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 1fuu_1_A DATA FIRST_RESID 11 DATA SEQUENCE QIQTNYDKVV YKFDDXELDE NLLRGVFGYG FEEPSAIQQR AIXPIIEGHD DATA SEQUENCE VLAQAQSGTG KTGTFSIAAL QRIDTSVKAP QALXLAPTRE LALQIQKVVX DATA SEQUENCE ALAFHXDIKV HACIGGTSFV EDAEGLRDAQ IVVGTPGRVF DNIQRRRFRT DATA SEQUENCE DKIKXFILDE ADEXLSSGFK EQIYQIFTLL PPTTQVVLLS ATXPNDVLEV DATA SEQUENCE TTKFXRNPVR ILVKK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.011 176.000 0.018 0.000 1.003 11 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 11 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 12 I N 2.116 122.697 120.570 0.018 0.000 2.488 12 I HA 0.459 4.627 4.170 -0.003 0.000 0.299 12 I C -0.438 175.688 176.117 0.016 0.000 0.984 12 I CA -0.310 61.000 61.300 0.017 0.000 1.250 12 I CB 1.453 39.463 38.000 0.016 0.000 1.389 12 I HN 0.401 nan 8.210 nan 0.000 0.488 13 Q N 3.774 123.583 119.800 0.015 0.000 2.327 13 Q HA 0.490 4.829 4.340 -0.003 0.000 0.270 13 Q C -1.227 174.783 176.000 0.017 0.000 1.022 13 Q CA -0.280 55.532 55.803 0.014 0.000 0.773 13 Q CB 1.912 30.658 28.738 0.013 0.000 1.251 13 Q HN 0.792 nan 8.270 nan 0.000 0.457 14 T N 1.570 116.135 114.554 0.020 0.000 2.896 14 T HA 0.375 4.724 4.350 -0.003 0.000 0.297 14 T C -0.285 174.434 174.700 0.032 0.000 1.108 14 T CA -0.551 61.568 62.100 0.031 0.000 1.004 14 T CB 0.960 69.856 68.868 0.047 0.000 1.159 14 T HN 0.791 nan 8.240 nan 0.000 0.499 15 N N 1.306 120.034 118.700 0.046 0.000 2.204 15 N HA 0.112 4.851 4.740 -0.003 0.000 0.219 15 N C 0.272 175.824 175.510 0.070 0.000 1.151 15 N CA -0.200 52.874 53.050 0.040 0.000 0.867 15 N CB -0.130 38.377 38.487 0.035 0.000 1.043 15 N HN 0.578 nan 8.380 nan 0.000 0.516 16 Y N 0.995 121.253 120.300 -0.071 0.000 2.581 16 Y HA 0.279 4.828 4.550 -0.002 0.000 0.271 16 Y C -0.462 175.390 175.900 -0.079 0.000 1.100 16 Y CA -0.292 57.746 58.100 -0.102 0.000 1.281 16 Y CB 0.334 38.709 38.460 -0.143 0.000 1.237 16 Y HN -0.114 nan 8.280 nan 0.000 0.514 17 D N 3.066 123.433 120.400 -0.055 0.000 4.267 17 D HA -0.213 4.425 4.640 -0.003 0.000 0.190 17 D C -0.492 175.646 176.300 -0.270 0.000 1.151 17 D CA 1.119 55.049 54.000 -0.117 0.000 0.948 17 D CB -0.228 40.523 40.800 -0.082 0.000 0.951 17 D HN 0.257 nan 8.370 nan 0.000 0.510 18 K N 1.997 122.256 120.400 -0.235 0.000 2.589 18 K HA 0.219 4.537 4.320 -0.003 0.000 0.298 18 K C -1.764 174.776 176.600 -0.100 0.000 1.136 18 K CA -0.510 55.623 56.287 -0.256 0.000 1.020 18 K CB 0.703 32.860 32.500 -0.572 0.000 1.345 18 K HN 0.029 nan 8.250 nan 0.000 0.478 19 V N 2.934 122.758 119.914 -0.149 0.000 2.815 19 V HA 0.667 4.785 4.120 -0.003 0.000 0.314 19 V C -0.342 175.533 176.094 -0.365 0.000 1.064 19 V CA -0.932 61.205 62.300 -0.271 0.000 0.952 19 V CB 2.151 33.730 31.823 -0.406 0.000 1.020 19 V HN 0.428 nan 8.190 nan 0.000 0.439 20 V N 2.893 122.547 119.914 -0.432 0.000 2.638 20 V HA 0.363 4.481 4.120 -0.003 0.000 0.306 20 V C -0.646 175.175 176.094 -0.456 0.000 1.052 20 V CA -0.373 61.729 62.300 -0.330 0.000 0.885 20 V CB 1.625 33.355 31.823 -0.155 0.000 0.999 20 V HN 0.851 nan 8.190 nan 0.000 0.424 21 Y N 2.029 122.273 120.300 -0.093 0.000 2.478 21 Y HA 0.362 4.911 4.550 -0.002 0.000 0.261 21 Y C 0.962 176.756 175.900 -0.177 0.000 1.127 21 Y CA -0.068 57.959 58.100 -0.121 0.000 1.288 21 Y CB 0.651 39.071 38.460 -0.068 0.000 1.084 21 Y HN 0.354 nan 8.280 nan 0.000 0.530 22 K N -0.696 119.675 120.400 -0.049 0.000 2.443 22 K HA 0.278 4.596 4.320 -0.003 0.000 0.251 22 K C -0.330 176.185 176.600 -0.141 0.000 0.972 22 K CA -0.825 55.413 56.287 -0.082 0.000 0.833 22 K CB 1.088 33.635 32.500 0.078 0.000 1.317 22 K HN -0.028 nan 8.250 nan 0.000 0.441 23 F N 0.841 120.853 119.950 0.103 0.000 2.407 23 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 23 F C 1.188 177.007 175.800 0.032 0.000 1.097 23 F CA 0.830 58.827 58.000 -0.006 0.000 1.422 23 F CB 0.129 39.025 39.000 -0.172 0.000 1.067 23 F HN 0.554 nan 8.300 nan 0.000 0.539 24 D N -0.453 120.118 120.400 0.285 0.000 2.178 24 D HA -0.116 4.523 4.640 -0.003 0.000 0.201 24 D C 0.690 177.067 176.300 0.129 0.000 0.980 24 D CA 1.055 55.186 54.000 0.218 0.000 0.842 24 D CB -0.292 40.636 40.800 0.212 0.000 0.948 24 D HN 0.180 nan 8.370 nan 0.000 0.472 28 L N 1.396 122.634 121.223 0.025 0.000 2.375 28 L HA 0.312 4.651 4.340 -0.003 0.000 0.271 28 L C 0.679 177.550 176.870 0.002 0.000 1.107 28 L CA -0.166 54.675 54.840 0.002 0.000 0.806 28 L CB 0.189 42.231 42.059 -0.029 0.000 1.146 28 L HN 0.264 nan 8.230 nan 0.000 0.447 29 D N 0.835 121.234 120.400 -0.002 0.000 2.506 29 D HA -0.070 4.568 4.640 -0.003 0.000 0.234 29 D C 1.306 177.605 176.300 -0.002 0.000 1.143 29 D CA 0.287 54.289 54.000 0.003 0.000 0.871 29 D CB 0.916 41.717 40.800 0.003 0.000 1.190 29 D HN 0.682 nan 8.370 nan 0.000 0.459 30 E N 2.803 123.007 120.200 0.006 0.000 2.097 30 E HA -0.355 3.994 4.350 -0.003 0.000 0.196 30 E C 1.143 177.736 176.600 -0.011 0.000 1.000 30 E CA 1.135 57.538 56.400 0.005 0.000 0.804 30 E CB -0.325 29.381 29.700 0.010 0.000 0.740 30 E HN 0.418 nan 8.360 nan 0.000 0.454 31 N N 0.811 119.510 118.700 -0.003 0.000 2.120 31 N HA -0.130 4.608 4.740 -0.003 0.000 0.188 31 N C 1.925 177.455 175.510 0.033 0.000 1.024 31 N CA 1.109 54.167 53.050 0.014 0.000 0.852 31 N CB -0.374 38.143 38.487 0.050 0.000 1.003 31 N HN 0.209 nan 8.380 nan 0.000 0.424 32 L N 1.047 122.274 121.223 0.007 0.000 2.017 32 L HA -0.064 4.275 4.340 -0.003 0.000 0.208 32 L C 2.072 178.893 176.870 -0.081 0.000 1.073 32 L CA 1.288 56.117 54.840 -0.018 0.000 0.745 32 L CB -0.885 41.150 42.059 -0.041 0.000 0.894 32 L HN 0.085 nan 8.230 nan 0.000 0.432 33 L N -0.400 120.757 121.223 -0.110 0.000 2.046 33 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 33 L C 2.694 179.444 176.870 -0.200 0.000 1.077 33 L CA 1.757 56.458 54.840 -0.231 0.000 0.747 33 L CB -0.686 41.298 42.059 -0.126 0.000 0.896 33 L HN 0.280 nan 8.230 nan 0.000 0.432 34 R N -0.182 120.286 120.500 -0.053 0.000 2.081 34 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 34 R C 2.210 178.567 176.300 0.095 0.000 1.131 34 R CA 1.515 57.600 56.100 -0.025 0.000 0.960 34 R CB -1.169 28.945 30.300 -0.311 0.000 0.856 34 R HN 0.507 nan 8.270 nan 0.000 0.436 35 G N -0.840 108.056 108.800 0.161 0.000 2.408 35 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.217 35 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.217 35 G C 1.386 176.349 174.900 0.105 0.000 1.150 35 G CA 0.906 46.158 45.100 0.253 0.000 0.776 35 G HN 0.222 nan 8.290 nan 0.000 0.542 36 V N 0.668 120.521 119.914 -0.102 0.000 2.237 36 V HA -0.137 3.982 4.120 -0.003 0.000 0.245 36 V C 2.520 178.591 176.094 -0.039 