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 1joj_1_A 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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 D N 0.751 121.164 120.400 0.021 0.000 2.383 2 D HA 0.533 5.172 4.640 -0.000 0.000 0.248 2 D C -0.378 175.951 176.300 0.049 0.000 1.170 2 D CA 0.588 54.602 54.000 0.023 0.000 0.977 2 D CB 0.918 41.709 40.800 -0.015 0.000 1.120 2 D HN 0.422 nan 8.370 nan 0.000 0.481 3 T N 1.149 115.741 114.554 0.064 0.000 2.770 3 T HA 0.541 4.890 4.350 -0.000 0.000 0.283 3 T C 0.095 174.848 174.700 0.089 0.000 0.988 3 T CA -0.561 61.593 62.100 0.090 0.000 0.957 3 T CB 0.650 69.579 68.868 0.102 0.000 0.930 3 T HN 0.146 nan 8.240 nan 0.000 0.443 4 I N 3.106 123.745 120.570 0.114 0.000 2.499 4 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 4 I C -0.796 175.426 176.117 0.175 0.000 1.048 4 I CA -1.105 60.257 61.300 0.104 0.000 1.062 4 I CB 2.222 40.174 38.000 -0.080 0.000 1.238 4 I HN 0.280 nan 8.210 nan 0.000 0.426 5 V N 5.021 125.022 119.914 0.146 0.000 2.448 5 V HA 0.854 4.974 4.120 -0.000 0.000 0.295 5 V C -0.019 176.174 176.094 0.164 0.000 1.025 5 V CA -0.263 62.131 62.300 0.157 0.000 0.859 5 V CB 1.662 33.560 31.823 0.125 0.000 0.988 5 V HN 0.910 nan 8.190 nan 0.000 0.431 6 A N 4.301 127.243 122.820 0.204 0.000 2.587 6 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 6 A C -1.461 176.261 177.584 0.230 0.000 1.087 6 A CA -0.558 51.607 52.037 0.214 0.000 0.692 6 A CB 2.153 21.268 19.000 0.191 0.000 1.291 6 A HN 0.579 nan 8.150 nan 0.000 0.407 7 V N 2.151 122.231 119.914 0.276 0.000 2.357 7 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 7 V C -0.181 176.020 176.094 0.178 0.000 1.018 7 V CA -0.318 62.124 62.300 0.236 0.000 0.841 7 V CB 1.065 33.070 31.823 0.304 0.000 0.991 7 V HN 0.982 nan 8.190 nan 0.000 0.437 8 E N 5.146 125.408 120.200 0.104 0.000 2.191 8 E HA 0.669 5.019 4.350 -0.000 0.000 0.274 8 E C -1.337 175.221 176.600 -0.071 0.000 0.948 8 E CA -0.983 55.443 56.400 0.043 0.000 0.802 8 E CB 1.917 31.657 29.700 0.066 0.000 1.137 8 E HN 0.360 nan 8.360 nan 0.000 0.397 9 L N 3.065 124.206 121.223 -0.137 0.000 2.417 9 L HA 0.228 4.568 4.340 -0.000 0.000 0.258 9 L C -0.421 176.423 176.870 -0.044 0.000 1.088 9 L CA -0.245 54.402 54.840 -0.321 0.000 0.975 9 L CB 0.390 42.122 42.059 -0.544 0.000 1.341 9 L HN 0.630 nan 8.230 nan 0.000 0.431 10 D N 0.549 120.891 120.400 -0.097 0.000 2.348 10 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 10 D C 1.106 177.445 176.300 0.065 0.000 1.161 10 D CA 0.254 54.185 54.000 -0.115 0.000 0.876 10 D CB 1.473 41.957 40.800 -0.527 0.000 1.160 10 D HN 0.565 nan 8.370 nan 0.000 0.459 11 T N 1.034 115.666 114.554 0.130 0.000 2.990 11 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 11 T C 0.421 175.183 174.700 0.103 0.000 1.041 11 T CA -0.101 62.061 62.100 0.103 0.000 1.010 11 T CB 0.104 69.023 68.868 0.084 0.000 1.003 11 T HN 0.294 nan 8.240 nan 0.000 0.499 12 Y N 3.768 124.078 120.300 0.017 0.000 2.341 12 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 12 Y C -3.009 172.932 175.900 0.069 0.000 0.965 12 Y CA -3.807 54.301 58.100 0.014 0.000 1.108 12 Y CB 2.245 40.741 38.460 0.060 0.000 1.180 12 Y HN -0.054 nan 8.280 nan 0.000 0.458 13 P HA 0.218 nan 4.420 nan 0.000 0.284 13 P C -1.133 176.272 177.300 0.175 0.000 1.343 13 P CA -0.020 63.268 63.100 0.314 0.000 0.826 13 P CB 0.225 32.024 31.700 0.166 0.000 0.956 14 N N 1.825 120.523 118.700 -0.004 0.000 3.301 14 N HA 0.034 4.774 4.740 -0.000 0.000 0.289 14 N C 1.136 176.608 175.510 -0.063 0.000 1.343 14 N CA -0.126 52.852 53.050 -0.120 0.000 1.136 14 N CB 0.163 38.544 38.487 -0.177 0.000 1.402 14 N HN 0.385 nan 8.380 nan 0.000 0.516 15 T N -1.877 112.652 114.554 -0.043 0.000 3.570 15 T HA -0.117 4.233 4.350 -0.000 0.000 0.258 15 T C 0.881 175.548 174.700 -0.056 0.000 1.178 15 T CA 0.580 62.639 62.100 -0.068 0.000 1.002 15 T CB -0.178 68.646 68.868 -0.074 0.000 0.993 15 T HN 0.187 nan 8.240 nan 0.000 0.567 16 D N 0.887 121.255 120.400 -0.053 0.000 2.392 16 D HA 0.064 4.703 4.640 -0.000 0.000 0.206 16 D C 1.363 177.632 176.300 -0.053 0.000 1.046 16 D CA 0.259 54.232 54.000 -0.046 0.000 0.865 16 D CB 0.192 40.967 40.800 -0.042 0.000 0.969 16 D HN 0.800 nan 8.370 nan 0.000 0.509 17 I N -4.060 116.472 120.570 -0.063 0.000 3.856 17 I HA 0.551 4.721 4.170 -0.000 0.000 0.330 17 I C 1.042 177.114 176.117 -0.076 0.000 1.546 17 I CA 0.039 61.298 61.300 -0.067 0.000 1.132 17 I CB 0.895 38.854 38.000 -0.068 0.000 1.157 17 I HN -0.016 nan 8.210 nan 0.000 0.440 18 G N 0.831 109.583 108.800 -0.080 0.000 2.195 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.224 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.224 18 G C -0.203 174.619 174.900 -0.131 0.000 0.990 18 G CA -0.015 45.028 45.100 -0.095 0.000 0.639 18 G HN 0.470 nan 8.290 nan 0.000 0.514 19 D N 2.075 122.400 120.400 -0.125 0.000 2.423 19 D HA 0.465 5.105 4.640 -0.000 0.000 0.238 19 D C -1.602 174.519 176.300 -0.298 0.000 1.142 19 D CA -0.498 53.390 54.000 -0.187 0.000 0.884 19 D CB 1.006 41.776 40.800 -0.051 0.000 1.199 19 D HN 0.174 nan 8.370 nan 0.000 0.438 20 P HA 0.122 nan 4.420 nan 0.000 0.275 20 P C -0.074 176.846 177.300 -0.633 0.000 1.266 20 P CA -0.306 62.382 63.100 -0.686 0.000 0.793 20 P CB 0.572 31.676 31.700 -0.994 0.000 1.074 21 S N -0.237 115.001 115.700 -0.769 0.000 2.763 21 S HA 0.188 4.658 4.470 -0.000 0.000 0.237 21 S C -0.707 173.757 174.600 -0.228 0.000 0.966 21 S CA 0.081 58.063 58.200 -0.363 0.000 1.017 21 S CB -1.371 61.745 63.200 -0.141 0.000 0.780 21 S HN 0.366 nan 8.310 nan 0.000 0.476 22 Y N -3.341 117.015 120.300 0.093 0.000 2.741 22 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 22 Y C -3.574 172.459 175.900 0.221 0.000 1.226 22 Y CA -3.410 54.749 58.100 0.097 0.000 1.072 22 Y CB -0.378 38.116 38.460 0.056 0.000 1.331 22 Y HN -0.245 nan 8.280 nan 0.000 0.453 23 P HA 0.162 nan 4.420 nan 0.000 0.263 23 P C -0.686 176.930 177.300 0.527 0.000 1.195 23 P CA 0.908 64.174 63.100 0.275 0.000 0.762 23 P CB 0.132 31.794 31.700 -0.062 0.000 0.799 24 H N 2.334 121.690 119.070 0.478 0.000 2.943 24 H HA 0.638 5.193 4.556 -0.000 0.000 0.323 24 H C -0.971 174.556 175.328 0.332 0.000 1.296 24 H CA -1.112 55.209 56.048 0.455 0.000 1.155 24 H CB 0.980 30.953 29.762 0.353 0.000 1.882 24 H HN 0.138 nan 8.280 nan 0.000 0.553 25 I N 0.102 120.814 120.570 0.236 0.000 2.608 25 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 25 I C 0.081 176.291 176.117 0.155 0.000 1.049 25 I CA -0.818 60.489 61.300 0.012 0.000 1.063 25 I CB 2.245 40.169 38.000 -0.127 0.000 1.248 25 I HN 0.831 nan 8.210 nan 0.000 0.424 26 G N 4.992 113.863 108.800 0.120 0.000 2.695 26 G HA2 0.768 4.728 3.960 -0.000 0.000 0.290 26 G HA3 0.768 4.728 3.960 -0.000 0.000 0.290 26 G C -1.511 173.439 174.900 0.084 0.000 1.410 26 G CA -0.598 44.578 45.100 0.128 0.000 0.844 26 G HN 0.457 nan 8.290 nan 0.000 0.478 27 I N 1.280 121.872 120.570 0.037 0.000 2.389 27 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 27 I C -1.139 174.954 176.117 -0.041 0.000 0.999 27 I CA -0.798 60.519 61.300 0.028 0.000 1.129 27 I CB 2.014 40.025 38.000 0.019 0.000 1.288 27 I HN 0.234 nan 8.210 nan 0.000 0.444 28 D N 7.866 128.291 120.400 0.041 0.000 2.303 28 D HA 0.386 5.026 4.640 -0.000 0.000 0.236 28 D C -0.312 176.029 176.300 0.068 0.000 1.068 28 D CA -0.244 53.772 54.000 0.027 0.000 0.830 28 D CB 2.545 43.429 40.800 0.139 0.000 1.109 28 D HN 0.175 nan 8.370 nan 0.000 0.496 29 I N 2.226 122.792 120.570 -0.007 0.000 2.412 29 I HA 0.117 4.287 4.170 -0.000 0.000 0.279 29 I C 0.723 176.876 176.117 0.060 0.000 1.063 29 I CA -0.465 60.868 61.300 0.054 0.000 1.193 29 I CB 0.266 38.292 38.000 0.044 0.000 1.370 29 I HN 0.447 nan 8.210 nan 0.000 0.479 30 K N 1.321 121.818 120.400 0.162 0.000 3.341 30 K HA -0.186 4.134 4.320 -0.000 0.000 0.305 30 K C 0.204 176.819 176.600 0.026 0.000 1.270 30 K CA 1.005 57.407 56.287 0.191 0.000 0.897 30 K CB -0.871 31.697 32.500 0.112 0.000 1.264 30 K HN 0.634 nan 8.250 nan 0.000 0.468 31 S N -1.121 114.399 115.700 -0.299 0.000 2.547 31 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 31 S C 0.114 173.983 174.600 -1.219 0.000 1.150 31 S CA -0.400 57.376 58.200 -0.708 0.000 0.850 31 S CB 2.232 65.237 63.200 -0.325 0.000 1.118 