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 3oi2_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 3 N N 0.286 118.962 118.700 -0.042 0.000 2.342 3 N HA 0.399 5.139 4.740 -0.000 0.000 0.128 3 N C -0.199 175.275 175.510 -0.061 0.000 1.745 3 N CA -0.247 52.772 53.050 -0.051 0.000 1.221 3 N CB -0.162 38.294 38.487 -0.052 0.000 1.349 3 N HN 0.267 nan 8.380 nan 0.000 0.294 4 K N 1.021 121.380 120.400 -0.069 0.000 6.739 4 K HA -0.119 4.201 4.320 -0.000 0.000 0.734 4 K C 0.312 176.847 176.600 -0.108 0.000 2.222 4 K CA 0.293 56.532 56.287 -0.080 0.000 1.670 4 K CB -1.094 31.381 32.500 -0.043 0.000 1.867 4 K HN 0.588 nan 8.250 nan 0.000 0.308 5 I N 0.488 120.964 120.570 -0.156 0.000 3.327 5 I HA 0.067 4.237 4.170 -0.000 0.000 0.280 5 I C 0.522 176.594 176.117 -0.076 0.000 1.207 5 I CA 0.163 61.380 61.300 -0.137 0.000 1.280 5 I CB 0.266 38.123 38.000 -0.238 0.000 1.417 5 I HN 0.647 nan 8.210 nan 0.000 0.639 6 H N 4.533 123.536 119.070 -0.112 0.000 2.864 6 H HA 0.259 4.815 4.556 -0.000 0.000 0.281 6 H C -1.609 173.674 175.328 -0.076 0.000 1.093 6 H CA -1.641 54.321 56.048 -0.142 0.000 1.453 6 H CB 0.894 30.595 29.762 -0.103 0.000 1.462 6 H HN 0.407 nan 8.280 nan 0.000 0.480 7 P HA -0.233 nan 4.420 nan 0.000 0.220 7 P C 1.092 178.486 177.300 0.157 0.000 1.144 7 P CA 1.014 64.224 63.100 0.183 0.000 0.800 7 P CB 0.432 32.227 31.700 0.159 0.000 0.772 8 I N 0.006 120.623 120.570 0.077 0.000 2.270 8 I HA -0.011 4.159 4.170 -0.000 0.000 0.239 8 I C 2.601 178.644 176.117 -0.124 0.000 1.080 8 I CA 1.711 62.976 61.300 -0.058 0.000 1.383 8 I CB -2.143 35.750 38.000 -0.177 0.000 1.097 8 I HN -0.001 nan 8.210 nan 0.000 0.420 9 G N -0.239 108.461 108.800 -0.167 0.000 2.653 9 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.212 9 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.212 9 G C 1.437 176.353 174.900 0.026 0.000 1.138 9 G CA 0.138 45.169 45.100 -0.115 0.000 0.782 9 G HN 0.294 nan 8.290 nan 0.000 0.535 10 F N 0.674 120.565 119.950 -0.099 0.000 2.500 10 F HA 0.329 4.856 4.527 -0.000 0.000 0.285 10 F C 2.276 178.028 175.800 -0.081 0.000 1.088 10 F CA -0.040 57.917 58.000 -0.072 0.000 1.432 10 F CB 0.209 39.186 39.000 -0.038 0.000 1.131 10 F HN -0.082 nan 8.300 nan 0.000 0.582 11 R N 0.352 120.729 120.500 -0.205 0.000 2.193 11 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 11 R C 2.122 178.248 176.300 -0.289 0.000 1.055 11 R CA 0.217 56.141 56.100 -0.292 0.000 0.995 11 R CB -1.141 29.072 30.300 -0.145 0.000 0.893 11 R HN 0.274 nan 8.270 nan 0.000 0.459 12 L N 0.758 121.792 121.223 -0.315 0.000 2.186 12 L HA -0.254 4.086 4.340 -0.000 0.000 0.221 12 L C 2.030 178.586 176.870 -0.523 0.000 1.087 12 L CA 2.339 56.866 54.840 -0.522 0.000 0.794 12 L CB -1.509 40.186 42.059 -0.606 0.000 0.893 12 L HN 0.288 nan 8.230 nan 0.000 0.442 13 G N -1.380 107.229 108.800 -0.318 0.000 2.434 13 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 13 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 13 G C 1.149 175.967 174.900 -0.136 0.000 1.202 13 G CA 0.604 45.594 45.100 -0.183 0.000 0.788 13 G HN 0.338 nan 8.290 nan 0.000 0.539 14 I N -1.654 118.821 120.570 -0.157 0.000 3.619 14 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 14 I C 1.825 177.873 176.117 -0.114 0.000 1.240 14 I CA 0.087 61.322 61.300 -0.107 0.000 1.016 14 I CB 1.473 39.417 38.000 -0.094 0.000 1.374 14 I HN 0.393 nan 8.210 nan 0.000 0.553 15 T N 0.633 115.145 114.554 -0.069 0.000 13.375 15 T HA -0.370 3.980 4.350 -0.000 0.000 0.419 15 T C 0.443 175.108 174.700 -0.058 0.000 1.441 15 T CA 1.663 63.733 62.100 -0.051 0.000 2.356 15 T CB -0.956 67.885 68.868 -0.045 0.000 2.802 15 T HN 0.623 nan 8.240 nan 0.000 0.584 16 R N 4.166 124.610 120.500 -0.094 0.000 2.291 16 R HA 0.323 4.663 4.340 -0.000 0.000 0.333 16 R C -1.325 174.878 176.300 -0.161 0.000 1.082 16 R CA -0.042 55.994 56.100 -0.106 0.000 0.948 16 R CB -0.182 30.044 30.300 -0.123 0.000 1.009 16 R HN 0.377 nan 8.270 nan 0.000 0.460 17 D N 4.366 124.736 120.400 -0.049 0.000 2.351 17 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 17 D C 0.090 176.443 176.300 0.089 0.000 1.137 17 D CA 0.114 54.142 54.000 0.048 0.000 0.879 17 D CB 0.414 41.293 40.800 0.132 0.000 1.181 17 D HN 0.369 nan 8.370 nan 0.000 0.448 18 W N 1.676 122.961 121.300 -0.026 0.000 2.674 18 W HA -0.155 4.505 4.660 -0.000 0.000 0.326 18 W C 1.594 178.095 176.519 -0.030 0.000 1.006 18 W CA 0.454 57.773 57.345 -0.044 0.000 1.185 18 W CB 0.287 29.699 29.460 -0.080 0.000 1.107 18 W HN 0.601 nan 8.180 nan 0.000 0.550 19 E N 1.424 121.710 120.200 0.143 0.000 2.516 19 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 19 E C 0.202 176.861 176.600 0.099 0.000 1.069 19 E CA 0.549 57.000 56.400 0.085 0.000 0.876 19 E CB 0.272 29.990 29.700 0.029 0.000 0.843 19 E HN 0.171 nan 8.360 nan 0.000 0.530 20 S N 0.275 116.051 115.700 0.127 0.000 2.673 20 S HA 0.273 4.743 4.470 -0.000 0.000 0.256 20 S C -1.186 173.340 174.600 -0.125 0.000 1.141 20 S CA -0.946 57.280 58.200 0.044 0.000 1.109 20 S CB 0.446 63.652 63.200 0.011 0.000 1.101 20 S HN 0.245 nan 8.310 nan 0.000 0.471 21 R N 4.826 125.297 120.500 -0.049 0.000 2.320 21 R HA 0.712 5.052 4.340 -0.000 0.000 0.319 21 R C -0.661 175.634 176.300 -0.008 0.000 0.969 21 R CA -0.745 55.277 56.100 -0.131 0.000 0.857 21 R CB 0.644 30.961 30.300 0.028 0.000 1.160 21 R HN 0.684 nan 8.270 nan 0.000 0.491 22 W N 2.010 123.255 121.300 -0.092 0.000 3.064 22 W HA 0.260 4.920 4.660 -0.000 0.000 0.328 22 W C -2.327 174.164 176.519 -0.047 0.000 1.210 22 W CA -1.393 55.920 57.345 -0.054 0.000 1.178 22 W CB 0.191 29.616 29.460 -0.059 0.000 1.416 22 W HN 0.444 nan 8.180 nan 0.000 0.568 23 Y N 2.042 122.572 120.300 0.384 0.000 2.432 23 Y HA 0.739 5.289 4.550 -0.000 0.000 0.322 23 Y C -0.593 175.596 175.900 0.481 0.000 1.246 23 Y CA -0.129 58.143 58.100 0.286 0.000 1.268 23 Y CB 1.700 40.237 38.460 0.129 0.000 1.276 23 Y HN 0.771 nan 8.280 nan 0.000 0.499 24 A N 2.859 125.065 122.820 -1.022 0.000 2.534 24 A HA 0.525 4.845 4.320 -0.000 0.000 0.300 24 A C -0.367 176.724 177.584 -0.820 0.000 1.054 24 A CA -0.273 51.354 52.037 -0.683 0.000 0.858 24 A CB -0.055 18.944 19.000 -0.002 0.000 1.333 24 A HN 1.271 nan 8.150 nan 0.000 0.391 25 G N 1.051 109.568 108.800 -0.472 0.000 2.744 25 G HA2 0.322 4.282 3.960 -0.000 0.000 0.257 25 G HA3 0.322 4.282 3.960 -0.000 0.000 0.257 25 G C 0.884 175.806 174.900 0.035 0.000 1.244 25 G CA 0.128 45.216 45.100 -0.020 0.000 0.916 25 G HN 1.133 nan 8.290 nan 0.000 0.564 26 K N -0.439 119.998 120.400 0.061 0.000 2.097 26 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 26 K C 2.058 178.702 176.600 0.073 0.000 1.049 26 K CA 1.086 57.400 56.287 0.045 0.000 0.933 26 K CB -0.112 32.403 32.500 0.024 0.000 0.717 26 K HN 0.248 nan 8.250 nan 0.000 0.442 27 K N 1.149 121.595 120.400 0.076 0.000 2.015 27 K HA -0.134 4.186 4.320 -0.000 0.000 0.216 27 K C 0.551 177.222 176.600 0.118 0.000 1.052 27 K CA 1.575 57.910 56.287 0.080 0.000 0.937 27 K CB -0.147 32.391 32.500 0.063 0.000 0.719 27 K HN 0.446 nan 8.250 nan 0.000 0.446 28 Q N -1.321 118.552 119.800 0.122 0.000 2.347 28 Q HA 0.201 4.541 4.340 -0.000 0.000 0.265 28 Q C -0.578 175.533 176.000 0.184 0.000 1.024 28 Q CA -0.165 55.743 55.803 0.175 0.000 0.731 28 Q CB 1.562 30.355 28.738 0.091 0.000 1.245 28 Q HN 0.284 