0.000 1.046 36 V CA 1.738 63.905 62.300 -0.222 0.000 1.007 36 V CB -0.753 30.609 31.823 -0.769 0.000 0.638 36 V HN 0.285 nan 8.190 nan 0.000 0.445 37 F N 1.602 121.580 119.950 0.047 0.000 2.134 37 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 37 F C 2.482 178.336 175.800 0.091 0.000 1.097 37 F CA 1.204 59.257 58.000 0.087 0.000 1.264 37 F CB -1.663 37.380 39.000 0.072 0.000 1.001 37 F HN 0.199 nan 8.300 nan 0.000 0.479 38 G N -1.646 107.328 108.800 0.289 0.000 2.450 38 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.220 38 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.220 38 G C 1.599 176.576 174.900 0.127 0.000 1.130 38 G CA 0.788 46.022 45.100 0.222 0.000 0.760 38 G HN 0.482 nan 8.290 nan 0.000 0.557 39 Y N 0.823 121.120 120.300 -0.004 0.000 2.561 39 Y HA 0.275 4.824 4.550 -0.002 0.000 0.291 39 Y C 2.041 177.818 175.900 -0.206 0.000 1.141 39 Y CA 0.968 58.990 58.100 -0.129 0.000 1.303 39 Y CB 0.343 38.711 38.460 -0.153 0.000 1.015 39 Y HN 0.303 nan 8.280 nan 0.000 0.547 40 G N -1.081 107.650 108.800 -0.115 0.000 2.211 40 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.201 40 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.201 40 G C 0.111 175.001 174.900 -0.017 0.000 0.997 40 G CA -0.313 44.685 45.100 -0.170 0.000 0.652 40 G HN 0.213 nan 8.290 nan 0.000 0.500 41 F N 1.057 121.093 119.950 0.143 0.000 2.538 41 F HA 0.487 5.013 4.527 -0.003 0.000 0.371 41 F C 1.473 177.466 175.800 0.322 0.000 1.087 41 F CA 0.432 58.543 58.000 0.185 0.000 1.250 41 F CB 1.175 40.172 39.000 -0.004 0.000 1.110 41 F HN 0.168 nan 8.300 nan 0.000 0.570 42 E N 1.367 121.922 120.200 0.592 0.000 2.176 42 E HA 0.024 4.373 4.350 -0.003 0.000 0.194 42 E C -0.286 176.668 176.600 0.591 0.000 0.947 42 E CA 0.286 56.990 56.400 0.506 0.000 0.960 42 E CB 0.277 30.144 29.700 0.279 0.000 1.002 42 E HN 0.557 nan 8.360 nan 0.000 0.479 43 E N 0.753 121.193 120.200 0.400 0.000 2.256 43 E HA 0.403 4.751 4.350 -0.003 0.000 0.267 43 E C -2.666 173.936 176.600 0.004 0.000 0.892 43 E CA -2.739 53.751 56.400 0.150 0.000 0.775 43 E CB 1.033 30.787 29.700 0.089 0.000 1.207 43 E HN -0.137 nan 8.360 nan 0.000 0.420 44 P HA -0.008 nan 4.420 nan 0.000 0.262 44 P C -0.121 177.122 177.300 -0.095 0.000 1.182 44 P CA 0.313 63.166 63.100 -0.411 0.000 0.761 44 P CB 0.490 31.811 31.700 -0.633 0.000 0.795 45 S N 2.333 118.029 115.700 -0.006 0.000 2.655 45 S HA 0.448 4.916 4.470 -0.003 0.000 0.265 45 S C 1.572 176.171 174.600 -0.002 0.000 1.240 45 S CA -0.092 58.129 58.200 0.035 0.000 0.986 45 S CB 0.537 63.783 63.200 0.078 0.000 0.985 45 S HN 0.444 nan 8.310 nan 0.000 0.562 46 A N 0.895 123.726 122.820 0.018 0.000 1.903 46 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 46 A C 2.087 179.662 177.584 -0.015 0.000 1.191 46 A CA 1.793 53.833 52.037 0.005 0.000 0.638 46 A CB -1.056 17.958 19.000 0.023 0.000 0.823 46 A HN 0.782 nan 8.150 nan 0.000 0.451 47 I N -0.205 120.364 120.570 -0.002 0.000 2.353 47 I HA -0.202 3.966 4.170 -0.003 0.000 0.248 47 I C 2.561 178.660 176.117 -0.030 0.000 1.119 47 I CA 1.319 62.615 61.300 -0.007 0.000 1.417 47 I CB -1.654 36.355 38.000 0.014 0.000 1.078 47 I HN 0.503 nan 8.210 nan 0.000 0.421 48 Q N 0.401 120.176 119.800 -0.041 0.000 2.124 48 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 48 Q C 2.073 178.009 176.000 -0.107 0.000 0.977 48 Q CA 1.193 56.956 55.803 -0.067 0.000 0.850 48 Q CB -0.214 28.483 28.738 -0.069 0.000 0.901 48 Q HN 0.609 nan 8.270 nan 0.000 0.429 49 Q N -0.045 119.673 119.800 -0.137 0.000 2.291 49 Q HA -0.120 4.219 4.340 -0.003 0.000 0.206 49 Q C 1.717 177.626 176.000 -0.152 0.000 0.976 49 Q CA 0.915 56.597 55.803 -0.201 0.000 0.875 49 Q CB 0.059 28.651 28.738 -0.242 0.000 0.927 49 Q HN 0.184 nan 8.270 nan 0.000 0.450 50 R N -1.202 119.247 120.500 -0.085 0.000 2.342 50 R HA 0.199 4.537 4.340 -0.003 0.000 0.204 50 R C 1.703 177.974 176.300 -0.047 0.000 0.882 50 R CA 0.699 56.779 56.100 -0.033 0.000 1.041 50 R CB 0.309 30.602 30.300 -0.011 0.000 1.188 50 R HN 0.141 nan 8.270 nan 0.000 0.598 51 A N 0.796 123.580 122.820 -0.061 0.000 1.943 51 A HA 0.210 4.528 4.320 -0.003 0.000 0.213 51 A C 1.049 178.586 177.584 -0.079 0.000 1.181 51 A CA 0.162 52.153 52.037 -0.077 0.000 0.653 51 A CB -0.130 18.850 19.000 -0.033 0.000 0.833 51 A HN 0.120 nan 8.150 nan 0.000 0.451 55 I N 0.967 121.490 120.570 -0.078 0.000 2.127 55 I HA -0.192 3.977 4.170 -0.003 0.000 0.241 55 I C 2.496 178.626 176.117 0.022 0.000 1.075 55 I CA 1.429 62.724 61.300 -0.007 0.000 1.334 55 I CB -0.309 37.694 38.000 0.005 0.000 1.040 55 I HN -0.048 nan 8.210 nan 0.000 0.405 56 I N 0.705 121.285 120.570 0.018 0.000 2.194 56 I HA -0.314 3.855 4.170 -0.003 0.000 0.246 56 I C 2.308 178.449 176.117 0.039 0.000 1.093 56 I CA 1.633 62.949 61.300 0.028 0.000 1.355 56 I CB -0.393 37.623 38.000 0.026 0.000 1.046 56 I HN 0.268 nan 8.210 nan 0.000 0.413 57 E N 0.139 120.380 120.200 0.069 0.000 2.401 57 E HA -0.115 4.233 4.350 -0.003 0.000 0.199 57 E C 1.496 178.098 176.600 0.004 0.000 1.023 57 E CA 0.778 57.230 56.400 0.086 0.000 0.859 57 E CB 0.006 29.837 29.700 0.219 0.000 0.780 57 E HN 0.669 nan 8.360 nan 0.000 0.523 58 G N 0.396 109.201 108.800 0.008 0.000 2.184 58 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.206 58 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.206 58 G C -0.273 174.580 174.900 -0.079 0.000 0.995 58 G CA -0.120 44.948 45.100 -0.053 0.000 0.651 58 G HN 0.329 nan 8.290 nan 0.000 0.511 59 H N 1.542 120.596 119.070 -0.026 0.000 2.732 59 H HA 0.437 4.991 4.556 -0.003 0.000 0.351 59 H C 0.015 175.329 175.328 -0.025 0.000 1.090 59 H CA 0.181 56.212 56.048 -0.029 0.000 1.431 59 H CB 0.590 30.308 29.762 -0.072 0.000 1.447 59 H HN 0.103 nan 8.280 nan 0.000 0.582 60 D N 1.794 122.265 120.400 0.118 0.000 2.425 60 D HA 0.150 4.788 4.640 -0.003 0.000 0.247 60 D C -0.478 175.856 176.300 0.057 0.000 1.147 60 D CA 0.089 54.136 54.000 0.079 0.000 0.879 60 D CB 0.852 41.699 40.800 0.077 0.000 1.179 60 D HN 0.112 nan 8.370 nan 0.000 0.456 61 V N 3.036 122.963 119.914 0.022 0.000 2.656 61 V HA 0.368 4.487 4.120 -0.003 0.000 0.307 61 V C -0.476 175.609 176.094 -0.014 0.000 1.051 61 V CA -0.987 61.303 62.300 -0.015 0.000 0.893 61 V CB 2.046 33.841 31.823 -0.047 0.000 0.999 61 V HN 0.301 nan 8.190 nan 0.000 0.426 62 L N 4.426 125.640 121.223 -0.014 0.000 2.319 62 L HA 0.935 5.273 4.340 -0.003 0.000 0.281 62 L C -0.104 176.761 176.870 -0.009 0.000 1.005 62 L CA -0.130 54.706 54.840 -0.007 0.000 0.828 62 L CB 1.132 43.193 42.059 0.003 0.000 1.227 62 L HN 0.807 nan 8.230 nan 0.000 0.415 63 A N 4.526 127.343 122.820 -0.004 0.000 2.343 63 A HA 0.560 