31 S HN 0.056 nan 8.310 nan 0.000 0.461 32 V N 3.024 122.208 119.914 -1.217 0.000 3.041 32 V HA 0.269 4.389 4.120 -0.000 0.000 0.260 32 V C 0.857 176.751 176.094 -0.333 0.000 1.105 32 V CA 1.059 62.897 62.300 -0.771 0.000 1.125 32 V CB -0.511 31.078 31.823 -0.390 0.000 0.730 32 V HN 0.708 nan 8.190 nan 0.000 0.479 33 R N 1.487 121.807 120.500 -0.301 0.000 2.325 33 R HA 0.267 4.607 4.340 -0.000 0.000 0.323 33 R C 0.446 176.648 176.300 -0.164 0.000 1.177 33 R CA -0.063 55.929 56.100 -0.179 0.000 1.018 33 R CB 0.444 30.654 30.300 -0.151 0.000 1.070 33 R HN 0.336 nan 8.270 nan 0.000 0.495 34 S N 2.835 118.465 115.700 -0.117 0.000 2.558 34 S HA -0.038 4.432 4.470 -0.000 0.000 0.293 34 S C 1.182 175.692 174.600 -0.150 0.000 1.292 34 S CA -0.180 57.956 58.200 -0.107 0.000 1.063 34 S CB 0.661 63.845 63.200 -0.027 0.000 0.831 34 S HN 0.455 nan 8.310 nan 0.000 0.499 35 K N 1.066 121.312 120.400 -0.257 0.000 2.288 35 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 35 K C 0.392 176.852 176.600 -0.233 0.000 1.048 35 K CA 0.929 56.995 56.287 -0.369 0.000 0.956 35 K CB -0.102 31.810 32.500 -0.980 0.000 0.746 35 K HN 0.449 nan 8.250 nan 0.000 0.461 36 K N 0.092 120.396 120.400 -0.161 0.000 2.583 36 K HA 0.137 4.457 4.320 -0.000 0.000 0.260 36 K C -1.077 175.538 176.600 0.025 0.000 0.931 36 K CA -0.239 56.037 56.287 -0.019 0.000 0.849 36 K CB 0.985 33.529 32.500 0.073 0.000 1.347 36 K HN 0.048 nan 8.250 nan 0.000 0.425 37 T N -0.193 114.396 114.554 0.059 0.000 2.762 37 T HA 0.978 5.328 4.350 -0.000 0.000 0.272 37 T C -0.835 173.954 174.700 0.149 0.000 0.982 37 T CA -0.619 61.554 62.100 0.121 0.000 1.013 37 T CB 1.738 70.661 68.868 0.091 0.000 1.309 37 T HN 0.906 nan 8.240 nan 0.000 0.572 38 A N 0.672 123.626 122.820 0.222 0.000 2.518 38 A HA 0.578 4.898 4.320 -0.000 0.000 0.295 38 A C -0.493 177.253 177.584 0.269 0.000 1.052 38 A CA -0.909 51.247 52.037 0.198 0.000 0.824 38 A CB 0.894 19.971 19.000 0.128 0.000 1.325 38 A HN 0.998 nan 8.150 nan 0.000 0.394 39 K N 1.136 121.645 120.400 0.181 0.000 2.550 39 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 39 K C -0.807 175.904 176.600 0.186 0.000 0.987 39 K CA 0.675 56.981 56.287 0.032 0.000 1.048 39 K CB 0.307 32.538 32.500 -0.449 0.000 0.879 39 K HN 0.727 nan 8.250 nan 0.000 0.491 40 W N 6.091 127.403 121.300 0.020 0.000 2.587 40 W HA 0.273 4.933 4.660 -0.000 0.000 0.324 40 W C -1.156 175.330 176.519 -0.055 0.000 1.008 40 W CA -1.031 56.301 57.345 -0.022 0.000 1.265 40 W CB 0.550 30.013 29.460 0.004 0.000 1.328 40 W HN 0.485 nan 8.180 nan 0.000 0.432 41 N N 7.246 125.854 118.700 -0.154 0.000 2.671 41 N HA -0.008 4.732 4.740 -0.000 0.000 0.274 41 N C 0.270 175.389 175.510 -0.653 0.000 1.188 41 N CA -0.039 52.816 53.050 -0.324 0.000 1.065 41 N CB 0.441 38.831 38.487 -0.161 0.000 1.415 41 N HN 0.335 nan 8.380 nan 0.000 0.511 42 M N 2.074 121.056 119.600 -1.030 0.000 2.246 42 M HA -0.019 4.461 4.480 -0.000 0.000 0.350 42 M C -0.305 175.807 176.300 -0.313 0.000 1.406 42 M CA 0.667 55.297 55.300 -1.116 0.000 1.089 42 M CB 0.040 31.847 32.600 -1.321 0.000 1.782 42 M HN 0.341 nan 8.290 nan 0.000 0.457 43 Q N 3.945 123.879 119.800 0.223 0.000 2.431 43 Q HA 0.231 4.570 4.340 -0.000 0.000 0.249 43 Q C -0.386 175.713 176.000 0.165 0.000 1.025 43 Q CA -0.575 55.394 55.803 0.277 0.000 0.835 43 Q CB 0.719 29.727 28.738 0.450 0.000 1.207 43 Q HN 0.571 nan 8.270 nan 0.000 0.490 44 N N 1.268 119.995 118.700 0.046 0.000 2.357 44 N HA -0.059 4.681 4.740 -0.000 0.000 0.257 44 N C 0.958 176.479 175.510 0.019 0.000 1.250 44 N CA 1.959 55.027 53.050 0.030 0.000 0.862 44 N CB 0.611 39.096 38.487 -0.003 0.000 1.066 44 N HN 0.870 nan 8.380 nan 0.000 0.468 45 G N 2.034 110.847 108.800 0.021 0.000 2.179 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 45 G C -0.199 174.666 174.900 -0.059 0.000 0.977 45 G CA 0.392 45.488 45.100 -0.006 0.000 0.641 45 G HN 0.622 nan 8.290 nan 0.000 0.533 46 K N 0.468 120.790 120.400 -0.129 0.000 2.123 46 K HA 0.662 4.982 4.320 -0.000 0.000 0.259 46 K C 0.420 176.757 176.600 -0.439 0.000 0.960 46 K CA -0.810 55.306 56.287 -0.284 0.000 0.872 46 K CB 2.251 34.518 32.500 -0.388 0.000 1.079 46 K HN 0.091 nan 8.250 nan 0.000 0.440 47 V N 1.533 121.215 119.914 -0.386 0.000 2.614 47 V HA 0.402 4.521 4.120 -0.000 0.000 0.291 47 V C 0.925 176.614 176.094 -0.675 0.000 1.049 47 V CA 0.008 62.055 62.300 -0.422 0.000 1.038 47 V CB 1.143 32.824 31.823 -0.237 0.000 0.980 47 V HN 0.918 nan 8.190 nan 0.000 0.481 48 G N 2.878 111.126 108.800 -0.920 0.000 2.730 48 G HA2 0.726 4.686 3.960 -0.000 0.000 0.289 48 G HA3 0.726 4.686 3.960 -0.000 0.000 0.289 48 G C -0.989 173.469 174.900 -0.737 0.000 1.341 48 G CA -0.488 44.126 45.100 -0.809 0.000 0.932 48 G HN 0.596 nan 8.290 nan 0.000 0.481 49 T N -0.389 113.998 114.554 -0.278 0.000 2.900 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 49 T C -0.585 174.009 174.700 -0.178 0.000 1.044 49 T CA -0.146 61.809 62.100 -0.242 0.000 0.995 49 T CB 1.808 70.570 68.868 -0.176 0.000 1.072 49 T HN 1.127 nan 8.240 nan 0.000 0.473 50 A N 2.531 125.048 122.820 -0.506 0.000 2.343 50 A HA 0.708 5.028 4.320 -0.000 0.000 0.308 50 A C -1.092 176.151 177.584 -0.569 0.000 1.092 50 A CA -0.693 51.016 52.037 -0.547 0.000 0.751 50 A CB 0.796 19.216 19.000 -0.965 0.000 1.203 50 A HN 0.865 nan 8.150 nan 0.000 0.452 51 H N 2.046 121.043 119.070 -0.122 0.000 2.505 51 H HA 0.547 5.103 4.556 -0.000 0.000 0.338 51 H C -1.316 174.001 175.328 -0.019 0.000 1.057 51 H CA -0.271 55.746 56.048 -0.052 0.000 1.202 51 H CB 1.631 31.372 29.762 -0.036 0.000 1.466 51 H HN 0.497 nan 8.280 nan 0.000 0.499 52 I N 5.133 125.770 120.570 0.111 0.000 2.436 52 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 52 I C 0.212 176.382 176.117 0.088 0.000 1.010 52 I CA -0.426 60.942 61.300 0.114 0.000 1.098 52 I CB 1.585 39.652 38.000 0.112 0.000 1.266 52 I HN 0.410 nan 8.210 nan 0.000 0.434 53 I N 3.032 123.622 120.570 0.033 0.000 2.934 53 I HA 0.738 4.908 4.170 -0.000 0.000 0.306 53 I C -1.695 174.330 176.117 -0.154 0.000 1.110 53 I CA -1.112 60.123 61.300 -0.108 0.000 1.019 53 I CB 2.595 40.538 38.000 -0.095 0.000 1.227 53 I HN 0.608 nan 8.210 nan 0.000 0.434 54 Y N 3.701 123.670 120.300 -0.551 0.000 2.465 54 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 54 Y C -2.032 173.616 175.900 -0.420 0.000 1.191 54 Y CA -0.760 57.045 58.100 -0.491 0.000 1.082 54 Y CB 1.567 39.633 38.460 -0.656 0.000 1.334 54 Y HN 0.955 nan 8.280 nan 0.000 0.449 55 N N 0.796 118.874 118.700 -1.036 0.000 2.284 55 N HA 0.403 5.143 4.740 -0.000 0.000 0.289 55 N C -0.370 174.627 175.510 -0.855 0.000 1.179 55 N CA -0.251 52.377 53.050 -0.703 0.000 0.774 55 N CB 1.964 40.225 38.487 -0.377 0.000 1.548 55 N HN 0.432 nan 8.380 nan 0.000 0.473 56 S N -0.257 115.199 115.700 -0.407 0.000 2.522 56 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 56 S C 1.279 175.778 174.600 -0.168 0.000 0.986 56 S CA 0.519 58.593 58.200 -0.210 0.000 0.929 56 S CB -0.482 62.710 63.200 -0.014 0.000 0.769 56 S HN 0.380 nan 8.310 nan 0.000 0.529 57 V N 2.288 122.089 119.914 -0.187 0.000 2.379 57 V HA -0.073 4.046 4.120 -0.000 0.000 0.245 57 V C 2.146 178.157 176.094 -0.138 0.000 1.044 57 V CA 1.832 64.052 62.300 -0.133 0.000 1.036 57 V CB -0.527 31.223 31.823 -0.121 0.000 0.664 57 V HN 0.454 nan 8.190 nan 0.000 0.453 58 D N -0.559 119.728 120.400 -0.190 0.000 2.301 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 58 D C 0.772 176.984 176.300 -0.147 0.000 0.979 58 D CA 0.167 54.074 54.000 -0.155 0.000 0.874 58 D CB 0.036 40.741 40.800 -0.158 0.000 0.968 58 D HN 0.393 nan 8.370 nan 0.000 0.510 59 K N 0.575 120.836 120.400 -0.232 0.000 3.150 59 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 59 K C 0.167 176.805 176.600 0.065 0.000 1.028 59 K CA 0.308 56.553 56.287 -0.070 0.000 0.753 59 K CB -1.228 31.284 32.500 0.019 0.000 1.288 59 K HN 0.163 nan 8.250 nan 0.000 0.473 60 R N 1.338 121.822 120.500 -0.027 0.000 2.502 60 R HA 0.365 4.705 4.340 -0.000 0.000 0.300 60 R C -1.404 175.043 176.300 0.244 0.000 0.984 60 R CA -0.902 55.254 56.100 0.093 0.000 0.882 60 R CB 1.012 31.307 30.300 -0.008 0.000 1.180 60 R HN 0.123 nan 8.270 nan 0.000 0.444 61 L N 3.343 124.780 121.223 0.357 0.000 2.264 61 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 