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 1azd_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE EGNLRLTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.754 122.157 120.400 0.004 0.000 2.341 2 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 2 D C -0.289 176.028 176.300 0.028 0.000 1.106 2 D CA 0.753 54.755 54.000 0.002 0.000 0.905 2 D CB 1.056 41.830 40.800 -0.045 0.000 1.202 2 D HN 0.137 nan 8.370 nan 0.000 0.426 3 T N 2.600 117.183 114.554 0.048 0.000 2.743 3 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 3 T C 0.218 174.957 174.700 0.065 0.000 0.945 3 T CA -0.448 61.696 62.100 0.073 0.000 1.030 3 T CB 0.418 69.342 68.868 0.094 0.000 0.912 3 T HN 0.121 nan 8.240 nan 0.000 0.483 4 I N 3.999 124.613 120.570 0.074 0.000 2.465 4 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 4 I C -0.382 175.814 176.117 0.131 0.000 1.014 4 I CA -0.851 60.480 61.300 0.052 0.000 1.093 4 I CB 1.977 39.882 38.000 -0.159 0.000 1.267 4 I HN 0.291 nan 8.210 nan 0.000 0.431 5 V N 5.208 125.196 119.914 0.123 0.000 2.448 5 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 5 V C 0.062 176.251 176.094 0.158 0.000 1.025 5 V CA -0.385 62.006 62.300 0.151 0.000 0.859 5 V CB 1.738 33.641 31.823 0.133 0.000 0.988 5 V HN 0.920 nan 8.190 nan 0.000 0.431 6 A N 4.266 127.210 122.820 0.205 0.000 2.587 6 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 6 A C -1.437 176.294 177.584 0.245 0.000 1.087 6 A CA -0.570 51.598 52.037 0.217 0.000 0.692 6 A CB 2.184 21.297 19.000 0.188 0.000 1.291 6 A HN 0.584 nan 8.150 nan 0.000 0.407 7 V N 2.104 122.190 119.914 0.286 0.000 2.384 7 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 7 V C -0.236 175.960 176.094 0.169 0.000 1.020 7 V CA -0.360 62.081 62.300 0.234 0.000 0.850 7 V CB 1.304 33.297 31.823 0.285 0.000 0.987 7 V HN 0.980 nan 8.190 nan 0.000 0.436 8 E N 5.256 125.516 120.200 0.100 0.000 2.166 8 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 8 E C -1.460 175.094 176.600 -0.078 0.000 0.941 8 E CA -0.970 55.455 56.400 0.042 0.000 0.784 8 E CB 1.897 31.643 29.700 0.077 0.000 1.115 8 E HN 0.340 nan 8.360 nan 0.000 0.399 9 L N 3.366 124.490 121.223 -0.165 0.000 2.270 9 L HA 0.254 4.594 4.340 -0.000 0.000 0.286 9 L C -0.560 176.233 176.870 -0.127 0.000 1.059 9 L CA -0.120 54.494 54.840 -0.377 0.000 0.839 9 L CB 0.672 42.360 42.059 -0.620 0.000 1.221 9 L HN 0.621 nan 8.230 nan 0.000 0.431 10 D N 1.241 121.568 120.400 -0.121 0.000 2.373 10 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 10 D C 0.952 177.289 176.300 0.061 0.000 1.091 10 D CA -0.110 53.803 54.000 -0.146 0.000 0.840 10 D CB 1.415 41.828 40.800 -0.645 0.000 1.060 10 D HN 0.576 nan 8.370 nan 0.000 0.502 11 T N 0.878 115.545 114.554 0.189 0.000 3.086 11 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 11 T C 0.213 175.040 174.700 0.211 0.000 1.074 11 T CA -0.135 62.099 62.100 0.223 0.000 0.988 11 T CB -0.195 68.805 68.868 0.220 0.000 0.988 11 T HN 0.347 nan 8.240 nan 0.000 0.530 12 Y N 1.944 122.277 120.300 0.056 0.000 2.362 12 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 12 Y C -3.054 172.891 175.900 0.076 0.000 1.083 12 Y CA -2.467 55.663 58.100 0.049 0.000 1.073 12 Y CB 2.384 40.849 38.460 0.008 0.000 1.211 12 Y HN -0.103 nan 8.280 nan 0.000 0.433 13 P HA 0.238 nan 4.420 nan 0.000 0.274 13 P C -1.407 175.849 177.300 -0.073 0.000 1.504 13 P CA -0.264 62.781 63.100 -0.091 0.000 1.011 13 P CB 0.185 31.802 31.700 -0.140 0.000 1.366 14 N N 1.480 120.242 118.700 0.104 0.000 2.739 14 N HA 0.029 4.769 4.740 -0.000 0.000 0.266 14 N C 1.671 177.198 175.510 0.030 0.000 1.168 14 N CA -0.099 53.018 53.050 0.111 0.000 1.055 14 N CB 0.113 38.687 38.487 0.144 0.000 1.393 14 N HN 0.369 nan 8.380 nan 0.000 0.514 15 T N -1.916 112.631 114.554 -0.013 0.000 2.881 15 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 15 T C 1.370 176.051 174.700 -0.031 0.000 1.068 15 T CA 1.128 63.200 62.100 -0.048 0.000 1.131 15 T CB -0.135 68.696 68.868 -0.062 0.000 0.871 15 T HN 0.481 nan 8.240 nan 0.000 0.479 16 D N 2.412 122.808 120.400 -0.007 0.000 2.351 16 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 16 D C 1.592 177.884 176.300 -0.013 0.000 0.968 16 D CA 0.835 54.832 54.000 -0.006 0.000 0.899 16 D CB -0.427 40.378 40.800 0.009 0.000 0.907 16 D HN 0.801 nan 8.370 nan 0.000 0.514 17 I N -5.184 115.377 120.570 -0.014 0.000 3.707 17 I HA 0.581 4.751 4.170 -0.000 0.000 0.330 17 I C 0.919 177.008 176.117 -0.046 0.000 1.572 17 I CA -0.339 60.945 61.300 -0.027 0.000 1.104 17 I CB 0.881 38.870 38.000 -0.019 0.000 1.240 17 I HN -0.005 nan 8.210 nan 0.000 0.475 18 G N 0.652 109.418 108.800 -0.057 0.000 2.148 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 18 G C -0.497 174.329 174.900 -0.125 0.000 0.993 18 G CA -0.265 44.785 45.100 -0.084 0.000 0.661 18 G HN 0.447 nan 8.290 nan 0.000 0.518 19 D N 2.197 122.527 120.400 -0.116 0.000 2.351 19 D HA 0.446 5.086 4.640 -0.000 0.000 0.251 19 D C -1.438 174.672 176.300 -0.318 0.000 1.137 19 D CA -1.066 52.811 54.000 -0.205 0.000 0.879 19 D CB 1.304 42.093 40.800 -0.019 0.000 1.181 19 D HN 0.189 nan 8.370 nan 0.000 0.448 20 P HA -0.051 nan 4.420 nan 0.000 0.264 20 P C 0.101 177.000 177.300 -0.667 0.000 1.179 20 P CA -0.087 62.590 63.100 -0.705 0.000 0.763 20 P CB 0.368 31.439 31.700 -1.048 0.000 0.806 21 S N 1.776 117.134 115.700 -0.571 0.000 3.033 21 S HA 0.147 4.617 4.470 -0.000 0.000 0.258 21 S C 0.003 174.490 174.600 -0.188 0.000 1.207 21 S CA -0.289 57.735 58.200 -0.294 0.000 1.248 21 S CB -1.527 61.581 63.200 -0.152 0.000 0.932 21 S HN 0.479 nan 8.310 nan 0.000 0.472 22 Y N -4.607 115.722 120.300 0.048 0.000 2.624 22 Y HA 0.705 5.255 4.550 -0.000 0.000 0.334 22 Y C -3.476 172.568 175.900 0.240 0.000 1.155 22 Y CA -3.713 54.438 58.100 0.084 0.000 1.046 22 Y CB -0.334 38.167 38.460 0.068 0.000 1.316 22 Y HN -0.148 nan 8.280 nan 0.000 0.457 23 P HA 0.027 nan 4.420 nan 0.000 0.259 23 P C -0.774 176.922 177.300 0.660 0.000 1.163 23 P CA 1.239 64.578 63.100 0.399 0.000 0.760 23 P CB -0.055 31.744 31.700 0.166 0.000 0.762 24 H N 2.297 121.678 119.070 0.518 0.000 3.046 24 H HA 0.510 5.066 4.556 -0.000 0.000 0.361 24 H C -0.486 174.992 175.328 0.250 0.000 1.235 24 H CA -1.212 55.091 56.048 0.426 0.000 1.146 24 H CB 0.948 30.908 29.762 0.330 0.000 1.859 24 H HN 0.259 nan 8.280 nan 0.000 0.548 25 I N -0.248 120.445 120.570 0.205 0.000 2.566 25 I HA 0.852 5.022 4.170 -0.000 0.000 0.303 25 I C -0.048 176.159 176.117 0.151 0.000 0.983 25 I CA -0.708 60.589 61.300 -0.006 0.000 1.235 25 I CB 1.819 39.727 38.000 -0.154 0.000 1.386 25 I HN 0.743 nan 8.210 nan 0.000 0.494 26 G N 4.794 113.661 108.800 0.112 0.000 2.692 26 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 26 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 26 G C -1.450 173.498 174.900 0.079 0.000 1.423 26 G CA -0.825 44.346 45.100 0.118 0.000 0.843 26 G HN 0.631 nan 8.290 nan 0.000 0.486 27 I N 1.480 122.068 120.570 0.030 0.000 2.355 27 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 27 I C -1.094 175.002 176.117 -0.036 0.000 0.999 27 I CA -0.756 60.558 61.300 0.022 0.000 1.163 27 I CB 1.846 39.844 38.000 -0.004 0.000 1.316 27 I HN 0.233 nan 8.210 nan 0.000 0.454 28 D N 7.666 128.100 120.400 0.057 0.000 2.193 28 D HA 0.438 5.078 4.640 -0.000 0.000 0.244 28 D C -0.275 176.086 176.300 0.102 0.000 1.064 28 D CA -0.175 53.860 54.000 0.059 0.000 0.845 28 D CB 2.390 43.314 40.800 0.208 0.000 1.148 28 D HN 0.167 nan 8.370 nan 0.000 0.464 29 I N 2.472 123.070 120.570 0.047 0.000 2.502 29 I HA 0.143 4.313 4.170 -0.000 0.000 0.276 29 I C 0.869 177.050 176.117 0.107 0.000 1.057 29 I CA -0.365 60.995 61.300 0.100 0.000 1.163 29 I CB 0.606 38.662 38.000 0.093 0.000 1.288 29 I HN 0.499 nan 8.210 nan 0.000 0.479 30 K N 1.080 121.604 120.400 0.207 0.000 3.584 30 K HA -0.188 4.132 4.320 -0.000 0.000 0.300 30 K C 0.465 177.170 176.600 0.176 0.000 1.285 30 K CA 1.385 57.811 56.287 0.232 0.000 1.008 30 K CB -0.614 31.963 32.500 0.129 0.000 1.271 30 K HN 0.595 nan 8.250 nan 0.000 0.447 31 S N -0.577 115.078 115.700 -0.076 0.000 2.570 31 S HA 0.435 4.905 4.470 -0.000 0.000 0.286 31 S C 0.367 174.342 174.600 -1.041 0.000 1.099 31 S CA -0.350 57.560 58.200 -0.484 0.000 0.913 31 S CB 2.356 65.408 63.200 -0.247 0.000 1.085 31 S HN 0.081 nan 8.310 nan 0.000 0.480 32 V