nan 8.270 nan 0.000 0.472 29 Y N 1.961 122.309 120.300 0.080 0.000 2.498 29 Y HA 0.147 4.697 4.550 -0.000 0.000 0.278 29 Y C 1.915 177.870 175.900 0.091 0.000 1.148 29 Y CA 0.042 58.203 58.100 0.102 0.000 1.126 29 Y CB 0.724 39.202 38.460 0.030 0.000 1.320 29 Y HN 0.474 nan 8.280 nan 0.000 0.538 30 R N -0.118 120.526 120.500 0.241 0.000 2.152 30 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 30 R C 1.256 177.480 176.300 -0.128 0.000 1.117 30 R CA 1.973 58.087 56.100 0.022 0.000 0.981 30 R CB -0.259 29.937 30.300 -0.173 0.000 0.870 30 R HN 0.465 nan 8.270 nan 0.000 0.451 31 H N 0.285 119.391 119.070 0.059 0.000 2.344 31 H HA 0.013 4.569 4.556 -0.000 0.000 0.307 31 H C 2.023 177.322 175.328 -0.049 0.000 1.057 31 H CA 1.197 57.245 56.048 -0.000 0.000 1.373 31 H CB -0.081 29.668 29.762 -0.023 0.000 1.421 31 H HN 0.186 nan 8.280 nan 0.000 0.532 32 L N 1.313 122.530 121.223 -0.011 0.000 2.633 32 L HA -0.108 4.232 4.340 -0.000 0.000 0.235 32 L C 2.197 179.072 176.870 0.008 0.000 1.163 32 L CA 0.254 54.956 54.840 -0.230 0.000 0.859 32 L CB -0.193 41.409 42.059 -0.763 0.000 0.973 32 L HN 0.121 nan 8.230 nan 0.000 0.451 33 L N -0.455 120.827 121.223 0.097 0.000 2.221 33 L HA 0.008 4.348 4.340 -0.000 0.000 0.202 33 L C 2.040 178.966 176.870 0.093 0.000 1.074 33 L CA 1.257 56.182 54.840 0.142 0.000 0.795 33 L CB -0.180 41.958 42.059 0.131 0.000 0.960 33 L HN 0.069 nan 8.230 nan 0.000 0.458 34 L N -0.646 120.608 121.223 0.052 0.000 2.217 34 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 34 L C 2.374 179.269 176.870 0.042 0.000 1.107 34 L CA 1.155 56.018 54.840 0.038 0.000 0.783 34 L CB -0.018 42.049 42.059 0.014 0.000 0.919 34 L HN 0.441 nan 8.230 nan 0.000 0.442 35 E N -0.048 120.174 120.200 0.036 0.000 2.001 35 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 35 E C 1.658 178.277 176.600 0.032 0.000 1.002 35 E CA 1.722 58.131 56.400 0.014 0.000 0.819 35 E CB 0.044 29.722 29.700 -0.037 0.000 0.769 35 E HN 0.402 nan 8.360 nan 0.000 0.454 36 D N -0.108 120.331 120.400 0.065 0.000 2.191 36 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 36 D C 1.889 178.238 176.300 0.081 0.000 1.003 36 D CA 1.281 55.347 54.000 0.109 0.000 0.867 36 D CB -0.173 40.763 40.800 0.227 0.000 0.926 36 D HN 0.095 nan 8.370 nan 0.000 0.450 37 Q N 0.323 120.166 119.800 0.071 0.000 1.969 37 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 37 Q C 2.082 178.107 176.000 0.041 0.000 0.978 37 Q CA 1.648 57.485 55.803 0.056 0.000 0.830 37 Q CB -0.120 28.651 28.738 0.054 0.000 0.896 37 Q HN 0.407 nan 8.270 nan 0.000 0.431 38 R N -0.112 120.408 120.500 0.034 0.000 2.105 38 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 38 R C 2.167 178.481 176.300 0.023 0.000 1.135 38 R CA 1.787 57.902 56.100 0.026 0.000 0.967 38 R CB -0.947 29.367 30.300 0.022 0.000 0.861 38 R HN 0.298 nan 8.270 nan 0.000 0.442 39 I N 1.174 121.759 120.570 0.025 0.000 2.142 39 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 39 I C 2.611 178.742 176.117 0.024 0.000 1.078 39 I CA 1.520 62.833 61.300 0.021 0.000 1.343 39 I CB -0.356 37.657 38.000 0.022 0.000 1.046 39 I HN 0.166 nan 8.210 nan 0.000 0.405 40 R N 0.791 121.308 120.500 0.029 0.000 2.200 40 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 40 R C 2.323 178.636 176.300 0.021 0.000 1.127 40 R CA 1.106 57.221 56.100 0.025 0.000 0.989 40 R CB -0.588 29.730 30.300 0.030 0.000 0.869 40 R HN 0.507 nan 8.270 nan 0.000 0.459 41 G N 0.795 109.608 108.800 0.021 0.000 2.422 41 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 41 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 41 G C 1.218 176.126 174.900 0.014 0.000 1.146 41 G CA 0.308 45.417 45.100 0.016 0.000 0.769 41 G HN 0.200 nan 8.290 nan 0.000 0.547 42 L N -0.130 121.103 121.223 0.017 0.000 2.556 42 L HA 0.463 4.803 4.340 -0.000 0.000 0.226 42 L C 2.242 179.127 176.870 0.025 0.000 1.089 42 L CA 0.505 55.356 54.840 0.018 0.000 0.864 42 L CB 0.105 42.174 42.059 0.016 0.000 1.067 42 L HN 0.111 nan 8.230 nan 0.000 0.477 43 L N -1.008 120.230 121.223 0.025 0.000 2.313 43 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 43 L C 1.616 178.511 176.870 0.041 0.000 1.119 43 L CA 0.730 55.588 54.840 0.030 0.000 0.809 43 L CB -0.226 41.847 42.059 0.023 0.000 0.933 43 L HN 0.288 nan 8.230 nan 0.000 0.449 44 E N -0.302 119.918 120.200 0.034 0.000 2.479 44 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 44 E C 1.241 177.863 176.600 0.037 0.000 1.049 44 E CA 0.050 56.473 56.400 0.037 0.000 0.870 44 E CB 0.538 30.241 29.700 0.005 0.000 0.944 44 E HN 0.445 nan 8.360 nan 0.000 0.492 45 K N 1.011 121.435 120.400 0.042 0.000 2.253 45 K HA 0.089 4.409 4.320 -0.000 0.000 0.225 45 K C 0.990 177.641 176.600 0.084 0.000 1.037 45 K CA 0.189 56.504 56.287 0.047 0.000 0.928 45 K CB 0.249 32.763 32.500 0.022 0.000 1.057 45 K HN -0.070 nan 8.250 nan 0.000 0.462 46 E N 1.341 121.575 120.200 0.056 0.000 2.322 46 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 46 E C 0.158 176.787 176.600 0.047 0.000 1.198 46 E CA 0.140 56.569 56.400 0.049 0.000 1.132 46 E CB 0.179 29.897 29.700 0.031 0.000 1.213 46 E HN 0.065 nan 8.360 nan 0.000 0.450 47 L N -1.520 119.745 121.223 0.070 0.000 3.826 47 L HA 0.096 4.436 4.340 -0.000 0.000 0.362 47 L C 0.600 177.517 176.870 0.078 0.000 1.235 47 L CA -0.080 54.792 54.840 0.053 0.000 1.207 47 L CB -0.045 42.039 42.059 0.042 0.000 1.518 47 L HN 0.078 nan 8.230 nan 0.000 0.628 48 Y N -0.062 120.229 120.300 -0.015 0.000 2.395 48 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 48 Y C 2.073 177.959 175.900 -0.023 0.000 1.123 48 Y CA 1.608 59.694 58.100 -0.023 0.000 1.227 48 Y CB -0.129 38.316 38.460 -0.027 0.000 1.012 48 Y HN 0.193 nan 8.280 nan 0.000 0.552 49 S N 0.290 115.856 115.700 -0.223 0.000 2.419 49 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 49 S C 1.935 176.394 174.600 -0.235 0.000 1.019 49 S CA 1.176 59.209 58.200 -0.279 0.000 0.982 49 S CB -0.505 62.628 63.200 -0.112 0.000 0.789 49 S HN 0.630 nan 8.310 nan 0.000 0.490 50 A N 0.160 122.888 122.820 -0.154 0.000 2.303 50 A HA 0.557 4.877 4.320 -0.000 0.000 0.217 50 A C 1.171 178.694 177.584 -0.102 0.000 1.205 50 A CA 0.390 52.363 52.037 -0.106 0.000 0.875 50 A CB -0.397 18.573 19.000 -0.049 0.000 0.910 50 A HN 0.798 nan 8.150 nan 0.000 0.501 51 G N 1.202 109.924 108.800 -0.130 0.000 2.387 51 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.270 51 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.270 51 G C 0.068 174.975 174.900 0.011 0.000 0.957 51 G CA 0.317 45.385 45.100 -0.054 0.000 1.352 51 G HN 1.394 nan 8.290 nan 0.000 0.457 52 L N -0.244 121.005 121.223 0.044 0.000 2.472 52 L HA 0.742 5.082 4.340 -0.000 0.000 0.260 52 L C 1.015 177.898 176.870 0.022 0.000 1.209 52 L CA -0.118 54.742 54.840 0.033 0.000 0.817 52 L CB 1.326 43.401 42.059 0.028 0.000 1.106 52 L HN 0.810 nan 8.230 nan 0.000 0.479 53 A N 1.822 124.646 122.820 0.007 0.000 2.592 53 A HA 0.441 4.761 4.320 -0.000 0.000 0.290 53 A C 0.278 177.831 177.584 -0.052 0.000 0.998 53 A CA -0.365 51.667 52.037 -0.008 0.000 0.983 53 A CB 0.184 19.192 19.000 0.013 0.000 1.240 53 A HN 0.821 nan 8.150 nan 0.000 0.535 54 R N -0.482 119.931 120.500 -0.145 0.000 5.208 54 R HA 0.127 4.467 4.340 -0.000 0.000 0.288 54 R C -2.182 173.839 176.300 -0.466 0.000 0.911 54 R CA -0.211 