61 L C -1.260 175.744 176.870 0.224 0.000 1.044 61 L CA 0.331 55.384 54.840 0.355 0.000 0.807 61 L CB 1.703 43.961 42.059 0.332 0.000 1.192 61 L HN 0.618 nan 8.230 nan 0.000 0.425 62 S N 3.545 119.341 115.700 0.159 0.000 2.568 62 S HA 0.978 5.448 4.470 -0.000 0.000 0.293 62 S C -0.853 173.814 174.600 0.111 0.000 1.089 62 S CA -0.459 57.810 58.200 0.115 0.000 0.945 62 S CB 1.859 65.096 63.200 0.061 0.000 1.077 62 S HN 0.925 nan 8.310 nan 0.000 0.485 63 A N 1.383 124.260 122.820 0.095 0.000 2.486 63 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 63 A C -1.420 176.193 177.584 0.048 0.000 1.048 63 A CA -0.710 51.376 52.037 0.082 0.000 0.696 63 A CB 1.290 20.343 19.000 0.089 0.000 1.278 63 A HN 0.666 nan 8.150 nan 0.000 0.405 64 V N 1.392 121.336 119.914 0.051 0.000 2.577 64 V HA 0.613 4.733 4.120 -0.000 0.000 0.303 64 V C -0.668 175.432 176.094 0.009 0.000 1.042 64 V CA -0.636 61.689 62.300 0.041 0.000 0.872 64 V CB 1.541 33.413 31.823 0.082 0.000 0.998 64 V HN 0.696 nan 8.190 nan 0.000 0.423 65 V N 3.926 123.815 119.914 -0.041 0.000 2.444 65 V HA 0.792 4.911 4.120 -0.000 0.000 0.294 65 V C 0.040 176.157 176.094 0.038 0.000 1.022 65 V CA -0.109 62.153 62.300 -0.063 0.000 0.850 65 V CB 1.870 33.485 31.823 -0.345 0.000 0.992 65 V HN 1.084 nan 8.190 nan 0.000 0.426 66 S N 4.550 120.330 115.700 0.133 0.000 2.661 66 S HA 0.860 5.330 4.470 -0.000 0.000 0.285 66 S C -1.778 173.053 174.600 0.385 0.000 1.138 66 S CA -0.676 57.627 58.200 0.171 0.000 0.855 66 S CB 2.435 65.716 63.200 0.135 0.000 1.136 66 S HN 0.370 nan 8.310 nan 0.000 0.484 67 Y N 0.192 120.545 120.300 0.088 0.000 2.442 67 Y HA 0.564 5.113 4.550 -0.000 0.000 0.344 67 Y C -2.628 173.287 175.900 0.025 0.000 0.976 67 Y CA -2.587 55.538 58.100 0.042 0.000 1.040 67 Y CB 1.295 39.797 38.460 0.071 0.000 1.228 67 Y HN 0.521 nan 8.280 nan 0.000 0.451 68 P HA -0.030 nan 4.420 nan 0.000 0.261 68 P C -0.427 176.921 177.300 0.080 0.000 1.165 68 P CA 0.935 64.077 63.100 0.070 0.000 0.759 68 P CB 0.102 31.813 31.700 0.017 0.000 0.772 69 N N -0.240 118.499 118.700 0.064 0.000 2.740 69 N HA -0.106 4.633 4.740 -0.000 0.000 0.248 69 N C -0.328 175.221 175.510 0.066 0.000 1.062 69 N CA 0.300 53.382 53.050 0.053 0.000 0.704 69 N CB -1.212 37.299 38.487 0.039 0.000 0.968 69 N HN 0.563 nan 8.380 nan 0.000 0.547 70 A N -0.124 122.746 122.820 0.083 0.000 2.594 70 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 70 A C -1.199 176.423 177.584 0.062 0.000 1.105 70 A CA -0.745 51.340 52.037 0.080 0.000 0.694 70 A CB 1.281 20.358 19.000 0.127 0.000 1.291 70 A HN 0.140 nan 8.150 nan 0.000 0.410 71 D N 1.181 121.606 120.400 0.041 0.000 2.372 71 D HA 0.440 5.080 4.640 -0.000 0.000 0.243 71 D C 0.674 176.999 176.300 0.041 0.000 1.121 71 D CA 0.943 54.962 54.000 0.033 0.000 0.898 71 D CB 0.891 41.703 40.800 0.019 0.000 1.202 71 D HN 0.633 nan 8.370 nan 0.000 0.428 72 S N 0.334 116.060 115.700 0.044 0.000 2.651 72 S HA 0.781 5.251 4.470 -0.000 0.000 0.291 72 S C -0.486 174.144 174.600 0.050 0.000 1.141 72 S CA -1.082 57.150 58.200 0.052 0.000 1.027 72 S CB 1.777 65.008 63.200 0.053 0.000 1.043 72 S HN 0.473 nan 8.310 nan 0.000 0.530 73 A N 1.501 124.353 122.820 0.053 0.000 2.305 73 A HA 0.735 5.055 4.320 -0.000 0.000 0.322 73 A C -0.074 177.520 177.584 0.016 0.000 1.187 73 A CA -0.630 51.435 52.037 0.047 0.000 0.825 73 A CB 0.572 19.610 19.000 0.063 0.000 1.164 73 A HN 0.830 nan 8.150 nan 0.000 0.498 74 T N 1.114 115.686 114.554 0.031 0.000 2.916 74 T HA 0.586 4.936 4.350 -0.000 0.000 0.298 74 T C -1.262 173.467 174.700 0.048 0.000 1.031 74 T CA -0.441 61.679 62.100 0.032 0.000 0.993 74 T CB 1.497 70.384 68.868 0.031 0.000 1.045 74 T HN 1.175 nan 8.240 nan 0.000 0.454 75 V N 2.119 122.068 119.914 0.058 0.000 2.851 75 V HA 0.813 4.932 4.120 -0.000 0.000 0.307 75 V C -1.292 174.864 176.094 0.105 0.000 1.129 75 V CA -0.186 62.163 62.300 0.083 0.000 0.932 75 V CB 2.319 34.194 31.823 0.087 0.000 1.024 75 V HN 0.956 nan 8.190 nan 0.000 0.426 76 S N 4.714 120.490 115.700 0.126 0.000 2.632 76 S HA 0.839 5.309 4.470 -0.000 0.000 0.289 76 S C -1.952 172.794 174.600 0.244 0.000 1.115 76 S CA -0.478 57.815 58.200 0.155 0.000 0.889 76 S CB 1.985 65.245 63.200 0.099 0.000 1.116 76 S HN 0.928 nan 8.310 nan 0.000 0.486 77 Y N 1.291 121.640 120.300 0.081 0.000 2.313 77 Y HA 0.244 4.794 4.550 -0.000 0.000 0.320 77 Y C -1.651 174.303 175.900 0.090 0.000 1.171 77 Y CA -0.819 57.328 58.100 0.077 0.000 1.093 77 Y CB 0.969 39.478 38.460 0.082 0.000 1.224 77 Y HN 0.582 nan 8.280 nan 0.000 0.421 78 D N 5.651 125.819 120.400 -0.388 0.000 2.349 78 D HA 0.257 4.897 4.640 -0.000 0.000 0.266 78 D C -0.811 175.245 176.300 -0.407 0.000 1.293 78 D CA 0.743 54.571 54.000 -0.288 0.000 0.926 78 D CB 1.557 42.215 40.800 -0.236 0.000 1.090 78 D HN 0.297 nan 8.370 nan 0.000 0.502 79 V N 2.985 122.855 119.914 -0.073 0.000 2.777 79 V HA 0.124 4.244 4.120 -0.000 0.000 0.306 79 V C -1.300 174.875 176.094 0.134 0.000 1.112 79 V CA -0.918 61.402 62.300 0.034 0.000 0.917 79 V CB 2.432 34.387 31.823 0.220 0.000 1.018 79 V HN 0.376 nan 8.190 nan 0.000 0.426 80 D N 6.189 126.632 120.400 0.071 0.000 2.411 80 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 80 D C 1.053 177.356 176.300 0.006 0.000 1.156 80 D CA -0.179 53.862 54.000 0.068 0.000 0.874 80 D CB 1.368 42.166 40.800 -0.003 0.000 1.034 80 D HN 0.632 nan 8.370 nan 0.000 0.502 81 L N 2.742 123.974 121.223 0.016 0.000 2.353 81 L HA -0.146 4.193 4.340 -0.000 0.000 0.220 81 L C 1.257 177.966 176.870 -0.268 0.000 1.133 81 L CA 0.620 55.408 54.840 -0.088 0.000 0.798 81 L CB -0.117 41.864 42.059 -0.130 0.000 0.922 81 L HN 0.304 nan 8.230 nan 0.000 0.445 82 D N 0.029 120.154 120.400 -0.459 0.000 2.178 82 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 82 D C 1.313 177.161 176.300 -0.753 0.000 0.980 82 D CA 1.001 54.336 54.000 -1.109 0.000 0.842 82 D CB -0.160 40.137 40.800 -0.838 0.000 0.948 82 D HN 0.282 nan 8.370 nan 0.000 0.472 83 N N 0.056 118.551 118.700 -0.342 0.000 2.295 83 N HA 0.073 4.813 4.740 -0.000 0.000 0.221 83 N C 0.434 175.905 175.510 -0.065 0.000 1.129 83 N CA 0.112 53.060 53.050 -0.171 0.000 0.836 83 N CB 1.758 40.181 38.487 -0.108 0.000 1.040 83 N HN 0.101 nan 8.380 nan 0.000 0.494 84 V N -0.650 119.234 119.914 -0.049 0.000 3.193 84 V HA 0.256 4.376 4.120 -0.000 0.000 0.237 84 V C 0.344 176.497 176.094 0.098 0.000 1.447 84 V CA 0.346 62.668 62.300 0.036 0.000 1.227 84 V CB 0.881 32.731 31.823 0.045 0.000 1.040 84 V HN 0.032 nan 8.190 nan 0.000 0.458 85 L N 2.476 123.785 121.223 0.143 0.000 2.333 85 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 85 L C -2.513 174.672 176.870 0.526 0.000 1.010 85 L CA -1.898 53.108 54.840 0.275 0.000 0.818 85 L CB 2.078 44.302 42.059 0.274 0.000 1.306 85 L HN 0.023 nan 8.230 nan 0.000 0.430 86 P HA 0.042 nan 4.420 nan 0.000 0.274 86 P C -0.188 177.277 177.300 0.276 0.000 1.246 86 P CA -0.371 62.964 63.100 0.391 0.000 0.795 86 P CB 0.612 32.452 31.700 0.233 0.000 1.006 87 E N 0.096 120.149 120.200 -0.246 0.000 2.338 87 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 87 E C -0.419 175.864 176.600 -0.527 0.000 1.007 87 E CA 0.657 56.389 56.400 -1.113 0.000 0.849 87 E CB -0.233 28.493 29.700 -1.624 0.000 0.774 87 E HN 0.391 nan 8.360 nan 0.000 0.506 88 W N 1.215 122.437 121.300 -0.131 0.000 2.475 88 W HA 0.444 5.104 4.660 -0.000 0.000 0.317 88 W C -0.337 176.180 176.519 -0.004 0.000 1.046 88 W CA -0.750 56.561 57.345 -0.057 0.000 1.215 88 W CB 1.835 31.234 29.460 -0.102 0.000 1.335 88 W HN -0.077 nan 8.180 nan 0.000 0.471 89 V N 0.564 120.611 119.914 0.222 0.000 3.112 89 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 89 V C -1.105 175.059 176.094 0.116 0.000 1.364 89 V CA -1.793 60.591 62.300 0.140 0.000 1.058 89 V CB 2.154 34.023 31.823 0.078 0.000 1.079 89 V HN 0.511 nan 8.190 nan 0.000 0.463 90 R N -0.249 120.275 120.500 0.039 0.000 2.750 90 R HA 0.859 5.198 4.340 -0.000 0.000 0.281 90 R C -1.155 175.040 176.300 -0.176 0.000 0.972 90 R CA -0.455 55.648 56.100 0.004 0.000 0.912 90 R CB 2.276 32.598 30.300 0.037 0.000 1.187 90 R HN 1.082 nan 8.270 nan 0.000 0.464 91 V N -0.384 119.400 119.914 -0.217 0.000 2.715 91 V HA 1.035 5.155 4.120 -0.000 0.000 0.310 91 V C -0.004 175.878 176.094 -0.353 0.000 1.054 91 V