N 3.459 122.569 119.914 -1.340 0.000 2.871 32 V HA 0.221 4.341 4.120 -0.000 0.000 0.256 32 V C 0.904 176.772 176.094 -0.376 0.000 1.082 32 V CA 1.117 62.833 62.300 -0.973 0.000 1.105 32 V CB -0.508 30.941 31.823 -0.623 0.000 0.713 32 V HN 0.759 nan 8.190 nan 0.000 0.473 33 R N 1.805 122.123 120.500 -0.303 0.000 2.441 33 R HA 0.216 4.556 4.340 -0.000 0.000 0.300 33 R C 0.502 176.707 176.300 -0.159 0.000 1.284 33 R CA -0.042 55.954 56.100 -0.175 0.000 1.069 33 R CB 0.131 30.346 30.300 -0.142 0.000 1.087 33 R HN 0.409 nan 8.270 nan 0.000 0.519 34 S N 2.690 118.318 115.700 -0.120 0.000 2.558 34 S HA -0.035 4.435 4.470 -0.000 0.000 0.291 34 S C 1.167 175.673 174.600 -0.157 0.000 1.306 34 S CA -0.320 57.813 58.200 -0.111 0.000 1.056 34 S CB 0.747 63.922 63.200 -0.041 0.000 0.836 34 S HN 0.469 nan 8.310 nan 0.000 0.504 35 K N 0.784 121.033 120.400 -0.251 0.000 2.288 35 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 35 K C 0.388 176.799 176.600 -0.315 0.000 1.048 35 K CA 0.908 56.965 56.287 -0.385 0.000 0.956 35 K CB -0.142 31.831 32.500 -0.879 0.000 0.746 35 K HN 0.521 nan 8.250 nan 0.000 0.461 36 K N -0.041 120.227 120.400 -0.221 0.000 2.589 36 K HA 0.141 4.461 4.320 -0.000 0.000 0.265 36 K C -1.250 175.340 176.600 -0.017 0.000 0.935 36 K CA -0.248 55.990 56.287 -0.082 0.000 0.850 36 K CB 1.261 33.741 32.500 -0.034 0.000 1.372 36 K HN 0.041 nan 8.250 nan 0.000 0.420 37 T N -0.340 114.231 114.554 0.029 0.000 2.716 37 T HA 0.968 5.318 4.350 -0.000 0.000 0.286 37 T C -1.071 173.705 174.700 0.127 0.000 1.052 37 T CA -0.609 61.541 62.100 0.083 0.000 1.024 37 T CB 1.643 70.532 68.868 0.036 0.000 1.349 37 T HN 0.866 nan 8.240 nan 0.000 0.525 38 A N 0.463 123.401 122.820 0.197 0.000 2.577 38 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 38 A C -0.751 177.002 177.584 0.281 0.000 1.060 38 A CA -0.958 51.197 52.037 0.195 0.000 0.697 38 A CB 1.361 20.441 19.000 0.133 0.000 1.281 38 A HN 1.018 nan 8.150 nan 0.000 0.402 39 K N 0.605 121.103 120.400 0.164 0.000 2.436 39 K HA 0.244 4.564 4.320 -0.000 0.000 0.275 39 K C -1.127 175.608 176.600 0.224 0.000 0.999 39 K CA 0.227 56.516 56.287 0.004 0.000 0.980 39 K CB 0.454 32.665 32.500 -0.483 0.000 0.919 39 K HN 0.649 nan 8.250 nan 0.000 0.484 40 W N 4.365 125.710 121.300 0.074 0.000 2.715 40 W HA 0.297 4.956 4.660 -0.000 0.000 0.331 40 W C -1.299 175.281 176.519 0.101 0.000 1.031 40 W CA -1.052 56.357 57.345 0.108 0.000 1.237 40 W CB 0.678 30.225 29.460 0.145 0.000 1.378 40 W HN 0.577 nan 8.180 nan 0.000 0.454 41 N N 6.481 125.143 118.700 -0.063 0.000 2.807 41 N HA 0.036 4.776 4.740 -0.000 0.000 0.259 41 N C 0.407 175.575 175.510 -0.570 0.000 1.149 41 N CA -0.404 52.502 53.050 -0.241 0.000 1.042 41 N CB 0.370 38.803 38.487 -0.090 0.000 1.367 41 N HN 0.217 nan 8.380 nan 0.000 0.516 42 M N 2.047 121.081 119.600 -0.945 0.000 2.327 42 M HA -0.077 4.403 4.480 -0.000 0.000 0.353 42 M C -0.178 175.819 176.300 -0.506 0.000 1.539 42 M CA 0.922 55.590 55.300 -1.053 0.000 1.039 42 M CB -0.057 32.001 32.600 -0.904 0.000 1.967 42 M HN 0.447 nan 8.290 nan 0.000 0.459 43 Q N 4.267 123.766 119.800 -0.502 0.000 2.636 43 Q HA 0.164 4.503 4.340 -0.000 0.000 0.233 43 Q C -0.505 175.305 176.000 -0.316 0.000 1.143 43 Q CA -0.390 55.053 55.803 -0.601 0.000 0.969 43 Q CB 0.269 28.233 28.738 -1.289 0.000 1.185 43 Q HN 0.679 nan 8.270 nan 0.000 0.546 44 N N 1.107 119.705 118.700 -0.169 0.000 2.301 44 N HA -0.048 4.692 4.740 -0.000 0.000 0.267 44 N C 0.901 176.383 175.510 -0.047 0.000 1.304 44 N CA 2.026 55.043 53.050 -0.055 0.000 0.851 44 N CB 0.364 38.826 38.487 -0.041 0.000 1.070 44 N HN 0.717 nan 8.380 nan 0.000 0.483 45 G N 2.425 111.233 108.800 0.014 0.000 2.234 45 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.235 45 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.235 45 G C -0.195 174.714 174.900 0.015 0.000 0.997 45 G CA 0.056 45.165 45.100 0.014 0.000 0.623 45 G HN 0.632 nan 8.290 nan 0.000 0.514 46 K N 0.701 121.098 120.400 -0.005 0.000 2.110 46 K HA 0.621 4.941 4.320 -0.000 0.000 0.263 46 K C 0.247 176.944 176.600 0.162 0.000 0.975 46 K CA -0.603 55.700 56.287 0.027 0.000 0.895 46 K CB 2.367 34.792 32.500 -0.126 0.000 1.060 46 K HN 0.114 nan 8.250 nan 0.000 0.448 47 V N 2.043 122.014 119.914 0.095 0.000 2.432 47 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 47 V C 0.899 176.874 176.094 -0.197 0.000 1.046 47 V CA -0.397 61.870 62.300 -0.055 0.000 0.945 47 V CB 0.837 32.635 31.823 -0.043 0.000 0.992 47 V HN 0.883 nan 8.190 nan 0.000 0.471 48 G N 3.397 111.691 108.800 -0.844 0.000 2.601 48 G HA2 0.717 4.677 3.960 -0.000 0.000 0.317 48 G HA3 0.717 4.677 3.960 -0.000 0.000 0.317 48 G C -0.698 173.634 174.900 -0.948 0.000 1.246 48 G CA -0.501 43.851 45.100 -1.247 0.000 1.012 48 G HN 0.586 nan 8.290 nan 0.000 0.494 49 T N -0.236 114.014 114.554 -0.507 0.000 2.991 49 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 49 T C -0.497 174.002 174.700 -0.335 0.000 1.015 49 T CA -0.144 61.748 62.100 -0.347 0.000 1.007 49 T CB 1.603 70.290 68.868 -0.302 0.000 1.034 49 T HN 0.966 nan 8.240 nan 0.000 0.446 50 A N 3.104 125.587 122.820 -0.563 0.000 2.318 50 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 50 A C -0.786 176.450 177.584 -0.579 0.000 1.159 50 A CA -0.752 50.923 52.037 -0.602 0.000 0.799 50 A CB 0.705 19.154 19.000 -0.918 0.000 1.194 50 A HN 0.888 nan 8.150 nan 0.000 0.479 51 H N 2.391 121.358 119.070 -0.173 0.000 2.511 51 H HA 0.474 5.030 4.556 -0.000 0.000 0.328 51 H C -1.106 174.192 175.328 -0.050 0.000 1.044 51 H CA -0.220 55.774 56.048 -0.091 0.000 1.212 51 H CB 1.514 31.239 29.762 -0.062 0.000 1.428 51 H HN 0.496 nan 8.280 nan 0.000 0.483 52 I N 4.303 124.925 120.570 0.087 0.000 2.460 52 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 52 I C 0.088 176.260 176.117 0.093 0.000 0.989 52 I CA -0.223 61.139 61.300 0.103 0.000 1.173 52 I CB 1.445 39.507 38.000 0.104 0.000 1.338 52 I HN 0.377 nan 8.210 nan 0.000 0.456 53 I N 5.544 126.140 120.570 0.044 0.000 2.722 53 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 53 I C -1.485 174.532 176.117 -0.167 0.000 1.161 53 I CA -0.901 60.350 61.300 -0.080 0.000 1.032 53 I CB 2.290 40.241 38.000 -0.082 0.000 1.244 53 I HN 0.441 nan 8.210 nan 0.000 0.421 54 Y N 4.663 124.625 120.300 -0.563 0.000 2.558 54 Y HA 0.541 5.091 4.550 -0.000 0.000 0.333 54 Y C -1.743 173.889 175.900 -0.447 0.000 1.125 54 Y CA -0.908 56.838 58.100 -0.589 0.000 1.039 54 Y CB 1.986 39.829 38.460 -1.027 0.000 1.331 54 Y HN 0.775 nan 8.280 nan 0.000 0.456 55 N N 0.247 118.259 118.700 -1.146 0.000 2.367 55 N HA 0.336 5.076 4.740 -0.000 0.000 0.278 55 N C -0.796 174.195 175.510 -0.865 0.000 1.117 55 N CA -0.272 52.328 53.050 -0.749 0.000 0.867 55 N CB 1.852 40.101 38.487 -0.396 0.000 1.649 55 N HN 0.431 nan 8.380 nan 0.000 0.479 56 S N 0.073 115.509 115.700 -0.439 0.000 2.562 56 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 56 S C 1.162 175.657 174.600 -0.176 0.000 0.975 56 S CA 0.478 58.534 58.200 -0.239 0.000 0.918 56 S CB -0.333 62.863 63.200 -0.007 0.000 0.772 56 S HN 0.388 nan 8.310 nan 0.000 0.531 57 V N 1.911 121.710 119.914 -0.192 0.000 2.302 57 V HA 0.104 4.224 4.120 -0.000 0.000 0.243 57 V C 2.854 178.862 176.094 -0.144 0.000 1.036 57 V CA 1.763 63.983 62.300 -0.134 0.000 1.020 57 V CB -1.502 30.252 31.823 -0.115 0.000 0.657 57 V HN 0.606 nan 8.190 nan 0.000 0.453 58 G N -1.107 107.577 108.800 -0.193 0.000 2.448 58 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 58 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 58 G C 0.822 175.626 174.900 -0.160 0.000 1.135 58 G CA 0.393 45.394 45.100 -0.166 0.000 0.784 58 G HN 0.542 nan 8.290 nan 0.000 0.543 59 K N -0.669 119.593 120.400 -0.231 0.000 3.148 59 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 59 K C 0.101 176.695 176.600 -0.010 0.000 0.996 59 K CA 0.603 56.826 56.287 -0.106 0.000 0.737 59 K CB -0.931 31.553 32.500 -0.027 0.000 1.308 59 K HN 0.513 nan 8.250 nan 0.000 0.470 60 R N 1.488 121.953 120.500 -0.058 0.000 2.500 60 R HA 0.255 4.595 4.340 -0.000 0.000 0.299 60 R C -1.250 175.129 176.300 0.132 0.000 1.038 60 R CA -0.881 55.239 56.100 0.034 0.000 0.903 60 R CB 0.877 31.158 30.300 -0.031 0.000 1.177 60 R HN 0.130 nan 8.270 nan 0.000 0.455 61 L N 3.438 124.831 121.223 0.283 0.000 2.290 61 