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 3p4p_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 E N 0.827 121.011 120.200 -0.026 0.000 2.001 2 E HA 0.523 4.872 4.350 -0.002 0.000 0.279 2 E C -0.257 176.306 176.600 -0.061 0.000 1.045 2 E CA 0.139 56.518 56.400 -0.034 0.000 0.833 2 E CB 1.048 30.731 29.700 -0.029 0.000 1.077 2 E HN 0.580 nan 8.360 nan 0.000 0.397 3 M N 2.420 121.975 119.600 -0.074 0.000 2.318 3 M HA 0.309 4.788 4.480 -0.002 0.000 0.347 3 M C -0.485 175.712 176.300 -0.172 0.000 1.175 3 M CA -0.708 54.517 55.300 -0.125 0.000 1.075 3 M CB 0.912 33.446 32.600 -0.110 0.000 1.614 3 M HN 0.258 nan 8.290 nan 0.000 0.456 4 K N 3.287 123.494 120.400 -0.321 0.000 2.436 4 K HA 0.124 4.443 4.320 -0.002 0.000 0.275 4 K C -0.801 175.613 176.600 -0.310 0.000 0.999 4 K CA 0.314 56.336 56.287 -0.442 0.000 0.980 4 K CB 0.257 32.217 32.500 -0.898 0.000 0.919 4 K HN 0.667 nan 8.250 nan 0.000 0.484 5 N N 2.989 121.726 118.700 0.062 0.000 2.392 5 N HA 0.235 4.974 4.740 -0.002 0.000 0.283 5 N C -1.321 174.476 175.510 0.479 0.000 1.003 5 N CA -0.712 52.497 53.050 0.265 0.000 0.892 5 N CB 1.599 40.164 38.487 0.130 0.000 1.193 5 N HN 0.161 nan 8.380 nan 0.000 0.487 6 L N 1.806 123.239 121.223 0.349 0.000 2.307 6 L HA 0.311 4.650 4.340 -0.002 0.000 0.284 6 L C 0.117 177.011 176.870 0.040 0.000 1.023 6 L CA -0.550 54.286 54.840 -0.008 0.000 0.810 6 L CB 1.051 42.792 42.059 -0.529 0.000 1.231 6 L HN 0.383 nan 8.230 nan 0.000 0.423 7 K N 6.084 126.519 120.400 0.058 0.000 2.315 7 K HA 0.333 4.652 4.320 -0.002 0.000 0.291 7 K C -1.041 175.611 176.600 0.087 0.000 1.074 7 K CA -0.058 56.293 56.287 0.107 0.000 0.936 7 K CB 0.067 32.644 32.500 0.129 0.000 1.049 7 K HN 0.648 nan 8.250 nan 0.000 0.471 8 I N 4.103 124.725 120.570 0.087 0.000 2.339 8 I HA 0.132 4.301 4.170 -0.002 0.000 0.290 8 I C 0.177 176.265 176.117 -0.049 0.000 0.994 8 I CA -0.615 60.691 61.300 0.010 0.000 1.191 8 I CB 1.548 39.541 38.000 -0.012 0.000 1.343 8 I HN 0.610 nan 8.210 nan 0.000 0.458 9 E N 6.660 126.730 120.200 -0.217 0.000 2.194 9 E HA 0.411 4.760 4.350 -0.002 0.000 0.284 9 E C -1.439 174.936 176.600 -0.375 0.000 1.035 9 E CA -0.418 55.595 56.400 -0.644 0.000 0.836 9 E CB 1.274 30.546 29.700 -0.714 0.000 1.070 9 E HN 0.352 nan 8.360 nan 0.000 0.401 10 V N 4.504 124.229 119.914 -0.315 0.000 2.680 10 V HA 0.262 4.381 4.120 -0.002 0.000 0.309 10 V C -0.182 175.818 176.094 -0.157 0.000 1.052 10 V CA -0.972 61.240 62.300 -0.147 0.000 0.908 10 V CB 1.962 33.780 31.823 -0.009 0.000 1.001 10 V HN 0.480 nan 8.190 nan 0.000 0.431 11 V N 5.450 125.301 119.914 -0.104 0.000 2.385 11 V HA 0.420 4.539 4.120 -0.002 0.000 0.269 11 V C 0.271 176.351 176.094 -0.024 0.000 1.043 11 V CA -0.449 61.808 62.300 -0.071 0.000 0.906 11 V CB 0.920 32.723 31.823 -0.033 0.000 0.995 11 V HN 0.752 nan 8.190 nan 0.000 0.467 12 R N 4.615 125.069 120.500 -0.077 0.000 2.338 12 R HA 0.482 4.821 4.340 -0.002 0.000 0.317 12 R C -1.404 174.990 176.300 0.157 0.000 0.968 12 R CA -0.686 55.398 56.100 -0.027 0.000 0.849 12 R CB 2.162 32.353 30.300 -0.181 0.000 1.128 12 R HN 0.695 nan 8.270 nan 0.000 0.448 13 Y N 2.347 122.685 120.300 0.063 0.000 2.354 13 Y HA 0.260 4.809 4.550 -0.002 0.000 0.330 13 Y C -1.280 174.672 175.900 0.087 0.000 1.011 13 Y CA -0.731 57.435 58.100 0.109 0.000 1.099 13 Y CB 1.655 40.166 38.460 0.085 0.000 1.179 13 Y HN 0.607 nan 8.280 nan 0.000 0.442 14 N N 7.892 126.338 118.700 -0.422 0.000 2.444 14 N HA 0.321 5.060 4.740 -0.002 0.000 0.262 14 N C -2.240 172.856 175.510 -0.690 0.000 0.974 14 N CA -2.285 50.511 53.050 -0.423 0.000 0.933 14 N CB 1.905 40.298 38.487 -0.157 0.000 1.137 14 N HN 0.375 nan 8.380 nan 0.000 0.498 15 P HA -0.166 nan 4.420 nan 0.000 0.215 15 P C 0.375 177.567 177.300 -0.180 0.000 1.157 15 P CA 1.393 64.274 63.100 -0.365 0.000 0.868 15 P CB 0.283 31.915 31.700 -0.113 0.000 0.788 16 E N -0.847 119.274 120.200 -0.132 0.000 2.077 16 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 16 E C 1.614 178.169 176.600 -0.074 0.000 0.989 16 E CA 1.168 57.523 56.400 -0.075 0.000 0.800 16 E CB -0.360 29.307 29.700 -0.055 0.000 0.746 16 E HN 0.099 nan 8.360 nan 0.000 0.452 17 V N 0.798 120.651 119.914 -0.102 0.000 3.644 17 V HA 0.044 4.163 4.120 -0.002 0.000 0.267 17 V C -0.138 175.908 176.094 -0.078 0.000 1.277 17 V CA 0.408 62.664 62.300 -0.073 0.000 1.096 17 V CB 0.221 32.012 31.823 -0.053 0.000 0.828 17 V HN 0.075 nan 8.190 nan 0.000 0.446 18 D N 0.087 120.414 120.400 -0.122 0.000 2.505 18 D HA 0.317 4.956 4.640 -0.002 0.000 0.249 18 D C 1.020 177.351 176.300 0.052 0.000 1.082 18 D CA 0.189 54.154 54.000 -0.057 0.000 0.839 18 D CB 2.346 43.123 40.800 -0.039 0.000 1.317 18 D HN 0.157 nan 8.370 nan 0.000 0.497 19 T N -0.501 114.103 114.554 0.083 0.000 2.857 19 T HA 0.196 4.545 4.350 -0.002 0.000 0.266 19 T C 0.845 175.674 174.700 0.215 0.000 1.048 19 T CA 0.306 62.482 62.100 0.127 0.000 1.139 19 T CB 0.288 69.196 68.868 0.067 0.000 0.874 19 T HN 0.471 nan 8.240 nan 0.000 0.455 20 A N 1.746 124.697 122.820 0.219 0.000 2.515 20 A HA 0.709 5.028 4.320 -0.002 0.000 0.298 20 A C -3.083 174.700 177.584 0.331 0.000 1.059 20 A CA -2.067 50.105 52.037 0.225 0.000 0.698 20 A CB 1.223 20.290 19.000 0.112 0.000 1.289 20 A HN 0.107 nan 8.150 nan 0.000 0.404 21 P HA 0.421 nan 4.420 nan 0.000 0.271 21 P C -0.973 176.520 177.300 0.322 0.000 1.216 21 P CA 0.409 63.742 63.100 0.388 0.000 0.776 21 P CB 0.237 32.045 31.700 0.181 0.000 0.881 22 H N -1.887 117.260 119.070 0.128 0.000 2.637 22 H HA 0.629 5.184 4.556 -0.002 0.000 0.363 22 H C -0.664 174.707 175.328 0.072 0.000 1.131 22 H CA -1.106 54.998 56.048 0.093 0.000 1.183 22 H CB 1.007 30.825 29.762 0.093 0.000 1.637 22 H HN 0.105 nan 8.280 nan 0.000 0.531 23 S N 1.240 116.954 115.700 0.024 0.000 2.549 23 S HA 0.468 4.937 4.470 -0.002 0.000 0.283 23 S C 0.008 174.525 174.600 -0.138 0.000 1.320 23 S CA -0.029 58.099 58.200 -0.121 0.000 1.058 23 S CB 0.516 63.655 63.200 -0.101 0.000 0.882 23 S HN 0.802 nan 8.310 nan 0.000 0.498 24 A N 2.714 125.380 122.820 -0.258 0.000 2.380 24 A HA 0.856 5.175 4.320 -0.002 0.000 0.315 24 A C -1.113 176.255 177.584 -0.360 0.000 1.101 24 A CA -0.696 51.244 52.037 -0.162 0.000 0.771 24 A CB 0.767 19.714 19.000 -0.089 0.000 1.287 24 A HN 0.677 nan 8.150 nan 0.000 0.436 25 F N 0.326 120.031 119.950 -0.409 0.000 2.507 25 F HA 0.630 5.156 4.527 -0.002 0.000 0.325 25 F C -0.914 174.513 175.800 -0.621 0.000 1.116 25 F CA -0.146 57.662 58.000 -0.320 0.000 0.930 25 F CB 2.010 40.911 39.000 -0.166 0.000 1.146 25 F HN 0.500 nan 8.300 nan 0.000 0.447 26 Y N 1.131 121.516 120.300 0.141 0.000 2.442 26 Y HA 0.352 4.901 4.550 -0.002 0.000 0.344 26 Y C -0.393 175.574 175.900 0.112 0.000 0.976 26 Y CA -1.274 56.894 58.100 0.113 0.000 1.040 26 Y CB 1.677 40.182 38.460 0.075 0.000 1.228 26 Y HN 0.402 nan 8.280 nan 0.000 0.451 27 E N 2.960 123.315 120.200 0.257 0.000 2.194 27 E HA 0.412 4.761 4.350 -0.002 0.000 0.284 27 E C -0.831 175.891 176.600 0.204 0.000 1.035 27 E CA -0.340 56.176 56.400 0.193 0.000 0.836 27 E CB 1.947 31.740 29.700 0.155 0.000 1.070 27 E HN 0.310 nan 8.360 nan 0.000 0.401 28 V N 4.699 124.686 119.914 0.122 0.000 2.815 28 V HA 0.411 4.530 4.120 -0.002 0.000 0.314 28 V C -2.325 173.754 176.094 -0.026 0.000 1.064 28 V CA -2.107 60.186 62.300 -0.012 0.000 0.952 28 V CB 2.253 34.061 31.823 -0.025 0.000 1.020 28 V HN 0.544 nan 8.190 nan 0.000 0.439 29 P HA 0.383 nan 4.420 nan 0.000 0.297 29 P C -1.785 175.509 177.300 -0.011 0.000 1.319 29 P CA -0.342 62.689 63.100 -0.114 0.000 0.810 29 P CB 0.489 32.042 31.700 -0.245 0.000 0.947 30 Y N 0.611 120.855 120.300 -0.093 0.000 2.350 30 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 30 Y C -0.044 175.841 175.900 -0.025 0.000 0.961 30 Y CA -1.457 56.612 58.100 -0.051 0.000 1.100 30 Y CB 0.984 39.435 38.460 -0.014 0.000 1.179 30 Y HN 0.259 nan 8.280 nan 0.000 0.454 31 D N 2.713 123.115 120.400 0.004 0.000 2.433 31 D HA 0.360 4.999 4.640 -0.002 0.000 0.255 31 D C 0.977 177.322 176.300 0.075 0.000 1.226 31 D CA -0.416 53.566 54.000 -0.030 0.000 1.015 31 D CB 1.182 41.974 40.800 -0.012 0.000 1.091 31 D HN 0.715 nan 8.370 nan 0.000 0.527 32 A N -0.870 121.974 122.820 0.040 0.000 2.248 32 A HA 0.043 4.362 4.320 -0.002 0.000 0.210 32 A C 1.596 179.210 177.584 0.049 0.000 1.174 32 A CA 1.490 53.565 52.037 0.064 0.000 0.750 32 A CB -1.025 17.981 19.000 0.009 0.000 0.780 32 A HN 0.686 nan 8.150 nan 0.000 0.478 33 T N -4.607 109.991 114.554 0.074 