55.716 56.100 -0.288 0.000 1.439 54 R CB 0.155 30.259 30.300 -0.326 0.000 1.266 54 R HN 0.042 nan 8.270 nan 0.000 0.620 55 V N 3.883 123.662 119.914 -0.225 0.000 2.258 55 V HA 0.124 4.244 4.120 -0.000 0.000 0.258 55 V C 0.072 176.114 176.094 -0.086 0.000 1.121 55 V CA -0.335 61.877 62.300 -0.146 0.000 0.942 55 V CB 0.737 32.535 31.823 -0.042 0.000 1.170 55 V HN 0.564 nan 8.190 nan 0.000 0.487 56 D N 4.218 124.553 120.400 -0.108 0.000 2.358 56 D HA 0.255 4.895 4.640 -0.000 0.000 0.258 56 D C -0.241 176.118 176.300 0.099 0.000 1.223 56 D CA 0.313 54.339 54.000 0.043 0.000 0.886 56 D CB 0.472 41.364 40.800 0.153 0.000 1.120 56 D HN 0.431 nan 8.370 nan 0.000 0.482 57 I N 3.747 124.396 120.570 0.133 0.000 2.378 57 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 57 I C 0.210 176.490 176.117 0.272 0.000 0.992 57 I CA -0.691 60.716 61.300 0.179 0.000 1.154 57 I CB 1.507 39.631 38.000 0.207 0.000 1.315 57 I HN 0.337 nan 8.210 nan 0.000 0.448 58 E N 6.418 126.740 120.200 0.203 0.000 2.299 58 E HA 0.747 5.097 4.350 -0.000 0.000 0.265 58 E C -1.012 175.649 176.600 0.101 0.000 0.911 58 E CA -1.035 55.495 56.400 0.217 0.000 0.789 58 E CB 2.826 32.610 29.700 0.139 0.000 1.246 58 E HN 0.476 nan 8.360 nan 0.000 0.427 59 R N -0.361 120.193 120.500 0.090 0.000 2.829 59 R HA 0.740 5.080 4.340 -0.000 0.000 0.267 59 R C -0.592 175.712 176.300 0.006 0.000 1.051 59 R CA -0.352 55.712 56.100 -0.061 0.000 0.927 59 R CB 1.493 31.578 30.300 -0.358 0.000 1.292 59 R HN 0.577 nan 8.270 nan 0.000 0.445 60 A N -0.260 122.536 122.820 -0.040 0.000 1.461 60 A HA 0.576 4.896 4.320 -0.000 0.000 0.209 60 A C -1.080 176.491 177.584 -0.021 0.000 1.769 60 A CA 0.696 52.735 52.037 0.003 0.000 1.456 60 A CB 0.563 19.569 19.000 0.011 0.000 1.363 60 A HN 0.740 nan 8.150 nan 0.000 0.395 61 A N -0.393 122.397 122.820 -0.050 0.000 2.770 61 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 61 A C -0.155 177.389 177.584 -0.066 0.000 1.256 61 A CA 0.693 52.698 52.037 -0.054 0.000 0.870 61 A CB -0.198 18.787 19.000 -0.026 0.000 1.451 61 A HN 0.599 nan 8.150 nan 0.000 0.505 62 D N -0.256 120.085 120.400 -0.098 0.000 2.337 62 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 62 D C 0.400 176.649 176.300 -0.084 0.000 1.448 62 D CA 2.216 56.161 54.000 -0.091 0.000 1.699 62 D CB -0.971 39.791 40.800 -0.064 0.000 1.398 62 D HN 0.852 nan 8.370 nan 0.000 0.553 63 N N 1.241 119.899 118.700 -0.069 0.000 2.482 63 N HA 0.344 5.084 4.740 -0.000 0.000 0.260 63 N C -0.314 175.151 175.510 -0.075 0.000 1.236 63 N CA 0.005 53.021 53.050 -0.056 0.000 0.938 63 N CB 1.105 39.572 38.487 -0.034 0.000 1.128 63 N HN 0.154 nan 8.380 nan 0.000 0.448 64 V N -0.424 119.456 119.914 -0.056 0.000 2.733 64 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 64 V C 0.980 177.066 176.094 -0.013 0.000 1.084 64 V CA -0.724 61.542 62.300 -0.057 0.000 0.905 64 V CB 1.037 32.815 31.823 -0.076 0.000 1.010 64 V HN 0.921 nan 8.190 nan 0.000 0.424 65 A N 3.413 126.241 122.820 0.013 0.000 1.832 65 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 65 A C 1.424 179.035 177.584 0.045 0.000 1.204 65 A CA 1.641 53.703 52.037 0.040 0.000 0.606 65 A CB -0.340 18.702 19.000 0.070 0.000 0.849 65 A HN 1.791 nan 8.150 nan 0.000 0.445 66 V N -0.235 119.711 119.914 0.054 0.000 3.774 66 V HA -0.225 3.895 4.120 -0.000 0.000 0.216 66 V C 0.522 176.654 176.094 0.062 0.000 0.441 66 V CA 0.944 63.273 62.300 0.049 0.000 0.985 66 V CB -3.294 28.546 31.823 0.029 0.000 1.085 66 V HN 0.578 nan 8.190 nan 0.000 1.240 67 T N 1.697 116.306 114.554 0.092 0.000 2.758 67 T HA 0.295 4.645 4.350 -0.000 0.000 0.281 67 T C 0.209 175.014 174.700 0.175 0.000 0.963 67 T CA 0.346 62.532 62.100 0.144 0.000 1.201 67 T CB 0.756 69.740 68.868 0.192 0.000 0.906 67 T HN 0.381 nan 8.240 nan 0.000 0.528 68 V N 5.381 125.398 119.914 0.173 0.000 2.532 68 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 68 V C 0.103 176.398 176.094 0.336 0.000 1.041 68 V CA -0.896 61.487 62.300 0.139 0.000 0.926 68 V CB 1.203 33.065 31.823 0.064 0.000 0.992 68 V HN 0.887 nan 8.190 nan 0.000 0.457 69 H N 2.603 121.684 119.070 0.017 0.000 2.481 69 H HA 0.738 5.294 4.556 -0.000 0.000 0.333 69 H C -1.023 174.308 175.328 0.004 0.000 1.066 69 H CA -0.957 55.097 56.048 0.010 0.000 1.209 69 H CB 1.921 31.689 29.762 0.011 0.000 1.445 69 H HN 0.435 nan 8.280 nan 0.000 0.488 70 V N 1.206 121.188 119.914 0.114 0.000 2.876 70 V HA 0.324 4.444 4.120 -0.000 0.000 0.312 70 V C 0.787 176.895 176.094 0.024 0.000 1.085 70 V CA -0.689 61.641 62.300 0.051 0.000 0.945 70 V CB 1.683 33.524 31.823 0.030 0.000 1.017 70 V HN 0.958 nan 8.190 nan 0.000 0.428 71 A N 2.342 125.164 122.820 0.003 0.000 2.016 71 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 71 A C 1.027 178.600 177.584 -0.020 0.000 1.162 71 A CA 1.070 53.100 52.037 -0.011 0.000 0.662 71 A CB 0.015 19.001 19.000 -0.023 0.000 0.812 71 A HN 0.691 nan 8.150 nan 0.000 0.450 72 K N 0.034 120.419 120.400 -0.024 0.000 2.656 72 K HA 0.307 4.627 4.320 -0.000 0.000 0.241 72 K C -2.573 174.014 176.600 -0.020 0.000 0.967 72 K CA -1.767 54.504 56.287 -0.027 0.000 0.946 72 K CB 2.000 34.476 32.500 -0.039 0.000 1.164 72 K HN -0.008 nan 8.250 nan 0.000 0.459 73 P HA 0.053 nan 4.420 nan 0.000 0.249 73 P C 0.968 178.262 177.300 -0.010 0.000 1.229 73 P CA 0.225 63.321 63.100 -0.006 0.000 0.788 73 P CB 0.538 32.236 31.700 -0.003 0.000 1.072 74 G N 0.732 109.523 108.800 -0.015 0.000 2.432 74 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 74 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 74 G C 1.288 176.178 174.900 -0.015 0.000 1.135 74 G CA 0.544 45.635 45.100 -0.015 0.000 0.767 74 G HN 0.251 nan 8.290 nan 0.000 0.550 75 V N 0.910 120.812 119.914 -0.019 0.000 3.647 75 V HA 0.033 4.153 4.120 -0.000 0.000 0.279 75 V C 2.476 178.564 176.094 -0.011 0.000 1.314 75 V CA 0.871 63.159 62.300 -0.019 0.000 1.125 75 V CB 0.550 32.354 31.823 -0.032 0.000 0.907 75 V HN 0.365 nan 8.190 nan 0.000 0.434 76 V N -1.190 118.720 119.914 -0.007 0.000 2.426 76 V HA 0.025 4.145 4.120 -0.000 0.000 0.242 76 V C 1.903 177.999 176.094 0.003 0.000 1.036 76 V CA 1.387 63.688 62.300 0.002 0.000 1.044 76 V CB -0.236 31.592 31.823 0.009 0.000 0.688 76 V HN 0.372 nan 8.190 nan 0.000 0.462 77 I N 1.090 121.660 120.570 0.001 0.000 2.364 77 I HA 0.586 4.756 4.170 -0.000 0.000 0.241 77 I C 1.613 177.729 176.117 -0.001 0.000 1.082 77 I CA 1.085 62.386 61.300 0.001 0.000 1.401 77 I CB -0.874 37.126 38.000 -0.001 0.000 1.126 77 I HN 0.641 nan 8.210 nan 0.000 0.429 78 G N 1.844 110.642 108.800 -0.004 0.000 2.341 78 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.196 78 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.196 78 G C -0.040 174.857 174.900 -0.005 0.000 1.231 78 G CA -0.172 44.925 45.100 -0.005 0.000 1.155 78 G HN 0.443 nan 8.290 nan 0.000 0.529 79 R N 0.841 121.338 120.500 -0.005 0.000 3.351 79 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 79 R C 1.164 177.462 176.300 -0.004 0.000 1.427 79 R CA 0.767 56.864 56.100 -0.005 0.000 1.257 79 R CB 0.081 30.378 30.300 -0.005 0.000 1.378 79 R HN 2.327 nan 8.270 nan 0.000 0.610 80 G N -0.984 107.814 108.800 -0.004 0.000 2.485 80 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.181 80 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.181 80 G C 0.591 