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 61 L C -1.161 175.821 176.870 0.187 0.000 1.078 61 L CA 0.590 55.606 54.840 0.294 0.000 0.815 61 L CB 1.505 43.746 42.059 0.303 0.000 1.162 61 L HN 0.600 nan 8.230 nan 0.000 0.435 62 S N 3.617 119.393 115.700 0.126 0.000 2.568 62 S HA 0.984 5.454 4.470 -0.000 0.000 0.293 62 S C -0.831 173.824 174.600 0.093 0.000 1.089 62 S CA -0.377 57.879 58.200 0.094 0.000 0.945 62 S CB 1.829 65.056 63.200 0.045 0.000 1.077 62 S HN 0.997 nan 8.310 nan 0.000 0.485 63 A N 1.195 124.062 122.820 0.079 0.000 2.515 63 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 63 A C -1.403 176.202 177.584 0.035 0.000 1.059 63 A CA -0.768 51.307 52.037 0.063 0.000 0.698 63 A CB 1.278 20.318 19.000 0.067 0.000 1.289 63 A HN 0.788 nan 8.150 nan 0.000 0.404 64 V N 0.489 120.420 119.914 0.029 0.000 2.760 64 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 64 V C -0.616 175.458 176.094 -0.033 0.000 1.077 64 V CA -0.765 61.549 62.300 0.024 0.000 0.910 64 V CB 1.504 33.374 31.823 0.078 0.000 1.008 64 V HN 0.730 nan 8.190 nan 0.000 0.424 65 V N 3.179 123.054 119.914 -0.064 0.000 2.448 65 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 65 V C 0.070 176.179 176.094 0.024 0.000 1.025 65 V CA -0.220 62.024 62.300 -0.093 0.000 0.859 65 V CB 1.759 33.414 31.823 -0.280 0.000 0.988 65 V HN 1.114 nan 8.190 nan 0.000 0.431 66 S N 3.863 119.545 115.700 -0.029 0.000 2.548 66 S HA 0.824 5.294 4.470 -0.000 0.000 0.286 66 S C -1.418 173.116 174.600 -0.110 0.000 1.098 66 S CA -0.778 57.432 58.200 0.018 0.000 0.930 66 S CB 1.669 64.901 63.200 0.054 0.000 1.070 66 S HN 0.408 nan 8.310 nan 0.000 0.480 67 Y N 1.593 121.950 120.300 0.096 0.000 2.487 67 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 67 Y C -2.215 173.696 175.900 0.019 0.000 1.076 67 Y CA -2.214 55.911 58.100 0.040 0.000 1.115 67 Y CB 1.383 39.873 38.460 0.051 0.000 1.235 67 Y HN 0.513 nan 8.280 nan 0.000 0.468 68 P HA -0.041 nan 4.420 nan 0.000 0.263 68 P C -1.040 176.314 177.300 0.090 0.000 1.195 68 P CA 0.199 63.356 63.100 0.096 0.000 0.762 68 P CB 0.321 32.064 31.700 0.071 0.000 0.799 69 N N 2.329 121.070 118.700 0.069 0.000 2.471 69 N HA -0.140 4.600 4.740 -0.000 0.000 0.286 69 N C 0.726 176.275 175.510 0.066 0.000 1.327 69 N CA 1.755 54.838 53.050 0.054 0.000 0.657 69 N CB -1.629 36.880 38.487 0.037 0.000 0.901 69 N HN 0.938 nan 8.380 nan 0.000 0.531 70 G N 0.797 109.641 108.800 0.073 0.000 2.145 70 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.203 70 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.203 70 G C -1.170 173.792 174.900 0.104 0.000 1.096 70 G CA -0.077 45.068 45.100 0.075 0.000 1.282 70 G HN 0.482 nan 8.290 nan 0.000 0.474 71 D N 1.707 122.193 120.400 0.144 0.000 2.424 71 D HA 0.500 5.140 4.640 -0.000 0.000 0.244 71 D C 0.522 176.934 176.300 0.187 0.000 1.134 71 D CA 1.339 55.440 54.000 0.169 0.000 0.881 71 D CB 1.184 42.114 40.800 0.218 0.000 1.191 71 D HN 0.784 nan 8.370 nan 0.000 0.445 72 S N 0.455 116.246 115.700 0.152 0.000 2.614 72 S HA 0.791 5.261 4.470 -0.000 0.000 0.288 72 S C -0.654 174.035 174.600 0.149 0.000 1.137 72 S CA -1.061 57.226 58.200 0.145 0.000 0.992 72 S CB 1.781 65.038 63.200 0.096 0.000 1.026 72 S HN 0.449 nan 8.310 nan 0.000 0.486 73 A N 1.971 124.898 122.820 0.178 0.000 2.295 73 A HA 0.920 5.240 4.320 -0.000 0.000 0.318 73 A C 0.113 177.742 177.584 0.074 0.000 1.134 73 A CA -0.744 51.381 52.037 0.147 0.000 0.827 73 A CB 1.510 20.645 19.000 0.225 0.000 1.136 73 A HN 0.986 nan 8.150 nan 0.000 0.493 74 T N -0.275 114.318 114.554 0.065 0.000 2.932 74 T HA 0.565 4.915 4.350 -0.000 0.000 0.318 74 T C -1.883 172.852 174.700 0.058 0.000 1.265 74 T CA -0.184 61.945 62.100 0.049 0.000 1.036 74 T CB 1.362 70.258 68.868 0.046 0.000 1.209 74 T HN 1.681 nan 8.240 nan 0.000 0.484 75 V N 2.882 122.831 119.914 0.059 0.000 3.000 75 V HA 0.828 4.948 4.120 -0.000 0.000 0.300 75 V C -1.459 174.693 176.094 0.096 0.000 1.251 75 V CA -0.284 62.063 62.300 0.079 0.000 0.972 75 V CB 2.415 34.287 31.823 0.081 0.000 1.065 75 V HN 1.064 nan 8.190 nan 0.000 0.431 76 S N 4.883 120.654 115.700 0.119 0.000 2.588 76 S HA 0.840 5.310 4.470 -0.000 0.000 0.275 76 S C -1.798 172.942 174.600 0.232 0.000 1.130 76 S CA -0.598 57.689 58.200 0.145 0.000 0.855 76 S CB 2.062 65.316 63.200 0.091 0.000 1.116 76 S HN 1.076 nan 8.310 nan 0.000 0.472 77 Y N 1.013 121.354 120.300 0.068 0.000 2.313 77 Y HA 0.331 4.881 4.550 -0.000 0.000 0.320 77 Y C -1.865 174.081 175.900 0.077 0.000 1.171 77 Y CA -0.937 57.203 58.100 0.067 0.000 1.093 77 Y CB 0.882 39.386 38.460 0.073 0.000 1.224 77 Y HN 0.666 nan 8.280 nan 0.000 0.421 78 D N 4.721 124.927 120.400 -0.324 0.000 2.358 78 D HA 0.424 5.064 4.640 -0.000 0.000 0.258 78 D C -1.000 175.059 176.300 -0.402 0.000 1.223 78 D CA 0.757 54.598 54.000 -0.265 0.000 0.886 78 D CB 1.285 41.959 40.800 -0.210 0.000 1.120 78 D HN 0.325 nan 8.370 nan 0.000 0.482 79 V N 2.397 122.248 119.914 -0.104 0.000 2.969 79 V HA 0.249 4.369 4.120 -0.000 0.000 0.304 79 V C -1.783 174.373 176.094 0.102 0.000 1.192 79 V CA -0.900 61.386 62.300 -0.024 0.000 0.962 79 V CB 2.545 34.439 31.823 0.118 0.000 1.045 79 V HN 0.411 nan 8.190 nan 0.000 0.428 80 D N 4.817 125.248 120.400 0.051 0.000 2.428 80 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 80 D C 0.921 177.226 176.300 0.007 0.000 1.123 80 D CA -0.108 53.930 54.000 0.063 0.000 0.869 80 D CB 1.183 41.979 40.800 -0.006 0.000 1.032 80 D HN 0.527 nan 8.370 nan 0.000 0.506 81 L N 2.555 123.790 121.223 0.020 0.000 2.551 81 L HA -0.034 4.306 4.340 -0.000 0.000 0.228 81 L C 1.261 178.034 176.870 -0.162 0.000 1.153 81 L CA 0.242 55.039 54.840 -0.070 0.000 0.851 81 L CB -0.065 41.897 42.059 -0.162 0.000 0.959 81 L HN 0.355 nan 8.230 nan 0.000 0.451 82 D N 0.794 121.014 120.400 -0.301 0.000 2.116 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 82 D C 1.086 176.928 176.300 -0.763 0.000 0.998 82 D CA 1.287 54.788 54.000 -0.831 0.000 0.836 82 D CB -0.316 40.080 40.800 -0.674 0.000 0.951 82 D HN 0.452 nan 8.370 nan 0.000 0.449 83 N N 0.395 118.883 118.700 -0.354 0.000 2.378 83 N HA 0.075 4.815 4.740 -0.000 0.000 0.243 83 N C 0.651 176.104 175.510 -0.095 0.000 1.137 83 N CA 0.039 52.962 53.050 -0.211 0.000 0.862 83 N CB 1.561 39.975 38.487 -0.123 0.000 1.116 83 N HN 0.120 nan 8.380 nan 0.000 0.499 84 V N -0.548 119.319 119.914 -0.078 0.000 3.279 84 V HA 0.200 4.320 4.120 -0.000 0.000 0.213 84 V C 0.854 177.001 176.094 0.088 0.000 1.335 84 V CA 0.121 62.434 62.300 0.022 0.000 1.317 84 V CB 0.300 32.146 31.823 0.040 0.000 1.209 84 V HN 0.094 nan 8.190 nan 0.000 0.525 85 L N 2.886 124.184 121.223 0.125 0.000 2.439 85 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 85 L C -2.147 175.003 176.870 0.467 0.000 1.153 85 L CA -1.470 53.516 54.840 0.243 0.000 0.808 85 L CB 0.558 42.766 42.059 0.248 0.000 1.126 85 L HN 0.191 nan 8.230 nan 0.000 0.460 86 P HA 0.057 nan 4.420 nan 0.000 0.277 86 P C -0.366 177.077 177.300 0.239 0.000 1.240 86 P CA -0.473 62.883 63.100 0.426 0.000 0.798 86 P CB 0.656 32.496 31.700 0.234 0.000 0.979 87 E N 0.751 120.709 120.200 -0.403 0.000 2.347 87 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 87 E C -0.512 175.915 176.600 -0.287 0.000 1.008 87 E CA 0.480 56.397 56.400 -0.805 0.000 0.852 87 E CB -0.172 28.554 29.700 -1.624 0.000 0.783 87 E HN 0.388 nan 8.360 nan 0.000 0.505 88 W N 1.226 122.498 121.300 -0.047 0.000 2.529 88 W HA 0.458 5.118 4.660 -0.000 0.000 0.321 88 W C -0.484 176.051 176.519 0.028 0.000 1.047 88 W CA -0.829 56.523 57.345 0.012 0.000 1.216 88 W CB 1.847 31.267 29.460 -0.066 0.000 1.357 88 W HN -0.101 nan 8.180 nan 0.000 0.489 89 V N 0.219 120.292 119.914 0.265 0.000 3.182 89 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 89 V C -0.718 175.439 176.094 0.106 0.000 1.240 89 V CA -1.832 60.554 62.300 0.144 0.000 1.063 89 V CB 2.116 33.987 31.823 0.080 0.000 1.076 89 V HN 0.561 nan 8.190 nan 0.000 0.446 90 R N 0.194 120.705 120.500 0.018 0.000 2.778 90 R HA 0.844 5.184 4.340 -0.000 0.000 0.277 90 R C -1.109 175.063 176.300 -0.213 0.000 0.977 90 R CA -0.588 55.490 56.100 -0.036 0.000 0.950 90 R CB 2.227 32.511 30.300 -0.028 0.000 1.165 90 R HN 1.005 nan 8.270 nan 0.000 0.474 91 V N -0.882 118.885 119.914 -0.246 0.000 2.581 91 V HA 0.991 5.111 4.120 -0.000 0.000 0.303 91 V C -0.060 175.825 176.094 -0.348 0.000 1.041 91 V CA -0.393 61.621 62.300 -0.476 0.000 0.907 91 V CB 1.533 33.008 31.823 -0.580 0.000 0.994 91 V HN 0.906 nan 8.190 nan 0.000 0.442 92 G N 2.889 111.161 108.800 -0.880 0.000 2.645 92 G HA2 0.666 4.626 3.960 -0.000 0.000 0.292 92 G HA3 0.666 4.626 3.960 -0.000 0.000 0.292 92 G C -1.824 172.631 174.900 -0.742 0.000 1.415 92 G CA -1.038 43.675 45.100 -0.645 0.000 0.785 92 G HN 0.869 nan 8.290 nan 0.000 0.483 93 L N 0.196 121.129 121.223 -0.482 0.000 2.333 93 L HA 0.834 5.174 4.340 -0.000 0.000 0.269 93 L C 0.051 176.869 176.870 -0.087 0.000 1.010 93 L CA -0.912 53.686 54.840 -0.403 0.000 0.818 93 L CB 2.232 43.840 42.059 -0.751 0.000 1.306 93 L HN 0.582 nan 8.230 nan 0.000 0.430 94 S N 0.897 116.542 115.700 -0.091 0.000 2.556 94 S HA 0.936 5.406 4.470 -0.000 0.000 0.271 94 S C -1.617 172.908 174.600 -0.125 0.000 1.135 94 S CA -0.195 57.936 58.200 -0.114 0.000 0.858 94 S CB 2.017 65.088 63.200 -0.216 0.000 1.114 94 S HN 0.851 nan 8.310 nan 0.000 0.468 95 A N 1.791 124.544 122.820 -0.111 0.000 2.605 95 A HA 0.843 5.163 4.320 -0.000 0.000 0.294 95 A C -0.796 176.751 177.584 -0.061 0.000 1.062 95 A CA -0.235 51.758 52.037 -0.073 0.000 0.682 95 A CB 1.197 20.162 19.000 -0.059 0.000 1.278 95 A HN 1.741 nan 8.150 nan 0.000 0.410 96 S N -0.181 115.497 115.700 -0.036 0.000 2.579 96 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 96 S C -0.321 174.271 174.600 -0.014 0.000 1.141 96 S CA 0.133 58.313 58.200 -0.033 0.000 0.843 96 S CB 1.529 64.704 63.200 -0.042 0.000 1.122 96 S HN 2.104 nan 8.310 nan 0.000 0.468 97 T N -1.264 113.278 114.554 -0.020 0.000 2.940 97 T HA 0.931 5.281 4.350 -0.000 0.000 0.288 97 T C 0.531 175.207 174.700 -0.040 0.000 1.045 97 T CA -0.198 61.891 62.100 -0.018 0.000 1.018 97 T CB 1.269 70.131 68.868 -0.010 0.000 1.151 97 T HN 1.270 nan 8.240 nan 0.000 0.529 98 G N -0.501 108.265 108.800 -0.057 0.000 3.418 98 G HA2 0.414 4.374 3.960 -0.000 0.000 0.179 98 G HA3 0.414 4.374 3.960 -0.000 0.000 0.179 98 G C 0.568 175.397 174.900 -0.118 0.000 1.212 98 G CA -0.428 44.622 45.100 -0.083 0.000 0.935 98 G HN 0.711 nan 8.290 nan 0.000 0.716 99 L N -0.477 120.641 121.223 -0.176 0.000 2.027 99 L HA 0.188 4.528 4.340 -0.000 0.000 0.206 99 L C 0.762 177.392 176.870 -0.401 0.000 1.074 99 L CA 0.997 55.653 54.840 -0.308 0.000 0.745 99 L CB -0.205 41.610 42.059 -0.407 0.000 0.898 99 L HN 0.330 nan 8.230 nan 0.000 0.433 100 Y N 0.097 120.275 120.300 -0.202 0.000 2.458 100 Y HA 0.366 4.916 4.550 -0.000 0.000 0.322 100 Y C 0.140 175.980 175.900 -0.099 0.000 1.259 100 Y CA -0.787 57.226 58.100 -0.145 0.000 1.302 100 Y CB 0.868 39.205 38.460 -0.204 0.000 1.314 100 Y HN -0.055 nan 8.280 nan 0.000 0.509 101 K N 0.112 120.593 120.400 0.134 0.000 2.548 101 K HA 0.647 4.967 4.320 -0.000 0.000 0.282 101 K C -1.897 174.758 176.600 0.091 0.000 1.006 101 K CA -0.951 55.381 56.287 0.075 0.000 0.892 101 K CB 2.854 35.375 32.500 0.035 0.000 1.499 101 K HN 0.848 nan 8.250 nan 0.000 0.433 102 E N -0.623 119.622 120.200 0.075 0.000 2.401 102 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 102 E C -1.064 175.581 176.600 0.074 0.000 1.039 102 E CA -1.063 55.388 56.400 0.086 0.000 0.814 102 E CB 1.221 30.987 29.700 0.109 0.000 1.275 102 E HN 0.683 nan 8.360 nan 0.000 0.448 103 T N -0.556 114.046 114.554 0.080 0.000 2.913 103 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 103 T C -0.094 174.666 174.700 0.100 0.000 1.029 103 T CA -0.532 61.613 62.100 0.074 0.000 1.104 103 T CB 0.140 69.052 68.868 0.073 0.000 0.964 103 T HN 0.570 nan 8.240 nan 0.000 0.532 104 N N 1.106 119.853 118.700 0.077 0.000 2.723 104 N HA 0.239 4.979 4.740 -0.000 0.000 0.290 104 N C -1.065 174.489 175.510 0.074 0.000 1.882 104 N CA -0.562 52.541 53.050 0.088 0.000 0.851 104 N CB 0.954 39.463 38.487 0.037 0.000 1.234 104 N HN 0.617 nan 8.380 nan 0.000 0.491 105 T N 0.985 115.608 114.554 0.115 0.000 2.832 105 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 105 T C 0.261 175.041 174.700 0.133 0.000 0.968 105 T CA -0.154 61.997 62.100 0.085 0.000 1.107 105 T CB 1.212 70.137 68.868 0.095 0.000 0.916 105 T HN 0.077 nan 8.240 nan 0.000 0.517 106 I N 4.258 124.852 120.570 0.040 0.000 2.339 106 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 106 I C 0.360 176.582 176.117 0.174 0.000 0.994 106 I CA -0.724 60.641 61.300 0.108 0.000 1.191 106 I CB 1.346 39.301 38.000 -0.075 0.000 1.343 106 I HN 0.524 nan 8.210 nan 0.000 0.458 107 L N 4.485 125.898 121.223 0.317 0.000 2.463 107 L HA 0.147 4.487 4.340 -0.000 0.000 0.219 107 L C 0.836 178.023 176.870 0.528 0.000 1.088 107 L CA 0.624 55.681 54.840 0.363 0.000 0.849 107 L CB -0.278 41.915 42.059 0.224 0.000 1.012 107 L HN 0.813 nan 8.230 nan 0.000 0.468 108 S N -2.922 113.143 115.700 0.609 0.000 2.595 108 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 108 S C -2.200 172.854 174.600 0.757 0.000 1.145 108 S CA -0.818 57.730 58.200 0.579 0.000 0.825 108 S CB 1.364 64.759 63.200 0.326 0.000 1.107 108 S HN 0.061 nan 8.310 nan 0.000 0.461 109 W N 2.000 123.599 121.300 0.499 0.000 3.800 109 W HA 0.684 5.344 4.660 -0.000 0.000 0.299 109 W C -1.453 175.316 176.519 0.417 0.000 1.231 109 W CA 0.140 57.820 57.345 0.558 0.000 1.232 109 W CB 1.445 31.365 29.460 0.767 0.000 1.291 109 W HN 1.505 nan 8.180 nan 0.000 0.514 110 S N 4.530 120.381 115.700 0.252 0.000 2.556 110 S HA 0.881 5.351 4.470 -0.000 0.000 0.271 110 S C -1.811 172.615 174.600 -0.290 0.000 1.135 110 S CA -0.646 57.421 58.200 -0.221 0.000 0.858 110 S CB 2.641 65.800 63.200 -0.068 0.000 1.114 110 S HN 0.744 nan 8.310 nan 0.000 0.468 111 F N 0.541 119.958 119.950 -0.889 0.000 2.608 111 F HA 0.719 5.246 4.527 -0.000 0.000 0.309 111 F C -1.333 174.219 175.800 -0.413 0.000 1.103 111 F CA 0.017 57.601 58.000 -0.694 0.000 0.954 111 F CB 2.260 40.565 39.000 -1.159 0.000 1.267 111 F HN 0.772 nan 8.300 nan 0.000 0.444 112 T N 3.391 117.426 114.554 -0.864 0.000 3.011 112 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 112 T C -1.483 172.822 174.700 -0.659 0.000 0.997 112 T CA -0.702 61.072 62.100 -0.544 0.000 1.007 112 T CB 1.436 70.093 68.868 -0.352 0.000 1.017 112 T HN 0.631 nan 8.240 nan 0.000 0.443 113 S N 3.259 118.727 115.700 -0.387 0.000 2.500 113 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 113 S C -1.266 173.300 174.600 -0.056 0.000 1.092 113 S CA -0.816 57.286 58.200 -0.163 0.000 1.030 113 S CB 0.597 63.821 63.200 0.039 0.000 1.031 113 S HN 0.525 nan 8.310 nan 0.000 0.483 114 K N 3.903 124.287 120.400 -0.026 0.000 2.427 114 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 114 K C -1.362 175.234 176.600 -0.007 0.000 0.931 114 K CA -0.664 55.610 56.287 -0.023 0.000 0.793 114 K CB 1.992 34.465 32.500 -0.046 0.000 1.211 114 K HN 0.591 nan 8.250 nan 0.000 0.426 115 L N 3.737 124.949 121.223 -0.019 0.000 2.301 115 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 115 L C -0.334 176.526 176.870 -0.017 0.000 1.022 115 L CA -0.541 54.279 54.840 -0.033 0.000 0.854 115 L CB 0.857 42.861 42.059 -0.092 0.000 1.226 115 L HN 0.350 nan 8.230 nan 0.000 0.429 116 K N 1.997 122.391 120.400 -0.010 0.000 2.159 116 K HA 0.570 4.890 4.320 -0.000 0.000 0.266 116 K C -0.394 176.207 176.600 0.001 0.000 0.975 116 K CA -0.492 55.795 56.287 -0.000 0.000 0.865 116 K CB 2.536 35.037 32.500 0.000 0.000 1.087 116 K HN 0.410 nan 8.250 nan 0.000 0.446 117 S N 1.099 116.802 115.700 0.004 0.000 2.869 117 S HA 0.168 4.638 4.470 -0.000 0.000 0.237 117 S C 0.781 175.383 174.600 0.003 0.000 1.077 117 S CA -0.521 57.682 58.200 0.004 0.000 1.140 117 S CB 0.285 63.487 63.200 0.004 0.000 1.187 117 S HN 0.778 nan 8.310 nan 0.000 0.571 118 N N 1.164 119.862 118.700 -0.004 0.000 2.218 118 N HA 0.144 4.884 4.740 -0.000 0.000 0.231 118 N C -0.127 175.360 175.510 -0.037 0.000 1.036 118 N CA 0.450 53.493 53.050 -0.012 0.000 1.139 118 N CB -1.113 37.366 38.487 -0.013 0.000 1.456 118 N HN 0.364 nan 8.380 nan 0.000 0.608 119 S N -0.360 115.313 115.700 -0.045 0.000 3.367 119 S HA -0.168 4.302 4.470 -0.000 0.000 0.375 119 S C -0.653 173.863 174.600 -0.139 0.000 0.962 119 S CA 1.008 59.167 58.200 -0.068 0.000 1.229 119 S CB -2.536 60.635 63.200 -0.047 0.000 0.905 119 S HN 0.615 nan 8.310 nan 0.000 0.482 120 T N 1.154 115.604 114.554 -0.175 0.000 3.429 120 T HA -0.207 4.143 4.350 -0.000 0.000 0.417 120 T C 0.187 174.472 