4.878 4.320 -0.003 0.000 0.308 63 A C -0.870 176.723 177.584 0.016 0.000 1.092 63 A CA -0.573 51.467 52.037 0.005 0.000 0.751 63 A CB 1.192 20.198 19.000 0.010 0.000 1.203 63 A HN 0.711 nan 8.150 nan 0.000 0.452 64 Q N 1.838 121.649 119.800 0.018 0.000 2.389 64 Q HA 0.576 4.914 4.340 -0.003 0.000 0.244 64 Q C -0.438 175.581 176.000 0.031 0.000 1.056 64 Q CA -0.058 55.759 55.803 0.023 0.000 0.908 64 Q CB 0.480 29.230 28.738 0.021 0.000 1.273 64 Q HN 0.975 nan 8.270 nan 0.000 0.471 65 A N 3.858 126.702 122.820 0.040 0.000 2.422 65 A HA 0.521 4.839 4.320 -0.003 0.000 0.302 65 A C -1.230 176.387 177.584 0.055 0.000 1.041 65 A CA -0.816 51.252 52.037 0.050 0.000 0.708 65 A CB 1.773 20.812 19.000 0.065 0.000 1.257 65 A HN 0.672 nan 8.150 nan 0.000 0.414 66 Q N 0.647 120.478 119.800 0.053 0.000 2.312 66 Q HA 0.503 4.842 4.340 -0.003 0.000 0.236 66 Q C 0.436 176.474 176.000 0.064 0.000 0.965 66 Q CA 0.277 56.111 55.803 0.053 0.000 0.894 66 Q CB 0.861 29.626 28.738 0.046 0.000 1.225 66 Q HN 0.760 nan 8.270 nan 0.000 0.478 67 S N 0.055 115.792 115.700 0.062 0.000 2.566 67 S HA 0.521 4.990 4.470 -0.003 0.000 0.280 67 S C 0.109 174.750 174.600 0.068 0.000 1.343 67 S CA 0.432 58.674 58.200 0.070 0.000 1.036 67 S CB 0.111 63.346 63.200 0.060 0.000 0.866 67 S HN 0.759 nan 8.310 nan 0.000 0.526 68 G N 0.557 109.402 108.800 0.075 0.000 2.352 68 G HA2 0.165 4.123 3.960 -0.003 0.000 0.305 68 G HA3 0.165 4.123 3.960 -0.003 0.000 0.305 68 G C 0.192 175.144 174.900 0.086 0.000 1.537 68 G CA -0.171 44.974 45.100 0.076 0.000 0.959 68 G HN 0.483 nan 8.290 nan 0.000 0.668 69 T N -0.011 114.606 114.554 0.104 0.000 2.881 69 T HA 0.002 4.350 4.350 -0.003 0.000 0.270 69 T C 2.471 177.321 174.700 0.251 0.000 1.068 69 T CA 3.050 65.240 62.100 0.149 0.000 1.131 69 T CB -0.661 68.290 68.868 0.139 0.000 0.871 69 T HN 1.202 nan 8.240 nan 0.000 0.479 70 G N 0.911 109.844 108.800 0.223 0.000 2.404 70 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.215 70 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.215 70 G C 1.562 176.503 174.900 0.069 0.000 1.174 70 G CA 1.045 46.270 45.100 0.208 0.000 0.780 70 G HN 0.496 nan 8.290 nan 0.000 0.537 71 K N -0.121 120.312 120.400 0.055 0.000 2.025 71 K HA -0.085 4.234 4.320 -0.003 0.000 0.207 71 K C 2.576 179.099 176.600 -0.128 0.000 1.049 71 K CA 1.714 58.020 56.287 0.033 0.000 0.933 71 K CB -0.414 32.148 32.500 0.104 0.000 0.714 71 K HN 0.258 nan 8.250 nan 0.000 0.438 72 T N 0.250 114.694 114.554 -0.183 0.000 2.684 72 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 72 T C 1.821 176.091 174.700 -0.715 0.000 1.036 72 T CA 1.548 63.296 62.100 -0.587 0.000 1.148 72 T CB -0.731 68.000 68.868 -0.228 0.000 0.863 72 T HN 0.549 nan 8.240 nan 0.000 0.436 73 G N 0.987 109.636 108.800 -0.253 0.000 2.469 73 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 73 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 73 G C 1.689 176.371 174.900 -0.364 0.000 1.136 73 G CA 1.567 46.535 45.100 -0.221 0.000 0.759 73 G HN 0.456 nan 8.290 nan 0.000 0.562 74 T N 1.523 115.893 114.554 -0.307 0.000 2.595 74 T HA -0.189 4.160 4.350 -0.003 0.000 0.264 74 T C 2.030 176.650 174.700 -0.134 0.000 1.058 74 T CA 1.808 63.799 62.100 -0.181 0.000 1.166 74 T CB -0.429 68.403 68.868 -0.059 0.000 0.863 74 T HN 0.530 nan 8.240 nan 0.000 0.415 75 F N 1.245 121.168 119.950 -0.046 0.000 2.456 75 F HA 0.287 4.813 4.527 -0.002 0.000 0.298 75 F C 2.314 178.086 175.800 -0.046 0.000 1.104 75 F CA 0.083 58.056 58.000 -0.045 0.000 1.435 75 F CB -1.026 37.948 39.000 -0.044 0.000 1.078 75 F HN -0.020 nan 8.300 nan 0.000 0.546 76 S N 1.660 117.142 115.700 -0.364 0.000 2.345 76 S HA -0.054 4.415 4.470 -0.003 0.000 0.220 76 S C 2.110 176.639 174.600 -0.118 0.000 1.031 76 S CA 1.471 59.555 58.200 -0.194 0.000 0.996 76 S CB -0.549 62.456 63.200 -0.325 0.000 0.882 76 S HN 0.416 nan 8.310 nan 0.000 0.445 77 I N 1.778 122.245 120.570 -0.171 0.000 2.226 77 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 77 I C 2.712 178.788 176.117 -0.069 0.000 1.100 77 I CA 1.144 62.358 61.300 -0.143 0.000 1.374 77 I CB -0.502 37.371 38.000 -0.211 0.000 1.057 77 I HN 0.269 nan 8.210 nan 0.000 0.413 78 A N 0.764 123.562 122.820 -0.037 0.000 1.858 78 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 78 A C 2.564 180.160 177.584 0.020 0.000 1.190 78 A CA 1.910 53.948 52.037 0.002 0.000 0.617 78 A CB -1.004 18.009 19.000 0.023 0.000 0.827 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 A N -0.455 122.393 122.820 0.047 0.000 1.948 79 A HA -0.111 4.208 4.320 -0.003 0.000 0.220 79 A C 2.180 179.782 177.584 0.030 0.000 1.177 79 A CA 1.648 53.718 52.037 0.056 0.000 0.636 79 A CB -0.633 18.427 19.000 0.099 0.000 0.815 79 A HN 0.490 nan 8.150 nan 0.000 0.449 80 L N -1.288 119.940 121.223 0.008 0.000 2.141 80 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 80 L C 2.805 179.674 176.870 -0.001 0.000 1.094 80 L CA 1.522 56.361 54.840 -0.002 0.000 0.763 80 L CB -0.308 41.737 42.059 -0.023 0.000 0.908 80 L HN 0.474 nan 8.230 nan 0.000 0.437 81 Q N 0.051 119.848 119.800 -0.004 0.000 2.167 81 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 81 Q C 2.136 178.142 176.000 0.009 0.000 0.970 81 Q CA 1.437 57.240 55.803 -0.000 0.000 0.855 81 Q CB 0.063 28.800 28.738 -0.002 0.000 0.911 81 Q HN 0.167 nan 8.270 nan 0.000 0.438 82 R N -0.160 120.349 120.500 0.015 0.000 2.240 82 R HA 0.106 4.444 4.340 -0.003 0.000 0.203 82 R C 0.209 176.520 176.300 0.020 0.000 1.011 82 R CA -0.002 56.109 56.100 0.019 0.000 1.007 82 R CB -0.068 30.247 30.300 0.025 0.000 0.911 82 R HN 0.265 nan 8.270 nan 0.000 0.468 83 I N 2.278 122.859 120.570 0.019 0.000 2.752 83 I HA -0.082 4.086 4.170 -0.003 0.000 0.287 83 I C 0.506 176.631 176.117 0.014 0.000 1.188 83 I CA -0.050 61.261 61.300 0.019 0.000 1.427 83 I CB 0.181 38.192 38.000 0.017 0.000 1.365 83 I HN -0.112 nan 8.210 nan 0.000 0.585 84 D N 4.971 125.379 120.400 0.014 0.000 2.412 84 D HA 0.148 4.787 4.640 -0.003 0.000 0.224 84 D C 1.034 177.339 176.300 0.009 0.000 1.093 84 D CA -0.296 53.711 54.000 0.011 0.000 0.850 84 D CB 1.179 41.986 40.800 0.011 0.000 1.046 84 D HN 0.496 nan 8.370 nan 0.000 0.507 85 T N 1.735 116.293 114.554 0.007 0.000 2.685 85 T HA -0.234 4.114 4.350 -0.003 0.000 0.268 85 T C 1.918 176.620 174.700 0.003 0.000 1.034 85 T CA 2.185 64.287 62.100 0.004 0.000 1.149 85 T CB -0.133 68.736 68.868 0.003 0.000 0.860 85 T HN 0.588 nan 8.240 nan 0.000 0.449 86 S N 0.750 116.452 115.700 0.003 0.000 2.399 86 S HA -0.033 4.436 4.470 -0.003 0.000 0.231 86 S C 0.948 175.550 174.600 0.003 0.000 1.022 86 S CA 0.275 58.477 58.200 0.002 0.000 0.983 86 S