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_B DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILXX DATA SEQUENCE ADGXNAIITT 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 0.000 176.880 176.870 0.017 0.000 1.165 -1 L CA 0.000 54.855 54.840 0.026 0.000 0.813 -1 L CB 0.000 42.073 42.059 0.023 0.000 0.961 3 V N 4.392 124.264 119.914 -0.070 0.000 2.417 3 V HA 0.484 4.604 4.120 0.000 0.000 0.291 3 V C -1.053 174.986 176.094 -0.092 0.000 1.024 3 V CA -0.561 61.740 62.300 0.002 0.000 0.861 3 V CB 1.327 33.157 31.823 0.012 0.000 0.985 3 V HN 0.564 nan 8.190 nan 0.000 0.436 4 Y N 3.090 123.427 120.300 0.062 0.000 2.341 4 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 4 Y C 0.061 176.007 175.900 0.077 0.000 1.014 4 Y CA -0.735 57.406 58.100 0.069 0.000 1.111 4 Y CB 2.059 40.564 38.460 0.075 0.000 1.194 4 Y HN 0.358 nan 8.280 nan 0.000 0.462 5 V N 3.028 123.060 119.914 0.197 0.000 2.407 5 V HA 0.334 4.454 4.120 0.000 0.000 0.291 5 V C -0.449 175.759 176.094 0.190 0.000 1.018 5 V CA -0.952 61.447 62.300 0.166 0.000 0.842 5 V CB 1.655 33.547 31.823 0.115 0.000 0.996 5 V HN 0.841 nan 8.190 nan 0.000 0.426 6 T N 1.646 116.316 114.554 0.193 0.000 2.753 6 T HA 0.839 5.189 4.350 0.000 0.000 0.297 6 T C 0.269 175.203 174.700 0.390 0.000 0.981 6 T CA 0.053 62.306 62.100 0.256 0.000 0.956 6 T CB 1.415 70.354 68.868 0.118 0.000 0.936 6 T HN 1.026 nan 8.240 nan 0.000 0.463 7 G N 2.981 112.028 108.800 0.412 0.000 2.588 7 G HA2 0.536 4.496 3.960 0.000 0.000 0.281 7 G HA3 0.536 4.496 3.960 0.000 0.000 0.281 7 G C -1.564 173.433 174.900 0.161 0.000 1.223 7 G CA -1.053 44.159 45.100 0.185 0.000 0.871 7 G HN 0.987 nan 8.290 nan 0.000 0.492 8 N N -1.429 117.267 118.700 -0.007 0.000 2.404 8 N HA 0.729 5.469 4.740 0.000 0.000 0.297 8 N C -1.139 174.403 175.510 0.053 0.000 1.163 8 N CA -0.875 52.186 53.050 0.019 0.000 0.864 8 N CB 3.053 41.506 38.487 -0.056 0.000 1.247 8 N HN 0.568 nan 8.380 nan 0.000 0.510 9 I N 0.728 121.335 120.570 0.062 0.000 2.569 9 I HA 0.410 4.580 4.170 0.000 0.000 0.290 9 I C -0.928 175.248 176.117 0.098 0.000 1.088 9 I CA -0.165 61.184 61.300 0.082 0.000 1.047 9 I CB 2.029 40.076 38.000 0.078 0.000 1.237 9 I HN 0.992 nan 8.210 nan 0.000 0.421 10 T N 3.491 118.115 114.554 0.116 0.000 2.716 10 T HA 0.600 4.950 4.350 0.000 0.000 0.286 10 T C -1.380 173.420 174.700 0.167 0.000 1.052 10 T CA -0.731 61.447 62.100 0.131 0.000 1.024 10 T CB 1.713 70.641 68.868 0.100 0.000 1.349 10 T HN 0.428 nan 8.240 nan 0.000 0.525 11 V N 1.387 121.388 119.914 0.145 0.000 2.407 11 V HA 0.527 4.647 4.120 0.000 0.000 0.291 11 V C -1.594 174.540 176.094 0.067 0.000 1.018 11 V CA -0.654 61.728 62.300 0.137 0.000 0.842 11 V CB 1.195 33.052 31.823 0.055 0.000 0.996 11 V HN 0.950 nan 8.190 nan 0.000 0.426 12 D N 5.272 125.713 120.400 0.068 0.000 2.225 12 D HA 0.417 5.057 4.640 0.000 0.000 0.248 12 D C -0.280 176.039 176.300 0.033 0.000 1.096 12 D CA 0.145 54.178 54.000 0.054 0.000 0.863 12 D CB 1.660 42.496 40.800 0.060 0.000 1.156 12 D HN 0.654 nan 8.370 nan 0.000 0.450 13 E N 0.816 121.064 120.200 0.081 0.000 2.155 13 E HA 0.278 4.628 4.350 0.000 0.000 0.264 13 E C -0.715 176.037 176.600 0.253 0.000 0.886 13 E CA -0.596 55.899 56.400 0.159 0.000 0.752 13 E CB 1.485 31.375 29.700 0.316 0.000 1.133 13 E HN 0.196 nan 8.360 nan 0.000 0.414 14 T N 3.161 117.788 114.554 0.122 0.000 2.744 14 T HA 0.288 4.638 4.350 0.000 0.000 0.291 14 T C -0.980 173.753 174.700 0.056 0.000 0.957 14 T CA -0.413 61.751 62.100 0.107 0.000 1.002 14 T CB 0.237 69.108 68.868 0.004 0.000 0.919 14 T HN 0.258 nan 8.240 nan 0.000 0.468 15 W N 1.883 123.167 121.300 -0.027 0.000 2.600 15 W HA 0.550 5.210 4.660 0.000 0.000 0.325 15 W C 0.189 176.700 176.519 -0.014 0.000 1.034 15 W CA -0.765 56.567 57.345 -0.023 0.000 1.226 15 W CB 1.599 31.046 29.460 -0.023 0.000 1.379 15 W HN 0.459 nan 8.180 nan 0.000 0.466 16 S N 5.256 121.032 115.700 0.128 0.000 2.429 16 S HA 0.812 5.282 4.470 0.000 0.000 0.302 16 S C -0.553 174.116 174.600 0.115 0.000 1.115 16 S CA -0.457 57.795 58.200 0.087 0.000 1.095 16 S CB -0.312 62.900 63.200 0.021 0.000 0.987 16 S HN 0.416 nan 8.310 nan 0.000 0.474 17 I N 2.399 123.032 120.570 0.104 0.000 3.095 17 I HA 0.614 4.784 4.170 0.000 0.000 0.310 17 I C -1.974 174.181 176.117 0.064 0.000 1.196 17 I CA -2.405 58.954 61.300 0.098 0.000 0.985 17 I CB 1.787 39.854 38.000 0.111 0.000 1.250 17 I HN 0.349 nan 8.210 nan 0.000 0.446 18 P HA -0.092 nan 4.420 nan 0.000 0.215 18 P C -0.593 176.727 177.300 0.033 0.000 1.157 18 P CA 1.544 64.668 63.100 0.040 0.000 0.868 18 P CB -0.117 31.607 31.700 0.040 0.000 0.788 19 D N -2.233 118.187 120.400 0.033 0.000 2.884 19 D HA 0.037 4.677 4.640 0.000 0.000 0.255 19 D C -0.443 175.867 176.300 0.017 0.000 1.142 19 D CA -0.733 53.281 54.000 0.024 0.000 0.726 19 D CB 0.061 40.872 40.800 0.017 0.000 1.436 19 D HN -0.053 nan 8.370 nan 0.000 0.441 20 I N 1.319 121.894 120.570 0.009 0.000 3.045 20 I HA -0.026 4.144 4.170 0.000 0.000 0.306 20 I C -1.265 174.847 176.117 -0.009 0.000 1.232 20 I CA -0.413 60.884 61.300 -0.005 0.000 1.415 20 I CB -0.575 37.419 38.000 -0.010 0.000 1.364 20 I HN 0.204 nan 8.210 nan 0.000 0.538 21 P HA 0.048 nan 4.420 nan 0.000 0.272 21 P C -1.014 176.274 177.300 -0.021 0.000 1.248 21 P CA -0.177 62.911 63.100 -0.019 0.000 0.799 21 P CB 0.522 32.202 31.700 -0.033 0.000 0.997 22 K N 1.107 121.496 120.400 -0.019 0.000 2.626 22 K HA 0.220 4.540 4.320 0.000 0.000 0.223 22 K C -0.618 175.970 176.600 -0.020 0.000 0.992 22 K CA -0.774 55.502 56.287 -0.018 0.000 1.024 22 K CB 0.972 33.465 32.500 -0.012 0.000 1.225 22 K HN 0.304 nan 8.250 nan 0.000 0.498 23 K N 0.944 121.330 120.400 -0.024 0.000 4.456 23 K HA -0.318 4.002 4.320 0.000 0.000 0.525 23 K C 0.811 177.398 176.600 -0.022 0.000 1.365 23 K CA 1.125 57.398 56.287 -0.024 0.000 1.087 23 K CB -0.729 31.759 32.500 -0.020 0.000 1.880 23 K HN 1.126 nan 8.250 nan 0.000 0.270 24 G N 0.791 109.576 108.800 -0.025 0.000 2.345 24 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 24 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 24 G C 0.243 175.128 174.900 -0.025 0.000 1.058 24 G CA 0.073 45.159 45.100 -0.022 0.000 0.632 24 G HN 1.148 nan 8.290 nan 0.000 0.508 25 A N 0.317 123.122 122.820 -0.025 0.000 2.477 25 A HA 0.652 4.972 4.320 0.000 0.000 0.246 25 A C 0.608 178.168 177.584 -0.040 0.000 1.078 25 A CA 1.359 53.381 52.037 -0.026 0.000 0.770 25 A CB 0.686 19.674 19.000 -0.020 0.000 1.011 25 A HN 1.512 nan 8.150 nan 0.000 0.494 26 S N 2.195 117.867 115.700 -0.046 0.000 2.667 26 S HA 0.565 5.035 4.470 0.000 0.000 0.304 26 S C -0.164 174.380 174.600 -0.094 0.000 1.135 26 S CA -0.672 57.481 58.200 -0.077 0.000 1.125 26 S CB -0.433 62.719 63.200 -0.080 0.000 0.996 26 S HN 0.770 nan 8.310 nan 0.000 0.474 27 I N 1.430 121.942 120.570 -0.095 0.000 3.205 27 I HA 0.692 4.862 4.170 0.000 0.000 0.310 27 I C -0.519 175.511 176.117 -0.145 0.000 1.089 27 I CA -0.935 60.325 61.300 -0.067 0.000 1.023 27 I CB 1.314 39.315 38.000 0.002 0.000 1.269 27 I HN 0.447 nan 8.210 nan 0.000 0.512 28 H N 0.099 119.195 119.070 0.043 0.000 2.616 28 H HA 0.776 5.332 4.556 0.000 0.000 0.353 28 H C -0.378 175.004 175.328 0.089 0.000 1.170 28 H CA -0.358 55.728 56.048 0.064 0.000 1.212 28 H CB 2.055 31.844 29.762 0.045 0.000 1.653 28 H HN 0.970 nan 8.280 nan 0.000 0.537 29 G N 0.122 109.085 108.800 0.272 0.000 2.649 29 G HA2 0.442 4.402 3.960 0.000 0.000 0.290 29 G HA3 0.442 4.402 3.960 0.000 0.000 0.290 29 G C -1.634 173.376 174.900 0.184 0.000 1.426 29 G CA -0.443 44.803 45.100 0.244 0.000 0.794 29 G HN 0.434 nan 8.290 nan 0.000 0.483 30 V N 0.452 120.412 119.914 0.077 0.000 2.555 30 V HA 0.489 4.609 4.120 0.000 0.000 0.302 30 V C 0.133 176.001 176.094 -0.376 0.000 1.038 30 V CA -0.895 61.337 62.300 -0.115 0.000 0.887 30 V CB 1.833 33.603 31.823 -0.089 0.000 0.991 30 V HN 0.723 nan 8.190 nan 0.000 0.434 31 K N 3.607 123.570 120.400 -0.729 0.000 2.183 31 K HA 0.284 4.604 4.320 0.000 0.000 0.272 31 K C 0.834 177.073 176.600 -0.602 0.000 1.113 31 K CA -0.258 55.311 56.287 -1.197 0.000 0.949 31 K CB 0.740 32.397 32.500 -1.405 0.000 1.365 31 K HN 0.565 nan 8.250 nan 0.000 0.420 32 V N 2.021 121.683 119.914 -0.420 0.000 2.231 32 V HA -0.285 3.835 4.120 0.000 0.000 0.250 32 V C 0.913 176.879 176.094 -0.213 0.000 1.058 32 V CA 1.942 64.103 62.300 -0.233 0.000 1.022 32 V CB -0.809 30.931 31.823 -0.137 0.000 0.640 32 V HN 0.965 nan 8.190 nan 0.000 0.445 33 S N -2.649 112.918 115.700 -0.222 0.000 2.656 33 S HA 0.446 4.916 4.470 0.000 0.000 0.265 33 S C -1.519 172.981 174.600 -0.167 0.000 1.110 33 S CA -0.979 57.117 58.200 -0.173 0.000 0.821 33 S CB 2.056 65.196 63.200 -0.100 0.000 1.099 33 S HN 0.300 nan 8.310 nan 0.000 0.471 34 Q N 0.061 119.762 119.800 -0.164 0.000 2.365 34 Q HA 0.704 5.044 4.340 0.000 0.000 0.269 34 Q C -1.834 174.151 176.000 -0.024 0.000 1.061 34 Q CA -0.585 55.082 55.803 -0.226 0.000 0.816 34 Q CB 2.065 30.442 28.738 -0.603 0.000 1.325 34 Q HN 0.711 nan 8.270 nan 0.000 0.446 35 D N 0.746 121.185 120.400 0.064 0.000 2.661 35 D HA 0.386 