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 3d4k_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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 D N 0.662 121.060 120.400 -0.003 0.000 2.377 2 D HA 0.505 5.145 4.640 -0.001 0.000 0.245 2 D C -0.183 176.131 176.300 0.023 0.000 1.196 2 D CA 0.603 54.599 54.000 -0.006 0.000 0.962 2 D CB 0.693 41.460 40.800 -0.056 0.000 1.127 2 D HN 0.393 nan 8.370 nan 0.000 0.471 3 T N 1.275 115.851 114.554 0.037 0.000 2.770 3 T HA 0.456 4.805 4.350 -0.001 0.000 0.283 3 T C -0.105 174.631 174.700 0.060 0.000 0.988 3 T CA -0.584 61.559 62.100 0.072 0.000 0.957 3 T CB 0.597 69.518 68.868 0.089 0.000 0.930 3 T HN 0.110 nan 8.240 nan 0.000 0.443 4 I N 3.445 124.061 120.570 0.077 0.000 2.545 4 I HA 0.559 4.728 4.170 -0.001 0.000 0.292 4 I C -0.543 175.661 176.117 0.146 0.000 1.040 4 I CA -0.983 60.343 61.300 0.044 0.000 1.068 4 I CB 2.085 39.946 38.000 -0.232 0.000 1.251 4 I HN 0.304 nan 8.210 nan 0.000 0.424 5 V N 4.518 124.509 119.914 0.130 0.000 2.577 5 V HA 0.884 5.004 4.120 -0.001 0.000 0.303 5 V C -0.146 176.044 176.094 0.159 0.000 1.042 5 V CA -0.363 62.034 62.300 0.161 0.000 0.872 5 V CB 1.808 33.716 31.823 0.142 0.000 0.998 5 V HN 0.968 nan 8.190 nan 0.000 0.423 6 A N 4.143 127.082 122.820 0.198 0.000 2.602 6 A HA 0.927 5.247 4.320 -0.001 0.000 0.290 6 A C -1.665 176.059 177.584 0.233 0.000 1.114 6 A CA -0.593 51.566 52.037 0.203 0.000 0.683 6 A CB 2.190 21.282 19.000 0.153 0.000 1.281 6 A HN 0.625 nan 8.150 nan 0.000 0.416 7 V N 1.920 121.998 119.914 0.274 0.000 2.378 7 V HA 0.446 4.565 4.120 -0.001 0.000 0.288 7 V C -0.307 175.888 176.094 0.169 0.000 1.016 7 V CA -0.324 62.116 62.300 0.233 0.000 0.840 7 V CB 1.250 33.252 31.823 0.298 0.000 0.994 7 V HN 0.981 nan 8.190 nan 0.000 0.431 8 E N 5.288 125.542 120.200 0.091 0.000 2.191 8 E HA 0.679 5.029 4.350 -0.001 0.000 0.274 8 E C -1.403 175.142 176.600 -0.092 0.000 0.948 8 E CA -0.969 55.448 56.400 0.028 0.000 0.802 8 E CB 2.055 31.785 29.700 0.051 0.000 1.137 8 E HN 0.365 nan 8.360 nan 0.000 0.397 9 L N 3.069 124.198 121.223 -0.156 0.000 2.426 9 L HA 0.225 4.565 4.340 -0.001 0.000 0.255 9 L C -0.652 176.198 176.870 -0.033 0.000 1.080 9 L CA -0.319 54.298 54.840 -0.372 0.000 0.960 9 L CB 0.762 42.443 42.059 -0.630 0.000 1.326 9 L HN 0.621 nan 8.230 nan 0.000 0.441 10 D N 0.683 121.047 120.400 -0.060 0.000 2.336 10 D HA 0.083 4.723 4.640 -0.001 0.000 0.249 10 D C 1.283 177.673 176.300 0.151 0.000 1.213 10 D CA 0.148 54.115 54.000 -0.055 0.000 0.870 10 D CB 1.306 41.827 40.800 -0.465 0.000 1.076 10 D HN 0.574 nan 8.370 nan 0.000 0.483 11 T N 1.166 115.872 114.554 0.253 0.000 3.067 11 T HA -0.007 4.343 4.350 -0.001 0.000 0.257 11 T C 0.665 175.505 174.700 0.234 0.000 1.105 11 T CA 0.201 62.438 62.100 0.229 0.000 1.104 11 T CB -0.080 68.914 68.868 0.210 0.000 0.925 11 T HN 0.361 nan 8.240 nan 0.000 0.498 12 Y N 2.426 122.798 120.300 0.120 0.000 2.326 12 Y HA 0.506 5.056 4.550 -0.001 0.000 0.331 12 Y C -3.045 172.935 175.900 0.134 0.000 0.962 12 Y CA -3.042 55.129 58.100 0.120 0.000 1.167 12 Y CB 1.925 40.461 38.460 0.127 0.000 1.148 12 Y HN -0.058 nan 8.280 nan 0.000 0.463 13 P HA 0.146 nan 4.420 nan 0.000 0.270 13 P C -1.407 175.710 177.300 -0.305 0.000 1.242 13 P CA 0.222 63.157 63.100 -0.275 0.000 0.768 13 P CB 0.308 31.831 31.700 -0.295 0.000 0.820 14 N N 1.185 119.861 118.700 -0.041 0.000 3.044 14 N HA 0.074 4.814 4.740 -0.001 0.000 0.254 14 N C 1.149 176.641 175.510 -0.030 0.000 1.253 14 N CA -0.253 52.818 53.050 0.035 0.000 0.944 14 N CB 0.237 38.804 38.487 0.134 0.000 1.217 14 N HN 0.313 nan 8.380 nan 0.000 0.498 15 T N -2.504 112.002 114.554 -0.080 0.000 2.897 15 T HA -0.216 4.133 4.350 -0.001 0.000 0.271 15 T C 1.275 175.938 174.700 -0.061 0.000 1.084 15 T CA 1.177 63.220 62.100 -0.094 0.000 1.123 15 T CB -0.145 68.659 68.868 -0.106 0.000 0.865 15 T HN 0.383 nan 8.240 nan 0.000 0.496 16 D N 2.290 122.671 120.400 -0.031 0.000 2.363 16 D HA -0.035 4.605 4.640 -0.001 0.000 0.220 16 D C 1.461 177.746 176.300 -0.025 0.000 0.994 16 D CA 0.264 54.250 54.000 -0.023 0.000 0.890 16 D CB -0.589 40.208 40.800 -0.006 0.000 0.906 16 D HN 0.798 nan 8.370 nan 0.000 0.530 17 I N -5.312 115.242 120.570 -0.027 0.000 3.707 17 I HA 0.638 4.807 4.170 -0.001 0.000 0.330 17 I C 1.065 177.151 176.117 -0.052 0.000 1.572 17 I CA -0.298 60.982 61.300 -0.033 0.000 1.104 17 I CB 0.742 38.731 38.000 -0.018 0.000 1.240 17 I HN -0.003 nan 8.210 nan 0.000 0.475 18 G N 0.589 109.348 108.800 -0.068 0.000 2.213 18 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.236 18 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.236 18 G C -0.159 174.656 174.900 -0.141 0.000 0.991 18 G CA 0.102 45.147 45.100 -0.092 0.000 0.629 18 G HN 0.483 nan 8.290 nan 0.000 0.517 19 D N 2.658 122.972 120.400 -0.144 0.000 2.399 19 D HA 0.419 5.059 4.640 -0.001 0.000 0.241 19 D C -1.445 174.620 176.300 -0.391 0.000 1.133 19 D CA -0.548 53.287 54.000 -0.275 0.000 0.890 19 D CB 1.106 41.835 40.800 -0.119 0.000 1.201 19 D HN 0.284 nan 8.370 nan 0.000 0.432 20 P HA 0.062 nan 4.420 nan 0.000 0.276 20 P C -0.233 176.616 177.300 -0.751 0.000 1.252 20 P CA -0.481 62.186 63.100 -0.723 0.000 0.802 20 P CB 0.541 31.639 31.700 -1.002 0.000 1.035 21 S N 1.011 116.337 115.700 -0.622 0.000 3.593 21 S HA 0.234 4.704 4.470 -0.001 0.000 0.224 21 S C -0.268 174.210 174.600 -0.203 0.000 1.333 21 S CA -0.265 57.734 58.200 -0.335 0.000 1.164 21 S CB -1.791 61.333 63.200 -0.127 0.000 1.281 21 S HN 0.484 nan 8.310 nan 0.000 0.457 22 Y N -5.167 115.139 120.300 0.010 0.000 2.786 22 Y HA 0.563 5.113 4.550 -0.001 0.000 0.365 22 Y C -3.635 172.386 175.900 0.202 0.000 1.171 22 Y CA -2.822 55.314 58.100 0.061 0.000 1.214 22 Y CB -0.371 38.120 38.460 0.052 0.000 1.411 22 Y HN -0.038 nan 8.280 nan 0.000 0.485 23 P HA 0.163 nan 4.420 nan 0.000 0.265 23 P C -0.690 176.997 177.300 0.646 0.000 1.187 23 P CA 0.989 64.309 63.100 0.367 0.000 0.766 23 P CB 0.209 31.949 31.700 0.067 0.000 0.820 24 H N 1.111 120.496 119.070 0.525 0.000 2.981 24 H HA 0.564 5.119 4.556 -0.001 0.000 0.327 24 H C -0.885 174.660 175.328 0.363 0.000 1.342 24 H CA -1.127 55.219 56.048 0.497 0.000 1.123 24 H CB 0.599 30.570 29.762 0.348 0.000 1.851 24 H HN 0.287 nan 8.280 nan 0.000 0.531 25 I N -0.750 119.954 120.570 0.224 0.000 2.562 25 I HA 0.887 5.057 4.170 -0.001 0.000 0.301 25 I C -0.154 176.041 176.117 0.131 0.000 1.003 25 I CA -0.860 60.431 61.300 -0.016 0.000 1.127 25 I CB 2.184 40.090 38.000 -0.155 0.000 1.304 25 I HN 0.792 nan 8.210 nan 0.000 0.446 26 G N 4.943 113.797 108.800 0.090 0.000 2.690 26 G HA2 0.677 4.636 3.960 -0.001 0.000 0.291 26 G HA3 0.677 4.636 3.960 -0.001 0.000 0.291 26 G C -1.476 173.475 174.900 0.085 0.000 1.403 26 G CA -0.848 44.327 45.100 0.124 0.000 0.864 26 G HN 0.632 nan 8.290 nan 0.000 0.480 27 I N 1.428 122.026 120.570 0.048 0.000 2.355 27 I HA 0.272 4.442 4.170 -0.001 0.000 0.288 27 I C -1.085 175.026 176.117 -0.010 0.000 0.999 27 I CA -0.739 60.589 61.300 0.047 0.000 1.163 27 I CB 1.823 39.849 38.000 0.044 0.000 1.316 27 I HN 0.201 nan 8.210 nan 0.000 0.454 28 D N 7.838 128.284 120.400 0.077 0.000 2.303 28 D HA 0.420 5.060 4.640 -0.001 0.000 0.236 28 D C -0.337 176.043 176.300 0.133 0.000 1.068 28 D CA -0.177 53.876 54.000 0.088 0.000 0.830 28 D CB 2.315 43.245 40.800 0.217 0.000 1.109 28 D HN 0.160 nan 8.370 nan 0.000 0.496 29 I N 2.479 123.088 120.570 0.064 0.000 2.405 29 I HA 0.124 4.294 4.170 -0.001 0.000 0.280 29 I C 0.698 176.876 176.117 0.101 0.000 1.027 29 I CA -0.525 60.843 61.300 0.112 0.000 1.161 29 I CB 0.693 38.759 38.000 0.110 0.000 1.300 29 I HN 0.432 nan 8.210 nan 0.000 0.463 30 K N 1.834 122.357 120.400 0.204 0.000 3.130 30 K HA -0.199 4.120 4.320 -0.001 0.000 0.282 30 K C 0.176 176.785 176.600 0.013 0.000 1.145 30 K CA 0.869 57.286 56.287 0.217 0.000 0.831 30 K CB -0.866 31.708 32.500 0.123 0.000 1.226 30 K HN 0.609 nan 8.250 nan 0.000 0.478 31 S N -0.867 114.650 115.700 -0.304 0.000 2.556 31 S HA 0.266 4.736 4.470 -0.001 0.000 0.280 31 S C 0.152 174.086 174.600 -1.109 0.000 1.141 31 S CA -0.333 57.391 58.200 -0.793 0.000 0.883 31 S CB 2.193 65.187 63.200 -0.342 0.000 1.103 31 S HN 0.102 nan 8.310 nan 0.000 0.453 32 V N 4.317 