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 3i3y_1_C DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILNS DATA SEQUENCE ADGDNAIITT TAAADTFSLD EXIPHXADAV AGDILLQQGN FSLDKTRALF DATA SEQUENCE QYARSRGXTT VFNPSPVNPD FCHLWPLIDI AVVNESEAEL LQPYGVKTLV DATA SEQUENCE ITQGAAGAWL VQEGQRQFCP AVPAEALDTT GAGDTFLAVX LASALLRGVA DATA SEQUENCE PDALALAHAS RAAAITVSRR GTLSAFPGSR ELAALLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.881 176.870 0.019 0.000 1.165 -1 L CA 0.000 54.857 54.840 0.029 0.000 0.813 -1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 3 V N 5.106 124.975 119.914 -0.075 0.000 2.383 3 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 3 V C -0.836 175.196 176.094 -0.103 0.000 1.036 3 V CA -0.323 61.970 62.300 -0.012 0.000 0.889 3 V CB 0.926 32.748 31.823 -0.002 0.000 0.985 3 V HN 0.537 nan 8.190 nan 0.000 0.459 4 Y N 3.516 123.843 120.300 0.045 0.000 2.328 4 Y HA 0.562 5.111 4.550 -0.000 0.000 0.337 4 Y C 0.148 176.072 175.900 0.039 0.000 1.008 4 Y CA -0.625 57.502 58.100 0.045 0.000 1.129 4 Y CB 1.814 40.307 38.460 0.056 0.000 1.185 4 Y HN 0.359 nan 8.280 nan 0.000 0.476 5 V N 3.248 123.248 119.914 0.143 0.000 2.378 5 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 5 V C -0.146 176.002 176.094 0.089 0.000 1.016 5 V CA -0.712 61.644 62.300 0.094 0.000 0.840 5 V CB 1.695 33.547 31.823 0.048 0.000 0.994 5 V HN 0.765 nan 8.190 nan 0.000 0.431 6 T N 4.617 119.215 114.554 0.073 0.000 2.929 6 T HA 0.704 5.054 4.350 -0.000 0.000 0.331 6 T C 0.395 175.147 174.700 0.086 0.000 1.120 6 T CA 0.352 62.510 62.100 0.097 0.000 0.973 6 T CB 0.474 69.381 68.868 0.064 0.000 1.036 6 T HN 1.028 nan 8.240 nan 0.000 0.502 7 G N 3.197 112.027 108.800 0.049 0.000 2.871 7 G HA2 0.519 4.479 3.960 -0.000 0.000 0.282 7 G HA3 0.519 4.479 3.960 -0.000 0.000 0.282 7 G C -1.181 173.688 174.900 -0.052 0.000 1.212 7 G CA -0.904 44.100 45.100 -0.159 0.000 0.812 7 G HN 0.713 nan 8.290 nan 0.000 0.547 8 N N -1.797 116.848 118.700 -0.092 0.000 2.531 8 N HA 0.750 5.489 4.740 -0.000 0.000 0.290 8 N C -1.285 174.232 175.510 0.012 0.000 1.257 8 N CA -0.898 52.149 53.050 -0.005 0.000 0.863 8 N CB 2.968 41.434 38.487 -0.034 0.000 1.320 8 N HN 0.581 nan 8.380 nan 0.000 0.538 9 I N 0.317 120.904 120.570 0.029 0.000 2.656 9 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 9 I C -1.021 175.098 176.117 0.003 0.000 1.144 9 I CA -0.145 61.163 61.300 0.014 0.000 1.038 9 I CB 2.100 40.115 38.000 0.025 0.000 1.244 9 I HN 1.015 nan 8.210 nan 0.000 0.420 10 T N 3.162 117.702 114.554 -0.024 0.000 2.669 10 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 10 T C -1.243 173.404 174.700 -0.088 0.000 1.019 10 T CA -0.713 61.371 62.100 -0.027 0.000 1.039 10 T CB 1.687 70.551 68.868 -0.007 0.000 1.374 10 T HN 0.258 nan 8.240 nan 0.000 0.523 11 V N 2.120 122.002 119.914 -0.054 0.000 2.380 11 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 11 V C -1.145 174.954 176.094 0.008 0.000 1.015 11 V CA -0.849 61.402 62.300 -0.083 0.000 0.834 11 V CB 1.246 33.094 31.823 0.042 0.000 1.009 11 V HN 0.874 nan 8.190 nan 0.000 0.428 12 D N 3.692 124.086 120.400 -0.009 0.000 2.256 12 D HA 0.345 4.985 4.640 -0.000 0.000 0.250 12 D C -0.075 176.284 176.300 0.098 0.000 1.093 12 D CA 0.038 54.063 54.000 0.042 0.000 0.882 12 D CB 2.129 42.939 40.800 0.017 0.000 1.185 12 D HN 0.624 nan 8.370 nan 0.000 0.437 13 E N 0.853 121.142 120.200 0.148 0.000 2.220 13 E HA 0.267 4.617 4.350 -0.000 0.000 0.256 13 E C -1.165 175.608 176.600 0.288 0.000 0.881 13 E CA -0.594 55.933 56.400 0.212 0.000 0.766 13 E CB 0.951 30.827 29.700 0.294 0.000 1.187 13 E HN 0.145 nan 8.360 nan 0.000 0.419 14 T N 4.086 118.756 114.554 0.193 0.000 2.767 14 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 14 T C -1.121 173.705 174.700 0.211 0.000 0.963 14 T CA -0.327 61.903 62.100 0.217 0.000 1.019 14 T CB 0.236 69.166 68.868 0.103 0.000 0.923 14 T HN 0.298 nan 8.240 nan 0.000 0.468 15 W N 1.922 123.221 121.300 -0.002 0.000 2.529 15 W HA 0.566 5.225 4.660 -0.000 0.000 0.321 15 W C 0.417 176.934 176.519 -0.003 0.000 1.047 15 W CA -0.805 56.534 57.345 -0.009 0.000 1.216 15 W CB 1.310 30.759 29.460 -0.018 0.000 1.357 15 W HN 0.450 nan 8.180 nan 0.000 0.489 16 S N 4.994 120.790 115.700 0.159 0.000 2.438 16 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 16 S C -0.494 174.188 174.600 0.136 0.000 1.141 16 S CA -0.504 57.764 58.200 0.114 0.000 1.080 16 S CB -0.418 62.817 63.200 0.058 0.000 0.978 16 S HN 0.380 nan 8.310 nan 0.000 0.479 17 I N 2.232 122.877 120.570 0.126 0.000 3.074 17 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 17 I C -2.525 173.644 176.117 0.087 0.000 1.153 17 I CA -2.917 58.456 61.300 0.120 0.000 0.993 17 I CB 1.571 39.643 38.000 0.119 0.000 1.237 17 I HN 0.260 nan 8.210 nan 0.000 0.443 18 P HA -0.000 nan 4.420 nan 0.000 0.215 18 P C -0.430 176.898 177.300 0.047 0.000 1.157 18 P CA 1.426 64.562 63.100 0.060 0.000 0.863 18 P CB 0.159 31.894 31.700 0.058 0.000 0.787 19 D N -2.775 117.652 120.400 0.045 0.000 2.653 19 D HA 0.209 4.849 4.640 -0.000 0.000 0.258 19 D C -1.239 175.078 176.300 0.028 0.000 1.252 19 D CA -0.901 53.119 54.000 0.032 0.000 0.777 19 D CB 0.813 41.628 40.800 0.025 0.000 1.339 19 D HN -0.232 nan 8.370 nan 0.000 0.422 20 I N -0.283 120.297 120.570 0.017 0.000 2.618 20 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 20 I C -2.105 174.013 176.117 0.002 0.000 1.146 20 I CA -1.320 59.983 61.300 0.005 0.000 1.425 20 I CB -0.704 37.293 38.000 -0.004 0.000 1.383 20 I HN 0.094 nan 8.210 nan 0.000 0.562 21 P HA 0.124 nan 4.420 nan 0.000 0.266 21 P C -0.672 176.624 177.300 -0.008 0.000 1.193 21 P CA -0.163 62.935 63.100 -0.004 0.000 0.770 21 P CB 0.384 32.075 31.700 -0.014 0.000 0.836 22 K N 2.299 122.697 120.400 -0.003 0.000 2.138 22 K HA 0.178 4.498 4.320 -0.000 0.000 0.263 22 K C 0.157 176.753 176.600 -0.007 0.000 0.965 22 K CA -0.855 55.430 56.287 -0.005 0.000 0.868 22 K CB 1.145 33.645 32.500 -0.000 0.000 1.083 22 K HN 0.463 nan 8.250 nan 0.000 0.443 23 K N 0.797 121.191 120.400 -0.010 0.000 2.530 23 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 23 K C 0.760 177.356 176.600 -0.007 0.000 1.004 23 K CA 0.822 57.102 56.287 -0.011 0.000 1.071 23 K CB -0.088 32.405 32.500 -0.011 0.000 0.876 23 K HN 0.876 nan 8.250 nan 0.000 0.487 24 G N 1.263 110.060 108.800 -0.007 0.000 2.308 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 24 G C 0.264 175.164 174.900 0.001 0.000 1.032 24 G CA -0.081 45.018 45.100 -0.002 0.000 0.623 24 G HN 1.059 nan 8.290 nan 0.000 0.506 25 A N 0.126 122.947 122.820 0.001 0.000 2.322 25 A HA 0.770 5.090 4.320 -0.000 0.000 0.269 25 A C 0.410 177.999 177.584 0.008 0.000 1.094 25 A CA 0.967 53.008 52.037 0.007 0.000 0.807 25 A CB 0.821 19.826 19.000 0.008 0.000 1.047 25 A HN 1.088 nan 8.150 nan 0.000 0.487 26 S N 0.138 115.849 115.700 0.018 0.000 2.532 26 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 26 S C -0.385 174.241 174.600 0.043 0.000 1.105 26 S CA -0.352 57.864 58.200 0.026 0.000 1.018 26 S CB 0.901 64.118 63.200 0.028 0.000 1.021 26 S HN 0.825 nan 8.310 nan 0.000 0.483 27 I N -0.461 120.142 120.570 0.055 0.000 3.174 27 I HA 0.600 4.770 4.170 -0.000 0.000 0.313 27 I C -0.805 175.391 176.117 0.131 0.000 1.155 27 I CA -0.949 60.404 61.300 0.089 0.000 0.977 27 I CB 1.822 39.867 38.000 0.075 0.000 1.248 27 I HN 0.564 nan 8.210 nan 0.000 0.453 28 H N 1.012 120.121 119.070 0.066 0.000 2.467 28 H HA 0.753 5.309 4.556 -0.000 0.000 0.331 28 H C -0.883 174.512 175.328 0.111 0.000 1.120 28 H CA -0.089 56.008 56.048 0.081 0.000 1.270 28 H CB 1.881 31.673 29.762 0.051 0.000 1.466 28 H HN 0.992 nan 8.280 nan 0.000 0.504 29 G N 1.955 110.588 108.800 -0.278 0.000 2.733 29 G HA2 0.514 4.474 3.960 -0.000 0.000 0.288 29 G HA3 0.514 4.474 3.960 -0.000 0.000 0.288 29 G C -1.649 173.108 174.900 -0.237 0.000 1.373 29 G CA -0.552 44.541 45.100 -0.011 0.000 0.895 29 G HN 0.512 nan 8.290 nan 0.000 0.479 30 V N 0.333 120.176 119.914 -0.117 0.000 2.623 30 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 30 V C -0.254 175.623 176.094 -0.361 0.000 1.054 30 V CA -1.110 61.059 62.300 -0.219 0.000 0.882 30 V CB 1.817 33.610 31.823 -0.051 0.000 1.002 30 V HN 0.685 nan 8.190 nan 0.000 0.424 31 K N 2.096 122.134 120.400 -0.603 0.000 2.349 31 K HA 0.345 4.665 4.320 -0.000 0.000 0.289 31 K C 0.365 176.776 176.600 -0.316 0.000 1.064 31 K CA -0.027 55.849 56.287 -0.685 0.000 0.947 31 K CB 1.590 33.609 32.500 -0.803 0.000 1.007 31 K HN 0.548 nan 8.250 nan 0.000 0.478 32 V N 2.177 121.971 119.914 -0.200 0.000 3.645 32 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 32 V C -0.642 175.415 176.094 -0.061 0.000 1.356 32 V CA 0.633 62.872 62.300 -0.101 0.000 1.051 32 V CB 0.610 32.400 31.823 -0.054 0.000 0.828 32 V HN 0.826 nan 8.190 nan 0.000 0.441 33 S N -0.044 115.627 115.700 -0.049 0.000 2.542 33 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 33 S C -1.497 173.127 174.600 0.040 0.000 1.148 33 S CA -0.749 57.450 58.200 -0.001 0.000 0.886 33 S CB 2.072 65.277 63.200 0.008 0.000 1.109 33 S HN 0.141 nan 8.310 nan 0.000 0.458 34 Q N 1.392 121.248 119.800 0.092 0.000 2.337 34 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 34 Q C -1.672 174.497 176.000 0.281 0.000 1.043 34 Q CA -0.327 55.600 55.803 0.208 0.000 0.794 34 Q CB 2.290 31.170 28.738 0.236 0.000 1.281 34 Q HN 0.866 nan 8.270 nan 0.000 0.446 35 D N 1.069 121.573 120.400 0.174 0.000 2.653 35 D HA 0.318 4.958 4.640 -0.000 0.000 0.258 35 D C -0.934 175.196 176.300 -0.283 0.000 1.252 35 D CA -0.564 53.425 54.000 -0.019 