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 1ank_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 R N -1.572 118.798 120.500 -0.216 0.000 2.371 2 R HA 0.651 nan 4.340 nan 0.000 0.312 2 R C -1.269 174.916 176.300 -0.191 0.000 0.980 2 R CA -0.482 55.350 56.100 -0.446 0.000 0.867 2 R CB 0.914 30.919 30.300 -0.492 0.000 1.163 2 R HN 0.079 8.465 8.270 -0.093 -0.171 0.492 3 I N 4.016 124.511 120.570 -0.124 0.000 2.740 3 I HA 0.775 nan 4.170 nan 0.000 0.303 3 I C -1.759 174.378 176.117 0.034 0.000 1.044 3 I CA -1.632 59.653 61.300 -0.025 0.000 1.064 3 I CB 4.561 42.524 38.000 -0.062 0.000 1.249 3 I HN 0.829 8.951 8.210 -0.146 0.000 0.433 4 I N 3.194 123.761 120.570 -0.006 0.000 2.466 4 I HA 0.562 nan 4.170 nan 0.000 0.289 4 I C -1.776 174.334 176.117 -0.011 0.000 1.026 4 I CA -1.112 60.181 61.300 -0.012 0.000 1.078 4 I CB 2.923 40.832 38.000 -0.152 0.000 1.249 4 I HN 0.125 8.316 8.210 -0.031 0.000 0.429 5 L N 6.146 127.405 121.223 0.060 0.000 2.287 5 L HA 0.665 nan 4.340 nan 0.000 0.287 5 L C -1.806 175.149 176.870 0.142 0.000 1.022 5 L CA -0.991 53.938 54.840 0.149 0.000 0.814 5 L CB 0.974 43.154 42.059 0.202 0.000 1.217 5 L HN -0.237 8.038 8.230 0.074 0.000 0.420 6 L N 4.448 125.779 121.223 0.180 0.000 2.334 6 L HA 0.468 nan 4.340 nan 0.000 0.276 6 L C -1.516 175.502 176.870 0.247 0.000 1.014 6 L CA -1.447 53.506 54.840 0.188 0.000 0.815 6 L CB 3.526 45.697 42.059 0.185 0.000 1.268 6 L HN 0.710 9.051 8.230 0.185 0.000 0.428 7 G N 0.651 109.565 108.800 0.190 0.000 2.324 7 G HA2 0.068 nan 3.960 nan 0.000 0.293 7 G HA3 0.068 nan 3.960 nan 0.000 0.293 7 G C -2.287 172.482 174.900 -0.218 0.000 1.297 7 G CA 0.014 45.167 45.100 0.088 0.000 0.853 7 G HN -0.302 8.107 8.290 0.199 0.000 0.535 8 A N -1.640 120.874 122.820 -0.510 0.000 2.256 8 A HA 0.593 nan 4.320 nan 0.000 0.318 8 A C -2.577 174.733 177.584 -0.457 0.000 1.103 8 A CA -3.279 48.185 52.037 -0.955 0.000 0.860 8 A CB 0.119 18.491 19.000 -1.047 0.000 1.182 8 A HN 0.399 8.365 8.150 -0.307 0.000 0.501 9 P HA -0.170 nan 4.420 nan 0.000 0.263 9 P C -0.344 176.860 177.300 -0.160 0.000 1.195 9 P CA 1.357 64.342 63.100 -0.192 0.000 0.762 9 P CB -0.031 31.588 31.700 -0.135 0.000 0.799 10 G N 3.086 111.812 108.800 -0.123 0.000 2.175 10 G HA2 -0.296 nan 3.960 nan 0.000 0.244 10 G HA3 -0.296 nan 3.960 nan 0.000 0.244 10 G C 0.007 174.842 174.900 -0.108 0.000 0.982 10 G CA 0.426 45.476 45.100 -0.083 0.000 0.641 10 G HN 0.145 8.361 8.290 -0.123 0.000 0.527 11 A N -0.622 122.098 122.820 -0.167 0.000 2.172 11 A HA -0.110 nan 4.320 nan 0.000 0.216 11 A C -0.247 177.173 177.584 -0.274 0.000 1.154 11 A CA 1.567 53.498 52.037 -0.176 0.000 0.701 11 A CB -0.447 18.449 19.000 -0.173 0.000 0.789 11 A HN 0.025 8.004 8.150 -0.191 0.057 0.465 12 G N -4.238 104.385 108.800 -0.295 0.000 2.144 12 G HA2 -0.404 nan 3.960 nan 0.000 0.218 12 G HA3 -0.404 nan 3.960 nan 0.000 0.218 12 G C 0.862 175.418 174.900 -0.574 0.000 0.988 12 G CA 0.115 45.015 45.100 -0.334 0.000 0.659 12 G HN 0.002 8.104 8.290 -0.229 0.050 0.522 13 K N 1.083 121.093 120.400 -0.650 0.000 2.026 13 K HA -0.336 nan 4.320 nan 0.000 0.208 13 K C 1.880 178.317 176.600 -0.271 0.000 1.048 13 K CA 3.054 58.972 56.287 -0.615 0.000 0.929 13 K CB -0.463 31.820 32.500 -0.360 0.000 0.713 13 K HN 0.327 8.229 8.250 -0.509 0.042 0.439 14 G N -1.813 106.877 108.800 -0.184 0.000 2.421 14 G HA2 -0.282 nan 3.960 nan 0.000 0.216 14 G HA3 -0.282 nan 3.960 nan 0.000 0.216 14 G C 1.164 176.013 174.900 -0.084 0.000 1.171 14 G CA 1.836 46.877 45.100 -0.100 0.000 0.775 14 G HN 0.411 8.581 8.290 -0.199 0.000 0.543 15 T N 3.854 118.343 114.554 -0.107 0.000 2.635 15 T HA -0.374 nan 4.350 nan 0.000 0.267 15 T C 2.537 177.232 174.700 -0.009 0.000 1.040 15 T CA 4.257 66.312 62.100 -0.075 0.000 1.156 15 T CB -0.719 68.100 68.868 -0.081 0.000 0.863 15 T HN -0.213 7.944 8.240 -0.138 0.000 0.430 16 Q N -0.807 118.997 119.800 0.006 0.000 2.245 16 Q HA -0.138 nan 4.340 nan 0.000 0.201 16 Q C 1.978 178.081 176.000 0.172 0.000 0.955 16 Q CA 1.793 57.687 55.803 0.152 0.000 0.870 16 Q CB -0.866 28.017 28.738 0.241 0.000 0.945 16 Q HN -0.506 7.713 8.270 -0.086 0.000 0.461 17 A N 0.293 123.159 122.820 0.076 0.000 1.948 17 A HA -0.411 nan 4.320 nan 0.000 0.220 17 A C 2.291 179.917 177.584 0.070 0.000 1.177 17 A CA 3.200 55.274 52.037 0.062 0.000 0.636 17 A CB -1.056 17.958 19.000 0.024 0.000 0.815 17 A HN -0.187 7.866 8.150 0.016 0.107 0.449 18 Q N -2.077 117.765 119.800 0.071 0.000 2.119 18 Q HA -0.346 nan 4.340 nan 0.000 0.201 18 Q C 2.207 178.289 176.000 0.137 0.000 0.972 18 Q CA 2.622 58.468 55.803 0.072 0.000 0.847 18 Q CB -0.134 28.627 28.738 0.038 0.000 0.903 18 Q HN -0.577 7.715 8.270 0.052 0.009 0.433 19 F N 1.421 121.394 119.950 0.039 0.000 2.014 19 F HA -0.330 nan 4.527 nan 0.000 0.295 19 F C 1.265 177.141 175.800 0.127 0.000 1.145 19 F CA 2.211 60.251 58.000 0.068 0.000 1.178 19 F CB -0.115 38.930 39.000 0.074 0.000 0.972 19 F HN -0.957 7.406 8.300 0.287 0.109 0.476 20 I N -0.836 119.659 120.570 -0.125 0.000 2.181 20 I HA -0.743 nan 4.170 nan 0.000 0.247 20 I C 1.971 178.095 176.117 0.011 0.000 1.081 20 I CA 4.174 65.387 61.300 -0.145 0.000 1.340 20 I CB -0.266 37.675 38.000 -0.098 0.000 1.036 20 I HN 0.145 8.459 8.210 0.173 0.000 0.417 21 M N -1.192 118.406 119.600 -0.002 0.000 2.086 21 M HA -0.420 nan 4.480 nan 0.000 0.261 21 M C 1.862 178.155 176.300 -0.012 0.000 1.067 21 M CA 4.095 59.404 55.300 0.014 0.000 1.116 21 M CB -0.092 32.524 32.600 0.026 0.000 1.348 21 M HN -0.205 8.070 8.290 0.011 0.022 0.407 22 E N -1.972 118.205 120.200 -0.037 0.000 2.072 22 E HA -0.249 nan 4.350 nan 0.000 0.190 22 E C 1.578 178.099 176.600 -0.132 0.000 0.982 22 E CA 2.264 58.634 56.400 -0.051 0.000 0.803 22 E CB -0.460 29.236 29.700 -0.006 0.000 0.755 22 E HN -0.311 8.034 8.360 -0.025 0.000 0.453 23 K N -1.608 118.630 120.400 -0.270 0.000 2.076 23 K HA -0.144 nan 4.320 nan 0.000 0.204 23 K C 1.988 178.211 176.600 -0.629 0.000 1.051 23 K CA 2.189 58.182 56.287 -0.489 0.000 0.949 23 K CB 0.755 32.758 32.500 -0.828 0.000 0.726 23 K HN -0.564 7.508 8.250 -0.296 0.000 0.443 24 Y N -4.239 115.920 120.300 -0.236 0.000 2.517 24 Y HA -0.039 nan 4.550 nan 0.000 0.281 24 Y C 0.149 175.987 175.900 -0.104 0.000 1.125 24 Y CA 0.547 58.548 58.100 -0.164 0.000 1.283 24 Y CB 0.521 38.871 38.460 -0.184 0.000 1.042 24 Y HN -0.077 8.134 8.280 -0.115 0.000 0.547 25 G N -0.269 108.523 108.800 -0.013 0.000 2.248 25 G HA2 -0.392 nan 3.960 nan 0.000 0.263 25 G HA3 -0.392 nan 3.960 nan 0.000 0.263 25 G C -0.868 174.050 174.900 0.031 0.000 1.082 25 G CA 0.181 45.279 45.100 -0.003 0.000 0.863 25 G HN -0.459 7.775 8.290 -0.039 0.032 0.495 26 I N -4.028 116.571 120.570 0.048 0.000 2.608 26 I HA 0.486 nan 4.170 nan 0.000 0.295 26 I C -2.852 173.306 176.117 0.067 0.000 1.049 26 I CA -3.783 57.554 61.300 0.061 0.000 1.063 26 I CB 2.170 40.204 38.000 0.056 0.000 1.248 26 I HN -0.674 7.566 8.210 0.050 0.000 0.424 27 P HA 0.001 nan 4.420 nan 0.000 0.276 27 P C -1.453 175.901 177.300 0.090 0.000 1.235 27 P CA -0.587 62.558 63.100 0.074 0.000 0.772 27 P CB 0.635 32.377 31.700 0.070 0.000 0.871 28 Q N 3.104 122.940 119.800 0.059 0.000 2.307 28 Q HA 0.308 nan 4.340 nan 0.000 0.259 28 Q C -0.567 175.452 176.000 0.032 0.000 0.998 28 Q CA -0.601 55.236 55.803 0.056 0.000 0.923 28 Q CB 0.502 29.263 28.738 0.039 0.000 1.196 28 Q HN 0.215 8.511 8.270 0.045 