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 2qqk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ AWAYLPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.817 40.800 0.029 0.000 0.688 2 I N 2.952 123.541 120.570 0.032 0.000 2.517 2 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 2 I C 0.347 176.470 176.117 0.011 0.000 1.106 2 I CA 0.223 61.539 61.300 0.027 0.000 1.402 2 I CB 0.662 38.685 38.000 0.037 0.000 1.399 2 I HN 0.246 nan 8.210 nan 0.000 0.535 3 Q N 6.722 126.531 119.800 0.016 0.000 2.257 3 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 3 Q C -0.813 175.196 176.000 0.015 0.000 0.920 3 Q CA -0.425 55.389 55.803 0.018 0.000 0.927 3 Q CB 1.780 30.534 28.738 0.027 0.000 1.229 3 Q HN 0.430 nan 8.270 nan 0.000 0.433 4 M N 1.668 121.276 119.600 0.013 0.000 2.336 4 M HA 0.479 4.959 4.480 -0.000 0.000 0.342 4 M C -0.748 175.578 176.300 0.043 0.000 1.128 4 M CA -0.365 54.941 55.300 0.010 0.000 1.016 4 M CB 1.563 34.146 32.600 -0.029 0.000 1.665 4 M HN 0.512 nan 8.290 nan 0.000 0.445 5 T N 3.078 117.666 114.554 0.057 0.000 2.949 5 T HA 0.455 4.805 4.350 -0.000 0.000 0.300 5 T C -0.302 174.454 174.700 0.094 0.000 0.988 5 T CA -0.681 61.463 62.100 0.073 0.000 0.993 5 T CB 1.605 70.511 68.868 0.064 0.000 0.984 5 T HN 0.499 nan 8.240 nan 0.000 0.442 6 Q N 1.456 121.319 119.800 0.105 0.000 2.235 6 Q HA 0.766 5.106 4.340 -0.000 0.000 0.256 6 Q C -0.502 175.568 176.000 0.117 0.000 0.951 6 Q CA -0.758 55.128 55.803 0.138 0.000 0.890 6 Q CB 1.965 30.793 28.738 0.150 0.000 1.279 6 Q HN 0.591 nan 8.270 nan 0.000 0.444 7 S N 1.417 117.193 115.700 0.127 0.000 2.533 7 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 7 S C -2.685 171.964 174.600 0.083 0.000 1.143 7 S CA -1.302 56.952 58.200 0.091 0.000 0.891 7 S CB 1.419 64.664 63.200 0.075 0.000 1.105 7 S HN 0.355 nan 8.310 nan 0.000 0.468 8 P HA 0.220 nan 4.420 nan 0.000 0.275 8 P C 0.515 177.852 177.300 0.060 0.000 1.266 8 P CA -0.302 62.831 63.100 0.054 0.000 0.793 8 P CB 0.491 32.216 31.700 0.042 0.000 1.074 9 S N -1.378 114.354 115.700 0.054 0.000 2.478 9 S HA 0.089 4.559 4.470 -0.000 0.000 0.222 9 S C 0.715 175.341 174.600 0.043 0.000 1.008 9 S CA 0.283 58.513 58.200 0.049 0.000 0.928 9 S CB -0.613 62.616 63.200 0.048 0.000 0.781 9 S HN 0.692 nan 8.310 nan 0.000 0.518 10 S N 0.654 116.383 115.700 0.049 0.000 2.550 10 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 10 S C -1.312 173.324 174.600 0.060 0.000 1.145 10 S CA -0.986 57.248 58.200 0.056 0.000 0.852 10 S CB 1.674 64.912 63.200 0.063 0.000 1.119 10 S HN 0.932 nan 8.310 nan 0.000 0.465 11 L N -1.388 119.878 121.223 0.071 0.000 2.540 11 L HA 0.999 5.339 4.340 -0.000 0.000 0.256 11 L C -0.865 176.061 176.870 0.093 0.000 1.001 11 L CA -0.638 54.242 54.840 0.067 0.000 0.843 11 L CB 1.654 43.738 42.059 0.043 0.000 1.436 11 L HN 0.967 nan 8.230 nan 0.000 0.410 12 S N 0.156 115.910 115.700 0.090 0.000 2.542 12 S HA 1.057 5.527 4.470 -0.000 0.000 0.293 12 S C -0.470 174.177 174.600 0.079 0.000 1.089 12 S CA -0.098 58.169 58.200 0.113 0.000 0.961 12 S CB 1.740 65.022 63.200 0.137 0.000 1.062 12 S HN 1.795 nan 8.310 nan 0.000 0.483 13 A N 1.234 124.098 122.820 0.073 0.000 2.599 13 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 13 A C -0.625 176.973 177.584 0.024 0.000 1.101 13 A CA -0.852 51.208 52.037 0.038 0.000 0.674 13 A CB 1.083 20.093 19.000 0.016 0.000 1.277 13 A HN 0.792 nan 8.150 nan 0.000 0.419 14 S N -0.224 115.477 115.700 0.002 0.000 2.578 14 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 14 S C 0.058 174.641 174.600 -0.028 0.000 1.195 14 S CA -0.493 57.696 58.200 -0.018 0.000 1.050 14 S CB 1.434 64.623 63.200 -0.019 0.000 1.012 14 S HN 0.777 nan 8.310 nan 0.000 0.511 15 V N 2.941 122.830 119.914 -0.040 0.000 2.584 15 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 15 V C 1.472 177.541 176.094 -0.042 0.000 1.035 15 V CA 1.904 64.179 62.300 -0.041 0.000 1.172 15 V CB -0.064 31.729 31.823 -0.049 0.000 0.896 15 V HN 1.288 nan 8.190 nan 0.000 0.486 16 G N 3.966 112.738 108.800 -0.048 0.000 2.307 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.210 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.210 16 G C -0.026 174.841 174.900 -0.055 0.000 1.005 16 G CA -0.059 45.011 45.100 -0.050 0.000 0.634 16 G HN 0.653 nan 8.290 nan 0.000 0.496 17 D N 0.486 120.855 120.400 -0.051 0.000 2.378 17 D HA 0.416 5.056 4.640 -0.000 0.000 0.238 17 D C 0.811 177.065 176.300 -0.076 0.000 1.180 17 D CA 0.096 54.064 54.000 -0.054 0.000 0.895 17 D CB 0.543 41.318 40.800 -0.041 0.000 1.192 17 D HN 0.479 nan 8.370 nan 0.000 0.438 18 R N 1.086 121.540 120.500 -0.077 0.000 2.246 18 R HA 0.429 4.769 4.340 -0.000 0.000 0.332 18 R C -1.439 174.803 176.300 -0.097 0.000 0.974 18 R CA -0.536 55.506 56.100 -0.098 0.000 0.837 18 R CB 0.438 30.686 30.300 -0.086 0.000 1.145 18 R HN 0.146 nan 8.270 nan 0.000 0.467 19 V N 3.289 123.127 119.914 -0.125 0.000 2.630 19 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 19 V C -0.069 175.935 176.094 -0.150 0.000 1.046 19 V CA -0.469 61.757 62.300 -0.123 0.000 0.934 19 V CB 2.158 33.899 31.823 -0.137 0.000 1.003 19 V HN 0.807 nan 8.190 nan 0.000 0.451 20 T N 5.177 119.655 114.554 -0.127 0.000 2.921 20 T HA 0.621 4.971 4.350 -0.000 0.000 0.297 20 T C -0.881 173.751 174.700 -0.114 0.000 1.013 20 T CA -0.237 61.782 62.100 -0.135 0.000 0.990 20 T CB 1.085 69.895 68.868 -0.095 0.000 1.023 20 T HN 0.705 nan 8.240 nan 0.000 0.447 21 I N 0.424 120.903 120.570 -0.150 0.000 2.730 21 I HA 0.820 4.990 4.170 -0.000 0.000 0.298 21 I C -0.994 175.143 176.117 0.034 0.000 1.089 21 I CA -0.522 60.740 61.300 -0.063 0.000 1.041 21 I CB 2.647 40.606 38.000 -0.068 0.000 1.235 21 I HN 0.414 nan 8.210 nan 0.000 0.423 22 T N 4.669 119.319 114.554 0.160 0.000 2.912 22 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 22 T C -1.357 173.550 174.700 0.346 0.000 1.030 22 T CA -0.411 61.826 62.100 0.229 0.000 1.020 22 T CB 1.443 70.386 68.868 0.124 0.000 1.056 22 T HN 0.777 nan 8.240 nan 0.000 0.480 23 c N 3.403 122.228 118.600 0.374 0.000 2.642 23 c HA 0.672 5.242 4.570 -0.000 0.000 0.344 23 c C -1.178 173.081 