0.000 0.777 35 D CB 1.498 42.271 40.800 -0.045 0.000 1.339 35 D HN 0.253 nan 8.370 nan 0.000 0.422 36 I N 1.558 121.862 120.570 -0.444 0.000 2.529 36 I HA 0.574 4.744 4.170 -0.000 0.000 0.284 36 I C 1.321 177.312 176.117 -0.210 0.000 1.082 36 I CA 0.229 61.268 61.300 -0.435 0.000 1.406 36 I CB 0.133 37.860 38.000 -0.454 0.000 1.405 36 I HN 0.503 nan 8.210 nan 0.000 0.548 37 G N 2.931 111.652 108.800 -0.132 0.000 2.896 37 G HA2 0.725 4.685 3.960 -0.000 0.000 0.247 37 G HA3 0.725 4.685 3.960 -0.000 0.000 0.247 37 G C -0.480 174.420 174.900 0.000 0.000 1.187 37 G CA -0.174 44.907 45.100 -0.033 0.000 0.837 37 G HN 1.071 nan 8.290 nan 0.000 0.559 38 G N -0.928 107.887 108.800 0.024 0.000 2.906 38 G HA2 0.168 4.127 3.960 -0.000 0.000 0.686 38 G HA3 0.168 4.127 3.960 -0.000 0.000 0.686 38 G C 0.179 175.096 174.900 0.028 0.000 1.170 38 G CA 0.442 45.551 45.100 0.015 0.000 0.775 38 G HN 0.759 nan 8.290 nan 0.000 0.630 39 K N 1.162 121.565 120.400 0.005 0.000 2.032 39 K HA -0.018 4.302 4.320 -0.000 0.000 0.209 39 K C 2.797 179.391 176.600 -0.010 0.000 1.048 39 K CA 2.923 59.210 56.287 -0.000 0.000 0.927 39 K CB -0.663 31.821 32.500 -0.027 0.000 0.712 39 K HN 0.853 nan 8.250 nan 0.000 0.441 40 G N -0.115 108.666 108.800 -0.032 0.000 2.433 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 40 G C 1.623 176.524 174.900 0.002 0.000 1.186 40 G CA 1.050 46.136 45.100 -0.024 0.000 0.779 40 G HN 0.397 nan 8.290 nan 0.000 0.543 41 A N 1.450 124.278 122.820 0.015 0.000 1.883 41 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 41 A C 2.312 179.922 177.584 0.042 0.000 1.186 41 A CA 2.100 54.154 52.037 0.028 0.000 0.624 41 A CB -0.594 18.422 19.000 0.027 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.444 42 N N 0.044 118.787 118.700 0.072 0.000 2.069 42 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 42 N C 1.899 177.338 175.510 -0.118 0.000 1.031 42 N CA 1.904 54.996 53.050 0.071 0.000 0.852 42 N CB -0.599 37.973 38.487 0.141 0.000 1.018 42 N HN 0.704 nan 8.380 nan 0.000 0.423 43 Q N 0.110 119.865 119.800 -0.075 0.000 2.119 43 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 43 Q C 2.105 178.062 176.000 -0.072 0.000 0.972 43 Q CA 1.344 57.093 55.803 -0.089 0.000 0.847 43 Q CB -0.118 28.599 28.738 -0.035 0.000 0.903 43 Q HN 0.411 nan 8.270 nan 0.000 0.433 44 A N 1.041 123.838 122.820 -0.038 0.000 1.873 44 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 44 A C 2.051 179.612 177.584 -0.040 0.000 1.186 44 A CA 1.076 53.095 52.037 -0.029 0.000 0.616 44 A CB -0.616 18.379 19.000 -0.008 0.000 0.823 44 A HN 0.280 nan 8.150 nan 0.000 0.442 45 I N -0.345 120.206 120.570 -0.031 0.000 2.179 45 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 45 I C 2.337 178.420 176.117 -0.057 0.000 1.088 45 I CA 1.464 62.753 61.300 -0.018 0.000 1.357 45 I CB -0.333 37.693 38.000 0.042 0.000 1.051 45 I HN 0.309 nan 8.210 nan 0.000 0.409 46 I N -0.088 120.397 120.570 -0.142 0.000 2.226 46 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 46 I C 2.436 178.481 176.117 -0.119 0.000 1.100 46 I CA 1.039 62.227 61.300 -0.187 0.000 1.374 46 I CB -0.204 37.580 38.000 -0.360 0.000 1.057 46 I HN 0.196 nan 8.210 nan 0.000 0.413 47 L N 0.786 121.950 121.223 -0.100 0.000 1.989 47 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 47 L C 2.929 179.763 176.870 -0.059 0.000 1.071 47 L CA 2.419 57.216 54.840 -0.072 0.000 0.749 47 L CB -0.982 41.044 42.059 -0.055 0.000 0.890 47 L HN 0.391 nan 8.230 nan 0.000 0.431 48 S N -1.046 114.623 115.700 -0.051 0.000 2.382 48 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 48 S C 2.149 176.728 174.600 -0.035 0.000 1.027 48 S CA 1.072 59.248 58.200 -0.041 0.000 0.991 48 S CB -0.542 62.638 63.200 -0.033 0.000 0.823 48 S HN 0.394 nan 8.310 nan 0.000 0.469 49 R N -0.375 120.104 120.500 -0.036 0.000 2.280 49 R HA 0.193 4.533 4.340 -0.000 0.000 0.207 49 R C 1.472 177.748 176.300 -0.040 0.000 1.043 49 R CA 0.881 56.965 56.100 -0.028 0.000 1.006 49 R CB -0.513 29.777 30.300 -0.017 0.000 0.885 49 R HN 0.478 nan 8.270 nan 0.000 0.467 50 C N -0.884 118.385 119.300 -0.052 0.000 2.697 50 C HA 0.309 4.769 4.460 -0.000 0.000 0.267 50 C C 1.555 176.515 174.990 -0.050 0.000 1.278 50 C CA 0.507 59.489 59.018 -0.060 0.000 1.708 50 C CB -0.215 27.482 27.740 -0.072 0.000 1.860 50 C HN 0.782 nan 8.230 nan 0.000 0.589 51 G N 0.681 109.457 108.800 -0.041 0.000 2.176 51 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 51 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 51 G C -0.030 174.850 174.900 -0.034 0.000 0.986 51 G CA -0.317 44.763 45.100 -0.035 0.000 0.643 51 G HN 0.362 nan 8.290 nan 0.000 0.522 52 I N 1.765 122.313 120.570 -0.038 0.000 2.471 52 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 52 I C 0.933 177.023 176.117 -0.044 0.000 1.079 52 I CA -0.752 60.526 61.300 -0.037 0.000 1.398 52 I CB 0.728 38.706 38.000 -0.036 0.000 1.403 52 I HN 0.249 nan 8.210 nan 0.000 0.530 53 E N 4.370 124.543 120.200 -0.045 0.000 2.493 53 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 53 E C -0.738 175.805 176.600 -0.094 0.000 0.999 53 E CA 0.629 56.991 56.400 -0.063 0.000 0.934 53 E CB 0.458 30.124 29.700 -0.058 0.000 0.940 53 E HN 0.585 nan 8.360 nan 0.000 0.473 54 T N 4.966 119.457 114.554 -0.105 0.000 2.912 54 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 54 T C -0.625 173.985 174.700 -0.150 0.000 1.052 54 T CA -0.848 61.177 62.100 -0.125 0.000 0.996 54 T CB 1.288 70.111 68.868 -0.074 0.000 1.070 54 T HN 0.340 nan 8.240 nan 0.000 0.465 55 R N 1.449 121.831 120.500 -0.198 0.000 2.532 55 R HA 0.544 4.884 4.340 -0.000 0.000 0.297 55 R C -1.572 174.699 176.300 -0.048 0.000 0.984 55 R CA -0.946 55.061 56.100 -0.153 0.000 0.884 55 R CB 2.056 32.190 30.300 -0.277 0.000 1.182 55 R HN 0.365 nan 8.270 nan 0.000 0.442 56 L N 4.988 126.207 121.223 -0.006 0.000 2.272 56 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 56 L C -0.940 175.966 176.870 0.061 0.000 1.032 56 L CA -0.163 54.697 54.840 0.033 0.000 0.810 56 L CB 1.098 43.173 42.059 0.026 0.000 1.205 56 L HN 0.580 nan 8.230 nan 0.000 0.422 57 I N 6.083 126.707 120.570 0.091 0.000 2.330 57 I HA 0.723 4.893 4.170 -0.000 0.000 0.286 57 I C -0.100 176.124 176.117 0.178 0.000 1.025 57 I CA -0.289 61.082 61.300 0.118 0.000 1.197 57 I CB 0.990 39.036 38.000 0.076 0.000 1.358 57 I HN 0.810 nan 8.210 nan 0.000 0.467 58 A N 4.820 127.823 122.820 0.304 0.000 2.612 58 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 58 A C -1.272 176.561 177.584 0.414 0.000 1.075 58 A CA -0.622 51.619 52.037 0.339 0.000 0.680 58 A CB 1.551 20.659 19.000 0.180 0.000 1.279 58 A HN 0.686 nan 8.150 nan 0.000 0.411 59 A N 0.626 123.660 122.820 0.357 0.000 2.312 59 A HA 0.842 5.162 4.320 -0.000 0.000 0.326 59 A C 0.309 177.975 177.584 0.137 0.000 1.172 59 A CA 0.257 52.391 52.037 0.161 0.000 0.821 59 A CB 0.347 19.172 19.000 -0.291 0.000 1.166 59 A HN 1.942 nan 8.150 nan 0.000 0.493 60 T N -0.299 114.386 114.554 0.217 0.000 2.908 60 T HA 0.772 5.121 4.350 -0.000 0.000 0.290 60 T C 0.308 175.149 174.700 0.235 0.000 1.034 60 T CA -0.076 62.129 62.100 0.175 0.000 1.010 60 T CB 1.706 70.662 68.868 0.146 0.000 1.068 60 T HN 1.127 nan 8.240 nan 0.000 0.481 61 G N 0.679 109.570 108.800 0.152 0.000 2.552 61 G HA2 0.437 4.397 3.960 -0.000 0.000 0.318 61 G HA3 0.437 4.397 3.960 -0.000 0.000 0.318 61 G C 0.199 175.117 174.900 0.031 0.000 1.240 61 G CA -1.048 44.136 45.100 0.141 0.000 1.002 61 G HN 0.858 nan 8.290 nan 0.000 0.493 62 N N 0.245 118.942 118.700 -0.005 0.000 2.843 62 N HA 0.108 4.848 4.740 -0.000 0.000 0.284 62 N C -0.726 174.727 175.510 -0.096 0.000 1.274 62 N CA -0.341 52.599 53.050 -0.182 0.000 1.045 62 N CB 0.440 38.899 38.487 -0.048 0.000 1.370 62 N HN 0.240 nan 8.380 nan 0.000 0.525 63 D N -0.814 119.565 120.400 -0.035 0.000 2.388 63 D HA 0.195 4.835 4.640 -0.000 0.000 0.254 63 D C 1.116 177.439 176.300 0.038 0.000 1.111 63 D CA -0.462 53.567 54.000 0.049 0.000 0.993 63 D CB 1.323 42.194 40.800 0.118 0.000 1.118 63 D HN 0.212 nan 8.370 nan 0.000 0.502 64 S N 0.570 116.313 115.700 0.071 0.000 2.436 64 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 64 S C 1.387 176.074 174.600 0.146 0.000 1.014 64 S CA 0.483 58.723 58.200 0.067 0.000 0.950 64 S CB -0.097 63.128 63.200 0.042 0.000 0.784 64 S HN 0.347 nan 8.310 nan 0.000 0.504 65 N N 2.322 121.133 118.700 0.184 0.000 2.188 65 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 65 N C 1.907 177.545 175.510 0.213 0.000 1.018 65 N CA 1.319 54.545 53.050 0.293 0.000 0.858 65 N CB -1.156 37.474 38.487 0.238 0.000 0.989 65 N HN 0.606 nan 8.380 nan 0.000 0.426 66 G N 0.646 109.518 108.800 0.120 0.000 2.446 66 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 66 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 66 G C 1.637 176.575 174.900 0.064 0.000 1.168 66 G CA 1.259 46.397 45.100 0.064 0.000 0.771 66 G HN 0.439 nan 8.290 nan 0.000 0.551 67 A N -0.218 122.641 122.820 0.065 0.000 1.898 67 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 67 A C 2.151 179.843 177.584 0.181 0.000 1.181 67 A CA 1.671 53.755 52.037 0.079 0.000 0.620 67 A CB -0.712 18.319 19.000 0.051 0.000 0.819 67 A HN 0.530 nan 8.150 nan 0.000 0.442 68 W N 0.886 122.186 121.300 -0.001 0.000 2.335 68 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 68 W C 1.821 178.349 176.519 0.015 0.000 1.213 68 W CA 1.559 58.907 57.345 0.006 0.000 1.274 68 W CB -0.820 28.644 29.460 0.007 0.000 1.148 68 W HN 0.316 nan 8.180 nan 0.000 0.498 69 I N 0.537 121.110 120.570 0.006 0.000 2.127 69 