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 3f4n_1_H DATA FIRST_RESID 3 DATA SEQUENCE DLLLGVNIDH IATLRNARGT IYPDPVQAAF IAEQAGADGI TVHLREDRRH DATA SEQUENCE ITDRDVRILR QTIQTRMNLE MAVTDEMVDI ACDIKPHFCC LVPEKRQEVT DATA SEQUENCE TEGGLDVAGQ VDKMTLAVGR LADVGILVSL FIDADFRQID AAVAAGAPYI DATA SEQUENCE EIHTGAYADA STVLERQAEL MRIAKAATYA AGKGLKVNAG HGLTYHNVQP DATA SEQUENCE IAALPEMHEL NIGHAIIGQA VMTGLAAAVT DMKVLMREAR R 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.269 176.300 -0.051 0.000 2.045 3 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 3 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 4 L N 1.366 122.558 121.223 -0.052 0.000 2.500 4 L HA 0.288 4.628 4.340 0.000 0.000 0.272 4 L C -0.437 176.370 176.870 -0.105 0.000 1.149 4 L CA 0.258 55.051 54.840 -0.079 0.000 0.897 4 L CB 0.039 42.067 42.059 -0.053 0.000 1.178 4 L HN 0.110 nan 8.230 nan 0.000 0.473 5 L N 5.308 126.426 121.223 -0.174 0.000 2.418 5 L HA 0.340 4.680 4.340 0.000 0.000 0.265 5 L C -0.359 176.437 176.870 -0.122 0.000 1.143 5 L CA -0.677 54.065 54.840 -0.162 0.000 0.809 5 L CB 1.116 43.031 42.059 -0.239 0.000 1.124 5 L HN 0.556 nan 8.230 nan 0.000 0.456 6 L N 1.375 122.541 121.223 -0.095 0.000 2.349 6 L HA 0.687 5.028 4.340 0.000 0.000 0.278 6 L C -0.175 176.646 176.870 -0.082 0.000 0.996 6 L CA 0.118 54.908 54.840 -0.084 0.000 0.825 6 L CB 1.518 43.536 42.059 -0.069 0.000 1.243 6 L HN 0.495 nan 8.230 nan 0.000 0.412 7 G N 4.594 113.341 108.800 -0.089 0.000 2.368 7 G HA2 0.585 4.545 3.960 0.000 0.000 0.320 7 G HA3 0.585 4.545 3.960 0.000 0.000 0.320 7 G C -1.341 173.513 174.900 -0.077 0.000 1.158 7 G CA -0.459 44.587 45.100 -0.089 0.000 0.912 7 G HN 0.486 nan 8.290 nan 0.000 0.456 8 V N 3.203 123.078 119.914 -0.065 0.000 2.427 8 V HA 0.324 4.444 4.120 0.000 0.000 0.286 8 V C -0.159 175.900 176.094 -0.059 0.000 1.034 8 V CA -1.158 61.108 62.300 -0.057 0.000 0.893 8 V CB 1.701 33.500 31.823 -0.041 0.000 0.982 8 V HN 0.748 nan 8.190 nan 0.000 0.452 9 N N 4.962 123.627 118.700 -0.058 0.000 2.457 9 N HA 0.282 5.022 4.740 0.000 0.000 0.250 9 N C 0.379 175.851 175.510 -0.063 0.000 0.982 9 N CA -0.451 52.559 53.050 -0.068 0.000 0.941 9 N CB 1.400 39.840 38.487 -0.077 0.000 1.120 9 N HN 0.763 nan 8.380 nan 0.000 0.505 10 I N -0.141 120.384 120.570 -0.075 0.000 3.855 10 I HA 0.214 4.385 4.170 0.000 0.000 0.327 10 I C 0.190 176.228 176.117 -0.132 0.000 1.359 10 I CA -0.315 60.944 61.300 -0.069 0.000 1.142 10 I CB 0.114 38.087 38.000 -0.046 0.000 1.041 10 I HN 0.096 nan 8.210 nan 0.000 0.403 11 D N 1.706 121.946 120.400 -0.267 0.000 2.158 11 D HA -0.211 4.429 4.640 0.000 0.000 0.197 11 D C 1.795 177.788 176.300 -0.511 0.000 0.995 11 D CA 1.600 55.257 54.000 -0.571 0.000 0.846 11 D CB -0.303 39.789 40.800 -1.181 0.000 0.941 11 D HN 0.561 nan 8.370 nan 0.000 0.456 12 H N -0.188 118.784 119.070 -0.165 0.000 2.547 12 H HA 0.083 4.639 4.556 0.001 0.000 0.266 12 H C 2.018 177.335 175.328 -0.018 0.000 0.988 12 H CA -0.009 56.004 56.048 -0.059 0.000 1.147 12 H CB 0.514 30.292 29.762 0.027 0.000 1.365 12 H HN 0.163 nan 8.280 nan 0.000 0.589 13 I N 0.529 121.124 120.570 0.042 0.000 2.315 13 I HA -0.170 4.000 4.170 0.000 0.000 0.248 13 I C 2.473 178.612 176.117 0.037 0.000 1.117 13 I CA 0.967 62.292 61.300 0.042 0.000 1.404 13 I CB -0.829 37.184 38.000 0.022 0.000 1.071 13 I HN 0.127 nan 8.210 nan 0.000 0.419 14 A N 0.234 123.060 122.820 0.010 0.000 1.975 14 A HA -0.081 4.239 4.320 0.000 0.000 0.215 14 A C 2.348 179.969 177.584 0.062 0.000 1.170 14 A CA 1.467 53.521 52.037 0.029 0.000 0.656 14 A CB -0.764 18.256 19.000 0.034 0.000 0.821 14 A HN 0.356 nan 8.150 nan 0.000 0.449 15 T N 0.791 115.400 114.554 0.092 0.000 2.580 15 T HA -0.198 4.153 4.350 0.000 0.000 0.265 15 T C 1.773 176.532 174.700 0.098 0.000 1.063 15 T CA 1.692 63.877 62.100 0.141 0.000 1.170 15 T CB -0.487 68.543 68.868 0.271 0.000 0.863 15 T HN 0.205 nan 8.240 nan 0.000 0.418 16 L N 1.344 122.624 121.223 0.096 0.000 2.051 16 L HA -0.133 4.207 4.340 0.000 0.000 0.214 16 L C 2.522 179.411 176.870 0.031 0.000 1.076 16 L CA 1.768 56.649 54.840 0.068 0.000 0.758 16 L CB -0.847 41.257 42.059 0.074 0.000 0.890 16 L HN 0.249 nan 8.230 nan 0.000 0.433 17 R N -1.098 119.410 120.500 0.012 0.000 2.066 17 R HA -0.085 4.255 4.340 0.000 0.000 0.224 17 R C 1.872 178.137 176.300 -0.057 0.000 1.122 17 R CA 1.162 57.233 56.100 -0.049 0.000 0.974 17 R CB -0.103 30.169 30.300 -0.046 0.000 0.871 17 R HN 0.363 nan 8.270 nan 0.000 0.435 18 N N 1.401 120.090 118.700 -0.018 0.000 2.289 18 N HA -0.112 4.628 4.740 0.000 0.000 0.184 18 N C 1.621 177.121 175.510 -0.016 0.000 1.016 18 N CA 1.261 54.299 53.050 -0.019 0.000 0.872 18 N CB -0.413 38.073 38.487 -0.002 0.000 0.973 18 N HN 0.325 nan 8.380 nan 0.000 0.433 19 A N 1.101 123.921 122.820 -0.001 0.000 1.971 19 A HA -0.186 4.134 4.320 0.000 0.000 0.222 19 A C 1.369 178.945 177.584 -0.013 0.000 1.182 19 A CA 1.442 53.480 52.037 0.003 0.000 0.649 19 A CB -0.045 18.966 19.000 0.018 0.000 0.818 19 A HN 0.122 nan 8.150 nan 0.000 0.458 20 R N -3.435 117.043 120.500 -0.037 0.000 3.006 20 R HA 0.455 4.795 4.340 0.000 0.000 0.235 20 R C 1.276 177.532 176.300 -0.073 0.000 1.362 20 R CA -0.031 56.038 56.100 -0.051 0.000 1.067 20 R CB -0.251 30.010 30.300 -0.064 0.000 1.396 20 R HN 0.135 nan 8.270 nan 0.000 0.504 21 G N 0.396 109.151 108.800 -0.074 0.000 2.848 21 G HA2 -0.078 3.882 3.960 0.000 0.000 0.208 21 G HA3 -0.078 3.882 3.960 0.000 0.000 0.208 21 G C 0.390 175.216 174.900 -0.123 0.000 1.152 21 G CA 0.360 45.414 45.100 -0.077 0.000 0.789 21 G HN 0.582 nan 8.290 nan 0.000 0.531 22 T N -1.922 112.500 114.554 -0.220 0.000 2.788 22 T HA 0.305 4.655 4.350 0.000 0.000 0.287 22 T C 1.297 175.796 174.700 -0.334 0.000 1.007 22 T CA -0.649 61.217 62.100 -0.390 0.000 1.005 22 T CB 1.718 70.053 68.868 -0.889 0.000 1.012 22 T HN -0.148 nan 8.240 nan 0.000 0.530 23 I N 0.404 120.795 120.570 -0.298 0.000 2.876 23 I HA 0.178 4.348 4.170 0.000 0.000 0.264 23 I C 0.050 176.127 176.117 -0.066 0.000 1.204 23 I CA -0.348 60.894 61.300 -0.097 0.000 1.485 23 I CB -0.726 37.300 38.000 0.043 0.000 1.103 23 I HN 0.724 nan 8.210 nan 0.000 0.446 24 Y N 0.111 120.424 120.300 0.021 0.000 2.487 24 Y HA 0.814 5.364 4.550 0.000 0.000 0.337 24 Y C -2.755 173.159 175.900 0.024 0.000 1.076 24 Y CA -3.798 54.316 58.100 0.023 0.000 1.115 24 Y CB -0.252 38.220 38.460 0.021 0.000 1.235 24 Y HN -0.157 nan 8.280 nan 0.000 0.468 25 P HA 0.124 nan 4.420 nan 0.000 0.281 25 P C -1.146 176.212 177.300 0.096 0.000 1.249 25 P CA -0.147 63.060 63.100 0.179 0.000 0.810 25 P CB 1.642 33.426 31.700 0.141 0.000 1.008 26 D N 1.804 122.264 120.400 0.100 0.000 2.256 26 D HA 0.251 4.892 4.640 0.000 0.000 0.240 26 D C -1.750 174.583 176.300 0.056 0.000 1.062 26 D CA -2.472 51.570 54.000 0.071 0.000 0.832 26 D CB 1.350 42.203 40.800 0.087 0.000 1.135 26 D HN 0.017 nan 8.370 nan 0.000 0.484 27 P HA -0.135 nan 4.420 nan 0.000 0.216 27 P C 1.572 178.869 177.300 -0.005 0.000 1.150 27 P CA 0.542 63.647 63.100 0.007 0.000 0.837 27 P CB 0.442 32.137 31.700 -0.008 0.000 0.786 28 V N 0.029 119.945 119.914 0.003 0.000 2.332 28 V HA -0.302 3.819 4.120 0.000 0.000 0.248 28 V C 2.668 178.790 176.094 0.046 0.000 1.055 28 V CA 2.065 64.351 62.300 -0.023 0.000 1.038 28 V CB -1.267 30.573 31.823 0.029 0.000 0.651 28 V HN 0.226 nan 8.190 nan 0.000 0.450 29 Q N -0.126 119.753 119.800 0.132 0.000 2.084 29 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 29 Q C 2.240 178.330 176.000 0.150 0.000 0.978 29 Q CA 1.892 57.816 55.803 0.202 0.000 0.844 29 Q CB -0.259 28.566 28.738 0.144 0.000 0.898 29 Q HN 0.638 nan 8.270 nan 0.000 0.426 30 A N 0.627 123.491 122.820 0.074 0.000 1.930 30 A HA -0.071 4.249 4.320 0.000 0.000 0.217 30 A C 2.245 179.846 177.584 0.029 0.000 1.175 30 A CA 1.523 53.589 52.037 0.049 0.000 0.627 30 A CB -0.817 18.198 19.000 0.025 0.000 0.815 30 A HN 0.551 nan 8.150 nan 0.000 0.443 31 A N -1.210 121.591 122.820 -0.031 0.000 1.930 31 A HA 0.016 4.336 4.320 0.000 0.000 0.217 31 A C 2.010 179.552 177.584 -0.070 0.000 1.175 31 A CA 1.249 53.227 52.037 -0.099 0.000 0.627 31 A CB -0.725 18.153 19.000 -0.202 0.000 0.815 31 A HN 0.507 nan 8.150 nan 0.000 0.443 32 F N -0.080 119.872 119.950 0.003 0.000 2.134 32 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 32 F C 2.183 177.984 175.800 0.001 0.000 1.097 32 F CA 1.308 59.309 58.000 0.003 0.000 1.264 32 F CB -0.178 38.825 39.000 0.006 0.000 1.001 