CB -0.634 62.568 63.200 0.003 0.000 0.803 86 S HN 0.267 nan 8.310 nan 0.000 0.480 87 V N 3.098 123.016 119.914 0.005 0.000 2.455 87 V HA 0.272 4.391 4.120 -0.003 0.000 0.273 87 V C 0.276 176.374 176.094 0.007 0.000 1.045 87 V CA -0.303 62.002 62.300 0.007 0.000 0.976 87 V CB 1.080 32.910 31.823 0.011 0.000 0.993 87 V HN 0.323 nan 8.190 nan 0.000 0.475 88 K N 4.228 124.630 120.400 0.004 0.000 3.129 88 K HA 0.643 4.961 4.320 -0.003 0.000 0.224 88 K C -0.148 176.454 176.600 0.003 0.000 1.249 88 K CA 0.100 56.388 56.287 0.001 0.000 1.177 88 K CB 1.189 33.687 32.500 -0.003 0.000 1.393 88 K HN 0.709 nan 8.250 nan 0.000 0.459 89 A N 0.948 123.775 122.820 0.013 0.000 2.556 89 A HA 0.636 4.955 4.320 -0.003 0.000 0.294 89 A C -2.900 174.709 177.584 0.043 0.000 1.091 89 A CA -1.780 50.272 52.037 0.026 0.000 0.704 89 A CB 1.336 20.354 19.000 0.030 0.000 1.300 89 A HN -0.052 nan 8.150 nan 0.000 0.406 90 P HA 0.087 nan 4.420 nan 0.000 0.260 90 P C -0.132 177.235 177.300 0.110 0.000 1.185 90 P CA 0.799 63.966 63.100 0.112 0.000 0.763 90 P CB 0.391 32.256 31.700 0.275 0.000 0.776 91 Q N 2.264 122.112 119.800 0.080 0.000 2.391 91 Q HA 0.319 4.657 4.340 -0.003 0.000 0.243 91 Q C 0.266 176.313 176.000 0.078 0.000 0.874 91 Q CA 0.114 55.957 55.803 0.066 0.000 0.950 91 Q CB 0.714 29.479 28.738 0.045 0.000 1.103 91 Q HN 0.469 nan 8.270 nan 0.000 0.544 92 A N 0.962 123.835 122.820 0.088 0.000 2.393 92 A HA 0.646 4.964 4.320 -0.003 0.000 0.306 92 A C -1.448 176.211 177.584 0.124 0.000 1.050 92 A CA -0.485 51.611 52.037 0.099 0.000 0.724 92 A CB 1.320 20.367 19.000 0.079 0.000 1.248 92 A HN 0.160 nan 8.150 nan 0.000 0.424 96 A N 2.359 125.097 122.820 -0.136 0.000 2.469 96 A HA 0.937 5.255 4.320 -0.003 0.000 0.299 96 A C -2.464 175.066 177.584 -0.090 0.000 1.098 96 A CA -1.410 50.574 52.037 -0.089 0.000 0.737 96 A CB 1.724 20.703 19.000 -0.035 0.000 1.312 96 A HN 0.508 nan 8.150 nan 0.000 0.414 97 P HA -0.004 nan 4.420 nan 0.000 0.222 97 P C 0.507 177.878 177.300 0.118 0.000 1.147 97 P CA 1.994 65.147 63.100 0.088 0.000 0.790 97 P CB 0.079 31.851 31.700 0.119 0.000 0.780 98 T N -5.717 108.869 114.554 0.053 0.000 2.868 98 T HA 0.404 4.753 4.350 -0.003 0.000 0.306 98 T C 0.837 175.550 174.700 0.021 0.000 1.224 98 T CA -0.995 61.141 62.100 0.060 0.000 1.012 98 T CB 1.709 70.617 68.868 0.067 0.000 1.221 98 T HN -0.234 nan 8.240 nan 0.000 0.499 99 R N 0.418 120.932 120.500 0.022 0.000 2.096 99 R HA -0.132 4.206 4.340 -0.003 0.000 0.240 99 R C 2.339 178.639 176.300 -0.000 0.000 1.139 99 R CA 1.833 57.935 56.100 0.002 0.000 0.952 99 R CB -0.399 29.905 30.300 0.007 0.000 0.854 99 R HN 0.816 nan 8.270 nan 0.000 0.436 100 E N 1.547 121.754 120.200 0.011 0.000 2.033 100 E HA -0.227 4.122 4.350 -0.003 0.000 0.199 100 E C 2.030 178.638 176.600 0.014 0.000 1.011 100 E CA 1.582 57.989 56.400 0.011 0.000 0.815 100 E CB -0.182 29.529 29.700 0.018 0.000 0.755 100 E HN 0.333 nan 8.360 nan 0.000 0.451 101 L N 0.426 121.661 121.223 0.022 0.000 2.042 101 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 101 L C 2.837 179.722 176.870 0.025 0.000 1.076 101 L CA 1.331 56.189 54.840 0.030 0.000 0.749 101 L CB -0.596 41.485 42.059 0.035 0.000 0.893 101 L HN 0.175 nan 8.230 nan 0.000 0.432 102 A N 0.122 122.945 122.820 0.005 0.000 1.877 102 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 102 A C 2.255 179.834 177.584 -0.009 0.000 1.186 102 A CA 1.368 53.401 52.037 -0.007 0.000 0.620 102 A CB -0.709 18.270 19.000 -0.036 0.000 0.822 102 A HN 0.345 nan 8.150 nan 0.000 0.443 103 L N -0.847 120.366 121.223 -0.017 0.000 2.083 103 L HA -0.248 4.091 4.340 -0.003 0.000 0.209 103 L C 2.876 179.742 176.870 -0.006 0.000 1.083 103 L CA 1.736 56.563 54.840 -0.022 0.000 0.752 103 L CB -0.445 41.601 42.059 -0.023 0.000 0.899 103 L HN 0.531 nan 8.230 nan 0.000 0.433 104 Q N 0.860 120.665 119.800 0.008 0.000 2.050 104 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 104 Q C 2.028 178.039 176.000 0.018 0.000 0.980 104 Q CA 1.836 57.649 55.803 0.017 0.000 0.840 104 Q CB -0.320 28.435 28.738 0.028 0.000 0.898 104 Q HN 0.483 nan 8.270 nan 0.000 0.424 105 I N 0.416 121.007 120.570 0.035 0.000 2.226 105 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 105 I C 2.624 178.751 176.117 0.017 0.000 1.100 105 I CA 1.699 63.030 61.300 0.052 0.000 1.374 105 I CB -0.408 37.672 38.000 0.135 0.000 1.057 105 I HN 0.448 nan 8.210 nan 0.000 0.413 106 Q N 1.485 121.288 119.800 0.005 0.000 2.170 106 Q HA -0.277 4.061 4.340 -0.003 0.000 0.203 106 Q C 2.202 178.191 176.000 -0.017 0.000 0.976 106 Q CA 1.713 57.509 55.803 -0.012 0.000 0.858 106 Q CB -0.037 28.680 28.738 -0.034 0.000 0.907 106 Q HN 0.375 nan 8.270 nan 0.000 0.433 107 K N -0.436 119.956 120.400 -0.012 0.000 2.057 107 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 107 K C 1.922 178.507 176.600 -0.025 0.000 1.050 107 K CA 1.329 57.613 56.287 -0.005 0.000 0.935 107 K CB 0.111 32.616 32.500 0.008 0.000 0.715 107 K HN 0.131 nan 8.250 nan 0.000 0.439 108 V N 1.298 121.174 119.914 -0.063 0.000 2.307 108 V HA -0.144 3.975 4.120 -0.003 0.000 0.245 108 V C 1.719 177.675 176.094 -0.232 0.000 1.045 108 V CA 1.363 63.546 62.300 -0.196 0.000 1.024 108 V CB -0.312 31.385 31.823 -0.211 0.000 0.651 108 V HN 0.322 nan 8.190 nan 0.000 0.449 112 L N 1.113 122.279 121.223 -0.095 0.000 2.127 112 L HA 0.022 4.360 4.340 -0.003 0.000 0.211 112 L C 2.409 179.297 176.870 0.029 0.000 1.089 112 L CA 2.393 57.190 54.840 -0.071 0.000 0.757 112 L CB -0.793 41.165 42.059 -0.168 0.000 0.899 112 L HN 0.653 nan 8.230 nan 0.000 0.434 113 A N -2.564 120.279 122.820 0.038 0.000 2.415 113 A HA 0.009 4.327 4.320 -0.003 0.000 0.248 113 A C 1.760 179.394 177.584 0.083 0.000 1.299 113 A CA -0.394 51.675 52.037 0.053 0.000 0.899 113 A CB -0.915 18.096 19.000 0.018 0.000 0.997 113 A HN 0.303 nan 8.150 nan 0.000 0.506 114 F N 1.250 121.161 119.950 -0.065 0.000 2.154 114 F HA -0.169 4.356 4.527 -0.003 0.000 0.301 114 F C 1.428 177.065 175.800 -0.271 0.000 1.087 114 F CA 1.356 59.247 58.000 -0.183 0.000 1.274 114 F CB -0.084 38.754 39.000 -0.269 0.000 1.009 114 F HN 0.423 nan 8.300 nan 0.000 0.485 118 I N 1.145 121.708 120.570 -0.012 0.000 2.441 118 I HA 0.387 4.555 4.170 -0.003 0.000 0.295 118 I C 0.428 176.544 176.117 -0.002 0.000 0.994 118 I CA -0.780 60.518 61.300 -0.003 0.000 1.144 118 I CB 1.692 39.693 38.000 0.002 0.000 1.314 118 I HN 0.140 nan 8.210 nan 0.000 0.445 119 K N 5.028 125.428 120.400 0.001 0.000 2.183 119 K HA 0.613 4.932 4.320 -0.003 0.000 0.274 119 K C -1.384 175.224 176.600 0.013 0.000 1.009 119 K CA -0.412 55.879 56.287 0.006 0.000 0.888 119 K CB 1.323 33.824 32.500 