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 1qdc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 1.301 121.699 120.400 -0.003 0.000 2.329 2 D HA 0.546 5.182 4.640 -0.007 0.000 0.246 2 D C -0.542 175.771 176.300 0.020 0.000 1.111 2 D CA 0.499 54.496 54.000 -0.006 0.000 0.941 2 D CB 1.068 41.836 40.800 -0.054 0.000 1.169 2 D HN 0.373 nan 8.370 nan 0.000 0.441 3 T N 1.724 116.299 114.554 0.036 0.000 2.758 3 T HA 0.474 4.820 4.350 -0.007 0.000 0.285 3 T C 0.000 174.735 174.700 0.058 0.000 0.981 3 T CA -0.592 61.547 62.100 0.066 0.000 0.965 3 T CB 0.660 69.579 68.868 0.085 0.000 0.927 3 T HN 0.121 nan 8.240 nan 0.000 0.448 4 I N 3.610 124.226 120.570 0.076 0.000 2.498 4 I HA 0.465 4.631 4.170 -0.007 0.000 0.290 4 I C -0.598 175.600 176.117 0.135 0.000 1.032 4 I CA -0.893 60.439 61.300 0.053 0.000 1.073 4 I CB 2.058 39.971 38.000 -0.145 0.000 1.251 4 I HN 0.324 nan 8.210 nan 0.000 0.426 5 V N 5.128 125.113 119.914 0.117 0.000 2.487 5 V HA 0.863 4.979 4.120 -0.007 0.000 0.298 5 V C -0.014 176.164 176.094 0.140 0.000 1.028 5 V CA -0.392 61.993 62.300 0.140 0.000 0.860 5 V CB 1.755 33.648 31.823 0.118 0.000 0.991 5 V HN 0.917 nan 8.190 nan 0.000 0.427 6 A N 4.239 127.169 122.820 0.183 0.000 2.587 6 A HA 0.905 5.221 4.320 -0.007 0.000 0.293 6 A C -1.424 176.288 177.584 0.214 0.000 1.087 6 A CA -0.583 51.565 52.037 0.185 0.000 0.692 6 A CB 2.222 21.316 19.000 0.156 0.000 1.291 6 A HN 0.603 nan 8.150 nan 0.000 0.407 7 V N 2.291 122.358 119.914 0.255 0.000 2.357 7 V HA 0.416 4.532 4.120 -0.007 0.000 0.284 7 V C -0.190 175.999 176.094 0.158 0.000 1.018 7 V CA -0.347 62.089 62.300 0.225 0.000 0.841 7 V CB 1.005 33.007 31.823 0.298 0.000 0.991 7 V HN 0.985 nan 8.190 nan 0.000 0.437 8 E N 5.203 125.456 120.200 0.088 0.000 2.202 8 E HA 0.699 5.045 4.350 -0.007 0.000 0.272 8 E C -1.388 175.154 176.600 -0.097 0.000 0.951 8 E CA -1.012 55.403 56.400 0.025 0.000 0.813 8 E CB 1.980 31.713 29.700 0.056 0.000 1.151 8 E HN 0.346 nan 8.360 nan 0.000 0.398 9 L N 2.811 123.931 121.223 -0.173 0.000 2.371 9 L HA 0.235 4.571 4.340 -0.007 0.000 0.262 9 L C -0.710 176.134 176.870 -0.043 0.000 1.054 9 L CA -0.317 54.278 54.840 -0.408 0.000 0.924 9 L CB 0.707 42.358 42.059 -0.681 0.000 1.295 9 L HN 0.604 nan 8.230 nan 0.000 0.441 10 D N 0.706 121.070 120.400 -0.060 0.000 2.339 10 D HA 0.115 4.751 4.640 -0.007 0.000 0.241 10 D C 1.277 177.652 176.300 0.124 0.000 1.183 10 D CA 0.063 54.031 54.000 -0.053 0.000 0.859 10 D CB 1.347 41.913 40.800 -0.391 0.000 1.067 10 D HN 0.575 nan 8.370 nan 0.000 0.484 11 T N 1.256 115.959 114.554 0.249 0.000 3.067 11 T HA -0.030 4.316 4.350 -0.007 0.000 0.261 11 T C 0.657 175.489 174.700 0.221 0.000 1.110 11 T CA 0.306 62.534 62.100 0.214 0.000 1.113 11 T CB -0.114 68.870 68.868 0.194 0.000 0.917 11 T HN 0.329 nan 8.240 nan 0.000 0.499 12 Y N 3.687 124.048 120.300 0.101 0.000 2.328 12 Y HA 0.460 5.006 4.550 -0.006 0.000 0.333 12 Y C -2.816 173.154 175.900 0.117 0.000 0.958 12 Y CA -3.385 54.774 58.100 0.099 0.000 1.167 12 Y CB 1.973 40.500 38.460 0.113 0.000 1.151 12 Y HN -0.045 nan 8.280 nan 0.000 0.470 13 P HA 0.139 nan 4.420 nan 0.000 0.279 13 P C -1.281 175.767 177.300 -0.420 0.000 1.318 13 P CA -0.028 62.882 63.100 -0.316 0.000 0.819 13 P CB 0.378 31.905 31.700 -0.288 0.000 0.927 14 N N 1.782 120.404 118.700 -0.129 0.000 2.949 14 N HA 0.068 4.804 4.740 -0.007 0.000 0.243 14 N C 1.499 176.970 175.510 -0.065 0.000 1.113 14 N CA -0.223 52.808 53.050 -0.032 0.000 0.980 14 N CB 0.256 38.799 38.487 0.092 0.000 1.256 14 N HN 0.342 nan 8.380 nan 0.000 0.508 15 T N -2.342 112.146 114.554 -0.109 0.000 2.897 15 T HA -0.201 4.145 4.350 -0.007 0.000 0.271 15 T C 0.932 175.590 174.700 -0.070 0.000 1.084 15 T CA 1.190 63.225 62.100 -0.108 0.000 1.123 15 T CB -0.202 68.592 68.868 -0.123 0.000 0.865 15 T HN 0.303 nan 8.240 nan 0.000 0.496 16 D N 2.509 122.885 120.400 -0.041 0.000 2.263 16 D HA -0.045 4.591 4.640 -0.007 0.000 0.208 16 D C 1.724 178.003 176.300 -0.034 0.000 0.971 16 D CA 0.873 54.855 54.000 -0.030 0.000 0.867 16 D CB -0.641 40.152 40.800 -0.011 0.000 0.929 16 D HN 0.781 nan 8.370 nan 0.000 0.492 17 I N -4.534 116.015 120.570 -0.036 0.000 3.889 17 I HA 0.576 4.742 4.170 -0.007 0.000 0.332 17 I C 1.183 177.261 176.117 -0.064 0.000 1.493 17 I CA -0.125 61.149 61.300 -0.044 0.000 1.158 17 I CB 0.374 38.355 38.000 -0.031 0.000 1.117 17 I HN 0.061 nan 8.210 nan 0.000 0.411 18 G N 0.574 109.326 108.800 -0.079 0.000 2.218 18 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.216 18 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.216 18 G C -0.222 174.589 174.900 -0.149 0.000 0.994 18 G CA -0.080 44.959 45.100 -0.103 0.000 0.637 18 G HN 0.448 nan 8.290 nan 0.000 0.505 19 D N 2.722 123.032 120.400 -0.150 0.000 2.443 19 D HA 0.415 5.051 4.640 -0.007 0.000 0.239 19 D C -1.408 174.663 176.300 -0.382 0.000 1.136 19 D CA -0.620 53.228 54.000 -0.254 0.000 0.879 19 D CB 1.199 41.927 40.800 -0.119 0.000 1.195 19 D HN 0.255 nan 8.370 nan 0.000 0.443 20 P HA 0.063 nan 4.420 nan 0.000 0.274 20 P C -0.319 176.526 177.300 -0.758 0.000 1.246 20 P CA -0.446 62.207 63.100 -0.744 0.000 0.795 20 P CB 0.495 31.565 31.700 -1.051 0.000 1.006 21 S N 0.200 115.499 115.700 -0.668 0.000 3.033 21 S HA 0.214 4.680 4.470 -0.007 0.000 0.258 21 S C -0.062 174.410 174.600 -0.213 0.000 1.207 21 S CA -0.217 57.763 58.200 -0.366 0.000 1.248 21 S CB -1.672 61.426 63.200 -0.171 0.000 0.932 21 S HN 0.506 nan 8.310 nan 0.000 0.472 22 Y N -4.496 115.807 120.300 0.004 0.000 2.702 22 Y HA 0.670 5.216 4.550 -0.006 0.000 0.336 22 Y C -3.681 172.359 175.900 0.234 0.000 1.203 22 Y CA -3.409 54.731 58.100 0.066 0.000 1.072 22 Y CB -0.243 38.252 38.460 0.059 0.000 1.327 22 Y HN -0.157 nan 8.280 nan 0.000 0.456 23 P HA 0.224 nan 4.420 nan 0.000 0.269 23 P C -0.818 176.853 177.300 0.619 0.000 1.209 23 P CA 0.794 64.109 63.100 0.358 0.000 0.776 23 P CB 0.305 32.045 31.700 0.066 0.000 0.876 24 H N 0.704 120.108 119.070 0.555 0.000 2.967 24 H HA 0.504 5.056 4.556 -0.007 0.000 0.318 24 H C -1.034 174.505 175.328 0.351 0.000 1.375 24 H CA -1.057 55.298 56.048 0.511 0.000 1.132 24 H CB 0.467 30.460 29.762 0.385 0.000 1.848 24 H HN 0.309 nan 8.280 nan 0.000 0.524 25 I N -0.604 120.095 120.570 0.215 0.000 2.493 25 I HA 0.875 5.041 4.170 -0.007 0.000 0.298 25 I C -0.196 176.002 176.117 0.134 0.000 0.998 25 I CA -0.773 60.519 61.300 -0.014 0.000 1.137 25 I CB 2.106 39.996 38.000 -0.183 0.000 1.310 25 I HN 0.770 nan 8.210 nan 0.000 0.445 26 G N 5.450 114.310 108.800 0.100 0.000 2.672 26 G HA2 0.705 4.661 3.960 -0.007 0.000 0.292 26 G HA3 0.705 4.661 3.960 -0.007 0.000 0.292 26 G C -1.400 173.550 174.900 0.082 0.000 1.375 26 G CA -0.874 44.298 45.100 0.121 0.000 0.890 26 G HN 0.641 nan 8.290 nan 0.000 0.476 27 I N 1.477 122.073 120.570 0.044 0.000 2.355 27 I HA 0.261 4.427 4.170 -0.007 0.000 0.288 27 I C -1.084 175.021 176.117 -0.020 0.000 0.999 27 I CA -0.740 60.586 61.300 0.043 0.000 1.163 27 I CB 1.792 39.821 38.000 0.049 0.000 1.316 27 I HN 0.208 nan 8.210 nan 0.000 0.454 28 D N 7.875 128.311 120.400 0.059 0.000 2.303 28 D HA 0.404 5.040 4.640 -0.007 0.000 0.236 28 D C -0.287 176.071 176.300 0.098 0.000 1.068 28 D CA -0.206 53.825 54.000 0.051 0.000 0.830 28 D CB 2.333 43.230 40.800 0.163 0.000 1.109 28 D HN 0.164 nan 8.370 nan 0.000 0.496 29 I N 2.435 123.024 120.570 0.031 0.000 2.388 29 I HA 0.118 4.284 4.170 -0.007 0.000 0.281 29 I C 0.700 176.866 176.117 0.081 0.000 1.046 29 I CA -0.495 60.855 61.300 0.083 0.000 1.187 29 I CB 0.537 38.585 38.000 0.080 0.000 1.351 29 I HN 0.453 nan 8.210 nan 0.000 0.472 30 K N 1.639 122.144 120.400 0.176 0.000 3.274 30 K HA -0.197 4.119 4.320 -0.007 0.000 0.300 30 K C 0.215 176.859 176.600 0.073 0.000 1.230 30 K CA 1.074 57.477 56.287 0.195 0.000 0.884 30 K CB -0.894 31.673 32.500 0.111 0.000 1.242 30 K HN 0.621 nan 8.250 nan 0.000 0.467 31 S N -1.034 114.549 115.700 -0.194 0.000 2.543 31 S HA 0.323 4.789 4.470 -0.007 0.000 0.274 31 S C 0.176 174.108 174.600 -1.114 0.000 1.149 31 S CA -0.368 57.447 58.200 -0.641 0.000 0.866 31 S CB 2.176 65.198 63.200 -0.296 0.000 1.111 31 S HN 0.113 nan 8.310 nan 0.000 0.457 32 V N 3.864 122.954 119.914 -1.373 0.000 2.970 32 V HA 0.197 4.313 4.120 -0.007 0.000 0.260 32 V C 0.928 176.816 176.094 -0.343 0.000 1.100 32 V CA 1.252 63.040 62.300 -0.853 0.000 1.122 32 V CB -0.525 31.014 31.823 -0.474 0.000 0.721 32 V HN 0.721 nan 8.190 nan 0.000 0.483 33 R N 1.659 121.974 120.500 -0.308 0.000 2.429 33 R HA 0.247 4.583 4.340 -0.007 0.000 0.302 33 R C 0.469 176.674 176.300 -0.159 0.000 1.268 33 R CA -0.052 55.942 56.100 -0.178 0.000 1.090 33 R CB 0.195 30.405 30.300 -0.151 0.000 1.102 33 R HN 0.340 nan 8.270 nan 0.000 0.522 34 S N 2.703 118.334 115.700 -0.115 0.000 2.599 34 S HA -0.060 4.406 4.470 -0.007 0.000 0.303 34 S C 1.259 175.765 174.600 -0.157 0.000 1.267 34 S CA 0.006 58.143 58.200 -0.105 0.000 1.055 34 S CB 0.562 63.745 63.200 -0.028 0.000 0.790 34 S HN 0.441 nan 8.310 nan 0.000 0.500 35 K N 1.484 121.723 120.400 -0.268 0.000 2.155 35 K HA 0.105 4.421 4.320 -0.007 0.000 0.203 35 K C 0.532 176.939 176.600 -0.321 0.000 1.052 35 K CA 1.062 57.098 56.287 -0.419 0.000 0.948 35 K CB -0.050 31.841 32.500 -1.016 0.000 0.728 35 K HN 0.481 nan 8.250 nan 0.000 0.448 36 K N 0.169 120.426 120.400 -0.238 0.000 2.543 36 K HA 0.200 4.516 4.320 -0.007 0.000 0.255 36 K C -1.311 175.294 176.600 0.008 0.000 0.934 36 K CA -0.327 55.922 56.287 -0.063 0.000 0.810 36 K CB 1.720 34.231 32.500 0.019 0.000 1.315 36 K HN 0.042 nan 8.250 nan 0.000 0.433 37 T N -0.300 114.288 114.554 0.056 0.000 2.887 37 T HA 0.943 5.289 4.350 -0.007 0.000 0.292 37 T C -1.077 173.718 174.700 0.158 0.000 1.087 37 T CA -0.846 61.329 62.100 0.126 0.000 1.009 37 T CB 1.804 70.726 68.868 0.090 0.000 1.203 37 T HN 0.660 nan 8.240 nan 0.000 0.518 38 A N 0.906 123.865 122.820 0.231 0.000 2.547 38 A HA 0.728 5.044 4.320 -0.007 0.000 0.297 38 A C -0.577 177.196 177.584 0.315 0.000 1.056 38 A CA -1.032 51.135 52.037 0.217 0.000 0.688 38 A CB 1.499 20.589 19.000 0.149 0.000 1.282 38 A HN 1.064 nan 8.150 nan 0.000 0.400 39 K N 0.723 121.246 120.400 0.205 0.000 2.448 39 K HA 0.212 4.528 4.320 -0.007 0.000 0.278 39 K C -1.064 175.690 176.600 0.256 0.000 1.009 39 K CA 0.299 56.634 56.287 0.081 0.000 0.995 39 K CB 0.398 32.677 32.500 -0.369 0.000 0.917 39 K HN 0.654 nan 8.250 nan 0.000 0.481 40 W N 5.792 127.159 121.300 0.112 0.000 2.499 40 W HA 0.314 4.970 4.660 -0.007 0.000 0.320 40 W C -1.165 175.432 176.519 0.131 0.000 1.010 40 W CA -1.118 56.303 57.345 0.127 0.000 1.267 40 W CB 0.735 30.282 29.460 0.146 0.000 1.316 40 W HN 0.504 nan 8.180 nan 0.000 0.431 41 N N 7.086 125.824 118.700 0.065 0.000 2.895 41 N HA 0.004 4.740 4.740 -0.007 0.000 0.277 41 N C 0.424 175.757 175.510 -0.294 0.000 1.185 41 N CA 0.085 53.075 53.050 -0.100 0.000 1.106 41 N CB 0.242 38.734 38.487 0.008 0.000 1.422 41 N HN 0.457 nan 8.380 nan 0.000 0.521 42 M N 1.246 120.384 119.600 -0.769 0.000 2.248 42 M HA -0.034 4.443 4.480 -0.007 0.000 0.345 42 M C -0.324 175.748 176.300 -0.381 0.000 1.243 42 M CA 0.690 55.486 55.300 -0.840 0.000 1.090 42 M CB 0.325 32.208 32.600 -1.195 0.000 1.683 42 M HN 0.279 nan 8.290 nan 0.000 0.450 43 Q N 3.733 123.301 119.800 -0.386 0.000 2.368 43 Q HA 0.261 4.597 4.340 -0.007 0.000 0.263 43 Q C -0.617 175.246 176.000 -0.227 0.000 1.009 43 Q CA -0.645 54.888 55.803 -0.450 0.000 0.818 43 Q CB 1.110 29.347 28.738 -0.836 0.000 1.239 43 Q HN 0.584 nan 8.270 nan 0.000 0.464 44 N N 1.211 119.829 118.700 -0.137 0.000 2.440 44 N HA -0.006 4.730 4.740 -0.007 0.000 0.265 44 N C 0.808 176.296 175.510 -0.037 0.000 1.239 44 N CA 1.708 54.728 53.050 -0.050 0.000 0.909 44 N CB 0.641 39.099 38.487 -0.049 0.000 1.066 44 N HN 0.941 nan 8.380 nan 0.000 0.474 45 G N 2.347 111.160 108.800 0.021 0.000 2.179 45 G HA2 -0.232 3.725 3.960 -0.007 0.000 0.260 45 G HA3 -0.232 3.725 3.960 -0.007 0.000 0.260 45 G C -0.099 174.812 174.900 0.017 0.000 0.977 45 G CA 0.191 45.306 45.100 0.025 0.000 0.641 45 G HN 0.567 nan 8.290 nan 0.000 0.533 46 K N 0.306 120.705 120.400 -0.001 0.000 2.123 46 K HA 0.650 4.966 4.320 -0.007 0.000 0.259 46 K C 0.314 176.992 176.600 0.129 0.000 0.960 46 K CA -0.801 55.489 56.287 0.005 0.000 0.872 46 K CB 2.285 34.687 32.500 -0.163 0.000 1.079 46 K HN 0.091 nan 8.250 nan 0.000 0.440 47 V N 1.710 121.678 119.914 0.090 0.000 2.488 47 V HA 0.362 4.478 4.120 -0.007 0.000 0.277 47 V C 0.857 176.905 176.094 -0.076 0.000 1.046 47 V CA -0.273 62.019 62.300 -0.012 0.000 0.986 47 V CB 0.974 32.794 31.823 -0.004 0.000 0.989 47 V HN 0.884 nan 8.190 nan 0.000 0.475 48 G N 3.157 111.582 108.800 -0.624 0.000 2.644 48 G HA2 0.702 4.658 3.960 -0.007 0.000 0.307 48 G HA3 0.702 4.658 3.960 -0.007 0.000 0.307 48 G C -0.809 173.609 174.900 -0.803 0.000 1.250 48 G CA -0.504 44.034 45.100 -0.937 0.000 0.996 48 G HN 0.568 nan 8.290 nan 0.000 0.489 49 T N -0.134 114.170 114.554 -0.416 0.000 2.861 49 T HA 0.683 5.029 4.350 -0.007 0.000 0.287 49 T C -0.354 174.268 174.700 -0.130 0.000 1.003 49 T CA -0.135 61.853 62.100 -0.187 0.000 0.977 49 T CB 1.694 70.497 68.868 -0.109 0.000 0.996 49 T HN 0.967 nan 8.240 nan 0.000 0.448 50 A N 2.502 125.139 122.820 -0.305 0.000 2.343 50 A HA 0.697 5.013 4.320 -0.007 0.000 0.316 50 A C -1.030 176.382 177.584 -0.288 0.000 1.104 50 A CA -0.619 51.151 52.037 -0.445 0.000 0.768 50 A CB 0.918 19.294 19.000 -1.041 0.000 1.213 50 A HN 0.904 nan 8.150 nan 0.000 0.456 51 H N 2.679 121.620 119.070 -0.215 0.000 2.658 51 H HA 0.579 5.132 4.556 -0.006 0.000 0.337 51 H C -1.751 173.533 175.328 -0.073 0.000 1.009 51 H CA -0.287 55.691 56.048 -0.117 0.000 1.231 51 H CB 1.081 30.791 29.762 -0.087 0.000 1.508 51 H HN 0.561 nan 8.280 nan 0.000 0.517 52 I N 6.972 127.421 120.570 -0.201 0.000 2.433 52 I HA 0.313 4.480 4.170 -0.007 0.000 0.292 52 I C -0.004 176.035 176.117 -0.129 0.000 1.001 52 I CA -0.566 60.696 61.300 -0.064 0.000 1.119 52 I CB 1.760 39.770 38.000 0.017 0.000 1.289 52 I HN 0.412 nan 8.210 nan 0.000 0.438 53 I N 3.092 123.606 120.570 -0.094 0.000 2.865 53 I HA 0.693 4.859 4.170 -0.007 0.000 0.302 53 I C -1.708 174.245 176.117 -0.274 0.000 1.140 53 I CA -1.036 60.131 61.300 -0.222 0.000 1.021 53 I CB 2.451 40.384 38.000 -0.111 0.000 1.233 53 I HN 0.602 nan 8.210 nan 0.000 0.427 54 Y N 3.866 123.761 120.300 -0.676 0.000 2.521 54 Y HA 0.550 5.097 4.550 -0.005 0.000 0.332 54 Y C -1.909 173.746 175.900 -0.409 0.000 1.121 54 Y CA -0.657 57.099 58.100 -0.574 0.000 1.037 54 Y CB 1.989 39.942 38.460 -0.845 0.000 1.330 54 Y HN 0.943 nan 8.280 nan 0.000 0.452 55 N N 0.463 118.589 118.700 -0.956 0.000 2.308 55 N HA 0.296 5.032 4.740 -0.007 0.000 0.283 55 N C -0.580 174.469 175.510 -0.770 0.000 1.105 55 N CA -0.223 52.464 53.050 -0.605 0.000 0.840 55 N CB 1.862 40.150 38.487 -0.332 0.000 1.633 55 N HN 0.453 nan 8.380 nan 0.000 0.476 56 S N 0.185 115.672 115.700 -0.355 0.000 2.507 56 S HA -0.065 4.401 4.470 -0.007 0.000 0.235 56 S C 1.220 175.717 174.600 -0.172 0.000 0.988 56 S CA 0.684 58.769 58.200 -0.192 0.000 0.944 56 S CB -0.458 62.748 63.200 0.011 0.000 0.762 56 S HN 0.381 nan 8.310 nan 0.000 0.526 57 V N 2.428 122.228 119.914 -0.189 0.000 2.273 57 V HA -0.082 4.034 4.120 -0.007 0.000 0.242 57 V C 2.312 178.313 176.094 -0.154 0.000 1.035 57 V CA 1.886 64.103 62.300 -0.139 0.000 1.013 57 V CB -0.651 31.099 31.823 -0.122 0.000 0.652 57 V HN 0.411 nan 8.190 nan 0.000 0.452 58 D N -0.326 119.953 120.400 -0.201 0.000 2.234 58 D HA -0.038 4.598 4.640 -0.007 0.000 0.205 58 D C 0.994 177.176 176.300 -0.197 0.000 0.962 58 D CA 0.402 54.294 54.000 -0.181 0.000 0.855 58 D CB -0.187 40.503 40.800 -0.184 0.000 0.951 58 D HN 0.415 nan 8.370 nan 0.000 0.500 59 K N 0.050 120.263 120.400 -0.312 0.000 3.150 59 K HA -0.226 4.090 4.320 -0.007 0.000 0.267 59 K C 0.126 176.666 176.600 -0.099 0.000 1.028 59 K CA 0.276 56.422 56.287 -0.235 0.000 0.753 59 K CB -1.117 31.343 32.500 -0.066 0.000 1.288 59 K HN 0.148 nan 8.250 nan 0.000 0.473 60 R N 1.340 121.724 120.500 -0.193 0.000 2.513 60 R HA 0.374 4.710 4.340 -0.007 0.000 0.301 60 R C -1.382 174.984 176.300 0.110 0.000 0.968 60 R CA -0.911 55.178 56.100 -0.018 0.000 0.872 60 R CB 0.976 31.237 30.300 -0.064 0.000 1.177 60 R HN 0.101 nan 8.270 nan 0.000 0.444 61 L N 3.273 124.659 121.223 0.272 0.000 2.257 61 L HA 0.452 4.789 4.340 -0.007 0.000 0.290 61 L C -1.211 175.771 176.870 