5.027 4.640 0.000 0.000 0.228 35 D C -1.001 175.491 176.300 0.319 0.000 1.210 35 D CA -0.530 53.619 54.000 0.249 0.000 0.826 35 D CB 1.901 42.745 40.800 0.074 0.000 1.542 35 D HN 0.336 nan 8.370 nan 0.000 0.447 36 I N 1.917 122.678 120.570 0.318 0.000 2.436 36 I HA 0.390 4.560 4.170 0.000 0.000 0.289 36 I C 1.034 177.255 176.117 0.173 0.000 1.083 36 I CA 0.397 61.847 61.300 0.250 0.000 1.372 36 I CB 0.422 38.497 38.000 0.126 0.000 1.408 36 I HN 0.372 nan 8.210 nan 0.000 0.516 37 G N 3.706 112.604 108.800 0.164 0.000 2.971 37 G HA2 0.726 4.686 3.960 0.000 0.000 0.235 37 G HA3 0.726 4.686 3.960 0.000 0.000 0.235 37 G C -0.245 174.734 174.900 0.133 0.000 1.351 37 G CA -0.470 44.715 45.100 0.142 0.000 1.039 37 G HN 0.935 nan 8.290 nan 0.000 0.563 38 G N -0.906 107.961 108.800 0.112 0.000 3.421 38 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 38 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 38 G C 0.531 175.483 174.900 0.087 0.000 1.056 38 G CA 0.256 45.407 45.100 0.084 0.000 0.891 38 G HN 0.658 nan 8.290 nan 0.000 0.514 39 K N 1.232 121.670 120.400 0.063 0.000 2.113 39 K HA -0.149 4.171 4.320 0.000 0.000 0.208 39 K C 2.745 179.376 176.600 0.052 0.000 1.047 39 K CA 1.803 58.124 56.287 0.058 0.000 0.928 39 K CB -0.087 32.438 32.500 0.041 0.000 0.716 39 K HN 0.733 nan 8.250 nan 0.000 0.446 40 G N 1.220 110.049 108.800 0.048 0.000 2.402 40 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 40 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 40 G C 1.665 176.606 174.900 0.069 0.000 1.162 40 G CA 0.885 46.023 45.100 0.064 0.000 0.777 40 G HN 0.356 nan 8.290 nan 0.000 0.539 41 A N 1.331 124.197 122.820 0.076 0.000 1.873 41 A HA -0.055 4.265 4.320 0.000 0.000 0.215 41 A C 2.292 179.927 177.584 0.085 0.000 1.186 41 A CA 1.857 53.943 52.037 0.082 0.000 0.616 41 A CB -0.463 18.595 19.000 0.097 0.000 0.823 41 A HN 0.326 nan 8.150 nan 0.000 0.442 42 N N 0.087 118.850 118.700 0.106 0.000 2.104 42 N HA -0.173 4.567 4.740 0.000 0.000 0.190 42 N C 1.897 177.350 175.510 -0.095 0.000 1.024 42 N CA 1.747 54.847 53.050 0.082 0.000 0.853 42 N CB -0.512 38.059 38.487 0.140 0.000 1.008 42 N HN 0.674 nan 8.380 nan 0.000 0.424 43 Q N 0.090 119.861 119.800 -0.047 0.000 2.079 43 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 43 Q C 2.073 178.049 176.000 -0.039 0.000 0.974 43 Q CA 1.304 57.072 55.803 -0.060 0.000 0.840 43 Q CB -0.097 28.640 28.738 -0.001 0.000 0.898 43 Q HN 0.396 nan 8.270 nan 0.000 0.430 44 A N 0.922 123.741 122.820 -0.001 0.000 1.898 44 A HA -0.154 4.166 4.320 0.000 0.000 0.216 44 A C 2.024 179.601 177.584 -0.012 0.000 1.181 44 A CA 1.028 53.068 52.037 0.004 0.000 0.620 44 A CB -0.564 18.453 19.000 0.028 0.000 0.819 44 A HN 0.276 nan 8.150 nan 0.000 0.442 45 I N -0.305 120.263 120.570 -0.003 0.000 2.142 45 I HA -0.258 3.912 4.170 0.000 0.000 0.240 45 I C 2.286 178.389 176.117 -0.023 0.000 1.078 45 I CA 1.447 62.751 61.300 0.007 0.000 1.343 45 I CB -0.403 37.637 38.000 0.067 0.000 1.046 45 I HN 0.283 nan 8.210 nan 0.000 0.405 46 I N 0.089 120.608 120.570 -0.086 0.000 2.264 46 I HA -0.301 3.869 4.170 0.000 0.000 0.248 46 I C 2.478 178.547 176.117 -0.081 0.000 1.111 46 I CA 1.060 62.286 61.300 -0.123 0.000 1.382 46 I CB -0.296 37.548 38.000 -0.261 0.000 1.060 46 I HN 0.228 nan 8.210 nan 0.000 0.418 47 L N 0.856 122.038 121.223 -0.069 0.000 2.017 47 L HA -0.218 4.122 4.340 0.000 0.000 0.208 47 L C 2.891 179.736 176.870 -0.042 0.000 1.073 47 L CA 2.349 57.159 54.840 -0.050 0.000 0.745 47 L CB -0.876 41.163 42.059 -0.033 0.000 0.894 47 L HN 0.397 nan 8.230 nan 0.000 0.432 48 S N -0.896 114.782 115.700 -0.036 0.000 2.399 48 S HA -0.181 4.290 4.470 0.000 0.000 0.231 48 S C 2.024 176.606 174.600 -0.030 0.000 1.022 48 S CA 0.681 58.861 58.200 -0.034 0.000 0.983 48 S CB -0.557 62.625 63.200 -0.030 0.000 0.803 48 S HN 0.463 nan 8.310 nan 0.000 0.480 49 R N 0.318 120.802 120.500 -0.026 0.000 2.148 49 R HA 0.057 4.397 4.340 0.000 0.000 0.227 49 R C 2.155 178.436 176.300 -0.032 0.000 1.103 49 R CA 1.257 57.344 56.100 -0.021 0.000 0.983 49 R CB -1.118 29.177 30.300 -0.007 0.000 0.874 49 R HN 0.478 nan 8.270 nan 0.000 0.451 50 C N -0.155 119.120 119.300 -0.041 0.000 2.472 50 C HA 0.118 4.578 4.460 0.000 0.000 0.278 50 C C 1.586 176.550 174.990 -0.044 0.000 1.447 50 C CA 0.807 59.795 59.018 -0.050 0.000 1.773 50 C CB -0.891 26.814 27.740 -0.058 0.000 1.793 50 C HN 0.815 nan 8.230 nan 0.000 0.544 51 G N 0.058 108.836 108.800 -0.037 0.000 2.131 51 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 51 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 51 G C -0.364 174.517 174.900 -0.032 0.000 1.000 51 G CA -0.439 44.641 45.100 -0.033 0.000 0.680 51 G HN 0.345 nan 8.290 nan 0.000 0.514 52 I N 1.142 121.692 120.570 -0.034 0.000 2.385 52 I HA 0.341 4.511 4.170 0.000 0.000 0.294 52 I C 0.745 176.836 176.117 -0.042 0.000 0.988 52 I CA -1.434 59.847 61.300 -0.033 0.000 1.265 52 I CB 1.669 39.651 38.000 -0.030 0.000 1.388 52 I HN 0.265 nan 8.210 nan 0.000 0.480 53 E N 4.767 124.939 120.200 -0.046 0.000 2.238 53 E HA 0.137 4.487 4.350 0.000 0.000 0.264 53 E C -0.960 175.580 176.600 -0.100 0.000 1.136 53 E CA 0.181 56.542 56.400 -0.066 0.000 0.929 53 E CB 0.291 29.954 29.700 -0.061 0.000 1.010 53 E HN 0.614 nan 8.360 nan 0.000 0.440 54 T N 4.674 119.166 114.554 -0.103 0.000 2.887 54 T HA 0.483 4.833 4.350 0.000 0.000 0.288 54 T C -0.572 174.034 174.700 -0.156 0.000 1.021 54 T CA -0.716 61.310 62.100 -0.124 0.000 1.000 54 T CB 1.404 70.231 68.868 -0.068 0.000 1.034 54 T HN 0.388 nan 8.240 nan 0.000 0.467 55 R N 1.790 122.166 120.500 -0.207 0.000 2.502 55 R HA 0.597 4.937 4.340 0.000 0.000 0.300 55 R C -1.688 174.588 176.300 -0.039 0.000 0.984 55 R CA -0.781 55.215 56.100 -0.174 0.000 0.882 55 R CB 0.843 30.916 30.300 -0.378 0.000 1.180 55 R HN 0.425 nan 8.270 nan 0.000 0.444 56 L N 6.149 127.376 121.223 0.007 0.000 2.282 56 L HA 0.550 4.890 4.340 0.000 0.000 0.288 56 L C -1.134 175.799 176.870 0.105 0.000 1.033 56 L CA -0.138 54.742 54.840 0.067 0.000 0.807 56 L CB 1.304 43.394 42.059 0.052 0.000 1.209 56 L HN 0.666 nan 8.230 nan 0.000 0.423 57 I N 6.136 126.817 120.570 0.186 0.000 2.371 57 I HA 0.670 4.840 4.170 0.000 0.000 0.282 57 I C -0.270 176.116 176.117 0.449 0.000 1.031 57 I CA -0.293 61.167 61.300 0.268 0.000 1.180 57 I CB 0.924 39.072 38.000 0.247 0.000 1.336 57 I HN 0.811 nan 8.210 nan 0.000 0.467 58 A N 4.699 127.745 122.820 0.377 0.000 2.574 58 A HA 0.874 5.194 4.320 0.000 0.000 0.297 58 A C -0.801 176.625 177.584 -0.264 0.000 1.062 58 A CA -0.592 51.593 52.037 0.247 0.000 0.686 58 A CB 1.551 20.646 19.000 0.158 0.000 1.285 58 A HN 0.664 nan 8.150 nan 0.000 0.403 59 A N 0.683 123.038 122.820 -0.775 0.000 2.354 59 A HA 0.732 5.052 4.320 0.000 0.000 0.269 59 A C 0.261 177.728 177.584 -0.195 0.000 1.109 59 A CA 0.159 51.701 52.037 -0.824 0.000 0.800 59 A CB 0.497 18.696 19.000 -1.335 0.000 1.045 59 A HN 1.237 nan 8.150 nan 0.000 0.489 60 T N 0.884 115.473 114.554 0.060 0.000 2.893 60 T HA 0.637 4.988 4.350 0.000 0.000 0.291 60 T C 0.469 175.397 174.700 0.381 0.000 1.028 60 T CA 0.260 62.485 62.100 0.208 0.000 0.995 60 T CB 1.214 70.179 68.868 0.163 0.000 1.051 60 T HN 1.121 nan 8.240 nan 0.000 0.470 61 G N 1.080 110.114 108.800 0.389 0.000 2.537 61 G HA2 0.331 4.291 3.960 0.000 0.000 0.297 61 G HA3 0.331 4.291 3.960 0.000 0.000 0.297 61 G C 0.347 175.372 174.900 0.210 0.000 1.310 61 G CA -0.723 44.493 45.100 0.194 0.000 1.027 61 G HN 0.907 nan 8.290 nan 0.000 0.505 62 N N -1.139 117.533 118.700 -0.047 0.000 2.380 62 N HA 0.176 4.916 4.740 0.000 0.000 0.255 62 N C -0.453 175.054 175.510 -0.005 0.000 1.158 62 N CA -0.406 52.555 53.050 -0.149 0.000 0.878 62 N CB 0.555 38.980 38.487 -0.104 0.000 1.138 62 N HN 0.427 nan 8.380 nan 0.000 0.509 63 D N -1.045 119.570 120.400 0.360 0.000 2.689 63 D HA 0.303 4.943 4.640 0.000 0.000 0.255 63 D C 0.805 177.233 176.300 0.213 0.000 1.113 63 D CA -0.713 53.497 54.000 0.350 0.000 1.115 63 D CB 1.528 42.563 40.800 0.392 0.000 1.334 63 D HN -0.116 nan 8.370 nan 0.000 0.621 64 S N -0.556 115.187 115.700 0.071 0.000 2.381 64 S HA -0.216 4.254 4.470 0.000 0.000 0.230 64 S C 1.527 176.056 174.600 -0.120 0.000 1.052 64 S CA 1.455 59.644 58.200 -0.019 0.000 1.068 64 S CB -0.610 62.573 63.200 -0.028 0.000 0.918 64 S HN 0.455 nan 8.310 nan 0.000 0.448 65 N N 1.061 119.464 118.700 -0.495 0.000 2.142 65 N HA -0.042 4.698 4.740 0.000 0.000 0.186 65 N C 1.999 177.340 175.510 -0.281 0.000 1.023 65 N CA 1.232 53.962 53.050 -0.532 0.000 0.852 65 N CB -1.001 36.995 38.487 -0.818 0.000 0.998 65 N HN 0.481 nan 8.380 nan 0.000 0.424 66 G N 0.958 109.543 108.800 -0.358 0.000 2.459 66 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 66 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 66 G C 1.649 176.757 174.900 0.347 0.000 1.183 66 G CA 1.443 46.743 45.100 0.333 0.000 0.776 66 G HN 0.451 nan 8.290 nan 0.000 0.552 67 A N -0.497 122.435 122.820 0.187 0.000 1.969 67 A HA -0.022 4.298 4.320 0.000 0.000 0.218 67 A C 2.146 179.835 177.584 0.176 0.000 1.169 67 A CA 1.581 