 0.737 176.982 176.094 0.252 0.000 1.274 119 V CA 0.700 63.079 62.300 0.133 0.000 1.164 119 V CB -0.910 31.018 31.823 0.174 0.000 0.926 119 V HN 0.739 nan 8.190 nan 0.000 0.442 120 E N 0.649 120.965 120.200 0.194 0.000 2.364 120 E HA 0.154 4.503 4.350 -0.002 0.000 0.196 120 E C 0.248 177.032 176.600 0.308 0.000 0.990 120 E CA 0.148 56.695 56.400 0.246 0.000 0.886 120 E CB 0.397 30.190 29.700 0.154 0.000 0.866 120 E HN 0.721 nan 8.360 nan 0.000 0.493 121 E N 0.141 120.472 120.200 0.218 0.000 2.191 121 E HA 0.397 4.746 4.350 -0.002 0.000 0.278 121 E C -1.264 175.452 176.600 0.192 0.000 0.972 121 E CA -0.296 56.251 56.400 0.244 0.000 0.804 121 E CB 1.246 31.042 29.700 0.161 0.000 1.110 121 E HN 0.004 nan 8.360 nan 0.000 0.394 122 Y N 1.016 121.484 120.300 0.281 0.000 2.581 122 Y HA 0.475 5.024 4.550 -0.002 0.000 0.345 122 Y C -0.949 175.195 175.900 0.407 0.000 1.036 122 Y CA -0.948 57.324 58.100 0.286 0.000 1.042 122 Y CB 1.747 40.373 38.460 0.277 0.000 1.289 122 Y HN 0.504 nan 8.280 nan 0.000 0.471 123 Y N -1.390 119.161 120.300 0.418 0.000 2.592 123 Y HA 0.511 5.060 4.550 -0.002 0.000 0.334 123 Y C -1.103 175.011 175.900 0.357 0.000 1.136 123 Y CA -2.131 56.188 58.100 0.365 0.000 1.042 123 Y CB 0.212 38.797 38.460 0.208 0.000 1.325 123 Y HN 0.789 nan 8.280 nan 0.000 0.457 124 C N 4.180 123.783 119.300 0.506 0.000 2.648 124 C HA 0.318 4.777 4.460 -0.002 0.000 0.415 124 C C 2.074 177.281 174.990 0.361 0.000 1.366 124 C CA 0.367 59.594 59.018 0.350 0.000 1.756 124 C CB -0.604 27.341 27.740 0.342 0.000 2.549 124 C HN 1.079 nan 8.230 nan 0.000 0.597 125 V N 4.943 125.003 119.914 0.242 0.000 2.568 125 V HA -0.114 4.006 4.120 -0.002 0.000 0.253 125 V C 2.332 178.572 176.094 0.244 0.000 1.072 125 V CA 2.234 64.702 62.300 0.279 0.000 1.084 125 V CB -1.007 30.970 31.823 0.256 0.000 0.676 125 V HN 0.961 nan 8.190 nan 0.000 0.469 126 R N 1.431 122.044 120.500 0.189 0.000 2.046 126 R HA 0.043 4.382 4.340 -0.002 0.000 0.223 126 R C 2.230 178.610 176.300 0.132 0.000 1.179 126 R CA 2.216 58.395 56.100 0.132 0.000 0.952 126 R CB -1.290 29.069 30.300 0.097 0.000 0.843 126 R HN 0.762 nan 8.270 nan 0.000 0.439 127 C N 0.103 119.488 119.300 0.142 0.000 2.697 127 C HA 0.426 4.885 4.460 -0.002 0.000 0.267 127 C C 0.274 175.342 174.990 0.131 0.000 1.278 127 C CA 0.043 59.130 59.018 0.115 0.000 1.708 127 C CB -0.874 26.925 27.740 0.099 0.000 1.860 127 C HN 0.740 nan 8.230 nan 0.000 0.589 128 E N -0.083 120.245 120.200 0.212 0.000 3.286 128 E HA -0.281 4.068 4.350 -0.002 0.000 0.292 128 E C 0.284 177.003 176.600 0.199 0.000 0.928 128 E CA 1.015 57.553 56.400 0.229 0.000 0.982 128 E CB -1.240 28.488 29.700 0.047 0.000 1.500 128 E HN 0.888 nan 8.360 nan 0.000 0.441 129 K N 2.089 122.605 120.400 0.193 0.000 2.491 129 K HA -0.001 4.318 4.320 -0.002 0.000 0.279 129 K C -0.273 176.378 176.600 0.085 0.000 1.026 129 K CA 0.485 56.821 56.287 0.083 0.000 1.070 129 K CB 0.508 33.048 32.500 0.067 0.000 0.887 129 K HN -0.029 nan 8.250 nan 0.000 0.481 130 K N 3.357 123.733 120.400 -0.040 0.000 2.298 130 K HA 0.139 4.458 4.320 -0.002 0.000 0.280 130 K C -1.022 175.449 176.600 -0.215 0.000 1.032 130 K CA -0.109 56.189 56.287 0.018 0.000 0.958 130 K CB 0.550 33.064 32.500 0.024 0.000 0.978 130 K HN 0.390 nan 8.250 nan 0.000 0.472 131 Y N -0.367 120.058 120.300 0.209 0.000 2.553 131 Y HA 0.185 4.734 4.550 -0.002 0.000 0.347 131 Y C 0.532 176.555 175.900 0.205 0.000 1.019 131 Y CA -0.885 57.315 58.100 0.166 0.000 1.032 131 Y CB 2.113 40.663 38.460 0.150 0.000 1.284 131 Y HN 0.637 nan 8.280 nan 0.000 0.466 132 T N -2.213 112.515 114.554 0.290 0.000 2.927 132 T HA 0.275 4.624 4.350 -0.002 0.000 0.281 132 T C 0.880 175.680 174.700 0.166 0.000 0.998 132 T CA -0.494 61.743 62.100 0.229 0.000 1.019 132 T CB 1.445 70.389 68.868 0.127 0.000 1.061 132 T HN 0.567 nan 8.240 nan 0.000 0.518 133 V N 0.964 121.004 119.914 0.210 0.000 2.407 133 V HA -0.126 3.994 4.120 -0.002 0.000 0.248 133 V C 2.330 178.318 176.094 -0.177 0.000 1.055 133 V CA 2.080 64.421 62.300 0.069 0.000 1.049 133 V CB -0.903 31.098 31.823 0.296 0.000 0.662 133 V HN 0.970 nan 8.190 nan 0.000 0.455 134 E N -0.723 119.421 120.200 -0.094 0.000 2.208 134 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 134 E C 1.836 178.346 176.600 -0.150 0.000 0.988 134 E CA 1.144 57.454 56.400 -0.150 0.000 0.828 134 E CB -0.140 29.515 29.700 -0.075 0.000 0.763 134 E HN 0.641 nan 8.360 nan 0.000 0.478 135 D N 0.511 120.862 120.400 -0.081 0.000 2.117 135 D HA -0.116 4.524 4.640 -0.002 