32 F HN 0.137 nan 8.300 nan 0.000 0.479 33 I N -0.552 120.140 120.570 0.204 0.000 2.286 33 I HA -0.244 3.927 4.170 0.000 0.000 0.245 33 I C 2.597 178.759 176.117 0.076 0.000 1.104 33 I CA 0.993 62.362 61.300 0.117 0.000 1.397 33 I CB -0.651 37.402 38.000 0.088 0.000 1.072 33 I HN 0.077 nan 8.210 nan 0.000 0.417 34 A N 0.648 123.501 122.820 0.055 0.000 1.873 34 A HA -0.196 4.124 4.320 0.000 0.000 0.215 34 A C 2.181 179.779 177.584 0.023 0.000 1.186 34 A CA 1.458 53.512 52.037 0.027 0.000 0.616 34 A CB -0.588 18.415 19.000 0.005 0.000 0.823 34 A HN 0.404 nan 8.150 nan 0.000 0.442 35 E N -0.385 119.830 120.200 0.025 0.000 2.160 35 E HA -0.251 4.099 4.350 0.000 0.000 0.195 35 E C 2.075 178.700 176.600 0.040 0.000 0.991 35 E CA 1.450 57.864 56.400 0.023 0.000 0.810 35 E CB -0.169 29.545 29.700 0.022 0.000 0.742 35 E HN 0.736 nan 8.360 nan 0.000 0.466 36 Q N -0.738 119.099 119.800 0.062 0.000 2.398 36 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 36 Q C 1.503 177.524 176.000 0.034 0.000 0.932 36 Q CA 0.658 56.493 55.803 0.053 0.000 0.916 36 Q CB 0.478 29.255 28.738 0.067 0.000 1.024 36 Q HN 0.159 nan 8.270 nan 0.000 0.504 37 A N -0.650 122.189 122.820 0.031 0.000 2.348 37 A HA 0.450 4.770 4.320 0.000 0.000 0.224 37 A C 1.205 178.800 177.584 0.017 0.000 1.227 37 A CA 0.643 52.694 52.037 0.025 0.000 0.885 37 A CB 0.373 19.390 19.000 0.028 0.000 0.933 37 A HN 0.357 nan 8.150 nan 0.000 0.506 38 G N -2.054 106.753 108.800 0.012 0.000 2.273 38 G HA2 0.231 4.191 3.960 0.000 0.000 0.162 38 G HA3 0.231 4.191 3.960 0.000 0.000 0.162 38 G C 0.346 175.240 174.900 -0.009 0.000 1.006 38 G CA -0.060 45.042 45.100 0.002 0.000 0.704 38 G HN 1.348 nan 8.290 nan 0.000 0.487 39 A N 0.602 123.416 122.820 -0.010 0.000 2.440 39 A HA 0.553 4.873 4.320 0.000 0.000 0.251 39 A C 0.928 178.497 177.584 -0.026 0.000 1.089 39 A CA 0.667 52.690 52.037 -0.024 0.000 0.779 39 A CB 0.302 19.288 19.000 -0.025 0.000 1.022 39 A HN 0.196 nan 8.150 nan 0.000 0.492 40 D N 1.335 121.712 120.400 -0.038 0.000 2.350 40 D HA 0.249 4.889 4.640 0.000 0.000 0.213 40 D C 0.714 176.992 176.300 -0.037 0.000 1.031 40 D CA 1.296 55.275 54.000 -0.035 0.000 0.861 40 D CB 0.618 41.392 40.800 -0.045 0.000 0.926 40 D HN 0.737 nan 8.370 nan 0.000 0.520 41 G N 0.326 109.096 108.800 -0.049 0.000 2.547 41 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 41 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 41 G C -1.787 173.077 174.900 -0.060 0.000 1.471 41 G CA -0.579 44.489 45.100 -0.053 0.000 0.798 41 G HN -0.091 nan 8.290 nan 0.000 0.504 42 I N 1.213 121.747 120.570 -0.061 0.000 2.406 42 I HA 0.490 4.660 4.170 0.000 0.000 0.290 42 I C 0.087 176.175 176.117 -0.047 0.000 0.999 42 I CA -0.609 60.655 61.300 -0.061 0.000 1.124 42 I CB 1.333 39.286 38.000 -0.077 0.000 1.289 42 I HN 0.346 nan 8.210 nan 0.000 0.441 43 T N 6.094 120.616 114.554 -0.053 0.000 2.859 43 T HA 0.711 5.061 4.350 0.000 0.000 0.281 43 T C -0.233 174.442 174.700 -0.042 0.000 1.005 43 T CA -0.527 61.544 62.100 -0.049 0.000 1.025 43 T CB 2.021 70.844 68.868 -0.074 0.000 0.977 43 T HN 0.434 nan 8.240 nan 0.000 0.458 44 V N 0.728 120.633 119.914 -0.015 0.000 2.686 44 V HA 0.499 4.619 4.120 0.000 0.000 0.306 44 V C -0.791 175.354 176.094 0.085 0.000 1.065 44 V CA -0.997 61.309 62.300 0.010 0.000 0.894 44 V CB 1.709 33.538 31.823 0.010 0.000 1.004 44 V HN 1.046 nan 8.190 nan 0.000 0.424 45 H N 4.617 123.679 119.070 -0.013 0.000 2.690 45 H HA 0.538 5.095 4.556 0.000 0.000 0.289 45 H C -0.884 174.502 175.328 0.097 0.000 1.089 45 H CA -0.945 55.130 56.048 0.044 0.000 1.299 45 H CB 1.615 31.415 29.762 0.064 0.000 1.405 45 H HN 0.746 nan 8.280 nan 0.000 0.463 46 L N 7.110 128.457 121.223 0.207 0.000 2.312 46 L HA 0.217 4.558 4.340 0.000 0.000 0.287 46 L C -0.179 176.651 176.870 -0.066 0.000 1.091 46 L CA -0.084 54.775 54.840 0.032 0.000 0.846 46 L CB -0.026 42.063 42.059 0.050 0.000 1.219 46 L HN 0.619 nan 8.230 nan 0.000 0.439 47 R N 3.131 123.423 120.500 -0.347 0.000 2.539 47 R HA 0.079 4.419 4.340 0.000 0.000 0.275 47 R C 1.033 177.232 176.300 -0.168 0.000 1.077 47 R CA -0.329 55.554 56.100 -0.362 0.000 1.097 47 R CB 0.658 30.643 30.300 -0.525 0.000 1.018 47 R HN 0.648 nan 8.270 nan 0.000 0.483 48 E N 1.582 121.727 120.200 -0.092 0.000 2.219 48 E HA -0.250 4.100 4.350 0.000 0.000 0.198 48 E C 0.434 176.990 176.600 -0.073 0.000 0.998 48 E CA 1.932 58.299 56.400 -0.055 0.000 0.818 48 E CB 0.176 29.860 29.700 -0.027 0.000 0.741 48 E HN 0.626 nan 8.360 nan 0.000 0.477 49 D N -0.591 119.744 120.400 -0.108 0.000 2.349 49 D HA -0.073 4.567 4.640 0.000 0.000 0.214 49 D C -0.063 176.160 176.300 -0.128 0.000 1.063 49 D CA -0.117 53.821 54.000 -0.103 0.000 0.847 49 D CB 0.055 40.794 40.800 -0.101 0.000 0.933 49 D HN -0.034 nan 8.370 nan 0.000 0.513 50 R N 0.989 121.390 120.500 -0.164 0.000 3.301 50 R HA -0.255 4.085 4.340 0.000 0.000 0.249 50 R C 1.133 177.324 176.300 -0.182 0.000 0.964 50 R CA 0.991 56.992 56.100 -0.166 0.000 0.653 50 R CB -3.239 27.006 30.300 -0.092 0.000 1.043 50 R HN 0.675 nan 8.270 nan 0.000 0.454 51 R N -0.202 120.133 120.500 -0.275 0.000 2.115 51 R HA -0.137 4.204 4.340 0.000 0.000 0.226 51 R C 1.373 177.576 176.300 -0.162 0.000 1.100 51 R CA 1.870 57.843 56.100 -0.212 0.000 0.980 51 R CB -0.174 30.006 30.300 -0.201 0.000 0.875 51 R HN 0.686 nan 8.270 nan 0.000 0.445 52 H N -0.129 118.880 119.070 -0.102 0.000 2.917 52 H HA 0.350 4.907 4.556 0.000 0.000 0.247 52 H C 0.459 175.735 175.328 -0.086 0.000 1.237 52 H CA -0.721 55.270 56.048 -0.095 0.000 1.711 52 H CB -0.470 29.213 29.762 -0.132 0.000 1.466 52 H HN -0.120 nan 8.280 nan 0.000 0.560 53 I N 3.803 124.532 120.570 0.264 0.000 2.683 53 I HA 0.071 4.241 4.170 0.000 0.000 0.286 53 I C 0.751 176.877 176.117 0.014 0.000 1.175 53 I CA 0.473 61.837 61.300 0.107 0.000 1.429 53 I CB 0.164 38.238 38.000 0.123 0.000 1.371 53 I HN 0.736 nan 8.210 nan 0.000 0.569 54 T N 1.613 116.169 114.554 0.003 0.000 2.937 54 T HA 0.327 4.678 4.350 0.000 0.000 0.283 54 T C 0.884 175.579 174.700 -0.007 0.000 1.012 54 T CA -0.785 61.307 62.100 -0.014 0.000 0.997 54 T CB 1.821 70.680 68.868 -0.015 0.000 1.136 54 T HN 0.523 nan 8.240 nan 0.000 0.551 55 D N -0.221 120.173 120.400 -0.010 0.000 2.178 55 D HA -0.129 4.511 4.640 0.000 0.000 0.201 55 D C 2.130 178.428 176.300 -0.003 0.000 0.980 55 D CA 0.601 54.597 54.000 -0.006 0.000 0.842 55 D CB 0.029 40.824 40.800 -0.008 0.000 0.948 55 D HN 0.426 nan 8.370 nan 0.000 0.472 56 R N 1.682 122.179 120.500 -0.004 0.000 2.082 56 R HA -0.161 4.179 4.340 0.000 0.000 0.234 56 R C 1.382 177.683 176.300 0.000 0.000 1.136 56 R CA 1.581 57.680 56.100 -0.001 0.000 0.935 56 R CB -0.580 29.719 30.300 -0.002 0.000 0.842 56 R HN 0.089 nan 8.270 nan 0.000 0.430 57 D N 0.248 120.648 120.400 -0.000 0.000 2.106 57 D HA -0.143 4.497 4.640 0.000 0.000 0.191 57 D C 2.068 178.365 176.300 -0.005 0.000 0.997 57 D CA 1.534 55.533 54.000 -0.002 0.000 0.834 57 D CB -0.353 40.448 40.800 0.001 0.000 0.956 57 D HN 0.112 nan 8.370 nan 0.000 0.448 58 V N 1.150 121.064 119.914 0.000 0.000 2.343 58 V HA -0.247 3.873 4.120 0.000 0.000 0.247 58 V C 2.611 178.705 176.094 -0.001 0.000 1.051 58 V CA 1.916 64.217 62.300 0.002 0.000 1.036 58 V CB -0.507 31.321 31.823 0.008 0.000 0.654 58 V HN 0.180 nan 8.190 nan 0.000 0.451 59 R N 0.157 120.657 120.500 -0.001 0.000 2.096 59 R HA -0.134 4.207 4.340 0.000 0.000 0.235 59 R C 2.165 178.465 176.300 -0.000 0.000 1.127 59 R CA 1.928 58.028 56.100 -0.000 0.000 0.968 59 R CB -0.305 29.995 30.300 0.001 0.000 0.861 59 R HN 0.502 nan 8.270 nan 0.000 0.440 60 I N 0.673 121.242 120.570 -0.001 0.000 2.333 60 I HA -0.219 3.952 4.170 0.000 0.000 0.246 60 I C 2.231 178.334 176.117 -0.024 0.000 1.106 60 I CA 0.795 62.093 61.300 -0.002 0.000 1.411 60 I CB -0.237 37.767 38.000 0.007 0.000 1.082 60 I HN 0.177 nan 8.210 nan 0.000 0.420 61 L N 0.562 121.762 121.223 -0.039 0.000 2.079 61 L HA -0.223 4.117 4.340 0.000 0.000 0.210 61 L C 2.689 179.532 176.870 -0.045 0.000 1.081 61 L CA 1.130 55.928 54.840 -0.071 0.000 0.752 61 L CB -0.494 41.529 42.059 -0.059 0.000 0.896 61 L HN 0.197 nan 8.230 nan 0.000 0.433 62 R N 0.228 120.722 120.500 -0.010 0.000 2.189 62 R HA -0.139 4.201 4.340 0.000 0.000 0.223 62 R C 1.970 178.280 176.300 0.016 0.000 1.092 62 R CA 1.358 57.469 56.100 0.017 0.000 0.989 62 R CB -0.144 30.162 30.300 0.010 0.000 0.876 62 R HN 0.449 nan 8.270 nan 0.000 0.457 63 Q N -1.843 117.958 