53.734 52.037 0.194 0.000 0.635 67 A CB -0.650 18.408 19.000 0.096 0.000 0.810 67 A HN 0.584 nan 8.150 nan 0.000 0.445 68 W N 0.693 121.995 121.300 0.003 0.000 2.379 68 W HA -0.135 4.525 4.660 0.000 0.000 0.307 68 W C 1.766 178.290 176.519 0.008 0.000 1.200 68 W CA 1.848 59.187 57.345 -0.009 0.000 1.297 68 W CB -0.231 29.202 29.460 -0.045 0.000 1.140 68 W HN 0.294 nan 8.180 nan 0.000 0.507 69 I N 0.453 121.110 120.570 0.145 0.000 2.127 69 I HA -0.363 3.807 4.170 0.000 0.000 0.241 69 I C 2.664 178.713 176.117 -0.114 0.000 1.075 69 I CA 1.739 63.033 61.300 -0.009 0.000 1.334 69 I CB -0.768 37.318 38.000 0.144 0.000 1.040 69 I HN -0.070 nan 8.210 nan 0.000 0.405 70 R N 0.321 120.816 120.500 -0.008 0.000 2.096 70 R HA -0.286 4.054 4.340 0.000 0.000 0.240 70 R C 2.346 178.586 176.300 -0.101 0.000 1.139 70 R CA 2.154 58.230 56.100 -0.039 0.000 0.952 70 R CB -0.426 29.891 30.300 0.029 0.000 0.854 70 R HN 0.375 nan 8.270 nan 0.000 0.436 71 Q N 0.606 120.326 119.800 -0.133 0.000 2.084 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 71 Q C 1.929 177.766 176.000 -0.271 0.000 0.978 71 Q CA 1.651 57.349 55.803 -0.176 0.000 0.844 71 Q CB -0.069 28.567 28.738 -0.170 0.000 0.898 71 Q HN 0.238 nan 8.270 nan 0.000 0.426 72 Q N -0.025 119.500 119.800 -0.458 0.000 2.016 72 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 72 Q C 2.148 177.994 176.000 -0.258 0.000 0.978 72 Q CA 1.119 56.636 55.803 -0.476 0.000 0.833 72 Q CB -0.373 27.874 28.738 -0.817 0.000 0.895 72 Q HN 0.422 nan 8.270 nan 0.000 0.427 73 I N 1.423 121.872 120.570 -0.202 0.000 2.315 73 I HA -0.259 3.912 4.170 0.000 0.000 0.251 73 I C 2.199 178.260 176.117 -0.093 0.000 1.125 73 I CA 1.213 62.445 61.300 -0.112 0.000 1.392 73 I CB -0.725 37.227 38.000 -0.079 0.000 1.065 73 I HN 0.275 nan 8.210 nan 0.000 0.424 74 K N 0.882 121.219 120.400 -0.105 0.000 2.281 74 K HA -0.164 4.156 4.320 0.000 0.000 0.203 74 K C 1.291 177.849 176.600 -0.069 0.000 1.046 74 K CA 1.019 57.259 56.287 -0.079 0.000 0.938 74 K CB 0.079 32.532 32.500 -0.078 0.000 0.737 74 K HN 0.383 nan 8.250 nan 0.000 0.458 75 N N 0.742 119.394 118.700 -0.081 0.000 2.336 75 N HA -0.016 4.724 4.740 0.000 0.000 0.189 75 N C -0.484 174.998 175.510 -0.045 0.000 1.113 75 N CA 0.505 53.518 53.050 -0.062 0.000 0.858 75 N CB 0.481 38.925 38.487 -0.071 0.000 0.970 75 N HN 0.151 nan 8.380 nan 0.000 0.471 76 E N 0.657 120.831 120.200 -0.044 0.000 2.202 76 E HA 0.240 4.590 4.350 0.000 0.000 0.272 76 E C -1.665 174.918 176.600 -0.028 0.000 0.951 76 E CA -1.928 54.456 56.400 -0.027 0.000 0.813 76 E CB 1.446 31.134 29.700 -0.019 0.000 1.151 76 E HN -0.029 nan 8.360 nan 0.000 0.398 77 P HA -0.008 nan 4.420 nan 0.000 0.247 77 P C 0.450 177.732 177.300 -0.032 0.000 1.225 77 P CA 0.174 63.257 63.100 -0.027 0.000 0.768 77 P CB 0.269 31.954 31.700 -0.025 0.000 1.020 81 L N 6.095 127.267 121.223 -0.085 0.000 2.388 81 L HA 0.783 5.123 4.340 0.000 0.000 0.264 81 L C -2.292 174.493 176.870 -0.141 0.000 0.998 81 L CA -1.592 53.107 54.840 -0.234 0.000 0.817 81 L CB 2.570 44.361 42.059 -0.447 0.000 1.338 81 L HN 0.480 nan 8.230 nan 0.000 0.414 82 P HA 0.034 nan 4.420 nan 0.000 0.275 82 P C -0.336 176.905 177.300 -0.097 0.000 1.266 82 P CA -0.214 62.800 63.100 -0.144 0.000 0.793 82 P CB 1.254 33.089 31.700 0.225 0.000 1.074 83 D N -0.083 120.275 120.400 -0.070 0.000 2.097 83 D HA -0.063 4.577 4.640 0.000 0.000 0.197 83 D C 1.531 177.732 176.300 -0.165 0.000 0.984 83 D CA 1.361 55.306 54.000 -0.091 0.000 0.826 83 D CB -0.626 40.148 40.800 -0.043 0.000 0.973 83 D HN 0.491 nan 8.370 nan 0.000 0.460 84 G N -1.109 107.578 108.800 -0.190 0.000 2.679 84 G HA2 0.135 4.095 3.960 0.000 0.000 0.202 84 G HA3 0.135 4.095 3.960 0.000 0.000 0.202 84 G C 0.138 174.795 174.900 -0.406 0.000 1.566 84 G CA -0.144 44.808 45.100 -0.246 0.000 1.074 84 G HN 0.240 nan 8.290 nan 0.000 0.564 85 H N -2.531 116.389 119.070 -0.250 0.000 2.908 85 H HA 0.559 5.115 4.556 0.000 0.000 0.350 85 H C -0.503 174.631 175.328 -0.323 0.000 1.217 85 H CA -0.362 55.599 56.048 -0.145 0.000 1.168 85 H CB 2.089 31.846 29.762 -0.009 0.000 1.891 85 H HN 0.356 nan 8.280 nan 0.000 0.566 86 F N -0.884 119.144 119.950 0.129 0.000 1.964 86 F HA 0.118 4.645 4.527 0.000 0.000 0.217 86 F C 1.482 177.288 175.800 0.010 0.000 1.267 86 F CA -0.288 57.742 58.000 0.050 0.000 1.271 86 F CB -0.445 38.561 39.000 0.010 0.000 1.937 86 F HN 0.334 nan 8.300 nan 0.000 0.147 87 N N 0.341 119.192 118.700 0.251 0.000 2.477 87 N HA 0.070 4.810 4.740 0.000 0.000 0.284 87 N C -0.664 174.793 175.510 -0.088 0.000 1.353 87 N CA 0.075 53.157 53.050 0.054 0.000 0.907 87 N CB 0.142 38.637 38.487 0.013 0.000 1.096 87 N HN 0.230 nan 8.380 nan 0.000 0.479 88 Q N 0.892 120.594 119.800 -0.164 0.000 2.425 88 Q HA 0.154 4.494 4.340 0.000 0.000 0.254 88 Q C -0.698 175.096 176.000 -0.343 0.000 1.032 88 Q CA -0.634 54.942 55.803 -0.379 0.000 0.798 88 Q CB 0.085 28.705 28.738 -0.197 0.000 1.210 88 Q HN 0.497 nan 8.270 nan 0.000 0.491 89 H N 1.353 120.462 119.070 0.066 0.000 3.163 89 H HA -0.020 4.536 4.556 0.000 0.000 0.321 89 H C -0.434 174.924 175.328 0.049 0.000 1.006 89 H CA 0.277 56.367 56.048 0.070 0.000 1.344 89 H CB 0.213 30.036 29.762 0.101 0.000 1.272 89 H HN 0.465 nan 8.280 nan 0.000 0.594 90 S N 2.887 118.684 115.700 0.163 0.000 2.564 90 S HA 0.185 4.655 4.470 0.000 0.000 0.278 90 S C 0.207 174.882 174.600 0.124 0.000 1.333 90 S CA -0.285 57.979 58.200 0.105 0.000 1.048 90 S CB 0.626 63.864 63.200 0.065 0.000 0.900 90 S HN 0.752 nan 8.310 nan 0.000 0.505 91 D N -0.328 120.127 120.400 0.092 0.000 2.671 91 D HA 0.487 5.127 4.640 0.000 0.000 0.273 91 D C -0.986 175.345 176.300 0.051 0.000 1.264 91 D CA -0.592 53.455 54.000 0.079 0.000 0.788 91 D CB 1.155 42.005 40.800 0.083 0.000 1.324 91 D HN 0.389 nan 8.370 nan 0.000 0.424 92 T N -1.237 113.345 114.554 0.047 0.000 2.916 92 T HA 0.593 4.943 4.350 0.000 0.000 0.298 92 T C -1.379 173.342 174.700 0.034 0.000 1.031 92 T CA -0.592 61.528 62.100 0.034 0.000 0.993 92 T CB 1.241 70.132 68.868 0.039 0.000 1.045 92 T HN 0.440 nan 8.240 nan 0.000 0.454 93 S N 4.378 120.083 115.700 0.008 0.000 2.420 93 S HA 0.542 5.012 4.470 0.000 0.000 0.313 93 S C -0.510 174.104 174.600 0.024 0.000 1.079 93 S CA -0.713 57.485 58.200 -0.003 0.000 1.104 93 S CB -0.510 62.621 63.200 -0.115 0.000 0.969 93 S HN 0.556 nan 8.310 nan 0.000 0.471 94 I N 6.108 126.732 120.570 0.089 0.000 2.291 94 I HA 0.401 4.571 4.170 0.000 0.000 0.292 94 I C 0.014 176.201 176.117 0.118 0.000 1.064 94 I CA -0.004 61.346 61.300 0.084 0.000 1.269 94 I CB 0.898 38.947 38.000 0.082 0.000 1.418 94 I HN 0.620 nan 8.210 nan 0.000 0.485 95 I N 8.258 128.869 120.570 0.069 0.000 2.330 95 I HA 0.427 4.598 4.170 0.000 0.000 0.286 95 I C -0.471 175.685 176.117 0.064 0.000 1.025 95 I CA -0.611 60.737 61.300 0.079 0.000 1.197 95 I CB 0.405 38.410 38.000 0.009 0.000 1.358 95 I HN 0.539 nan 8.210 nan 0.000 0.467 100 D N 2.082 122.492 120.400 0.017 0.000 2.662 100 D HA 0.366 5.006 4.640 0.000 0.000 0.233 100 D C 1.317 177.627 176.300 0.016 0.000 1.129 100 D CA 1.691 55.700 54.000 0.015 0.000 0.851 100 D CB 0.444 41.253 40.800 0.016 0.000 1.152 100 D HN 0.537 nan 8.370 nan 0.000 0.507 104 A N 1.432 124.265 122.820 0.021 0.000 2.375 104 A HA 0.707 5.028 4.320 0.000 0.000 0.295 104 A C -1.295 176.295 177.584 0.010 0.000 1.066 104 A CA -0.345 51.699 52.037 0.012 0.000 0.722 104 A CB 0.810 19.814 19.000 0.005 0.000 1.206 104 A HN 0.111 nan 8.150 nan 0.000 0.435 105 I N 2.435 123.009 120.570 0.007 0.000 2.474 105 I HA 0.522 4.693 4.170 0.000 0.000 0.294 105 I C -0.329 175.785 176.117 -0.005 0.000 1.005 105 I CA -0.336 60.968 61.300 0.006 0.000 1.113 105 I CB 1.852 39.862 38.000 0.017 0.000 1.289 105 I HN 0.540 nan 8.210 nan 0.000 0.436 106 I N 4.596 125.158 120.570 -0.014 0.000 2.436 106 I HA 0.444 4.614 4.170 0.000 0.000 0.289 106 I C -0.600 175.510 176.117 -0.011 0.000 1.010 106 I CA -0.333 60.955 61.300 -0.021 0.000 1.098 106 I CB 1.964 39.938 38.000 -0.044 0.000 1.266 106 I HN 0.494 nan 8.210 nan 0.000 0.434 107 T N 3.376 117.928 114.554 -0.003 0.000 2.885 107 T HA 0.472 4.822 4.350 0.000 0.000 0.285 107 T C -0.254 174.450 174.700 0.006 0.000 1.019 107 T CA -0.482 61.622 62.100 0.007 0.000 1.010 107 T CB 2.185 71.060 68.868 0.013 0.000 1.022 107 T HN 0.447 nan 8.240 nan 0.000 0.466 108 T N 1.022 115.585 114.554 0.015 0.000 2.861 108 T HA 0.550 4.900 4.350 0.000 0.000 0.287 108 T C 0.862 175.576 174.700 0.023 0.000 1.003 108 T CA -0.438 61.672 62.100 0.016 0.000 0.977 108 T CB 1.935 70.816 68.868 0.021 0.000 0.996 108 T HN 0.771 nan 8.240 nan 0.000 0.448 109 T N 1.601 116.166 114.554 0.018 0.000 3.391 109 T HA 0.454 4.804 4.350 0.000 0.000 0.233 109 T C 1.960 176.672 174.700 0.020 0.000 0.960 109 T CA 1.832 63.944 62.100 0.021 0.000 1.342 109 T CB -0.770 68.110 68.868 0.021 0.000 1.124 109 T HN 0.922 nan 8.240 nan 0.000 0.396 110 A N 1.723 124.554 122.820 0.017 0.000 1.290 110 A HA -0.324 3.996 4.320 0.000 0.000 0.257 110 A C 2.509 180.091 177.584 -0.003 0.000 1.522 110 A CA 3.636 55.677 52.037 0.007 0.000 1.094 110 