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 3gj8_1_C DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGES EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TTAL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.588 176.600 -0.020 0.000 1.382 6 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 6 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 7 P HA 0.013 nan 4.420 nan 0.000 0.269 7 P C -0.734 176.534 177.300 -0.054 0.000 1.252 7 P CA -0.134 62.942 63.100 -0.039 0.000 0.780 7 P CB 0.226 31.903 31.700 -0.039 0.000 0.829 8 Q N 1.193 120.955 119.800 -0.062 0.000 2.332 8 Q HA 0.263 4.601 4.340 -0.004 0.000 0.263 8 Q C -0.707 175.210 176.000 -0.137 0.000 0.979 8 Q CA -0.756 54.998 55.803 -0.081 0.000 0.885 8 Q CB 0.605 29.300 28.738 -0.072 0.000 1.218 8 Q HN 0.147 nan 8.270 nan 0.000 0.405 9 V N 4.241 124.058 119.914 -0.163 0.000 2.408 9 V HA 0.137 4.255 4.120 -0.004 0.000 0.267 9 V C 0.073 175.910 176.094 -0.429 0.000 1.047 9 V CA -0.048 62.075 62.300 -0.294 0.000 0.937 9 V CB 0.192 31.892 31.823 -0.206 0.000 0.999 9 V HN 0.909 nan 8.190 nan 0.000 0.472 10 Q N 4.351 123.776 119.800 -0.625 0.000 2.416 10 Q HA 0.755 5.093 4.340 -0.004 0.000 0.281 10 Q C -2.015 173.506 176.000 -0.799 0.000 1.067 10 Q CA -0.842 54.629 55.803 -0.554 0.000 0.809 10 Q CB 2.646 31.243 28.738 -0.235 0.000 1.418 10 Q HN 0.409 nan 8.270 nan 0.000 0.411 11 F N 0.329 120.224 119.950 -0.091 0.000 2.561 11 F HA 0.410 4.935 4.527 -0.003 0.000 0.313 11 F C -0.295 175.575 175.800 0.116 0.000 1.126 11 F CA -0.856 57.142 58.000 -0.005 0.000 0.918 11 F CB 2.386 41.371 39.000 -0.026 0.000 1.199 11 F HN 0.541 nan 8.300 nan 0.000 0.444 12 K N 4.122 124.682 120.400 0.266 0.000 2.349 12 K HA 0.508 4.826 4.320 -0.004 0.000 0.288 12 K C -1.377 175.333 176.600 0.183 0.000 1.058 12 K CA -0.254 56.144 56.287 0.184 0.000 0.953 12 K CB 0.586 33.060 32.500 -0.043 0.000 0.997 12 K HN 0.819 nan 8.250 nan 0.000 0.477 13 L N 6.391 127.769 121.223 0.258 0.000 2.325 13 L HA 0.380 4.718 4.340 -0.004 0.000 0.281 13 L C -0.838 176.116 176.870 0.141 0.000 1.004 13 L CA -0.982 53.998 54.840 0.234 0.000 0.823 13 L CB 1.574 43.857 42.059 0.373 0.000 1.236 13 L HN 0.538 nan 8.230 nan 0.000 0.415 14 V N 3.143 123.082 119.914 0.041 0.000 2.481 14 V HA 0.532 4.650 4.120 -0.004 0.000 0.286 14 V C -0.593 175.603 176.094 0.172 0.000 1.042 14 V CA -0.704 61.625 62.300 0.048 0.000 0.928 14 V CB 1.538 33.319 31.823 -0.072 0.000 0.986 14 V HN 0.690 nan 8.190 nan 0.000 0.462 15 L N 7.283 128.653 121.223 0.245 0.000 2.316 15 L HA 0.814 5.152 4.340 -0.004 0.000 0.280 15 L C -0.194 176.714 176.870 0.064 0.000 1.006 15 L CA -0.116 54.806 54.840 0.138 0.000 0.836 15 L CB 1.191 43.347 42.059 0.162 0.000 1.221 15 L HN 0.915 nan 8.230 nan 0.000 0.418 16 V N 2.010 121.873 119.914 -0.085 0.000 3.155 16 V HA 1.144 5.262 4.120 -0.004 0.000 0.313 16 V C 0.009 175.688 176.094 -0.691 0.000 1.162 16 V CA -0.101 61.957 62.300 -0.403 0.000 1.048 16 V CB 1.272 32.933 31.823 -0.270 0.000 1.092 16 V HN 1.265 nan 8.190 nan 0.000 0.447 17 G N 0.216 108.122 108.800 -1.490 0.000 2.326 17 G HA2 0.260 4.218 3.960 -0.004 0.000 0.413 17 G HA3 0.260 4.218 3.960 -0.004 0.000 0.413 17 G C -1.569 172.870 174.900 -0.769 0.000 1.444 17 G CA -0.559 43.807 45.100 -1.222 0.000 1.002 17 G HN 0.982 nan 8.290 nan 0.000 0.649 18 D N -0.066 120.268 120.400 -0.111 0.000 2.419 18 D HA 0.435 5.072 4.640 -0.004 0.000 0.236 18 D C 1.388 177.694 176.300 0.010 0.000 1.165 18 D CA 1.325 55.423 54.000 0.163 0.000 0.882 18 D CB 0.576 41.496 40.800 0.199 0.000 1.201 18 D HN 0.842 nan 8.370 nan 0.000 0.443 19 G N -0.456 108.361 108.800 0.028 0.000 2.414 19 G HA2 0.371 4.329 3.960 -0.004 0.000 0.236 19 G HA3 0.371 4.329 3.960 -0.004 0.000 0.236 19 G C 1.060 175.953 174.900 -0.011 0.000 1.293 19 G CA 0.032 45.116 45.100 -0.026 0.000 0.869 19 G HN 0.801 nan 8.290 nan 0.000 0.556 20 G N 0.884 109.677 108.800 -0.012 0.000 2.176 20 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.253 20 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.253 20 G C 1.273 176.177 174.900 0.007 0.000 0.979 20 G CA 1.219 46.321 45.100 0.003 0.000 0.641 20 G HN 1.729 nan 8.290 nan 0.000 0.530 21 T N -2.080 112.469 114.554 -0.008 0.000 3.067 21 T HA 0.419 4.767 4.350 -0.004 0.000 0.261 21 T C 2.203 176.884 174.700 -0.031 0.000 1.110 21 T CA 1.607 63.697 62.100 -0.017 0.000 1.113 21 T CB 0.309 69.157 68.868 -0.034 0.000 0.917 21 T HN 2.205 nan 8.240 nan 0.000 0.499 22 G N 1.377 110.172 108.800 -0.009 0.000 2.141 22 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.164 22 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.164 22 G C 0.667 175.602 174.900 0.060 0.000 1.009 22 G CA 0.159 45.276 45.100 0.028 0.000 0.677 22 G HN 0.494 nan 8.290 nan 0.000 0.508 23 K N -0.323 120.090 120.400 0.023 0.000 2.032 23 K HA -0.075 4.243 4.320 -0.004 0.000 0.209 23 K C 2.543 179.221 176.600 0.129 0.000 1.048 23 K CA 1.898 58.220 56.287 0.058 0.000 0.927 23 K CB -0.314 32.182 32.500 -0.007 0.000 0.712 23 K HN 0.311 nan 8.250 nan 0.000 0.441 24 T N 0.854 115.460 114.554 0.086 0.000 2.746 24 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 24 T C 1.964 176.718 174.700 0.089 0.000 1.039 24 T CA 1.769 63.915 62.100 0.076 0.000 1.142 24 T CB -0.367 68.545 68.868 0.073 0.000 0.866 24 T HN 0.283 nan 8.240 nan 0.000 0.444 25 T N 1.806 116.426 114.554 0.110 0.000 2.720 25 T HA -0.081 4.266 4.350 -0.004 0.000 0.268 25 T C 1.535 176.341 174.700 0.177 0.000 1.037 25 T CA 1.115 63.286 62.100 0.118 0.000 1.144 25 T CB -0.506 68.430 68.868 0.112 0.000 0.864 25 T HN 0.346 nan 8.240 nan 0.000 0.444 26 F N 1.371 121.373 119.950 0.086 0.000 2.075 26 F HA -0.070 4.456 4.527 -0.002 0.000 0.297 26 F C 2.430 178.389 175.800 0.265 0.000 1.113 26 F CA 0.804 58.913 58.000 0.181 0.000 1.218 26 F CB -0.808 38.265 39.000 0.121 0.000 0.984 26 F HN -0.063 nan 8.300 nan 0.000 0.472 27 V N 0.762 120.768 119.914 0.153 0.000 2.490 27 V HA -0.267 3.851 4.120 -0.004 0.000 0.250 27 V C 2.169 178.206 176.094 -0.094 0.000 1.061 27 V CA 2.030 64.314 62.300 -0.026 0.000 1.064 27 V CB -0.506 31.203 31.823 -0.190 0.000 0.670 27 V HN 0.355 nan 8.190 nan 0.000 0.461 28 K N -0.719 119.646 120.400 -0.057 0.000 2.504 28 K HA -0.039 4.279 4.320 -0.004 0.000 0.195 28 K C 2.078 178.655 176.600 -0.039 0.000 1.036 28 K CA 0.252 56.539 56.287 -0.000 0.000 0.984 28 K CB -0.048 32.477 32.500 0.041 0.000 0.788 28 K HN 0.321 nan 8.250 nan 0.000 0.488 29 R N 0.393 120.821 120.500 -0.121 0.000 2.096 29 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 29 R C 0.926 177.009 176.300 -0.362 0.000 1.127 29 R CA 0.956 56.873 56.100 -0.305 0.000 0.968 29 R CB -0.891 29.049 30.300 -0.601 0.000 0.861 29 R HN 0.285 nan 8.270 nan 0.000 0.440 30 H N 1.810 120.662 119.070 -0.364 0.000 3.015 30 H HA 0.050 4.604 4.556 -0.004 0.000 0.268 30 H C 1.295 176.520 175.328 -0.171 0.000 1.113 30 H CA 0.087 55.952 56.048 -0.304 0.000 1.479 30 H CB 0.409 30.056 29.762 -0.192 0.000 1.493 30 H HN 0.029 nan 8.280 nan 0.000 0.486 31 L N 3.200 124.302 121.223 -0.202 0.000 2.046 31 