123.446 119.914 -1.309 0.000 2.970 32 V HA 0.208 4.328 4.120 -0.001 0.000 0.260 32 V C 0.874 176.822 176.094 -0.245 0.000 1.100 32 V CA 1.211 63.137 62.300 -0.623 0.000 1.122 32 V CB -0.461 31.180 31.823 -0.304 0.000 0.721 32 V HN 0.708 nan 8.190 nan 0.000 0.483 33 R N 1.736 122.081 120.500 -0.258 0.000 2.325 33 R HA 0.263 4.602 4.340 -0.001 0.000 0.323 33 R C 0.442 176.663 176.300 -0.131 0.000 1.177 33 R CA -0.049 55.965 56.100 -0.144 0.000 1.018 33 R CB 0.311 30.531 30.300 -0.134 0.000 1.070 33 R HN 0.362 nan 8.270 nan 0.000 0.495 34 S N 2.765 118.418 115.700 -0.078 0.000 2.599 34 S HA -0.058 4.412 4.470 -0.001 0.000 0.303 34 S C 1.242 175.752 174.600 -0.149 0.000 1.267 34 S CA 0.022 58.175 58.200 -0.079 0.000 1.055 34 S CB 0.582 63.785 63.200 0.004 0.000 0.790 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.131 121.365 120.400 -0.276 0.000 2.296 35 K HA 0.137 4.456 4.320 -0.001 0.000 0.200 35 K C 0.438 176.816 176.600 -0.370 0.000 1.048 35 K CA 0.771 56.789 56.287 -0.448 0.000 0.966 35 K CB -0.081 31.786 32.500 -1.055 0.000 0.754 35 K HN 0.508 nan 8.250 nan 0.000 0.466 36 K N 0.165 120.417 120.400 -0.246 0.000 2.572 36 K HA 0.184 4.504 4.320 -0.001 0.000 0.263 36 K C -1.360 175.248 176.600 0.014 0.000 0.932 36 K CA -0.298 55.951 56.287 -0.063 0.000 0.838 36 K CB 1.440 33.953 32.500 0.021 0.000 1.366 36 K HN 0.029 nan 8.250 nan 0.000 0.425 37 T N -0.206 114.387 114.554 0.064 0.000 2.865 37 T HA 0.948 5.298 4.350 -0.001 0.000 0.294 37 T C -1.145 173.655 174.700 0.167 0.000 1.119 37 T CA -0.643 61.539 62.100 0.137 0.000 1.007 37 T CB 1.739 70.679 68.868 0.120 0.000 1.225 37 T HN 0.796 nan 8.240 nan 0.000 0.515 38 A N 0.899 123.864 122.820 0.242 0.000 2.547 38 A HA 0.723 5.043 4.320 -0.001 0.000 0.297 38 A C -0.554 177.238 177.584 0.348 0.000 1.056 38 A CA -1.004 51.174 52.037 0.235 0.000 0.688 38 A CB 1.507 20.604 19.000 0.161 0.000 1.282 38 A HN 1.062 nan 8.150 nan 0.000 0.400 39 K N 0.771 121.332 120.400 0.269 0.000 2.448 39 K HA 0.191 4.511 4.320 -0.001 0.000 0.278 39 K C -1.109 175.673 176.600 0.303 0.000 1.009 39 K CA 0.298 56.690 56.287 0.176 0.000 0.995 39 K CB 0.400 32.719 32.500 -0.302 0.000 0.917 39 K HN 0.650 nan 8.250 nan 0.000 0.481 40 W N 5.450 126.840 121.300 0.151 0.000 2.715 40 W HA 0.316 4.976 4.660 -0.001 0.000 0.331 40 W C -1.268 175.337 176.519 0.143 0.000 1.031 40 W CA -1.062 56.372 57.345 0.148 0.000 1.237 40 W CB 0.886 30.446 29.460 0.167 0.000 1.378 40 W HN 0.480 nan 8.180 nan 0.000 0.454 41 N N 7.151 125.852 118.700 0.001 0.000 2.807 41 N HA 0.039 4.779 4.740 -0.001 0.000 0.259 41 N C 0.176 175.419 175.510 -0.444 0.000 1.149 41 N CA -0.138 52.795 53.050 -0.194 0.000 1.042 41 N CB 0.505 38.968 38.487 -0.039 0.000 1.367 41 N HN 0.394 nan 8.380 nan 0.000 0.516 42 M N 1.568 120.607 119.600 -0.936 0.000 2.238 42 M HA 0.003 4.482 4.480 -0.001 0.000 0.350 42 M C -0.258 175.779 176.300 -0.437 0.000 1.321 42 M CA 0.555 55.323 55.300 -0.888 0.000 1.097 42 M CB 0.128 31.999 32.600 -1.214 0.000 1.713 42 M HN 0.319 nan 8.290 nan 0.000 0.455 43 Q N 4.047 123.561 119.800 -0.477 0.000 2.431 43 Q HA 0.245 4.585 4.340 -0.001 0.000 0.249 43 Q C -0.402 175.466 176.000 -0.220 0.000 1.025 43 Q CA -0.557 54.941 55.803 -0.508 0.000 0.835 43 Q CB 0.728 28.910 28.738 -0.927 0.000 1.207 43 Q HN 0.577 nan 8.270 nan 0.000 0.490 44 N N 1.234 119.858 118.700 -0.128 0.000 2.359 44 N HA -0.082 4.657 4.740 -0.001 0.000 0.261 44 N C 0.891 176.392 175.510 -0.015 0.000 1.267 44 N CA 1.863 54.893 53.050 -0.034 0.000 0.864 44 N CB 0.587 39.047 38.487 -0.045 0.000 1.063 44 N HN 0.949 nan 8.380 nan 0.000 0.474 45 G N 2.180 111.009 108.800 0.047 0.000 2.162 45 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 45 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 45 G C 0.175 175.108 174.900 0.055 0.000 0.976 45 G CA 0.730 45.860 45.100 0.050 0.000 0.655 45 G HN 0.719 nan 8.290 nan 0.000 0.533 46 K N -0.024 120.422 120.400 0.076 0.000 2.259 46 K HA 0.653 4.973 4.320 -0.001 0.000 0.249 46 K C 0.184 176.922 176.600 0.230 0.000 0.942 46 K CA -0.840 55.509 56.287 0.103 0.000 0.816 46 K CB 1.872 34.355 32.500 -0.028 0.000 1.155 46 K HN 0.004 nan 8.250 nan 0.000 0.428 47 V N 2.974 122.971 119.914 0.138 0.000 2.455 47 V HA 0.331 4.451 4.120 -0.001 0.000 0.273 47 V C 0.703 176.695 176.094 -0.170 0.000 1.045 47 V CA -0.165 62.127 62.300 -0.013 0.000 0.976 47 V CB 0.738 32.554 31.823 -0.011 0.000 0.993 47 V HN 0.906 nan 8.190 nan 0.000 0.475 48 G N 3.426 111.741 108.800 -0.808 0.000 2.597 48 G HA2 0.712 4.672 3.960 -0.001 0.000 0.317 48 G HA3 0.712 4.672 3.960 -0.001 0.000 0.317 48 G C -0.727 173.513 174.900 -1.100 0.000 1.230 48 G CA -0.495 43.816 45.100 -1.315 0.000 0.996 48 G HN 0.569 nan 8.290 nan 0.000 0.490 49 T N -0.212 113.985 114.554 -0.595 0.000 2.886 49 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 49 T C -0.394 174.215 174.700 -0.152 0.000 1.012 49 T CA -0.152 61.786 62.100 -0.271 0.000 0.982 49 T CB 1.718 70.477 68.868 -0.183 0.000 1.018 49 T HN 0.965 nan 8.240 nan 0.000 0.451 50 A N 2.407 125.044 122.820 -0.304 0.000 2.343 50 A HA 0.722 5.041 4.320 -0.001 0.000 0.316 50 A C -1.050 176.381 177.584 -0.254 0.000 1.104 50 A CA -0.647 51.135 52.037 -0.426 0.000 0.768 50 A CB 0.901 19.302 19.000 -0.998 0.000 1.213 50 A HN 0.991 nan 8.150 nan 0.000 0.456 51 H N 2.181 121.123 119.070 -0.214 0.000 2.609 51 H HA 0.644 5.200 4.556 -0.001 0.000 0.344 51 H C -1.672 173.608 175.328 -0.079 0.000 1.040 51 H CA -0.617 55.357 56.048 -0.123 0.000 1.216 51 H CB 1.061 30.770 29.762 -0.089 0.000 1.529 51 H HN 0.560 nan 8.280 nan 0.000 0.519 52 I N 6.796 127.238 120.570 -0.213 0.000 2.509 52 I HA 0.327 4.497 4.170 -0.001 0.000 0.293 52 I C -0.331 175.611 176.117 -0.291 0.000 1.020 52 I CA -0.657 60.535 61.300 -0.180 0.000 1.088 52 I CB 1.969 39.964 38.000 -0.009 0.000 1.267 52 I HN 0.447 nan 8.210 nan 0.000 0.430 53 I N 2.770 123.181 120.570 -0.264 0.000 2.802 53 I HA 0.671 4.841 4.170 -0.001 0.000 0.298 53 I C -1.895 174.046 176.117 -0.293 0.000 1.176 53 I CA -0.972 60.135 61.300 -0.321 0.000 1.025 53 I CB 2.515 40.301 38.000 -0.357 0.000 1.243 53 I HN 0.627 nan 8.210 nan 0.000 0.424 54 Y N 4.247 124.149 120.300 -0.663 0.000 2.480 54 Y HA 0.547 5.097 4.550 -0.001 0.000 0.329 54 Y C -1.912 173.698 175.900 -0.482 0.000 1.127 54 Y CA -0.631 57.090 58.100 -0.631 0.000 1.037 54 Y CB 1.849 39.709 38.460 -1.001 0.000 1.320 54 Y HN 0.931 nan 8.280 nan 0.000 0.446 55 N N 0.779 118.973 118.700 -0.843 0.000 2.264 55 N HA 0.304 5.044 4.740 -0.001 0.000 0.288 55 N C -0.428 174.699 175.510 -0.637 0.000 1.094 55 N CA -0.249 52.501 53.050 -0.500 0.000 0.817 55 N CB 1.872 40.171 38.487 -0.313 0.000 1.604 55 N HN 0.426 nan 8.380 nan 0.000 0.473 56 S N 0.163 115.698 115.700 -0.275 0.000 2.547 56 S HA -0.073 4.397 4.470 -0.001 0.000 0.235 56 S C 1.233 175.734 174.600 -0.165 0.000 0.980 56 S CA 0.580 58.685 58.200 -0.157 0.000 0.941 56 S CB -0.484 62.726 63.200 0.017 0.000 0.763 56 S HN 0.382 nan 8.310 nan 0.000 0.532 57 V N 2.275 122.078 119.914 -0.185 0.000 2.323 57 V HA -0.078 4.042 4.120 -0.001 0.000 0.244 57 V C 2.113 178.111 176.094 -0.159 0.000 1.041 57 V CA 1.914 64.128 62.300 -0.143 0.000 1.025 57 V CB -0.494 31.251 31.823 -0.129 0.000 0.656 57 V HN 0.472 nan 8.190 nan 0.000 0.451 58 D N -0.854 119.415 120.400 -0.217 0.000 2.355 58 D HA 0.060 4.700 4.640 -0.001 0.000 0.206 58 D C 0.756 176.914 176.300 -0.238 0.000 1.010 58 D CA 0.107 53.986 54.000 -0.201 0.000 0.875 58 D CB 0.029 40.709 40.800 -0.200 0.000 0.966 58 D HN 0.352 nan 8.370 nan 0.000 0.512 59 K N 0.684 120.856 120.400 -0.379 0.000 3.257 59 K HA -0.223 4.096 4.320 -0.001 0.000 0.270 59 K C 0.106 176.558 176.600 -0.246 0.000 0.984 59 K CA 0.314 56.373 56.287 -0.380 0.000 0.739 59 K CB -1.143 31.290 32.500 -0.112 0.000 1.351 59 K HN 0.190 nan 8.250 nan 0.000 0.463 60 R N 1.287 121.564 120.500 -0.372 0.000 2.513 60 R HA 0.370 4.710 4.340 -0.001 0.000 0.301 60 R C -1.302 174.989 176.300 -0.016 0.000 0.968 60 R CA -0.892 55.135 56.100 -0.122 0.000 0.872 60 R CB 1.013 31.238 30.300 -0.126 0.000 1.177 60 R HN 0.128 nan 8.270 nan 0.000 0.444 61 L N 3.286 124.642 121.223 0.222 0.000 2.257 61 L HA 0.476 4.815 4.340 -0.001 0.000 0.290 61 L C -1.247 175.716 176.870 0.155 0.000 1.044 61 L CA 0.381 55.392 54.840 0.285 0.000 0.810 61 L CB 1.614 43.898 42.059 0.375 0.000 1.193 61 L HN 0.609 nan 8.230 nan 0.000 0.425 62 S N 3.395 119.134 115.700 0.065 0.000 2.599 62 S HA 0.993 5.463 4.470 -0.001 0.000 0.294 62 S C -0.886 173.713 174.600 -0.002 0.000 1.094 62 S CA -0.402 57.815 58.200 0.028 0.000 0.931 62 S CB 1.889 65.073 63.200 -0.025 0.000 1.093 62 S HN 0.934 nan 8.310 nan 0.000 0.488 63 A N 0.804 123.623 122.820 -0.001 0.000 2.549 63 A HA 0.829 5.148 4.320 -0.001 0.000 0.297 63 A C -1.550 176.015 177.584 -0.032 0.000 1.061 63 A CA -0.742 51.279 52.037 -0.027 0.000 0.690 63 A CB 1.612 20.619 19.000 0.011 0.000 1.287 63 A HN 0.915 nan 8.150 nan 0.000 0.402 64 V N 2.366 122.254 119.914 -0.042 0.000 2.623 64 V HA 0.725 4.844 4.120 -0.001 0.000 0.304 64 V C -1.433 174.624 176.094 -0.061 0.000 1.054 64 V CA -0.380 61.906 62.300 -0.024 0.000 0.882 64 V CB 1.769 33.603 31.823 0.018 0.000 1.002 64 V HN 0.967 nan 8.190 nan 0.000 0.424 65 V N 6.417 126.278 119.914 -0.089 0.000 2.540 65 V HA 0.912 5.032 4.120 -0.001 0.000 0.302 65 V C -0.091 175.994 176.094 -0.015 0.000 1.035 65 V CA 0.139 62.358 62.300 -0.135 0.000 0.873 65 V CB 1.909 33.497 31.823 -0.391 0.000 0.992 65 V HN 1.174 nan 8.190 nan 0.000 0.428 66 S N 3.676 119.348 115.700 -0.047 0.000 2.625 66 S HA 0.818 5.287 4.470 -0.001 0.000 0.271 66 S C -1.743 172.754 174.600 -0.171 0.000 1.161 66 S CA -0.822 57.385 58.200 0.011 0.000 0.820 66 S CB 1.762 64.988 63.200 0.043 0.000 1.137 66 S HN 0.395 nan 8.310 nan 0.000 0.470 67 Y N 0.145 120.500 120.300 0.092 0.000 2.499 67 Y HA 0.602 5.151 4.550 -0.001 0.000 0.347 67 Y C -2.603 173.309 175.900 0.020 0.000 0.987 67 Y CA -2.118 56.005 58.100 0.039 0.000 1.044 67 Y CB 1.584 40.081 38.460 0.060 0.000 1.245 67 Y HN 0.479 nan 8.280 nan 0.000 0.461 68 P HA -0.032 nan 4.420 nan 0.000 0.263 68 P C -0.733 176.619 177.300 0.086 0.000 1.175 68 P CA 0.694 63.845 63.100 0.085 0.000 0.761 68 P CB 0.173 31.911 31.700 0.062 0.000 0.794 69 N N 0.176 118.912 118.700 0.059 0.000 2.696 69 N HA -0.062 4.678 4.740 -0.001 0.000 0.256 69 N C -0.701 174.845 175.510 0.059 0.000 1.031 69 N CA 1.272 54.350 53.050 0.047 0.000 0.730 69 N CB -1.294 37.212 38.487 0.032 0.000 0.894 69 N HN 0.582 nan 8.380 nan 0.000 0.544 70 A N -0.435 122.433 122.820 0.081 0.000 2.605 70 A HA 0.515 4.834 4.320 -0.001 0.000 0.294 70 A C -1.364 176.282 177.584 0.102 0.000 1.062 70 A CA -0.885 51.208 52.037 0.094 0.000 0.682 70 A CB 1.260 20.344 19.000 0.140 0.000 1.278 70 A HN 0.098 nan 8.150 nan 0.000 0.410 71 D N 2.045 122.501 120.400 0.093 0.000 2.382 71 D HA 0.389 5.028 4.640 -0.001 0.000 0.245 71 D C 0.883 177.261 176.300 0.130 0.000 1.120 71 D CA 0.794 54.848 54.000 0.090 0.000 0.890 71 D CB 1.323 42.165 40.800 0.070 0.000 1.201 71 D HN 0.660 nan 8.370 nan 0.000 0.433 72 S N 0.324 116.090 115.700 0.110 0.000 2.693 72 S HA 0.714 5.184 4.470 -0.001 0.000 0.276 72 S C -0.303 174.374 174.600 0.128 0.000 1.192 72 S CA -0.931 57.344 58.200 0.125 0.000 0.994 72 S CB 1.778 65.025 63.200 0.077 0.000 1.012 72 S HN 0.495 nan 8.310 nan 0.000 0.550 73 A N 1.126 124.026 122.820 0.134 0.000 2.342 73 A HA 0.800 5.119 4.320 -0.001 0.000 0.323 73 A C 0.069 177.689 177.584 0.061 0.000 1.125 73 A CA -0.625 51.488 52.037 0.126 0.000 0.785 73 A CB 1.135 20.258 19.000 0.205 0.000 1.221 73 A HN 1.324 nan 8.150 nan 0.000 0.463 74 T N -1.466 113.125 114.554 0.061 0.000 2.909 74 T HA 0.720 5.070 4.350 -0.001 0.000 0.299 74 T C -1.106 173.627 174.700 0.056 0.000 1.073 74 T CA -0.759 61.365 62.100 0.040 0.000 0.999 74 T CB 1.399 70.287 68.868 0.034 0.000 1.098 74 T HN 1.616 nan 8.240 nan 0.000 0.477 75 V N 1.145 121.090 119.914 0.052 0.000 2.888 75 V HA 0.807 4.927 4.120 -0.001 0.000 0.309 75 V C -1.265 174.880 176.094 0.084 0.000 1.114 75 V CA -0.272 62.074 62.300 0.077 0.000 0.940 75 V CB 2.423 34.298 31.823 0.087 0.000 1.021 75 V HN 1.261 nan 8.190 nan 0.000 0.426 76 S N 4.574 120.341 115.700 0.111 0.000 2.564 76 S HA 0.818 5.287 4.470 -0.001 0.000 0.274 76 S C -1.979 172.758 174.600 0.228 0.000 1.124 76 S CA -0.470 57.807 58.200 0.128 0.000 0.869 76 S CB 1.922 65.163 63.200 0.068 0.000 1.105 76 S HN 0.833 nan 8.310 nan 0.000 0.472 77 Y N 1.135 121.469 120.300 0.057 0.000 2.442 77 Y HA 0.308 4.858 4.550 -0.001 0.000 0.330 77 Y C -1.678 174.264 175.900 0.069 0.000 1.100 77 Y CA -0.857 57.280 58.100 0.062 0.000 1.034 77 Y CB 1.246 39.753 38.460 0.079 0.000 1.285 77 Y HN 0.570 nan 8.280 nan 0.000 0.440 78 D N 4.672 124.821 120.400 -0.418 0.000 2.317 78 D HA 0.396 5.036 4.640 -0.001 0.000 0.252 78 D C -1.042 175.073 176.300 -0.308 0.000 1.174 78 D CA 0.513 54.342 54.000 -0.285 0.000 0.866 78 D CB 1.850 42.491 40.800 -0.265 0.000 1.127 78 D HN 0.347 nan 8.370 nan 0.000 0.467 79 V N 2.631 122.539 119.914 -0.009 0.000 2.817 79 V HA 0.147 4.267 4.120 -0.001 0.000 0.303 79 V C -1.580 174.612 176.094 0.163 0.000 1.151 79 V CA -0.857 61.495 62.300 0.086 0.000 0.929 79 V CB 2.486 34.449 31.823 0.233 0.000 1.030 79 V HN 0.348 nan 8.190 nan 0.000 0.427 80 D N 5.548 125.993 120.400 0.075 0.000 2.411 80 D HA 0.292 4.931 4.640 -0.001 0.000 0.225 80 D C 1.207 177.503 176.300 -0.006 0.000 1.156 80 D CA -0.122 53.909 54.000 0.051 0.000 0.874 80 D CB 1.308 42.088 40.800 -0.033 0.000 1.034 80 D HN 0.631 nan 8.370 nan 0.000 0.502 81 L N 2.461 123.692 121.223 0.013 0.000 2.265 81 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 81 L C 1.411 178.099 176.870 -0.303 0.000 1.117 81 L CA 0.711 55.497 54.840 -0.089 0.000 0.782 81 L CB -0.092 41.893 42.059 -0.125 0.000 0.914 81 L HN 0.327 nan 8.230 nan 0.000 0.441 82 D N 0.008 120.068 120.400 -0.567 0.000 2.264 82 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 82 D C 1.295 177.120 176.300 -0.792 0.000 0.966 82 D CA 0.865 54.049 54.000 -1.360 0.000 0.864 82 D CB -0.158 39.950 40.800 -1.155 0.000 0.933 82 D HN 0.422 nan 8.370 nan 0.000 0.499 83 N N -0.087 118.400 118.700 -0.356 0.000 2.236 83 N HA 0.036 4.776 4.740 -0.001 0.000 0.196 83 N C 1.351 176.829 175.510 -0.054 0.000 1.114 83 N CA 0.079 53.029 53.050 -0.167 0.000 0.859 83 N CB 1.572 39.995 38.487 -0.108 0.000 0.982 83 N HN 0.097 nan 8.380 nan 0.000 0.493 84 V N -0.001 119.892 119.914 -0.035 0.000 3.090 84 V HA 0.275 4.394 4.120 -0.001 0.000 0.237 84 V C 0.787 176.945 176.094 0.106 0.000 1.209 84 V CA 0.437 62.766 62.300 0.048 0.000 1.209 84 V CB 0.650 32.511 31.823 0.064 0.000 0.971 84 V HN 0.002 nan 8.190 nan 0.000 0.477 85 L N 1.917 123.230 121.223 0.149 0.000 2.352 85 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 85 L C -2.316 174.814 176.870 0.433 0.000 1.034 85 L CA -1.851 53.137 54.840 0.246 0.000 0.806 85 L CB 1.559 43.761 42.059 0.238 0.000 1.244 85 L HN 0.081 nan 8.230 nan 0.000 0.447 86 P HA 0.080 nan 4.420 nan 0.000 0.274 86 P C -0.190 177.238 177.300 0.213 0.000 1.246 86 P CA -0.404 62.882 63.100 0.309 0.000 0.795 86 P CB 0.618 32.425 31.700 0.180 0.000 1.006 87 E N 0.173 120.291 120.200 -0.138 0.000 2.085 87 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 87 E C -0.056 176.255 176.600 -0.481 0.000 0.994 87 E CA 1.484 57.373 56.400 -0.851 0.000 0.801 87 E CB -0.646 28.584 29.700 -0.784 0.000 0.743 87 E HN 0.493 nan 8.360 nan 0.000 0.453 88 W N 0.876 122.068 121.300 -0.181 0.000 2.520 88 W HA 0.435 5.094 4.660 -0.001 0.000 0.323 88 W C 0.038 176.528 176.519 -0.049 0.000 1.062 88 W CA -0.699 56.575 57.345 -0.118 0.000 1.215 88 W CB 1.668 31.024 29.460 -0.174 0.000 1.340 88 W HN -0.070 nan 8.180 nan 0.000 0.516 89 V N 0.109 120.139 119.914 0.193 0.000 3.165 89 V HA 0.691 4.811 4.120 -0.001 0.000 0.309 89 V C -0.870 175.267 176.094 0.071 0.000 1.267 89 V CA -1.763 60.597 62.300 0.101 0.000 1.067 89 V CB 2.202 34.049 31.823 0.041 0.000 1.082 89 V HN 0.556 nan 8.190 nan 0.000 0.451 90 R N -0.013 120.481 120.500 -0.011 0.000 2.807 90 R HA 0.854 5.193 4.340 -0.001 0.000 0.276 90 R C -1.226 174.951 176.300 -0.205 0.000 0.979 90 R CA -0.508 55.558 56.100 -0.056 0.000 0.928 90 R CB 2.327 32.594 30.300 -0.056 0.000 1.191 90 R HN 1.052 nan 8.270 nan 0.000 0.471 91 V N -1.282 118.483 119.914 -0.248 0.000 2.815 91 V HA 1.024 5.144 4.120 -0.001 0.000 0.314 91 V C -0.044 175.829 176.094 -0.368 