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 69 I C 2.728 178.822 176.117 -0.039 0.000 1.075 69 I CA 1.891 63.106 61.300 -0.142 0.000 1.334 69 I CB -0.644 37.306 38.000 -0.082 0.000 1.040 69 I HN -0.089 nan 8.210 nan 0.000 0.405 70 R N 0.115 120.633 120.500 0.029 0.000 2.105 70 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 70 R C 2.285 178.614 176.300 0.048 0.000 1.135 70 R CA 1.558 57.684 56.100 0.044 0.000 0.967 70 R CB -0.419 29.920 30.300 0.065 0.000 0.861 70 R HN 0.505 nan 8.270 nan 0.000 0.442 71 Q N 0.574 120.420 119.800 0.076 0.000 2.079 71 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 71 Q C 1.923 177.967 176.000 0.073 0.000 0.974 71 Q CA 1.461 57.318 55.803 0.089 0.000 0.840 71 Q CB 0.177 28.999 28.738 0.140 0.000 0.898 71 Q HN 0.191 nan 8.270 nan 0.000 0.430 72 Q N 0.116 119.947 119.800 0.052 0.000 2.046 72 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 72 Q C 1.914 177.917 176.000 0.005 0.000 0.975 72 Q CA 1.210 57.023 55.803 0.017 0.000 0.836 72 Q CB -0.061 28.627 28.738 -0.083 0.000 0.896 72 Q HN 0.402 nan 8.270 nan 0.000 0.428 73 I N 0.785 121.350 120.570 -0.007 0.000 2.423 73 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 73 I C 1.987 178.113 176.117 0.015 0.000 1.151 73 I CA 1.379 62.681 61.300 0.003 0.000 1.421 73 I CB -0.913 37.090 38.000 0.004 0.000 1.079 73 I HN 0.282 nan 8.210 nan 0.000 0.431 74 K N 1.072 121.486 120.400 0.023 0.000 2.280 74 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 74 K C 1.364 177.978 176.600 0.023 0.000 1.047 74 K CA 1.004 57.306 56.287 0.025 0.000 0.942 74 K CB 0.118 32.638 32.500 0.033 0.000 0.739 74 K HN 0.293 nan 8.250 nan 0.000 0.457 75 N N 0.944 119.659 118.700 0.026 0.000 2.398 75 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 75 N C -0.552 174.971 175.510 0.021 0.000 1.122 75 N CA 0.496 53.561 53.050 0.025 0.000 0.866 75 N CB 0.399 38.905 38.487 0.032 0.000 0.970 75 N HN 0.178 nan 8.380 nan 0.000 0.462 76 E N 0.756 120.967 120.200 0.018 0.000 2.214 76 E HA 0.235 4.585 4.350 -0.000 0.000 0.274 76 E C -1.915 174.689 176.600 0.007 0.000 0.977 76 E CA -1.931 54.478 56.400 0.015 0.000 0.827 76 E CB 1.334 31.045 29.700 0.018 0.000 1.130 76 E HN 0.010 nan 8.360 nan 0.000 0.394 77 P HA 0.085 nan 4.420 nan 0.000 0.246 77 P C -0.319 176.973 177.300 -0.013 0.000 1.686 77 P CA 0.085 63.182 63.100 -0.006 0.000 0.867 77 P CB -0.054 31.641 31.700 -0.008 0.000 1.733 81 L N 6.509 127.712 121.223 -0.034 0.000 2.381 81 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 81 L C -2.247 174.543 176.870 -0.134 0.000 0.997 81 L CA -1.607 53.134 54.840 -0.165 0.000 0.818 81 L CB 2.506 44.372 42.059 -0.322 0.000 1.310 81 L HN 0.465 nan 8.230 nan 0.000 0.416 82 P HA 0.120 nan 4.420 nan 0.000 0.279 82 P C -0.647 176.609 177.300 -0.073 0.000 1.282 82 P CA -0.321 62.670 63.100 -0.180 0.000 0.788 82 P CB 1.275 32.919 31.700 -0.093 0.000 1.139 83 D N -0.494 119.877 120.400 -0.048 0.000 2.123 83 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 83 D C 1.395 177.658 176.300 -0.062 0.000 0.976 83 D CA 1.009 54.989 54.000 -0.033 0.000 0.831 83 D CB -0.601 40.185 40.800 -0.024 0.000 0.974 83 D HN 0.478 nan 8.370 nan 0.000 0.469 84 G N -0.032 108.674 108.800 -0.156 0.000 2.634 84 G HA2 0.288 4.248 3.960 -0.000 0.000 0.255 84 G HA3 0.288 4.248 3.960 -0.000 0.000 0.255 84 G C -0.296 174.423 174.900 -0.302 0.000 1.205 84 G CA -0.281 44.637 45.100 -0.304 0.000 0.884 84 G HN 0.286 nan 8.290 nan 0.000 0.549 85 H N -2.118 116.822 119.070 -0.216 0.000 2.858 85 H HA 0.765 5.321 4.556 -0.000 0.000 0.318 85 H C -1.344 173.814 175.328 -0.283 0.000 1.419 85 H CA -1.281 54.697 56.048 -0.117 0.000 1.373 85 H CB 1.139 30.906 29.762 0.009 0.000 1.915 85 H HN 0.333 nan 8.280 nan 0.000 0.704 86 F N -0.592 119.414 119.950 0.094 0.000 2.561 86 F HA 0.287 4.814 4.527 -0.000 0.000 0.321 86 F C 0.120 175.965 175.800 0.075 0.000 1.065 86 F CA -1.258 56.753 58.000 0.019 0.000 0.934 86 F CB 1.531 40.508 39.000 -0.039 0.000 1.215 86 F HN 0.784 nan 8.300 nan 0.000 0.471 87 N N 2.136 120.963 118.700 0.211 0.000 2.555 87 N HA 0.350 5.090 4.740 -0.000 0.000 0.244 87 N C -1.027 174.515 175.510 0.053 0.000 1.114 87 N CA -0.434 52.678 53.050 0.104 0.000 0.963 87 N CB 0.536 39.056 38.487 0.054 0.000 1.276 87 N HN 0.448 nan 8.380 nan 0.000 0.510 88 Q N 0.980 120.790 119.800 0.017 0.000 2.687 88 Q HA 0.211 4.551 4.340 -0.000 0.000 0.295 88 Q C -1.179 174.773 176.000 -0.080 0.000 0.920 88 Q CA -0.671 55.107 55.803 -0.041 0.000 0.766 88 Q CB 1.423 30.178 28.738 0.028 0.000 1.467 88 Q HN 0.624 nan 8.270 nan 0.000 0.415 89 H N 0.387 119.489 119.070 0.054 0.000 2.582 89 H HA 0.274 4.830 4.556 -0.000 0.000 0.345 89 H C -0.106 175.253 175.328 0.051 0.000 1.104 89 H CA 0.125 56.203 56.048 0.051 0.000 1.390 89 H CB 1.082 30.870 29.762 0.044 0.000 1.461 89 H HN 0.372 nan 8.280 nan 0.000 0.551 90 S N 2.687 118.493 115.700 0.178 0.000 2.549 90 S HA -0.029 4.441 4.470 -0.000 0.000 0.286 90 S C 0.141 174.805 174.600 0.107 0.000 1.314 90 S CA -0.625 57.647 58.200 0.120 0.000 1.062 90 S CB 0.241 63.505 63.200 0.106 0.000 0.865 90 S HN 0.465 nan 8.310 nan 0.000 0.498 91 D N 2.477 122.923 120.400 0.077 0.000 2.449 91 D HA 0.210 4.850 4.640 -0.000 0.000 0.236 91 D C 0.663 176.993 176.300 0.050 0.000 1.149 91 D CA 0.605 54.641 54.000 0.059 0.000 0.878 91 D CB 0.521 41.348 40.800 0.045 0.000 1.198 91 D HN 0.631 nan 8.370 nan 0.000 0.446 92 T N -2.210 112.369 114.554 0.042 0.000 2.864 92 T HA 0.675 5.025 4.350 -0.000 0.000 0.299 92 T C -0.509 174.208 174.700 0.029 0.000 1.166 92 T CA -0.893 61.232 62.100 0.041 0.000 1.007 92 T CB 1.632 70.533 68.868 0.056 0.000 1.219 92 T HN 0.107 nan 8.240 nan 0.000 0.506 93 S N 0.606 116.327 115.700 0.035 0.000 2.536 93 S HA 0.680 5.150 4.470 -0.000 0.000 0.287 93 S C -1.034 173.590 174.600 0.041 0.000 1.101 93 S CA -0.834 57.382 58.200 0.026 0.000 0.950 93 S CB 1.032 64.246 63.200 0.024 0.000 1.056 93 S HN 0.682 nan 8.310 nan 0.000 0.481 94 I N 3.232 123.803 120.570 0.002 0.000 2.339 94 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 94 I C -0.657 175.456 176.117 -0.008 0.000 0.994 94 I CA -0.539 60.745 61.300 -0.028 0.000 1.191 94 I CB 1.091 38.980 38.000 -0.185 0.000 1.343 94 I HN 0.581 nan 8.210 nan 0.000 0.458 95 I N 6.755 127.367 120.570 0.071 0.000 2.359 95 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 95 I C -0.453 175.722 176.117 0.095 0.000 1.018 95 I CA -0.744 60.598 61.300 0.069 0.000 1.173 95 I CB 1.327 39.378 38.000 0.085 0.000 1.326 95 I HN 0.127 nan 8.210 nan 0.000 0.462 96 L N 5.638 126.885 121.223 0.040 0.000 2.295 96 L HA 0.225 4.565 4.340 -0.000 0.000 0.288 96 L C 0.086 176.997 176.870 0.068 0.000 1.079 96 L CA 0.121 54.994 54.840 0.054 0.000 0.830 96 L CB -0.017 42.039 42.059 -0.004 0.000 1.200 96 L HN 0.577 nan 8.230 nan 0.000 0.438 97 N N 2.226 120.986 118.700 0.100 0.000 2.527 97 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 97 N C -0.238 175.316 175.510 0.072 0.000 0.999 97 N CA -0.301 52.794 53.050 0.076 0.000 0.935 97 N CB 0.951 39.483 38.487 0.076 0.000 1.132 97 N HN 0.555 nan 8.380 nan 0.000 0.511 98 S N 2.042 117.774 115.700 0.055 0.000 2.672 98 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 98 S C 1.434 176.060 174.600 0.042 0.000 1.207 98 S CA -0.381 57.849 58.200 0.051 0.000 1.002 98 S CB 1.450 64.674 63.200 0.040 0.000 0.998 98 S HN 0.564 nan 8.310 nan 0.000 0.542 99 A N 1.235 124.080 122.820 0.041 0.000 1.978 99 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 99 A C 1.230 178.830 177.584 0.027 0.000 1.170 99 A CA 1.484 53.541 52.037 0.033 0.000 0.636 99 A CB -0.960 18.059 19.000 0.031 0.000 0.810 99 A HN 0.913 nan 8.150 nan 0.000 0.448 100 D N -0.409 120.006 120.400 0.026 0.000 2.063 100 D HA 0.275 4.915 4.640 -0.000 0.000 0.289 100 D C 1.502 177.815 176.300 0.021 0.000 1.111 100 D CA 0.323 54.336 54.000 0.022 0.000 1.023 100 D CB -1.038 39.773 40.800 0.020 0.000 1.152 100 D HN 0.242 nan 8.370 nan 0.000 0.465 101 G N 0.201 109.013 108.800 0.019 0.000 2.277 101 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.379 101 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.379 101 G C -0.342 174.570 174.900 0.020 0.000 1.354 101 G CA 0.114 45.225 45.100 0.018 0.000 1.158 101 G HN 0.504 nan 8.290 nan 0.000 0.629 102 D N -0.602 119.809 120.400 0.019 0.000 2.329 102 D HA 0.226 4.866 4.640 -0.000 0.000 0.246 102 D C 0.285 176.598 176.300 0.022 0.000 1.111 102 D CA -0.771 53.241 54.000 0.020 0.000 0.941 102 D CB 0.229 41.040 40.800 0.018 0.000 1.169 102 D HN 0.203 nan 8.370 nan 0.000 0.441 103 N N -0.449 118.267 118.700 0.026 0.000 2.344 103 N HA 0.360 5.100 4.740 -0.000 0.000 0.236 103 N C -0.583 174.938 175.510 0.019 0.000 1.279 103 N CA -0.024 53.043 53.050 0.027 0.000 0.882 103 N CB 0.292 38.800 38.487 0.034 0.000 1.110 103 N HN 0.636 nan 8.380 nan 0.000 0.436 104 A N 0.527 123.356 122.820 0.015 0.000 2.371 104 A HA 0.677 4.997 4.320 -0.000 0.000 0.311 104 A C -0.519 177.065 177.584 -0.000 0.000 1.068 104 A CA -0.679 51.360 52.037 0.003 0.000 0.744 104 A CB 0.590 19.586 19.000 -0.006 0.000 1.239 104 A HN 0.649 nan 8.150 nan 0.000 0.435 105 I N -0.289 120.279 120.570 -0.003 0.000 2.689 105 I HA 0.805 4.975 4.170 -0.000 0.000 0.299 105 I C -1.212 174.894 176.117 -0.018 0.000 1.059 105 I CA -0.824 60.472 61.300 -0.006 0.000 1.055 105 I CB 1.685 39.691 38.000 0.010 0.000 1.243 105 I HN 0.462 nan 8.210 nan 0.000 0.425 106 I N 4.893 125.445 120.570 -0.029 0.000 2.447 106 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 106 I C -0.714 175.389 176.117 -0.023 