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 31 L C 2.267 179.142 176.870 0.010 0.000 1.077 31 L CA 1.477 56.262 54.840 -0.091 0.000 0.747 31 L CB -0.394 41.577 42.059 -0.146 0.000 0.896 31 L HN 0.511 nan 8.230 nan 0.000 0.432 32 T N -0.507 114.074 114.554 0.045 0.000 2.857 32 T HA -0.071 4.277 4.350 -0.004 0.000 0.266 32 T C 1.852 176.626 174.700 0.123 0.000 1.048 32 T CA 1.103 63.252 62.100 0.083 0.000 1.139 32 T CB -0.421 68.490 68.868 0.072 0.000 0.874 32 T HN 0.542 nan 8.240 nan 0.000 0.455 33 G N 1.271 110.228 108.800 0.261 0.000 2.450 33 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.220 33 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.220 33 G C 1.482 176.466 174.900 0.140 0.000 1.130 33 G CA 1.227 46.377 45.100 0.082 0.000 0.760 33 G HN 0.520 nan 8.290 nan 0.000 0.557 34 E N 1.407 121.708 120.200 0.169 0.000 2.086 34 E HA -0.088 4.260 4.350 -0.004 0.000 0.190 34 E C 2.684 179.280 176.600 -0.006 0.000 0.975 34 E CA 1.521 57.992 56.400 0.120 0.000 0.813 34 E CB -0.381 29.395 29.700 0.127 0.000 0.768 34 E HN 0.398 nan 8.360 nan 0.000 0.457 35 S N -0.163 115.538 115.700 0.001 0.000 2.428 35 S HA -0.071 4.397 4.470 -0.004 0.000 0.230 35 S C 1.413 175.987 174.600 -0.042 0.000 1.014 35 S CA 1.006 59.192 58.200 -0.023 0.000 0.957 35 S CB -0.248 62.942 63.200 -0.018 0.000 0.784 35 S HN 0.338 nan 8.310 nan 0.000 0.499 36 E N 1.475 121.647 120.200 -0.046 0.000 2.465 36 E HA 0.122 4.470 4.350 -0.004 0.000 0.195 36 E C -0.030 176.508 176.600 -0.103 0.000 1.028 36 E CA -0.342 56.022 56.400 -0.060 0.000 0.899 36 E CB 0.285 29.961 29.700 -0.041 0.000 1.032 36 E HN 0.715 nan 8.360 nan 0.000 0.468 37 K N 1.501 121.797 120.400 -0.173 0.000 2.414 37 K HA 0.131 4.449 4.320 -0.004 0.000 0.272 37 K C -0.225 176.263 176.600 -0.188 0.000 0.993 37 K CA 0.108 56.215 56.287 -0.299 0.000 0.964 37 K CB 0.771 32.884 32.500 -0.645 0.000 0.925 37 K HN -0.244 nan 8.250 nan 0.000 0.487 38 K N 2.507 122.797 120.400 -0.183 0.000 2.323 38 K HA 0.136 4.453 4.320 -0.004 0.000 0.259 38 K C -1.372 175.174 176.600 -0.091 0.000 0.947 38 K CA -0.915 55.301 56.287 -0.118 0.000 0.819 38 K CB 1.166 33.585 32.500 -0.134 0.000 1.109 38 K HN 0.494 nan 8.250 nan 0.000 0.429 39 Y N 2.289 122.500 120.300 -0.148 0.000 2.316 39 Y HA 0.186 4.733 4.550 -0.004 0.000 0.331 39 Y C -0.503 175.323 175.900 -0.124 0.000 1.083 39 Y CA -0.530 57.494 58.100 -0.126 0.000 1.206 39 Y CB 0.947 39.358 38.460 -0.081 0.000 1.195 39 Y HN 0.219 nan 8.280 nan 0.000 0.497 40 V N 8.252 127.668 119.914 -0.830 0.000 2.257 40 V HA 0.320 4.438 4.120 -0.004 0.000 0.269 40 V C 0.867 176.444 176.094 -0.863 0.000 1.040 40 V CA 0.108 62.015 62.300 -0.655 0.000 0.813 40 V CB 0.039 31.568 31.823 -0.491 0.000 1.065 40 V HN 1.064 nan 8.190 nan 0.000 0.457 41 A N 3.887 126.277 122.820 -0.717 0.000 1.933 41 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 41 A C 2.349 179.826 177.584 -0.179 0.000 1.175 41 A CA 2.443 54.221 52.037 -0.431 0.000 0.628 41 A CB -0.535 18.445 19.000 -0.034 0.000 0.814 41 A HN 0.832 nan 8.150 nan 0.000 0.444 42 T N -1.678 112.799 114.554 -0.129 0.000 2.788 42 T HA -0.056 4.291 4.350 -0.004 0.000 0.268 42 T C 1.530 176.223 174.700 -0.012 0.000 1.044 42 T CA 1.596 63.673 62.100 -0.039 0.000 1.139 42 T CB -0.346 68.514 68.868 -0.014 0.000 0.867 42 T HN 0.311 nan 8.240 nan 0.000 0.454 43 L N 0.267 121.466 121.223 -0.041 0.000 2.616 43 L HA 0.412 4.750 4.340 -0.004 0.000 0.229 43 L C 1.578 178.471 176.870 0.039 0.000 1.110 43 L CA 0.109 54.975 54.840 0.044 0.000 0.884 43 L CB -0.247 41.891 42.059 0.131 0.000 1.115 43 L HN 0.543 nan 8.230 nan 0.000 0.481 44 G N 1.684 110.449 108.800 -0.058 0.000 2.359 44 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.298 44 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.298 44 G C -0.408 174.547 174.900 0.092 0.000 1.030 44 G CA 0.187 45.318 45.100 0.051 0.000 1.149 44 G HN 0.113 nan 8.290 nan 0.000 0.512 45 V N -0.118 119.752 119.914 -0.074 0.000 2.925 45 V HA 0.610 4.728 4.120 -0.004 0.000 0.311 45 V C -0.032 176.033 176.094 -0.050 0.000 1.104 45 V CA -1.000 61.308 62.300 0.014 0.000 0.954 45 V CB 2.287 34.099 31.823 -0.019 0.000 1.022 45 V HN 0.454 nan 8.190 nan 0.000 0.427 46 E N 1.722 121.964 120.200 0.069 0.000 2.158 46 E HA 0.545 4.893 4.350 -0.004 0.000 0.271 46 E C -1.416 175.156 176.600 -0.046 0.000 0.911 46 E CA -0.559 55.861 56.400 0.034 0.000 0.767 46 E CB 2.411 32.202 29.700 0.152 0.000 1.120 46 E HN 0.415 nan 8.360 nan 0.000 0.405 47 V N 4.465 124.228 119.914 -0.252 0.000 2.364 47 V HA 0.139 4.257 4.120 -0.004 0.000 0.272 47 V C -0.172 175.864 176.094 -0.098 0.000 1.036 47 V CA -0.559 61.586 62.300 -0.258 0.000 0.880 47 V CB 0.526 32.040 31.823 -0.514 0.000 0.991 47 V HN 0.648 nan 8.190 nan 0.000 0.460 48 H N 6.347 125.407 119.070 -0.017 0.000 2.556 48 H HA 0.297 4.852 4.556 -0.003 0.000 0.310 48 H C -2.458 172.867 175.328 -0.006 0.000 1.057 48 H CA -2.042 54.005 56.048 -0.003 0.000 1.264 48 H CB 2.026 31.804 29.762 0.027 0.000 1.404 48 H HN 0.414 nan 8.280 nan 0.000 0.462 49 P HA 0.130 nan 4.420 nan 0.000 0.283 49 P C -0.318 176.899 177.300 -0.137 0.000 1.412 49 P CA -0.237 62.861 63.100 -0.004 0.000 0.912 49 P CB 0.398 32.081 31.700 -0.028 0.000 1.132 50 L N 4.355 125.477 121.223 -0.170 0.000 2.264 50 L HA 0.359 4.697 4.340 -0.004 0.000 0.287 50 L C 0.219 176.897 176.870 -0.319 0.000 1.039 50 L CA -0.985 53.485 54.840 -0.617 0.000 0.829 50 L CB 1.283 43.032 42.059 -0.515 0.000 1.211 50 L HN 0.043 nan 8.230 nan 0.000 0.427 51 V N 3.909 123.606 119.914 -0.362 0.000 2.546 51 V HA 0.356 4.474 4.120 -0.004 0.000 0.284 51 V C -0.199 175.625 176.094 -0.449 0.000 1.050 51 V CA -0.086 62.069 62.300 -0.242 0.000 0.981 51 V CB 1.307 32.986 31.823 -0.240 0.000 0.990 51 V HN 0.347 nan 8.190 nan 0.000 0.474 52 F N 2.766 122.543 119.950 -0.288 0.000 2.520 52 F HA 0.502 5.027 4.527 -0.004 0.000 0.322 52 F C 0.369 175.925 175.800 -0.408 0.000 1.103 52 F CA -0.690 57.046 58.000 -0.439 0.000 0.926 52 F CB 1.448 40.007 39.000 -0.735 0.000 1.154 52 F HN 0.437 nan 8.300 nan 0.000 0.453 53 H N 1.604 120.676 119.070 0.005 0.000 2.594 53 H HA 0.311 4.865 4.556 -0.004 0.000 0.304 53 H C 0.227 175.675 175.328 0.201 0.000 1.068 53 H CA -0.131 55.966 56.048 0.081 0.000 1.308 53 H CB 1.364 31.150 29.762 0.040 0.000 1.409 53 H HN 0.692 nan 8.280 nan 0.000 0.460 54 T N -0.345 114.409 114.554 0.332 0.000 2.937 54 T HA 0.049 4.396 4.350 -0.004 0.000 0.283 54 T C 1.410 176.252 174.700 0.237 0.000 1.012 54 T CA -1.004 61.316 62.100 0.367 0.000 0.997 54 T CB 1.112 70.193 68.868 0.355 0.000 1.136 54 T HN 0.577 nan 8.240 nan 0.000 0.551 55 N N 0.301 119.115 118.700 0.190 0.000 2.573 55 N HA -0.081 4.656 4.740 -0.004 0.000 0.187 55 N C 0.908 176.480 175.510 0.104 0.000 1.107 55 N CA 0.381 53.507 53.050 0.127 0.000 0.918 55 N CB -0.282 38.263 38.487 0.097 0.000 0.966 55 N HN 0.645 nan 8.380 nan 0.000 0.448 56 R N -0.046 120.524 120.500 0.117 0.000 2.652 56 R HA 0.344 4.682 4.340 -0.004 0.000 0.372 56 R C 0.194 176.553 176.300 0.098 0.000 1.104 56 R CA 0.219 56.374 56.100 0.092 0.000 1.072 56 R CB 0.642 30.989 30.300 0.079 