0.000 3.044 33 T HA 0.156 4.505 4.350 -0.002 0.000 0.260 33 T C 0.494 175.346 174.700 0.253 0.000 1.019 33 T CA 0.264 62.424 62.100 0.100 0.000 0.921 33 T CB -0.338 68.558 68.868 0.047 0.000 1.053 33 T HN 0.098 nan 8.240 nan 0.000 0.533 34 T N 3.922 118.611 114.554 0.225 0.000 2.867 34 T HA 0.396 4.745 4.350 -0.002 0.000 0.297 34 T C 0.372 175.218 174.700 0.243 0.000 0.989 34 T CA -0.016 62.195 62.100 0.185 0.000 1.159 34 T CB 0.584 69.550 68.868 0.164 0.000 0.928 34 T HN 0.633 nan 8.240 nan 0.000 0.538 35 S N 3.343 119.067 115.700 0.041 0.000 2.607 35 S HA 0.439 4.908 4.470 -0.002 0.000 0.303 35 S C 1.066 175.505 174.600 -0.268 0.000 1.086 35 S CA -1.031 56.990 58.200 -0.297 0.000 0.995 35 S CB 1.269 64.150 63.200 -0.532 0.000 1.084 35 S HN 0.458 nan 8.310 nan 0.000 0.507 36 L N 2.120 123.142 121.223 -0.335 0.000 2.013 36 L HA -0.035 4.304 4.340 -0.002 0.000 0.212 36 L C 2.122 178.793 176.870 -0.332 0.000 1.073 36 L CA 2.033 56.695 54.840 -0.297 0.000 0.753 36 L CB -1.123 40.751 42.059 -0.307 0.000 0.890 36 L HN 0.851 nan 8.230 nan 0.000 0.432 37 L N -0.313 120.701 121.223 -0.349 0.000 2.042 37 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 37 L C 2.104 178.731 176.870 -0.405 0.000 1.076 37 L CA 2.002 56.599 54.840 -0.405 0.000 0.749 37 L CB -1.229 40.651 42.059 -0.298 0.000 0.893 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 D N -0.009 120.224 120.400 -0.280 0.000 2.123 38 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 38 D C 2.198 178.395 176.300 -0.172 0.000 0.992 38 D CA 1.650 55.531 54.000 -0.200 0.000 0.833 38 D CB -0.259 40.476 40.800 -0.109 0.000 0.954 38 D HN 0.514 nan 8.370 nan 0.000 0.455 39 A N 0.661 123.372 122.820 -0.181 0.000 1.902 39 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 39 A C 2.423 179.924 177.584 -0.138 0.000 1.181 39 A CA 0.904 52.860 52.037 -0.135 0.000 0.623 39 A CB -0.720 18.192 19.000 -0.147 0.000 0.818 39 A HN 0.204 nan 8.150 nan 0.000 0.443 40 L N -0.898 120.141 121.223 -0.306 0.000 2.056 40 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 40 L C 2.868 179.607 176.870 -0.218 0.000 1.078 40 L CA 1.045 55.636 54.840 -0.414 0.000 0.749 40 L CB -0.916 40.559 42.059 -0.973 0.000 0.901 40 L HN 0.501 nan 8.230 nan 0.000 0.433 41 G N -0.879 107.778 108.800 -0.238 0.000 2.469 41 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.219 41 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.219 41 G C 1.488 176.385 174.900 -0.006 0.000 1.150 41 G CA 0.878 45.937 45.100 -0.069 0.000 0.763 41 G HN 0.340 nan 8.290 nan 0.000 0.561 42 Y N 1.257 121.486 120.300 -0.117 0.000 2.165 42 Y HA -0.151 4.398 4.550 -0.002 0.000 0.286 42 Y C 2.647 178.500 175.900 -0.078 0.000 1.155 42 Y CA 1.169 59.222 58.100 -0.078 0.000 1.164 42 Y CB -0.005 38.415 38.460 -0.067 0.000 0.978 42 Y HN 0.114 nan 8.280 nan 0.000 0.513 43 I N 0.321 120.868 120.570 -0.039 0.000 2.142 43 I HA -0.291 3.878 4.170 -0.002 0.000 0.240 43 I C 2.318 178.317 176.117 -0.197 0.000 1.078 43 I CA 1.714 62.894 61.300 -0.201 0.000 1.343 43 I CB -1.362 36.436 38.000 -0.338 0.000 1.046 43 I HN 0.167 nan 8.210 nan 0.000 0.405 44 K N 1.516 121.861 120.400 -0.091 0.000 2.063 44 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 44 K C 1.634 178.175 176.600 -0.099 0.000 1.048 44 K CA 1.742 57.989 56.287 -0.067 0.000 0.928 44 K CB -0.232 32.266 32.500 -0.004 0.000 0.713 44 K HN 0.215 nan 8.250 nan 0.000 0.442 45 D N -0.332 119.987 120.400 -0.134 0.000 2.097 45 D HA -0.110 4.529 4.640 -0.002 0.000 0.195 45 D C 1.246 177.431 176.300 -0.193 0.000 0.989 45 D CA 1.208 55.115 54.000 -0.156 0.000 0.827 45 D CB -0.022 40.666 40.800 -0.186 0.000 0.966 45 D HN 0.315 nan 8.370 nan 0.000 0.456 46 N N -0.832 117.692 118.700 -0.292 0.000 2.820 46 N HA 0.084 4.823 4.740 -0.002 0.000 0.236 46 N C 1.913 177.347 175.510 -0.128 0.000 1.023 46 N CA 0.128 53.026 53.050 -0.253 0.000 1.062 46 N CB -0.140 38.089 38.487 -0.431 0.000 1.582 46 N HN 0.064 nan 8.380 nan 0.000 0.485 47 L N 0.968 122.126 121.223 -0.108 0.000 2.095 47 L HA 0.247 4.586 4.340 -0.002 0.000 0.204 47 L C 0.768 177.693 176.870 0.092 0.000 1.080 47 L CA 0.905 55.787 54.840 0.070 0.000 0.759 47 L CB -0.190 42.028 42.059 0.265 0.000 0.914 47 L HN 0.106 nan 8.230 nan 0.000 0.439 48 A N -1.234 121.564 122.820 -0.036 0.000 2.530 48 A HA 0.623 4.942 4.320 -0.002 0.000 0.279 48 A C -2.323 175.226 177.584 -0.057 0.000 1.109 48 A CA -0.698 51.331 52.037 -0.013 0.000 0.763 48 A CB 0.730 19.740 19.000 0.018 0.000 1.257 48 A HN -0.089 nan 8.150 nan 0.000 0.424 49 P HA 0.064 nan 4.420 nan 0.000 0.249 49 P C 0.269 177.544 177.300 -0.042 0.000 1.229 49 P CA 0.900 63.974 63.100 -0.043 0.000 0.788 49 P CB 0.243 31.924 31.700 -0.033 0.000 1.072 50 D N -1.805 118.578 120.400 -0.027 0.000 2.389 50 D HA -0.003 4.636 4.640 -0.002 0.000 0.206 50 D C 0.634 176.916 176.300 -0.029 0.000 1.055 50 D CA -0.133 53.853 54.000 -0.023 0.000 0.856 50 D CB -0.629 40.172 40.800 0.001 0.000 0.957 50 D HN 0.103 nan 8.370 nan 0.000 0.509 51 L N 1.392 122.595 121.223 -0.034 0.000 2.410 51 L HA 0.259 4.598 4.340 -0.002 0.000 0.273 51 L C -0.756 176.067 176.870 -0.079 0.000 1.144 51 L CA -0.009 54.822 54.840 -0.016 0.000 0.863 51 L CB 0.654 42.715 42.059 0.004 0.000 1.140 51 L HN -0.035 nan 8.230 nan 0.000 0.463 52 S N 4.586 120.254 115.700 -0.054 0.000 2.454 52 S HA 0.675 5.144 4.470 -0.002 0.000 0.306 52 S C -1.200 173.385 174.600 -0.025 0.000 1.100 52 S CA -0.466 57.648 58.200 -0.143 0.000 1.087 52 S CB 1.405 64.559 63.200 -0.076 0.000 1.019 52 S HN 0.560 nan 8.310 nan 0.000 0.480 53 Y N -0.444 119.901 120.300 0.074 0.000 2.625 53 Y HA 0.712 5.261 4.550 -0.001 0.000 0.338 53 Y C -0.799 175.202 175.900 0.169 0.000 1.123 53 Y CA -1.623 56.531 58.100 0.089 0.000 1.046 53 Y CB 0.958 39.454 38.460 0.059 0.000 1.299 53 Y HN 0.416 nan 8.280 nan 0.000 0.464 54 R N 2.365 123.078 120.500 0.354 0.000 2.338 54 R HA 0.509 4.848 4.340 -0.002 0.000 0.317 54 R C -1.526 174.984 176.300 0.350 0.000 0.968 54 R CA -0.576 55.655 56.100 0.217 0.000 0.849 54 R CB 1.738 32.067 30.300 0.049 0.000 1.128 54 R HN 0.960 nan 8.270 nan 0.000 0.448 55 W N 0.749 122.102 121.300 0.089 0.000 3.419 55 W HA 0.381 5.041 4.660 -0.001 0.000 0.298 55 W C -1.193 175.348 176.519 0.036 0.000 1.260 55 W CA -0.908 56.475 57.345 0.063 0.000 1.199 55 W CB 0.980 30.510 29.460 0.116 0.000 1.349 55 W HN 0.602 nan 8.180 nan 0.000 0.557 56 S N 0.789 116.508 115.700 0.031 0.000 4.640 56 S HA -0.010 4.459 4.470 -0.002 0.000 0.157 56 S C 1.728 176.370 174.600 0.070 0.000 0.963 56 S CA 1.391 59.484 58.200 -0.178 0.000 1.235 56 S CB -0.643 62.451 63.200 -0.176 0.000 1.848 56 S HN 0.952 nan 8.310 nan 0.000 0.751 57 C N 2.779 122.119 119.300 0.068 0.000 2.413 57 C HA 0.329 4.788 4.460 -0.002 0.000 0.277 57 C C 1.819 176.890 174.990 0.135 0.000 1.265 57 C CA 1.424 60.491 59.018 0.082 0.000 1.752 57 C CB -1.823 25.947 27.740 0.049 0.000 1.998 57 C HN 0.863 nan 8.230 nan 0.000 0.489 58 R N -0.450 120.152 120.500 0.169 0.000 3.840 58 R HA -0.228 4.111 4.340 -0.002 0.000 0.464 58 R C 0.662 177.011 176.300 0.082 0.000 0.986 58 R CA 1.675 57.861 56.100 0.143 0.000 1.305 58 R CB -2.098 28.298 30.300 0.161 0.000 1.950 58 R HN 0.861 nan 8.270 nan 0.000 0.526 59 M N -3.004 116.641 119.600 0.074 0.000 2.785 59 M HA 0.592 5.071 4.480 -0.002 0.000 0.374 59 M C 0.490 176.822 176.300 0.053 0.000 1.221 59 M CA 0.310 55.649 55.300 0.065 0.000 0.912 59 M CB 1.584 34.223 32.600 0.064 0.000 1.355 59 M HN 0.115 nan 8.290 nan 0.000 0.513 60 A N 1.082 123.927 122.820 0.041 0.000 2.745 60 A HA -0.191 4.128 4.320 -0.002 0.000 0.296 60 A C 0.677 178.274 177.584 0.022 0.000 1.500 60 A CA 1.431 53.483 52.037 0.025 0.000 0.766 60 A CB -1.975 17.043 19.000 0.028 0.000 1.030 60 A HN 0.842 nan 8.150 nan 0.000 0.489 61 I N -1.903 118.682 120.570 0.024 0.000 4.439 61 I HA 0.125 4.294 4.170 -0.002 0.000 0.331 61 I C 1.699 177.823 176.117 0.012 0.000 1.345 61 I CA 0.944 62.254 61.300 0.018 0.000 1.193 61 I CB 0.457 38.471 38.000 0.023 0.000 1.221 61 I HN 0.904 nan 8.210 nan 0.000 0.429 62 C N 0.091 119.398 119.300 0.012 0.000 2.541 62 C HA 0.664 5.123 4.460 -0.002 0.000 0.284 62 C C 2.015 177.002 174.990 -0.005 0.000 1.341 62 C CA 0.617 59.637 59.018 0.002 0.000 1.732 62 C CB -0.368 27.371 27.740 -0.002 0.000 2.126 62 C HN 0.757 nan 8.230 nan 0.000 0.505 63 G N 0.938 109.733 108.800 -0.009 0.000 2.159 63 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.227 63 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.227 