0.000 1.023 106 I CA -0.326 60.953 61.300 -0.035 0.000 1.083 106 I CB 2.189 40.152 38.000 -0.062 0.000 1.245 106 I HN 0.651 nan 8.210 nan 0.000 0.434 107 T N 3.192 117.739 114.554 -0.012 0.000 2.824 107 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 107 T C 0.148 174.850 174.700 0.002 0.000 0.993 107 T CA -0.633 61.466 62.100 -0.002 0.000 0.967 107 T CB 1.714 70.583 68.868 0.002 0.000 0.960 107 T HN 0.703 nan 8.240 nan 0.000 0.441 108 T N -0.712 113.847 114.554 0.009 0.000 2.816 108 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 108 T C 0.949 175.668 174.700 0.031 0.000 0.993 108 T CA -0.212 61.899 62.100 0.019 0.000 0.994 108 T CB 0.864 69.746 68.868 0.024 0.000 1.025 108 T HN 0.688 nan 8.240 nan 0.000 0.529 109 T N -3.615 110.964 114.554 0.041 0.000 3.328 109 T HA 0.518 4.868 4.350 -0.000 0.000 0.305 109 T C 1.806 176.539 174.700 0.056 0.000 0.939 109 T CA 0.115 62.248 62.100 0.056 0.000 0.950 109 T CB -0.411 68.497 68.868 0.067 0.000 1.182 109 T HN 0.808 nan 8.240 nan 0.000 0.545 110 A N 2.054 124.905 122.820 0.052 0.000 1.884 110 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 110 A C 2.654 180.247 177.584 0.015 0.000 1.197 110 A CA 2.323 54.388 52.037 0.046 0.000 0.637 110 A CB -1.412 17.633 19.000 0.076 0.000 0.827 110 A HN 0.923 nan 8.150 nan 0.000 0.450 111 A N -0.476 122.350 122.820 0.010 0.000 1.858 111 A HA 0.168 4.487 4.320 -0.000 0.000 0.216 111 A C 2.574 180.097 177.584 -0.101 0.000 1.190 111 A CA 2.383 54.377 52.037 -0.072 0.000 0.617 111 A CB -1.222 17.765 19.000 -0.022 0.000 0.827 111 A HN 1.234 nan 8.150 nan 0.000 0.443 112 A N 0.023 122.864 122.820 0.034 0.000 1.940 112 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 112 A C 1.745 179.391 177.584 0.104 0.000 1.176 112 A CA 2.020 54.148 52.037 0.153 0.000 0.631 112 A CB -0.660 18.503 19.000 0.272 0.000 0.814 112 A HN 0.492 nan 8.150 nan 0.000 0.446 113 D N -0.454 119.984 120.400 0.063 0.000 2.144 113 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 113 D C 2.017 178.307 176.300 -0.016 0.000 0.984 113 D CA 1.841 55.858 54.000 0.027 0.000 0.834 113 D CB -0.708 40.113 40.800 0.037 0.000 0.955 113 D HN 0.461 nan 8.370 nan 0.000 0.465 114 T N 0.647 115.169 114.554 -0.054 0.000 2.833 114 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 114 T C 0.899 175.579 174.700 -0.033 0.000 1.054 114 T CA 0.112 62.174 62.100 -0.063 0.000 1.135 114 T CB -0.266 68.524 68.868 -0.130 0.000 0.869 114 T HN 0.011 nan 8.240 nan 0.000 0.466 115 F N 5.403 125.143 119.950 -0.349 0.000 2.604 115 F HA 0.271 4.798 4.527 -0.000 0.000 0.337 115 F C 0.944 176.647 175.800 -0.162 0.000 1.294 115 F CA -1.739 56.101 58.000 -0.266 0.000 1.066 115 F CB -1.438 37.372 39.000 -0.317 0.000 1.391 115 F HN 0.051 nan 8.300 nan 0.000 0.652 116 S N 4.050 119.876 115.700 0.210 0.000 2.580 116 S HA 0.022 4.492 4.470 -0.000 0.000 0.266 116 S C 1.321 175.862 174.600 -0.099 0.000 1.354 116 S CA -0.709 57.500 58.200 0.014 0.000 1.008 116 S CB 1.020 64.248 63.200 0.047 0.000 0.898 116 S HN 0.649 nan 8.310 nan 0.000 0.555 117 L N 0.615 121.729 121.223 -0.182 0.000 2.131 117 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 117 L C 1.760 178.522 176.870 -0.179 0.000 1.092 117 L CA 1.900 56.593 54.840 -0.246 0.000 0.759 117 L CB -0.823 41.104 42.059 -0.220 0.000 0.903 117 L HN 0.727 nan 8.230 nan 0.000 0.435 118 D N -0.369 119.974 120.400 -0.094 0.000 2.144 118 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 118 D C 0.916 177.199 176.300 -0.028 0.000 0.984 118 D CA 0.744 54.704 54.000 -0.068 0.000 0.834 118 D CB 0.038 40.818 40.800 -0.032 0.000 0.955 118 D HN 0.550 nan 8.370 nan 0.000 0.465 122 P HA -0.058 nan 4.420 nan 0.000 0.219 122 P C 0.479 177.672 177.300 -0.179 0.000 1.146 122 P CA 1.459 64.433 63.100 -0.210 0.000 0.808 122 P CB -0.200 31.346 31.700 -0.256 0.000 0.779 126 D N 1.196 121.651 120.400 0.092 0.000 2.319 126 D HA 0.419 5.058 4.640 -0.000 0.000 0.230 126 D C 0.643 177.030 176.300 0.146 0.000 1.094 126 D CA 0.716 54.788 54.000 0.120 0.000 0.856 126 D CB 0.066 40.959 40.800 0.154 0.000 0.915 126 D HN 0.549 nan 8.370 nan 0.000 0.517 127 A N 0.824 123.674 122.820 0.050 0.000 2.351 127 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 127 A C 0.387 177.991 177.584 0.034 0.000 1.087 127 A CA -0.457 51.591 52.037 0.018 0.000 0.798 127 A CB 1.036 19.834 19.000 -0.336 0.000 1.033 127 A HN 0.274 nan 8.150 nan 0.000 0.488 128 V N -1.610 118.346 119.914 0.069 0.000 3.074 128 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 128 V C 0.427 176.537 176.094 0.027 0.000 1.117 128 V CA -0.728 61.595 62.300 0.038 0.000 1.014 128 V CB 0.936 32.789 31.823 0.051 0.000 1.057 128 V HN 1.831 nan 8.190 nan 0.000 0.438 129 A N 1.139 123.963 122.820 0.006 0.000 2.565 129 A HA 0.510 4.830 4.320 -0.000 0.000 0.237 129 A C 1.592 179.189 177.584 0.022 0.000 1.053 129 A CA 0.986 53.024 52.037 0.002 0.000 0.755 129 A CB -0.741 18.255 19.000 -0.006 0.000 0.980 129 A HN 2.880 nan 8.150 nan 0.000 0.506 130 G N 1.783 110.598 108.800 0.025 0.000 2.258 130 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.233 130 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.233 130 G C 0.116 175.052 174.900 0.060 0.000 1.006 130 G CA 0.366 45.488 45.100 0.036 0.000 0.620 130 G HN 0.843 nan 8.290 nan 0.000 0.511 131 D N 0.568 121.018 120.400 0.084 0.000 2.368 131 D HA 0.514 5.154 4.640 -0.000 0.000 0.240 131 D C 0.909 177.294 176.300 0.142 0.000 1.169 131 D CA 0.302 54.390 54.000 0.146 0.000 0.906 131 D CB 0.785 41.730 40.800 0.243 0.000 1.187 131 D HN 0.390 nan 8.370 nan 0.000 0.435 132 I N 1.015 121.695 120.570 0.185 0.000 2.493 132 I HA 0.233 4.403 4.170 -0.000 0.000 0.298 132 I C -0.586 175.664 176.117 0.221 0.000 0.998 132 I CA -1.051 60.347 61.300 0.165 0.000 1.137 132 I CB 1.771 39.846 38.000 0.124 0.000 1.310 132 I HN 0.038 nan 8.210 nan 0.000 0.445 133 L N 7.160 128.502 121.223 0.197 0.000 2.319 133 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 133 L C -1.344 175.667 176.870 0.236 0.000 1.005 133 L CA -0.488 54.477 54.840 0.207 0.000 0.828 133 L CB 1.402 43.568 42.059 0.179 0.000 1.227 133 L HN 0.475 nan 8.230 nan 0.000 0.415 134 L N 4.958 126.291 121.223 0.185 0.000 2.313 134 L HA 0.624 4.964 4.340 -0.000 0.000 0.283 134 L C -0.800 176.151 176.870 0.135 0.000 1.013 134 L CA 0.220 55.173 54.840 0.188 0.000 0.816 134 L CB 1.480 43.617 42.059 0.131 0.000 1.236 134 L HN 0.769 nan 8.230 nan 0.000 0.419 135 Q N 2.632 122.554 119.800 0.203 0.000 2.433 135 Q HA 0.573 4.913 4.340 -0.000 0.000 0.279 135 Q C -1.189 174.942 176.000 0.218 0.000 1.105 135 Q CA -0.866 54.994 55.803 0.094 0.000 0.815 135 Q CB 2.668 31.296 28.738 -0.183 0.000 1.403 135 Q HN 0.660 nan 8.270 nan 0.000 0.435 136 Q N -0.793 119.039 119.800 0.053 0.000 3.184 136 Q HA 0.545 4.885 4.340 -0.000 0.000 0.236 136 Q C 0.108 176.119 176.000 0.019 0.000 1.038 136 Q CA -0.449 55.366 55.803 0.020 0.000 0.857 136 Q CB 0.497 29.202 28.738 -0.055 0.000 1.957 136 Q HN 0.768 nan 8.270 nan 0.000 0.453 137 G N 0.176 108.978 108.800 0.003 0.000 4.125 137 G HA2 0.100 4.060 3.960 -0.000 0.000 0.301 137 G HA3 0.100 4.060 3.960 -0.000 0.000 0.301 137 G C -0.241 174.727 174.900 0.115 0.000 1.273 137 G CA -0.269 44.945 45.100 0.190 0.000 1.095 137 G HN 0.289 nan 8.290 nan 0.000 0.582 138 N N 0.119 118.717 118.700 -0.170 0.000 2.422 138 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 138 N C -0.282 175.144 175.510 -0.140 0.000 1.080 138 N CA 0.442 53.336 53.050 -0.259 0.000 0.893 138 N CB 0.365 38.550 38.487 -0.503 0.000 0.973 138 N HN 0.253 nan 8.380 nan 0.000 0.456 139 F N 0.767 120.795 119.950 0.129 0.000 2.509 139 F HA 0.341 4.868 4.527 -0.000 0.000 0.334 139 F C 1.253 177.157 175.800 0.172 0.000 1.060 139 F CA -1.994 56.063 58.000 0.094 0.000 0.997 139 F CB 0.195 39.201 39.000 0.010 0.000 1.271 139 F HN -0.250 nan 8.300 nan 0.000 0.488 140 S N 0.777 116.670 115.700 0.321 0.000 2.589 140 S HA 0.158 4.628 4.470 -0.000 0.000 0.265 140 S C 1.055 175.811 174.600 0.261 0.000 1.342 140 S CA -0.612 57.705 58.200 0.196 0.000 1.005 140 S CB 0.543 63.802 63.200 0.099 0.000 0.909 140 S HN 0.695 nan 8.310 nan 0.000 0.555 141 L N 0.860 122.204 121.223 0.202 0.000 2.043 141 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 141 L C 1.589 178.565 176.870 0.177 0.000 1.075 141 L CA 2.242 57.245 54.840 0.270 0.000 0.752 141 L CB -1.197 40.950 42.059 0.145 0.000 0.891 141 L HN 0.788 nan 8.230 nan 0.000 0.432 142 D N -0.615 119.847 120.400 0.104 0.000 2.117 142 D HA -0.195 4.444 4.640 -0.000 0.000 0.198 142 D C 2.143 178.447 176.300 0.006 0.000 0.982 142 D CA 1.494 55.525 54.000 0.051 0.000 0.828 142 D CB -0.138 40.679 40.800 0.029 0.000 0.967 142 D HN 0.377 nan 8.370 nan 0.000 0.464 143 K N 0.043 120.436 120.400 -0.013 0.000 2.025 143 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 143 K C 1.837 178.366 176.600 -0.118 0.000 1.049 143 K CA 1.308 57.520 56.287 -0.125 0.000 0.933 143 K CB -0.079 32.279 32.500 -0.238 0.000 0.714 143 K HN 0.039 nan 8.250 nan 0.000 0.438 144 T N 0.911 115.476 114.554 0.018 0.000 2.684 144 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 144 T C 1.881 176.481 174.700 -0.166 0.000 1.036 144 T CA 1.732 63.801 62.100 -0.052 0.000 1.148 144 T CB -0.244 68.662 68.868 0.063 0.000 0.863 144 T HN 0.348 nan 8.240 nan 0.000 0.436 145 R N 0.919 121.408 120.500 -0.018 0.000 2.075 145 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 145 R C 2.647 178.953 176.300 0.009 0.000 1.126 145 R CA 1.297 57.415 56.100 0.031 0.000 0.963 145 R CB -0.503 29.835 