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 1vq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N 0.187 120.680 120.500 -0.012 0.000 2.832 2 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 2 R C -0.081 176.208 176.300 -0.018 0.000 0.996 2 R CA -0.969 55.126 56.100 -0.010 0.000 0.977 2 R CB 1.557 31.858 30.300 0.001 0.000 1.168 2 R HN 0.402 nan 8.270 nan 0.000 0.482 3 R N 2.299 122.787 120.500 -0.019 0.000 2.623 3 R HA 0.098 4.438 4.340 -0.000 0.000 0.271 3 R C 0.692 176.978 176.300 -0.023 0.000 1.043 3 R CA 0.012 56.093 56.100 -0.031 0.000 1.083 3 R CB -0.145 30.136 30.300 -0.032 0.000 0.974 3 R HN 0.611 nan 8.270 nan 0.000 0.436 4 I N -1.142 119.404 120.570 -0.039 0.000 3.021 4 I HA 0.007 4.177 4.170 -0.000 0.000 0.303 4 I C 1.595 177.708 176.117 -0.007 0.000 1.044 4 I CA -0.602 60.691 61.300 -0.010 0.000 1.266 4 I CB 0.640 38.615 38.000 -0.041 0.000 1.447 4 I HN 0.603 nan 8.210 nan 0.000 0.593 5 Q N 2.335 122.155 119.800 0.033 0.000 2.152 5 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 5 Q C 1.910 177.870 176.000 -0.067 0.000 0.985 5 Q CA 2.363 58.185 55.803 0.031 0.000 0.863 5 Q CB -0.460 28.332 28.738 0.089 0.000 0.904 5 Q HN 1.053 nan 8.270 nan 0.000 0.422 6 G N -0.003 108.765 108.800 -0.054 0.000 2.462 6 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 6 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 6 G C 1.130 175.938 174.900 -0.154 0.000 1.121 6 G CA 0.747 45.788 45.100 -0.097 0.000 0.758 6 G HN 0.436 nan 8.290 nan 0.000 0.559 7 Q N -0.782 118.937 119.800 -0.135 0.000 2.302 7 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 7 Q C 2.774 178.663 176.000 -0.185 0.000 0.936 7 Q CA 0.231 55.953 55.803 -0.135 0.000 0.886 7 Q CB 0.091 28.775 28.738 -0.091 0.000 0.986 7 Q HN 0.189 nan 8.270 nan 0.000 0.487 8 R N 0.721 121.085 120.500 -0.226 0.000 2.092 8 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 8 R C 2.003 177.915 176.300 -0.646 0.000 1.119 8 R CA 1.118 57.056 56.100 -0.271 0.000 0.970 8 R CB -0.183 30.062 30.300 -0.091 0.000 0.864 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 R N -0.859 119.043 120.500 -0.997 0.000 2.115 9 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 9 R C 2.270 178.291 176.300 -0.465 0.000 1.133 9 R CA 1.765 57.207 56.100 -1.097 0.000 0.935 9 R CB -1.026 28.920 30.300 -0.590 0.000 0.853 9 R HN 0.422 nan 8.270 nan 0.000 0.433 10 G N 0.884 109.517 108.800 -0.277 0.000 2.517 10 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G C 1.269 176.110 174.900 -0.098 0.000 1.109 10 G CA 0.757 45.771 45.100 -0.143 0.000 0.746 10 G HN 0.341 nan 8.290 nan 0.000 0.576 11 R N 0.048 120.483 120.500 -0.109 0.000 2.285 11 R HA 0.113 4.453 4.340 -0.000 0.000 0.213 11 R C 1.836 178.140 176.300 0.007 0.000 1.068 11 R CA 0.392 56.469 56.100 -0.038 0.000 1.004 11 R CB -0.227 30.062 30.300 -0.020 0.000 0.873 11 R HN 0.364 nan 8.270 nan 0.000 0.467 12 G N 2.215 111.024 108.800 0.013 0.000 2.323 12 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 12 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 12 G C 0.277 175.250 174.900 0.122 0.000 1.040 12 G CA 0.640 45.786 45.100 0.077 0.000 0.942 12 G HN 0.467 nan 8.290 nan 0.000 0.506 13 T N -2.870 111.804 114.554 0.200 0.000 2.828 13 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 13 T C 1.618 176.405 174.700 0.144 0.000 1.019 13 T CA 0.643 62.844 62.100 0.168 0.000 1.031 13 T CB 1.675 70.661 68.868 0.196 0.000 1.001 13 T HN 0.693 nan 8.240 nan 0.000 0.531 14 S N 0.663 116.398 115.700 0.059 0.000 2.372 14 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 14 S C 2.089 176.665 174.600 -0.040 0.000 1.044 14 S CA 2.270 60.477 58.200 0.012 0.000 1.050 14 S CB -1.429 61.763 63.200 -0.013 0.000 0.901 14 S HN 0.862 nan 8.310 nan 0.000 0.447 15 T N 0.533 115.008 114.554 -0.132 0.000 2.822 15 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 15 T C 0.996 175.397 174.700 -0.499 0.000 1.064 15 T CA 1.645 63.520 62.100 -0.376 0.000 1.131 15 T CB -0.395 68.096 68.868 -0.627 0.000 0.858 15 T HN 0.562 nan 8.240 nan 0.000 0.483 16 F N -0.036 119.923 119.950 0.016 0.000 2.704 16 F HA 0.351 4.878 4.527 -0.000 0.000 0.304 16 F C 1.342 177.152 175.800 0.017 0.000 1.094 16 F CA -0.579 57.432 58.000 0.019 0.000 1.275 16 F CB 0.205 39.216 39.000 0.017 0.000 1.073 16 F HN -0.231 nan 8.300 nan 0.000 0.586 17 R N 0.896 121.478 120.500 0.136 0.000 2.615 17 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 17 R C 0.096 176.419 176.300 0.037 0.000 1.081 17 R CA -0.326 55.825 56.100 0.085 0.000 1.154 17 R CB 0.670 31.004 30.300 0.057 0.000 1.063 17 R HN 0.085 nan 8.270 nan 0.000 0.519 18 A N 2.779 125.607 122.820 0.013 0.000 2.316 18 A HA 0.311 4.631 4.320 -0.000 0.000 0.284 18 A C -1.944 175.510 177.584 -0.217 0.000 1.115 18 A CA -1.492 50.510 52.037 -0.058 0.000 0.812 18 A CB 0.238 19.250 19.000 0.021 0.000 1.064 18 A HN 0.547 nan 8.150 nan 0.000 0.489 19 P HA 0.068 nan 4.420 nan 0.000 0.232 19 P C 0.515 177.293 177.300 -0.869 0.000 1.738 19 P CA 0.148 62.968 63.100 -0.467 0.000 0.948 19 P CB -0.055 31.409 31.700 -0.393 0.000 1.943 20 S N 1.311 116.655 115.700 -0.594 0.000 2.380 20 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 20 S C 1.775 176.212 174.600 -0.272 0.000 1.043 20 S CA 1.513 59.438 58.200 -0.457 0.000 1.038 20 S CB -1.047 62.087 63.200 -0.110 0.000 0.872 20 S HN 0.639 nan 8.310 nan 0.000 0.456 21 H N 0.621 119.598 119.070 -0.155 0.000 2.560 21 H HA 0.124 4.680 4.556 -0.000 0.000 0.283 21 H C 1.552 176.850 175.328 -0.049 0.000 1.028 21 H CA 0.841 56.846 56.048 -0.071 0.000 1.221 21 H CB -0.262 29.467 29.762 -0.056 0.000 1.363 21 H HN 0.361 nan 8.280 nan 0.000 0.594 22 R N -0.409 119.744 120.500 -0.579 0.000 2.335 22 R HA 0.166 4.506 4.340 -0.000 0.000 0.210 22 R C -0.005 176.291 176.300 -0.007 0.000 0.892 22 R CA -0.271 55.643 56.100 -0.310 0.000 1.048 22 R CB 0.505 30.567 30.300 -0.396 0.000 1.067 22 R HN 0.283 nan 8.270 nan 0.000 0.524 23 Y N 1.287 121.513 120.300 -0.122 0.000 2.397 23 Y HA -0.046 4.504 4.550 -0.000 0.000 0.335 23 Y C 1.562 177.433 175.900 -0.048 0.000 1.213 23 Y CA -0.303 57.752 58.100 -0.074 0.000 1.391 23 Y CB 1.022 39.445 38.460 -0.062 0.000 1.293 23 Y HN -0.113 nan 8.280 nan 0.000 0.557 24 K N 2.001 122.460 120.400 0.099 0.000 1.997 24 K HA 0.221 4.541 4.320 -0.000 0.000 0.212 24 K C -0.057 176.558 176.600 0.026 0.000 1.033 24 K CA 0.823 57.133 56.287 0.039 0.000 0.950 24 K CB 0.011 32.510 32.500 -0.001 0.000 0.751 24 K HN 0.662 nan 8.250 nan 0.000 0.444 25 A N 0.835 123.649 122.820 -0.010 0.000 2.593 25 A HA 0.212 4.532 4.320 -0.000 0.000 0.290 25 A C -1.788 175.774 177.584 -0.036 0.000 1.126 25 A CA -0.718 51.313 52.037 -0.010 0.000 0.695 25 A CB 1.379 20.376 19.000 -0.005 0.000 1.290 25 A HN 0.324 nan 8.150 nan 0.000 0.414 26 D N 1.737 122.120 120.400 -0.028 0.000 2.411 26 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 26 D C -0.261 176.004 176.300 -0.058 0.000 1.156 26 D CA -0.183 53.789 54.000 -0.046 0.000 0.874 26 D CB 0.292 41.072 40.800 -0.032 0.000 1.034 26 D HN 0.439 nan 8.370 nan 0.000 0.502 27 L N 3.486 124.661 121.223 -0.079 0.000 2.858 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.243 27 L C 0.850 177.640 176.870 -0.133 0.000 1.416 27 L CA 0.137 54.928 54.840 -0.082 0.000 1.182 27 L CB -0.718 41.290 42.059 -0.085 0.000 1.564 27 L HN 0.212 nan 8.230 nan 0.000 0.436 28 E N -0.276 119.851 120.200 -0.122 0.000 2.313 28 E HA 0.184 4.534 4.350 -0.000 0.000 0.272 28 E C -0.075 176.452 176.600 -0.121 0.000 1.038 28 E CA -0.786 55.508 56.400 -0.177 0.000 0.863 28 E CB 0.862 30.495 29.700 -0.112 0.000 1.060 28 E HN 0.244 nan 8.360 nan 0.000 0.402 29 H N 2.046 121.101 119.070 -0.025 0.000 2.948 29 H HA 0.017 4.573 4.556 -0.000 0.000 0.351 29 H C 0.506 175.798 175.328 -0.060 0.000 1.079 29 H CA 0.581 56.614 56.048 -0.025 0.000 1.407 29 H CB 0.322 30.072 29.762 -0.021 0.000 1.373 29 H HN 0.280 nan 8.280 nan 0.000 0.605 30 R N 1.544 122.068 120.500 0.039 0.000 2.738 30 R HA 0.083 4.423 4.340 -0.000 0.000 0.268 30 R C 0.108 176.364 176.300 -0.074 0.000 1.062 30 R CA -0.075 55.956 56.100 -0.115 0.000 1.158 30 R CB 0.556 30.643 30.300 -0.355 0.000 1.046 30 R HN 0.497 nan 8.270 nan 0.000 0.493 31 K N 1.534 121.877 120.400 -0.094 0.000 