0.000 1.064 91 V CA -0.426 61.596 62.300 -0.463 0.000 0.952 91 V CB 1.745 33.286 31.823 -0.470 0.000 1.020 91 V HN 0.929 nan 8.190 nan 0.000 0.439 92 G N 1.788 110.051 108.800 -0.895 0.000 2.548 92 G HA2 0.620 4.579 3.960 -0.001 0.000 0.301 92 G HA3 0.620 4.579 3.960 -0.001 0.000 0.301 92 G C -1.969 172.406 174.900 -0.875 0.000 1.349 92 G CA -0.981 43.698 45.100 -0.701 0.000 0.792 92 G HN 0.890 nan 8.290 nan 0.000 0.481 93 L N 0.355 121.240 121.223 -0.563 0.000 2.362 93 L HA 0.807 5.146 4.340 -0.001 0.000 0.271 93 L C 0.018 176.851 176.870 -0.062 0.000 1.002 93 L CA -0.886 53.695 54.840 -0.431 0.000 0.818 93 L CB 2.198 43.767 42.059 -0.816 0.000 1.298 93 L HN 0.598 nan 8.230 nan 0.000 0.420 94 S N 1.200 116.866 115.700 -0.057 0.000 2.595 94 S HA 0.964 5.433 4.470 -0.001 0.000 0.281 94 S C -1.393 173.125 174.600 -0.137 0.000 1.117 94 S CA -0.163 57.970 58.200 -0.111 0.000 0.873 94 S CB 2.093 65.140 63.200 -0.255 0.000 1.108 94 S HN 0.839 nan 8.310 nan 0.000 0.477 95 A N 1.532 124.279 122.820 -0.122 0.000 2.608 95 A HA 0.872 5.192 4.320 -0.001 0.000 0.292 95 A C -0.698 176.846 177.584 -0.067 0.000 1.066 95 A CA -0.217 51.771 52.037 -0.083 0.000 0.676 95 A CB 1.132 20.089 19.000 -0.072 0.000 1.277 95 A HN 1.782 nan 8.150 nan 0.000 0.413 96 S N -0.585 115.094 115.700 -0.035 0.000 2.656 96 S HA 0.946 5.416 4.470 -0.001 0.000 0.273 96 S C -0.487 174.109 174.600 -0.007 0.000 1.168 96 S CA 0.124 58.306 58.200 -0.030 0.000 0.817 96 S CB 1.490 64.668 63.200 -0.036 0.000 1.146 96 S HN 2.372 nan 8.310 nan 0.000 0.475 97 T N -2.517 112.027 114.554 -0.017 0.000 2.843 97 T HA 0.887 5.237 4.350 -0.001 0.000 0.302 97 T C 0.271 174.943 174.700 -0.047 0.000 1.232 97 T CA -0.176 61.915 62.100 -0.015 0.000 1.009 97 T CB 1.144 70.009 68.868 -0.005 0.000 1.254 97 T HN 1.450 nan 8.240 nan 0.000 0.504 98 G N -0.010 108.743 108.800 -0.079 0.000 3.324 98 G HA2 0.458 4.417 3.960 -0.001 0.000 0.188 98 G HA3 0.458 4.417 3.960 -0.001 0.000 0.188 98 G C 0.460 175.256 174.900 -0.174 0.000 1.384 98 G CA 0.030 45.057 45.100 -0.122 0.000 0.841 98 G HN 0.833 nan 8.290 nan 0.000 0.758 99 L N -0.422 120.622 121.223 -0.299 0.000 2.093 99 L HA 0.359 4.699 4.340 -0.001 0.000 0.208 99 L C 0.330 176.922 176.870 -0.463 0.000 1.085 99 L CA 0.871 55.451 54.840 -0.433 0.000 0.755 99 L CB -0.571 41.093 42.059 -0.658 0.000 0.904 99 L HN 0.289 nan 8.230 nan 0.000 0.435 100 Y N 0.984 121.185 120.300 -0.164 0.000 2.419 100 Y HA 0.520 5.069 4.550 -0.001 0.000 0.328 100 Y C 0.488 176.341 175.900 -0.078 0.000 1.162 100 Y CA -1.244 56.787 58.100 -0.114 0.000 1.174 100 Y CB 0.807 39.172 38.460 -0.159 0.000 1.228 100 Y HN 0.031 nan 8.280 nan 0.000 0.473 101 K N 0.752 121.243 120.400 0.151 0.000 2.263 101 K HA 0.773 5.093 4.320 -0.001 0.000 0.249 101 K C -1.439 175.216 176.600 0.091 0.000 1.076 101 K CA -0.893 55.445 56.287 0.084 0.000 0.884 101 K CB 2.925 35.455 32.500 0.051 0.000 1.394 101 K HN 0.846 nan 8.250 nan 0.000 0.476 102 E N -0.809 119.435 120.200 0.074 0.000 2.389 102 E HA 0.146 4.495 4.350 -0.001 0.000 0.281 102 E C -1.359 175.286 176.600 0.074 0.000 1.111 102 E CA -0.918 55.532 56.400 0.082 0.000 0.869 102 E CB 0.654 30.417 29.700 0.106 0.000 1.259 102 E HN 0.683 nan 8.360 nan 0.000 0.434 103 T N -0.400 114.204 114.554 0.083 0.000 2.910 103 T HA 0.424 4.773 4.350 -0.001 0.000 0.293 103 T C -0.110 174.650 174.700 0.100 0.000 1.015 103 T CA -0.618 61.528 62.100 0.076 0.000 1.094 103 T CB 0.309 69.225 68.868 0.080 0.000 0.968 103 T HN 0.519 nan 8.240 nan 0.000 0.521 104 N N 1.123 119.867 118.700 0.074 0.000 2.757 104 N HA 0.250 4.990 4.740 -0.001 0.000 0.296 104 N C -1.047 174.499 175.510 0.059 0.000 1.874 104 N CA -0.529 52.568 53.050 0.078 0.000 0.885 104 N CB 0.925 39.428 38.487 0.026 0.000 1.242 104 N HN 0.607 nan 8.380 nan 0.000 0.488 105 T N 1.200 115.820 114.554 0.110 0.000 2.794 105 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 105 T C 0.241 175.030 174.700 0.148 0.000 0.949 105 T CA -0.132 62.024 62.100 0.093 0.000 1.101 105 T CB 1.050 69.983 68.868 0.109 0.000 0.905 105 T HN 0.096 nan 8.240 nan 0.000 0.516 106 I N 4.312 124.918 120.570 0.061 0.000 2.339 106 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 106 I C 0.944 177.212 176.117 0.252 0.000 0.994 106 I CA -0.567 60.819 61.300 0.143 0.000 1.191 106 I CB 1.383 39.347 38.000 -0.060 0.000 1.343 106 I HN 0.666 nan 8.210 nan 0.000 0.458 107 L N 4.251 125.695 121.223 0.367 0.000 2.416 107 L HA 0.112 4.452 4.340 -0.001 0.000 0.216 107 L C 0.577 177.755 176.870 0.512 0.000 1.098 107 L CA 0.425 55.500 54.840 0.391 0.000 0.840 107 L CB -0.033 42.175 42.059 0.247 0.000 0.981 107 L HN 0.776 nan 8.230 nan 0.000 0.462 108 S N -2.332 113.722 115.700 0.591 0.000 2.578 108 S HA 0.507 4.977 4.470 -0.001 0.000 0.272 108 S C -2.131 172.924 174.600 0.758 0.000 1.145 108 S CA -0.782 57.744 58.200 0.543 0.000 0.835 108 S CB 2.162 65.554 63.200 0.320 0.000 1.104 108 S HN 0.155 nan 8.310 nan 0.000 0.458 109 W N 2.059 123.659 121.300 0.499 0.000 3.827 109 W HA 0.657 5.317 4.660 -0.000 0.000 0.307 109 W C -1.467 175.298 176.519 0.411 0.000 1.204 109 W CA -0.074 57.602 57.345 0.552 0.000 1.250 109 W CB 1.290 31.186 29.460 0.726 0.000 1.281 109 W HN 1.354 nan 8.180 nan 0.000 0.494 110 S N 4.624 120.444 115.700 0.200 0.000 2.599 110 S HA 0.913 5.383 4.470 -0.001 0.000 0.287 110 S C -1.567 172.749 174.600 -0.473 0.000 1.105 110 S CA -0.675 57.350 58.200 -0.291 0.000 0.899 110 S CB 2.792 65.941 63.200 -0.084 0.000 1.100 110 S HN 0.823 nan 8.310 nan 0.000 0.482 111 F N 0.255 119.510 119.950 -1.158 0.000 2.628 111 F HA 0.665 5.192 4.527 -0.001 0.000 0.309 111 F C -1.488 173.941 175.800 -0.617 0.000 1.108 111 F CA 0.003 57.457 58.000 -0.911 0.000 0.971 111 F CB 1.996 40.182 39.000 -1.355 0.000 1.279 111 F HN 0.776 nan 8.300 nan 0.000 0.441 112 T N 3.348 117.282 114.554 -1.033 0.000 2.971 112 T HA 0.555 4.904 4.350 -0.001 0.000 0.304 112 T C -1.553 172.676 174.700 -0.785 0.000 1.038 112 T CA -0.785 60.957 62.100 -0.596 0.000 1.007 112 T CB 1.638 70.361 68.868 -0.241 0.000 1.055 112 T HN 0.623 nan 8.240 nan 0.000 0.451 113 S N 2.330 117.792 115.700 -0.396 0.000 2.547 113 S HA 0.730 5.200 4.470 -0.001 0.000 0.281 113 S C -1.538 173.053 174.600 -0.016 0.000 1.118 113 S CA -0.789 57.328 58.200 -0.138 0.000 0.947 113 S CB 0.834 64.098 63.200 0.107 0.000 1.053 113 S HN 0.593 nan 8.310 nan 0.000 0.482 114 K N 2.984 123.390 120.400 0.009 0.000 2.464 114 K HA 0.592 4.912 4.320 -0.001 0.000 0.253 114 K C -1.575 175.026 176.600 0.002 0.000 0.933 114 K CA -0.728 55.559 56.287 -0.000 0.000 0.801 114 K CB 2.090 34.574 32.500 -0.027 0.000 1.271 114 K HN 0.519 nan 8.250 nan 0.000 0.430 115 L N 2.729 123.940 121.223 -0.020 0.000 2.404 115 L HA 0.370 4.710 4.340 -0.001 0.000 0.272 115 L C -1.063 175.782 176.870 -0.040 0.000 0.980 115 L CA -0.903 53.905 54.840 -0.053 0.000 0.836 115 L CB 1.915 43.888 42.059 -0.143 0.000 1.238 115 L HN 0.425 nan 8.230 nan 0.000 0.408 116 K N 2.825 123.202 120.400 -0.038 0.000 2.263 116 K HA 0.354 4.673 4.320 -0.001 0.000 0.272 116 K C 0.000 176.592 176.600 -0.014 0.000 1.033 116 K CA -0.349 55.919 56.287 -0.032 0.000 0.884 116 K CB 1.254 33.713 32.500 -0.068 0.000 1.107 116 K HN 0.519 nan 8.250 nan 0.000 0.460 117 S N 2.603 118.317 115.700 0.024 0.000 2.572 117 S HA 0.014 4.484 4.470 -0.001 0.000 0.279 117 S C 0.820 175.493 174.600 0.122 0.000 1.341 117 S CA -0.210 58.024 58.200 0.057 0.000 1.043 117 S CB 1.073 64.314 63.200 0.068 0.000 0.887 117 S HN 0.780 nan 8.310 nan 0.000 0.516 118 N N 1.361 120.134 118.700 0.121 0.000 2.415 118 N HA -0.052 4.687 4.740 -0.001 0.000 0.176 118 N C 1.669 177.292 175.510 0.188 0.000 1.042 118 N CA 1.149 54.310 53.050 0.184 0.000 0.902 118 N CB -0.125 38.428 38.487 0.110 0.000 0.986 118 N HN 0.602 nan 8.380 nan 0.000 0.447 119 S N -1.551 114.215 115.700 0.110 0.000 2.377 119 S HA -0.031 4.439 4.470 -0.001 0.000 0.223 119 S C 1.486 176.087 174.600 0.002 0.000 1.030 119 S CA 1.707 59.935 58.200 0.046 0.000 0.970 119 S CB -0.374 62.851 63.200 0.041 0.000 0.830 119 S HN 0.642 nan 8.310 nan 0.000 0.473 120 T N -3.122 111.459 114.554 0.045 0.000 3.043 120 T HA 0.337 4.687 4.350 -0.001 0.000 0.272 120 T C 0.208 174.966 174.700 0.096 