0.002 0.000 1.078 119 K HN 0.411 nan 8.250 nan 0.000 0.459 120 V N 4.925 124.851 119.914 0.019 0.000 2.376 120 V HA 0.197 4.315 4.120 -0.003 0.000 0.287 120 V C -0.501 175.614 176.094 0.035 0.000 1.015 120 V CA -0.895 61.416 62.300 0.018 0.000 0.834 120 V CB 1.055 32.880 31.823 0.004 0.000 1.001 120 V HN 0.784 nan 8.190 nan 0.000 0.428 121 H N 3.984 123.009 119.070 -0.076 0.000 2.459 121 H HA 0.705 5.260 4.556 -0.003 0.000 0.332 121 H C -0.367 174.901 175.328 -0.100 0.000 1.094 121 H CA -0.440 55.552 56.048 -0.093 0.000 1.224 121 H CB 2.057 31.742 29.762 -0.128 0.000 1.449 121 H HN 0.735 nan 8.280 nan 0.000 0.484 122 A N 4.661 127.072 122.820 -0.683 0.000 2.260 122 A HA 0.229 4.548 4.320 -0.003 0.000 0.312 122 A C -0.075 177.184 177.584 -0.541 0.000 1.321 122 A CA -0.590 51.176 52.037 -0.452 0.000 0.928 122 A CB -0.348 18.482 19.000 -0.284 0.000 1.158 122 A HN 0.744 nan 8.150 nan 0.000 0.542 123 C N 6.599 125.754 119.300 -0.240 0.000 2.138 123 C HA 0.631 5.089 4.460 -0.003 0.000 0.398 123 C C 0.227 175.182 174.990 -0.058 0.000 1.029 123 C CA -0.539 58.432 59.018 -0.079 0.000 1.426 123 C CB -2.910 24.827 27.740 -0.005 0.000 1.652 123 C HN 0.661 nan 8.230 nan 0.000 0.486 124 I N 1.589 122.118 120.570 -0.068 0.000 3.294 124 I HA 0.837 5.005 4.170 -0.003 0.000 0.311 124 I C 0.700 176.811 176.117 -0.009 0.000 1.111 124 I CA -0.929 60.348 61.300 -0.038 0.000 0.976 124 I CB 1.008 38.974 38.000 -0.056 0.000 1.260 124 I HN 0.441 nan 8.210 nan 0.000 0.474 125 G N 0.339 109.143 108.800 0.006 0.000 2.559 125 G HA2 0.407 4.365 3.960 -0.003 0.000 0.235 125 G HA3 0.407 4.365 3.960 -0.003 0.000 0.235 125 G C 0.528 175.431 174.900 0.004 0.000 1.266 125 G CA 0.192 45.304 45.100 0.020 0.000 0.847 125 G HN 1.669 nan 8.290 nan 0.000 0.583 126 G N -0.649 108.156 108.800 0.007 0.000 2.402 126 G HA2 0.257 4.215 3.960 -0.003 0.000 0.241 126 G HA3 0.257 4.215 3.960 -0.003 0.000 0.241 126 G C 0.107 174.990 174.900 -0.028 0.000 0.871 126 G CA 0.676 45.769 45.100 -0.012 0.000 1.232 126 G HN 1.853 nan 8.290 nan 0.000 0.369 127 T N 0.504 115.035 114.554 -0.039 0.000 4.266 127 T HA 0.479 4.828 4.350 -0.003 0.000 0.368 127 T C 0.186 174.827 174.700 -0.098 0.000 0.992 127 T CA 0.649 62.720 62.100 -0.048 0.000 1.044 127 T CB 0.815 69.677 68.868 -0.011 0.000 1.150 127 T HN 1.740 nan 8.240 nan 0.000 0.470 128 S N 4.134 119.727 115.700 -0.179 0.000 2.885 128 S HA 0.054 4.522 4.470 -0.003 0.000 0.334 128 S C 1.621 176.046 174.600 -0.291 0.000 1.224 128 S CA 0.032 58.000 58.200 -0.388 0.000 1.080 128 S CB -0.590 62.423 63.200 -0.312 0.000 0.801 128 S HN 0.650 nan 8.310 nan 0.000 0.510 129 F N 4.031 123.991 119.950 0.016 0.000 2.440 129 F HA -0.047 4.481 4.527 0.001 0.000 0.297 129 F C 1.471 177.273 175.800 0.004 0.000 1.077 129 F CA 0.545 58.552 58.000 0.013 0.000 1.462 129 F CB -1.336 37.668 39.000 0.008 0.000 1.101 129 F HN 0.384 nan 8.300 nan 0.000 0.584 130 V N 0.349 120.366 119.914 0.173 0.000 2.374 130 V HA -0.124 3.995 4.120 -0.003 0.000 0.241 130 V C 2.379 178.506 176.094 0.054 0.000 1.034 130 V CA 1.652 64.045 62.300 0.154 0.000 1.037 130 V CB -0.520 31.358 31.823 0.092 0.000 0.682 130 V HN 0.276 nan 8.190 nan 0.000 0.463 131 E N -0.048 120.157 120.200 0.008 0.000 2.152 131 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 131 E C 1.897 178.519 176.600 0.036 0.000 0.983 131 E CA 1.198 57.607 56.400 0.015 0.000 0.818 131 E CB -0.120 29.587 29.700 0.012 0.000 0.758 131 E HN 0.513 nan 8.360 nan 0.000 0.467 132 D N 0.612 121.051 120.400 0.065 0.000 2.117 132 D HA -0.129 4.510 4.640 -0.003 0.000 0.197 132 D C 1.849 178.104 176.300 -0.076 0.000 0.987 132 D CA 1.365 55.417 54.000 0.088 0.000 0.829 132 D CB -0.020 40.855 40.800 0.125 0.000 0.961 132 D HN 0.133 nan 8.370 nan 0.000 0.460 133 A N 0.518 123.331 122.820 -0.011 0.000 1.858 133 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 133 A C 2.208 179.735 177.584 -0.096 0.000 1.190 133 A CA 1.802 53.819 52.037 -0.033 0.000 0.617 133 A CB -0.779 18.238 19.000 0.028 0.000 0.827 133 A HN 0.345 nan 8.150 nan 0.000 0.443 134 E N -0.690 119.465 120.200 -0.075 0.000 2.110 134 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 134 E C 2.043 178.544 176.600 -0.166 0.000 0.988 134 E CA 0.963 57.313 56.400 -0.084 0.000 0.804 134 E CB -0.356 29.319 29.700 -0.041 0.000 0.745 134 E HN 0.553 nan 8.360 nan 0.000 0.458 135 G N 0.745 109.369 108.800 -0.293 0.000 2.408 135 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 135 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 135 G C 1.493 175.951 174.900 -0.736 0.000 1.150 135 G CA 0.469 45.234 45.100 -0.558 0.000 0.776 135 G HN 0.184 nan 8.290 nan 0.000 0.542 136 L N 0.172 120.987 121.223 -0.679 0.000 2.341 136 L HA 0.145 4.483 4.340 -0.003 0.000 0.214 136 L C 3.464 180.218 176.870 -0.192 0.000 1.115 136 L CA 0.694 55.275 54.840 -0.431 0.000 0.820 136 L CB -0.426 41.437 42.059 -0.326 0.000 0.944 136 L HN 0.281 nan 8.230 nan 0.000 0.452 137 R N 1.458 121.869 120.500 -0.148 0.000 2.080 137 R HA -0.219 4.119 4.340 -0.003 0.000 0.236 137 R C 1.531 177.801 176.300 -0.051 0.000 1.137 137 R CA 2.267 58.327 56.100 -0.068 0.000 0.943 137 R CB -1.625 28.641 30.300 -0.057 0.000 0.846 137 R HN 0.676 nan 8.270 nan 0.000 0.431 138 D N -1.625 118.737 120.400 -0.064 0.000 2.431 138 D HA 0.458 5.097 4.640 -0.003 0.000 0.213 138 D C 0.396 176.673 176.300 -0.038 0.000 1.130 138 D CA 0.210 54.186 54.000 -0.039 0.000 0.834 138 D CB 0.058 40.840 40.800 -0.030 0.000 0.985 138 D HN 0.644 nan 8.370 nan 0.000 0.504 139 A N 0.459 123.239 122.820 -0.066 0.000 2.445 139 A HA 0.212 4.531 4.320 -0.003 0.000 0.242 139 A C 0.948 178.519 177.584 -0.022 0.000 1.075 139 A CA -0.047 51.964 52.037 -0.044 0.000 0.777 139 A CB 0.522 19.481 19.000 -0.068 0.000 1.013 139 A HN 0.215 nan 8.150 nan 0.000 0.493 140 Q N 0.684 120.482 119.800 -0.003 0.000 2.394 140 Q HA 0.332 4.671 4.340 -0.003 0.000 0.218 140 Q C -0.459 175.553 176.000 0.020 0.000 0.907 140 Q CA 0.636 56.446 55.803 0.012 0.000 0.919 140 Q CB 0.541 29.286 28.738 0.012 0.000 1.051 140 Q HN 0.754 nan 8.270 nan 0.000 0.538 141 I N 1.446 122.023 120.570 0.013 0.000 2.410 141 I HA 0.295 4.464 4.170 -0.003 0.000 0.286 141 I C -1.097 175.016 176.117 -0.006 0.000 1.009 141 I CA -0.843 60.469 61.300 0.020 0.000 1.111 141 I CB 2.085 40.101 38.000 0.028 0.000 1.262 141 I HN -0.189 nan 8.210 nan 0.000 0.443 142 V N 7.211 127.107 119.914 -0.029 0.000 2.435 142 V HA 0.487 4.605 4.120 -0.003 0.000 0.290 142 V C -0.326 175.740 176.094 -0.046 0.000 1.030 142 V CA -0.665 61.573 62.300 -0.103 0.000 0.881 142 V CB 2.388 33.988 31.823 -0.371 0.000 0.983 142 V HN 0.462 