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 2uub_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 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 3 N N 0.682 119.343 118.700 -0.065 0.000 2.861 3 N HA 0.101 4.841 4.740 -0.000 0.000 0.203 3 N C -1.141 174.305 175.510 -0.105 0.000 1.339 3 N CA -0.531 52.472 53.050 -0.077 0.000 1.208 3 N CB 0.467 38.916 38.487 -0.063 0.000 1.579 3 N HN 0.518 nan 8.380 nan 0.000 0.583 4 K N 1.033 121.359 120.400 -0.124 0.000 2.588 4 K HA 0.354 4.674 4.320 -0.000 0.000 0.250 4 K C -0.429 176.054 176.600 -0.195 0.000 0.972 4 K CA -0.662 55.524 56.287 -0.168 0.000 0.821 4 K CB 1.841 34.258 32.500 -0.138 0.000 1.249 4 K HN 0.212 nan 8.250 nan 0.000 0.442 5 I N -0.256 120.158 120.570 -0.261 0.000 2.836 5 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 5 I C 0.586 176.570 176.117 -0.223 0.000 1.174 5 I CA -0.174 60.989 61.300 -0.228 0.000 1.405 5 I CB -0.017 37.815 38.000 -0.281 0.000 1.385 5 I HN 0.498 nan 8.210 nan 0.000 0.594 6 H N 6.429 125.346 119.070 -0.256 0.000 3.070 6 H HA 0.072 4.628 4.556 -0.000 0.000 0.313 6 H C -1.539 173.613 175.328 -0.293 0.000 0.997 6 H CA -0.675 55.155 56.048 -0.363 0.000 1.438 6 H CB 0.808 30.401 29.762 -0.282 0.000 1.455 6 H HN 0.486 nan 8.280 nan 0.000 0.575 7 P HA -0.148 nan 4.420 nan 0.000 0.225 7 P C 1.014 178.350 177.300 0.059 0.000 1.148 7 P CA 1.169 64.215 63.100 -0.091 0.000 0.779 7 P CB 0.441 32.053 31.700 -0.146 0.000 0.780 8 I N 0.059 120.726 120.570 0.162 0.000 2.260 8 I HA -0.033 4.137 4.170 -0.000 0.000 0.237 8 I C 2.788 178.862 176.117 -0.071 0.000 1.075 8 I CA 1.403 62.745 61.300 0.070 0.000 1.376 8 I CB -1.373 36.674 38.000 0.078 0.000 1.107 8 I HN -0.064 nan 8.210 nan 0.000 0.420 9 G N 0.807 109.528 108.800 -0.131 0.000 2.507 9 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 9 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 9 G C 1.582 176.447 174.900 -0.058 0.000 1.119 9 G CA 0.734 45.726 45.100 -0.180 0.000 0.751 9 G HN 0.325 nan 8.290 nan 0.000 0.574 10 F N 0.576 120.445 119.950 -0.136 0.000 2.502 10 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 10 F C 2.388 178.118 175.800 -0.117 0.000 1.111 10 F CA 0.528 58.456 58.000 -0.119 0.000 1.445 10 F CB 0.208 39.140 39.000 -0.113 0.000 1.081 10 F HN 0.032 nan 8.300 nan 0.000 0.558 11 R N -0.866 119.533 120.500 -0.169 0.000 2.476 11 R HA 0.222 4.562 4.340 -0.000 0.000 0.276 11 R C 2.044 178.180 176.300 -0.274 0.000 0.941 11 R CA -0.045 55.905 56.100 -0.251 0.000 1.088 11 R CB 0.129 30.357 30.300 -0.119 0.000 1.216 11 R HN 0.265 nan 8.270 nan 0.000 0.533 12 L N -0.179 120.817 121.223 -0.378 0.000 2.054 12 L HA -0.291 4.049 4.340 -0.000 0.000 0.220 12 L C 2.285 178.859 176.870 -0.494 0.000 1.081 12 L CA 1.945 56.387 54.840 -0.662 0.000 0.780 12 L CB -0.928 40.481 42.059 -1.084 0.000 0.893 12 L HN 0.416 nan 8.230 nan 0.000 0.438 13 G N 0.043 108.679 108.800 -0.274 0.000 2.545 13 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 13 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 13 G C 0.996 175.878 174.900 -0.029 0.000 1.218 13 G CA 0.787 45.855 45.100 -0.052 0.000 0.787 13 G HN 0.113 nan 8.290 nan 0.000 0.571 14 I N -0.468 120.047 120.570 -0.092 0.000 4.011 14 I HA 0.226 4.396 4.170 -0.000 0.000 0.258 14 I C 2.378 178.462 176.117 -0.055 0.000 1.393 14 I CA 0.663 61.932 61.300 -0.053 0.000 1.045 14 I CB -0.029 37.934 38.000 -0.062 0.000 1.523 14 I HN 0.421 nan 8.210 nan 0.000 0.613 15 T N 0.630 115.169 114.554 -0.025 0.000 7.048 15 T HA -0.369 3.981 4.350 -0.000 0.000 0.267 15 T C 1.086 175.776 174.700 -0.017 0.000 1.309 15 T CA 2.214 64.310 62.100 -0.007 0.000 1.776 15 T CB -0.816 68.060 68.868 0.013 0.000 2.013 15 T HN 0.591 nan 8.240 nan 0.000 0.881 16 R N 2.404 122.870 120.500 -0.056 0.000 2.541 16 R HA 0.667 5.007 4.340 -0.000 0.000 0.263 16 R C -0.532 175.710 176.300 -0.098 0.000 1.112 16 R CA -0.308 55.746 56.100 -0.077 0.000 1.170 16 R CB 0.704 30.936 30.300 -0.114 0.000 1.167 16 R HN 0.625 nan 8.270 nan 0.000 0.582 17 D N -0.260 120.086 120.400 -0.091 0.000 2.583 17 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 17 D C -0.730 175.566 176.300 -0.008 0.000 1.209 17 D CA -0.443 53.559 54.000 0.003 0.000 0.848 17 D CB 0.909 41.771 40.800 0.104 0.000 1.431 17 D HN 0.329 nan 8.370 nan 0.000 0.436 18 W N 1.229 122.495 121.300 -0.056 0.000 2.158 18 W HA 0.088 4.748 4.660 -0.000 0.000 0.339 18 W C 1.092 177.572 176.519 -0.065 0.000 1.294 18 W CA -0.003 57.295 57.345 -0.078 0.000 1.231 18 W CB 0.649 30.042 29.460 -0.113 0.000 1.143 18 W HN 0.476 nan 8.180 nan 0.000 0.571 19 E N 0.771 121.055 120.200 0.140 0.000 2.465 19 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 19 E C -0.345 176.307 176.600 0.087 0.000 1.053 19 E CA 0.277 56.729 56.400 0.087 0.000 0.869 19 E CB 0.384 30.113 29.700 0.048 0.000 0.977 19 E HN 0.093 nan 8.360 nan 0.000 0.483 20 S N 0.781 116.513 115.700 0.053 0.000 2.536 20 S HA 0.206 4.676 4.470 -0.000 0.000 0.246 20 S C -0.995 173.390 174.600 -0.359 0.000 1.077 20 S CA -0.871 57.267 58.200 -0.103 0.000 1.091 20 S CB 0.651 63.745 63.200 -0.177 0.000 1.148 20 S HN 0.170 nan 8.310 nan 0.000 0.447 21 R N 2.816 123.183 120.500 -0.222 0.000 2.288 21 R HA 0.759 5.099 4.340 -0.000 0.000 0.326 21 R C -0.935 175.326 176.300 -0.066 0.000 0.959 21 R CA -0.762 55.186 56.100 -0.253 0.000 0.834 21 R CB 0.982 31.234 30.300 -0.080 0.000 1.157 21 R HN 0.724 nan 8.270 nan 0.000 0.470 22 W N 2.020 123.266 121.300 -0.090 0.000 3.546 22 W HA 0.196 4.856 4.660 -0.000 0.000 0.291 22 W C -2.345 174.143 176.519 -0.052 0.000 1.199 22 W CA -1.394 55.919 57.345 -0.054 0.000 1.159 22 W CB 0.032 29.454 29.460 -0.062 0.000 1.333 22 W HN 0.518 nan 8.180 nan 0.000 0.570 23 Y N 2.598 123.097 120.300 0.332 0.000 2.352 23 Y HA 0.726 5.276 4.550 -0.000 0.000 0.326 23 Y C -0.460 175.622 175.900 0.303 0.000 1.166 23 Y CA 0.062 58.313 58.100 0.251 0.000 1.182 23 Y CB 1.484 40.012 38.460 0.114 0.000 1.216 23 Y HN 0.704 nan 8.280 nan 0.000 0.474 24 A N 3.189 125.607 122.820 -0.670 0.000 2.594 24 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 24 A C -0.646 176.554 177.584 -0.639 0.000 1.071 24 A CA -0.331 51.495 52.037 -0.353 0.000 0.685 24 A CB 0.808 19.787 19.000 -0.034 0.000 1.285 24 A HN 1.128 nan 8.150 nan 0.000 0.405 25 G N -0.238 108.476 108.800 -0.142 0.000 2.528 25 G HA2 0.439 4.399 3.960 -0.000 0.000 0.289 25 G HA3 0.439 4.399 3.960 -0.000 0.000 0.289 25 G C 0.759 175.682 174.900 0.039 0.000 1.192 25 G CA 0.002 45.105 45.100 0.007 0.000 0.921 25 G HN 1.175 nan 8.290 nan 0.000 0.512 26 K N -0.617 119.811 120.400 0.046 0.000 2.366 26 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 26 K C 1.539 178.171 176.600 0.054 0.000 1.045 26 K CA 1.676 57.982 56.287 0.031 0.000 0.934 26 K CB -0.051 32.462 32.500 0.021 0.000 0.746 26 K HN 0.445 nan 8.250 nan 0.000 0.470 27 K N -0.142 120.306 120.400 0.080 0.000 2.356 27 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 27 K C 1.593 178.302 176.600 0.181 0.000 1.037 27 K CA 0.697 57.048 56.287 0.107 0.000 1.014 27 K CB 0.346 32.901 32.500 0.092 0.000 0.815 27 K HN 0.213 nan 8.250 nan 0.000 0.507 28 Q N -0.738 119.161 119.800 0.164 0.000 2.442 28 Q HA 0.066 4.406 4.340 -0.000 0.000 0.228 28 Q C 1.414 177.519 176.000 0.175 0.000 0.902 28 Q CA 0.113 56.041 55.803 0.210 0.000 0.933 28 Q CB -0.422 28.363 28.738 0.079 0.000 1.071 28 Q HN 0.196 nan 8.270 nan 0.000 0.562 29 Y N 3.167 123.487 120.300 0.033 0.000 2.064 29 Y HA -0.462 4.088 4.550 -0.000 0.000 0.262 29 Y C 2.337 178.281 175.900 0.072 0.000 1.243 29 Y CA 2.751 60.907 58.100 0.094 0.000 1.096 29 Y CB -0.016 38.463 38.460 0.031 0.000 0.915 29 Y HN 0.136 nan 8.280 nan 0.000 0.505 30 R N -1.076 119.563 120.500 0.231 0.000 2.127 30 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 30 R C 1.802 178.067 176.300 -0.058 0.000 1.134 30 R CA 1.936 58.061 56.100 0.042 0.000 0.975 30 R CB -1.055 29.136 30.300 -0.181 0.000 0.865 30 R HN 0.483 nan 8.270 nan 0.000 0.447 31 H N 1.145 120.262 119.070 0.078 0.000 2.363 31 H HA 0.067 4.623 4.556 -0.000 0.000 0.301 31 H C 2.107 177.420 175.328 -0.025 0.000 1.074 31 H CA 1.210 57.268 56.048 0.016 0.000 1.354 31 H CB -0.013 29.740 29.762 -0.014 0.000 1.397 31 H HN 0.207 nan 8.280 nan 0.000 0.516 32 L N 0.792 122.027 121.223 0.020 0.000 2.622 32 L HA -0.068 4.272 4.340 -0.000 0.000 0.233 32 L C 2.016 178.912 176.870 0.043 0.000 1.156 32 L CA 0.059 54.787 54.840 -0.187 0.000 0.866 32 L CB -0.033 41.590 42.059 -0.726 0.000 0.980 32 L HN 0.107 nan 8.230 nan 0.000 0.448 33 L N -0.522 120.794 121.223 0.156 0.000 2.265 33 L HA -0.015 4.325 4.340 -0.000 0.000 0.195 33 L C 2.000 178.953 176.870 0.138 0.000 1.083 33 L CA 1.079 56.050 54.840 0.217 0.000 0.798 33 L CB -0.495 41.712 42.059 0.246 0.000 0.989 33 L HN 0.034 nan 8.230 nan 0.000 0.472 34 L N 0.175 121.461 121.223 0.104 0.000 2.137 34 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 34 L C 2.156 179.068 176.870 0.069 0.000 1.085 34 L CA 2.382 57.269 54.840 0.078 0.000 0.760 34 L CB -0.603 41.500 42.059 0.072 0.000 0.893 34 L HN 0.637 nan 8.230 nan 0.000 0.434 35 E N -0.154 120.084 120.200 0.064 0.000 2.005 35 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 35 E C 1.750 178.385 176.600 0.057 0.000 0.987 35 E CA 1.351 57.774 56.400 0.039 0.000 0.814 35 E CB -0.010 29.689 29.700 -0.002 0.000 0.772 35 E HN 0.360 nan 8.360 nan 0.000 0.453 36 D N 0.015 120.469 120.400 0.091 0.000 2.218 36 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 36 D C 1.922 178.281 176.300 0.098 0.000 1.007 36 D CA 1.201 55.278 54.000 0.127 0.000 0.879 36 D CB -0.176 40.758 40.800 0.225 0.000 0.918 36 D HN 0.128 nan 8.370 nan 0.000 0.449 37 Q N 0.152 120.005 119.800 0.088 0.000 1.965 37 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 37 Q C 2.161 178.193 176.000 0.053 0.000 0.981 37 Q CA 1.266 57.110 55.803 0.068 0.000 0.834 37 Q CB -0.171 28.606 28.738 0.064 0.000 0.900 37 Q HN 0.194 nan 8.270 nan 0.000 0.426 38 R N -0.193 120.336 120.500 0.047 0.000 2.133 38 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 38 R C 2.295 178.616 176.300 0.035 0.000 1.151 38 R CA 1.480 57.601 56.100 0.036 0.000 0.971 38 R CB -0.584 29.735 30.300 0.032 0.000 0.866 38 R HN 0.318 nan 8.270 nan 0.000 0.447 39 I N 0.469 121.064 120.570 0.041 0.000 2.058 39 I HA -0.321 3.849 4.170 -0.000 0.000 0.235 39 I C 2.349 178.492 176.117 0.044 0.000 1.053 39 I CA 1.436 62.761 61.300 0.041 0.000 1.313 39 I CB -0.311 37.719 38.000 0.051 0.000 1.039 39 I HN 0.155 nan 8.210 nan 0.000 0.396 40 R N 0.823 121.355 120.500 0.053 0.000 2.276 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 40 R C 2.179 178.502 176.300 0.038 0.000 1.161 40 R CA 1.127 57.257 56.100 0.051 0.000 1.007 40 R CB -0.769 29.564 30.300 0.056 0.000 0.867 40 R HN 0.562 nan 8.270 nan 0.000 0.472 41 G N 1.277 110.098 108.800 0.034 0.000 2.433 41 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 41 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 41 G C 1.243 176.157 174.900 0.023 0.000 1.186 41 G CA 0.407 45.522 45.100 0.025 0.000 0.779 41 G HN 0.068 nan 8.290 nan 0.000 0.543 42 L N 0.363 121.602 121.223 0.026 0.000 2.007 42 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 42 L C 2.593 179.482 176.870 0.033 0.000 1.073 42 L CA 0.732 55.588 54.840 0.026 0.000 0.744 42 L CB -0.798 41.275 42.059 0.024 0.000 0.898 42 L HN 0.054 nan 8.230 nan 0.000 0.435 43 L N -0.104 121.140 121.223 0.036 0.000 2.661 43 L HA -0.205 4.135 4.340 -0.000 0.000 0.236 43 L C 1.913 178.813 176.870 0.051 0.000 1.176 43 L CA 1.476 56.342 54.840 0.044 0.000 0.836 43 L CB -1.187 40.900 42.059 0.046 0.000 0.960 43 L HN 0.538 nan 8.230 nan 0.000 0.455 44 E N -1.178 119.046 120.200 0.041 0.000 2.421 44 E HA -0.001 4.349 4.350 -0.000 0.000 0.209 44 E C 1.586 178.198 176.600 0.020 0.000 0.871 44 E CA -0.102 56.317 56.400 0.032 0.000 1.064 44 E CB 0.411 30.119 29.700 0.013 0.000 1.075 44 E HN 0.386 nan 8.360 nan 0.000 0.513 45 K N 0.539 120.952 120.400 0.022 0.000 2.400 45 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 45 K C 1.413 178.051 176.600 0.063 0.000 1.033 45 K CA 0.568 56.868 56.287 0.021 0.000 1.021 45 K CB 0.461 32.968 32.500 0.012 0.000 0.808 45 K HN -0.012 nan 8.250 nan 0.000 0.505 46 E N 0.468 120.708 120.200 0.067 0.000 2.121 46 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 46 E C 1.063 177.716 176.600 0.089 0.000 0.940 46 E CA 0.476 56.917 56.400 0.069 0.000 0.884 46 E CB -0.126 29.602 29.700 0.046 0.000 0.874 46 E HN 0.026 nan 8.360 nan 0.000 0.471 47 L N 2.353 123.627 121.223 0.084 0.000 2.855 47 L HA -0.026 4.314 4.340 -0.000 0.000 0.257 47 L C 1.525 178.480 176.870 0.143 0.000 1.206 47 L CA 0.360 55.251 54.840 0.085 0.000 1.042 47 L CB -1.275 40.823 42.059 0.065 0.000 1.321 47 L HN 0.111 nan 8.230 nan 0.000 0.417 48 Y N 0.367 120.670 120.300 0.004 0.000 2.163 48 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 48 Y C 2.440 178.337 175.900 -0.005 0.000 1.136 48 Y CA 1.215 59.315 58.100 -0.001 0.000 1.147 48 Y CB -0.361 38.096 38.460 -0.004 0.000 0.987 48 Y HN 0.270 nan 8.280 nan 0.000 0.509 49 S N 0.867 116.484 115.700 -0.138 0.000 2.380 49 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 49 S C 2.292 176.800 174.600 -0.154 0.000 1.043 49 S CA 1.482 59.535 58.200 -0.246 0.000 1.038 49 S CB -0.983 62.143 63.200 -0.122 0.000 0.872 49 S HN 0.630 nan 8.310 nan 0.000 0.456 50 A N 0.790 123.577 122.820 -0.055 0.000 1.972 50 A HA 0.358 4.678 4.320 -0.000 0.000 0.219 50 A C 1.545 179.120 177.584 -0.015 0.000 1.169 50 A CA 1.029 53.052 52.037 -0.024 0.000 0.635 50 A CB -1.114 17.892 19.000 0.010 0.000 0.810 50 A HN 1.306 nan 8.150 nan 0.000 0.446 51 G N -0.144 108.661 108.800 0.010 0.000 2.689 51 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.273 51 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.273 51 G C -0.150 174.795 174.900 0.075 0.000 1.062 51 G CA 0.039 45.169 45.100 0.051 0.000 1.279 51 G HN 1.521 nan 8.290 nan 0.000 0.547 52 L N 0.026 121.315 121.223 0.109 0.000 2.305 52 L HA 0.832 5.172 4.340 -0.000 0.000 0.281 52 L C 0.982 177.905 176.870 0.088 0.000 1.085 52 L CA -0.339 54.560 54.840 0.098 0.000 0.813 52 L CB 1.154 43.274 42.059 0.101 0.000 1.157 52 L HN 0.491 nan 8.230 nan 0.000 0.436 53 A N 5.008 127.881 122.820 0.087 0.000 2.109 53 A HA 0.215 4.535 4.320 -0.000 0.000 0.220 53 A C 1.198 178.812 177.584 0.049 0.000 1.613 53 A CA 0.136 52.205 52.037 0.053 0.000 0.620 53 A CB -0.147 18.873 19.000 0.034 0.000 1.212 53 A HN 0.856 nan 8.150 nan 0.000 0.508 54 R N -1.455 119.063 120.500 0.029 0.000 2.553 54 R HA 0.547 4.887 4.340 -0.000 0.000 0.263 54 R C -1.658 174.732 176.300 0.152 0.000 1.066 54 R CA -0.171 55.933 56.100 0.006 0.000 1.135 54 R CB 1.234 31.418 30.300 -0.195 0.000 1.148 54 R HN 0.215 nan 8.270 nan 0.000 0.558 55 V N 3.030 123.031 119.914 0.144 0.000 2.670 55 V HA 0.129 4.249 4.120 -0.000 0.000 0.258 55 V C -1.363 174.827 176.094 0.161 0.000 0.906 55 V CA -0.744 61.664 62.300 0.180 0.000 0.887 55 V CB 0.909 32.802 31.823 0.117 0.000 1.059 55 V HN 0.823 nan 8.190 nan 0.000 0.484 56 D N 2.677 123.203 120.400 0.211 0.000 2.361 56 D HA 0.547 5.187 4.640 -0.000 0.000 0.239 56 D C -0.126 176.266 176.300 0.154 0.000 1.200 56 D CA 0.480 54.582 54.000 0.170 0.000 0.915 56 D CB 1.084 42.007 40.800 0.205 0.000 1.170 56 D HN 0.343 nan 8.370 nan 0.000 0.444 57 I N 0.569 121.235 120.570 0.161 0.000 2.649 57 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 57 I C -0.579 175.692 176.117 0.257 0.000 1.222 57 I CA -0.574 60.837 61.300 0.186 0.000 1.046 57 I CB 1.854 39.983 38.000 0.216 0.000 1.272 57 I HN 0.210 nan 8.210 nan 0.000 0.425 58 E N 5.582 125.908 120.200 0.211 0.000 2.263 58 E HA 0.708 5.058 4.350 -0.000 0.000 0.264 58 E C -1.053 175.637 176.600 0.150 0.000 0.923 58 E CA -1.000 55.544 56.400 0.241 0.000 0.802 58 E CB 2.724 32.510 29.700 0.144 0.000 1.228 58 E HN 0.409 nan 8.360 nan 0.000 0.417 59 R N 0.126 120.699 120.500 0.122 0.000 2.774 59 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 59 R C -0.506 175.783 176.300 -0.018 0.000 1.000 59 R CA -0.487 55.570 56.100 -0.072 0.000 0.906 59 R CB 1.865 31.911 30.300 -0.424 0.000 1.227 59 R HN 0.597 nan 8.270 nan 0.000 0.468 60 A N 0.359 123.148 122.820 -0.052 0.000 1.817 60 A HA 0.646 4.966 4.320 -0.000 0.000 0.204 60 A C -0.438 177.121 177.584 -0.042 0.000 1.741 60 A CA 0.643 52.668 52.037 -0.020 0.000 1.196 60 A CB 0.911 19.906 19.000 -0.008 0.000 1.211 60 A HN 0.837 nan 8.150 nan 0.000 0.450 61 A N 0.101 122.879 122.820 -0.070 0.000 1.051 61 A HA 0.436 4.756 4.320 -0.000 0.000 0.199 61 A C -0.301 177.242 177.584 -0.069 0.000 0.940 61 A CA 0.172 52.166 52.037 -0.072 0.000 0.628 61 A CB -0.770 18.205 19.000 -0.043 0.000 0.521 61 A HN 0.654 nan 8.150 nan 0.000 0.327 62 D N -0.394 119.952 120.400 -0.089 0.000 2.946 62 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 62 D C -0.041 176.221 176.300 -0.064 0.000 1.068 62 D CA 1.834 55.791 54.000 -0.073 0.000 1.011 62 D CB -1.056 39.712 40.800 -0.053 0.000 1.105 62 D HN 0.693 nan 8.370 nan 0.000 0.425 63 N N 0.163 118.822 118.700 -0.068 0.000 2.399 63 N HA 0.521 5.261 4.740 -0.000 0.000 0.295 63 N C -0.394 175.080 175.510 -0.061 0.000 1.048 63 N CA -0.252 52.769 53.050 -0.049 0.000 0.886 63 N CB 2.447 40.914 38.487 -0.033 0.000 1.185 63 N HN -0.128 nan 8.380 nan 0.000 0.487 64 V N 0.687 120.579 119.914 -0.037 0.000 2.577 64 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 64 V C -0.311 175.789 176.094 0.010 0.000 1.052 64 V CA -1.177 61.109 62.300 -0.024 0.000 0.891 64 V CB 1.476 33.277 31.823 -0.037 0.000 1.017 64 V HN 0.765 nan 8.190 nan 0.000 0.436 65 A N 4.374 127.215 122.820 0.036 0.000 2.805 65 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 65 A C 0.097 177.714 177.584 0.056 0.000 1.557 65 A CA -0.176 51.886 52.037 0.042 0.000 1.254 65 A CB 0.015 19.047 19.000 0.054 0.000 1.114 65 A HN 0.810 nan 8.150 nan 0.000 0.553 66 V N 4.027 123.965 119.914 0.039 0.000 2.162 66 V HA 0.075 4.195 4.120 -0.000 0.000 0.255 66 V C 0.526 176.635 176.094 0.025 0.000 1.304 66 V CA 0.040 62.367 62.300 0.045 0.000 1.198 66 V CB -0.359 31.485 31.823 0.034 0.000 1.333 66 V HN 0.759 nan 8.190 nan 0.000 0.493 67 T N 3.386 117.956 114.554 0.027 0.000 2.727 67 T HA 0.260 4.610 4.350 -0.000 0.000 0.295 67 T C 0.166 174.826 174.700 -0.066 0.000 0.915 67 T CA -0.035 62.033 62.100 -0.054 0.000 1.066 67 T CB 1.027 69.846 68.868 -0.081 0.000 0.891 67 T HN 0.231 nan 8.240 nan 0.000 0.516 68 V N 6.210 126.071 119.914 -0.089 0.000 2.368 68 V HA 0.144 4.264 4.120 -0.000 0.000 0.266 68 V C 0.464 176.496 176.094 -0.104 0.000 1.045 68 V CA -0.739 61.545 62.300 -0.027 0.000 0.899 68 V CB 0.019 31.845 31.823 0.004 0.000 1.006 68 V HN 0.825 nan 8.190 nan 0.000 0.470 69 H N 4.230 123.319 119.070 0.032 0.000 2.668 69 H HA 0.550 5.106 4.556 -0.000 0.000 0.303 69 H C -0.405 174.939 175.328 0.026 0.000 1.074 69 H CA -0.104 55.961 56.048 0.028 0.000 1.406 69 H CB 1.671 31.450 29.762 0.029 0.000 1.442 69 H HN 0.397 nan 8.280 nan 0.000 0.482 70 V N 1.098 121.069 119.914 0.095 0.000 3.181 70 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 70 V C 0.561 176.683 176.094 0.047 0.000 1.214 70 V CA -0.616 61.723 62.300 0.065 0.000 1.053 70 V CB 1.953 33.798 31.823 0.036 0.000 1.069 70 V HN 0.808 nan 8.190 nan 0.000 0.441 71 A N 0.530 123.368 122.820 0.031 0.000 2.303 71 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 71 A C 0.750 178.337 177.584 0.005 0.000 1.205 71 A CA 0.220 52.268 52.037 0.019 0.000 0.875 71 A CB 0.091 19.098 19.000 0.013 0.000 0.910 71 A HN 0.711 nan 8.150 nan 0.000 0.501 72 K N 0.455 120.856 120.400 0.001 0.000 3.084 72 K HA 0.196 4.516 4.320 -0.000 0.000 0.172 72 K C -2.285 174.312 176.600 -0.006 0.000 1.078 72 K CA -1.482 54.800 56.287 -0.008 0.000 0.875 72 K CB 1.417 33.904 32.500 -0.021 0.000 1.064 72 K HN 0.103 nan 8.250 nan 0.000 0.597 73 P HA -0.235 nan 4.420 nan 0.000 0.218 73 P C 1.429 178.724 177.300 -0.008 0.000 1.146 73 P CA 1.431 64.527 63.100 -0.006 0.000 0.820 73 P CB 0.188 31.882 31.700 -0.009 0.000 0.778 74 G N 0.230 109.025 108.800 -0.009 0.000 2.517 74 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.222 74 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.222 74 G C 1.535 176.429 174.900 -0.010 0.000 1.109 74 G CA 0.936 46.030 45.100 -0.010 0.000 0.746 74 G HN 0.298 nan 8.290 nan 0.000 0.576 75 V N 0.032 119.939 119.914 -0.011 0.000 3.052 75 V HA -0.009 4.111 4.120 -0.000 0.000 0.254 75 V C 2.702 178.793 176.094 -0.005 0.000 1.100 75 V CA 0.871 63.164 62.300 -0.012 0.000 1.112 75 V CB 0.446 32.258 31.823 -0.019 0.000 0.738 75 V HN 0.244 nan 8.190 nan 0.000 0.469 76 V N -0.271 119.641 119.914 -0.003 0.000 2.379 76 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 76 V C 2.329 178.421 176.094 -0.003 0.000 1.035 76 V CA 1.275 63.575 62.300 -0.000 0.000 1.035 76 V CB -0.408 31.414 31.823 -0.002 0.000 0.673 76 V HN 0.310 nan 8.190 nan 0.000 0.457 77 I N 0.266 120.833 120.570 -0.006 0.000 2.133 77 I HA 0.111 4.281 4.170 -0.000 0.000 0.238 77 I C 1.534 177.648 176.117 -0.004 0.000 1.074 77 I CA 2.071 63.368 61.300 -0.006 0.000 1.342 77 I CB -1.653 36.342 38.000 -0.007 0.000 1.053 77 I HN 0.547 nan 8.210 nan 0.000 0.404 78 G N 0.696 109.493 108.800 -0.005 0.000 2.545 78 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 78 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 78 G C 0.011 174.908 174.900 -0.005 0.000 1.314 78 G CA -0.527 44.570 45.100 -0.004 0.000 0.906 78 G HN 0.333 nan 8.290 nan 0.000 0.563 79 R N 1.387 121.885 120.500 -0.004 0.000 2.710 79 R HA 0.332 4.671 4.340 -0.000 0.000 0.301 79 R C 1.824 178.122 176.300 -0.003 0.000 1.331 79 R CA 1.418 57.516 56.100 -0.004 0.000 0.996 79 R CB -0.760 29.538 30.300 -0.003 0.000 1.075 79 R HN 2.179 nan 8.270 nan 0.000 0.500 80 G N 1.102 109.899 108.800 -0.004 0.000 2.674 80 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.236 80 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.236 80 G C 0.740 175.638 174.900 -0.004 0.000 1.178 80 G CA 0.375 45.472 45.100 -0.004 0.000 0.721 80 G HN 0.810 nan 8.290 nan 0.000 0.515 81 G N -0.849 107.949 108.800 -0.004 0.000 4.694 81 G HA2 0.360 4.320 3.960 -0.000 0.000 0.218 81 G HA3 0.360 4.320 3.960 -0.000 0.000 0.218 81 G C 0.428 175.326 174.900 -0.003 0.000 0.652 81 G CA 1.096 46.194 45.100 -0.004 0.000 0.904 81 G HN 0.601 nan 8.290 nan 0.000 0.667 82 E N 1.387 121.586 120.200 -0.003 0.000 2.047 82 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 82 E C 2.261 178.860 176.600 -0.001 0.000 0.987 82 E CA 1.566 57.965 56.400 -0.002 0.000 0.799 82 E CB -0.012 29.687 29.700 -0.002 0.000 0.752 82 E HN 0.345 nan 8.360 nan 0.000 0.449 83 R N 0.734 121.233 120.500 -0.001 0.000 2.075 83 R HA 0.011 4.351 4.340 -0.000 0.000 0.230 83 R C 2.463 178.763 176.300 0.001 0.000 1.140 83 R CA 1.832 57.932 56.100 0.000 0.000 0.928 83 R CB -1.219 29.081 30.300 -0.000 0.000 0.834 83 R HN 0.403 nan 8.270 nan 0.000 0.429 84 I N 0.580 121.149 120.570 -0.001 0.000 2.908 84 I HA -0.257 3.913 4.170 -0.000 0.000 0.271 84 I C 1.702 177.818 176.117 -0.001 0.000 1.275 84 I CA 1.075 62.374 61.300 -0.002 0.000 1.446 84 I CB -0.064 37.934 38.000 -0.005 0.000 1.092 84 I HN 0.193 nan 8.210 nan 0.000 0.482 85 R N 0.088 120.587 120.500 -0.001 0.000 2.128 85 R HA 0.009 4.349 4.340 -0.000 0.000 0.211 85 R C 1.792 178.092 176.300 0.000 0.000 1.067 85 R CA 1.527 57.626 56.100 -0.001 0.000 1.010 85 R CB -0.747 29.552 30.300 -0.002 0.000 0.922 85 R HN 0.226 nan 8.270 nan 0.000 0.457 86 V N 1.442 121.357 119.914 0.001 0.000 2.626 86 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 86 V C 2.185 178.281 176.094 0.004 0.000 1.067 86 V CA 1.423 63.725 62.300 0.003 0.000 1.081 86 V CB -0.515 31.310 31.823 0.004 0.000 0.686 86 V HN 0.204 nan 8.190 nan 0.000 0.468 87 L N -0.430 120.796 121.223 0.005 0.000 2.034 87 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 87 L C 2.741 179.614 176.870 0.005 0.000 1.074 87 L CA 1.380 56.224 54.840 0.007 0.000 0.748 87 L CB -0.664 41.400 42.059 0.009 0.000 0.905 87 L HN 0.111 nan 8.230 nan 0.000 0.439 88 R N 0.026 120.527 120.500 0.002 0.000 2.185 88 R HA -0.248 4.092 4.340 -0.000 0.000 0.247 88 R C 2.099 178.399 176.300 -0.001 0.000 1.159 88 R CA 1.461 57.561 56.100 0.000 0.000 0.988 88 R CB -0.272 30.026 30.300 -0.002 0.000 0.871 88 R HN 0.311 nan 8.270 nan 0.000 0.458 89 E N 0.896 121.096 120.200 0.000 0.000 2.015 89 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 89 E C 1.762 178.362 176.600 0.000 0.000 0.991 89 E CA 1.341 57.741 56.400 -0.000 0.000 0.802 89 E CB 0.051 29.751 29.700 0.000 0.000 0.759 89 E HN 0.168 nan 8.360 nan 0.000 0.447 90 E N 0.862 121.063 120.200 0.003 0.000 2.065 90 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 90 E C 2.349 178.951 176.600 0.003 0.000 1.016 90 E CA 1.271 57.674 56.400 0.005 0.000 0.818 90 E CB -0.877 28.828 29.700 0.009 0.000 0.749 90 E HN 0.374 nan 8.360 nan 0.000 0.453 91 L N 0.782 122.007 121.223 0.004 0.000 1.980 91 L HA -0.330 4.010 4.340 -0.000 0.000 0.232 91 L C 2.423 179.290 176.870 -0.005 0.000 1.092 91 L CA 2.809 57.650 54.840 0.001 0.000 0.808 91 L CB -0.486 41.573 42.059 0.001 0.000 0.908 91 L HN 0.151 nan 8.230 nan 0.000 0.442 92 A N -0.806 122.009 122.820 -0.007 0.000 1.972 92 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 92 A C 2.210 179.787 177.584 -0.011 0.000 1.169 92 A CA 1.681 53.711 52.037 -0.012 0.000 0.635 92 A CB -0.497 18.496 19.000 -0.012 0.000 0.810 92 A HN 0.517 nan 8.150 nan 0.000 0.446 93 K N -0.561 119.836 120.400 -0.006 0.000 2.009 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 93 K C 1.928 178.524 176.600 -0.005 0.000 1.049 93 K CA 1.432 57.715 56.287 -0.005 0.000 0.929 93 K CB -0.983 31.516 32.500 -0.002 0.000 0.714 93 K HN 0.447 nan 8.250 nan 0.000 0.440 94 L N 1.137 122.358 121.223 -0.003 0.000 1.961 94 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 94 L C 2.540 179.406 176.870 -0.007 0.000 1.072 94 L CA 2.584 57.423 54.840 -0.002 0.000 0.749 94 L CB -1.214 40.847 42.059 0.003 0.000 0.889 94 L HN 0.472 nan 8.230 nan 0.000 0.432 95 T N -3.174 111.373 114.554 -0.011 0.000 2.571 95 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 95 T C 1.521 176.205 174.700 -0.027 0.000 1.100 95 T CA 1.158 63.245 62.100 -0.022 0.000 1.199 95 T CB -0.839 68.011 68.868 -0.030 0.000 0.870 95 T HN 0.674 nan 8.240 nan 0.000 0.399 96 G N 0.747 109.530 108.800 -0.028 0.000 2.370 96 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.174 96 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.174 96 G C -0.124 174.756 174.900 -0.033 0.000 1.002 96 G CA -0.275 44.808 45.100 -0.029 0.000 0.730 96 G HN 0.734 nan 8.290 nan 0.000 0.497 97 K N 1.184 121.562 120.400 -0.037 0.000 2.138 97 K HA 0.504 4.824 4.320 -0.000 0.000 0.263 97 K C -0.917 175.665 176.600 -0.030 0.000 0.965 97 K CA -0.883 55.380 56.287 -0.041 0.000 0.868 97 K CB 1.350 33.816 32.500 -0.056 0.000 1.083 97 K HN 0.080 nan 8.250 nan 0.000 0.443 98 N N 2.054 120.738 118.700 -0.027 0.000 2.439 98 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 98 N C -0.378 175.120 175.510 -0.019 0.000 1.003 98 N CA -0.318 52.721 53.050 -0.020 0.000 0.942 98 N CB 1.506 39.983 38.487 -0.017 0.000 1.115 98 N HN 0.459 nan 8.380 nan 0.000 0.505 99 V N -1.092 118.812 119.914 -0.016 0.000 3.007 99 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 99 V C 0.054 176.144 176.094 -0.007 0.000 1.120 99 V CA -1.367 60.925 62.300 -0.013 0.000 0.980 99 V CB 1.494 33.307 31.823 -0.016 0.000 1.033 99 V HN 0.555 nan 8.190 nan 0.000 0.429 100 A N 3.861 126.678 122.820 -0.004 0.000 2.505 100 A HA 0.424 4.744 4.320 -0.000 0.000 0.271 100 A C 0.151 177.734 177.584 -0.001 0.000 1.112 100 A CA -0.020 52.015 52.037 -0.003 0.000 0.781 100 A CB -0.379 18.620 19.000 -0.001 0.000 1.059 100 A HN 1.332 nan 8.150 nan 0.000 0.508 101 L N 5.088 126.309 121.223 -0.004 0.000 2.598 101 L HA 0.135 4.475 4.340 -0.000 0.000 0.241 101 L C 0.352 177.214 176.870 -0.014 0.000 1.244 101 L CA -0.312 54.526 54.840 -0.004 0.000 1.198 101 L CB -0.885 41.173 42.059 -0.001 0.000 1.448 101 L HN 0.852 nan 8.230 nan 0.000 0.406 102 N N 0.963 119.650 118.700 -0.021 0.000 2.202 102 N HA 0.056 4.796 4.740 -0.000 0.000 0.218 102 N C -0.553 174.921 175.510 -0.059 0.000 1.328 102 N CA -0.087 52.939 53.050 -0.040 0.000 0.884 102 N CB 0.801 39.257 38.487 -0.051 0.000 1.106 102 N HN 0.163 nan 8.380 nan 0.000 0.439 103 V N 1.142 121.010 119.914 -0.077 0.000 2.791 103 V HA 0.070 4.190 4.120 -0.000 0.000 0.258 103 V C -0.268 175.762 176.094 -0.106 0.000 0.875 103 V CA -0.558 61.691 62.300 -0.085 0.000 0.922 103 V CB 0.933 32.730 31.823 -0.044 0.000 1.034 103 V HN 0.551 nan 8.190 nan 0.000 0.492 104 Q N 2.042 121.720 119.800 -0.203 0.000 2.443 104 Q HA 0.396 4.736 4.340 -0.000 0.000 0.232 104 Q C -0.111 175.843 176.000 -0.077 0.000 1.026 104 Q CA 0.232 55.931 55.803 -0.173 0.000 0.924 104 Q CB 1.650 30.183 28.738 -0.342 0.000 1.256 104 Q HN 0.781 nan 8.270 nan 0.000 0.519 105 E N 0.055 120.253 120.200 -0.004 0.000 2.238 105 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 105 E C -1.330 175.310 176.600 0.067 0.000 0.887 105 E CA -0.679 55.738 56.400 0.029 0.000 0.769 105 E CB 1.707 31.415 29.700 0.014 0.000 1.187 105 E HN 0.265 nan 8.360 nan 0.000 0.416 106 V N 3.972 123.927 119.914 0.069 0.000 2.408 