0.000 0.990 120 T CA 0.083 62.192 62.100 0.014 0.000 0.897 120 T CB -0.561 68.325 68.868 0.030 0.000 1.111 120 T HN 0.601 nan 8.240 nan 0.000 0.529 121 H N 1.262 120.338 119.070 0.008 0.000 2.820 121 H HA -0.099 4.457 4.556 -0.001 0.000 0.295 121 H C -0.616 174.714 175.328 0.004 0.000 1.187 121 H CA 0.344 56.395 56.048 0.004 0.000 1.144 121 H CB -0.811 28.951 29.762 0.001 0.000 1.354 121 H HN 0.473 nan 8.280 nan 0.000 0.395 122 E N 0.960 121.230 120.200 0.116 0.000 2.242 122 E HA 0.316 4.666 4.350 -0.001 0.000 0.275 122 E C 0.405 177.031 176.600 0.044 0.000 1.002 122 E CA -0.261 56.180 56.400 0.067 0.000 0.841 122 E CB 1.631 31.366 29.700 0.057 0.000 1.109 122 E HN 0.126 nan 8.360 nan 0.000 0.394 123 T N 2.324 116.896 114.554 0.030 0.000 2.855 123 T HA 0.426 4.776 4.350 -0.001 0.000 0.281 123 T C -0.251 174.466 174.700 0.027 0.000 1.007 123 T CA -0.755 61.355 62.100 0.016 0.000 1.009 123 T CB 0.705 69.573 68.868 0.001 0.000 0.983 123 T HN 0.176 nan 8.240 nan 0.000 0.455 124 N N 1.145 119.861 118.700 0.026 0.000 2.321 124 N HA 0.778 5.518 4.740 -0.001 0.000 0.299 124 N C -1.051 174.486 175.510 0.045 0.000 1.048 124 N CA -0.448 52.633 53.050 0.051 0.000 0.836 124 N CB 1.789 40.317 38.487 0.068 0.000 1.269 124 N HN 0.848 nan 8.380 nan 0.000 0.486 125 A N 1.075 123.934 122.820 0.064 0.000 2.587 125 A HA 0.797 5.117 4.320 -0.001 0.000 0.293 125 A C -1.918 175.727 177.584 0.102 0.000 1.087 125 A CA -0.479 51.594 52.037 0.061 0.000 0.692 125 A CB 1.250 20.265 19.000 0.025 0.000 1.291 125 A HN 0.532 nan 8.150 nan 0.000 0.407 126 L N 0.907 122.196 121.223 0.111 0.000 2.455 126 L HA 0.845 5.185 4.340 -0.001 0.000 0.264 126 L C -1.212 175.728 176.870 0.117 0.000 0.968 126 L CA -0.051 54.886 54.840 0.162 0.000 0.827 126 L CB 2.120 44.336 42.059 0.261 0.000 1.317 126 L HN 1.021 nan 8.230 nan 0.000 0.407 127 H N 3.982 123.040 119.070 -0.020 0.000 2.954 127 H HA 0.716 5.272 4.556 -0.001 0.000 0.361 127 H C -1.929 173.306 175.328 -0.156 0.000 1.122 127 H CA -0.620 55.328 56.048 -0.167 0.000 1.217 127 H CB 1.408 31.073 29.762 -0.162 0.000 1.776 127 H HN 0.542 nan 8.280 nan 0.000 0.533 128 F N 3.260 122.520 119.950 -1.150 0.000 2.601 128 F HA 0.617 5.143 4.527 -0.001 0.000 0.309 128 F C -1.760 173.316 175.800 -1.205 0.000 1.089 128 F CA -1.314 56.006 58.000 -1.135 0.000 0.940 128 F CB 1.754 40.002 39.000 -1.254 0.000 1.273 128 F HN 0.609 nan 8.300 nan 0.000 0.450 129 M N 4.154 123.324 119.600 -0.717 0.000 2.271 129 M HA 0.625 5.105 4.480 -0.001 0.000 0.285 129 M C -2.543 173.498 176.300 -0.432 0.000 1.059 129 M CA -0.345 54.676 55.300 -0.465 0.000 0.940 129 M CB 1.673 34.149 32.600 -0.206 0.000 1.636 129 M HN 0.675 nan 8.290 nan 0.000 0.460 130 F N 3.957 123.895 119.950 -0.020 0.000 2.427 130 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 130 F C 0.640 176.320 175.800 -0.200 0.000 1.125 130 F CA -0.619 57.266 58.000 -0.192 0.000 0.989 130 F CB 1.217 39.996 39.000 -0.368 0.000 1.165 130 F HN 0.615 nan 8.300 nan 0.000 0.442 131 N N 1.656 120.349 118.700 -0.011 0.000 2.197 131 N HA 0.032 4.772 4.740 -0.001 0.000 0.201 131 N C -0.470 175.024 175.510 -0.026 0.000 1.148 131 N CA 0.279 53.340 53.050 0.018 0.000 0.883 131 N CB 0.913 39.423 38.487 0.038 0.000 1.012 131 N HN 0.664 nan 8.380 nan 0.000 0.507 132 Q N -0.192 119.518 119.800 -0.150 0.000 2.320 132 Q HA 0.334 4.673 4.340 -0.001 0.000 0.272 132 Q C -1.807 174.035 176.000 -0.263 0.000 1.023 132 Q CA -0.449 55.298 55.803 -0.093 0.000 0.855 132 Q CB 1.330 30.075 28.738 0.010 0.000 1.367 132 Q HN -0.142 nan 8.270 nan 0.000 0.406 133 F N 0.961 120.968 119.950 0.095 0.000 2.443 133 F HA 0.517 5.044 4.527 -0.000 0.000 0.335 133 F C 0.212 176.028 175.800 0.027 0.000 1.104 133 F CA -0.409 57.608 58.000 0.028 0.000 1.013 133 F CB 2.247 41.242 39.000 -0.007 0.000 1.136 133 F HN 0.368 nan 8.300 nan 0.000 0.470 134 S N 2.601 118.402 115.700 0.168 0.000 2.654 134 S HA 0.200 4.670 4.470 -0.001 0.000 0.283 134 S C 1.123 175.775 174.600 0.087 0.000 1.180 134 S CA -1.079 57.184 58.200 0.105 0.000 1.021 134 S CB 1.506 64.749 63.200 0.072 0.000 1.018 134 S HN 0.659 nan 8.310 nan 0.000 0.532 135 K N 0.968 121.405 120.400 0.061 0.000 2.211 135 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 135 K C -0.192 176.424 176.600 0.028 0.000 1.047 135 K CA 1.651 57.962 56.287 0.040 0.000 0.935 135 K CB -0.406 32.113 32.500 0.031 0.000 0.728 135 K HN 0.602 nan 8.250 nan 0.000 0.452 136 D N 1.020 121.437 120.400 0.027 0.000 2.513 136 D HA 0.059 4.698 4.640 -0.001 0.000 0.295 136 D C -1.197 175.112 176.300 0.014 0.000 1.202 136 D CA -0.368 53.640 54.000 0.014 0.000 0.849 136 D CB 0.595 41.398 40.800 0.006 0.000 1.116 136 D HN -0.034 nan 8.370 nan 0.000 0.502 137 Q N 2.162 121.974 119.800 0.021 0.000 2.452 137 Q HA 0.170 4.510 4.340 -0.001 0.000 0.230 137 Q C 0.756 176.750 176.000 -0.009 0.000 1.180 137 Q CA 0.140 55.956 55.803 0.021 0.000 0.914 137 Q CB 0.573 29.328 28.738 0.028 0.000 1.408 137 Q HN 0.281 nan 8.270 nan 0.000 0.520 138 K N 1.426 121.803 120.400 -0.038 0.000 2.442 138 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 138 K C 0.130 176.608 176.600 -0.203 0.000 1.042 138 K CA 1.183 57.401 56.287 -0.114 0.000 0.958 138 K CB 0.338 32.749 32.500 -0.148 0.000 0.766 138 K HN 0.600 nan 8.250 nan 0.000 0.474 139 D N 0.028 120.364 120.400 -0.106 0.000 2.342 139 D HA 0.040 4.680 4.640 -0.001 0.000 0.221 139 D C 0.160 176.416 176.300 -0.074 0.000 1.101 139 D CA 0.083 53.986 54.000 -0.163 0.000 0.837 139 D CB 0.030 40.818 40.800 -0.019 0.000 0.938 139 D HN 0.032 nan 8.370 nan 0.000 0.508 140 L N 0.246 121.478 121.223 0.014 0.000 2.370 140 L HA 0.497 4.837 4.340 -0.001 0.000 0.266 140 L C -0.500 176.421 176.870 0.085 0.000 1.002 140 L CA -1.093 53.780 54.840 0.055 0.000 0.818 140 L CB 2.667 44.735 42.059 0.016 0.000 1.325 140 L HN -0.186 nan 8.230 nan 0.000 0.418 141 I N 3.902 124.511 120.570 0.066 0.000 2.359 141 I HA 0.321 4.491 4.170 -0.001 0.000 0.284 141 I C -0.461 175.663 176.117 0.012 0.000 1.018 141 I CA -0.348 60.973 61.300 0.034 0.000 1.173 141 I CB 1.198 39.177 38.000 -0.035 0.000 1.326 141 I HN 0.304 nan 8.210 nan 0.000 0.462 142 L N 6.976 128.199 121.223 0.000 0.000 2.312 142 L HA 0.455 4.795 4.340 -0.001 0.000 0.281 142 L C -0.171 176.684 176.870 -0.026 0.000 1.070 142 L CA -0.437 54.390 54.840 -0.022 0.000 0.805 142 L CB 0.964 43.004 42.059 -0.032 0.000 1.174 142 L HN 0.573 nan 8.230 nan 0.000 0.434 143 Q N 1.391 121.170 119.800 -0.035 0.000 2.413 143 Q HA 0.602 4.942 4.340 -0.001 0.000 0.276 143 Q C 0.413 176.382 176.000 -0.052 0.000 1.099 143 Q CA -0.272 55.507 55.803 -0.041 0.000 0.814 143 Q CB 2.533 31.246 28.738 -0.041 0.000 1.379 143 Q HN 0.817 nan 8.270 nan 0.000 0.436 144 G N 2.051 110.821 108.800 -0.051 0.000 2.583 144 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.292 144 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.292 144 G C -0.062 174.810 174.900 -0.048 0.000 1.203 144 G CA 0.429 45.498 45.100 -0.053 0.000 0.987 144 G HN 0.749 nan 8.290 nan 0.000 0.554 145 D N 2.001 122.370 120.400 -0.051 0.000 2.340 145 D HA 0.436 5.076 4.640 -0.001 0.000 0.220 145 D C 1.416 177.686 176.300 -0.051 0.000 1.039 145 D CA 0.892 54.865 54.000 -0.046 0.000 0.866 145 D CB -0.227 40.548 40.800 -0.042 0.000 0.913 145 D HN 0.865 nan 8.370 nan 0.000 0.523 146 A N 1.084 123.867 122.820 -0.063 0.000 2.511 146 A HA 0.434 4.753 4.320 -0.001 0.000 0.242 146 A C 0.801 178.343 177.584 -0.071 0.000 1.069 146 A CA 0.123 52.113 52.037 -0.079 0.000 0.763 146 A CB 0.093 19.036 19.000 -0.095 0.000 1.001 146 A HN 0.176 nan 8.150 nan 0.000 0.498 147 T N -0.851 113.655 114.554 -0.080 0.000 2.883 147 T HA 0.803 5.152 4.350 -0.001 0.000 0.301 147 T C -0.398 174.252 174.700 -0.083 0.000 1.158 147 T CA -0.044 62.018 62.100 -0.063 0.000 1.007 147 T CB 1.611 70.455 68.868 -0.039 0.000 1.186 147 T HN 1.390 nan 8.240 nan 0.000 0.499 148 T N -2.343 112.182 114.554 -0.050 0.000 2.901 148 T HA 0.831 5.180 4.350 -0.001 0.000 0.293 148 T C 0.892 175.608 174.700 0.026 0.000 1.084 148 T CA -0.003 62.080 62.100 -0.027 0.000 1.008 148 T CB 1.337 70.206 68.868 0.002 0.000 1.170 148 T HN 2.053 nan 8.240 nan 0.000 0.509 149 G N 0.755 109.597 108.800 0.071 0.000 2.799 