0.187 0.000 1.044 61 L CA 0.325 55.348 54.840 0.305 0.000 0.810 61 L CB 1.635 43.901 42.059 0.345 0.000 1.193 61 L HN 0.570 nan 8.230 nan 0.000 0.425 62 S N 3.548 119.319 115.700 0.118 0.000 2.536 62 S HA 0.962 5.428 4.470 -0.007 0.000 0.298 62 S C -0.781 173.872 174.600 0.088 0.000 1.083 62 S CA -0.458 57.797 58.200 0.091 0.000 0.995 62 S CB 1.833 65.062 63.200 0.050 0.000 1.058 62 S HN 0.896 nan 8.310 nan 0.000 0.488 63 A N 1.792 124.659 122.820 0.079 0.000 2.422 63 A HA 0.798 5.114 4.320 -0.007 0.000 0.302 63 A C -1.402 176.197 177.584 0.026 0.000 1.041 63 A CA -0.626 51.445 52.037 0.057 0.000 0.708 63 A CB 1.262 20.297 19.000 0.058 0.000 1.257 63 A HN 0.609 nan 8.150 nan 0.000 0.414 64 V N 2.294 122.217 119.914 0.015 0.000 2.483 64 V HA 0.559 4.675 4.120 -0.007 0.000 0.297 64 V C -0.619 175.437 176.094 -0.064 0.000 1.027 64 V CA -0.530 61.762 62.300 -0.013 0.000 0.855 64 V CB 1.575 33.394 31.823 -0.006 0.000 0.995 64 V HN 0.713 nan 8.190 nan 0.000 0.424 65 V N 4.275 124.127 119.914 -0.105 0.000 2.540 65 V HA 0.889 5.005 4.120 -0.007 0.000 0.302 65 V C -0.058 175.992 176.094 -0.075 0.000 1.035 65 V CA -0.171 62.031 62.300 -0.162 0.000 0.873 65 V CB 1.949 33.534 31.823 -0.396 0.000 0.992 65 V HN 1.080 nan 8.190 nan 0.000 0.428 66 S N 3.768 119.401 115.700 -0.111 0.000 2.615 66 S HA 0.804 5.270 4.470 -0.007 0.000 0.269 66 S C -1.744 172.706 174.600 -0.249 0.000 1.161 66 S CA -0.840 57.317 58.200 -0.073 0.000 0.817 66 S CB 1.638 64.840 63.200 0.003 0.000 1.131 66 S HN 0.375 nan 8.310 nan 0.000 0.467 67 Y N 0.083 120.436 120.300 0.088 0.000 2.485 67 Y HA 0.633 5.179 4.550 -0.007 0.000 0.345 67 Y C -2.599 173.310 175.900 0.016 0.000 0.998 67 Y CA -2.214 55.906 58.100 0.034 0.000 1.059 67 Y CB 1.250 39.740 38.460 0.050 0.000 1.234 67 Y HN 0.463 nan 8.280 nan 0.000 0.461 68 P HA 0.052 nan 4.420 nan 0.000 0.264 68 P C -0.523 176.826 177.300 0.082 0.000 1.193 68 P CA 0.715 63.864 63.100 0.083 0.000 0.763 68 P CB 0.192 31.927 31.700 0.058 0.000 0.810 69 N N -0.805 117.929 118.700 0.057 0.000 2.800 69 N HA -0.187 4.549 4.740 -0.007 0.000 0.250 69 N C -0.186 175.357 175.510 0.056 0.000 1.078 69 N CA 0.495 53.571 53.050 0.044 0.000 0.804 69 N CB -1.040 37.465 38.487 0.031 0.000 1.135 69 N HN 0.543 nan 8.380 nan 0.000 0.565 70 A N -0.289 122.584 122.820 0.089 0.000 2.437 70 A HA 0.641 4.957 4.320 -0.007 0.000 0.292 70 A C -0.682 176.963 177.584 0.103 0.000 1.173 70 A CA -0.552 51.547 52.037 0.104 0.000 0.785 70 A CB 1.083 20.182 19.000 0.165 0.000 1.351 70 A HN 0.067 nan 8.150 nan 0.000 0.431 71 D N 1.062 121.524 120.400 0.102 0.000 2.362 71 D HA 0.433 5.069 4.640 -0.007 0.000 0.242 71 D C 0.534 176.910 176.300 0.127 0.000 1.132 71 D CA 0.675 54.730 54.000 0.091 0.000 0.907 71 D CB 1.049 41.895 40.800 0.077 0.000 1.195 71 D HN 0.583 nan 8.370 nan 0.000 0.429 72 S N -0.385 115.371 115.700 0.094 0.000 2.638 72 S HA 0.803 5.269 4.470 -0.007 0.000 0.298 72 S C -0.505 174.156 174.600 0.101 0.000 1.111 72 S CA -0.988 57.268 58.200 0.093 0.000 1.027 72 S CB 1.867 65.090 63.200 0.038 0.000 1.064 72 S HN 0.454 nan 8.310 nan 0.000 0.525 73 A N 1.586 124.472 122.820 0.110 0.000 2.317 73 A HA 0.767 5.083 4.320 -0.007 0.000 0.327 73 A C -0.082 177.529 177.584 0.045 0.000 1.178 73 A CA -0.673 51.428 52.037 0.107 0.000 0.817 73 A CB 0.849 19.953 19.000 0.174 0.000 1.189 73 A HN 0.827 nan 8.150 nan 0.000 0.489 74 T N 0.935 115.519 114.554 0.051 0.000 2.893 74 T HA 0.606 4.952 4.350 -0.007 0.000 0.293 74 T C -1.235 173.499 174.700 0.057 0.000 1.027 74 T CA -0.457 61.666 62.100 0.039 0.000 0.988 74 T CB 1.601 70.490 68.868 0.035 0.000 1.043 74 T HN 0.968 nan 8.240 nan 0.000 0.461 75 V N 2.099 122.049 119.914 0.061 0.000 2.808 75 V HA 0.771 4.887 4.120 -0.007 0.000 0.308 75 V C -1.258 174.896 176.094 0.101 0.000 1.099 75 V CA -0.289 62.062 62.300 0.085 0.000 0.920 75 V CB 2.320 34.196 31.823 0.089 0.000 1.014 75 V HN 0.997 nan 8.190 nan 0.000 0.425 76 S N 5.153 120.927 115.700 0.122 0.000 2.570 76 S HA 0.829 5.295 4.470 -0.007 0.000 0.286 76 S C -1.826 172.914 174.600 0.234 0.000 1.099 76 S CA -0.514 57.772 58.200 0.143 0.000 0.913 76 S CB 1.967 65.221 63.200 0.089 0.000 1.085 76 S HN 0.821 nan 8.310 nan 0.000 0.480 77 Y N 1.157 121.501 120.300 0.073 0.000 2.442 77 Y HA 0.272 4.818 4.550 -0.006 0.000 0.330 77 Y C -1.696 174.254 175.900 0.083 0.000 1.100 77 Y CA -0.884 57.260 58.100 0.073 0.000 1.034 77 Y CB 1.213 39.723 38.460 0.082 0.000 1.285 77 Y HN 0.615 nan 8.280 nan 0.000 0.440 78 D N 5.244 125.387 120.400 -0.428 0.000 2.343 78 D HA 0.367 5.003 4.640 -0.007 0.000 0.255 78 D C -0.964 175.115 176.300 -0.368 0.000 1.187 78 D CA 0.473 54.291 54.000 -0.303 0.000 0.875 78 D CB 1.941 42.581 40.800 -0.267 0.000 1.136 78 D HN 0.330 nan 8.370 nan 0.000 0.469 79 V N 2.482 122.372 119.914 -0.039 0.000 2.817 79 V HA 0.132 4.248 4.120 -0.007 0.000 0.303 79 V C -1.669 174.516 176.094 0.152 0.000 1.151 79 V CA -0.851 61.483 62.300 0.057 0.000 0.929 79 V CB 2.533 34.481 31.823 0.207 0.000 1.030 79 V HN 0.344 nan 8.190 nan 0.000 0.427 80 D N 5.313 125.756 120.400 0.072 0.000 2.396 80 D HA 0.325 4.961 4.640 -0.007 0.000 0.225 80 D C 1.126 177.425 176.300 -0.002 0.000 1.121 80 D CA -0.150 53.890 54.000 0.066 0.000 0.853 80 D CB 1.467 42.253 40.800 -0.023 0.000 1.043 80 D HN 0.592 nan 8.370 nan 0.000 0.500 81 L N 2.628 123.855 121.223 0.006 0.000 2.353 81 L HA -0.133 4.203 4.340 -0.007 0.000 0.220 81 L C 1.266 177.943 176.870 -0.321 0.000 1.133 81 L CA 0.612 55.380 54.840 -0.120 0.000 0.798 81 L CB -0.094 41.858 42.059 -0.179 0.000 0.922 81 L HN 0.345 nan 8.230 nan 0.000 0.445 82 D N 0.036 120.083 120.400 -0.588 0.000 2.178 82 D HA -0.154 4.482 4.640 -0.007 0.000 0.201 82 D C 1.650 177.540 176.300 -0.684 0.000 0.980 82 D CA 1.000 54.226 54.000 -1.290 0.000 0.842 82 D CB -0.272 39.863 40.800 -1.109 0.000 0.948 82 D HN 0.337 nan 8.370 nan 0.000 0.472 83 N N -0.182 118.327 118.700 -0.319 0.000 2.422 83 N HA -0.002 4.734 4.740 -0.007 0.000 0.181 83 N C 1.512 176.999 175.510 -0.038 0.000 1.080 83 N CA 0.148 53.117 53.050 -0.136 0.000 0.893 83 N CB 0.948 39.384 38.487 -0.085 0.000 0.973 83 N HN 0.137 nan 8.380 nan 0.000 0.456 84 V N 0.069 119.969 119.914 -0.024 0.000 2.911 84 V HA 0.238 4.354 4.120 -0.007 0.000 0.237 84 V C 0.864 177.021 176.094 0.104 0.000 1.156 84 V CA 0.454 62.784 62.300 0.049 0.000 1.180 84 V CB 0.474 32.332 31.823 0.058 0.000 0.932 84 V HN -0.001 nan 8.190 nan 0.000 0.483 85 L N 1.865 123.176 121.223 0.147 0.000 2.334 85 L HA 0.481 4.817 4.340 -0.007 0.000 0.270 85 L C -2.324 174.819 176.870 0.456 0.000 1.018 85 L CA -1.860 53.132 54.840 0.253 0.000 0.811 85 L CB 1.460 43.664 42.059 0.243 0.000 1.271 85 L HN 0.078 nan 8.230 nan 0.000 0.443 86 P HA 0.057 nan 4.420 nan 0.000 0.274 86 P C -0.284 177.135 177.300 0.199 0.000 1.246 86 P CA -0.424 62.862 63.100 0.310 0.000 0.795 86 P CB 0.571 32.381 31.700 0.184 0.000 1.006 87 E N -0.236 119.818 120.200 -0.244 0.000 2.274 87 E HA -0.105 4.241 4.350 -0.007 0.000 0.194 87 E C -0.396 175.931 176.600 -0.454 0.000 0.996 87 E CA 0.651 56.498 56.400 -0.922 0.000 0.840 87 E CB -0.214 28.633 29.700 -1.422 0.000 0.772 87 E HN 0.386 nan 8.360 nan 0.000 0.491 88 W N 1.318 122.543 121.300 -0.126 0.000 2.475 88 W HA 0.437 5.094 4.660 -0.006 0.000 0.317 88 W C -0.399 176.109 176.519 -0.017 0.000 1.046 88 W CA -0.774 56.533 57.345 -0.063 0.000 1.215 88 W CB 1.858 31.246 29.460 -0.119 0.000 1.335 88 W HN -0.091 nan 8.180 nan 0.000 0.471 89 V N 0.436 120.473 119.914 0.206 0.000 3.165 89 V HA 0.694 4.810 4.120 -0.007 0.000 0.309 89 V C -0.817 175.330 176.094 0.089 0.000 1.267 89 V CA -1.790 60.580 62.300 0.116 0.000 1.067 89 V CB 2.195 34.050 31.823 0.054 0.000 1.082 89 V HN 0.529 nan 8.190 nan 0.000 0.451 90 R N -0.013 120.493 120.500 0.009 0.000 2.740 90 R HA 0.847 5.183 4.340 -0.007 0.000 0.282 90 R C -1.136 175.053 176.300 -0.186 0.000 0.969 90 R CA -0.553 55.526 56.100 -0.036 0.000 0.918 90 R CB 2.291 32.569 30.300 -0.038 0.000 1.175 90 R HN 1.017 nan 8.270 nan 0.000 0.464 91 V N -0.971 118.809 119.914 -0.223 0.000 2.769 91 V HA 1.022 5.138 4.120 -0.007 0.000 0.312 91 V C -0.022 175.851 176.094 -0.368 0.000 1.058 91 V CA -0.389 