A CB -2.314 16.681 19.000 -0.008 0.000 1.470 110 A HN 1.703 nan 8.150 nan 0.000 0.723 111 A N -1.264 121.543 122.820 -0.022 0.000 1.865 111 A HA 0.168 4.488 4.320 0.000 0.000 0.217 111 A C 2.748 180.300 177.584 -0.052 0.000 1.191 111 A CA 3.355 55.343 52.037 -0.081 0.000 0.623 111 A CB -1.328 17.628 19.000 -0.074 0.000 0.826 111 A HN 2.247 nan 8.150 nan 0.000 0.444 112 A N -0.240 122.610 122.820 0.049 0.000 1.933 112 A HA -0.164 4.156 4.320 0.000 0.000 0.218 112 A C 1.705 179.480 177.584 0.319 0.000 1.175 112 A CA 1.826 54.008 52.037 0.242 0.000 0.628 112 A CB -0.581 18.486 19.000 0.111 0.000 0.814 112 A HN 0.489 nan 8.150 nan 0.000 0.444 113 D N -0.413 120.086 120.400 0.166 0.000 2.219 113 D HA -0.089 4.551 4.640 0.000 0.000 0.205 113 D C 1.834 178.200 176.300 0.110 0.000 0.970 113 D CA 1.833 55.922 54.000 0.147 0.000 0.851 113 D CB -0.371 40.478 40.800 0.082 0.000 0.943 113 D HN 0.642 nan 8.370 nan 0.000 0.488 114 T N -2.479 112.118 114.554 0.072 0.000 3.069 114 T HA 0.062 4.412 4.350 0.000 0.000 0.252 114 T C 0.456 175.173 174.700 0.028 0.000 1.053 114 T CA -0.589 61.529 62.100 0.028 0.000 0.964 114 T CB -0.313 68.550 68.868 -0.010 0.000 1.005 114 T HN -0.181 nan 8.240 nan 0.000 0.532 115 F N 4.034 123.889 119.950 -0.159 0.000 2.468 115 F HA 0.549 5.076 4.527 0.000 0.000 0.356 115 F C 0.210 175.887 175.800 -0.205 0.000 1.167 115 F CA -1.783 56.064 58.000 -0.255 0.000 1.135 115 F CB -0.426 38.477 39.000 -0.162 0.000 1.197 115 F HN 0.054 nan 8.300 nan 0.000 0.569 116 S N 6.194 121.866 115.700 -0.047 0.000 2.632 116 S HA 0.285 4.755 4.470 0.000 0.000 0.267 116 S C 1.718 176.123 174.600 -0.325 0.000 1.276 116 S CA -0.770 57.335 58.200 -0.158 0.000 0.998 116 S CB 1.270 64.432 63.200 -0.063 0.000 0.953 116 S HN 0.668 nan 8.310 nan 0.000 0.547 117 L N 0.982 122.029 121.223 -0.293 0.000 2.046 117 L HA -0.162 4.178 4.340 0.000 0.000 0.208 117 L C 1.837 178.531 176.870 -0.294 0.000 1.077 117 L CA 1.184 55.822 54.840 -0.336 0.000 0.747 117 L CB -0.558 41.344 42.059 -0.261 0.000 0.896 117 L HN 0.547 nan 8.230 nan 0.000 0.432 118 D N 0.038 120.319 120.400 -0.198 0.000 2.190 118 D HA -0.128 4.512 4.640 0.000 0.000 0.200 118 D C 0.945 177.162 176.300 -0.139 0.000 0.992 118 D CA 1.071 54.980 54.000 -0.150 0.000 0.854 118 D CB -0.088 40.664 40.800 -0.080 0.000 0.936 118 D HN 0.486 nan 8.370 nan 0.000 0.462 122 P HA -0.130 nan 4.420 nan 0.000 0.217 122 P C 0.469 177.622 177.300 -0.245 0.000 1.148 122 P CA 1.540 64.456 63.100 -0.307 0.000 0.834 122 P CB -0.151 31.327 31.700 -0.371 0.000 0.783 126 D N 0.837 121.289 120.400 0.088 0.000 2.501 126 D HA 0.555 5.195 4.640 0.000 0.000 0.226 126 D C 0.547 176.929 176.300 0.137 0.000 1.198 126 D CA 0.775 54.841 54.000 0.111 0.000 0.830 126 D CB 0.450 41.335 40.800 0.141 0.000 1.014 126 D HN 0.573 nan 8.370 nan 0.000 0.496 127 A N -0.251 122.594 122.820 0.041 0.000 2.351 127 A HA 0.562 4.882 4.320 0.000 0.000 0.257 127 A C -0.049 177.552 177.584 0.028 0.000 1.087 127 A CA -0.250 51.801 52.037 0.022 0.000 0.798 127 A CB 0.913 19.774 19.000 -0.232 0.000 1.033 127 A HN 0.081 nan 8.150 nan 0.000 0.488 128 V N 0.588 120.537 119.914 0.059 0.000 2.864 128 V HA 0.626 4.746 4.120 0.000 0.000 0.314 128 V C 0.761 176.864 176.094 0.016 0.000 1.073 128 V CA -0.328 61.990 62.300 0.030 0.000 0.956 128 V CB 1.804 33.655 31.823 0.047 0.000 1.023 128 V HN 1.329 nan 8.190 nan 0.000 0.435 129 A N 2.049 124.867 122.820 -0.004 0.000 2.531 129 A HA 0.510 4.830 4.320 0.000 0.000 0.236 129 A C 1.468 179.060 177.584 0.013 0.000 1.062 129 A CA 0.945 52.977 52.037 -0.009 0.000 0.760 129 A CB -0.461 18.529 19.000 -0.016 0.000 0.995 129 A HN 2.268 nan 8.150 nan 0.000 0.501 130 G N 1.632 110.442 108.800 0.016 0.000 2.279 130 G HA2 -0.195 3.765 3.960 0.000 0.000 0.223 130 G HA3 -0.195 3.765 3.960 0.000 0.000 0.223 130 G C 0.111 175.041 174.900 0.051 0.000 1.015 130 G CA 0.345 45.462 45.100 0.028 0.000 0.621 130 G HN 0.836 nan 8.290 nan 0.000 0.506 131 D N 0.564 121.008 120.400 0.072 0.000 2.362 131 D HA 0.505 5.145 4.640 0.000 0.000 0.238 131 D C 0.924 177.301 176.300 0.129 0.000 1.212 131 D CA 0.370 54.447 54.000 0.128 0.000 0.902 131 D CB 0.673 41.598 40.800 0.208 0.000 1.180 131 D HN 0.399 nan 8.370 nan 0.000 0.445 132 I N 0.922 121.596 120.570 0.173 0.000 2.530 132 I HA 0.254 4.424 4.170 0.000 0.000 0.297 132 I C -0.686 175.568 176.117 0.229 0.000 1.011 132 I CA -1.079 60.319 61.300 0.163 0.000 1.107 132 I CB 1.874 39.950 38.000 0.127 0.000 1.285 132 I HN 0.043 nan 8.210 nan 0.000 0.436 133 L N 7.318 128.668 121.223 0.212 0.000 2.319 133 L HA 0.554 4.894 4.340 0.000 0.000 0.281 133 L C -1.320 175.714 176.870 0.273 0.000 1.005 133 L CA -0.459 54.521 54.840 0.233 0.000 0.828 133 L CB 1.409 43.585 42.059 0.195 0.000 1.227 133 L HN 0.481 nan 8.230 nan 0.000 0.415 134 L N 4.909 126.272 121.223 0.234 0.000 2.296 134 L HA 0.626 4.966 4.340 0.000 0.000 0.286 134 L C -0.804 176.198 176.870 0.221 0.000 1.023 134 L CA 0.263 55.252 54.840 0.247 0.000 0.812 134 L CB 1.418 43.584 42.059 0.179 0.000 1.223 134 L HN 0.766 nan 8.230 nan 0.000 0.421 135 Q N 2.670 122.653 119.800 0.305 0.000 2.451 135 Q HA 0.546 4.886 4.340 0.000 0.000 0.281 135 Q C -1.190 175.000 176.000 0.317 0.000 1.099 135 Q CA -0.877 55.054 55.803 0.213 0.000 0.806 135 Q CB 2.692 31.358 28.738 -0.119 0.000 1.419 135 Q HN 0.670 nan 8.270 nan 0.000 0.427 136 Q N -0.781 119.132 119.800 0.187 0.000 3.184 136 Q HA 0.539 4.879 4.340 0.000 0.000 0.236 136 Q C 0.209 176.280 176.000 0.119 0.000 1.038 136 Q CA -0.385 55.483 55.803 0.108 0.000 0.857 136 Q CB 0.513 29.273 28.738 0.036 0.000 1.957 136 Q HN 0.786 nan 8.270 nan 0.000 0.453 137 G N -0.332 108.522 108.800 0.090 0.000 3.959 137 G HA2 0.136 4.096 3.960 0.000 0.000 0.298 137 G HA3 0.136 4.096 3.960 0.000 0.000 0.298 137 G C -0.366 174.663 174.900 0.216 0.000 1.211 137 G CA -0.215 45.062 45.100 0.296 0.000 1.001 137 G HN 0.427 nan 8.290 nan 0.000 0.561 138 N N -0.355 118.315 118.700 -0.051 0.000 2.353 138 N HA 0.209 4.949 4.740 0.000 0.000 0.185 138 N C -0.353 174.960 175.510 -0.327 0.000 1.098 138 N CA 0.187 53.088 53.050 -0.248 0.000 0.872 138 N CB 0.357 38.577 38.487 -0.445 0.000 0.970 138 N HN 0.285 nan 8.380 nan 0.000 0.467 139 F N -0.001 120.051 119.950 0.169 0.000 2.557 139 F HA 0.438 4.966 4.527 0.000 0.000 0.336 139 F C 1.051 176.963 175.800 0.188 0.000 1.058 139 F CA -1.890 56.185 58.000 0.125 0.000 0.988 139 F CB 0.507 39.534 39.000 0.045 0.000 1.275 139 F HN -0.215 nan 8.300 nan 0.000 0.488 140 S N 0.697 116.606 115.700 0.348 0.000 2.589 140 S HA 0.108 4.578 4.470 0.000 0.000 0.265 140 S C 0.974 175.745 174.600 0.285 0.000 1.342 140 S CA -0.592 57.747 58.200 0.232 0.000 1.005 140 S CB 0.503 63.786 63.200 0.138 0.000 0.909 140 S HN 0.688 nan 8.310 nan 0.000 0.555 141 L N 0.803 122.178 121.223 0.254 0.000 2.042 141 L HA -0.097 4.244 4.340 0.000 0.000 0.210 141 L C 1.898 178.869 176.870 0.167 0.000 1.076 141 L CA 2.047 57.072 54.840 0.308 0.000 0.749 141 L CB -1.001 41.174 42.059 0.194 0.000 0.893 141 L HN 0.761 nan 8.230 nan 0.000 0.432 142 D N -0.252 120.209 120.400 0.102 0.000 2.123 142 D HA -0.208 4.432 4.640 0.000 0.000 0.196 142 D C 2.119 178.420 176.300 0.001 0.000 0.992 142 D CA 1.554 55.581 54.000 0.044 0.000 0.833 142 D CB -0.031 40.784 40.800 0.026 0.000 0.954 142 D HN 0.440 nan 8.370 nan 0.000 0.455 143 K N 0.096 120.492 120.400 -0.005 0.000 2.062 143 K HA -0.028 4.292 4.320 0.000 0.000 0.205 143 K C 2.268 178.781 176.600 -0.145 0.000 1.051 143 K CA 1.004 57.226 56.287 -0.109 0.000 0.941 143 K CB -0.112 32.292 32.500 -0.160 0.000 0.719 143 K HN 0.001 nan 8.250 nan 0.000 0.440 144 T N 1.011 115.538 114.554 -0.047 0.000 2.684 144 T HA -0.187 4.163 4.350 0.000 0.000 0.267 144 T C 1.859 176.420 174.700 -0.232 0.000 1.036 144 T CA 1.424 63.421 62.100 -0.173 0.000 1.148 144 T CB -0.150 68.654 68.868 -0.105 0.000 0.863 144 T HN 0.271 nan 8.240 nan 0.000 0.436 145 R N 0.914 121.376 120.500 -0.063 0.000 2.081 145 R HA -0.004 4.336 4.340 0.000 0.000 0.235 145 R C 2.598 178.894 176.300 -0.007 0.000 1.131 145 R CA 1.391 57.493 56.100 0.004 0.000 0.960 145 R CB -0.464 29.855 30.300 0.032 0.000 0.856 145 R HN 0.360 nan 8.270 nan 0.000 0.436 146 A N 1.020 123.810 122.820 -0.049 0.000 1.972 146 A HA -0.106 4.214 4.320 0.000 0.000 0.219 146 A C 2.177 179.720 177.584 -0.068 0.000 1.169 146 A CA 1.109 53.114 52.037 -0.053 0.000 0.635 146 A CB -0.442 18.506 19.000 -0.087 0.000 0.810 146 A HN 0.357 nan 8.150 nan 0.000 0.446 147 L N -2.153 118.970 121.223 -0.168 0.000 2.056 147 L HA -0.110 4.230 4.340 0.000 0.000 0.207 147 L C 2.454 179.258 176.870 -0.109 0.000 1.078 147 L CA 1.211 55.925 54.840 -0.210 0.000 0.749 147 L CB -0.486 41.342 42.059 -0.384 0.000 0.901 147 L HN 0.447 nan 8.230 nan 0.000 0.433 148 F N -0.101 119.789 119.950 -0.100 0.000 2.234 148 F HA -0.201 4.326 4.527 0.000 0.000 0.299 148 F C 2.697 178.453 175.800 -0.072 0.000 1.087 148 F CA 0.655 58.588 58.000 -0.112 0.000 1.340 148 F CB -0.016 38.859 39.000 -0.207 0.000 1.031 148 F HN 0.112 nan 8.300 nan 0.000 0.500 149 Q N -0.847 