30.300 0.063 0.000 0.858 145 R HN 0.361 nan 8.270 nan 0.000 0.435 146 A N 1.248 124.051 122.820 -0.029 0.000 1.892 146 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 146 A C 2.195 179.757 177.584 -0.036 0.000 1.188 146 A CA 1.506 53.524 52.037 -0.032 0.000 0.631 146 A CB -0.675 18.282 19.000 -0.071 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.447 147 L N -2.102 119.038 121.223 -0.139 0.000 2.017 147 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 147 L C 2.558 179.380 176.870 -0.080 0.000 1.073 147 L CA 1.586 56.319 54.840 -0.178 0.000 0.745 147 L CB -0.513 41.339 42.059 -0.346 0.000 0.894 147 L HN 0.468 nan 8.230 nan 0.000 0.432 148 F N -0.393 119.512 119.950 -0.076 0.000 2.186 148 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 148 F C 2.725 178.491 175.800 -0.057 0.000 1.090 148 F CA 0.740 58.681 58.000 -0.099 0.000 1.307 148 F CB -0.126 38.747 39.000 -0.211 0.000 1.019 148 F HN 0.112 nan 8.300 nan 0.000 0.489 149 Q N -0.605 119.283 119.800 0.148 0.000 2.050 149 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 149 Q C 1.996 178.035 176.000 0.065 0.000 0.980 149 Q CA 2.024 57.874 55.803 0.080 0.000 0.840 149 Q CB -0.604 28.169 28.738 0.058 0.000 0.898 149 Q HN 0.504 nan 8.270 nan 0.000 0.424 150 Y N 1.230 121.516 120.300 -0.024 0.000 2.114 150 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 150 Y C 2.273 178.151 175.900 -0.038 0.000 1.165 150 Y CA 1.625 59.698 58.100 -0.045 0.000 1.148 150 Y CB -0.515 37.898 38.460 -0.078 0.000 0.972 150 Y HN 0.110 nan 8.280 nan 0.000 0.504 151 A N 0.327 123.175 122.820 0.045 0.000 1.978 151 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 151 A C 2.304 179.838 177.584 -0.083 0.000 1.170 151 A CA 1.947 53.974 52.037 -0.016 0.000 0.636 151 A CB -0.656 18.417 19.000 0.123 0.000 0.810 151 A HN 0.570 nan 8.150 nan 0.000 0.448 152 R N -0.186 120.281 120.500 -0.055 0.000 2.236 152 R HA -0.050 4.290 4.340 -0.000 0.000 0.208 152 R C 2.324 178.559 176.300 -0.109 0.000 1.036 152 R CA 1.161 57.224 56.100 -0.062 0.000 1.001 152 R CB -0.113 30.168 30.300 -0.032 0.000 0.896 152 R HN 0.741 nan 8.270 nan 0.000 0.464 153 S N -0.098 115.493 115.700 -0.182 0.000 2.470 153 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 153 S C 1.611 176.066 174.600 -0.241 0.000 1.006 153 S CA 0.244 58.324 58.200 -0.200 0.000 0.934 153 S CB 0.145 63.205 63.200 -0.233 0.000 0.778 153 S HN 0.203 nan 8.310 nan 0.000 0.517 154 R N 1.514 121.824 120.500 -0.317 0.000 2.388 154 R HA 0.336 4.676 4.340 -0.000 0.000 0.247 154 R C 1.155 177.369 176.300 -0.142 0.000 0.931 154 R CA 0.334 56.276 56.100 -0.263 0.000 1.082 154 R CB -0.099 29.983 30.300 -0.363 0.000 1.135 154 R HN 0.553 nan 8.270 nan 0.000 0.525 158 T N -0.239 114.340 114.554 0.041 0.000 2.823 158 T HA 0.826 5.176 4.350 -0.000 0.000 0.279 158 T C -0.529 174.189 174.700 0.031 0.000 0.998 158 T CA -0.770 61.360 62.100 0.050 0.000 0.994 158 T CB 1.318 70.097 68.868 -0.148 0.000 0.960 158 T HN 0.427 nan 8.240 nan 0.000 0.448 159 V N 3.682 123.689 119.914 0.155 0.000 2.656 159 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 159 V C -1.244 175.052 176.094 0.336 0.000 1.051 159 V CA -0.903 61.506 62.300 0.182 0.000 0.893 159 V CB 1.672 33.598 31.823 0.172 0.000 0.999 159 V HN 0.916 nan 8.190 nan 0.000 0.426 160 F N 4.162 124.166 119.950 0.090 0.000 2.557 160 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 160 F C -0.435 175.443 175.800 0.130 0.000 1.141 160 F CA -1.475 56.596 58.000 0.118 0.000 0.922 160 F CB 1.936 40.895 39.000 -0.069 0.000 1.194 160 F HN 0.556 nan 8.300 nan 0.000 0.443 161 N N 7.445 126.147 118.700 0.004 0.000 2.851 161 N HA 0.381 5.121 4.740 -0.000 0.000 0.248 161 N C -2.627 172.644 175.510 -0.398 0.000 1.221 161 N CA -2.262 50.698 53.050 -0.150 0.000 0.847 161 N CB 1.172 39.660 38.487 0.001 0.000 1.150 161 N HN 0.201 nan 8.380 nan 0.000 0.507 162 P HA -0.034 nan 4.420 nan 0.000 0.272 162 P C -0.704 176.529 177.300 -0.112 0.000 1.542 162 P CA 0.378 63.060 63.100 -0.697 0.000 0.846 162 P CB -0.359 30.936 31.700 -0.675 0.000 1.782 163 S N 0.911 116.569 115.700 -0.071 0.000 2.519 163 S HA 0.591 5.061 4.470 -0.000 0.000 0.309 163 S C -2.760 171.855 174.600 0.026 0.000 1.100 163 S CA -2.191 56.014 58.200 0.008 0.000 1.059 163 S CB 1.023 64.219 63.200 -0.007 0.000 1.008 163 S HN -0.095 nan 8.310 nan 0.000 0.478 164 P HA 0.084 nan 4.420 nan 0.000 0.270 164 P C -0.580 176.789 177.300 0.114 0.000 1.223 164 P CA -0.408 62.725 63.100 0.056 0.000 0.785 164 P CB 0.499 32.219 31.700 0.034 0.000 0.923 165 V N 2.277 122.235 119.914 0.073 0.000 2.686 165 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 165 V C -0.036 176.023 176.094 -0.058 0.000 1.055 165 V CA 0.079 62.431 62.300 0.088 0.000 1.050 165 V CB 0.443 32.300 31.823 0.057 0.000 0.984 165 V HN 0.606 nan 8.190 nan 0.000 0.482 166 N N 5.295 123.830 118.700 -0.275 0.000 2.399 166 N HA 0.558 5.298 4.740 -0.000 0.000 0.284 166 N C -2.149 173.093 175.510 -0.447 0.000 1.025 166 N CA -1.604 51.059 53.050 -0.644 0.000 0.885 166 N CB 2.507 40.015 38.487 -1.632 0.000 1.339 166 N HN 0.260 nan 8.380 nan 0.000 0.487 167 P HA -0.158 nan 4.420 nan 0.000 0.216 167 P C 0.078 177.284 177.300 -0.157 0.000 1.154 167 P CA 1.217 64.242 63.100 -0.125 0.000 0.865 167 P CB 0.218 31.868 31.700 -0.083 0.000 0.789 168 D N -1.889 118.357 120.400 -0.257 0.000 2.378 168 D HA -0.054 4.586 4.640 -0.000 0.000 0.222 168 D C 1.590 177.708 176.300 -0.302 0.000 0.980 168 D CA 0.602 54.423 54.000 -0.299 0.000 0.907 168 D CB -0.567 40.131 40.800 -0.171 0.000 0.899 168 D HN 0.333 nan 8.370 nan 0.000 0.527 169 F N 0.921 120.768 119.950 -0.173 0.000 2.546 169 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 169 F C 2.580 178.192 175.800 -0.314 0.000 1.120 169 F CA -0.016 57.890 58.000 -0.155 0.000 1.456 169 F CB -0.204 38.797 39.000 0.001 0.000 1.088 169 F HN 0.151 nan 8.300 nan 0.000 0.572 170 C N 0.027 119.304 119.300 -0.037 0.000 2.411 170 C HA -0.206 4.254 4.460 -0.000 0.000 0.279 170 C C 1.633 176.697 174.990 0.123 0.000 1.288 170 C CA 0.934 60.026 59.018 0.124 0.000 1.764 170 C CB -2.107 25.742 27.740 0.181 0.000 1.974 170 C HN 0.540 nan 8.230 nan 0.000 0.498 171 H N -0.917 118.233 119.070 0.135 0.000 2.579 171 H HA 0.654 5.210 4.556 -0.000 0.000 0.289 171 H C 0.555 175.894 175.328 0.018 0.000 1.270 171 H CA -0.712 55.422 56.048 0.143 0.000 1.060 171 H CB -0.357 29.488 29.762 0.138 0.000 1.554 171 H HN 0.286 nan 8.280 nan 0.000 0.515 172 L N -1.326 119.820 121.223 -0.129 0.000 2.840 172 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 172 L C 1.094 177.754 176.870 -0.350 0.000 1.119 172 L CA 0.158 54.845 54.840 -0.255 0.000 0.930 172 L CB -0.184 41.643 42.059 -0.387 0.000 1.295 172 L HN 0.418 nan 8.230 nan 0.000 0.534 173 W N 1.713 122.954 121.300 -0.099 0.000 2.325 173 W HA -0.170 4.490 4.660 -0.000 0.000 0.299 173 W C -0.324 176.008 176.519 -0.311 0.000 1.215 173 W CA 1.025 58.203 57.345 -0.278 0.000 1.244 173 W CB -1.681 27.448 29.460 -0.551 0.000 1.140 173 W HN 0.153 nan 8.180 nan 0.000 0.523 174 P HA -0.134 nan 4.420 nan 0.000 0.228 174 P C 0.997 178.264 177.300 -0.056 0.000 1.151 174 P CA 1.384 64.468 63.100 -0.027 0.000 0.770 174 P CB -0.229 31.505 31.700 0.055 0.000 0.786 175 L N -1.291 119.858 121.223 -0.123 0.000 2.607 175 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 175 L C 0.941 177.636 176.870 -0.292 0.000 1.123 175 L CA -0.122 54.605 54.840 -0.187 0.000 0.890 175 L CB -0.066 41.858 42.059 -0.225 0.000 1.103 175 L HN -0.147 nan 8.230 nan 0.000 0.468 176 I N -0.549 119.881 120.570 -0.234 0.000 2.437 176 I HA 0.175 4.345 4.170 -0.000 0.000 0.298 176 I C 0.307 176.382 176.117 -0.071 0.000 0.984 176 I CA -0.086 61.091 61.300 -0.205 0.000 1.214 176 I CB 1.462 39.450 38.000 -0.020 0.000 1.365 176 I HN -0.045 nan 8.210 nan 0.000 0.469 177 D N 3.975 124.341 120.400 -0.056 0.000 2.369 177 D HA 0.276 4.916 4.640 -0.000 0.000 0.231 177 D C 0.243 176.552 176.300 0.014 0.000 0.967 177 D CA 0.980 54.972 54.000 -0.014 0.000 0.905 177 D CB 0.531 41.327 40.800 -0.006 0.000 1.044 177 D HN 0.376 nan 8.370 nan 0.000 0.487 178 I N 0.784 121.377 120.570 0.039 0.000 2.447 178 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 178 I C -1.026 175.165 176.117 0.125 0.000 1.023 178 I CA -1.028 60.312 61.300 0.066 0.000 1.083 178 I CB 2.147 40.186 38.000 0.066 0.000 1.245 178 I HN -0.129 nan 8.210 nan 0.000 0.434 179 A N 6.324 129.209 122.820 0.108 0.000 2.331 179 A HA 0.820 5.140 4.320 -0.000 0.000 0.320 179 A C -0.844 176.788 177.584 0.080 0.000 1.138 179 A CA -0.518 51.616 52.037 0.162 0.000 0.790 179 A CB 1.437 20.459 19.000 0.037 0.000 1.206 179 A HN 0.442 nan 8.150 nan 0.000 0.470 180 V N 3.890 123.864 119.914 0.100 0.000 2.376 180 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 180 V C -0.100 176.018 176.094 0.041 0.000 1.015 180 V CA -0.362 61.984 62.300 0.077 0.000 0.834 180 V CB 1.008 32.895 31.823 0.106 0.000 1.001 180 V HN 1.082 nan 8.190 nan 0.000 0.428 181 V N 1.977 121.903 119.914 0.020 0.000 3.102 181 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 181 V C -0.338 175.757 176.094 0.003 0.000 1.135 181 V CA -0.928 61.377 62.300 0.007 0.000 1.022 181 V CB 2.338 34.159 31.823 -0.003 0.000 1.056 181 V HN 0.579 nan 8.190 nan 0.000 0.436 182 N N 1.421 120.124 118.700 0.004 0.000 2.364 182 N HA 0.270 5.010 4.740 -0.000 0.000 0.264 182 N C 1.269 176.786 175.510 0.012 0.000 1.263 182 N CA 0.018 53.069 53.050 0.002 0.000 0.959 182 N CB 0.635 39.125 38.487 0.006 0.000 1.204 182 N HN 0.909 nan 8.380 nan 0.000 0.550 