63 G C 0.948 175.815 174.900 -0.054 0.000 0.986 63 G CA 1.183 46.266 45.100 -0.028 0.000 0.651 63 G HN 1.104 nan 8.290 nan 0.000 0.523 64 S N -0.303 115.373 115.700 -0.041 0.000 2.349 64 S HA -0.209 4.260 4.470 -0.002 0.000 0.216 64 S C 2.262 176.841 174.600 -0.034 0.000 1.033 64 S CA 1.878 60.050 58.200 -0.046 0.000 1.021 64 S CB -1.134 62.049 63.200 -0.029 0.000 0.968 64 S HN 1.373 nan 8.310 nan 0.000 0.426 65 C N 2.809 122.117 119.300 0.015 0.000 2.457 65 C HA -0.137 4.322 4.460 -0.002 0.000 0.282 65 C C 1.689 176.660 174.990 -0.031 0.000 1.073 65 C CA 0.530 59.556 59.018 0.014 0.000 1.961 65 C CB -2.263 25.477 27.740 -0.001 0.000 2.403 65 C HN 0.819 nan 8.230 nan 0.000 0.493 66 G N 0.571 109.335 108.800 -0.060 0.000 2.305 66 G HA2 0.397 4.356 3.960 -0.002 0.000 0.243 66 G HA3 0.397 4.356 3.960 -0.002 0.000 0.243 66 G C -0.374 174.496 174.900 -0.049 0.000 1.288 66 G CA 0.619 45.678 45.100 -0.069 0.000 0.901 66 G HN 0.853 nan 8.290 nan 0.000 0.516 67 M N 1.520 121.093 119.600 -0.045 0.000 3.517 67 M HA 0.631 5.110 4.480 -0.002 0.000 0.293 67 M C -1.361 174.923 176.300 -0.027 0.000 1.404 67 M CA -1.101 54.182 55.300 -0.028 0.000 0.837 67 M CB 1.783 34.356 32.600 -0.045 0.000 1.756 67 M HN 0.218 nan 8.290 nan 0.000 0.474 68 M N 2.715 122.301 119.600 -0.023 0.000 2.227 68 M HA 0.569 5.048 4.480 -0.002 0.000 0.335 68 M C -1.176 175.086 176.300 -0.064 0.000 1.053 68 M CA -0.639 54.650 55.300 -0.018 0.000 0.973 68 M CB 1.302 33.911 32.600 0.015 0.000 1.623 68 M HN 0.552 nan 8.290 nan 0.000 0.434 69 V N 3.689 123.555 119.914 -0.080 0.000 2.384 69 V HA 0.357 4.476 4.120 -0.002 0.000 0.287 69 V C 0.405 176.449 176.094 -0.083 0.000 1.020 69 V CA -0.831 61.364 62.300 -0.176 0.000 0.850 69 V CB 1.189 32.809 31.823 -0.338 0.000 0.987 69 V HN 0.950 nan 8.190 nan 0.000 0.436 70 N N 3.576 122.230 118.700 -0.076 0.000 2.714 70 N HA -0.241 4.498 4.740 -0.002 0.000 0.252 70 N C 0.440 175.986 175.510 0.060 0.000 1.014 70 N CA 1.217 54.283 53.050 0.026 0.000 0.735 70 N CB -1.309 37.254 38.487 0.127 0.000 0.924 70 N HN 1.017 nan 8.380 nan 0.000 0.540 71 N N -2.790 115.932 118.700 0.038 0.000 2.725 71 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 71 N C -1.333 174.237 175.510 0.100 0.000 1.103 71 N CA 1.250 54.337 53.050 0.061 0.000 0.707 71 N CB -0.446 38.076 38.487 0.058 0.000 1.043 71 N HN 0.240 nan 8.380 nan 0.000 0.553 72 V N 0.100 120.071 119.914 0.095 0.000 2.656 72 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 72 V C -2.169 173.963 176.094 0.063 0.000 1.051 72 V CA -1.583 60.793 62.300 0.127 0.000 0.893 72 V CB 2.207 34.128 31.823 0.163 0.000 0.999 72 V HN -0.121 nan 8.190 nan 0.000 0.426 73 P HA 0.373 nan 4.420 nan 0.000 0.276 73 P C -0.888 176.392 177.300 -0.035 0.000 1.264 73 P CA -0.064 63.029 63.100 -0.011 0.000 0.769 73 P CB 0.518 32.190 31.700 -0.047 0.000 0.840 74 K N 2.332 122.710 120.400 -0.037 0.000 2.533 74 K HA 0.491 4.810 4.320 -0.002 0.000 0.272 74 K C -0.565 175.996 176.600 -0.064 0.000 0.985 74 K CA -1.043 55.219 56.287 -0.042 0.000 0.876 74 K CB 1.768 34.259 32.500 -0.015 0.000 1.452 74 K HN 0.258 nan 8.250 nan 0.000 0.439 75 L N 1.780 122.963 121.223 -0.067 0.000 2.305 75 L HA 0.220 4.559 4.340 -0.002 0.000 0.281 75 L C 1.334 178.129 176.870 -0.126 0.000 1.085 75 L CA -0.120 54.671 54.840 -0.081 0.000 0.813 75 L CB 1.277 43.299 42.059 -0.062 0.000 1.157 75 L HN 0.934 nan 8.230 nan 0.000 0.436 76 A N 2.622 125.355 122.820 -0.145 0.000 1.933 76 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 76 A C 2.300 179.714 177.584 -0.283 0.000 1.175 76 A CA 1.777 53.682 52.037 -0.219 0.000 0.628 76 A CB -0.926 17.929 19.000 -0.240 0.000 0.814 76 A HN 1.041 nan 8.150 nan 0.000 0.444 77 C N -1.437 117.734 119.300 -0.215 0.000 2.410 77 C HA 0.024 4.483 4.460 -0.002 0.000 0.281 77 C C 1.972 176.788 174.990 -0.290 0.000 1.318 77 C CA 1.498 60.393 59.018 -0.205 0.000 1.776 77 C CB -1.089 26.611 27.740 -0.067 0.000 1.942 77 C HN 0.416 nan 8.230 nan 0.000 0.508 78 K N 0.914 121.171 120.400 -0.238 0.000 2.498 78 K HA 0.261 4.580 4.320 -0.002 0.000 0.207 78 K C -0.265 176.197 176.600 -0.229 0.000 1.033 78 K CA 0.140 56.331 56.287 -0.160 0.000 1.138 78 K CB 0.106 32.613 32.500 0.011 0.000 0.860 78 K HN 0.541 nan 8.250 nan 0.000 0.490 79 T N 0.420 114.694 114.554 -0.467 0.000 2.792 79 T HA 0.473 4.822 4.350 -0.002 0.000 0.280 79 T C -1.018 173.375 174.700 -0.511 0.000 0.990 79 T CA -0.384 61.560 62.100 -0.261 0.000 0.960 79 T CB 0.624 69.378 68.868 -0.191 0.000 0.939 79 T HN -0.095 nan 8.240 nan 0.000 0.439 80 F N 2.509 122.547 119.950 0.147 0.000 2.493 80 F HA 0.388 4.914 4.527 -0.002 0.000 0.329 80 F C 0.870 176.771 175.800 0.168 0.000 1.126 80 F CA -1.102 56.963 58.000 0.108 0.000 0.937 80 F CB 1.314 40.359 39.000 0.075 0.000 1.146 80 F HN 0.345 nan 8.300 nan 0.000 0.442 81 L N 2.705 124.062 121.223 0.224 0.000 2.187 81 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 81 L C 2.709 179.639 176.870 0.099 0.000 1.100 81 L CA 1.354 56.254 54.840 0.100 0.000 0.765 81 L CB -0.761 41.266 42.059 -0.053 0.000 0.904 81 L HN 0.647 nan 8.230 nan 0.000 0.437 82 R N 0.184 120.813 120.500 0.215 0.000 2.134 82 R HA -0.251 4.088 4.340 -0.002 0.000 0.248 82 R C 1.637 177.992 176.300 0.093 0.000 1.143 82 R CA 2.383 58.596 56.100 0.189 0.000 0.957 82 R CB -0.560 29.833 30.300 0.155 0.000 0.867 82 R HN 0.371 nan 8.270 nan 0.000 0.441 83 D N -0.229 120.216 120.400 0.075 0.000 2.144 83 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 83 D C 0.513 176.660 176.300 -0.256 0.000 0.978 83 D CA 1.149 55.074 54.000 -0.124 0.000 0.833 83 D CB -0.248 40.412 40.800 -0.233 0.000 0.961 83 D HN 0.368 nan 8.370 nan 0.000 0.470 84 Y N 0.870 121.159 120.300 -0.018 0.000 2.903 84 Y HA 0.130 4.679 4.550 -0.002 0.000 0.387 84 Y C 1.852 177.700 175.900 -0.085 0.000 1.189 84 Y CA -0.217 57.856 58.100 -0.045 0.000 1.856 84 Y CB -0.014 38.413 38.460 -0.055 0.000 1.917 84 Y HN -0.205 nan 8.280 nan 0.000 0.448 85 T N -0.777 113.781 114.554 0.007 0.000 2.833 85 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 85 T C 1.567 176.276 174.700 0.014 0.000 1.054 85 T CA 2.092 64.186 62.100 -0.010 0.000 1.135 85 T CB 0.009 68.894 68.868 0.029 0.000 0.869 85 T HN 0.414 nan 8.240 nan 0.000 0.466 86 D N 0.300 120.720 120.400 0.032 0.000 2.123 86 D HA 0.235 4.874 4.640 -0.002 0.000 0.200 86 D C 0.981 177.314 176.300 0.056 0.000 0.976 86 D CA 1.213 55.238 54.000 0.041 0.000 0.831 86 D CB 0.055 40.877 40.800 0.037 0.000 0.974 86 D HN 0.574 nan 8.370 nan 0.000 0.469 87 G N -0.676 108.170 108.800 0.078 0.000 2.442 87 G HA2 0.450 4.409 3.960 -0.002 0.000 0.296 87 G HA3 0.450 4.409 3.960 -0.002 0.000 0.296 87 G C -1.680 173.278 174.900 0.096 0.000 1.564 87 G CA -0.747 44.400 45.100 0.077 0.000 0.828 87 G HN -0.001 nan 8.290 nan 0.000 0.571 88 M N 0.997 120.615 119.600 0.030 0.000 2.446 88 M HA 0.721 5.200 4.480 -0.002 0.000 0.294 88 M C -1.225 175.024 176.300 -0.086 0.000 1.158 88 M CA -0.826 54.438 55.300 -0.060 0.000 0.899 88 M CB 2.403 34.913 32.600 -0.150 0.000 1.687 88 M HN 0.476 nan 8.290 nan 0.000 0.455 89 K N 3.518 123.848 120.400 -0.115 0.000 2.471 89 K HA 0.703 5.022 4.320 -0.002 0.000 0.252 89 K C -2.114 174.402 176.600 -0.140 0.000 0.938 89 K CA -0.671 55.546 56.287 -0.116 0.000 0.796 89 K CB 1.940 34.406 32.500 -0.057 0.000 1.161 89 K HN 0.559 nan 8.250 nan 0.000 0.425 90 V N 3.444 123.268 119.914 -0.149 0.000 2.448 90 V HA 0.460 4.579 4.120 -0.002 0.000 0.295 90 V C -0.611 175.428 176.094 -0.093 0.000 1.025 90 V CA -0.734 61.483 62.300 -0.137 0.000 0.859 90 V CB 1.437 33.167 31.823 -0.155 0.000 0.988 90 V HN 0.868 nan 8.190 nan 0.000 0.431 91 E N 1.862 122.024 120.200 -0.063 0.000 2.433 91 E HA 0.797 5.146 4.350 -0.002 0.000 0.273 91 E C -0.440 176.155 176.600 -0.008 0.000 0.950 91 E CA -0.981 55.402 56.400 -0.028 0.000 0.796 91 E CB 2.268 31.960 29.700 -0.014 0.000 1.330 91 E HN 0.814 nan 8.360 nan 0.000 0.455 92 A N 0.908 123.738 122.820 0.017 0.000 2.366 92 A HA 0.245 4.564 4.320 -0.002 0.000 0.249 92 A C -0.281 177.339 177.584 0.060 0.000 1.084 92 A CA -0.357 51.702 52.037 0.038 0.000 0.794 92 A CB 0.127 19.158 19.000 0.052 0.000 1.034 92 A HN 0.470 nan 8.150 nan 0.000 0.491 93 L N 1.318 122.589 121.223 0.080 0.000 2.601 93 L HA 0.303 4.642 4.340 -0.002 0.000 0.277 93 L C 0.895 177.900 176.870 0.225 0.000 1.219 93 L CA 0.954 55.880 54.840 0.144 0.000 0.915 93 L CB -0.415 41.739 42.059 0.158 0.000 1.160 93 L HN 0.844 