119.800 0.001 0.000 2.384 63 Q HA 0.071 4.412 4.340 0.000 0.000 0.207 63 Q C 0.806 176.813 176.000 0.011 0.000 0.904 63 Q CA 1.260 57.071 55.803 0.013 0.000 0.933 63 Q CB 1.002 29.753 28.738 0.020 0.000 1.077 63 Q HN 0.502 nan 8.270 nan 0.000 0.522 64 T N -3.257 111.268 114.554 -0.048 0.000 2.954 64 T HA 0.284 4.634 4.350 0.000 0.000 0.252 64 T C 0.665 175.207 174.700 -0.265 0.000 0.983 64 T CA -0.378 61.651 62.100 -0.118 0.000 0.941 64 T CB 0.156 68.881 68.868 -0.239 0.000 1.141 64 T HN -0.061 nan 8.240 nan 0.000 0.500 65 I N 2.549 122.996 120.570 -0.205 0.000 2.710 65 I HA 0.054 4.224 4.170 0.000 0.000 0.286 65 I C 1.301 177.361 176.117 -0.096 0.000 1.181 65 I CA 0.410 61.597 61.300 -0.188 0.000 1.430 65 I CB 0.933 38.857 38.000 -0.127 0.000 1.367 65 I HN 0.280 nan 8.210 nan 0.000 0.577 66 Q N 2.832 122.587 119.800 -0.076 0.000 2.281 66 Q HA 0.013 4.353 4.340 0.000 0.000 0.215 66 Q C 1.200 177.174 176.000 -0.044 0.000 0.867 66 Q CA 0.378 56.174 55.803 -0.012 0.000 0.940 66 Q CB 0.683 29.456 28.738 0.058 0.000 1.111 66 Q HN 0.937 nan 8.270 nan 0.000 0.513 67 T N -0.479 114.022 114.554 -0.089 0.000 3.178 67 T HA 0.259 4.610 4.350 0.000 0.000 0.184 67 T C 0.433 174.989 174.700 -0.240 0.000 0.752 67 T CA -0.386 61.650 62.100 -0.107 0.000 2.066 67 T CB 0.140 68.963 68.868 -0.075 0.000 2.261 67 T HN 0.085 nan 8.240 nan 0.000 0.422 68 R N 0.507 120.835 120.500 -0.287 0.000 2.604 68 R HA 0.534 4.874 4.340 0.000 0.000 0.270 68 R C -1.443 174.692 176.300 -0.275 0.000 1.052 68 R CA -0.888 54.837 56.100 -0.626 0.000 0.902 68 R CB 1.392 31.386 30.300 -0.510 0.000 1.233 68 R HN 0.631 nan 8.270 nan 0.000 0.455 69 M N 2.399 121.891 119.600 -0.179 0.000 2.185 69 M HA 0.220 4.700 4.480 0.000 0.000 0.357 69 M C -0.762 175.637 176.300 0.164 0.000 1.260 69 M CA -0.099 55.246 55.300 0.074 0.000 1.124 69 M CB 0.685 33.392 32.600 0.178 0.000 1.600 69 M HN 0.691 nan 8.290 nan 0.000 0.467 70 N N 5.383 124.142 118.700 0.098 0.000 2.564 70 N HA 0.285 5.025 4.740 0.000 0.000 0.248 70 N C -1.930 173.610 175.510 0.050 0.000 0.986 70 N CA -0.588 52.525 53.050 0.105 0.000 0.921 70 N CB 0.862 39.353 38.487 0.007 0.000 1.136 70 N HN 0.650 nan 8.380 nan 0.000 0.509 71 L N 2.805 124.068 121.223 0.066 0.000 2.278 71 L HA 0.404 4.744 4.340 0.000 0.000 0.287 71 L C -0.064 176.810 176.870 0.007 0.000 1.072 71 L CA 0.104 54.968 54.840 0.040 0.000 0.819 71 L CB 0.195 42.281 42.059 0.045 0.000 1.176 71 L HN 0.500 nan 8.230 nan 0.000 0.435 72 E N 7.362 127.551 120.200 -0.019 0.000 2.227 72 E HA 0.546 4.896 4.350 0.000 0.000 0.282 72 E C -0.510 176.065 176.600 -0.043 0.000 1.015 72 E CA -0.238 56.079 56.400 -0.139 0.000 0.823 72 E CB 1.297 30.811 29.700 -0.311 0.000 1.081 72 E HN 0.719 nan 8.360 nan 0.000 0.396 73 M N -0.244 119.305 119.600 -0.085 0.000 2.682 73 M HA 0.660 5.141 4.480 0.000 0.000 0.272 73 M C -1.490 174.822 176.300 0.020 0.000 1.232 73 M CA -1.014 54.319 55.300 0.057 0.000 0.849 73 M CB 1.499 34.138 32.600 0.064 0.000 1.695 73 M HN 0.368 nan 8.290 nan 0.000 0.481 74 A N 1.179 124.053 122.820 0.090 0.000 2.313 74 A HA 0.627 4.948 4.320 0.000 0.000 0.261 74 A C -0.153 177.458 177.584 0.044 0.000 1.090 74 A CA -0.647 51.431 52.037 0.067 0.000 0.807 74 A CB 0.555 19.605 19.000 0.083 0.000 1.055 74 A HN 0.724 nan 8.150 nan 0.000 0.492 75 V N 2.505 122.441 119.914 0.038 0.000 2.267 75 V HA 0.420 4.541 4.120 0.000 0.000 0.254 75 V C 0.582 176.692 176.094 0.026 0.000 1.144 75 V CA 0.535 62.853 62.300 0.030 0.000 0.992 75 V CB -0.752 31.089 31.823 0.030 0.000 1.199 75 V HN 1.096 nan 8.190 nan 0.000 0.493 76 T N -1.361 113.207 114.554 0.024 0.000 2.841 76 T HA 0.417 4.767 4.350 0.000 0.000 0.296 76 T C 0.429 175.138 174.700 0.015 0.000 1.166 76 T CA -0.576 61.536 62.100 0.019 0.000 1.007 76 T CB 2.222 71.102 68.868 0.019 0.000 1.253 76 T HN 0.220 nan 8.240 nan 0.000 0.511 77 D N 0.303 120.709 120.400 0.011 0.000 2.087 77 D HA -0.083 4.557 4.640 0.000 0.000 0.192 77 D C 1.850 178.154 176.300 0.007 0.000 0.993 77 D CA 1.735 55.739 54.000 0.008 0.000 0.828 77 D CB -0.076 40.727 40.800 0.006 0.000 0.968 77 D HN 0.788 nan 8.370 nan 0.000 0.448 78 E N -0.362 119.842 120.200 0.006 0.000 2.072 78 E HA -0.279 4.071 4.350 0.000 0.000 0.218 78 E C 2.039 178.644 176.600 0.008 0.000 1.051 78 E CA 1.474 57.877 56.400 0.005 0.000 0.880 78 E CB -0.060 29.642 29.700 0.004 0.000 0.783 78 E HN 0.185 nan 8.360 nan 0.000 0.473 79 M N 0.121 119.729 119.600 0.013 0.000 2.117 79 M HA -0.142 4.339 4.480 0.000 0.000 0.262 79 M C 2.500 178.808 176.300 0.014 0.000 1.065 79 M CA 0.886 56.197 55.300 0.018 0.000 1.114 79 M CB -0.869 31.749 32.600 0.031 0.000 1.361 79 M HN 0.112 nan 8.290 nan 0.000 0.408 80 V N 0.781 120.703 119.914 0.012 0.000 2.324 80 V HA -0.304 3.817 4.120 0.000 0.000 0.250 80 V C 1.753 177.848 176.094 0.003 0.000 1.060 80 V CA 2.261 64.566 62.300 0.008 0.000 1.042 80 V CB -1.011 30.817 31.823 0.008 0.000 0.650 80 V HN 0.383 nan 8.190 nan 0.000 0.450 81 D N -0.417 119.984 120.400 0.002 0.000 2.117 81 D HA -0.137 4.504 4.640 0.000 0.000 0.197 81 D C 2.111 178.409 176.300 -0.003 0.000 0.987 81 D CA 1.026 55.025 54.000 -0.002 0.000 0.829 81 D CB -0.096 40.703 40.800 -0.001 0.000 0.961 81 D HN 0.257 nan 8.370 nan 0.000 0.460 82 I N 0.909 121.479 120.570 -0.000 0.000 2.163 82 I HA -0.255 3.916 4.170 0.000 0.000 0.243 82 I C 2.375 178.490 176.117 -0.004 0.000 1.085 82 I CA 1.190 62.490 61.300 -0.001 0.000 1.347 82 I CB -1.218 36.785 38.000 0.005 0.000 1.044 82 I HN -0.007 nan 8.210 nan 0.000 0.408 83 A N -0.363 122.456 122.820 -0.002 0.000 1.970 83 A HA -0.149 4.171 4.320 0.000 0.000 0.216 83 A C 2.455 180.027 177.584 -0.019 0.000 1.170 83 A CA 1.112 53.145 52.037 -0.006 0.000 0.645 83 A CB -0.968 18.033 19.000 0.001 0.000 0.816 83 A HN 0.519 nan 8.150 nan 0.000 0.447 84 C N -0.309 118.981 119.300 -0.016 0.000 2.437 84 C HA -0.033 4.427 4.460 0.000 0.000 0.283 84 C C 1.867 176.840 174.990 -0.027 0.000 1.424 84 C CA 0.994 59.998 59.018 -0.023 0.000 1.782 84 C CB -0.899 26.831 27.740 -0.017 0.000 1.833 84 C HN 0.561 nan 8.230 nan 0.000 0.532 85 D N -0.359 120.028 120.400 -0.023 0.000 2.423 85 D HA 0.197 4.838 4.640 0.000 0.000 0.208 85 D C 1.746 178.028 176.300 -0.029 0.000 1.068 85 D CA 0.335 54.320 54.000 -0.025 0.000 0.860 85 D CB 0.196 40.986 40.800 -0.017 0.000 0.992 85 D HN 0.423 nan 8.370 nan 0.000 0.504 86 I N 0.833 121.387 120.570 -0.027 0.000 2.716 86 I HA -0.091 4.080 4.170 0.000 0.000 0.259 86 I C 0.150 176.231 176.117 -0.059 0.000 1.172 86 I CA 0.439 61.720 61.300 -0.031 0.000 1.478 86 I CB 0.071 38.062 38.000 -0.015 0.000 1.104 86 I HN -0.238 nan 8.210 nan 0.000 0.439 87 K N 0.688 121.047 120.400 -0.068 0.000 3.730 87 K HA -0.168 4.152 4.320 0.000 0.000 0.276 87 K C -2.316 174.178 176.600 -0.177 0.000 0.904 87 K CA -0.184 56.035 56.287 -0.113 0.000 0.741 87 K CB -1.386 31.039 32.500 -0.125 0.000 1.542 87 K HN 0.287 nan 8.250 nan 0.000 0.446 88 P HA -0.047 nan 4.420 nan 0.000 0.274 88 P C 0.434 177.629 177.300 -0.175 0.000 1.246 88 P CA 0.019 63.071 63.100 -0.079 0.000 0.795 88 P CB 0.449 32.185 31.700 0.060 0.000 1.006 89 H N 0.014 119.008 119.070 -0.126 0.000 2.389 89 H HA 0.031 4.587 4.556 0.000 0.000 0.299 89 H C 0.376 175.396 175.328 -0.514 0.000 1.081 89 H CA 1.106 56.975 56.048 -0.297 0.000 1.345 89 H CB -0.182 29.419 29.762 -0.269 0.000 1.393 89 H HN 0.344 nan 8.280 nan 0.000 0.520 90 F N -0.134 119.840 119.950 0.040 0.000 2.551 90 F HA 0.359 4.887 4.527 0.001 0.000 0.316 90 F C -0.359 175.411 175.800 -0.050 0.000 1.089 90 F CA -0.909 57.048 58.000 -0.071 0.000 0.915 90 F CB 2.018 40.939 39.000 -0.131 0.000 1.186 90 F HN -0.052 nan 8.300 nan 0.000 0.456 91 C N 1.920 121.308 119.300 0.147 0.000 2.455 91 C HA 0.615 5.075 4.460 0.000 0.000 0.320 91 C C -0.660 174.363 174.990 0.055 0.000 1.226 91 C CA -1.059 58.004 59.018 0.074 0.000 1.569 91 C CB 1.033 28.798 27.740 0.042 0.000 2.200 91 C HN 0.923 nan 8.230 nan 0.000 0.491 92 C N 5.894 125.197 119.300 0.005 0.000 2.319 92 C HA 0.632 5.092 4.460 0.000 0.000 0.323 92 C C -0.432 174.536 174.990 -0.036 0.000 1.277 92 C CA -0.565 58.442 59.018 -0.019 0.000 1.517 92 C CB -0.911 26.781 27.740 -0.080 0.000 2.206 92 C HN 0.843 nan 8.230 nan 0.000 0.486 93 L N 7.458 128.690 121.223 0.015 0.000 2.281 93 L HA 0.640 4.980 4.340 0.000 0.000 0.285 93 L C 0.152 177.045 176.870 0.038 0.000 1.074 93 L CA -0.148 54.702 54.840 0.017 0.000 0.817 93 L CB 0.869 42.953 42.059 0.041 0.000 