0.000 1.367 56 R HN 0.310 nan 8.270 nan 0.000 0.577 57 G N 1.581 110.455 108.800 0.123 0.000 2.592 57 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.684 57 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.684 57 G C -3.003 171.979 174.900 0.136 0.000 1.291 57 G CA -1.321 43.853 45.100 0.123 0.000 0.891 57 G HN -0.059 nan 8.290 nan 0.000 0.544 58 P HA 0.606 nan 4.420 nan 0.000 0.275 58 P C -0.157 177.140 177.300 -0.005 0.000 1.228 58 P CA -0.161 62.935 63.100 -0.006 0.000 0.786 58 P CB 0.712 32.380 31.700 -0.052 0.000 0.927 59 I N 1.902 122.469 120.570 -0.005 0.000 2.498 59 I HA 0.382 4.550 4.170 -0.004 0.000 0.290 59 I C 0.161 176.247 176.117 -0.052 0.000 1.032 59 I CA -0.863 60.428 61.300 -0.014 0.000 1.073 59 I CB 2.358 40.407 38.000 0.081 0.000 1.251 59 I HN 0.157 nan 8.210 nan 0.000 0.426 60 K N 5.837 126.151 120.400 -0.142 0.000 2.307 60 K HA 0.530 4.848 4.320 -0.004 0.000 0.263 60 K C -1.592 174.946 176.600 -0.103 0.000 0.973 60 K CA -0.462 55.777 56.287 -0.081 0.000 0.846 60 K CB 1.053 33.502 32.500 -0.084 0.000 1.100 60 K HN 0.306 nan 8.250 nan 0.000 0.438 61 F N 3.272 123.357 119.950 0.224 0.000 2.361 61 F HA 0.280 4.806 4.527 -0.003 0.000 0.364 61 F C 0.313 176.241 175.800 0.213 0.000 1.120 61 F CA -0.873 57.300 58.000 0.288 0.000 1.102 61 F CB 0.962 40.186 39.000 0.373 0.000 1.183 61 F HN 0.382 nan 8.300 nan 0.000 0.476 62 N N 3.705 122.629 118.700 0.374 0.000 2.482 62 N HA 0.148 4.885 4.740 -0.004 0.000 0.242 62 N C -0.650 175.146 175.510 0.477 0.000 1.100 62 N CA -0.050 53.201 53.050 0.334 0.000 0.946 62 N CB 1.184 39.847 38.487 0.294 0.000 1.227 62 N HN 0.196 nan 8.380 nan 0.000 0.508 63 V N 2.620 122.786 119.914 0.420 0.000 2.432 63 V HA 0.174 4.291 4.120 -0.004 0.000 0.271 63 V C -0.162 176.204 176.094 0.453 0.000 1.046 63 V CA -0.704 61.862 62.300 0.442 0.000 0.945 63 V CB 0.308 32.345 31.823 0.357 0.000 0.992 63 V HN 0.482 nan 8.190 nan 0.000 0.471 64 W N 3.374 124.746 121.300 0.121 0.000 2.342 64 W HA 0.477 5.134 4.660 -0.004 0.000 0.310 64 W C 0.068 176.721 176.519 0.224 0.000 1.128 64 W CA -0.733 56.669 57.345 0.095 0.000 1.322 64 W CB 0.693 30.030 29.460 -0.205 0.000 1.251 64 W HN 0.536 nan 8.180 nan 0.000 0.439 65 D N 1.959 122.584 120.400 0.376 0.000 2.256 65 D HA 0.322 4.959 4.640 -0.004 0.000 0.246 65 D C 0.383 176.858 176.300 0.291 0.000 1.042 65 D CA -0.270 53.911 54.000 0.300 0.000 0.841 65 D CB 1.342 42.259 40.800 0.195 0.000 1.223 65 D HN 0.237 nan 8.370 nan 0.000 0.470 66 T N 0.222 114.900 114.554 0.207 0.000 2.726 66 T HA 0.448 4.795 4.350 -0.004 0.000 0.294 66 T C 0.793 175.576 174.700 0.138 0.000 1.013 66 T CA -0.366 61.813 62.100 0.131 0.000 0.996 66 T CB 1.259 70.119 68.868 -0.014 0.000 1.016 66 T HN 0.332 nan 8.240 nan 0.000 0.529 67 A N -0.484 122.420 122.820 0.139 0.000 2.708 67 A HA 0.650 4.967 4.320 -0.004 0.000 0.293 67 A C 1.616 179.277 177.584 0.127 0.000 1.303 67 A CA 0.073 52.196 52.037 0.144 0.000 0.949 67 A CB -1.237 17.871 19.000 0.181 0.000 1.121 67 A HN 2.110 nan 8.150 nan 0.000 0.542 68 G N -0.865 107.991 108.800 0.093 0.000 2.175 68 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.244 68 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.244 68 G C 0.757 175.717 174.900 0.099 0.000 0.982 68 G CA 0.545 45.690 45.100 0.074 0.000 0.641 68 G HN 0.505 nan 8.290 nan 0.000 0.527 69 Q N 0.754 120.648 119.800 0.157 0.000 2.291 69 Q HA 0.027 4.365 4.340 -0.004 0.000 0.206 69 Q C 2.354 178.456 176.000 0.169 0.000 0.976 69 Q CA 1.562 57.521 55.803 0.260 0.000 0.875 69 Q CB -0.155 28.699 28.738 0.194 0.000 0.927 69 Q HN 0.814 nan 8.270 nan 0.000 0.450 70 E N 1.426 121.670 120.200 0.074 0.000 2.333 70 E HA -0.225 4.123 4.350 -0.004 0.000 0.198 70 E C 0.920 177.541 176.600 0.035 0.000 1.007 70 E CA 1.016 57.506 56.400 0.151 0.000 0.845 70 E CB -0.128 29.680 29.700 0.180 0.000 0.766 70 E HN 0.355 nan 8.360 nan 0.000 0.507 71 K N -0.324 119.935 120.400 -0.235 0.000 2.362 71 K HA -0.026 4.292 4.320 -0.004 0.000 0.200 71 K C 0.724 176.919 176.600 -0.675 0.000 1.046 71 K CA 1.035 56.986 56.287 -0.560 0.000 0.952 71 K CB -0.082 31.864 32.500 -0.922 0.000 0.753 71 K HN 0.157 nan 8.250 nan 0.000 0.466 72 F N -0.851 119.139 119.950 0.066 0.000 2.706 72 F HA 0.328 4.853 4.527 -0.002 0.000 0.313 72 F C 0.854 176.672 175.800 0.030 0.000 1.096 72 F CA -0.344 57.681 58.000 0.043 0.000 1.219 72 F CB 1.409 40.433 39.000 0.039 0.000 1.051 72 F HN -0.032 nan 8.300 nan 0.000 0.568 73 G N -0.539 108.344 108.800 0.137 0.000 2.356 73 G HA2 0.360 4.318 3.960 -0.004 0.000 0.288 73 G HA3 0.360 4.318 3.960 -0.004 0.000 0.288 73 G C -0.408 174.520 174.900 0.046 0.000 1.302 73 G CA -0.497 44.644 45.100 0.068 0.000 0.887 73 G HN 0.274 nan 8.290 nan 0.000 0.521 74 G N -1.102 107.693 108.800 -0.007 0.000 2.664 74 G HA2 0.507 4.464 3.960 -0.004 0.000 0.242 74 G HA3 0.507 4.464 3.960 -0.004 0.000 0.242 74 G C 0.357 175.334 174.900 0.129 0.000 1.225 74 G CA -0.276 44.830 45.100 0.011 0.000 0.849 74 G HN 0.729 nan 8.290 nan 0.000 0.581 75 L N 0.239 121.591 121.223 0.216 0.000 2.421 75 L HA 0.395 4.733 4.340 -0.004 0.000 0.263 75 L C 1.102 178.094 176.870 0.203 0.000 1.122 75 L CA -0.728 54.181 54.840 0.116 0.000 0.804 75 L CB 0.940 42.886 42.059 -0.189 0.000 1.150 75 L HN 0.498 nan 8.230 nan 0.000 0.457 76 R N 0.513 121.106 120.500 0.155 0.000 2.679 76 R HA 0.022 4.360 4.340 -0.004 0.000 0.269 76 R C 0.375 176.834 176.300 0.266 0.000 1.076 76 R CA -0.716 55.498 56.100 0.189 0.000 1.160 76 R CB 0.489 30.879 30.300 0.149 0.000 1.054 76 R HN 0.533 nan 8.270 nan 0.000 0.507 77 D N 1.536 122.078 120.400 0.237 0.000 2.133 77 D HA -0.141 4.497 4.640 -0.004 0.000 0.195 77 D C 1.902 178.331 176.300 0.215 0.000 0.997 77 D CA 1.801 55.952 54.000 0.251 0.000 0.840 77 D CB -0.424 40.465 40.800 0.149 0.000 0.947 77 D HN 0.842 nan 8.370 nan 0.000 0.452 78 G N -0.497 108.406 108.800 0.171 0.000 2.450 78 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.220 78 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.220 78 G C 1.563 176.541 174.900 0.130 0.000 1.130 78 G CA 0.726 45.912 45.100 0.143 0.000 0.760 78 G HN 0.350 nan 8.290 nan 0.000 0.557 79 Y N 0.143 120.466 120.300 0.038 0.000 2.181 79 Y HA -0.125 4.423 4.550 -0.004 0.000 0.288 79 Y C 2.317 178.017 175.900 -0.333 0.000 1.146 79 Y CA 1.519 59.581 58.100 -0.064 0.000 1.164 79 Y CB -0.033 38.324 38.460 -0.171 0.000 0.982 79 Y HN 0.245 nan 8.280 nan 0.000 0.515 80 Y N -0.564 119.730 120.300 -0.009 0.000 2.490 80 Y HA 0.074 4.622 4.550 -0.004 0.000 0.285 80 Y C 0.816 176.577 175.900 -0.230 0.000 1.117 80 Y CA -0.231 57.805 58.100 -0.107 0.000 1.262 80 Y CB -0.293 38.209 38.460 0.070 0.000 1.043 80 Y HN -0.018 nan 8.280 nan 0.000 0.553 81 I N 1.833 122.370 120.570 -0.054 0.000 2.683 81 I HA -0.126 4.041 4.170 -0.004 0.000 0.286 81 I C 0.442 176.462 176.117 -0.161 0.000 1.175 81 I CA 0.208 61.471 61.300 -0.061 0.000 1.429 81 I CB 0.266 38.257 38.000 -0.015 0.000 1.371 81 I HN 0.361 nan 8.210 nan 0.000 0.569 82 Q N 2.962 122.708 119.800 -0.090 0.000 2.416 82 Q HA -0.209 4.129 4.340 -0.004 0.000 0.235 82 Q C 0.117 176.046 