174.700 -0.693 0.000 0.767 120 T CA 1.273 63.143 62.100 -0.383 0.000 2.141 120 T CB -1.800 66.834 68.868 -0.391 0.000 1.699 120 T HN 1.769 nan 8.240 nan 0.000 0.685 121 H N -1.060 118.001 119.070 -0.016 0.000 2.506 121 H HA -0.076 4.480 4.556 -0.000 0.000 0.323 121 H C -0.306 175.011 175.328 -0.018 0.000 1.076 121 H CA 1.278 57.314 56.048 -0.020 0.000 1.108 121 H CB -1.248 28.499 29.762 -0.025 0.000 1.569 121 H HN 0.546 nan 8.280 nan 0.000 0.399 122 E N 0.621 120.827 120.200 0.010 0.000 2.212 122 E HA 0.696 5.046 4.350 -0.000 0.000 0.270 122 E C 0.325 176.941 176.600 0.027 0.000 0.956 122 E CA -0.337 56.075 56.400 0.020 0.000 0.825 122 E CB 1.982 31.667 29.700 -0.025 0.000 1.167 122 E HN 0.574 nan 8.360 nan 0.000 0.400 123 T N 1.009 115.581 114.554 0.029 0.000 2.865 123 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 123 T C -0.574 174.139 174.700 0.022 0.000 1.119 123 T CA -0.990 61.123 62.100 0.022 0.000 1.007 123 T CB 1.194 70.074 68.868 0.020 0.000 1.225 123 T HN 0.160 nan 8.240 nan 0.000 0.515 124 N N 0.021 118.732 118.700 0.017 0.000 2.269 124 N HA 0.804 5.544 4.740 -0.000 0.000 0.304 124 N C -1.322 174.203 175.510 0.026 0.000 1.072 124 N CA -0.576 52.493 53.050 0.032 0.000 0.802 124 N CB 2.000 40.510 38.487 0.039 0.000 1.348 124 N HN 0.991 nan 8.380 nan 0.000 0.484 125 A N 0.937 123.782 122.820 0.043 0.000 2.486 125 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 125 A C -1.774 175.856 177.584 0.077 0.000 1.048 125 A CA -0.482 51.575 52.037 0.033 0.000 0.696 125 A CB 1.050 20.053 19.000 0.005 0.000 1.278 125 A HN 0.554 nan 8.150 nan 0.000 0.405 126 L N 1.363 122.637 121.223 0.085 0.000 2.370 126 L HA 0.906 5.246 4.340 -0.000 0.000 0.266 126 L C -1.059 175.875 176.870 0.107 0.000 1.002 126 L CA -0.174 54.750 54.840 0.140 0.000 0.818 126 L CB 2.141 44.339 42.059 0.231 0.000 1.325 126 L HN 0.930 nan 8.230 nan 0.000 0.418 127 H N 3.458 122.502 119.070 -0.043 0.000 3.026 127 H HA 0.638 5.194 4.556 -0.000 0.000 0.352 127 H C -1.847 173.395 175.328 -0.143 0.000 1.090 127 H CA -0.753 55.191 56.048 -0.175 0.000 1.268 127 H CB 1.233 30.904 29.762 -0.152 0.000 1.816 127 H HN 0.509 nan 8.280 nan 0.000 0.518 128 F N 2.947 122.422 119.950 -0.793 0.000 2.599 128 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 128 F C -1.478 173.685 175.800 -1.062 0.000 1.076 128 F CA -1.311 56.100 58.000 -0.982 0.000 0.937 128 F CB 1.905 40.228 39.000 -1.129 0.000 1.282 128 F HN 0.548 nan 8.300 nan 0.000 0.460 129 M N 3.933 123.128 119.600 -0.675 0.000 2.182 129 M HA 0.513 4.993 4.480 -0.000 0.000 0.266 129 M C -2.485 173.552 176.300 -0.438 0.000 0.989 129 M CA -0.315 54.706 55.300 -0.465 0.000 1.003 129 M CB 1.257 33.670 32.600 -0.311 0.000 1.812 129 M HN 0.658 nan 8.290 nan 0.000 0.472 130 F N 3.791 123.720 119.950 -0.035 0.000 2.391 130 F HA 0.401 4.928 4.527 -0.000 0.000 0.359 130 F C 0.848 176.532 175.800 -0.193 0.000 1.122 130 F CA -0.513 57.355 58.000 -0.220 0.000 1.120 130 F CB 0.561 39.243 39.000 -0.531 0.000 1.142 130 F HN 0.575 nan 8.300 nan 0.000 0.483 131 N N 2.852 121.550 118.700 -0.004 0.000 2.321 131 N HA 0.086 4.826 4.740 -0.000 0.000 0.242 131 N C -0.775 174.737 175.510 0.004 0.000 1.141 131 N CA 0.161 53.228 53.050 0.029 0.000 0.864 131 N CB 0.350 38.861 38.487 0.039 0.000 1.100 131 N HN 0.693 nan 8.380 nan 0.000 0.510 132 Q N -0.276 119.442 119.800 -0.138 0.000 2.844 132 Q HA 0.095 4.435 4.340 -0.000 0.000 0.230 132 Q C -1.874 173.979 176.000 -0.245 0.000 1.005 132 Q CA -0.383 55.388 55.803 -0.053 0.000 1.020 132 Q CB 0.364 29.117 28.738 0.025 0.000 1.920 132 Q HN -0.024 nan 8.270 nan 0.000 0.488 133 F N 1.160 121.175 119.950 0.108 0.000 2.458 133 F HA 0.498 5.025 4.527 -0.000 0.000 0.336 133 F C 0.778 176.603 175.800 0.040 0.000 1.114 133 F CA -0.402 57.628 58.000 0.050 0.000 0.987 133 F CB 2.054 41.056 39.000 0.003 0.000 1.130 133 F HN 0.389 nan 8.300 nan 0.000 0.458 134 S N 2.061 117.859 115.700 0.164 0.000 2.614 134 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 134 S C 1.274 175.934 174.600 0.099 0.000 1.303 134 S CA -0.500 57.765 58.200 0.109 0.000 1.000 134 S CB 1.116 64.363 63.200 0.078 0.000 0.935 134 S HN 0.814 nan 8.310 nan 0.000 0.551 135 K N 0.388 120.829 120.400 0.069 0.000 2.288 135 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 135 K C -0.245 176.378 176.600 0.037 0.000 1.048 135 K CA 1.074 57.391 56.287 0.050 0.000 0.956 135 K CB 0.085 32.608 32.500 0.038 0.000 0.746 135 K HN 0.592 nan 8.250 nan 0.000 0.461 136 D N 0.885 121.308 120.400 0.037 0.000 2.434 136 D HA 0.059 4.699 4.640 -0.000 0.000 0.275 136 D C -1.502 174.815 176.300 0.028 0.000 1.172 136 D CA -0.377 53.638 54.000 0.025 0.000 0.916 136 D CB 0.933 41.743 40.800 0.016 0.000 1.041 136 D HN -0.062 nan 8.370 nan 0.000 0.501 137 Q N 2.502 122.322 119.800 0.033 0.000 2.566 137 Q HA 0.204 4.544 4.340 -0.000 0.000 0.221 137 Q C 0.728 176.737 176.000 0.016 0.000 1.195 137 Q CA -0.093 55.732 55.803 0.036 0.000 0.967 137 Q CB 0.611 29.375 28.738 0.043 0.000 1.337 137 Q HN 0.223 nan 8.270 nan 0.000 0.553 138 K N 1.306 121.701 120.400 -0.009 0.000 2.442 138 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 138 K C 0.019 176.536 176.600 -0.137 0.000 1.042 138 K CA 1.146 57.393 56.287 -0.066 0.000 0.958 138 K CB 0.422 32.860 32.500 -0.104 0.000 0.766 138 K HN 0.583 nan 8.250 nan 0.000 0.474 139 D N -0.078 120.278 120.400 -0.072 0.000 2.368 139 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 139 D C 0.214 176.513 176.300 -0.003 0.000 1.112 139 D CA -0.046 53.878 54.000 -0.125 0.000 0.834 139 D CB 0.036 40.782 40.800 -0.090 0.000 0.953 139 D HN 0.007 nan 8.370 nan 0.000 0.505 140 L N 0.647 121.908 121.223 0.063 0.000 2.329 140 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 140 L C -0.081 176.844 176.870 0.092 0.000 1.014 140 L CA -1.096 53.793 54.840 0.081 0.000 0.814 140 L CB 2.445 44.529 42.059 0.041 0.000 1.257 140 L HN -0.193 nan 8.230 nan 0.000 0.424 141 I N 4.267 124.866 120.570 0.047 0.000 2.301 141 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 141 I C -0.252 175.865 176.117 -0.000 0.000 1.046 141 I CA -0.196 61.101 61.300 -0.005 0.000 1.282 141 I CB 0.744 38.690 38.000 -0.090 0.000 1.409 141 I HN 0.313 nan 8.210 nan 0.000 0.484 142 L N 7.418 128.636 121.223 -0.007 0.000 2.292 142 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 142 L C -0.205 176.646 176.870 -0.032 0.000 1.065 142 L CA -0.451 54.375 54.840 -0.024 0.000 0.806 142 L CB 0.862 42.903 42.059 -0.029 0.000 1.175 142 L HN 0.570 nan 8.230 nan 0.000 0.431 143 Q N 1.735 121.511 119.800 -0.040 0.000 2.375 143 Q HA 0.625 4.965 4.340 -0.000 0.000 0.271 143 Q C 0.332 176.299 176.000 -0.056 0.000 1.074 143 Q CA -0.236 55.539 55.803 -0.047 0.000 0.808 143 Q CB 2.639 31.347 28.738 -0.049 0.000 1.327 143 Q HN 0.836 nan 8.270 nan 0.000 0.441 144 G N 2.280 111.047 108.800 -0.054 0.000 2.509 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.259 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.259 144 G C -0.144 174.727 174.900 -0.049 0.000 1.169 144 G CA 0.192 45.258 45.100 -0.055 0.000 0.953 144 G HN 0.713 nan 8.290 nan 0.000 0.563 145 D N 1.925 122.295 120.400 -0.051 0.000 2.340 145 D HA 0.422 5.062 4.640 -0.000 0.000 0.220 145 D C 1.452 177.723 176.300 -0.049 0.000 1.039 145 D CA 0.917 54.890 54.000 -0.045 0.000 0.866 145 D CB -0.177 40.599 40.800 -0.041 0.000 0.913 145 D HN 0.901 nan 8.370 nan 0.000 0.523 146 A N 1.247 124.032 122.820 -0.060 0.000 2.524 146 A HA 0.374 4.694 4.320 -0.000 0.000 0.250 146 A C 0.857 178.402 177.584 -0.065 0.000 1.078 146 A CA 0.153 52.145 52.037 -0.074 0.000 0.761 146 A CB -0.078 18.870 19.000 -0.086 0.000 1.012 146 A HN 0.169 nan 8.150 nan 0.000 0.500 147 T N -0.218 114.294 114.554 -0.070 0.000 2.901 147 T HA 0.827 5.177 4.350 -0.000 0.000 0.293 147 T C -0.014 174.644 174.700 -0.069 0.000 1.084 147 T CA 0.009 62.077 62.100 -0.053 0.000 1.008 147 T CB 1.636 70.484 68.868 -0.034 0.000 1.170 147 T HN 1.177 nan 8.240 nan 0.000 0.509 148 T N -2.874 111.658 114.554 -0.037 0.000 2.807 148 T HA 0.721 5.071 4.350 -0.000 0.000 0.277 148 T C 1.265 175.979 174.700 0.024 0.000 1.006 148 T CA -0.094 61.996 62.100 -0.017 0.000 1.006 148 T CB 0.916 69.798 68.868 0.023 0.000 1.274 148 T HN 2.119 nan 8.240 nan 0.000 0.569 149 G N 0.425 109.266 108.800 0.068 0.000 2.234 