1.168 93 L HN 0.626 nan 8.230 nan 0.000 0.434 94 V N 1.872 121.779 119.914 -0.011 0.000 3.040 94 V HA 0.743 4.863 4.120 0.000 0.000 0.312 94 V C -2.704 173.419 176.094 0.050 0.000 1.115 94 V CA -2.137 60.172 62.300 0.014 0.000 0.998 94 V CB 2.056 33.741 31.823 -0.229 0.000 1.042 94 V HN 0.509 nan 8.190 nan 0.000 0.433 95 P HA 0.588 nan 4.420 nan 0.000 0.290 95 P C -0.503 176.855 177.300 0.097 0.000 1.275 95 P CA -0.224 62.929 63.100 0.089 0.000 0.841 95 P CB 2.541 34.296 31.700 0.091 0.000 1.042 96 E N 0.498 120.749 120.200 0.084 0.000 2.441 96 E HA 0.109 4.459 4.350 0.000 0.000 0.212 96 E C 0.017 176.649 176.600 0.053 0.000 0.840 96 E CA 0.112 56.562 56.400 0.082 0.000 1.143 96 E CB 0.555 30.306 29.700 0.086 0.000 1.153 96 E HN 0.430 nan 8.360 nan 0.000 0.539 97 K N 0.826 121.254 120.400 0.046 0.000 2.156 97 K HA 0.394 4.714 4.320 0.000 0.000 0.254 97 K C 0.569 177.190 176.600 0.034 0.000 0.950 97 K CA -0.535 55.772 56.287 0.033 0.000 0.849 97 K CB 1.784 34.300 32.500 0.027 0.000 1.100 97 K HN -0.125 nan 8.250 nan 0.000 0.434 98 R N 1.275 121.793 120.500 0.029 0.000 2.170 98 R HA -0.179 4.161 4.340 0.000 0.000 0.242 98 R C 1.718 178.033 176.300 0.025 0.000 1.145 98 R CA 1.550 57.667 56.100 0.027 0.000 0.984 98 R CB 0.090 30.404 30.300 0.022 0.000 0.869 98 R HN 0.612 nan 8.270 nan 0.000 0.455 99 Q N 0.073 119.887 119.800 0.022 0.000 2.415 99 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 99 Q C 0.105 176.119 176.000 0.024 0.000 0.946 99 Q CA 0.935 56.751 55.803 0.020 0.000 0.951 99 Q CB 0.484 29.232 28.738 0.017 0.000 1.026 99 Q HN 0.400 nan 8.270 nan 0.000 0.510 100 E N 0.311 120.529 120.200 0.030 0.000 2.489 100 E HA 0.130 4.480 4.350 0.000 0.000 0.204 100 E C 0.044 176.667 176.600 0.039 0.000 1.006 100 E CA -0.019 56.402 56.400 0.035 0.000 0.936 100 E CB 1.127 30.852 29.700 0.042 0.000 1.002 100 E HN 0.180 nan 8.360 nan 0.000 0.488 101 V N 0.817 120.754 119.914 0.038 0.000 2.834 101 V HA 0.392 4.512 4.120 0.000 0.000 0.313 101 V C 0.565 176.674 176.094 0.025 0.000 1.060 101 V CA -1.002 61.322 62.300 0.040 0.000 0.989 101 V CB 1.396 33.247 31.823 0.047 0.000 1.041 101 V HN 0.113 nan 8.190 nan 0.000 0.459 102 T N -2.191 112.375 114.554 0.021 0.000 2.936 102 T HA 0.240 4.590 4.350 0.000 0.000 0.282 102 T C 1.163 175.870 174.700 0.010 0.000 1.003 102 T CA 0.392 62.497 62.100 0.008 0.000 1.005 102 T CB 1.348 70.213 68.868 -0.006 0.000 1.097 102 T HN 0.738 nan 8.240 nan 0.000 0.532 103 T N -0.601 113.952 114.554 -0.001 0.000 2.721 103 T HA -0.195 4.155 4.350 0.000 0.000 0.268 103 T C 1.548 176.242 174.700 -0.011 0.000 1.038 103 T CA 2.227 64.324 62.100 -0.005 0.000 1.145 103 T CB -0.565 68.295 68.868 -0.014 0.000 0.858 103 T HN 0.800 nan 8.240 nan 0.000 0.459 104 E N -1.239 118.945 120.200 -0.027 0.000 2.385 104 E HA 0.176 4.527 4.350 0.000 0.000 0.194 104 E C 1.377 177.964 176.600 -0.023 0.000 1.013 104 E CA 0.559 56.916 56.400 -0.072 0.000 0.866 104 E CB -0.007 29.621 29.700 -0.120 0.000 0.832 104 E HN 0.623 nan 8.360 nan 0.000 0.500 105 G N 0.108 108.945 108.800 0.062 0.000 2.184 105 G HA2 -0.204 3.756 3.960 0.000 0.000 0.206 105 G HA3 -0.204 3.756 3.960 0.000 0.000 0.206 105 G C 0.471 175.467 174.900 0.160 0.000 0.995 105 G CA -0.140 45.057 45.100 0.162 0.000 0.651 105 G HN 0.507 nan 8.290 nan 0.000 0.511 106 G N -0.395 108.445 108.800 0.066 0.000 2.651 106 G HA2 0.568 4.528 3.960 0.000 0.000 0.260 106 G HA3 0.568 4.528 3.960 0.000 0.000 0.260 106 G C 0.227 175.108 174.900 -0.032 0.000 1.216 106 G CA -0.148 44.850 45.100 -0.170 0.000 0.913 106 G HN 0.902 nan 8.290 nan 0.000 0.535 107 L N 0.181 121.396 121.223 -0.014 0.000 2.499 107 L HA 0.151 4.491 4.340 0.000 0.000 0.273 107 L C 0.299 177.174 176.870 0.009 0.000 1.195 107 L CA -0.252 54.610 54.840 0.037 0.000 0.882 107 L CB 0.980 43.079 42.059 0.066 0.000 1.133 107 L HN 0.439 nan 8.230 nan 0.000 0.483 108 D N 3.737 124.149 120.400 0.020 0.000 2.558 108 D HA 0.082 4.722 4.640 0.000 0.000 0.221 108 D C 1.027 177.338 176.300 0.019 0.000 1.143 108 D CA -0.022 53.986 54.000 0.014 0.000 1.010 108 D CB 0.340 41.149 40.800 0.016 0.000 1.068 108 D HN 0.399 nan 8.370 nan 0.000 0.511 109 V N 2.384 122.309 119.914 0.019 0.000 2.515 109 V HA -0.161 3.960 4.120 0.000 0.000 0.250 109 V C 2.408 178.516 176.094 0.023 0.000 1.058 109 V CA 1.779 64.094 62.300 0.024 0.000 1.064 109 V CB -0.549 31.290 31.823 0.027 0.000 0.675 109 V HN 0.548 nan 8.190 nan 0.000 0.461 110 A N 0.642 123.474 122.820 0.021 0.000 2.016 110 A HA 0.094 4.414 4.320 0.000 0.000 0.217 110 A C 2.297 179.892 177.584 0.018 0.000 1.162 110 A CA 1.287 53.337 52.037 0.022 0.000 0.662 110 A CB -0.785 18.229 19.000 0.024 0.000 0.812 110 A HN 0.518 nan 8.150 nan 0.000 0.450 111 G N -1.412 107.398 108.800 0.016 0.000 2.598 111 G HA2 0.080 4.040 3.960 0.000 0.000 0.215 111 G HA3 0.080 4.040 3.960 0.000 0.000 0.215 111 G C 0.768 175.677 174.900 0.015 0.000 1.131 111 G CA 0.663 45.772 45.100 0.014 0.000 0.785 111 G HN 0.566 nan 8.290 nan 0.000 0.539 112 Q N -0.419 119.391 119.800 0.017 0.000 2.781 112 Q HA 0.176 4.516 4.340 0.000 0.000 0.316 112 Q C 1.036 177.047 176.000 0.018 0.000 0.768 112 Q CA -0.353 55.460 55.803 0.017 0.000 1.035 112 Q CB 1.323 30.073 28.738 0.019 0.000 1.466 112 Q HN 0.200 nan 8.270 nan 0.000 0.379 113 V N -1.450 118.475 119.914 0.018 0.000 2.307 113 V HA -0.233 3.887 4.120 0.000 0.000 0.245 113 V C 1.600 177.705 176.094 0.017 0.000 1.045 113 V CA 1.871 64.182 62.300 0.019 0.000 1.024 113 V CB -0.252 31.582 31.823 0.018 0.000 0.651 113 V HN 0.461 nan 8.190 nan 0.000 0.449 114 D N 0.679 121.088 120.400 0.015 0.000 2.097 114 D HA -0.199 4.441 4.640 0.000 0.000 0.197 114 D C 2.094 178.402 176.300 0.014 0.000 0.984 114 D CA 1.710 55.717 54.000 0.013 0.000 0.826 114 D CB -0.115 40.691 40.800 0.011 0.000 0.973 114 D HN 0.521 nan 8.370 nan 0.000 0.460 115 K N 0.612 121.021 120.400 0.014 0.000 2.015 115 K HA -0.206 4.114 4.320 0.000 0.000 0.216 115 K C 2.172 178.783 176.600 0.018 0.000 1.052 115 K CA 1.548 57.844 56.287 0.016 0.000 0.937 115 K CB -0.009 32.500 32.500 0.016 0.000 0.719 115 K HN -0.068 nan 8.250 nan 0.000 0.446 116 M N 0.767 120.380 119.600 0.021 0.000 2.149 116 M HA -0.127 4.354 4.480 0.000 0.000 0.261 116 M C 2.212 178.526 176.300 0.023 0.000 1.064 116 M CA 1.781 57.096 55.300 0.025 0.000 1.102 116 M CB -1.511 31.106 32.600 0.029 0.000 1.369 116 M HN 0.233 nan 8.290 nan 0.000 0.408 117 T N 1.758 116.324 114.554 0.019 0.000 2.684 117 T HA -0.118 4.232 4.350 0.000 0.000 0.267 117 T C 2.105 176.814 174.700 0.015 0.000 1.036 117 T CA 1.265 63.375 62.100 0.017 0.000 1.148 117 T CB -0.379 68.497 68.868 0.014 0.000 0.863 117 T HN 0.326 nan 8.240 nan 0.000 0.436 118 L N 0.529 121.760 121.223 0.013 0.000 2.056 118 L HA -0.044 4.296 4.340 0.000 0.000 0.207 118 L C 3.018 179.896 176.870 0.012 0.000 1.078 118 L CA 1.202 56.049 54.840 0.011 0.000 0.749 118 L CB -0.607 41.458 42.059 0.010 0.000 0.901 118 L HN 0.245 nan 8.230 nan 0.000 0.433 119 A N -0.491 122.338 122.820 0.015 0.000 1.929 119 A HA -0.095 4.226 4.320 0.000 0.000 0.216 119 A C 2.313 179.907 177.584 0.017 0.000 1.176 119 A CA 1.334 53.380 52.037 0.016 0.000 0.628 119 A CB -0.670 18.342 19.000 0.019 0.000 0.816 119 A HN 0.170 nan 8.150 nan 0.000 0.444 120 V N 0.107 120.034 119.914 0.021 0.000 2.295 120 V HA -0.183 3.938 4.120 0.000 0.000 0.246 120 V C 2.846 178.950 176.094 0.017 0.000 1.049 120 V CA 1.926 64.241 62.300 0.025 0.000 1.024 120 V CB -1.558 30.284 31.823 0.032 0.000 0.648 120 V HN 0.588 nan 8.190 nan 0.000 0.447 121 G N -0.512 108.296 108.800 0.013 0.000 2.476 121 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 121 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 121 G C 1.750 176.653 174.900 0.004 0.000 1.164 121 G CA 1.122 46.227 45.100 0.008 0.000 0.768 121 G HN 0.412 nan 8.290 nan 0.000 0.560 122 R N -0.298 120.205 120.500 0.004 0.000 2.073 122 R HA 0.055 4.395 4.340 0.000 0.000 0.234 122 R C 2.692 178.990 176.300 -0.004 0.000 1.134 122 R CA 1.191 57.291 56.100 0.000 0.000 0.952 122 R CB -0.345 29.956 30.300 0.002 0.000 0.850 122 R HN 0.404 nan 8.270 nan 0.000 0.433 123 L N -0.318 120.905 121.223 -0.000 0.000 2.093 123 L HA -0.091 4.249 4.340 0.000 0.000 0.208 123 L C 2.602 179.464 176.870 -0.014 0.000 1.085 123 L CA 1.189 56.025 54.840 -0.006 0.000 0.755 123 L CB -0.459 41.602 42.059 0.003 0.000 0.904 123 L HN 0.273 nan 8.230 nan 0.000 0.435 124 A N -0.162 122.655 