106 V HA 0.114 4.234 4.120 -0.000 0.000 0.267 106 V C -0.494 175.623 176.094 0.039 0.000 1.047 106 V CA -0.648 61.692 62.300 0.067 0.000 0.937 106 V CB 0.806 32.666 31.823 0.062 0.000 0.999 106 V HN 0.629 nan 8.190 nan 0.000 0.472 107 Q N 4.845 124.666 119.800 0.034 0.000 2.324 107 Q HA 0.319 4.659 4.340 -0.000 0.000 0.257 107 Q C 0.470 176.480 176.000 0.016 0.000 1.080 107 Q CA 0.242 56.058 55.803 0.022 0.000 0.907 107 Q CB -0.111 28.639 28.738 0.019 0.000 1.274 107 Q HN 0.731 nan 8.270 nan 0.000 0.434 108 N N 3.002 121.710 118.700 0.012 0.000 2.520 108 N HA -0.095 4.645 4.740 -0.000 0.000 0.277 108 N C -2.213 173.302 175.510 0.010 0.000 1.292 108 N CA 0.100 53.155 53.050 0.009 0.000 0.634 108 N CB 0.273 38.764 38.487 0.007 0.000 0.903 108 N HN 0.418 nan 8.380 nan 0.000 0.537 109 P HA 0.009 nan 4.420 nan 0.000 0.244 109 P C 0.242 177.544 177.300 0.003 0.000 1.211 109 P CA 0.666 63.771 63.100 0.008 0.000 0.760 109 P CB 0.092 31.794 31.700 0.004 0.000 0.961 110 N N -0.597 118.105 118.700 0.004 0.000 2.230 110 N HA 0.169 4.909 4.740 -0.000 0.000 0.202 110 N C 1.035 176.551 175.510 0.011 0.000 1.119 110 N CA 0.182 53.235 53.050 0.005 0.000 0.851 110 N CB 0.036 38.526 38.487 0.005 0.000 0.990 110 N HN 0.152 nan 8.380 nan 0.000 0.497 111 L N -1.109 120.121 121.223 0.010 0.000 2.959 111 L HA 0.317 4.657 4.340 -0.000 0.000 0.259 111 L C 0.287 177.164 176.870 0.012 0.000 1.185 111 L CA 0.057 54.906 54.840 0.014 0.000 0.998 111 L CB 0.498 42.562 42.059 0.008 0.000 1.337 111 L HN -0.060 nan 8.230 nan 0.000 0.555 112 S N 0.242 115.946 115.700 0.006 0.000 2.505 112 S HA 0.469 4.939 4.470 -0.000 0.000 0.280 112 S C 1.217 175.809 174.600 -0.014 0.000 1.197 112 S CA -0.019 58.181 58.200 -0.001 0.000 1.138 112 S CB 1.204 64.406 63.200 0.003 0.000 1.010 112 S HN 0.331 nan 8.310 nan 0.000 0.480 113 A N 6.992 129.800 122.820 -0.020 0.000 1.927 113 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 113 A C -0.633 176.893 177.584 -0.097 0.000 1.185 113 A CA 1.769 53.771 52.037 -0.059 0.000 0.639 113 A CB -1.716 17.232 19.000 -0.086 0.000 0.820 113 A HN 0.628 nan 8.150 nan 0.000 0.451 114 P HA -0.131 nan 4.420 nan 0.000 0.218 114 P C 1.340 178.608 177.300 -0.055 0.000 1.148 114 P CA 0.947 64.003 63.100 -0.074 0.000 0.822 114 P CB -0.078 31.605 31.700 -0.027 0.000 0.784 115 L N -1.661 119.543 121.223 -0.032 0.000 2.102 115 L HA -0.069 4.271 4.340 -0.000 0.000 0.202 115 L C 2.297 179.146 176.870 -0.035 0.000 1.076 115 L CA 0.861 55.691 54.840 -0.016 0.000 0.761 115 L CB -1.213 40.844 42.059 -0.002 0.000 0.921 115 L HN -0.211 nan 8.230 nan 0.000 0.444 116 V N 0.610 120.502 119.914 -0.037 0.000 2.439 116 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 116 V C 2.689 178.747 176.094 -0.061 0.000 1.074 116 V CA 1.896 64.173 62.300 -0.038 0.000 1.076 116 V CB -1.214 30.598 31.823 -0.020 0.000 0.664 116 V HN 0.489 nan 8.190 nan 0.000 0.461 117 A N -0.843 121.923 122.820 -0.091 0.000 1.855 117 A HA -0.212 4.108 4.320 -0.000 0.000 0.213 117 A C 2.206 179.712 177.584 -0.130 0.000 1.195 117 A CA 1.519 53.473 52.037 -0.138 0.000 0.610 117 A CB -0.513 18.361 19.000 -0.209 0.000 0.837 117 A HN 0.526 nan 8.150 nan 0.000 0.444 118 Q N -0.765 118.979 119.800 -0.094 0.000 2.152 118 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 118 Q C 2.310 178.289 176.000 -0.036 0.000 0.985 118 Q CA 1.912 57.690 55.803 -0.041 0.000 0.863 118 Q CB -0.196 28.573 28.738 0.051 0.000 0.904 118 Q HN 0.657 nan 8.270 nan 0.000 0.422 119 R N -0.027 120.441 120.500 -0.053 0.000 2.096 119 R HA -0.183 4.157 4.340 -0.000 0.000 0.229 119 R C 2.151 178.384 176.300 -0.113 0.000 1.134 119 R CA 1.944 57.997 56.100 -0.078 0.000 0.917 119 R CB -0.430 29.826 30.300 -0.073 0.000 0.832 119 R HN 0.107 nan 8.270 nan 0.000 0.430 120 V N 1.312 121.164 119.914 -0.104 0.000 2.380 120 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 120 V C 2.504 178.538 176.094 -0.100 0.000 1.063 120 V CA 1.984 64.221 62.300 -0.104 0.000 1.055 120 V CB -1.046 30.740 31.823 -0.061 0.000 0.657 120 V HN 0.626 nan 8.190 nan 0.000 0.455 121 A N -0.253 122.506 122.820 -0.101 0.000 1.883 121 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 121 A C 2.207 179.752 177.584 -0.065 0.000 1.186 121 A CA 2.057 54.037 52.037 -0.096 0.000 0.624 121 A CB -0.502 18.419 19.000 -0.132 0.000 0.822 121 A HN 0.633 nan 8.150 nan 0.000 0.444 122 E N -0.314 119.850 120.200 -0.060 0.000 2.038 122 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 122 E C 2.342 178.896 176.600 -0.077 0.000 1.000 122 E CA 1.477 57.851 56.400 -0.044 0.000 0.803 122 E CB -0.306 29.367 29.700 -0.045 0.000 0.750 122 E HN 0.734 nan 8.360 nan 0.000 0.448 123 Q N 0.468 120.156 119.800 -0.187 0.000 2.062 123 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 123 Q C 2.384 178.383 176.000 -0.003 0.000 0.996 123 Q CA 1.544 57.157 55.803 -0.317 0.000 0.859 123 Q CB -0.421 27.874 28.738 -0.738 0.000 0.920 123 Q HN 0.380 nan 8.270 nan 0.000 0.415 124 I N 0.861 121.439 120.570 0.013 0.000 2.264 124 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 124 I C 1.996 178.163 176.117 0.084 0.000 1.111 124 I CA 1.331 62.685 61.300 0.090 0.000 1.382 124 I CB -0.298 37.736 38.000 0.056 0.000 1.060 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 E N 0.507 120.727 120.200 0.034 0.000 2.338 125 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 125 E C 0.930 177.562 176.600 0.053 0.000 1.007 125 E CA 0.457 56.869 56.400 0.019 0.000 0.849 125 E CB 0.091 29.790 29.700 -0.001 0.000 0.774 125 E HN 0.432 nan 8.360 nan 0.000 0.506 126 R N 0.931 121.486 120.500 0.092 0.000 3.863 126 R HA 0.233 4.573 4.340 -0.000 0.000 0.304 126 R C -0.404 176.006 176.300 0.183 0.000 1.485 126 R CA -0.272 55.905 56.100 0.128 0.000 1.355 126 R CB 0.133 30.520 30.300 0.146 0.000 1.457 126 R HN -0.041 nan 8.270 nan 0.000 0.669 127 R N -0.046 120.544 120.500 0.151 0.000 3.363 127 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 127 R C -0.045 176.348 176.300 0.156 0.000 0.966 127 R CA 0.638 56.825 56.100 0.146 0.000 0.651 127 R CB -1.707 28.653 30.300 0.100 0.000 1.041 127 R HN 0.299 nan 8.270 nan 0.000 0.478 128 F N 0.004 119.977 119.950 0.038 0.000 2.408 128 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 128 F C 1.076 176.893 175.800 0.029 0.000 1.268 128 F CA 0.171 58.188 58.000 0.027 0.000 1.218 128 F CB 0.450 39.463 39.000 0.022 0.000 1.283 128 F HN 0.136 nan 8.300 nan 0.000 0.545 129 A N 1.828 124.684 122.820 0.060 0.000 2.260 129 A HA 0.474 4.794 4.320 -0.000 0.000 0.312 129 A C 0.590 178.293 177.584 0.198 0.000 1.321 129 A CA -0.601 51.475 52.037 0.064 0.000 0.928 129 A CB 0.109 19.069 19.000 -0.068 0.000 1.158 129 A HN 0.662 nan 8.150 nan 0.000 0.542 130 V N 3.430 123.431 119.914 0.145 0.000 2.220 130 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 130 V C 2.712 178.865 176.094 0.099 0.000 1.049 130 V CA 2.486 64.863 62.300 0.128 0.000 1.003 130 V CB -0.934 30.947 31.823 0.097 0.000 0.634 130 V HN 1.026 nan 8.190 nan 0.000 0.444 131 R N 0.205 120.742 120.500 0.062 0.000 2.119 131 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 131 R C 2.405 178.732 176.300 0.046 0.000 1.146 131 R CA 1.968 58.089 56.100 0.034 0.000 0.962 131 R CB -0.614 29.689 30.300 0.005 0.000 0.863 131 R HN 0.447 nan 8.270 nan 0.000 0.442 132 R N -0.602 119.940 120.500 