0.000 0.416 29 I N 8.954 129.542 120.570 0.031 0.000 2.306 29 I HA 0.139 nan 4.170 nan 0.000 0.288 29 I C -1.898 174.216 176.117 -0.005 0.000 1.036 29 I CA -0.486 60.795 61.300 -0.031 0.000 1.221 29 I CB 0.542 38.470 38.000 -0.120 0.000 1.385 29 I HN 1.092 9.240 8.210 0.073 0.106 0.472 30 S N 6.865 122.558 115.700 -0.011 0.000 2.718 30 S HA 0.491 nan 4.470 nan 0.000 0.294 30 S C 1.152 175.752 174.600 0.001 0.000 1.157 30 S CA -2.683 55.523 58.200 0.010 0.000 1.121 30 S CB 1.338 64.544 63.200 0.009 0.000 1.015 30 S HN 0.317 8.613 8.310 -0.024 0.000 0.479 31 T N 4.811 119.376 114.554 0.019 0.000 2.721 31 T HA -0.307 nan 4.350 nan 0.000 0.268 31 T C 1.589 176.299 174.700 0.016 0.000 1.038 31 T CA 3.731 65.842 62.100 0.018 0.000 1.145 31 T CB -0.464 68.456 68.868 0.086 0.000 0.858 31 T HN 0.204 8.475 8.240 0.051 0.000 0.459 32 G N 1.279 110.091 108.800 0.020 0.000 2.414 32 G HA2 -0.355 nan 3.960 nan 0.000 0.215 32 G HA3 -0.355 nan 3.960 nan 0.000 0.215 32 G C 0.516 175.414 174.900 -0.002 0.000 1.188 32 G CA 2.000 47.106 45.100 0.009 0.000 0.783 32 G HN -0.251 8.032 8.290 0.028 0.023 0.537 33 D N 2.554 122.951 120.400 -0.006 0.000 2.104 33 D HA -0.309 nan 4.640 nan 0.000 0.194 33 D C 2.365 178.656 176.300 -0.016 0.000 0.994 33 D CA 3.407 57.400 54.000 -0.012 0.000 0.830 33 D CB -0.289 40.504 40.800 -0.011 0.000 0.959 33 D HN -0.788 7.581 8.370 -0.002 0.000 0.452 34 M N -0.688 118.900 119.600 -0.020 0.000 2.082 34 M HA -0.487 nan 4.480 nan 0.000 0.258 34 M C 2.537 178.825 176.300 -0.021 0.000 1.069 34 M CA 3.946 59.230 55.300 -0.026 0.000 1.102 34 M CB -0.102 32.474 32.600 -0.040 0.000 1.336 34 M HN -0.535 7.743 8.290 -0.019 0.000 0.404 35 L N -1.718 119.497 121.223 -0.013 0.000 1.989 35 L HA -0.486 nan 4.340 nan 0.000 0.211 35 L C 2.170 179.034 176.870 -0.011 0.000 1.071 35 L CA 3.111 57.946 54.840 -0.009 0.000 0.749 35 L CB -0.804 41.255 42.059 0.001 0.000 0.890 35 L HN 0.405 8.520 8.230 -0.010 0.109 0.431 36 R N -1.977 118.516 120.500 -0.011 0.000 2.117 36 R HA -0.414 nan 4.340 nan 0.000 0.243 36 R C 2.519 178.808 176.300 -0.018 0.000 1.143 36 R CA 3.519 59.610 56.100 -0.014 0.000 0.968 36 R CB -0.244 30.046 30.300 -0.017 0.000 0.863 36 R HN 0.316 8.580 8.270 -0.010 0.000 0.444 37 A N -2.444 120.364 122.820 -0.020 0.000 2.081 37 A HA 0.085 nan 4.320 nan 0.000 0.214 37 A C 1.700 179.272 177.584 -0.020 0.000 1.158 37 A CA 1.956 53.980 52.037 -0.022 0.000 0.724 37 A CB -0.743 18.243 19.000 -0.024 0.000 0.826 37 A HN 0.097 8.128 8.150 -0.019 0.108 0.463 38 A N -0.454 122.355 122.820 -0.018 0.000 1.970 38 A HA -0.112 nan 4.320 nan 0.000 0.216 38 A C 1.785 179.360 177.584 -0.014 0.000 1.170 38 A CA 2.912 54.939 52.037 -0.017 0.000 0.645 38 A CB -0.310 18.679 19.000 -0.018 0.000 0.816 38 A HN 0.226 8.250 8.150 -0.018 0.115 0.447 39 V N -1.167 118.739 119.914 -0.013 0.000 2.453 39 V HA -0.307 nan 4.120 nan 0.000 0.247 39 V C 1.158 177.245 176.094 -0.012 0.000 1.048 39 V CA 3.656 65.949 62.300 -0.011 0.000 1.049 39 V CB -0.737 31.080 31.823 -0.009 0.000 0.672 39 V HN -0.093 8.089 8.190 -0.013 0.000 0.457 40 K N -2.102 118.289 120.400 -0.014 0.000 2.103 40 K HA -0.157 nan 4.320 nan 0.000 0.204 40 K C 1.478 178.069 176.600 -0.015 0.000 1.052 40 K CA 2.103 58.381 56.287 -0.016 0.000 0.945 40 K CB 0.573 33.061 32.500 -0.020 0.000 0.722 40 K HN -0.543 7.698 8.250 -0.016 0.000 0.443 41 S N -3.550 112.141 115.700 -0.015 0.000 2.527 41 S HA -0.016 nan 4.470 nan 0.000 0.222 41 S C 0.878 175.470 174.600 -0.012 0.000 0.985 41 S CA 0.332 58.524 58.200 -0.014 0.000 0.921 41 S CB 1.118 64.309 63.200 -0.015 0.000 0.772 41 S HN -0.609 7.692 8.310 -0.016 0.000 0.529 42 G N 2.604 111.397 108.800 -0.012 0.000 2.298 42 G HA2 -0.420 nan 3.960 nan 0.000 0.287 42 G HA3 -0.420 nan 3.960 nan 0.000 0.287 42 G C -0.816 174.078 174.900 -0.010 0.000 1.075 42 G CA 0.244 45.338 45.100 -0.010 0.000 0.960 42 G HN -0.511 7.681 8.290 -0.013 0.091 0.502 43 S N -0.156 115.537 115.700 -0.012 0.000 2.549 43 S HA -0.037 nan 4.470 nan 0.000 0.279 43 S C 0.776 175.369 174.600 -0.011 0.000 1.321 43 S CA -0.177 58.016 58.200 -0.012 0.000 1.054 43 S CB 1.260 64.451 63.200 -0.015 0.000 0.899 43 S HN -0.008 8.184 8.310 -0.013 0.111 0.497 44 E N 6.875 127.068 120.200 -0.010 0.000 2.118 44 E HA -0.268 nan 4.350 nan 0.000 0.195 44 E C 0.286 176.880 176.600 -0.010 0.000 0.992 44 E CA 2.805 59.199 56.400 -0.009 0.000 0.804 44 E CB 0.154 29.848 29.700 -0.009 0.000 0.741 44 E HN 0.572 8.926 8.360 -0.011 0.000 0.458 45 L N -1.733 119.483 121.223 -0.013 0.000 2.389 45 L HA -0.008 nan 4.340 nan 0.000 0.265 45 L C -0.741 176.120 176.870 -0.016 0.000 1.167 45 L CA -0.315 54.516 54.840 -0.015 0.000 1.045 45 L CB -0.909 41.138 42.059 -0.019 0.000 1.351 45 L HN -0.523 7.692 8.230 -0.014 0.006 0.419 46 G N 4.192 112.985 108.800 -0.012 0.000 3.345 46 G HA2 -0.178 nan 3.960 nan 0.000 0.199 46 G HA3 -0.178 nan 3.960 nan 0.000 0.199 46 G C 0.128 175.024 174.900 -0.008 0.000 1.057 46 G CA 0.590 45.683 45.100 -0.011 0.000 0.865 46 G HN 0.088 8.605 8.290 -0.009 -0.233 0.449 47 K N 2.326 122.721 120.400 -0.008 0.000 2.442 47 K HA -0.375 nan 4.320 nan 0.000 0.200 47 K C 1.760 178.358 176.600 -0.004 0.000 1.045 47 K CA 2.596 58.879 56.287 -0.007 0.000 0.937 47 K CB -0.432 32.064 32.500 -0.007 0.000 0.757 47 K HN -0.057 8.188 8.250 -0.009 0.000 0.474 48 Q N -2.472 117.326 119.800 -0.002 0.000 2.403 48 Q HA -0.018 nan 4.340 nan 0.000 0.203 48 Q C 0.620 176.621 176.000 0.002 0.000 0.932 48 Q CA 1.248 57.051 55.803 -0.000 0.000 0.945 48 Q CB -1.030 27.708 28.738 0.001 0.000 1.045 48 Q HN -0.052 8.129 8.270 -0.003 0.087 0.511 49 A N -1.541 121.280 122.820 0.002 0.000 2.307 49 A HA 0.148 nan 4.320 nan 0.000 0.218 49 A C 0.128 177.714 177.584 0.003 0.000 1.228 49 A CA 0.113 52.153 52.037 0.004 0.000 0.857 49 A CB -0.221 18.783 19.000 0.006 0.000 0.897 49 A HN 0.042 8.115 8.150 -0.000 0.076 0.495 50 K N 0.193 120.593 120.400 0.001 0.000 1.973 50 K HA -0.323 nan 4.320 nan 0.000 0.212 50 K C 0.703 177.304 176.600 0.001 0.000 1.047 50 K CA 4.016 60.302 56.287 -0.001 0.000 0.937 50 K CB -0.316 32.182 32.500 -0.002 0.000 0.721 50 K HN -0.631 7.521 8.250 0.000 0.098 0.440 51 D N -2.347 118.054 120.400 0.002 0.000 2.219 51 D HA -0.149 nan 4.640 nan 0.000 0.205 51 D C 2.551 178.853 176.300 0.004 0.000 0.970 51 D CA 2.953 56.954 54.000 0.003 0.000 0.851 51 D CB -0.629 40.172 40.800 0.003 0.000 0.943 51 D HN 0.287 8.658 8.370 0.001 0.000 0.488 52 I N -0.179 120.394 120.570 0.006 0.000 2.113 52 I HA -0.415 nan 4.170 nan 0.000 0.238 52 I C 1.778 177.900 176.117 0.009 0.000 1.070 52 I CA 2.695 64.001 61.300 0.009 0.000 1.332 52 I CB -0.671 37.335 38.000 0.010 0.000 1.044 52 I HN -0.429 7.750 8.210 0.005 0.035 0.402 53 M N -1.360 118.244 119.600 0.008 0.000 2.117 53 M HA -0.434 nan 4.480 nan 0.000 0.262 53 M C 3.008 179.311 176.300 0.005 0.000 1.065 53 M CA 3.988 59.292 55.300 0.007 0.000 1.114 53 M CB -0.424 32.179 32.600 0.005 0.000 1.361 53 M HN -0.430 7.865 8.290 0.007 0.000 0.408 54 D N 0.453 120.855 120.400 0.003 0.000 2.182 54 D HA -0.249 nan 4.640 nan 0.000 0.201 54 D C 0.467 176.770 176.300 0.004 0.000 0.986 54 D CA 3.015 57.016 54.000 0.002 0.000 0.847 54 D CB -0.679 40.121 40.800 0.001 0.000 0.942 54 D HN -0.273 8.099 8.370 0.003 0.000 0.467 55 A N -4.892 117.932 122.820 0.006 0.000 2.167 55 A HA -0.016 nan 4.320 nan 0.000 0.214 55 A C 0.571 178.161 177.584 