122.820 -0.006 0.000 1.929 124 A HA -0.181 4.139 4.320 0.000 0.000 0.216 124 A C 1.887 179.461 177.584 -0.017 0.000 1.176 124 A CA 1.573 53.604 52.037 -0.010 0.000 0.628 124 A CB -0.428 18.575 19.000 0.003 0.000 0.816 124 A HN 0.322 nan 8.150 nan 0.000 0.444 125 D N -0.040 120.352 120.400 -0.013 0.000 2.182 125 D HA -0.111 4.530 4.640 0.000 0.000 0.201 125 D C 1.667 177.953 176.300 -0.024 0.000 0.986 125 D CA 1.456 55.447 54.000 -0.016 0.000 0.847 125 D CB -0.277 40.515 40.800 -0.012 0.000 0.942 125 D HN 0.275 nan 8.370 nan 0.000 0.467 126 V N -0.659 119.238 119.914 -0.028 0.000 3.623 126 V HA 0.215 4.335 4.120 0.000 0.000 0.271 126 V C 1.705 177.766 176.094 -0.055 0.000 1.248 126 V CA 0.776 63.053 62.300 -0.039 0.000 1.156 126 V CB -0.215 31.585 31.823 -0.037 0.000 0.870 126 V HN 0.363 nan 8.190 nan 0.000 0.453 127 G N 0.688 109.456 108.800 -0.054 0.000 2.141 127 G HA2 -0.224 3.737 3.960 0.000 0.000 0.231 127 G HA3 -0.224 3.737 3.960 0.000 0.000 0.231 127 G C 0.015 174.855 174.900 -0.099 0.000 0.984 127 G CA -0.015 45.043 45.100 -0.071 0.000 0.660 127 G HN 0.485 nan 8.290 nan 0.000 0.525 128 I N 0.772 121.290 120.570 -0.086 0.000 2.472 128 I HA 0.437 4.608 4.170 0.000 0.000 0.290 128 I C 0.842 176.906 176.117 -0.089 0.000 1.016 128 I CA -0.802 60.434 61.300 -0.106 0.000 1.348 128 I CB 1.208 39.167 38.000 -0.068 0.000 1.417 128 I HN -0.046 nan 8.210 nan 0.000 0.521 129 L N 6.283 127.413 121.223 -0.155 0.000 2.276 129 L HA 0.395 4.736 4.340 0.000 0.000 0.286 129 L C -0.538 176.365 176.870 0.055 0.000 1.061 129 L CA -0.598 54.195 54.840 -0.078 0.000 0.807 129 L CB 1.188 43.095 42.059 -0.253 0.000 1.177 129 L HN 0.292 nan 8.230 nan 0.000 0.429 130 V N 2.276 122.256 119.914 0.109 0.000 2.435 130 V HA 0.447 4.567 4.120 0.000 0.000 0.290 130 V C 0.085 176.282 176.094 0.173 0.000 1.030 130 V CA -0.401 61.968 62.300 0.115 0.000 0.881 130 V CB 1.649 33.521 31.823 0.082 0.000 0.983 130 V HN 0.776 nan 8.190 nan 0.000 0.445 131 S N 4.591 120.373 115.700 0.136 0.000 2.532 131 S HA 0.790 5.261 4.470 0.000 0.000 0.301 131 S C -0.970 173.703 174.600 0.121 0.000 1.083 131 S CA -0.654 57.643 58.200 0.161 0.000 1.025 131 S CB 1.018 64.288 63.200 0.117 0.000 1.056 131 S HN 0.574 nan 8.310 nan 0.000 0.494 132 L N 4.142 125.444 121.223 0.131 0.000 2.313 132 L HA 0.519 4.859 4.340 0.000 0.000 0.283 132 L C -0.697 176.273 176.870 0.168 0.000 1.013 132 L CA -0.715 54.198 54.840 0.122 0.000 0.816 132 L CB 1.429 43.539 42.059 0.085 0.000 1.236 132 L HN 0.721 nan 8.230 nan 0.000 0.419 133 F N 6.188 126.136 119.950 -0.004 0.000 2.404 133 F HA 0.496 5.023 4.527 0.001 0.000 0.359 133 F C 0.111 175.914 175.800 0.006 0.000 1.134 133 F CA -0.656 57.334 58.000 -0.018 0.000 1.160 133 F CB 0.318 39.276 39.000 -0.070 0.000 1.186 133 F HN 0.336 nan 8.300 nan 0.000 0.526 134 I N 1.951 122.337 120.570 -0.307 0.000 3.002 134 I HA 0.527 4.697 4.170 0.000 0.000 0.310 134 I C -0.781 175.181 176.117 -0.257 0.000 1.087 134 I CA -1.222 59.929 61.300 -0.248 0.000 1.017 134 I CB 1.628 39.585 38.000 -0.072 0.000 1.226 134 I HN 0.225 nan 8.210 nan 0.000 0.443 135 D N 2.402 122.709 120.400 -0.154 0.000 2.361 135 D HA 0.198 4.838 4.640 0.000 0.000 0.239 135 D C 0.291 176.571 176.300 -0.034 0.000 1.200 135 D CA -0.050 53.895 54.000 -0.092 0.000 0.915 135 D CB 1.185 41.940 40.800 -0.074 0.000 1.170 135 D HN 0.757 nan 8.370 nan 0.000 0.444 136 A N 1.452 124.264 122.820 -0.012 0.000 3.030 136 A HA 0.084 4.404 4.320 0.000 0.000 0.273 136 A C -0.082 177.542 177.584 0.067 0.000 1.841 136 A CA 0.079 52.138 52.037 0.037 0.000 1.479 136 A CB -0.491 18.529 19.000 0.034 0.000 1.048 136 A HN 0.353 nan 8.150 nan 0.000 0.612 137 D N 0.923 121.376 120.400 0.088 0.000 2.788 137 D HA 0.331 4.971 4.640 0.000 0.000 0.247 137 D C 0.131 176.538 176.300 0.179 0.000 1.236 137 D CA -0.598 53.459 54.000 0.094 0.000 0.898 137 D CB 0.581 41.394 40.800 0.022 0.000 1.401 137 D HN 0.084 nan 8.370 nan 0.000 0.549 138 F N 2.482 122.344 119.950 -0.146 0.000 2.171 138 F HA -0.017 4.510 4.527 0.001 0.000 0.300 138 F C 2.520 178.283 175.800 -0.062 0.000 1.090 138 F CA 0.906 58.759 58.000 -0.245 0.000 1.293 138 F CB -0.411 38.263 39.000 -0.543 0.000 1.013 138 F HN 0.467 nan 8.300 nan 0.000 0.486 139 R N 0.161 120.741 120.500 0.134 0.000 2.092 139 R HA -0.150 4.190 4.340 0.000 0.000 0.231 139 R C 2.077 178.425 176.300 0.079 0.000 1.119 139 R CA 1.266 57.420 56.100 0.090 0.000 0.970 139 R CB -0.114 30.214 30.300 0.047 0.000 0.864 139 R HN 0.222 nan 8.270 nan 0.000 0.440 140 Q N 0.394 120.235 119.800 0.069 0.000 2.123 140 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 140 Q C 2.241 178.277 176.000 0.060 0.000 0.966 140 Q CA 1.167 57.000 55.803 0.049 0.000 0.845 140 Q CB -0.066 28.687 28.738 0.026 0.000 0.907 140 Q HN 0.460 nan 8.270 nan 0.000 0.439 141 I N 1.464 122.088 120.570 0.090 0.000 2.163 141 I HA -0.286 3.884 4.170 0.000 0.000 0.243 141 I C 1.638 177.801 176.117 0.078 0.000 1.085 141 I CA 1.297 62.651 61.300 0.090 0.000 1.347 141 I CB -0.325 37.761 38.000 0.143 0.000 1.044 141 I HN 0.073 nan 8.210 nan 0.000 0.408 142 D N 1.000 121.474 120.400 0.123 0.000 2.182 142 D HA -0.168 4.472 4.640 0.000 0.000 0.201 142 D C 2.187 178.517 176.300 0.050 0.000 0.986 142 D CA 1.501 55.554 54.000 0.088 0.000 0.847 142 D CB -0.164 40.708 40.800 0.120 0.000 0.942 142 D HN 0.401 nan 8.370 nan 0.000 0.467 143 A N 0.921 123.771 122.820 0.051 0.000 1.898 143 A HA 0.031 4.352 4.320 0.000 0.000 0.216 143 A C 2.323 179.925 177.584 0.030 0.000 1.181 143 A CA 1.914 53.973 52.037 0.036 0.000 0.620 143 A CB -0.646 18.374 19.000 0.035 0.000 0.819 143 A HN 0.226 nan 8.150 nan 0.000 0.442 144 A N -0.512 122.326 122.820 0.031 0.000 1.933 144 A HA 0.030 4.351 4.320 0.000 0.000 0.218 144 A C 2.218 179.812 177.584 0.016 0.000 1.175 144 A CA 1.725 53.779 52.037 0.028 0.000 0.628 144 A CB -0.844 18.176 19.000 0.033 0.000 0.814 144 A HN 0.346 nan 8.150 nan 0.000 0.444 145 V N -0.085 119.831 119.914 0.003 0.000 2.261 145 V HA -0.262 3.859 4.120 0.000 0.000 0.246 145 V C 3.085 179.179 176.094 -0.001 0.000 1.047 145 V CA 1.947 64.239 62.300 -0.013 0.000 1.015 145 V CB -1.399 30.402 31.823 -0.036 0.000 0.642 145 V HN 0.622 nan 8.190 nan 0.000 0.446 146 A N 0.285 123.109 122.820 0.007 0.000 1.915 146 A HA -0.284 4.036 4.320 0.000 0.000 0.220 146 A C 2.303 179.894 177.584 0.012 0.000 1.198 146 A CA 2.656 54.699 52.037 0.010 0.000 0.647 146 A CB -0.980 18.029 19.000 0.016 0.000 0.825 146 A HN 0.695 nan 8.150 nan 0.000 0.456 147 A N -2.140 120.690 122.820 0.017 0.000 2.209 147 A HA 0.360 4.680 4.320 0.000 0.000 0.212 147 A C 1.997 179.593 177.584 0.020 0.000 1.158 147 A CA 1.343 53.392 52.037 0.020 0.000 0.742 147 A CB -1.118 17.898 19.000 0.026 0.000 0.790 147 A HN 2.133 nan 8.150 nan 0.000 0.472 148 G N -2.074 106.735 108.800 0.016 0.000 2.148 148 G HA2 0.058 4.018 3.960 0.000 0.000 0.254 148 G HA3 0.058 4.018 3.960 0.000 0.000 0.254 148 G C 0.405 175.323 174.900 0.030 0.000 0.981 148 G CA 0.382 45.492 45.100 0.016 0.000 0.670 148 G HN 1.636 nan 8.290 nan 0.000 0.528 149 A N 0.455 123.300 122.820 0.041 0.000 2.477 149 A HA 0.659 4.979 4.320 0.000 0.000 0.246 149 A C -0.077 177.551 177.584 0.073 0.000 1.078 149 A CA -0.228 51.852 52.037 0.071 0.000 0.770 149 A CB 0.699 19.747 19.000 0.080 0.000 1.011 149 A HN 0.172 nan 8.150 nan 0.000 0.494 150 P HA 0.090 nan 4.420 nan 0.000 0.238 150 P C -0.396 176.942 177.300 0.064 0.000 1.183 150 P CA 0.901 64.066 63.100 0.109 0.000 0.813 150 P CB 0.202 32.018 31.700 0.193 0.000 0.944 151 Y N 0.510 120.828 120.300 0.031 0.000 2.509 151 Y HA 0.526 5.076 4.550 0.001 0.000 0.341 151 Y C 0.886 176.800 175.900 0.022 0.000 1.038 151 Y CA -1.308 56.804 58.100 0.020 0.000 1.089 151 Y CB 1.898 40.385 38.460 0.045 0.000 1.241 151 Y HN -0.237 nan 8.280 nan 0.000 0.468 152 I N -1.312 119.342 120.570 0.139 0.000 3.042 152 I HA 0.700 4.870 4.170 0.000 0.000 0.310 152 I C -1.370 174.829 176.117 0.137 0.000 1.117 152 I CA -1.066 60.306 61.300 0.120 0.000 1.003 152 I CB 2.631 40.667 38.000 0.060 0.000 1.228 152 I HN 0.560 nan 8.210 nan 0.000 0.443 153 E N 3.377 123.670 120.200 0.155 0.000 2.216 153 E HA 0.515 4.866 4.350 0.000 0.000 0.260 153 E C -1.445 175.252 176.600 0.162 0.000 0.880 153 E CA -0.720 55.801 56.400 0.202 0.000 0.765 153 E CB 1.822 31.703 29.700 0.303 0.000 1.174 153 E HN 0.614 nan 8.360 nan 0.000 0.417 154 I N 3.685 124.325 120.570 0.116 0.000 2.441 154 I HA 0.062 