174.090 0.282 0.000 1.110 23 c CA -0.681 55.832 56.329 0.306 0.000 1.298 23 c CB 0.415 43.079 42.510 0.257 0.000 1.827 23 c HN 0.939 nan 8.230 nan 0.000 0.467 24 R N 4.113 124.722 120.500 0.183 0.000 2.371 24 R HA 0.602 4.942 4.340 -0.000 0.000 0.312 24 R C -0.029 176.343 176.300 0.120 0.000 0.980 24 R CA -0.185 56.010 56.100 0.157 0.000 0.867 24 R CB 1.770 32.129 30.300 0.098 0.000 1.163 24 R HN 0.891 nan 8.270 nan 0.000 0.492 25 A N 1.368 124.280 122.820 0.154 0.000 2.425 25 A HA 0.100 4.420 4.320 -0.000 0.000 0.249 25 A C 1.165 178.784 177.584 0.057 0.000 1.084 25 A CA -0.153 51.933 52.037 0.081 0.000 0.781 25 A CB 0.506 19.563 19.000 0.096 0.000 1.019 25 A HN 0.831 nan 8.150 nan 0.000 0.490 26 S N 0.572 116.293 115.700 0.035 0.000 2.603 26 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 26 S C 0.434 175.048 174.600 0.024 0.000 0.967 26 S CA 0.518 58.736 58.200 0.030 0.000 0.920 26 S CB -0.479 62.739 63.200 0.029 0.000 0.773 26 S HN 1.006 nan 8.310 nan 0.000 0.529 27 Q N -0.444 119.366 119.800 0.017 0.000 2.633 27 Q HA 0.300 4.640 4.340 -0.000 0.000 0.289 27 Q C -2.075 173.900 176.000 -0.042 0.000 0.940 27 Q CA -0.953 54.852 55.803 0.003 0.000 0.785 27 Q CB 0.264 29.017 28.738 0.025 0.000 1.467 27 Q HN 0.026 nan 8.270 nan 0.000 0.401 28 D N 0.892 121.250 120.400 -0.070 0.000 2.531 28 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 28 D C -0.491 175.570 176.300 -0.399 0.000 1.144 28 D CA 0.524 54.426 54.000 -0.163 0.000 0.869 28 D CB 1.376 42.093 40.800 -0.138 0.000 1.160 28 D HN 0.386 nan 8.370 nan 0.000 0.484 29 V N 3.182 122.807 119.914 -0.482 0.000 3.199 29 V HA 0.048 4.168 4.120 -0.000 0.000 0.331 29 V C 0.954 176.557 176.094 -0.820 0.000 1.446 29 V CA 0.771 62.562 62.300 -0.849 0.000 1.120 29 V CB -0.487 31.147 31.823 -0.314 0.000 1.051 29 V HN 0.867 nan 8.190 nan 0.000 0.495 30 S N 1.309 116.620 115.700 -0.648 0.000 4.112 30 S HA -0.320 4.150 4.470 -0.000 0.000 0.602 30 S C 1.339 175.954 174.600 0.025 0.000 1.939 30 S CA 2.649 60.641 58.200 -0.347 0.000 4.230 30 S CB -1.174 61.717 63.200 -0.516 0.000 0.245 30 S HN 1.316 nan 8.310 nan 0.000 0.530 31 T N -0.713 113.893 114.554 0.086 0.000 3.228 31 T HA 0.717 5.067 4.350 -0.000 0.000 0.278 31 T C -0.098 174.701 174.700 0.165 0.000 1.014 31 T CA 0.675 62.922 62.100 0.245 0.000 0.904 31 T CB 0.562 69.570 68.868 0.232 0.000 1.110 31 T HN 1.184 nan 8.240 nan 0.000 0.541 32 A N 1.457 124.322 122.820 0.075 0.000 3.056 32 A HA 0.649 4.969 4.320 -0.000 0.000 0.274 32 A C -0.118 177.398 177.584 -0.113 0.000 1.661 32 A CA -0.421 51.662 52.037 0.076 0.000 1.363 32 A CB -0.491 18.657 19.000 0.247 0.000 1.139 32 A HN 0.451 nan 8.150 nan 0.000 0.598 33 V N 0.839 120.633 119.914 -0.199 0.000 2.709 33 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 33 V C 0.241 176.218 176.094 -0.195 0.000 1.062 33 V CA -0.289 61.771 62.300 -0.400 0.000 0.901 33 V CB 1.775 33.036 31.823 -0.936 0.000 1.003 33 V HN 0.867 nan 8.190 nan 0.000 0.425 34 A N 3.639 126.318 122.820 -0.235 0.000 2.356 34 A HA 0.930 5.250 4.320 -0.000 0.000 0.323 34 A C -1.826 175.551 177.584 -0.345 0.000 1.119 34 A CA -0.538 51.400 52.037 -0.164 0.000 0.790 34 A CB 1.151 20.067 19.000 -0.140 0.000 1.273 34 A HN 0.784 nan 8.150 nan 0.000 0.452 35 W N 0.104 121.304 121.300 -0.167 0.000 2.702 35 W HA 0.665 5.324 4.660 -0.002 0.000 0.331 35 W C -1.134 175.239 176.519 -0.243 0.000 1.049 35 W CA 0.017 57.337 57.345 -0.042 0.000 1.230 35 W CB 1.313 30.805 29.460 0.055 0.000 1.408 35 W HN 0.603 nan 8.180 nan 0.000 0.492 36 Y N 0.883 121.409 120.300 0.377 0.000 2.524 36 Y HA 0.426 4.976 4.550 -0.000 0.000 0.344 36 Y C -0.087 175.921 175.900 0.179 0.000 1.012 36 Y CA -1.391 56.842 58.100 0.221 0.000 1.068 36 Y CB 2.148 40.709 38.460 0.168 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.390 122.282 119.800 0.152 0.000 2.333 37 Q HA 0.324 4.664 4.340 -0.000 0.000 0.268 37 Q C -1.497 174.445 176.000 -0.096 0.000 1.007 37 Q CA -0.827 54.880 55.803 -0.159 0.000 0.810 37 Q CB 1.622 30.227 28.738 -0.222 0.000 1.264 37 Q HN 0.764 nan 8.270 nan 0.000 0.452 38 Q N 3.888 123.598 119.800 -0.149 0.000 2.357 38 Q HA 0.329 4.669 4.340 -0.000 0.000 0.266 38 Q C -1.249 174.661 176.000 -0.149 0.000 1.021 38 Q CA -0.465 55.292 55.803 -0.076 0.000 0.784 38 Q CB 1.178 29.950 28.738 0.057 0.000 1.243 38 Q HN 0.471 nan 8.270 nan 0.000 0.465 39 K N 3.796 124.136 120.400 -0.099 0.000 2.098 39 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 39 K C -2.431 174.155 176.600 -0.023 0.000 0.999 39 K CA -1.894 54.352 56.287 -0.069 0.000 0.924 39 K CB 0.698 33.195 32.500 -0.005 0.000 1.028 39 K HN 0.421 nan 8.250 nan 0.000 0.466 40 P HA -0.024 nan 4.420 nan 0.000 0.263 40 P C 0.275 177.602 177.300 0.044 0.000 1.195 40 P CA 0.641 63.773 63.100 0.053 0.000 0.762 40 P CB 0.441 32.231 31.700 0.150 0.000 0.799 41 G N 1.386 110.202 108.800 0.026 0.000 2.168 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 41 G C 0.149 175.052 174.900 0.004 0.000 0.997 41 G CA 0.172 45.281 45.100 0.016 0.000 0.708 41 G HN 0.491 nan 8.290 nan 0.000 0.520 42 K N -0.549 119.849 120.400 -0.003 0.000 2.395 42 K HA 0.853 5.173 4.320 -0.000 0.000 0.245 42 K C 0.347 176.930 176.600 -0.028 0.000 1.017 42 K CA -0.148 56.133 56.287 -0.009 0.000 0.852 42 K CB 1.622 34.122 32.500 0.000 0.000 1.311 42 K HN 0.617 nan 8.250 nan 0.000 0.452 43 A N 2.034 124.836 122.820 -0.031 0.000 2.322 43 A HA 0.531 4.851 4.320 -0.000 0.000 0.269 43 A C -2.130 175.427 177.584 -0.044 0.000 1.094 43 A CA -1.155 50.851 52.037 -0.053 0.000 0.807 43 A CB -0.415 18.556 19.000 -0.048 0.000 1.047 43 A HN 0.383 nan 8.150 nan 0.000 0.487 44 P HA 0.269 nan 4.420 nan 0.000 0.272 44 P C -1.018 176.307 177.300 0.041 0.000 1.223 44 P CA -0.047 63.038 63.100 -0.024 0.000 0.784 44 P CB 0.582 32.221 31.700 -0.102 0.000 0.923 45 K N 1.351 121.807 120.400 0.094 0.000 2.324 45 K HA 0.392 4.712 4.320 -0.000 0.000 0.253 45 K C -0.453 176.223 176.600 0.127 0.000 0.932 45 K CA -1.194 55.152 56.287 0.097 0.000 0.799 45 K CB 1.787 34.317 32.500 0.050 0.000 1.154 45 K HN 0.289 nan 8.250 nan 0.000 0.425 46 L N 3.785 125.022 121.223 0.024 0.000 2.455 46 