0.000 0.198 135 D C 2.074 178.270 176.300 -0.173 0.000 0.982 135 D CA 0.784 54.758 54.000 -0.043 0.000 0.828 135 D CB -0.071 40.812 40.800 0.137 0.000 0.967 135 D HN 0.015 nan 8.370 nan 0.000 0.464 136 V N 1.231 120.965 119.914 -0.300 0.000 2.358 136 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 136 V C 2.529 178.377 176.094 -0.410 0.000 1.047 136 V CA 0.930 62.967 62.300 -0.438 0.000 1.035 136 V CB -0.282 31.102 31.823 -0.731 0.000 0.658 136 V HN 0.179 nan 8.190 nan 0.000 0.452 137 I N 0.066 120.329 120.570 -0.511 0.000 2.264 137 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 137 I C 2.579 178.521 176.117 -0.293 0.000 1.111 137 I CA 1.625 62.598 61.300 -0.546 0.000 1.382 137 I CB -0.354 37.254 38.000 -0.654 0.000 1.060 137 I HN 0.262 nan 8.210 nan 0.000 0.418 138 K N 1.666 121.928 120.400 -0.231 0.000 2.057 138 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 138 K C 1.956 178.471 176.600 -0.141 0.000 1.049 138 K CA 1.658 57.855 56.287 -0.150 0.000 0.931 138 K CB -0.113 32.321 32.500 -0.109 0.000 0.714 138 K HN 0.137 nan 8.250 nan 0.000 0.440 139 K N 0.004 120.299 120.400 -0.176 0.000 2.148 139 K HA -0.021 4.299 4.320 -0.002 0.000 0.204 139 K C 1.812 178.315 176.600 -0.161 0.000 1.050 139 K CA 1.191 57.375 56.287 -0.172 0.000 0.942 139 K CB -0.109 32.250 32.500 -0.235 0.000 0.724 139 K HN 0.136 nan 8.250 nan 0.000 0.446 140 L N 1.132 122.248 121.223 -0.178 0.000 2.622 140 L HA -0.111 4.228 4.340 -0.002 0.000 0.233 140 L C 1.563 178.391 176.870 -0.070 0.000 1.156 140 L CA 0.760 55.528 54.840 -0.121 0.000 0.866 140 L CB -0.229 41.786 42.059 -0.073 0.000 0.980 140 L HN 0.221 nan 8.230 nan 0.000 0.448 141 E N -0.590 119.561 120.200 -0.080 0.000 2.299 141 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 141 E C 1.699 178.272 176.600 -0.044 0.000 0.998 141 E CA 1.142 57.509 56.400 -0.054 0.000 0.851 141 E CB 0.201 29.865 29.700 -0.059 0.000 0.795 141 E HN 0.462 nan 8.360 nan 0.000 0.492 142 S N -0.966 114.702 115.700 -0.053 0.000 2.666 142 S HA 0.211 4.680 4.470 -0.002 0.000 0.239 142 S C 0.249 174.822 174.600 -0.045 0.000 1.031 142 S CA -0.596 57.578 58.200 -0.043 0.000 1.015 142 S CB 1.069 64.243 63.200 -0.043 0.000 0.981 142 S HN -0.004 nan 8.310 nan 0.000 0.547 143 S N 1.312 116.979 115.700 -0.056 0.000 2.550 143 S HA 0.399 4.868 4.470 -0.002 0.000 0.270 143 S C -0.593 173.976 174.600 -0.053 0.000 1.145 143 S CA -0.291 57.875 58.200 -0.057 0.000 0.852 143 S CB 1.525 64.677 63.200 -0.080 0.000 1.119 143 S HN 0.273 nan 8.310 nan 0.000 0.465 144 D N 1.527 121.910 120.400 -0.030 0.000 2.347 144 D HA 0.031 4.670 4.640 -0.002 0.000 0.213 144 D C 0.712 177.010 176.300 -0.003 0.000 0.985 144 D CA 0.692 54.694 54.000 0.003 0.000 0.879 144 D CB -0.223 40.590 40.800 0.023 0.000 0.919 144 D HN 0.500 nan 8.370 nan 0.000 0.526 145 V N -3.200 116.670 119.914 -0.073 0.000 2.851 145 V HA 0.516 4.635 4.120 -0.002 0.000 0.307 145 V C -3.130 172.830 176.094 -0.224 0.000 1.129 145 V CA -2.191 60.026 62.300 -0.138 0.000 0.932 145 V CB 2.324 34.134 31.823 -0.021 0.000 1.024 145 V HN -0.209 nan 8.190 nan 0.000 0.426 146 P HA 0.441 nan 4.420 nan 0.000 0.282 146 P C -0.910 176.257 177.300 -0.222 0.000 1.274 146 P CA -0.047 62.852 63.100 -0.335 0.000 0.770 146 P CB 1.285 32.707 31.700 -0.464 0.000 0.867 147 L N 3.296 124.401 121.223 -0.197 0.000 2.334 147 L HA 0.426 4.765 4.340 -0.002 0.000 0.273 147 L C 0.973 177.747 176.870 -0.161 0.000 1.013 147 L CA -1.124 53.640 54.840 -0.127 0.000 0.816 147 L CB 1.973 43.989 42.059 -0.071 0.000 1.278 147 L HN 0.424 nan 8.230 nan 0.000 0.431 148 C N 1.637 120.899 119.300 -0.062 0.000 2.662 148 C HA 0.015 4.474 4.460 -0.002 0.000 0.420 148 C C 1.536 176.586 174.990 0.100 0.000 1.314 148 C CA -0.298 58.757 59.018 0.061 0.000 1.963 148 C CB -0.168 27.682 27.740 0.183 0.000 2.686 148 C HN 0.828 nan 8.230 nan 0.000 0.609 149 D N 2.172 122.701 120.400 0.216 0.000 2.355 149 D HA -0.011 4.628 4.640 -0.002 0.000 0.218 149 D C 0.929 177.297 176.300 0.114 0.000 1.004 149 D CA 1.008 55.095 54.000 0.145 0.000 0.880 149 D CB 0.200 41.106 40.800 0.177 0.000 0.911 149 D HN 0.676 nan 8.370 nan 0.000 0.528 150 D N -0.546 119.933 120.400 0.132 0.000 2.369 150 D HA -0.034 4.605 4.640 -0.002 0.000 0.231 150 D C 1.850 178.193 176.300 0.072 0.000 0.967 150 D CA 0.649 54.704 54.000 0.091 0.000 0.905 150 D CB 0.203 41.060 40.800 0.094 0.000 1.044 150 D HN 0.279 nan 8.370 nan 0.000 0.487 151 C N -1.087 118.263 119.300 0.082 0.000 3.385 151 C HA 0.470 4.929 4.460 -0.002 0.000 