183 E N -0.738 119.473 120.200 0.018 0.000 2.107 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 183 E C 1.339 177.946 176.600 0.012 0.000 0.982 183 E CA 0.856 57.267 56.400 0.019 0.000 0.809 183 E CB -0.321 29.397 29.700 0.030 0.000 0.756 183 E HN 0.405 nan 8.360 nan 0.000 0.459 184 S N 1.270 116.979 115.700 0.015 0.000 2.348 184 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 184 S C 1.905 176.523 174.600 0.029 0.000 1.033 184 S CA 1.542 59.753 58.200 0.019 0.000 1.010 184 S CB -0.120 63.091 63.200 0.017 0.000 0.891 184 S HN 0.315 nan 8.310 nan 0.000 0.442 185 E N 0.829 121.050 120.200 0.035 0.000 2.106 185 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 185 E C 2.367 179.007 176.600 0.067 0.000 0.984 185 E CA 0.967 57.405 56.400 0.063 0.000 0.806 185 E CB -0.355 29.381 29.700 0.060 0.000 0.750 185 E HN 0.612 nan 8.360 nan 0.000 0.458 186 A N 1.164 123.996 122.820 0.021 0.000 1.940 186 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 186 A C 2.091 179.670 177.584 -0.008 0.000 1.176 186 A CA 1.867 53.891 52.037 -0.022 0.000 0.631 186 A CB -0.390 18.584 19.000 -0.043 0.000 0.814 186 A HN 0.292 nan 8.150 nan 0.000 0.446 187 E N -0.796 119.410 120.200 0.010 0.000 2.140 187 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 187 E C 1.926 178.552 176.600 0.044 0.000 0.973 187 E CA 0.406 56.814 56.400 0.014 0.000 0.829 187 E CB -0.120 29.582 29.700 0.004 0.000 0.781 187 E HN 0.561 nan 8.360 nan 0.000 0.466 188 L N 0.629 121.887 121.223 0.059 0.000 2.217 188 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 188 L C 1.810 178.756 176.870 0.127 0.000 1.107 188 L CA 0.658 55.543 54.840 0.075 0.000 0.783 188 L CB 0.200 42.295 42.059 0.060 0.000 0.919 188 L HN 0.244 nan 8.230 nan 0.000 0.442 189 L N -2.125 119.212 121.223 0.191 0.000 2.672 189 L HA 0.161 4.501 4.340 -0.000 0.000 0.236 189 L C 0.352 177.468 176.870 0.410 0.000 1.092 189 L CA -0.235 54.817 54.840 0.354 0.000 0.887 189 L CB 0.265 42.638 42.059 0.524 0.000 1.168 189 L HN 0.102 nan 8.230 nan 0.000 0.502 190 Q N 0.796 120.706 119.800 0.184 0.000 2.453 190 Q HA -0.132 4.208 4.340 -0.000 0.000 0.350 190 Q C -2.352 173.608 176.000 -0.066 0.000 1.447 190 Q CA -0.012 55.838 55.803 0.079 0.000 0.968 190 Q CB -1.307 27.509 28.738 0.131 0.000 1.175 190 Q HN 0.149 nan 8.270 nan 0.000 0.354 191 P HA 0.135 nan 4.420 nan 0.000 0.266 191 P C -1.042 175.963 177.300 -0.492 0.000 1.195 191 P CA 0.326 62.684 63.100 -1.236 0.000 0.768 191 P CB 0.204 31.210 31.700 -1.157 0.000 0.838 192 Y N -1.789 118.218 120.300 -0.489 0.000 2.592 192 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 192 Y C 0.572 176.427 175.900 -0.075 0.000 1.136 192 Y CA -1.243 56.745 58.100 -0.186 0.000 1.042 192 Y CB 0.427 38.840 38.460 -0.077 0.000 1.325 192 Y HN 0.630 nan 8.280 nan 0.000 0.457 193 G N 1.099 109.933 108.800 0.058 0.000 2.366 193 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.299 193 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.299 193 G C -0.884 173.978 174.900 -0.063 0.000 1.020 193 G CA 0.355 45.472 45.100 0.028 0.000 1.026 193 G HN 0.938 nan 8.290 nan 0.000 0.512 194 V N 0.020 119.882 119.914 -0.087 0.000 2.448 194 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 194 V C 1.511 177.581 176.094 -0.040 0.000 1.025 194 V CA -0.373 61.884 62.300 -0.071 0.000 0.859 194 V CB 1.716 33.474 31.823 -0.110 0.000 0.988 194 V HN 0.464 nan 8.190 nan 0.000 0.431 195 K N 1.873 122.261 120.400 -0.019 0.000 2.077 195 K HA -0.134 4.186 4.320 -0.000 0.000 0.213 195 K C 0.455 177.052 176.600 -0.005 0.000 1.051 195 K CA 1.531 57.813 56.287 -0.007 0.000 0.929 195 K CB -0.113 32.387 32.500 -0.001 0.000 0.715 195 K HN 0.653 nan 8.250 nan 0.000 0.451 196 T N 0.767 115.318 114.554 -0.004 0.000 2.879 196 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 196 T C -1.521 173.175 174.700 -0.006 0.000 0.993 196 T CA -0.714 61.389 62.100 0.006 0.000 0.975 196 T CB 1.616 70.497 68.868 0.022 0.000 0.981 196 T HN -0.050 nan 8.240 nan 0.000 0.439 197 L N 4.954 126.170 121.223 -0.011 0.000 2.341 197 L HA 0.847 5.187 4.340 -0.000 0.000 0.278 197 L C -1.341 175.546 176.870 0.027 0.000 1.005 197 L CA -0.613 54.206 54.840 -0.036 0.000 0.818 197 L CB 1.608 43.612 42.059 -0.092 0.000 1.259 197 L HN 0.443 nan 8.230 nan 0.000 0.418 198 V N 6.603 126.544 119.914 0.044 0.000 2.483 198 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 198 V C -0.233 175.915 176.094 0.089 0.000 1.027 198 V CA -0.401 61.964 62.300 0.108 0.000 0.855 198 V CB 1.658 33.570 31.823 0.148 0.000 0.995 198 V HN 0.613 nan 8.190 nan 0.000 0.424 199 I N 4.564 125.213 120.570 0.132 0.000 2.354 199 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 199 I C 0.570 176.746 176.117 0.100 0.000 1.007 199 I CA -0.328 61.037 61.300 0.108 0.000 1.167 199 I CB 1.904 39.983 38.000 0.131 0.000 1.320 199 I HN 0.683 nan 8.210 nan 0.000 0.458 200 T N 2.038 116.581 114.554 -0.019 0.000 2.882 200 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 200 T C 0.040 174.697 174.700 -0.073 0.000 0.992 200 T CA -0.543 61.456 62.100 -0.169 0.000 1.076 200 T CB 1.771 70.450 68.868 -0.316 0.000 0.961 200 T HN 0.641 nan 8.240 nan 0.000 0.490 201 Q N 1.606 121.358 119.800 -0.080 0.000 2.144 201 Q HA 0.383 4.723 4.340 -0.000 0.000 0.305 201 Q C 1.256 177.232 176.000 -0.039 0.000 0.876 201 Q CA -0.339 55.464 55.803 0.000 0.000 1.130 201 Q CB 0.567 29.373 28.738 0.114 0.000 1.267 201 Q HN 1.226 nan 8.270 nan 0.000 0.433 202 G N 1.697 110.433 108.800 -0.107 0.000 2.652 202 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.318 202 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.318 202 G C 0.936 175.796 174.900 -0.067 0.000 1.295 202 G CA 0.377 45.426 45.100 -0.085 0.000 0.999 202 G HN 0.552 nan 8.290 nan 0.000 0.548 203 A N -0.299 122.507 122.820 -0.022 0.000 2.131 203 A HA 0.352 4.672 4.320 -0.000 0.000 0.220 203 A C 2.487 180.077 177.584 0.010 0.000 1.158 203 A CA 2.430 54.464 52.037 -0.005 0.000 0.665 203 A CB -0.630 18.376 19.000 0.009 0.000 0.795 203 A HN 2.253 nan 8.150 nan 0.000 0.460 204 A N -0.573 122.266 122.820 0.032 0.000 2.503 204 A HA 0.496 4.815 4.320 -0.000 0.000 0.263 204 A C 1.324 179.020 177.584 0.188 0.000 1.360 204 A CA 0.862 52.963 52.037 0.107 0.000 0.969 204 A CB -1.573 17.491 19.000 0.107 0.000 1.000 204 A HN 2.039 nan 8.150 nan 0.000 0.530 205 G N -1.206 107.583 108.800 -0.018 0.000 2.698 205 G HA2 0.366 4.326 3.960 -0.000 0.000 0.233 205 G HA3 0.366 4.326 3.960 -0.000 0.000 0.233 205 G C -0.050 174.681 174.900 -0.282 0.000 1.352 205 G CA -0.395 44.516 45.100 -0.315 0.000 0.879 205 G HN 2.053 nan 8.290 nan 0.000 0.567 206 A N -1.672 120.840 122.820 -0.513 0.000 2.594 206 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 206 A C -1.310 176.172 177.584 -0.170 0.000 1.071 206 A CA -0.129 51.776 52.037 -0.221 0.000 0.685 206 A CB 1.078 19.939 19.000 -0.232 0.000 1.285 206 A HN 1.418 nan 8.150 nan 0.000 0.405 207 W N 0.397 121.766 121.300 0.115 0.000 2.606 207 W HA 0.627 5.287 4.660 -0.000 0.000 0.332 207 W C -0.507 176.061 176.519 0.083 0.000 1.052 207 W CA -0.412 57.022 57.345 0.149 0.000 1.223 207 W CB 1.987 31.532 29.460 0.142 0.000 1.383 207 W HN 0.540 nan 8.180 nan 0.000 0.524 208 L N 4.398 125.831 121.223 0.350 0.000 2.319 208 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 208 L C -1.235 175.757 176.870 0.202 0.000 1.005 208 L CA -0.860 54.106 54.840 0.209 0.000 0.828 208 L CB 1.184 43.321 42.059 0.129 0.000 1.227 208 L HN 0.179 nan 8.230 nan 0.000 0.415 209 V N 5.777 125.768 119.914 0.129 0.000 2.334 209 V HA 0.584 4.704 4.120 -0.000 0.000 0.281 209 V C -0.400 175.715 176.094 0.034 0.000 1.016 209 V CA -0.410 61.932 62.300 0.070 0.000 0.832 209 V CB 1.129 32.958 31.823 0.011 0.000 0.999 209 V HN 0.830 nan 8.190 nan 0.000 0.439 210 Q N 2.496 122.318 119.800 0.036 0.000 2.345 210 Q HA 0.497 4.837 4.340 -0.000 0.000 0.275 210 Q C -0.205 175.805 176.000 0.017 0.000 1.063 210 Q CA -0.974 54.842 55.803 0.021 0.000 0.819 210 Q CB 2.556 31.309 28.738 0.026 0.000 1.356 210 Q HN 0.729 nan 8.270 nan 0.000 0.418 211 E N 0.585 120.790 120.200 0.009 0.000 2.294 211 E HA -0.331 4.019 4.350 -0.000 0.000 0.228 211 E C 0.716 177.321 176.600 0.007 0.000 1.253 211 E CA 1.408 57.813 56.400 0.008 0.000 0.716 211 E CB -1.334 28.373 29.700 0.011 0.000 1.184 211 E HN 1.061 nan 8.360 nan 0.000 0.374 212 G N -1.138 107.663 108.800 0.002 0.000 2.304 212 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.252 212 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.252 212 G C 0.267 175.169 174.900 0.005 0.000 1.014 212 G CA 0.452 45.550 45.100 -0.003 0.000 0.619 212 G HN 0.456 nan 8.290 nan 0.000 0.525 213 Q N 0.987 120.800 119.800 0.022 0.000 2.327 213 Q HA 0.667 5.007 4.340 -0.000 0.000 0.254 213 Q C 0.590 176.634 176.000 0.074 0.000 0.952 213 Q CA 0.284 56.113 55.803 0.044 0.000 0.884 213 Q CB 0.415 29.181 28.738 0.047 0.000 1.224 213 Q HN 0.560 nan 8.270 nan 0.000 0.422 214 R N 2.702 123.272 120.500 0.117 0.000 2.534 214 R HA 0.443 4.783 4.340 -0.000 0.000 0.301 214 R C -0.806 175.707 176.300 0.355 0.000 0.961 214 R CA -0.639 55.601 56.100 0.233 0.000 0.871 214 R CB 1.734 32.127 30.300 0.154 0.000 1.170 214 R HN 0.568 nan 8.270 nan 0.000 0.446 215 Q N 2.201 122.246 119.800 0.409 0.000 2.347 215 Q HA 0.364 4.704 4.340 -0.000 0.000 0.271 215 Q C -1.564 174.537 176.000 0.168 0.000 1.064 215 Q CA -0.777 55.179 55.803 0.255 0.000 0.800 215 Q CB 2.772 31.584 28.738 0.122 0.000 1.304 215 Q HN 0.414 nan 8.270 nan 0.000 0.438 216 F N 2.104 121.862 119.950 -0.320 