149 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.200 149 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.200 149 G C 0.286 175.227 174.900 0.068 0.000 1.206 149 G CA -0.114 45.028 45.100 0.070 0.000 0.827 149 G HN 1.121 nan 8.290 nan 0.000 0.511 150 T N 3.097 117.681 114.554 0.050 0.000 2.792 150 T HA 0.393 4.743 4.350 -0.001 0.000 0.286 150 T C 0.549 175.290 174.700 0.069 0.000 0.970 150 T CA 1.095 63.224 62.100 0.049 0.000 1.187 150 T CB 0.286 69.174 68.868 0.034 0.000 0.915 150 T HN 0.585 nan 8.240 nan 0.000 0.529 151 D N 2.363 122.805 120.400 0.069 0.000 2.983 151 D HA -0.227 4.412 4.640 -0.001 0.000 0.225 151 D C 1.174 177.541 176.300 0.112 0.000 1.174 151 D CA 1.423 55.471 54.000 0.080 0.000 0.831 151 D CB -1.480 39.366 40.800 0.077 0.000 1.104 151 D HN 1.174 nan 8.370 nan 0.000 0.421 152 G N -0.448 108.428 108.800 0.127 0.000 2.153 152 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.252 152 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.252 152 G C 0.198 175.282 174.900 0.306 0.000 0.994 152 G CA 0.577 45.785 45.100 0.180 0.000 0.698 152 G HN 0.480 nan 8.290 nan 0.000 0.521 153 N N -0.849 117.998 118.700 0.245 0.000 2.518 153 N HA 0.709 5.449 4.740 -0.001 0.000 0.284 153 N C -0.562 174.946 175.510 -0.004 0.000 1.230 153 N CA -0.726 52.470 53.050 0.244 0.000 0.941 153 N CB 1.644 40.215 38.487 0.139 0.000 1.219 153 N HN 0.331 nan 8.380 nan 0.000 0.560 154 L N 0.756 121.779 121.223 -0.333 0.000 2.298 154 L HA 0.384 4.724 4.340 -0.001 0.000 0.284 154 L C -0.671 176.040 176.870 -0.266 0.000 1.013 154 L CA -0.244 54.267 54.840 -0.548 0.000 0.824 154 L CB 0.775 42.113 42.059 -1.201 0.000 1.221 154 L HN 0.291 nan 8.230 nan 0.000 0.418 155 E N 6.164 126.266 120.200 -0.164 0.000 2.035 155 E HA 0.186 4.535 4.350 -0.001 0.000 0.271 155 E C 0.854 177.390 176.600 -0.107 0.000 0.953 155 E CA -0.171 56.174 56.400 -0.092 0.000 0.777 155 E CB 1.498 31.170 29.700 -0.046 0.000 1.104 155 E HN 0.791 nan 8.360 nan 0.000 0.408 156 L N 1.420 122.576 121.223 -0.113 0.000 2.083 156 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 156 L C 1.396 178.220 176.870 -0.077 0.000 1.083 156 L CA 1.257 56.029 54.840 -0.114 0.000 0.752 156 L CB -0.342 41.641 42.059 -0.127 0.000 0.899 156 L HN 0.395 nan 8.230 nan 0.000 0.433 157 T N -3.332 111.192 114.554 -0.051 0.000 2.942 157 T HA 0.449 4.799 4.350 -0.001 0.000 0.289 157 T C -0.191 174.494 174.700 -0.026 0.000 1.044 157 T CA -0.984 61.094 62.100 -0.037 0.000 1.023 157 T CB 2.085 70.939 68.868 -0.024 0.000 1.123 157 T HN -0.128 nan 8.240 nan 0.000 0.512 158 R N 0.457 120.943 120.500 -0.023 0.000 2.502 158 R HA 0.407 4.747 4.340 -0.001 0.000 0.292 158 R C -1.063 175.234 176.300 -0.006 0.000 0.998 158 R CA 0.218 56.308 56.100 -0.016 0.000 1.056 158 R CB -0.437 29.852 30.300 -0.018 0.000 0.939 158 R HN 0.569 nan 8.270 nan 0.000 0.411 159 V N 5.003 124.916 119.914 -0.003 0.000 2.531 159 V HA 0.294 4.413 4.120 -0.001 0.000 0.301 159 V C -0.104 175.992 176.094 0.004 0.000 1.034 159 V CA -0.668 61.635 62.300 0.006 0.000 0.865 159 V CB 1.811 33.640 31.823 0.010 0.000 0.995 159 V HN 1.048 nan 8.190 nan 0.000 0.424 160 S N 3.426 119.130 115.700 0.006 0.000 2.617 160 S HA 0.200 4.669 4.470 -0.001 0.000 0.259 160 S C 1.391 175.995 174.600 0.008 0.000 1.301 160 S CA 0.133 58.336 58.200 0.005 0.000 0.984 160 S CB 1.021 64.225 63.200 0.005 0.000 0.954 160 S HN 0.621 nan 8.310 nan 0.000 0.572 161 S N 1.993 117.697 115.700 0.006 0.000 2.374 161 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 161 S C 1.613 176.219 174.600 0.011 0.000 1.037 161 S CA 1.799 60.004 58.200 0.008 0.000 1.024 161 S CB -0.965 62.238 63.200 0.006 0.000 0.861 161 S HN 0.947 nan 8.310 nan 0.000 0.456 162 N N 0.825 119.532 118.700 0.011 0.000 2.521 162 N HA 0.201 4.940 4.740 -0.001 0.000 0.188 162 N C 0.972 176.491 175.510 0.016 0.000 1.146 162 N CA 0.837 53.895 53.050 0.013 0.000 0.893 162 N CB -0.461 38.033 38.487 0.012 0.000 0.975 162 N HN 0.391 nan 8.380 nan 0.000 0.451 163 G N -1.584 107.226 108.800 0.017 0.000 2.176 163 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 163 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 163 G C -0.204 174.710 174.900 0.023 0.000 0.979 163 G CA 0.223 45.336 45.100 0.021 0.000 0.641 163 G HN 0.417 nan 8.290 nan 0.000 0.530 164 S N 3.109 118.821 115.700 0.020 0.000 2.523 164 S HA 0.551 5.021 4.470 -0.001 0.000 0.275 164 S C -1.642 172.971 174.600 0.021 0.000 1.281 164 S CA -0.683 57.530 58.200 0.022 0.000 1.050 164 S CB 1.916 65.127 63.200 0.019 0.000 0.937 164 S HN 0.398 nan 8.310 nan 0.000 0.492 165 P HA 0.132 nan 4.420 nan 0.000 0.271 165 P C -0.981 176.330 177.300 0.019 0.000 1.218 165 P CA -0.469 62.647 63.100 0.026 0.000 0.780 165 P CB 0.561 32.284 31.700 0.038 0.000 0.901 166 Q N 0.685 120.491 119.800 0.009 0.000 2.257 166 Q HA 0.541 4.881 4.340 -0.001 0.000 0.262 166 Q C 0.666 176.663 176.000 -0.006 0.000 0.997 166 Q CA -0.553 55.250 55.803 0.000 0.000 0.873 166 Q CB 1.766 30.500 28.738 -0.007 0.000 1.312 166 Q HN 0.569 nan 8.270 nan 0.000 0.450 167 G N -0.207 108.583 108.800 -0.016 0.000 2.557 167 G HA2 0.312 4.272 3.960 -0.001 0.000 0.292 167 G HA3 0.312 4.272 3.960 -0.001 0.000 0.292 167 G C -0.318 174.557 174.900 -0.041 0.000 1.237 167 G CA -0.413 44.667 45.100 -0.033 0.000 0.978 167 G HN 0.630 nan 8.290 nan 0.000 0.498 168 S N -1.648 114.019 115.700 -0.055 0.000 3.559 168 S HA -0.163 4.307 4.470 -0.001 0.000 0.369 168 S C 0.376 174.950 174.600 -0.043 0.000 0.987 168 S CA 1.028 59.196 58.200 -0.053 0.000 1.187 168 S CB -1.402 61.765 63.200 -0.054 0.000 0.914 168 S HN 1.065 nan 8.310 nan 0.000 0.480 169 S N -0.440 115.237 115.700 -0.039 0.000 2.566 169 S HA 0.859 5.328 4.470 -0.001 0.000 0.298 169 S C -0.692 173.882 174.600 -0.044 0.000 1.083 169 S CA -0.192 57.986 58.200 -0.038 0.000 0.978 169 S CB 2.186 65.368 63.200 -0.030 0.000 1.073 169 S HN 0.893 nan 8.310 nan 0.000 0.491 170 V N 2.424 122.306 119.914 -0.052 0.000 2.891 170 V HA 0.898 5.017 4.120 -0.001 0.000 0.304 170 V C -0.397 175.653 176.094 -0.073 0.000 1.171 170 V CA 0.480 62.740 62.300 -0.067 0.000 0.943 170 V CB 1.527 33.305 31.823 -0.075 0.000 1.037 170 V HN 1.239 nan 8.190 nan 0.000 0.427 171 G N 5.523 114.271 108.800 -0.086 0.000 2.703 171 G HA2 0.780 4.740 3.960 -0.001 0.000 0.294 171 G HA3 0.780 4.740 3.960 -0.001 0.000 0.294 171 G C -1.746 173.095 174.900 -0.099 0.000 1.451 171 G CA -0.863 44.185 45.100 -0.086 0.000 0.869 171 G HN 0.840 nan 8.290 nan 0.000 0.516 172 R N -0.543 119.908 120.500 -0.082 0.000 2.799 172 R HA 0.841 5.180 4.340 -0.001 0.000 0.270 172 R C -1.139 175.136 176.300 -0.041 0.000 1.010 172 R CA -1.044 55.026 56.100 -0.050 0.000 0.916 172 R CB 2.524 32.824 30.300 0.001 0.000 1.228 172 R HN 0.925 nan 8.270 nan 0.000 0.469 173 A N 1.762 124.558 122.820 -0.041 0.000 2.381 173 A HA 0.656 4.976 4.320 -0.001 0.000 0.299 173 A C -1.502 176.105 177.584 0.038 0.000 1.049 173 A CA -0.594 51.426 52.037 -0.028 0.000 0.715 173 A CB 0.951 19.890 19.000 -0.101 0.000 1.222 173 A HN 0.372 nan 8.150 nan 0.000 0.428 174 L N 1.931 123.213 121.223 0.099 0.000 2.362 174 L HA 0.590 4.929 4.340 -0.001 0.000 0.271 174 L C -0.236 176.751 176.870 0.195 0.000 1.002 174 L CA -0.392 54.520 54.840 0.120 0.000 0.818 174 L CB 1.410 43.478 42.059 0.015 0.000 1.298 174 L HN 0.690 nan 8.230 nan 0.000 0.420 175 F N 0.940 120.924 119.950 0.056 0.000 2.529 175 F HA 0.057 4.584 4.527 -0.001 0.000 0.365 175 F C 1.118 176.888 175.800 -0.050 0.000 1.102 175 F CA 0.103 58.021 58.000 -0.138 0.000 1.271 175 F CB 0.478 39.176 39.000 -0.503 0.000 1.120 175 F HN 0.500 nan 8.300 nan 0.000 0.579 176 Y N 4.202 124.003 120.300 -0.832 0.000 2.128 176 Y HA -0.038 4.512 4.550 -0.001 0.000 0.284 176 Y C 1.341 176.978 175.900 -0.438 0.000 1.154 176 Y CA 1.584 59.340 58.100 -0.573 0.000 1.149 176 Y CB -0.501 37.623 38.460 -0.559 0.000 0.976 176 Y HN 0.591 nan 8.280 nan 0.000 0.505 177 A N 1.052 123.629 122.820 -0.406 0.000 2.409 177 A HA 0.337 4.657 4.320 -0.001 0.000 0.262 177 A C -2.389 175.278 177.584 0.137 0.000 1.113 177 A CA -1.336 50.693 52.037 -0.013 0.000 0.790 177 A CB -0.355 18.750 19.000 0.174 0.000 1.046 177 A HN 0.169 nan 8.150 nan 0.000 0.496 178 P HA 0.310 