nan 8.190 nan 0.000 0.445 143 V N 4.280 124.159 119.914 -0.058 0.000 2.789 143 V HA 1.061 5.179 4.120 -0.003 0.000 0.311 143 V C 0.081 176.136 176.094 -0.064 0.000 1.073 143 V CA 0.710 62.987 62.300 -0.038 0.000 0.921 143 V CB 1.682 33.495 31.823 -0.017 0.000 1.009 143 V HN 1.163 nan 8.190 nan 0.000 0.426 144 G N 3.278 112.047 108.800 -0.053 0.000 2.341 144 G HA2 0.489 4.448 3.960 -0.003 0.000 0.299 144 G HA3 0.489 4.448 3.960 -0.003 0.000 0.299 144 G C -0.534 174.312 174.900 -0.090 0.000 1.274 144 G CA 0.129 45.190 45.100 -0.066 0.000 0.853 144 G HN 1.207 nan 8.290 nan 0.000 0.493 145 T N -0.750 113.738 114.554 -0.110 0.000 2.922 145 T HA 0.606 4.955 4.350 -0.003 0.000 0.285 145 T C -1.626 172.920 174.700 -0.258 0.000 1.005 145 T CA -1.245 60.712 62.100 -0.238 0.000 1.061 145 T CB 2.183 70.919 68.868 -0.220 0.000 1.007 145 T HN 0.152 nan 8.240 nan 0.000 0.502 146 P HA -0.121 nan 4.420 nan 0.000 0.215 146 P C 1.836 179.111 177.300 -0.041 0.000 1.163 146 P CA 1.689 64.604 63.100 -0.308 0.000 0.894 146 P CB -0.404 30.952 31.700 -0.573 0.000 0.791 147 G N -0.654 108.144 108.800 -0.003 0.000 2.453 147 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.215 147 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.215 147 G C 1.743 176.754 174.900 0.185 0.000 1.201 147 G CA 0.857 46.084 45.100 0.212 0.000 0.784 147 G HN 0.107 nan 8.290 nan 0.000 0.545 148 R N -0.109 120.456 120.500 0.108 0.000 2.117 148 R HA -0.028 4.310 4.340 -0.003 0.000 0.243 148 R C 2.748 179.118 176.300 0.117 0.000 1.143 148 R CA 0.977 57.136 56.100 0.098 0.000 0.968 148 R CB -0.984 29.351 30.300 0.059 0.000 0.863 148 R HN 0.318 nan 8.270 nan 0.000 0.444 149 V N 0.117 120.106 119.914 0.125 0.000 2.307 149 V HA -0.202 3.917 4.120 -0.003 0.000 0.245 149 V C 1.923 178.144 176.094 0.212 0.000 1.045 149 V CA 1.752 64.171 62.300 0.198 0.000 1.024 149 V CB -0.625 31.313 31.823 0.191 0.000 0.651 149 V HN 0.223 nan 8.190 nan 0.000 0.449 150 F N 1.870 121.848 119.950 0.046 0.000 2.069 150 F HA -0.241 4.285 4.527 -0.003 0.000 0.298 150 F C 2.192 178.013 175.800 0.035 0.000 1.113 150 F CA 2.272 60.285 58.000 0.020 0.000 1.214 150 F CB -0.693 38.325 39.000 0.030 0.000 0.978 150 F HN 0.293 nan 8.300 nan 0.000 0.474 151 D N -0.118 120.246 120.400 -0.060 0.000 2.116 151 D HA -0.246 4.393 4.640 -0.003 0.000 0.193 151 D C 1.816 178.037 176.300 -0.131 0.000 0.998 151 D CA 1.995 55.900 54.000 -0.158 0.000 0.836 151 D CB -0.455 40.356 40.800 0.018 0.000 0.951 151 D HN 0.390 nan 8.370 nan 0.000 0.449 152 N N -0.865 117.835 118.700 -0.000 0.000 2.309 152 N HA -0.012 4.727 4.740 -0.003 0.000 0.182 152 N C 1.677 177.205 175.510 0.029 0.000 1.018 152 N CA 0.572 53.656 53.050 0.057 0.000 0.876 152 N CB 0.060 38.642 38.487 0.160 0.000 0.972 152 N HN 0.313 nan 8.380 nan 0.000 0.434 153 I N 0.003 120.537 120.570 -0.060 0.000 2.406 153 I HA -0.210 3.958 4.170 -0.003 0.000 0.249 153 I C 2.897 178.880 176.117 -0.223 0.000 1.122 153 I CA 1.051 62.244 61.300 -0.178 0.000 1.431 153 I CB -0.616 37.224 38.000 -0.267 0.000 1.087 153 I HN 0.311 nan 8.210 nan 0.000 0.424 154 Q N 1.384 120.979 119.800 -0.343 0.000 2.046 154 Q HA -0.165 4.174 4.340 -0.003 0.000 0.200 154 Q C 2.215 178.103 176.000 -0.187 0.000 0.975 154 Q CA 1.387 56.996 55.803 -0.323 0.000 0.836 154 Q CB -0.894 27.535 28.738 -0.515 0.000 0.896 154 Q HN 0.513 nan 8.270 nan 0.000 0.428 155 R N -0.353 120.053 120.500 -0.156 0.000 2.339 155 R HA 0.120 4.459 4.340 -0.003 0.000 0.199 155 R C 0.279 176.537 176.300 -0.070 0.000 1.018 155 R CA 0.491 56.532 56.100 -0.098 0.000 1.036 155 R CB 0.062 30.316 30.300 -0.077 0.000 0.899 155 R HN 0.582 nan 8.270 nan 0.000 0.473 156 R N -3.048 117.409 120.500 -0.072 0.000 3.936 156 R HA -0.233 4.106 4.340 -0.003 0.000 0.366 156 R C 1.317 177.615 176.300 -0.002 0.000 1.158 156 R CA 1.069 57.141 56.100 -0.047 0.000 0.969 156 R CB -2.181 28.089 30.300 -0.050 0.000 1.504 156 R HN 0.440 nan 8.270 nan 0.000 0.538 157 R N 1.006 121.522 120.500 0.026 0.000 2.193 157 R HA 0.043 4.381 4.340 -0.003 0.000 0.213 157 R C 0.611 176.983 176.300 0.120 0.000 1.055 157 R CA 1.528 57.658 56.100 0.050 0.000 0.995 157 R CB -0.106 30.222 30.300 0.047 0.000 0.893 157 R HN 0.211 nan 8.270 nan 0.000 0.459 158 F N 1.985 121.900 119.950 -0.058 0.000 2.325 158 F HA 0.604 5.129 4.527 -0.003 0.000 0.369 158 F C 0.104 175.869 175.800 -0.058 0.000 1.095 158 F CA -2.701 55.266 58.000 -0.056 0.000 1.082 158 F CB 0.333 39.306 39.000 -0.044 0.000 1.289 158 F HN 0.367 nan 8.300 nan 0.000 0.462 159 R N 1.759 122.402 120.500 0.238 0.000 2.347 159 R HA 0.465 4.804 4.340 -0.003 0.000 0.304 159 R C 0.841 177.100 176.300 -0.068 0.000 1.072 159 R CA 0.298 56.408 56.100 0.018 0.000 0.980 159 R CB -0.687 29.637 30.300 0.041 0.000 0.986 159 R HN 0.797 nan 8.270 nan 0.000 0.448 160 T N -2.437 111.970 114.554 -0.245 0.000 3.023 160 T HA -0.047 4.301 4.350 -0.003 0.000 0.253 160 T C 1.147 175.768 174.700 -0.130 0.000 1.038 160 T CA 0.636 62.569 62.100 -0.277 0.000 0.962 160 T CB 0.076 68.668 68.868 -0.459 0.000 1.018 160 T HN 0.786 nan 8.240 nan 0.000 0.521 161 D N 1.714 122.062 120.400 -0.085 0.000 2.228 161 D HA -0.173 4.465 4.640 -0.003 0.000 0.203 161 D C 1.477 177.761 176.300 -0.027 0.000 0.988 161 D CA 0.785 54.753 54.000 -0.052 0.000 0.864 161 D CB -0.065 40.712 40.800 -0.038 0.000 0.928 161 D HN 0.266 nan 8.370 nan 0.000 0.469 162 K N 0.039 120.434 120.400 -0.008 0.000 2.367 162 K HA 0.156 4.474 4.320 -0.003 0.000 0.194 162 K C 0.803 177.415 176.600 0.019 0.000 1.027 162 K CA -0.451 55.842 56.287 0.010 0.000 1.075 162 K CB 0.677 33.192 32.500 0.024 0.000 0.845 162 K HN 0.252 nan 8.250 nan 0.000 0.529 163 I N 3.193 123.769 120.570 0.011 0.000 2.668 163 I HA -0.096 4.072 4.170 -0.003 0.000 0.285 163 I C 0.750 176.876 176.117 0.014 0.000 1.168 163 I CA 0.701 62.014 61.300 0.022 0.000 1.424 163 I CB -0.011 37.976 38.000 -0.022 0.000 1.377 163 I HN -0.095 nan 8.210 nan 0.000 0.560 167 I N 6.679 127.088 120.570 -0.269 0.000 2.336 167 I HA 0.379 4.547 4.170 -0.003 0.000 0.292 167 I C -0.583 175.130 176.117 -0.672 0.000 0.991 167 I CA -0.869 60.152 61.300 -0.465 0.000 1.227 167 I CB 1.280 38.991 38.000 -0.481 0.000 1.366 167 I HN 0.405 nan 8.210 nan 0.000 0.466 168 L N 5.797 126.627 121.223 -0.655 0.000 2.301 168 L HA 0.333 4.672 4.340 -0.003 0.000 0.278 168 L C -0.055 176.578 176.870 -0.394 0.000 1.022 168 L CA -0.204 54.303 54.840 -0.556 0.000 0.854 168 L CB 0.805 42.551 42.059 -0.522 0.000 1.226 168 L HN 0.426 nan 8.230 nan 0.000 0.429 169 D N 2.981 123.152 120.400 -0.381 0.000 2.256 169 D HA 0.193 4.831 4.640 -0.003 0.000 0.250 169 D C 0.031 176.264 176.300 -0.112 0.000 1.093 169 D CA 0.047 53.886 54.000 -0.268 0.000 0.882 169 D CB 0.763 41.403 40.800 -0.267 0.000 1.185 169 D HN 0.512 nan 8.370 nan 0.000 0.437 170 E N 1.730 121.903 120.200 -0.045 0.000 2.230 170 E HA -0.284 4.064 4.350 -0.003 0.000 0.206 170 E C 0.674 177.273 176.600 -0.001 0.000 1.309 170 E CA 0.319 56.719 56.400 0.000 0.000 0.697 170 E CB -1.269 28.447 29.700 0.025 0.000 1.146 170 E HN 0.529 nan 8.360 nan 0.000 0.363 171 A N 1.697 124.506 122.820 -0.018 0.000 1.917 171 A HA -0.304 4.014 4.320 -0.003 0.000 0.219 171 A C 1.918 179.532 177.584 0.049 0.000 1.182 171 A CA 2.156 54.195 52.037 0.003 0.000 0.633 171 A CB -0.267 18.732 19.000 -0.002 0.000 0.819 171 A HN 0.608 nan 8.150 nan 0.000 0.448 172 D N 0.060 120.487 120.400 0.045 0.000 2.144 172 D HA -0.080 4.558 4.640 -0.003 0.000 0.199 172 D C 1.004 177.341 176.300 0.061 0.000 0.984 172 D CA 1.172 55.204 54.000 0.053 0.000 0.834 172 D CB -0.549 40.276 40.800 0.042 0.000 0.955 172 D HN 0.430 nan 8.370 nan 0.000 0.465 176 S N -0.786 114.944 115.700 0.050 0.000 2.469 176 S HA -0.056 4.412 4.470 -0.003 0.000 0.238 176 S C 1.557 176.144 174.600 -0.022 0.000 0.998 176 S CA 1.704 59.914 58.200 0.016 0.000 0.957 176 S CB -0.021 63.194 63.200 0.025 0.000 0.764 176 S HN 0.417 nan 8.310 nan 0.000 0.514 177 S N -0.326 115.355 115.700 -0.032 0.000 2.575 177 S HA 0.373 4.842 4.470 -0.003 0.000 0.215 177 S C 1.225 175.610 174.600 -0.358 0.000 0.966 177 S CA 0.471 58.579 58.200 -0.153 0.000 0.911 177 S CB 0.449 63.592 63.200 -0.095 0.000 0.780 177 S HN 0.809 nan 8.310 nan 0.000 0.514 178 G N 0.857 109.515 108.800 -0.237 0.000 2.141 178 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.231 178 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.231 178 G C 0.381 175.126 174.900 -0.258 0.000 0.984 178 G CA -0.190 44.756 45.100 -0.256 0.000 0.660 178 G HN 0.567 nan 8.290 nan 0.000 0.525 179 F N 0.780 120.741 119.950 0.018 0.000 2.773 179 F HA 0.234 4.759 4.527 -0.003 0.000 0.304 179 F C 2.305 178.127 175.800 0.038 0.000 1.129 179 F CA 0.858 58.871 58.000 0.022 0.000 1.378 179 F CB 0.211 39.230 39.000 0.032 0.000 1.095 179 F HN 0.267 nan 8.300 nan 0.000 0.565 180 K N 1.364 121.864 120.400 0.167 0.000 2.015 180 K HA -0.267 4.052 4.320 -0.003 0.000 0.216 180 K C 2.139 178.790 176.600 0.085 0.000 1.052 180 K CA 2.317 58.690 56.287 0.142 0.000 0.937 180 K CB -0.147 32.346 32.500 -0.010 0.000 0.719 180 K HN 0.252 nan 8.250 nan 0.000 0.446 181 E N 0.752 120.925 120.200 -0.046 0.000 2.070 181 E HA -0.280 4.069 4.350 -0.003 0.000 0.197 181 E C 2.075 178.643 176.600 -0.053 0.000 1.004 181 E CA 1.710 58.057 56.400 -0.087 0.000 0.805 181 E CB -0.594 29.043 29.700 -0.106 0.000 0.744 181 E HN 0.502 nan 8.360 nan 0.000 0.451 182 Q N 0.780 120.548 119.800 -0.053 0.000 2.084 182 Q HA 0.006 4.345 4.340 -0.003 0.000 0.202 182 Q C 2.484 178.454 176.000 -0.051 0.000 0.978 182 Q CA 1.360 57.054 55.803 -0.180 0.000 0.844 182 Q CB -0.288 28.446 28.738 -0.006 0.000 0.898 182 Q HN 0.345 nan 8.270 nan 0.000 0.426 183 I N -0.699 119.945 120.570 0.124 0.000 2.226 183 I HA -0.290 3.879 4.170 -0.003 0.000 0.245 183 I C 1.608 177.836 176.117 0.185 0.000 1.100 183 I CA 1.139 62.523 61.300 0.141 0.000 1.374 183 I CB -0.209 37.922 38.000 0.218 0.000 1.057 183 I HN 0.228 nan 8.210 nan 0.000 0.413 184 Y N 0.951 121.310 120.300 0.100 0.000 2.181 184 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 184 Y C 2.797 178.748 175.900 0.086 0.000 1.146 184 Y CA 1.137 59.344 58.100 0.177 0.000 1.164 184 Y CB -0.595 38.010 38.460 0.242 0.000 0.982 184 Y HN 0.179 nan 8.280 nan 0.000 0.515 185 Q N -0.018 119.848 119.800 0.111 0.000 2.084 185 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 185 Q C 2.479 178.493 176.000 0.022 0.000 0.978 185 Q CA 1.488 57.284 55.803 -0.012 0.000 0.844 185 Q CB -0.563 27.933 28.738 -0.403 0.000 0.898 185 Q HN 0.549 nan 8.270 nan 0.000 0.426 186 I N -0.118 120.420 120.570 -0.055 0.000 2.208 186 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 186 I C 2.101 178.029 176.117 -0.316 0.000 1.097 186 I CA 1.141 62.342 61.300 -0.164 0.000 1.363 186 I CB -0.427 37.417 38.000 -0.261 0.000 1.051 186 I HN 0.085 nan 8.210 nan 0.000 0.413 187 F N 1.070 120.799 119.950 -0.369 0.000 2.120 187 F HA -0.328 4.197 4.527 -0.003 0.000 0.300 187 F C 2.970 178.648 175.800 -0.205 0.000 1.095 187 F CA 2.130 59.873 58.000 -0.430 0.000 1.249 187 F CB -0.626 37.891 39.000 -0.805 0.000 0.995 187 F HN 0.208 nan 8.300 nan 0.000 0.480 188 T N -1.609 113.012 114.554 0.111 0.000 2.995 188 T HA -0.082 4.267 4.350 -0.003 0.000 0.269 188 T C 1.602 176.316 174.700 0.024 0.000 1.091 188 T CA 0.875 63.036 62.100 0.102 0.000 1.128 188 T CB -0.519 68.430 68.868 0.134 0.000 0.891 188 T HN 0.308 nan 8.240 nan 0.000 0.492 189 L N -0.099 121.107 121.223 -0.028 0.000 2.591 189 L HA 0.373 4.711 4.340 -0.003 0.000 0.228 189 L C -0.109 176.658 176.870 -0.172 0.000 1.133 189 L CA -0.243 54.550 54.840 -0.079 0.000 0.880 189 L CB -0.007 42.015 42.059 -0.060 0.000 1.033 189 L HN 0.226 nan 8.230 nan 0.000 0.450 190 L N 0.103 121.212 121.223 -0.191 0.000 2.331 190 L HA 0.448 4.786 4.340 -0.003 0.000 0.275 190 L C -2.034 174.768 176.870 -0.112 0.000 1.022 190 L CA -1.990 52.714 54.840 -0.228 0.000 0.812 190 L CB 0.674 42.506 42.059 -0.379 0.000 1.257 190 L HN -0.242 nan 8.230 nan 0.000 0.435 191 P HA 0.014 nan 4.420 nan 0.000 0.262 191 P C -2.085 175.210 177.300 -0.007 0.000 1.182 191 P CA -0.854 62.221 63.100 -0.042 0.000 0.761 191 P CB 0.043 31.721 31.700 -0.037 0.000 0.795 192 P HA -0.236 nan 4.420 nan 0.000 0.218 192 P C 1.166 178.496 177.300 0.049 0.000 1.152 192 P CA 2.209 65.334 63.100 0.040 0.000 0.857 192 P CB -0.629 31.087 31.700 0.028 0.000 0.787 193 T N -5.130 109.444 114.554 0.033 0.000 3.113 193 T HA 0.029 4.377 4.350 -0.003 0.000 0.256 193 T C 0.808 175.538 174.700 0.050 0.000 1.131 193 T CA 0.006 62.127 62.100 0.036 0.000 1.074 193 T CB -1.462 67.417 68.868 0.019 0.000 0.944 193 T HN -0.005 nan 8.240 nan 0.000 0.516 194 T N 3.408 117.995 114.554 0.055 0.000 2.867 194 T HA -0.049 4.300 4.350 -0.003 0.000 0.290 194 T C 0.109 174.879 174.700 0.117 0.000 1.025 194 T CA 0.219 62.363 62.100 0.073 0.000 1.146 194 T CB 0.299 69.201 68.868 0.057 0.000 1.024 194 T HN 0.560 nan 8.240 nan 0.000 0.519 195 Q N 2.567 122.427 119.800 0.099 0.000 2.337 195 Q HA 0.289 4.627 4.340 -0.003 0.000 0.270 195 Q C -1.022 175.068 176.000 0.150 0.000 1.002 195 Q CA -0.354 55.509 55.803 0.100 0.000 0.888 195 Q CB 0.528 29.304 28.738 0.063 0.000 1.222 195 Q HN 0.474 nan 8.270 nan 0.000 0.400 196 V N 4.973 124.978 119.914 0.151 0.000 2.417 196 V HA 0.403 