0.070 0.000 2.061 132 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 132 R C 2.095 178.468 176.300 0.122 0.000 1.140 132 R CA 1.458 57.609 56.100 0.086 0.000 0.940 132 R CB -0.560 29.795 30.300 0.092 0.000 0.839 132 R HN 0.331 nan 8.270 nan 0.000 0.429 133 A N 1.564 124.498 122.820 0.189 0.000 1.915 133 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 133 A C 2.197 179.820 177.584 0.066 0.000 1.198 133 A CA 2.013 54.131 52.037 0.135 0.000 0.647 133 A CB -0.809 18.255 19.000 0.107 0.000 0.825 133 A HN 0.393 nan 8.150 nan 0.000 0.456 134 I N -1.115 119.496 120.570 0.068 0.000 2.163 134 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 134 I C 2.601 178.750 176.117 0.054 0.000 1.085 134 I CA 1.977 63.313 61.300 0.060 0.000 1.347 134 I CB -0.376 37.665 38.000 0.068 0.000 1.044 134 I HN 0.313 nan 8.210 nan 0.000 0.408 135 K N 0.383 120.810 120.400 0.045 0.000 2.097 135 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 135 K C 2.228 178.852 176.600 0.040 0.000 1.049 135 K CA 1.334 57.641 56.287 0.034 0.000 0.933 135 K CB -0.013 32.499 32.500 0.019 0.000 0.717 135 K HN 0.391 nan 8.250 nan 0.000 0.442 136 Q N -0.258 119.571 119.800 0.049 0.000 2.046 136 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 136 Q C 2.166 178.186 176.000 0.033 0.000 0.975 136 Q CA 1.308 57.139 55.803 0.045 0.000 0.836 136 Q CB -0.158 28.618 28.738 0.063 0.000 0.896 136 Q HN 0.301 nan 8.270 nan 0.000 0.428 137 A N 0.817 123.654 122.820 0.028 0.000 1.859 137 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 137 A C 2.390 179.996 177.584 0.037 0.000 1.198 137 A CA 1.917 53.966 52.037 0.021 0.000 0.629 137 A CB -1.131 17.880 19.000 0.018 0.000 0.830 137 A HN 0.224 nan 8.150 nan 0.000 0.446 138 V N -0.168 119.777 119.914 0.052 0.000 2.380 138 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 138 V C 2.734 178.859 176.094 0.053 0.000 1.063 138 V CA 2.509 64.848 62.300 0.065 0.000 1.055 138 V CB -0.901 30.968 31.823 0.076 0.000 0.657 138 V HN 0.683 nan 8.190 nan 0.000 0.455 139 Q N 0.354 120.179 119.800 0.042 0.000 1.990 139 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 139 Q C 2.385 178.403 176.000 0.030 0.000 0.980 139 Q CA 1.814 57.638 55.803 0.035 0.000 0.832 139 Q CB -0.334 28.422 28.738 0.030 0.000 0.897 139 Q HN 0.532 nan 8.270 nan 0.000 0.427 140 R N -0.766 119.750 120.500 0.026 0.000 2.112 140 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 140 R C 2.272 178.585 176.300 0.022 0.000 1.137 140 R CA 1.846 57.957 56.100 0.019 0.000 0.944 140 R CB -0.943 29.364 30.300 0.011 0.000 0.857 140 R HN 0.186 nan 8.270 nan 0.000 0.435 141 V N 1.052 120.983 119.914 0.028 0.000 2.287 141 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 141 V C 2.435 178.551 176.094 0.038 0.000 1.053 141 V CA 1.695 64.016 62.300 0.035 0.000 1.027 141 V CB -0.396 31.457 31.823 0.049 0.000 0.646 141 V HN 0.310 nan 8.190 nan 0.000 0.447 142 M N -0.640 118.987 119.600 0.044 0.000 2.279 142 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 142 M C 2.125 178.442 176.300 0.029 0.000 1.062 142 M CA 1.465 56.791 55.300 0.044 0.000 1.099 142 M CB -1.191 31.439 32.600 0.050 0.000 1.394 142 M HN 0.404 nan 8.290 nan 0.000 0.426 143 E N 0.421 120.636 120.200 0.025 0.000 2.051 143 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 143 E C 1.213 177.821 176.600 0.013 0.000 0.991 143 E CA 1.250 57.660 56.400 0.018 0.000 0.799 143 E CB -0.028 29.682 29.700 0.016 0.000 0.748 143 E HN 0.304 nan 8.360 nan 0.000 0.449 144 S N -0.331 115.377 115.700 0.013 0.000 2.981 144 S HA 0.154 4.624 4.470 -0.000 0.000 0.235 144 S C 1.016 175.618 174.600 0.002 0.000 0.983 144 S CA 0.597 58.801 58.200 0.007 0.000 1.051 144 S CB -0.551 62.654 63.200 0.008 0.000 0.814 144 S HN 0.553 nan 8.310 nan 0.000 0.518 145 G N 0.885 109.686 108.800 0.003 0.000 2.155 145 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 145 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 145 G C 0.216 175.105 174.900 -0.019 0.000 0.983 145 G CA -0.026 45.069 45.100 -0.007 0.000 0.676 145 G HN 0.925 nan 8.290 nan 0.000 0.528 146 A N -0.395 122.421 122.820 -0.008 0.000 2.425 146 A HA 0.624 4.944 4.320 -0.000 0.000 0.242 146 A C 1.274 178.844 177.584 -0.023 0.000 1.077 146 A CA 0.873 52.898 52.037 -0.020 0.000 0.781 146 A CB 0.326 19.343 19.000 0.028 0.000 1.020 146 A HN 0.337 nan 8.150 nan 0.000 0.494 147 K N 0.325 120.660 120.400 -0.107 0.000 2.487 147 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 147 K C 0.666 177.405 176.600 0.230 0.000 1.027 147 K CA 0.788 57.037 56.287 -0.063 0.000 1.054 147 K CB 0.096 32.345 32.500 -0.418 0.000 0.824 147 K HN 0.934 nan 8.250 nan 0.000 0.510 148 G N -0.370 108.586 108.800 0.260 0.000 2.355 148 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 148 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 148 G C -1.975 173.077 174.900 0.253 0.000 1.507 148 G CA -0.307 44.975 45.100 0.303 0.000 0.823 148 G HN 0.118 nan 8.290 nan 0.000 0.569 149 A N 0.066 123.000 122.820 0.191 0.000 2.567 149 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 149 A C -1.200 176.476 177.584 0.153 0.000 1.048 149 A CA -0.192 51.952 52.037 0.179 0.000 0.661 149 A CB 2.084 21.171 19.000 0.145 0.000 1.288 149 A HN 1.369 nan 8.150 nan 0.000 0.424 150 K N 0.825 121.329 120.400 0.172 0.000 2.569 150 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 150 K C -2.112 174.616 176.600 0.214 0.000 0.932 150 K CA -0.435 55.947 56.287 0.158 0.000 0.833 150 K CB 2.169 34.674 32.500 0.009 0.000 1.340 150 K HN 0.770 nan 8.250 nan 0.000 0.429 151 V N 4.600 124.641 119.914 0.211 0.000 2.823 151 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 151 V C -0.459 175.776 176.094 0.235 0.000 1.072 151 V CA -0.842 61.578 62.300 0.200 0.000 0.937 151 V CB 1.951 33.852 31.823 0.130 0.000 1.013 151 V HN 0.677 nan 8.190 nan 0.000 0.430 152 I N 2.901 123.600 120.570 0.215 0.000 2.569 152 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 152 I C -1.164 175.058 176.117 0.175 0.000 1.088 152 I CA -0.819 60.620 61.300 0.231 0.000 1.047 152 I CB 2.370 40.491 38.000 0.201 0.000 1.237 152 I HN 0.267 nan 8.210 nan 0.000 0.421 153 V N 4.085 124.103 119.914 0.174 0.000 2.604 153 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 153 V C -0.498 175.685 176.094 0.147 0.000 1.043 153 V CA -0.410 61.970 62.300 0.133 0.000 0.888 153 V CB 2.168 34.054 31.823 0.105 0.000 0.995 153 V HN 0.825 nan 8.190 nan 0.000 0.429 154 S N 2.169 117.953 115.700 0.140 0.000 2.575 154 S HA 0.964 5.434 4.470 -0.000 0.000 0.278 154 S C -0.000 174.676 174.600 0.127 0.000 1.139 154 S CA -0.146 58.134 58.200 0.133 0.000 0.954 154 S CB 1.826 65.107 63.200 0.135 0.000 1.054 154 S HN 1.591 nan 8.310 nan 0.000 0.483 155 G N 1.619 110.489 108.800 0.116 0.000 2.350 155 G HA2 0.120 4.080 3.960 -0.000 0.000 0.282 155 G HA3 0.120 4.080 3.960 -0.000 0.000 0.282 155 G C -1.491 173.482 174.900 0.121 0.000 1.314 155 G CA -1.200 43.976 45.100 0.126 0.000 0.915 155 G HN 0.541 nan 8.290 nan 0.000 0.499 156 R N 0.501 121.097 120.500 0.160 0.000 4.432 156 R HA 0.093 4.433 4.340 -0.000 0.000 0.165 156 R C 0.794 177.114 176.300 0.032 0.000 1.929 156 R CA 0.065 56.215 56.100 0.083 0.000 1.469 156 R CB -1.023 29.337 30.300 0.101 0.000 1.368 156 R HN 0.405 nan 8.270 nan 0.000 0.811 157 I N 0.819 121.419 120.570 0.051 0.000 