CA -0.310 61.706 62.300 -0.473 0.000 0.928 91 V CB 1.562 33.059 31.823 -0.544 0.000 1.007 91 V HN 0.907 nan 8.190 nan 0.000 0.437 92 G N 2.000 110.276 108.800 -0.874 0.000 2.561 92 G HA2 0.627 4.587 3.960 -0.000 0.000 0.310 92 G HA3 0.627 4.587 3.960 -0.000 0.000 0.310 92 G C -1.992 172.414 174.900 -0.824 0.000 1.292 92 G CA -0.955 43.760 45.100 -0.642 0.000 0.811 92 G HN 0.875 nan 8.290 nan 0.000 0.482 93 L N 0.536 121.501 121.223 -0.429 0.000 2.408 93 L HA 0.754 5.094 4.340 -0.000 0.000 0.268 93 L C -0.211 176.667 176.870 0.013 0.000 0.986 93 L CA -0.829 53.822 54.840 -0.315 0.000 0.820 93 L CB 2.264 43.892 42.059 -0.720 0.000 1.303 93 L HN 0.565 nan 8.230 nan 0.000 0.411 94 S N 1.628 117.319 115.700 -0.015 0.000 2.548 94 S HA 0.951 5.421 4.470 -0.000 0.000 0.286 94 S C -1.105 173.409 174.600 -0.143 0.000 1.098 94 S CA -0.200 57.914 58.200 -0.143 0.000 0.930 94 S CB 1.924 64.885 63.200 -0.399 0.000 1.070 94 S HN 0.781 nan 8.310 nan 0.000 0.480 95 A N 2.036 124.779 122.820 -0.128 0.000 2.594 95 A HA 0.948 5.268 4.320 -0.000 0.000 0.291 95 A C -0.645 176.898 177.584 -0.068 0.000 1.105 95 A CA -0.396 51.591 52.037 -0.083 0.000 0.694 95 A CB 1.431 20.392 19.000 -0.065 0.000 1.291 95 A HN 1.672 nan 8.150 nan 0.000 0.410 96 S N -0.803 114.878 115.700 -0.031 0.000 2.615 96 S HA 0.913 5.383 4.470 -0.000 0.000 0.269 96 S C -0.601 174.011 174.600 0.021 0.000 1.161 96 S CA 0.106 58.296 58.200 -0.018 0.000 0.817 96 S CB 1.426 64.610 63.200 -0.027 0.000 1.131 96 S HN 2.228 nan 8.310 nan 0.000 0.467 97 T N -2.213 112.356 114.554 0.024 0.000 2.868 97 T HA 0.892 5.241 4.350 -0.000 0.000 0.306 97 T C 0.291 175.016 174.700 0.041 0.000 1.224 97 T CA -0.207 61.927 62.100 0.056 0.000 1.012 97 T CB 1.203 70.102 68.868 0.051 0.000 1.221 97 T HN 1.424 nan 8.240 nan 0.000 0.499 98 G N 0.113 108.950 108.800 0.062 0.000 3.341 98 G HA2 0.448 4.408 3.960 -0.000 0.000 0.186 98 G HA3 0.448 4.408 3.960 -0.000 0.000 0.186 98 G C 0.473 175.360 174.900 -0.022 0.000 1.430 98 G CA 0.024 45.135 45.100 0.018 0.000 0.961 98 G HN 0.771 nan 8.290 nan 0.000 0.767 99 L N -0.205 120.966 121.223 -0.085 0.000 2.027 99 L HA 0.326 4.666 4.340 -0.000 0.000 0.206 99 L C 0.425 177.104 176.870 -0.318 0.000 1.074 99 L CA 1.010 55.687 54.840 -0.273 0.000 0.745 99 L CB -0.655 41.123 42.059 -0.468 0.000 0.898 99 L HN 0.307 nan 8.230 nan 0.000 0.433 100 Y N 0.811 121.199 120.300 0.146 0.000 2.419 100 Y HA 0.500 5.050 4.550 -0.000 0.000 0.328 100 Y C 0.448 176.419 175.900 0.118 0.000 1.162 100 Y CA -1.137 57.051 58.100 0.147 0.000 1.174 100 Y CB 0.780 39.387 38.460 0.245 0.000 1.228 100 Y HN 0.039 nan 8.280 nan 0.000 0.473 101 K N 0.709 121.260 120.400 0.251 0.000 2.372 101 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 101 K C -1.445 175.234 176.600 0.131 0.000 1.055 101 K CA -0.919 55.461 56.287 0.154 0.000 0.879 101 K CB 3.006 35.564 32.500 0.096 0.000 1.384 101 K HN 0.853 nan 8.250 nan 0.000 0.465 102 E N -0.818 119.440 120.200 0.097 0.000 2.403 102 E HA 0.193 4.543 4.350 -0.000 0.000 0.280 102 E C -1.394 175.249 176.600 0.072 0.000 1.101 102 E CA -1.045 55.405 56.400 0.084 0.000 0.856 102 E CB 0.963 30.717 29.700 0.091 0.000 1.303 102 E HN 0.670 nan 8.360 nan 0.000 0.441 103 T N -0.794 113.804 114.554 0.072 0.000 2.845 103 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 103 T C -0.346 174.403 174.700 0.082 0.000 0.980 103 T CA -0.796 61.342 62.100 0.063 0.000 1.071 103 T CB 0.276 69.180 68.868 0.059 0.000 0.941 103 T HN 0.505 nan 8.240 nan 0.000 0.487 104 N N 1.746 120.482 118.700 0.060 0.000 3.012 104 N HA 0.273 5.013 4.740 -0.000 0.000 0.270 104 N C -0.925 174.618 175.510 0.054 0.000 1.469 104 N CA -0.587 52.504 53.050 0.068 0.000 0.928 104 N CB 0.945 39.447 38.487 0.024 0.000 1.219 104 N HN 0.581 nan 8.380 nan 0.000 0.492 105 T N 1.490 116.102 114.554 0.096 0.000 2.817 105 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 105 T C 0.199 174.975 174.700 0.127 0.000 0.964 105 T CA -0.205 61.938 62.100 0.073 0.000 1.085 105 T CB 1.041 69.953 68.868 0.073 0.000 0.921 105 T HN 0.126 nan 8.240 nan 0.000 0.502 106 I N 4.422 125.025 120.570 0.054 0.000 2.339 106 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 106 I C 0.391 176.623 176.117 0.192 0.000 0.994 106 I CA -0.627 60.754 61.300 0.135 0.000 1.191 106 I CB 1.466 39.464 38.000 -0.005 0.000 1.343 106 I HN 0.542 nan 8.210 nan 0.000 0.458 107 L N 4.493 125.887 121.223 0.286 0.000 2.463 107 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 107 L C 0.760 177.887 176.870 0.429 0.000 1.088 107 L CA 0.594 55.615 54.840 0.302 0.000 0.849 107 L CB -0.208 41.963 42.059 0.186 0.000 1.012 107 L HN 0.787 nan 8.230 nan 0.000 0.468 108 S N -2.656 113.348 115.700 0.506 0.000 2.565 108 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 108 S C -2.163 172.864 174.600 0.712 0.000 1.144 108 S CA -0.790 57.734 58.200 0.539 0.000 0.849 108 S CB 1.287 64.685 63.200 0.329 0.000 1.103 108 S HN 0.090 nan 8.310 nan 0.000 0.455 109 W N 2.851 124.453 121.300 0.503 0.000 3.326 109 W HA 0.669 5.329 4.660 -0.000 0.000 0.333 109 W C -1.360 175.417 176.519 0.431 0.000 1.108 109 W CA -0.179 57.491 57.345 0.542 0.000 1.245 109 W CB 1.497 31.374 29.460 0.695 0.000 1.331 109 W HN 1.280 nan 8.180 nan 0.000 0.464 110 S N 4.750 120.600 115.700 0.249 0.000 2.542 110 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 110 S C -1.596 172.759 174.600 -0.408 0.000 1.089 110 S CA -0.609 57.454 58.200 -0.229 0.000 0.961 110 S CB 2.655 65.810 63.200 -0.075 0.000 1.062 110 S HN 0.592 nan 8.310 nan 0.000 0.483 111 F N 0.678 119.896 119.950 -1.219 0.000 2.608 111 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 111 F C -1.239 174.114 175.800 -0.744 0.000 1.103 111 F CA -0.030 57.362 58.000 -1.014 0.000 0.954 111 F CB 2.281 40.356 39.000 -1.543 0.000 1.267 111 F HN 0.754 nan 8.300 nan 0.000 0.444 112 T N 3.279 117.217 114.554 -1.026 0.000 3.011 112 T HA 0.455 4.805 4.350 -0.000 0.000 0.303 112 T C -1.428 172.876 174.700 -0.659 0.000 0.997 112 T CA -0.736 61.020 62.100 -0.572 0.000 1.007 112 T CB 1.472 70.235 68.868 -0.175 0.000 1.017 112 T HN 0.561 nan 8.240 nan 0.000 0.443 113 S N 2.781 118.258 115.700 -0.372 0.000 2.519 113 S HA 0.627 5.097 4.470 -0.000 0.000 0.309 113 S C -1.011 173.575 174.600 -0.023 0.000 1.100 113 S CA -0.771 57.349 58.200 -0.133 0.000 1.059 113 S CB 0.543 63.766 63.200 0.037 0.000 1.008 113 S HN 0.554 nan 8.310 nan 0.000 0.478 114 K N 3.357 123.758 120.400 0.002 0.000 2.270 114 K HA 0.632 4.952 4.320 -0.000 0.000 0.255 114 K C -1.544 175.065 176.600 0.016 0.000 0.936 114 K CA -0.672 55.617 56.287 0.004 0.000 0.809 114 K CB 1.868 34.357 32.500 -0.017 0.000 1.131 114 K HN 0.540 nan 8.250 nan 0.000 0.427 115 L N 2.720 123.946 121.223 0.005 0.000 2.439 115 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 115 L C -1.260 175.609 176.870 -0.002 0.000 0.972 115 L CA -0.381 54.449 54.840 -0.017 0.000 0.836 115 L CB 1.508 43.518 42.059 -0.081 0.000 1.255 115 L HN 0.430 nan 8.230 nan 0.000 0.404 116 K N 2.953 123.354 120.400 0.003 0.000 2.473 116 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 116 K C -0.296 176.313 176.600 0.015 0.000 1.011 116 K CA -0.369 55.930 56.287 0.020 0.000 0.984 116 K CB 1.275 33.786 32.500 0.018 0.000 1.250 116 K HN 0.663 nan 8.250 nan 0.000 0.454 117 S N 1.374 117.085 115.700 0.019 0.000 2.600 117 S HA 0.076 4.546 4.470 -0.000 0.000 0.265 117 S C 0.331 174.948 174.600 0.028 0.000 1.325 117 S CA -0.661 57.552 58.200 0.022 0.000 1.002 117 S CB 0.781 63.997 63.200 0.027 0.000 0.921 117 S HN 0.623 nan 8.310 nan 0.000 0.554 118 N N 0.766 119.482 118.700 0.028 0.000 3.050 118 N HA 0.215 4.955 4.740 -0.000 0.000 0.289 118 N C -0.595 174.932 175.510 0.029 0.000 1.209 118 N CA -0.346 52.719 53.050 0.026 0.000 1.154 118 N CB -0.234 38.267 38.487 0.024 0.000 1.444 118 N HN 0.568 nan 8.380 nan 0.000 0.529 119 S N 0.118 115.837 115.700 0.032 0.000 3.004 119 S HA 0.005 4.474 4.470 -0.000 0.000 0.244 119 S C -0.485 174.139 174.600 0.041 0.000 0.870 119 S CA -0.514 57.705 58.200 0.032 0.000 1.267 119 S CB 0.484 63.703 63.200 0.032 0.000 1.208 119 S HN 0.612 nan 8.310 nan 0.000 0.624 120 T N 1.632 116.212 114.554 0.043 0.000 0.574 120 T HA -0.300 4.050 4.350 -0.000 0.000 0.771 120 T C 0.506 175.278 174.700 