176.000 -0.117 0.000 0.773 82 Q CA 1.109 56.862 55.803 -0.083 0.000 1.286 82 Q CB -2.442 26.254 28.738 -0.070 0.000 1.556 82 Q HN 0.868 nan 8.270 nan 0.000 0.650 83 A N 0.588 123.314 122.820 -0.157 0.000 2.498 83 A HA 0.213 4.530 4.320 -0.004 0.000 0.239 83 A C 1.119 178.696 177.584 -0.012 0.000 1.068 83 A CA 0.694 52.650 52.037 -0.135 0.000 0.766 83 A CB 0.257 19.188 19.000 -0.114 0.000 1.003 83 A HN 0.339 nan 8.150 nan 0.000 0.497 84 Q N -0.256 119.576 119.800 0.053 0.000 2.280 84 Q HA 0.239 4.577 4.340 -0.004 0.000 0.228 84 Q C -0.020 176.029 176.000 0.082 0.000 0.857 84 Q CA 0.608 56.473 55.803 0.104 0.000 0.939 84 Q CB 0.624 29.502 28.738 0.234 0.000 1.114 84 Q HN 1.005 nan 8.270 nan 0.000 0.514 85 C N -3.169 116.188 119.300 0.095 0.000 3.259 85 C HA 0.956 5.414 4.460 -0.004 0.000 0.344 85 C C -1.386 173.662 174.990 0.097 0.000 1.401 85 C CA -0.943 58.132 59.018 0.095 0.000 1.219 85 C CB 1.085 28.888 27.740 0.105 0.000 1.521 85 C HN 0.165 nan 8.230 nan 0.000 0.455 86 A N 0.280 123.153 122.820 0.088 0.000 2.612 86 A HA 0.888 5.206 4.320 -0.004 0.000 0.293 86 A C -1.696 175.903 177.584 0.026 0.000 1.075 86 A CA -0.522 51.562 52.037 0.079 0.000 0.680 86 A CB 0.998 20.071 19.000 0.120 0.000 1.279 86 A HN 1.156 nan 8.150 nan 0.000 0.411 87 I N 1.305 121.870 120.570 -0.008 0.000 2.466 87 I HA 0.417 4.585 4.170 -0.004 0.000 0.289 87 I C -0.929 175.157 176.117 -0.052 0.000 1.026 87 I CA -0.340 60.907 61.300 -0.087 0.000 1.078 87 I CB 1.817 39.693 38.000 -0.206 0.000 1.249 87 I HN 0.491 nan 8.210 nan 0.000 0.429 88 I N 6.507 127.060 120.570 -0.027 0.000 2.339 88 I HA 0.409 4.577 4.170 -0.004 0.000 0.290 88 I C -0.244 175.845 176.117 -0.045 0.000 0.994 88 I CA -0.341 60.949 61.300 -0.017 0.000 1.191 88 I CB 1.614 39.677 38.000 0.106 0.000 1.343 88 I HN 0.523 nan 8.210 nan 0.000 0.458 89 M N 7.846 127.370 119.600 -0.127 0.000 2.404 89 M HA 0.581 5.059 4.480 -0.004 0.000 0.338 89 M C -1.240 175.071 176.300 0.019 0.000 1.150 89 M CA -0.468 54.743 55.300 -0.148 0.000 1.016 89 M CB 1.529 33.980 32.600 -0.248 0.000 1.672 89 M HN 0.528 nan 8.290 nan 0.000 0.448 90 F N 0.554 120.472 119.950 -0.053 0.000 2.675 90 F HA 0.720 5.245 4.527 -0.003 0.000 0.324 90 F C -1.399 174.403 175.800 0.003 0.000 1.106 90 F CA -1.212 56.788 58.000 0.001 0.000 0.970 90 F CB 0.852 39.908 39.000 0.093 0.000 1.385 90 F HN 0.414 nan 8.300 nan 0.000 0.489 91 D N 1.098 121.612 120.400 0.189 0.000 2.381 91 D HA 0.258 4.896 4.640 -0.004 0.000 0.235 91 D C 0.834 177.236 176.300 0.170 0.000 1.068 91 D CA -0.524 53.510 54.000 0.056 0.000 0.832 91 D CB 1.994 42.839 40.800 0.074 0.000 1.101 91 D HN 0.679 nan 8.370 nan 0.000 0.515 92 V N 2.181 122.112 119.914 0.028 0.000 3.241 92 V HA -0.061 4.057 4.120 -0.004 0.000 0.269 92 V C 1.420 177.558 176.094 0.073 0.000 1.151 92 V CA 1.922 64.279 62.300 0.096 0.000 1.158 92 V CB -1.293 30.512 31.823 -0.029 0.000 0.764 92 V HN 0.674 nan 8.190 nan 0.000 0.508 93 T N -3.427 111.166 114.554 0.064 0.000 3.086 93 T HA 0.251 4.599 4.350 -0.004 0.000 0.250 93 T C 0.781 175.519 174.700 0.063 0.000 1.074 93 T CA 0.594 62.725 62.100 0.053 0.000 0.988 93 T CB 0.044 68.936 68.868 0.040 0.000 0.988 93 T HN 0.535 nan 8.240 nan 0.000 0.530 94 S N 0.312 116.069 115.700 0.095 0.000 2.746 94 S HA 0.422 4.889 4.470 -0.004 0.000 0.273 94 S C 0.885 175.553 174.600 0.114 0.000 1.172 94 S CA -0.901 57.353 58.200 0.090 0.000 1.116 94 S CB 0.753 64.004 63.200 0.085 0.000 1.057 94 S HN 0.371 nan 8.310 nan 0.000 0.483 95 R N 2.425 122.972 120.500 0.078 0.000 2.120 95 R HA -0.049 4.289 4.340 -0.004 0.000 0.234 95 R C 2.020 178.366 176.300 0.077 0.000 1.123 95 R CA 1.321 57.465 56.100 0.073 0.000 0.975 95 R CB -0.424 29.899 30.300 0.039 0.000 0.866 95 R HN 0.541 nan 8.270 nan 0.000 0.446 96 V N 1.617 121.566 119.914 0.058 0.000 2.490 96 V HA -0.235 3.883 4.120 -0.004 0.000 0.250 96 V C 2.361 178.485 176.094 0.050 0.000 1.061 96 V CA 2.483 64.805 62.300 0.037 0.000 1.064 96 V CB -0.402 31.439 31.823 0.029 0.000 0.670 96 V HN 0.592 nan 8.190 nan 0.000 0.461 97 T N -2.538 112.077 114.554 0.102 0.000 2.867 97 T HA -0.269 4.078 4.350 -0.004 0.000 0.268 97 T C 1.858 176.620 174.700 0.102 0.000 1.057 97 T CA 1.923 64.112 62.100 0.148 0.000 1.136 97 T CB -0.667 68.328 68.868 0.212 0.000 0.874 97 T HN 0.615 nan 8.240 nan 0.000 0.466 98 Y N 2.104 122.320 120.300 -0.140 0.000 2.263 98 Y HA 0.191 4.738 4.550 -0.005 0.000 0.292 98 Y C 2.324 178.030 175.900 -0.322 0.000 1.130 98 Y CA 0.965 58.765 58.100 -0.500 0.000 1.179 98 Y CB -0.186 37.843 38.460 -0.719 0.000 0.998 98 Y HN 0.103 nan 8.280 nan 0.000 0.532 99 K N 0.122 120.398 120.400 -0.206 0.000 2.152 99 K HA -0.191 4.127 4.320 -0.004 0.000 0.206 99 K C 1.401 177.840 176.600 -0.269 0.000 1.048 99 K CA 1.815 57.959 56.287 -0.238 0.000 0.933 99 K CB -0.309 32.136 32.500 -0.092 0.000 0.721 99 K HN 0.497 nan 8.250 nan 0.000 0.447 100 N N 0.033 118.626 118.700 -0.178 0.000 2.467 100 N HA -0.035 4.702 4.740 -0.004 0.000 0.184 100 N C 1.317 176.759 175.510 -0.113 0.000 1.106 100 N CA -0.200 52.772 53.050 -0.130 0.000 0.892 100 N CB 0.387 38.879 38.487 0.008 0.000 0.969 100 N HN -0.105 nan 8.380 nan 0.000 0.454 101 V N 1.964 121.714 119.914 -0.275 0.000 2.287 101 V HA -0.169 3.949 4.120 -0.004 0.000 0.248 101 V C -0.778 174.996 176.094 -0.533 0.000 1.053 101 V CA 1.898 63.993 62.300 -0.342 0.000 1.027 101 V CB -1.009 30.413 31.823 -0.668 0.000 0.646 101 V HN 0.241 nan 8.190 nan 0.000 0.447 102 P HA -0.122 nan 4.420 nan 0.000 0.218 102 P C 1.180 178.377 177.300 -0.172 0.000 1.148 102 P CA 1.560 64.327 63.100 -0.555 0.000 0.822 102 P CB -0.214 31.284 31.700 -0.336 0.000 0.784 103 N N -1.721 116.846 118.700 -0.222 0.000 2.120 103 N HA -0.163 4.574 4.740 -0.004 0.000 0.188 103 N C 1.620 176.990 175.510 -0.234 0.000 1.024 103 N CA 0.924 53.822 53.050 -0.253 0.000 0.852 103 N CB -0.500 37.749 38.487 -0.396 0.000 1.003 103 N HN 0.199 nan 8.380 nan 0.000 0.424 104 W N 0.885 122.149 121.300 -0.059 0.000 2.358 104 W HA -0.136 4.520 4.660 -0.006 0.000 0.303 104 W C 2.568 179.103 176.519 0.027 0.000 1.208 104 W CA 0.828 58.175 57.345 0.004 0.000 1.274 104 W CB -0.502 28.966 29.460 0.014 0.000 1.138 104 W HN 0.276 nan 8.180 nan 0.000 0.515 105 H N 0.898 120.065 119.070 0.161 0.000 2.353 105 H HA -0.170 4.384 4.556 -0.003 0.000 0.300 105 H C 2.366 177.746 175.328 0.087 0.000 1.090 105 H CA 2.144 58.290 56.048 0.162 0.000 1.327 105 H CB -0.156 29.774 29.762 0.281 0.000 1.383 105 H HN 0.121 nan 8.280 nan 0.000 0.508 106 R N 0.326 120.889 120.500 0.104 0.000 2.083 106 R HA -0.138 4.200 4.340 -0.004 0.000 0.237 106 R C 1.777 178.009 176.300 -0.114 0.000 1.137 106 R CA 2.106 58.204 56.100 -0.003 0.000 0.951 106 R CB -0.104 30.194 30.300 -0.004 0.000 0.851 106 R HN 0.295 nan 8.270 nan 0.000 0.434 107 D N 0.566 120.891 120.400 -0.126 0.000 2.144 107 D HA -0.168 4.469 4.640 -0.004 0.000 0.199 107 D C 1.802 177.830 176.300 -0.453 0.000 0.984 107 D CA 0.883 54.754 54.000 -0.215 0.000 0.834 107 D CB -0.198 40.528 40.800 -0.122 0.000 0.955 107 D HN 0.192 nan 8.370 nan 0.000 0.465 108 L N 0.321 121.336 121.223 -0.346 