61.646 62.300 -0.442 0.000 0.952 91 V CB 1.673 33.214 31.823 -0.471 0.000 1.019 91 V HN 0.913 nan 8.190 nan 0.000 0.445 92 G N 1.920 110.186 108.800 -0.889 0.000 2.548 92 G HA2 0.627 4.583 3.960 -0.007 0.000 0.301 92 G HA3 0.627 4.583 3.960 -0.007 0.000 0.301 92 G C -1.966 172.388 174.900 -0.910 0.000 1.349 92 G CA -0.998 43.658 45.100 -0.739 0.000 0.792 92 G HN 0.878 nan 8.290 nan 0.000 0.481 93 L N 0.351 121.215 121.223 -0.598 0.000 2.362 93 L HA 0.808 5.144 4.340 -0.007 0.000 0.271 93 L C -0.001 176.820 176.870 -0.082 0.000 1.002 93 L CA -0.881 53.683 54.840 -0.460 0.000 0.818 93 L CB 2.247 43.825 42.059 -0.803 0.000 1.298 93 L HN 0.596 nan 8.230 nan 0.000 0.420 94 S N 1.230 116.896 115.700 -0.056 0.000 2.564 94 S HA 0.958 5.425 4.470 -0.007 0.000 0.274 94 S C -1.375 173.155 174.600 -0.117 0.000 1.124 94 S CA -0.138 58.009 58.200 -0.087 0.000 0.869 94 S CB 2.042 65.121 63.200 -0.201 0.000 1.105 94 S HN 0.833 nan 8.310 nan 0.000 0.472 95 A N 1.645 124.402 122.820 -0.105 0.000 2.610 95 A HA 0.924 5.240 4.320 -0.007 0.000 0.291 95 A C -0.760 176.791 177.584 -0.055 0.000 1.086 95 A CA -0.243 51.753 52.037 -0.068 0.000 0.677 95 A CB 1.161 20.128 19.000 -0.054 0.000 1.278 95 A HN 1.837 nan 8.150 nan 0.000 0.414 96 S N -0.877 114.809 115.700 -0.024 0.000 2.611 96 S HA 0.913 5.379 4.470 -0.007 0.000 0.268 96 S C -0.537 174.063 174.600 0.001 0.000 1.156 96 S CA 0.082 58.270 58.200 -0.021 0.000 0.817 96 S CB 1.321 64.504 63.200 -0.027 0.000 1.122 96 S HN 2.294 nan 8.310 nan 0.000 0.466 97 T N -2.297 112.251 114.554 -0.010 0.000 2.864 97 T HA 0.921 5.267 4.350 -0.007 0.000 0.299 97 T C 0.297 174.975 174.700 -0.037 0.000 1.166 97 T CA -0.218 61.878 62.100 -0.008 0.000 1.007 97 T CB 1.229 70.097 68.868 -0.000 0.000 1.219 97 T HN 1.451 nan 8.240 nan 0.000 0.506 98 G N -0.129 108.631 108.800 -0.068 0.000 3.418 98 G HA2 0.465 4.421 3.960 -0.007 0.000 0.179 98 G HA3 0.465 4.421 3.960 -0.007 0.000 0.179 98 G C 0.472 175.273 174.900 -0.166 0.000 1.212 98 G CA -0.039 44.994 45.100 -0.111 0.000 0.935 98 G HN 0.812 nan 8.290 nan 0.000 0.716 99 L N -0.332 120.715 121.223 -0.292 0.000 2.042 99 L HA 0.248 4.584 4.340 -0.007 0.000 0.210 99 L C 0.536 177.150 176.870 -0.427 0.000 1.076 99 L CA 1.163 55.742 54.840 -0.434 0.000 0.749 99 L CB -0.665 40.968 42.059 -0.709 0.000 0.893 99 L HN 0.329 nan 8.230 nan 0.000 0.432 100 Y N 0.663 120.866 120.300 -0.161 0.000 2.403 100 Y HA 0.527 5.074 4.550 -0.006 0.000 0.323 100 Y C 0.527 176.372 175.900 -0.090 0.000 1.226 100 Y CA -1.204 56.822 58.100 -0.122 0.000 1.235 100 Y CB 0.668 39.023 38.460 -0.175 0.000 1.248 100 Y HN 0.038 nan 8.280 nan 0.000 0.489 101 K N 0.454 120.934 120.400 0.134 0.000 2.318 101 K HA 0.744 5.060 4.320 -0.007 0.000 0.265 101 K C -1.541 175.106 176.600 0.078 0.000 1.055 101 K CA -0.894 55.437 56.287 0.073 0.000 0.896 101 K CB 2.960 35.486 32.500 0.044 0.000 1.479 101 K HN 0.851 nan 8.250 nan 0.000 0.449 102 E N -0.672 119.567 120.200 0.066 0.000 2.389 102 E HA 0.150 4.496 4.350 -0.007 0.000 0.281 102 E C -1.349 175.294 176.600 0.071 0.000 1.111 102 E CA -0.899 55.547 56.400 0.076 0.000 0.869 102 E CB 0.761 30.522 29.700 0.100 0.000 1.259 102 E HN 0.682 nan 8.360 nan 0.000 0.434 103 T N -0.247 114.355 114.554 0.080 0.000 2.913 103 T HA 0.391 4.737 4.350 -0.007 0.000 0.297 103 T C -0.106 174.656 174.700 0.103 0.000 1.029 103 T CA -0.563 61.583 62.100 0.077 0.000 1.104 103 T CB 0.219 69.135 68.868 0.080 0.000 0.964 103 T HN 0.513 nan 8.240 nan 0.000 0.532 104 N N 1.252 120.000 118.700 0.080 0.000 2.813 104 N HA 0.253 4.989 4.740 -0.007 0.000 0.282 104 N C -1.043 174.513 175.510 0.076 0.000 1.748 104 N CA -0.532 52.572 53.050 0.091 0.000 0.860 104 N CB 0.939 39.450 38.487 0.040 0.000 1.204 104 N HN 0.607 nan 8.380 nan 0.000 0.490 105 T N 1.307 115.937 114.554 0.126 0.000 2.780 105 T HA 0.293 4.639 4.350 -0.007 0.000 0.294 105 T C 0.223 175.026 174.700 0.171 0.000 0.949 105 T CA -0.144 62.022 62.100 0.110 0.000 1.074 105 T CB 1.002 69.941 68.868 0.118 0.000 0.910 105 T HN 0.106 nan 8.240 nan 0.000 0.501 106 I N 4.547 125.173 120.570 0.094 0.000 2.339 106 I HA 0.230 4.397 4.170 -0.007 0.000 0.290 106 I C 0.430 176.706 176.117 0.265 0.000 0.994 106 I CA -0.640 60.767 61.300 0.177 0.000 1.191 106 I CB 1.404 39.402 38.000 -0.003 0.000 1.343 106 I HN 0.550 nan 8.210 nan 0.000 0.458 107 L N 4.598 126.039 121.223 0.365 0.000 2.463 107 L HA 0.129 4.465 4.340 -0.007 0.000 0.219 107 L C 0.748 177.916 176.870 0.497 0.000 1.088 107 L CA 0.612 55.680 54.840 0.381 0.000 0.849 107 L CB -0.193 42.014 42.059 0.247 0.000 1.012 107 L HN 0.780 nan 8.230 nan 0.000 0.468 108 S N -2.885 113.155 115.700 0.567 0.000 2.567 108 S HA 0.558 5.024 4.470 -0.007 0.000 0.270 108 S C -2.083 172.963 174.600 0.744 0.000 1.152 108 S CA -0.781 57.746 58.200 0.545 0.000 0.835 108 S CB 1.665 65.066 63.200 0.335 0.000 1.115 108 S HN 0.087 nan 8.310 nan 0.000 0.459 109 W N 2.379 123.974 121.300 0.492 0.000 3.615 109 W HA 0.666 5.322 4.660 -0.007 0.000 0.319 109 W C -1.363 175.399 176.519 0.405 0.000 1.172 109 W CA -0.251 57.415 57.345 0.535 0.000 1.240 109 W CB 1.448 31.326 29.460 0.698 0.000 1.313 109 W HN 1.321 nan 8.180 nan 0.000 0.487 110 S N 4.635 120.479 115.700 0.239 0.000 2.570 110 S HA 0.906 5.372 4.470 -0.007 0.000 0.286 110 S C -1.623 172.753 174.600 -0.373 0.000 1.099 110 S CA -0.632 57.427 58.200 -0.235 0.000 0.913 110 S CB 2.793 65.947 63.200 -0.077 0.000 1.085 110 S HN 0.679 nan 8.310 nan 0.000 0.480 111 F N 0.474 119.793 119.950 -1.052 0.000 2.628 111 F HA 0.652 5.176 4.527 -0.006 0.000 0.309 111 F C -1.402 174.011 175.800 -0.646 0.000 1.108 111 F CA 0.009 57.492 58.000 -0.863 0.000 0.971 111 F CB 2.109 40.345 39.000 -1.273 0.000 1.279 111 F HN 0.771 nan 8.300 nan 0.000 0.441 112 T N 3.505 117.514 114.554 -0.908 0.000 2.928 112 T HA 0.522 4.868 4.350 -0.007 0.000 0.296 112 T C -1.308 172.993 174.700 -0.666 0.000 1.000 112 T CA -0.725 61.068 62.100 -0.512 0.000 0.989 112 T CB 1.649 70.389 68.868 -0.214 0.000 1.005 112 T HN 0.541 nan 8.240 nan 0.000 0.442 113 S N 2.233 117.720 115.700 -0.356 0.000 2.526 113 S HA 0.723 5.189 4.470 -0.007 0.000 0.293 113 S C -1.163 173.418 174.600 -0.031 0.000 1.092 113 S CA -0.800 57.314 58.200 -0.144 0.000 0.980 113 S CB 0.845 64.087 63.200 0.069 0.000 1.048 113 S HN 0.574 nan 8.310 nan 0.000 0.483 114 K N 2.535 122.932 120.400 -0.004 0.000 2.464 114 K HA 0.599 4.915 4.320 -0.007 0.000 0.253 114 K C -1.648 174.952 176.600 0.000 0.000 0.933 114 K CA -0.682 55.601 56.287 -0.006 0.000 0.801 114 K CB 2.143 34.625 32.500 -0.030 0.000 1.271 114 K HN 0.450 nan 8.250 nan 0.000 0.430 115 L N 2.324 123.539 121.223 -0.014 0.000 2.476 115 L HA 0.387 4.724 4.340 -0.007 0.000 0.269 115 L C -1.239 175.618 176.870 -0.023 0.000 0.965 115 L CA -0.651 54.167 54.840 -0.036 0.000 0.845 115 L CB 2.014 44.009 42.059 -0.106 0.000 1.259 115 L HN 0.502 nan 8.230 nan 0.000 0.403 116 K N 2.500 122.887 120.400 -0.022 0.000 2.316 116 K HA 0.351 4.667 4.320 -0.007 0.000 0.267 116 K C -0.258 176.348 176.600 0.009 0.000 1.025 116 K CA -0.171 56.107 56.287 -0.014 0.000 0.896 116 K CB 1.650 34.118 32.500 -0.054 0.000 1.124 116 K HN 0.490 nan 8.250 nan 0.000 0.451 117 S N 2.515 118.242 115.700 0.045 0.000 2.585 117 S HA 0.069 4.535 4.470 -0.007 0.000 0.273 117 S C 0.971 175.663 174.600 0.153 0.000 1.339 117 S CA -0.429 57.817 58.200 0.076 0.000 1.028 117 S CB 0.716 63.960 63.200 0.074 0.000 0.906 117 S HN 0.733 nan 8.310 nan 0.000 0.528 118 N N 1.555 120.338 118.700 0.138 0.000 2.376 118 N HA 0.030 4.766 4.740 -0.007 0.000 0.177 118 N C 1.478 177.051 175.510 0.105 0.000 1.024 118 N CA 0.780 53.935 53.050 0.176 0.000 0.893 118 N CB -0.139 38.416 38.487 0.113 0.000 0.980 118 N HN 0.534 nan 8.380 nan 0.000 0.439 119 S N -1.108 114.632 115.700 0.067 0.000 2.436 119 S HA -0.035 4.431 4.470 -0.007 0.000 0.228 119 S C 1.717 176.309 174.600 -0.014 0.000 1.014 119 S CA 1.463 59.672 58.200 0.016 0.000 0.950 119 S CB 0.201 63.421 63.200 0.033 0.000 0.784 119 S HN 0.647 nan 8.310 nan 0.000 0.504 120 T N -2.972 111.605 114.554 0.038 0.000 2.969 120 T HA 0.250 4.596 4.350 -0.007 0.000 0.258 120 T C 0.348 175.119 174.700 0.117 0.000 0.962 120 T