4.233 4.170 0.000 0.000 0.287 154 I C 0.538 176.729 176.117 0.124 0.000 1.049 154 I CA -0.184 61.152 61.300 0.060 0.000 1.381 154 I CB 0.573 38.605 38.000 0.053 0.000 1.409 154 I HN 0.544 nan 8.210 nan 0.000 0.523 155 H N 5.258 124.228 119.070 -0.166 0.000 3.082 155 H HA 0.026 4.582 4.556 0.001 0.000 0.275 155 H C 0.937 176.306 175.328 0.067 0.000 1.032 155 H CA -0.319 55.659 56.048 -0.117 0.000 1.477 155 H CB 0.785 30.292 29.762 -0.425 0.000 1.520 155 H HN 0.765 nan 8.280 nan 0.000 0.521 156 T N 0.602 115.453 114.554 0.495 0.000 3.107 156 T HA 0.093 4.444 4.350 0.000 0.000 0.249 156 T C 2.044 176.967 174.700 0.372 0.000 1.096 156 T CA 0.110 62.416 62.100 0.344 0.000 1.012 156 T CB 0.333 69.367 68.868 0.276 0.000 0.977 156 T HN 0.664 nan 8.240 nan 0.000 0.527 157 G N 2.043 111.089 108.800 0.409 0.000 2.491 157 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 157 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 157 G C 1.841 176.792 174.900 0.086 0.000 1.180 157 G CA 0.797 46.068 45.100 0.284 0.000 0.774 157 G HN 0.692 nan 8.290 nan 0.000 0.562 158 A N -0.029 122.752 122.820 -0.066 0.000 1.940 158 A HA -0.095 4.225 4.320 0.000 0.000 0.219 158 A C 2.222 179.837 177.584 0.051 0.000 1.176 158 A CA 1.912 53.931 52.037 -0.030 0.000 0.631 158 A CB -0.684 18.270 19.000 -0.077 0.000 0.814 158 A HN 0.638 nan 8.150 nan 0.000 0.446 159 Y N 0.442 120.743 120.300 0.002 0.000 2.200 159 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 159 Y C 2.542 178.469 175.900 0.046 0.000 1.137 159 Y CA 1.221 59.337 58.100 0.026 0.000 1.163 159 Y CB -0.569 37.913 38.460 0.037 0.000 0.988 159 Y HN 0.288 nan 8.280 nan 0.000 0.518 160 A N 0.333 123.132 122.820 -0.035 0.000 1.917 160 A HA -0.214 4.106 4.320 0.000 0.000 0.219 160 A C 1.690 179.218 177.584 -0.094 0.000 1.182 160 A CA 2.228 54.212 52.037 -0.088 0.000 0.633 160 A CB -0.750 18.319 19.000 0.116 0.000 0.819 160 A HN 0.596 nan 8.150 nan 0.000 0.448 161 D N -0.450 119.929 120.400 -0.035 0.000 2.354 161 D HA 0.299 4.940 4.640 0.000 0.000 0.209 161 D C 0.936 177.209 176.300 -0.045 0.000 1.015 161 D CA 0.718 54.706 54.000 -0.021 0.000 0.867 161 D CB -0.413 40.398 40.800 0.017 0.000 0.933 161 D HN 0.440 nan 8.370 nan 0.000 0.520 162 A N 0.851 123.628 122.820 -0.072 0.000 2.600 162 A HA 0.000 4.320 4.320 0.000 0.000 0.244 162 A C 1.413 178.962 177.584 -0.058 0.000 1.016 162 A CA 0.548 52.546 52.037 -0.064 0.000 0.778 162 A CB 0.174 19.121 19.000 -0.088 0.000 0.920 162 A HN 0.155 nan 8.150 nan 0.000 0.513 163 S N 1.093 116.771 115.700 -0.036 0.000 2.486 163 S HA 0.108 4.579 4.470 0.000 0.000 0.220 163 S C 1.048 175.632 174.600 -0.026 0.000 1.011 163 S CA 0.654 58.837 58.200 -0.028 0.000 0.921 163 S CB -0.190 62.999 63.200 -0.018 0.000 0.785 163 S HN 1.232 nan 8.310 nan 0.000 0.517 164 T N -1.378 113.162 114.554 -0.024 0.000 2.927 164 T HA 0.544 4.895 4.350 0.000 0.000 0.286 164 T C 1.170 175.859 174.700 -0.017 0.000 1.040 164 T CA -0.652 61.437 62.100 -0.018 0.000 1.010 164 T CB 1.241 70.102 68.868 -0.011 0.000 1.177 164 T HN -0.171 nan 8.240 nan 0.000 0.546 165 V N 0.988 120.897 119.914 -0.009 0.000 2.427 165 V HA -0.021 4.100 4.120 0.000 0.000 0.248 165 V C 2.628 178.726 176.094 0.007 0.000 1.051 165 V CA 1.392 63.692 62.300 -0.001 0.000 1.048 165 V CB -1.071 30.754 31.823 0.003 0.000 0.666 165 V HN 0.763 nan 8.190 nan 0.000 0.456 166 L N -0.512 120.713 121.223 0.004 0.000 2.156 166 L HA -0.112 4.228 4.340 0.000 0.000 0.208 166 L C 2.643 179.519 176.870 0.009 0.000 1.095 166 L CA 1.419 56.263 54.840 0.007 0.000 0.770 166 L CB -0.357 41.703 42.059 0.002 0.000 0.914 166 L HN 0.353 nan 8.230 nan 0.000 0.439 167 E N -0.305 119.896 120.200 0.003 0.000 2.017 167 E HA -0.278 4.072 4.350 0.000 0.000 0.193 167 E C 2.256 178.867 176.600 0.018 0.000 0.997 167 E CA 1.152 57.553 56.400 0.003 0.000 0.804 167 E CB -0.080 29.613 29.700 -0.011 0.000 0.757 167 E HN 0.313 nan 8.360 nan 0.000 0.448 168 R N 0.727 121.232 120.500 0.008 0.000 2.112 168 R HA -0.263 4.077 4.340 0.000 0.000 0.242 168 R C 2.460 178.829 176.300 0.116 0.000 1.137 168 R CA 2.125 58.242 56.100 0.028 0.000 0.944 168 R CB -0.132 30.160 30.300 -0.014 0.000 0.857 168 R HN 0.009 nan 8.270 nan 0.000 0.435 169 Q N -0.152 119.694 119.800 0.077 0.000 2.084 169 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 169 Q C 1.783 177.824 176.000 0.068 0.000 0.978 169 Q CA 2.134 57.984 55.803 0.078 0.000 0.844 169 Q CB -0.280 28.487 28.738 0.048 0.000 0.898 169 Q HN 0.444 nan 8.270 nan 0.000 0.426 170 A N 0.272 123.121 122.820 0.049 0.000 1.930 170 A HA -0.139 4.181 4.320 0.000 0.000 0.217 170 A C 1.913 179.525 177.584 0.046 0.000 1.175 170 A CA 1.464 53.520 52.037 0.032 0.000 0.627 170 A CB -0.496 18.512 19.000 0.012 0.000 0.815 170 A HN 0.340 nan 8.150 nan 0.000 0.443 171 E N -0.303 119.945 120.200 0.081 0.000 2.118 171 E HA -0.180 4.171 4.350 0.000 0.000 0.195 171 E C 1.933 178.608 176.600 0.126 0.000 0.992 171 E CA 0.996 57.468 56.400 0.120 0.000 0.804 171 E CB -0.560 29.252 29.700 0.187 0.000 0.741 171 E HN 0.481 nan 8.360 nan 0.000 0.458 172 L N 0.749 122.067 121.223 0.158 0.000 1.976 172 L HA -0.106 4.234 4.340 0.000 0.000 0.209 172 L C 2.371 179.246 176.870 0.008 0.000 1.071 172 L CA 1.771 56.638 54.840 0.044 0.000 0.746 172 L CB -0.878 41.237 42.059 0.093 0.000 0.890 172 L HN 0.130 nan 8.230 nan 0.000 0.432 173 M N -0.972 118.647 119.600 0.031 0.000 2.082 173 M HA -0.312 4.168 4.480 0.000 0.000 0.258 173 M C 2.504 178.816 176.300 0.021 0.000 1.069 173 M CA 2.010 57.323 55.300 0.021 0.000 1.102 173 M CB -0.256 32.355 32.600 0.018 0.000 1.336 173 M HN 0.276 nan 8.290 nan 0.000 0.404 174 R N 0.285 120.796 120.500 0.018 0.000 2.113 174 R HA -0.194 4.146 4.340 0.000 0.000 0.244 174 R C 1.812 178.137 176.300 0.042 0.000 1.142 174 R CA 2.130 58.241 56.100 0.018 0.000 0.953 174 R CB -0.424 29.881 30.300 0.007 0.000 0.860 174 R HN 0.439 nan 8.270 nan 0.000 0.438 175 I N 0.094 120.674 120.570 0.017 0.000 2.252 175 I HA -0.190 3.981 4.170 0.000 0.000 0.245 175 I C 2.522 178.650 176.117 0.019 0.000 1.102 175 I CA 1.142 62.446 61.300 0.006 0.000 1.385 175 I CB -0.361 37.603 38.000 -0.059 0.000 1.064 175 I HN 0.289 nan 8.210 nan 0.000 0.414 176 A N 0.901 123.726 122.820 0.010 0.000 1.883 176 A HA -0.248 4.072 4.320 0.000 0.000 0.217 176 A C 2.340 179.962 177.584 0.065 0.000 1.186 176 A CA 1.798 53.848 52.037 0.021 0.000 0.624 176 A CB -0.511 18.498 19.000 0.015 0.000 0.822 176 A HN 0.304 nan 8.150 nan 0.000 0.444 177 K N -0.544 119.916 120.400 0.100 0.000 2.009 177 K HA -0.116 4.204 4.320 0.000 0.000 0.210 177 K C 2.382 179.148 176.600 0.276 0.000 1.049 177 K CA 1.287 57.691 56.287 0.196 0.000 0.929 177 K CB -0.383 32.231 32.500 0.189 0.000 0.714 177 K HN 0.442 nan 8.250 nan 0.000 0.440 178 A N 1.430 124.406 122.820 0.260 0.000 1.902 178 A HA -0.156 4.164 4.320 0.000 0.000 0.217 178 A C 2.360 179.995 177.584 0.086 0.000 1.181 178 A CA 1.966 54.124 52.037 0.201 0.000 0.623 178 A CB -0.751 18.351 19.000 0.170 0.000 0.818 178 A HN 0.378 nan 8.150 nan 0.000 0.443 179 A N -0.994 121.864 122.820 0.064 0.000 1.883 179 A HA -0.127 4.193 4.320 0.000 0.000 0.217 179 A C 2.337 179.925 177.584 0.006 0.000 1.186 179 A CA 2.443 54.493 52.037 0.023 0.000 0.624 179 A CB -1.390 17.619 19.000 0.014 0.000 0.822 179 A HN 0.432 nan 8.150 nan 0.000 0.444 180 T N -1.646 112.926 114.554 0.031 0.000 2.708 180 T HA -0.174 4.177 4.350 0.000 0.000 0.266 180 T C 1.789 176.478 174.700 -0.018 0.000 1.037 180 T CA 1.717 63.827 62.100 0.016 0.000 1.146 180 T CB -0.466 68.434 68.868 0.053 0.000 0.865 180 T HN 0.549 nan 8.240 nan 0.000 0.435 181 Y N 2.163 122.356 120.300 -0.179 0.000 2.070 181 Y HA -0.143 4.407 4.550 0.001 0.000 0.280 181 Y C 2.577 178.301 175.900 -0.293 0.000 1.148 181 Y CA 1.278 59.162 58.100 -0.360 0.000 1.125 181 Y CB -0.881 37.018 38.460 -0.935 0.000 0.975 181 Y HN 0.177 nan 8.280 nan 0.000 0.492 182 A N 0.577 123.289 122.820 -0.180 0.000 1.917 182 A HA -0.215 4.105 4.320 0.000 0.000 0.219 182 A C 2.433 179.887 177.584 -0.216 0.000 1.182 182 A CA 2.290 54.199 52.037 -0.214 0.000 0.633 182 A CB -1.625 17.321 19.000 -0.090 0.000 0.819 182 A HN 0.679 nan 8.150 nan 0.000 0.448 183 A N -0.523 122.202 122.820 -0.158 0.000 1.877 183 A HA 0.094 4.415 4.320 0.000 0.000 0.216 183 A C 2.467 179.950 177.584 -0.168 0.000 1.186 183 A CA 1.965 53.916 52.037 -0.144 0.000 0.620 183 A CB -1.530 17.414 19.000 -0.094 0.000 0.822 183 A