nan 4.420 nan 0.000 0.272 178 P C -0.832 176.718 177.300 0.418 0.000 1.230 178 P CA -0.119 63.109 63.100 0.214 0.000 0.788 178 P CB 0.770 32.551 31.700 0.135 0.000 0.949 179 V N 1.605 121.748 119.914 0.381 0.000 2.540 179 V HA 0.205 4.324 4.120 -0.001 0.000 0.302 179 V C -0.076 176.051 176.094 0.055 0.000 1.035 179 V CA -0.485 61.988 62.300 0.288 0.000 0.873 179 V CB 1.324 33.267 31.823 0.200 0.000 0.992 179 V HN 0.566 nan 8.190 nan 0.000 0.428 180 H N 3.606 122.402 119.070 -0.456 0.000 3.008 180 H HA 0.250 4.806 4.556 -0.001 0.000 0.268 180 H C 0.862 175.931 175.328 -0.432 0.000 1.323 180 H CA -0.519 54.881 56.048 -1.079 0.000 1.401 180 H CB 0.899 29.855 29.762 -1.344 0.000 1.556 180 H HN 0.667 nan 8.280 nan 0.000 0.502 181 I N 5.875 126.365 120.570 -0.134 0.000 2.439 181 I HA -0.070 4.100 4.170 -0.001 0.000 0.251 181 I C 0.057 176.267 176.117 0.155 0.000 1.139 181 I CA 0.658 61.993 61.300 0.059 0.000 1.438 181 I CB 0.076 38.153 38.000 0.128 0.000 1.085 181 I HN 0.563 nan 8.210 nan 0.000 0.427 182 W N -0.025 121.220 121.300 -0.093 0.000 3.146 182 W HA 0.567 5.227 4.660 -0.001 0.000 0.319 182 W C -1.343 175.062 176.519 -0.190 0.000 1.258 182 W CA -0.830 56.459 57.345 -0.093 0.000 1.189 182 W CB 0.573 30.040 29.460 0.011 0.000 1.412 182 W HN -0.095 nan 8.180 nan 0.000 0.567 183 E N 1.302 121.623 120.200 0.201 0.000 2.313 183 E HA 0.194 4.543 4.350 -0.001 0.000 0.280 183 E C -0.021 176.769 176.600 0.317 0.000 0.898 183 E CA -0.158 56.265 56.400 0.037 0.000 0.803 183 E CB 2.628 32.157 29.700 -0.286 0.000 1.286 183 E HN 0.460 nan 8.360 nan 0.000 0.401 184 S N 2.264 118.251 115.700 0.477 0.000 2.407 184 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 184 S C 1.002 175.702 174.600 0.166 0.000 1.036 184 S CA 1.883 60.273 58.200 0.317 0.000 1.013 184 S CB -0.010 63.376 63.200 0.311 0.000 0.820 184 S HN 0.450 nan 8.310 nan 0.000 0.476 185 S N 1.253 117.031 115.700 0.129 0.000 2.677 185 S HA 0.613 5.083 4.470 -0.001 0.000 0.246 185 S C -0.081 174.556 174.600 0.062 0.000 1.005 185 S CA 0.061 58.313 58.200 0.087 0.000 1.062 185 S CB 0.287 63.534 63.200 0.079 0.000 0.778 185 S HN 0.598 nan 8.310 nan 0.000 0.461 186 A N 0.330 123.185 122.820 0.058 0.000 2.355 186 A HA 0.671 4.991 4.320 -0.001 0.000 0.317 186 A C 0.835 178.430 177.584 0.017 0.000 1.094 186 A CA -0.618 51.434 52.037 0.026 0.000 0.764 186 A CB 1.032 20.031 19.000 -0.001 0.000 1.230 186 A HN 0.145 nan 8.150 nan 0.000 0.448 187 V N 1.660 121.562 119.914 -0.020 0.000 2.488 187 V HA 0.011 4.131 4.120 -0.001 0.000 0.246 187 V C 0.429 176.483 176.094 -0.066 0.000 1.046 187 V CA 1.363 63.626 62.300 -0.062 0.000 1.053 187 V CB -0.151 31.562 31.823 -0.183 0.000 0.679 187 V HN 0.600 nan 8.190 nan 0.000 0.458 188 V N -0.542 119.334 119.914 -0.063 0.000 2.733 188 V HA 0.846 4.966 4.120 -0.001 0.000 0.306 188 V C -0.612 175.468 176.094 -0.023 0.000 1.084 188 V CA -0.295 61.972 62.300 -0.055 0.000 0.905 188 V CB 1.587 33.361 31.823 -0.082 0.000 1.010 188 V HN 0.249 nan 8.190 nan 0.000 0.424 189 A N 3.332 126.157 122.820 0.009 0.000 2.414 189 A HA 1.048 5.367 4.320 -0.001 0.000 0.306 189 A C -0.386 177.247 177.584 0.081 0.000 1.054 189 A CA -0.066 52.009 52.037 0.063 0.000 0.724 189 A CB 2.097 21.178 19.000 0.136 0.000 1.267 189 A HN 1.609 nan 8.150 nan 0.000 0.418 190 S N 0.256 116.017 115.700 0.102 0.000 2.595 190 S HA 0.865 5.335 4.470 -0.001 0.000 0.270 190 S C -0.955 173.721 174.600 0.126 0.000 1.145 190 S CA -0.516 57.723 58.200 0.064 0.000 0.825 190 S CB 1.020 64.180 63.200 -0.066 0.000 1.107 190 S HN 2.046 nan 8.310 nan 0.000 0.461 191 F N -0.907 119.058 119.950 0.025 0.000 2.668 191 F HA 0.906 5.433 4.527 -0.001 0.000 0.309 191 F C -1.107 174.599 175.800 -0.156 0.000 1.117 191 F CA -0.684 57.224 58.000 -0.153 0.000 0.951 191 F CB 1.347 40.308 39.000 -0.065 0.000 1.323 191 F HN 0.977 nan 8.300 nan 0.000 0.451 192 E N 1.627 121.807 120.200 -0.032 0.000 2.366 192 E HA 0.782 5.132 4.350 -0.001 0.000 0.278 192 E C -2.078 174.500 176.600 -0.037 0.000 0.923 192 E CA -1.134 55.246 56.400 -0.034 0.000 0.761 192 E CB 2.424 32.090 29.700 -0.057 0.000 1.231 192 E HN 1.259 nan 8.360 nan 0.000 0.443 193 A N 2.119 124.969 122.820 0.051 0.000 2.515 193 A HA 0.792 5.111 4.320 -0.001 0.000 0.298 193 A C -1.148 176.551 177.584 0.193 0.000 1.059 193 A CA -0.509 51.572 52.037 0.074 0.000 0.698 193 A CB 2.294 21.110 19.000 -0.307 0.000 1.289 193 A HN 0.459 nan 8.150 nan 0.000 0.404 194 T N 1.458 116.195 114.554 0.305 0.000 2.956 194 T HA 0.716 5.066 4.350 -0.001 0.000 0.312 194 T C -1.191 173.806 174.700 0.496 0.000 1.151 194 T CA -0.220 62.044 62.100 0.274 0.000 1.024 194 T CB 1.003 69.940 68.868 0.114 0.000 1.140 194 T HN 1.333 nan 8.240 nan 0.000 0.473 195 F N -0.703 119.419 119.950 0.287 0.000 2.641 195 F HA 0.768 5.294 4.527 -0.001 0.000 0.308 195 F C -0.480 175.498 175.800 0.297 0.000 1.105 195 F CA -1.112 57.094 58.000 0.344 0.000 0.964 195 F CB 0.967 40.147 39.000 0.299 0.000 1.294 195 F HN 0.550 nan 8.300 nan 0.000 0.442 196 T N 0.921 115.756 114.554 0.468 0.000 2.823 196 T HA 0.821 5.170 4.350 -0.001 0.000 0.279 196 T C -0.928 174.025 174.700 0.422 0.000 0.998 196 T CA -0.522 61.716 62.100 0.229 0.000 0.994 196 T CB 1.416 70.352 68.868 0.113 0.000 0.960 196 T HN 0.926 nan 8.240 nan 0.000 0.448 197 F N 1.105 121.200 119.950 0.242 0.000 2.620 197 F HA 0.875 5.402 4.527 -0.001 0.000 0.320 197 F C -1.645 174.283 175.800 0.213 0.000 1.069 197 F CA -1.935 56.222 58.000 0.262 0.000 0.953 197 F CB 1.525 40.731 39.000 0.344 0.000 1.322 197 F HN 0.593 nan 8.300 nan 0.000 0.479 198 L N 3.155 124.599 121.223 0.369 0.000 2.471 198 L HA 0.583 4.922 4.340 -0.001 0.000 0.263 198 L C -1.647 175.417 176.870 0.325 0.000 0.985 198 L CA -0.648 54.352 54.840 0.268 0.000 0.868 198 L CB 1.163 43.323 42.059 0.168 0.000 1.203 198 L HN 0.690 nan 8.230 nan 0.000 0.429 199 I N 5.044 125.854 120.570 0.400 0.000 2.330 199 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 199 I C -0.230 176.010 176.117 0.205 0.000 1.001 199 I CA -0.430 61.060 61.300 0.316 0.000 1.193 199 I CB 1.243 39.481 38.000 0.397 0.000 1.345 199 I HN 0.539 nan 8.210 nan 0.000 0.461 200 K N 5.012 125.497 120.400 0.143 0.000 2.422 200 K HA 0.671 4.991 4.320 -0.001 0.000 0.251 200 K C -1.385 175.259 176.600 0.074 0.000 0.933 200 K CA -0.379 55.963 56.287 0.092 0.000 0.798 200 K CB 2.262 34.809 32.500 0.078 0.000 1.238 200 K HN 0.543 nan 8.250 nan 0.000 0.428 201 S N 3.395 119.126 115.700 0.051 0.000 2.536 201 S HA 0.475 4.945 4.470 -0.001 0.000 0.271 201 S C -2.153 172.462 174.600 0.025 0.000 1.134 201 S CA -1.366 56.861 58.200 0.045 0.000 0.897 201 S CB 1.583 64.814 63.200 0.052 0.000 1.094 201 S HN 0.632 nan 8.310 nan 0.000 0.473 202 P HA 0.052 nan 4.420 nan 0.000 0.216 202 P C 0.028 177.332 177.300 0.006 0.000 1.156 202 P CA 0.803 63.914 63.100 0.018 0.000 0.855 202 P CB -0.598 31.118 31.700 0.027 0.000 0.786 203 D N 0.368 120.780 120.400 0.020 0.000 2.363 203 D HA 0.009 4.649 4.640 -0.001 0.000 0.240 203 D C 1.317 177.575 176.300 -0.071 0.000 1.236 203 D CA -0.097 53.903 54.000 0.000 0.000 0.927 203 D CB -0.044 40.790 40.800 0.056 0.000 1.150 203 D HN 0.011 nan 8.370 nan 0.000 0.458 204 S N -1.600 114.009 115.700 -0.151 0.000 2.489 204 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 204 S C 0.375 174.686 174.600 -0.482 0.000 0.995 204 S CA 0.188 58.203 58.200 -0.309 0.000 0.934 204 S CB -0.351 62.615 63.200 -0.391 0.000 0.771 204 S HN 0.541 nan 8.310 nan 0.000 0.522 205 H N 2.875 121.839 119.070 -0.176 0.000 2.645 205 H HA 0.452 5.008 4.556 -0.001 0.000 0.257 205 H C -2.801 172.451 175.328 -0.126 0.000 1.269 205 H CA -2.105 53.822 56.048 -0.203 0.000 1.409 205 H CB 0.899 30.403 29.762 -0.430 0.000 1.434 205 H HN 0.389 nan 8.280 nan 0.000 0.505 206 P HA 0.361 nan 4.420 nan 0.000 0.272 206 P C -0.512 176.910 177.300 0.202 0.000 1.230 206 P CA -0.258 62.915 63.100 0.121 0.000 0.788 206 P CB 1.792 33.544 31.700 0.087 0.000 0.949 207 A N 1.151 124.070 122.820 0.166 0.000 2.608 207 A HA 0.445 4.765 4.320 -0.001 0.000 0.292 207 A C -0.534 177.110 177.584 0.099 0.000 1.066 207 A CA -0.405 51.723 52.037 0.152 0.000 0.676 207 A CB 0.584 19.591 19.000 0.013 0.000 1.277 207 A HN 0.388 nan 