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 149 G C 0.364 175.299 174.900 0.059 0.000 0.987 149 G CA 0.326 45.467 45.100 0.068 0.000 0.625 149 G HN 1.250 nan 8.290 nan 0.000 0.532 150 T N 1.540 116.121 114.554 0.046 0.000 3.859 150 T HA 0.450 4.800 4.350 -0.000 0.000 0.251 150 T C 0.753 175.487 174.700 0.057 0.000 1.079 150 T CA 0.835 62.959 62.100 0.039 0.000 1.151 150 T CB -0.332 68.548 68.868 0.020 0.000 1.173 150 T HN 0.680 nan 8.240 nan 0.000 0.885 151 E N 0.621 120.858 120.200 0.061 0.000 2.957 151 E HA -0.191 4.159 4.350 -0.000 0.000 0.287 151 E C 0.965 177.624 176.600 0.098 0.000 0.976 151 E CA 0.347 56.790 56.400 0.070 0.000 0.907 151 E CB -1.743 27.995 29.700 0.064 0.000 1.456 151 E HN 1.048 nan 8.360 nan 0.000 0.421 152 G N -0.041 108.829 108.800 0.116 0.000 2.182 152 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 152 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 152 G C -0.316 174.746 174.900 0.270 0.000 1.042 152 G CA 0.260 45.462 45.100 0.169 0.000 0.775 152 G HN 0.225 nan 8.290 nan 0.000 0.501 153 N N -1.064 117.762 118.700 0.210 0.000 2.321 153 N HA 0.661 5.401 4.740 -0.000 0.000 0.290 153 N C -0.885 174.592 175.510 -0.054 0.000 1.212 153 N CA -0.802 52.348 53.050 0.167 0.000 0.767 153 N CB 1.765 40.312 38.487 0.100 0.000 1.494 153 N HN 0.313 nan 8.380 nan 0.000 0.479 154 L N 1.665 122.668 121.223 -0.366 0.000 2.262 154 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 154 L C -0.446 176.271 176.870 -0.256 0.000 1.035 154 L CA -0.316 54.218 54.840 -0.511 0.000 0.820 154 L CB 0.183 41.596 42.059 -1.076 0.000 1.204 154 L HN 0.267 nan 8.230 nan 0.000 0.424 155 R N 6.284 126.691 120.500 -0.155 0.000 2.408 155 R HA 0.225 4.565 4.340 -0.000 0.000 0.308 155 R C 0.933 177.177 176.300 -0.093 0.000 1.210 155 R CA -0.208 55.840 56.100 -0.087 0.000 1.115 155 R CB 0.483 30.756 30.300 -0.045 0.000 1.127 155 R HN 0.854 nan 8.270 nan 0.000 0.523 156 L N 0.715 121.878 121.223 -0.100 0.000 2.083 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 156 L C 1.101 177.928 176.870 -0.072 0.000 1.083 156 L CA 1.477 56.254 54.840 -0.104 0.000 0.752 156 L CB -0.167 41.824 42.059 -0.114 0.000 0.899 156 L HN 0.506 nan 8.230 nan 0.000 0.433 157 T N -3.237 111.288 114.554 -0.047 0.000 2.930 157 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 157 T C -0.191 174.494 174.700 -0.025 0.000 1.052 157 T CA -0.925 61.154 62.100 -0.035 0.000 1.017 157 T CB 2.220 71.073 68.868 -0.023 0.000 1.137 157 T HN 0.009 nan 8.240 nan 0.000 0.511 158 R N 0.352 120.837 120.500 -0.023 0.000 2.537 158 R HA 0.500 4.840 4.340 -0.000 0.000 0.280 158 R C -0.912 175.383 176.300 -0.008 0.000 1.058 158 R CA -0.356 55.733 56.100 -0.018 0.000 1.057 158 R CB 0.119 30.407 30.300 -0.020 0.000 0.973 158 R HN 0.558 nan 8.270 nan 0.000 0.438 159 V N 4.912 124.823 119.914 -0.005 0.000 2.638 159 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 159 V C -0.369 175.726 176.094 0.002 0.000 1.052 159 V CA -0.371 61.930 62.300 0.003 0.000 0.885 159 V CB 2.153 33.982 31.823 0.009 0.000 0.999 159 V HN 1.121 nan 8.190 nan 0.000 0.424 160 S N 4.269 119.971 115.700 0.004 0.000 2.626 160 S HA 0.162 4.632 4.470 -0.000 0.000 0.257 160 S C 1.607 176.210 174.600 0.006 0.000 1.288 160 S CA 0.179 58.381 58.200 0.003 0.000 0.980 160 S CB 0.961 64.162 63.200 0.002 0.000 0.975 160 S HN 1.470 nan 8.310 nan 0.000 0.577 161 S N 1.469 117.172 115.700 0.005 0.000 2.370 161 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 161 S C 1.563 176.169 174.600 0.010 0.000 1.033 161 S CA 1.335 59.539 58.200 0.007 0.000 1.011 161 S CB -1.156 62.047 63.200 0.005 0.000 0.852 161 S HN 0.908 nan 8.310 nan 0.000 0.457 162 N N 1.446 120.152 118.700 0.010 0.000 2.463 162 N HA 0.142 4.882 4.740 -0.000 0.000 0.181 162 N C 1.093 176.613 175.510 0.016 0.000 1.078 162 N CA 0.798 53.855 53.050 0.013 0.000 0.902 162 N CB -0.031 38.463 38.487 0.012 0.000 0.970 162 N HN 0.728 nan 8.380 nan 0.000 0.451 163 G N -0.203 108.607 108.800 0.016 0.000 2.237 163 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.153 163 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.153 163 G C -0.746 174.168 174.900 0.023 0.000 1.039 163 G CA -0.240 44.872 45.100 0.021 0.000 0.719 163 G HN 0.336 nan 8.290 nan 0.000 0.491 164 S N 1.797 117.509 115.700 0.019 0.000 2.473 164 S HA 0.745 5.215 4.470 -0.000 0.000 0.307 164 S C -2.257 172.354 174.600 0.019 0.000 1.094 164 S CA -1.121 57.091 58.200 0.021 0.000 1.070 164 S CB 2.788 65.998 63.200 0.018 0.000 1.019 164 S HN 0.303 nan 8.310 nan 0.000 0.480 165 P HA 0.123 nan 4.420 nan 0.000 0.271 165 P C -0.983 176.324 177.300 0.011 0.000 1.216 165 P CA -0.404 62.709 63.100 0.022 0.000 0.776 165 P CB 0.531 32.252 31.700 0.036 0.000 0.881 166 Q N 1.194 120.995 119.800 0.001 0.000 2.215 166 Q HA 0.511 4.851 4.340 -0.000 0.000 0.256 166 Q C 0.780 176.771 176.000 -0.017 0.000 0.972 166 Q CA -0.577 55.220 55.803 -0.010 0.000 0.889 166 Q CB 1.538 30.267 28.738 -0.014 0.000 1.281 166 Q HN 0.524 nan 8.270 nan 0.000 0.456 167 G N -0.040 108.742 108.800 -0.030 0.000 2.588 167 G HA2 0.263 4.223 3.960 -0.000 0.000 0.281 167 G HA3 0.263 4.223 3.960 -0.000 0.000 0.281 167 G C -0.374 174.500 174.900 -0.045 0.000 1.236 167 G CA -0.401 44.673 45.100 -0.044 0.000 0.969 167 G HN 0.710 nan 8.290 nan 0.000 0.504 168 S N -1.473 114.195 115.700 -0.053 0.000 3.268 168 S HA -0.165 4.305 4.470 -0.000 0.000 0.347 168 S C 0.391 174.965 174.600 -0.043 0.000 0.925 168 S CA 0.783 58.953 58.200 -0.050 0.000 1.286 168 S CB -1.540 61.629 63.200 -0.052 0.000 0.890 168 S HN 1.080 nan 8.310 nan 0.000 0.495 169 S N -0.145 115.532 115.700 -0.039 0.000 2.537 169 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 169 S C -0.531 174.043 174.600 -0.045 0.000 1.092 169 S CA -0.295 57.882 58.200 -0.038 0.000 1.048 169 S CB 2.004 65.186 63.200 -0.031 0.000 1.053 169 S HN 1.204 nan 8.310 nan 0.000 0.501 170 V N 3.580 123.462 119.914 -0.052 0.000 2.655 170 V HA 0.823 4.943 4.120 -0.000 0.000 0.301 170 V C -0.155 175.895 176.094 -0.074 0.000 1.082 170 V CA 0.267 62.527 62.300 -0.067 0.000 0.899 170 V CB 1.207 32.985 31.823 -0.076 0.000 1.014 170 V HN 1.077 nan 8.190 nan 0.000 0.429 171 G N 5.917 114.668 108.800 -0.082 0.000 2.533 171 G HA2 0.855 4.815 3.960 -0.000 0.000 0.304 171 G HA3 0.855 4.815 3.960 -0.000 0.000 0.304 171 G C -1.372 173.469 174.900 -0.099 0.000 1.263 171 G CA -0.931 44.118 45.100 -0.084 0.000 0.964 171 G HN 0.787 nan 8.290 nan 0.000 0.479 172 R N -0.666 119.783 120.500 -0.085 0.000 2.740 172 R HA 0.744 5.084 4.340 -0.000 0.000 0.273 172 R C -1.268 175.009 176.300 -0.038 0.000 0.998 172 R CA -0.922 55.144 56.100 -0.057 0.000 0.900 172 R CB 2.596 32.870 30.300 -0.044 0.000 1.223 172 R HN 0.770 nan 8.270 nan 0.000 0.466 173 A N 2.305 125.106 122.820 -0.032 0.000 2.398 173 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 173 A C -1.471 176.148 177.584 0.059 0.000 1.041 173 A CA -0.600 51.428 52.037 -0.015 0.000 0.711 173 A CB 1.062 20.013 19.000 -0.082 0.000 1.240 173 A HN 0.396 nan 8.150 nan 0.000 0.420 174 L N 1.795 123.089 121.223 0.119 0.000 2.381 174 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 174 L C -0.269 176.741 176.870 0.234 0.000 0.997 174 L CA -0.348 54.584 54.840 0.154 0.000 0.818 174 L CB 1.529 43.612 42.059 0.040 0.000 1.310 174 L HN 0.706 nan 8.230 nan 0.000 0.416 175 F N 0.963 120.970 119.950 0.095 0.000 2.518 175 F HA 0.026 4.553 4.527 -0.000 0.000 0.359 175 F C 1.121 176.913 175.800 -0.014 0.000 1.118 175 F CA 0.210 58.150 58.000 -0.099 0.000 1.287 175 F CB 0.484 39.219 39.000 -0.441 0.000 1.132 175 F HN 0.514 nan 8.300 nan 0.000 0.587 176 Y N 4.299 124.149 120.300 -0.750 0.000 2.165 176 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 176 Y C 1.266 176.930 175.900 -0.393 0.000 1.155 176 Y CA 1.406 59.190 58.100 -0.528 0.000 1.164 176 Y CB -0.531 37.591 38.460 -0.563 0.000 0.978 176 Y HN 0.581 nan 8.280 nan 0.000 0.513 177 A N 1.126 123.757 122.820 -0.316 0.000 2.401 177 A HA 0.359 4.679 4.320 -0.000 0.000 0.259 177 A C -2.349 175.355 177.584 0.199 0.000 1.103 177 A CA -1.435 50.643 52.037 0.067 0.000 0.789 177 A CB -0.409 18.743 19.000 0.254 0.000 1.035 177 A HN 0.166 nan 8.150 nan 0.000 0.491 178 P HA 0.225 nan 4.420 nan 0.000 0.269 178 P C -0.792 176.760 177.300 0.420 0.000 1.211 178 P CA 0.022 