0.000 2.005 108 L HA -0.091 4.247 4.340 -0.004 0.000 0.207 108 L C 2.177 178.849 176.870 -0.329 0.000 1.072 108 L CA 1.322 55.915 54.840 -0.410 0.000 0.744 108 L CB -0.540 41.478 42.059 -0.069 0.000 0.895 108 L HN -0.127 nan 8.230 nan 0.000 0.433 109 V N 0.368 120.103 119.914 -0.299 0.000 2.594 109 V HA -0.241 3.876 4.120 -0.004 0.000 0.253 109 V C 2.804 178.800 176.094 -0.164 0.000 1.069 109 V CA 1.788 63.947 62.300 -0.235 0.000 1.082 109 V CB -0.808 30.841 31.823 -0.290 0.000 0.680 109 V HN 0.536 nan 8.190 nan 0.000 0.469 110 R N -0.146 120.247 120.500 -0.178 0.000 2.091 110 R HA -0.147 4.190 4.340 -0.004 0.000 0.238 110 R C 1.988 178.218 176.300 -0.118 0.000 1.136 110 R CA 1.992 58.014 56.100 -0.130 0.000 0.959 110 R CB -0.109 30.112 30.300 -0.132 0.000 0.856 110 R HN 0.443 nan 8.270 nan 0.000 0.437 111 V N -0.977 118.835 119.914 -0.170 0.000 2.685 111 V HA -0.104 4.013 4.120 -0.004 0.000 0.244 111 V C 1.858 177.915 176.094 -0.062 0.000 1.054 111 V CA 1.029 63.268 62.300 -0.101 0.000 1.076 111 V CB 0.475 32.241 31.823 -0.095 0.000 0.725 111 V HN 0.470 nan 8.190 nan 0.000 0.467 112 C N -1.417 117.834 119.300 -0.082 0.000 3.019 112 C HA 0.328 4.786 4.460 -0.004 0.000 0.295 112 C C 1.118 176.087 174.990 -0.036 0.000 1.256 112 C CA -0.617 58.378 59.018 -0.039 0.000 1.706 112 C CB -0.470 27.259 27.740 -0.019 0.000 2.153 112 C HN 0.700 nan 8.230 nan 0.000 0.618 113 E N 0.260 120.426 120.200 -0.056 0.000 3.221 113 E HA -0.297 4.051 4.350 -0.004 0.000 0.267 113 E C -0.426 176.158 176.600 -0.028 0.000 1.421 113 E CA 0.675 57.052 56.400 -0.039 0.000 1.922 113 E CB -1.121 28.568 29.700 -0.019 0.000 2.010 113 E HN 0.402 nan 8.360 nan 0.000 0.520 114 N N 1.563 120.262 118.700 -0.002 0.000 2.605 114 N HA 0.235 4.973 4.740 -0.004 0.000 0.258 114 N C -0.719 174.806 175.510 0.026 0.000 1.156 114 N CA 0.266 53.328 53.050 0.020 0.000 1.008 114 N CB -0.597 37.904 38.487 0.025 0.000 1.354 114 N HN 0.339 nan 8.380 nan 0.000 0.509 115 I N -0.796 119.794 120.570 0.033 0.000 2.707 115 I HA 0.701 4.869 4.170 -0.004 0.000 0.309 115 I C -2.246 173.920 176.117 0.082 0.000 1.001 115 I CA -2.779 58.547 61.300 0.044 0.000 1.129 115 I CB 1.416 39.442 38.000 0.042 0.000 1.308 115 I HN 0.096 nan 8.210 nan 0.000 0.466 116 P HA 0.352 nan 4.420 nan 0.000 0.268 116 P C -0.929 176.512 177.300 0.235 0.000 1.204 116 P CA 0.358 63.561 63.100 0.172 0.000 0.768 116 P CB 0.467 32.200 31.700 0.056 0.000 0.842 117 I N 2.226 122.986 120.570 0.316 0.000 2.569 117 I HA 0.319 4.487 4.170 -0.004 0.000 0.290 117 I C -0.632 175.542 176.117 0.096 0.000 1.088 117 I CA -1.087 60.336 61.300 0.206 0.000 1.047 117 I CB 2.481 40.608 38.000 0.213 0.000 1.237 117 I HN -0.040 nan 8.210 nan 0.000 0.421 118 V N 5.929 125.841 119.914 -0.004 0.000 2.513 118 V HA 0.418 4.536 4.120 -0.004 0.000 0.299 118 V C -0.471 175.554 176.094 -0.115 0.000 1.035 118 V CA -0.721 61.467 62.300 -0.186 0.000 0.889 118 V CB 2.047 33.753 31.823 -0.194 0.000 0.988 118 V HN 0.420 nan 8.190 nan 0.000 0.440 119 L N 5.424 126.583 121.223 -0.105 0.000 2.282 119 L HA 0.640 4.977 4.340 -0.004 0.000 0.288 119 L C -0.538 176.273 176.870 -0.098 0.000 1.033 119 L CA 0.314 55.190 54.840 0.060 0.000 0.807 119 L CB 0.944 43.187 42.059 0.305 0.000 1.209 119 L HN 0.775 nan 8.230 nan 0.000 0.423 120 C N 3.811 123.019 119.300 -0.155 0.000 2.369 120 C HA 0.751 5.208 4.460 -0.004 0.000 0.322 120 C C 0.628 175.285 174.990 -0.555 0.000 1.258 120 C CA -0.877 57.880 59.018 -0.434 0.000 1.487 120 C CB 0.844 28.265 27.740 -0.531 0.000 2.165 120 C HN 0.994 nan 8.230 nan 0.000 0.483 121 G N 2.969 111.381 108.800 -0.646 0.000 2.404 121 G HA2 0.399 4.357 3.960 -0.004 0.000 0.316 121 G HA3 0.399 4.357 3.960 -0.004 0.000 0.316 121 G C -0.469 174.101 174.900 -0.551 0.000 1.074 121 G CA 0.014 44.491 45.100 -1.039 0.000 0.989 121 G HN 0.722 nan 8.290 nan 0.000 0.430 122 N N 1.262 119.660 118.700 -0.503 0.000 2.476 122 N HA 0.308 5.046 4.740 -0.004 0.000 0.275 122 N C 0.605 176.034 175.510 -0.136 0.000 1.190 122 N CA -0.481 52.416 53.050 -0.254 0.000 0.977 122 N CB 0.561 38.915 38.487 -0.222 0.000 1.200 122 N HN 0.536 nan 8.380 nan 0.000 0.515 123 K N -0.642 119.736 120.400 -0.038 0.000 3.299 123 K HA -0.116 4.202 4.320 -0.004 0.000 0.284 123 K C 0.651 177.262 176.600 0.019 0.000 1.235 123 K CA 0.720 57.011 56.287 0.007 0.000 0.833 123 K CB -2.406 30.094 32.500 0.001 0.000 1.330 123 K HN 0.415 nan 8.250 nan 0.000 0.510 124 V N -1.471 118.462 119.914 0.032 0.000 3.444 124 V HA -0.154 3.964 4.120 -0.004 0.000 0.271 124 V C 1.977 178.149 176.094 0.130 0.000 1.188 124 V CA 1.714 64.046 62.300 0.053 0.000 1.168 124 V CB -0.332 31.518 31.823 0.045 0.000 0.810 124 V HN 0.394 nan 8.190 nan 0.000 0.500 125 D N 1.047 121.494 120.400 0.079 0.000 2.312 125 D HA -0.077 4.560 4.640 -0.004 0.000 0.211 125 D C 0.899 177.233 176.300 0.058 0.000 0.964 125 D CA 0.349 54.380 54.000 0.052 0.000 0.877 125 D CB -0.117 40.708 40.800 0.041 0.000 0.924 125 D HN 0.542 nan 8.370 nan 0.000 0.515 126 I N 1.540 122.149 120.570 0.066 0.000 2.452 126 I HA -0.003 4.164 4.170 -0.004 0.000 0.287 126 I C 1.595 177.759 176.117 0.079 0.000 1.079 126 I CA -0.385 60.950 61.300 0.058 0.000 1.387 126 I CB 1.080 39.108 38.000 0.046 0.000 1.404 126 I HN -0.231 nan 8.210 nan 0.000 0.522 127 K N 3.009 123.444 120.400 0.059 0.000 2.032 127 K HA -0.186 4.131 4.320 -0.004 0.000 0.209 127 K C 0.653 177.300 176.600 0.077 0.000 1.048 127 K CA 1.238 57.563 56.287 0.062 0.000 0.927 127 K CB -0.084 32.433 32.500 0.029 0.000 0.712 127 K HN 0.532 nan 8.250 nan 0.000 0.441 128 D N 1.550 121.984 120.400 0.057 0.000 2.545 128 D HA -0.016 4.622 4.640 -0.004 0.000 0.227 128 D C -0.660 175.673 176.300 0.054 0.000 1.150 128 D CA 0.030 54.060 54.000 0.050 0.000 1.046 128 D CB -0.213 40.608 40.800 0.036 0.000 1.098 128 D HN 0.001 nan 8.370 nan 0.000 0.502 129 R N 2.096 122.639 120.500 0.072 0.000 2.340 129 R HA 0.144 4.482 4.340 -0.004 0.000 0.300 129 R C 0.831 177.147 176.300 0.027 0.000 1.069 129 R CA -0.431 55.698 56.100 0.048 0.000 0.984 129 R CB 0.729 31.060 30.300 0.052 0.000 1.003 129 R HN -0.006 nan 8.270 nan 0.000 0.459 130 K N 2.718 123.127 120.400 0.015 0.000 2.262 130 K HA 0.121 4.439 4.320 -0.004 0.000 0.200 130 K C 0.118 176.707 176.600 -0.020 0.000 1.058 130 K CA 0.613 56.905 56.287 0.008 0.000 0.974 130 K CB 0.467 32.980 32.500 0.021 0.000 0.910 130 K HN 0.363 nan 8.250 nan 0.000 0.484 131 V N 3.933 123.834 119.914 -0.022 0.000 2.320 131 V HA 0.195 4.313 4.120 -0.004 0.000 0.265 131 V C 0.106 176.133 176.094 -0.112 0.000 1.048 131 V CA -0.487 61.761 62.300 -0.087 0.000 0.865 131 V CB 0.603 32.396 31.823 -0.049 0.000 1.043 131 V HN 0.086 nan 8.190 nan 0.000 0.474 132 K N 2.612 122.933 120.400 -0.133 0.000 2.132 132 K HA 0.690 5.008 4.320 -0.004 0.000 0.241 132 K C 1.471 177.978 176.600 -0.156 0.000 1.000 132 K CA -0.141 56.070 56.287 -0.126 0.000 0.911 132 K CB 1.344 33.809 32.500 -0.058 0.000 1.093 132 K HN 0.498 nan 8.250 nan 0.000 0.460 133 A N 1.736 124.485 122.820 -0.119 0.000 1.903 133 A HA -0.277 4.040 4.320 -0.004 0.000 0.219 133 A C 1.866 179.376 177.584 -0.122 0.000 1.191 133 A CA 2.299 54.266 52.037 -0.117 0.000 0.638 133 A CB -0.765 18.212 19.000 -0.039 0.000 0.823 133 A HN 0.856 nan 8.150 nan 0.000 0.451 134 K N -0.900 119.447 120.400 -0.089 0.000 2.209 134 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 134 K C 1.558 178.095 176.600 -0.105 0.000 1.048 134 K CA 1.747 57.986 56.287 -0.079 0.000 0.940 134 K CB -0.273 32.195 32.500 -0.053 0.000 0.729 134 K HN 0.283 nan 8.250 nan 0.000 0.451 135 S N 0.677 116.284 115.700 -0.156 0.000 2.524 135 S HA 0.222 4.690 4.470 -0.004 0.000 0.216 135 S C 0.602 175.020 174.600 -0.304 0.000 0.987 135 S CA -0.212 57.869 58.200 -0.198 0.000 0.909 135 S CB 0.011 63.074 63.200 -0.229 0.000 0.781 135 S HN 0.193 nan 8.310 nan 0.000 0.521 136 I N 1.899 122.267 120.570 -0.336 0.000 2.294 136 I HA 0.164 4.332 4.170 -0.004 0.000 0.295 136 I C 0.473 176.566 176.117 -0.040 0.000 1.098 136 I CA 0.017 61.093 61.300 -0.374 0.000 1.277 136 I CB 0.974 38.627 38.000 -0.579 0.000 1.434 136 I HN -0.020 nan 8.210 nan 0.000 0.498 137 V N 5.994 125.983 119.914 0.125 0.000 3.408 137 V HA -0.058 4.059 4.120 -0.004 0.000 0.263 137 V C 1.315 177.407 176.094 -0.004 0.000 1.503 137 V CA 0.096 62.403 62.300 0.011 0.000 1.046 137 V CB 0.272 32.090 31.823 -0.008 0.000 0.851 137 V HN 0.694 nan 8.190 nan 0.000 0.435 138 F N 2.424 122.416 119.950 0.069 0.000 2.120 138 F HA -0.288 4.235 4.527 -0.006 0.000 0.300 138 F C 2.389 178.138 175.800 -0.084 0.000 1.095 138 F CA 2.815 60.783 58.000 -0.053 0.000 1.249 138 F CB -0.300 38.627 39.000 -0.121 0.000 0.995 138 F HN 0.651 nan 8.300 nan 0.000 0.480 139 H N -1.482 117.559 119.070 -0.049 0.000 2.387 139 H HA -0.028 4.525 4.556 -0.006 0.000 0.299 139 H C 2.246 177.440 175.328 -0.223 0.000 1.090 139 H CA 1.489 57.453 56.048 -0.139 0.000 1.332 139 H CB -0.736 29.009 29.762 -0.028 0.000 1.386 139 H HN 0.200 nan 8.280 nan 0.000 0.516 140 R N 0.340 120.352 120.500 -0.814 0.000 2.120 140 R HA -0.069 4.269 4.340 -0.004 0.000 0.234 140 R C 2.048 178.129 176.300 -0.366 0.000 1.123 140 R CA 1.308 57.079 56.100 -0.549 0.000 0.975 140 R CB -0.071 29.901 30.300 -0.545 0.000 0.866 140 R HN 0.202 nan 8.270 nan 0.000 0.446 141 K N 0.588 120.736 120.400 -0.421 0.000 2.217 141 K HA -0.072 4.245 4.320 -0.004 0.000 0.202 141 K C 1.049 177.410 176.600 -0.399 0.000 1.051 141 K CA 1.295 57.348 56.287 -0.389 0.000 0.952 141 K CB 0.337 32.560 32.500 -0.462 0.000 0.736 141 K HN -0.180 nan 8.250 nan 0.000 0.453 142 K N -0.555 119.554 120.400 -0.484 0.000 2.447 142 K HA 0.261 4.578 4.320 -0.004 0.000 0.205 142 K C -0.423 176.067 176.600 -0.182 0.000 1.059 142 K CA 0.007 56.051 56.287 -0.405 0.000 1.065 142 K CB 0.548 32.599 32.500 -0.750 0.000 0.885 142 K HN 0.145 nan 8.250 nan 0.000 0.545 143 N N 0.305 118.920 118.700 -0.141 0.000 2.967 143 N HA -0.178 4.560 4.740 -0.004 0.000 0.241 143 N C -0.993 174.534 175.510 0.027 0.000 0.983 143 N CA 0.258 53.292 53.050 -0.027 0.000 0.918 143 N CB -0.500 38.002 38.487 0.025 0.000 1.109 143 N HN -0.012 nan 8.380 nan 0.000 0.567 144 L N 1.460 122.663 121.223 -0.033 0.000 2.421 144 L HA 0.375 4.713 4.340 -0.004 0.000 0.263 144 L C 0.899 177.648 176.870 -0.201 0.000 1.122 144 L CA 0.359 55.166 54.840 -0.056 0.000 0.804 144 L CB 0.840 42.911 42.059 0.019 0.000 1.150 144 L HN 0.171 nan 8.230 nan 0.000 0.457 145 Q N 0.954 120.354 119.800 -0.666 0.000 2.230 145 Q HA 0.349 4.686 4.340 -0.004 0.000 0.253 145 Q C -1.654 173.924 176.000 -0.704 0.000 0.919 145 Q CA -0.150 55.103 55.803 -0.917 0.000 0.908 145 Q CB 1.131 28.634 28.738 -2.058 0.000 1.245 145 Q HN 0.424 nan 8.270 nan 0.000 0.437 146 Y N 3.328 123.092 120.300 -0.893 0.000 2.429 146 Y HA 0.596 5.146 4.550 0.001 0.000 0.342 146 Y C -1.875 173.443 175.900 -0.970 0.000 1.004 146 Y CA -0.819 56.771 58.100 -0.850 0.000 1.075 146 Y CB 1.182 38.959 38.460 -1.138 0.000 1.214 146 Y HN 0.698 nan 8.280 nan 0.000 0.455 147 Y N 2.834 122.247 120.300 -1.479 0.000 2.457 147 Y HA 0.283 4.831 4.550 -0.003 0.000 0.343 147 Y C -0.622 174.494 175.900 -1.306 0.000 0.994 147 Y CA -1.460 55.969 58.100 -1.118 0.000 1.031 147 Y CB 1.371 39.448 38.460 -0.638 0.000 1.246 147 Y HN 0.562 nan 8.280 nan 0.000 0.449 148 D N 3.719 123.833 120.400 -0.477 0.000 2.389 148 D HA 0.393 5.031 4.640 -0.004 0.000 0.247 148 D C -0.138 176.085 176.300 -0.130 0.000 1.128 148 D CA 0.479 54.382 54.000 -0.162 0.000 0.884 148 D CB 0.670 41.557 40.800 0.144 0.000 1.194 148 D HN 0.567 nan 8.370 nan 0.000 0.441 149 I N -2.178 118.331 120.570 -0.102 0.000 3.074 149 I HA 0.603 4.771 4.170 -0.004 0.000 0.310 149 I C -0.724 175.487 176.117 0.156 0.000 1.153 149 I CA -0.942 60.355 61.300 -0.005 0.000 0.993 149 I CB 2.429 40.336 38.000 -0.155 0.000 1.237 149 I HN 0.150 nan 8.210 nan 0.000 0.443 150 S N 2.123 117.992 115.700 0.282 0.000 2.746 150 S HA 0.656 5.124 4.470 -0.004 0.000 0.273 150 S C 0.558 175.322 174.600 0.272 0.000 1.172 150 S CA 0.055 58.395 58.200 0.233 0.000 1.116 150 S CB 1.343 64.681 63.200 0.230 0.000 1.057 150 S HN 1.000 nan 8.310 nan 0.000 0.483 151 A N 5.438 128.423 122.820 0.276 0.000 1.883 151 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 151 A C 2.138 179.847 177.584 0.209 0.000 1.186 151 A CA 1.290 53.544 52.037 0.361 0.000 0.624 151 A CB -0.418 18.798 19.000 0.361 0.000 0.822 151 A HN 0.712 nan 8.150 nan 0.000 0.444 152 K N 0.322 120.810 120.400 0.147 0.000 2.280 152 K HA -0.076 4.242 4.320 -0.004 0.000 0.202 152 K C 1.862 178.512 176.600 0.083 0.000 1.047 152 K CA 1.495 57.838 56.287 0.093 0.000 0.942 152 K CB -0.281 32.263 32.500 0.072 0.000 0.739 152 K HN 0.692 nan 8.250 nan 0.000 0.457 153 S N -0.374 115.398 115.700 0.119 0.000 2.559 153 S HA 0.098 4.565 4.470 -0.004 0.000 0.226 153 S C 0.332 175.017 174.600 0.141 0.000 1.000 153 S CA -0.307 57.961 58.200 0.112 0.000 0.948 153 S CB 0.138 63.406 63.200 0.114 0.000 0.870 153 S HN 0.148 nan 8.310 nan 0.000 0.497 154 N N -0.084 118.715 118.700 0.165 0.000 2.863 154 N HA -0.210 4.528 4.740 -0.004 0.000 0.245 154 N C -0.379 175.299 175.510 0.281 0.000 1.001 154 N CA 1.131 54.288 53.050 0.178 0.000 0.901 154 N CB -2.048 36.466 38.487 0.045 0.000 1.124 154 N HN 0.731 nan 8.380 nan 0.000 0.582 155 Y N 2.600 122.997 120.300 0.161 0.000 2.650 155 Y HA 0.110 4.657 4.550 -0.005 0.000 0.331 155 Y C 0.999 176.996 175.900 0.161 0.000 1.165 155 Y CA 0.290 58.473 58.100 0.140 0.000 1.473 155 Y CB -0.017 38.508 38.460 0.109 0.000 1.224 155 Y HN 0.156 nan 8.280 nan 0.000 0.533 156 N N 3.919 122.387 118.700 -0.388 0.000 2.741 156 N HA -0.334 4.404 4.740 -0.004 0.000 0.251 156 N C 0.659 176.130 175.510 -0.066 0.000 1.112 156 N CA 1.297 54.106 53.050 -0.403 0.000 0.750 156 N CB -1.957 36.097 38.487 -0.722 0.000 1.119 156 N HN 0.812 nan 8.380 nan 0.000 0.561 157 F N 2.018 122.000 119.950 0.054 0.000 2.091 157 F HA -0.257 4.268 4.527 -0.004 0.000 0.299 157 F C 2.372 178.375 175.800 0.339 0.000 1.103 157 F CA 2.368 60.511 58.000 0.239 0.000 1.228 157 F CB 0.113 39.198 39.000 0.142 0.000 0.984 157 F HN 0.263 nan 8.300 nan 0.000 0.477 158 E N 0.466 120.857 120.200 0.318 0.000 2.358 158 E HA -0.151 4.197 4.350 -0.004 0.000 