0.011 0.000 1.151 55 A CA 0.395 52.437 52.037 0.008 0.000 0.735 55 A CB 0.027 19.032 19.000 0.009 0.000 0.802 55 A HN -0.680 7.352 8.150 0.006 0.122 0.467 56 G N -3.341 105.465 108.800 0.011 0.000 2.225 56 G HA2 -0.405 nan 3.960 nan 0.000 0.254 56 G HA3 -0.405 nan 3.960 nan 0.000 0.254 56 G C -0.052 174.859 174.900 0.018 0.000 0.988 56 G CA 0.141 45.249 45.100 0.014 0.000 0.625 56 G HN -0.223 7.877 8.290 0.009 0.195 0.527 57 K N 0.606 121.017 120.400 0.017 0.000 2.219 57 K HA 0.147 nan 4.320 nan 0.000 0.258 57 K C 0.093 176.705 176.600 0.021 0.000 1.008 57 K CA -0.243 56.055 56.287 0.019 0.000 0.928 57 K CB 0.771 33.281 32.500 0.016 0.000 0.983 57 K HN -0.679 7.486 8.250 0.015 0.094 0.484 58 L N 2.353 123.590 121.223 0.023 0.000 2.349 58 L HA -0.007 nan 4.340 nan 0.000 0.275 58 L C 0.149 177.034 176.870 0.024 0.000 1.115 58 L CA 0.141 54.997 54.840 0.026 0.000 0.820 58 L CB 0.366 42.439 42.059 0.024 0.000 1.135 58 L HN -0.026 8.536 8.230 0.022 -0.318 0.445 59 V N 1.619 121.550 119.914 0.029 0.000 2.881 59 V HA 0.081 nan 4.120 nan 0.000 0.303 59 V C 0.532 176.645 176.094 0.032 0.000 1.070 59 V CA -0.966 61.351 62.300 0.028 0.000 1.074 59 V CB 0.161 32.002 31.823 0.030 0.000 1.012 59 V HN -0.017 8.193 8.190 0.034 0.000 0.482 60 T N 0.474 115.044 114.554 0.027 0.000 2.905 60 T HA -0.005 nan 4.350 nan 0.000 0.299 60 T C 1.120 175.845 174.700 0.042 0.000 1.024 60 T CA 0.047 62.164 62.100 0.028 0.000 1.151 60 T CB 0.723 69.605 68.868 0.022 0.000 0.987 60 T HN -0.067 8.186 8.240 0.023 0.000 0.535 61 D N 5.960 126.385 120.400 0.043 0.000 2.191 61 D HA -0.476 nan 4.640 nan 0.000 0.195 61 D C 1.904 178.250 176.300 0.077 0.000 1.003 61 D CA 3.728 57.767 54.000 0.066 0.000 0.867 61 D CB -0.128 40.697 40.800 0.041 0.000 0.926 61 D HN 0.393 8.781 8.370 0.030 0.000 0.450 62 E N -1.297 118.932 120.200 0.049 0.000 2.077 62 E HA -0.241 nan 4.350 nan 0.000 0.193 62 E C 2.256 178.877 176.600 0.034 0.000 0.989 62 E CA 2.669 59.093 56.400 0.040 0.000 0.800 62 E CB -0.264 29.452 29.700 0.026 0.000 0.746 62 E HN 0.181 8.538 8.360 0.038 0.026 0.452 63 L N -0.525 120.716 121.223 0.031 0.000 2.109 63 L HA -0.168 nan 4.340 nan 0.000 0.207 63 L C 1.991 178.872 176.870 0.017 0.000 1.086 63 L CA 2.830 57.681 54.840 0.018 0.000 0.760 63 L CB -0.129 41.940 42.059 0.016 0.000 0.910 63 L HN -0.548 7.702 8.230 0.033 0.000 0.437 64 V N 0.207 120.149 119.914 0.047 0.000 2.453 64 V HA -0.424 nan 4.120 nan 0.000 0.247 64 V C 1.941 178.044 176.094 0.014 0.000 1.048 64 V CA 4.748 67.081 62.300 0.055 0.000 1.049 64 V CB -0.584 31.323 31.823 0.141 0.000 0.672 64 V HN -0.695 7.534 8.190 0.064 0.000 0.457 65 I N -0.657 119.965 120.570 0.087 0.000 2.208 65 I HA -0.579 nan 4.170 nan 0.000 0.245 65 I C 1.314 177.384 176.117 -0.078 0.000 1.097 65 I CA 4.707 66.028 61.300 0.036 0.000 1.363 65 I CB -0.405 37.668 38.000 0.122 0.000 1.051 65 I HN 0.211 8.494 8.210 0.122 0.000 0.413 66 A N -0.725 122.070 122.820 -0.041 0.000 1.969 66 A HA -0.241 nan 4.320 nan 0.000 0.218 66 A C 2.173 179.709 177.584 -0.081 0.000 1.169 66 A CA 2.998 55.005 52.037 -0.050 0.000 0.635 66 A CB -0.922 18.063 19.000 -0.025 0.000 0.810 66 A HN -0.635 7.500 8.150 -0.007 0.010 0.445 67 L N -1.472 119.696 121.223 -0.092 0.000 2.072 67 L HA -0.343 nan 4.340 nan 0.000 0.205 67 L C 2.200 178.970 176.870 -0.167 0.000 1.079 67 L CA 2.901 57.678 54.840 -0.106 0.000 0.752 67 L CB 0.110 42.117 42.059 -0.086 0.000 0.906 67 L HN -0.534 7.548 8.230 -0.076 0.102 0.436 68 V N 0.282 120.036 119.914 -0.267 0.000 2.343 68 V HA -0.517 nan 4.120 nan 0.000 0.247 68 V C 2.098 178.017 176.094 -0.292 0.000 1.051 68 V CA 4.797 66.864 62.300 -0.388 0.000 1.036 68 V CB -0.990 30.364 31.823 -0.782 0.000 0.654 68 V HN 0.022 8.047 8.190 -0.274 0.000 0.451 69 K N -1.435 118.832 120.400 -0.223 0.000 2.113 69 K HA -0.287 nan 4.320 nan 0.000 0.208 69 K C 2.283 178.810 176.600 -0.122 0.000 1.047 69 K CA 2.371 58.571 56.287 -0.146 0.000 0.928 69 K CB -0.988 31.457 32.500 -0.091 0.000 0.716 69 K HN 0.149 8.267 8.250 -0.221 0.000 0.446 70 E N -2.184 117.947 120.200 -0.115 0.000 2.051 70 E HA -0.255 nan 4.350 nan 0.000 0.192 70 E C 1.683 178.222 176.600 -0.102 0.000 0.991 70 E CA 2.393 58.739 56.400 -0.090 0.000 0.799 70 E CB 0.081 29.735 29.700 -0.078 0.000 0.748 70 E HN -0.654 7.539 8.360 -0.122 0.095 0.449 71 R N -2.270 118.149 120.500 -0.135 0.000 2.073 71 R HA -0.153 nan 4.340 nan 0.000 0.234 71 R C 2.058 178.264 176.300 -0.157 0.000 1.134 71 R CA 0.860 56.875 56.100 -0.141 0.000 0.952 71 R CB 0.485 30.681 30.300 -0.174 0.000 0.850 71 R HN -0.747 7.351 8.270 -0.155 0.079 0.433 72 I N -0.307 120.137 120.570 -0.210 0.000 2.455 72 I HA -0.234 nan 4.170 nan 0.000 0.303 72 I C -1.070 174.977 176.117 -0.117 0.000 1.180 72 I CA 1.868 63.034 61.300 -0.222 0.000 1.469 72 I CB -1.411 36.403 38.000 -0.310 0.000 1.480 72 I HN -0.253 7.819 8.210 -0.231 0.000 0.669 73 A N 5.407 128.182 122.820 -0.076 0.000 1.790 73 A HA -0.010 nan 4.320 nan 0.000 0.174 73 A C -0.576 176.995 177.584 -0.022 0.000 2.050 73 A CA 0.225 52.239 52.037 -0.038 0.000 1.622 73 A CB 0.977 19.953 19.000 -0.041 0.000 1.619 73 A HN 0.087 8.170 8.150 -0.081 0.019 0.280 74 Q N 0.785 120.566 119.800 -0.031 0.000 2.330 74 Q HA -0.054 nan 4.340 nan 0.000 0.279 74 Q C 0.572 176.572 176.000 0.001 0.000 1.024 74 Q CA -0.398 55.395 55.803 -0.016 0.000 0.900 74 Q CB 0.126 28.850 28.738 -0.023 0.000 1.221 74 Q HN -0.405 7.836 8.270 -0.049 0.000 0.396 75 E N 4.790 124.995 120.200 0.008 0.000 2.113 75 E HA -0.534 nan 4.350 nan 0.000 0.210 75 E C 1.681 178.300 176.600 0.031 0.000 1.040 75 E CA 3.397 59.808 56.400 0.019 0.000 0.847 75 E CB -0.543 29.166 29.700 0.015 0.000 0.755 75 E HN 0.624 8.986 8.360 0.003 0.000 0.459 76 D N -2.568 117.848 120.400 0.027 0.000 2.200 76 D HA -0.301 nan 4.640 nan 0.000 0.192 76 D C 0.449 176.792 176.300 0.072 0.000 1.008 76 D CA 2.372 56.396 54.000 0.040 0.000 0.872 76 D CB -0.796 40.022 40.800 0.029 0.000 0.923 76 D HN 0.242 8.622 8.370 0.018 0.000 0.447 77 C N -0.713 118.629 119.300 0.071 0.000 2.460 77 C HA 0.127 nan 4.460 nan 0.000 0.322 77 C C 0.696 175.800 174.990 0.189 0.000 1.333 77 C CA -1.168 57.929 59.018 0.132 0.000 1.631 77 C CB -2.110 25.634 27.740 0.007 0.000 1.672 77 C HN -0.118 8.010 8.230 0.037 0.124 0.596 78 R N 2.855 123.431 120.500 0.126 0.000 2.060 78 R HA -0.113 nan 4.340 nan 0.000 0.206 78 R C 1.222 177.584 176.300 0.105 0.000 1.226 78 R CA 1.974 58.137 56.100 0.105 0.000 1.002 78 R CB 0.367 30.704 30.300 0.062 0.000 0.791 78 R HN 0.040 8.250 8.270 0.096 0.118 0.489 79 N N 0.153 118.892 118.700 0.064 0.000 2.585 79 N HA -0.101 nan 4.740 nan 0.000 0.213 79 N C -0.863 174.648 175.510 0.002 0.000 1.385 79 N CA 0.186 53.254 53.050 0.031 0.000 0.871 79 N CB -1.259 37.242 38.487 0.023 0.000 1.154 79 N HN 0.268 8.683 8.380 0.058 0.000 0.474 80 G N -2.697 106.105 108.800 0.002 0.000 2.357 80 G HA2 -0.173 nan 3.960 nan 0.000 0.643 80 G HA3 -0.173 nan 3.960 nan 0.000 0.643 80 G C -2.721 172.212 174.900 0.055 0.000 1.358 80 G CA -0.254 44.758 45.100 -0.146 0.000 0.986 80 G HN -0.326 7.874 8.290 0.089 0.143 0.620 81 F N -6.801 113.161 119.950 0.020 0.000 2.744 81 F HA 0.452 nan 4.527 nan 0.000 0.311 81 F C -2.744 173.064 175.800 0.013 0.000 1.144 81 F CA -1.418 56.590 58.000 0.014 0.000 0.938 81 F CB 1.623 40.629 39.000 0.011 0.000 1.292 81 F HN -0.072 7.872 8.300 -0.594 0.000 0.444 