0.288 151 C C 0.791 175.812 174.990 0.050 0.000 1.429 151 C CA -0.586 58.469 59.018 0.061 0.000 1.778 151 C CB -1.031 26.748 27.740 0.065 0.000 2.503 151 C HN 0.299 nan 8.230 nan 0.000 0.646 152 N N 1.054 119.785 118.700 0.052 0.000 2.753 152 N HA -0.175 4.564 4.740 -0.002 0.000 0.251 152 N C -0.060 175.466 175.510 0.026 0.000 1.097 152 N CA 1.015 54.083 53.050 0.029 0.000 0.786 152 N CB -1.456 37.041 38.487 0.017 0.000 1.137 152 N HN 0.755 nan 8.380 nan 0.000 0.566 153 S N -0.402 115.328 115.700 0.049 0.000 2.645 153 S HA 0.399 4.868 4.470 -0.002 0.000 0.266 153 S C 0.167 174.799 174.600 0.053 0.000 1.258 153 S CA -0.637 57.594 58.200 0.053 0.000 0.990 153 S CB 0.957 64.204 63.200 0.078 0.000 0.967 153 S HN 0.372 nan 8.310 nan 0.000 0.556 154 L N 2.074 123.337 121.223 0.067 0.000 2.455 154 L HA 0.330 4.669 4.340 -0.002 0.000 0.272 154 L C -0.739 176.214 176.870 0.138 0.000 1.174 154 L CA 0.602 55.494 54.840 0.086 0.000 0.869 154 L CB -0.286 41.833 42.059 0.101 0.000 1.130 154 L HN 0.473 nan 8.230 nan 0.000 0.474 155 I N 5.937 126.576 120.570 0.114 0.000 2.365 155 I HA 0.374 4.543 4.170 -0.002 0.000 0.291 155 I C 0.166 176.507 176.117 0.374 0.000 1.004 155 I CA -0.448 60.941 61.300 0.148 0.000 1.311 155 I CB 0.691 38.655 38.000 -0.059 0.000 1.401 155 I HN 0.719 nan 8.210 nan 0.000 0.491 156 R N 7.384 128.019 120.500 0.225 0.000 2.854 156 R HA 0.685 5.024 4.340 -0.002 0.000 0.271 156 R C -2.974 173.235 176.300 -0.150 0.000 0.996 156 R CA -2.037 54.153 56.100 0.151 0.000 0.961 156 R CB 1.318 31.494 30.300 -0.205 0.000 1.182 156 R HN 0.184 nan 8.270 nan 0.000 0.479 157 P HA 0.014 nan 4.420 nan 0.000 0.275 157 P C -0.884 176.144 177.300 -0.452 0.000 1.228 157 P CA -0.386 62.176 63.100 -0.897 0.000 0.786 157 P CB 0.667 31.986 31.700 -0.635 0.000 0.927 158 N N 2.300 120.834 118.700 -0.278 0.000 3.259 158 N HA 0.139 4.878 4.740 -0.002 0.000 0.308 158 N C -0.225 175.265 175.510 -0.035 0.000 1.334 158 N CA -0.402 52.700 53.050 0.086 0.000 1.202 158 N CB -1.312 37.294 38.487 0.200 0.000 1.485 158 N HN 0.359 nan 8.380 nan 0.000 0.549 159 I N -2.402 118.083 120.570 -0.141 0.000 2.646 159 I HA 0.546 4.715 4.170 -0.002 0.000 0.299 159 I C -0.599 175.393 176.117 -0.208 0.000 1.036 159 I CA -1.232 59.938 61.300 -0.216 0.000 1.074 159 I CB 1.857 39.632 38.000 -0.376 0.000 1.258 159 I HN -0.319 nan 8.210 nan 0.000 0.430 160 V N 5.565 125.369 119.914 -0.185 0.000 2.427 160 V HA 0.258 4.377 4.120 -0.002 0.000 0.268 160 V C -0.040 175.870 176.094 -0.307 0.000 1.046 160 V CA 0.146 62.366 62.300 -0.133 0.000 0.970 160 V CB -0.002 31.765 31.823 -0.093 0.000 1.001 160 V HN 0.483 nan 8.190 nan 0.000 0.476 161 F N 3.698 123.517 119.950 -0.218 0.000 2.370 161 F HA 0.490 5.017 4.527 -0.000 0.000 0.324 161 F C 0.508 176.203 175.800 -0.175 0.000 1.116 161 F CA -0.455 57.444 58.000 -0.167 0.000 1.123 161 F CB 0.641 39.566 39.000 -0.127 0.000 1.238 161 F HN 0.301 nan 8.300 nan 0.000 0.536 162 F N 1.113 121.156 119.950 0.155 0.000 2.572 162 F HA 0.331 4.857 4.527 -0.002 0.000 0.370 162 F C 1.233 177.104 175.800 0.119 0.000 1.103 162 F CA 1.177 59.227 58.000 0.082 0.000 1.286 162 F CB 0.076 39.125 39.000 0.081 0.000 1.105 162 F HN 0.659 nan 8.300 nan 0.000 0.583 163 G N 1.543 110.494 108.800 0.252 0.000 2.213 163 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.236 163 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.236 163 G C 0.049 175.034 174.900 0.141 0.000 0.991 163 G CA -0.285 44.926 45.100 0.185 0.000 0.629 163 G HN 0.557 nan 8.290 nan 0.000 0.517 164 E N 0.330 120.604 120.200 0.124 0.000 2.222 164 E HA 0.461 4.810 4.350 -0.002 0.000 0.272 164 E C -0.430 176.215 176.600 0.075 0.000 0.982 164 E CA -0.916 55.548 56.400 0.106 0.000 0.842 164 E CB 0.666 30.437 29.700 0.119 0.000 1.144 164 E HN 0.187 nan 8.360 nan 0.000 0.397 165 N N 1.102 119.847 118.700 0.076 0.000 2.520 165 N HA 0.125 4.864 4.740 -0.002 0.000 0.273 165 N C -0.768 174.776 175.510 0.056 0.000 1.155 165 N CA -0.168 52.920 53.050 0.063 0.000 0.967 165 N CB 0.386 38.908 38.487 0.057 0.000 1.092 165 N HN 0.213 nan 8.380 nan 0.000 0.457 166 L N 3.444 124.699 121.223 0.054 0.000 2.472 166 L HA 0.313 4.652 4.340 -0.002 0.000 0.260 166 L C -1.615 175.277 176.870 0.037 0.000 1.209 166 L CA -1.330 53.543 54.840 0.055 0.000 0.817 166 L CB -0.246 41.854 42.059 0.069 0.000 1.106 166 L HN 0.534 nan 8.230 nan 0.000 0.479 167 P HA 0.006 nan 4.420 nan 0.000 0.267 167 P C -0.163 177.140 177.300 0.006 0.000 1.209 167 P CA -0.034 63.072 63.100 0.011 0.000 