0.195 158 E C 1.747 178.418 176.600 0.119 0.000 1.010 158 E CA 0.646 57.285 56.400 0.399 0.000 0.856 158 E CB -0.489 29.538 29.700 0.545 0.000 0.795 158 E HN 0.379 nan 8.360 nan 0.000 0.504 159 K N 0.827 121.100 120.400 -0.212 0.000 2.009 159 K HA -0.074 4.243 4.320 -0.004 0.000 0.210 159 K C -0.357 175.904 176.600 -0.565 0.000 1.049 159 K CA 1.513 57.431 56.287 -0.616 0.000 0.929 159 K CB -1.462 30.249 32.500 -1.315 0.000 0.714 159 K HN 0.240 nan 8.250 nan 0.000 0.440 160 P HA -0.110 nan 4.420 nan 0.000 0.215 160 P C 1.359 178.416 177.300 -0.405 0.000 1.153 160 P CA 1.232 64.091 63.100 -0.402 0.000 0.853 160 P CB -0.133 31.182 31.700 -0.642 0.000 0.788 161 F N -1.287 118.462 119.950 -0.336 0.000 2.186 161 F HA -0.087 4.439 4.527 -0.003 0.000 0.299 161 F C 2.216 177.905 175.800 -0.186 0.000 1.090 161 F CA 0.806 58.483 58.000 -0.539 0.000 1.307 161 F CB -1.503 36.934 39.000 -0.937 0.000 1.019 161 F HN -0.158 nan 8.300 nan 0.000 0.489 162 L N -0.914 120.298 121.223 -0.018 0.000 2.056 162 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 162 L C 2.132 178.937 176.870 -0.109 0.000 1.078 162 L CA 1.634 56.260 54.840 -0.356 0.000 0.749 162 L CB -0.997 40.697 42.059 -0.607 0.000 0.901 162 L HN 0.314 nan 8.230 nan 0.000 0.433 163 W N -0.155 121.055 121.300 -0.149 0.000 2.355 163 W HA -0.189 4.471 4.660 -0.001 0.000 0.309 163 W C 2.238 178.724 176.519 -0.055 0.000 1.206 163 W CA 1.986 59.298 57.345 -0.055 0.000 1.284 163 W CB -0.176 29.320 29.460 0.060 0.000 1.145 163 W HN 0.111 nan 8.180 nan 0.000 0.502 164 L N 0.391 121.700 121.223 0.143 0.000 2.017 164 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 164 L C 2.748 179.593 176.870 -0.043 0.000 1.073 164 L CA 1.484 56.329 54.840 0.007 0.000 0.745 164 L CB -1.481 40.590 42.059 0.019 0.000 0.894 164 L HN 0.093 nan 8.230 nan 0.000 0.432 165 A N 0.235 123.140 122.820 0.142 0.000 1.883 165 A HA -0.250 4.067 4.320 -0.004 0.000 0.217 165 A C 2.379 179.918 177.584 -0.076 0.000 1.186 165 A CA 1.854 53.968 52.037 0.129 0.000 0.624 165 A CB -0.554 18.619 19.000 0.290 0.000 0.822 165 A HN 0.333 nan 8.150 nan 0.000 0.444 166 R N -0.556 119.847 120.500 -0.162 0.000 2.081 166 R HA -0.101 4.237 4.340 -0.004 0.000 0.235 166 R C 2.169 178.293 176.300 -0.293 0.000 1.131 166 R CA 1.438 57.407 56.100 -0.218 0.000 0.960 166 R CB -0.190 29.955 30.300 -0.258 0.000 0.856 166 R HN 0.352 nan 8.270 nan 0.000 0.436 167 K N 0.741 120.866 120.400 -0.458 0.000 2.025 167 K HA -0.095 4.222 4.320 -0.004 0.000 0.207 167 K C 2.174 178.606 176.600 -0.280 0.000 1.049 167 K CA 1.180 57.188 56.287 -0.465 0.000 0.933 167 K CB -0.332 31.743 32.500 -0.708 0.000 0.714 167 K HN 0.218 nan 8.250 nan 0.000 0.438 168 L N 0.692 121.746 121.223 -0.281 0.000 2.056 168 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 168 L C 2.236 179.037 176.870 -0.115 0.000 1.078 168 L CA 0.695 55.372 54.840 -0.271 0.000 0.749 168 L CB -0.293 41.373 42.059 -0.656 0.000 0.901 168 L HN 0.069 nan 8.230 nan 0.000 0.433 169 I N -0.262 120.260 120.570 -0.080 0.000 2.617 169 I HA 0.011 4.178 4.170 -0.004 0.000 0.256 169 I C 1.597 177.703 176.117 -0.019 0.000 1.167 169 I CA 1.096 62.402 61.300 0.011 0.000 1.469 169 I CB -1.478 36.545 38.000 0.039 0.000 1.098 169 I HN 0.434 nan 8.210 nan 0.000 0.436 170 G N 2.082 110.841 108.800 -0.068 0.000 2.212 170 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.255 170 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.255 170 G C -0.123 174.746 174.900 -0.053 0.000 1.062 170 G CA 0.389 45.450 45.100 -0.066 0.000 0.815 170 G HN 0.404 nan 8.290 nan 0.000 0.497 171 D N -0.485 119.878 120.400 -0.061 0.000 2.421 171 D HA 0.513 5.151 4.640 -0.004 0.000 0.254 171 D C -1.301 174.961 176.300 -0.063 0.000 1.238 171 D CA -2.067 51.907 54.000 -0.043 0.000 0.919 171 D CB 1.682 42.472 40.800 -0.016 0.000 1.152 171 D HN 0.036 nan 8.370 nan 0.000 0.552 172 P HA 0.062 nan 4.420 nan 0.000 0.233 172 P C 0.452 177.725 177.300 -0.045 0.000 1.167 172 P CA 0.459 63.521 63.100 -0.064 0.000 0.770 172 P CB 0.386 32.059 31.700 -0.044 0.000 0.837 173 N N -0.766 117.916 118.700 -0.030 0.000 2.230 173 N HA 0.064 4.802 4.740 -0.004 0.000 0.202 173 N C 0.292 175.792 175.510 -0.017 0.000 1.119 173 N CA -0.220 52.820 53.050 -0.017 0.000 0.851 173 N CB -0.043 38.442 38.487 -0.003 0.000 0.990 173 N HN 0.147 nan 8.380 nan 0.000 0.497 174 L N 1.986 123.191 121.223 -0.031 0.000 2.490 174 L HA 0.038 4.376 4.340 -0.004 0.000 0.274 174 L C 0.203 177.037 176.870 -0.059 0.000 1.201 174 L CA 0.716 55.544 54.840 -0.021 0.000 0.869 174 L CB 0.352 42.397 42.059 -0.023 0.000 1.123 174 L HN 0.014 nan 8.230 nan 0.000 0.484 175 E N 3.733 123.930 120.200 -0.005 0.000 2.343 175 E HA 0.343 4.690 4.350 -0.004 0.000 0.270 175 E C -1.311 175.378 176.600 0.148 0.000 0.895 175 E CA -0.613 55.777 56.400 -0.017 0.000 0.767 175 E CB 1.539 31.264 29.700 0.041 0.000 1.248 175 E HN 0.236 nan 8.360 nan 0.000 0.440 176 F N 1.086 121.108 119.950 0.120 0.000 2.420 176 F HA 0.096 4.621 4.527 -0.004 0.000 0.352 176 F C 1.664 177.549 175.800 0.142 0.000 1.108 176 F CA -0.810 57.291 58.000 0.168 0.000 1.162 176 F CB 0.616 39.748 39.000 0.219 0.000 1.118 176 F HN 0.208 nan 8.300 nan 0.000 0.510 177 V N 2.458 122.577 119.914 0.343 0.000 2.427 177 V HA -0.003 4.114 4.120 -0.004 0.000 0.248 177 V C 1.029 177.226 176.094 0.172 0.000 1.051 177 V CA 1.714 64.138 62.300 0.206 0.000 1.048 177 V CB -0.638 31.281 31.823 0.159 0.000 0.666 177 V HN 0.794 nan 8.190 nan 0.000 0.456 178 A N -1.405 121.530 122.820 0.192 0.000 2.606 178 A HA 0.686 5.004 4.320 -0.004 0.000 0.293 178 A C -0.693 176.980 177.584 0.147 0.000 1.082 178 A CA -0.698 51.421 52.037 0.137 0.000 0.685 178 A CB 1.141 20.180 19.000 0.064 0.000 1.284 178 A HN 0.009 nan 8.150 nan 0.000 0.408 179 M N 1.561 121.230 119.600 0.115 0.000 2.245 179 M HA 0.250 4.728 4.480 -0.004 0.000 0.344 179 M C -2.007 174.267 176.300 -0.044 0.000 1.170 179 M CA -1.322 54.031 55.300 0.089 0.000 1.135 179 M CB -0.622 32.026 32.600 0.080 0.000 1.574 179 M HN 0.427 nan 8.290 nan 0.000 0.452 180 P HA 0.205 nan 4.420 nan 0.000 0.272 180 P C -0.920 176.161 177.300 -0.364 0.000 1.240 180 P CA -0.438 62.438 63.100 -0.374 0.000 0.791 180 P CB 0.338 31.592 31.700 -0.744 0.000 0.978 181 A N 2.188 124.776 122.820 -0.387 0.000 2.491 181 A HA 0.344 4.662 4.320 -0.004 0.000 0.261 181 A C -0.139 177.201 177.584 -0.407 0.000 1.101 181 A CA 0.062 51.911 52.037 -0.312 0.000 0.772 181 A CB -0.932 17.924 19.000 -0.239 0.000 1.043 181 A HN 0.453 nan 8.150 nan 0.000 0.501 182 L N 2.030 123.055 121.223 -0.331 0.000 2.333 182 L HA 0.645 4.982 4.340 -0.004 0.000 0.269 182 L C 0.835 177.562 176.870 -0.239 0.000 1.010 182 L CA -0.964 53.655 54.840 -0.369 0.000 0.818 182 L CB 1.783 43.586 42.059 -0.427 0.000 1.306 182 L HN 0.774 nan 8.230 nan 0.000 0.430 183 A N 2.633 125.323 122.820 -0.217 0.000 2.565 183 A HA 0.326 4.643 4.320 -0.004 0.000 0.237 183 A C -2.284 175.232 177.584 -0.114 0.000 1.053 183 A CA -0.629 51.326 52.037 -0.136 0.000 0.755 183 A CB -0.813 18.123 19.000 -0.107 0.000 0.980 183 A HN 0.400 nan 8.150 nan 0.000 0.506 184 