63.273 63.100 0.252 0.000 0.781 178 P CB 0.510 32.311 31.700 0.168 0.000 0.877 179 V N 1.891 122.052 119.914 0.412 0.000 2.588 179 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 179 V C -0.077 176.141 176.094 0.207 0.000 1.042 179 V CA -0.440 62.063 62.300 0.338 0.000 0.877 179 V CB 1.403 33.380 31.823 0.257 0.000 0.996 179 V HN 0.580 nan 8.190 nan 0.000 0.425 180 H N 4.577 123.494 119.070 -0.255 0.000 2.914 180 H HA 0.210 4.766 4.556 -0.000 0.000 0.264 180 H C 0.914 176.042 175.328 -0.333 0.000 1.433 180 H CA -0.630 54.936 56.048 -0.804 0.000 1.342 180 H CB 0.761 29.791 29.762 -1.220 0.000 1.582 180 H HN 0.747 nan 8.280 nan 0.000 0.525 181 I N 2.318 122.828 120.570 -0.099 0.000 2.617 181 I HA 0.069 4.239 4.170 -0.000 0.000 0.256 181 I C 0.327 176.501 176.117 0.096 0.000 1.167 181 I CA 0.193 61.537 61.300 0.074 0.000 1.469 181 I CB -0.156 37.960 38.000 0.193 0.000 1.098 181 I HN 0.347 nan 8.210 nan 0.000 0.436 182 W N 0.930 122.117 121.300 -0.188 0.000 3.107 182 W HA 0.778 5.438 4.660 0.000 0.000 0.331 182 W C -1.442 174.870 176.519 -0.344 0.000 1.204 182 W CA -1.205 56.040 57.345 -0.167 0.000 1.184 182 W CB 1.175 30.625 29.460 -0.017 0.000 1.421 182 W HN -0.042 nan 8.180 nan 0.000 0.544 183 E N 1.970 122.063 120.200 -0.178 0.000 2.363 183 E HA 0.213 4.563 4.350 -0.000 0.000 0.281 183 E C -0.213 176.476 176.600 0.148 0.000 0.953 183 E CA -0.238 55.993 56.400 -0.282 0.000 0.778 183 E CB 2.278 31.716 29.700 -0.436 0.000 1.220 183 E HN 0.529 nan 8.360 nan 0.000 0.431 184 S N 1.014 116.829 115.700 0.192 0.000 2.447 184 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 184 S C 1.361 176.040 174.600 0.131 0.000 1.006 184 S CA 1.163 59.508 58.200 0.242 0.000 0.957 184 S CB 0.115 63.447 63.200 0.221 0.000 0.773 184 S HN 0.417 nan 8.310 nan 0.000 0.507 185 S N 1.294 117.044 115.700 0.083 0.000 2.503 185 S HA 0.359 4.829 4.470 -0.000 0.000 0.217 185 S C 0.939 175.564 174.600 0.041 0.000 0.999 185 S CA 0.064 58.297 58.200 0.054 0.000 0.914 185 S CB -0.060 63.164 63.200 0.040 0.000 0.782 185 S HN 0.582 nan 8.310 nan 0.000 0.520 186 A N 2.030 124.875 122.820 0.042 0.000 2.545 186 A HA 0.258 4.578 4.320 -0.000 0.000 0.253 186 A C 1.360 178.964 177.584 0.033 0.000 1.074 186 A CA -0.054 52.000 52.037 0.028 0.000 0.760 186 A CB 0.014 19.030 19.000 0.027 0.000 1.005 186 A HN 0.411 nan 8.150 nan 0.000 0.506 187 V N 2.694 122.617 119.914 0.015 0.000 3.129 187 V HA 0.265 4.385 4.120 -0.000 0.000 0.259 187 V C 0.603 176.693 176.094 -0.006 0.000 1.116 187 V CA 1.636 63.939 62.300 0.006 0.000 1.127 187 V CB -0.204 31.619 31.823 0.000 0.000 0.742 187 V HN 1.272 nan 8.190 nan 0.000 0.474 188 V N 0.731 120.641 119.914 -0.006 0.000 2.624 188 V HA 0.850 4.970 4.120 -0.000 0.000 0.294 188 V C -0.315 175.775 176.094 -0.006 0.000 1.077 188 V CA 0.001 62.288 62.300 -0.022 0.000 0.905 188 V CB 0.998 32.794 31.823 -0.045 0.000 1.025 188 V HN 0.730 nan 8.190 nan 0.000 0.440 189 A N 5.222 128.054 122.820 0.020 0.000 2.306 189 A HA 1.042 5.362 4.320 -0.000 0.000 0.330 189 A C 0.069 177.682 177.584 0.049 0.000 1.146 189 A CA 0.146 52.221 52.037 0.064 0.000 0.827 189 A CB 1.612 20.704 19.000 0.153 0.000 1.178 189 A HN 2.131 nan 8.150 nan 0.000 0.490 190 S N -0.150 115.599 115.700 0.081 0.000 2.565 190 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 190 S C -0.875 173.797 174.600 0.119 0.000 1.144 190 S CA -0.623 57.587 58.200 0.018 0.000 0.849 190 S CB 0.756 63.892 63.200 -0.106 0.000 1.103 190 S HN 1.895 nan 8.310 nan 0.000 0.455 191 F N -0.727 119.234 119.950 0.018 0.000 2.645 191 F HA 0.976 5.503 4.527 -0.000 0.000 0.310 191 F C -1.273 174.456 175.800 -0.119 0.000 1.102 191 F CA -0.880 57.035 58.000 -0.142 0.000 0.952 191 F CB 1.286 40.249 39.000 -0.062 0.000 1.326 191 F HN 0.907 nan 8.300 nan 0.000 0.456 192 E N 1.242 121.460 120.200 0.030 0.000 2.378 192 E HA 0.786 5.136 4.350 -0.000 0.000 0.283 192 E C -1.992 174.613 176.600 0.009 0.000 0.979 192 E CA -1.103 55.328 56.400 0.052 0.000 0.795 192 E CB 1.674 31.340 29.700 -0.055 0.000 1.221 192 E HN 1.182 nan 8.360 nan 0.000 0.428 193 A N 1.744 124.626 122.820 0.103 0.000 2.498 193 A HA 0.915 5.234 4.320 -0.000 0.000 0.298 193 A C -0.847 176.824 177.584 0.145 0.000 1.075 193 A CA -0.687 51.428 52.037 0.131 0.000 0.714 193 A CB 2.143 21.176 19.000 0.054 0.000 1.299 193 A HN 0.561 nan 8.150 nan 0.000 0.407 194 T N 1.218 115.928 114.554 0.260 0.000 2.933 194 T HA 0.728 5.078 4.350 -0.000 0.000 0.305 194 T C -1.197 173.776 174.700 0.455 0.000 1.092 194 T CA -0.209 61.989 62.100 0.163 0.000 1.008 194 T CB 1.034 69.944 68.868 0.071 0.000 1.102 194 T HN 1.094 nan 8.240 nan 0.000 0.469 195 F N -0.910 119.139 119.950 0.164 0.000 2.608 195 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 195 F C -0.326 175.591 175.800 0.195 0.000 1.103 195 F CA -1.221 56.931 58.000 0.254 0.000 0.954 195 F CB 0.765 39.883 39.000 0.198 0.000 1.267 195 F HN 0.495 nan 8.300 nan 0.000 0.444 196 T N 1.239 115.972 114.554 0.298 0.000 2.795 196 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 196 T C -0.869 173.993 174.700 0.269 0.000 0.980 196 T CA -0.477 61.696 62.100 0.121 0.000 1.012 196 T CB 0.980 69.876 68.868 0.046 0.000 0.936 196 T HN 0.693 nan 8.240 nan 0.000 0.457 197 F N 1.233 121.266 119.950 0.139 0.000 2.546 197 F HA 0.803 5.330 4.527 -0.000 0.000 0.320 197 F C -1.179 174.721 175.800 0.167 0.000 1.076 197 F CA -2.067 56.049 58.000 0.192 0.000 0.928 197 F CB 1.484 40.636 39.000 0.253 0.000 1.189 197 F HN 0.589 nan 8.300 nan 0.000 0.465 198 L N 4.541 125.914 121.223 0.250 0.000 2.377 198 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 198 L C -1.467 175.567 176.870 0.273 0.000 0.991 198 L CA -0.566 54.386 54.840 0.186 0.000 0.851 198 L CB 1.088 43.214 42.059 0.113 0.000 1.218 198 L HN 0.753 nan 8.230 nan 0.000 0.420 199 I N 5.108 125.892 120.570 0.356 0.000 2.331 199 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 199 I C -0.229 175.997 176.117 0.182 0.000 0.998 199 I CA -0.264 61.209 61.300 0.289 0.000 1.267 199 I CB 1.441 39.662 38.000 0.368 0.000 1.386 199 I HN 0.491 nan 8.210 nan 0.000 0.476 200 K N 3.878 124.357 120.400 0.131 0.000 2.468 200 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 200 K C -1.347 175.301 176.600 0.080 0.000 0.932 200 K CA -0.507 55.833 56.287 0.088 0.000 0.794 200 K CB 2.122 34.665 32.500 0.072 0.000 1.241 200 K HN 0.513 nan 8.250 nan 0.000 0.428 201 S N 3.341 119.080 115.700 0.067 0.000 2.614 201 S HA 0.428 4.898 4.470 -0.000 0.000 0.288 201 S C -2.080 172.555 174.600 0.059 0.000 1.137 201 S CA -1.451 56.792 58.200 0.072 0.000 0.992 201 S CB 1.280 64.533 63.200 0.089 0.000 1.026 201 S HN 0.518 nan 8.310 nan 0.000 0.486 202 P HA 0.056 nan 4.420 nan 0.000 0.220 202 P C 0.213 177.551 177.300 0.063 0.000 1.154 202 P CA 0.817 63.948 63.100 0.050 0.000 0.830 202 P CB -0.327 31.400 31.700 0.045 0.000 0.803 203 D N -0.454 120.002 120.400 0.093 0.000 2.504 203 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 203 D C -0.083 176.306 176.300 0.147 0.000 1.203 203 D CA -0.307 53.770 54.000 0.129 0.000 0.847 203 D CB -1.067 39.839 40.800 0.177 0.000 0.973 203 D HN -0.205 nan 8.370 nan 0.000 0.490 204 S N 1.227 116.979 115.700 0.086 0.000 3.373 204 S HA -0.255 4.215 4.470 -0.000 0.000 0.158 204 S C -0.184 174.451 174.600 0.058 0.000 0.370 204 S CA 0.580 58.808 58.200 0.047 0.000 1.391 204 S CB -1.058 62.138 63.200 -0.007 0.000 0.753 204 S HN 0.589 nan 8.310 nan 0.000 0.251 205 H N -0.304 118.777 119.070 0.019 0.000 3.061 205 H HA 0.253 4.809 4.556 -0.000 0.000 0.210 205 H C -2.909 172.417 175.328 -0.003 0.000 1.326 205 H CA -1.812 54.200 56.048 -0.059 0.000 1.380 205 H CB 0.363 29.980 29.762 -0.242 0.000 2.147 205 H HN 0.205 nan 8.280 nan 0.000 0.562 206 P HA 0.456 nan 4.420 nan 0.000 0.271 206 P C -0.627 176.797 177.300 0.208 0.000 1.233 206 P CA -0.076 63.130 63.100 0.177 0.000 0.789 206 P CB 1.325 33.108 31.700 0.137 0.000 0.951 207 A N 0.418 123.323 122.820 0.141 0.000 2.599 207 A HA 0.367 4.687 4.320 -0.000 0.000 0.294 207 A C -0.239 177.387 177.584 0.070 0.000 1.055 207 A CA -0.451 51.645 52.037 0.099 0.000 0.683 207 A CB 0.531 19.448 19.000 -0.138 0.000 1.278 207 A HN 0.468 nan 8.150 nan 0.000 0.412 208 D N 0.026 120.463 120.400 0.061 0.000 2.449 208 D HA 0.402 5.042 4.640 -0.000 0.000 0.210 208 D C 0.994 