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 46 L C 0.345 177.141 176.870 -0.123 0.000 1.174 46 L CA 0.611 55.314 54.840 -0.229 0.000 0.869 46 L CB 0.153 41.918 42.059 -0.491 0.000 1.130 46 L HN 0.744 nan 8.230 nan 0.000 0.474 47 L N 5.020 126.178 121.223 -0.107 0.000 2.435 47 L HA 0.316 4.656 4.340 -0.000 0.000 0.195 47 L C 0.080 177.004 176.870 0.089 0.000 1.072 47 L CA 0.107 54.927 54.840 -0.033 0.000 0.833 47 L CB 0.123 42.103 42.059 -0.132 0.000 1.081 47 L HN 0.442 nan 8.230 nan 0.000 0.485 48 I N -0.281 120.352 120.570 0.105 0.000 2.582 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 48 I C -1.234 175.007 176.117 0.206 0.000 1.066 48 I CA -0.596 60.807 61.300 0.173 0.000 1.053 48 I CB 2.004 40.144 38.000 0.232 0.000 1.241 48 I HN 0.026 nan 8.210 nan 0.000 0.421 49 Y N 2.006 122.409 120.300 0.171 0.000 2.602 49 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 49 Y C 0.861 176.908 175.900 0.245 0.000 1.029 49 Y CA -1.718 56.453 58.100 0.119 0.000 1.080 49 Y CB 1.088 39.576 38.460 0.048 0.000 1.284 49 Y HN 0.625 nan 8.280 nan 0.000 0.485 50 S N 0.802 116.678 115.700 0.294 0.000 3.491 50 S HA -0.154 4.316 4.470 -0.000 0.000 0.371 50 S C 1.017 175.815 174.600 0.330 0.000 0.980 50 S CA 1.515 59.880 58.200 0.276 0.000 1.204 50 S CB -1.668 61.669 63.200 0.228 0.000 0.915 50 S HN 2.503 nan 8.310 nan 0.000 0.482 51 A N -0.949 122.025 122.820 0.257 0.000 2.624 51 A HA -0.288 4.032 4.320 -0.000 0.000 0.235 51 A C 1.554 179.284 177.584 0.242 0.000 0.588 51 A CA 2.132 54.361 52.037 0.321 0.000 1.172 51 A CB -2.489 16.753 19.000 0.402 0.000 1.370 51 A HN 2.231 nan 8.150 nan 0.000 0.695 52 S N -2.106 113.660 115.700 0.110 0.000 2.893 52 S HA 0.626 5.096 4.470 -0.000 0.000 0.258 52 S C -0.160 174.227 174.600 -0.354 0.000 1.034 52 S CA 0.130 58.251 58.200 -0.131 0.000 1.167 52 S CB -0.093 62.953 63.200 -0.255 0.000 1.137 52 S HN 0.762 nan 8.310 nan 0.000 0.650 53 F N 2.059 121.845 119.950 -0.273 0.000 2.415 53 F HA 0.634 5.161 4.527 -0.000 0.000 0.348 53 F C 0.080 175.651 175.800 -0.382 0.000 1.119 53 F CA -1.306 56.431 58.000 -0.438 0.000 1.069 53 F CB 0.949 39.409 39.000 -0.900 0.000 1.124 53 F HN 0.059 nan 8.300 nan 0.000 0.472 54 L N 4.342 125.573 121.223 0.012 0.000 2.380 54 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 54 L C -0.499 176.535 176.870 0.273 0.000 1.138 54 L CA -0.279 54.630 54.840 0.115 0.000 0.832 54 L CB 0.003 42.118 42.059 0.093 0.000 1.124 54 L HN 0.511 nan 8.230 nan 0.000 0.454 55 Y N 2.402 122.825 120.300 0.206 0.000 2.316 55 Y HA 0.312 4.862 4.550 0.000 0.000 0.324 55 Y C 0.659 176.649 175.900 0.149 0.000 1.267 55 Y CA -0.526 57.732 58.100 0.263 0.000 1.311 55 Y CB 0.991 39.575 38.460 0.207 0.000 1.267 55 Y HN 0.683 nan 8.280 nan 0.000 0.516 56 S N 2.339 117.674 115.700 -0.607 0.000 2.552 56 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 56 S C 0.910 175.414 174.600 -0.160 0.000 1.304 56 S CA 0.827 58.815 58.200 -0.354 0.000 1.063 56 S CB 0.072 62.998 63.200 -0.456 0.000 0.848 56 S HN 1.278 nan 8.310 nan 0.000 0.499 57 G N 1.503 110.280 108.800 -0.039 0.000 2.199 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 57 G C 0.074 175.018 174.900 0.073 0.000 0.982 57 G CA -0.030 45.083 45.100 0.022 0.000 0.632 57 G HN 0.765 nan 8.290 nan 0.000 0.529 58 V N 3.538 123.508 119.914 0.093 0.000 2.461 58 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 58 V C -0.913 175.287 176.094 0.176 0.000 1.047 58 V CA -1.297 61.077 62.300 0.123 0.000 0.955 58 V CB 1.095 32.976 31.823 0.098 0.000 0.988 58 V HN 0.295 nan 8.190 nan 0.000 0.471 59 P HA 0.098 nan 4.420 nan 0.000 0.269 59 P C 0.845 178.276 177.300 0.218 0.000 1.209 59 P CA -0.143 63.084 63.100 0.212 0.000 0.776 59 P CB 0.796 32.620 31.700 0.207 0.000 0.876 60 S N 2.206 117.967 115.700 0.102 0.000 2.500 60 S HA -0.177 4.293 4.470 -0.000 0.000 0.239 60 S C 1.546 176.149 174.600 0.005 0.000 0.989 60 S CA 0.446 58.681 58.200 0.057 0.000 0.951 60 S CB -0.798 62.414 63.200 0.021 0.000 0.759 60 S HN 0.628 nan 8.310 nan 0.000 0.523 61 R N -0.051 120.418 120.500 -0.053 0.000 2.285 61 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 61 R C -0.366 175.745 176.300 -0.316 0.000 1.068 61 R CA 0.382 56.355 56.100 -0.211 0.000 1.004 61 R CB -0.544 29.571 30.300 -0.309 0.000 0.873 61 R HN 0.400 nan 8.270 nan 0.000 0.467 62 F N 1.458 121.382 119.950 -0.044 0.000 2.379 62 F HA 0.384 4.911 4.527 -0.001 0.000 0.332 62 F C 0.598 176.343 175.800 -0.091 0.000 1.096 62 F CA -0.167 57.789 58.000 -0.074 0.000 1.105 62 F CB 1.755 40.737 39.000 -0.030 0.000 1.189 62 F HN 0.120 nan 8.300 nan 0.000 0.515 63 S N 1.024 116.751 115.700 0.046 0.000 2.567 63 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 63 S C -0.986 173.549 174.600 -0.108 0.000 1.152 63 S CA -0.490 57.689 58.200 -0.035 0.000 0.835 63 S CB 1.554 64.715 63.200 -0.066 0.000 1.115 63 S HN 1.091 nan 8.310 nan 0.000 0.459 64 G N 0.003 108.747 108.800 -0.094 0.000 2.672 64 G HA2 0.788 4.748 3.960 -0.000 0.000 0.292 64 G HA3 0.788 4.748 3.960 -0.000 0.000 0.292 64 G C -1.234 173.660 174.900 -0.010 0.000 1.375 64 G CA -0.622 44.427 45.100 -0.085 0.000 0.890 64 G HN 1.070 nan 8.290 nan 0.000 0.476 65 S N -2.026 113.716 115.700 0.069 0.000 2.587 65 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 65 S C -0.177 174.488 174.600 0.108 0.000 1.154 65 S CA 0.592 58.824 58.200 0.053 0.000 0.824 65 S CB 1.534 64.721 63.200 -0.021 0.000 1.118 65 S HN 2.532 nan 8.310 nan 0.000 0.462 66 G N 0.954 109.751 108.800 -0.005 0.000 2.355 66 G HA2 0.430 4.390 3.960 -0.000 0.000 0.619 66 G HA3 0.430 4.390 3.960 -0.000 0.000 0.619 66 G C -0.855 173.873 174.900 -0.286 0.000 1.337 66 G CA 0.188 45.148 45.100 -0.234 0.000 0.993 66 G HN 1.881 nan 8.290 nan 0.000 0.599 67 S N -1.521 113.829 115.700 -0.583 0.000 2.615 67 S HA 0.939 5.409 4.470 -0.000 0.000 0.268 67 S C 1.121 175.453 174.600 -0.447 0.000 1.146 67 S CA 0.714 58.700 58.200 -0.357 0.000 0.818 67 S CB 1.220 64.337 63.200 -0.138 0.000 1.111 67 S HN 3.051 nan 8.310 nan 0.000 0.465 68 G N 1.444 110.129 108.800 -0.190 0.000 3.274 68 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.313 