2.919 157 I HA -0.197 3.973 4.170 -0.000 0.000 0.303 157 I C 1.488 177.583 176.117 -0.037 0.000 1.221 157 I CA 1.178 62.506 61.300 0.046 0.000 1.444 157 I CB 0.254 38.282 38.000 0.046 0.000 1.331 157 I HN 0.712 nan 8.210 nan 0.000 0.572 158 G N 4.642 113.440 108.800 -0.003 0.000 2.233 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.270 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.270 158 G C 1.030 175.791 174.900 -0.231 0.000 1.011 158 G CA 0.615 45.684 45.100 -0.052 0.000 0.762 158 G HN 1.684 nan 8.290 nan 0.000 0.511 159 G N -1.531 106.922 108.800 -0.580 0.000 2.189 159 G HA2 0.103 4.063 3.960 -0.000 0.000 0.267 159 G HA3 0.103 4.063 3.960 -0.000 0.000 0.267 159 G C 1.181 175.663 174.900 -0.697 0.000 0.975 159 G CA 1.205 45.476 45.100 -1.382 0.000 0.644 159 G HN 2.371 nan 8.290 nan 0.000 0.537 160 A N -0.326 122.276 122.820 -0.364 0.000 2.599 160 A HA 0.390 4.710 4.320 -0.000 0.000 0.240 160 A C 1.248 178.733 177.584 -0.165 0.000 1.109 160 A CA 1.625 53.547 52.037 -0.191 0.000 0.798 160 A CB 0.111 19.047 19.000 -0.105 0.000 1.050 160 A HN 0.692 nan 8.150 nan 0.000 0.518 161 E N -1.295 118.851 120.200 -0.089 0.000 2.364 161 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 161 E C 0.307 176.894 176.600 -0.022 0.000 0.990 161 E CA 0.260 56.630 56.400 -0.050 0.000 0.886 161 E CB 0.209 29.889 29.700 -0.034 0.000 0.866 161 E HN 0.615 nan 8.360 nan 0.000 0.493 162 Q N 1.019 120.806 119.800 -0.022 0.000 2.431 162 Q HA 0.396 4.736 4.340 -0.000 0.000 0.249 162 Q C -1.034 174.969 176.000 0.005 0.000 1.025 162 Q CA -0.356 55.445 55.803 -0.004 0.000 0.835 162 Q CB 1.216 29.952 28.738 -0.004 0.000 1.207 162 Q HN 0.204 nan 8.270 nan 0.000 0.490 163 A N 4.611 127.444 122.820 0.022 0.000 2.586 163 A HA 0.411 4.731 4.320 -0.000 0.000 0.231 163 A C -0.198 177.410 177.584 0.040 0.000 1.055 163 A CA 0.380 52.440 52.037 0.040 0.000 0.756 163 A CB 0.135 19.166 19.000 0.053 0.000 0.988 163 A HN 0.903 nan 8.150 nan 0.000 0.509 164 R N -0.298 120.234 120.500 0.053 0.000 2.747 164 R HA 0.749 5.088 4.340 -0.000 0.000 0.272 164 R C -1.618 174.733 176.300 0.085 0.000 1.032 164 R CA -0.847 55.288 56.100 0.059 0.000 0.896 164 R CB 1.158 31.483 30.300 0.043 0.000 1.253 164 R HN 0.436 nan 8.270 nan 0.000 0.461 165 T N 1.169 115.786 114.554 0.104 0.000 2.890 165 T HA 0.329 4.679 4.350 -0.000 0.000 0.295 165 T C -1.075 173.742 174.700 0.195 0.000 0.993 165 T CA -0.699 61.492 62.100 0.152 0.000 0.979 165 T CB 1.492 70.457 68.868 0.162 0.000 0.967 165 T HN 0.400 nan 8.240 nan 0.000 0.441 166 E N 2.904 123.216 120.200 0.188 0.000 2.263 166 E HA 0.622 4.972 4.350 -0.000 0.000 0.264 166 E C -0.863 175.900 176.600 0.271 0.000 0.923 166 E CA -0.988 55.495 56.400 0.140 0.000 0.802 166 E CB 2.466 32.195 29.700 0.049 0.000 1.228 166 E HN 0.666 nan 8.360 nan 0.000 0.417 167 W N -0.570 120.743 121.300 0.022 0.000 3.298 167 W HA 0.672 5.332 4.660 -0.000 0.000 0.302 167 W C -2.092 174.434 176.519 0.012 0.000 1.255 167 W CA -0.924 56.432 57.345 0.020 0.000 1.196 167 W CB 0.427 29.894 29.460 0.012 0.000 1.364 167 W HN 0.587 nan 8.180 nan 0.000 0.566 168 A N 1.497 124.456 122.820 0.231 0.000 2.423 168 A HA 1.040 5.360 4.320 -0.000 0.000 0.304 168 A C -1.229 176.526 177.584 0.285 0.000 1.104 168 A CA -0.314 51.775 52.037 0.087 0.000 0.757 168 A CB 1.615 20.636 19.000 0.035 0.000 1.313 168 A HN 1.832 nan 8.150 nan 0.000 0.423 169 A N 0.592 123.539 122.820 0.212 0.000 2.589 169 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 169 A C -1.078 176.588 177.584 0.137 0.000 1.062 169 A CA -0.389 51.782 52.037 0.222 0.000 0.686 169 A CB 1.430 20.634 19.000 0.339 0.000 1.282 169 A HN 0.843 nan 8.150 nan 0.000 0.404 170 Q N -0.161 119.711 119.800 0.119 0.000 2.511 170 Q HA 0.590 4.930 4.340 -0.000 0.000 0.289 170 Q C 0.486 176.551 176.000 0.107 0.000 1.021 170 Q CA -0.149 55.711 55.803 0.096 0.000 0.785 170 Q CB 2.413 31.199 28.738 0.079 0.000 1.472 170 Q HN 2.396 nan 8.270 nan 0.000 0.411 171 G N 1.338 110.197 108.800 0.098 0.000 2.566 171 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 171 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 171 G C -0.534 174.438 174.900 0.121 0.000 1.225 171 G CA 0.038 45.212 45.100 0.122 0.000 0.966 171 G HN 0.546 nan 8.290 nan 0.000 0.560 172 R N -1.350 119.257 120.500 0.177 0.000 2.828 172 R HA 0.679 5.019 4.340 -0.000 0.000 0.264 172 R C -0.848 175.420 176.300 -0.053 0.000 1.022 172 R CA -0.510 55.621 56.100 0.051 0.000 1.021 172 R CB 2.187 32.502 30.300 0.026 0.000 1.163 172 R HN 0.642 nan 8.270 nan 0.000 0.494 173 V N 1.991 121.766 119.914 -0.231 0.000 3.829 173 V HA 0.090 4.210 4.120 -0.000 0.000 0.409 173 V C -2.290 173.636 176.094 -0.279 0.000 1.319 173 V CA -0.893 61.249 62.300 -0.262 0.000 1.906 173 V CB 1.253 33.009 31.823 -0.111 0.000 0.812 173 V HN 0.763 nan 8.190 nan 0.000 0.520 174 P HA 0.067 nan 4.420 nan 0.000 0.244 174 P C 1.215 178.454 177.300 -0.101 0.000 1.723 174 P CA -0.036 62.929 63.100 -0.225 0.000 1.110 174 P CB 0.713 32.257 31.700 -0.260 0.000 1.972 175 L N 1.319 122.517 121.223 -0.042 0.000 2.197 175 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 175 L C 1.488 178.386 176.870 0.047 0.000 1.095 175 L CA 2.064 56.916 54.840 0.020 0.000 0.764 175 L CB -1.180 40.872 42.059 -0.012 0.000 0.897 175 L HN 0.342 nan 8.230 nan 0.000 0.436 176 H N -1.462 117.584 119.070 -0.040 0.000 2.544 176 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 176 H C 0.374 175.775 175.328 0.120 0.000 0.970 176 H CA 0.150 56.205 56.048 0.011 0.000 1.219 176 H CB 0.098 29.841 29.762 -0.032 0.000 1.421 176 H HN 0.132 nan 8.280 nan 0.000 0.555 177 T N 2.431 117.086 114.554 0.167 0.000 2.761 177 T HA 0.034 4.384 4.350 -0.000 0.000 0.296 177 T C 1.303 176.075 174.700 0.119 0.000 0.934 177 T CA -0.357 61.815 62.100 0.120 0.000 1.091 177 T CB 1.011 69.908 68.868 0.048 0.000 0.896 177 T HN 0.095 nan 8.240 nan 0.000 0.515 178 L N 3.442 124.708 121.223 0.072 0.000 2.027 178 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 178 L C 2.501 179.364 176.870 -0.012 0.000 1.074 178 L CA 1.773 56.581 54.840 -0.052 0.000 0.745 178 L CB -0.890 41.069 42.059 -0.167 0.000 0.898 178 L HN 0.717 nan 8.230 nan 0.000 0.433 179 R N 0.623 121.136 120.500 0.022 0.000 2.362 179 R HA 0.158 4.498 4.340 -0.000 0.000 0.204 179 R C 0.283 176.647 176.300 0.107 0.000 1.088 179 R CA 0.474 56.602 56.100 0.047 0.000 1.121 179 R CB -0.415 29.914 30.300 0.048 0.000 0.954 179 R HN 0.178 nan 8.270 nan 0.000 0.478 180 A N 1.681 124.581 122.820 0.134 0.000 2.277 180 A HA 0.231 4.551 4.320 -0.000 0.000 0.318 180 A C -1.023 176.720 177.584 0.265 0.000 1.339 180 A CA -0.882 51.318 52.037 0.271 0.000 0.875 180 A CB 0.523 19.620 19.000 0.162 0.000 1.158 180 A HN 0.415 nan 8.150 nan 0.000 0.514 181 N N 2.524 121.380 118.700 0.259 0.000 2.431 181 N HA 0.297 5.037 4.740 -0.000 0.000 0.265 181 N C -0.861 174.811 175.510 0.270 0.000 1.184 181 N CA 0.408 53.564 53.050 0.178 0.000 0.943 181 N CB -0.086 38.455 38.487 0.089 0.000 1.080 181 N HN 0.507 nan 8.380 nan 0.000 0.477 182 I N 2.036 122.739 120.570 0.220 0.000 2.517 182 I HA 0.139 4.309 4.170 -0.000 0.000 0.280 182 I C -0.452 175.770 176.117 0.176 0.000 1.061 182 I CA -0.990 60.463 61.300 0.255 0.000 1.091 182 I CB 1.303 39.468 38.000 0.275 0.000 1.205 182 I HN 0.420 nan 8.210 nan 0.000 0.459 183 