82 L N -0.503 120.904 121.223 0.307 0.000 2.341 82 L HA 0.816 nan 4.340 nan 0.000 0.278 82 L C -2.173 174.838 176.870 0.235 0.000 1.005 82 L CA -1.646 53.313 54.840 0.198 0.000 0.818 82 L CB 3.404 45.512 42.059 0.082 0.000 1.259 82 L HN 0.429 8.821 8.230 0.271 0.000 0.418 83 L N 5.650 127.016 121.223 0.238 0.000 2.264 83 L HA 0.469 nan 4.340 nan 0.000 0.289 83 L C -1.932 175.024 176.870 0.143 0.000 1.044 83 L CA -0.410 54.551 54.840 0.201 0.000 0.807 83 L CB 0.637 42.860 42.059 0.272 0.000 1.192 83 L HN 0.917 9.175 8.230 0.225 0.107 0.425 84 D N 3.335 123.803 120.400 0.113 0.000 2.471 84 D HA 0.245 nan 4.640 nan 0.000 0.245 84 D C -0.595 175.760 176.300 0.092 0.000 1.116 84 D CA -1.020 53.028 54.000 0.080 0.000 0.853 84 D CB 1.849 42.675 40.800 0.043 0.000 1.123 84 D HN 0.598 8.925 8.370 0.101 0.104 0.540 85 G N 2.861 111.719 108.800 0.097 0.000 2.157 85 G HA2 -0.390 nan 3.960 nan 0.000 0.248 85 G HA3 -0.390 nan 3.960 nan 0.000 0.248 85 G C -2.207 172.799 174.900 0.176 0.000 0.979 85 G CA 0.582 45.743 45.100 0.103 0.000 0.650 85 G HN 0.236 8.577 8.290 0.085 0.000 0.529 86 F N -0.421 119.547 119.950 0.029 0.000 2.588 86 F HA 0.351 nan 4.527 nan 0.000 0.314 86 F C -3.276 172.554 175.800 0.049 0.000 1.134 86 F CA -3.501 54.518 58.000 0.031 0.000 0.961 86 F CB 3.441 42.449 39.000 0.012 0.000 1.239 86 F HN -0.632 7.750 8.300 0.231 0.057 0.448 87 P HA 0.242 nan 4.420 nan 0.000 0.282 87 P C -1.850 175.251 177.300 -0.332 0.000 1.249 87 P CA -0.727 61.842 63.100 -0.885 0.000 0.806 87 P CB 1.090 32.367 31.700 -0.706 0.000 0.984 88 R N 0.455 120.785 120.500 -0.283 0.000 2.437 88 R HA 0.199 nan 4.340 nan 0.000 0.257 88 R C -0.750 175.492 176.300 -0.098 0.000 0.927 88 R CA -0.212 55.829 56.100 -0.098 0.000 1.078 88 R CB 1.787 32.077 30.300 -0.016 0.000 1.161 88 R HN 0.673 9.165 8.270 -0.390 -0.456 0.529 89 T N -8.235 106.219 114.554 -0.168 0.000 2.853 89 T HA 0.248 nan 4.350 nan 0.000 0.311 89 T C -0.543 174.024 174.700 -0.221 0.000 1.307 89 T CA -1.836 60.176 62.100 -0.146 0.000 1.019 89 T CB 2.996 71.805 68.868 -0.098 0.000 1.264 89 T HN -0.965 7.123 8.240 -0.252 0.000 0.497 90 I N 0.505 120.952 120.570 -0.204 0.000 2.208 90 I HA -0.258 nan 4.170 nan 0.000 0.245 90 I C -1.012 174.980 176.117 -0.208 0.000 1.097 90 I CA 5.296 66.428 61.300 -0.281 0.000 1.363 90 I CB -1.717 36.198 38.000 -0.142 0.000 1.051 90 I HN 0.806 8.930 8.210 -0.144 0.000 0.413 91 P HA -0.185 nan 4.420 nan 0.000 0.222 91 P C 1.582 178.842 177.300 -0.067 0.000 1.147 91 P CA 2.756 65.820 63.100 -0.059 0.000 0.790 91 P CB -0.436 31.245 31.700 -0.031 0.000 0.780 92 Q N -1.660 118.058 119.800 -0.137 0.000 2.096 92 Q HA -0.245 nan 4.340 nan 0.000 0.197 92 Q C 1.944 177.820 176.000 -0.207 0.000 0.964 92 Q CA 3.034 58.732 55.803 -0.175 0.000 0.838 92 Q CB -0.135 28.375 28.738 -0.379 0.000 0.906 92 Q HN -0.490 7.527 8.270 -0.167 0.152 0.444 93 A N 0.113 122.758 122.820 -0.291 0.000 1.930 93 A HA -0.278 nan 4.320 nan 0.000 0.217 93 A C 2.184 179.730 177.584 -0.063 0.000 1.175 93 A CA 3.055 54.940 52.037 -0.254 0.000 0.627 93 A CB -0.790 17.785 19.000 -0.709 0.000 0.815 93 A HN -0.271 7.583 8.150 -0.344 0.090 0.443 94 D N -1.328 119.045 120.400 -0.044 0.000 2.144 94 D HA -0.271 nan 4.640 nan 0.000 0.199 94 D C 1.967 178.314 176.300 0.079 0.000 0.984 94 D CA 3.209 57.253 54.000 0.073 0.000 0.834 94 D CB -0.451 40.383 40.800 0.057 0.000 0.955 94 D HN 0.241 8.539 8.370 -0.120 0.000 0.465 95 A N -0.325 122.535 122.820 0.067 0.000 1.883 95 A HA -0.260 nan 4.320 nan 0.000 0.217 95 A C 2.086 179.748 177.584 0.131 0.000 1.186 95 A CA 2.963 55.059 52.037 0.098 0.000 0.624 95 A CB -0.686 18.387 19.000 0.121 0.000 0.822 95 A HN -0.638 7.519 8.150 0.034 0.014 0.444 96 M N -1.897 117.807 119.600 0.173 0.000 2.108 96 M HA -0.444 nan 4.480 nan 0.000 0.261 96 M C 1.878 178.278 176.300 0.166 0.000 1.066 96 M CA 3.752 59.176 55.300 0.206 0.000 1.107 96 M CB -0.028 32.731 32.600 0.266 0.000 1.356 96 M HN -0.641 7.747 8.290 0.164 0.000 0.406 97 K N -1.078 119.416 120.400 0.157 0.000 2.002 97 K HA -0.337 nan 4.320 nan 0.000 0.209 97 K C 2.912 179.574 176.600 0.103 0.000 1.048 97 K CA 3.459 59.830 56.287 0.140 0.000 0.930 97 K CB -0.066 32.522 32.500 0.146 0.000 0.714 97 K HN -0.492 7.761 8.250 0.154 0.089 0.438 98 E N -1.888 118.365 120.200 0.090 0.000 2.347 98 E HA -0.159 nan 4.350 nan 0.000 0.196 98 E C 1.202 177.842 176.600 0.067 0.000 1.008 98 E CA 2.136 58.577 56.400 0.069 0.000 0.852 98 E CB -0.584 29.151 29.700 0.057 0.000 0.783 98 E HN 0.002 8.418 8.360 0.095 0.000 0.505 99 A N -1.472 121.396 122.820 0.081 0.000 2.169 99 A HA 0.058 nan 4.320 nan 0.000 0.212 99 A C 0.177 177.805 177.584 0.074 0.000 1.153 99 A CA 0.093 52.174 52.037 0.072 0.000 0.756 99 A CB 0.064 19.111 19.000 0.078 0.000 0.813 99 A HN -0.247 7.793 8.150 0.098 0.168 0.471 100 G N -2.028 106.823 108.800 0.084 0.000 2.171 100 G HA2 -0.354 nan 3.960 nan 0.000 0.238 100 G HA3 -0.354 nan 3.960 nan 0.000 0.238 100 G C -0.606 174.355 174.900 0.101 0.000 1.039 100 G CA -0.154 44.994 45.100 0.080 0.000 0.759 100 G HN -0.590 7.580 8.290 0.091 0.174 0.501 101 I N 0.690 121.339 120.570 0.131 0.000 2.359 101 I HA -0.091 nan 4.170 nan 0.000 0.284 101 I C -1.396 174.829 176.117 0.181 0.000 1.018 101 I CA -0.537 60.867 61.300 0.174 0.000 1.173 101 I CB 0.055 38.181 38.000 0.210 0.000 1.326 101 I HN -0.107 8.183 8.210 0.132 0.000 0.462 102 N N 7.684 126.469 118.700 0.142 0.000 2.432 102 N HA 0.351 nan 4.740 nan 0.000 0.292 102 N C -1.817 173.738 175.510 0.076 0.000 1.193 102 N CA -0.452 52.670 53.050 0.119 0.000 0.878 102 N CB 2.964 41.500 38.487 0.081 0.000 1.252 102 N HN 0.089 8.542 8.380 0.122 0.000 0.520 103 V N -5.589 114.358 119.914 0.054 0.000 3.074 103 V HA 0.644 nan 4.120 nan 0.000 0.314 103 V C -1.420 174.644 176.094 -0.050 0.000 1.117 103 V CA -2.538 59.751 62.300 -0.019 0.000 1.014 103 V CB 3.243 35.064 31.823 -0.003 0.000 1.057 103 V HN 0.256 8.499 8.190 0.087 0.000 0.438 104 D N 0.076 120.427 120.400 -0.081 0.000 2.149 104 D HA 0.200 nan 4.640 nan 0.000 0.206 104 D C -0.115 175.966 176.300 -0.364 0.000 0.967 104 D CA 3.205 57.091 54.000 -0.190 0.000 0.848 104 D CB 1.968 42.705 40.800 -0.105 0.000 0.998 104 D HN 0.159 8.487 8.370 -0.071 0.000 0.474 105 Y N -4.218 116.031 120.300 -0.085 0.000 2.442 105 Y HA 0.337 nan 4.550 nan 0.000 0.344 105 Y C -1.798 174.024 175.900 -0.130 0.000 0.976 105 Y CA -0.879 57.163 58.100 -0.098 0.000 1.040 105 Y CB 3.514 41.896 38.460 -0.131 0.000 1.228 105 Y HN -0.737 7.622 8.280 0.132 0.000 0.451 106 V N 2.774 122.682 119.914 -0.009 0.000 2.407 106 V HA 0.639 nan 4.120 nan 0.000 0.291 106 V C -1.556 174.378 176.094 -0.267 0.000 1.018 106 V CA -0.902 61.314 62.300 -0.141 0.000 0.842 106 V CB 0.959 32.678 31.823 -0.173 0.000 0.996 106 V HN 0.700 8.900 8.190 0.016 0.000 0.426 107 L N 6.781 127.862 121.223 -0.237 0.000 2.334 107 L HA 0.758 nan 4.340 nan 0.000 0.275 107 L C -1.713 174.959 176.870 -0.330 0.000 1.036 107 L CA -1.234 53.389 54.840 -0.362 0.000 0.807 107 L CB 2.191 44.052 42.059 -0.329 0.000 1.231 107 L HN 1.122 9.165 8.230 -0.141 0.103 0.438 108 E N 0.757 120.697 120.200 -0.434 0.000 2.210 108 E HA 0.568 nan 4.350 nan 0.000 0.266 108 E C -1.675 174.790 176.600 -0.225 0.000 0.883 108 E CA -1.949 54.342 56.400 -0.181 0.000 0.761 108 E CB 3.784 33.428 29.700 -0.094 0.000 1.156 108 E HN 0.457 8.493 8.360 -0.540 0.000 0.412 109 