175.489 174.900 -0.002 0.000 0.999 80 G CA -0.403 44.695 45.100 -0.003 0.000 0.721 80 G HN 0.843 nan 8.290 nan 0.000 0.486 81 G N -0.260 108.538 108.800 -0.002 0.000 2.174 81 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.140 81 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.140 81 G C 0.455 175.355 174.900 -0.001 0.000 1.031 81 G CA 0.866 45.965 45.100 -0.001 0.000 0.728 81 G HN 0.582 nan 8.290 nan 0.000 0.496 82 E N -0.486 119.713 120.200 -0.001 0.000 2.250 82 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 82 E C 2.302 178.902 176.600 -0.000 0.000 0.986 82 E CA 0.741 57.141 56.400 -0.001 0.000 0.849 82 E CB 0.215 29.914 29.700 -0.001 0.000 0.797 82 E HN 0.323 nan 8.360 nan 0.000 0.482 83 R N 1.922 122.421 120.500 -0.000 0.000 2.056 83 R HA 0.002 4.342 4.340 -0.000 0.000 0.227 83 R C 2.125 178.427 176.300 0.003 0.000 1.149 83 R CA 1.067 57.168 56.100 0.001 0.000 0.937 83 R CB -0.773 29.527 30.300 -0.000 0.000 0.835 83 R HN 0.178 nan 8.270 nan 0.000 0.430 84 I N 0.521 121.093 120.570 0.003 0.000 2.530 84 I HA -0.243 3.927 4.170 -0.000 0.000 0.257 84 I C 1.707 177.827 176.117 0.004 0.000 1.179 84 I CA 1.162 62.465 61.300 0.005 0.000 1.440 84 I CB -0.044 37.959 38.000 0.006 0.000 1.087 84 I HN 0.170 nan 8.210 nan 0.000 0.440 85 R N 0.384 120.885 120.500 0.002 0.000 2.115 85 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 85 R C 2.027 178.328 176.300 0.002 0.000 1.111 85 R CA 1.867 57.968 56.100 0.001 0.000 0.976 85 R CB -0.453 29.847 30.300 0.000 0.000 0.870 85 R HN 0.519 nan 8.270 nan 0.000 0.445 86 V N -2.298 117.618 119.914 0.002 0.000 3.506 86 V HA 0.154 4.274 4.120 -0.000 0.000 0.263 86 V C 1.509 177.606 176.094 0.004 0.000 1.203 86 V CA 0.713 63.015 62.300 0.003 0.000 1.133 86 V CB -0.158 31.667 31.823 0.003 0.000 0.802 86 V HN 0.134 nan 8.190 nan 0.000 0.459 87 L N -0.379 120.847 121.223 0.005 0.000 2.249 87 L HA 0.218 4.557 4.340 -0.000 0.000 0.207 87 L C 2.791 179.664 176.870 0.006 0.000 1.090 87 L CA 0.790 55.635 54.840 0.007 0.000 0.802 87 L CB -0.382 41.683 42.059 0.009 0.000 0.947 87 L HN 0.165 nan 8.230 nan 0.000 0.453 88 R N -0.011 120.491 120.500 0.004 0.000 2.316 88 R HA -0.135 4.205 4.340 -0.000 0.000 0.202 88 R C 1.844 178.144 176.300 0.000 0.000 1.029 88 R CA 0.528 56.629 56.100 0.002 0.000 1.018 88 R CB 0.070 30.371 30.300 0.002 0.000 0.888 88 R HN 0.264 nan 8.270 nan 0.000 0.471 89 E N 1.093 121.293 120.200 0.001 0.000 2.060 89 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 89 E C 1.516 178.116 176.600 -0.000 0.000 0.974 89 E CA 1.032 57.431 56.400 -0.000 0.000 0.808 89 E CB 0.228 29.928 29.700 0.000 0.000 0.768 89 E HN 0.112 nan 8.360 nan 0.000 0.453 90 E N 0.855 121.056 120.200 0.002 0.000 2.031 90 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 90 E C 2.367 178.967 176.600 0.001 0.000 0.994 90 E CA 1.059 57.460 56.400 0.003 0.000 0.800 90 E CB -0.537 29.166 29.700 0.006 0.000 0.752 90 E HN 0.353 nan 8.360 nan 0.000 0.447 91 L N 0.508 121.732 121.223 0.001 0.000 2.089 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 91 L C 2.242 179.108 176.870 -0.007 0.000 1.079 91 L CA 1.502 56.341 54.840 -0.002 0.000 0.758 91 L CB -0.413 41.645 42.059 -0.001 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.433 92 A N -1.310 121.505 122.820 -0.008 0.000 2.348 92 A HA -0.004 4.316 4.320 -0.000 0.000 0.224 92 A C 2.142 179.720 177.584 -0.010 0.000 1.227 92 A CA 0.003 52.033 52.037 -0.012 0.000 0.885 92 A CB -0.127 18.865 19.000 -0.012 0.000 0.933 92 A HN 0.244 nan 8.150 nan 0.000 0.506 93 K N 0.082 120.478 120.400 -0.006 0.000 2.228 93 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 93 K C 1.149 177.746 176.600 -0.005 0.000 1.051 93 K CA 1.509 57.794 56.287 -0.005 0.000 0.960 93 K CB -0.086 32.414 32.500 -0.001 0.000 0.743 93 K HN 0.530 nan 8.250 nan 0.000 0.458 94 L N -3.044 118.176 121.223 -0.006 0.000 2.966 94 L HA 0.386 4.726 4.340 -0.000 0.000 0.262 94 L C -0.260 176.604 176.870 -0.011 0.000 1.165 94 L CA -0.372 54.465 54.840 -0.005 0.000 0.978 94 L CB 0.991 43.050 42.059 -0.000 0.000 1.337 94 L HN -0.278 nan 8.230 nan 0.000 0.563 95 T N 1.186 115.730 114.554 -0.016 0.000 2.864 95 T HA 0.558 4.908 4.350 -0.000 0.000 0.310 95 T C 0.798 175.479 174.700 -0.030 0.000 1.040 95 T CA -0.323 61.761 62.100 -0.026 0.000 0.977 95 T CB 1.409 70.258 68.868 -0.031 0.000 0.976 95 T HN 0.268 nan 8.240 nan 0.000 0.459 96 G N 3.540 112.320 108.800 -0.035 0.000 3.325 96 G HA2 0.215 4.175 3.960 -0.000 0.000 0.242 96 G HA3 0.215 4.175 3.960 -0.000 0.000 0.242 96 G C 0.162 175.036 174.900 -0.043 0.000 1.120 96 G CA -0.019 45.060 45.100 -0.035 0.000 1.778 96 G HN 0.484 nan 8.290 nan 0.000 0.610 97 K N -0.339 120.034 120.400 -0.044 0.000 2.466 97 K HA 0.245 4.565 4.320 -0.000 0.000 0.260 97 K C -0.651 175.924 176.600 -0.040 0.000 1.011 97 K CA -1.018 55.239 56.287 -0.050 0.000 0.871 97 K CB 1.419 33.877 32.500 -0.070 0.000 1.404 97 K HN -0.084 nan 8.250 nan 0.000 0.450 98 N N 2.366 121.042 118.700 -0.040 0.000 2.807 98 N HA 0.072 4.812 4.740 -0.000 0.000 0.259 98 N C -0.864 174.628 175.510 -0.030 0.000 1.149 98 N CA -0.029 53.003 53.050 -0.030 0.000 1.042 98 N CB 0.384 38.856 38.487 -0.026 0.000 1.367 98 N HN 0.319 nan 8.380 nan 0.000 0.516 99 V N 1.175 121.073 119.914 -0.026 0.000 2.368 99 V HA 0.594 4.714 4.120 -0.000 0.000 0.266 99 V C 0.932 177.020 176.094 -0.010 0.000 1.045 99 V CA -1.008 61.279 62.300 -0.022 0.000 0.899 99 V CB 0.398 32.208 31.823 -0.022 0.000 1.006 99 V HN 0.373 nan 8.190 nan 0.000 0.470 100 A N 5.094 127.911 122.820 -0.006 0.000 2.768 100 A HA 0.888 5.208 4.320 -0.000 0.000 0.239 100 A C 0.125 177.714 177.584 0.010 0.000 1.794 100 A CA -0.484 51.555 52.037 0.002 0.000 0.853 100 A CB 0.502 19.504 19.000 0.005 0.000 1.725 100 A HN 1.533 nan 8.150 nan 0.000 0.648 101 L N -0.037 121.196 121.223 0.016 0.000 2.691 101 L HA 0.137 4.477 4.340 -0.000 0.000 0.239 101 L C -0.967 175.920 176.870 0.028 0.000 1.062 101 L CA -0.481 54.374 54.840 0.024 0.000 1.002 101 L CB -0.040 42.030 42.059 0.020 0.000 1.232 101 L HN 0.783 nan 8.230 nan 0.000 0.542 102 N N 0.936 119.658 118.700 0.036 0.000 2.263 102 N HA 0.502 5.242 4.740 -0.000 0.000 0.239 102 N C -0.790 174.748 175.510 0.047 0.000 1.317 102 N CA -0.088 52.984 53.050 0.036 0.000 0.909 102 N CB 1.713 40.223 38.487 0.038 0.000 1.171 102 N HN 0.186 nan 8.380 nan 0.000 0.492 103 V N 0.722 120.658 119.914 0.036 0.000 2.823 103 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 103 V C -0.473 175.621 176.094 0.000 0.000 1.250 103 V CA -0.680 61.647 62.300 0.044 0.000 0.939 103 V CB 2.074 33.919 31.823 0.037 0.000 1.062 103 V HN 0.539 nan 8.190 nan 0.000 0.433 104 Q N 2.179 121.958 119.800 -0.035 0.000 2.166 104 Q HA 0.598 4.938 4.340 -0.000 0.000 0.226 104 Q C -0.172 175.801 176.000 -0.046 0.000 0.989 104 Q CA -0.217 55.524 55.803 -0.103 0.000 0.966 104 Q CB 2.204 30.768 28.738 -0.289 0.000 1.173 104 Q HN 0.888 nan 8.270 nan 0.000 0.509 105 E N -1.032 119.137 120.200 -0.051 0.000 2.808 105 E HA 0.542 4.892 4.350 -0.000 0.000 0.213 105 E C -1.223 175.367 176.600 -0.017 0.000 0.784 105 E CA -0.649 55.738 56.400 -0.021 0.000 1.154 105 E CB 1.409 31.096 29.700 -0.022 0.000 1.693 105 E HN 0.256 nan 8.360 nan 0.000 0.422 106 V N 2.485 122.392 119.914 -0.012 0.000 2.501 106 V HA 0.080 4.200 