2.281 31 K HA 0.254 4.574 4.320 -0.000 0.000 0.272 31 K C -0.844 175.708 176.600 -0.081 0.000 1.048 31 K CA -0.406 55.843 56.287 -0.063 0.000 0.898 31 K CB 1.672 34.142 32.500 -0.049 0.000 1.128 31 K HN 0.186 nan 8.250 nan 0.000 0.460 32 V N 3.214 123.089 119.914 -0.066 0.000 2.539 32 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 32 V C 0.891 176.962 176.094 -0.038 0.000 1.045 32 V CA -0.474 61.790 62.300 -0.060 0.000 0.945 32 V CB 1.606 33.399 31.823 -0.051 0.000 0.993 32 V HN 0.708 nan 8.190 nan 0.000 0.464 33 E N 1.461 121.642 120.200 -0.033 0.000 2.031 33 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 33 E C 0.523 177.113 176.600 -0.017 0.000 0.994 33 E CA 1.276 57.663 56.400 -0.022 0.000 0.800 33 E CB 0.089 29.778 29.700 -0.018 0.000 0.752 33 E HN 0.791 nan 8.360 nan 0.000 0.447 34 D N -4.597 115.794 120.400 -0.015 0.000 3.148 34 D HA 0.189 4.829 4.640 -0.000 0.000 0.288 34 D C 0.357 176.654 176.300 -0.006 0.000 1.079 34 D CA 0.679 54.673 54.000 -0.010 0.000 0.719 34 D CB 0.178 40.973 40.800 -0.008 0.000 1.413 34 D HN 0.251 nan 8.370 nan 0.000 0.466 35 G N 1.801 110.599 108.800 -0.003 0.000 2.284 35 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.230 35 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.230 35 G C 0.601 175.504 174.900 0.005 0.000 1.021 35 G CA 1.098 46.199 45.100 0.002 0.000 0.619 35 G HN 1.458 nan 8.290 nan 0.000 0.510 36 D N -1.946 118.456 120.400 0.004 0.000 2.981 36 D HA -0.204 4.436 4.640 -0.000 0.000 0.203 36 D C 1.357 177.672 176.300 0.024 0.000 1.049 36 D CA 2.204 56.211 54.000 0.012 0.000 1.003 36 D CB -1.715 39.092 40.800 0.012 0.000 1.085 36 D HN 1.766 nan 8.370 nan 0.000 0.432 37 V N -1.105 118.821 119.914 0.020 0.000 3.431 37 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 37 V C 0.684 176.806 176.094 0.046 0.000 1.179 37 V CA 0.039 62.355 62.300 0.028 0.000 1.284 37 V CB -0.787 31.048 31.823 0.019 0.000 1.036 37 V HN 0.290 nan 8.190 nan 0.000 0.425 38 I N 1.925 122.533 120.570 0.064 0.000 2.410 38 I HA 0.837 5.007 4.170 -0.000 0.000 0.286 38 I C 0.179 176.422 176.117 0.209 0.000 1.009 38 I CA -0.514 60.860 61.300 0.124 0.000 1.111 38 I CB 1.062 39.097 38.000 0.058 0.000 1.262 38 I HN 0.408 nan 8.210 nan 0.000 0.443 39 A N 4.459 127.420 122.820 0.236 0.000 2.475 39 A HA 0.981 5.301 4.320 -0.000 0.000 0.301 39 A C -0.328 177.284 177.584 0.047 0.000 1.059 39 A CA -0.454 51.670 52.037 0.145 0.000 0.710 39 A CB 2.098 21.130 19.000 0.055 0.000 1.288 39 A HN 0.781 nan 8.150 nan 0.000 0.408 40 G N -0.581 108.062 108.800 -0.263 0.000 2.725 40 G HA2 0.650 4.610 3.960 -0.000 0.000 0.288 40 G HA3 0.650 4.610 3.960 -0.000 0.000 0.288 40 G C -1.126 173.564 174.900 -0.350 0.000 1.399 40 G CA -0.457 44.315 45.100 -0.546 0.000 0.859 40 G HN 0.784 nan 8.290 nan 0.000 0.479 41 T N 0.518 114.899 114.554 -0.288 0.000 2.812 41 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 41 T C 0.055 174.657 174.700 -0.164 0.000 0.990 41 T CA -0.328 61.666 62.100 -0.175 0.000 0.960 41 T CB 1.721 70.525 68.868 -0.106 0.000 0.948 41 T HN 0.420 nan 8.240 nan 0.000 0.438 42 V N 4.533 124.371 119.914 -0.127 0.000 2.420 42 V HA -0.009 4.111 4.120 -0.000 0.000 0.274 42 V C 1.312 177.366 176.094 -0.067 0.000 1.003 42 V CA 0.406 62.650 62.300 -0.093 0.000 1.092 42 V CB 0.183 31.968 31.823 -0.064 0.000 1.002 42 V HN 0.854 nan 8.190 nan 0.000 0.473 43 V N 3.350 123.228 119.914 -0.060 0.000 3.354 43 V HA 0.180 4.300 4.120 -0.000 0.000 0.258 43 V C 0.401 176.480 176.094 -0.025 0.000 1.159 43 V CA 1.051 63.327 62.300 -0.040 0.000 1.125 43 V CB -0.016 31.785 31.823 -0.035 0.000 0.774 43 V HN 1.052 nan 8.190 nan 0.000 0.464 44 D N -1.632 118.755 120.400 -0.022 0.000 2.766 44 D HA 0.258 4.898 4.640 -0.000 0.000 0.244 44 D C -1.791 174.504 176.300 -0.008 0.000 1.198 44 D CA -0.464 53.529 54.000 -0.012 0.000 0.739 44 D CB 1.252 42.049 40.800 -0.005 0.000 1.379 44 D HN -0.179 nan 8.370 nan 0.000 0.437 45 I N 2.337 122.906 120.570 -0.002 0.000 2.378 45 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 45 I C 0.231 176.357 176.117 0.014 0.000 0.992 45 I CA -0.394 60.907 61.300 0.003 0.000 1.154 45 I CB 1.134 39.136 38.000 0.003 0.000 1.315 45 I HN 0.388 nan 8.210 nan 0.000 0.448 46 E N 3.325 123.536 120.200 0.018 0.000 2.320 46 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 46 E C -1.158 175.475 176.600 0.056 0.000 0.923 46 E CA -0.933 55.489 56.400 0.038 0.000 0.796 46 E CB 2.359 32.075 29.700 0.026 0.000 1.262 46 E HN 0.491 nan 8.360 nan 0.000 0.428 47 H N 0.635 119.697 119.070 -0.014 0.000 2.548 47 H HA 0.153 4.709 4.556 -0.000 0.000 0.331 47 H C -1.161 174.153 175.328 -0.024 0.000 1.093 47 H CA -0.231 55.806 56.048 -0.019 0.000 1.367 47 H CB 0.945 30.699 29.762 -0.014 0.000 1.455 47 H HN 0.250 nan 8.280 nan 0.000 0.519 48 D N 5.435 125.459 120.400 -0.628 0.000 2.427 48 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 48 D C -1.898 174.039 176.300 -0.605 0.000 1.076 48 D CA -2.618 51.108 54.000 -0.457 0.000 0.849 48 D CB 1.652 42.272 40.800 -0.300 0.000 1.052 48 D HN 0.393 nan 8.370 nan 0.000 0.515 49 P HA -0.123 nan 4.420 nan 0.000 0.216 49 P C 0.852 178.052 177.300 -0.167 0.000 1.150 49 P CA 1.236 64.283 63.100 -0.088 0.000 0.843 49 P CB 0.291 32.067 31.700 0.127 0.000 0.787 50 A N -0.912 121.610 122.820 -0.497 0.000 2.119 50 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 50 A C 1.871 179.242 177.584 -0.355 0.000 1.152 50 A CA 0.967 52.557 52.037 -0.746 0.000 0.708 50 A CB -0.493 17.684 19.000 -1.371 0.000 0.805 50 A HN 0.136 nan 8.150 nan 0.000 0.460 51 R N -1.821 118.512 120.500 -0.277 0.000 2.541 51 R HA 0.237 4.577 4.340 -0.000 0.000 0.332 51 R C 0.192 176.416 176.300 -0.126 0.000 0.951 51 R CA 0.511 56.506 56.100 -0.175 0.000 1.136 51 R CB 0.421 30.621 30.300 -0.166 0.000 1.449 51 R HN 0.232 nan 8.270 nan 0.000 0.531 52 S N 0.303 115.913 115.700 -0.150 0.000 3.533 52 S HA -0.213 4.257 4.470 -0.000 0.000 0.347 52 S C -0.189 174.384 174.600 -0.046 0.000 1.101 52 S CA 0.860 59.036 58.200 -0.040 0.000 1.009 52 S CB -0.996 62.224 63.200 0.034 0.000 0.916 52 S HN 0.631 nan 8.310 nan 0.000 0.496 53 A N 0.644 123.380 122.820 -0.140 0.000 2.527 53 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 53 A C -2.908 174.614 177.584 -0.105 0.000 1.117 53 A CA -1.698 50.293 52.037 -0.077 0.000 0.723 53 A CB 1.481 20.440 19.000 -0.068 0.000 1.313 53 A HN 0.137 nan 8.150 nan 0.000 0.411 54 P HA 0.540 nan 4.420 nan 0.000 0.279 54 P C -0.876 176.398 177.300 -0.043 0.000 1.252 54 P CA -0.214 62.871 63.100 -0.026 0.000 0.811 54 P CB 1.573 33.279 31.700 0.009 0.000 1.035 55 V N 0.823 120.715 119.914 -0.036 0.000 2.962 55 V HA 0.670 4.790 4.120 -0.000 0.000 0.313 55 V C -0.317 175.769 176.094 -0.013 0.000 1.099 55 V CA -0.901 61.380 62.300 -0.032 0.000 0.971 55 V CB 2.167 33.959 31.823 -0.052 0.000 1.028 55 V HN 0.787 nan 8.190 nan 0.000 0.430 56 A N 2.475 125.291 122.820 -0.007 0.000 2.318 56 A HA 0.901 5.221 4.320 -0.000 0.000 0.324 56 A C -0.088 177.494 177.584 -0.003 0.000 1.170 56 A CA -0.244 51.789 52.037 -0.007 0.000 0.810 56 A CB 1.323 20.316 19.000 -0.011 0.000 1.198 56 A HN 1.397 nan 8.150 nan 0.000 0.484 57 A N 2.297 125.112 122.820 -0.007 0.000 2.309 57 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 57 A C -0.281 177.284 177.584 -0.032 0.000 1.206 57 A CA -0.247 51.788 52.037 -0.003 0.000 0.850 57 A CB 0.047 19.047 19.000 0.001 0.000 1.118 57 A HN 0.986 nan 8.150 nan 0.000 0.523 58 V N 2.968 122.859 119.914 -0.038 0.000 2.581 58 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 58 V C 0.068 176.070 176.094 -0.153 0.000 1.041 58 V CA -0.609 61.592 62.300 -0.166 0.000 0.907 58 V CB 1.798 33.425 31.823 -0.327 0.000 0.994 58 V HN 0.935 nan 8.190 nan 0.000 0.442 59 E N 3.199 123.271 120.200 -0.213 0.000 2.092 59 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 59 E C -1.345 175.140 176.600 -0.192 0.000 0.919 59 E CA -0.310 56.028 56.400 -0.103 0.000 0.760 59 E CB 1.335 31.002 29.700 -0.054 0.000 1.106 59 E HN 0.489 nan 8.360 nan 0.000 0.408 60 F N 1.418 121.371 119.950 0.005 0.000 2.371 60 F HA 0.098 4.625 4.527 -0.000 0.000 0.329 60 F C 1.892 177.694 175.800 0.004 0.000 1.107 60 F CA -0.131 57.872 58.000 0.005 0.000 1.137 60 F CB 0.779 39.783 