P HA 0.222 nan 4.420 nan 0.000 0.269 184 P C -2.461 174.817 177.300 -0.037 0.000 1.209 184 P CA -0.857 62.211 63.100 -0.054 0.000 0.776 184 P CB -0.325 31.352 31.700 -0.040 0.000 0.876 185 P HA -0.010 nan 4.420 nan 0.000 0.262 185 P C 0.424 177.727 177.300 0.004 0.000 1.182 185 P CA 0.624 63.726 63.100 0.003 0.000 0.761 185 P CB 0.338 32.049 31.700 0.018 0.000 0.795 186 E N 1.076 121.283 120.200 0.012 0.000 2.318 186 E HA 0.051 4.399 4.350 -0.004 0.000 0.193 186 E C 0.616 177.226 176.600 0.017 0.000 0.998 186 E CA 0.363 56.770 56.400 0.012 0.000 0.859 186 E CB 0.299 30.009 29.700 0.015 0.000 0.812 186 E HN 0.358 nan 8.360 nan 0.000 0.492 187 V N -2.188 117.741 119.914 0.024 0.000 3.040 187 V HA 0.480 4.598 4.120 -0.004 0.000 0.312 187 V C -0.236 175.871 176.094 0.022 0.000 1.115 187 V CA -1.197 61.116 62.300 0.022 0.000 0.998 187 V CB 2.031 33.870 31.823 0.027 0.000 1.042 187 V HN -0.246 nan 8.190 nan 0.000 0.433 188 V N 3.495 123.416 119.914 0.012 0.000 2.498 188 V HA 0.427 4.544 4.120 -0.004 0.000 0.279 188 V C 0.282 176.373 176.094 -0.006 0.000 1.048 188 V CA -0.189 62.115 62.300 0.006 0.000 0.967 188 V CB 1.217 33.039 31.823 -0.002 0.000 0.988 188 V HN 0.975 nan 8.190 nan 0.000 0.473 189 M N 4.592 124.184 119.600 -0.012 0.000 2.094 189 M HA 0.317 4.795 4.480 -0.004 0.000 0.348 189 M C -0.138 176.106 176.300 -0.094 0.000 1.267 189 M CA -0.622 54.635 55.300 -0.072 0.000 1.125 189 M CB 0.118 32.650 32.600 -0.114 0.000 1.527 189 M HN 0.705 nan 8.290 nan 0.000 0.447 190 D N 7.120 127.461 120.400 -0.099 0.000 2.479 190 D HA 0.019 4.657 4.640 -0.004 0.000 0.257 190 D C -1.786 174.443 176.300 -0.117 0.000 1.230 190 D CA -1.074 52.869 54.000 -0.095 0.000 0.912 190 D CB 1.010 41.750 40.800 -0.100 0.000 1.130 190 D HN 0.408 nan 8.370 nan 0.000 0.515 191 P HA -0.192 nan 4.420 nan 0.000 0.216 191 P C 0.931 178.191 177.300 -0.068 0.000 1.150 191 P CA 1.886 64.955 63.100 -0.052 0.000 0.843 191 P CB 0.103 31.792 31.700 -0.019 0.000 0.787 192 A N -0.581 122.191 122.820 -0.080 0.000 1.858 192 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 192 A C 2.160 179.653 177.584 -0.151 0.000 1.190 192 A CA 1.571 53.553 52.037 -0.091 0.000 0.617 192 A CB -1.703 17.247 19.000 -0.082 0.000 0.827 192 A HN 0.155 nan 8.150 nan 0.000 0.443 193 L N -0.100 120.992 121.223 -0.219 0.000 2.043 193 L HA -0.172 4.166 4.340 -0.004 0.000 0.212 193 L C 2.681 179.280 176.870 -0.453 0.000 1.075 193 L CA 2.299 56.893 54.840 -0.411 0.000 0.752 193 L CB -0.761 41.054 42.059 -0.406 0.000 0.891 193 L HN 0.385 nan 8.230 nan 0.000 0.432 194 A N -0.799 121.860 122.820 -0.270 0.000 1.902 194 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 194 A C 2.456 180.057 177.584 0.028 0.000 1.181 194 A CA 1.820 53.760 52.037 -0.162 0.000 0.623 194 A CB -1.145 17.722 19.000 -0.222 0.000 0.818 194 A HN 0.566 nan 8.150 nan 0.000 0.443 195 A N -0.733 122.087 122.820 0.000 0.000 1.877 195 A HA -0.240 4.078 4.320 -0.004 0.000 0.216 195 A C 2.235 179.862 177.584 0.073 0.000 1.186 195 A CA 1.873 53.941 52.037 0.052 0.000 0.620 195 A CB -0.644 18.364 19.000 0.014 0.000 0.822 195 A HN 0.675 nan 8.150 nan 0.000 0.443 196 Q N -1.806 117.987 119.800 -0.011 0.000 2.084 196 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 196 Q C 1.865 177.959 176.000 0.157 0.000 0.978 196 Q CA 1.865 57.681 55.803 0.023 0.000 0.844 196 Q CB -0.294 28.378 28.738 -0.111 0.000 0.898 196 Q HN 0.688 nan 8.270 nan 0.000 0.426 197 Y N 1.243 121.593 120.300 0.083 0.000 2.224 197 Y HA -0.158 4.388 4.550 -0.006 0.000 0.289 197 Y C 2.076 178.054 175.900 0.130 0.000 1.146 197 Y CA 1.348 59.505 58.100 0.096 0.000 1.182 197 Y CB -0.408 38.105 38.460 0.089 0.000 0.983 197 Y HN 0.283 nan 8.280 nan 0.000 0.524 198 E N -1.277 119.114 120.200 0.317 0.000 2.072 198 E HA -0.230 4.118 4.350 -0.004 0.000 0.191 198 E C 2.212 178.937 176.600 0.208 0.000 0.985 198 E CA 1.127 57.678 56.400 0.251 0.000 0.801 198 E CB -0.353 29.488 29.700 0.235 0.000 0.750 198 E HN 0.528 nan 8.360 nan 0.000 0.452 199 H N 0.851 119.992 119.070 0.118 0.000 2.353 199 H HA -0.131 4.423 4.556 -0.004 0.000 0.300 199 H C 1.218 176.599 175.328 0.087 0.000 1.090 199 H CA 1.559 57.658 56.048 0.086 0.000 1.327 199 H CB 0.288 30.087 29.762 0.062 0.000 1.383 199 H HN 0.107 nan 8.280 nan 0.000 0.508 200 D N 0.807 121.250 120.400 0.071 0.000 2.123 200 D HA -0.140 4.498 4.640 -0.004 0.000 0.196 200 D C 2.576 178.862 176.300 -0.022 0.000 0.992 200 D CA 0.674 54.682 54.000 0.012 0.000 0.833 200 D CB -0.337 40.545 40.800 0.137 0.000 0.954 200 D HN 0.391 nan 8.370 nan 0.000 0.455 201 L N 0.663 121.910 121.223 0.039 0.000 2.083 201 L HA -0.153 4.185 4.340 -0.004 0.000 0.209 201 L C 2.328 179.193 176.870 -0.007 0.000 1.083 201 L CA 1.109 55.968 54.840 0.033 0.000 0.752 201 L CB -0.302 41.815 42.059 0.097 0.000 0.899 201 L HN 0.018 nan 8.230 nan 0.000 0.433 202 E N -0.435 119.744 120.200 -0.034 0.000 2.058 202 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 202 E C 2.259 178.796 176.600 -0.105 0.000 0.997 202 E CA 1.494 57.860 56.400 -0.056 0.000 0.801 202 E CB -0.180 29.489 29.700 -0.051 0.000 0.746 202 E HN 0.236 nan 8.360 nan 0.000 0.450 203 V N 1.442 121.231 119.914 -0.209 0.000 2.287 203 V HA -0.303 3.814 4.120 -0.004 0.000 0.248 203 V C 2.338 178.379 176.094 -0.089 0.000 1.053 203 V CA 1.919 64.116 62.300 -0.173 0.000 1.027 203 V CB -0.781 30.906 31.823 -0.227 0.000 0.646 203 V HN 0.350 nan 8.190 nan 0.000 0.447 204 A N -0.524 122.252 122.820 -0.072 0.000 1.933 204 A HA -0.298 4.019 4.320 -0.004 0.000 0.218 204 A C 2.173 179.733 177.584 -0.040 0.000 1.175 204 A CA 2.177 54.184 52.037 -0.050 0.000 0.628 204 A CB -0.511 18.463 19.000 -0.044 0.000 0.814 204 A HN 0.554 nan 8.150 nan 0.000 0.444 205 Q N 0.175 119.958 119.800 -0.028 0.000 2.119 205 Q HA -0.118 4.220 4.340 -0.004 0.000 0.201 205 Q C 2.044 178.026 176.000 -0.030 0.000 0.972 205 Q CA 2.587 58.379 55.803 -0.018 0.000 0.847 205 Q CB -0.774 27.966 28.738 0.004 0.000 0.903 205 Q HN 0.705 nan 8.270 nan 0.000 0.433 206 T N -3.195 111.340 114.554 -0.032 0.000 3.023 206 T HA 0.052 4.400 4.350 -0.004 0.000 0.266 206 T C 0.654 175.336 174.700 -0.031 0.000 1.093 206 T CA 0.654 62.737 62.100 -0.027 0.000 1.129 206 T CB -0.409 68.445 68.868 -0.023 0.000 0.899 206 T HN 0.093 nan 8.240 nan 0.000 0.491 207 T N 3.149 117.681 114.554 -0.038 0.000 2.851 207 T HA 0.619 4.966 4.350 -0.004 0.000 0.298 207 T C 0.531 175.205 174.700 -0.043 0.000 0.977 207 T CA -0.273 61.804 62.100 -0.037 0.000 1.126 207 T CB 0.908 69.752 68.868 -0.039 0.000 0.916 207 T HN 0.599 nan 8.240 nan 0.000 0.529 208 A N 4.206 127.003 122.820 -0.039 0.000 2.406 208 A HA 0.431 4.749 4.320 -0.004 0.000 0.243 208 A C 0.793 178.346 177.584 -0.051 0.000 1.082 208 A CA -0.642 51.369 52.037 -0.044 0.000 0.786 208 A CB -0.007 18.971 19.000 -0.036 0.000 1.029 208 A HN 0.726 nan 8.150 nan 0.000 0.495 209 L N 0.000 121.187 121.223 -0.060 0.000 2.949 209 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 209 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 209 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502