4.120 -0.000 0.000 0.277 106 V C -0.409 175.675 176.094 -0.016 0.000 1.004 106 V CA -0.493 61.802 62.300 -0.009 0.000 0.862 106 V CB 1.124 32.947 31.823 0.001 0.000 1.035 106 V HN 0.564 nan 8.190 nan 0.000 0.448 107 Q N 1.833 121.621 119.800 -0.020 0.000 2.561 107 Q HA 0.085 4.425 4.340 -0.000 0.000 0.217 107 Q C 0.686 176.675 176.000 -0.019 0.000 0.980 107 Q CA 0.908 56.699 55.803 -0.021 0.000 0.927 107 Q CB -0.063 28.661 28.738 -0.024 0.000 0.980 107 Q HN 0.684 nan 8.270 nan 0.000 0.525 108 N N -1.300 117.389 118.700 -0.017 0.000 3.261 108 N HA 0.030 4.770 4.740 -0.000 0.000 0.227 108 N C -2.678 172.823 175.510 -0.015 0.000 1.338 108 N CA -0.558 52.482 53.050 -0.017 0.000 0.833 108 N CB 1.288 39.764 38.487 -0.018 0.000 1.606 108 N HN -0.155 nan 8.380 nan 0.000 0.649 109 P HA 0.022 nan 4.420 nan 0.000 0.233 109 P C 0.495 177.781 177.300 -0.023 0.000 1.167 109 P CA 0.643 63.731 63.100 -0.019 0.000 0.770 109 P CB 0.460 32.145 31.700 -0.025 0.000 0.837 110 N N -0.268 118.419 118.700 -0.022 0.000 2.515 110 N HA 0.078 4.818 4.740 -0.000 0.000 0.191 110 N C 1.081 176.581 175.510 -0.016 0.000 1.182 110 N CA 0.510 53.547 53.050 -0.021 0.000 0.879 110 N CB -0.063 38.412 38.487 -0.020 0.000 0.984 110 N HN 0.302 nan 8.380 nan 0.000 0.453 111 L N -1.364 119.850 121.223 -0.015 0.000 3.386 111 L HA 0.209 4.548 4.340 -0.000 0.000 0.307 111 L C 0.255 177.121 176.870 -0.006 0.000 1.235 111 L CA -0.008 54.825 54.840 -0.011 0.000 1.056 111 L CB 0.693 42.743 42.059 -0.016 0.000 1.453 111 L HN -0.141 nan 8.230 nan 0.000 0.615 112 S N 0.431 116.125 115.700 -0.010 0.000 2.423 112 S HA 0.504 4.974 4.470 -0.000 0.000 0.317 112 S C 1.248 175.832 174.600 -0.026 0.000 1.065 112 S CA 0.212 58.408 58.200 -0.008 0.000 1.111 112 S CB 1.440 64.639 63.200 -0.001 0.000 0.968 112 S HN 0.304 nan 8.310 nan 0.000 0.474 113 A N 8.132 130.934 122.820 -0.030 0.000 1.870 113 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 113 A C -0.556 176.959 177.584 -0.115 0.000 1.224 113 A CA 1.987 53.982 52.037 -0.071 0.000 0.650 113 A CB -2.048 16.899 19.000 -0.088 0.000 0.836 113 A HN 0.675 nan 8.150 nan 0.000 0.454 114 P HA -0.188 nan 4.420 nan 0.000 0.216 114 P C 1.508 178.753 177.300 -0.092 0.000 1.157 114 P CA 1.254 64.276 63.100 -0.129 0.000 0.880 114 P CB -0.249 31.400 31.700 -0.085 0.000 0.791 115 L N -1.348 119.840 121.223 -0.058 0.000 2.079 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 115 L C 2.275 179.112 176.870 -0.056 0.000 1.081 115 L CA 1.449 56.262 54.840 -0.045 0.000 0.752 115 L CB -1.131 40.909 42.059 -0.032 0.000 0.896 115 L HN -0.076 nan 8.230 nan 0.000 0.433 116 V N -0.366 119.512 119.914 -0.061 0.000 2.453 116 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 116 V C 2.728 178.778 176.094 -0.073 0.000 1.048 116 V CA 1.530 63.795 62.300 -0.059 0.000 1.049 116 V CB -0.978 30.819 31.823 -0.044 0.000 0.672 116 V HN 0.423 nan 8.190 nan 0.000 0.457 117 A N -0.022 122.738 122.820 -0.100 0.000 1.873 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 117 A C 2.244 179.754 177.584 -0.125 0.000 1.186 117 A CA 1.822 53.785 52.037 -0.123 0.000 0.616 117 A CB -0.470 18.415 19.000 -0.192 0.000 0.823 117 A HN 0.600 nan 8.150 nan 0.000 0.442 118 Q N -0.862 118.869 119.800 -0.115 0.000 2.020 118 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 118 Q C 2.338 178.309 176.000 -0.049 0.000 0.982 118 Q CA 1.602 57.358 55.803 -0.078 0.000 0.838 118 Q CB -0.297 28.435 28.738 -0.010 0.000 0.899 118 Q HN 0.695 nan 8.270 nan 0.000 0.423 119 R N 0.603 121.070 120.500 -0.055 0.000 2.139 119 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 119 R C 1.898 178.143 176.300 -0.091 0.000 1.145 119 R CA 1.320 57.378 56.100 -0.071 0.000 0.976 119 R CB -0.119 30.135 30.300 -0.076 0.000 0.866 119 R HN 0.128 nan 8.270 nan 0.000 0.449 120 V N 0.790 120.656 119.914 -0.080 0.000 2.302 120 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 120 V C 2.511 178.570 176.094 -0.058 0.000 1.036 120 V CA 1.658 63.914 62.300 -0.073 0.000 1.020 120 V CB -0.616 31.177 31.823 -0.050 0.000 0.657 120 V HN 0.557 nan 8.190 nan 0.000 0.453 121 A N -0.437 122.346 122.820 -0.062 0.000 1.958 121 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 121 A C 2.132 179.698 177.584 -0.030 0.000 1.178 121 A CA 2.296 54.299 52.037 -0.056 0.000 0.642 121 A CB -0.547 18.387 19.000 -0.110 0.000 0.816 121 A HN 0.647 nan 8.150 nan 0.000 0.453 122 E N -0.586 119.595 120.200 -0.031 0.000 2.023 122 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 122 E C 2.286 178.883 176.600 -0.005 0.000 1.003 122 E CA 1.537 57.930 56.400 -0.011 0.000 0.809 122 E CB -0.290 29.397 29.700 -0.022 0.000 0.755 122 E HN 0.767 nan 8.360 nan 0.000 0.449 123 Q N -0.025 119.721 119.800 -0.089 0.000 2.217 123 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 123 Q C 2.110 178.220 176.000 0.183 0.000 0.988 123 Q CA 1.161 56.903 55.803 -0.102 0.000 0.878 123 Q CB -0.171 28.374 28.738 -0.323 0.000 0.909 123 Q HN 0.241 nan 8.270 nan 0.000 0.424 124 I N 0.744 121.378 120.570 0.107 0.000 2.333 124 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 124 I C 1.683 177.875 176.117 0.125 0.000 1.106 124 I CA 1.349 62.734 61.300 0.141 0.000 1.411 124 I CB -0.155 37.901 38.000 0.094 0.000 1.082 124 I HN 0.100 nan 8.210 nan 0.000 0.420 125 E N -0.041 120.196 120.200 0.061 0.000 2.478 125 E HA -0.086 4.263 4.350 -0.000 0.000 0.198 125 E C 1.533 178.182 176.600 0.080 0.000 1.046 125 E CA 0.383 56.796 56.400 0.021 0.000 0.870 125 E CB 0.033 29.730 29.700 -0.004 0.000 0.818 125 E HN 0.417 nan 8.360 nan 0.000 0.527 126 R N -0.221 120.380 120.500 0.169 0.000 2.437 126 R HA 0.230 4.570 4.340 -0.000 0.000 0.257 126 R C 0.080 176.527 176.300 0.244 0.000 0.927 126 R CA -0.110 56.132 56.100 0.236 0.000 1.078 126 R CB 0.539 31.057 30.300 0.363 0.000 1.161 126 R HN -0.094 nan 8.270 nan 0.000 0.529 127 R N -1.492 119.154 120.500 0.243 0.000 3.892 127 R HA -0.146 4.194 4.340 -0.000 0.000 0.441 127 R C -0.674 175.704 176.300 0.130 0.000 1.052 127 R CA 0.560 56.773 56.100 0.189 0.000 1.190 127 R CB -2.734 27.633 30.300 0.110 0.000 1.808 127 R HN 0.058 nan 8.270 nan 0.000 0.538 128 F N 1.277 121.263 119.950 0.059 0.000 2.602 128 F HA 0.191 4.718 4.527 -0.000 0.000 0.367 128 F C 1.650 177.476 175.800 0.043 0.000 1.126 128 F CA 0.414 58.439 58.000 0.041 0.000 1.321 128 F CB 0.340 39.359 39.000 0.032 0.000 1.094 128 F HN 0.200 nan 8.300 nan 0.000 0.594 129 A N 3.664 126.586 122.820 0.170 0.000 2.553 129 A HA 0.172 4.492 4.320 -0.000 0.000 0.258 129 A C 1.037 178.702 177.584 0.134 0.000 1.069 129 A CA -0.300 51.806 52.037 0.114 0.000 0.767 129 A CB -0.235 18.813 19.000 0.079 0.000 0.997 129 A HN 0.744 nan 8.150 nan 0.000 0.512 130 V N 4.142 124.123 119.914 0.111 0.000 2.515 130 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 130 V C 2.565 178.709 176.094 0.083 0.000 1.058 130 V CA 2.367 64.729 62.300 0.103 0.000 1.064 130 V CB -1.106 30.778 31.823 0.102 0.000 0.675 130 V HN 1.066 nan 8.190 nan 0.000 0.461 131 R N 0.900 121.445 120.500 0.074 0.000 2.070 131 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 131 R C 2.477 178.811 176.300 0.056 0.000 1.137 131 R CA 2.022 58.160 56.100 0.063 0.000 0.945 131 R CB -0.478 29.855 30.300 0.056 0.000 0.845 131 R HN 0.387 nan 8.270 nan 0.000 0.430 132 R N 0.037 120.576 