8.150 nan 0.000 0.413 208 D N -0.626 119.826 120.400 0.087 0.000 2.454 208 D HA 0.453 5.093 4.640 -0.001 0.000 0.214 208 D C 0.635 177.020 176.300 0.141 0.000 1.088 208 D CA 1.469 55.544 54.000 0.125 0.000 0.855 208 D CB 1.052 41.899 40.800 0.078 0.000 1.025 208 D HN 1.327 nan 8.370 nan 0.000 0.502 209 G N -0.130 108.736 108.800 0.110 0.000 2.369 209 G HA2 0.177 4.136 3.960 -0.001 0.000 0.307 209 G HA3 0.177 4.136 3.960 -0.001 0.000 0.307 209 G C -1.713 173.208 174.900 0.035 0.000 1.327 209 G CA -0.983 44.179 45.100 0.103 0.000 0.963 209 G HN 0.016 nan 8.290 nan 0.000 0.590 210 I N 0.179 120.746 120.570 -0.005 0.000 2.730 210 I HA 0.773 4.943 4.170 -0.001 0.000 0.298 210 I C 0.255 176.335 176.117 -0.063 0.000 1.089 210 I CA -0.971 60.288 61.300 -0.069 0.000 1.041 210 I CB 2.237 40.170 38.000 -0.111 0.000 1.235 210 I HN 1.180 nan 8.210 nan 0.000 0.423 211 A N 4.016 126.790 122.820 -0.077 0.000 2.549 211 A HA 0.706 5.025 4.320 -0.001 0.000 0.297 211 A C -1.660 175.940 177.584 0.027 0.000 1.061 211 A CA -0.404 51.642 52.037 0.015 0.000 0.690 211 A CB 1.534 20.548 19.000 0.023 0.000 1.287 211 A HN 0.556 nan 8.150 nan 0.000 0.402 212 F N 2.953 122.922 119.950 0.032 0.000 2.420 212 F HA 0.773 5.299 4.527 -0.001 0.000 0.342 212 F C -0.776 175.121 175.800 0.162 0.000 1.113 212 F CA -1.319 56.686 58.000 0.009 0.000 1.059 212 F CB 0.746 39.871 39.000 0.209 0.000 1.128 212 F HN 0.611 nan 8.300 nan 0.000 0.475 213 F N 5.090 124.483 119.950 -0.929 0.000 2.629 213 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 213 F C -1.948 173.421 175.800 -0.718 0.000 1.081 213 F CA -1.560 56.053 58.000 -0.645 0.000 0.954 213 F CB 1.343 40.118 39.000 -0.376 0.000 1.337 213 F HN 0.278 nan 8.300 nan 0.000 0.474 214 I N 2.303 122.705 120.570 -0.280 0.000 2.533 214 I HA 0.633 4.803 4.170 -0.001 0.000 0.290 214 I C -0.768 175.360 176.117 0.017 0.000 1.056 214 I CA -0.509 60.633 61.300 -0.264 0.000 1.057 214 I CB 2.200 40.083 38.000 -0.194 0.000 1.240 214 I HN 0.944 nan 8.210 nan 0.000 0.423 215 S N 3.776 119.492 115.700 0.026 0.000 2.752 215 S HA 0.469 4.939 4.470 -0.001 0.000 0.284 215 S C -1.104 173.535 174.600 0.064 0.000 1.189 215 S CA -1.158 57.100 58.200 0.095 0.000 0.835 215 S CB 1.367 64.677 63.200 0.183 0.000 1.192 215 S HN 0.644 nan 8.310 nan 0.000 0.506 216 N N 1.057 119.795 118.700 0.064 0.000 2.395 216 N HA 0.048 4.787 4.740 -0.001 0.000 0.246 216 N C 1.741 177.272 175.510 0.036 0.000 1.246 216 N CA 0.136 53.219 53.050 0.056 0.000 0.879 216 N CB 0.192 38.706 38.487 0.045 0.000 1.098 216 N HN 0.905 nan 8.380 nan 0.000 0.444 217 I N -1.762 118.824 120.570 0.028 0.000 2.315 217 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 217 I C 0.746 176.840 176.117 -0.039 0.000 1.125 217 I CA 1.673 62.968 61.300 -0.009 0.000 1.392 217 I CB -0.462 37.524 38.000 -0.023 0.000 1.065 217 I HN 0.449 nan 8.210 nan 0.000 0.424 218 D N 1.411 121.793 120.400 -0.031 0.000 2.460 218 D HA 0.058 4.697 4.640 -0.001 0.000 0.229 218 D C 0.655 176.936 176.300 -0.032 0.000 1.170 218 D CA -0.184 53.790 54.000 -0.044 0.000 0.827 218 D CB -0.092 40.681 40.800 -0.044 0.000 0.973 218 D HN 0.281 nan 8.370 nan 0.000 0.496 219 S N -0.258 115.434 115.700 -0.013 0.000 2.560 219 S HA 0.293 4.763 4.470 -0.001 0.000 0.284 219 S C -0.091 174.491 174.600 -0.031 0.000 1.327 219 S CA -0.135 58.057 58.200 -0.013 0.000 1.055 219 S CB 0.493 63.713 63.200 0.034 0.000 0.868 219 S HN 0.225 nan 8.310 nan 0.000 0.506 220 S N 2.996 118.657 115.700 -0.063 0.000 2.599 220 S HA 0.502 4.971 4.470 -0.001 0.000 0.287 220 S C -0.495 174.034 174.600 -0.118 0.000 1.105 220 S CA -0.764 57.392 58.200 -0.075 0.000 0.899 220 S CB 0.991 64.154 63.200 -0.061 0.000 1.100 220 S HN 0.758 nan 8.310 nan 0.000 0.482 221 I N 3.089 123.586 120.570 -0.120 0.000 2.662 221 I HA 0.105 4.275 4.170 -0.001 0.000 0.285 221 I C -2.199 173.845 176.117 -0.121 0.000 1.161 221 I CA -1.212 59.998 61.300 -0.150 0.000 1.415 221 I CB 0.057 37.983 38.000 -0.123 0.000 1.385 221 I HN 0.297 nan 8.210 nan 0.000 0.552 222 P HA 0.061 nan 4.420 nan 0.000 0.271 222 P C -0.642 176.617 177.300 -0.068 0.000 1.220 222 P CA -0.188 62.859 63.100 -0.089 0.000 0.768 222 P CB 0.484 32.133 31.700 -0.086 0.000 0.848 223 S N 2.577 118.246 115.700 -0.051 0.000 2.575 223 S HA 0.260 4.729 4.470 -0.001 0.000 0.295 223 S C 1.583 176.161 174.600 -0.036 0.000 1.267 223 S CA 0.802 58.977 58.200 -0.042 0.000 1.074 223 S CB -0.611 62.570 63.200 -0.033 0.000 0.829 223 S HN 0.943 nan 8.310 nan 0.000 0.497 224 G N 2.410 111.187 108.800 -0.038 0.000 2.148 224 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.254 224 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.254 224 G C 0.501 175.381 174.900 -0.032 0.000 0.981 224 G CA 0.261 45.341 45.100 -0.033 0.000 0.670 224 G HN 1.267 nan 8.290 nan 0.000 0.528 225 S N 0.393 116.067 115.700 -0.043 0.000 2.871 225 S HA 0.424 4.894 4.470 -0.001 0.000 0.254 225 S C 1.100 175.674 174.600 -0.044 0.000 1.088 225 S CA 0.776 58.951 58.200 -0.041 0.000 1.166 225 S CB -0.385 62.773 63.200 -0.069 0.000 0.826 225 S HN 1.341 nan 8.310 nan 0.000 0.471 226 T N -2.102 112.428 114.554 -0.039 0.000 2.771 226 T HA 0.684 5.033 4.350 -0.001 0.000 0.290 226 T C 1.296 175.979 174.700 -0.028 0.000 1.005 226 T CA -0.086 61.990 62.100 -0.041 0.000 0.944 226 T CB 0.126 68.966 68.868 -0.045 0.000 1.147 226 T HN 1.168 nan 8.240 nan 0.000 0.534 227 G N 1.659 110.439 108.800 -0.033 0.000 2.611 227 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.301 227 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.301 227 G C 0.882 175.792 174.900 0.016 0.000 1.233 227 G CA 0.984 46.068 45.100 -0.027 0.000 0.993 227 G HN 1.235 nan 8.290 nan 0.000 0.553 228 R N 0.770 121.295 120.500 0.042 0.000 2.241 228 R HA 0.133 4.472 4.340 -0.001 0.000 0.224 228 R C 2.340 178.691 176.300 0.086 0.000 1.101 228 R CA 1.825 57.979 56.100 0.089 0.000 0.995 228 R CB -0.418 29.945 30.300 0.105 0.000 0.870 228 R HN 0.514 nan 8.270 nan 0.000 0.463 229 L N 1.120 122.382 121.223 0.065 0.000 2.554 229 L HA 0.115 4.455 4.340 -0.001 0.000 0.226 229 L C 0.802 177.717 176.870 0.075 0.000 1.137 229 L CA 0.151 55.050 54.840 0.098 0.000 0.863 229 L CB -0.334 41.766 42.059 0.068 0.000 0.985 229 L HN 0.206 nan 8.230 nan 0.000 0.451 230 L N 0.458 121.697 121.223 0.028 0.000 4.111 230 L HA -0.320 4.020 4.340 -0.001 0.000 0.428 230 L C 1.243 178.039 176.870 -0.124 0.000 1.149 230 L CA 0.432 55.257 54.840 -0.026 0.000 0.981 230 L CB -2.444 39.619 42.059 0.006 0.000 1.914 230 L HN 0.559 nan 8.230 nan 0.000 1.016 231 G N -1.185 107.536 108.800 -0.132 0.000 2.166 231 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 231 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 231 G C 0.670 175.351 174.900 -0.365 0.000 0.986 231 G CA 0.665 45.639 45.100 -0.209 0.000 0.683 231 G HN 0.458 nan 8.290 nan 0.000 0.527 232 L N -2.343 118.633 121.223 -0.411 0.000 2.467 232 L HA 0.481 4.821 4.340 -0.001 0.000 0.213 232 L C 0.758 177.083 176.870 -0.908 0.000 1.053 232 L CA 0.209 54.579 54.840 -0.784 0.000 0.847 232 L CB 0.176 41.654 42.059 -0.969 0.000 1.075 232 L HN 0.138 nan 8.230 nan 0.000 0.479 233 F N -0.323 119.550 119.950 -0.129 0.000 2.561 233 F HA 0.400 4.926 4.527 -0.001 0.000 0.321 233 F C -1.630 174.128 175.800 -0.070 0.000 1.065 233 F CA -2.034 55.914 58.000 -0.087 0.000 0.934 233 F CB 0.688 39.651 39.000 -0.061 0.000 1.215 233 F HN -0.309 nan 8.300 nan 0.000 0.471 234 P HA 0.012 nan 4.420 nan 0.000 0.227 234 P C -0.749 176.584 177.300 0.055 0.000 1.161 234 P CA 1.044 64.178 63.100 0.057 0.000 0.788 234 P CB 0.314 32.037 31.700 0.038 0.000 0.822 235 D N -2.076 118.370 120.400 0.077 0.000 2.664 235 D HA 0.448 5.088 4.640 -0.001 0.000 0.292 235 D C -0.174 176.130 176.300 0.007 0.000 1.214 235 D CA -0.948 53.071 54.000 0.032 0.000 0.932 235 D CB 0.023 40.830 40.800 0.012 0.000 1.420 235 D HN -0.172 nan 8.370 nan 0.000 0.471 236 A N -0.406 122.401 122.820 -0.022 0.000 2.379 236 A HA 0.202 4.522 4.320 -0.001 0.000 0.236 236 A C 0.354 177.883 177.584 -0.091 0.000 1.272 236 A CA -0.359 51.642 52.037 -0.059 0.000 0.886 236 A CB -1.354 17.627 19.000 -0.032 0.000 0.962 236 A HN 0.485 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667