0.763 167 P CB 0.690 32.390 31.700 0.001 0.000 0.816 168 Q N 2.119 121.922 119.800 0.006 0.000 2.029 168 Q HA -0.249 4.090 4.340 -0.002 0.000 0.209 168 Q C 1.718 177.716 176.000 -0.004 0.000 0.999 168 Q CA 2.408 58.213 55.803 0.004 0.000 0.857 168 Q CB -0.233 28.507 28.738 0.003 0.000 0.926 168 Q HN 0.643 nan 8.270 nan 0.000 0.415 169 D N 0.322 120.716 120.400 -0.008 0.000 2.103 169 D HA -0.221 4.418 4.640 -0.002 0.000 0.190 169 D C 1.739 178.028 176.300 -0.018 0.000 0.997 169 D CA 1.812 55.805 54.000 -0.013 0.000 0.833 169 D CB -0.745 40.046 40.800 -0.015 0.000 0.961 169 D HN 0.249 nan 8.370 nan 0.000 0.447 170 A N 0.406 123.214 122.820 -0.021 0.000 1.877 170 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 170 A C 2.329 179.892 177.584 -0.035 0.000 1.186 170 A CA 1.901 53.919 52.037 -0.031 0.000 0.620 170 A CB -0.997 17.982 19.000 -0.036 0.000 0.822 170 A HN 0.299 nan 8.150 nan 0.000 0.443 171 L N -0.091 121.117 121.223 -0.025 0.000 2.046 171 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 171 L C 2.448 179.305 176.870 -0.022 0.000 1.077 171 L CA 1.974 56.800 54.840 -0.024 0.000 0.747 171 L CB -0.614 41.443 42.059 -0.003 0.000 0.896 171 L HN 0.358 nan 8.230 nan 0.000 0.432 172 R N -0.641 119.850 120.500 -0.015 0.000 2.092 172 R HA -0.177 4.162 4.340 -0.002 0.000 0.231 172 R C 2.230 178.518 176.300 -0.020 0.000 1.119 172 R CA 1.484 57.575 56.100 -0.014 0.000 0.970 172 R CB -0.337 29.958 30.300 -0.008 0.000 0.864 172 R HN 0.546 nan 8.270 nan 0.000 0.440 173 E N 0.702 120.887 120.200 -0.024 0.000 2.106 173 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 173 E C 1.918 178.496 176.600 -0.036 0.000 0.984 173 E CA 0.990 57.373 56.400 -0.028 0.000 0.806 173 E CB 0.020 29.702 29.700 -0.029 0.000 0.750 173 E HN 0.346 nan 8.360 nan 0.000 0.458 174 A N 1.063 123.857 122.820 -0.045 0.000 1.902 174 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 174 A C 2.150 179.703 177.584 -0.051 0.000 1.181 174 A CA 1.286 53.288 52.037 -0.057 0.000 0.623 174 A CB -0.599 18.357 19.000 -0.073 0.000 0.818 174 A HN 0.330 nan 8.150 nan 0.000 0.443 175 I N -0.401 120.145 120.570 -0.040 0.000 2.226 175 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 175 I C 2.710 178.810 176.117 -0.029 0.000 1.100 175 I CA 1.091 62.371 61.300 -0.034 0.000 1.374 175 I CB -0.649 37.338 38.000 -0.021 0.000 1.057 175 I HN 0.409 nan 8.210 nan 0.000 0.413 176 G N 1.061 109.845 108.800 -0.026 0.000 2.421 176 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 176 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 176 G C 1.715 176.600 174.900 -0.026 0.000 1.171 176 G CA 0.525 45.612 45.100 -0.022 0.000 0.775 176 G HN 0.253 nan 8.290 nan 0.000 0.543 177 L N 0.720 121.924 121.223 -0.031 0.000 2.046 177 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 177 L C 3.216 180.064 176.870 -0.036 0.000 1.077 177 L CA 1.220 56.040 54.840 -0.033 0.000 0.747 177 L CB -0.299 41.736 42.059 -0.040 0.000 0.896 177 L HN 0.189 nan 8.230 nan 0.000 0.432 178 S N -0.410 115.265 115.700 -0.043 0.000 2.382 178 S HA -0.165 4.304 4.470 -0.002 0.000 0.228 178 S C 2.164 176.742 174.600 -0.036 0.000 1.027 178 S CA 1.492 59.664 58.200 -0.047 0.000 0.991 178 S CB -0.222 62.941 63.200 -0.062 0.000 0.823 178 S HN 0.625 nan 8.310 nan 0.000 0.469 179 S N 1.803 117.485 115.700 -0.030 0.000 2.406 179 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 179 S C 1.697 176.287 174.600 -0.018 0.000 1.020 179 S CA 0.382 58.569 58.200 -0.021 0.000 0.965 179 S CB -0.244 62.946 63.200 -0.016 0.000 0.798 179 S HN 0.405 nan 8.310 nan 0.000 0.488 180 R N 1.349 121.837 120.500 -0.019 0.000 2.210 180 R HA 0.364 4.703 4.340 -0.002 0.000 0.203 180 R C 0.894 177.184 176.300 -0.017 0.000 1.010 180 R CA 0.492 56.582 56.100 -0.016 0.000 1.008 180 R CB -0.281 30.009 30.300 -0.016 0.000 0.923 180 R HN 0.487 nan 8.270 nan 0.000 0.469 181 A N 1.218 124.026 122.820 -0.020 0.000 2.477 181 A HA 0.074 4.393 4.320 -0.002 0.000 0.246 181 A C 1.139 178.714 177.584 -0.015 0.000 1.078 181 A CA 0.024 52.049 52.037 -0.019 0.000 0.770 181 A CB 0.435 19.421 19.000 -0.023 0.000 1.011 181 A HN 0.346 nan 8.150 nan 0.000 0.494 182 S N 1.510 117.202 115.700 -0.014 0.000 2.501 182 S HA 0.248 4.717 4.470 -0.002 0.000 0.220 182 S C 0.155 174.750 174.600 -0.008 0.000 0.997 182 S CA 0.420 58.613 58.200 -0.011 0.000 0.919 182 S CB -0.263 62.929 63.200 -0.014 0.000 0.778 182 S HN 0.904 nan 8.310 nan 0.000 0.523 183 L N 1.293 122.511 121.223 -0.008 0.000 2.470 183 L HA 0.750 5.089 4.340 -0.002 0.000 0.268 183 L C -1.341 175.534 176.870 0.007 0.000 0.964 183 L CA -0.834 54.008 54.840 0.003 0.000 0.839 183 L CB 2.177 44.235 42.059 -0.002 0.000 1.276 183 L HN 0.266 nan 8.230 nan 0.000 0.403 184 M N 6.359 125.967 119.600 0.013 0.000 2.227 184 M HA 0.649 5.128 4.480 -0.002 0.000 0.335 184 M C -1.815 174.503 176.300 0.031 0.000 1.053 184 M CA -0.081 55.220 55.300 0.001 0.000 0.973 184 M CB 1.233 33.815 32.600 -0.030 0.000 1.623 184 M HN 0.457 nan 8.290 nan 0.000 0.434 185 I N 5.671 126.263 120.570 0.037 0.000 2.382 185 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 185 I C -0.938 175.168 176.117 -0.019 0.000 1.002 185 I CA -0.994 60.340 61.300 0.057 0.000 1.135 185 I CB 1.637 39.726 38.000 0.149 0.000 1.288 185 I HN 0.393 nan 8.210 nan 0.000 0.448 186 V N 7.767 127.649 119.914 -0.054 0.000 2.432 186 V HA 0.374 4.493 4.120 -0.002 0.000 0.275 186 V C 0.037 176.060 176.094 -0.118 0.000 1.043 186 V CA -0.323 61.929 62.300 -0.080 0.000 0.925 186 V CB 1.467 33.245 31.823 -0.076 0.000 0.985 186 V HN 0.471 nan 8.190 nan 0.000 0.466 187 L N 4.466 125.630 121.223 -0.098 0.000 2.372 187 L HA 0.620 4.959 4.340 -0.002 0.000 0.273 187 L C 0.977 177.801 176.870 -0.077 0.000 0.989 187 L CA -0.314 54.454 54.840 -0.120 0.000 0.841 187 L CB 1.521 43.529 42.059 -0.085 0.000 1.225 187 L HN 0.877 nan 8.230 nan 0.000 0.414 188 G N 1.866 110.614 108.800 -0.086 0.000 2.160 188 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.251 188 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.251 188 G C 0.128 175.013 174.900 -0.026 0.000 1.008 188 G CA 0.597 45.666 45.100 -0.052 0.000 0.724 188 G HN 0.577 nan 8.290 nan 0.000 0.514 189 S N -0.512 115.171 115.700 -0.028 0.000 2.473 189 S HA 0.659 5.128 4.470 -0.002 0.000 0.307 189 S C 1.415 176.018 174.600 0.005 0.000 1.094 189 S CA 0.620 58.814 58.200 -0.009 0.000 1.070 189 S CB 1.422 64.607 63.200 -0.025 0.000 1.019 189 S HN 1.196 nan 8.310 nan 0.000 0.480 190 S N 4.371 120.087 115.700 0.026 0.000 2.603 190 S HA 0.157 4.626 4.470 -0.002 0.000 0.220 190 S C 0.805 175.452 174.600 0.078 0.000 0.967 190 S CA -0.021 58.205 58.200 0.043 0.000 0.920 190 S CB -0.963 62.263 63.200 0.043 0.000 0.773 190 S HN 0.952 nan 8.310 nan 0.000 0.529 191 L N 0.217 121.475 121.223 0.059 0.000 3.597 191 L HA -0.153 4.186 4.340 -0.002 0.000 0.440 191 L C 0.742 177.679 176.870 0.111 0.000 1.277 191 L CA 0.313 55.192 54.840 0.065 0.000 0.852 191 L CB -1.944 40.229 42.059 0.191 0.000 1.708 191 L HN 0.491 nan 8.230 nan 0.000 0.885 192 V N -4.328 115.639 119.914 0.090 0.000 3.432 192 V HA 0.317 4.436 4.120 -0.002 0.000 0.298 192 V C 0.699 176.937 176.094 0.240 0.000 1.464 192 V CA -0.118 62.294 62.300 0.187 0.000 1.046 192 V CB 1.293 33.213 31.823 0.162 0.000 0.887 192 V HN 0.098 nan 8.190 nan 0.000 0.441 193 V N 2.058 122.046 119.914 0.123 0.000 2.370 193 V HA 0.536 4.655 4.120 -0.002 0.000 0.279 193 V C -0.536 175.604 176.094 0.076 0.000 1.029 193 V CA -0.474 61.966 62.300 0.233 0.000 0.870 193 V CB 0.692 32.661 31.823 0.243 0.000 0.984 193 V HN 0.397 nan 8.190 nan 0.000 0.451 194 Y N 6.115 126.516 120.300 0.169 0.000 2.403 194 Y HA 0.448 4.999 4.550 0.001 0.000 0.323 194 Y C -0.859 175.112 175.900 0.118 0.000 1.226 194 Y CA -2.058 56.120 58.100 0.130 0.000 1.235 194 Y CB 0.961 39.494 38.460 0.121 0.000 1.248 194 Y HN 0.436 nan 8.280 nan 0.000 0.489 195 P HA 0.071 nan 4.420 nan 0.000 0.249 195 P C 0.761 178.057 177.300 -0.007 0.000 1.229 195 P CA 0.793 63.997 63.100 0.174 0.000 0.788 195 P CB 0.134 31.918 31.700 0.139 0.000 1.072 196 A N 1.619 124.424 122.820 -0.026 0.000 1.948 196 A HA -0.138 4.182 4.320 -0.002 0.000 0.220 196 A C 2.448 179.889 177.584 -0.237 0.000 1.177 196 A CA 2.061 54.028 52.037 -0.117 0.000 0.636 196 A CB -1.410 17.533 19.000 -0.096 0.000 0.815 196 A HN 0.267 nan 8.150 nan 0.000 0.449 197 A N -0.445 122.145 122.820 -0.384 0.000 2.032 197 A HA -0.198 4.121 4.320 -0.002 0.000 0.221 197 A C 1.815 179.008 177.584 -0.652 0.000 1.165 197 A CA 1.704 53.404 52.037 -0.561 0.000 0.645 197 A CB -0.459 17.968 19.000 -0.955 0.000 0.807 197 A HN 0.683 nan 8.150 nan 0.000 0.453 198 E N -0.517 119.429 120.200 -0.423 0.000 2.478 198 E HA 0.106 4.455 4.350 -0.002 0.000 0.194 198 E C 1.548 177.992 176.600 -0.260 0.000 1.045 198 E CA -0.123 56.102 56.400 -0.291 0.000 0.868 198 E CB -0.091 29.610 29.700 0.001 0.000 0.885 198 E HN 0.647 nan 8.360 nan 0.000 0.505 199 L N 0.886 121.961 121.223 -0.247 0.000 2.046 199 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 