177.354 176.300 0.100 0.000 1.094 208 D CA 1.583 55.631 54.000 0.080 0.000 0.846 208 D CB 1.162 41.986 40.800 0.038 0.000 1.003 208 D HN 1.452 nan 8.370 nan 0.000 0.504 209 G N 0.875 109.731 108.800 0.094 0.000 2.384 209 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.204 209 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.204 209 G C -1.019 173.897 174.900 0.026 0.000 1.237 209 G CA -0.639 44.518 45.100 0.094 0.000 1.060 209 G HN 0.115 nan 8.290 nan 0.000 0.514 210 I N 0.275 120.833 120.570 -0.021 0.000 2.994 210 I HA 0.740 4.910 4.170 -0.000 0.000 0.306 210 I C 0.145 176.224 176.117 -0.063 0.000 1.195 210 I CA -0.699 60.562 61.300 -0.065 0.000 1.001 210 I CB 2.246 40.190 38.000 -0.094 0.000 1.244 210 I HN 1.503 nan 8.210 nan 0.000 0.437 211 A N 2.927 125.705 122.820 -0.070 0.000 2.520 211 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 211 A C -1.760 175.824 177.584 0.000 0.000 1.051 211 A CA -0.385 51.656 52.037 0.006 0.000 0.690 211 A CB 1.547 20.561 19.000 0.023 0.000 1.281 211 A HN 0.574 nan 8.150 nan 0.000 0.402 212 F N 3.184 123.099 119.950 -0.058 0.000 2.415 212 F HA 0.736 5.263 4.527 -0.000 0.000 0.348 212 F C -0.882 174.974 175.800 0.094 0.000 1.119 212 F CA -1.131 56.819 58.000 -0.084 0.000 1.069 212 F CB 0.737 39.741 39.000 0.006 0.000 1.124 212 F HN 0.553 nan 8.300 nan 0.000 0.472 213 F N 5.707 125.185 119.950 -0.787 0.000 2.565 213 F HA 0.788 5.315 4.527 -0.000 0.000 0.313 213 F C -1.869 173.537 175.800 -0.658 0.000 1.091 213 F CA -1.704 55.968 58.000 -0.547 0.000 0.915 213 F CB 0.886 39.675 39.000 -0.351 0.000 1.208 213 F HN 0.233 nan 8.300 nan 0.000 0.453 214 I N 3.334 123.661 120.570 -0.405 0.000 2.354 214 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 214 I C -0.130 175.965 176.117 -0.037 0.000 0.989 214 I CA -0.183 60.914 61.300 -0.338 0.000 1.188 214 I CB 1.810 39.677 38.000 -0.221 0.000 1.342 214 I HN 0.870 nan 8.210 nan 0.000 0.457 215 S N 4.620 120.315 115.700 -0.008 0.000 2.704 215 S HA 0.559 5.029 4.470 -0.000 0.000 0.296 215 S C -0.704 173.940 174.600 0.072 0.000 1.138 215 S CA -1.144 57.120 58.200 0.107 0.000 0.875 215 S CB 1.375 64.718 63.200 0.239 0.000 1.151 215 S HN 0.626 nan 8.310 nan 0.000 0.500 216 N N 0.794 119.541 118.700 0.079 0.000 2.416 216 N HA 0.027 4.766 4.740 -0.000 0.000 0.246 216 N C 1.633 177.176 175.510 0.055 0.000 1.260 216 N CA -0.001 53.095 53.050 0.076 0.000 0.897 216 N CB 0.237 38.764 38.487 0.065 0.000 1.110 216 N HN 0.885 nan 8.380 nan 0.000 0.439 217 I N -2.342 118.258 120.570 0.050 0.000 2.423 217 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 217 I C 0.485 176.593 176.117 -0.015 0.000 1.151 217 I CA 1.377 62.689 61.300 0.020 0.000 1.421 217 I CB -0.466 37.538 38.000 0.007 0.000 1.079 217 I HN 0.431 nan 8.210 nan 0.000 0.431 218 D N 1.348 121.740 120.400 -0.013 0.000 2.738 218 D HA 0.131 4.771 4.640 -0.000 0.000 0.246 218 D C 0.312 176.598 176.300 -0.024 0.000 1.270 218 D CA -0.243 53.738 54.000 -0.032 0.000 0.833 218 D CB 0.209 40.987 40.800 -0.037 0.000 1.040 218 D HN 0.184 nan 8.370 nan 0.000 0.487 219 S N 0.246 115.943 115.700 -0.005 0.000 2.592 219 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 219 S C -0.095 174.484 174.600 -0.035 0.000 1.326 219 S CA -0.271 57.922 58.200 -0.012 0.000 1.024 219 S CB 0.524 63.746 63.200 0.036 0.000 0.921 219 S HN 0.482 nan 8.310 nan 0.000 0.527 220 S N 2.794 118.452 115.700 -0.070 0.000 2.565 220 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 220 S C -0.729 173.800 174.600 -0.118 0.000 1.153 220 S CA -1.010 57.140 58.200 -0.083 0.000 0.835 220 S CB 0.278 63.439 63.200 -0.065 0.000 1.122 220 S HN 0.680 nan 8.310 nan 0.000 0.462 221 I N 2.143 122.639 120.570 -0.124 0.000 2.742 221 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 221 I C -2.128 173.920 176.117 -0.113 0.000 1.186 221 I CA -0.932 60.281 61.300 -0.144 0.000 1.417 221 I CB -0.479 37.448 38.000 -0.121 0.000 1.377 221 I HN 0.430 nan 8.210 nan 0.000 0.556 222 P HA 0.080 nan 4.420 nan 0.000 0.271 222 P C -0.574 176.689 177.300 -0.063 0.000 1.218 222 P CA -0.242 62.808 63.100 -0.082 0.000 0.780 222 P CB 0.510 32.161 31.700 -0.081 0.000 0.901 223 S N 1.663 117.336 115.700 -0.045 0.000 2.525 223 S HA 0.361 4.831 4.470 -0.000 0.000 0.285 223 S C 1.125 175.706 174.600 -0.032 0.000 1.283 223 S CA 0.736 58.914 58.200 -0.038 0.000 1.072 223 S CB -0.599 62.583 63.200 -0.029 0.000 0.867 223 S HN 0.920 nan 8.310 nan 0.000 0.492 224 G N 2.744 111.524 108.800 -0.034 0.000 2.324 224 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.292 224 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.292 224 G C 0.268 175.153 174.900 -0.024 0.000 1.079 224 G CA 0.111 45.194 45.100 -0.028 0.000 1.026 224 G HN 1.038 nan 8.290 nan 0.000 0.506 225 S N -1.172 114.507 115.700 -0.035 0.000 2.651 225 S HA 0.486 4.956 4.470 -0.000 0.000 0.246 225 S C 0.961 175.540 174.600 -0.036 0.000 1.039 225 S CA 0.564 58.746 58.200 -0.029 0.000 1.013 225 S CB 0.447 63.617 63.200 -0.051 0.000 0.861 225 S HN 1.494 nan 8.310 nan 0.000 0.485 226 T N -1.245 113.287 114.554 -0.037 0.000 2.754 226 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 226 T C 1.340 176.023 174.700 -0.027 0.000 0.997 226 T CA 0.206 62.283 62.100 -0.038 0.000 0.982 226 T CB 0.165 69.007 68.868 -0.043 0.000 1.027 226 T HN 1.192 nan 8.240 nan 0.000 0.529 227 G N 2.246 111.027 108.800 -0.031 0.000 2.622 227 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.307 227 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.307 227 G C 0.755 175.657 174.900 0.003 0.000 1.226 227 G CA 0.957 46.040 45.100 -0.028 0.000 0.997 227 G HN 1.268 nan 8.290 nan 0.000 0.551 228 R N 0.695 121.206 120.500 0.019 0.000 2.341 228 R HA 0.302 4.642 4.340 -0.000 0.000 0.213 228 R C 2.092 178.434 176.300 0.070 0.000 1.082 228 R CA 1.790 57.925 56.100 0.057 0.000 1.017 228 R CB -0.454 29.888 30.300 0.070 0.000 0.860 228 R HN 0.470 nan 8.270 nan 0.000 0.473 229 L N 0.199 121.459 121.223 0.062 0.000 2.667 229 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 229 L C -0.206 176.725 176.870 0.102 0.000 1.138 229 L CA -0.372 54.538 54.840 0.116 0.000 0.921 229 L CB 0.073 42.191 42.059 0.098 0.000 1.180 229 L HN 0.056 nan 8.230 nan 0.000 0.487 230 L N 0.837 122.083 121.223 0.038 0.000 4.367 230 L HA -0.267 4.073 4.340 -0.000 0.000 0.424 230 L C 1.352 178.156 176.870 -0.110 0.000 1.152 230 L CA 1.174 56.006 54.840 -0.013 0.000 0.974 230 L CB -2.430 39.648 42.059 0.031 0.000 2.012 230 L HN 0.559 nan 8.230 nan 0.000 0.922 231 G N -2.517 106.213 108.800 -0.117 0.000 2.179 231 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 231 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 231 G C 0.719 175.413 174.900 -0.343 0.000 1.010 231 G CA 0.567 45.550 45.100 -0.194 0.000 0.736 231 G HN 0.378 nan 8.290 nan 0.000 0.513 232 L N -1.782 119.212 121.223 -0.382 0.000 2.519 232 L HA 0.582 4.922 4.340 -0.000 0.000 0.194 232 L C 0.779 177.187 176.870 -0.770 0.000 1.072 232 L CA 1.017 55.397 54.840 -0.767 0.000 0.845 232 L CB -0.037 41.389 42.059 -1.055 0.000 1.138 232 L HN 0.182 nan 8.230 nan 0.000 0.487 233 F N 0.162 120.039 119.950 -0.122 0.000 2.508 233 F HA 0.449 4.976 4.527 -0.000 0.000 0.325 233 F C -1.454 174.306 175.800 -0.067 0.000 1.090 233 F CA -1.877 56.074 58.000 -0.082 0.000 0.945 233 F CB 0.617 39.583 39.000 -0.056 0.000 1.156 233 F HN -0.156 nan 8.300 nan 0.000 0.463 234 P HA 0.018 nan 4.420 nan 0.000 0.231 234 P C -0.745 176.583 177.300 0.047 0.000 1.168 234 P CA 0.924 64.051 63.100 0.044 0.000 0.779 234 P CB 0.235 31.949 31.700 0.024 0.000 0.844 235 D N -1.477 118.965 120.400 0.069 0.000 2.752 235 D HA 0.485 5.125 4.640 -0.000 0.000 0.313 235 D C -0.719 175.593 176.300 0.020 0.000 1.225 235 D CA -1.037 52.984 54.000 0.034 0.000 0.976 235 D CB 0.074 40.884 40.800 0.018 0.000 1.443 235 D HN -0.165 nan 8.370 nan 0.000 0.515 236 A N -0.201 122.611 122.820 -0.013 0.000 2.793 236 A HA 0.400 4.720 4.320 -0.000 0.000 0.301 236 A C -0.446 177.094 177.584 -0.073 0.000 1.172 236 A CA -0.537 51.469 52.037 -0.052 0.000 0.973 236 A CB -1.277 17.703 19.000 -0.032 0.000 1.164 236 A HN 0.435 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.661 118.700 -0.065 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 237 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667