68 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.313 68 G C 0.899 175.751 174.900 -0.081 0.000 1.295 68 G CA 1.796 46.803 45.100 -0.154 0.000 1.004 68 G HN 2.322 nan 8.290 nan 0.000 0.614 69 T N -2.598 111.858 114.554 -0.163 0.000 3.041 69 T HA 0.464 4.814 4.350 -0.000 0.000 0.276 69 T C -0.194 174.475 174.700 -0.051 0.000 0.948 69 T CA 1.045 63.148 62.100 0.006 0.000 0.885 69 T CB 0.859 69.724 68.868 -0.004 0.000 1.175 69 T HN 0.410 nan 8.240 nan 0.000 0.529 70 D N 1.044 121.204 120.400 -0.399 0.000 2.344 70 D HA 0.647 5.287 4.640 -0.000 0.000 0.239 70 D C -1.338 174.604 176.300 -0.596 0.000 1.064 70 D CA -0.266 53.565 54.000 -0.282 0.000 0.829 70 D CB 1.089 41.777 40.800 -0.186 0.000 1.129 70 D HN 0.242 nan 8.370 nan 0.000 0.506 71 F N 0.424 120.446 119.950 0.119 0.000 2.565 71 F HA 0.544 5.070 4.527 -0.001 0.000 0.313 71 F C 0.478 176.448 175.800 0.283 0.000 1.091 71 F CA -0.884 57.242 58.000 0.211 0.000 0.915 71 F CB 2.255 41.418 39.000 0.272 0.000 1.208 71 F HN 0.062 nan 8.300 nan 0.000 0.453 72 T N 0.742 115.492 114.554 0.328 0.000 2.876 72 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 72 T C -1.557 173.032 174.700 -0.185 0.000 1.014 72 T CA -0.769 61.389 62.100 0.097 0.000 0.986 72 T CB 1.813 70.679 68.868 -0.002 0.000 1.021 72 T HN 0.558 nan 8.240 nan 0.000 0.458 73 L N 2.272 123.136 121.223 -0.598 0.000 2.313 73 L HA 0.727 5.067 4.340 -0.000 0.000 0.283 73 L C -0.498 176.099 176.870 -0.455 0.000 1.013 73 L CA 0.062 54.403 54.840 -0.832 0.000 0.816 73 L CB 1.851 42.972 42.059 -1.564 0.000 1.236 73 L HN 0.941 nan 8.230 nan 0.000 0.419 74 T N 6.277 120.651 114.554 -0.301 0.000 2.823 74 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 74 T C -0.173 174.383 174.700 -0.240 0.000 0.998 74 T CA -0.218 61.742 62.100 -0.233 0.000 0.994 74 T CB 0.981 69.746 68.868 -0.172 0.000 0.960 74 T HN 0.430 nan 8.240 nan 0.000 0.448 75 I N 2.748 123.145 120.570 -0.289 0.000 2.321 75 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 75 I C 1.461 177.413 176.117 -0.275 0.000 0.998 75 I CA -0.547 60.515 61.300 -0.396 0.000 1.227 75 I CB 1.750 39.485 38.000 -0.442 0.000 1.368 75 I HN 0.742 nan 8.210 nan 0.000 0.466 76 S N 2.701 118.246 115.700 -0.258 0.000 2.496 76 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 76 S C 0.789 175.299 174.600 -0.150 0.000 0.996 76 S CA 0.104 58.201 58.200 -0.173 0.000 0.927 76 S CB 0.154 63.267 63.200 -0.145 0.000 0.774 76 S HN 0.649 nan 8.310 nan 0.000 0.524 77 S N 0.535 116.129 115.700 -0.178 0.000 2.612 77 S HA 0.328 4.798 4.470 -0.000 0.000 0.167 77 S C -0.914 173.601 174.600 -0.142 0.000 0.961 77 S CA -0.769 57.352 58.200 -0.132 0.000 1.085 77 S CB -0.152 62.983 63.200 -0.107 0.000 1.477 77 S HN 0.392 nan 8.310 nan 0.000 0.413 78 L N 4.319 125.467 121.223 -0.125 0.000 2.578 78 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 78 L C 0.091 176.926 176.870 -0.057 0.000 1.227 78 L CA 1.388 56.168 54.840 -0.099 0.000 0.900 78 L CB 0.421 42.445 42.059 -0.058 0.000 1.144 78 L HN 0.603 nan 8.230 nan 0.000 0.496 79 Q N 5.949 125.731 119.800 -0.030 0.000 2.297 79 Q HA 0.404 4.744 4.340 -0.000 0.000 0.268 79 Q C -1.848 174.176 176.000 0.040 0.000 1.045 79 Q CA -2.007 53.796 55.803 0.000 0.000 0.861 79 Q CB 0.805 29.547 28.738 0.008 0.000 1.344 79 Q HN 0.368 nan 8.270 nan 0.000 0.452 80 P HA -0.202 nan 4.420 nan 0.000 0.216 80 P C 0.910 178.263 177.300 0.089 0.000 1.150 80 P CA 1.415 64.532 63.100 0.028 0.000 0.837 80 P CB 0.334 32.021 31.700 -0.022 0.000 0.786 81 E N -0.225 120.030 120.200 0.091 0.000 2.209 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 81 E C 0.783 177.501 176.600 0.196 0.000 0.993 81 E CA 1.236 57.714 56.400 0.129 0.000 0.819 81 E CB -1.190 28.577 29.700 0.112 0.000 0.745 81 E HN 0.342 nan 8.360 nan 0.000 0.477 82 D N 0.476 121.010 120.400 0.223 0.000 2.349 82 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 82 D C 0.253 176.752 176.300 0.333 0.000 1.029 82 D CA -0.066 54.125 54.000 0.319 0.000 0.879 82 D CB -0.573 40.398 40.800 0.286 0.000 0.906 82 D HN 0.131 nan 8.370 nan 0.000 0.528 83 F N 1.894 121.923 119.950 0.133 0.000 2.602 83 F HA 0.248 4.773 4.527 -0.004 0.000 0.385 83 F C 0.267 176.111 175.800 0.073 0.000 1.063 83 F CA -0.161 57.903 58.000 0.106 0.000 1.233 83 F CB 0.239 39.267 39.000 0.046 0.000 1.067 83 F HN 0.012 nan 8.300 nan 0.000 0.564 84 A N 3.508 125.931 122.820 -0.661 0.000 2.519 84 A HA 0.463 4.783 4.320 -0.000 0.000 0.298 84 A C -0.963 176.327 177.584 -0.489 0.000 0.963 84 A CA -0.768 50.934 52.037 -0.558 0.000 0.624 84 A CB 0.193 18.902 19.000 -0.486 0.000 1.356 84 A HN 0.611 nan 8.150 nan 0.000 0.441 85 T N 1.422 115.709 114.554 -0.444 0.000 2.795 85 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 85 T C -1.193 173.204 174.700 -0.504 0.000 0.980 85 T CA 0.312 62.191 62.100 -0.368 0.000 1.012 85 T CB 0.239 68.920 68.868 -0.312 0.000 0.936 85 T HN 0.366 nan 8.240 nan 0.000 0.457 86 Y N 1.990 122.137 120.300 -0.255 0.000 2.341 86 Y HA 0.509 5.058 4.550 -0.001 0.000 0.337 86 Y C -0.447 175.355 175.900 -0.163 0.000 1.014 86 Y CA -0.942 57.125 58.100 -0.055 0.000 1.111 86 Y CB 0.968 39.499 38.460 0.117 0.000 1.194 86 Y HN 0.576 nan 8.280 nan 0.000 0.462 87 Y N 1.774 122.303 120.300 0.382 0.000 2.393 87 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 87 Y C 0.117 176.148 175.900 0.219 0.000 0.988 87 Y CA -1.474 56.793 58.100 0.279 0.000 1.078 87 Y CB 1.270 39.829 38.460 0.165 0.000 1.203 87 Y HN 0.729 nan 8.280 nan 0.000 0.453 88 c N 1.979 120.577 118.600 -0.004 0.000 2.405 88 c HA 0.722 5.292 4.570 -0.000 0.000 0.365 88 c C -0.356 173.675 174.090 -0.098 0.000 1.233 88 c CA -0.663 55.324 56.329 -0.572 0.000 2.230 88 c CB 0.947 42.696 42.510 -1.268 0.000 2.443 88 c HN 0.893 nan 8.230 nan 0.000 0.556 89 Q N 1.449 121.136 119.800 -0.187 0.000 2.375 89 Q HA 0.493 4.833 4.340 -0.000 0.000 0.271 89 Q C -1.130 174.674 176.000 -0.326 0.000 1.074 89 Q CA -0.194 55.440 55.803 -0.281 0.000 0.808 89 Q CB 2.025 30.581 28.738 -0.303 0.000 1.327 89 Q HN 0.925 nan 8.270 nan 0.000 0.441 90 Q N 0.834 120.454 119.800 -0.301 0.000 2.243 90 Q HA 0.603 4.943 4.340 -0.000 