CA -0.005 62.116 62.100 0.035 0.000 0.903 120 T CB -0.354 68.543 68.868 0.049 0.000 1.177 120 T HN 0.477 nan 8.240 nan 0.000 0.511 121 H N 1.380 120.458 119.070 0.012 0.000 2.958 121 H HA -0.110 4.443 4.556 -0.006 0.000 0.274 121 H C -0.569 174.763 175.328 0.007 0.000 1.184 121 H CA 0.625 56.677 56.048 0.007 0.000 1.143 121 H CB -1.263 28.502 29.762 0.005 0.000 1.297 121 H HN 0.621 nan 8.280 nan 0.000 0.356 122 E N 0.698 120.967 120.200 0.115 0.000 2.202 122 E HA 0.355 4.701 4.350 -0.007 0.000 0.272 122 E C -0.153 176.475 176.600 0.046 0.000 0.951 122 E CA -0.559 55.881 56.400 0.065 0.000 0.813 122 E CB 1.794 31.529 29.700 0.058 0.000 1.151 122 E HN 0.063 nan 8.360 nan 0.000 0.398 123 T N 2.130 116.702 114.554 0.030 0.000 2.824 123 T HA 0.354 4.700 4.350 -0.007 0.000 0.280 123 T C -0.369 174.350 174.700 0.032 0.000 0.995 123 T CA -0.836 61.276 62.100 0.020 0.000 1.009 123 T CB 0.666 69.534 68.868 0.001 0.000 0.955 123 T HN 0.235 nan 8.240 nan 0.000 0.452 124 N N 1.326 120.047 118.700 0.035 0.000 2.399 124 N HA 0.750 5.486 4.740 -0.007 0.000 0.295 124 N C -0.924 174.615 175.510 0.047 0.000 1.048 124 N CA -0.465 52.620 53.050 0.057 0.000 0.886 124 N CB 1.684 40.221 38.487 0.084 0.000 1.185 124 N HN 0.843 nan 8.380 nan 0.000 0.487 125 A N 1.159 124.015 122.820 0.061 0.000 2.539 125 A HA 0.765 5.081 4.320 -0.007 0.000 0.296 125 A C -1.753 175.886 177.584 0.091 0.000 1.073 125 A CA -0.514 51.555 52.037 0.054 0.000 0.700 125 A CB 1.232 20.245 19.000 0.023 0.000 1.296 125 A HN 0.532 nan 8.150 nan 0.000 0.405 126 L N 1.219 122.500 121.223 0.096 0.000 2.436 126 L HA 0.823 5.159 4.340 -0.007 0.000 0.268 126 L C -1.147 175.777 176.870 0.090 0.000 0.974 126 L CA -0.090 54.835 54.840 0.141 0.000 0.826 126 L CB 2.041 44.238 42.059 0.231 0.000 1.291 126 L HN 0.961 nan 8.230 nan 0.000 0.406 127 H N 4.253 123.301 119.070 -0.036 0.000 2.856 127 H HA 0.696 5.249 4.556 -0.006 0.000 0.355 127 H C -1.889 173.338 175.328 -0.169 0.000 1.079 127 H CA -0.644 55.301 56.048 -0.172 0.000 1.240 127 H CB 1.329 30.997 29.762 -0.157 0.000 1.701 127 H HN 0.518 nan 8.280 nan 0.000 0.527 128 F N 3.388 122.669 119.950 -1.116 0.000 2.588 128 F HA 0.615 5.139 4.527 -0.006 0.000 0.310 128 F C -1.660 173.435 175.800 -1.176 0.000 1.082 128 F CA -1.366 55.947 58.000 -1.146 0.000 0.929 128 F CB 1.773 40.029 39.000 -1.240 0.000 1.254 128 F HN 0.591 nan 8.300 nan 0.000 0.455 129 M N 4.379 123.546 119.600 -0.722 0.000 2.224 129 M HA 0.605 5.081 4.480 -0.007 0.000 0.281 129 M C -2.524 173.507 176.300 -0.448 0.000 1.025 129 M CA -0.303 54.727 55.300 -0.450 0.000 0.954 129 M CB 1.528 34.017 32.600 -0.186 0.000 1.639 129 M HN 0.675 nan 8.290 nan 0.000 0.461 130 F N 3.852 123.769 119.950 -0.055 0.000 2.426 130 F HA 0.471 4.994 4.527 -0.006 0.000 0.348 130 F C 0.773 176.444 175.800 -0.215 0.000 1.124 130 F CA -0.534 57.319 58.000 -0.245 0.000 1.008 130 F CB 1.239 39.922 39.000 -0.529 0.000 1.139 130 F HN 0.618 nan 8.300 nan 0.000 0.452 131 N N 1.191 119.874 118.700 -0.028 0.000 2.181 131 N HA 0.085 4.821 4.740 -0.007 0.000 0.207 131 N C -0.417 175.087 175.510 -0.009 0.000 1.182 131 N CA 0.323 53.387 53.050 0.023 0.000 0.893 131 N CB 0.740 39.254 38.487 0.045 0.000 1.032 131 N HN 0.585 nan 8.380 nan 0.000 0.513 132 Q N -0.064 119.657 119.800 -0.131 0.000 2.309 132 Q HA 0.343 4.679 4.340 -0.007 0.000 0.273 132 Q C -1.570 174.300 176.000 -0.217 0.000 1.040 132 Q CA -0.394 55.376 55.803 -0.055 0.000 0.834 132 Q CB 2.191 30.942 28.738 0.021 0.000 1.345 132 Q HN -0.027 nan 8.270 nan 0.000 0.414 133 F N 0.863 120.881 119.950 0.114 0.000 2.482 133 F HA 0.379 4.902 4.527 -0.007 0.000 0.331 133 F C 0.804 176.634 175.800 0.051 0.000 1.115 133 F CA -0.564 57.471 58.000 0.057 0.000 0.955 133 F CB 1.905 40.909 39.000 0.008 0.000 1.136 133 F HN 0.396 nan 8.300 nan 0.000 0.452 134 S N 1.939 117.755 115.700 0.194 0.000 2.713 134 S HA 0.328 4.794 4.470 -0.007 0.000 0.283 134 S C 0.997 175.662 174.600 0.110 0.000 1.161 134 S CA -0.822 57.455 58.200 0.128 0.000 0.999 134 S CB 1.615 64.870 63.200 0.091 0.000 1.039 134 S HN 0.793 nan 8.310 nan 0.000 0.548 135 K N -0.341 120.104 120.400 0.076 0.000 2.280 135 K HA -0.089 4.227 4.320 -0.007 0.000 0.202 135 K C -0.239 176.388 176.600 0.044 0.000 1.047 135 K CA 1.413 57.732 56.287 0.054 0.000 0.942 135 K CB -0.107 32.418 32.500 0.042 0.000 0.739 135 K HN 0.701 nan 8.250 nan 0.000 0.457 136 D N 0.693 121.121 120.400 0.046 0.000 2.502 136 D HA 0.045 4.681 4.640 -0.007 0.000 0.301 136 D C -1.374 174.951 176.300 0.043 0.000 1.202 136 D CA -0.360 53.660 54.000 0.035 0.000 0.878 136 D CB 0.782 41.596 40.800 0.023 0.000 1.062 136 D HN -0.073 nan 8.370 nan 0.000 0.499 137 Q N 2.143 121.976 119.800 0.055 0.000 2.678 137 Q HA 0.154 4.490 4.340 -0.007 0.000 0.222 137 Q C 0.823 176.849 176.000 0.043 0.000 1.281 137 Q CA 0.104 55.948 55.803 0.068 0.000 0.994 137 Q CB 0.340 29.131 28.738 0.088 0.000 1.452 137 Q HN 0.239 nan 8.270 nan 0.000 0.570 138 K N 0.898 121.306 120.400 0.013 0.000 2.360 138 K HA -0.134 4.182 4.320 -0.007 0.000 0.201 138 K C 0.235 176.769 176.600 -0.110 0.000 1.046 138 K CA 1.255 57.513 56.287 -0.047 0.000 0.945 138 K CB 0.303 32.744 32.500 -0.098 0.000 0.750 138 K HN 0.572 nan 8.250 nan 0.000 0.464 139 D N 0.065 120.446 120.400 -0.033 0.000 2.325 139 D HA 0.019 4.656 4.640 -0.007 0.000 0.225 139 D C 0.160 176.486 176.300 0.043 0.000 1.096 139 D CA 0.085 54.044 54.000 -0.067 0.000 0.844 139 D CB -0.002 40.816 40.800 0.029 0.000 0.925 139 D HN 0.042 nan 8.370 nan 0.000 0.513 140 L N 0.549 121.834 121.223 0.102 0.000 2.346 140 L HA 0.472 4.808 4.340 -0.007 0.000 0.276 140 L C -0.241 176.688 176.870 0.098 0.000 1.006 140 L CA -1.040 53.856 54.840 0.092 0.000 0.817 140 L CB 2.547 44.630 42.059 0.041 0.000 1.272 140 L HN -0.187 nan 8.230 nan 0.000 0.421 141 I N 4.358 124.946 120.570 0.031 0.000 2.307 141 I HA 0.288 4.454 4.170 -0.007 0.000 0.289 141 I C -0.368 175.738 176.117 -0.019 0.000 1.021 141 I CA -0.321 60.961 61.300 -0.030 0.000 1.224 141 I CB 1.028 38.938 38.000 -0.151 0.000 1.376 141 I HN 0.329 nan 8.210 nan 0.000 0.470 142 L N 7.207 128.420 121.223 -0.017 0.000 2.289 142 L HA 0.457 4.793 4.340 -0.007 0.000 0.285 142 L C -0.192 176.655 176.870 -0.037 0.000 1.049 142 L CA -0.456 54.366 54.840 -0.031 0.000 0.804 142 L CB 1.008 43.047 42.059 -0.034 0.000 1.195 142 L HN 0.563 nan 8.230 nan 0.000 0.428 143 Q N 1.410 121.184 119.800 -0.044 0.000 2.377 143 Q HA 0.620 4.956 4.340 -0.007 0.000 0.271 143 Q C 0.409 176.375 176.000 -0.056 0.000 1.077 143 Q CA -0.185 55.588 55.803 -0.050 0.000 0.820 143 Q CB 2.542 31.249 28.738 -0.052 0.000 1.347 143 Q HN 0.827 nan 8.270 nan 0.000 0.444 144 G N 2.127 110.895 108.800 -0.054 0.000 2.556 144 G HA2 -0.302 3.655 3.960 -0.007 0.000 0.283 144 G HA3 -0.302 3.655 3.960 -0.007 0.000 0.283 144 G C -0.106 174.765 174.900 -0.048 0.000 1.177 144 G CA 0.294 45.361 45.100 -0.054 0.000 0.978 144 G HN 0.726 nan 8.290 nan 0.000 0.554 145 D N 2.063 122.433 120.400 -0.049 0.000 2.328 145 D HA 0.460 5.096 4.640 -0.007 0.000 0.221 145 D C 1.339 177.610 176.300 -0.048 0.000 1.072 145 D CA 0.886 54.860 54.000 -0.043 0.000 0.850 145 D CB -0.078 40.699 40.800 -0.039 0.000 0.922 145 D HN 0.846 nan 8.370 nan 0.000 0.516 146 A N 0.969 123.753 122.820 -0.059 0.000 2.440 146 A HA 0.471 4.787 4.320 -0.007 0.000 0.251 146 A C 0.785 178.329 177.584 -0.067 0.000 1.089 146 A CA 0.014 52.007 52.037 -0.075 0.000 0.779 146 A CB 0.213 19.157 19.000 -0.093 0.000 1.022 146 A HN 0.161 nan 8.150 nan 0.000 0.492 147 T N -0.839 113.669 114.554 -0.076 0.000 2.883 147 T HA 0.815 5.161 4.350 -0.007 0.000 0.301 147 T C -0.227 174.424 174.700 -0.082 0.000 1.158 147 T CA 0.007 62.072 62.100 -0.059 0.000 1.007 147 T CB 1.577 70.424 68.868 -0.034 0.000 1.186 147 T HN 1.304 nan 8.240 nan 0.000 0.499 148 T N -2.641 111.883 114.554 -0.049 0.000 2.858 148 T HA 0.763 5.109 4.350 -0.007 0.000 0.285 148 T C 1.180 175.899 174.700 0.032 0.000 1.052 148 T CA -0.087 61.994 62.100 -0.032 0.000 1.009 148 T CB 1.056 69.929 68.868 0.007 0.000 1.241 148 T HN 2.159 nan 8.240 nan 0.000 0.542 149 G N 0.337 109.190 108.800 0.089 0.000 2.284 149 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.247 