nan 8.230 nan 0.000 0.494 94 A N 4.297 127.219 122.820 0.170 0.000 2.366 94 A HA 0.313 4.632 4.320 -0.002 0.000 0.249 94 A C 0.872 178.516 177.584 0.100 0.000 1.084 94 A CA 0.383 52.498 52.037 0.130 0.000 0.794 94 A CB -0.210 18.847 19.000 0.096 0.000 1.034 94 A HN 0.991 nan 8.150 nan 0.000 0.491 95 N N -1.880 116.847 118.700 0.045 0.000 2.782 95 N HA -0.171 4.568 4.740 -0.002 0.000 0.251 95 N C -1.134 174.254 175.510 -0.203 0.000 1.101 95 N CA 0.978 54.010 53.050 -0.030 0.000 0.764 95 N CB -1.333 37.226 38.487 0.121 0.000 1.122 95 N HN 0.556 nan 8.380 nan 0.000 0.561 96 F N 0.097 120.143 119.950 0.159 0.000 2.588 96 F HA 0.504 5.030 4.527 -0.002 0.000 0.314 96 F C -2.008 173.826 175.800 0.057 0.000 1.069 96 F CA -1.953 56.123 58.000 0.126 0.000 0.931 96 F CB 1.537 40.592 39.000 0.091 0.000 1.260 96 F HN -0.266 nan 8.300 nan 0.000 0.465 97 P HA 0.232 nan 4.420 nan 0.000 0.276 97 P C -0.562 176.802 177.300 0.106 0.000 1.235 97 P CA 0.097 63.276 63.100 0.131 0.000 0.772 97 P CB 0.786 32.559 31.700 0.122 0.000 0.871 98 I N 3.705 124.289 120.570 0.022 0.000 2.329 98 I HA 0.016 4.185 4.170 -0.002 0.000 0.295 98 I C 1.645 177.833 176.117 0.119 0.000 1.109 98 I CA -0.195 61.118 61.300 0.021 0.000 1.297 98 I CB 0.426 38.352 38.000 -0.122 0.000 1.433 98 I HN 0.306 nan 8.210 nan 0.000 0.509 99 E N 4.996 125.282 120.200 0.143 0.000 2.028 99 E HA 0.010 4.359 4.350 -0.002 0.000 0.191 99 E C 0.824 177.567 176.600 0.237 0.000 0.988 99 E CA 1.105 57.606 56.400 0.169 0.000 0.799 99 E CB 0.258 30.012 29.700 0.091 0.000 0.755 99 E HN 0.464 nan 8.360 nan 0.000 0.447 100 R N 0.037 120.660 120.500 0.205 0.000 2.604 100 R HA 0.044 4.383 4.340 -0.002 0.000 0.261 100 R C -0.542 175.862 176.300 0.172 0.000 1.080 100 R CA -0.179 56.038 56.100 0.196 0.000 0.917 100 R CB 1.061 31.404 30.300 0.072 0.000 1.252 100 R HN -0.143 nan 8.270 nan 0.000 0.456 101 D N 1.420 121.934 120.400 0.190 0.000 4.155 101 D HA -0.318 4.321 4.640 -0.002 0.000 0.308 101 D C 1.012 177.386 176.300 0.123 0.000 0.633 101 D CA 2.381 56.468 54.000 0.145 0.000 0.925 101 D CB -0.431 40.422 40.800 0.090 0.000 0.383 101 D HN 0.588 nan 8.370 nan 0.000 0.318 102 L N 0.403 121.686 121.223 0.100 0.000 2.741 102 L HA 0.232 4.571 4.340 -0.002 0.000 0.237 102 L C -0.086 176.824 176.870 0.067 0.000 1.178 102 L CA -0.297 54.592 54.840 0.081 0.000 0.973 102 L CB 0.448 42.559 42.059 0.086 0.000 1.255 102 L HN -0.049 nan 8.230 nan 0.000 0.498 103 V N 0.614 120.567 119.914 0.065 0.000 2.539 103 V HA 0.440 4.559 4.120 -0.002 0.000 0.292 103 V C 0.152 176.257 176.094 0.018 0.000 1.045 103 V CA -0.769 61.548 62.300 0.029 0.000 0.945 103 V CB 1.821 33.659 31.823 0.024 0.000 0.993 103 V HN 0.044 nan 8.190 nan 0.000 0.464 104 V N 0.349 120.235 119.914 -0.048 0.000 2.876 104 V HA 0.618 4.736 4.120 -0.002 0.000 0.312 104 V C -0.666 175.347 176.094 -0.135 0.000 1.085 104 V CA -0.906 61.354 62.300 -0.067 0.000 0.945 104 V CB 1.929 33.688 31.823 -0.107 0.000 1.017 104 V HN 0.779 nan 8.190 nan 0.000 0.428 105 D N 4.038 124.415 120.400 -0.037 0.000 2.342 105 D HA 0.294 4.933 4.640 -0.002 0.000 0.260 105 D C 0.788 177.035 176.300 -0.089 0.000 1.278 105 D CA -0.016 53.976 54.000 -0.014 0.000 0.910 105 D CB 0.916 41.769 40.800 0.087 0.000 1.079 105 D HN 0.553 nan 8.370 nan 0.000 0.496 106 M N 2.490 121.998 119.600 -0.155 0.000 2.494 106 M HA 0.008 4.487 4.480 -0.002 0.000 0.232 106 M C 1.470 177.807 176.300 0.063 0.000 1.137 106 M CA 0.280 55.467 55.300 -0.188 0.000 1.012 106 M CB -0.438 32.033 32.600 -0.216 0.000 1.567 106 M HN 0.361 nan 8.290 nan 0.000 0.486 107 T N -0.661 113.953 114.554 0.100 0.000 2.652 107 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 107 T C 1.794 176.592 174.700 0.163 0.000 1.039 107 T CA 1.510 63.678 62.100 0.114 0.000 1.153 107 T CB -0.432 68.504 68.868 0.112 0.000 0.863 107 T HN 0.465 nan 8.240 nan 0.000 0.428 108 H N 0.017 119.204 119.070 0.195 0.000 2.319 108 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 108 H C 2.249 177.686 175.328 0.181 0.000 1.092 108 H CA 1.821 58.000 56.048 0.219 0.000 1.302 108 H CB -0.405 29.557 29.762 0.334 0.000 1.373 108 H HN 0.372 nan 8.280 nan 0.000 0.497 109 F N 1.547 121.535 119.950 0.064 0.000 2.069 109 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 109 F C 2.413 178.105 175.800 -0.180 0.000 1.113 109 F CA 1.329 59.213 58.000 -0.192 0.000 1.214 109 F CB -0.558 38.242 39.000 -0.334 0.000 0.978 109 F HN 0.067 nan 8.300 nan 0.000 0.474 110 I N 0.861 121.339 120.570 -0.154 0.000 2.099 110 I HA -0.306 3.863 4.170 -0.002 0.000 0.239 110 I C 2.353 178.330 176.117 -0.233 0.000 1.066 110 I CA 1.890 63.057 61.300 -0.221 0.000 1.324 110 I CB -1.621 36.344 38.000 -0.057 0.000 1.037 110 I HN 0.298 nan 8.210 nan 0.000 0.401 111 E N 1.097 121.204 120.200 -0.155 0.000 2.086 111 E HA -0.231 4.118 4.350 -0.002 0.000 0.200 111 E C 2.221 178.693 176.600 -0.214 0.000 1.012 111 E CA 2.232 58.544 56.400 -0.147 0.000 0.812 111 E CB -0.194 29.443 29.700 -0.105 0.000 0.743 111 E HN 0.559 nan 8.360 nan 0.000 0.453 112 S N 1.309 116.813 115.700 -0.327 0.000 2.368 112 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 112 S C 2.140 176.587 174.600 -0.254 0.000 1.030 112 S CA 0.872 58.895 58.200 -0.295 0.000 0.999 112 S CB -0.503 62.513 63.200 -0.307 0.000 0.844 112 S HN 0.140 nan 8.310 nan 0.000 0.459 113 L N 1.485 122.483 121.223 -0.375 0.000 2.083 113 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 113 L C 2.882 179.638 176.870 -0.191 0.000 1.083 113 L CA 1.471 56.110 54.840 -0.335 0.000 0.752 113 L CB -0.630 41.126 42.059 -0.504 0.000 0.899 113 L HN 0.378 nan 8.230 nan 0.000 0.433 114 E N 0.187 120.287 120.200 -0.167 0.000 2.047 114 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 114 E C 2.315 178.872 176.600 -0.070 0.000 0.987 114 E CA 1.136 57.483 56.400 -0.088 0.000 0.799 114 E CB -0.223 29.434 29.700 -0.071 0.000 0.752 114 E HN 0.496 nan 8.360 nan 0.000 0.449 115 A N 1.511 124.278 122.820 -0.088 0.000 2.076 115 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 115 A C 1.966 179.506 177.584 -0.072 0.000 1.160 115 A CA 1.002 53.001 52.037 -0.064 0.000 0.653 115 A CB -0.423 18.540 19.000 -0.062 0.000 0.801 115 A HN 0.154 nan 8.150 nan 0.000 0.455 116 I N -1.184 119.328 120.570 -0.097 0.000 3.428 116 I HA -0.007 4.162 4.170 -0.002 0.000 0.286 116 I C 0.196 176.197 176.117 -0.193 0.000 1.287 116 I CA 0.408 61.641 61.300 -0.112 0.000 1.396 116 I CB -1.660 36.284 38.000 -0.094 0.000 1.062 116 I HN 0.300 nan 8.210 nan 0.000 0.471 117 K N 1.356 121.632 120.400 -0.206 0.000 4.007 117 K HA -0.131 4.188 4.320 -0.002 0.000 0.279 117 K C -2.181 173.933 176.600 -0.809 0.000 0.919 117 K CA -0.082 55.939 56.287 -0.443 0.000 0.800 117 K CB -1.109 31.104 32.500 -0.478 0.000 1.572 117 K HN 0.278 nan 8.250 nan 0.000 0.443 118 P HA 0.035 nan 4.420 nan 0.000 0.247 118 P C -1.206 175.542 177.300 -0.920 0.000 1.756 118 P CA 0.240 63.015 63.100 -0.543 0.000 1.117 118 P CB -0.366 31.335 31.700 0.003 0.000 1.869 119 Y N 0.225 119.781 120.300 -1.240 0.000 2.677 119 Y HA 0.399 4.948 4.550 -0.001 0.000 0.334 119 Y C -0.478 175.047 175.900 -0.626 0.000 1.196 119 Y CA -1.911 55.662 58.100 -0.878 0.000 1.059 119 Y CB 0.294 38.543 38.460 -0.352 0.000 1.315 119 Y HN -0.153 nan 8.280 nan 0.000 0.455 120 I N 3.523 124.064 120.570 -0.049 0.000 2.618 120 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 120 I C -0.020 176.158 176.117 0.100 0.000 1.146 120 I CA 0.252 61.575 61.300 0.038 0.000 1.425 120 I CB -0.174 37.885 38.000 0.098 0.000 1.383 120 I HN 0.571 nan 8.210 nan 0.000 0.562 121 I N 3.471 124.074 120.570 0.055 0.000 2.647 121 I HA 0.496 4.665 4.170 -0.002 0.000 0.295 121 I C 0.762 176.939 176.117 0.101 0.000 1.078 121 I CA -0.520 60.830 61.300 0.084 0.000 1.048 121 I CB 2.010 40.035 38.000 0.041 0.000 1.239 121 I HN 0.737 nan 8.210 nan 0.000 0.421 122 G N 3.162 112.017 108.800 0.091 0.000 2.175 122 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 122 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 122 G C -0.003 174.933 174.900 0.061 0.000 0.982 122 G CA -0.485 44.667 45.100 0.087 0.000 0.641 122 G HN 0.584 nan 8.290 nan 0.000 0.527 123 N N 0.805 119.563 118.700 0.097 0.000 2.422 123 N HA 0.440 5.179 4.740 -0.002 0.000 0.266 123 N C 1.322 176.849 175.510 0.028 0.000 1.007 123 N CA 0.516 53.611 53.050 0.074 0.000 0.941 123 N CB 1.436 39.993 38.487 0.117 0.000 1.115 123 N HN 0.353 nan 8.380 nan 0.000 0.492 124 S N 1.915 117.614 115.700 -0.001 0.000 2.593 124 S HA 0.127 4.596 4.470 -0.002 0.000 0.217 124 S C 0.829 175.431 174.600 0.004 0.000 0.966 124 S CA -0.165 58.032 58.200 -0.004 0.000 0.914 124 S CB 0.320 63.509 63.200 -0.019 0.000 0.776 124 S HN 0.410 nan 8.310 nan 0.000 0.523 125 R N 2.848 123.356 120.500 0.015 0.000 2.522 125 R HA 0.187 4.526 4.340 -0.002 0.000 0.284 125 R C -0.018 176.291 176.300 0.016 0.000 1.032 125 R CA 0.505 56.616 56.100 0.018 0.000 1.049 125 R CB 0.319 30.637 30.300 0.030 0.000 0.956 125 R HN 0.480 nan 8.270 nan 0.000 0.422 126 T N -0.542 114.019 114.554 0.011 0.000 2.925 126 T HA 0.357 4.706 4.350 -0.002 0.000 0.285 126 T C 1.312 176.019 174.700 0.011 0.000 1.021 126 T CA -0.568 61.537 62.100 0.009 0.000 1.042 126 T CB 1.961 70.832 68.868 0.004 0.000 1.037 126 T HN 0.568 nan 8.240 nan 0.000 0.481 127 A N 1.592 124.419 122.820 0.011 0.000 1.948 127 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 127 A C 1.901 179.491 177.584 0.010 0.000 1.177 127 A CA 1.872 53.916 52.037 0.012 0.000 0.636 127 A CB -0.934 18.072 19.000 0.010 0.000 0.815 127 A HN 0.928 nan 8.150 nan 0.000 0.449 128 D N -0.115 120.290 120.400 0.008 0.000 2.123 128 D HA -0.216 4.423 4.640 -0.002 0.000 0.196 128 D C 1.967 178.272 176.300 0.008 0.000 0.992 128 D CA 1.658 55.662 54.000 0.006 0.000 0.833 128 D CB -0.660 40.142 40.800 0.004 0.000 0.954 128 D HN 0.687 nan 8.370 nan 0.000 0.455 129 Q N 0.334 120.140 119.800 0.009 0.000 2.124 129 Q HA 0.159 4.498 4.340 -0.002 0.000 0.202 129 Q C 1.175 177.183 176.000 0.013 0.000 0.977 129 Q CA 1.141 56.951 55.803 0.010 0.000 0.850 129 Q CB 0.181 28.926 28.738 0.011 0.000 0.901 129 Q HN 0.375 nan 8.270 nan 0.000 0.429 130 G N -0.275 108.534 108.800 0.015 0.000 2.293 130 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.282 130 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.282 130 G C -0.900 174.014 174.900 0.022 0.000 1.299 130 G CA -0.513 44.598 45.100 0.017 0.000 1.018 130 G HN 0.137 nan 8.290 nan 0.000 0.478 131 T N -0.285 114.284 114.554 0.025 0.000 2.829 131 T HA 0.574 4.923 4.350 -0.002 0.000 0.282 131 T C 0.232 174.953 174.700 0.035 0.000 0.990 131 T CA -0.675 61.443 62.100 0.031 0.000 1.028 131 T CB 1.121 70.007 68.868 0.031 0.000 0.951 131 T HN 0.665 nan 8.240 nan 0.000 0.460 132 N N 2.544 121.270 118.700 0.043 0.000 2.357 132 N HA 0.032 4.771 4.740 -0.002 0.000 0.257 132 N C -0.133 175.405 175.510 0.047 0.000 1.250 132 N CA 0.148 53.227 53.050 0.050 0.000 0.862 132 N CB 0.605 39.129 38.487 0.060 0.000 1.066 132 N HN 0.609 nan 8.380 nan 0.000 0.468 133 I N 1.694 122.290 120.570 0.044 0.000 2.363 133 I HA 0.051 4.220 4.170 -0.002 0.000 0.292 133 I C 0.644 176.788 176.117 0.044 0.000 1.075 133 I CA 0.111 61.434 61.300 0.039 0.000 1.333 133 I CB 0.240 38.260 38.000 0.032 0.000 1.415 133 I HN 0.320 nan 8.210 nan 0.000 0.502 134 Q N 4.783 124.611 119.800 0.046 0.000 2.331 134 Q HA 0.387 4.726 4.340 -0.002 0.000 0.267 134 Q C -0.712 175.310 176.000 0.037 0.000 1.006 134 Q CA -0.639 55.196 55.803 0.054 0.000 0.818 134 Q CB 1.706 30.494 28.738 0.084 0.000 1.276 134 Q HN 0.657 nan 8.270 nan 0.000 0.450 135 T N 4.836 119.409 114.554 0.031 0.000 2.898 135 T HA 0.092 4.441 4.350 -0.002 0.000 0.301 135 T C -1.837 172.862 174.700 -0.002 0.000 1.049 135 T CA -1.218 60.890 62.100 0.013 0.000 1.095 135 T CB 0.669 69.544 68.868 0.013 0.000 0.976 135 T HN 0.501 nan 8.240 nan 0.000 0.539 136 P HA -0.083 nan 4.420 nan 0.000 0.215 136 P C 1.448 178.707 177.300 -0.068 0.000 1.153 136 P CA 0.988 64.052 63.100 -0.061 0.000 0.853 136 P CB -0.071 31.590 31.700 -0.065 0.000 0.788 137 A N -0.330 122.465 122.820 -0.041 0.000 1.908 137 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 137 A C 2.380 179.956 177.584 -0.013 0.000 1.181 137 A CA 1.802 53.820 52.037 -0.031 0.000 0.627 137 A CB -1.503 17.488 19.000 -0.014 0.000 0.818 137 A HN 0.171 nan 8.150 nan 0.000 0.445 138 Q N -1.536 118.270 119.800 0.010 0.000 2.124 138 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 138 Q C 2.138 178.187 176.000 0.082 0.000 0.977 138 Q CA 1.559 57.392 55.803 0.050 0.000 0.850 138 Q CB -0.148 28.625 28.738 0.059 0.000 0.901 138 Q HN 0.753 nan 8.270 nan 0.000 0.429 139 M N -0.765 118.848 119.600 0.021 0.000 2.254 139 M HA -0.095 4.384 4.480 -0.002 0.000 0.265 139 M C 1.890 177.999 176.300 -0.318 0.000 1.066 139 M CA 1.155 56.408 55.300 -0.078 0.000 1.123 139 M CB 0.025 32.556 32.600 -0.114 0.000 1.388 139 M HN 0.252 nan 8.290 nan 0.000 0.425 140 A N 0.159 122.866 122.820 -0.188 0.000 2.070 140 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 140 A C 1.868 179.362 177.584 -0.150 0.000 1.159 140 A CA 1.604 53.526 52.037 -0.191 0.000 0.656 140 A CB -0.415 18.509 19.000 -0.126 0.000 0.800 140 A HN 0.420 nan 8.150 nan 0.000 0.453 141 K N -0.964 119.407 120.400 -0.049 0.000 2.032 141 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 141 K C 1.528 178.186 176.600 0.095 0.000 1.048 141 K CA 2.258 58.585 56.287 0.067 0.000 0.927 141 K CB -0.406 32.188 32.500 0.156 0.000 0.712 141 K HN 0.905 nan 8.250 nan 0.000 0.441 142 Y N -4.051 116.252 120.300 0.006 0.000 2.430 142 Y HA 0.272 4.821 4.550 -0.001 0.000 0.248 142 Y C 1.941 177.807 175.900 -0.057 0.000 1.108 142 Y CA -0.297 57.824 58.100 0.035 0.000 1.264 142 Y CB -0.512 37.928 38.460 -0.032 0.000 1.172 142 Y HN 0.088 nan 8.280 nan 0.000 0.520 143 H N 1.760 120.396 119.070 -0.724 0.000 2.321 143 H HA -0.250 4.305 4.556 -0.002 0.000 0.295 143 H C 1.918 177.040 175.328 -0.342 0.000 1.102 143 H CA 2.555 58.245 56.048 -0.597 0.000 1.266 143 H CB -0.059 29.395 29.762 -0.513 0.000 1.363 143 H HN 0.617 nan 8.280 nan 0.000 0.492 144 Q N -0.332 119.226 119.800 -0.403 0.000 2.112 144 Q HA -0.172 4.167 4.340 -0.002 0.000 0.206 144 Q C 2.146 177.928 176.000 -0.364 0.000 0.987 144 Q CA 1.947 57.489 55.803 -0.435 0.000 0.858 144 Q CB -0.125 28.285 28.738 -0.548 0.000 0.905 144 Q HN 0.390 nan 8.270 nan 0.000 0.420 145 F N 0.317 120.214 119.950 -0.088 0.000 2.325 145 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 145 F C 2.719 178.472 175.800 -0.078 0.000 1.090 145 F CA 1.111 59.075 58.000 -0.060 0.000 1.392 145 F CB -0.821 38.145 39.000 -0.057 0.000 1.053 145 F HN 0.162 nan 8.300 nan 0.000 0.521 146 S N -0.189 115.531 115.700 0.034 0.000 2.442 146 S HA -0.072 4.397 4.470 -0.002 0.000 0.236 146 S C 2.259 176.811 174.600 -0.080 0.000 1.007 146 S CA 0.879 59.062 58.200 -0.029 0.000 0.965 146 S CB -1.289 61.895 63.200 -0.028 0.000 0.773 146 S HN 0.344 nan 8.310 nan 0.000 0.504 147 G N 0.421 109.146 108.800 -0.124 0.000 2.708 147 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.210 147 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.210 147 G C 0.501 175.386 174.900 -0.026 0.000 1.141 147 G CA 0.213 45.254 45.100 -0.098 0.000 0.788 147 G HN 0.619 nan 8.290 nan 0.000 0.531 148 C N 1.510 120.817 119.300 0.012 0.000 2.648 148 C HA 0.311 4.770 4.460 -0.002 0.000 0.415 148 C C 1.954 176.967 174.990 0.038 0.000 1.366 148 C CA -0.769 58.275 59.018 0.042 0.000 1.756 148 C CB -0.870 26.919 27.740 0.083 0.000 2.549 148 C HN 0.546 nan 8.230 nan 0.000 0.597 149 I N 3.006 123.595 120.570 0.031 0.000 3.806 149 I HA 0.226 4.395 4.170 -0.002 0.000 0.321 149 I C 0.559 176.708 176.117 0.054 0.000 1.315 149 I CA 0.025 61.342 61.300 0.028 0.000 1.148 149 I CB -0.740 37.263 38.000 0.004 0.000 1.028 149 I HN 0.739 nan 8.210 nan 0.000 0.415 150 N N 0.769 119.541 118.700 0.120 0.000 2.678 150 N HA -0.272 4.467 4.740 -0.002 0.000 0.249 150 N C 1.393 176.915 175.510 0.021 0.000 1.119 150 N CA 1.287 54.491 53.050 0.256 0.000 0.718 150 N CB -2.402 36.264 38.487 0.299 0.000 1.060 150 N HN 0.903 nan 8.380 nan 0.000 0.552 151 C N -2.522 116.738 119.300 -0.068 0.000 2.413 151 C HA 0.229 4.688 4.460 -0.002 0.000 0.276 151 C C 2.127 176.909 174.990 -0.347 0.000 1.248 151 C CA 1.129 60.050 59.018 -0.162 0.000 1.742 151 C CB -1.038 26.641 27.740 -0.101 0.000 2.017 151 C HN 1.136 nan 8.230 nan 0.000 0.481 152 G N 0.324 108.877 108.800 -0.412 0.000 2.144 152 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 152 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 152 G C 0.544 175.369 174.900 -0.126 0.000 0.988 152 G CA 0.343 45.093 45.100 -0.584 0.000 0.659 152 G HN 0.580 nan 8.290 nan 0.000 0.522 153 L N 0.484 121.660 121.223 -0.078 0.000 2.083 153 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 153 L C 3.338 180.191 176.870 -0.027 0.000 1.083 153 L CA 2.357 57.167 54.840 -0.049 0.000 0.752 153 L CB -0.795 41.214 42.059 -0.084 0.000 0.899 153 L HN 0.711 nan 8.230 nan 0.000 0.433 154 C N -1.560 117.740 119.300 0.000 0.000 2.401 154 C HA -0.237 4.222 4.460 -0.002 0.000 0.276 154 C C 2.490 177.421 174.990 -0.097 0.000 1.233 154 C CA 0.086 59.068 59.018 -0.060 0.000 1.753 154 C CB -1.737 25.957 27.740 -0.077 0.000 2.029 154 C HN 0.422 nan 8.230 nan 0.000 0.478 155 Y N 2.116 122.276 120.300 -0.233 0.000 2.333 155 Y HA 0.055 4.604 4.550 -0.002 0.000 0.290 155 Y C 2.729 178.467 175.900 -0.271 0.000 1.144 155 Y CA 1.303 59.135 58.100 -0.446 0.000 1.228 155 Y CB -0.757 37.301 38.460 -0.670 0.000 0.985 155 Y HN 0.386 nan 8.280 nan 0.000 0.542 156 A N -0.943 121.901 122.820 0.039 0.000 2.132 156 A HA 0.291 4.610 4.320 -0.002 0.000 0.213 156 A C 2.219 179.863 177.584 0.099 0.000 1.154 156 A CA 0.954 53.034 52.037 0.072 0.000 0.753 156 A CB -0.596 18.467 19.000 0.105 0.000 0.826 156 A HN 0.311 nan 8.150 nan 0.000 0.469 157 A N -1.411 121.444 122.820 0.058 0.000 1.997 157 A HA 0.135 4.454 4.320 -0.002 0.000 0.212 157 A C 1.274 179.020 177.584 0.269 0.000 1.178 157 A CA 0.701 52.825 52.037 0.146 0.000 0.698 157 A CB -0.850 18.005 19.000 -0.242 0.000 0.842 157 A HN 0.617 nan 8.150 nan 0.000 0.458 158 C N 2.194 121.575 119.300 0.136 0.000 2.555 158 C HA 0.437 4.896 4.460 -0.002 0.000 0.385 158 C C -0.884 174.244 174.990 0.231 0.000 1.296 158 C CA -1.298 57.824 59.018 0.173 0.000 1.757 158 C CB 0.347 28.145 27.740 0.096 0.000 2.445 158 C HN 0.420 nan 8.230 nan 0.000 0.571 159 P HA -0.070 nan 4.420 nan 0.000 0.219 159 P C 1.436 178.815 177.300 0.131 0.000 1.154 159 P CA 1.177 64.365 63.100 0.146 0.000 0.826 159 P CB -0.012 31.747 31.700 0.098 0.000 0.795 160 Q N -0.755 119.127 119.800 0.136 0.000 2.096 160 Q HA -0.179 4.159 4.340 -0.002 0.000 0.204 160 Q C 2.073 178.173 176.000 0.166 0.000 0.982 160 Q CA 1.402 57.246 55.803 0.068 0.000 0.850 160 Q CB -1.353 27.343 28.738 -0.071 0.000 0.901 160 Q HN 0.328 nan 8.270 nan 0.000 0.422 161 F N 0.944 121.053 119.950 0.266 0.000 2.134 161 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 161 F C 2.087 177.940 175.800 0.088 0.000 1.097 161 F CA 1.680 59.866 58.000 0.310 0.000 1.264 161 F CB -0.504 38.613 39.000 0.195 0.000 1.001 161 F HN 0.095 nan 8.300 nan 0.000 0.479 162 G N 1.059 109.904 108.800 0.076 0.000 2.440 162 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 162 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 162 G C 1.765 176.573 174.900 -0.153 0.000 1.154 162 G CA 1.145 46.194 45.100 -0.085 0.000 0.767 162 G HN 0.443 nan 8.290 nan 0.000 0.552 163 L N -0.037 121.138 121.223 -0.079 0.000 2.072 163 L HA 0.046 4.385 4.340 -0.002 0.000 0.205 163 L C 0.894 177.693 176.870 -0.118 0.000 1.079 163 L CA 0.746 55.538 54.840 -0.080 0.000 0.752 163 L CB -0.185 41.848 42.059 -0.043 0.000 0.906 163 L HN 0.274 nan 8.230 nan 0.000 0.436 164 N N -0.431 118.187 118.700 -0.137 0.000 2.573 164 N HA 0.188 4.927 4.740 -0.002 0.000 0.262 164 N C -2.272 173.079 175.510 -0.265 0.000 1.029 164 N CA -2.130 50.838 53.050 -0.137 0.000 0.882 164 N CB 1.756 40.210 38.487 -0.056 0.000 1.204 164 N HN -0.244 nan 8.380 nan 0.000 0.519 165 P HA -0.014 nan 4.420 nan 0.000 0.222 165 P C 0.242 177.274 177.300 -0.446 0.000 1.147 165 P CA 1.046 63.754 63.100 -0.653 0.000 0.790 165 P CB 0.376 31.794 31.700 -0.470 0.000 0.780 166 E N -1.823 118.291 120.200 -0.144 0.000 2.478 166 E HA -0.068 4.281 4.350 -0.002 0.000 0.198 166 E C 0.418 177.233 176.600 0.358 0.000 1.046 166 E CA -0.176 56.273 56.400 0.082 0.000 0.870 166 E CB -0.356 29.404 29.700 0.100 0.000 0.818 166 E HN 0.178 nan 8.360 nan 0.000 0.527 167 F N 1.959 122.014 119.950 0.175 0.000 2.578 167 F HA -0.009 4.517 4.527 -0.002 0.000 0.381 167 F C 1.150 177.252 175.800 0.503 0.000 1.069 167 F CA -1.075 57.097 58.000 0.286 0.000 1.231 167 F CB 0.381 39.535 39.000 0.255 0.000 1.086 167 F HN -0.084 nan 8.300 nan 0.000 0.564 168 I N 3.441 124.221 120.570 0.350 0.000 2.676 168 I HA 0.264 4.433 4.170 -0.002 0.000 0.259 168 I C 0.970 176.992 176.117 -0.160 0.000 1.194 168 I CA 0.793 62.164 61.300 0.119 0.000 1.473 168 I CB -0.976 37.075 38.000 0.084 0.000 1.096 168 I HN 0.822 nan 8.210 nan 0.000 0.443 169 G N 1.142 109.309 108.800 -1.055 0.000 2.712 169 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.683 169 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.683 169 G C -2.325 172.073 174.900 -0.837 0.000 1.320 169 G CA -0.347 43.903 45.100 -1.416 0.000 0.847 169 G HN 0.100 nan 8.290 nan 0.000 0.553 170 P HA 0.032 nan 4.420 nan 0.000 0.214 170 P C 2.326 179.564 177.300 -0.103 0.000 1.162 170 P CA 2.954 65.848 63.100 -0.344 0.000 0.874 170 P CB -0.149 31.355 31.700 -0.326 0.000 0.784 171 A N 0.406 123.303 122.820 0.127 0.000 1.873 171 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 171 A C 2.425 180.088 177.584 0.133 0.000 1.193 171 A CA 2.785 55.001 52.037 0.298 0.000 0.629 171 A CB -1.763 17.671 19.000 0.724 0.000 0.826 171 A HN 0.201 nan 8.150 nan 0.000 0.447 172 A N 0.038 122.926 122.820 0.114 0.000 1.883 172 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 172 A C 2.089 179.650 177.584 -0.039 0.000 1.186 172 A CA 1.760 53.781 52.037 -0.027 0.000 0.624 172 A CB -0.637 18.332 19.000 -0.053 0.000 0.822 172 A HN 0.497 nan 8.150 nan 0.000 0.444 173 I N 0.001 120.534 120.570 -0.061 0.000 2.226 173 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 173 I C 2.521 178.597 176.117 -0.069 0.000 1.100 173 I CA 2.097 63.348 61.300 -0.082 0.000 1.374 173 I CB -1.959 35.969 38.000 -0.121 0.000 1.057 173 I HN 0.296 nan 8.210 nan 0.000 0.413 174 T N 1.820 116.338 114.554 -0.060 0.000 2.684 174 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 174 T C 2.016 176.712 174.700 -0.007 0.000 1.036 174 T CA 1.181 63.247 62.100 -0.057 0.000 1.148 174 T CB -0.538 68.337 68.868 0.011 0.000 0.863 174 T HN 0.134 nan 8.240 nan 0.000 0.436 175 L N 1.396 122.630 121.223 0.019 0.000 2.012 175 L HA -0.024 4.315 4.340 -0.002 0.000 0.210 175 L C 2.718 179.628 176.870 0.067 0.000 1.073 175 L CA 1.917 56.779 54.840 0.036 0.000 0.748 175 L CB -1.075 41.006 42.059 0.037 0.000 0.891 175 L HN 0.269 nan 8.230 nan 0.000 0.431 176 A N -1.567 121.279 122.820 0.044 0.000 1.908 176 A HA -0.328 3.991 4.320 -0.002 0.000 0.218 176 A C 2.307 179.936 177.584 0.075 0.000 1.181 176 A CA 1.966 54.032 52.037 0.050 0.000 0.627 176 A CB -1.037 17.958 19.000 -0.010 0.000 0.818 176 A HN 0.684 nan 8.150 nan 0.000 0.445 177 H N -0.130 118.878 119.070 -0.103 0.000 2.457 177 H HA -0.044 4.511 4.556 -0.002 0.000 0.294 177 H C 2.072 177.345 175.328 -0.092 0.000 1.064 177 H CA 1.590 57.547 56.048 -0.153 0.000 1.330 177 H CB -0.250 29.320 29.762 -0.321 0.000 1.395 177 H HN 0.518 nan 8.280 nan 0.000 0.541 178 R N -0.780 119.653 120.500 -0.112 0.000 2.083 178 R HA -0.192 4.146 4.340 -0.002 0.000 0.237 178 R C 1.456 177.557 176.300 -0.331 0.000 1.137 178 R CA 1.919 57.917 56.100 -0.169 0.000 0.951 178 R CB -0.445 29.738 30.300 -0.194 0.000 0.851 178 R HN 0.368 nan 8.270 nan 0.000 0.434 179 Y N 0.605 120.810 120.300 -0.159 0.000 2.176 179 Y HA -0.025 4.524 4.550 -0.001 0.000 0.291 179 Y C 2.215 178.002 175.900 -0.188 0.000 1.122 179 Y CA 1.341 59.316 58.100 -0.209 0.000 1.128 179 Y CB -0.573 37.784 38.460 -0.173 0.000 1.005 179 Y HN 0.159 nan 8.280 nan 0.000 0.509 180 N N -0.076 118.654 118.700 0.050 0.000 2.322 180 N HA -0.175 4.564 4.740 -0.002 0.000 0.189 180 N C 1.544 177.045 175.510 -0.016 0.000 1.012 180 N CA 1.285 54.344 53.050 0.016 0.000 0.880 180 N CB -0.081 38.437 38.487 0.053 0.000 0.967 180 N HN 0.262 nan 8.380 nan 0.000 0.439 181 E N 0.008 120.168 120.200 -0.067 0.000 2.431 181 E HA 0.013 4.362 4.350 -0.002 0.000 0.200 181 E C -0.484 176.038 176.600 -0.131 0.000 0.995 181 E CA -0.028 56.331 56.400 -0.068 0.000 0.915 181 E CB -0.023 29.599 29.700 -0.129 0.000 0.930 181 E HN 0.247 nan 8.360 nan 0.000 0.496 182 D N 0.820 121.006 120.400 -0.356 0.000 2.472 182 D HA -0.071 4.568 4.640 -0.002 0.000 0.248 182 D C 1.186 177.328 176.300 -0.265 0.000 1.174 182 D CA 0.210 53.833 54.000 -0.627 0.000 0.883 182 D CB 1.151 41.540 40.800 -0.684 0.000 1.149 182 D HN -0.068 nan 8.370 nan 0.000 0.488 183 S N 4.249 119.871 115.700 -0.130 0.000 2.402 183 S HA -0.233 4.236 4.470 -0.002 0.000 0.233 183 S C 1.733 176.256 174.600 -0.129 0.000 1.030 183 S CA 1.274 59.433 58.200 -0.070 0.000 1.003 183 S CB 0.150 63.366 63.200 0.026 0.000 0.813 183 S HN 0.493 nan 8.310 nan 0.000 0.477 184 R N 1.587 122.023 