119.032 119.800 0.132 0.000 2.079 149 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 149 Q C 1.917 177.956 176.000 0.065 0.000 0.974 149 Q CA 1.668 57.514 55.803 0.071 0.000 0.840 149 Q CB -0.393 28.375 28.738 0.051 0.000 0.898 149 Q HN 0.478 nan 8.270 nan 0.000 0.430 150 Y N 0.981 121.258 120.300 -0.039 0.000 2.145 150 Y HA -0.232 4.319 4.550 0.000 0.000 0.286 150 Y C 2.202 178.071 175.900 -0.051 0.000 1.145 150 Y CA 1.230 59.293 58.100 -0.062 0.000 1.148 150 Y CB -0.523 37.877 38.460 -0.101 0.000 0.981 150 Y HN 0.091 nan 8.280 nan 0.000 0.507 151 A N 0.337 123.150 122.820 -0.012 0.000 1.892 151 A HA -0.276 4.044 4.320 0.000 0.000 0.218 151 A C 2.245 179.765 177.584 -0.108 0.000 1.188 151 A CA 2.146 54.145 52.037 -0.063 0.000 0.631 151 A CB -0.729 18.328 19.000 0.094 0.000 0.822 151 A HN 0.400 nan 8.150 nan 0.000 0.447 152 R N 0.644 121.112 120.500 -0.052 0.000 2.091 152 R HA -0.119 4.221 4.340 0.000 0.000 0.238 152 R C 2.582 178.817 176.300 -0.109 0.000 1.136 152 R CA 1.957 58.020 56.100 -0.061 0.000 0.959 152 R CB -0.881 29.400 30.300 -0.033 0.000 0.856 152 R HN 0.696 nan 8.270 nan 0.000 0.437 153 S N -0.396 115.206 115.700 -0.163 0.000 2.481 153 S HA -0.020 4.450 4.470 0.000 0.000 0.231 153 S C 1.366 175.813 174.600 -0.254 0.000 0.996 153 S CA 0.485 58.571 58.200 -0.191 0.000 0.942 153 S CB -0.005 63.075 63.200 -0.201 0.000 0.768 153 S HN 0.132 nan 8.310 nan 0.000 0.520 154 R N 1.561 121.866 120.500 -0.325 0.000 2.359 154 R HA 0.357 4.697 4.340 0.000 0.000 0.231 154 R C 1.397 177.604 176.300 -0.154 0.000 0.913 154 R CA 0.500 56.427 56.100 -0.289 0.000 1.075 154 R CB -0.759 29.305 30.300 -0.394 0.000 1.087 154 R HN 0.576 nan 8.270 nan 0.000 0.515 158 T N -0.031 114.545 114.554 0.037 0.000 2.824 158 T HA 0.813 5.163 4.350 0.000 0.000 0.280 158 T C -0.415 174.318 174.700 0.055 0.000 0.995 158 T CA -0.752 61.382 62.100 0.056 0.000 1.009 158 T CB 1.244 70.025 68.868 -0.144 0.000 0.955 158 T HN 0.400 nan 8.240 nan 0.000 0.452 159 V N 3.899 123.931 119.914 0.196 0.000 2.531 159 V HA 0.658 4.779 4.120 0.000 0.000 0.301 159 V C -1.164 175.177 176.094 0.412 0.000 1.034 159 V CA -0.910 61.525 62.300 0.224 0.000 0.865 159 V CB 1.434 33.375 31.823 0.196 0.000 0.995 159 V HN 0.916 nan 8.190 nan 0.000 0.424 160 F N 4.413 124.456 119.950 0.155 0.000 2.529 160 F HA 0.674 5.201 4.527 0.000 0.000 0.320 160 F C -0.376 175.547 175.800 0.204 0.000 1.118 160 F CA -1.387 56.745 58.000 0.219 0.000 0.915 160 F CB 1.962 41.011 39.000 0.081 0.000 1.161 160 F HN 0.547 nan 8.300 nan 0.000 0.445 161 N N 6.949 125.607 118.700 -0.069 0.000 2.664 161 N HA 0.453 5.193 4.740 0.000 0.000 0.257 161 N C -2.955 172.283 175.510 -0.454 0.000 1.108 161 N CA -2.274 50.664 53.050 -0.186 0.000 0.822 161 N CB 1.511 40.004 38.487 0.010 0.000 1.199 161 N HN 0.095 nan 8.380 nan 0.000 0.529 162 P HA 0.088 nan 4.420 nan 0.000 0.238 162 P C -1.103 176.172 177.300 -0.041 0.000 1.729 162 P CA 0.226 63.000 63.100 -0.543 0.000 1.055 162 P CB -0.019 31.427 31.700 -0.424 0.000 1.980 163 S N 1.869 117.566 115.700 -0.005 0.000 2.677 163 S HA 0.545 5.015 4.470 0.000 0.000 0.283 163 S C -2.958 171.678 174.600 0.061 0.000 1.159 163 S CA -2.080 56.149 58.200 0.048 0.000 1.001 163 S CB 0.855 64.069 63.200 0.022 0.000 1.032 163 S HN -0.121 nan 8.310 nan 0.000 0.487 164 P HA 0.042 nan 4.420 nan 0.000 0.265 164 P C -0.284 177.092 177.300 0.127 0.000 1.193 164 P CA -0.213 62.931 63.100 0.074 0.000 0.765 164 P CB 0.498 32.226 31.700 0.048 0.000 0.823 165 V N 3.846 123.807 119.914 0.078 0.000 2.811 165 V HA 0.187 4.307 4.120 0.000 0.000 0.302 165 V C 0.072 176.109 176.094 -0.094 0.000 1.063 165 V CA 0.133 62.477 62.300 0.073 0.000 1.088 165 V CB 0.520 32.372 31.823 0.047 0.000 0.982 165 V HN 0.587 nan 8.190 nan 0.000 0.485 166 N N 6.744 125.239 118.700 -0.342 0.000 2.461 166 N HA 0.461 5.201 4.740 0.000 0.000 0.284 166 N C -1.820 173.417 175.510 -0.454 0.000 1.049 166 N CA -1.846 50.816 53.050 -0.646 0.000 0.889 166 N CB 2.476 40.035 38.487 -1.547 0.000 1.365 166 N HN 0.394 nan 8.380 nan 0.000 0.499 167 P HA -0.151 nan 4.420 nan 0.000 0.217 167 P C 0.374 177.561 177.300 -0.187 0.000 1.148 167 P CA 1.198 64.211 63.100 -0.144 0.000 0.834 167 P CB 0.514 32.154 31.700 -0.100 0.000 0.783 168 D N -1.397 118.841 120.400 -0.271 0.000 2.371 168 D HA -0.039 4.601 4.640 0.000 0.000 0.221 168 D C 1.277 177.492 176.300 -0.142 0.000 0.986 168 D CA 0.467 54.311 54.000 -0.260 0.000 0.899 168 D CB -0.312 40.393 40.800 -0.158 0.000 0.902 168 D HN 0.140 nan 8.370 nan 0.000 0.530 169 F N 0.742 120.633 119.950 -0.097 0.000 2.771 169 F HA -0.055 4.472 4.527 0.000 0.000 0.299 169 F C 2.358 177.981 175.800 -0.296 0.000 1.177 169 F CA -0.278 57.666 58.000 -0.093 0.000 1.450 169 F CB -1.410 37.644 39.000 0.090 0.000 1.114 169 F HN 0.138 nan 8.300 nan 0.000 0.587 170 C N -1.751 117.503 119.300 -0.076 0.000 2.491 170 C HA -0.050 4.410 4.460 0.000 0.000 0.277 170 C C 2.072 177.101 174.990 0.065 0.000 1.455 170 C CA 0.468 59.490 59.018 0.007 0.000 1.758 170 C CB -2.148 25.637 27.740 0.075 0.000 1.745 170 C HN 0.502 nan 8.230 nan 0.000 0.558 171 H N -0.645 118.446 119.070 0.034 0.000 2.654 171 H HA 0.237 4.793 4.556 0.000 0.000 0.264 171 H C 1.381 176.697 175.328 -0.020 0.000 0.954 171 H CA 0.100 56.194 56.048 0.075 0.000 1.199 171 H CB 0.284 30.090 29.762 0.073 0.000 1.446 171 H HN 0.300 nan 8.280 nan 0.000 0.516 172 L N -0.558 120.600 121.223 -0.109 0.000 2.554 172 L HA -0.022 4.318 4.340 0.000 0.000 0.226 172 L C 1.175 177.880 176.870 -0.275 0.000 1.137 172 L CA 0.777 55.477 54.840 -0.232 0.000 0.863 172 L CB -0.801 41.024 42.059 -0.390 0.000 0.985 172 L HN 0.401 nan 8.230 nan 0.000 0.451 173 W N 0.693 121.975 121.300 -0.030 0.000 2.325 173 W HA -0.212 4.449 4.660 0.000 0.000 0.299 173 W C -0.210 176.131 176.519 -0.297 0.000 1.215 173 W CA 0.375 57.587 57.345 -0.221 0.000 1.244 173 W CB -1.643 27.546 29.460 -0.452 0.000 1.140 173 W HN 0.168 nan 8.180 nan 0.000 0.523 174 P HA -0.165 nan 4.420 nan 0.000 0.221 174 P C 1.110 178.369 177.300 -0.069 0.000 1.145 174 P CA 1.470 64.546 63.100 -0.040 0.000 0.795 174 P CB -0.187 31.528 31.700 0.026 0.000 0.775 175 L N -2.101 119.047 121.223 -0.124 0.000 2.592 175 L HA 0.097 4.437 4.340 0.000 0.000 0.227 175 L C 0.576 177.254 176.870 -0.320 0.000 1.127 175 L CA -0.065 54.657 54.840 -0.198 0.000 0.884 175 L CB -0.078 41.847 42.059 -0.224 0.000 1.065 175 L HN -0.090 nan 8.230 nan 0.000 0.457 176 I N -0.581 119.843 120.570 -0.244 0.000 2.460 176 I HA 0.173 4.344 4.170 0.000 0.000 0.298 176 I C 0.521 176.591 176.117 -0.078 0.000 0.989 176 I CA -0.103 61.069 61.300 -0.213 0.000 1.173 176 I CB 1.427 39.434 38.000 0.011 0.000 1.338 176 I HN -0.013 nan 8.210 nan 0.000 0.456 177 D N 4.089 124.452 120.400 -0.062 0.000 2.431 177 D HA 0.271 4.911 4.640 0.000 0.000 0.235 177 D C 0.460 176.765 176.300 0.008 0.000 0.980 177 D CA 1.161 55.148 54.000 -0.023 0.000 0.912 177 D CB 1.227 42.018 40.800 -0.014 0.000 1.056 177 D HN 0.342 nan 8.370 nan 0.000 0.494 178 I N 1.323 121.917 120.570 0.040 0.000 2.410 178 I HA 0.408 4.578 4.170 0.000 0.000 0.286 178 I C -0.607 175.586 176.117 0.127 0.000 1.009 178 I CA -0.755 60.586 61.300 0.068 0.000 1.111 178 I CB 2.058 40.103 38.000 0.076 0.000 1.262 178 I HN -0.185 nan 8.210 nan 0.000 0.443 179 A N 6.534 129.414 122.820 0.100 0.000 2.317 179 A HA 0.841 5.161 4.320 0.000 0.000 0.327 179 A C -0.734 176.906 177.584 0.093 0.000 1.178 179 A CA -0.480 51.646 52.037 0.149 0.000 0.817 179 A CB 1.330 20.298 19.000 -0.052 0.000 1.189 179 A HN 0.450 nan 8.150 nan 0.000 0.489 180 V N 3.505 123.490 119.914 0.118 0.000 2.482 180 V HA 0.584 4.704 4.120 0.000 0.000 0.295 180 V C -0.345 175.787 176.094 0.063 0.000 1.026 180 V CA -0.382 61.975 62.300 0.095 0.000 0.856 180 V CB 1.164 33.062 31.823 0.124 0.000 1.001 180 V HN 1.185 nan 8.190 nan 0.000 0.424 181 V N 1.926 121.869 119.914 0.048 0.000 3.114 181 V HA 0.802 4.922 4.120 0.000 0.000 0.308 181 V C -0.632 175.478 176.094 0.026 0.000 1.168 181 V CA -0.989 61.334 62.300 0.039 0.000 1.015 181 V CB 2.309 34.168 31.823 0.060 0.000 1.050 181 V HN 0.825 nan 8.190 nan 0.000 0.433 182 N N 1.148 119.862 118.700 0.023 0.000 2.447 182 N HA 0.286 5.026 4.740 0.000 0.000 0.271 182 N C 0.976 176.502 175.510 0.027 0.000 1.226 182 N CA -0.107 52.952 53.050 0.014 0.000 0.980 182 N CB 0.294 38.787 38.487 0.009 0.000 1.206 182 N HN 0.850 nan 8.380 nan 0.000 0.558 183 E N -0.615 119.603 120.200 0.030 0.000 2.097 183 E HA -0.280 4.070 4.350 0.000 0.000 0.196 183 E C 1.305 177.920 176.600 0.025 0.000 1.000 183 E CA 1.738 58.155 56.400 0.028 0.000 0.804 183 E CB -0.722 28.998 29.700 0.033 0.000 0.740 183 E HN 0.568 nan 8.360 nan 0.000 0.454 184 S N 1.098 116.814 115.700 0.027 0.000 2.348 184 S HA -0.194 4.276 4.470 0.000 0.000 0.221 184 S C 1.937 176.563 174.600 0.043 0.000 1.033 184 S CA 1.567 59.784 58.200 0.029 0.000 1.010 184 S CB -0.187 63.029 63.200 0.027 0.000 0.891 184 S HN 0.373 nan 8.310 nan 0.000 0.442 185 E N 0.688 120.919 120.200 0.053 0.000 2.118 185 E HA -0.101 4.249 4.350 0.000 0.000 