0.000 2.426 216 F HA 0.433 4.960 4.527 -0.000 0.000 0.348 216 F C -0.989 174.580 175.800 -0.384 0.000 1.124 216 F CA -1.282 56.273 58.000 -0.741 0.000 1.008 216 F CB 0.907 39.176 39.000 -1.217 0.000 1.139 216 F HN 0.615 nan 8.300 nan 0.000 0.452 217 C N 10.722 129.452 119.300 -0.951 0.000 2.223 217 C HA 0.550 5.010 4.460 -0.000 0.000 0.324 217 C C -2.196 172.177 174.990 -1.028 0.000 1.196 217 C CA -2.251 56.348 59.018 -0.699 0.000 1.628 217 C CB -0.297 27.254 27.740 -0.316 0.000 2.229 217 C HN 0.685 nan 8.230 nan 0.000 0.486 218 P HA 0.219 nan 4.420 nan 0.000 0.269 218 P C -0.304 176.815 177.300 -0.302 0.000 1.209 218 P CA 0.292 63.048 63.100 -0.574 0.000 0.776 218 P CB 0.823 32.396 31.700 -0.211 0.000 0.876 219 A N 3.084 125.792 122.820 -0.186 0.000 2.332 219 A HA 0.301 4.620 4.320 -0.000 0.000 0.258 219 A C 0.133 177.693 177.584 -0.040 0.000 1.087 219 A CA -0.529 51.459 52.037 -0.081 0.000 0.802 219 A CB 0.038 19.007 19.000 -0.051 0.000 1.042 219 A HN 0.400 nan 8.150 nan 0.000 0.489 220 V N 4.176 124.085 119.914 -0.008 0.000 2.488 220 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 220 V C -1.587 174.512 176.094 0.008 0.000 1.046 220 V CA -0.960 61.340 62.300 0.000 0.000 0.986 220 V CB 0.624 32.455 31.823 0.014 0.000 0.989 220 V HN 0.898 nan 8.190 nan 0.000 0.475 221 P HA 0.403 nan 4.420 nan 0.000 0.267 221 P C -0.616 176.693 177.300 0.016 0.000 1.200 221 P CA 0.022 63.129 63.100 0.011 0.000 0.772 221 P CB 0.989 32.694 31.700 0.009 0.000 0.855 222 A N 1.163 123.994 122.820 0.018 0.000 2.608 222 A HA 0.393 4.713 4.320 -0.000 0.000 0.292 222 A C -0.897 176.699 177.584 0.021 0.000 1.066 222 A CA -0.638 51.411 52.037 0.021 0.000 0.676 222 A CB 1.183 20.200 19.000 0.028 0.000 1.277 222 A HN 0.408 nan 8.150 nan 0.000 0.413 223 E N 1.163 121.375 120.200 0.020 0.000 2.129 223 E HA 0.471 4.821 4.350 -0.000 0.000 0.283 223 E C -0.065 176.549 176.600 0.022 0.000 1.080 223 E CA 0.082 56.494 56.400 0.019 0.000 0.867 223 E CB 1.237 30.947 29.700 0.017 0.000 1.056 223 E HN 0.786 nan 8.360 nan 0.000 0.404 224 A N 6.026 128.859 122.820 0.022 0.000 2.774 224 A HA 0.197 4.517 4.320 -0.000 0.000 0.326 224 A C 1.227 178.825 177.584 0.023 0.000 1.478 224 A CA -0.371 51.681 52.037 0.025 0.000 1.099 224 A CB -0.569 18.446 19.000 0.025 0.000 1.148 224 A HN 0.677 nan 8.150 nan 0.000 0.519 225 L N -1.635 119.601 121.223 0.021 0.000 2.477 225 L HA 0.382 4.722 4.340 -0.000 0.000 0.220 225 L C -0.153 176.729 176.870 0.020 0.000 1.106 225 L CA 0.488 55.339 54.840 0.018 0.000 0.851 225 L CB 0.206 42.273 42.059 0.014 0.000 0.994 225 L HN 0.408 nan 8.230 nan 0.000 0.462 226 D N -0.203 120.210 120.400 0.022 0.000 2.470 226 D HA 0.174 4.814 4.640 -0.000 0.000 0.233 226 D C 0.264 176.583 176.300 0.032 0.000 1.372 226 D CA -0.150 53.864 54.000 0.023 0.000 0.994 226 D CB 2.107 42.913 40.800 0.011 0.000 1.377 226 D HN -0.180 nan 8.370 nan 0.000 0.586 227 T N 1.418 115.994 114.554 0.036 0.000 3.055 227 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 227 T C 0.642 175.377 174.700 0.058 0.000 1.111 227 T CA 0.738 62.865 62.100 0.045 0.000 1.118 227 T CB 0.074 68.964 68.868 0.038 0.000 0.909 227 T HN 0.390 nan 8.240 nan 0.000 0.501 228 T N 1.439 116.024 114.554 0.052 0.000 2.871 228 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 228 T C 1.401 176.168 174.700 0.112 0.000 0.998 228 T CA 0.788 62.926 62.100 0.063 0.000 1.162 228 T CB 0.396 69.285 68.868 0.036 0.000 0.947 228 T HN 0.441 nan 8.240 nan 0.000 0.536 229 G N 1.922 110.821 108.800 0.166 0.000 2.175 229 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 229 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 229 G C 1.120 176.176 174.900 0.260 0.000 0.982 229 G CA 0.259 45.551 45.100 0.320 0.000 0.641 229 G HN 1.020 nan 8.290 nan 0.000 0.527 230 A N 0.389 123.308 122.820 0.166 0.000 1.877 230 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 230 A C 2.787 180.446 177.584 0.125 0.000 1.186 230 A CA 2.416 54.534 52.037 0.134 0.000 0.620 230 A CB -1.048 18.004 19.000 0.088 0.000 0.822 230 A HN 1.598 nan 8.150 nan 0.000 0.443 231 G N -0.218 108.635 108.800 0.088 0.000 2.418 231 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 231 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 231 G C 1.132 176.097 174.900 0.108 0.000 1.158 231 G CA 1.182 46.329 45.100 0.079 0.000 0.771 231 G HN 0.468 nan 8.290 nan 0.000 0.545 232 D N 0.292 120.733 120.400 0.068 0.000 2.144 232 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 232 D C 2.665 178.926 176.300 -0.066 0.000 0.984 232 D CA 1.403 55.407 54.000 0.006 0.000 0.834 232 D CB -0.491 40.305 40.800 -0.006 0.000 0.955 232 D HN 0.224 nan 8.370 nan 0.000 0.465 233 T N 0.594 115.106 114.554 -0.071 0.000 2.737 233 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 233 T C 1.733 176.420 174.700 -0.021 0.000 1.038 233 T CA 0.510 62.529 62.100 -0.134 0.000 1.144 233 T CB -0.494 68.335 68.868 -0.064 0.000 0.866 233 T HN 0.108 nan 8.240 nan 0.000 0.434 234 F N 1.778 121.696 119.950 -0.054 0.000 2.126 234 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 234 F C 1.971 177.751 175.800 -0.032 0.000 1.096 234 F CA 0.993 58.973 58.000 -0.033 0.000 1.255 234 F CB -0.330 38.658 39.000 -0.019 0.000 0.997 234 F HN 0.065 nan 8.300 nan 0.000 0.479 235 L N 0.791 122.122 121.223 0.180 0.000 2.044 235 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 235 L C 2.360 179.214 176.870 -0.027 0.000 1.075 235 L CA 2.134 57.030 54.840 0.093 0.000 0.747 235 L CB -1.645 40.484 42.059 0.116 0.000 0.903 235 L HN 0.109 nan 8.230 nan 0.000 0.435 236 A N -0.500 122.286 122.820 -0.057 0.000 1.902 236 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 236 A C 1.412 178.933 177.584 -0.105 0.000 1.181 236 A CA 1.378 53.363 52.037 -0.086 0.000 0.623 236 A CB -1.014 17.907 19.000 -0.132 0.000 0.818 236 A HN 0.265 nan 8.150 nan 0.000 0.443 240 A N -0.368 122.425 122.820 -0.046 0.000 1.877 240 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 240 A C 2.257 179.822 177.584 -0.031 0.000 1.186 240 A CA 2.326 54.337 52.037 -0.043 0.000 0.620 240 A CB -0.974 17.987 19.000 -0.064 0.000 0.822 240 A HN 0.494 nan 8.150 nan 0.000 0.443 241 S N -0.612 115.075 115.700 -0.023 0.000 2.400 241 S HA -0.048 4.422 4.470 -0.000 0.000 0.232 241 S C 2.070 176.686 174.600 0.027 0.000 1.025 241 S CA 1.573 59.791 58.200 0.031 0.000 0.993 241 S CB -0.410 62.886 63.200 0.159 0.000 0.808 241 S HN 0.773 nan 8.310 nan 0.000 0.478 242 A N 1.095 123.917 122.820 0.004 0.000 1.872 242 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 242 A C 2.007 179.593 177.584 0.004 0.000 1.187 242 A CA 1.050 53.089 52.037 0.002 0.000 0.614 242 A CB -0.740 18.259 19.000 -0.003 0.000 0.826 242 A HN 0.482 nan 8.150 nan 0.000 0.442 243 L N 0.026 121.249 121.223 0.000 0.000 2.012 243 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 243 L C 2.537 179.406 176.870 -0.002 0.000 1.073 243 L CA 1.482 56.322 54.840 0.001 0.000 0.748 243 L CB -1.164 40.894 42.059 -0.002 0.000 0.891 243 L HN 0.381 nan 8.230 nan 0.000 0.431 244 L N -0.990 120.229 121.223 -0.006 0.000 1.943 244 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 244 L C 2.491 179.361 176.870 -0.001 0.000 1.074 244 L CA 1.403 56.238 54.840 -0.009 0.000 0.759 244 L CB -0.565 41.483 42.059 -0.018 0.000 0.888 244 L HN 0.156 nan 8.230 nan 0.000 0.433 245 R N 0.246 120.750 120.500 0.006 0.000 2.377 245 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 245 R C 1.329 177.633 176.300 0.007 0.000 1.075 245 R CA 0.635 56.741 56.100 0.010 0.000 1.035 245 R CB -0.497 29.815 30.300 0.020 0.000 0.857 245 R HN 0.626 nan 8.270 nan 0.000 0.475 246 G N 0.498 109.301 108.800 0.005 0.000 2.168 246 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.257 246 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.257 246 G C 0.362 175.265 174.900 0.006 0.000 0.997 246 G CA 0.491 45.594 45.100 0.006 0.000 0.708 246 G HN 0.316 nan 8.290 nan 0.000 0.520 247 V N -3.029 116.888 119.914 0.005 0.000 3.420 247 V HA 0.997 5.117 4.120 -0.000 0.000 0.295 247 V C 0.769 176.866 176.094 0.005 0.000 1.201 247 V CA -0.348 61.955 62.300 0.004 0.000 0.995 247 V CB 1.291 33.115 31.823 0.001 0.000 1.244 247 V HN 1.648 nan 8.190 nan 0.000 0.466 248 A N -0.188 122.635 122.820 0.005 0.000 2.282 248 A HA 0.824 5.144 4.320 -0.000 0.000 0.319 248 A C -2.582 175.004 177.584 0.004 0.000 1.121 248 A CA -2.044 49.998 52.037 0.007 0.000 0.836 248 A CB -0.049 18.957 19.000 0.009 0.000 1.146 248 A HN 0.817 nan 8.150 nan 0.000 0.494 249 P HA -0.001 nan 4.420 nan 0.000 0.255 249 P C -0.869 176.431 177.300 -0.000 0.000 1.161 249 P CA 0.806 63.907 63.100 0.002 0.000 0.768 249 P CB 0.219 31.929 31.700 0.017 0.000 0.746 250 D N 2.266 122.655 120.400 -0.018 0.000 2.687 250 D HA 0.322 4.962 4.640 -0.000 0.000 0.264 250 D C 0.818 177.090 176.300 -0.046 0.000 1.091 250 D CA -0.809 53.178 54.000 -0.022 0.000 1.123 250 D CB 0.823 41.607 40.800 -0.026 0.000 1.407 250 D HN 0.150 nan 8.370 nan 0.000 0.591 251 A N -0.243 122.548 122.820 -0.050 0.000 1.972 251 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 251 A C 2.064 179.564 177.584 -0.140 0.000 1.169 251 A CA 1.414 53.405 52.037 -0.076 0.000 0.635 251 A CB -0.771 18.192 19.000 -0.061 0.000 0.810 251 A HN 0.442 nan 8.150 nan 0.000 0.446 252 L N -0.550 120.572 121.223 -0.169 0.000 2.217 252 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 252 L C 2.560 179.178 176.870 -0.420 0.000 1.107 252 L CA 1.773 56.427 54.840 -0.310 0.000 0.783 252 L CB -0.682 41.213 42.059 -0.272 0.000 0.919 252 L HN 