199 L C -0.632 176.119 176.870 -0.199 0.000 1.077 199 L CA 1.397 56.129 54.840 -0.180 0.000 0.747 199 L CB -1.406 40.560 42.059 -0.155 0.000 0.896 199 L HN 0.091 nan 8.230 nan 0.000 0.432 200 P HA -0.193 nan 4.420 nan 0.000 0.216 200 P C 1.756 178.932 177.300 -0.206 0.000 1.150 200 P CA 1.054 64.009 63.100 -0.241 0.000 0.837 200 P CB 0.060 31.570 31.700 -0.317 0.000 0.786 201 L N -0.697 120.348 121.223 -0.297 0.000 2.046 201 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 201 L C 2.123 178.957 176.870 -0.060 0.000 1.077 201 L CA 1.749 56.510 54.840 -0.133 0.000 0.747 201 L CB -1.144 40.857 42.059 -0.095 0.000 0.896 201 L HN -0.108 nan 8.230 nan 0.000 0.432 202 I N -1.204 119.319 120.570 -0.078 0.000 2.226 202 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 202 I C 2.207 178.302 176.117 -0.036 0.000 1.100 202 I CA 1.677 62.952 61.300 -0.042 0.000 1.374 202 I CB -0.653 37.319 38.000 -0.047 0.000 1.057 202 I HN 0.281 nan 8.210 nan 0.000 0.413 203 T N 0.517 115.041 114.554 -0.050 0.000 2.708 203 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 203 T C 2.010 176.699 174.700 -0.019 0.000 1.037 203 T CA 1.433 63.513 62.100 -0.035 0.000 1.146 203 T CB -0.308 68.535 68.868 -0.041 0.000 0.865 203 T HN 0.099 nan 8.240 nan 0.000 0.435 204 V N 1.674 121.578 119.914 -0.017 0.000 2.295 204 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 204 V C 2.728 178.827 176.094 0.009 0.000 1.049 204 V CA 1.483 63.785 62.300 0.003 0.000 1.024 204 V CB -0.509 31.324 31.823 0.017 0.000 0.648 204 V HN 0.309 nan 8.190 nan 0.000 0.447 205 R N 0.216 120.722 120.500 0.010 0.000 2.152 205 R HA -0.044 4.295 4.340 -0.002 0.000 0.232 205 R C 2.310 178.615 176.300 0.008 0.000 1.117 205 R CA 1.348 57.457 56.100 0.015 0.000 0.981 205 R CB -0.793 29.519 30.300 0.020 0.000 0.870 205 R HN 0.506 nan 8.270 nan 0.000 0.451 206 S N -0.968 114.733 115.700 0.001 0.000 2.522 206 S HA 0.114 4.583 4.470 -0.002 0.000 0.227 206 S C 1.278 175.877 174.600 -0.000 0.000 0.986 206 S CA 0.848 59.047 58.200 -0.001 0.000 0.929 206 S CB 0.604 63.799 63.200 -0.007 0.000 0.769 206 S HN 0.639 nan 8.310 nan 0.000 0.529 207 G N 0.505 109.306 108.800 0.002 0.000 2.205 207 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.180 207 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.180 207 G C 0.257 175.158 174.900 0.001 0.000 1.004 207 G CA -0.402 44.699 45.100 0.002 0.000 0.670 207 G HN 0.752 nan 8.290 nan 0.000 0.496 208 G N -0.154 108.645 108.800 -0.001 0.000 2.547 208 G HA2 0.589 4.548 3.960 -0.002 0.000 0.291 208 G HA3 0.589 4.548 3.960 -0.002 0.000 0.291 208 G C -0.149 174.754 174.900 0.005 0.000 1.211 208 G CA -0.454 44.645 45.100 -0.001 0.000 0.950 208 G HN 0.346 nan 8.290 nan 0.000 0.504 209 K N -0.962 119.444 120.400 0.009 0.000 2.118 209 K HA 0.545 4.864 4.320 -0.002 0.000 0.254 209 K C -1.228 175.389 176.600 0.028 0.000 0.961 209 K CA -0.668 55.632 56.287 0.021 0.000 0.876 209 K CB 2.073 34.589 32.500 0.026 0.000 1.077 209 K HN 0.228 nan 8.250 nan 0.000 0.440 210 L N 1.848 123.094 121.223 0.038 0.000 2.362 210 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 210 L C -1.499 175.415 176.870 0.072 0.000 0.998 210 L CA -0.615 54.248 54.840 0.040 0.000 0.820 210 L CB 1.937 44.008 42.059 0.020 0.000 1.270 210 L HN 0.328 nan 8.230 nan 0.000 0.415 211 V N 6.521 126.492 119.914 0.094 0.000 2.487 211 V HA 0.531 4.650 4.120 -0.002 0.000 0.298 211 V C -0.165 175.956 176.094 0.044 0.000 1.028 211 V CA -0.397 61.987 62.300 0.140 0.000 0.860 211 V CB 1.756 33.762 31.823 0.304 0.000 0.991 211 V HN 0.629 nan 8.190 nan 0.000 0.427 212 I N 4.962 125.542 120.570 0.016 0.000 2.406 212 I HA 0.507 4.676 4.170 -0.002 0.000 0.290 212 I C -0.804 175.248 176.117 -0.109 0.000 0.999 212 I CA -0.808 60.464 61.300 -0.048 0.000 1.124 212 I CB 2.136 40.128 38.000 -0.014 0.000 1.289 212 I HN 0.256 nan 8.210 nan 0.000 0.441 213 V N 5.577 125.347 119.914 -0.240 0.000 2.350 213 V HA 0.484 4.604 4.120 -0.002 0.000 0.285 213 V C -0.635 175.336 176.094 -0.205 0.000 1.014 213 V CA -0.490 61.590 62.300 -0.366 0.000 0.831 213 V CB 1.306 32.593 31.823 -0.893 0.000 1.000 213 V HN 0.802 nan 8.190 nan 0.000 0.433 214 N N 3.367 121.999 118.700 -0.112 0.000 2.516 214 N HA 0.362 5.101 4.740 -0.002 0.000 0.268 214 N C -1.371 174.118 175.510 -0.036 0.000 1.096 214 N CA -0.657 52.353 53.050 -0.066 0.000 0.954 214 N CB 1.822 40.283 38.487 -0.043 0.000 1.676 214 N HN 0.515 nan 8.380 nan 0.000 0.490 215 L N 3.397 124.604 121.223 -0.026 0.000 2.448 215 L HA 