0.120 0.000 0.992 120 T CA 1.394 63.531 62.100 0.061 0.000 4.061 120 T CB -0.783 68.112 68.868 0.045 0.000 2.294 120 T HN 0.712 nan 8.240 nan 0.000 0.398 121 H N -0.458 118.608 119.070 -0.006 0.000 4.542 121 H HA -0.237 4.319 4.556 -0.000 0.000 0.185 121 H C 0.428 175.753 175.328 -0.004 0.000 0.835 121 H CA 1.467 57.510 56.048 -0.008 0.000 1.206 121 H CB -0.311 29.445 29.762 -0.010 0.000 1.067 121 H HN 0.678 nan 8.280 nan 0.000 0.359 122 E N 2.207 122.467 120.200 0.099 0.000 2.463 122 E HA 0.023 4.373 4.350 -0.000 0.000 0.248 122 E C -0.239 176.393 176.600 0.054 0.000 1.106 122 E CA 0.734 57.153 56.400 0.031 0.000 0.946 122 E CB 0.554 30.273 29.700 0.031 0.000 0.971 122 E HN 0.255 nan 8.360 nan 0.000 0.478 123 T N 3.459 118.037 114.554 0.040 0.000 2.807 123 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 123 T C -0.027 174.694 174.700 0.034 0.000 0.993 123 T CA -0.890 61.243 62.100 0.056 0.000 0.970 123 T CB 0.965 69.890 68.868 0.095 0.000 0.950 123 T HN 0.135 nan 8.240 nan 0.000 0.441 124 N N 1.431 120.155 118.700 0.039 0.000 2.399 124 N HA 0.771 5.511 4.740 -0.000 0.000 0.295 124 N C -1.035 174.502 175.510 0.045 0.000 1.048 124 N CA -0.471 52.609 53.050 0.050 0.000 0.886 124 N CB 1.722 40.252 38.487 0.072 0.000 1.185 124 N HN 0.880 nan 8.380 nan 0.000 0.487 125 A N 1.251 124.103 122.820 0.052 0.000 2.549 125 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 125 A C -1.806 175.822 177.584 0.073 0.000 1.061 125 A CA -0.533 51.532 52.037 0.045 0.000 0.690 125 A CB 1.069 20.079 19.000 0.017 0.000 1.287 125 A HN 0.550 nan 8.150 nan 0.000 0.402 126 L N 1.508 122.778 121.223 0.079 0.000 2.386 126 L HA 0.861 5.201 4.340 -0.000 0.000 0.271 126 L C -0.962 175.945 176.870 0.063 0.000 0.993 126 L CA -0.132 54.779 54.840 0.119 0.000 0.819 126 L CB 1.906 44.085 42.059 0.199 0.000 1.294 126 L HN 0.919 nan 8.230 nan 0.000 0.414 127 H N 4.366 123.399 119.070 -0.062 0.000 3.017 127 H HA 0.628 5.184 4.556 -0.000 0.000 0.340 127 H C -1.831 173.390 175.328 -0.178 0.000 1.014 127 H CA -0.630 55.296 56.048 -0.204 0.000 1.341 127 H CB 1.132 30.791 29.762 -0.173 0.000 1.739 127 H HN 0.519 nan 8.280 nan 0.000 0.506 128 F N 3.354 122.727 119.950 -0.961 0.000 2.588 128 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 128 F C -1.570 173.558 175.800 -1.120 0.000 1.069 128 F CA -1.474 55.943 58.000 -0.972 0.000 0.931 128 F CB 1.840 40.178 39.000 -1.103 0.000 1.260 128 F HN 0.548 nan 8.300 nan 0.000 0.465 129 M N 3.734 122.956 119.600 -0.630 0.000 2.271 129 M HA 0.559 5.038 4.480 -0.000 0.000 0.285 129 M C -2.517 173.507 176.300 -0.461 0.000 1.059 129 M CA -0.357 54.672 55.300 -0.451 0.000 0.940 129 M CB 1.699 34.176 32.600 -0.206 0.000 1.636 129 M HN 0.685 nan 8.290 nan 0.000 0.460 130 F N 3.843 123.790 119.950 -0.005 0.000 2.427 130 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 130 F C 0.840 176.570 175.800 -0.116 0.000 1.125 130 F CA -0.590 57.298 58.000 -0.186 0.000 0.989 130 F CB 1.104 39.841 39.000 -0.439 0.000 1.165 130 F HN 0.615 nan 8.300 nan 0.000 0.442 131 N N 1.658 120.395 118.700 0.061 0.000 2.294 131 N HA 0.030 4.770 4.740 -0.000 0.000 0.186 131 N C -0.564 174.991 175.510 0.075 0.000 1.107 131 N CA 0.385 53.490 53.050 0.091 0.000 0.884 131 N CB 0.763 39.295 38.487 0.075 0.000 1.030 131 N HN 0.745 nan 8.380 nan 0.000 0.482 132 Q N -0.607 119.173 119.800 -0.033 0.000 2.352 132 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 132 Q C -1.713 174.205 176.000 -0.137 0.000 1.006 132 Q CA -0.682 55.136 55.803 0.026 0.000 0.880 132 Q CB 0.792 29.576 28.738 0.076 0.000 1.392 132 Q HN -0.146 nan 8.270 nan 0.000 0.401 133 F N 1.247 121.242 119.950 0.074 0.000 2.421 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.337 133 F C 0.421 176.229 175.800 0.013 0.000 1.105 133 F CA -0.526 57.476 58.000 0.004 0.000 1.049 133 F CB 2.072 41.041 39.000 -0.053 0.000 1.139 133 F HN 0.649 nan 8.300 nan 0.000 0.479 134 S N 1.675 117.463 115.700 0.147 0.000 2.672 134 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 134 S C 1.118 175.766 174.600 0.081 0.000 1.207 134 S CA -0.995 57.264 58.200 0.097 0.000 1.002 134 S CB 1.563 64.803 63.200 0.066 0.000 0.998 134 S HN 0.816 nan 8.310 nan 0.000 0.542 135 K N 0.149 120.581 120.400 0.053 0.000 2.074 135 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 135 K C -0.079 176.532 176.600 0.018 0.000 1.048 135 K CA 2.036 58.342 56.287 0.031 0.000 0.926 135 K CB -0.335 32.178 32.500 0.021 0.000 0.713 135 K HN 0.595 nan 8.250 nan 0.000 0.444 136 D N 1.294 121.705 120.400 0.019 0.000 2.485 136 D HA 0.059 4.699 4.640 -0.000 0.000 0.256 136 D C -1.260 175.045 176.300 0.009 0.000 1.141 136 D CA -0.470 53.532 54.000 0.004 0.000 0.942 136 D CB 1.010 41.811 40.800 0.001 0.000 1.003 136 D HN 0.137 nan 8.370 nan 0.000 0.507 137 Q N 2.835 122.638 119.800 0.004 0.000 2.678 137 Q HA 0.167 4.507 4.340 -0.000 0.000 0.222 137 Q C 0.796 176.776 176.000 -0.035 0.000 1.281 137 Q CA -0.006 55.799 55.803 0.004 0.000 0.994 137 Q CB 0.465 29.211 28.738 0.014 0.000 1.452 137 Q HN 0.306 nan 8.270 nan 0.000 0.570 138 K N 1.106 121.493 120.400 -0.021 0.000 2.209 138 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 138 K C 0.403 176.953 176.600 -0.084 0.000 1.048 138 K CA 1.378 57.630 56.287 -0.058 0.000 0.940 138 K CB 0.284 32.781 32.500 -0.005 0.000 0.729 138 K HN 0.619 nan 8.250 nan 0.000 0.451 139 D N 0.122 120.523 120.400 0.002 0.000 2.319 139 D HA 0.007 4.647 4.640 -0.000 0.000 0.230 139 D C 0.160 176.405 176.300 -0.092 0.000 1.094 139 D CA 0.223 54.228 54.000 0.008 0.000 0.856 139 D CB -0.073 40.799 40.800 0.120 0.000 0.915 139 D HN 0.041 nan 8.370 nan 0.000 0.517 140 L N 0.134 121.275 121.223 -0.137 0.000 2.370 140 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 140 L C -0.476 176.269 176.870 -0.210 0.000 1.002 140 L CA -1.095 53.679 54.840 -0.110 0.000 0.818 140 L CB 2.622 44.649 42.059 -0.054 0.000 1.325 140 L HN -0.154 nan 8.230 nan 0.000 0.418 141 I N 4.086 124.571 120.570 -0.142 0.000 2.371 141 I HA 0.293 4.463 4.170 -0.000 0.000 0.282 141 I C -0.469 175.600 176.117 -0.079 0.000 1.031 141 I CA -0.329 60.877 61.300 -0.157 0.000 1.180 141 I CB 1.055 38.988 38.000 -0.111 0.000 1.336 141 I HN 0.310 nan 8.210 nan 0.000 0.467 142 L N 6.996 128.162 121.223 -0.096 0.000 2.305 142 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 142 L C -0.120 176.709 176.870 -0.069 0.000 1.085 142 L CA -0.321 54.472 54.840 -0.078 0.000 0.813 142 L CB 0.786 42.792 42.059 -0.087 0.000 1.157 142 L HN 0.557 nan 8.230 nan 0.000 0.436 143 Q N 1.620 121.383 119.800 -0.061 0.000 2.394 143 Q HA 0.621 4.960 4.340 -0.000 0.000 0.273 143 Q C 0.340 176.298 176.000 -0.069 0.000 1.089 143 Q CA -0.296 55.471 55.803 -0.061 0.000 0.812 143 Q CB 2.587 31.292 28.738 -0.054 0.000 1.353 143 Q HN 0.819 nan 8.270 nan 0.000 0.438 144 G N 1.968 110.728 108.800 -0.065 0.000 2.550 144 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.277 144 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.277 144 G C -0.145 174.719 174.900 -0.060 0.000 1.190 144 G CA 0.226 45.287 45.100 -0.064 0.000 0.971 144 G HN 0.756 nan 8.290 nan 0.000 0.559 145 D N 1.928 122.292 120.400 -0.059 0.000 2.336 145 D HA 0.391 5.031 4.640 -0.000 0.000 0.229 145 D C 1.428 177.691 176.300 -0.062 0.000 1.061 145 D CA 0.902 54.870 54.000 -0.054 0.000 0.875 145 D CB -0.240 40.533 40.800 -0.045 0.000 0.904 145 D HN 0.876 nan 8.370 nan 0.000 0.525 146 A N 1.231 124.006 122.820 -0.075 0.000 2.520 146 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 146 A C 0.806 178.335 177.584 -0.091 0.000 1.072 146 A CA 0.144 52.125 52.037 -0.092 0.000 0.761 146 A CB 0.089 19.027 19.000 -0.104 0.000 1.004 146 A HN 0.175 nan 8.150 nan 0.000 0.499 147 T N -0.592 113.901 114.554 -0.102 0.000 2.883 147 T HA 0.784 5.133 4.350 -0.000 0.000 0.301 147 T C -0.061 174.568 174.700 -0.120 0.000 1.158 147 T CA -0.004 62.041 62.100 -0.091 0.000 1.007 147 T CB 1.522 70.353 68.868 -0.062 0.000 1.186 147 T HN 1.299 nan 8.240 nan 0.000 0.499 148 T N -2.451 112.048 114.554 -0.091 0.000 2.678 148 T HA 0.787 5.137 4.350 -0.000 0.000 0.260 148 T C 1.342 176.035 174.700 -0.011 0.000 0.932 148 T CA 0.184 62.235 62.100 -0.081 0.000 1.043 148 T CB 0.906 69.759 68.868 -0.024 0.000 1.413 148 T HN 2.152 nan 8.240 nan 