0.000 0.252 90 Q C -0.940 174.970 176.000 -0.151 0.000 0.909 90 Q CA -0.217 55.451 55.803 -0.224 0.000 0.922 90 Q CB 1.650 30.298 28.738 -0.151 0.000 1.215 90 Q HN 0.546 nan 8.270 nan 0.000 0.427 91 A N 3.556 126.337 122.820 -0.064 0.000 2.911 91 A HA 0.181 4.501 4.320 -0.000 0.000 0.304 91 A C -0.168 177.471 177.584 0.092 0.000 1.144 91 A CA -0.683 51.345 52.037 -0.015 0.000 0.988 91 A CB -0.780 18.216 19.000 -0.007 0.000 1.141 91 A HN 1.007 nan 8.150 nan 0.000 0.552 92 W N 0.063 121.284 121.300 -0.131 0.000 2.922 92 W HA 0.424 5.084 4.660 -0.000 0.000 0.260 92 W C 0.700 177.118 176.519 -0.168 0.000 1.088 92 W CA 0.864 58.136 57.345 -0.122 0.000 1.694 92 W CB 0.058 29.457 29.460 -0.101 0.000 1.064 92 W HN 0.409 nan 8.180 nan 0.000 0.611 93 A N 0.321 123.117 122.820 -0.040 0.000 2.310 93 A HA 0.107 4.427 4.320 -0.000 0.000 0.260 93 A C 0.287 177.734 177.584 -0.229 0.000 1.112 93 A CA 0.067 51.978 52.037 -0.211 0.000 0.804 93 A CB -0.251 18.731 19.000 -0.029 0.000 1.081 93 A HN 0.364 nan 8.150 nan 0.000 0.499 94 Y N -0.546 119.694 120.300 -0.100 0.000 2.274 94 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 94 Y C 0.768 176.624 175.900 -0.072 0.000 1.145 94 Y CA 1.106 59.152 58.100 -0.091 0.000 1.203 94 Y CB -0.351 38.063 38.460 -0.076 0.000 0.984 94 Y HN 0.283 nan 8.280 nan 0.000 0.533 95 L N 2.375 123.652 121.223 0.090 0.000 2.276 95 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 95 L C -2.453 174.395 176.870 -0.037 0.000 1.024 95 L CA -2.233 52.621 54.840 0.023 0.000 0.826 95 L CB 1.092 43.168 42.059 0.028 0.000 1.211 95 L HN -0.203 nan 8.230 nan 0.000 0.422 96 P HA 0.097 nan 4.420 nan 0.000 0.267 96 P C -0.457 176.718 177.300 -0.208 0.000 1.200 96 P CA 0.050 63.038 63.100 -0.186 0.000 0.772 96 P CB 0.715 32.267 31.700 -0.247 0.000 0.855 97 T N -0.646 113.738 114.554 -0.284 0.000 2.933 97 T HA 0.667 5.017 4.350 -0.000 0.000 0.305 97 T C -0.837 173.654 174.700 -0.348 0.000 1.092 97 T CA -0.657 61.315 62.100 -0.214 0.000 1.008 97 T CB 0.646 69.463 68.868 -0.084 0.000 1.102 97 T HN 0.012 nan 8.240 nan 0.000 0.469 98 F N 0.888 120.796 119.950 -0.070 0.000 2.425 98 F HA 0.671 5.199 4.527 0.001 0.000 0.331 98 F C 1.440 177.236 175.800 -0.007 0.000 1.085 98 F CA -0.441 57.521 58.000 -0.065 0.000 1.028 98 F CB 1.448 40.365 39.000 -0.138 0.000 1.177 98 F HN 1.007 nan 8.300 nan 0.000 0.487 99 G N 0.854 109.786 108.800 0.220 0.000 2.667 99 G HA2 0.116 4.076 3.960 -0.000 0.000 0.250 99 G HA3 0.116 4.076 3.960 -0.000 0.000 0.250 99 G C 0.569 175.640 174.900 0.284 0.000 1.212 99 G CA -0.460 44.752 45.100 0.186 0.000 0.874 99 G HN 0.698 nan 8.290 nan 0.000 0.561 100 Q N 0.053 119.973 119.800 0.200 0.000 2.472 100 Q HA 0.212 4.552 4.340 -0.000 0.000 0.208 100 Q C 0.808 176.936 176.000 0.214 0.000 0.958 100 Q CA 1.035 56.957 55.803 0.198 0.000 0.932 100 Q CB -0.363 28.447 28.738 0.120 0.000 1.007 100 Q HN 1.852 nan 8.270 nan 0.000 0.508 101 G N 0.132 108.999 108.800 0.112 0.000 2.712 101 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 101 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 101 G C -0.943 173.877 174.900 -0.134 0.000 1.181 101 G CA -0.287 44.615 45.100 -0.329 0.000 0.762 101 G HN 0.184 nan 8.290 nan 0.000 0.641 102 T N 2.050 116.524 114.554 -0.134 0.000 2.864 102 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 102 T C 0.234 174.939 174.700 0.008 0.000 1.011 102 T CA -0.612 61.489 62.100 0.002 0.000 0.975 102 T CB 1.518 70.442 68.868 0.093 0.000 0.962 102 T HN 0.693 nan 8.240 nan 0.000 0.448 103 K N 3.209 123.605 120.400 -0.006 0.000 2.312 103 K HA 0.416 4.736 4.320 -0.000 0.000 0.287 103 K C -0.717 175.913 176.600 0.050 0.000 1.062 103 K CA -0.387 55.890 56.287 -0.017 0.000 0.934 103 K CB 0.444 32.935 32.500 -0.014 0.000 1.027 103 K HN 0.322 nan 8.250 nan 0.000 0.478 104 V N 5.697 125.651 119.914 0.066 0.000 2.294 104 V HA 0.140 4.260 4.120 -0.000 0.000 0.272 104 V C -0.212 176.012 176.094 0.215 0.000 1.027 104 V CA -0.619 61.762 62.300 0.135 0.000 0.823 104 V CB 0.832 32.775 31.823 0.200 0.000 1.030 104 V HN 0.835 nan 8.190 nan 0.000 0.457 105 E N 4.511 124.887 120.200 0.293 0.000 2.312 105 E HA 0.532 4.882 4.350 -0.000 0.000 0.259 105 E C -0.779 176.001 176.600 0.300 0.000 1.122 105 E CA -0.719 55.955 56.400 0.456 0.000 0.922 105 E CB 1.277 31.192 29.700 0.359 0.000 1.109 105 E HN 0.371 nan 8.360 nan 0.000 0.442 106 I N 1.343 122.039 120.570 0.211 0.000 2.509 106 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 106 I C -0.230 175.920 176.117 0.054 0.000 1.020 106 I CA -0.870 60.480 61.300 0.084 0.000 1.088 106 I CB 1.449 39.444 38.000 -0.009 0.000 1.267 106 I HN 0.403 nan 8.210 nan 0.000 0.430 107 K N 5.788 126.210 120.400 0.036 0.000 2.143 107 K HA 0.636 4.956 4.320 -0.000 0.000 0.272 107 K C -0.414 176.090 176.600 -0.160 0.000 1.001 107 K CA -0.264 56.042 56.287 0.031 0.000 0.915 107 K CB 1.251 33.800 32.500 0.083 0.000 1.047 107 K HN 0.762 nan 8.250 nan 0.000 0.458 108 R N -0.152 120.138 120.500 -0.350 0.000 2.829 108 R HA 0.411 4.751 4.340 -0.000 0.000 0.267 108 R C -1.055 175.096 176.300 -0.247 0.000 1.051 108 R CA -0.847 55.032 56.100 -0.369 0.000 0.927 108 R CB -0.220 29.777 30.300 -0.505 0.000 1.292 108 R HN 0.578 nan 8.270 nan 0.000 0.445 109 T N -1.626 112.843 114.554 -0.141 0.000 2.849 109 T HA 0.363 4.713 4.350 -0.000 0.000 0.284 109 T C 0.239 175.006 174.700 0.110 0.000 1.004 109 T CA -0.582 61.522 62.100 0.007 0.000 1.021 109 T CB 1.174 70.045 68.868 0.005 0.000 1.013 109 T HN 0.609 nan 8.240 nan 0.000 0.527 110 V N 1.136 121.160 119.914 0.184 0.000 2.655 110 V HA 0.514 4.634 4.120 -0.000 0.000 0.300 110 V C 0.203 176.432 176.094 0.225 0.000 1.044 110 V CA 0.205 62.669 62.300 0.274 0.000 1.095 110 V CB -0.356 31.582 31.823 0.192 0.000 0.952 110 V HN 1.330 nan 8.190 nan 0.000 0.485 111 A N 6.132 129.136 122.820 0.307 0.000 2.393 111 A HA 0.914 5.234 4.320 -0.000 0.000 0.306 111 A C -0.177 177.550 177.584 0.238 0.000 1.050 111 A CA -0.221 51.942 52.037 0.210 0.000 0.724 111 A CB 1.663 20.753 19.000 0.150 0.000 1.248 111 A HN 1.865 nan 8.150 nan 0.000 0.424 112 A N 3.081 125.984 122.820 0.139 0.000 2.327 112 A HA 