120.500 0.065 0.000 2.091 132 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 132 R C 1.972 178.304 176.300 0.053 0.000 1.136 132 R CA 1.581 57.718 56.100 0.062 0.000 0.959 132 R CB -0.424 29.926 30.300 0.084 0.000 0.856 132 R HN 0.405 nan 8.270 nan 0.000 0.437 133 A N 0.435 123.293 122.820 0.064 0.000 2.216 133 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 133 A C 1.568 179.158 177.584 0.010 0.000 1.160 133 A CA 0.822 52.876 52.037 0.028 0.000 0.725 133 A CB -0.148 18.871 19.000 0.030 0.000 0.784 133 A HN 0.263 nan 8.150 nan 0.000 0.472 134 I N -1.143 119.438 120.570 0.019 0.000 3.136 134 I HA 0.033 4.203 4.170 -0.000 0.000 0.262 134 I C 1.946 178.055 176.117 -0.013 0.000 1.132 134 I CA 0.712 62.014 61.300 0.005 0.000 1.450 134 I CB -1.280 36.730 38.000 0.017 0.000 1.315 134 I HN 0.122 nan 8.210 nan 0.000 0.460 135 K N 0.935 121.331 120.400 -0.007 0.000 2.103 135 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 135 K C 1.975 178.568 176.600 -0.011 0.000 1.048 135 K CA 1.322 57.600 56.287 -0.015 0.000 0.930 135 K CB -0.118 32.382 32.500 -0.001 0.000 0.716 135 K HN 0.434 nan 8.250 nan 0.000 0.444 136 Q N 0.295 120.094 119.800 -0.002 0.000 2.020 136 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 136 Q C 1.456 177.447 176.000 -0.015 0.000 0.974 136 Q CA 1.201 57.002 55.803 -0.004 0.000 0.829 136 Q CB -0.020 28.720 28.738 0.004 0.000 0.894 136 Q HN 0.253 nan 8.270 nan 0.000 0.433 137 A N -0.047 122.761 122.820 -0.021 0.000 2.250 137 A HA 0.108 4.428 4.320 -0.000 0.000 0.208 137 A C 1.230 178.801 177.584 -0.022 0.000 1.254 137 A CA 0.332 52.353 52.037 -0.027 0.000 0.858 137 A CB 0.149 19.128 19.000 -0.035 0.000 0.820 137 A HN 0.300 nan 8.150 nan 0.000 0.484 138 V N -1.818 118.083 119.914 -0.021 0.000 3.371 138 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 138 V C 2.223 178.308 176.094 -0.015 0.000 1.303 138 V CA 1.188 63.476 62.300 -0.020 0.000 1.156 138 V CB 0.483 32.284 31.823 -0.037 0.000 0.929 138 V HN 0.612 nan 8.190 nan 0.000 0.459 139 Q N 1.145 120.936 119.800 -0.015 0.000 2.224 139 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 139 Q C 2.083 178.078 176.000 -0.009 0.000 0.970 139 Q CA 1.835 57.632 55.803 -0.010 0.000 0.865 139 Q CB -0.359 28.375 28.738 -0.007 0.000 0.922 139 Q HN 0.545 nan 8.270 nan 0.000 0.445 140 R N -1.217 119.275 120.500 -0.013 0.000 2.236 140 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 140 R C 1.081 177.372 176.300 -0.014 0.000 1.036 140 R CA 0.936 57.026 56.100 -0.016 0.000 1.001 140 R CB 0.287 30.573 30.300 -0.024 0.000 0.896 140 R HN 0.222 nan 8.270 nan 0.000 0.464 141 V N 0.080 119.988 119.914 -0.010 0.000 3.307 141 V HA -0.027 4.093 4.120 -0.000 0.000 0.253 141 V C 1.925 178.018 176.094 -0.001 0.000 1.149 141 V CA 0.596 62.893 62.300 -0.006 0.000 1.112 141 V CB 0.407 32.231 31.823 0.002 0.000 0.777 141 V HN 0.249 nan 8.190 nan 0.000 0.464 142 M N -0.309 119.291 119.600 -0.000 0.000 2.325 142 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 142 M C 2.078 178.378 176.300 -0.000 0.000 1.094 142 M CA 1.200 56.502 55.300 0.004 0.000 1.161 142 M CB -1.043 31.560 32.600 0.006 0.000 1.358 142 M HN 0.360 nan 8.290 nan 0.000 0.446 143 E N 1.030 121.228 120.200 -0.003 0.000 2.331 143 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 143 E C 0.363 176.959 176.600 -0.007 0.000 1.008 143 E CA 1.187 57.584 56.400 -0.004 0.000 0.843 143 E CB 0.183 29.880 29.700 -0.005 0.000 0.761 143 E HN 0.418 nan 8.360 nan 0.000 0.507 144 S N -0.667 115.028 115.700 -0.008 0.000 2.449 144 S HA 0.421 4.891 4.470 -0.000 0.000 0.237 144 S C 0.278 174.870 174.600 -0.014 0.000 1.214 144 S CA -0.137 58.056 58.200 -0.012 0.000 1.226 144 S CB 0.591 63.783 63.200 -0.014 0.000 0.904 144 S HN 0.312 nan 8.310 nan 0.000 0.490 145 G N 0.336 109.128 108.800 -0.013 0.000 2.460 145 G HA2 0.292 4.252 3.960 -0.000 0.000 0.259 145 G HA3 0.292 4.252 3.960 -0.000 0.000 0.259 145 G C -0.059 174.826 174.900 -0.025 0.000 0.959 145 G CA -0.235 44.854 45.100 -0.019 0.000 1.330 145 G HN 1.672 nan 8.290 nan 0.000 0.451 146 A N 1.733 124.541 122.820 -0.019 0.000 2.574 146 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 146 A C 0.603 178.186 177.584 -0.001 0.000 1.062 146 A CA -0.146 51.877 52.037 -0.023 0.000 0.686 146 A CB 1.129 20.130 19.000 0.001 0.000 1.285 146 A HN 0.400 nan 8.150 nan 0.000 0.403 147 K N 0.193 120.581 120.400 -0.020 0.000 2.356 147 K HA 0.288 4.608 4.320 -0.000 0.000 0.195 147 K C 0.707 177.489 176.600 0.304 0.000 1.037 147 K CA 0.909 57.251 56.287 0.092 0.000 1.014 147 K CB 0.718 33.205 32.500 -0.021 0.000 0.815 147 K HN 0.897 nan 8.250 nan 0.000 0.507 148 G N -0.004 108.974 108.800 0.297 0.000 2.673 148 G HA2 0.649 4.608 3.960 -0.000 0.000 0.292 148 G HA3 0.649 4.608 3.960 -0.000 0.000 0.292 148 G C -1.934 173.078 174.900 0.186 0.000 1.450 148 G CA -0.471 44.803 45.100 0.290 0.000 0.837 148 G HN 0.082 nan 8.290 nan 0.000 0.505 149 A N 0.452 123.338 122.820 0.110 0.000 2.594 149 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 149 A C -0.993 176.607 177.584 0.027 0.000 1.071 149 A CA -0.743 51.342 52.037 0.080 0.000 0.685 149 A CB 2.206 21.228 19.000 0.038 0.000 1.285 149 A HN 0.991 nan 8.150 nan 0.000 0.405 150 K N 1.501 121.940 120.400 0.065 0.000 2.636 150 K HA 0.487 4.807 4.320 -0.000 0.000 0.286 150 K C -1.980 174.693 176.600 0.123 0.000 1.100 150 K CA -0.283 56.005 56.287 0.002 0.000 0.991 150 K CB 1.591 34.078 32.500 -0.021 0.000 1.323 150 K HN 0.575 nan 8.250 nan 0.000 0.478 151 V N 5.587 125.503 119.914 0.004 0.000 2.483 151 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 151 V C -0.038 176.101 176.094 0.075 0.000 1.035 151 V CA -0.627 61.711 62.300 0.063 0.000 0.896 151 V CB 1.554 33.385 31.823 0.014 0.000 0.986 151 V HN 0.641 nan 8.190 nan 0.000 0.447 152 I N 5.058 125.736 120.570 0.180 0.000 2.563 152 I HA 0.310 4.480 4.170 -0.000 0.000 0.276 152 I C -0.526 175.712 176.117 0.202 0.000 1.074 152 I CA -0.441 60.996 61.300 0.228 0.000 1.124 152 I CB 1.697 39.903 38.000 0.343 0.000 1.225 152 I HN 0.305 nan 8.210 nan 0.000 0.482 153 V N 4.547 124.559 119.914 0.162 0.000 2.607 153 V HA 0.276 4.396 4.120 -0.000 0.000 0.289 153 V C 0.908 177.094 176.094 0.153 0.000 1.053 153 V CA -0.216 62.169 62.300 0.143 0.000 0.996 153 V CB 1.575 33.466 31.823 0.113 0.000 0.995 153 V HN 0.876 nan 8.190 nan 0.000 0.476 154 S N 3.804 119.593 115.700 0.147 0.000 2.298 154 S HA 0.532 5.002 4.470 -0.000 0.000 0.245 154 S C 0.486 175.155 174.600 0.114 0.000 1.230 154 S CA 0.069 58.349 58.200 0.132 0.000 1.009 154 S CB 0.359 63.639 63.200 0.134 0.000 1.019 154 S HN 1.085 nan 8.310 nan 0.000 0.459 155 G N -1.971 106.889 108.800 0.100 0.000 2.462 155 G HA2 0.565 4.525 3.960 -0.000 0.000 0.319 155 G HA3 0.565 4.525 3.960 -0.000 0.000 0.319 155 G C -0.146 174.818 174.900 0.106 0.000 1.171 155 G CA -0.934 44.220 45.100 0.090 0.000 0.920 155 G HN 0.678 nan 8.290 nan 0.000 0.499 156 R N -1.138 119.421 120.500 0.098 0.000 3.309 156 R HA -0.144 4.196 4.340 -0.000 0.000 0.492 156 R C 0.386 176.755 176.300 0.116 0.000 0.869 156 R CA 0.098 56.273 56.100 0.124 0.000 1.193 156 R CB -2.094 28.327 30.300 0.202 0.000 1.939 156 R HN 0.610 nan 8.270 nan 0.000 0.473 157 I N 1.296 121.919 120.570 0.088 0.000 2.989 157 I HA -0.171 3.999 4.170 -0.000 0.000 