149 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.247 149 G C 0.362 175.307 174.900 0.075 0.000 1.012 149 G CA 0.212 45.366 45.100 0.090 0.000 0.618 149 G HN 1.158 nan 8.290 nan 0.000 0.521 150 T N 2.503 117.090 114.554 0.056 0.000 2.771 150 T HA 0.424 4.770 4.350 -0.007 0.000 0.277 150 T C 0.651 175.393 174.700 0.069 0.000 0.919 150 T CA 0.871 63.001 62.100 0.050 0.000 1.163 150 T CB 0.262 69.149 68.868 0.033 0.000 0.876 150 T HN 0.450 nan 8.240 nan 0.000 0.545 151 D N 2.479 122.922 120.400 0.071 0.000 3.076 151 D HA -0.194 4.442 4.640 -0.007 0.000 0.218 151 D C 1.214 177.580 176.300 0.109 0.000 1.156 151 D CA 1.596 55.644 54.000 0.080 0.000 0.921 151 D CB -1.360 39.485 40.800 0.075 0.000 1.113 151 D HN 1.078 nan 8.370 nan 0.000 0.418 152 G N -0.652 108.225 108.800 0.128 0.000 2.143 152 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.249 152 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.249 152 G C 0.210 175.286 174.900 0.294 0.000 0.981 152 G CA 0.458 45.667 45.100 0.182 0.000 0.665 152 G HN 0.429 nan 8.290 nan 0.000 0.528 153 N N -0.717 118.119 118.700 0.228 0.000 2.518 153 N HA 0.708 5.444 4.740 -0.007 0.000 0.284 153 N C -0.502 175.008 175.510 0.001 0.000 1.230 153 N CA -0.682 52.501 53.050 0.221 0.000 0.941 153 N CB 1.532 40.098 38.487 0.132 0.000 1.219 153 N HN 0.323 nan 8.380 nan 0.000 0.560 154 L N 0.968 122.014 121.223 -0.294 0.000 2.298 154 L HA 0.364 4.700 4.340 -0.007 0.000 0.284 154 L C -0.647 176.076 176.870 -0.244 0.000 1.013 154 L CA -0.285 54.241 54.840 -0.523 0.000 0.824 154 L CB 0.643 42.002 42.059 -1.166 0.000 1.221 154 L HN 0.286 nan 8.230 nan 0.000 0.418 155 E N 6.086 126.196 120.200 -0.152 0.000 2.046 155 E HA 0.173 4.520 4.350 -0.007 0.000 0.279 155 E C 0.809 177.350 176.600 -0.098 0.000 0.989 155 E CA -0.132 56.218 56.400 -0.083 0.000 0.798 155 E CB 1.528 31.204 29.700 -0.041 0.000 1.086 155 E HN 0.774 nan 8.360 nan 0.000 0.399 156 L N 1.557 122.721 121.223 -0.097 0.000 2.093 156 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 156 L C 1.332 178.160 176.870 -0.069 0.000 1.085 156 L CA 1.163 55.942 54.840 -0.102 0.000 0.755 156 L CB -0.187 41.805 42.059 -0.112 0.000 0.904 156 L HN 0.402 nan 8.230 nan 0.000 0.435 157 T N -3.240 111.288 114.554 -0.043 0.000 2.924 157 T HA 0.344 4.690 4.350 -0.007 0.000 0.291 157 T C -0.116 174.572 174.700 -0.021 0.000 1.045 157 T CA -0.920 61.161 62.100 -0.031 0.000 1.015 157 T CB 2.038 70.895 68.868 -0.018 0.000 1.103 157 T HN -0.028 nan 8.240 nan 0.000 0.496 158 R N 0.994 121.483 120.500 -0.020 0.000 2.486 158 R HA 0.363 4.699 4.340 -0.007 0.000 0.303 158 R C -1.078 175.220 176.300 -0.003 0.000 0.958 158 R CA 0.060 56.152 56.100 -0.014 0.000 1.077 158 R CB -0.229 30.061 30.300 -0.016 0.000 0.921 158 R HN 0.540 nan 8.270 nan 0.000 0.406 159 V N 4.175 124.088 119.914 -0.000 0.000 2.680 159 V HA 0.218 4.334 4.120 -0.007 0.000 0.309 159 V C 0.088 176.186 176.094 0.006 0.000 1.052 159 V CA -0.644 61.661 62.300 0.008 0.000 0.908 159 V CB 2.068 33.899 31.823 0.013 0.000 1.001 159 V HN 1.019 nan 8.190 nan 0.000 0.431 160 S N 3.026 118.731 115.700 0.008 0.000 2.634 160 S HA 0.192 4.658 4.470 -0.007 0.000 0.261 160 S C 1.347 175.952 174.600 0.009 0.000 1.271 160 S CA 0.251 58.455 58.200 0.007 0.000 0.985 160 S CB 1.197 64.401 63.200 0.007 0.000 0.968 160 S HN 0.673 nan 8.310 nan 0.000 0.568 161 S N 1.838 117.543 115.700 0.008 0.000 2.374 161 S HA -0.221 4.245 4.470 -0.007 0.000 0.227 161 S C 1.551 176.159 174.600 0.012 0.000 1.037 161 S CA 2.010 60.216 58.200 0.010 0.000 1.024 161 S CB -1.068 62.137 63.200 0.008 0.000 0.861 161 S HN 0.977 nan 8.310 nan 0.000 0.456 162 N N 0.457 119.164 118.700 0.012 0.000 2.449 162 N HA 0.277 5.014 4.740 -0.007 0.000 0.191 162 N C 0.897 176.417 175.510 0.017 0.000 1.161 162 N CA 0.687 53.745 53.050 0.014 0.000 0.863 162 N CB -0.056 38.438 38.487 0.012 0.000 0.980 162 N HN 0.372 nan 8.380 nan 0.000 0.458 163 G N -1.346 107.464 108.800 0.018 0.000 2.157 163 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.239 163 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.239 163 G C -0.095 174.819 174.900 0.023 0.000 0.982 163 G CA 0.166 45.279 45.100 0.022 0.000 0.650 163 G HN 0.531 nan 8.290 nan 0.000 0.527 164 S N 2.192 117.904 115.700 0.019 0.000 2.499 164 S HA 0.646 5.112 4.470 -0.007 0.000 0.279 164 S C -1.837 172.775 174.600 0.020 0.000 1.219 164 S CA -1.090 57.122 58.200 0.020 0.000 1.062 164 S CB 1.481 64.691 63.200 0.017 0.000 0.978 164 S HN 0.287 nan 8.310 nan 0.000 0.489 165 P HA 0.173 nan 4.420 nan 0.000 0.275 165 P C -1.035 176.276 177.300 0.018 0.000 1.228 165 P CA -0.426 62.688 63.100 0.024 0.000 0.786 165 P CB 0.595 32.316 31.700 0.035 0.000 0.927 166 Q N 0.807 120.613 119.800 0.010 0.000 2.248 166 Q HA 0.543 4.879 4.340 -0.007 0.000 0.263 166 Q C 0.623 176.621 176.000 -0.003 0.000 1.007 166 Q CA -0.639 55.166 55.803 0.002 0.000 0.877 166 Q CB 1.823 30.558 28.738 -0.005 0.000 1.315 166 Q HN 0.538 nan 8.270 nan 0.000 0.454 167 G N -0.383 108.409 108.800 -0.013 0.000 2.535 167 G HA2 0.307 4.264 3.960 -0.007 0.000 0.303 167 G HA3 0.307 4.264 3.960 -0.007 0.000 0.303 167 G C -0.274 174.605 174.900 -0.036 0.000 1.237 167 G CA -0.523 44.560 45.100 -0.028 0.000 0.986 167 G HN 0.609 nan 8.290 nan 0.000 0.494 168 S N -1.611 114.060 115.700 -0.048 0.000 3.549 168 S HA -0.170 4.296 4.470 -0.007 0.000 0.366 168 S C 0.405 174.982 174.600 -0.038 0.000 1.012 168 S CA 1.038 59.210 58.200 -0.047 0.000 1.141 168 S CB -1.359 61.812 63.200 -0.048 0.000 0.910 168 S HN 1.012 nan 8.310 nan 0.000 0.471 169 S N -0.211 115.468 115.700 -0.034 0.000 2.503 169 S HA 0.810 5.276 4.470 -0.007 0.000 0.301 169 S C -0.606 173.971 174.600 -0.039 0.000 1.087 169 S CA -0.349 57.831 58.200 -0.033 0.000 1.042 169 S CB 2.005 65.190 63.200 -0.026 0.000 1.043 169 S HN 0.678 nan 8.310 nan 0.000 0.489 170 V N 3.417 123.302 119.914 -0.047 0.000 2.808 170 V HA 0.927 5.043 4.120 -0.007 0.000 0.308 170 V C -0.209 175.844 176.094 -0.068 0.000 1.099 170 V CA 0.318 62.581 62.300 -0.061 0.000 0.920 170 V CB 1.566 33.346 31.823 -0.071 0.000 1.014 170 V HN 1.120 nan 8.190 nan 0.000 0.425 171 G N 5.445 114.197 108.800 -0.079 0.000 2.720 171 G HA2 0.797 4.753 3.960 -0.007 0.000 0.295 171 G HA3 0.797 4.753 3.960 -0.007 0.000 0.295 171 G C -1.707 173.137 174.900 -0.093 0.000 1.437 171 G CA -0.875 44.177 45.100 -0.081 0.000 0.886 171 G HN 0.800 nan 8.290 nan 0.000 0.509 172 R N -0.645 119.808 120.500 -0.079 0.000 2.774 172 R HA 0.807 5.143 4.340 -0.007 0.000 0.272 172 R C -1.023 175.248 176.300 -0.048 0.000 1.000 172 R CA -0.879 55.191 56.100 -0.049 0.000 0.906 172 R CB 2.630 32.930 30.300 -0.000 0.000 1.227 172 R HN 0.871 nan 8.270 nan 0.000 0.468 173 A N 2.182 124.969 122.820 -0.056 0.000 2.375 173 A HA 0.662 4.978 4.320 -0.007 0.000 0.295 173 A C -1.466 176.133 177.584 0.026 0.000 1.066 173 A CA -0.565 51.448 52.037 -0.039 0.000 0.722 173 A CB 0.753 19.692 19.000 -0.103 0.000 1.206 173 A HN 0.393 nan 8.150 nan 0.000 0.435 174 L N 1.999 123.267 121.223 0.074 0.000 2.346 174 L HA 0.572 4.909 4.340 -0.007 0.000 0.274 174 L C -0.188 176.782 176.870 0.165 0.000 1.007 174 L CA -0.425 54.474 54.840 0.098 0.000 0.818 174 L CB 1.382 43.438 42.059 -0.005 0.000 1.284 174 L HN 0.689 nan 8.230 nan 0.000 0.424 175 F N 1.027 121.001 119.950 0.039 0.000 2.529 175 F HA 0.045 4.569 4.527 -0.006 0.000 0.365 175 F C 1.087 176.859 175.800 -0.045 0.000 1.102 175 F CA 0.072 57.987 58.000 -0.140 0.000 1.271 175 F CB 0.425 39.151 39.000 -0.457 0.000 1.120 175 F HN 0.471 nan 8.300 nan 0.000 0.579 176 Y N 4.058 123.835 120.300 -0.871 0.000 2.128 176 Y HA -0.061 4.485 4.550 -0.007 0.000 0.284 176 Y C 1.367 176.983 175.900 -0.473 0.000 1.154 176 Y CA 1.603 59.346 58.100 -0.595 0.000 1.149 176 Y CB -0.416 37.703 38.460 -0.567 0.000 0.976 176 Y HN 0.599 nan 8.280 nan 0.000 0.505 177 A N 0.711 123.249 122.820 -0.469 0.000 2.363 177 A HA 0.374 4.690 4.320 -0.007 0.000 0.270 177 A C -2.421 175.241 177.584 0.130 0.000 1.121 177 A CA -1.436 50.569 52.037 -0.053 0.000 0.800 177 A CB -0.214 18.847 19.000 0.101 0.000 1.052 177 A HN 0.124 nan 8.150 nan 0.000 0.493 178 P HA 0.323 nan 4.420 