4.521 4.120 -0.003 0.000 0.291 196 V C -0.541 175.578 176.094 0.042 0.000 1.024 196 V CA -0.668 61.728 62.300 0.160 0.000 0.861 196 V CB 1.735 33.733 31.823 0.292 0.000 0.985 196 V HN 0.605 nan 8.190 nan 0.000 0.436 197 V N 6.437 126.315 119.914 -0.060 0.000 2.487 197 V HA 0.536 4.655 4.120 -0.003 0.000 0.298 197 V C -0.526 175.462 176.094 -0.177 0.000 1.028 197 V CA -0.522 61.724 62.300 -0.090 0.000 0.860 197 V CB 1.906 33.680 31.823 -0.082 0.000 0.991 197 V HN 0.721 nan 8.190 nan 0.000 0.427 198 L N 6.129 127.284 121.223 -0.114 0.000 2.372 198 L HA 0.590 4.929 4.340 -0.003 0.000 0.274 198 L C -1.548 175.276 176.870 -0.078 0.000 0.988 198 L CA -0.516 54.249 54.840 -0.126 0.000 0.833 198 L CB 1.294 43.314 42.059 -0.066 0.000 1.236 198 L HN 0.404 nan 8.230 nan 0.000 0.410 199 L N 3.740 124.904 121.223 -0.097 0.000 2.307 199 L HA 0.626 4.965 4.340 -0.003 0.000 0.284 199 L C -0.056 176.805 176.870 -0.016 0.000 1.023 199 L CA -0.189 54.635 54.840 -0.026 0.000 0.810 199 L CB 1.115 43.187 42.059 0.021 0.000 1.231 199 L HN 0.650 nan 8.230 nan 0.000 0.423 200 S N 0.729 116.435 115.700 0.011 0.000 2.562 200 S HA 0.599 5.067 4.470 -0.003 0.000 0.274 200 S C 0.654 175.270 174.600 0.028 0.000 1.160 200 S CA 0.144 58.354 58.200 0.018 0.000 0.933 200 S CB 1.668 64.877 63.200 0.015 0.000 1.100 200 S HN 0.746 nan 8.310 nan 0.000 0.468 201 A N 3.184 126.024 122.820 0.033 0.000 1.902 201 A HA 0.156 4.475 4.320 -0.003 0.000 0.217 201 A C 1.373 178.974 177.584 0.029 0.000 1.181 201 A CA 2.107 54.164 52.037 0.033 0.000 0.623 201 A CB -0.991 18.030 19.000 0.035 0.000 0.818 201 A HN 1.185 nan 8.150 nan 0.000 0.443 205 N N 0.288 119.008 118.700 0.033 0.000 2.137 205 N HA -0.144 4.594 4.740 -0.003 0.000 0.190 205 N C 0.910 176.454 175.510 0.056 0.000 1.017 205 N CA 1.641 54.713 53.050 0.037 0.000 0.859 205 N CB -0.185 38.320 38.487 0.030 0.000 1.002 205 N HN 0.408 nan 8.380 nan 0.000 0.428 206 D N 0.944 121.383 120.400 0.064 0.000 2.133 206 D HA -0.106 4.532 4.640 -0.003 0.000 0.195 206 D C 2.130 178.502 176.300 0.120 0.000 0.997 206 D CA 0.771 54.830 54.000 0.098 0.000 0.840 206 D CB -0.321 40.534 40.800 0.091 0.000 0.947 206 D HN 0.099 nan 8.370 nan 0.000 0.452 207 V N 0.931 120.898 119.914 0.087 0.000 2.323 207 V HA -0.197 3.922 4.120 -0.003 0.000 0.244 207 V C 2.511 178.646 176.094 0.068 0.000 1.041 207 V CA 0.945 63.293 62.300 0.080 0.000 1.025 207 V CB -0.391 31.465 31.823 0.055 0.000 0.656 207 V HN 0.084 nan 8.190 nan 0.000 0.451 208 L N 0.154 121.408 121.223 0.051 0.000 2.079 208 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 208 L C 2.445 179.334 176.870 0.032 0.000 1.081 208 L CA 1.937 56.797 54.840 0.034 0.000 0.752 208 L CB -0.992 41.083 42.059 0.025 0.000 0.896 208 L HN 0.466 nan 8.230 nan 0.000 0.433 209 E N -0.529 119.706 120.200 0.058 0.000 2.047 209 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 209 E C 2.244 178.871 176.600 0.045 0.000 0.987 209 E CA 1.295 57.731 56.400 0.062 0.000 0.799 209 E CB 0.099 29.873 29.700 0.125 0.000 0.752 209 E HN 0.252 nan 8.360 nan 0.000 0.449 210 V N 0.801 120.781 119.914 0.110 0.000 2.287 210 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 210 V C 2.425 178.543 176.094 0.040 0.000 1.053 210 V CA 2.233 64.600 62.300 0.111 0.000 1.027 210 V CB -0.821 31.111 31.823 0.182 0.000 0.646 210 V HN 0.394 nan 8.190 nan 0.000 0.447 211 T N -1.031 113.544 114.554 0.034 0.000 2.665 211 T HA -0.271 4.078 4.350 -0.003 0.000 0.268 211 T C 2.000 176.674 174.700 -0.044 0.000 1.035 211 T CA 2.387 64.492 62.100 0.009 0.000 1.151 211 T CB -0.401 68.475 68.868 0.015 0.000 0.862 211 T HN 0.581 nan 8.240 nan 0.000 0.438 212 T N 0.346 114.861 114.554 -0.065 0.000 2.904 212 T HA -0.021 4.327 4.350 -0.003 0.000 0.267 212 T C 1.934 176.516 174.700 -0.197 0.000 1.059 212 T CA 1.354 63.396 62.100 -0.098 0.000 1.137 212 T CB -0.157 68.668 68.868 -0.073 0.000 0.879 212 T HN 0.390 nan 8.240 nan 0.000 0.467 213 K N -1.473 118.731 120.400 -0.328 0.000 2.243 213 K HA 0.128 4.446 4.320 -0.003 0.000 0.201 213 K C -0.108 175.925 176.600 -0.946 0.000 1.051 213 K CA 0.516 56.408 56.287 -0.657 0.000 0.970 213 K CB 0.135 32.107 32.500 -0.880 0.000 0.755 213 K HN 0.339 nan 8.250 nan 0.000 0.465 217 N N 2.782 121.498 118.700 0.028 0.000 2.689 217 N HA -0.138 4.601 4.740 -0.003 0.000 0.263 217 N C -2.005 173.545 175.510 0.067 0.000 0.987 217 N CA -0.183 52.893 53.050 0.043 0.000 0.782 217 N CB 0.168 38.684 38.487 0.050 0.000 0.903 217 N HN 0.290 nan 8.380 nan 0.000 0.547 218 P HA 0.103 nan 4.420 nan 0.000 0.274 218 P C 0.244 177.564 177.300 0.034 0.000 1.231 218 P CA -0.374 62.758 63.100 0.053 0.000 0.790 218 P CB 1.210 32.931 31.700 0.034 0.000 0.951 219 V N 1.120 121.033 119.914 -0.001 0.000 2.686 219 V HA 0.417 4.536 4.120 -0.003 0.000 0.295 219 V C 0.027 176.106 176.094 -0.024 0.000 1.055 219 V CA -0.442 61.833 62.300 -0.042 0.000 1.050 219 V CB 0.099 31.800 31.823 -0.203 0.000 0.984 219 V HN 0.431 nan 8.190 nan 0.000 0.482 220 R N 5.002 125.501 120.500 -0.001 0.000 2.393 220 R HA 0.681 5.020 4.340 -0.003 0.000 0.315 220 R C -1.022 175.282 176.300 0.007 0.000 0.952 220 R CA -0.542 55.560 56.100 0.002 0.000 0.842 220 R CB 1.976 32.282 30.300 0.011 0.000 1.163 220 R HN 0.802 nan 8.270 nan 0.000 0.450 221 I N 5.442 126.012 120.570 0.001 0.000 2.428 221 I HA 0.292 4.461 4.170 -0.003 0.000 0.279 221 I C -0.452 175.671 176.117 0.010 0.000 1.040 221 I CA -0.284 61.020 61.300 0.006 0.000 1.171 221 I CB 0.736 38.734 38.000 -0.004 0.000 1.312 221 I HN 0.351 nan 8.210 nan 0.000 0.470 222 L N 5.374 126.605 121.223 0.013 0.000 2.298 222 L HA 0.641 4.979 4.340 -0.003 0.000 0.268 222 L C -0.343 176.537 176.870 0.016 0.000 1.010 222 L CA -1.294 53.555 54.840 0.015 0.000 0.812 222 L CB 2.186 44.254 42.059 0.014 0.000 1.331 222 L HN 0.098 nan 8.230 nan 0.000 0.450 223 V N 1.404 121.329 119.914 0.017 0.000 2.394 223 V HA 0.254 4.372 4.120 -0.003 0.000 0.282 223 V C 1.178 177.282 176.094 0.016 0.000 1.031 223 V CA 0.260 62.570 62.300 0.018 0.000 0.881 223 V CB 0.941 32.776 31.823 0.019 0.000 0.982 223 V HN 0.915 nan 8.190 nan 0.000 0.451 224 K N 4.416 124.825 120.400 0.015 0.000 2.063 224 K HA -0.239 4.079 4.320 -0.003 0.000 0.225 224 K C 1.132 177.740 176.600 0.013 0.000 0.954 224 K CA 4.307 60.602 56.287 0.014 0.000 0.988 224 K CB -1.538 30.971 32.500 0.014 0.000 0.842 224 K HN 2.205 nan 8.250 nan 0.000 0.475 225 K N 0.000 120.408 120.400 0.013 0.000 2.780 225 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 225 K CA 0.000 56.294 56.287 0.013 0.000 0.838 225 K CB 0.000 32.507 32.500 0.012 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543