D N 5.132 125.616 120.400 0.140 0.000 2.455 183 D HA 0.033 4.673 4.640 -0.000 0.000 0.241 183 D C -1.189 175.169 176.300 0.097 0.000 1.138 183 D CA 0.816 54.873 54.000 0.095 0.000 0.877 183 D CB 0.662 41.494 40.800 0.053 0.000 1.187 183 D HN 0.369 nan 8.370 nan 0.000 0.451 184 Y N 1.824 122.078 120.300 -0.077 0.000 2.499 184 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 184 Y C -0.396 175.427 175.900 -0.128 0.000 0.987 184 Y CA -0.515 57.452 58.100 -0.222 0.000 1.044 184 Y CB 2.014 40.267 38.460 -0.346 0.000 1.245 184 Y HN 0.411 nan 8.280 nan 0.000 0.461 185 G N 4.159 112.371 108.800 -0.980 0.000 2.742 185 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 185 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 185 G C -2.662 171.832 174.900 -0.676 0.000 1.436 185 G CA -0.721 44.025 45.100 -0.590 0.000 0.928 185 G HN 0.647 nan 8.290 nan 0.000 0.520 186 F N 1.375 121.057 119.950 -0.447 0.000 2.577 186 F HA 0.864 5.391 4.527 -0.000 0.000 0.318 186 F C -0.298 175.421 175.800 -0.135 0.000 1.065 186 F CA -0.747 57.089 58.000 -0.273 0.000 0.929 186 F CB 2.412 41.341 39.000 -0.118 0.000 1.237 186 F HN 0.859 nan 8.300 nan 0.000 0.468 187 A N 5.344 127.439 122.820 -1.207 0.000 2.488 187 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 187 A C -2.418 174.530 177.584 -1.059 0.000 1.044 187 A CA -0.652 50.909 52.037 -0.792 0.000 0.693 187 A CB 1.588 20.343 19.000 -0.408 0.000 1.272 187 A HN 0.780 nan 8.150 nan 0.000 0.402 188 L N 3.114 124.010 121.223 -0.545 0.000 2.264 188 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 188 L C 0.337 177.110 176.870 -0.163 0.000 1.039 188 L CA -0.083 54.596 54.840 -0.269 0.000 0.829 188 L CB 0.452 42.531 42.059 0.032 0.000 1.211 188 L HN 0.899 nan 8.230 nan 0.000 0.427 189 A N 7.110 129.844 122.820 -0.142 0.000 2.310 189 A HA 0.499 4.819 4.320 -0.000 0.000 0.300 189 A C 0.206 177.746 177.584 -0.073 0.000 1.269 189 A CA -0.487 51.495 52.037 -0.092 0.000 0.909 189 A CB 0.070 19.026 19.000 -0.072 0.000 1.144 189 A HN 0.791 nan 8.150 nan 0.000 0.540 190 R N 1.731 122.186 120.500 -0.076 0.000 2.349 190 R HA 0.596 4.936 4.340 -0.000 0.000 0.299 190 R C 0.415 176.633 176.300 -0.137 0.000 1.027 190 R CA 0.060 56.107 56.100 -0.089 0.000 0.958 190 R CB 1.278 31.540 30.300 -0.064 0.000 1.047 190 R HN 0.813 nan 8.270 nan 0.000 0.468 191 T N -2.656 111.760 114.554 -0.230 0.000 2.669 191 T HA 0.201 4.551 4.350 -0.000 0.000 0.283 191 T C 0.961 175.459 174.700 -0.338 0.000 1.019 191 T CA -0.701 61.187 62.100 -0.352 0.000 1.039 191 T CB 1.377 69.808 68.868 -0.730 0.000 1.374 191 T HN 0.434 nan 8.240 nan 0.000 0.523 192 T N 0.143 114.487 114.554 -0.350 0.000 2.985 192 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 192 T C 1.299 175.950 174.700 -0.081 0.000 1.076 192 T CA 1.387 63.402 62.100 -0.141 0.000 1.135 192 T CB -0.609 68.258 68.868 -0.002 0.000 0.890 192 T HN 0.789 nan 8.240 nan 0.000 0.480 193 Y N 0.511 120.824 120.300 0.021 0.000 2.467 193 Y HA 0.668 5.218 4.550 -0.000 0.000 0.250 193 Y C 0.930 176.843 175.900 0.023 0.000 1.155 193 Y CA -0.720 57.393 58.100 0.021 0.000 1.249 193 Y CB 0.046 38.519 38.460 0.021 0.000 1.146 193 Y HN 0.276 nan 8.280 nan 0.000 0.524 194 G N -0.109 108.577 108.800 -0.190 0.000 2.332 194 G HA2 0.261 4.221 3.960 -0.000 0.000 0.265 194 G HA3 0.261 4.221 3.960 -0.000 0.000 0.265 194 G C -1.827 173.005 174.900 -0.114 0.000 1.329 194 G CA -0.427 44.643 45.100 -0.051 0.000 0.949 194 G HN 0.101 nan 8.290 nan 0.000 0.476 195 V N 0.870 120.781 119.914 -0.004 0.000 2.975 195 V HA 0.858 4.978 4.120 -0.000 0.000 0.318 195 V C -0.119 176.012 176.094 0.062 0.000 1.077 195 V CA -0.753 61.552 62.300 0.008 0.000 1.000 195 V CB 1.687 33.535 31.823 0.042 0.000 1.066 195 V HN 0.706 nan 8.190 nan 0.000 0.452 196 L N 1.540 122.797 121.223 0.058 0.000 2.455 196 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 196 L C 0.056 176.975 176.870 0.082 0.000 0.968 196 L CA -0.087 54.806 54.840 0.088 0.000 0.827 196 L CB 1.977 44.082 42.059 0.078 0.000 1.317 196 L HN 0.831 nan 8.230 nan 0.000 0.407 197 G N 1.649 110.539 108.800 0.150 0.000 2.388 197 G HA2 0.621 4.581 3.960 -0.000 0.000 0.330 197 G HA3 0.621 4.581 3.960 -0.000 0.000 0.330 197 G C -1.082 173.865 174.900 0.078 0.000 1.142 197 G CA -0.321 44.926 45.100 0.245 0.000 0.908 197 G HN 0.246 nan 8.290 nan 0.000 0.473 198 V N 2.274 122.029 119.914 -0.265 0.000 2.483 198 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 198 V C -0.180 175.832 176.094 -0.137 0.000 1.027 198 V CA -0.933 61.270 62.300 -0.162 0.000 0.855 198 V CB 1.508 33.195 31.823 -0.226 0.000 0.995 198 V HN 0.708 nan 8.190 nan 0.000 0.424 199 K N 2.904 123.353 120.400 0.083 0.000 2.156 199 K HA 0.930 5.250 4.320 -0.000 0.000 0.250 199 K C -0.557 176.046 176.600 0.006 0.000 0.955 199 K CA -0.685 55.640 56.287 0.064 0.000 0.855 199 K CB 2.604 35.288 32.500 0.308 0.000 1.101 199 K HN 0.795 nan 8.250 nan 0.000 0.434 200 A N 2.063 124.756 122.820 -0.212 0.000 2.455 200 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 200 A C -1.926 175.596 177.584 -0.103 0.000 1.040 200 A CA -0.677 51.335 52.037 -0.042 0.000 0.697 200 A CB 0.779 19.715 19.000 -0.106 0.000 1.265 200 A HN 0.598 nan 8.150 nan 0.000 0.407 201 Y N 1.261 121.573 120.300 0.019 0.000 2.361 201 Y HA 0.637 5.187 4.550 -0.000 0.000 0.337 201 Y C -0.189 175.771 175.900 0.099 0.000 0.965 201 Y CA -0.893 57.263 58.100 0.092 0.000 1.091 201 Y CB 1.899 40.428 38.460 0.115 0.000 1.182 201 Y HN 0.535 nan 8.280 nan 0.000 0.450 202 I N 4.477 125.190 120.570 0.238 0.000 2.418 202 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 202 I C -1.217 175.063 176.117 0.272 0.000 1.008 202 I CA -0.807 60.616 61.300 0.205 0.000 1.104 202 I CB 1.510 39.579 38.000 0.115 0.000 1.264 202 I HN 0.411 nan 8.210 nan 0.000 0.438 203 F N 9.246 129.255 119.950 0.098 0.000 2.371 203 F HA 0.555 5.082 4.527 -0.000 0.000 0.363 203 F C -0.820 175.015 175.800 0.059 0.000 1.122 203 F CA -1.371 56.679 58.000 0.082 0.000 1.129 203 F CB 0.786 39.834 39.000 0.081 0.000 1.173 203 F HN 0.229 nan 8.300 nan 0.000 0.489 204 L N 4.984 126.064 121.223 -0.238 0.000 2.488 204 L HA 0.882 5.222 4.340 -0.000 0.000 0.250 204 L C -0.166 176.479 176.870 -0.375 0.000 1.280 204 L CA -0.779 53.860 54.840 -0.335 0.000 0.929 204 L CB 0.642 42.632 42.059 -0.114 0.000 1.200 204 L HN 0.876 nan 8.230 nan 0.000 0.495 205 G N -0.001 108.394 108.800 -0.675 0.000 2.617 205 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 205 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 205 G C -0.801 174.032 174.900 -0.112 0.000 1.214 205 G CA -0.615 44.285 45.100 -0.334 0.000 0.796 205 G HN 0.394 nan 8.290 nan 0.000 0.654 206 E N -0.681 119.519 120.200 0.000 0.000 3.371 206 E HA 0.607 4.957 4.350 -0.000 0.000 0.263 206 E C 2.200 178.842 176.600 0.069 0.000 0.652 206 E CA 0.010 56.478 56.400 0.114 0.000 1.779 206 E CB 0.274 30.050 29.700 0.128 0.000 1.956 206 E HN 0.668 nan 8.360 nan 0.000 0.401 207 V N 0.232 120.183 119.914 0.062 0.000 2.479 207 V HA -0.433 3.687 4.120 -0.000 0.000 0.217 207 V C 1.212 177.325 176.094 0.032 0.000 1.011 207 V CA 3.194 65.519 62.300 0.041 0.000 1.083 207 V CB -1.359 30.482 31.823 0.030 0.000 0.990 207 V HN 0.689 nan 8.190 nan 0.000 0.483 208 I N 0.000 120.584 120.570 0.024 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