39.000 0.006 0.000 1.214 60 F HN 0.529 nan 8.300 nan 0.000 0.536 61 E N 0.865 121.181 120.200 0.193 0.000 2.113 61 E HA -0.292 4.058 4.350 -0.000 0.000 0.210 61 E C 1.399 178.056 176.600 0.096 0.000 1.040 61 E CA 1.971 58.437 56.400 0.109 0.000 0.847 61 E CB -0.207 29.552 29.700 0.099 0.000 0.755 61 E HN 0.656 nan 8.360 nan 0.000 0.459 62 D N -1.068 119.399 120.400 0.111 0.000 2.378 62 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 62 D C 1.165 177.505 176.300 0.067 0.000 1.012 62 D CA 0.946 54.987 54.000 0.069 0.000 0.905 62 D CB 0.277 41.104 40.800 0.044 0.000 0.895 62 D HN 0.380 nan 8.370 nan 0.000 0.532 63 G N 0.705 109.559 108.800 0.091 0.000 2.144 63 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 63 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 63 G C -0.565 174.388 174.900 0.088 0.000 0.988 63 G CA -0.263 44.882 45.100 0.074 0.000 0.659 63 G HN 0.324 nan 8.290 nan 0.000 0.522 64 D N 0.134 120.616 120.400 0.137 0.000 2.249 64 D HA 0.493 5.133 4.640 -0.000 0.000 0.246 64 D C 0.438 176.865 176.300 0.211 0.000 1.114 64 D CA -0.229 53.853 54.000 0.138 0.000 0.854 64 D CB 1.502 42.351 40.800 0.082 0.000 1.132 64 D HN 0.220 nan 8.370 nan 0.000 0.461 65 R N 2.829 123.409 120.500 0.134 0.000 2.239 65 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 65 R C -0.880 175.490 176.300 0.117 0.000 0.988 65 R CA -0.425 55.746 56.100 0.118 0.000 0.859 65 R CB 0.233 30.572 30.300 0.064 0.000 1.148 65 R HN 0.324 nan 8.270 nan 0.000 0.482 66 R N 3.849 124.448 120.500 0.166 0.000 2.686 66 R HA 0.446 4.786 4.340 -0.000 0.000 0.283 66 R C -0.589 175.780 176.300 0.115 0.000 0.978 66 R CA -0.976 55.205 56.100 0.134 0.000 0.897 66 R CB 1.933 32.327 30.300 0.156 0.000 1.192 66 R HN 0.349 nan 8.270 nan 0.000 0.457 67 L N 2.841 124.104 121.223 0.066 0.000 2.439 67 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 67 L C 0.006 176.907 176.870 0.053 0.000 1.179 67 L CA 0.019 54.884 54.840 0.042 0.000 0.828 67 L CB 0.544 42.610 42.059 0.012 0.000 1.106 67 L HN 0.470 nan 8.230 nan 0.000 0.467 68 I N 2.353 122.949 120.570 0.043 0.000 2.689 68 I HA 0.183 4.353 4.170 -0.000 0.000 0.299 68 I C -0.667 175.462 176.117 0.020 0.000 1.059 68 I CA -0.942 60.392 61.300 0.055 0.000 1.055 68 I CB 2.630 40.687 38.000 0.095 0.000 1.243 68 I HN 0.325 nan 8.210 nan 0.000 0.425 69 L N 6.504 127.735 121.223 0.014 0.000 2.515 69 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 69 L C 0.228 177.108 176.870 0.018 0.000 1.131 69 L CA 0.222 55.058 54.840 -0.006 0.000 0.905 69 L CB -0.025 42.019 42.059 -0.025 0.000 1.246 69 L HN 0.585 nan 8.230 nan 0.000 0.463 70 A N 7.310 130.133 122.820 0.006 0.000 2.363 70 A HA 0.708 5.028 4.320 -0.000 0.000 0.270 70 A C -2.355 175.235 177.584 0.010 0.000 1.121 70 A CA -1.137 50.906 52.037 0.011 0.000 0.800 70 A CB -0.152 18.849 19.000 0.001 0.000 1.052 70 A HN 0.649 nan 8.150 nan 0.000 0.493 71 P HA 0.256 nan 4.420 nan 0.000 0.293 71 P C -0.311 176.993 177.300 0.007 0.000 1.304 71 P CA -0.657 62.453 63.100 0.015 0.000 0.767 71 P CB 0.482 32.194 31.700 0.021 0.000 1.247 72 E N -0.277 119.927 120.200 0.006 0.000 2.366 72 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 72 E C 0.466 177.067 176.600 0.002 0.000 1.051 72 E CA 0.047 56.449 56.400 0.003 0.000 0.884 72 E CB -0.385 29.316 29.700 0.002 0.000 1.006 72 E HN 0.698 nan 8.360 nan 0.000 0.417 73 G N 2.355 111.155 108.800 -0.001 0.000 2.141 73 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 73 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 73 G C -0.180 174.718 174.900 -0.004 0.000 0.982 73 G CA 0.095 45.194 45.100 -0.002 0.000 0.662 73 G HN 0.456 nan 8.290 nan 0.000 0.527 74 V N 0.415 120.327 119.914 -0.004 0.000 2.427 74 V HA 0.843 4.963 4.120 -0.000 0.000 0.286 74 V C 0.881 176.968 176.094 -0.011 0.000 1.034 74 V CA 0.318 62.613 62.300 -0.008 0.000 0.893 74 V CB 1.523 33.342 31.823 -0.007 0.000 0.982 74 V HN 0.905 nan 8.190 nan 0.000 0.452 75 G N 2.491 111.282 108.800 -0.015 0.000 2.680 75 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 75 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 75 G C -0.910 173.978 174.900 -0.021 0.000 1.355 75 G CA -0.761 44.330 45.100 -0.015 0.000 0.903 75 G HN 0.532 nan 8.290 nan 0.000 0.474 76 V N 0.688 120.590 119.914 -0.020 0.000 2.788 76 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 76 V C 1.801 177.879 176.094 -0.027 0.000 1.069 76 V CA 1.929 64.215 62.300 -0.025 0.000 1.173 76 V CB 0.494 32.305 31.823 -0.019 0.000 0.925 76 V HN 2.144 nan 8.190 nan 0.000 0.492 77 G N 3.417 112.196 108.800 -0.034 0.000 2.383 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.229 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.229 77 G C -0.060 174.817 174.900 -0.038 0.000 1.089 77 G CA 0.118 45.198 45.100 -0.033 0.000 0.640 77 G HN 0.748 nan 8.290 nan 0.000 0.510 78 D N 1.551 121.929 120.400 -0.037 0.000 2.472 78 D HA 0.438 5.078 4.640 -0.000 0.000 0.237 78 D C 0.511 176.778 176.300 -0.055 0.000 1.141 78 D CA 0.624 54.601 54.000 -0.038 0.000 0.875 78 D CB 0.766 41.547 40.800 -0.032 0.000 1.192 78 D HN 0.610 nan 8.370 nan 0.000 0.450 79 E N 1.736 121.906 120.200 -0.049 0.000 2.175 79 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 79 E C -1.045 175.523 176.600 -0.054 0.000 0.969 79 E CA -0.653 55.709 56.400 -0.063 0.000 0.796 79 E CB 0.624 30.297 29.700 -0.045 0.000 1.104 79 E HN 0.339 nan 8.360 nan 0.000 0.395 80 L N 3.241 124.416 121.223 -0.081 0.000 2.330 80 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 80 L C -0.084 176.787 176.870 0.002 0.000 1.013 80 L CA -0.899 53.916 54.840 -0.042 0.000 0.816 80 L CB 1.864 43.891 42.059 -0.054 0.000 1.287 80 L HN 0.550 nan 8.230 nan 0.000 0.435 81 Q N 1.266 121.094 119.800 0.046 0.000 2.377 81 Q HA 0.674 5.014 4.340 -0.000 0.000 0.271 81 Q C -1.508 174.552 176.000 0.101 0.000 1.077 81 Q CA -0.794 55.058 55.803 0.082 0.000 0.820 81 Q CB 3.423 32.188 28.738 0.045 0.000 1.347 81 Q HN 0.363 nan 8.270 nan 0.000 0.444 82 V N 0.932 120.918 119.914 0.120 0.000 2.462 82 V HA 0.876 4.996 4.120 -0.000 0.000 0.288 82 V C -0.086 176.020 176.094 0.021 0.000 1.020 82 V CA -0.527 61.812 62.300 0.065 0.000 0.857 82 V CB 1.239 33.112 31.823 0.083 0.000 1.013 82 V HN 0.934 nan 8.190 nan 0.000 0.431 83 G N 2.166 110.964 108.800 -0.003 0.000 2.316 83 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 83 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 83 G C -0.030 174.864 174.900 -0.009 0.000 1.399 83 G CA 0.051 45.145 45.100 -0.008 0.000 0.833 83 G HN 0.314 nan 8.290 nan 0.000 0.565 84 V N 0.243 120.153 119.914 -0.007 0.000 2.490 84 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 84 V C 2.431 178.527 176.094 0.005 0.000 1.061 84 V CA 2.526 64.824 62.300 -0.002 0.000 1.064 84 V CB -0.180 31.642 31.823 -0.001 0.000 0.670 84 V HN 0.626 nan 8.190 nan 0.000 0.461 85 S N -0.363 115.340 115.700 0.006 0.000 2.597 85 S HA 0.476 4.946 4.470 -0.000 0.000 0.224 85 S C 0.896 175.502 174.600 0.010 0.000 0.955 85 S CA 0.195 58.400 58.200 0.008 0.000 0.933 85 S CB -0.068 63.137 63.200 0.008 0.000 0.788 85 S HN 0.564 nan 8.310 nan 0.000 0.488 86 A N 1.892 124.718 122.820 0.010 0.000 2.507 86 A HA 0.164 4.484 4.320 -0.000 0.000 0.235 86 A C 0.411 178.001 177.584 0.010 0.000 1.070 86 A CA -0.084 51.961 52.037 0.013 0.000 0.768 86 A CB 0.110 19.118 19.000 0.014 0.000 1.011 86 A HN 0.467 nan 8.150 nan 0.000 0.502 87 E N 0.678 120.884 120.200 0.010 0.000 2.354 87 E HA 0.222 4.572 4.350 -0.000 0.000 0.269 87 E C -0.459 176.144 176.600 0.005 0.000 1.036 87 E CA -0.303 56.100 56.400 0.006 0.000 0.876 87 E CB 0.334 30.037 29.700 0.005 0.000 1.009 87 E HN 0.520 nan 8.360 nan 0.000 0.416 88 I N 4.008 124.580 120.570 0.003 0.000 2.553 88 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 88 I C 0.038 176.156 176.117 0.002 0.000 1.128 88 I CA 0.120 61.421 61.300 0.002 0.000 2.128 88 I CB -0.653 37.346 38.000 -0.002 0.000 1.543 88 I HN 0.318 nan 8.210 nan 0.000 0.970 89 A N 5.707 128.529 122.820 0.004 0.000 2.401 89 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 89 A C -2.645 174.943 177.584 0.006 0.000 1.075 89 A CA -1.828 50.211 52.037 0.003 0.000 0.746 89 A CB 1.028 20.028 19.000 0.001 0.000 1.277 89 A HN 0.131 nan 8.150 nan 0.000 0.425 