F N 5.066 125.005 119.950 -0.018 0.000 2.332 109 F HA 0.341 nan 4.527 nan 0.000 0.368 109 F C -1.342 174.458 175.800 0.001 0.000 1.110 109 F CA -0.755 57.234 58.000 -0.019 0.000 1.087 109 F CB 0.872 39.853 39.000 -0.033 0.000 1.235 109 F HN 0.686 9.208 8.300 0.371 0.000 0.470 110 D N 4.285 124.774 120.400 0.148 0.000 2.302 110 D HA 0.205 nan 4.640 nan 0.000 0.248 110 D C -1.839 174.518 176.300 0.095 0.000 1.094 110 D CA 0.516 54.585 54.000 0.115 0.000 0.897 110 D CB 2.766 43.615 40.800 0.081 0.000 1.200 110 D HN 0.356 8.775 8.370 0.082 0.000 0.429 111 V N -2.507 117.451 119.914 0.073 0.000 2.871 111 V HA 0.229 nan 4.120 nan 0.000 0.283 111 V C -2.840 173.283 176.094 0.048 0.000 1.422 111 V CA -3.104 59.221 62.300 0.041 0.000 0.943 111 V CB 2.094 33.925 31.823 0.015 0.000 1.125 111 V HN 0.030 8.272 8.190 0.086 0.000 0.440 112 P HA 0.344 nan 4.420 nan 0.000 0.276 112 P C 0.675 178.012 177.300 0.062 0.000 1.230 112 P CA -0.310 62.827 63.100 0.062 0.000 0.776 112 P CB 1.063 32.790 31.700 0.045 0.000 0.888 113 D N 3.921 124.380 120.400 0.098 0.000 2.276 113 D HA -0.405 nan 4.640 nan 0.000 0.200 113 D C 2.147 178.487 176.300 0.067 0.000 1.004 113 D CA 3.150 57.209 54.000 0.099 0.000 0.898 113 D CB -0.466 40.433 40.800 0.166 0.000 0.906 113 D HN 0.627 9.077 8.370 0.133 0.000 0.457 114 E N -1.633 118.600 120.200 0.055 0.000 2.338 114 E HA -0.185 nan 4.350 nan 0.000 0.197 114 E C 1.275 177.902 176.600 0.044 0.000 1.007 114 E CA 2.034 58.462 56.400 0.046 0.000 0.849 114 E CB -0.581 29.142 29.700 0.038 0.000 0.774 114 E HN 0.221 8.566 8.360 0.054 0.047 0.506 115 L N -2.439 118.804 121.223 0.034 0.000 2.477 115 L HA -0.002 nan 4.340 nan 0.000 0.220 115 L C 0.943 177.844 176.870 0.053 0.000 1.106 115 L CA 1.357 56.217 54.840 0.033 0.000 0.851 115 L CB -0.241 41.814 42.059 -0.006 0.000 0.994 115 L HN -0.228 7.972 8.230 0.030 0.048 0.462 116 I N -0.557 120.035 120.570 0.037 0.000 2.194 116 I HA -0.508 nan 4.170 nan 0.000 0.246 116 I C 2.131 178.280 176.117 0.053 0.000 1.093 116 I CA 2.413 63.729 61.300 0.028 0.000 1.355 116 I CB -1.775 36.225 38.000 -0.000 0.000 1.046 116 I HN -0.659 7.463 8.210 0.033 0.108 0.413 117 V N 0.218 120.168 119.914 0.060 0.000 2.214 117 V HA -0.486 nan 4.120 nan 0.000 0.245 117 V C 2.060 178.209 176.094 0.092 0.000 1.047 117 V CA 4.696 67.033 62.300 0.063 0.000 0.998 117 V CB -0.626 31.230 31.823 0.055 0.000 0.633 117 V HN -0.238 7.986 8.190 0.057 0.000 0.446 118 D N -1.700 118.782 120.400 0.137 0.000 2.133 118 D HA -0.328 nan 4.640 nan 0.000 0.195 118 D C 3.027 179.507 176.300 0.300 0.000 0.997 118 D CA 3.347 57.470 54.000 0.205 0.000 0.840 118 D CB -0.564 40.426 40.800 0.317 0.000 0.947 118 D HN 0.102 8.549 8.370 0.128 0.000 0.452 119 R N -0.612 120.087 120.500 0.332 0.000 2.094 119 R HA -0.308 nan 4.340 nan 0.000 0.239 119 R C 2.852 179.284 176.300 0.220 0.000 1.137 119 R CA 3.073 59.409 56.100 0.393 0.000 0.943 119 R CB 0.025 30.453 30.300 0.215 0.000 0.850 119 R HN -0.621 7.798 8.270 0.253 0.002 0.433 120 I N -1.357 119.273 120.570 0.100 0.000 2.252 120 I HA -0.257 nan 4.170 nan 0.000 0.245 120 I C 2.297 178.400 176.117 -0.024 0.000 1.102 120 I CA 2.821 64.137 61.300 0.026 0.000 1.385 120 I CB -0.435 37.572 38.000 0.011 0.000 1.064 120 I HN -0.199 8.069 8.210 0.097 0.000 0.414 121 V N -6.273 113.628 119.914 -0.021 0.000 3.590 121 V HA 0.075 nan 4.120 nan 0.000 0.272 121 V C 0.020 176.028 176.094 -0.144 0.000 1.233 121 V CA 0.991 63.257 62.300 -0.057 0.000 1.182 121 V CB -2.299 29.508 31.823 -0.026 0.000 0.901 121 V HN -0.147 8.055 8.190 0.020 0.000 0.485 122 G N -1.208 107.430 108.800 -0.271 0.000 4.385 122 G HA2 0.167 nan 3.960 nan 0.000 0.283 122 G HA3 0.167 nan 3.960 nan 0.000 0.283 122 G C -2.260 172.289 174.900 -0.585 0.000 1.020 122 G CA -0.207 44.581 45.100 -0.520 0.000 0.790 122 G HN -0.716 7.331 8.290 -0.220 0.111 0.420 123 R N 0.663 120.990 120.500 -0.288 0.000 2.390 123 R HA 0.171 nan 4.340 nan 0.000 0.291 123 R C -1.769 174.490 176.300 -0.069 0.000 1.070 123 R CA 0.539 56.560 56.100 -0.132 0.000 1.014 123 R CB 0.661 30.934 30.300 -0.045 0.000 1.007 123 R HN -0.769 7.379 8.270 -0.203 0.000 0.466 124 R N 4.649 125.154 120.500 0.008 0.000 2.500 124 R HA 0.381 nan 4.340 nan 0.000 0.299 124 R C -1.431 174.954 176.300 0.142 0.000 1.038 124 R CA -2.401 53.735 56.100 0.061 0.000 0.903 124 R CB 1.746 32.085 30.300 0.064 0.000 1.177 124 R HN 0.124 8.419 8.270 0.043 0.000 0.455 125 V N -1.624 118.349 119.914 0.097 0.000 2.973 125 V HA 0.698 nan 4.120 nan 0.000 0.314 125 V C -1.716 174.484 176.094 0.175 0.000 1.066 125 V CA -3.216 59.152 62.300 0.113 0.000 1.021 125 V CB 2.225 34.071 31.823 0.039 0.000 1.076 125 V HN 0.112 8.335 8.190 0.056 0.000 0.462 126 H N 2.823 121.948 119.070 0.093 0.000 2.572 126 H HA 0.357 nan 4.556 nan 0.000 0.248 126 H C 0.337 175.693 175.328 0.047 0.000 1.397 126 H CA -1.622 54.485 56.048 0.097 0.000 1.319 126 H CB 0.903 30.760 29.762 0.159 0.000 1.452 126 H HN 0.221 8.627 8.280 0.211 0.000 0.535 127 A N 8.622 131.307 122.820 -0.224 0.000 1.985 127 A HA -0.283 nan 4.320 nan 0.000 0.223 127 A C -0.938 176.514 177.584 -0.220 0.000 1.189 127 A CA 3.799 55.723 52.037 -0.188 0.000 0.658 127 A CB -2.349 16.571 19.000 -0.133 0.000 0.820 127 A HN 0.784 8.846 8.150 -0.147 0.000 0.464 128 P HA -0.104 nan 4.420 nan 0.000 0.219 128 P C -0.666 176.614 177.300 -0.033 0.000 1.146 128 P CA 0.953 63.943 63.100 -0.184 0.000 0.808 128 P CB 0.188 31.787 31.700 -0.169 0.000 0.779 129 S N -3.571 112.155 115.700 0.042 0.000 2.599 129 S HA 0.272 nan 4.470 nan 0.000 0.287 129 S C 0.301 174.954 174.600 0.089 0.000 1.105 129 S CA -1.875 56.399 58.200 0.124 0.000 0.899 129 S CB 2.785 66.110 63.200 0.209 0.000 1.100 129 S HN -0.208 7.953 8.310 -0.053 0.117 0.482 130 G N 0.424 109.251 108.800 0.045 0.000 3.353 130 G HA2 -0.102 nan 3.960 nan 0.000 0.247 130 G HA3 -0.102 nan 3.960 nan 0.000 0.247 130 G C -1.366 173.535 174.900 0.001 0.000 1.025 130 G CA -0.255 44.855 45.100 0.016 0.000 1.863 130 G HN 0.533 8.846 8.290 0.040 0.000 0.635 131 R N 0.952 121.472 120.500 0.034 0.000 2.254 131 R HA 0.216 nan 4.340 nan 0.000 0.318 131 R C -1.977 174.206 176.300 -0.196 0.000 1.031 131 R CA -0.167 55.882 56.100 -0.084 0.000 0.905 131 R CB 1.741 32.027 30.300 -0.023 0.000 1.050 131 R HN -0.159 8.089 8.270 0.120 0.094 0.456 132 V N 6.052 125.749 119.914 -0.362 0.000 2.680 132 V HA 0.672 nan 4.120 nan 0.000 0.309 132 V C -1.701 174.080 176.094 -0.522 0.000 1.052 132 V CA -2.363 59.755 62.300 -0.303 0.000 0.908 132 V CB 2.897 34.648 31.823 -0.121 0.000 1.001 132 V HN -0.265 7.901 8.190 -0.356 -0.190 0.431 133 Y N 4.592 124.923 120.300 0.053 0.000 2.693 133 Y HA 0.612 nan 4.550 nan 0.000 0.331 133 Y C -2.002 173.958 175.900 0.101 0.000 1.092 133 Y CA -1.984 56.156 58.100 0.068 0.000 1.131 133 Y CB 4.058 42.544 38.460 0.043 0.000 1.318 133 Y HN 0.980 9.204 8.280 0.085 0.107 0.510 134 H N -0.472 118.706 119.070 0.179 0.000 3.149 134 H HA 0.288 nan 4.556 nan 0.000 0.334 134 H C 1.155 176.501 175.328 0.030 0.000 1.000 134 H CA -0.525 55.570 56.048 0.078 0.000 1.415 134 H CB 2.478 32.298 29.762 0.097 0.000 1.819 134 H HN 0.607 9.009 8.280 0.367 0.098 0.486 135 V N 4.814 124.708 119.914 -0.034 0.000 2.236 135 V HA -0.468 nan 4.120 nan 0.000 0.255 135 V C 0.266 176.396 176.094 0.060 0.000 1.068 135 V CA 3.945 66.238 62.300 -0.012 0.000 1.044 135 V CB -0.572 31.172 