0.701 5.040 4.340 -0.002 0.000 0.278 215 L C 0.324 177.188 176.870 -0.010 0.000 1.201 215 L CA 0.819 55.651 54.840 -0.012 0.000 1.036 215 L CB -0.901 41.151 42.059 -0.011 0.000 1.325 215 L HN 0.713 nan 8.230 nan 0.000 0.441 216 G N 3.337 112.132 108.800 -0.008 0.000 2.348 216 G HA2 0.053 4.012 3.960 -0.002 0.000 0.606 216 G HA3 0.053 4.012 3.960 -0.002 0.000 0.606 216 G C -1.029 173.868 174.900 -0.004 0.000 1.466 216 G CA -0.468 44.629 45.100 -0.006 0.000 0.950 216 G HN 0.777 nan 8.290 nan 0.000 0.657 217 E N -0.656 119.541 120.200 -0.004 0.000 2.392 217 E HA 0.599 4.948 4.350 -0.002 0.000 0.259 217 E C 0.456 177.060 176.600 0.007 0.000 1.108 217 E CA 0.080 56.478 56.400 -0.004 0.000 0.916 217 E CB 1.108 30.802 29.700 -0.010 0.000 0.989 217 E HN 0.998 nan 8.360 nan 0.000 0.432 218 T N -1.696 112.868 114.554 0.017 0.000 2.916 218 T HA 0.360 4.709 4.350 -0.002 0.000 0.292 218 T C -2.275 172.426 174.700 0.002 0.000 1.055 218 T CA -2.259 59.867 62.100 0.044 0.000 1.009 218 T CB 1.660 70.591 68.868 0.105 0.000 1.118 218 T HN 0.198 nan 8.240 nan 0.000 0.497 219 P HA 0.162 nan 4.420 nan 0.000 0.230 219 P C 0.133 177.135 177.300 -0.497 0.000 1.158 219 P CA 0.603 63.524 63.100 -0.299 0.000 0.769 219 P CB -0.162 31.288 31.700 -0.416 0.000 0.807 220 F N -1.682 118.271 119.950 0.004 0.000 2.668 220 F HA 0.156 4.683 4.527 -0.001 0.000 0.301 220 F C 1.404 177.199 175.800 -0.008 0.000 1.106 220 F CA -0.139 57.861 58.000 -0.000 0.000 1.289 220 F CB -0.275 38.719 39.000 -0.009 0.000 1.006 220 F HN -0.205 nan 8.300 nan 0.000 0.535 221 D N 0.854 121.306 120.400 0.087 0.000 2.178 221 D HA -0.190 4.449 4.640 -0.002 0.000 0.201 221 D C 2.000 178.322 176.300 0.038 0.000 0.980 221 D CA 1.590 55.620 54.000 0.049 0.000 0.842 221 D CB -0.260 40.546 40.800 0.010 0.000 0.948 221 D HN 0.418 nan 8.370 nan 0.000 0.472 222 D N 1.136 121.553 120.400 0.028 0.000 2.182 222 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 222 D C 2.033 178.360 176.300 0.044 0.000 0.986 222 D CA 0.693 54.705 54.000 0.021 0.000 0.847 222 D CB -0.512 40.289 40.800 0.002 0.000 0.942 222 D HN 0.444 nan 8.370 nan 0.000 0.467 223 I N -2.612 118.008 120.570 0.083 0.000 3.883 223 I HA 0.388 4.557 4.170 -0.002 0.000 0.326 223 I C 0.818 176.975 176.117 0.068 0.000 1.283 223 I CA -0.621 60.731 61.300 0.085 0.000 1.161 223 I CB 0.144 38.223 38.000 0.131 0.000 1.012 223 I HN -0.124 nan 8.210 nan 0.000 0.421 224 A N 1.188 124.045 122.820 0.061 0.000 2.366 224 A HA 0.407 4.726 4.320 -0.002 0.000 0.272 224 A C 1.168 178.771 177.584 0.031 0.000 1.135 224 A CA -0.124 51.941 52.037 0.045 0.000 0.804 224 A CB 0.360 19.382 19.000 0.037 0.000 1.064 224 A HN 0.319 nan 8.150 nan 0.000 0.499 225 T N 2.185 116.763 114.554 0.040 0.000 2.812 225 T HA 0.087 4.436 4.350 -0.002 0.000 0.264 225 T C 0.474 175.192 174.700 0.029 0.000 1.042 225 T CA 1.182 63.304 62.100 0.038 0.000 1.140 225 T CB -0.310 68.589 68.868 0.052 0.000 0.870 225 T HN 0.479 nan 8.240 nan 0.000 0.445 226 L N 1.082 122.333 121.223 0.046 0.000 2.410 226 L HA 0.618 4.957 4.340 -0.002 0.000 0.270 226 L C -0.843 175.996 176.870 -0.051 0.000 0.983 226 L CA -1.186 53.650 54.840 -0.006 0.000 0.822 226 L CB 2.220 44.369 42.059 0.150 0.000 1.285 226 L HN -0.169 nan 8.230 nan 0.000 0.409 227 K N 2.444 122.721 120.400 -0.204 0.000 2.463 227 K HA 0.444 4.763 4.320 -0.002 0.000 0.255 227 K C -1.819 174.586 176.600 -0.324 0.000 0.942 227 K CA -0.285 55.904 56.287 -0.162 0.000 0.814 227 K CB 0.814 33.257 32.500 -0.096 0.000 1.122 227 K HN 0.280 nan 8.250 nan 0.000 0.425 228 Y N 3.218 123.450 120.300 -0.113 0.000 2.478 228 Y HA 0.316 4.877 4.550 0.019 0.000 0.329 228 Y C 0.271 176.107 175.900 -0.106 0.000 0.967 228 Y CA -0.764 57.275 58.100 -0.102 0.000 1.255 228 Y CB 1.183 39.528 38.460 -0.193 0.000 1.103 228 Y HN 0.539 nan 8.280 nan 0.000 0.497 229 N N 6.853 125.571 118.700 0.031 0.000 2.663 229 N HA 0.238 4.977 4.740 -0.002 0.000 0.250 229 N C -0.953 174.580 175.510 0.038 0.000 1.129 229 N CA 0.192 53.250 53.050 0.013 0.000 0.995 229 N CB -0.029 38.456 38.487 -0.005 0.000 1.324 229 N HN 0.835 nan 8.380 nan 0.000 0.512 230 M N -0.547 119.075 119.600 0.038 0.000 2.732 230 M HA 0.340 4.819 4.480 -0.002 0.000 0.272 230 M C -1.294 175.019 176.300 0.022 0.000 1.203 230 M CA -1.017 54.312 55.300 0.048 0.000 0.841 230 M CB 1.146 33.809 32.600 0.105 0.000 1.685 230 M HN -0.036 nan 8.290 nan 0.000 0.492 231 D N 0.698 121.112 120.400 0.024 0.000 2.488 231 D HA 0.216 4.855 4.640 -0.002 0.000 0.238 231 D C 0.803 177.116 