HN 0.893 nan 8.150 nan 0.000 0.443 184 G N -0.682 108.003 108.800 -0.193 0.000 2.499 184 G HA2 -0.232 3.729 3.960 0.000 0.000 0.221 184 G HA3 -0.232 3.729 3.960 0.000 0.000 0.221 184 G C 1.475 176.232 174.900 -0.237 0.000 1.109 184 G CA 1.039 46.021 45.100 -0.197 0.000 0.749 184 G HN 0.544 nan 8.290 nan 0.000 0.568 185 K N -0.143 120.073 120.400 -0.307 0.000 2.404 185 K HA 0.204 4.525 4.320 0.000 0.000 0.194 185 K C 1.670 178.157 176.600 -0.188 0.000 1.023 185 K CA 0.485 56.602 56.287 -0.283 0.000 1.094 185 K CB 0.393 32.666 32.500 -0.378 0.000 0.841 185 K HN 0.355 nan 8.250 nan 0.000 0.523 186 G N 1.372 110.072 108.800 -0.167 0.000 2.194 186 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 186 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 186 G C 0.122 174.926 174.900 -0.160 0.000 0.987 186 G CA -0.316 44.700 45.100 -0.139 0.000 0.635 186 G HN 0.148 nan 8.290 nan 0.000 0.520 187 L N 0.397 121.514 121.223 -0.176 0.000 2.452 187 L HA 0.537 4.877 4.340 0.000 0.000 0.267 187 L C 0.727 177.429 176.870 -0.280 0.000 1.188 187 L CA -0.437 54.282 54.840 -0.201 0.000 0.821 187 L CB 0.649 42.615 42.059 -0.156 0.000 1.102 187 L HN -0.038 nan 8.230 nan 0.000 0.470 188 K N 1.182 121.297 120.400 -0.475 0.000 2.172 188 K HA 0.458 4.779 4.320 0.000 0.000 0.276 188 K C -1.116 175.261 176.600 -0.372 0.000 1.013 188 K CA -0.252 55.651 56.287 -0.640 0.000 0.913 188 K CB 1.500 33.065 32.500 -1.559 0.000 1.055 188 K HN 0.201 nan 8.250 nan 0.000 0.461 189 V N 4.609 124.432 119.914 -0.153 0.000 2.376 189 V HA 0.353 4.474 4.120 0.000 0.000 0.287 189 V C -0.412 175.729 176.094 0.078 0.000 1.015 189 V CA -1.074 61.216 62.300 -0.017 0.000 0.834 189 V CB 1.181 32.994 31.823 -0.017 0.000 1.001 189 V HN 0.693 nan 8.190 nan 0.000 0.428 190 N N 2.525 121.295 118.700 0.116 0.000 2.530 190 N HA 0.913 5.653 4.740 0.000 0.000 0.283 190 N C -0.261 175.305 175.510 0.093 0.000 1.238 190 N CA -0.363 52.754 53.050 0.112 0.000 0.971 190 N CB 2.070 40.624 38.487 0.112 0.000 1.195 190 N HN 0.837 nan 8.380 nan 0.000 0.583 191 A N -1.341 121.529 122.820 0.082 0.000 2.606 191 A HA 0.875 5.195 4.320 0.000 0.000 0.293 191 A C -0.582 177.074 177.584 0.121 0.000 1.082 191 A CA -0.089 52.014 52.037 0.110 0.000 0.685 191 A CB 1.521 20.559 19.000 0.063 0.000 1.284 191 A HN 0.813 nan 8.150 nan 0.000 0.408 192 G N -0.107 108.816 108.800 0.206 0.000 2.328 192 G HA2 0.613 4.573 3.960 0.000 0.000 0.295 192 G HA3 0.613 4.573 3.960 0.000 0.000 0.295 192 G C -1.024 174.087 174.900 0.353 0.000 1.413 192 G CA 0.366 45.582 45.100 0.193 0.000 0.817 192 G HN 2.317 nan 8.290 nan 0.000 0.546 193 H N -1.153 118.002 119.070 0.142 0.000 4.524 193 H HA 0.064 4.620 4.556 0.000 0.000 0.420 193 H C 1.048 176.507 175.328 0.218 0.000 0.993 193 H CA 1.881 58.035 56.048 0.176 0.000 1.111 193 H CB -0.905 28.995 29.762 0.231 0.000 1.667 193 H HN 2.717 nan 8.280 nan 0.000 0.389 194 G N 3.539 112.317 108.800 -0.036 0.000 2.179 194 G HA2 -0.286 3.675 3.960 0.000 0.000 0.260 194 G HA3 -0.286 3.675 3.960 0.000 0.000 0.260 194 G C 0.581 175.550 174.900 0.116 0.000 0.977 194 G CA 0.316 45.470 45.100 0.089 0.000 0.641 194 G HN 0.535 nan 8.290 nan 0.000 0.533 195 L N 0.660 121.941 121.223 0.097 0.000 2.426 195 L HA 0.586 4.926 4.340 0.000 0.000 0.271 195 L C 0.777 177.647 176.870 -0.000 0.000 1.169 195 L CA 0.348 55.237 54.840 0.081 0.000 0.836 195 L CB 1.217 43.306 42.059 0.051 0.000 1.112 195 L HN 0.174 nan 8.230 nan 0.000 0.465 196 T N -0.033 114.516 114.554 -0.008 0.000 2.883 196 T HA 0.269 4.619 4.350 0.000 0.000 0.301 196 T C 0.420 175.055 174.700 -0.108 0.000 1.158 196 T CA -0.444 61.643 62.100 -0.021 0.000 1.007 196 T CB 1.029 69.960 68.868 0.105 0.000 1.186 196 T HN 0.311 nan 8.240 nan 0.000 0.499 197 Y N 0.336 120.562 120.300 -0.124 0.000 2.384 197 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 197 Y C 2.070 177.761 175.900 -0.349 0.000 1.152 197 Y CA 1.550 59.485 58.100 -0.276 0.000 1.258 197 Y CB -0.273 37.933 38.460 -0.424 0.000 0.979 197 Y HN 0.704 nan 8.280 nan 0.000 0.549 198 H N -1.706 117.461 119.070 0.161 0.000 2.622 198 H HA 0.124 4.681 4.556 0.001 0.000 0.269 198 H C 1.125 176.504 175.328 0.086 0.000 0.977 198 H CA 0.616 56.729 56.048 0.108 0.000 1.179 198 H CB 0.079 29.891 29.762 0.083 0.000 1.458 198 H HN 0.507 nan 8.280 nan 0.000 0.531 199 N N -0.306 118.493 118.700 0.165 0.000 2.159 199 N HA -0.004 4.736 4.740 0.000 0.000 0.217 199 N C 0.896 176.547 175.510 0.236 0.000 1.223 199 N CA 0.127 53.292 53.050 0.191 0.000 0.896 199 N CB 0.503 39.059 38.487 0.114 0.000 1.064 199 N HN 0.034 nan 8.380 nan 0.000 0.518 200 V N 1.373 121.357 119.914 0.117 0.000 2.667 200 V HA -0.129 3.991 4.120 0.000 0.000 0.252 200 V C 2.169 178.290 176.094 0.045 0.000 1.065 200 V CA 1.687 64.023 62.300 0.060 0.000 1.083 200 V CB -0.201 31.598 31.823 -0.041 0.000 0.692 200 V HN 0.328 nan 8.190 nan 0.000 0.468 201 Q N -0.075 119.761 119.800 0.060 0.000 2.119 201 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 201 Q C -0.102 175.917 176.000 0.032 0.000 0.972 201 Q CA 1.766 57.592 55.803 0.038 0.000 0.847 201 Q CB -1.148 27.617 28.738 0.045 0.000 0.903 201 Q HN 0.553 nan 8.270 nan 0.000 0.433 202 P HA -0.141 nan 4.420 nan 0.000 0.218 202 P C 1.155 178.418 177.300 -0.061 0.000 1.149 202 P CA 1.022 64.134 63.100 0.021 0.000 0.817 202 P CB 0.010 31.761 31.700 0.085 0.000 0.785 203 I N -0.497 120.012 120.570 -0.102 0.000 2.233 203 I HA -0.124 4.046 4.170 0.000 0.000 0.243 203 I C 2.155 178.232 176.117 -0.065 0.000 1.093 203 I CA 1.442 62.657 61.300 -0.142 0.000 1.380 203 I CB -1.867 36.038 38.000 -0.159 0.000 1.067 203 I HN -0.098 nan 8.210 nan 0.000 0.413 204 A N 0.672 123.469 122.820 -0.037 0.000 2.067 204 A HA 0.039 4.359 4.320 0.000 0.000 0.219 204 A C 2.428 180.000 177.584 -0.020 0.000 1.158 204 A CA 1.431 53.451 52.037 -0.028 0.000 0.661 204 A CB -0.515 18.470 19.000 -0.024 0.000 0.801 204 A HN 0.397 nan 8.150 nan 0.000 0.452 205 A N -0.378 122.433 122.820 -0.016 0.000 2.119 205 A HA 0.295 4.616 4.320 0.000 0.000 0.216 205 A C 0.935 178.513 177.584 -0.011 0.000 1.152 205 A CA -0.042 51.990 52.037 -0.008 0.000 0.708 205 A CB -0.470 18.530 19.000 -0.000 0.000 0.805 205 A HN 0.440 nan 8.150 nan 0.000 0.460 206 L N 1.126 122.336 121.223 -0.021 0.000 2.562 206 L HA 0.074 4.414 4.340 0.000 0.000 0.271 206 L C -1.198 175.667 176.870 -0.009 0.000 1.167 206 L CA -1.257 53.573 54.840 -0.017 0.000 0.917 206 L CB 0.301 42.343 42.059 -0.028 0.000 1.187 206 L HN 0.171 nan 8.230 nan 0.000 0.482 207 P HA -0.151 nan 4.420 nan 0.000 0.220 207 P C 0.779 178.081 177.300 0.003 0.000 1.148 207 P CA 1.161 64.261 63.100 0.000 0.000 0.803 207 P CB 0.341 32.041 31.700 0.001 0.000 0.782 208 E N -1.341 118.860 120.200 0.001 0.000 2.481 208 E HA 0.039 4.390 4.350 0.000 0.000 0.195 208 E C 0.748 177.357 176.600 0.016 0.000 1.047 208 E CA 0.224 56.623 56.400 -0.000 0.000 0.867 208 E CB -0.481 29.211 29.700 -0.013 0.000 0.858 208 E HN 0.167 nan 8.360 nan 0.000 0.513 209 M N 0.756 120.366 119.600 0.017 0.000 2.246 209 M HA 0.005 4.485 4.480 0.000 0.000 0.350 209 M C 0.906 177.243 176.300 0.061 0.000 1.406 209 M CA 0.569 55.886 55.300 0.030 0.000 1.089 209 M CB 0.360 32.962 32.600 0.002 0.000 1.782 209 M HN 0.116 nan 8.290 nan 0.000 0.457 210 H N 2.624 121.685 119.070 -0.015 0.000 2.320 210 H HA 0.186 4.742 4.556 0.000 0.000 0.309 210 H C 0.058 175.390 175.328 0.008 0.000 1.057 210 H CA 1.455 57.504 56.048 0.002 0.000 1.374 210 H CB 0.667 30.435 29.762 0.011 0.000 1.421 210 H HN 0.716 nan 8.280 nan 0.000 0.532 211 E N 0.192 120.354 120.200 -0.064 0.000 2.331 211 E HA 0.303 4.654 4.350 0.000 0.000 0.275 211 E C -1.601 174.967 176.600 -0.053 0.000 0.895 211 E CA -0.697 55.623 56.400 -0.133 0.000 0.753 211 E CB 1.503 31.094 29.700 -0.182 0.000 1.216 211 E HN 0.255 nan 8.360 nan 0.000 0.434 212 L N 3.611 124.795 121.223 -0.065 0.000 2.264 212 L HA 0.412 4.753 4.340 0.000 0.000 0.289 212 L C -0.280 176.557 176.870 -0.055 0.000 1.044 212 L CA -0.939 53.876 54.840 -0.041 0.000 0.807 212 L CB 1.122 43.153 42.059 -0.047 0.000 1.192 212 L HN 0.499 nan 8.230 nan 0.000 0.425 213 N N 5.399 124.075 118.700 -0.040 0.000 2.414 213 N HA 0.517 5.257 4.740 0.000 0.000 0.256 213 N C -0.734 174.745 175.510 -0.053 0.000 1.029 213 N CA -0.080 52.934 53.050 -0.061 0.000 0.948 213 N CB 1.820 40.259 38.487 -0.080 0.000 1.102 213 N HN 0.445 nan 8.380 nan 0.000 0.496 214 I N 0.112 120.642 120.570 -0.066 