31.823 -0.131 0.000 0.653 135 V HN 0.400 8.433 8.190 -0.261 0.000 0.448 136 K N -1.801 118.648 120.400 0.083 0.000 2.190 136 K HA 0.007 nan 4.320 nan 0.000 0.202 136 K C 1.310 177.961 176.600 0.085 0.000 1.045 136 K CA 1.273 57.536 56.287 -0.041 0.000 0.976 136 K CB 0.608 32.912 32.500 -0.326 0.000 0.849 136 K HN -0.429 7.918 8.250 0.162 0.000 0.468 137 F N -3.377 116.557 119.950 -0.027 0.000 2.259 137 F HA -0.090 nan 4.527 nan 0.000 0.298 137 F C -0.062 175.671 175.800 -0.112 0.000 1.088 137 F CA 0.147 57.974 58.000 -0.289 0.000 1.358 137 F CB 0.454 38.942 39.000 -0.854 0.000 1.040 137 F HN -0.626 7.492 8.300 -0.304 0.000 0.505 138 N N -1.729 117.088 118.700 0.196 0.000 2.785 138 N HA 0.291 nan 4.740 nan 0.000 0.224 138 N C -3.113 172.535 175.510 0.230 0.000 1.448 138 N CA -1.719 51.436 53.050 0.176 0.000 0.748 138 N CB 2.103 40.681 38.487 0.151 0.000 1.385 138 N HN -0.530 7.910 8.380 0.280 0.108 0.538 139 P HA 0.550 nan 4.420 nan 0.000 0.277 139 P C -2.609 174.747 177.300 0.093 0.000 1.240 139 P CA -1.457 61.718 63.100 0.125 0.000 0.798 139 P CB -0.810 30.931 31.700 0.069 0.000 0.979 140 P HA 0.306 nan 4.420 nan 0.000 0.278 140 P C -1.426 175.808 177.300 -0.110 0.000 1.266 140 P CA -1.454 61.520 63.100 -0.209 0.000 0.807 140 P CB 1.942 33.246 31.700 -0.660 0.000 1.094 141 K N -1.494 118.849 120.400 -0.095 0.000 2.002 141 K HA -0.198 nan 4.320 nan 0.000 0.209 141 K C 0.896 177.454 176.600 -0.070 0.000 1.048 141 K CA 2.643 58.896 56.287 -0.056 0.000 0.930 141 K CB 0.307 32.781 32.500 -0.043 0.000 0.714 141 K HN 0.187 8.749 8.250 -0.110 -0.378 0.438 142 V N -1.146 118.706 119.914 -0.103 0.000 2.357 142 V HA 0.177 nan 4.120 nan 0.000 0.284 142 V C -1.320 174.707 176.094 -0.112 0.000 1.018 142 V CA -1.878 60.369 62.300 -0.088 0.000 0.841 142 V CB 0.387 32.166 31.823 -0.074 0.000 0.991 142 V HN -0.200 7.909 8.190 -0.135 0.000 0.437 143 E N 9.155 129.305 120.200 -0.084 0.000 2.820 143 E HA -0.394 nan 4.350 nan 0.000 0.251 143 E C 0.526 177.074 176.600 -0.087 0.000 0.944 143 E CA 1.438 57.789 56.400 -0.082 0.000 0.955 143 E CB -0.044 29.624 29.700 -0.053 0.000 0.904 143 E HN 0.450 8.772 8.360 -0.064 0.000 0.513 144 G N 4.275 113.011 108.800 -0.106 0.000 2.159 144 G HA2 -0.380 nan 3.960 nan 0.000 0.256 144 G HA3 -0.380 nan 3.960 nan 0.000 0.256 144 G C -1.172 173.672 174.900 -0.095 0.000 0.977 144 G CA -0.008 45.043 45.100 -0.082 0.000 0.652 144 G HN 0.337 8.551 8.290 -0.126 0.000 0.531 145 K N -0.656 119.647 120.400 -0.162 0.000 2.385 145 K HA 0.501 nan 4.320 nan 0.000 0.248 145 K C -1.584 174.837 176.600 -0.299 0.000 0.955 145 K CA -2.565 53.629 56.287 -0.155 0.000 0.816 145 K CB 2.470 34.904 32.500 -0.111 0.000 1.250 145 K HN -0.172 7.904 8.250 -0.200 0.054 0.434 146 D N 1.203 121.481 120.400 -0.203 0.000 2.277 146 D HA 0.029 nan 4.640 nan 0.000 0.249 146 D C 0.655 176.867 176.300 -0.147 0.000 1.134 146 D CA -0.261 53.616 54.000 -0.206 0.000 0.863 146 D CB 1.869 42.503 40.800 -0.277 0.000 1.143 146 D HN -0.029 8.274 8.370 -0.112 0.000 0.458 147 D N 7.812 128.168 120.400 -0.074 0.000 2.149 147 D HA -0.216 nan 4.640 nan 0.000 0.198 147 D C 2.086 178.376 176.300 -0.016 0.000 0.990 147 D CA 3.003 56.988 54.000 -0.024 0.000 0.839 147 D CB -0.046 40.795 40.800 0.068 0.000 0.948 147 D HN -0.042 8.332 8.370 0.006 0.000 0.460 148 V N -4.430 115.476 119.914 -0.014 0.000 3.129 148 V HA -0.038 nan 4.120 nan 0.000 0.259 148 V C 1.303 177.369 176.094 -0.047 0.000 1.116 148 V CA 1.930 64.215 62.300 -0.026 0.000 1.127 148 V CB -0.507 31.304 31.823 -0.020 0.000 0.742 148 V HN 0.144 8.405 8.190 0.005 -0.068 0.474 149 T N -7.284 107.220 114.554 -0.083 0.000 3.028 149 T HA 0.269 nan 4.350 nan 0.000 0.262 149 T C 1.258 175.935 174.700 -0.038 0.000 0.916 149 T CA -0.221 61.845 62.100 -0.057 0.000 0.873 149 T CB 1.989 70.826 68.868 -0.052 0.000 1.232 149 T HN -0.288 7.825 8.240 -0.113 0.058 0.529 150 G N 3.160 111.924 108.800 -0.060 0.000 2.205 150 G HA2 -0.442 nan 3.960 nan 0.000 0.261 150 G HA3 -0.442 nan 3.960 nan 0.000 0.261 150 G C -1.131 173.758 174.900 -0.018 0.000 0.980 150 G CA 0.353 45.427 45.100 -0.043 0.000 0.632 150 G HN 0.552 8.671 8.290 -0.090 0.118 0.533 151 E N 0.282 120.490 120.200 0.014 0.000 2.390 151 E HA -0.077 nan 4.350 nan 0.000 0.261 151 E C -0.466 176.188 176.600 0.091 0.000 1.076 151 E CA -0.562 55.887 56.400 0.081 0.000 0.905 151 E CB 0.813 30.628 29.700 0.193 0.000 0.984 151 E HN -0.523 7.751 8.360 -0.006 0.083 0.427 152 E N 0.397 120.641 120.200 0.074 0.000 2.418 152 E HA -0.036 nan 4.350 nan 0.000 0.261 152 E C -0.708 175.951 176.600 0.098 0.000 1.070 152 E CA 0.186 56.617 56.400 0.051 0.000 0.931 152 E CB 0.413 30.128 29.700 0.025 0.000 0.954 152 E HN 0.188 8.585 8.360 0.061 0.000 0.439 153 L N 1.942 123.202 121.223 0.061 0.000 2.282 153 L HA 0.345 nan 4.340 nan 0.000 0.288 153 L C 0.244 177.145 176.870 0.052 0.000 1.033 153 L CA -0.799 54.099 54.840 0.096 0.000 0.807 153 L CB 0.331 42.438 42.059 0.080 0.000 1.209 153 L HN -0.026 8.128 8.230 0.016 0.086 0.423 154 T N 1.220 115.802 114.554 0.046 0.000 2.946 154 T HA 0.313 nan 4.350 nan 0.000 0.295 154 T C -1.385 173.324 174.700 0.014 0.000 1.143 154 T CA -1.378 60.731 62.100 0.014 0.000 0.944 154 T CB 1.832 70.699 68.868 -0.003 0.000 1.800 154 T HN 0.263 8.540 8.240 0.062 0.000 0.590 155 T N -1.117 113.436 114.554 -0.002 0.000 2.982 155 T HA 0.213 nan 4.350 nan 0.000 0.321 155 T C -1.459 173.234 174.700 -0.012 0.000 1.229 155 T CA -0.749 61.346 62.100 -0.008 0.000 1.044 155 T CB 1.342 70.198 68.868 -0.021 0.000 1.184 155 T HN -0.236 8.000 8.240 -0.007 0.000 0.477 156 R N 5.263 125.755 120.500 -0.013 0.000 2.679 156 R HA 0.001 nan 4.340 nan 0.000 0.268 156 R C 1.278 177.569 176.300 -0.014 0.000 1.044 156 R CA 0.378 56.470 56.100 -0.014 0.000 1.105 156 R CB 0.530 30.822 30.300 -0.013 0.000 0.989 156 R HN 0.468 8.731 8.270 -0.012 0.000 0.447 157 K N 2.736 123.128 120.400 -0.012 0.000 2.288 157 K HA -0.195 nan 4.320 nan 0.000 0.201 157 K C 0.281 176.875 176.600 -0.009 0.000 1.048 157 K CA 2.470 58.751 56.287 -0.011 0.000 0.956 157 K CB -0.280 32.214 32.500 -0.009 0.000 0.746 157 K HN 0.536 8.779 8.250 -0.012 0.000 0.461 158 D N -5.420 114.975 120.400 -0.008 0.000 2.347 158 D HA -0.081 nan 4.640 nan 0.000 0.215 158 D C -0.475 175.821 176.300 -0.008 0.000 0.976 158 D CA 0.424 54.421 54.000 -0.006 0.000 0.884 158 D CB -0.951 39.846 40.800 -0.004 0.000 0.915 158 D HN -0.136 8.192 8.370 -0.009 0.036 0.526 159 D N 2.117 122.510 120.400 -0.012 0.000 2.429 159 D HA -0.098 nan 4.640 nan 0.000 0.253 159 D C -1.221 175.071 176.300 -0.014 0.000 1.294 159 D CA 0.910 54.902 54.000 -0.015 0.000 1.063 159 D CB -1.702 39.085 40.800 -0.022 0.000 1.096 159 D HN -0.651 7.662 8.370 -0.013 0.049 0.516 160 Q N -0.616 119.179 119.800 -0.008 0.000 2.426 160 Q HA 0.221 nan 4.340 nan 0.000 0.278 160 Q C -0.404 175.597 176.000 0.002 0.000 1.007 160 Q CA -1.140 54.660 55.803 -0.005 0.000 0.850 160 Q CB 2.307 31.042 28.738 -0.005 0.000 1.427 160 Q HN -0.737 7.530 8.270 -0.005 0.000 0.391 161 E N 3.320 123.522 120.200 0.005 0.000 2.197 161 E HA -0.473 nan 4.350 nan 0.000 0.205 161 E C 1.041 177.649 176.600 0.014 0.000 1.029 161 E CA 3.648 60.055 56.400 0.012 0.000 0.828 161 E CB -0.537 29.171 29.700 0.012 0.000 0.737 161 E HN 0.734 9.095 8.360 0.002 0.000 0.464 162 E N -2.179 118.027 120.200 0.010 0.000 2.001 162 E HA -0.217 nan 4.350 nan 0.000 