90 P HA 0.251 nan 4.420 nan 0.000 0.261 90 P C 1.044 178.350 177.300 0.010 0.000 1.183 90 P CA 2.286 65.391 63.100 0.009 0.000 0.761 90 P CB 0.568 32.271 31.700 0.006 0.000 0.785 91 G N 2.102 110.913 108.800 0.018 0.000 2.213 91 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 91 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 91 G C 0.284 175.202 174.900 0.029 0.000 0.992 91 G CA -0.493 44.620 45.100 0.022 0.000 0.632 91 G HN 0.517 nan 8.290 nan 0.000 0.511 92 N N 0.957 119.670 118.700 0.022 0.000 2.509 92 N HA 0.593 5.333 4.740 -0.000 0.000 0.287 92 N C -0.365 175.150 175.510 0.009 0.000 1.121 92 N CA 0.329 53.393 53.050 0.024 0.000 0.977 92 N CB 1.310 39.807 38.487 0.016 0.000 1.167 92 N HN 0.153 nan 8.380 nan 0.000 0.476 93 T N 2.240 116.791 114.554 -0.006 0.000 2.797 93 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 93 T C -0.135 174.511 174.700 -0.090 0.000 0.991 93 T CA -0.624 61.421 62.100 -0.091 0.000 0.979 93 T CB 0.492 69.250 68.868 -0.183 0.000 0.943 93 T HN 0.403 nan 8.240 nan 0.000 0.444 94 L N 0.798 121.960 121.223 -0.102 0.000 2.710 94 L HA 0.712 5.052 4.340 -0.000 0.000 0.260 94 L C -3.069 173.766 176.870 -0.058 0.000 0.993 94 L CA -2.730 52.071 54.840 -0.065 0.000 0.877 94 L CB 1.674 43.720 42.059 -0.022 0.000 1.461 94 L HN 0.269 nan 8.230 nan 0.000 0.413 95 P HA 0.107 nan 4.420 nan 0.000 0.267 95 P C 0.869 178.170 177.300 0.001 0.000 1.200 95 P CA -0.162 62.924 63.100 -0.023 0.000 0.772 95 P CB 1.173 32.862 31.700 -0.019 0.000 0.855 96 L N 2.302 123.522 121.223 -0.005 0.000 2.081 96 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 96 L C 2.699 179.577 176.870 0.014 0.000 1.080 96 L CA 2.147 56.994 54.840 0.011 0.000 0.754 96 L CB -1.194 40.845 42.059 -0.033 0.000 0.893 96 L HN 0.418 nan 8.230 nan 0.000 0.433 97 A N -0.045 122.731 122.820 -0.073 0.000 1.903 97 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 97 A C 2.099 179.851 177.584 0.280 0.000 1.191 97 A CA 1.938 53.952 52.037 -0.037 0.000 0.638 97 A CB -0.410 18.569 19.000 -0.034 0.000 0.823 97 A HN 0.427 nan 8.150 nan 0.000 0.451 98 E N -0.357 119.931 120.200 0.146 0.000 2.482 98 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 98 E C 0.170 176.833 176.600 0.104 0.000 1.047 98 E CA 0.087 56.553 56.400 0.111 0.000 0.869 98 E CB -0.167 29.562 29.700 0.049 0.000 0.836 98 E HN 0.484 nan 8.360 nan 0.000 0.520 99 I N 3.884 124.552 120.570 0.163 0.000 2.395 99 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 99 I C -2.109 173.996 176.117 -0.021 0.000 1.023 99 I CA -2.851 58.505 61.300 0.092 0.000 1.350 99 I CB 0.593 38.663 38.000 0.117 0.000 1.409 99 I HN -0.244 nan 8.210 nan 0.000 0.507 100 P HA 0.117 nan 4.420 nan 0.000 0.276 100 P C -0.474 176.750 177.300 -0.126 0.000 1.235 100 P CA -0.379 62.630 63.100 -0.151 0.000 0.772 100 P CB 0.483 32.134 31.700 -0.082 0.000 0.871 101 E N 1.620 121.704 120.200 -0.193 0.000 2.502 101 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 101 E C 1.121 177.698 176.600 -0.038 0.000 0.974 101 E CA 0.611 56.962 56.400 -0.082 0.000 0.936 101 E CB -0.311 29.342 29.700 -0.079 0.000 0.926 101 E HN 0.815 nan 8.360 nan 0.000 0.459 102 G N 1.537 110.332 108.800 -0.007 0.000 2.131 102 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 102 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 102 G C -0.106 174.793 174.900 -0.001 0.000 0.990 102 G CA -0.107 44.991 45.100 -0.004 0.000 0.671 102 G HN 0.385 nan 8.290 nan 0.000 0.521 103 V N 1.265 121.183 119.914 0.006 0.000 2.384 103 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 103 V C -1.949 174.157 176.094 0.020 0.000 1.020 103 V CA -1.832 60.474 62.300 0.010 0.000 0.850 103 V CB 2.056 33.884 31.823 0.008 0.000 0.987 103 V HN 0.085 nan 8.190 nan 0.000 0.436 104 P HA 0.211 nan 4.420 nan 0.000 0.267 104 P C -0.634 176.684 177.300 0.030 0.000 1.209 104 P CA 0.286 63.399 63.100 0.022 0.000 0.763 104 P CB 0.699 32.409 31.700 0.017 0.000 0.816 105 V N 1.533 121.471 119.914 0.039 0.000 3.126 105 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 105 V C -0.263 175.868 176.094 0.063 0.000 1.138 105 V CA -1.001 61.329 62.300 0.051 0.000 1.034 105 V CB 1.705 33.563 31.823 0.058 0.000 1.075 105 V HN 0.794 nan 8.190 nan 0.000 0.442 106 C N -0.315 119.032 119.300 0.079 0.000 3.241 106 C HA 0.827 5.287 4.460 -0.000 0.000 0.312 106 C C -0.049 175.014 174.990 0.123 0.000 1.350 106 C CA -0.210 58.861 59.018 0.088 0.000 1.415 106 C CB 0.661 28.439 27.740 0.063 0.000 1.770 106 C HN 1.690 nan 8.230 nan 0.000 0.466 107 N N -0.043 118.720 118.700 0.105 0.000 2.727 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 107 N C -0.505 175.112 175.510 0.178 0.000 1.040 107 N CA 0.826 53.925 53.050 0.082 0.000 0.712 107 N CB -1.043 37.477 38.487 0.055 0.000 0.912 107 N HN 0.902 nan 8.380 nan 0.000 0.545 108 V N 0.943 120.968 119.914 0.184 0.000 2.555 108 V HA 0.115 4.235 4.120 -0.000 0.000 0.286 108 V C 1.146 177.342 176.094 0.170 0.000 1.044 108 V CA -0.302 62.134 62.300 0.226 0.000 1.026 108 V CB 1.077 33.069 31.823 0.282 0.000 0.981 108 V HN 0.242 nan 8.190 nan 0.000 0.480 109 E N 2.380 122.673 120.200 0.155 0.000 2.383 109 E HA 0.094 4.444 4.350 -0.000 0.000 0.264 109 E C 0.877 177.523 176.600 0.077 0.000 1.050 109 E CA 0.076 56.511 56.400 0.059 0.000 0.896 109 E CB 0.973 30.728 29.700 0.091 0.000 0.982 109 E HN 0.692 nan 8.360 nan 0.000 0.424 110 S N 1.542 117.211 115.700 -0.050 0.000 2.404 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 110 S C 0.709 175.361 174.600 0.087 0.000 1.040 110 S CA 0.369 58.612 58.200 0.073 0.000 0.957 110 S CB 0.352 63.478 63.200 -0.123 0.000 0.826 110 S HN 0.365 nan 8.310 nan 0.000 0.491 111 S N 2.088 117.803 115.700 0.025 0.000 2.594 111 S HA 0.535 5.005 4.470 -0.000 0.000 0.296 111 S C -3.030 171.581 174.600 0.018 0.000 1.124 111 S CA -1.821 56.394 58.200 0.025 0.000 1.011 111 S CB 1.563 64.769 63.200 0.010 0.000 1.016 111 S HN 0.177 nan 8.310 nan 0.000 0.485 112 P HA 0.044 nan 4.420 nan 0.000 0.255 112 P C 0.884 178.193 177.300 0.014 0.000 1.141 112 P CA 1.713 64.824 63.100 0.018 0.000 0.767 112 P CB -0.297 31.408 31.700 0.009 0.000 0.726 113 G N 3.840 112.656 108.800 0.025 0.000 2.175 113 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 113 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 113 G C 0.625 175.532 174.900 0.011 0.000 0.982 113 G CA 0.441 45.553 45.100 0.020 0.000 0.641 113 G HN 0.569 nan 8.290 nan 0.000 0.527 114 D N -0.353 120.048 120.400 0.002 0.000 2.312 114 D HA 0.349 4.989 4.640 -0.000 0.000 0.211 114 D C 2.004 178.276 176.300 -0.046 0.000 0.964 114 D CA 1.672 55.655 54.000 -0.028 0.000 0.877 114 D CB -0.484 40.286 40.800 -0.051 0.000 0.924 114 D HN 1.667 nan 8.370 nan 0.000 0.515 115 G N -1.340 107.448 108.800 -0.020 0.000 2.218 115 G HA2 0.141 4.101 3.960 -0.000 0.000 0.216 115 G HA3 0.141 4.101 3.960 -0.000 0.000 0.216 115 G C 0.699 175.427 174.900 -0.287 0.000 0.994 115 G CA 0.027 45.068 45.100 -0.098 0.000 0.637 115 G HN 1.383 nan 8.290 nan 0.000 0.505 116 G N -0.872 107.826 108.800 -0.169 0.000 3.055 116 G HA2 0.439 4.399 3.960 -0.000 0.000 0.685 116 G HA3 0.439 4.399 3.960 -0.000 0.000 0.685 116 G C -0.062 174.694 174.900 -0.239 0.000 1.212 116 G CA 0.508 45.488 45.100 -0.200 0.000 0.822 116 G HN 0.754 nan 8.290 nan 0.000 0.610 117 K N 0.530 120.736 120.400 -0.324 0.000 2.556 117 K HA 0.230 4.550 4.320 -0.000 0.000 0.201 117 K C 0.608 176.937 176.600 -0.452 0.000 1.423 117 K CA 0.486 56.475 56.287 -0.496 0.000 1.010 117 K CB 0.553 32.547 32.500 -0.844 0.000 1.409 117 K HN 0.442 nan 8.250 nan 0.000 0.538 118 F N 1.669 121.618 119.950 -0.002 0.000 2.399 118 F HA 0.504 5.031 4.527 -0.000 0.000 0.328 118 F C 0.700 176.502 175.800 0.005 0.000 1.084 118 F CA -0.847 57.154 58.000 0.003 0.000 1.053 118 F CB 1.080 40.086 39.000 0.010 0.000 1.209 118 F HN 0.094 nan 8.300 nan 0.000 0.502 119 A N 2.261 125.208 122.820 0.212 0.000 2.183 119 A HA -0.208 4.112 4.320 -0.000 0.000 0.278 119 A C 0.771 178.394 177.584 0.065 0.000 1.404 119 A CA 0.556 52.660 52.037 0.113 0.000 0.737 119 A CB -1.262 17.803 19.000 0.108 0.000 1.172 119 A HN 0.882 nan 8.150 nan 0.000 0.338 120 R N -0.412 120.109 120.500 0.035 0.000 2.521 120 R HA 0.420 4.760 4.340 -0.000 0.000 0.289 120 