0.000 0.568 149 G N 0.219 109.047 108.800 0.047 0.000 2.417 149 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 149 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 149 G C 0.590 175.517 174.900 0.045 0.000 1.103 149 G CA 0.386 45.514 45.100 0.047 0.000 0.647 149 G HN 1.180 nan 8.290 nan 0.000 0.512 150 T N 2.794 117.364 114.554 0.027 0.000 4.622 150 T HA 0.410 4.760 4.350 -0.000 0.000 0.223 150 T C 0.121 174.849 174.700 0.046 0.000 0.939 150 T CA 0.753 62.868 62.100 0.026 0.000 1.070 150 T CB -0.782 68.090 68.868 0.007 0.000 1.391 150 T HN 0.624 nan 8.240 nan 0.000 1.063 151 D N 1.723 122.155 120.400 0.055 0.000 3.218 151 D HA -0.089 4.551 4.640 -0.000 0.000 0.213 151 D C 1.285 177.639 176.300 0.091 0.000 1.192 151 D CA 1.335 55.374 54.000 0.065 0.000 0.940 151 D CB -1.112 39.718 40.800 0.049 0.000 0.841 151 D HN 0.713 nan 8.370 nan 0.000 0.391 152 G N 1.048 109.921 108.800 0.121 0.000 2.454 152 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.225 152 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.225 152 G C 0.439 175.508 174.900 0.282 0.000 1.138 152 G CA 0.116 45.323 45.100 0.179 0.000 0.667 152 G HN 0.568 nan 8.290 nan 0.000 0.512 153 N N 0.374 119.182 118.700 0.179 0.000 2.434 153 N HA 0.559 5.299 4.740 -0.000 0.000 0.266 153 N C -0.612 174.850 175.510 -0.081 0.000 1.223 153 N CA -0.229 52.898 53.050 0.128 0.000 0.972 153 N CB 1.814 40.345 38.487 0.072 0.000 1.207 153 N HN 0.457 nan 8.380 nan 0.000 0.525 154 L N 1.081 122.100 121.223 -0.340 0.000 2.295 154 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 154 L C -0.548 176.163 176.870 -0.266 0.000 1.018 154 L CA -0.337 54.180 54.840 -0.537 0.000 0.841 154 L CB 0.579 41.969 42.059 -1.116 0.000 1.218 154 L HN 0.272 nan 8.230 nan 0.000 0.424 155 E N 6.021 126.118 120.200 -0.172 0.000 2.044 155 E HA 0.142 4.491 4.350 -0.000 0.000 0.282 155 E C 0.904 177.436 176.600 -0.113 0.000 1.031 155 E CA -0.072 56.267 56.400 -0.102 0.000 0.824 155 E CB 1.378 31.042 29.700 -0.061 0.000 1.076 155 E HN 0.771 nan 8.360 nan 0.000 0.395 156 L N 1.580 122.737 121.223 -0.110 0.000 2.056 156 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 156 L C 1.436 178.259 176.870 -0.078 0.000 1.078 156 L CA 1.241 56.015 54.840 -0.110 0.000 0.749 156 L CB -0.288 41.703 42.059 -0.113 0.000 0.901 156 L HN 0.413 nan 8.230 nan 0.000 0.433 157 T N -3.120 111.403 114.554 -0.052 0.000 2.940 157 T HA 0.391 4.741 4.350 -0.000 0.000 0.288 157 T C 0.157 174.841 174.700 -0.027 0.000 1.045 157 T CA -1.049 61.029 62.100 -0.036 0.000 1.018 157 T CB 1.649 70.506 68.868 -0.019 0.000 1.151 157 T HN -0.103 nan 8.240 nan 0.000 0.529 158 R N 0.799 121.286 120.500 -0.022 0.000 2.502 158 R HA 0.367 4.707 4.340 -0.000 0.000 0.292 158 R C -0.828 175.469 176.300 -0.006 0.000 0.998 158 R CA -0.012 56.078 56.100 -0.016 0.000 1.056 158 R CB 0.097 30.388 30.300 -0.014 0.000 0.939 158 R HN 0.546 nan 8.270 nan 0.000 0.411 159 V N 2.556 122.466 119.914 -0.006 0.000 2.638 159 V HA 0.155 4.275 4.120 -0.000 0.000 0.306 159 V C 0.506 176.601 176.094 0.001 0.000 1.052 159 V CA -0.881 61.421 62.300 0.002 0.000 0.885 159 V CB 1.994 33.819 31.823 0.004 0.000 0.999 159 V HN 0.953 nan 8.190 nan 0.000 0.424 160 S N 3.226 118.928 115.700 0.004 0.000 2.606 160 S HA 0.130 4.600 4.470 -0.000 0.000 0.257 160 S C 1.417 176.019 174.600 0.004 0.000 1.327 160 S CA 0.503 58.705 58.200 0.003 0.000 0.984 160 S CB 0.931 64.134 63.200 0.005 0.000 0.941 160 S HN 0.641 nan 8.310 nan 0.000 0.576 161 S N 1.946 117.648 115.700 0.003 0.000 2.353 161 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 161 S C 1.886 176.490 174.600 0.006 0.000 1.035 161 S CA 1.914 60.116 58.200 0.004 0.000 1.025 161 S CB -1.137 62.065 63.200 0.003 0.000 0.902 161 S HN 0.969 nan 8.310 nan 0.000 0.440 162 N N 0.669 119.373 118.700 0.007 0.000 2.519 162 N HA 0.067 4.807 4.740 -0.000 0.000 0.186 162 N C 0.998 176.514 175.510 0.011 0.000 1.062 162 N CA 1.333 54.388 53.050 0.008 0.000 0.910 162 N CB -0.557 37.935 38.487 0.008 0.000 0.958 162 N HN 0.462 nan 8.380 nan 0.000 0.445 163 G N -1.545 107.261 108.800 0.011 0.000 2.148 163 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 163 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 163 G C -0.229 174.681 174.900 0.017 0.000 0.993 163 G CA 0.100 45.208 45.100 0.014 0.000 0.661 163 G HN 0.694 nan 8.290 nan 0.000 0.518 164 S N 1.229 116.939 115.700 0.016 0.000 2.585 164 S HA 0.754 5.224 4.470 -0.000 0.000 0.277 164 S C -2.092 172.522 174.600 0.022 0.000 1.241 164 S CA -1.486 56.726 58.200 0.021 0.000 1.041 164 S CB 2.580 65.792 63.200 0.020 0.000 0.987 164 S HN 0.325 nan 8.310 nan 0.000 0.512 165 P HA 0.159 nan 4.420 nan 0.000 0.275 165 P C -0.982 176.336 177.300 0.029 0.000 1.227 165 P CA -0.305 62.813 63.100 0.032 0.000 0.781 165 P CB 0.557 32.284 31.700 0.046 0.000 0.906 166 Q N 1.135 120.947 119.800 0.021 0.000 2.226 166 Q HA 0.514 4.854 4.340 -0.000 0.000 0.256 166 Q C 0.728 176.739 176.000 0.018 0.000 0.962 166 Q CA -0.593 55.219 55.803 0.015 0.000 0.887 166 Q CB 1.583 30.323 28.738 0.004 0.000 1.282 166 Q HN 0.541 nan 8.270 nan 0.000 0.449 167 G N -0.116 108.691 108.800 0.011 0.000 2.580 167 G HA2 0.273 4.233 3.960 -0.000 0.000 0.278 167 G HA3 0.273 4.233 3.960 -0.000 0.000 0.278 167 G C -0.417 174.481 174.900 -0.003 0.000 1.212 167 G CA -0.499 44.606 45.100 0.009 0.000 0.939 167 G HN 0.595 nan 8.290 nan 0.000 0.513 168 S N -1.321 114.375 115.700 -0.006 0.000 3.255 168 S HA -0.121 4.349 4.470 -0.000 0.000 0.358 168 S C 0.221 174.811 174.600 -0.017 0.000 0.915 168 S CA 1.020 59.211 58.200 -0.015 0.000 1.335 168 S CB -1.179 62.007 63.200 -0.024 0.000 0.938 168 S HN 1.084 nan 8.310 nan 0.000 0.550 169 S N 0.758 116.450 115.700 -0.014 0.000 2.541 169 S HA 0.797 5.267 4.470 -0.000 0.000 0.280 169 S C -0.710 173.870 174.600 -0.033 0.000 1.112 169 S CA -0.540 57.646 58.200 -0.023 0.000 0.925 169 S CB 1.606 64.797 63.200 -0.016 0.000 1.067 169 S HN 0.444 nan 8.310 nan 0.000 0.479 170 V N 2.479 122.364 119.914 -0.047 0.000 2.733 170 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 170 V C 0.341 176.389 176.094 -0.077 0.000 1.084 170 V CA -0.332 61.927 62.300 -0.067 0.000 0.905 170 V CB 1.591 33.367 31.823 -0.078 0.000 1.010 170 V HN 1.074 nan 8.190 nan 0.000 0.424 171 G N 3.446 112.191 108.800 -0.091 0.000 2.718 171 G HA2 0.822 4.782 3.960 -0.000 0.000 0.295 171 G HA3 0.822 4.782 3.960 -0.000 0.000 0.295 171 G C -1.537 173.297 174.900 -0.110 0.000 1.421 171 G CA -0.805 44.238 45.100 -0.095 0.000 0.902 171 G HN 0.589 nan 8.290 nan 0.000 0.501 172 R N -0.801 119.643 120.500 -0.094 0.000 2.799 172 R HA 0.792 5.132 4.340 -0.000 0.000 0.270 172 R C -1.095 175.181 176.300 -0.040 0.000 1.010 172 R CA -0.820 55.245 56.100 -0.058 0.000 0.916 172 R CB 2.665 32.943 30.300 -0.037 0.000 1.228 172 R HN 0.845 nan 8.270 nan 0.000 0.469 173 A N 2.280 125.092 122.820 -0.015 0.000 2.499 173 A HA 0.547 4.867 4.320 -0.000 0.000 0.280 173 A C -1.489 176.143 177.584 0.080 0.000 1.135 173 A CA -0.530 51.500 52.037 -0.013 0.000 0.744 173 A CB 0.522 19.465 19.000 -0.095 0.000 1.213 173 A HN 0.368 nan 8.150 nan 0.000 0.434 174 L N 1.918 123.210 121.223 0.116 0.000 2.325 174 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 174 L C -0.070 176.930 176.870 0.217 0.000 1.023 174 L CA -0.473 54.460 54.840 0.155 0.000 0.811 174 L CB 1.136 43.250 42.059 0.091 0.000 1.249 174 L HN 0.661 nan 8.230 nan 0.000 0.431 175 F N 1.489 121.488 119.950 0.081 0.000 2.484 175 F HA 0.044 4.571 4.527 -0.000 0.000 0.360 175 F C 1.070 176.912 175.800 0.070 0.000 1.101 175 F CA 0.203 58.165 58.000 -0.062 0.000 1.251 175 F CB 0.442 39.254 39.000 -0.315 0.000 1.132 175 F HN 0.430 nan 8.300 nan 0.000 0.570 176 Y N 4.715 124.573 120.300 -0.737 0.000 2.053 176 Y HA -0.067 4.483 4.550 -0.000 0.000 0.277 176 Y C 1.265 176.924 175.900 -0.401 0.000 1.159 176 Y CA 1.180 58.970 58.100 -0.516 0.000 1.125 176 Y CB -0.990 37.166 38.460 -0.506 0.000 0.969 176 Y HN 0.544 nan 8.280 nan 0.000 0.492 177 A N 1.660 124.179 122.820 -0.502 0.000 2.440 177 A HA 0.334 4.654 4.320 -0.000 0.000 0.251 177 A C -2.292 175.360 177.584 0.113 0.000 1.089 177 A CA -1.073 50.859 52.037 -0.175 0.000 0.779 177 A CB -0.581 18.398 19.000 -0.034 0.000 1.022 177 A HN 0.181 nan 8.150 nan 