0.193 162 E C 2.592 179.200 176.600 0.013 0.000 0.994 162 E CA 2.586 58.993 56.400 0.012 0.000 0.815 162 E CB -1.504 28.201 29.700 0.009 0.000 0.770 162 E HN 0.318 8.656 8.360 0.007 0.026 0.453 163 T N 3.259 117.819 114.554 0.010 0.000 2.685 163 T HA -0.296 nan 4.350 nan 0.000 0.268 163 T C 2.375 177.082 174.700 0.011 0.000 1.034 163 T CA 3.603 65.709 62.100 0.010 0.000 1.149 163 T CB -0.529 68.342 68.868 0.005 0.000 0.860 163 T HN -0.009 8.235 8.240 0.007 0.000 0.449 164 V N 1.740 121.660 119.914 0.010 0.000 2.255 164 V HA -0.512 nan 4.120 nan 0.000 0.247 164 V C 1.818 177.924 176.094 0.021 0.000 1.051 164 V CA 4.654 66.960 62.300 0.010 0.000 1.018 164 V CB -0.873 30.957 31.823 0.011 0.000 0.641 164 V HN 0.235 8.418 8.190 0.009 0.013 0.445 165 R N -1.167 119.349 120.500 0.028 0.000 2.115 165 R HA -0.401 nan 4.340 nan 0.000 0.239 165 R C 2.079 178.405 176.300 0.043 0.000 1.133 165 R CA 2.745 58.869 56.100 0.039 0.000 0.935 165 R CB -0.899 29.423 30.300 0.036 0.000 0.853 165 R HN -0.441 7.843 8.270 0.024 0.000 0.433 166 K N -2.541 117.879 120.400 0.034 0.000 2.280 166 K HA -0.228 nan 4.320 nan 0.000 0.202 166 K C 2.687 179.310 176.600 0.038 0.000 1.047 166 K CA 1.932 58.239 56.287 0.035 0.000 0.942 166 K CB -0.366 32.150 32.500 0.026 0.000 0.739 166 K HN -0.519 7.748 8.250 0.027 0.000 0.457 167 R N -1.259 119.259 120.500 0.031 0.000 2.127 167 R HA -0.147 nan 4.340 nan 0.000 0.217 167 R C 2.479 178.803 176.300 0.041 0.000 1.074 167 R CA 2.869 58.987 56.100 0.030 0.000 0.991 167 R CB 0.107 30.412 30.300 0.008 0.000 0.895 167 R HN -0.110 7.993 8.270 0.026 0.183 0.450 168 L N -1.101 120.143 121.223 0.036 0.000 2.313 168 L HA -0.184 nan 4.340 nan 0.000 0.214 168 L C 2.087 179.015 176.870 0.097 0.000 1.119 168 L CA 2.852 57.705 54.840 0.021 0.000 0.809 168 L CB -0.448 41.640 42.059 0.047 0.000 0.933 168 L HN 0.114 8.366 8.230 0.037 0.000 0.449 169 V N 0.060 120.045 119.914 0.118 0.000 2.323 169 V HA -0.442 nan 4.120 nan 0.000 0.244 169 V C 2.163 178.316 176.094 0.098 0.000 1.041 169 V CA 4.576 66.956 62.300 0.133 0.000 1.025 169 V CB -0.909 30.968 31.823 0.090 0.000 0.656 169 V HN -0.453 7.756 8.190 0.089 0.034 0.451 170 E N -0.915 119.329 120.200 0.072 0.000 2.077 170 E HA -0.390 nan 4.350 nan 0.000 0.193 170 E C 1.946 178.574 176.600 0.046 0.000 0.989 170 E CA 3.169 59.600 56.400 0.052 0.000 0.800 170 E CB -0.304 29.426 29.700 0.050 0.000 0.746 170 E HN -0.600 7.801 8.360 0.070 0.000 0.452 171 Y N 0.848 121.116 120.300 -0.053 0.000 2.089 171 Y HA -0.467 nan 4.550 nan 0.000 0.282 171 Y C 2.054 177.925 175.900 -0.048 0.000 1.139 171 Y CA 3.872 61.915 58.100 -0.095 0.000 1.123 171 Y CB -0.172 38.162 38.460 -0.210 0.000 0.980 171 Y HN -0.250 8.033 8.280 0.138 0.080 0.493 172 H N -2.472 116.504 119.070 -0.156 0.000 2.456 172 H HA -0.205 nan 4.556 nan 0.000 0.296 172 H C 1.866 177.083 175.328 -0.184 0.000 1.079 172 H CA 3.221 59.137 56.048 -0.220 0.000 1.322 172 H CB -0.021 29.736 29.762 -0.008 0.000 1.388 172 H HN -0.435 7.826 8.280 -0.032 0.000 0.538 173 Q N -2.073 117.725 119.800 -0.004 0.000 2.204 173 Q HA -0.093 nan 4.340 nan 0.000 0.198 173 Q C 0.876 176.844 176.000 -0.053 0.000 0.946 173 Q CA 1.867 57.660 55.803 -0.017 0.000 0.859 173 Q CB 0.821 29.567 28.738 0.013 0.000 0.946 173 Q HN -0.332 7.815 8.270 0.015 0.132 0.474 174 M N -3.259 116.294 119.600 -0.078 0.000 2.925 174 M HA 0.112 nan 4.480 nan 0.000 0.249 174 M C 1.075 177.310 176.300 -0.107 0.000 1.439 174 M CA 1.354 56.611 55.300 -0.073 0.000 1.217 174 M CB 2.097 34.673 32.600 -0.041 0.000 1.245 174 M HN 0.034 8.271 8.290 -0.089 0.000 0.552 175 T N 1.554 116.016 114.554 -0.155 0.000 2.937 175 T HA -0.038 nan 4.350 nan 0.000 0.260 175 T C 1.970 176.530 174.700 -0.234 0.000 1.051 175 T CA 3.502 65.516 62.100 -0.144 0.000 1.141 175 T CB -0.082 68.788 68.868 0.005 0.000 0.879 175 T HN -0.674 7.461 8.240 -0.174 0.000 0.459 176 A N 1.924 124.438 122.820 -0.510 0.000 1.927 176 A HA -0.135 nan 4.320 nan 0.000 0.220 176 A C -0.658 176.867 177.584 -0.098 0.000 1.185 176 A CA 4.534 56.347 52.037 -0.373 0.000 0.639 176 A CB -2.259 16.534 19.000 -0.345 0.000 0.820 176 A HN 0.337 8.097 8.150 -0.652 0.000 0.451 177 P HA -0.202 nan 4.420 nan 0.000 0.221 177 P C 0.612 177.929 177.300 0.028 0.000 1.145 177 P CA 2.513 65.601 63.100 -0.020 0.000 0.795 177 P CB -0.361 31.321 31.700 -0.031 0.000 0.775 178 L N -3.992 117.246 121.223 0.025 0.000 2.549 178 L HA -0.316 nan 4.340 nan 0.000 0.229 178 L C 1.722 178.733 176.870 0.235 0.000 1.158 178 L CA 1.978 56.871 54.840 0.088 0.000 0.842 178 L CB -0.552 41.559 42.059 0.086 0.000 0.952 178 L HN -0.033 8.022 8.230 -0.016 0.165 0.452 179 I N 0.281 120.962 120.570 0.185 0.000 2.162 179 I HA -0.422 nan 4.170 nan 0.000 0.238 179 I C 1.739 177.887 176.117 0.051 0.000 1.076 179 I CA 5.024 66.449 61.300 0.209 0.000 1.353 179 I CB -0.493 37.619 38.000 0.188 0.000 1.063 179 I HN -0.049 8.173 8.210 0.121 0.060 0.408 180 G N -1.660 107.147 108.800 0.012 0.000 2.448 180 G HA2 -0.324 nan 3.960 nan 0.000 0.219 180 G HA3 -0.324 nan 3.960 nan 0.000 0.219 180 G C 0.981 175.829 174.900 -0.086 0.000 1.127 180 G CA 1.890 46.954 45.100 -0.061 0.000 0.766 180 G HN -0.259 8.052 8.290 0.035 0.000 0.552 181 Y N 3.533 123.735 120.300 -0.163 0.000 2.089 181 Y HA -0.418 nan 4.550 nan 0.000 0.282 181 Y C 1.429 177.116 175.900 -0.355 0.000 1.139 181 Y CA 4.277 62.203 58.100 -0.291 0.000 1.123 181 Y CB 0.308 38.522 38.460 -0.410 0.000 0.980 181 Y HN -0.691 7.516 8.280 0.105 0.136 0.493 182 Y N -3.654 116.771 120.300 0.209 0.000 2.439 182 Y HA -0.345 nan 4.550 nan 0.000 0.292 182 Y C 2.439 178.252 175.900 -0.145 0.000 1.130 182 Y CA 3.008 61.188 58.100 0.133 0.000 1.254 182 Y CB -0.650 38.007 38.460 0.328 0.000 1.000 182 Y HN -0.349 8.035 8.280 0.174 0.000 0.554 183 S N 0.651 116.195 115.700 -0.260 0.000 2.355 183 S HA -0.409 nan 4.470 nan 0.000 0.222 183 S C 2.018 176.501 174.600 -0.196 0.000 1.031 183 S CA 3.865 61.830 58.200 -0.392 0.000 0.993 183 S CB -0.226 62.741 63.200 -0.388 0.000 0.859 183 S HN 0.336 8.396 8.310 -0.203 0.128 0.453 184 K N 0.918 121.208 120.400 -0.183 0.000 2.026 184 K HA -0.311 nan 4.320 nan 0.000 0.208 184 K C 2.407 178.932 176.600 -0.126 0.000 1.048 184 K CA 2.967 59.158 56.287 -0.161 0.000 0.929 184 K CB -0.326 32.049 32.500 -0.208 0.000 0.713 184 K HN -0.503 7.624 8.250 -0.206 0.000 0.439 185 E N -1.258 118.864 120.200 -0.129 0.000 2.086 185 E HA -0.367 nan 4.350 nan 0.000 0.200 185 E C 2.255 178.860 176.600 0.009 0.000 1.012 185 E CA 2.929 59.305 56.400 -0.040 0.000 0.812 185 E CB -0.548 29.200 29.700 0.080 0.000 0.743 185 E HN -0.662 7.582 8.360 -0.194 0.000 0.453 186 A N -2.320 120.518 122.820 0.030 0.000 1.930 186 A HA -0.193 nan 4.320 nan 0.000 0.217 186 A C 2.533 180.115 177.584 -0.004 0.000 1.175 186 A CA 2.645 54.704 52.037 0.037 0.000 0.627 186 A CB -0.740 18.305 19.000 0.075 0.000 0.815 186 A HN -0.397 7.766 8.150 0.027 0.004 0.443 187 E N -0.801 119.379 120.200 -0.034 0.000 2.110 187 E HA -0.253 nan 4.350 nan 0.000 0.193 187 E C 1.893 178.473 176.600 -0.033 0.000 0.988 187 E CA 2.061 58.438 56.400 -0.038 0.000 0.804 187 E CB 0.110 29.777 29.700 -0.056 0.000 0.745 187 E HN -0.270 7.965 8.360 -0.054 0.093 0.458 188 A N -2.621 120.176 122.820 -0.039 0.000 2.119 188 A HA -0.084 nan 4.320 nan 0.000 0.217 188 A C 0.227 177.798 177.584 -0.023 0.000 1.153 188 A CA 1.171 53.187 