0.195 185 E C 2.279 178.941 176.600 0.104 0.000 0.992 185 E CA 1.127 57.578 56.400 0.085 0.000 0.804 185 E CB -0.327 29.423 29.700 0.083 0.000 0.741 185 E HN 0.618 nan 8.360 nan 0.000 0.458 186 A N 0.817 123.674 122.820 0.062 0.000 1.972 186 A HA -0.245 4.075 4.320 0.000 0.000 0.219 186 A C 2.030 179.635 177.584 0.035 0.000 1.169 186 A CA 1.593 53.650 52.037 0.033 0.000 0.635 186 A CB -0.281 18.716 19.000 -0.004 0.000 0.810 186 A HN 0.256 nan 8.150 nan 0.000 0.446 187 E N -0.984 119.238 120.200 0.037 0.000 2.140 187 E HA -0.043 4.307 4.350 0.000 0.000 0.191 187 E C 1.828 178.462 176.600 0.057 0.000 0.973 187 E CA 0.566 56.985 56.400 0.031 0.000 0.829 187 E CB -0.083 29.627 29.700 0.016 0.000 0.781 187 E HN 0.412 nan 8.360 nan 0.000 0.466 188 L N 0.582 121.848 121.223 0.071 0.000 2.141 188 L HA -0.077 4.264 4.340 0.000 0.000 0.209 188 L C 1.597 178.543 176.870 0.127 0.000 1.094 188 L CA 1.266 56.153 54.840 0.078 0.000 0.763 188 L CB 0.058 42.155 42.059 0.063 0.000 0.908 188 L HN 0.189 nan 8.230 nan 0.000 0.437 189 L N -1.026 120.321 121.223 0.206 0.000 2.590 189 L HA 0.231 4.571 4.340 0.000 0.000 0.227 189 L C 0.391 177.535 176.870 0.456 0.000 1.099 189 L CA 0.093 55.155 54.840 0.369 0.000 0.872 189 L CB -0.593 41.795 42.059 0.547 0.000 1.088 189 L HN 0.215 nan 8.230 nan 0.000 0.479 190 Q N -0.190 119.751 119.800 0.235 0.000 2.439 190 Q HA -0.181 4.160 4.340 0.000 0.000 0.361 190 Q C -2.029 174.006 176.000 0.058 0.000 1.408 190 Q CA 0.233 56.113 55.803 0.128 0.000 1.052 190 Q CB -1.716 27.094 28.738 0.120 0.000 1.233 190 Q HN 0.250 nan 8.270 nan 0.000 0.347 191 P HA -0.014 nan 4.420 nan 0.000 0.266 191 P C -0.076 176.970 177.300 -0.422 0.000 1.195 191 P CA 0.365 62.811 63.100 -1.090 0.000 0.768 191 P CB 0.262 31.270 31.700 -1.153 0.000 0.838 192 Y N -0.384 119.589 120.300 -0.546 0.000 2.898 192 Y HA 0.433 4.984 4.550 0.000 0.000 0.123 192 Y C 2.032 177.850 175.900 -0.137 0.000 0.900 192 Y CA 0.268 58.234 58.100 -0.223 0.000 1.879 192 Y CB -0.858 37.552 38.460 -0.084 0.000 1.237 192 Y HN 0.244 nan 8.280 nan 0.000 0.256 193 G N 1.798 110.449 108.800 -0.248 0.000 2.842 193 G HA2 0.144 4.104 3.960 0.000 0.000 0.203 193 G HA3 0.144 4.104 3.960 0.000 0.000 0.203 193 G C -0.119 174.694 174.900 -0.145 0.000 1.172 193 G CA 0.482 45.508 45.100 -0.125 0.000 0.843 193 G HN 0.176 nan 8.290 nan 0.000 0.516 194 V N -0.158 119.647 119.914 -0.183 0.000 2.649 194 V HA 0.127 4.247 4.120 0.000 0.000 0.292 194 V C 1.321 177.372 176.094 -0.071 0.000 1.055 194 V CA -0.416 61.810 62.300 -0.123 0.000 1.023 194 V CB 1.647 33.374 31.823 -0.159 0.000 0.992 194 V HN 0.337 nan 8.190 nan 0.000 0.480 195 K N 1.552 121.928 120.400 -0.041 0.000 2.097 195 K HA -0.022 4.298 4.320 0.000 0.000 0.206 195 K C 0.410 177.002 176.600 -0.013 0.000 1.049 195 K CA 1.126 57.400 56.287 -0.021 0.000 0.933 195 K CB -0.009 32.484 32.500 -0.011 0.000 0.717 195 K HN 0.702 nan 8.250 nan 0.000 0.442 196 T N 0.939 115.487 114.554 -0.011 0.000 2.937 196 T HA 0.394 4.744 4.350 0.000 0.000 0.297 196 T C -1.646 173.052 174.700 -0.003 0.000 0.991 196 T CA -0.669 61.434 62.100 0.005 0.000 0.990 196 T CB 1.519 70.400 68.868 0.023 0.000 0.991 196 T HN -0.074 nan 8.240 nan 0.000 0.440 197 L N 5.177 126.397 121.223 -0.005 0.000 2.349 197 L HA 0.798 5.138 4.340 0.000 0.000 0.278 197 L C -1.286 175.610 176.870 0.043 0.000 0.996 197 L CA -0.535 54.292 54.840 -0.022 0.000 0.825 197 L CB 1.422 43.432 42.059 -0.082 0.000 1.243 197 L HN 0.430 nan 8.230 nan 0.000 0.412 198 V N 6.805 126.759 119.914 0.066 0.000 2.409 198 V HA 0.469 4.589 4.120 0.000 0.000 0.291 198 V C 0.026 176.180 176.094 0.100 0.000 1.020 198 V CA -0.395 61.979 62.300 0.123 0.000 0.848 198 V CB 1.535 33.463 31.823 0.174 0.000 0.990 198 V HN 0.605 nan 8.190 nan 0.000 0.430 199 I N 4.853 125.504 120.570 0.134 0.000 2.328 199 I HA 0.316 4.487 4.170 0.000 0.000 0.287 199 I C 0.634 176.804 176.117 0.088 0.000 1.012 199 I CA -0.229 61.137 61.300 0.110 0.000 1.195 199 I CB 1.781 39.865 38.000 0.139 0.000 1.350 199 I HN 0.688 nan 8.210 nan 0.000 0.464 200 T N 2.454 116.995 114.554 -0.021 0.000 2.817 200 T HA 0.326 4.676 4.350 0.000 0.000 0.293 200 T C 0.127 174.782 174.700 -0.076 0.000 0.964 200 T CA -0.563 61.432 62.100 -0.175 0.000 1.085 200 T CB 1.511 70.220 68.868 -0.266 0.000 0.921 200 T HN 0.628 nan 8.240 nan 0.000 0.502 201 Q N 2.010 121.763 119.800 -0.079 0.000 2.115 201 Q HA 0.321 4.661 4.340 0.000 0.000 0.249 201 Q C 1.456 177.437 176.000 -0.031 0.000 0.830 201 Q CA -0.393 55.413 55.803 0.004 0.000 1.104 201 Q CB 0.676 29.483 28.738 0.115 0.000 1.207 201 Q HN 1.167 nan 8.270 nan 0.000 0.464 202 G N 2.120 110.854 108.800 -0.109 0.000 2.690 202 G HA2 -0.514 3.446 3.960 0.000 0.000 0.334 202 G HA3 -0.514 3.446 3.960 0.000 0.000 0.334 202 G C 1.058 175.932 174.900 -0.044 0.000 1.250 202 G CA 0.954 46.005 45.100 -0.081 0.000 0.994 202 G HN 0.526 nan 8.290 nan 0.000 0.549 203 A N -0.158 122.660 122.820 -0.003 0.000 1.948 203 A HA 0.199 4.519 4.320 0.000 0.000 0.220 203 A C 3.013 180.616 177.584 0.032 0.000 1.177 203 A CA 3.611 55.657 52.037 0.015 0.000 0.636 203 A CB -1.023 17.991 19.000 0.023 0.000 0.815 203 A HN 2.137 nan 8.150 nan 0.000 0.449 204 A N -1.803 121.048 122.820 0.052 0.000 1.898 204 A HA 0.402 4.722 4.320 0.000 0.000 0.216 204 A C 1.672 179.360 177.584 0.173 0.000 1.181 204 A CA 2.170 54.277 52.037 0.116 0.000 0.620 204 A CB -0.757 18.319 19.000 0.126 0.000 0.819 204 A HN 1.960 nan 8.150 nan 0.000 0.442 205 G N -2.845 105.993 108.800 0.063 0.000 2.288 205 G HA2 0.560 4.520 3.960 0.000 0.000 0.227 205 G HA3 0.560 4.520 3.960 0.000 0.000 0.227 205 G C -0.695 174.111 174.900 -0.157 0.000 1.339 205 G CA -0.097 44.931 45.100 -0.119 0.000 1.057 205 G HN 1.773 nan 8.290 nan 0.000 0.470 206 A N -1.641 120.990 122.820 -0.314 0.000 2.589 206 A HA 0.699 5.019 4.320 0.000 0.000 0.296 206 A C -1.984 175.525 177.584 -0.125 0.000 1.062 206 A CA -0.342 51.596 52.037 -0.166 0.000 0.686 206 A CB 0.961 19.796 19.000 -0.275 0.000 1.282 206 A HN 1.220 nan 8.150 nan 0.000 0.404 207 W N 0.824 122.197 121.300 0.122 0.000 2.551 207 W HA 0.629 5.289 4.660 0.000 0.000 0.330 207 W C -0.377 176.194 176.519 0.086 0.000 1.063 207 W CA -0.363 57.073 57.345 0.152 0.000 1.222 207 W CB 1.945 31.484 29.460 0.133 0.000 1.349 207 W HN 0.592 nan 8.180 nan 0.000 0.536 208 L N 4.370 125.797 121.223 0.339 0.000 2.313 208 L HA 0.766 5.106 4.340 0.000 0.000 0.283 208 L C -1.197 175.801 176.870 0.215 0.000 1.013 208 L CA -0.896 54.071 54.840 0.211 0.000 0.816 208 L CB 1.389 43.526 42.059 0.128 0.000 1.236 208 L HN 0.184 nan 8.230 nan 0.000 0.419 209 V N 5.942 125.937 119.914 0.136 0.000 2.409 209 V HA 0.537 4.657 4.120 0.000 0.000 0.290 209 V C -0.090 176.029 176.094 0.042 0.000 1.017 209 V CA -0.591 61.759 62.300 0.084 0.000 0.841 209 V CB 1.056 32.900 31.823 0.035 0.000 1.003 209 V HN 0.863 nan 8.190 nan 0.000 0.426 210 Q N 2.700 122.524 119.800 0.040 0.000 3.071 210 Q HA 0.350 4.690 4.340 0.000 0.000 0.204 210 Q C 0.010 176.017 176.000 0.012 0.000 1.165 210 Q CA -0.534 55.282 55.803 0.022 0.000 0.372 210 Q CB 0.264 29.018 28.738 0.027 0.000 5.650 210 Q HN 0.775 nan 8.270 nan 0.000 0.309 211 E N 1.123 121.331 120.200 0.012 0.000 2.778 211 E HA 0.287 4.637 4.350 0.000 0.000 0.318 211 E C 0.703 177.309 176.600 0.009 0.000 1.309 211 E CA 0.717 57.122 56.400 0.008 0.000 1.419 211 E CB -1.196 28.510 29.700 0.009 0.000 1.150 211 E HN 0.825 nan 8.360 nan 0.000 0.492 212 G N 0.578 109.381 108.800 0.005 0.000 2.245 212 G HA2 -0.331 3.630 3.960 0.000 0.000 0.264 212 G HA3 -0.331 3.630 3.960 0.000 0.000 0.264 212 G C 0.124 175.032 174.900 0.014 0.000 0.985 212 G CA -0.070 45.031 45.100 0.002 0.000 0.625 212 G HN 0.364 nan 8.290 nan 0.000 0.536 213 Q N 0.795 120.613 119.800 0.029 0.000 2.286 213 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 213 Q C 0.485 176.537 176.000 0.087 0.000 0.941 213 Q CA 0.114 55.948 55.803 0.053 0.000 0.912 213 Q CB 0.871 29.639 28.738 0.050 0.000 1.192 213 Q HN 0.633 nan 8.270 nan 0.000 0.410 214 R N 1.799 122.377 120.500 0.130 0.000 2.445 214 R HA 0.456 4.796 4.340 0.000 0.000 0.308 214 R C -0.250 176.263 176.300 0.354 0.000 0.961 214 R CA -0.429 55.822 56.100 0.253 0.000 0.862 214 R CB 1.552 31.970 30.300 0.197 0.000 1.144 214 R HN 0.458 nan 8.270 nan 0.000 0.447 215 Q N 2.412 122.445 119.800 0.387 0.000 2.323 215 Q HA 0.330 4.671 4.340 0.000 0.000 0.271 215 Q C -1.585 174.480 176.000 0.109 0.000 1.048 215 Q CA -0.755 55.180 55.803 0.220 0.000 0.792 215 Q CB 2.563 31.365 28.738 0.106 0.000 1.280 215 Q HN 0.428 nan 8.270 nan 0.000 0.441 216 F N 2.218 121.948 119.950 -0.366 0.000 2.436 216 F HA 0.493 5.020 4.527 0.000 0.000 0.340 216 F C -1.009 174.555 175.800 -0.394 0.000 1.113 216 F CA -1.220 56.318 58.000 -0.770 0.000 1.022 216 F CB 0.974 39.215 39.000 -1.265 0.000 1.128 216 F HN 0.603 nan 8.300 nan 0.000 0.466 217 C N 9.801 128.436 119.300 -1.109 0.000 2.291 217 C HA 0.615 5.075 4.460 0.000 0.000 0.322 217 C C -2.534 171.790 174.990 -1.109 0.000 1.205 217 C CA -2.226 56.310 59.018 -0.804 0.000 1.495 