nan 0.000 0.272 178 P C -0.883 176.685 177.300 0.446 0.000 1.230 178 P CA -0.140 63.117 63.100 0.262 0.000 0.788 178 P CB 0.797 32.628 31.700 0.218 0.000 0.949 179 V N 1.764 121.908 119.914 0.383 0.000 2.540 179 V HA 0.197 4.313 4.120 -0.007 0.000 0.302 179 V C -0.019 176.063 176.094 -0.019 0.000 1.035 179 V CA -0.497 61.958 62.300 0.258 0.000 0.873 179 V CB 1.240 33.186 31.823 0.206 0.000 0.992 179 V HN 0.577 nan 8.190 nan 0.000 0.428 180 H N 3.826 122.570 119.070 -0.543 0.000 3.008 180 H HA 0.237 4.789 4.556 -0.006 0.000 0.268 180 H C 0.808 175.874 175.328 -0.436 0.000 1.323 180 H CA -0.482 54.911 56.048 -1.091 0.000 1.401 180 H CB 0.872 29.868 29.762 -1.277 0.000 1.556 180 H HN 0.658 nan 8.280 nan 0.000 0.502 181 I N 6.104 126.570 120.570 -0.174 0.000 2.761 181 I HA -0.038 4.128 4.170 -0.007 0.000 0.261 181 I C -0.060 176.145 176.117 0.145 0.000 1.198 181 I CA 0.499 61.825 61.300 0.043 0.000 1.482 181 I CB 0.054 38.136 38.000 0.137 0.000 1.100 181 I HN 0.562 nan 8.210 nan 0.000 0.445 182 W N -0.442 120.757 121.300 -0.168 0.000 3.059 182 W HA 0.561 5.217 4.660 -0.006 0.000 0.329 182 W C -1.387 174.975 176.519 -0.263 0.000 1.246 182 W CA -0.804 56.450 57.345 -0.152 0.000 1.190 182 W CB 0.576 30.032 29.460 -0.007 0.000 1.423 182 W HN -0.128 nan 8.180 nan 0.000 0.571 183 E N 0.330 120.620 120.200 0.149 0.000 2.375 183 E HA 0.301 4.647 4.350 -0.007 0.000 0.280 183 E C 0.030 176.826 176.600 0.326 0.000 0.972 183 E CA -0.334 56.078 56.400 0.020 0.000 0.782 183 E CB 2.358 31.930 29.700 -0.212 0.000 1.229 183 E HN 0.338 nan 8.360 nan 0.000 0.439 184 S N 0.912 116.814 115.700 0.336 0.000 2.370 184 S HA -0.173 4.293 4.470 -0.007 0.000 0.226 184 S C 1.354 176.051 174.600 0.161 0.000 1.033 184 S CA 1.569 59.937 58.200 0.279 0.000 1.011 184 S CB -0.281 63.060 63.200 0.236 0.000 0.852 184 S HN 0.589 nan 8.310 nan 0.000 0.457 185 S N 1.222 116.996 115.700 0.123 0.000 2.815 185 S HA 0.633 5.099 4.470 -0.007 0.000 0.254 185 S C -0.006 174.642 174.600 0.080 0.000 1.197 185 S CA -0.460 57.796 58.200 0.093 0.000 1.216 185 S CB -0.293 62.957 63.200 0.083 0.000 0.871 185 S HN 0.451 nan 8.310 nan 0.000 0.473 186 A N 0.683 123.551 122.820 0.080 0.000 2.288 186 A HA 0.686 5.002 4.320 -0.007 0.000 0.320 186 A C 0.910 178.517 177.584 0.037 0.000 1.217 186 A CA -0.770 51.298 52.037 0.051 0.000 0.840 186 A CB 0.997 20.028 19.000 0.051 0.000 1.179 186 A HN 0.299 nan 8.150 nan 0.000 0.504 187 V N 2.552 122.472 119.914 0.010 0.000 2.323 187 V HA -0.026 4.090 4.120 -0.007 0.000 0.244 187 V C 0.584 176.652 176.094 -0.042 0.000 1.041 187 V CA 1.613 63.895 62.300 -0.030 0.000 1.025 187 V CB -0.344 31.405 31.823 -0.124 0.000 0.656 187 V HN 0.642 nan 8.190 nan 0.000 0.451 188 V N -1.483 118.406 119.914 -0.042 0.000 3.048 188 V HA 0.855 4.971 4.120 -0.007 0.000 0.303 188 V C -0.848 175.236 176.094 -0.016 0.000 1.214 188 V CA -0.242 62.033 62.300 -0.043 0.000 0.984 188 V CB 1.713 33.494 31.823 -0.070 0.000 1.054 188 V HN 0.272 nan 8.190 nan 0.000 0.430 189 A N 2.449 125.273 122.820 0.007 0.000 2.488 189 A HA 1.013 5.329 4.320 -0.007 0.000 0.298 189 A C -0.512 177.116 177.584 0.073 0.000 1.044 189 A CA -0.027 52.044 52.037 0.056 0.000 0.693 189 A CB 2.060 21.133 19.000 0.121 0.000 1.272 189 A HN 1.619 nan 8.150 nan 0.000 0.402 190 S N 0.431 116.178 115.700 0.079 0.000 2.596 190 S HA 0.922 5.388 4.470 -0.007 0.000 0.270 190 S C -0.811 173.858 174.600 0.114 0.000 1.155 190 S CA -0.609 57.618 58.200 0.046 0.000 0.827 190 S CB 1.398 64.550 63.200 -0.080 0.000 1.130 190 S HN 1.933 nan 8.310 nan 0.000 0.467 191 F N -0.963 118.986 119.950 -0.003 0.000 2.645 191 F HA 0.904 5.428 4.527 -0.005 0.000 0.310 191 F C -1.008 174.666 175.800 -0.210 0.000 1.102 191 F CA -0.798 57.085 58.000 -0.195 0.000 0.952 191 F CB 1.521 40.436 39.000 -0.142 0.000 1.326 191 F HN 0.925 nan 8.300 nan 0.000 0.456 192 E N 1.777 121.896 120.200 -0.135 0.000 2.304 192 E HA 0.736 5.082 4.350 -0.007 0.000 0.277 192 E C -2.106 174.367 176.600 -0.212 0.000 0.898 192 E CA -1.014 55.265 56.400 -0.201 0.000 0.764 192 E CB 2.075 31.632 29.700 -0.239 0.000 1.216 192 E HN 1.208 nan 8.360 nan 0.000 0.419 193 A N 2.954 125.679 122.820 -0.158 0.000 2.393 193 A HA 0.777 5.093 4.320 -0.007 0.000 0.306 193 A C -0.950 176.557 177.584 -0.129 0.000 1.050 193 A CA -0.541 51.455 52.037 -0.069 0.000 0.724 193 A CB 2.162 21.012 19.000 -0.250 0.000 1.248 193 A HN 0.496 nan 8.150 nan 0.000 0.424 194 T N 1.884 116.502 114.554 0.107 0.000 2.916 194 T HA 0.726 5.073 4.350 -0.007 0.000 0.298 194 T C -1.078 173.907 174.700 0.476 0.000 1.031 194 T CA -0.208 61.980 62.100 0.147 0.000 0.993 194 T CB 0.908 69.848 68.868 0.119 0.000 1.045 194 T HN 1.116 nan 8.240 nan 0.000 0.454 195 F N -0.722 119.380 119.950 0.252 0.000 2.641 195 F HA 0.750 5.273 4.527 -0.006 0.000 0.308 195 F C -0.390 175.590 175.800 0.299 0.000 1.105 195 F CA -1.148 57.044 58.000 0.320 0.000 0.964 195 F CB 0.968 40.120 39.000 0.252 0.000 1.294 195 F HN 0.541 nan 8.300 nan 0.000 0.442 196 T N 0.968 115.780 114.554 0.429 0.000 2.824 196 T HA 0.813 5.159 4.350 -0.007 0.000 0.280 196 T C -0.916 174.022 174.700 0.397 0.000 0.995 196 T CA -0.511 61.728 62.100 0.231 0.000 1.009 196 T CB 1.345 70.288 68.868 0.125 0.000 0.955 196 T HN 0.919 nan 8.240 nan 0.000 0.452 197 F N 1.302 121.390 119.950 0.229 0.000 2.620 197 F HA 0.877 5.400 4.527 -0.007 0.000 0.320 197 F C -1.694 174.239 175.800 0.221 0.000 1.069 197 F CA -1.937 56.218 58.000 0.257 0.000 0.953 197 F CB 1.569 40.764 39.000 0.324 0.000 1.322 197 F HN 0.611 nan 8.300 nan 0.000 0.479 198 L N 3.205 124.636 121.223 0.346 0.000 2.457 198 L HA 0.600 4.936 4.340 -0.007 0.000 0.266 198 L C -1.731 175.328 176.870 0.315 0.000 0.979 198 L CA -0.604 54.383 54.840 0.244 0.000 0.857 198 L CB 1.283 43.433 42.059 0.151 0.000 1.213 198 L HN 0.710 nan 8.230 nan 0.000 0.418 199 I N 4.737 125.536 120.570 0.381 0.000 2.339 199 I HA 0.451 4.617 4.170 -0.007 0.000 0.290 199 I C -0.307 175.925 176.117 0.192 0.000 0.994 199 I CA -0.437 61.048 61.300 0.308 0.000 1.191 199 I CB 1.392 39.628 38.000 0.394 0.000 1.343 199 I HN 0.568 nan 8.210 nan 0.000 0.458 200 K N 4.457 124.938 120.400 0.134 0.000 2.443 200 K HA 0.587 4.903 4.320 -0.007 0.000 0.252 200 K C -1.294 175.346 176.600 0.068 0.000 0.933 200 K CA -0.404 55.934 56.287 0.085 0.000 0.792 200 K CB 1.947 34.490 32.500 0.072 0.000 1.185 200 K HN 0.509 nan 8.250 nan 0.000 0.425 201 S N 3.781 119.508 115.700 0.046 0.000 2.557 201 S HA 0.454 4.920 4.470 -0.007 0.000 0.291 201 S C -1.961 172.647 174.600 0.015 0.000 1.116 201 S CA -1.571 56.651 58.200 0.036 0.000 0.992 201 S CB 1.386 64.610 63.200 0.040 0.000 1.028 201 S HN 0.644 nan 8.310 nan 0.000 0.484 202 P HA 0.073 nan 4.420 nan 0.000 0.221 202 P C -0.240 177.055 177.300 -0.009 0.000 1.155 202 P CA 0.616 63.720 63.100 0.006 0.000 0.812 202 P CB -0.246 31.464 31.700 0.016 0.000 0.801 203 D N -0.593 119.803 120.400 -0.006 0.000 2.340 203 D HA 0.121 4.757 4.640 -0.007 0.000 0.251 203 D C 1.096 177.324 176.300 -0.120 0.000 1.080 203 D CA -0.728 53.248 54.000 -0.040 0.000 0.971 203 D CB 0.181 40.990 40.800 0.015 0.000 1.137 203 D HN -0.203 nan 8.370 nan 0.000 0.475 204 S N -0.563 115.005 115.700 -0.220 0.000 2.387 204 S HA -0.169 4.297 4.470 -0.007 0.000 0.230 204 S C 0.449 174.735 174.600 -0.523 0.000 1.035 204 S CA 1.007 58.968 58.200 -0.399 0.000 1.014 204 S CB -0.582 62.285 63.200 -0.554 0.000 0.836 204 S HN 0.527 nan 8.310 nan 0.000 0.466 205 H N 1.048 119.977 119.070 -0.235 0.000 2.792 205 H HA 0.365 4.917 4.556 -0.007 0.000 0.298 205 H C -2.814 172.440 175.328 -0.122 0.000 1.042 205 H CA -2.510 53.420 56.048 -0.196 0.000 1.300 205 H CB 0.660 30.228 29.762 -0.323 0.000 1.431 205 H HN 0.224 nan 8.280 nan 0.000 0.496 206 P HA 0.356 nan 4.420 nan 0.000 0.272 206 P C -0.585 176.820 177.300 0.175 0.000 1.223 206 P CA -0.253 62.911 63.100 0.106 0.000 0.784 206 P CB 1.564 33.314 31.700 0.084 0.000 0.923 207 A N 1.520 124.423 122.820 0.138 0.000 2.612 207 A HA 0.391 4.707 4.320 -0.007 0.000 0.293 207 A C -0.016 177.621 177.584 0.089 0.000 1.075 207 A CA -0.471 51.642 52.037 0.125 0.000 0.680 207 A CB 0.883 19.858 19.000 -0.042 0.000 1.279 207 A HN 0.474 