0.311 157 I C 1.813 177.925 176.117 -0.009 0.000 1.221 157 I CA 2.012 63.354 61.300 0.070 0.000 1.449 157 I CB 0.090 38.127 38.000 0.062 0.000 1.325 157 I HN 0.546 nan 8.210 nan 0.000 0.557 158 G N 4.375 113.157 108.800 -0.030 0.000 2.322 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 158 G C 1.042 175.685 174.900 -0.429 0.000 0.992 158 G CA 0.488 45.501 45.100 -0.145 0.000 0.624 158 G HN 1.839 nan 8.290 nan 0.000 0.543 159 G N -1.385 107.126 108.800 -0.483 0.000 2.175 159 G HA2 0.328 4.288 3.960 -0.000 0.000 0.182 159 G HA3 0.328 4.288 3.960 -0.000 0.000 0.182 159 G C 0.648 175.405 174.900 -0.238 0.000 1.003 159 G CA 0.982 45.642 45.100 -0.733 0.000 0.666 159 G HN 2.235 nan 8.290 nan 0.000 0.506 160 A N 0.279 123.023 122.820 -0.126 0.000 2.540 160 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 160 A C 1.187 178.763 177.584 -0.013 0.000 1.061 160 A CA 1.317 53.321 52.037 -0.056 0.000 0.758 160 A CB 0.185 19.168 19.000 -0.030 0.000 0.991 160 A HN 0.498 nan 8.150 nan 0.000 0.502 161 E N 0.433 120.628 120.200 -0.008 0.000 2.110 161 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 161 E C 0.678 177.287 176.600 0.016 0.000 0.988 161 E CA 1.118 57.525 56.400 0.011 0.000 0.804 161 E CB 0.079 29.783 29.700 0.007 0.000 0.745 161 E HN 0.742 nan 8.360 nan 0.000 0.458 162 Q N 0.671 120.477 119.800 0.009 0.000 2.324 162 Q HA 0.178 4.518 4.340 -0.000 0.000 0.257 162 Q C -1.279 174.734 176.000 0.022 0.000 1.080 162 Q CA -0.119 55.692 55.803 0.013 0.000 0.907 162 Q CB 0.928 29.670 28.738 0.007 0.000 1.274 162 Q HN 0.126 nan 8.270 nan 0.000 0.434 163 A N 5.905 128.743 122.820 0.029 0.000 2.395 163 A HA 0.324 4.644 4.320 -0.000 0.000 0.286 163 A C 0.003 177.609 177.584 0.037 0.000 1.193 163 A CA -0.231 51.830 52.037 0.040 0.000 0.852 163 A CB 0.119 19.145 19.000 0.044 0.000 1.118 163 A HN 0.884 nan 8.150 nan 0.000 0.524 164 R N 0.673 121.199 120.500 0.044 0.000 2.583 164 R HA 0.721 5.061 4.340 -0.000 0.000 0.212 164 R C -0.323 176.010 176.300 0.056 0.000 1.350 164 R CA -0.162 55.963 56.100 0.042 0.000 0.985 164 R CB 0.447 30.773 30.300 0.043 0.000 2.068 164 R HN 0.600 nan 8.270 nan 0.000 0.516 165 T N 0.622 115.216 114.554 0.066 0.000 3.829 165 T HA 0.124 4.473 4.350 -0.000 0.000 0.332 165 T C -1.732 173.046 174.700 0.130 0.000 0.845 165 T CA -0.535 61.620 62.100 0.091 0.000 1.010 165 T CB 0.900 69.810 68.868 0.069 0.000 1.051 165 T HN 0.380 nan 8.240 nan 0.000 0.465 166 E N 3.112 123.405 120.200 0.155 0.000 2.301 166 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 166 E C -1.421 175.346 176.600 0.278 0.000 1.030 166 E CA -0.386 56.126 56.400 0.187 0.000 0.852 166 E CB 0.835 30.617 29.700 0.136 0.000 1.060 166 E HN 0.634 nan 8.360 nan 0.000 0.401 167 W N 3.633 124.959 121.300 0.044 0.000 3.405 167 W HA 0.644 5.304 4.660 -0.000 0.000 0.329 167 W C -1.914 174.626 176.519 0.035 0.000 1.142 167 W CA -0.288 57.082 57.345 0.041 0.000 1.235 167 W CB 1.020 30.495 29.460 0.024 0.000 1.341 167 W HN 0.622 nan 8.180 nan 0.000 0.481 168 A N 3.792 126.282 122.820 -0.550 0.000 2.566 168 A HA 0.964 5.284 4.320 -0.000 0.000 0.297 168 A C -1.639 175.558 177.584 -0.646 0.000 1.059 168 A CA -0.157 51.535 52.037 -0.576 0.000 0.691 168 A CB 1.168 20.044 19.000 -0.207 0.000 1.282 168 A HN 1.641 nan 8.150 nan 0.000 0.401 169 A N 1.019 123.476 122.820 -0.604 0.000 2.606 169 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 169 A C -0.904 176.549 177.584 -0.219 0.000 1.082 169 A CA -0.343 51.459 52.037 -0.391 0.000 0.685 169 A CB 1.642 20.360 19.000 -0.470 0.000 1.284 169 A HN 1.081 nan 8.150 nan 0.000 0.408 170 Q N -0.301 119.430 119.800 -0.114 0.000 2.605 170 Q HA 0.574 4.914 4.340 -0.000 0.000 0.296 170 Q C 0.671 176.664 176.000 -0.012 0.000 1.056 170 Q CA 0.164 55.934 55.803 -0.055 0.000 0.778 170 Q CB 2.072 30.789 28.738 -0.035 0.000 1.497 170 Q HN 2.479 nan 8.270 nan 0.000 0.443 171 G N 1.284 110.089 108.800 0.008 0.000 2.596 171 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.304 171 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.304 171 G C -0.803 174.108 174.900 0.018 0.000 1.189 171 G CA 0.384 45.507 45.100 0.039 0.000 0.986 171 G HN 0.621 nan 8.290 nan 0.000 0.548 172 R N -1.081 119.437 120.500 0.030 0.000 2.564 172 R HA 0.587 4.927 4.340 -0.000 0.000 0.284 172 R C -1.481 174.685 176.300 -0.224 0.000 1.031 172 R CA -0.718 55.324 56.100 -0.097 0.000 0.904 172 R CB 2.732 32.953 30.300 -0.133 0.000 1.199 172 R HN 0.562 nan 8.270 nan 0.000 0.443 173 V N 2.917 122.685 119.914 -0.242 0.000 2.465 173 V HA 0.235 4.355 4.120 -0.000 0.000 0.263 173 V C -2.391 173.556 176.094 -0.246 0.000 0.981 173 V CA -1.496 60.658 62.300 -0.243 0.000 0.838 173 V CB 1.239 33.026 31.823 -0.061 0.000 1.068 173 V HN 0.654 nan 8.190 nan 0.000 0.458 174 P HA 0.321 nan 4.420 nan 0.000 0.274 174 P C 0.401 177.671 177.300 -0.049 0.000 1.291 174 P CA -0.065 62.910 63.100 -0.208 0.000 0.815 174 P CB 0.871 32.426 31.700 -0.242 0.000 0.897 175 L N 1.522 122.748 121.223 0.004 0.000 2.592 175 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 175 L C 1.642 178.730 176.870 0.363 0.000 1.127 175 L CA 0.823 55.759 54.840 0.159 0.000 0.884 175 L CB -0.782 41.333 42.059 0.093 0.000 1.065 175 L HN 0.542 nan 8.230 nan 0.000 0.457 176 H N -2.008 117.116 119.070 0.090 0.000 2.729 176 H HA 0.208 4.764 4.556 -0.000 0.000 0.263 176 H C 0.367 175.829 175.328 0.223 0.000 0.961 176 H CA -0.234 55.909 56.048 0.158 0.000 1.217 176 H CB 0.666 30.460 29.762 0.054 0.000 1.447 176 H HN 0.164 nan 8.280 nan 0.000 0.496 177 T N 2.267 116.967 114.554 0.243 0.000 2.918 177 T HA 0.018 4.368 4.350 -0.000 0.000 0.302 177 T C 1.249 176.021 174.700 0.120 0.000 1.045 177 T CA -0.236 61.951 62.100 0.144 0.000 1.114 177 T CB 1.475 70.386 68.868 0.072 0.000 0.965 177 T HN 0.092 nan 8.240 nan 0.000 0.540 178 L N 1.957 123.202 121.223 0.036 0.000 2.408 178 L HA 0.133 4.473 4.340 -0.000 0.000 0.215 178 L C 2.280 179.152 176.870 0.003 0.000 1.081 178 L CA 1.149 55.954 54.840 -0.058 0.000 0.840 178 L CB -0.835 41.130 42.059 -0.158 0.000 1.002 178 L HN 0.705 nan 8.230 nan 0.000 0.468 179 R N 0.247 120.776 120.500 0.047 0.000 2.386 179 R HA 0.180 4.520 4.340 -0.000 0.000 0.216 179 R C 1.555 177.954 176.300 0.166 0.000 1.119 179 R CA 0.694 56.840 56.100 0.077 0.000 1.158 179 R CB -0.393 29.951 30.300 0.073 0.000 1.057 179 R HN 0.109 nan 8.270 nan 0.000 0.489 180 A N 2.164 125.107 122.820 0.204 0.000 1.854 180 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 180 A C 1.330 179.079 177.584 0.274 0.000 1.192 180 A CA 1.045 53.328 52.037 0.410 0.000 0.611 180 A CB -0.367 18.835 19.000 0.336 0.000 0.832 180 A HN 0.644 nan 8.150 nan 0.000 0.442 181 N N -1.383 117.400 118.700 0.139 0.000 2.725 181 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 181 N C -0.521 175.040 175.510 0.085 0.000 1.103 181 N CA 0.834 53.920 53.050 0.060 0.000 0.707 181 N CB -2.052 36.428 38.487 -0.012 0.000 1.043 181 N HN 0.506 nan 8.380 nan 0.000 0.553 182 I N 0.154 120.846 120.570 0.202 0.000 2.496 182 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 182 I C 0.771 177.000 176.117 0.187 0.000 1.080 182 I CA -0.319 61.131 61.300 0.249 0.000 1.404 182 I CB 0.441 38.666 38.000 0.376 0.000 1.403 182 I HN 0.191 nan 8.210 nan 0.000 0.539 183 D N 6.074 126.563 120.400 0.148 0.000 