217 C CB 0.033 27.564 27.740 -0.348 0.000 2.127 217 C HN 0.702 nan 8.230 nan 0.000 0.452 218 P HA 0.247 nan 4.420 nan 0.000 0.269 218 P C -0.393 176.746 177.300 -0.269 0.000 1.215 218 P CA 0.297 63.067 63.100 -0.549 0.000 0.780 218 P CB 0.610 32.187 31.700 -0.204 0.000 0.898 219 A N 2.500 125.235 122.820 -0.141 0.000 2.346 219 A HA 0.290 4.611 4.320 0.000 0.000 0.252 219 A C -0.182 177.387 177.584 -0.026 0.000 1.089 219 A CA -0.279 51.726 52.037 -0.053 0.000 0.797 219 A CB 0.018 19.008 19.000 -0.017 0.000 1.047 219 A HN 0.377 nan 8.150 nan 0.000 0.494 220 V N 2.919 122.834 119.914 0.002 0.000 2.461 220 V HA 0.241 4.361 4.120 0.000 0.000 0.275 220 V C -1.950 174.153 176.094 0.015 0.000 1.047 220 V CA -1.017 61.287 62.300 0.007 0.000 0.955 220 V CB 0.732 32.567 31.823 0.019 0.000 0.988 220 V HN 0.803 nan 8.190 nan 0.000 0.471 221 P HA 0.411 nan 4.420 nan 0.000 0.265 221 P C -0.468 176.844 177.300 0.020 0.000 1.193 221 P CA 0.356 63.466 63.100 0.016 0.000 0.765 221 P CB 0.604 32.312 31.700 0.013 0.000 0.823 222 A N 1.613 124.447 122.820 0.022 0.000 2.599 222 A HA 0.487 4.808 4.320 0.000 0.000 0.290 222 A C -1.146 176.452 177.584 0.023 0.000 1.101 222 A CA -0.543 51.509 52.037 0.025 0.000 0.674 222 A CB 1.308 20.327 19.000 0.032 0.000 1.277 222 A HN 0.378 nan 8.150 nan 0.000 0.419 223 E N 1.224 121.438 120.200 0.023 0.000 2.014 223 E HA 0.483 4.833 4.350 0.000 0.000 0.275 223 E C -0.295 176.319 176.600 0.024 0.000 0.997 223 E CA -0.238 56.175 56.400 0.021 0.000 0.804 223 E CB 1.166 30.877 29.700 0.017 0.000 1.090 223 E HN 0.757 nan 8.360 nan 0.000 0.401 224 A N 5.933 128.768 122.820 0.025 0.000 2.666 224 A HA 0.192 4.512 4.320 0.000 0.000 0.312 224 A C 1.229 178.828 177.584 0.025 0.000 1.471 224 A CA -0.238 51.816 52.037 0.029 0.000 1.134 224 A CB -0.600 18.418 19.000 0.030 0.000 1.129 224 A HN 0.693 nan 8.150 nan 0.000 0.539 225 L N -0.853 120.384 121.223 0.024 0.000 2.298 225 L HA 0.409 4.749 4.340 0.000 0.000 0.209 225 L C 0.317 177.199 176.870 0.020 0.000 1.084 225 L CA 0.347 55.198 54.840 0.019 0.000 0.816 225 L CB 0.127 42.194 42.059 0.013 0.000 0.967 225 L HN 0.399 nan 8.230 nan 0.000 0.460 226 D N -0.211 120.204 120.400 0.024 0.000 2.402 226 D HA 0.164 4.804 4.640 0.000 0.000 0.252 226 D C 0.530 176.855 176.300 0.043 0.000 1.294 226 D CA -0.211 53.804 54.000 0.026 0.000 0.948 226 D CB 1.777 42.584 40.800 0.011 0.000 1.202 226 D HN -0.120 nan 8.370 nan 0.000 0.561 227 T N 1.615 116.197 114.554 0.047 0.000 3.051 227 T HA -0.016 4.334 4.350 0.000 0.000 0.269 227 T C 0.604 175.354 174.700 0.083 0.000 1.127 227 T CA 0.814 62.950 62.100 0.060 0.000 1.107 227 T CB -0.076 68.821 68.868 0.048 0.000 0.898 227 T HN 0.393 nan 8.240 nan 0.000 0.517 228 T N 1.062 115.663 114.554 0.079 0.000 2.933 228 T HA 0.342 4.692 4.350 0.000 0.000 0.306 228 T C 1.429 176.247 174.700 0.197 0.000 1.045 228 T CA 0.786 62.950 62.100 0.107 0.000 1.143 228 T CB 0.378 69.287 68.868 0.068 0.000 1.003 228 T HN 0.451 nan 8.240 nan 0.000 0.540 229 G N 1.943 110.896 108.800 0.255 0.000 2.212 229 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 229 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 229 G C 1.240 176.286 174.900 0.243 0.000 0.978 229 G CA 0.466 45.809 45.100 0.405 0.000 0.632 229 G HN 1.070 nan 8.290 nan 0.000 0.537 230 A N 0.359 123.289 122.820 0.182 0.000 1.859 230 A HA 0.199 4.519 4.320 0.000 0.000 0.217 230 A C 2.908 180.567 177.584 0.125 0.000 1.198 230 A CA 2.733 54.853 52.037 0.138 0.000 0.629 230 A CB -1.258 17.802 19.000 0.101 0.000 0.830 230 A HN 1.691 nan 8.150 nan 0.000 0.446 231 G N -0.331 108.527 108.800 0.097 0.000 2.421 231 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 231 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 231 G C 1.112 176.077 174.900 0.109 0.000 1.171 231 G CA 1.230 46.386 45.100 0.092 0.000 0.775 231 G HN 0.493 nan 8.290 nan 0.000 0.543 232 D N 0.268 120.702 120.400 0.056 0.000 2.178 232 D HA -0.071 4.569 4.640 0.000 0.000 0.201 232 D C 2.629 178.879 176.300 -0.084 0.000 0.980 232 D CA 1.418 55.411 54.000 -0.013 0.000 0.842 232 D CB -0.495 40.270 40.800 -0.057 0.000 0.948 232 D HN 0.258 nan 8.370 nan 0.000 0.472 233 T N 0.427 114.926 114.554 -0.091 0.000 2.770 233 T HA -0.099 4.251 4.350 0.000 0.000 0.263 233 T C 1.713 176.399 174.700 -0.024 0.000 1.039 233 T CA 0.403 62.426 62.100 -0.129 0.000 1.142 233 T CB -0.441 68.388 68.868 -0.065 0.000 0.868 233 T HN 0.092 nan 8.240 nan 0.000 0.435 234 F N 1.935 121.857 119.950 -0.048 0.000 2.069 234 F HA -0.110 4.417 4.527 0.000 0.000 0.298 234 F C 2.055 177.843 175.800 -0.021 0.000 1.113 234 F CA 0.972 58.957 58.000 -0.024 0.000 1.214 234 F CB -0.457 38.537 39.000 -0.010 0.000 0.978 234 F HN 0.023 nan 8.300 nan 0.000 0.474 235 L N 0.976 122.310 121.223 0.185 0.000 1.989 235 L HA -0.101 4.239 4.340 0.000 0.000 0.211 235 L C 2.442 179.302 176.870 -0.017 0.000 1.071 235 L CA 2.309 57.212 54.840 0.103 0.000 0.749 235 L CB -1.897 40.233 42.059 0.118 0.000 0.890 235 L HN 0.207 nan 8.230 nan 0.000 0.431 236 A N -0.352 122.442 122.820 -0.042 0.000 1.859 236 A HA -0.100 4.220 4.320 0.000 0.000 0.217 236 A C 1.507 179.034 177.584 -0.093 0.000 1.198 236 A CA 1.762 53.757 52.037 -0.071 0.000 0.629 236 A CB -1.263 17.669 19.000 -0.114 0.000 0.830 236 A HN 0.289 nan 8.150 nan 0.000 0.446 240 A N -0.353 122.446 122.820 -0.035 0.000 1.902 240 A HA -0.142 4.178 4.320 0.000 0.000 0.217 240 A C 2.276 179.848 177.584 -0.019 0.000 1.181 240 A CA 2.442 54.461 52.037 -0.031 0.000 0.623 240 A CB -0.906 18.065 19.000 -0.048 0.000 0.818 240 A HN 0.538 nan 8.150 nan 0.000 0.443 241 S N -0.308 115.386 115.700 -0.010 0.000 2.353 241 S HA -0.104 4.366 4.470 0.000 0.000 0.222 241 S C 2.223 176.843 174.600 0.033 0.000 1.035 241 S CA 1.814 60.041 58.200 0.046 0.000 1.025 241 S CB -0.551 62.737 63.200 0.147 0.000 0.902 241 S HN 0.877 nan 8.310 nan 0.000 0.440 242 A N 1.038 123.864 122.820 0.009 0.000 1.933 242 A HA 0.005 4.325 4.320 0.000 0.000 0.218 242 A C 2.122 179.711 177.584 0.007 0.000 1.175 242 A CA 1.450 53.490 52.037 0.005 0.000 0.628 242 A CB -0.742 18.257 19.000 -0.001 0.000 0.814 242 A HN 0.518 nan 8.150 nan 0.000 0.444 243 L N -0.448 120.778 121.223 0.005 0.000 2.027 243 L HA -0.008 4.332 4.340 0.000 0.000 0.206 243 L C 2.307 179.179 176.870 0.003 0.000 1.074 243 L CA 1.411 56.254 54.840 0.006 0.000 0.745 243 L CB -0.833 41.229 42.059 0.004 0.000 0.898 243 L HN 0.383 nan 8.230 nan 0.000 0.433 244 L N -1.170 120.053 121.223 -0.001 0.000 2.456 244 L HA -0.143 4.197 4.340 0.000 0.000 0.224 244 L C 1.613 178.485 176.870 0.002 0.000 1.148 244 L CA 0.722 55.560 54.840 -0.004 0.000 0.825 244 L CB -0.217 41.834 42.059 -0.014 0.000 0.937 244 L HN 0.253 nan 8.230 nan 0.000 0.450 245 R N -0.832 119.674 120.500 0.009 0.000 2.535 245 R HA 0.213 4.553 4.340 0.000 0.000 0.323 245 R C 0.782 177.087 176.300 0.008 0.000 0.979 245 R CA 0.316 56.423 56.100 0.011 0.000 1.120 245 R CB 0.897 31.209 30.300 0.020 0.000 1.306 245 R HN 0.160 nan 8.270 nan 0.000 0.540 246 G N 1.719 110.524 108.800 0.007 0.000 2.334 246 G HA2 -0.231 3.730 3.960 0.000 0.000 0.279 246 G HA3 -0.231 3.730 3.960 0.000 0.000 0.279 246 G C 0.465 175.369 174.900 0.006 0.000 0.918 246 G CA 0.818 45.922 45.100 0.007 0.000 1.314 246 G HN 0.415 nan 8.290 nan 0.000 0.463 247 V N -2.344 117.574 119.914 0.006 0.000 3.443 247 V HA 0.766 4.886 4.120 0.000 0.000 0.277 247 V C 0.889 176.986 176.094 0.005 0.000 1.648 247 V CA 0.938 63.240 62.300 0.005 0.000 1.058 247 V CB -0.164 31.660 31.823 0.001 0.000 0.877 247 V HN 2.659 nan 8.190 nan 0.000 0.417 248 A N 0.147 122.972 122.820 0.008 0.000 2.435 248 A HA 0.087 4.407 4.320 0.000 0.000 0.686 248 A C -2.108 175.480 177.584 0.006 0.000 0.138 248 A CA -0.037 52.006 52.037 0.010 0.000 0.024 248 A CB -2.482 16.525 19.000 0.012 0.000 3.974 248 A HN 0.559 nan 8.150 nan 0.000 0.548 249 P HA 0.166 nan 4.420 nan 0.000 0.262 249 P C -0.382 176.919 177.300 0.001 0.000 1.151 249 P CA 1.543 64.646 63.100 0.005 0.000 0.757 249 P CB 0.213 31.929 31.700 0.025 0.000 0.754 250 D N 1.390 121.779 120.400 -0.018 0.000 2.643 250 D HA 0.351 4.991 4.640 0.000 0.000 0.283 250 D C 0.754 177.023 176.300 -0.050 0.000 1.242 250 D CA -0.662 53.324 54.000 -0.023 0.000 0.863 250 D CB 0.448 41.231 40.800 -0.028 0.000 1.382 250 D HN 0.174 nan 8.370 nan 0.000 0.444 251 A N 0.176 122.965 122.820 -0.050 0.000 1.915 251 A HA -0.219 4.101 4.320 0.000 0.000 0.220 251 A C 2.071 179.572 177.584 -0.139 0.000 1.198 251 A CA 2.455 54.445 52.037 -0.078 0.000 0.647 251 A CB -0.954 18.006 19.000 -0.066 0.000 0.825 251 A HN 0.567 nan 8.150 nan 0.000 0.456 252 L N -0.461 120.661 121.223 -0.168 0.000 2.083 252 L HA -0.074 4.266 4.340 0.000 0.000 0.209 252 L C 2.679 179.300 176.870 -0.415 0.000 1.083 252 L CA 2.223 56.881 54.840 -0.304 0.000 0.752 252 L CB -0.762 41.133 42.059 -0.273 0.000 0.899 252 L HN 0.372 nan 8.230 nan 0.000 0.433 253 A N -0.768 121.910 122.820 -0.237 0.000 1.908 253 A HA -0.183 4.137 4.320 0.000 0.000 0.218 253 A C 2.115 179.561 177.584 -0.229 0.000 1.181 253 A CA 2.011 53.941 