52.037 -0.035 0.000 0.692 188 A CB 0.030 19.004 19.000 -0.044 0.000 0.799 188 A HN 0.183 8.209 8.150 -0.046 0.097 0.458 189 G N -4.028 104.762 108.800 -0.016 0.000 2.184 189 G HA2 -0.238 nan 3.960 nan 0.000 0.206 189 G HA3 -0.238 nan 3.960 nan 0.000 0.206 189 G C 0.641 175.533 174.900 -0.012 0.000 0.995 189 G CA -0.218 44.873 45.100 -0.015 0.000 0.651 189 G HN -0.007 8.107 8.290 -0.014 0.167 0.511 190 N N -0.237 118.464 118.700 0.001 0.000 2.453 190 N HA -0.097 nan 4.740 nan 0.000 0.183 190 N C -1.117 174.407 175.510 0.024 0.000 1.041 190 N CA 1.493 54.554 53.050 0.018 0.000 0.900 190 N CB 0.517 39.025 38.487 0.036 0.000 0.961 190 N HN 0.178 8.500 8.380 -0.001 0.057 0.443 191 T N -2.665 111.900 114.554 0.019 0.000 2.658 191 T HA 0.169 nan 4.350 nan 0.000 0.305 191 T C -2.628 172.058 174.700 -0.024 0.000 1.551 191 T CA -0.595 61.498 62.100 -0.011 0.000 0.985 191 T CB 2.017 70.921 68.868 0.060 0.000 1.731 191 T HN -0.827 7.390 8.240 0.022 0.036 0.486 192 K N 0.279 120.628 120.400 -0.084 0.000 2.203 192 K HA 0.477 nan 4.320 nan 0.000 0.251 192 K C -2.068 174.593 176.600 0.102 0.000 0.944 192 K CA -1.631 54.628 56.287 -0.048 0.000 0.829 192 K CB 2.982 35.335 32.500 -0.246 0.000 1.125 192 K HN 0.102 8.264 8.250 -0.147 0.000 0.430 193 Y N 1.955 122.266 120.300 0.018 0.000 2.442 193 Y HA 0.657 nan 4.550 nan 0.000 0.344 193 Y C -1.927 173.993 175.900 0.033 0.000 0.976 193 Y CA -1.204 56.920 58.100 0.040 0.000 1.040 193 Y CB 2.501 40.994 38.460 0.055 0.000 1.228 193 Y HN -0.096 8.302 8.280 0.197 0.000 0.451 194 A N 6.359 128.949 122.820 -0.384 0.000 2.520 194 A HA 0.361 nan 4.320 nan 0.000 0.298 194 A C -2.899 174.459 177.584 -0.375 0.000 1.051 194 A CA -0.579 51.322 52.037 -0.226 0.000 0.690 194 A CB 3.003 21.915 19.000 -0.147 0.000 1.281 194 A HN 0.526 8.229 8.150 -0.745 0.000 0.402 195 K N 0.951 121.244 120.400 -0.178 0.000 2.098 195 K HA 0.736 nan 4.320 nan 0.000 0.258 195 K C -1.389 175.096 176.600 -0.192 0.000 0.973 195 K CA -1.090 55.104 56.287 -0.156 0.000 0.898 195 K CB 2.115 34.614 32.500 -0.001 0.000 1.057 195 K HN -0.039 8.169 8.250 -0.070 0.000 0.447 196 V N 0.130 119.901 119.914 -0.238 0.000 2.841 196 V HA 0.292 nan 4.120 nan 0.000 0.310 196 V C -1.847 174.183 176.094 -0.106 0.000 1.090 196 V CA -1.629 60.525 62.300 -0.242 0.000 0.930 196 V CB 4.227 35.737 31.823 -0.521 0.000 1.014 196 V HN 0.543 8.601 8.190 -0.220 0.000 0.425 197 D N 3.945 124.316 120.400 -0.048 0.000 2.365 197 D HA 0.171 nan 4.640 nan 0.000 0.237 197 D C 1.086 177.413 176.300 0.045 0.000 1.190 197 D CA -0.810 53.193 54.000 0.004 0.000 0.867 197 D CB 0.626 41.422 40.800 -0.006 0.000 1.050 197 D HN 0.585 8.918 8.370 -0.061 0.000 0.491 198 G N 4.263 113.120 108.800 0.095 0.000 2.920 198 G HA2 -0.007 nan 3.960 nan 0.000 0.208 198 G HA3 -0.007 nan 3.960 nan 0.000 0.208 198 G C 0.015 174.934 174.900 0.031 0.000 1.159 198 G CA 0.734 45.908 45.100 0.124 0.000 0.784 198 G HN 0.379 8.725 8.290 0.093 0.000 0.535 199 T N -2.771 111.783 114.554 -0.000 0.000 2.937 199 T HA 0.065 nan 4.350 nan 0.000 0.260 199 T C 1.098 175.759 174.700 -0.064 0.000 1.051 199 T CA 0.397 62.470 62.100 -0.046 0.000 1.141 199 T CB -0.171 68.669 68.868 -0.047 0.000 0.879 199 T HN -0.612 7.848 8.240 0.009 -0.214 0.459 200 K N 2.648 123.025 120.400 -0.040 0.000 2.552 200 K HA -0.095 nan 4.320 nan 0.000 0.276 200 K C -1.474 175.093 176.600 -0.054 0.000 0.960 200 K CA -0.461 55.800 56.287 -0.044 0.000 0.961 200 K CB -0.797 31.686 32.500 -0.028 0.000 0.902 200 K HN -0.378 7.859 8.250 -0.022 0.000 0.515 201 P HA 0.004 nan 4.420 nan 0.000 0.268 201 P C 0.738 178.009 177.300 -0.049 0.000 1.208 201 P CA -0.351 62.715 63.100 -0.057 0.000 0.777 201 P CB 0.534 32.206 31.700 -0.048 0.000 0.875 202 V N 1.627 121.513 119.914 -0.046 0.000 2.380 202 V HA -0.439 nan 4.120 nan 0.000 0.251 202 V C 1.718 177.766 176.094 -0.078 0.000 1.063 202 V CA 4.078 66.350 62.300 -0.047 0.000 1.055 202 V CB -0.900 30.902 31.823 -0.035 0.000 0.657 202 V HN 0.596 8.760 8.190 -0.043 0.000 0.455 203 A N -3.276 119.495 122.820 -0.081 0.000 2.169 203 A HA 0.002 nan 4.320 nan 0.000 0.212 203 A C 2.166 179.684 177.584 -0.110 0.000 1.153 203 A CA 2.532 54.499 52.037 -0.116 0.000 0.756 203 A CB -0.740 18.209 19.000 -0.085 0.000 0.813 203 A HN 0.274 8.373 8.150 -0.060 0.016 0.471 204 E N -1.217 118.937 120.200 -0.077 0.000 2.318 204 E HA -0.100 nan 4.350 nan 0.000 0.193 204 E C 2.026 178.591 176.600 -0.060 0.000 0.998 204 E CA 1.982 58.344 56.400 -0.063 0.000 0.859 204 E CB 0.427 30.099 29.700 -0.046 0.000 0.812 204 E HN -0.231 7.916 8.360 -0.065 0.174 0.492 205 V N 0.652 120.533 119.914 -0.055 0.000 2.331 205 V HA -0.266 nan 4.120 nan 0.000 0.242 205 V C 1.279 177.334 176.094 -0.064 0.000 1.034 205 V CA 3.880 66.165 62.300 -0.024 0.000 1.027 205 V CB -0.449 31.404 31.823 0.050 0.000 0.667 205 V HN -0.381 7.745 8.190 -0.059 0.028 0.457 206 R N -0.045 120.359 120.500 -0.160 0.000 2.133 206 R HA -0.455 nan 4.340 nan 0.000 0.247 206 R C 1.881 178.001 176.300 -0.300 0.000 1.151 206 R CA 3.701 59.560 56.100 -0.401 0.000 0.971 206 R CB -0.294 29.599 30.300 -0.679 0.000 0.866 206 R HN -0.277 7.904 8.270 -0.148 0.000 0.447 207 A N -3.191 119.522 122.820 -0.178 0.000 1.968 207 A HA -0.130 nan 4.320 nan 0.000 0.217 207 A C 1.897 179.466 177.584 -0.025 0.000 1.169 207 A CA 2.870 54.858 52.037 -0.082 0.000 0.638 207 A CB -0.736 18.223 19.000 -0.069 0.000 0.812 207 A HN -0.411 7.615 8.150 -0.167 0.024 0.446 208 D N -0.048 120.331 120.400 -0.035 0.000 2.123 208 D HA -0.161 nan 4.640 nan 0.000 0.200 208 D C 2.183 178.470 176.300 -0.022 0.000 0.976 208 D CA 2.952 56.934 54.000 -0.030 0.000 0.831 208 D CB -0.227 40.544 40.800 -0.048 0.000 0.974 208 D HN -0.551 7.675 8.370 -0.054 0.111 0.469 209 L N -1.189 120.031 121.223 -0.005 0.000 2.083 209 L HA -0.403 nan 4.340 nan 0.000 0.209 209 L C 1.823 178.736 176.870 0.072 0.000 1.083 209 L CA 3.239 58.085 54.840 0.010 0.000 0.752 209 L CB -0.316 41.803 42.059 0.100 0.000 0.899 209 L HN 0.015 8.240 8.230 -0.009 0.000 0.433 210 E N -0.417 119.890 120.200 0.180 0.000 2.085 210 E HA -0.425 nan 4.350 nan 0.000 0.194 210 E C 2.516 179.182 176.600 0.110 0.000 0.994 210 E CA 3.377 59.920 56.400 0.238 0.000 0.801 210 E CB -0.400 29.445 29.700 0.242 0.000 0.743 210 E HN -0.413 7.944 8.360 0.151 0.093 0.453 211 K N -2.423 118.009 120.400 0.054 0.000 2.360 211 K HA -0.227 nan 4.320 nan 0.000 0.201 211 K C 1.412 178.016 176.600 0.007 0.000 1.046 211 K CA 2.451 58.755 56.287 0.027 0.000 0.945 211 K CB -0.120 32.387 32.500 0.011 0.000 0.750 211 K HN -0.590 7.600 8.250 0.046 0.087 0.464 212 I N -2.233 118.319 120.570 -0.030 0.000 2.729 212 I HA -0.235 nan 4.170 nan 0.000 0.256 212 I C 1.478 177.477 176.117 -0.197 0.000 1.115 212 I CA 2.309 63.560 61.300 -0.083 0.000 1.446 212 I CB 0.873 38.797 38.000 -0.127 0.000 1.176 212 I HN -0.189 7.786 8.210 -0.022 0.222 0.446 213 L N -3.606 117.440 121.223 -0.294 0.000 2.395 213 L HA -0.084 nan 4.340 nan 0.000 0.218 213 L C 0.797 177.610 176.870 -0.095 0.000 1.130 213 L CA 0.748 55.295 54.840 -0.488 0.000 0.826 213 L CB 0.003 41.591 42.059 -0.784 0.000 0.941 213 L HN -0.028 8.079 8.230 -0.205 0.000 0.451 214 G N 0.000 108.821 108.800 0.035 0.000 5.446 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 nan 3.960 nan 0.000 0.244 214 G CA 0.000 45.156 45.100 0.093 0.000 0.502 214 G HN 0.000 8.257 8.290 0.014 0.041 0.925