0.000 0.492 178 P HA 0.351 nan 4.420 nan 0.000 0.272 178 P C -0.806 176.743 177.300 0.416 0.000 1.230 178 P CA -0.235 63.017 63.100 0.254 0.000 0.788 178 P CB 0.746 32.567 31.700 0.202 0.000 0.949 179 V N 1.157 121.296 119.914 0.375 0.000 2.604 179 V HA 0.203 4.323 4.120 -0.000 0.000 0.305 179 V C -0.105 175.998 176.094 0.014 0.000 1.043 179 V CA -0.482 61.976 62.300 0.263 0.000 0.888 179 V CB 1.410 33.365 31.823 0.221 0.000 0.995 179 V HN 0.566 nan 8.190 nan 0.000 0.429 180 H N 3.648 122.457 119.070 -0.435 0.000 2.914 180 H HA 0.252 4.808 4.556 -0.000 0.000 0.264 180 H C 0.760 175.854 175.328 -0.391 0.000 1.433 180 H CA -0.498 54.988 56.048 -0.936 0.000 1.342 180 H CB 0.907 30.026 29.762 -1.072 0.000 1.582 180 H HN 0.626 nan 8.280 nan 0.000 0.525 181 I N 5.382 125.850 120.570 -0.169 0.000 2.617 181 I HA -0.068 4.102 4.170 -0.000 0.000 0.256 181 I C 0.094 176.301 176.117 0.150 0.000 1.167 181 I CA 0.621 61.950 61.300 0.049 0.000 1.469 181 I CB 0.125 38.208 38.000 0.139 0.000 1.098 181 I HN 0.541 nan 8.210 nan 0.000 0.436 182 W N -0.106 121.117 121.300 -0.128 0.000 3.248 182 W HA 0.600 5.259 4.660 -0.000 0.000 0.311 182 W C -1.228 175.149 176.519 -0.238 0.000 1.258 182 W CA -0.858 56.420 57.345 -0.112 0.000 1.191 182 W CB 0.621 30.091 29.460 0.017 0.000 1.389 182 W HN -0.106 nan 8.180 nan 0.000 0.561 183 E N 1.029 121.306 120.200 0.128 0.000 2.321 183 E HA 0.255 4.605 4.350 -0.000 0.000 0.281 183 E C 0.706 177.455 176.600 0.248 0.000 0.910 183 E CA -0.078 56.312 56.400 -0.016 0.000 0.770 183 E CB 2.312 31.836 29.700 -0.293 0.000 1.225 183 E HN 0.447 nan 8.360 nan 0.000 0.417 184 S N 2.411 118.305 115.700 0.324 0.000 2.393 184 S HA -0.311 4.159 4.470 -0.000 0.000 0.235 184 S C 1.825 176.508 174.600 0.138 0.000 1.061 184 S CA 1.954 60.307 58.200 0.256 0.000 1.129 184 S CB -0.663 62.670 63.200 0.223 0.000 1.011 184 S HN 0.523 nan 8.310 nan 0.000 0.436 185 S N 2.058 117.816 115.700 0.098 0.000 2.603 185 S HA 0.374 4.844 4.470 -0.000 0.000 0.229 185 S C 0.643 175.271 174.600 0.047 0.000 0.972 185 S CA 0.113 58.352 58.200 0.064 0.000 0.935 185 S CB -1.015 62.218 63.200 0.055 0.000 0.769 185 S HN 0.778 nan 8.310 nan 0.000 0.536 186 A N 0.889 123.740 122.820 0.052 0.000 2.491 186 A HA 0.442 4.761 4.320 -0.000 0.000 0.261 186 A C 1.306 178.906 177.584 0.028 0.000 1.101 186 A CA -0.309 51.747 52.037 0.032 0.000 0.772 186 A CB 0.328 19.351 19.000 0.038 0.000 1.043 186 A HN 0.335 nan 8.150 nan 0.000 0.501 187 V N 3.080 123.002 119.914 0.013 0.000 2.323 187 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 187 V C 0.578 176.665 176.094 -0.010 0.000 1.041 187 V CA 1.670 63.971 62.300 0.001 0.000 1.025 187 V CB -0.360 31.460 31.823 -0.005 0.000 0.656 187 V HN 0.654 nan 8.190 nan 0.000 0.451 188 V N -0.665 119.242 119.914 -0.011 0.000 2.711 188 V HA 0.825 4.945 4.120 -0.000 0.000 0.304 188 V C -0.637 175.452 176.094 -0.009 0.000 1.097 188 V CA -0.438 61.846 62.300 -0.025 0.000 0.906 188 V CB 1.398 33.193 31.823 -0.048 0.000 1.015 188 V HN 0.231 nan 8.190 nan 0.000 0.427 189 A N 3.385 126.209 122.820 0.006 0.000 2.343 189 A HA 1.011 5.330 4.320 -0.000 0.000 0.308 189 A C -0.170 177.445 177.584 0.051 0.000 1.092 189 A CA -0.125 51.945 52.037 0.055 0.000 0.751 189 A CB 1.757 20.835 19.000 0.129 0.000 1.203 189 A HN 1.424 nan 8.150 nan 0.000 0.452 190 S N 0.715 116.453 115.700 0.062 0.000 2.638 190 S HA 0.939 5.408 4.470 -0.000 0.000 0.274 190 S C -0.821 173.846 174.600 0.111 0.000 1.157 190 S CA -0.615 57.588 58.200 0.005 0.000 0.826 190 S CB 1.518 64.651 63.200 -0.112 0.000 1.139 190 S HN 1.933 nan 8.310 nan 0.000 0.474 191 F N -1.335 118.624 119.950 0.014 0.000 2.703 191 F HA 0.840 5.367 4.527 -0.000 0.000 0.308 191 F C -1.552 174.183 175.800 -0.109 0.000 1.126 191 F CA -0.801 57.118 58.000 -0.135 0.000 0.959 191 F CB 1.040 40.005 39.000 -0.058 0.000 1.297 191 F HN 0.951 nan 8.300 nan 0.000 0.441 192 E N 2.270 122.446 120.200 -0.041 0.000 2.321 192 E HA 0.812 5.162 4.350 -0.000 0.000 0.278 192 E C -2.050 174.557 176.600 0.013 0.000 0.902 192 E CA -1.296 55.103 56.400 -0.002 0.000 0.758 192 E CB 2.199 31.860 29.700 -0.066 0.000 1.213 192 E HN 1.188 nan 8.360 nan 0.000 0.426 193 A N 2.456 125.353 122.820 0.129 0.000 2.365 193 A HA 0.770 5.089 4.320 -0.000 0.000 0.318 193 A C -0.743 176.927 177.584 0.143 0.000 1.091 193 A CA -0.620 51.505 52.037 0.146 0.000 0.763 193 A CB 1.955 20.860 19.000 -0.158 0.000 1.248 193 A HN 0.568 nan 8.150 nan 0.000 0.442 194 T N 1.949 116.657 114.554 0.257 0.000 2.916 194 T HA 0.716 5.066 4.350 -0.000 0.000 0.298 194 T C -0.999 173.960 174.700 0.432 0.000 1.031 194 T CA -0.196 61.991 62.100 0.146 0.000 0.993 194 T CB 0.833 69.742 68.868 0.069 0.000 1.045 194 T HN 1.042 nan 8.240 nan 0.000 0.454 195 F N -0.812 119.223 119.950 0.141 0.000 2.641 195 F HA 0.749 5.276 4.527 -0.000 0.000 0.308 195 F C -0.493 175.419 175.800 0.187 0.000 1.105 195 F CA -1.180 56.969 58.000 0.249 0.000 0.964 195 F CB 0.960 40.104 39.000 0.240 0.000 1.294 195 F HN 0.530 nan 8.300 nan 0.000 0.442 196 T N 0.985 115.727 114.554 0.314 0.000 2.797 196 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 196 T C -0.848 174.018 174.700 0.277 0.000 0.991 196 T CA -0.501 61.661 62.100 0.103 0.000 0.979 196 T CB 1.145 70.033 68.868 0.033 0.000 0.943 196 T HN 0.813 nan 8.240 nan 0.000 0.444 197 F N 1.597 121.655 119.950 0.180 0.000 2.618 197 F HA 0.892 5.418 4.527 -0.000 0.000 0.332 197 F C -1.208 174.667 175.800 0.124 0.000 1.061 197 F CA -2.083 56.041 58.000 0.207 0.000 0.974 197 F CB 1.366 40.543 39.000 0.295 0.000 1.310 197 F HN 0.549 nan 8.300 nan 0.000 0.491 198 L N 3.128 124.545 121.223 0.324 0.000 2.529 198 L HA 0.510 4.850 4.340 -0.000 0.000 0.258 198 L C -1.645 175.373 176.870 0.248 0.000 1.032 198 L CA -0.641 54.305 54.840 0.176 0.000 0.899 198 L CB 0.837 42.940 42.059 0.073 0.000 1.174 198 L HN 0.691 nan 8.230 nan 0.000 0.458 199 I N 4.222 124.998 120.570 0.344 0.000 2.291 199 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 199 I C 0.113 176.322 176.117 0.152 0.000 1.064 199 I CA -0.231 61.223 61.300 0.257 0.000 1.269 199 I CB 0.765 38.955 38.000 0.317 0.000 1.418 199 I HN 0.560 nan 8.210 nan 0.000 0.485 200 K N 4.865 125.328 120.400 0.104 0.000 2.244 200 K HA 0.474 4.793 4.320 -0.000 0.000 0.260 200 K C -0.774 175.861 176.600 0.058 0.000 0.951 200 K CA -0.400 55.927 56.287 0.066 0.000 0.826 200 K CB 1.658 34.189 32.500 0.051 0.000 1.108 200 K HN 0.470 nan 8.250 nan 0.000 0.433 201 S N 5.326 121.052 115.700 0.043 0.000 2.652 201 S HA 0.329 4.799 4.470 -0.000 0.000 0.252 201 S C -2.159 172.462 174.600 0.034 0.000 1.219 201 S CA -1.592 56.634 58.200 0.043 0.000 1.151 201 S CB 1.220 64.441 63.200 0.035 0.000 1.080 201 S HN 0.521 nan 8.310 nan 0.000 0.481 202 P HA -0.139 nan 4.420 nan 0.000 0.215 202 P C -0.157 177.161 177.300 0.030 0.000 1.163 202 P CA 1.302 64.420 63.100 0.030 0.000 0.894 202 P CB -0.032 31.687 31.700 0.032 0.000 0.791 203 D N -0.923 119.503 120.400 0.043 0.000 2.411 203 D HA 0.037 4.676 4.640 -0.000 0.000 0.225 203 D C -0.386 175.942 176.300 0.048 0.000 1.156 203 D CA -0.273 53.754 54.000 0.045 0.000 0.874 203 D CB 0.407 41.245 40.800 0.063 0.000 1.034 203 D HN -0.163 nan 8.370 nan 0.000 0.502 204 S N 2.319 118.033 115.700 0.023 0.000 3.527 204 S HA -0.146 4.324 4.470 -0.000 0.000 0.190 204 S C -0.192 174.401 174.600 -0.011 0.000 0.886 204 S CA 0.293 58.490 58.200 -0.003 0.000 1.270 204 S CB -1.115 62.074 63.200 -0.018 0.000 1.507 204 S HN 0.466 nan 8.310 nan 0.000 0.517 205 H N 1.091 120.077 119.070 -0.140 0.000 2.733 205 H HA 0.243 4.799 4.556 -0.000 0.000 0.230 205 H C -3.154 172.049 175.328 -0.208 0.000 1.402 205 H CA -1.426 54.455 56.048 -0.278 0.000 1.464 205 H CB 0.851 30.375 29.762 -0.397 0.000 1.877 205 H HN 0.254 nan 8.280 nan 0.000 0.593 206 P HA 0.427 nan 4.420 nan 0.000 0.272 206 P C -1.134 176.179 177.300 0.021 0.000 1.240 206 P CA -0.074 63.011 63.100 -0.026 0.000 0.791 206 P CB 1.100 32.775 31.700 -0.042 0.000 0.978 207 A N 0.772 123.677 122.820 0.142 0.000 2.449 207 A HA 0.332 4.652 4.320 -0.000 0.000 0.304 207 A C -0.844 176.851 177.584 0.186 0.000 1.004 207 A CA -0.320 51.862 52.037 0.243 0.000 0.871 207 A CB -0.208 19.083 19.000 0.486 0.000 1.092 207 A HN 0.459 nan 8.150 nan 0.000 0.364 208 D N 0.187 