0.809 5.129 4.320 -0.000 0.000 0.283 112 A C -2.566 175.021 177.584 0.006 0.000 1.127 112 A CA -1.544 50.536 52.037 0.072 0.000 0.810 112 A CB -0.051 18.986 19.000 0.061 0.000 1.066 112 A HN 0.564 nan 8.150 nan 0.000 0.492 113 P HA 0.302 nan 4.420 nan 0.000 0.284 113 P C -0.557 176.695 177.300 -0.079 0.000 1.253 113 P CA -0.276 62.793 63.100 -0.051 0.000 0.800 113 P CB 1.207 32.737 31.700 -0.283 0.000 0.961 114 S N 1.138 116.815 115.700 -0.039 0.000 2.489 114 S HA 0.328 4.798 4.470 -0.000 0.000 0.277 114 S C 0.175 174.566 174.600 -0.349 0.000 1.230 114 S CA -0.502 57.583 58.200 -0.191 0.000 1.053 114 S CB 0.236 63.401 63.200 -0.058 0.000 0.955 114 S HN 0.174 nan 8.310 nan 0.000 0.488 115 V N 4.629 124.206 119.914 -0.562 0.000 2.532 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 115 V C -0.781 174.775 176.094 -0.896 0.000 1.041 115 V CA -0.568 61.427 62.300 -0.507 0.000 0.926 115 V CB 0.795 32.424 31.823 -0.323 0.000 0.992 115 V HN 0.755 nan 8.190 nan 0.000 0.457 116 F N 3.603 123.453 119.950 -0.167 0.000 2.578 116 F HA 0.650 5.176 4.527 -0.002 0.000 0.311 116 F C -0.320 175.226 175.800 -0.423 0.000 1.094 116 F CA -0.549 57.262 58.000 -0.315 0.000 0.923 116 F CB 1.916 40.677 39.000 -0.399 0.000 1.230 116 F HN 0.321 nan 8.300 nan 0.000 0.450 117 I N 2.268 122.657 120.570 -0.301 0.000 2.493 117 I HA 0.614 4.784 4.170 -0.000 0.000 0.298 117 I C -1.679 174.141 176.117 -0.496 0.000 0.998 117 I CA -0.645 60.500 61.300 -0.257 0.000 1.137 117 I CB 1.259 39.230 38.000 -0.049 0.000 1.310 117 I HN 0.431 nan 8.210 nan 0.000 0.445 118 F N 7.508 127.444 119.950 -0.024 0.000 2.507 118 F HA 0.539 5.064 4.527 -0.003 0.000 0.328 118 F C -2.225 173.397 175.800 -0.296 0.000 1.136 118 F CA -2.273 55.651 58.000 -0.128 0.000 0.930 118 F CB 1.423 40.391 39.000 -0.053 0.000 1.166 118 F HN 0.240 nan 8.300 nan 0.000 0.436 119 P HA 0.275 nan 4.420 nan 0.000 0.279 119 P C -2.730 174.469 177.300 -0.169 0.000 1.252 119 P CA -1.802 61.029 63.100 -0.448 0.000 0.811 119 P CB 0.467 31.881 31.700 -0.476 0.000 1.035 120 P HA 0.068 nan 4.420 nan 0.000 0.276 120 P C -0.100 177.150 177.300 -0.083 0.000 1.243 120 P CA 0.012 63.004 63.100 -0.180 0.000 0.768 120 P CB 0.224 31.713 31.700 -0.351 0.000 0.856 121 S N 1.561 117.220 115.700 -0.069 0.000 2.531 121 S HA 0.057 4.527 4.470 -0.000 0.000 0.279 121 S C 0.831 175.421 174.600 -0.016 0.000 1.305 121 S CA -0.333 57.848 58.200 -0.032 0.000 1.058 121 S CB 0.384 63.556 63.200 -0.046 0.000 0.899 121 S HN 0.288 nan 8.310 nan 0.000 0.493 122 D N 2.066 122.474 120.400 0.014 0.000 2.347 122 D HA -0.264 4.376 4.640 -0.000 0.000 0.189 122 D C 1.648 177.952 176.300 0.005 0.000 1.020 122 D CA 2.328 56.343 54.000 0.024 0.000 0.875 122 D CB -0.309 40.509 40.800 0.030 0.000 0.928 122 D HN 0.917 nan 8.370 nan 0.000 0.454 123 E N -0.245 119.951 120.200 -0.007 0.000 2.136 123 E HA -0.360 3.990 4.350 -0.000 0.000 0.208 123 E C 2.026 178.614 176.600 -0.020 0.000 1.035 123 E CA 1.828 58.220 56.400 -0.014 0.000 0.838 123 E CB -0.076 29.610 29.700 -0.023 0.000 0.748 123 E HN 0.419 nan 8.360 nan 0.000 0.459 124 Q N -0.193 119.587 119.800 -0.032 0.000 2.049 124 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 124 Q C 2.262 178.243 176.000 -0.032 0.000 0.971 124 Q CA 1.012 56.789 55.803 -0.043 0.000 0.833 124 Q CB -0.032 28.663 28.738 -0.072 0.000 0.896 124 Q HN 0.236 nan 8.270 nan 0.000 0.434 125 L N 1.517 122.727 121.223 -0.021 0.000 2.089 125 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 125 L C 2.319 179.200 176.870 0.019 0.000 1.079 125 L CA 1.887 56.734 54.840 0.012 0.000 0.758 125 L CB -0.545 41.550 42.059 0.060 0.000 0.891 125 L HN 0.163 nan 8.230 nan 0.000 0.433 126 K N -0.504 119.902 120.400 0.011 0.000 2.063 126 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 126 K C 2.101 178.703 176.600 0.003 0.000 1.048 126 K CA 1.767 58.059 56.287 0.009 0.000 0.928 126 K CB -0.385 32.117 32.500 0.005 0.000 0.713 126 K HN 0.522 nan 8.250 nan 0.000 0.442 127 S N -0.879 114.818 115.700 -0.006 0.000 2.555 127 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 127 S C 1.434 176.030 174.600 -0.006 0.000 0.978 127 S CA 0.702 58.896 58.200 -0.009 0.000 0.934 127 S CB 0.238 63.427 63.200 -0.017 0.000 0.766 127 S HN 0.527 nan 8.310 nan 0.000 0.533 128 G N 1.173 109.972 108.800 -0.001 0.000 3.047 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.203 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.203 128 G C 0.373 175.274 174.900 0.003 0.000 1.444 128 G CA -0.078 45.026 45.100 0.006 0.000 1.020 128 G HN 1.083 nan 8.290 nan 0.000 0.563 129 T N -0.181 114.364 114.554 -0.016 0.000 2.828 129 T HA 0.733 5.082 4.350 -0.000 0.000 0.290 129 T C 0.119 174.775 174.700 -0.073 0.000 1.019 129 T CA 0.804 62.884 62.100 -0.034 0.000 1.031 129 T CB 1.917 70.761 68.868 -0.040 0.000 1.001 129 T HN 2.041 nan 8.240 nan 0.000 0.531 130 A N 0.891 123.638 122.820 -0.122 0.000 2.408 130 A HA 0.641 4.961 4.320 -0.000 0.000 0.295 130 A C -0.327 177.086 177.584 -0.286 0.000 1.040 130 A CA -0.853 51.031 52.037 -0.255 0.000 0.707 130 A CB 1.613 20.364 19.000 -0.414 0.000 1.235 130 A HN 0.717 nan 8.150 nan 0.000 0.418 131 S N 1.246 116.780 115.700 -0.277 0.000 2.566 131 S HA 0.501 4.971 4.470 -0.000 0.000 0.324 131 S C -0.409 174.051 174.600 -0.233 0.000 1.081 131 S CA -0.419 57.644 58.200 -0.228 0.000 1.105 131 S CB 1.128 64.242 63.200 -0.143 0.000 0.981 131 S HN 0.644 nan 8.310 nan 0.000 0.464 132 V N 4.305 124.055 119.914 -0.274 0.000 2.407 132 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 132 V C -0.040 176.057 176.094 0.004 0.000 1.037 132 V CA -0.605 61.594 62.300 -0.170 0.000 0.900 132 V CB 1.314 32.996 31.823 -0.234 0.000 0.983 132 V HN 0.604 nan 8.190 nan 0.000 0.459 133 V N 3.987 124.032 119.914 0.219 0.000 2.513 133 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 133 V C -0.140 176.248 176.094 0.490 0.000 1.035 133 V CA -0.516 62.005 62.300 0.369 0.000 0.889 133 V CB 1.875 33.867 31.823 0.281 0.000 0.988 133 V HN 1.002 nan 8.190 nan 0.000 0.440 134 c N 6.616 125.500 118.600 0.474 0.000 2.322 134 c HA 0.649 5.219 4.570 -0.000 0.000 0.324 134 c C -0.354 