120.500 -0.106 0.000 2.092 184 R HA 0.127 4.466 4.340 -0.002 0.000 0.231 184 R C 0.906 177.122 176.300 -0.140 0.000 1.119 184 R CA 1.042 57.103 56.100 -0.064 0.000 0.970 184 R CB -0.421 29.880 30.300 0.001 0.000 0.864 184 R HN 0.532 nan 8.270 nan 0.000 0.440 185 D N 0.135 120.432 120.400 -0.172 0.000 2.414 185 D HA -0.071 4.568 4.640 -0.002 0.000 0.242 185 D C -0.046 176.051 176.300 -0.338 0.000 1.129 185 D CA 0.547 54.466 54.000 -0.136 0.000 0.885 185 D CB 0.613 41.383 40.800 -0.050 0.000 1.198 185 D HN 0.301 nan 8.370 nan 0.000 0.437 186 H N 1.719 120.790 119.070 0.002 0.000 2.885 186 H HA 0.235 4.790 4.556 -0.002 0.000 0.254 186 H C 0.493 175.817 175.328 -0.007 0.000 1.185 186 H CA -0.132 55.917 56.048 0.002 0.000 1.029 186 H CB 1.184 30.950 29.762 0.006 0.000 1.743 186 H HN 0.498 nan 8.280 nan 0.000 0.632 187 G N 1.010 109.839 108.800 0.049 0.000 4.433 187 G HA2 0.030 3.989 3.960 -0.002 0.000 0.304 187 G HA3 0.030 3.989 3.960 -0.002 0.000 0.304 187 G C 1.271 176.154 174.900 -0.028 0.000 1.254 187 G CA -0.326 44.779 45.100 0.008 0.000 0.999 187 G HN 0.121 nan 8.290 nan 0.000 0.576 188 K N 0.649 121.043 120.400 -0.010 0.000 2.113 188 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 188 K C 2.166 178.758 176.600 -0.012 0.000 1.047 188 K CA 1.405 57.685 56.287 -0.012 0.000 0.928 188 K CB 0.120 32.623 32.500 0.004 0.000 0.716 188 K HN 0.158 nan 8.250 nan 0.000 0.446 189 K N 1.028 121.426 120.400 -0.003 0.000 2.103 189 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 189 K C 1.958 178.550 176.600 -0.013 0.000 1.048 189 K CA 1.480 57.767 56.287 -0.000 0.000 0.930 189 K CB -0.195 32.310 32.500 0.008 0.000 0.716 189 K HN 0.224 nan 8.250 nan 0.000 0.444 190 E N 0.671 120.853 120.200 -0.030 0.000 2.150 190 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 190 E C 2.001 178.567 176.600 -0.057 0.000 0.985 190 E CA 1.028 57.402 56.400 -0.044 0.000 0.814 190 E CB -0.075 29.586 29.700 -0.066 0.000 0.752 190 E HN 0.353 nan 8.360 nan 0.000 0.466 191 R N -0.163 120.295 120.500 -0.070 0.000 2.127 191 R HA 0.159 4.498 4.340 -0.002 0.000 0.217 191 R C 2.495 178.775 176.300 -0.035 0.000 1.074 191 R CA 0.605 56.663 56.100 -0.071 0.000 0.991 191 R CB -0.156 30.092 30.300 -0.087 0.000 0.895 191 R HN 0.130 nan 8.270 nan 0.000 0.450 192 M N 0.446 120.035 119.600 -0.018 0.000 2.149 192 M HA -0.144 4.335 4.480 -0.002 0.000 0.261 192 M C 2.508 178.822 176.300 0.023 0.000 1.064 192 M CA 1.687 56.988 55.300 0.002 0.000 1.102 192 M CB -0.353 32.256 32.600 0.015 0.000 1.369 192 M HN 0.247 nan 8.290 nan 0.000 0.408 193 A N -0.004 122.829 122.820 0.022 0.000 1.917 193 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 193 A C 2.077 179.691 177.584 0.049 0.000 1.182 193 A CA 1.611 53.670 52.037 0.037 0.000 0.633 193 A CB -0.680 18.334 19.000 0.023 0.000 0.819 193 A HN 0.512 nan 8.150 nan 0.000 0.448 194 Q N -0.657 119.162 119.800 0.031 0.000 2.167 194 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 194 Q C 2.179 178.209 176.000 0.050 0.000 0.970 194 Q CA 1.059 56.885 55.803 0.040 0.000 0.855 194 Q CB -0.274 28.472 28.738 0.014 0.000 0.911 194 Q HN 0.758 nan 8.270 nan 0.000 0.438 195 L N 0.746 121.983 121.223 0.024 0.000 2.072 195 L HA -0.158 4.181 4.340 -0.002 0.000 0.205 195 L C 1.710 178.604 176.870 0.041 0.000 1.079 195 L CA 0.792 55.627 54.840 -0.007 0.000 0.752 195 L CB -0.478 41.546 42.059 -0.058 0.000 0.906 195 L HN 0.144 nan 8.230 nan 0.000 0.436 196 N N -0.085 118.689 118.700 0.123 0.000 2.443 196 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 196 N C 0.966 176.674 175.510 0.330 0.000 1.037 196 N CA 0.375 53.593 53.050 0.280 0.000 0.896 196 N CB -0.315 38.303 38.487 0.219 0.000 0.959 196 N HN 0.170 nan 8.380 nan 0.000 0.442 197 S N 0.193 116.022 115.700 0.216 0.000 2.573 197 S HA -0.045 4.424 4.470 -0.002 0.000 0.277 197 S C 1.341 176.097 174.600 0.260 0.000 1.346 197 S CA -0.362 57.955 58.200 0.195 0.000 1.034 197 S CB 1.024 64.311 63.200 0.145 0.000 0.879 197 S HN 0.130 nan 8.310 nan 0.000 0.528 198 Q N 2.228 122.148 119.800 0.199 0.000 2.297 198 Q HA -0.021 4.318 4.340 -0.002 0.000 0.208 198 Q C 1.106 177.203 176.000 0.161 0.000 0.981 198 Q CA 1.684 57.594 55.803 0.177 0.000 0.876 198 Q CB -0.125 28.671 28.738 0.096 0.000 0.921 198 Q HN 0.692 nan 8.270 nan 0.000 0.446 199 N N -0.736 118.070 118.700 0.177 0.000 2.336 199 N HA 0.093 4.832 4.740 -0.002 0.000 0.189 199 N C 0.328 176.029 175.510 0.319 0.000 1.113 199 N CA 0.673 53.861 53.050 0.230 0.000 0.858 199 N CB 0.558 39.181 38.487 0.227 0.000 0.970 199 N HN 0.266 nan 8.380 nan 0.000 0.471 200 G N 0.152 109.091 108.800 0.231 0.000 3.022 200 G HA2 0.159 4.118 3.960 -0.002 0.000 0.157 200 G HA3 0.159 4.118 3.960 -0.002 0.000 0.157 200 G C 1.378 176.340 174.900 0.103 0.000 1.468 200 G CA 0.302 45.508 45.100 0.176 0.000 1.058 200 G HN 0.019 nan 8.290 nan 0.000 0.581 201 V N -2.281 117.535 119.914 -0.163 0.000 2.380 201 V HA -0.195 3.924 4.120 -0.002 0.000 0.251 201 V C 2.176 178.027 176.094 -0.406 0.000 1.063 201 V CA 2.059 64.123 62.300 -0.393 0.000 1.055 201 V CB -1.125 30.244 31.823 -0.758 0.000 0.657 201 V HN 0.620 nan 8.190 nan 0.000 0.455 202 W N 0.365 121.654 121.300 -0.019 0.000 2.848 202 W HA 0.177 4.836 4.660 -0.002 0.000 0.241 202 W C 2.641 179.078 176.519 -0.136 0.000 1.289 202 W CA 0.593 57.902 57.345 -0.060 0.000 1.396 202 W CB -0.267 29.174 29.460 -0.031 0.000 1.138 202 W HN 0.288 nan 8.180 nan 0.000 0.677 203 S N -0.704 114.933 115.700 -0.105 0.000 2.556 203 S HA 0.027 4.496 4.470 -0.002 0.000 0.216 203 S C 0.561 174.834 174.600 -0.545 0.000 0.970 203 S CA -0.453 57.499 58.200 -0.412 0.000 0.912 203 S CB -0.377 62.378 63.200 -0.740 0.000 0.790 203 S HN 0.159 nan 8.310 nan 0.000 0.504 204 C N 3.506 122.623 119.300 -0.304 0.000 2.464 204 C HA 0.505 4.964 4.460 -0.002 0.000 0.370 204 C C 1.808 176.777 174.990 -0.035 0.000 1.267 204 C CA 0.020 58.946 59.018 -0.153 0.000 1.781 204 C CB -0.497 27.184 27.740 -0.099 0.000 2.431 204 C HN 0.631 nan 8.230 nan 0.000 0.556 205 T N 2.377 116.936 114.554 0.008 0.000 3.206 205 T HA 0.163 4.512 4.350 -0.002 0.000 0.253 205 T C 0.661 175.488 174.700 0.210 0.000 1.042 205 T CA -0.285 61.867 62.100 0.086 0.000 0.931 205 T CB -0.675 68.224 68.868 0.051 0.000 1.029 205 T HN 0.955 nan 8.240 nan 0.000 0.564 206 F N 0.890 120.850 119.950 0.017 0.000 2.969 206 F HA -0.300 4.226 4.527 -0.001 0.000 0.273 206 F C 0.789 176.614 175.800 0.042 0.000 0.986 206 F CA -0.606 57.413 58.000 0.031 0.000 0.926 206 F CB -1.315 37.701 39.000 0.027 0.000 0.887 206 F HN 0.103 nan 8.300 nan 0.000 0.816 207 V N 0.843 120.952 119.914 0.325 0.000 2.427 207 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 207 V C 2.120 178.404 176.094 0.316 0.000 1.051 207 V CA 2.185 64.626 62.300 0.234 0.000 1.048 207 V CB -0.760 31.166 31.823 0.171 0.000 0.666 207 V HN 1.135 nan 8.190 nan 0.000 0.456 208 G N -1.506 107.547 108.800 0.421 0.000 2.153 208 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.252 208 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.252 208 G C 0.601 175.702 174.900 0.335 0.000 0.994 208 G CA 0.652 46.013 45.100 0.436 0.000 0.698 208 G HN 0.502 nan 8.290 nan 0.000 0.521 209 Y N 0.701 121.078 120.300 0.128 0.000 2.475 209 Y HA 0.034 4.583 4.550 -0.002 0.000 0.289 209 Y C 2.881 178.823 175.900 0.069 0.000 1.121 209 Y CA 0.986 59.139 58.100 0.089 0.000 1.257 209 Y CB -0.713 37.791 38.460 0.074 0.000 1.026 209 Y HN 0.780 nan 8.280 nan 0.000 0.555 210 C N -1.750 117.601 119.300 0.085 0.000 2.401 210 C HA -0.173 4.286 4.460 -0.002 0.000 0.276 210 C C 2.766 177.738 174.990 -0.030 0.000 1.233 210 C CA 1.426 60.427 59.018 -0.028 0.000 1.753 210 C CB -1.441 26.288 27.740 -0.018 0.000 2.029 210 C HN 0.455 nan 8.230 nan 0.000 0.478 211 S N 0.717 116.446 115.700 0.049 0.000 2.387 211 S HA -0.099 4.370 4.470 -0.002 0.000 0.226 211 S C 1.901 176.531 174.600 0.051 0.000 1.026 211 S CA 1.582 59.823 58.200 0.068 0.000 0.972 211 S CB -0.460 62.821 63.200 0.135 0.000 0.814 211 S HN 0.739 nan 8.310 nan 0.000 0.477 212 E N 1.350 121.587 120.200 0.062 0.000 2.077 212 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 212 E C 1.887 178.454 176.600 -0.055 0.000 0.989 212 E CA 1.548 57.989 56.400 0.068 0.000 0.800 212 E CB -0.160 29.683 29.700 0.238 0.000 0.746 212 E HN 0.456 nan 8.360 nan 0.000 0.452 213 V N -1.837 117.941 119.914 -0.227 0.000 3.354 213 V HA 0.172 4.291 4.120 -0.002 0.000 0.258 213 V C 1.358 177.352 176.094 -0.167 0.000 1.159 