176.300 0.021 0.000 1.138 231 D CA 0.092 54.097 54.000 0.010 0.000 0.873 231 D CB 1.283 42.089 40.800 0.010 0.000 1.183 231 D HN 0.442 nan 8.370 nan 0.000 0.458 232 V N 3.708 123.616 119.914 -0.010 0.000 2.407 232 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 232 V C 2.208 178.325 176.094 0.038 0.000 1.055 232 V CA 1.226 63.524 62.300 -0.004 0.000 1.049 232 V CB -0.305 31.480 31.823 -0.064 0.000 0.662 232 V HN 0.615 nan 8.190 nan 0.000 0.455 233 V N 0.040 119.953 119.914 -0.002 0.000 2.427 233 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 233 V C 2.547 178.640 176.094 -0.002 0.000 1.051 233 V CA 2.143 64.437 62.300 -0.010 0.000 1.048 233 V CB -0.533 31.281 31.823 -0.015 0.000 0.666 233 V HN 0.616 nan 8.190 nan 0.000 0.456 234 E N 0.238 120.446 120.200 0.014 0.000 2.106 234 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 234 E C 1.889 178.484 176.600 -0.007 0.000 0.984 234 E CA 1.484 57.887 56.400 0.006 0.000 0.806 234 E CB -0.449 29.265 29.700 0.023 0.000 0.750 234 E HN 0.540 nan 8.360 nan 0.000 0.458 235 F N 0.669 120.540 119.950 -0.131 0.000 2.102 235 F HA -0.082 4.466 4.527 0.034 0.000 0.298 235 F C 2.051 177.716 175.800 -0.225 0.000 1.105 235 F CA 1.798 59.663 58.000 -0.225 0.000 1.239 235 F CB -0.778 38.044 39.000 -0.295 0.000 0.991 235 F HN 0.105 nan 8.300 nan 0.000 0.474 236 A N 0.775 123.493 122.820 -0.170 0.000 1.908 236 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 236 A C 2.437 179.887 177.584 -0.224 0.000 1.181 236 A CA 1.800 53.705 52.037 -0.219 0.000 0.627 236 A CB -0.949 18.017 19.000 -0.058 0.000 0.818 236 A HN 0.497 nan 8.150 nan 0.000 0.445 237 R N -0.923 119.486 120.500 -0.151 0.000 2.081 237 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 237 R C 2.295 178.503 176.300 -0.154 0.000 1.131 237 R CA 1.291 57.322 56.100 -0.115 0.000 0.960 237 R CB -0.200 30.058 30.300 -0.070 0.000 0.856 237 R HN 0.334 nan 8.270 nan 0.000 0.436 238 R N 0.117 120.487 120.500 -0.217 0.000 2.092 238 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 238 R C 2.265 178.398 176.300 -0.277 0.000 1.119 238 R CA 1.033 56.999 56.100 -0.223 0.000 0.970 238 R CB -0.701 29.457 30.300 -0.236 0.000 0.864 238 R HN 0.181 nan 8.270 nan 0.000 0.440 239 V N 1.504 121.148 119.914 -0.450 0.000 2.295 239 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 239 V C 2.468 178.467 176.094 -0.158 0.000 1.049 239 V CA 1.744 63.834 62.300 -0.350 0.000 1.024 239 V CB -0.412 31.131 31.823 -0.466 0.000 0.648 239 V HN 0.250 nan 8.190 nan 0.000 0.447 240 M N -0.630 118.883 119.600 -0.144 0.000 2.117 240 M HA -0.185 4.294 4.480 -0.002 0.000 0.262 240 M C 2.263 178.525 176.300 -0.063 0.000 1.065 240 M CA 1.888 57.141 55.300 -0.079 0.000 1.114 240 M CB -0.455 32.106 32.600 -0.066 0.000 1.361 240 M HN 0.276 nan 8.290 nan 0.000 0.408 241 E N 0.774 120.929 120.200 -0.075 0.000 2.031 241 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 241 E C 1.882 178.456 176.600 -0.043 0.000 0.994 241 E CA 1.381 57.749 56.400 -0.053 0.000 0.800 241 E CB 0.051 29.718 29.700 -0.056 0.000 0.752 241 E HN 0.307 nan 8.360 nan 0.000 0.447 242 E N -0.998 119.170 120.200 -0.053 0.000 2.285 242 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 242 E C 1.772 178.359 176.600 -0.022 0.000 0.997 242 E CA 0.915 57.296 56.400 -0.031 0.000 0.845 242 E CB 0.006 29.690 29.700 -0.025 0.000 0.782 242 E HN 0.347 nan 8.360 nan 0.000 0.491 243 G N 0.145 108.927 108.800 -0.031 0.000 3.042 243 G HA2 0.152 4.111 3.960 -0.002 0.000 0.212 243 G HA3 0.152 4.111 3.960 -0.002 0.000 0.212 243 G C 1.092 175.980 174.900 -0.020 0.000 1.166 243 G CA 0.251 45.339 45.100 -0.020 0.000 0.767 243 G HN 0.328 nan 8.290 nan 0.000 0.546 244 G N 0.243 109.030 108.800 -0.022 0.000 2.249 244 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.273 244 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.273 244 G C 0.216 175.106 174.900 -0.016 0.000 1.036 244 G CA 0.229 45.318 45.100 -0.018 0.000 0.824 244 G HN 0.506 nan 8.290 nan 0.000 0.504 245 I N 0.988 121.546 120.570 -0.020 0.000 2.325 245 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 245 I C 1.131 177.240 176.117 -0.014 0.000 1.019 245 I CA -0.013 61.278 61.300 -0.015 0.000 1.302 245 I CB 0.964 38.955 38.000 -0.016 0.000 1.401 245 I HN 0.320 nan 8.210 nan 0.000 0.485 246 S N 0.000 115.695 115.700 -0.009 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 246 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 246 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517