nan 8.150 nan 0.000 0.411 208 D N -0.200 120.250 120.400 0.084 0.000 2.423 208 D HA 0.401 5.037 4.640 -0.007 0.000 0.212 208 D C 0.743 177.127 176.300 0.141 0.000 1.060 208 D CA 1.544 55.617 54.000 0.122 0.000 0.872 208 D CB 1.260 42.109 40.800 0.081 0.000 1.012 208 D HN 1.271 nan 8.370 nan 0.000 0.503 209 G N 0.550 109.417 108.800 0.111 0.000 2.359 209 G HA2 0.170 4.126 3.960 -0.007 0.000 0.314 209 G HA3 0.170 4.126 3.960 -0.007 0.000 0.314 209 G C -1.695 173.230 174.900 0.042 0.000 1.364 209 G CA -0.902 44.261 45.100 0.106 0.000 0.978 209 G HN 0.021 nan 8.290 nan 0.000 0.615 210 I N 0.253 120.824 120.570 0.001 0.000 2.689 210 I HA 0.777 4.943 4.170 -0.007 0.000 0.299 210 I C 0.319 176.398 176.117 -0.062 0.000 1.059 210 I CA -0.985 60.280 61.300 -0.059 0.000 1.055 210 I CB 2.254 40.197 38.000 -0.095 0.000 1.243 210 I HN 1.109 nan 8.210 nan 0.000 0.425 211 A N 4.292 127.067 122.820 -0.074 0.000 2.455 211 A HA 0.670 4.987 4.320 -0.007 0.000 0.300 211 A C -1.519 176.063 177.584 -0.003 0.000 1.040 211 A CA -0.394 51.642 52.037 -0.002 0.000 0.697 211 A CB 1.324 20.332 19.000 0.014 0.000 1.265 211 A HN 0.559 nan 8.150 nan 0.000 0.407 212 F N 3.601 123.522 119.950 -0.049 0.000 2.408 212 F HA 0.747 5.270 4.527 -0.006 0.000 0.344 212 F C -0.750 175.102 175.800 0.088 0.000 1.112 212 F CA -1.221 56.719 58.000 -0.099 0.000 1.096 212 F CB 0.608 39.636 39.000 0.045 0.000 1.129 212 F HN 0.590 nan 8.300 nan 0.000 0.486 213 F N 5.209 124.597 119.950 -0.938 0.000 2.629 213 F HA 0.846 5.369 4.527 -0.007 0.000 0.316 213 F C -1.942 173.414 175.800 -0.740 0.000 1.081 213 F CA -1.768 55.831 58.000 -0.669 0.000 0.954 213 F CB 1.231 39.997 39.000 -0.390 0.000 1.337 213 F HN 0.266 nan 8.300 nan 0.000 0.474 214 I N 2.260 122.649 120.570 -0.303 0.000 2.499 214 I HA 0.610 4.776 4.170 -0.007 0.000 0.288 214 I C -0.777 175.350 176.117 0.017 0.000 1.048 214 I CA -0.475 60.665 61.300 -0.267 0.000 1.062 214 I CB 2.201 40.083 38.000 -0.197 0.000 1.238 214 I HN 0.919 nan 8.210 nan 0.000 0.426 215 S N 3.745 119.466 115.700 0.035 0.000 2.720 215 S HA 0.530 4.996 4.470 -0.007 0.000 0.287 215 S C -0.980 173.660 174.600 0.067 0.000 1.168 215 S CA -1.152 57.108 58.200 0.101 0.000 0.832 215 S CB 1.400 64.715 63.200 0.190 0.000 1.166 215 S HN 0.629 nan 8.310 nan 0.000 0.493 216 N N 0.333 119.072 118.700 0.065 0.000 2.416 216 N HA 0.114 4.850 4.740 -0.007 0.000 0.246 216 N C 1.114 176.649 175.510 0.042 0.000 1.260 216 N CA -0.385 52.702 53.050 0.061 0.000 0.897 216 N CB 0.366 38.883 38.487 0.049 0.000 1.110 216 N HN 0.684 nan 8.380 nan 0.000 0.439 217 I N -0.026 120.567 120.570 0.039 0.000 2.236 217 I HA -0.310 3.856 4.170 -0.007 0.000 0.249 217 I C 1.233 177.332 176.117 -0.029 0.000 1.102 217 I CA 1.636 62.940 61.300 0.006 0.000 1.365 217 I CB -0.394 37.606 38.000 0.000 0.000 1.051 217 I HN 0.624 nan 8.210 nan 0.000 0.420 218 D N -0.037 120.347 120.400 -0.026 0.000 2.395 218 D HA 0.012 4.648 4.640 -0.007 0.000 0.226 218 D C 0.677 176.955 176.300 -0.036 0.000 1.146 218 D CA -0.060 53.914 54.000 -0.043 0.000 0.830 218 D CB -0.126 40.649 40.800 -0.043 0.000 0.958 218 D HN 0.018 nan 8.370 nan 0.000 0.501 219 S N 0.475 116.163 115.700 -0.019 0.000 2.552 219 S HA 0.288 4.754 4.470 -0.007 0.000 0.289 219 S C 0.140 174.713 174.600 -0.046 0.000 1.304 219 S CA -0.237 57.948 58.200 -0.026 0.000 1.063 219 S CB 0.213 63.422 63.200 0.015 0.000 0.848 219 S HN 0.467 nan 8.310 nan 0.000 0.499 220 S N 4.338 119.992 115.700 -0.077 0.000 2.627 220 S HA 0.569 5.035 4.470 -0.007 0.000 0.283 220 S C -0.462 174.064 174.600 -0.125 0.000 1.127 220 S CA -1.073 57.075 58.200 -0.087 0.000 0.863 220 S CB 0.589 63.746 63.200 -0.070 0.000 1.121 220 S HN 0.681 nan 8.310 nan 0.000 0.479 221 I N 2.236 122.730 120.570 -0.126 0.000 2.742 221 I HA 0.159 4.325 4.170 -0.007 0.000 0.287 221 I C -2.154 173.892 176.117 -0.118 0.000 1.186 221 I CA -1.194 60.017 61.300 -0.148 0.000 1.417 221 I CB -0.256 37.670 38.000 -0.123 0.000 1.377 221 I HN 0.452 nan 8.210 nan 0.000 0.556 222 P HA 0.067 nan 4.420 nan 0.000 0.271 222 P C -0.460 176.800 177.300 -0.068 0.000 1.216 222 P CA -0.417 62.631 63.100 -0.087 0.000 0.776 222 P CB 0.573 32.222 31.700 -0.084 0.000 0.881 223 S N 1.372 117.042 115.700 -0.050 0.000 2.560 223 S HA 0.363 4.830 4.470 -0.007 0.000 0.284 223 S C 1.236 175.815 174.600 -0.035 0.000 1.327 223 S CA 0.152 58.327 58.200 -0.042 0.000 1.055 223 S CB -0.280 62.899 63.200 -0.034 0.000 0.868 223 S HN 1.001 nan 8.310 nan 0.000 0.506 224 G N 1.608 110.387 108.800 -0.035 0.000 2.179 224 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.257 224 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.257 224 G C 0.454 175.338 174.900 -0.026 0.000 1.010 224 G CA 0.334 45.417 45.100 -0.029 0.000 0.736 224 G HN 1.831 nan 8.290 nan 0.000 0.513 225 S N -0.213 115.465 115.700 -0.038 0.000 2.685 225 S HA 0.422 4.888 4.470 -0.007 0.000 0.240 225 S C 1.148 175.726 174.600 -0.037 0.000 0.967 225 S CA 0.715 58.894 58.200 -0.035 0.000 1.009 225 S CB -0.071 63.089 63.200 -0.067 0.000 0.776 225 S HN 1.339 nan 8.310 nan 0.000 0.467 226 T N -1.535 112.999 114.554 -0.034 0.000 2.698 226 T HA 0.609 4.955 4.350 -0.007 0.000 0.295 226 T C 1.330 176.019 174.700 -0.018 0.000 1.007 226 T CA -0.009 62.071 62.100 -0.034 0.000 0.980 226 T CB -0.120 68.725 68.868 -0.038 0.000 1.036 226 T HN 1.168 nan 8.240 nan 0.000 0.526 227 G N 1.830 110.618 108.800 -0.020 0.000 2.596 227 G HA2 -0.415 3.541 3.960 -0.007 0.000 0.295 227 G HA3 -0.415 3.541 3.960 -0.007 0.000 0.295 227 G C 0.843 175.765 174.900 0.037 0.000 1.240 227 G CA 1.174 46.270 45.100 -0.006 0.000 0.985 227 G HN 1.287 nan 8.290 nan 0.000 0.555 228 R N 0.341 120.881 120.500 0.066 0.000 2.226 228 R HA 0.044 4.380 4.340 -0.007 0.000 0.246 228 R C 2.421 178.781 176.300 0.101 0.000 1.161 228 R CA 2.222 58.386 56.100 0.106 0.000 0.997 228 R CB -0.518 29.847 30.300 0.109 0.000 0.870 228 R HN 0.495 nan 8.270 nan 0.000 0.465 229 L N 0.870 122.143 121.223 0.083 0.000 2.554 229 L HA 0.161 4.497 4.340 -0.007 0.000 0.226 229 L C 0.698 177.636 176.870 0.114 0.000 1.137 229 L CA 0.134 55.052 54.840 0.130 0.000 0.863 229 L CB -0.283 41.837 42.059 0.102 0.000 0.985 229 L HN 0.231 nan 8.230 nan 0.000 0.451 230 L N 0.375 121.625 121.223 0.045 0.000 4.179 230 L HA -0.298 4.038 4.340 -0.007 0.000 0.418 230 L C 1.166 177.961 176.870 -0.124 0.000 1.168 230 L CA 0.380 55.210 54.840 -0.015 0.000 0.972 230 L CB -2.426 39.647 42.059 0.024 0.000 2.005 230 L HN 0.542 nan 8.230 nan 0.000 0.935 231 G N -1.085 107.634 108.800 -0.135 0.000 2.168 231 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.257 231 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.257 231 G C 0.616 175.286 174.900 -0.383 0.000 0.997 231 G CA 0.624 45.594 45.100 -0.216 0.000 0.708 231 G HN 0.456 nan 8.290 nan 0.000 0.520 232 L N -2.418 118.529 121.223 -0.459 0.000 2.624 232 L HA 0.475 4.811 4.340 -0.007 0.000 0.222 232 L C 0.656 176.965 176.870 -0.935 0.000 1.046 232 L CA 0.071 54.388 54.840 -0.872 0.000 0.872 232 L CB 0.218 41.532 42.059 -1.242 0.000 1.190 232 L HN 0.123 nan 8.230 nan 0.000 0.487 233 F N 0.200 120.073 119.950 -0.130 0.000 2.522 233 F HA 0.406 4.929 4.527 -0.007 0.000 0.324 233 F C -1.575 174.182 175.800 -0.072 0.000 1.077 233 F CA -2.146 55.800 58.000 -0.089 0.000 0.944 233 F CB 0.540 39.501 39.000 -0.065 0.000 1.175 233 F HN -0.293 nan 8.300 nan 0.000 0.468 234 P HA -0.017 nan 4.420 nan 0.000 0.222 234 P C -0.674 176.656 177.300 0.050 0.000 1.153 234 P CA 1.122 64.251 63.100 0.047 0.000 0.798 234 P CB 0.229 31.947 31.700 0.029 0.000 0.796 235 D N -2.045 118.398 120.400 0.073 0.000 2.752 235 D HA 0.463 5.099 4.640 -0.007 0.000 0.313 235 D C -0.302 176.009 176.300 0.017 0.000 1.225 235 D CA -0.960 53.061 54.000 0.034 0.000 0.976 235 D CB 0.024 40.832 40.800 0.015 0.000 1.443 235 D HN -0.164 nan 8.370 nan 0.000 0.515 236 A N -0.428 122.383 122.820 -0.015 0.000 2.415 236 A HA 0.248 4.565 4.320 -0.007 0.000 0.248 236 A C 0.122 177.658 177.584 -0.080 0.000 1.299 236 A CA -0.431 51.575 52.037 -0.051 0.000 0.899 236 A CB -1.372 17.610 19.000 -0.031 0.000 0.997 236 A HN 0.471 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667