R C 0.873 177.165 176.300 -0.014 0.000 0.936 120 R CA 0.523 56.621 56.100 -0.003 0.000 1.089 120 R CB 0.478 30.756 30.300 -0.037 0.000 1.348 120 R HN 1.123 nan 8.270 nan 0.000 0.536 121 A N 1.516 124.336 122.820 -0.001 0.000 2.287 121 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 121 A C 0.275 177.855 177.584 -0.008 0.000 1.091 121 A CA -0.237 51.794 52.037 -0.009 0.000 0.817 121 A CB 0.489 19.491 19.000 0.003 0.000 1.069 121 A HN 0.145 nan 8.150 nan 0.000 0.492 122 S N -0.084 115.608 115.700 -0.014 0.000 2.642 122 S HA 0.302 4.772 4.470 -0.000 0.000 0.308 122 S C 1.469 176.066 174.600 -0.005 0.000 1.255 122 S CA 1.114 59.307 58.200 -0.013 0.000 1.057 122 S CB -0.083 63.108 63.200 -0.015 0.000 0.785 122 S HN 2.187 nan 8.310 nan 0.000 0.500 123 G N 1.440 110.238 108.800 -0.004 0.000 2.337 123 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.290 123 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.290 123 G C 0.276 175.179 174.900 0.006 0.000 1.003 123 G CA 0.678 45.778 45.100 0.000 0.000 0.825 123 G HN 1.307 nan 8.290 nan 0.000 0.509 124 V N -2.689 117.231 119.914 0.011 0.000 3.193 124 V HA 0.987 5.107 4.120 -0.000 0.000 0.320 124 V C -0.250 175.857 176.094 0.023 0.000 1.112 124 V CA -0.678 61.632 62.300 0.017 0.000 1.026 124 V CB 2.116 33.953 31.823 0.023 0.000 1.128 124 V HN 1.327 nan 8.190 nan 0.000 0.452 125 N N -0.031 118.685 118.700 0.026 0.000 2.815 125 N HA 0.687 5.427 4.740 -0.000 0.000 0.253 125 N C -0.963 174.565 175.510 0.029 0.000 1.202 125 N CA -0.045 53.024 53.050 0.031 0.000 0.925 125 N CB 1.422 39.924 38.487 0.025 0.000 1.622 125 N HN 1.240 nan 8.380 nan 0.000 0.497 126 A N 0.440 123.282 122.820 0.038 0.000 2.264 126 A HA 0.715 5.035 4.320 -0.000 0.000 0.304 126 A C -0.585 177.012 177.584 0.022 0.000 1.100 126 A CA -0.308 51.744 52.037 0.026 0.000 0.839 126 A CB 1.058 20.082 19.000 0.040 0.000 1.121 126 A HN 0.731 nan 8.150 nan 0.000 0.496 127 Q N 0.505 120.312 119.800 0.011 0.000 2.347 127 Q HA 0.479 4.819 4.340 -0.000 0.000 0.265 127 Q C -1.478 174.533 176.000 0.019 0.000 1.024 127 Q CA -0.466 55.346 55.803 0.015 0.000 0.731 127 Q CB 1.204 29.946 28.738 0.007 0.000 1.245 127 Q HN 0.687 nan 8.270 nan 0.000 0.472 128 L N 5.458 126.701 121.223 0.033 0.000 2.500 128 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 128 L C -0.681 176.218 176.870 0.049 0.000 1.149 128 L CA 0.906 55.778 54.840 0.052 0.000 0.897 128 L CB 0.071 42.181 42.059 0.083 0.000 1.178 128 L HN 0.995 nan 8.230 nan 0.000 0.473 129 L N 2.864 124.116 121.223 0.047 0.000 2.453 129 L HA 0.263 4.603 4.340 -0.000 0.000 0.190 129 L C 0.591 177.496 176.870 0.059 0.000 1.093 129 L CA 0.209 55.071 54.840 0.038 0.000 0.834 129 L CB -0.170 41.900 42.059 0.019 0.000 1.090 129 L HN 0.552 nan 8.230 nan 0.000 0.489 130 T N -1.311 113.288 114.554 0.075 0.000 2.885 130 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 130 T C -1.110 173.693 174.700 0.171 0.000 1.019 130 T CA -0.405 61.753 62.100 0.097 0.000 1.010 130 T CB 2.188 71.086 68.868 0.050 0.000 1.022 130 T HN -0.010 nan 8.240 nan 0.000 0.466 131 H N 0.501 119.570 119.070 -0.001 0.000 2.771 131 H HA 0.808 5.364 4.556 -0.000 0.000 0.344 131 H C -0.332 174.996 175.328 -0.000 0.000 1.260 131 H CA -0.374 55.673 56.048 -0.000 0.000 1.276 131 H CB 1.522 31.284 29.762 0.000 0.000 1.881 131 H HN 0.663 nan 8.280 nan 0.000 0.615 132 D N -1.265 119.154 120.400 0.032 0.000 2.995 132 D HA 0.025 4.665 4.640 -0.000 0.000 0.303 132 D C -0.077 176.213 176.300 -0.017 0.000 1.226 132 D CA -0.440 53.570 54.000 0.016 0.000 0.727 132 D CB 0.726 41.525 40.800 -0.002 0.000 1.263 132 D HN 0.562 nan 8.370 nan 0.000 0.442 133 R N -0.062 120.434 120.500 -0.006 0.000 2.280 133 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 133 R C 1.057 177.345 176.300 -0.021 0.000 0.935 133 R CA 0.497 56.591 56.100 -0.010 0.000 1.033 133 R CB 0.318 30.619 30.300 0.001 0.000 0.964 133 R HN 0.230 nan 8.270 nan 0.000 0.489 134 N N -0.770 117.916 118.700 -0.023 0.000 2.211 134 N HA 0.061 4.801 4.740 -0.000 0.000 0.216 134 N C -0.819 174.673 175.510 -0.030 0.000 1.240 134 N CA 0.252 53.289 53.050 -0.022 0.000 0.895 134 N CB 2.084 40.563 38.487 -0.012 0.000 1.102 134 N HN -0.094 nan 8.380 nan 0.000 0.498 135 V N 0.800 120.691 119.914 -0.039 0.000 2.752 135 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 135 V C -1.636 174.420 176.094 -0.062 0.000 1.133 135 V CA -0.759 61.516 62.300 -0.042 0.000 0.919 135 V CB 1.507 33.316 31.823 -0.023 0.000 1.026 135 V HN 0.139 nan 8.190 nan 0.000 0.429 136 A N 6.220 128.992 122.820 -0.080 0.000 2.260 136 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 136 A C -0.642 176.919 177.584 -0.038 0.000 1.257 136 A CA -0.460 51.519 52.037 -0.097 0.000 0.871 136 A CB 1.335 20.244 19.000 -0.152 0.000 1.166 136 A HN 1.107 nan 8.150 nan 0.000 0.522 137 V N 4.104 124.011 119.914 -0.012 0.000 2.364 137 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 137 V C -0.026 176.067 176.094 -0.002 0.000 1.036 137 V CA -0.269 62.026 62.300 -0.009 0.000 0.880 137 V CB 1.002 32.824 31.823 -0.002 0.000 0.991 137 V HN 0.623 nan 8.190 nan 0.000 0.460 138 V N 5.029 124.929 119.914 -0.023 0.000 2.581 138 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 138 V C 0.029 176.093 176.094 -0.049 0.000 1.041 138 V CA -0.984 61.301 62.300 -0.025 0.000 0.907 138 V CB 2.098 33.906 31.823 -0.026 0.000 0.994 138 V HN 0.826 nan 8.190 nan 0.000 0.442 139 K N 4.694 125.073 120.400 -0.035 0.000 2.281 139 K HA 0.554 4.874 4.320 -0.000 0.000 0.272 139 K C -0.765 175.805 176.600 -0.049 0.000 1.048 139 K CA -0.482 55.780 56.287 -0.042 0.000 0.898 139 K CB 0.669 33.156 32.500 -0.022 0.000 1.128 139 K HN 0.576 nan 8.250 nan 0.000 0.460 140 L N 5.527 126.700 121.223 -0.083 0.000 2.475 140 L HA 0.220 4.560 4.340 -0.000 0.000 0.253 140 L C -1.118 175.730 176.870 -0.037 0.000 1.198 140 L CA -1.888 52.904 54.840 -0.081 0.000 0.814 140 L CB 0.339 42.299 42.059 -0.165 0.000 1.134 140 L HN 0.565 nan 8.230 nan 0.000 0.478 141 P HA -0.184 nan 4.420 nan 0.000 0.217 141 P C 1.275 178.574 177.300 -0.002 0.000 1.148 141 P CA 1.487 64.588 63.100 0.002 0.000 0.828 141 P CB -0.009 31.703 31.700 0.020 0.000 0.783 142 S N -1.878 113.816 115.700 -0.010 0.000 2.561 142 S HA 0.214 4.684 4.470 -0.000 0.000 0.225 142 S C 1.656 176.248 174.600 -0.014 0.000 0.977 142 S CA 0.652 58.847 58.200 -0.008 0.000 0.926 142 S CB -1.185 62.010 63.200 -0.009 0.000 0.769 142 S HN 0.328 nan 8.310 nan 0.000 0.533 143 G N 1.231 110.018 108.800 -0.022 0.000 2.157 143 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 143 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 143 G C -0.210 174.672 174.900 -0.031 0.000 0.982 143 G CA 0.150 45.238 45.100 -0.021 0.000 0.650 143 G HN 0.920 nan 8.290 nan 0.000 0.527 144 E N 0.827 120.999 120.200 -0.047 0.000 2.283 144 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 144 E C 0.701 177.258 176.600 -0.072 0.000 1.027 144 E CA -1.056 55.310 56.400 -0.056 0.000 0.843 144 E CB 0.427 30.087 29.700 -0.066 0.000 1.062 144 E HN 0.067 nan 8.360 nan 0.000 0.401 145 M N 3.679 123.245 119.600 -0.057 0.000 2.156 145 M HA 0.202 4.682 4.480 -0.000 0.000 0.345 145 M C -0.420 175.836 176.300 -0.075 0.000 1.398 145 M CA -0.177 55.089 55.300 -0.056 0.000 1.148 145 M CB -0.033 32.546 32.600 -0.035 0.000 1.663 145 M HN 0.432 nan 8.290 nan 0.000 0.464 146 K N 3.314 123.653 120.400 -0.102 0.000 2.206 146 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 146 K C -0.687 175.866 176.600 -0.079 0.000 0.967 146 K CA -0.306 55.905 56.287 -0.126 0.000 0.844 146 K CB 1.124 33.477 32.500 -0.245 0.000 1.099 146 K HN 0.477 nan 8.250 nan 0.000 0.441 147 R N 4.288 124.755 120.500 -0.055 0.000 2.202 147 R HA 0.422 4.762 4.340 -0.000 0.000 0.334 147 R C -0.608 175.682 176.300 -0.017 0.000 1.036 147 R CA -0.386 55.695 56.100 -0.031 0.000 0.878 147 R CB 0.513 30.801 30.300 -0.021 0.000 1.067 147 R HN 0.479 nan 8.270 nan 0.000 0.457 148 L N 1.244 122.459 121.223 -0.013 0.000 2.354 148 L HA 0.327 4.667 4.340 -0.000 0.000 0.264 148 L C -0.130 176.737 176.870 -0.006 0.000 1.008 148 L CA -1.155 53.691 54.840 0.010 0.000 0.819 148 L CB 1.983 44.062 42.059 0.033 0.000 1.339 148 L HN 0.519 nan 8.230 nan 0.000 0.420 149 D N 3.641 