0.320 nan 8.230 nan 0.000 0.442 253 A N -0.698 121.988 122.820 -0.223 0.000 1.933 253 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 253 A C 2.109 179.555 177.584 -0.229 0.000 1.175 253 A CA 1.872 53.814 52.037 -0.159 0.000 0.628 253 A CB -0.715 18.230 19.000 -0.092 0.000 0.814 253 A HN 0.432 nan 8.150 nan 0.000 0.444 254 L N -0.582 120.514 121.223 -0.211 0.000 2.156 254 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 254 L C 2.923 179.671 176.870 -0.203 0.000 1.095 254 L CA 1.415 56.123 54.840 -0.221 0.000 0.770 254 L CB -0.557 41.483 42.059 -0.031 0.000 0.914 254 L HN 0.361 nan 8.230 nan 0.000 0.439 255 A N -1.082 121.610 122.820 -0.214 0.000 1.933 255 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 255 A C 2.130 179.637 177.584 -0.127 0.000 1.175 255 A CA 1.716 53.639 52.037 -0.190 0.000 0.628 255 A CB -0.826 18.019 19.000 -0.258 0.000 0.814 255 A HN 0.549 nan 8.150 nan 0.000 0.444 256 H N -1.107 117.877 119.070 -0.144 0.000 2.372 256 H HA 0.114 4.670 4.556 -0.000 0.000 0.301 256 H C 2.538 177.748 175.328 -0.196 0.000 1.065 256 H CA 0.631 56.593 56.048 -0.143 0.000 1.364 256 H CB 0.039 29.719 29.762 -0.136 0.000 1.406 256 H HN 0.548 nan 8.280 nan 0.000 0.521 257 A N 0.576 123.253 122.820 -0.238 0.000 1.933 257 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 257 A C 2.398 179.861 177.584 -0.202 0.000 1.175 257 A CA 1.804 53.540 52.037 -0.502 0.000 0.628 257 A CB -0.541 17.576 19.000 -1.470 0.000 0.814 257 A HN 0.316 nan 8.150 nan 0.000 0.444 258 S N -0.328 115.346 115.700 -0.042 0.000 2.382 258 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 258 S C 2.034 176.685 174.600 0.086 0.000 1.027 258 S CA 1.350 59.654 58.200 0.174 0.000 0.991 258 S CB -0.287 62.986 63.200 0.121 0.000 0.823 258 S HN 0.632 nan 8.310 nan 0.000 0.469 259 R N 1.270 121.793 120.500 0.038 0.000 2.073 259 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 259 R C 2.651 178.969 176.300 0.031 0.000 1.120 259 R CA 1.142 57.263 56.100 0.035 0.000 0.967 259 R CB -0.516 29.807 30.300 0.038 0.000 0.862 259 R HN 0.406 nan 8.270 nan 0.000 0.436 260 A N 1.495 124.322 122.820 0.012 0.000 1.877 260 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 260 A C 2.387 180.001 177.584 0.050 0.000 1.186 260 A CA 1.705 53.745 52.037 0.006 0.000 0.620 260 A CB -0.661 18.313 19.000 -0.042 0.000 0.822 260 A HN 0.385 nan 8.150 nan 0.000 0.443 261 A N -0.295 122.576 122.820 0.086 0.000 1.972 261 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 261 A C 2.422 180.070 177.584 0.106 0.000 1.169 261 A CA 1.924 54.039 52.037 0.130 0.000 0.635 261 A CB -0.835 18.299 19.000 0.224 0.000 0.810 261 A HN 1.037 nan 8.150 nan 0.000 0.446 262 A N -0.146 122.724 122.820 0.083 0.000 1.969 262 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 262 A C 2.064 179.684 177.584 0.059 0.000 1.169 262 A CA 1.378 53.452 52.037 0.062 0.000 0.635 262 A CB -0.507 18.521 19.000 0.047 0.000 0.810 262 A HN 0.495 nan 8.150 nan 0.000 0.445 263 I N -0.661 119.946 120.570 0.062 0.000 2.252 263 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 263 I C 2.593 178.759 176.117 0.081 0.000 1.102 263 I CA 1.641 62.977 61.300 0.061 0.000 1.385 263 I CB -0.578 37.456 38.000 0.056 0.000 1.064 263 I HN 0.226 nan 8.210 nan 0.000 0.414 264 T N 0.835 115.460 114.554 0.119 0.000 2.652 264 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 264 T C 1.922 176.686 174.700 0.106 0.000 1.039 264 T CA 1.922 64.120 62.100 0.164 0.000 1.153 264 T CB -0.460 68.564 68.868 0.262 0.000 0.863 264 T HN 0.374 nan 8.240 nan 0.000 0.428 265 V N 1.375 121.344 119.914 0.091 0.000 3.078 265 V HA -0.004 4.115 4.120 -0.000 0.000 0.265 265 V C 2.164 178.285 176.094 0.044 0.000 1.122 265 V CA 1.550 63.888 62.300 0.064 0.000 1.141 265 V CB -1.136 30.722 31.823 0.058 0.000 0.735 265 V HN 0.544 nan 8.190 nan 0.000 0.498 266 S N -0.275 115.451 115.700 0.043 0.000 2.593 266 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 266 S C 0.739 175.353 174.600 0.023 0.000 0.966 266 S CA -0.460 57.758 58.200 0.031 0.000 0.914 266 S CB -0.227 62.991 63.200 0.030 0.000 0.776 266 S HN 0.752 nan 8.310 nan 0.000 0.523 267 R N 0.768 121.280 120.500 0.021 0.000 2.807 267 R HA 0.536 4.876 4.340 -0.000 0.000 0.276 267 R C -0.656 175.638 176.300 -0.011 0.000 0.979 267 R CA -1.009 55.093 56.100 0.005 0.000 0.928 267 R CB 1.059 31.360 30.300 0.002 0.000 1.191 267 R HN 0.117 nan 8.270 nan 0.000 0.471 268 R N 0.925 121.415 120.500 -0.017 0.000 2.539 268 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 268 R C 0.637 176.906 176.300 -0.053 0.000 1.077 268 R CA 0.395 56.481 56.100 -0.023 0.000 1.097 268 R CB 0.657 30.948 30.300 -0.014 0.000 1.018 268 R HN 0.913 nan 8.270 nan 0.000 0.483 269 G N 0.967 109.735 108.800 -0.053 0.000 2.660 269 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 269 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 269 G C 0.129 174.923 174.900 -0.176 0.000 1.345 269 G CA -0.025 45.022 45.100 -0.089 0.000 0.877 269 G HN 0.514 nan 8.290 nan 0.000 0.549 270 T N -0.323 114.072 114.554 -0.266 0.000 3.507 270 T HA 0.327 4.677 4.350 -0.000 0.000 0.197 270 T C 2.287 176.383 174.700 -1.006 0.000 0.847 270 T CA 1.088 62.904 62.100 -0.473 0.000 1.531 270 T CB -0.562 68.158 68.868 -0.247 0.000 1.834 270 T HN 1.144 nan 8.240 nan 0.000 0.433 271 L N 1.636 122.453 121.223 -0.678 0.000 2.081 271 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 271 L C 2.361 178.985 176.870 -0.409 0.000 1.080 271 L CA 1.941 56.453 54.840 -0.546 0.000 0.754 271 L CB -0.949 41.001 42.059 -0.182 0.000 0.893 271 L HN 0.346 nan 8.230 nan 0.000 0.433 272 S N -1.450 114.076 115.700 -0.291 0.000 2.515 272 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 272 S C 1.724 176.232 174.600 -0.153 0.000 0.987 272 S CA 0.736 58.846 58.200 -0.150 0.000 0.936 272 S CB -0.276 62.878 63.200 -0.077 0.000 0.766 272 S HN 0.663 nan 8.310 nan 0.000 0.528 273 A N -0.047 122.600 122.820 -0.288 0.000 2.303 273 A HA 0.425 4.745 4.320 -0.000 0.000 0.217 273 A C 0.081 177.651 177.584 -0.023 0.000 1.205 273 A CA -0.367 51.574 52.037 -0.160 0.000 0.875 273 A CB -0.093 18.810 19.000 -0.162 0.000 0.910 273 A HN 0.380 nan 8.150 nan 0.000 0.501 274 F N 0.908 120.863 119.950 0.007 0.000 2.459 274 F HA 0.390 4.917 4.527 -0.000 0.000 0.346 274 F C -2.091 173.709 175.800 0.001 0.000 1.128 274 F CA -2.792 55.211 58.000 0.004 0.000 1.268 274 F CB -0.283 38.716 39.000 -0.001 0.000 1.161 274 F HN -0.044 nan 8.300 nan 0.000 0.583 275 P HA 0.120 nan 4.420 nan 0.000 0.265 275 P C 0.128 177.474 177.300 0.077 0.000 1.193 275 P CA -0.034 63.125 63.100 0.097 0.000 0.765 275 P CB 0.430 32.161 31.700 0.052 0.000 0.823 276 G N 1.276 110.106 108.800 0.051 0.000 2.594 276 G HA2 0.039 3.999 3.960 -0.000 0.000 0.243 276 G HA3 0.039 3.999 3.960 -0.000 0.000 0.243 276 G C 1.345 176.255 174.900 0.016 0.000 1.229 276 G CA -0.139 44.983 45.100 0.037 0.000 0.843 276 G HN 0.454 nan 8.290 nan 0.000 0.578 277 S N 0.335 116.042 115.700 0.012 0.000 2.392 277 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 277 S C 2.421 177.013 174.600 -0.014 0.000 1.041 277 S CA 1.808 60.006 58.200 -0.004 0.000 1.026 277 S CB -0.218 62.981 63.200 -0.002 0.000 0.845 277 S HN 0.626 nan 8.310 nan 0.000 0.465 278 R N 0.243 120.738 120.500 -0.008 0.000 2.093 278 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 278 R C 2.362 178.651 176.300 -0.019 0.000 1.101 278 R CA 1.420 57.511 56.100 -0.014 0.000 0.979 278 R CB -0.228 30.067 30.300 -0.008 0.000 0.877 278 R HN 0.571 nan 8.270 nan 0.000 0.441 279 E N 0.783 120.976 120.200 -0.013 0.000 2.153 279 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 279 E C 1.931 178.510 176.600 -0.035 0.000 0.988 279 E CA 0.907 57.298 56.400 -0.016 0.000 0.811 279 E CB -0.054 29.645 29.700 -0.001 0.000 0.746 279 E HN 0.290 nan 8.360 nan 0.000 0.466 280 L N 0.530 121.728 121.223 -0.042 0.000 2.072 280 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 280 L C 2.576 179.387 176.870 -0.097 0.000 1.079 280 L CA 0.873 55.670 54.840 -0.071 0.000 0.752 280 L CB -0.379 41.640 42.059 -0.066 0.000 0.906 280 L HN 0.136 nan 8.230 nan 0.000 0.436 281 A N 0.094 122.870 122.820 -0.073 0.000 1.902 281 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 281 A C 2.528 180.062 177.584 -0.084 0.000 1.181 281 A CA 1.662 53.653 52.037 -0.077 0.000 0.623 281 A CB -0.689 18.280 19.000 -0.051 0.000 0.818 281 A HN 0.384 nan 8.150 nan 0.000 0.443 282 A N -0.620 122.161 122.820 -0.065 0.000 1.902 282 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 282 A C 2.155 179.690 177.584 -0.082 0.000 1.181 282 A CA 1.677 53.681 52.037 -0.057 0.000 0.623 282 A CB -0.589 18.389 19.000 -0.036 0.000 0.818 282 A HN 0.549 nan 8.150 nan 0.000 0.443 283 L N -0.359 120.799 121.223 -0.108 0.000 2.017 283 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 283 L C 2.268 178.931 176.870 -0.344 0.000 1.073 283 L CA 1.601 56.348 54.840 -0.155 0.000 0.745 283 L CB -0.292 41.682 42.059 -0.142 0.000 0.894 283 L HN 0.403 nan 8.230 nan 0.000 0.432 284 L N -0.810 120.180 121.223 -0.389 0.000 2.362 284 L HA -0.059 4.281 4.340 -0.000 0.000 0.219 284 L C 1.253 177.939 176.870 -0.307 0.000 1.134 284 L CA 0.528 55.034 54.840 -0.557 0.000 0.807 284 L CB -1.254 40.614 42.059 -0.318 0.000 0.927 284 L HN 0.446 nan 8.230 nan 0.000 0.447 285 T N 0.000 114.457 114.554 -0.162 0.000 3.816 285 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 285 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 285 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658