173.843 174.090 0.178 0.000 1.284 134 c CA -0.577 55.872 56.329 0.200 0.000 1.606 134 c CB -0.066 42.386 42.510 -0.098 0.000 2.251 134 c HN 0.925 nan 8.230 nan 0.000 0.502 135 L N 6.537 127.855 121.223 0.159 0.000 2.305 135 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 135 L C -1.405 175.567 176.870 0.169 0.000 1.013 135 L CA -0.584 54.397 54.840 0.234 0.000 0.819 135 L CB 1.298 43.585 42.059 0.379 0.000 1.227 135 L HN 0.610 nan 8.230 nan 0.000 0.417 136 L N 5.178 126.502 121.223 0.168 0.000 2.295 136 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 136 L C -0.228 176.843 176.870 0.335 0.000 1.018 136 L CA -0.085 54.839 54.840 0.141 0.000 0.841 136 L CB 1.064 43.116 42.059 -0.011 0.000 1.218 136 L HN 0.484 nan 8.230 nan 0.000 0.424 137 N N 2.468 121.345 118.700 0.294 0.000 2.426 137 N HA 0.331 5.071 4.740 -0.000 0.000 0.275 137 N C -0.475 175.177 175.510 0.237 0.000 1.019 137 N CA -0.207 53.012 53.050 0.282 0.000 0.941 137 N CB 0.526 39.206 38.487 0.322 0.000 1.123 137 N HN 0.415 nan 8.380 nan 0.000 0.486 138 N N 1.197 119.963 118.700 0.109 0.000 2.726 138 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 138 N C -1.502 174.036 175.510 0.047 0.000 1.059 138 N CA 0.883 53.936 53.050 0.005 0.000 0.701 138 N CB -1.509 37.000 38.487 0.036 0.000 0.899 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.815 118.154 119.950 0.032 0.000 2.639 139 F HA 0.876 5.395 4.527 -0.012 0.000 0.339 139 F C -0.326 175.608 175.800 0.223 0.000 1.071 139 F CA -1.368 56.629 58.000 -0.006 0.000 0.994 139 F CB 1.376 40.189 39.000 -0.312 0.000 1.341 139 F HN 0.024 nan 8.300 nan 0.000 0.498 140 Y N 1.272 121.802 120.300 0.383 0.000 2.521 140 Y HA 0.492 5.051 4.550 0.015 0.000 0.328 140 Y C -3.034 173.176 175.900 0.515 0.000 1.151 140 Y CA -2.078 56.271 58.100 0.415 0.000 1.054 140 Y CB 2.244 40.794 38.460 0.149 0.000 1.338 140 Y HN 0.523 nan 8.280 nan 0.000 0.453 141 P HA 0.207 nan 4.420 nan 0.000 0.297 141 P C -0.125 177.210 177.300 0.058 0.000 1.303 141 P CA -0.038 62.641 63.100 -0.702 0.000 0.753 141 P CB 1.040 32.354 31.700 -0.643 0.000 1.281 142 R N -0.472 119.928 120.500 -0.166 0.000 2.235 142 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 142 R C 0.150 176.471 176.300 0.034 0.000 1.059 142 R CA 1.072 57.022 56.100 -0.250 0.000 0.997 142 R CB -1.094 28.663 30.300 -0.905 0.000 0.884 142 R HN 0.298 nan 8.270 nan 0.000 0.462 143 E N 0.554 120.746 120.200 -0.014 0.000 2.376 143 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 143 E C -1.013 175.589 176.600 0.003 0.000 1.009 143 E CA 0.826 57.206 56.400 -0.032 0.000 0.902 143 E CB 1.362 31.012 29.700 -0.083 0.000 0.972 143 E HN 0.419 nan 8.360 nan 0.000 0.439 144 A N 3.158 125.959 122.820 -0.031 0.000 2.560 144 A HA 0.405 4.725 4.320 -0.000 0.000 0.300 144 A C -1.085 176.447 177.584 -0.087 0.000 1.062 144 A CA -0.884 51.109 52.037 -0.074 0.000 0.767 144 A CB 0.880 19.747 19.000 -0.223 0.000 1.288 144 A HN 0.418 nan 8.150 nan 0.000 0.396 145 K N 1.264 121.609 120.400 -0.090 0.000 2.156 145 K HA 0.701 5.021 4.320 -0.000 0.000 0.271 145 K C -1.241 175.292 176.600 -0.112 0.000 0.995 145 K CA -0.412 55.828 56.287 -0.078 0.000 0.890 145 K CB 1.504 33.966 32.500 -0.064 0.000 1.073 145 K HN 0.494 nan 8.250 nan 0.000 0.454 146 V N 5.247 125.098 119.914 -0.105 0.000 2.380 146 V HA 0.160 4.280 4.120 -0.000 0.000 0.268 146 V C -0.741 175.247 176.094 -0.177 0.000 1.008 146 V CA -0.712 61.480 62.300 -0.179 0.000 0.823 146 V CB 1.144 32.856 31.823 -0.186 0.000 1.053 146 V HN 0.794 nan 8.190 nan 0.000 0.446 147 Q N 2.546 122.249 119.800 -0.162 0.000 2.279 147 Q HA 0.304 4.644 4.340 -0.000 0.000 0.256 147 Q C -1.009 174.914 176.000 -0.128 0.000 0.937 147 Q CA -0.317 55.441 55.803 -0.074 0.000 0.933 147 Q CB 1.801 30.522 28.738 -0.027 0.000 1.189 147 Q HN 0.663 nan 8.270 nan 0.000 0.417 148 W N 2.457 123.780 121.300 0.038 0.000 2.303 148 W HA 0.303 4.958 4.660 -0.009 0.000 0.334 148 W C 0.067 176.617 176.519 0.051 0.000 1.197 148 W CA -0.275 57.108 57.345 0.064 0.000 1.262 148 W CB 0.912 30.424 29.460 0.086 0.000 1.153 148 W HN 0.283 nan 8.180 nan 0.000 0.596 149 K N 1.883 122.502 120.400 0.365 0.000 2.637 149 K HA 0.382 4.702 4.320 -0.000 0.000 0.248 149 K C -1.516 175.173 176.600 0.150 0.000 0.971 149 K CA -0.652 55.746 56.287 0.184 0.000 0.858 149 K CB 1.775 34.327 32.500 0.086 0.000 1.170 149 K HN 0.137 nan 8.250 nan 0.000 0.443 150 V N 3.532 123.479 119.914 0.054 0.000 2.333 150 V HA 0.130 4.250 4.120 -0.000 0.000 0.274 150 V C -0.014 175.935 176.094 -0.241 0.000 1.028 150 V CA -0.607 61.615 62.300 -0.130 0.000 0.851 150 V CB 1.048 32.816 31.823 -0.091 0.000 1.000 150 V HN 0.877 nan 8.190 nan 0.000 0.456 151 D N 4.381 124.600 120.400 -0.302 0.000 2.697 151 D HA -0.218 4.422 4.640 -0.000 0.000 0.238 151 D C 0.883 177.100 176.300 -0.138 0.000 1.152 151 D CA 1.134 54.995 54.000 -0.232 0.000 0.666 151 D CB -0.815 39.820 40.800 -0.275 0.000 1.037 151 D HN 0.931 nan 8.370 nan 0.000 0.423 152 N N -1.904 116.739 118.700 -0.094 0.000 2.741 152 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 152 N C -0.583 174.902 175.510 -0.041 0.000 1.112 152 N CA 1.340 54.358 53.050 -0.053 0.000 0.750 152 N CB -0.636 37.820 38.487 -0.051 0.000 1.119 152 N HN 0.617 nan 8.380 nan 0.000 0.561 153 A N 0.174 122.967 122.820 -0.046 0.000 2.287 153 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 153 A C -0.063 177.527 177.584 0.011 0.000 1.220 153 A CA -0.614 51.405 52.037 -0.030 0.000 0.835 153 A CB 0.636 19.599 19.000 -0.060 0.000 1.180 153 A HN 0.204 nan 8.150 nan 0.000 0.500 154 L N 2.290 123.526 121.223 0.021 0.000 2.499 154 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 154 L C 0.936 177.844 176.870 0.062 0.000 1.195 154 L CA 0.695 55.565 54.840 0.049 0.000 0.882 154 L CB -0.048 42.030 42.059 0.033 0.000 1.133 154 L HN 0.629 nan 8.230 nan 0.000 0.483 155 Q N 1.090 120.955 119.800 0.109 0.000 2.195 155 Q HA 0.492 4.832 4.340 -0.000 0.000 0.250 155 Q C 0.218 176.277 176.000 0.098 0.000 0.988 155 Q CA -0.333 55.534 55.803 0.107 0.000 0.911 155 Q CB 2.092 30.920 28.738 0.150 0.000 1.258 155 Q HN 0.812 nan 8.270 nan 0.000 0.475 