0.000 2.582 214 I HA 0.415 4.585 4.170 0.000 0.000 0.292 214 I C 1.037 177.121 176.117 -0.055 0.000 1.066 214 I CA -0.594 60.666 61.300 -0.067 0.000 1.053 214 I CB 2.399 40.337 38.000 -0.104 0.000 1.241 214 I HN 0.509 nan 8.210 nan 0.000 0.421 215 G N 1.948 110.732 108.800 -0.025 0.000 2.619 215 G HA2 -0.058 3.903 3.960 0.000 0.000 0.201 215 G HA3 -0.058 3.903 3.960 0.000 0.000 0.201 215 G C 1.133 176.078 174.900 0.074 0.000 1.188 215 G CA 0.284 45.396 45.100 0.021 0.000 0.663 215 G HN 0.631 nan 8.290 nan 0.000 0.757 216 H N 1.451 120.525 119.070 0.007 0.000 2.290 216 H HA 0.106 4.662 4.556 0.000 0.000 0.298 216 H C 2.675 177.995 175.328 -0.013 0.000 1.087 216 H CA 2.568 58.607 56.048 -0.015 0.000 1.291 216 H CB -0.255 29.453 29.762 -0.090 0.000 1.369 216 H HN 0.308 nan 8.280 nan 0.000 0.492 217 A N 0.541 123.326 122.820 -0.059 0.000 1.940 217 A HA -0.130 4.190 4.320 0.000 0.000 0.219 217 A C 2.635 180.252 177.584 0.055 0.000 1.176 217 A CA 1.735 53.746 52.037 -0.043 0.000 0.631 217 A CB -0.831 18.153 19.000 -0.027 0.000 0.814 217 A HN 0.545 nan 8.150 nan 0.000 0.446 218 I N -0.234 120.340 120.570 0.006 0.000 2.233 218 I HA -0.186 3.984 4.170 0.000 0.000 0.243 218 I C 2.041 178.187 176.117 0.049 0.000 1.093 218 I CA 0.789 62.133 61.300 0.074 0.000 1.380 218 I CB -0.220 37.781 38.000 0.002 0.000 1.067 218 I HN 0.227 nan 8.210 nan 0.000 0.413 219 I N 0.917 121.482 120.570 -0.009 0.000 2.315 219 I HA -0.140 4.030 4.170 0.000 0.000 0.248 219 I C 2.682 178.759 176.117 -0.067 0.000 1.117 219 I CA 1.518 62.808 61.300 -0.016 0.000 1.404 219 I CB -2.105 35.907 38.000 0.020 0.000 1.071 219 I HN 0.199 nan 8.210 nan 0.000 0.419 220 G N 0.264 108.961 108.800 -0.171 0.000 2.418 220 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 220 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 220 G C 1.607 176.458 174.900 -0.081 0.000 1.158 220 G CA 0.862 45.848 45.100 -0.189 0.000 0.771 220 G HN 0.375 nan 8.290 nan 0.000 0.545 221 Q N 0.777 120.560 119.800 -0.028 0.000 2.119 221 Q HA 0.163 4.503 4.340 0.000 0.000 0.201 221 Q C 2.614 178.589 176.000 -0.042 0.000 0.972 221 Q CA 1.830 57.601 55.803 -0.054 0.000 0.847 221 Q CB -0.589 28.093 28.738 -0.093 0.000 0.903 221 Q HN 0.349 nan 8.270 nan 0.000 0.433 222 A N 0.038 122.855 122.820 -0.006 0.000 1.908 222 A HA -0.156 4.165 4.320 0.000 0.000 0.218 222 A C 2.178 179.757 177.584 -0.009 0.000 1.181 222 A CA 1.944 53.981 52.037 0.000 0.000 0.627 222 A CB -1.243 17.768 19.000 0.018 0.000 0.818 222 A HN 0.541 nan 8.150 nan 0.000 0.445 223 V N -3.150 116.756 119.914 -0.014 0.000 2.688 223 V HA -0.234 3.886 4.120 0.000 0.000 0.256 223 V C 2.099 178.185 176.094 -0.013 0.000 1.084 223 V CA 1.984 64.280 62.300 -0.007 0.000 1.103 223 V CB -0.893 30.925 31.823 -0.007 0.000 0.688 223 V HN 0.444 nan 8.190 nan 0.000 0.480 224 M N 1.591 121.176 119.600 -0.025 0.000 2.412 224 M HA 0.099 4.579 4.480 0.000 0.000 0.263 224 M C 1.998 178.279 176.300 -0.032 0.000 1.122 224 M CA 2.057 57.339 55.300 -0.030 0.000 1.179 224 M CB -0.843 31.730 32.600 -0.043 0.000 1.335 224 M HN 0.723 nan 8.290 nan 0.000 0.465 225 T N -2.765 111.767 114.554 -0.038 0.000 3.058 225 T HA 0.529 4.879 4.350 0.000 0.000 0.278 225 T C 0.654 175.339 174.700 -0.024 0.000 0.974 225 T CA 0.200 62.278 62.100 -0.037 0.000 0.893 225 T CB 0.489 69.323 68.868 -0.057 0.000 1.138 225 T HN 0.534 nan 8.240 nan 0.000 0.529 226 G N 1.227 110.018 108.800 -0.014 0.000 2.770 226 G HA2 0.051 4.012 3.960 0.000 0.000 0.686 226 G HA3 0.051 4.012 3.960 0.000 0.000 0.686 226 G C -0.096 174.810 174.900 0.009 0.000 1.180 226 G CA -0.350 44.749 45.100 -0.001 0.000 0.767 226 G HN 0.348 nan 8.290 nan 0.000 0.646 227 L N 1.927 123.162 121.223 0.020 0.000 2.131 227 L HA 0.229 4.569 4.340 0.000 0.000 0.210 227 L C 2.923 179.814 176.870 0.034 0.000 1.092 227 L CA 3.579 58.437 54.840 0.031 0.000 0.759 227 L CB -0.701 41.378 42.059 0.034 0.000 0.903 227 L HN 1.395 nan 8.230 nan 0.000 0.435 228 A N -0.809 122.028 122.820 0.028 0.000 1.872 228 A HA 0.002 4.323 4.320 0.000 0.000 0.214 228 A C 2.439 180.040 177.584 0.028 0.000 1.187 228 A CA 1.462 53.516 52.037 0.028 0.000 0.614 228 A CB -1.070 17.944 19.000 0.023 0.000 0.826 228 A HN 0.504 nan 8.150 nan 0.000 0.442 229 A N -0.016 122.814 122.820 0.018 0.000 1.902 229 A HA 0.163 4.483 4.320 0.000 0.000 0.217 229 A C 2.497 180.098 177.584 0.030 0.000 1.181 229 A CA 2.079 54.123 52.037 0.011 0.000 0.623 229 A CB -1.022 17.971 19.000 -0.011 0.000 0.818 229 A HN 1.039 nan 8.150 nan 0.000 0.443 230 A N -0.626 122.218 122.820 0.041 0.000 1.908 230 A HA -0.022 4.299 4.320 0.000 0.000 0.218 230 A C 2.237 179.936 177.584 0.191 0.000 1.181 230 A CA 1.906 54.012 52.037 0.116 0.000 0.627 230 A CB -0.870 18.197 19.000 0.112 0.000 0.818 230 A HN 0.393 nan 8.150 nan 0.000 0.445 231 V N -0.499 119.474 119.914 0.099 0.000 2.379 231 V HA -0.180 3.941 4.120 0.000 0.000 0.245 231 V C 2.716 178.844 176.094 0.057 0.000 1.044 231 V CA 2.341 64.679 62.300 0.064 0.000 1.036 231 V CB -1.148 30.695 31.823 0.034 0.000 0.664 231 V HN 0.599 nan 8.190 nan 0.000 0.453 232 T N -0.270 114.316 114.554 0.054 0.000 2.788 232 T HA -0.187 4.163 4.350 0.000 0.000 0.268 232 T C 1.580 176.317 174.700 0.061 0.000 1.044 232 T CA 1.661 63.786 62.100 0.042 0.000 1.139 232 T CB -0.344 68.541 68.868 0.029 0.000 0.867 232 T HN 0.447 nan 8.240 nan 0.000 0.454 233 D N 0.394 120.857 120.400 0.105 0.000 2.224 233 D HA 0.025 4.665 4.640 0.000 0.000 0.205 233 D C 1.893 178.313 176.300 0.200 0.000 0.965 233 D CA 0.594 54.679 54.000 0.142 0.000 0.852 233 D CB -0.224 40.648 40.800 0.120 0.000 0.947 233 D HN 0.257 nan 8.370 nan 0.000 0.494 234 M N 0.576 120.282 119.600 0.176 0.000 2.160 234 M HA -0.025 4.456 4.480 0.000 0.000 0.264 234 M C 1.754 178.035 176.300 -0.032 0.000 1.073 234 M CA 1.408 56.693 55.300 -0.026 0.000 1.142 234 M CB -0.124 32.353 32.600 -0.206 0.000 1.358 234 M HN -0.324 nan 8.290 nan 0.000 0.422 235 K N -0.100 120.293 120.400 -0.012 0.000 2.074 235 K HA -0.080 4.240 4.320 0.000 0.000 0.209 235 K C 1.720 178.318 176.600 -0.003 0.000 1.048 235 K CA 1.868 58.145 56.287 -0.015 0.000 0.926 235 K CB -0.993 31.502 32.500 -0.008 0.000 0.713 235 K HN 0.319 nan 8.250 nan 0.000 0.444 236 V N 1.016 120.938 119.914 0.015 0.000 2.255 236 V HA -0.272 3.848 4.120 0.000 0.000 0.247 236 V C 2.331 178.434 176.094 0.015 0.000 1.051 236 V CA 1.974 64.284 62.300 0.017 0.000 1.018 236 V CB -0.488 31.351 31.823 0.027 0.000 0.641 236 V HN 0.270 nan 8.190 nan 0.000 0.445 237 L N -1.087 120.149 121.223 0.023 0.000 2.021 237 L HA -0.309 4.031 4.340 0.000 0.000 0.215 237 L C 2.576 179.445 176.870 -0.002 0.000 1.074 237 L CA 2.089 56.938 54.840 0.015 0.000 0.760 237 L CB -0.583 41.485 42.059 0.015 0.000 0.889 237 L HN 0.320 nan 8.230 nan 0.000 0.433 238 M N -1.207 118.383 119.600 -0.017 0.000 2.117 238 M HA -0.216 4.264 4.480 0.000 0.000 0.262 238 M C 2.479 178.770 176.300 -0.014 0.000 1.065 238 M CA 1.673 56.959 55.300 -0.024 0.000 1.114 238 M CB -0.389 32.187 32.600 -0.039 0.000 1.361 238 M HN 0.094 nan 8.290 nan 0.000 0.408 239 R N 0.030 120.525 120.500 -0.010 0.000 2.081 239 R HA -0.165 4.175 4.340 0.000 0.000 0.235 239 R C 2.003 178.304 176.300 0.001 0.000 1.131 239 R CA 1.437 57.534 56.100 -0.005 0.000 0.960 239 R CB -0.109 30.190 30.300 -0.002 0.000 0.856 239 R HN 0.213 nan 8.270 nan 0.000 0.436 240 E N -0.171 120.032 120.200 0.005 0.000 2.268 240 E HA -0.068 4.283 4.350 0.000 0.000 0.195 240 E C 1.544 178.150 176.600 0.010 0.000 0.995 240 E CA 1.020 57.426 56.400 0.010 0.000 0.836 240 E CB 0.053 29.762 29.700 0.015 0.000 0.763 240 E HN 0.377 nan 8.360 nan 0.000 0.491 241 A N 0.296 123.120 122.820 0.007 0.000 1.969 241 A HA -0.076 4.244 4.320 0.000 0.000 0.218 241 A C 1.544 179.130 177.584 0.005 0.000 1.169 241 A CA 0.824 52.865 52.037 0.007 0.000 0.635 241 A CB -0.056 18.946 19.000 0.003 0.000 0.810 241 A HN -0.019 nan 8.150 nan 0.000 0.445 242 R N 0.093 120.594 120.500 0.001 0.000 2.752 242 R HA 0.265 4.606 4.340 0.000 0.000 0.279 242 R C 0.069 176.372 176.300 0.004 0.000 1.212 242 R CA 0.078 56.178 56.100 0.001 0.000 1.169 242 R CB -0.448 29.850 30.300 -0.003 0.000 1.286 242 R HN 0.465 nan 8.270 nan 0.000 0.564 243 R N 0.000 120.504 120.500 0.006 0.000 2.786 243 R HA 0.000 4.340 4.340 0.000 0.000 0.208 243 R CA 0.000 56.104 56.100 0.007 0.000 0.921 243 R CB 0.000 30.305 30.300 0.009 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535