2.256 183 D HA 0.212 4.852 4.640 -0.000 0.000 0.250 183 D C -1.095 175.296 176.300 0.151 0.000 1.093 183 D CA 0.142 54.213 54.000 0.119 0.000 0.882 183 D CB 0.780 41.616 40.800 0.060 0.000 1.185 183 D HN 0.335 nan 8.370 nan 0.000 0.437 184 Y N 1.807 122.106 120.300 -0.001 0.000 2.570 184 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 184 Y C -0.464 175.417 175.900 -0.032 0.000 1.014 184 Y CA -0.420 57.631 58.100 -0.082 0.000 1.063 184 Y CB 2.212 40.619 38.460 -0.088 0.000 1.272 184 Y HN 0.468 nan 8.280 nan 0.000 0.477 185 G N 3.154 111.235 108.800 -1.198 0.000 2.658 185 G HA2 0.367 4.327 3.960 -0.000 0.000 0.301 185 G HA3 0.367 4.327 3.960 -0.000 0.000 0.301 185 G C -2.626 171.808 174.900 -0.777 0.000 1.481 185 G CA -0.817 43.841 45.100 -0.737 0.000 0.931 185 G HN 0.632 nan 8.290 nan 0.000 0.573 186 F N 2.262 121.912 119.950 -0.500 0.000 2.425 186 F HA 0.867 5.394 4.527 -0.000 0.000 0.331 186 F C 0.119 175.834 175.800 -0.142 0.000 1.085 186 F CA -0.400 57.443 58.000 -0.262 0.000 1.028 186 F CB 1.883 40.851 39.000 -0.053 0.000 1.177 186 F HN 0.842 nan 8.300 nan 0.000 0.487 187 A N 5.542 127.619 122.820 -1.237 0.000 2.515 187 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 187 A C -1.400 175.431 177.584 -1.255 0.000 1.094 187 A CA -0.708 50.715 52.037 -1.024 0.000 0.718 187 A CB 1.294 20.019 19.000 -0.459 0.000 1.307 187 A HN 0.745 nan 8.150 nan 0.000 0.408 188 L N 0.278 121.093 121.223 -0.680 0.000 2.617 188 L HA 0.928 5.268 4.340 -0.000 0.000 0.193 188 L C 0.891 177.658 176.870 -0.172 0.000 1.655 188 L CA 0.969 55.608 54.840 -0.334 0.000 3.079 188 L CB -0.416 41.546 42.059 -0.163 0.000 2.896 188 L HN 1.736 nan 8.230 nan 0.000 0.876 189 A N -0.484 122.265 122.820 -0.117 0.000 2.360 189 A HA 0.250 4.570 4.320 -0.000 0.000 0.478 189 A C -0.398 177.137 177.584 -0.081 0.000 0.557 189 A CA -0.531 51.455 52.037 -0.085 0.000 0.443 189 A CB -0.156 18.810 19.000 -0.057 0.000 2.547 189 A HN 0.519 nan 8.150 nan 0.000 0.425 190 R N 1.107 121.548 120.500 -0.099 0.000 2.637 190 R HA 0.225 4.564 4.340 -0.000 0.000 0.446 190 R C 0.417 176.621 176.300 -0.162 0.000 1.024 190 R CA 0.335 56.373 56.100 -0.103 0.000 1.080 190 R CB 0.942 31.196 30.300 -0.076 0.000 1.421 190 R HN 1.118 nan 8.270 nan 0.000 0.593 191 T N -1.769 112.623 114.554 -0.270 0.000 2.898 191 T HA -0.096 4.254 4.350 -0.000 0.000 0.331 191 T C 1.500 175.935 174.700 -0.443 0.000 1.085 191 T CA 0.314 62.115 62.100 -0.498 0.000 1.129 191 T CB 0.849 69.047 68.868 -1.118 0.000 1.054 191 T HN 0.098 nan 8.240 nan 0.000 0.540 192 T N 0.684 115.029 114.554 -0.349 0.000 2.778 192 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 192 T C 0.704 175.365 174.700 -0.065 0.000 1.050 192 T CA 1.829 63.855 62.100 -0.124 0.000 1.137 192 T CB -0.802 68.075 68.868 0.015 0.000 0.860 192 T HN 0.892 nan 8.240 nan 0.000 0.468 193 Y N 1.085 121.397 120.300 0.020 0.000 2.817 193 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 193 Y C 0.973 176.887 175.900 0.023 0.000 1.281 193 Y CA -1.060 57.052 58.100 0.020 0.000 1.564 193 Y CB -0.632 37.841 38.460 0.021 0.000 1.628 193 Y HN 0.260 nan 8.280 nan 0.000 0.489 194 G N 0.177 108.998 108.800 0.036 0.000 2.542 194 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.235 194 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.235 194 G C -1.308 173.580 174.900 -0.020 0.000 1.286 194 G CA -0.459 44.660 45.100 0.032 0.000 0.904 194 G HN 0.639 nan 8.290 nan 0.000 0.577 195 V N 1.158 121.083 119.914 0.019 0.000 2.604 195 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 195 V C 0.321 176.446 176.094 0.052 0.000 1.043 195 V CA -0.931 61.378 62.300 0.015 0.000 0.888 195 V CB 1.591 33.435 31.823 0.033 0.000 0.995 195 V HN 0.750 nan 8.190 nan 0.000 0.429 196 L N 2.623 123.873 121.223 0.045 0.000 2.376 196 L HA 0.888 5.228 4.340 -0.000 0.000 0.267 196 L C 0.528 177.471 176.870 0.123 0.000 1.035 196 L CA -0.066 54.824 54.840 0.082 0.000 0.800 196 L CB 1.811 43.909 42.059 0.065 0.000 1.290 196 L HN 0.802 nan 8.230 nan 0.000 0.462 197 G N -0.153 108.744 108.800 0.161 0.000 2.682 197 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 197 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 197 G C -1.769 173.277 174.900 0.243 0.000 1.391 197 G CA -0.238 45.041 45.100 0.299 0.000 0.990 197 G HN 0.276 nan 8.290 nan 0.000 0.501 198 V N 0.905 120.981 119.914 0.271 0.000 2.789 198 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 198 V C -0.405 175.844 176.094 0.258 0.000 1.073 198 V CA -1.045 61.335 62.300 0.134 0.000 0.921 198 V CB 2.076 33.853 31.823 -0.076 0.000 1.009 198 V HN 0.722 nan 8.190 nan 0.000 0.426 199 K N 2.245 122.766 120.400 0.201 0.000 2.443 199 K HA 0.843 5.163 4.320 -0.000 0.000 0.252 199 K C -0.853 175.776 176.600 0.049 0.000 0.933 199 K CA -0.504 55.897 56.287 0.190 0.000 0.792 199 K CB 2.549 35.319 32.500 0.449 0.000 1.185 199 K HN 0.890 nan 8.250 nan 0.000 0.425 200 A N 3.005 125.665 122.820 -0.267 0.000 2.331 200 A HA 0.624 4.944 4.320 -0.000 0.000 0.320 200 A C -1.569 175.848 177.584 -0.277 0.000 1.138 200 A CA -0.533 51.386 52.037 -0.197 0.000 0.790 200 A CB 0.381 19.243 19.000 -0.231 0.000 1.206 200 A HN 0.735 nan 8.150 nan 0.000 0.470 201 Y N 2.704 123.081 120.300 0.129 0.000 2.609 201 Y HA 0.361 4.911 4.550 -0.000 0.000 0.350 201 Y C -0.318 175.661 175.900 0.131 0.000 1.050 201 Y CA -0.280 57.928 58.100 0.180 0.000 1.290 201 Y CB 1.236 39.797 38.460 0.169 0.000 1.094 201 Y HN 0.547 nan 8.280 nan 0.000 0.583 202 I N 4.040 124.742 120.570 0.221 0.000 2.310 202 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 202 I C -0.225 176.021 176.117 0.216 0.000 1.073 202 I CA -0.682 60.721 61.300 0.171 0.000 1.216 202 I CB 0.218 38.266 38.000 0.080 0.000 1.415 202 I HN 0.372 nan 8.210 nan 0.000 0.480 203 F N 7.197 127.207 119.950 0.100 0.000 2.578 203 F HA 0.230 4.757 4.527 -0.000 0.000 0.376 203 F C -0.176 175.657 175.800 0.055 0.000 1.085 203 F CA 0.479 58.528 58.000 0.083 0.000 1.260 203 F CB 0.482 39.522 39.000 0.067 0.000 1.095 203 F HN 0.309 nan 8.300 nan 0.000 0.573 204 L N 3.449 124.342 121.223 -0.550 0.000 2.704 204 L HA 0.508 4.848 4.340 -0.000 0.000 0.218 204 L C 0.756 177.171 176.870 -0.758 0.000 1.767 204 L CA -0.668 53.854 54.840 -0.529 0.000 2.905 204 L CB -0.232 41.702 42.059 -0.209 0.000 2.715 204 L HN 0.630 nan 8.230 nan 0.000 0.759 205 G N 1.391 109.969 108.800 -0.371 0.000 2.307 205 G HA2 0.064 4.023 3.960 -0.000 0.000 0.271 205 G HA3 0.064 4.023 3.960 -0.000 0.000 0.271 205 G C -0.266 174.516 174.900 -0.197 0.000 1.191 205 G CA 0.036 44.985 45.100 -0.252 0.000 1.024 205 G HN 0.412 nan 8.290 nan 0.000 0.441 206 E N 1.560 121.670 120.200 -0.150 0.000 2.398 206 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 206 E C 0.745 177.375 176.600 0.050 0.000 1.046 206 E CA -0.271 56.188 56.400 0.098 0.000 0.908 206 E CB 0.561 30.388 29.700 0.212 0.000 0.963 206 E HN 0.507 nan 8.360 nan 0.000 0.431 207 V N 0.647 120.605 119.914 0.073 0.000 4.257 207 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 207 V C 0.233 176.341 176.094 0.023 0.000 0.411 207 V CA 1.372 63.697 62.300 0.041 0.000 0.907 207 V CB -3.354 28.485 31.823 0.027 0.000 0.949 207 V HN 0.772 nan 8.190 nan 0.000 1.325 208 I N 0.000 120.586 120.570 0.026 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494