124.045 120.400 0.006 0.000 2.450 149 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 149 D C -1.609 174.673 176.300 -0.029 0.000 1.162 149 D CA -1.249 52.745 54.000 -0.010 0.000 0.879 149 D CB 1.596 42.397 40.800 0.002 0.000 1.163 149 D HN 0.262 nan 8.370 nan 0.000 0.472 150 P HA -0.153 nan 4.420 nan 0.000 0.229 150 P C 0.798 178.058 177.300 -0.068 0.000 1.150 150 P CA 0.715 63.751 63.100 -0.108 0.000 0.765 150 P CB 0.465 32.074 31.700 -0.152 0.000 0.783 151 Q N -1.004 118.775 119.800 -0.036 0.000 2.403 151 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 151 Q C 0.147 176.143 176.000 -0.008 0.000 0.932 151 Q CA 0.006 55.796 55.803 -0.020 0.000 0.945 151 Q CB -1.012 27.718 28.738 -0.013 0.000 1.045 151 Q HN 0.171 nan 8.270 nan 0.000 0.511 152 C N 2.053 121.354 119.300 0.002 0.000 2.566 152 C HA 0.298 4.758 4.460 -0.000 0.000 0.393 152 C C 0.535 175.537 174.990 0.020 0.000 1.309 152 C CA -0.561 58.474 59.018 0.028 0.000 1.801 152 C CB -0.511 27.264 27.740 0.058 0.000 2.493 152 C HN 0.359 nan 8.230 nan 0.000 0.575 153 R N 2.177 122.684 120.500 0.012 0.000 2.582 153 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 153 R C 0.014 176.292 176.300 -0.038 0.000 1.078 153 R CA -0.054 56.009 56.100 -0.062 0.000 1.127 153 R CB 0.718 30.917 30.300 -0.169 0.000 1.038 153 R HN 0.851 nan 8.270 nan 0.000 0.500 154 A N 0.906 123.667 122.820 -0.098 0.000 2.593 154 A HA 0.572 4.892 4.320 -0.000 0.000 0.290 154 A C -1.054 176.501 177.584 -0.048 0.000 1.126 154 A CA -0.684 51.356 52.037 0.005 0.000 0.695 154 A CB 2.081 21.119 19.000 0.064 0.000 1.290 154 A HN 0.533 nan 8.150 nan 0.000 0.414 155 T N 1.274 115.863 114.554 0.057 0.000 2.797 155 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 155 T C -0.075 174.653 174.700 0.047 0.000 0.991 155 T CA -0.039 62.093 62.100 0.053 0.000 0.979 155 T CB 0.570 69.509 68.868 0.117 0.000 0.943 155 T HN 0.430 nan 8.240 nan 0.000 0.444 156 I N 2.963 123.551 120.570 0.030 0.000 2.529 156 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 156 I C 1.118 177.252 176.117 0.027 0.000 1.082 156 I CA 0.635 61.951 61.300 0.027 0.000 1.406 156 I CB 0.369 38.380 38.000 0.018 0.000 1.405 156 I HN 0.929 nan 8.210 nan 0.000 0.548 157 G N 4.266 113.082 108.800 0.026 0.000 2.462 157 G HA2 0.062 4.022 3.960 -0.000 0.000 0.685 157 G HA3 0.062 4.022 3.960 -0.000 0.000 0.685 157 G C -0.886 174.029 174.900 0.025 0.000 1.295 157 G CA -0.523 44.590 45.100 0.022 0.000 0.941 157 G HN 0.845 nan 8.290 nan 0.000 0.554 158 V N -1.829 118.096 119.914 0.020 0.000 2.834 158 V HA 0.865 4.985 4.120 -0.000 0.000 0.313 158 V C 1.032 177.137 176.094 0.018 0.000 1.060 158 V CA -0.793 61.518 62.300 0.019 0.000 0.989 158 V CB 1.529 33.360 31.823 0.013 0.000 1.041 158 V HN 1.405 nan 8.190 nan 0.000 0.459 159 V N 2.676 122.600 119.914 0.017 0.000 2.740 159 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 159 V C 1.202 177.297 176.094 0.003 0.000 1.054 159 V CA 0.481 62.787 62.300 0.010 0.000 1.106 159 V CB 0.677 32.504 31.823 0.007 0.000 0.957 159 V HN 1.389 nan 8.190 nan 0.000 0.486 160 A N 3.493 126.312 122.820 -0.001 0.000 2.429 160 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 160 A C 1.518 179.098 177.584 -0.007 0.000 1.088 160 A CA 0.469 52.504 52.037 -0.004 0.000 0.784 160 A CB -0.363 18.634 19.000 -0.005 0.000 1.038 160 A HN 2.240 nan 8.150 nan 0.000 0.501 161 G N -0.373 108.423 108.800 -0.006 0.000 2.176 161 G HA2 0.066 4.026 3.960 -0.000 0.000 0.253 161 G HA3 0.066 4.026 3.960 -0.000 0.000 0.253 161 G C 1.016 175.909 174.900 -0.011 0.000 0.979 161 G CA 0.452 45.548 45.100 -0.007 0.000 0.641 161 G HN 2.142 nan 8.290 nan 0.000 0.530 162 G N -0.743 108.052 108.800 -0.009 0.000 2.460 162 G HA2 0.439 4.399 3.960 -0.000 0.000 0.230 162 G HA3 0.439 4.399 3.960 -0.000 0.000 0.230 162 G C 1.629 176.520 174.900 -0.015 0.000 1.248 162 G CA 1.723 46.817 45.100 -0.010 0.000 0.863 162 G HN 1.989 nan 8.290 nan 0.000 0.549 163 G N 1.293 110.083 108.800 -0.018 0.000 2.179 163 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 163 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 163 G C 1.415 176.291 174.900 -0.040 0.000 0.977 163 G CA 1.014 46.099 45.100 -0.025 0.000 0.641 163 G HN 0.965 nan 8.290 nan 0.000 0.533 164 R N 0.041 120.516 120.500 -0.042 0.000 2.170 164 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 164 R C 2.126 178.366 176.300 -0.101 0.000 1.145 164 R CA 2.101 58.162 56.100 -0.065 0.000 0.984 164 R CB -0.420 29.851 30.300 -0.049 0.000 0.869 164 R HN 0.360 nan 8.270 nan 0.000 0.455 165 T N 0.569 115.079 114.554 -0.074 0.000 3.100 165 T HA 0.002 4.352 4.350 -0.000 0.000 0.253 165 T C 0.548 175.204 174.700 -0.073 0.000 1.118 165 T CA 0.529 62.583 62.100 -0.078 0.000 1.058 165 T CB 0.033 68.882 68.868 -0.031 0.000 0.953 165 T HN 0.315 nan 8.240 nan 0.000 0.515 166 D N 1.147 121.509 120.400 -0.064 0.000 2.224 166 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 166 D C 1.023 177.286 176.300 -0.062 0.000 0.965 166 D CA 0.840 54.811 54.000 -0.049 0.000 0.852 166 D CB 0.185 40.964 40.800 -0.037 0.000 0.947 166 D HN 0.347 nan 8.370 nan 0.000 0.494 167 K N 1.972 122.313 120.400 -0.099 0.000 2.201 167 K HA 0.231 4.551 4.320 -0.000 0.000 0.278 167 K C -2.404 174.099 176.600 -0.162 0.000 1.027 167 K CA -1.531 54.691 56.287 -0.108 0.000 0.909 167 K CB 1.526 33.958 32.500 -0.114 0.000 1.062 167 K HN -0.138 nan 8.250 nan 0.000 0.465 168 P HA 0.056 nan 4.420 nan 0.000 0.277 168 P C 0.062 177.326 177.300 -0.059 0.000 1.240 168 P CA -0.207 62.862 63.100 -0.051 0.000 0.798 168 P CB 0.503 32.219 31.700 0.027 0.000 0.979 169 F N 0.585 120.543 119.950 0.013 0.000 2.293 169 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 169 F C 2.188 178.001 175.800 0.022 0.000 1.086 169 F CA 0.994 59.001 58.000 0.011 0.000 1.375 169 F CB -0.368 38.632 39.000 -0.001 0.000 1.045 169 F HN 0.048 nan 8.300 nan 0.000 0.516 170 V N -2.073 117.964 119.914 0.205 0.000 0.465 170 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 170 V C 0.503 176.673 176.094 0.127 0.000 2.474 170 V CA 2.109 64.487 62.300 0.130 0.000 3.680 170 V CB -1.293 30.583 31.823 0.089 0.000 0.959 170 V HN 0.312 nan 8.190 nan 0.000 1.006 171 K N -1.059 119.429 120.400 0.147 0.000 2.267 171 K HA 0.806 5.126 4.320 -0.000 0.000 0.246 171 K C 0.844 177.512 176.600 0.113 0.000 0.954 171 K CA 0.020 56.377 56.287 0.116 0.000 0.824 171 K CB 1.942 34.503 32.500 0.102 0.000 1.167 171 K HN 0.211 nan 8.250 nan 0.000 0.431 172 A N 1.534 124.424 122.820 0.116 0.000 1.969 172 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 172 A C 1.955 179.608 177.584 0.114 0.000 1.169 172 A CA 1.965 54.110 52.037 0.180 0.000 0.635 172 A CB -0.976 18.167 19.000 0.238 0.000 0.810 172 A HN 0.931 nan 8.150 nan 0.000 0.445 173 G N 0.093 108.931 108.800 0.064 0.000 2.450 173 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 173 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 173 G C 1.365 176.261 174.900 -0.006 0.000 1.130 173 G CA 1.142 46.228 45.100 -0.022 0.000 0.760 173 G HN 0.536 nan 8.290 nan 0.000 0.557 174 N N 0.392 119.152 118.700 0.099 0.000 2.216 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 174 N C 2.102 177.634 175.510 0.037 0.000 1.017 174 N CA 0.537 53.710 53.050 0.206 0.000 0.861 174 N CB -0.219 38.452 38.487 0.307 0.000 0.986 174 N HN 0.093 nan 8.380 nan 0.000 0.428 175 K N 0.758 120.975 120.400 -0.304 0.000 2.057 175 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 175 K C 1.906 177.959 176.600 -0.911 0.000 1.049 175 K CA 1.061 56.797 56.287 -0.918 0.000 0.931 175 K CB -0.559 31.282 32.500 -1.099 0.000 0.714 175 K HN 0.388 nan 8.250 nan 0.000 0.440 176 H N 0.265 118.804 119.070 -0.885 0.000 2.265 176 H HA -0.164 4.392 4.556 -0.000 0.000 0.295 176 H C 2.032 177.117 175.328 -0.404 0.000 1.084 176 H CA 2.353 58.000 56.048 -0.669 0.000 1.261 176 H CB -0.079 29.480 29.762 -0.337 0.000 1.360 176 H HN 0.307 nan 8.280 nan 0.000 0.487 177 H N 0.167 119.202 119.070 -0.059 0.000 2.387 177 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 177 H C 2.322 177.584 175.328 -0.109 0.000 1.099 177 H CA 1.593 57.612 56.048 -0.048 0.000 1.315 177 H CB -0.213 29.589 29.762 0.067 0.000 1.380 177 H HN 0.462 nan 8.280 nan 0.000 0.513 178 