52.037 -0.179 0.000 0.627 253 A CB -0.828 18.112 19.000 -0.099 0.000 0.818 253 A HN 0.434 nan 8.150 nan 0.000 0.445 254 L N -0.519 120.587 121.223 -0.194 0.000 2.141 254 L HA -0.065 4.275 4.340 0.000 0.000 0.209 254 L C 2.943 179.708 176.870 -0.175 0.000 1.094 254 L CA 1.658 56.389 54.840 -0.181 0.000 0.763 254 L CB -0.841 41.224 42.059 0.009 0.000 0.908 254 L HN 0.388 nan 8.230 nan 0.000 0.437 255 A N -1.178 121.526 122.820 -0.194 0.000 1.877 255 A HA -0.235 4.085 4.320 0.000 0.000 0.216 255 A C 2.209 179.736 177.584 -0.095 0.000 1.186 255 A CA 1.605 53.544 52.037 -0.164 0.000 0.620 255 A CB -0.761 18.105 19.000 -0.223 0.000 0.822 255 A HN 0.454 nan 8.150 nan 0.000 0.443 256 H N -0.179 118.815 119.070 -0.126 0.000 2.387 256 H HA -0.024 4.532 4.556 0.000 0.000 0.299 256 H C 2.469 177.696 175.328 -0.168 0.000 1.099 256 H CA 1.290 57.263 56.048 -0.125 0.000 1.315 256 H CB -0.712 28.977 29.762 -0.122 0.000 1.380 256 H HN 0.516 nan 8.280 nan 0.000 0.513 257 A N 0.256 122.969 122.820 -0.179 0.000 1.929 257 A HA -0.108 4.212 4.320 0.000 0.000 0.216 257 A C 2.642 180.142 177.584 -0.138 0.000 1.176 257 A CA 1.465 53.272 52.037 -0.383 0.000 0.628 257 A CB -0.411 17.893 19.000 -1.161 0.000 0.816 257 A HN 0.354 nan 8.150 nan 0.000 0.444 258 S N -0.328 115.369 115.700 -0.004 0.000 2.382 258 S HA -0.146 4.324 4.470 0.000 0.000 0.228 258 S C 2.041 176.690 174.600 0.081 0.000 1.027 258 S CA 1.516 59.811 58.200 0.157 0.000 0.991 258 S CB -0.252 63.011 63.200 0.104 0.000 0.823 258 S HN 0.611 nan 8.310 nan 0.000 0.469 259 R N 1.092 121.616 120.500 0.040 0.000 2.090 259 R HA 0.107 4.447 4.340 0.000 0.000 0.228 259 R C 2.547 178.867 176.300 0.033 0.000 1.110 259 R CA 1.103 57.224 56.100 0.035 0.000 0.973 259 R CB -0.456 29.865 30.300 0.035 0.000 0.869 259 R HN 0.399 nan 8.270 nan 0.000 0.440 260 A N 0.964 123.795 122.820 0.018 0.000 1.858 260 A HA -0.111 4.209 4.320 0.000 0.000 0.216 260 A C 2.337 179.953 177.584 0.054 0.000 1.190 260 A CA 1.702 53.747 52.037 0.014 0.000 0.617 260 A CB -0.903 18.078 19.000 -0.032 0.000 0.827 260 A HN 0.385 nan 8.150 nan 0.000 0.443 261 A N -0.185 122.685 122.820 0.084 0.000 1.940 261 A HA 0.132 4.452 4.320 0.000 0.000 0.219 261 A C 2.472 180.120 177.584 0.107 0.000 1.176 261 A CA 2.129 54.242 52.037 0.125 0.000 0.631 261 A CB -0.994 18.127 19.000 0.202 0.000 0.814 261 A HN 1.118 nan 8.150 nan 0.000 0.446 262 A N -0.078 122.793 122.820 0.086 0.000 1.940 262 A HA -0.111 4.209 4.320 0.000 0.000 0.219 262 A C 2.105 179.727 177.584 0.064 0.000 1.176 262 A CA 1.584 53.660 52.037 0.066 0.000 0.631 262 A CB -0.570 18.460 19.000 0.050 0.000 0.814 262 A HN 0.525 nan 8.150 nan 0.000 0.446 263 I N -0.988 119.622 120.570 0.066 0.000 2.202 263 I HA -0.199 3.971 4.170 0.000 0.000 0.242 263 I C 2.621 178.791 176.117 0.088 0.000 1.091 263 I CA 1.656 62.995 61.300 0.065 0.000 1.368 263 I CB -0.651 37.386 38.000 0.060 0.000 1.058 263 I HN 0.230 nan 8.210 nan 0.000 0.410 264 T N 0.798 115.430 114.554 0.131 0.000 2.684 264 T HA -0.165 4.185 4.350 0.000 0.000 0.267 264 T C 1.829 176.604 174.700 0.125 0.000 1.036 264 T CA 1.918 64.131 62.100 0.187 0.000 1.148 264 T CB -0.341 68.704 68.868 0.295 0.000 0.863 264 T HN 0.382 nan 8.240 nan 0.000 0.436 265 V N 0.991 120.967 119.914 0.103 0.000 3.380 265 V HA 0.104 4.224 4.120 0.000 0.000 0.268 265 V C 1.939 178.063 176.094 0.051 0.000 1.168 265 V CA 1.316 63.660 62.300 0.075 0.000 1.156 265 V CB -0.793 31.071 31.823 0.069 0.000 0.785 265 V HN 0.507 nan 8.190 nan 0.000 0.487 266 S N -0.683 115.045 115.700 0.048 0.000 2.556 266 S HA 0.387 4.857 4.470 0.000 0.000 0.216 266 S C 0.724 175.338 174.600 0.024 0.000 0.970 266 S CA -0.550 57.670 58.200 0.033 0.000 0.912 266 S CB -0.004 63.215 63.200 0.032 0.000 0.790 266 S HN 0.704 nan 8.310 nan 0.000 0.504 267 R N 0.052 120.566 120.500 0.024 0.000 2.912 267 R HA 0.629 4.970 4.340 0.000 0.000 0.262 267 R C -0.779 175.516 176.300 -0.008 0.000 1.057 267 R CA -0.946 55.157 56.100 0.005 0.000 0.981 267 R CB 1.328 31.629 30.300 0.003 0.000 1.201 267 R HN 0.090 nan 8.270 nan 0.000 0.484 268 R N -0.365 120.120 120.500 -0.025 0.000 2.668 268 R HA 0.585 4.925 4.340 0.000 0.000 0.279 268 R C -0.283 175.976 176.300 -0.069 0.000 0.976 268 R CA 0.548 56.627 56.100 -0.034 0.000 0.978 268 R CB 1.756 32.041 30.300 -0.025 0.000 1.133 268 R HN 0.843 nan 8.270 nan 0.000 0.484 269 G N 0.239 108.996 108.800 -0.071 0.000 2.582 269 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 269 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 269 G C 0.195 174.981 174.900 -0.190 0.000 1.311 269 G CA -0.167 44.870 45.100 -0.105 0.000 0.915 269 G HN 0.695 nan 8.290 nan 0.000 0.528 270 T N -2.686 111.705 114.554 -0.271 0.000 3.166 270 T HA 0.456 4.806 4.350 0.000 0.000 0.182 270 T C 2.257 176.270 174.700 -1.144 0.000 0.810 270 T CA 1.447 63.249 62.100 -0.496 0.000 1.441 270 T CB -0.538 68.245 68.868 -0.141 0.000 2.201 270 T HN 1.632 nan 8.240 nan 0.000 0.414 271 L N 1.930 122.776 121.223 -0.628 0.000 2.129 271 L HA 0.031 4.371 4.340 0.000 0.000 0.212 271 L C 2.661 179.302 176.870 -0.382 0.000 1.087 271 L CA 2.244 56.821 54.840 -0.437 0.000 0.757 271 L CB -1.207 40.840 42.059 -0.020 0.000 0.896 271 L HN 0.609 nan 8.230 nan 0.000 0.434 272 S N -1.118 114.402 115.700 -0.300 0.000 2.382 272 S HA -0.087 4.383 4.470 0.000 0.000 0.228 272 S C 1.947 176.439 174.600 -0.180 0.000 1.027 272 S CA 1.017 59.117 58.200 -0.168 0.000 0.991 272 S CB -0.297 62.841 63.200 -0.104 0.000 0.823 272 S HN 0.655 nan 8.310 nan 0.000 0.469 273 A N 0.129 122.763 122.820 -0.310 0.000 2.218 273 A HA 0.345 4.665 4.320 0.000 0.000 0.209 273 A C 0.155 177.725 177.584 -0.023 0.000 1.168 273 A CA -0.193 51.742 52.037 -0.170 0.000 0.804 273 A CB -0.303 18.607 19.000 -0.150 0.000 0.834 273 A HN 0.419 nan 8.150 nan 0.000 0.482 274 F N 1.472 121.435 119.950 0.022 0.000 2.471 274 F HA 0.337 4.864 4.527 0.000 0.000 0.353 274 F C -1.714 174.090 175.800 0.008 0.000 1.113 274 F CA -3.224 54.786 58.000 0.017 0.000 1.262 274 F CB -0.162 38.849 39.000 0.017 0.000 1.146 274 F HN 0.044 nan 8.300 nan 0.000 0.578 275 P HA 0.122 nan 4.420 nan 0.000 0.268 275 P C 0.078 177.428 177.300 0.083 0.000 1.208 275 P CA -0.161 62.999 63.100 0.101 0.000 0.777 275 P CB 0.617 32.352 31.700 0.059 0.000 0.875 276 G N 0.723 109.552 108.800 0.048 0.000 2.547 276 G HA2 0.227 4.187 3.960 0.000 0.000 0.291 276 G HA3 0.227 4.187 3.960 0.000 0.000 0.291 276 G C 1.080 175.986 174.900 0.010 0.000 1.211 276 G CA -0.457 44.662 45.100 0.032 0.000 0.950 276 G HN 0.410 nan 8.290 nan 0.000 0.504 277 S N -0.280 115.421 115.700 0.003 0.000 2.365 277 S HA -0.165 4.305 4.470 0.000 0.000 0.225 277 S C 2.410 176.999 174.600 -0.019 0.000 1.039 277 S CA 1.311 59.504 58.200 -0.011 0.000 1.033 277 S CB -0.213 62.980 63.200 -0.012 0.000 0.887 277 S HN 0.580 nan 8.310 nan 0.000 0.447 278 R N 0.937 121.429 120.500 -0.014 0.000 2.092 278 R HA -0.044 4.296 4.340 0.000 0.000 0.231 278 R C 2.398 178.685 176.300 -0.022 0.000 1.119 278 R CA 1.313 57.402 56.100 -0.018 0.000 0.970 278 R CB -0.261 30.031 30.300 -0.013 0.000 0.864 278 R HN 0.566 nan 8.270 nan 0.000 0.440 279 E N 0.485 120.676 120.200 -0.015 0.000 2.047 279 E HA -0.180 4.170 4.350 0.000 0.000 0.191 279 E C 1.927 178.506 176.600 -0.034 0.000 0.987 279 E CA 0.780 57.170 56.400 -0.017 0.000 0.799 279 E CB -0.058 29.641 29.700 -0.002 0.000 0.752 279 E HN 0.081 nan 8.360 nan 0.000 0.449 280 L N 1.087 122.289 121.223 -0.035 0.000 2.012 280 L HA -0.197 4.143 4.340 0.000 0.000 0.210 280 L C 2.464 179.282 176.870 -0.087 0.000 1.073 280 L CA 1.998 56.802 54.840 -0.060 0.000 0.748 280 L CB -1.509 40.518 42.059 -0.052 0.000 0.891 280 L HN 0.098 nan 8.230 nan 0.000 0.431 281 A N -0.751 122.028 122.820 -0.069 0.000 1.908 281 A HA -0.168 4.152 4.320 0.000 0.000 0.218 281 A C 2.489 180.023 177.584 -0.084 0.000 1.181 281 A CA 2.011 54.004 52.037 -0.075 0.000 0.627 281 A CB -0.834 18.136 19.000 -0.051 0.000 0.818 281 A HN 0.427 nan 8.150 nan 0.000 0.445 282 A N -0.523 122.258 122.820 -0.065 0.000 1.908 282 A HA -0.080 4.240 4.320 0.000 0.000 0.218 282 A C 2.235 179.767 177.584 -0.086 0.000 1.181 282 A CA 1.565 53.566 52.037 -0.060 0.000 0.627 282 A CB -0.551 18.425 19.000 -0.039 0.000 0.818 282 A HN 0.570 nan 8.150 nan 0.000 0.445 283 L N -0.624 120.534 121.223 -0.108 0.000 2.044 283 L HA -0.005 4.335 4.340 0.000 0.000 0.205 283 L C 2.041 178.703 176.870 -0.347 0.000 1.075 283 L CA 1.056 55.803 54.840 -0.155 0.000 0.747 283 L CB -0.244 41.742 42.059 -0.121 0.000 0.903 283 L HN 0.376 nan 8.230 nan 0.000 0.435 284 L N 0.039 121.048 121.223 -0.357 0.000 2.651 284 L HA -0.090 4.250 4.340 0.000 0.000 0.236 284 L C 0.310 176.934 176.870 -0.409 0.000 1.173 284 L CA 0.293 54.825 54.840 -0.513 0.000 0.843 284 L CB -0.841 41.063 42.059 -0.259 0.000 0.964 284 L HN 0.403 nan 8.230 nan 0.000 0.454 285 T N 0.000 114.399 114.554 -0.259 0.000 3.816 285 T HA 0.000 4.350 4.350 0.000 0.000 0.228 285 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 285 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658