120.672 120.400 0.142 0.000 2.449 208 D HA 0.465 5.105 4.640 -0.000 0.000 0.255 208 D C 0.593 176.959 176.300 0.110 0.000 1.121 208 D CA 1.220 55.311 54.000 0.152 0.000 0.830 208 D CB 1.256 42.122 40.800 0.110 0.000 1.280 208 D HN 1.671 nan 8.370 nan 0.000 0.522 209 G N 0.171 109.022 108.800 0.084 0.000 2.359 209 G HA2 0.199 4.159 3.960 -0.000 0.000 0.314 209 G HA3 0.199 4.159 3.960 -0.000 0.000 0.314 209 G C -1.760 173.149 174.900 0.014 0.000 1.364 209 G CA -0.976 44.163 45.100 0.064 0.000 0.978 209 G HN 0.019 nan 8.290 nan 0.000 0.615 210 I N 0.229 120.785 120.570 -0.022 0.000 2.689 210 I HA 0.778 4.948 4.170 -0.000 0.000 0.299 210 I C 0.338 176.421 176.117 -0.056 0.000 1.059 210 I CA -0.985 60.278 61.300 -0.062 0.000 1.055 210 I CB 2.184 40.135 38.000 -0.082 0.000 1.243 210 I HN 1.132 nan 8.210 nan 0.000 0.425 211 A N 4.130 126.913 122.820 -0.061 0.000 2.515 211 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 211 A C -1.695 175.909 177.584 0.034 0.000 1.059 211 A CA -0.403 51.645 52.037 0.019 0.000 0.698 211 A CB 1.557 20.573 19.000 0.026 0.000 1.289 211 A HN 0.559 nan 8.150 nan 0.000 0.404 212 F N 3.179 123.127 119.950 -0.003 0.000 2.404 212 F HA 0.740 5.267 4.527 -0.000 0.000 0.354 212 F C -0.883 174.993 175.800 0.127 0.000 1.122 212 F CA -1.342 56.631 58.000 -0.046 0.000 1.080 212 F CB 0.694 39.743 39.000 0.080 0.000 1.131 212 F HN 0.570 nan 8.300 nan 0.000 0.471 213 F N 5.451 124.916 119.950 -0.809 0.000 2.620 213 F HA 0.849 5.376 4.527 -0.000 0.000 0.320 213 F C -1.796 173.611 175.800 -0.654 0.000 1.069 213 F CA -2.002 55.655 58.000 -0.571 0.000 0.953 213 F CB 1.108 39.904 39.000 -0.340 0.000 1.322 213 F HN 0.249 nan 8.300 nan 0.000 0.479 214 I N 2.178 122.553 120.570 -0.325 0.000 2.498 214 I HA 0.654 4.823 4.170 -0.000 0.000 0.290 214 I C -0.675 175.436 176.117 -0.010 0.000 1.032 214 I CA -0.522 60.606 61.300 -0.287 0.000 1.073 214 I CB 2.178 40.067 38.000 -0.184 0.000 1.251 214 I HN 0.942 nan 8.210 nan 0.000 0.426 215 S N 3.731 119.436 115.700 0.010 0.000 2.688 215 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 215 S C -1.125 173.525 174.600 0.084 0.000 1.175 215 S CA -1.142 57.117 58.200 0.098 0.000 0.818 215 S CB 1.431 64.740 63.200 0.183 0.000 1.157 215 S HN 0.649 nan 8.310 nan 0.000 0.482 216 N N 0.483 119.238 118.700 0.091 0.000 2.416 216 N HA 0.095 4.835 4.740 -0.000 0.000 0.246 216 N C 1.238 176.797 175.510 0.082 0.000 1.260 216 N CA -0.325 52.780 53.050 0.092 0.000 0.897 216 N CB 0.094 38.628 38.487 0.080 0.000 1.110 216 N HN 0.713 nan 8.380 nan 0.000 0.439 217 I N -0.240 120.380 120.570 0.084 0.000 2.300 217 I HA -0.296 3.874 4.170 -0.000 0.000 0.252 217 I C 1.188 177.337 176.117 0.053 0.000 1.119 217 I CA 1.637 62.979 61.300 0.070 0.000 1.384 217 I CB -0.436 37.595 38.000 0.053 0.000 1.062 217 I HN 0.636 nan 8.210 nan 0.000 0.426 218 D N 0.014 120.440 120.400 0.043 0.000 2.463 218 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 218 D C 0.619 176.935 176.300 0.026 0.000 1.174 218 D CA -0.103 53.915 54.000 0.030 0.000 0.829 218 D CB 0.067 40.877 40.800 0.017 0.000 0.993 218 D HN 0.063 nan 8.370 nan 0.000 0.497 219 S N 0.657 116.381 115.700 0.041 0.000 2.560 219 S HA 0.310 4.779 4.470 -0.000 0.000 0.284 219 S C 0.182 174.784 174.600 0.003 0.000 1.327 219 S CA -0.201 58.013 58.200 0.023 0.000 1.055 219 S CB 0.462 63.693 63.200 0.051 0.000 0.868 219 S HN 0.443 nan 8.310 nan 0.000 0.506 220 S N 4.063 119.740 115.700 -0.039 0.000 2.661 220 S HA 0.576 5.046 4.470 -0.000 0.000 0.285 220 S C -0.453 174.084 174.600 -0.106 0.000 1.138 220 S CA -1.071 57.095 58.200 -0.057 0.000 0.855 220 S CB 0.486 63.661 63.200 -0.041 0.000 1.136 220 S HN 0.708 nan 8.310 nan 0.000 0.484 221 I N 2.243 122.743 120.570 -0.116 0.000 2.668 221 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 221 I C -2.124 173.926 176.117 -0.112 0.000 1.168 221 I CA -1.174 60.039 61.300 -0.144 0.000 1.424 221 I CB -0.147 37.779 38.000 -0.124 0.000 1.377 221 I HN 0.459 nan 8.210 nan 0.000 0.560 222 P HA 0.132 nan 4.420 nan 0.000 0.274 222 P C -0.769 176.493 177.300 -0.064 0.000 1.231 222 P CA -0.404 62.647 63.100 -0.082 0.000 0.790 222 P CB 0.601 32.251 31.700 -0.083 0.000 0.951 223 S N 1.010 116.684 115.700 -0.044 0.000 2.549 223 S HA 0.347 4.817 4.470 -0.000 0.000 0.286 223 S C 1.416 175.996 174.600 -0.033 0.000 1.314 223 S CA 0.482 58.660 58.200 -0.037 0.000 1.062 223 S CB -0.260 62.924 63.200 -0.028 0.000 0.865 223 S HN 0.943 nan 8.310 nan 0.000 0.498 224 G N 1.979 110.758 108.800 -0.034 0.000 2.203 224 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 224 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 224 G C 0.546 175.428 174.900 -0.030 0.000 1.012 224 G CA 0.419 45.502 45.100 -0.029 0.000 0.749 224 G HN 1.189 nan 8.290 nan 0.000 0.512 225 S N -0.164 115.511 115.700 -0.041 0.000 2.840 225 S HA 0.377 4.847 4.470 -0.000 0.000 0.235 225 S C 1.197 175.768 174.600 -0.048 0.000 0.968 225 S CA 0.727 58.901 58.200 -0.044 0.000 1.026 225 S CB -0.228 62.925 63.200 -0.079 0.000 0.788 225 S HN 1.174 nan 8.310 nan 0.000 0.487 226 T N -1.386 113.145 114.554 -0.038 0.000 2.689 226 T HA 0.610 4.960 4.350 -0.000 0.000 0.308 226 T C 1.420 176.109 174.700 -0.019 0.000 1.021 226 T CA -0.165 61.915 62.100 -0.033 0.000 0.973 226 T CB -0.371 68.481 68.868 -0.028 0.000 1.113 226 T HN 0.962 nan 8.240 nan 0.000 0.522 227 G N 1.791 110.588 108.800 -0.005 0.000 2.652 227 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.318 227 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.318 227 G C 0.883 175.789 174.900 0.009 0.000 1.295 227 G CA 1.319 46.425 45.100 0.010 0.000 0.999 227 G HN 1.279 nan 8.290 nan 0.000 0.548 228 R N 0.426 120.920 120.500 -0.010 0.000 2.332 228 R HA 0.063 4.403 4.340 -0.000 0.000 0.239 228 R C 2.213 178.528 176.300 0.024 0.000 1.160 228 R CA 2.130 58.223 56.100 -0.012 0.000 1.020 228 R CB -0.459 29.807 30.300 -0.057 0.000 0.859 228 R HN 0.482 nan 8.270 nan 0.000 0.478 229 L N 0.732 121.973 121.223 0.030 0.000 2.592 229 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 229 L C 0.585 177.490 176.870 0.058 0.000 1.127 229 L CA -0.091 54.797 54.840 0.081 0.000 0.884 229 L CB -0.139 41.956 42.059 0.060 0.000 1.065 229 L HN 0.194 nan 8.230 nan 0.000 0.457 230 L N 0.474 121.701 121.223 0.007 0.000 4.269 230 L HA -0.297 4.043 4.340 -0.000 0.000 0.431 230 L C 1.104 177.883 176.870 -0.151 0.000 1.139 230 L CA 0.538 55.351 54.840 -0.046 0.000 0.982 230 L CB -2.502 39.549 42.059 -0.013 0.000 1.915 230 L HN 0.538 nan 8.230 nan 0.000 1.015 231 G N -0.788 107.919 108.800 -0.155 0.000 2.246 231 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 231 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 231 G C 0.515 175.170 174.900 -0.408 0.000 1.055 231 G CA 0.502 45.462 45.100 -0.234 0.000 0.851 231 G HN 0.465 nan 8.290 nan 0.000 0.500 232 L N -2.783 118.154 121.223 -0.477 0.000 2.806 232 L HA 0.461 4.801 4.340 -0.000 0.000 0.242 232 L C 0.479 176.750 176.870 -0.998 0.000 1.068 232 L CA 0.022 54.326 54.840 -0.893 0.000 0.923 232 L CB 0.317 41.629 42.059 -1.245 0.000 1.364 232 L HN 0.141 nan 8.230 nan 0.000 0.511 233 F N 0.210 120.089 119.950 -0.120 0.000 2.546 233 F HA 0.440 4.967 4.527 -0.000 0.000 0.320 233 F C -1.646 174.113 175.800 -0.069 0.000 1.076 233 F CA -2.054 55.898 58.000 -0.081 0.000 0.928 233 F CB 0.617 39.579 39.000 -0.063 0.000 1.189 233 F HN -0.315 nan 8.300 nan 0.000 0.465 234 P HA -0.028 nan 4.420 nan 0.000 0.218 234 P C -0.505 176.825 177.300 0.050 0.000 1.152 234 P CA 1.253 64.383 63.100 0.050 0.000 0.826 234 P CB 0.283 32.004 31.700 0.034 0.000 0.790 235 D N -0.994 119.445 120.400 0.066 0.000 2.801 235 D HA 0.504 5.144 4.640 -0.000 0.000 0.277 235 D C -0.395 175.909 176.300 0.007 0.000 1.125 235 D CA -1.017 52.998 54.000 0.025 0.000 1.102 235 D CB -0.048 40.756 40.800 0.007 0.000 1.400 235 D HN -0.082 nan 8.370 nan 0.000 0.601 236 A N -0.624 122.178 122.820 -0.031 0.000 2.676 236 A HA 0.308 4.628 4.320 -0.000 0.000 0.297 236 A C -0.275 177.256 177.584 -0.089 0.000 1.132 236 A CA -0.623 51.371 52.037 -0.071 0.000 0.972 236 A CB -1.264 17.701 19.000 -0.058 0.000 1.197 236 A HN 0.445 nan 8.150 nan 0.000 0.524 237 N N 0.000 118.651 118.700 -0.081 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667