K N 0.151 120.544 120.400 -0.012 0.000 2.103 178 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 178 K C 2.074 178.609 176.600 -0.109 0.000 1.052 178 K CA 0.814 57.095 56.287 -0.008 0.000 0.945 178 K CB 0.061 32.599 32.500 0.063 0.000 0.722 178 K HN -0.013 nan 8.250 nan 0.000 0.443 179 M N 1.502 120.929 119.600 -0.288 0.000 2.296 179 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 179 M C 1.777 177.982 176.300 -0.158 0.000 1.064 179 M CA 1.464 56.605 55.300 -0.266 0.000 1.109 179 M CB -0.043 32.287 32.600 -0.450 0.000 1.396 179 M HN -0.001 nan 8.290 nan 0.000 0.430 180 K N -0.677 119.602 120.400 -0.201 0.000 2.504 180 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 180 K C 0.952 177.528 176.600 -0.041 0.000 1.036 180 K CA 0.972 57.178 56.287 -0.135 0.000 0.984 180 K CB 0.053 32.447 32.500 -0.177 0.000 0.788 180 K HN 0.313 nan 8.250 nan 0.000 0.488 181 A N 0.715 123.534 122.820 -0.002 0.000 2.423 181 A HA 0.208 4.528 4.320 -0.000 0.000 0.246 181 A C -0.055 177.614 177.584 0.143 0.000 1.278 181 A CA -0.365 51.721 52.037 0.081 0.000 0.903 181 A CB 0.191 19.260 19.000 0.115 0.000 0.997 181 A HN 0.019 nan 8.150 nan 0.000 0.510 182 R N -1.632 118.914 120.500 0.076 0.000 2.905 182 R HA 0.506 4.846 4.340 -0.000 0.000 0.260 182 R C -0.107 176.237 176.300 0.074 0.000 1.086 182 R CA -0.297 55.869 56.100 0.111 0.000 0.978 182 R CB 0.988 31.328 30.300 0.066 0.000 1.215 182 R HN 0.124 nan 8.270 nan 0.000 0.480 183 G N 0.822 109.681 108.800 0.099 0.000 3.058 183 G HA2 0.410 4.370 3.960 -0.000 0.000 0.316 183 G HA3 0.410 4.370 3.960 -0.000 0.000 0.316 183 G C -0.772 174.196 174.900 0.114 0.000 0.951 183 G CA 0.069 45.224 45.100 0.092 0.000 1.535 183 G HN 0.322 nan 8.290 nan 0.000 0.500 184 T N 0.248 114.862 114.554 0.101 0.000 2.982 184 T HA 0.353 4.703 4.350 -0.000 0.000 0.321 184 T C -0.791 173.980 174.700 0.117 0.000 1.229 184 T CA -0.907 61.275 62.100 0.136 0.000 1.044 184 T CB 2.380 71.317 68.868 0.115 0.000 1.184 184 T HN 0.357 nan 8.240 nan 0.000 0.477 185 K N 1.650 122.144 120.400 0.157 0.000 2.248 185 K HA 0.580 4.900 4.320 -0.000 0.000 0.281 185 K C -1.616 175.085 176.600 0.167 0.000 1.054 185 K CA -0.590 55.733 56.287 0.059 0.000 0.903 185 K CB 0.640 33.151 32.500 0.019 0.000 1.077 185 K HN 0.691 nan 8.250 nan 0.000 0.474 186 W N 6.770 128.038 121.300 -0.053 0.000 3.107 186 W HA 0.491 5.151 4.660 -0.000 0.000 0.331 186 W C -2.306 174.188 176.519 -0.041 0.000 1.204 186 W CA -1.580 55.739 57.345 -0.044 0.000 1.184 186 W CB 1.116 30.537 29.460 -0.064 0.000 1.421 186 W HN 0.610 nan 8.180 nan 0.000 0.544 187 P HA 0.278 nan 4.420 nan 0.000 0.277 187 P C -1.175 175.748 177.300 -0.629 0.000 1.276 187 P CA -0.154 61.979 63.100 -1.612 0.000 0.788 187 P CB 0.801 31.601 31.700 -1.500 0.000 1.114 188 N N -0.274 118.150 118.700 -0.459 0.000 2.446 188 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 188 N C -0.687 174.733 175.510 -0.151 0.000 0.975 188 N CA -0.416 52.520 53.050 -0.190 0.000 0.928 188 N CB 1.629 40.074 38.487 -0.070 0.000 1.160 188 N HN 0.094 nan 8.380 nan 0.000 0.495 189 V N 2.958 122.799 119.914 -0.121 0.000 2.461 189 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 189 V C 0.992 177.032 176.094 -0.090 0.000 1.047 189 V CA -0.621 61.619 62.300 -0.101 0.000 0.955 189 V CB 0.568 32.339 31.823 -0.088 0.000 0.988 189 V HN 0.468 nan 8.190 nan 0.000 0.471 190 R N 2.990 123.443 120.500 -0.078 0.000 2.623 190 R HA 0.190 4.530 4.340 -0.000 0.000 0.271 190 R C 1.595 177.813 176.300 -0.136 0.000 1.043 190 R CA 0.706 56.760 56.100 -0.077 0.000 1.083 190 R CB 0.363 30.641 30.300 -0.037 0.000 0.974 190 R HN 0.929 nan 8.270 nan 0.000 0.436 191 G N 1.237 109.891 108.800 -0.244 0.000 2.418 191 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 191 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 191 G C 1.168 175.993 174.900 -0.125 0.000 1.158 191 G CA 0.550 45.324 45.100 -0.544 0.000 0.771 191 G HN 0.406 nan 8.290 nan 0.000 0.545 192 V N 1.401 121.335 119.914 0.032 0.000 2.568 192 V HA -0.109 4.011 4.120 -0.000 0.000 0.253 192 V C 3.067 179.174 176.094 0.022 0.000 1.072 192 V CA 1.749 64.085 62.300 0.060 0.000 1.084 192 V CB -0.565 31.273 31.823 0.025 0.000 0.676 192 V HN 0.466 nan 8.190 nan 0.000 0.469 193 A N -1.208 121.607 122.820 -0.008 0.000 2.238 193 A HA 0.275 4.595 4.320 -0.000 0.000 0.208 193 A C 1.123 178.702 177.584 -0.008 0.000 1.177 193 A CA 0.373 52.404 52.037 -0.010 0.000 0.804 193 A CB -0.278 18.707 19.000 -0.026 0.000 0.823 193 A HN 0.517 nan 8.150 nan 0.000 0.482 194 M N -0.344 119.253 119.600 -0.005 0.000 2.649 194 M HA 0.295 4.775 4.480 -0.000 0.000 0.294 194 M C -0.339 175.980 176.300 0.032 0.000 1.206 194 M CA -0.870 54.436 55.300 0.009 0.000 0.928 194 M CB 0.375 32.981 32.600 0.011 0.000 1.571 194 M HN 0.035 nan 8.290 nan 0.000 0.501 195 N N 0.352 119.071 118.700 0.031 0.000 2.503 195 N HA 0.213 4.953 4.740 -0.000 0.000 0.267 195 N C 0.573 176.111 175.510 0.045 0.000 1.214 195 N CA 0.065 53.135 53.050 0.032 0.000 0.959 195 N CB 1.252 39.752 38.487 0.022 0.000 1.142 195 N HN 0.783 nan 8.380 nan 0.000 0.455 196 A N 1.483 124.326 122.820 0.038 0.000 1.948 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 196 A C 2.074 179.676 177.584 0.030 0.000 1.177 196 A CA 1.577 53.638 52.037 0.039 0.000 0.636 196 A CB -0.727 18.288 19.000 0.025 0.000 0.815 196 A HN 0.509 nan 8.150 nan 0.000 0.449 197 V N 0.091 120.018 119.914 0.022 0.000 2.720 197 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 197 V C 1.371 177.474 176.094 0.015 0.000 1.082 197 V CA 2.623 64.931 62.300 0.012 0.000 1.101 197 V CB -0.535 31.294 31.823 0.010 0.000 0.693 197 V HN 0.563 nan 8.190 nan 0.000 0.479 198 D N -1.863 118.559 120.400 0.036 0.000 2.366 198 D HA 0.173 4.813 4.640 -0.000 0.000 0.205 198 D C 0.375 176.734 176.300 0.098 0.000 1.022 198 D CA 0.458 54.489 54.000 0.052 0.000 0.868 198 D CB 0.403 41.235 40.800 0.053 0.000 0.953 198 D HN 0.690 nan 8.370 nan 0.000 0.514 199 H N -1.924 117.125 119.070 -0.036 0.000 3.068 199 H HA 0.200 4.756 4.556 -0.000 0.000 0.342 199 H C -2.204 173.081 175.328 -0.072 0.000 1.284 199 H CA -0.954 55.049 56.048 -0.074 0.000 1.181 199 H CB 2.105 31.828 29.762 -0.066 0.000 1.898 199 H HN -0.345 nan 8.280 nan 0.000 0.540 200 P HA -0.086 nan 4.420 nan 0.000 0.219 200 P C 0.569 177.969 177.300 0.168 0.000 1.146 200 P CA 1.445 64.403 63.100 -0.237 0.000 0.808 200 P CB 0.139 31.546 31.700 -0.488 0.000 0.779 201 F N -1.745 118.356 119.950 0.251 0.000 2.765 201 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 201 F C 1.779 177.618 175.800 0.065 0.000 1.111 201 F CA -0.837 57.260 58.000 0.162 0.000 1.359 201 F CB -0.043 39.079 39.000 0.203 0.000 1.097 201 F HN -0.115 nan 8.300 nan 0.000 0.577 202 G N 0.452 109.411 108.800 0.264 0.000 2.651 202 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 202 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 202 G C 0.293 175.230 174.900 0.062 0.000 1.216 202 G CA 0.389 45.566 45.100 0.129 0.000 0.913 202 G HN 0.471 nan 8.290 nan 0.000 0.535 203 G N -1.961 106.861 108.800 0.037 0.000 2.757 203 G HA2 0.543 4.503 3.960 -0.000 0.000 0.638 203 G HA3 0.543 4.503 3.960 -0.000 0.000 0.638 203 G C 0.506 175.412 174.900 0.011 0.000 1.344 203 G CA 0.386 45.499 45.100 0.022 0.000 0.855 203 G HN 2.907 nan 8.290 nan 0.000 0.537 204 G N -1.470 107.349 108.800 0.031 0.000 2.862 204 G HA2 0.452 4.412 3.960 -0.000 0.000 0.686 204 G HA3 0.452 4.412 3.960 -0.000 0.000 0.686 204 G C 1.655 176.611 174.900 0.093 0.000 1.134 204 G CA 0.587 45.732 45.100 0.076 0.000 0.791 204 G HN 2.491 nan 8.290 nan 0.000 0.592 205 G N 3.040 111.894 108.800 0.089 0.000 2.863 205 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 205 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 205 G C 1.194 176.136 174.900 0.069 0.000 1.315 205 G CA 1.883 47.020 45.100 0.061 0.000 0.796 205 G HN 1.497 nan 8.290 nan 0.000 0.669 206 R N 1.097 121.644 120.500 0.078 0.000 2.637 206 R HA 0.285 4.625 4.340 -0.000 0.000 0.269 206 R C -0.417 175.991 176.300 0.180 0.000 1.089 206 R CA -0.313 55.831 56.100 0.073 0.000 1.177 206 R CB 0.254 30.557 30.300 0.004 0.000 1.091 206 R HN 0.440 nan 8.270 nan 0.000 0.540 207 Q N 0.961 120.840 119.800 0.131 0.000 2.288 207 Q HA 