213 V CA 0.068 62.223 62.300 -0.241 0.000 1.125 213 V CB -0.866 30.709 31.823 -0.414 0.000 0.774 213 V HN 0.271 nan 8.190 nan 0.000 0.464 214 C N 4.806 124.017 119.300 -0.148 0.000 2.592 214 C HA 0.261 4.720 4.460 -0.002 0.000 0.408 214 C C 0.128 174.932 174.990 -0.309 0.000 1.436 214 C CA -0.225 58.694 59.018 -0.164 0.000 1.595 214 C CB 0.389 28.064 27.740 -0.108 0.000 2.487 214 C HN 0.559 nan 8.230 nan 0.000 0.610 215 P HA 0.023 nan 4.420 nan 0.000 0.240 215 P C 0.696 177.738 177.300 -0.431 0.000 1.190 215 P CA 1.026 63.920 63.100 -0.343 0.000 0.781 215 P CB 0.084 31.699 31.700 -0.142 0.000 0.931 216 K N -0.798 119.417 120.400 -0.309 0.000 2.372 216 K HA 0.081 4.400 4.320 -0.002 0.000 0.200 216 K C -0.252 176.311 176.600 -0.060 0.000 1.022 216 K CA -0.290 55.919 56.287 -0.131 0.000 1.125 216 K CB -0.750 31.718 32.500 -0.052 0.000 0.855 216 K HN 0.257 nan 8.250 nan 0.000 0.524 217 H N -1.124 117.948 119.070 0.004 0.000 2.680 217 H HA -0.115 4.440 4.556 -0.002 0.000 0.328 217 H C 0.906 176.230 175.328 -0.007 0.000 1.139 217 H CA 0.265 56.315 56.048 0.003 0.000 1.124 217 H CB -2.063 27.698 29.762 -0.001 0.000 1.584 217 H HN -0.098 nan 8.280 nan 0.000 0.410 218 V N -0.626 119.321 119.914 0.054 0.000 2.825 218 V HA -0.047 4.072 4.120 -0.002 0.000 0.246 218 V C 1.362 177.551 176.094 0.158 0.000 1.068 218 V CA 0.974 63.319 62.300 0.076 0.000 1.088 218 V CB 0.042 31.922 31.823 0.094 0.000 0.733 218 V HN 0.833 nan 8.190 nan 0.000 0.468 219 D N -0.434 120.062 120.400 0.160 0.000 2.737 219 D HA -0.117 4.521 4.640 -0.002 0.000 0.243 219 D C -1.478 174.983 176.300 0.267 0.000 1.109 219 D CA 0.781 54.910 54.000 0.215 0.000 0.702 219 D CB -0.389 40.554 40.800 0.237 0.000 1.068 219 D HN 0.316 nan 8.370 nan 0.000 0.432 220 P HA -0.201 nan 4.420 nan 0.000 0.215 220 P C 1.409 178.685 177.300 -0.040 0.000 1.153 220 P CA 2.047 65.180 63.100 0.055 0.000 0.853 220 P CB -0.011 31.697 31.700 0.014 0.000 0.788 221 A N 0.572 123.368 122.820 -0.041 0.000 1.940 221 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 221 A C 2.467 179.881 177.584 -0.284 0.000 1.176 221 A CA 2.384 54.301 52.037 -0.200 0.000 0.631 221 A CB -1.557 17.387 19.000 -0.093 0.000 0.814 221 A HN 0.254 nan 8.150 nan 0.000 0.446 222 A N -0.624 122.172 122.820 -0.039 0.000 2.066 222 A HA 0.312 4.631 4.320 -0.002 0.000 0.218 222 A C 2.371 179.921 177.584 -0.057 0.000 1.157 222 A CA 1.628 53.684 52.037 0.033 0.000 0.670 222 A CB -0.698 18.448 19.000 0.242 0.000 0.804 222 A HN 0.908 nan 8.150 nan 0.000 0.453 223 A N 0.537 123.254 122.820 -0.170 0.000 1.854 223 A HA -0.032 4.287 4.320 -0.002 0.000 0.214 223 A C 2.045 179.357 177.584 -0.453 0.000 1.192 223 A CA 1.359 53.126 52.037 -0.449 0.000 0.611 223 A CB -0.667 18.025 19.000 -0.514 0.000 0.832 223 A HN 0.456 nan 8.150 nan 0.000 0.442 224 I N -0.350 120.008 120.570 -0.352 0.000 2.145 224 I HA -0.358 3.811 4.170 -0.002 0.000 0.244 224 I C 2.761 178.634 176.117 -0.407 0.000 1.075 224 I CA 1.570 62.654 61.300 -0.360 0.000 1.332 224 I CB -0.541 37.284 38.000 -0.292 0.000 1.033 224 I HN 0.336 nan 8.210 nan 0.000 0.410 225 Q N 0.407 119.973 119.800 -0.390 0.000 2.096 225 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 225 Q C 2.220 178.081 176.000 -0.232 0.000 0.982 225 Q CA 1.767 57.394 55.803 -0.293 0.000 0.850 225 Q CB -0.408 28.195 28.738 -0.226 0.000 0.901 225 Q HN 0.553 nan 8.270 nan 0.000 0.422 226 Q N -0.627 119.020 119.800 -0.255 0.000 2.124 226 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 226 Q C 1.976 177.731 176.000 -0.409 0.000 0.977 226 Q CA 1.630 57.278 55.803 -0.259 0.000 0.850 226 Q CB -0.526 28.076 28.738 -0.227 0.000 0.901 226 Q HN 0.527 nan 8.270 nan 0.000 0.429 227 G N 0.458 108.912 108.800 -0.576 0.000 2.421 227 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 227 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 227 G C 1.147 175.801 174.900 -0.411 0.000 1.171 227 G CA 0.834 45.619 45.100 -0.525 0.000 0.775 227 G HN 0.251 nan 8.290 nan 0.000 0.543 228 K N -0.013 120.096 120.400 -0.485 0.000 2.074 228 K HA -0.090 4.229 4.320 -0.002 0.000 0.209 228 K C 2.579 179.074 176.600 -0.176 0.000 1.048 228 K CA 1.323 57.258 56.287 -0.587 0.000 0.926 228 K CB -0.384 31.776 32.500 -0.568 0.000 0.713 228 K HN 0.231 nan 8.250 nan 0.000 0.444 229 V N 1.836 121.685 119.914 -0.108 0.000 2.287 229 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 229 V C 2.259 178.359 176.094 0.011 0.000 1.053 229 V CA 1.763 64.060 62.300 -0.005 0.000 1.027 229 V CB -0.411 31.407 31.823 -0.008 0.000 0.646 229 V HN 0.291 nan 8.190 nan 0.000 0.447 230 E N 0.163 120.335 120.200 -0.047 0.000 2.051 230 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 230 E C 2.534 179.156 176.600 0.036 0.000 0.991 230 E CA 1.695 58.089 56.400 -0.011 0.000 0.799 230 E CB -0.691 28.980 29.700 -0.050 0.000 0.748 230 E HN 0.582 nan 8.360 nan 0.000 0.449 231 S N 0.983 116.688 115.700 0.008 0.000 2.370 231 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 231 S C 2.231 177.029 174.600 0.329 0.000 1.033 231 S CA 2.216 60.495 58.200 0.131 0.000 1.011 231 S CB -0.259 62.951 63.200 0.016 0.000 0.852 231 S HN 0.326 nan 8.310 nan 0.000 0.457 232 S N 0.744 116.670 115.700 0.377 0.000 2.383 232 S HA -0.004 4.465 4.470 -0.002 0.000 0.227 232 S C 1.943 176.681 174.600 0.230 0.000 1.026 232 S CA 0.906 59.314 58.200 0.348 0.000 0.981 232 S CB -0.579 62.809 63.200 0.314 0.000 0.818 232 S HN 0.564 nan 8.310 nan 0.000 0.472 233 K N 0.670 121.171 120.400 0.169 0.000 2.147 233 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 233 K C 1.835 178.523 176.600 0.147 0.000 1.049 233 K CA 1.545 57.911 56.287 0.132 0.000 0.936 233 K CB -0.344 32.209 32.500 0.089 0.000 0.722 233 K HN 0.485 nan 8.250 nan 0.000 0.446 234 D N 0.145 120.643 120.400 0.163 0.000 2.149 234 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 234 D C 1.652 178.056 176.300 0.173 0.000 0.972 234 D CA 0.694 54.779 54.000 0.141 0.000 0.835 234 D CB -0.044 40.830 40.800 0.124 0.000 0.966 234 D HN 0.143 nan 8.370 nan 0.000 0.476 235 F N 0.626 120.625 119.950 0.081 0.000 2.102 235 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 235 F C 2.116 177.934 175.800 0.031 0.000 1.105 235 F CA 1.112 59.145 58.000 0.054 0.000 1.239 235 F CB -0.241 38.788 39.000 0.048 0.000 0.991 235 F HN 0.027 nan 8.300 nan 0.000 0.474 236 L N 0.118 121.632 121.223 0.486 0.000 1.990 236 L HA -0.263 4.075 4.340 -0.002 0.000 0.213 236 L C 2.312 179.267 176.870 0.141 0.000 1.072 236 L CA 1.750 56.776 54.840 0.310 0.000 0.755 236 L CB -0.561 41.612 42.059 0.191 0.000 0.889 236 L HN 0.215 nan 8.230 nan 0.000 0.432 237 I N 0.340 120.970 120.570 0.100 0.000 2.208 237 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 237 I C 2.676 178.798 176.117 0.008 0.000 1.097 237 I CA 1.641 62.971 61.300 0.049 0.000 1.363 237 I CB -0.647 37.382 38.000 0.047 0.000 1.051 237 I HN 0.369 nan 8.210 nan 0.000 0.413 238 A N -1.054 121.748 122.820 -0.030 0.000 1.898 238 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 238 A C 2.403 179.917 177.584 -0.116 0.000 1.181 238 A CA 2.288 54.271 52.037 -0.090 0.000 0.620 238 A CB -1.229 17.681 19.000 -0.150 0.000 0.819 238 A HN 0.389 nan 8.150 nan 0.000 0.442 239 T N 0.476 114.944 114.554 -0.142 0.000 2.778 239 T HA -0.135 4.214 4.350 -0.002 0.000 0.269 239 T C 1.400 176.080 174.700 -0.033 0.000 1.050 239 T CA 1.790 63.829 62.100 -0.102 0.000 1.137 239 T CB -0.415 68.457 68.868 0.008 0.000 0.860 239 T HN 0.460 nan 8.240 nan 0.000 0.468 240 L N 0.271 121.488 121.223 -0.010 0.000 2.607 240 L HA 0.312 4.651 4.340 -0.002 0.000 0.228 240 L C 2.081 178.947 176.870 -0.007 0.000 1.123 240 L CA 0.010 54.850 54.840 0.000 0.000 0.890 240 L CB -0.263 41.806 42.059 0.016 0.000 1.103 240 L HN 0.076 nan 8.230 nan 0.000 0.468 241 K N 2.435 122.823 120.400 -0.019 0.000 1.991 241 K HA -0.005 4.314 4.320 -0.002 0.000 0.207 241 K C -0.922 175.667 176.600 -0.018 0.000 1.045 241 K CA 1.309 57.586 56.287 -0.017 0.000 0.937 241 K CB -1.551 30.935 32.500 -0.023 0.000 0.720 241 K HN 0.084 nan 8.250 nan 0.000 0.438 242 P HA 0.080 nan 4.420 nan 0.000 0.253 242 P C -0.938 176.352 177.300 -0.018 0.000 1.459 242 P CA -0.186 62.900 63.100 -0.024 0.000 0.908 242 P CB -0.331 31.349 31.700 -0.033 0.000 1.470 243 R N 0.000 120.492 120.500 -0.014 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 243 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 243 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535