0.262 4.602 4.340 -0.000 0.000 0.254 207 Q C -0.815 175.320 176.000 0.225 0.000 0.932 207 Q CA 0.069 55.954 55.803 0.136 0.000 0.902 207 Q CB 0.754 29.528 28.738 0.060 0.000 1.203 207 Q HN 0.916 nan 8.270 nan 0.000 0.415 208 H N -0.996 118.052 119.070 -0.036 0.000 2.947 208 H HA 0.234 4.790 4.556 -0.000 0.000 0.273 208 H C -3.056 172.203 175.328 -0.116 0.000 1.283 208 H CA -1.686 54.314 56.048 -0.080 0.000 1.490 208 H CB 0.294 30.018 29.762 -0.064 0.000 1.935 208 H HN 0.348 nan 8.280 nan 0.000 0.501 209 P HA 0.173 nan 4.420 nan 0.000 0.281 209 P C 0.594 177.677 177.300 -0.361 0.000 1.286 209 P CA 0.007 62.782 63.100 -0.542 0.000 0.772 209 P CB 1.117 32.147 31.700 -1.117 0.000 0.862 210 G N 3.208 111.821 108.800 -0.311 0.000 3.392 210 G HA2 0.103 4.062 3.960 -0.000 0.000 0.247 210 G HA3 0.103 4.062 3.960 -0.000 0.000 0.247 210 G C 0.242 175.115 174.900 -0.044 0.000 1.161 210 G CA 0.062 45.058 45.100 -0.174 0.000 1.739 210 G HN 0.535 nan 8.290 nan 0.000 0.619 211 K N -0.470 119.896 120.400 -0.057 0.000 2.736 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.290 211 K C -2.871 173.718 176.600 -0.019 0.000 1.033 211 K CA -1.309 54.981 56.287 0.005 0.000 0.852 211 K CB 1.962 34.513 32.500 0.084 0.000 1.494 211 K HN -0.069 nan 8.250 nan 0.000 0.378 212 P HA 0.140 nan 4.420 nan 0.000 0.275 212 P C -0.650 176.692 177.300 0.070 0.000 1.227 212 P CA -0.147 62.964 63.100 0.019 0.000 0.781 212 P CB 0.938 32.656 31.700 0.029 0.000 0.906 213 K N 0.436 120.870 120.400 0.056 0.000 2.296 213 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 213 K C 0.642 177.343 176.600 0.168 0.000 1.048 213 K CA 0.494 56.890 56.287 0.181 0.000 0.966 213 K CB -0.011 32.563 32.500 0.123 0.000 0.754 213 K HN 0.359 nan 8.250 nan 0.000 0.466 214 S N 1.839 117.597 115.700 0.095 0.000 2.443 214 S HA 0.097 4.567 4.470 -0.000 0.000 0.284 214 S C -0.192 174.448 174.600 0.067 0.000 1.206 214 S CA -0.306 57.937 58.200 0.073 0.000 1.074 214 S CB 0.030 63.259 63.200 0.048 0.000 0.963 214 S HN 0.115 nan 8.310 nan 0.000 0.501 215 I N 3.121 123.728 120.570 0.062 0.000 2.498 215 I HA 0.395 4.565 4.170 -0.000 0.000 0.301 215 I C 0.418 176.549 176.117 0.023 0.000 0.984 215 I CA -0.177 61.147 61.300 0.040 0.000 1.204 215 I CB 1.778 39.794 38.000 0.026 0.000 1.362 215 I HN 0.519 nan 8.210 nan 0.000 0.471 216 S N 5.453 121.162 115.700 0.014 0.000 2.572 216 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 216 S C 1.388 175.990 174.600 0.003 0.000 1.341 216 S CA -0.165 58.040 58.200 0.009 0.000 1.043 216 S CB 0.593 63.796 63.200 0.005 0.000 0.887 216 S HN 0.694 nan 8.310 nan 0.000 0.516 217 R N 2.450 122.953 120.500 0.004 0.000 2.127 217 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 217 R C 1.189 177.486 176.300 -0.004 0.000 1.134 217 R CA 1.350 57.451 56.100 0.001 0.000 0.975 217 R CB -0.836 29.466 30.300 0.003 0.000 0.865 217 R HN 0.699 nan 8.270 nan 0.000 0.447 218 N N 0.658 119.355 118.700 -0.004 0.000 2.515 218 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 218 N C 0.362 175.864 175.510 -0.013 0.000 1.109 218 N CA 0.401 53.446 53.050 -0.007 0.000 0.903 218 N CB -0.072 38.412 38.487 -0.005 0.000 0.969 218 N HN 0.099 nan 8.380 nan 0.000 0.450 219 A N 2.933 125.744 122.820 -0.015 0.000 2.531 219 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 219 A C -1.798 175.767 177.584 -0.031 0.000 1.062 219 A CA -0.681 51.341 52.037 -0.024 0.000 0.760 219 A CB -0.186 18.798 19.000 -0.028 0.000 0.995 219 A HN 0.063 nan 8.150 nan 0.000 0.501 220 P HA 0.275 nan 4.420 nan 0.000 0.276 220 P C -2.813 174.455 177.300 -0.053 0.000 1.244 220 P CA -1.580 61.496 63.100 -0.040 0.000 0.801 220 P CB 0.153 31.831 31.700 -0.038 0.000 1.006 221 P HA 0.063 nan 4.420 nan 0.000 0.267 221 P C 0.834 178.087 177.300 -0.078 0.000 1.205 221 P CA 0.904 63.966 63.100 -0.064 0.000 0.765 221 P CB 0.165 31.831 31.700 -0.057 0.000 0.828 222 G N 3.376 112.115 108.800 -0.103 0.000 2.316 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 222 G C 1.076 175.874 174.900 -0.171 0.000 0.999 222 G CA 0.168 45.193 45.100 -0.125 0.000 0.649 222 G HN 0.603 nan 8.290 nan 0.000 0.489 223 R N 0.714 121.127 120.500 -0.144 0.000 2.369 223 R HA 0.278 4.618 4.340 -0.000 0.000 0.210 223 R C 0.980 177.187 176.300 -0.155 0.000 0.881 223 R CA 0.357 56.363 56.100 -0.157 0.000 1.031 223 R CB 0.109 30.350 30.300 -0.099 0.000 1.184 223 R HN 0.137 nan 8.270 nan 0.000 0.581 224 K N 2.436 122.764 120.400 -0.119 0.000 2.127 224 K HA 0.109 4.429 4.320 -0.000 0.000 0.261 224 K C -0.794 175.740 176.600 -0.110 0.000 1.129 224 K CA -0.177 56.057 56.287 -0.089 0.000 0.993 224 K CB 0.299 32.765 32.500 -0.056 0.000 1.410 224 K HN 0.090 nan 8.250 nan 0.000 0.380 225 V N -0.322 119.502 119.914 -0.151 0.000 3.160 225 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 225 V C 0.301 176.349 176.094 -0.078 0.000 1.181 225 V CA 0.028 62.228 62.300 -0.165 0.000 1.047 225 V CB 1.115 32.707 31.823 -0.385 0.000 1.068 225 V HN 0.819 nan 8.190 nan 0.000 0.441 226 G N 1.317 110.140 108.800 0.039 0.000 2.488 226 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.237 226 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.237 226 G C -0.771 174.220 174.900 0.150 0.000 1.209 226 G CA 0.258 45.506 45.100 0.247 0.000 0.929 226 G HN 1.160 nan 8.290 nan 0.000 0.578 227 D N 1.698 122.186 120.400 0.147 0.000 2.422 227 D HA 0.411 5.051 4.640 -0.000 0.000 0.227 227 D C 0.790 177.130 176.300 0.066 0.000 1.190 227 D CA 0.001 54.056 54.000 0.092 0.000 0.905 227 D CB 0.263 41.112 40.800 0.082 0.000 1.034 227 D HN 0.518 nan 8.370 nan 0.000 0.507 228 I N 1.511 122.110 120.570 0.049 0.000 2.664 228 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 228 I C 1.240 177.374 176.117 0.028 0.000 1.154 228 I CA -0.081 61.237 61.300 0.031 0.000 1.402 228 I CB 0.208 38.221 38.000 0.021 0.000 1.395 228 I HN 0.423 nan 8.210 nan 0.000 0.545 229 A N 4.604 127.439 122.820 0.025 0.000 2.665 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.301 229 A C 0.911 178.509 177.584 0.023 0.000 1.509 229 A CA 0.795 52.844 52.037 0.021 0.000 0.789 229 A CB -2.095 16.914 19.000 0.015 0.000 1.024 229 A HN 0.937 nan 8.150 nan 0.000 0.460 230 S N -1.032 114.685 115.700 0.028 0.000 2.552 230 S HA 0.293 4.763 4.470 -0.000 0.000 0.289 230 S C 0.876 175.490 174.600 0.022 0.000 1.304 230 S CA 0.377 58.593 58.200 0.028 0.000 1.063 230 S CB 0.942 64.162 63.200 0.033 0.000 0.848 230 S HN 0.545 nan 8.310 nan 0.000 0.499 231 K N 2.020 122.432 120.400 0.019 0.000 2.305 231 K HA 0.056 4.376 4.320 -0.000 0.000 0.199 231 K C 0.837 177.447 176.600 0.016 0.000 1.047 231 K CA 0.697 56.993 56.287 0.016 0.000 0.976 231 K CB -0.090 32.418 32.500 0.014 0.000 0.765 231 K HN 0.887 nan 8.250 nan 0.000 0.474 232 R N -0.943 119.567 120.500 0.018 0.000 2.774 232 R HA 0.258 4.598 4.340 -0.000 0.000 0.279 232 R C -1.251 175.062 176.300 0.020 0.000 1.022 232 R CA -0.911 55.200 56.100 0.017 0.000 0.855 232 R CB 0.861 31.169 30.300 0.014 0.000 1.279 232 R HN -0.032 nan 8.270 nan 0.000 0.485 233 T N -2.270 112.296 114.554 0.019 0.000 2.838 233 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 233 T C 0.574 175.285 174.700 0.018 0.000 1.113 233 T CA -0.270 61.843 62.100 0.021 0.000 1.008 233 T CB 1.342 70.224 68.868 0.024 0.000 1.259 233 T HN 1.710 nan 8.240 nan 0.000 0.520 234 G N 0.713 109.524 108.800 0.018 0.000 2.693 234 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.226 234 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.226 234 G C 0.128 175.037 174.900 0.015 0.000 1.354 234 G CA 0.122 45.231 45.100 0.015 0.000 0.873 234 G HN 0.935 nan 8.290 nan 0.000 0.562 235 R N 0.072 120.580 120.500 0.013 0.000 2.369 235 R HA 0.306 4.646 4.340 -0.000 0.000 0.210 235 R C 1.821 178.127 176.300 0.011 0.000 0.881 235 R CA 0.402 56.509 56.100 0.013 0.000 1.031 235 R CB 0.437 30.745 30.300 0.013 0.000 1.184 235 R HN 0.865 nan 8.270 nan 0.000 0.581 236 G N 0.829 109.635 108.800 0.009 0.000 2.529 236 G HA2 0.344 4.304 3.960 -0.000 0.000 0.277 236 G HA3 0.344 4.304 3.960 -0.000 0.000 0.277 236 G C 0.358 175.263 174.900 0.008 0.000 1.383 236 G CA 0.220 45.325 45.100 0.008 0.000 1.050 236 G HN 0.338 nan 8.290 nan 0.000 0.526 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925