156 S N -1.162 114.582 115.700 0.073 0.000 2.481 156 S HA 0.367 4.837 4.470 -0.000 0.000 0.267 156 S C 0.916 175.558 174.600 0.069 0.000 1.174 156 S CA 0.001 58.237 58.200 0.059 0.000 1.027 156 S CB 0.023 63.247 63.200 0.039 0.000 1.117 156 S HN 0.696 nan 8.310 nan 0.000 0.495 157 G N 1.013 109.843 108.800 0.052 0.000 3.327 157 G HA2 0.061 4.021 3.960 -0.000 0.000 0.240 157 G HA3 0.061 4.021 3.960 -0.000 0.000 0.240 157 G C 0.684 175.605 174.900 0.036 0.000 1.222 157 G CA -0.131 45.000 45.100 0.051 0.000 0.871 157 G HN 0.790 nan 8.290 nan 0.000 0.525 158 N N 0.717 119.431 118.700 0.024 0.000 2.421 158 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 158 N C 0.557 176.049 175.510 -0.030 0.000 1.198 158 N CA 0.272 53.320 53.050 -0.003 0.000 0.838 158 N CB 0.016 38.496 38.487 -0.012 0.000 1.011 158 N HN 0.248 nan 8.380 nan 0.000 0.463 159 S N -0.894 114.814 115.700 0.013 0.000 2.621 159 S HA 0.527 4.997 4.470 -0.000 0.000 0.302 159 S C -0.523 174.124 174.600 0.078 0.000 1.093 159 S CA -0.790 57.430 58.200 0.033 0.000 1.017 159 S CB 2.188 65.498 63.200 0.183 0.000 1.077 159 S HN 0.210 nan 8.310 nan 0.000 0.517 160 Q N 0.401 120.260 119.800 0.098 0.000 2.305 160 Q HA 0.404 4.744 4.340 -0.000 0.000 0.271 160 Q C -1.344 174.730 176.000 0.122 0.000 1.046 160 Q CA -0.439 55.418 55.803 0.090 0.000 0.798 160 Q CB 2.605 31.376 28.738 0.055 0.000 1.286 160 Q HN 0.743 nan 8.270 nan 0.000 0.435 161 E N 0.822 121.086 120.200 0.106 0.000 2.191 161 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 161 E C -1.091 175.563 176.600 0.090 0.000 0.948 161 E CA -0.451 56.015 56.400 0.109 0.000 0.802 161 E CB 2.164 31.920 29.700 0.094 0.000 1.137 161 E HN 0.253 nan 8.360 nan 0.000 0.397 162 S N 1.451 117.210 115.700 0.099 0.000 2.541 162 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 162 S C -1.184 173.476 174.600 0.101 0.000 1.112 162 S CA -0.624 57.629 58.200 0.087 0.000 0.925 162 S CB 1.249 64.496 63.200 0.079 0.000 1.067 162 S HN 0.242 nan 8.310 nan 0.000 0.479 163 V N 3.102 123.070 119.914 0.090 0.000 2.864 163 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 163 V C 0.434 176.588 176.094 0.101 0.000 1.073 163 V CA -0.840 61.519 62.300 0.099 0.000 0.956 163 V CB 2.088 33.948 31.823 0.062 0.000 1.023 163 V HN 1.005 nan 8.190 nan 0.000 0.435 164 T N -0.215 114.407 114.554 0.114 0.000 2.902 164 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 164 T C -0.145 174.656 174.700 0.169 0.000 0.992 164 T CA -0.750 61.417 62.100 0.111 0.000 1.015 164 T CB 1.339 70.249 68.868 0.070 0.000 1.044 164 T HN 0.571 nan 8.240 nan 0.000 0.520 165 E N 0.831 121.121 120.200 0.151 0.000 2.369 165 E HA 0.122 4.472 4.350 -0.000 0.000 0.255 165 E C 0.243 176.790 176.600 -0.089 0.000 1.172 165 E CA -0.323 56.186 56.400 0.182 0.000 0.932 165 E CB 0.397 30.290 29.700 0.322 0.000 1.040 165 E HN 0.639 nan 8.360 nan 0.000 0.454 166 Q N 0.997 120.469 119.800 -0.547 0.000 2.286 166 Q HA -0.046 4.294 4.340 -0.000 0.000 0.290 166 Q C -0.379 175.265 176.000 -0.593 0.000 1.049 166 Q CA 0.354 55.609 55.803 -0.914 0.000 0.923 166 Q CB 0.277 28.207 28.738 -1.347 0.000 1.183 166 Q HN 0.328 nan 8.270 nan 0.000 0.383 167 D N 0.431 120.591 120.400 -0.401 0.000 2.455 167 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 167 D C 0.756 176.942 176.300 -0.190 0.000 1.138 167 D CA 0.281 54.149 54.000 -0.219 0.000 0.877 167 D CB 0.805 41.499 40.800 -0.176 0.000 1.187 167 D HN 0.491 nan 8.370 nan 0.000 0.451 168 S N 2.561 118.217 115.700 -0.073 0.000 2.555 168 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 168 S C 1.299 175.886 174.600 -0.021 0.000 0.978 168 S CA 0.508 58.705 58.200 -0.006 0.000 0.934 168 S CB 0.082 63.317 63.200 0.058 0.000 0.766 168 S HN 0.489 nan 8.310 nan 0.000 0.533 169 K N 1.022 121.391 120.400 -0.051 0.000 2.273 169 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 169 K C 1.056 177.611 176.600 -0.074 0.000 1.072 169 K CA 1.026 57.286 56.287 -0.045 0.000 0.953 169 K CB 0.136 32.617 32.500 -0.032 0.000 1.043 169 K HN 0.477 nan 8.250 nan 0.000 0.477 170 D N -1.204 119.134 120.400 -0.104 0.000 2.398 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 170 D C -0.183 175.997 176.300 -0.200 0.000 1.094 170 D CA 0.015 53.940 54.000 -0.126 0.000 0.839 170 D CB 0.695 41.436 40.800 -0.098 0.000 0.963 170 D HN -0.071 nan 8.370 nan 0.000 0.506 171 S N -0.969 114.583 115.700 -0.247 0.000 3.380 171 S HA -0.202 4.268 4.470 -0.000 0.000 0.300 171 S C 0.664 174.986 174.600 -0.463 0.000 1.255 171 S CA 1.124 59.102 58.200 -0.369 0.000 0.963 171 S CB -2.625 60.370 63.200 -0.342 0.000 1.106 171 S HN 0.854 nan 8.310 nan 0.000 0.629 172 T N -1.310 113.019 114.554 -0.376 0.000 2.862 172 T HA 0.706 5.056 4.350 -0.000 0.000 0.276 172 T C -0.120 174.245 174.700 -0.559 0.000 0.974 172 T CA -0.564 61.319 62.100 -0.362 0.000 0.966 172 T CB 0.819 69.569 68.868 -0.196 0.000 1.072 172 T HN 0.212 nan 8.240 nan 0.000 0.538 173 Y N -0.762 119.288 120.300 -0.416 0.000 2.528 173 Y HA 0.621 5.190 4.550 0.031 0.000 0.335 173 Y C 0.588 176.054 175.900 -0.723 0.000 1.093 173 Y CA -0.883 56.878 58.100 -0.564 0.000 1.134 173 Y CB 2.509 40.548 38.460 -0.703 0.000 1.253 173 Y HN 0.724 nan 8.280 nan 0.000 0.478 174 S N 1.886 117.477 115.700 -0.182 0.000 2.599 174 S HA 0.719 5.189 4.470 -0.000 0.000 0.287 174 S C -1.722 172.981 174.600 0.171 0.000 1.105 174 S CA -0.812 57.385 58.200 -0.004 0.000 0.899 174 S CB 2.000 65.237 63.200 0.062 0.000 1.100 174 S HN 0.559 nan 8.310 nan 0.000 0.482 175 L N 2.146 123.565 121.223 0.325 0.000 2.455 175 L HA 0.732 5.072 4.340 -0.000 0.000 0.264 175 L C -0.894 176.104 176.870 0.214 0.000 0.968 175 L CA -0.233 54.775 54.840 0.281 0.000 0.827 175 L CB 1.974 44.252 42.059 0.366 0.000 1.317 175 L HN 0.810 nan 8.230 nan 0.000 0.407 176 S N 2.095 117.899 115.700 0.173 0.000 2.503 176 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 176 S C -0.740 173.966 174.600 0.177 0.000 1.087 176 S CA -0.603 57.704 58.200 0.177 0.000 1.042 176 S CB 1.885 65.181 63.200 0.160 0.000 1.043 176 S HN 0.580 nan 8.310 nan 0.000 0.489 177 S N 1.607 117.443 115.700 0.225 0.000 2.605 177 S HA 0.681 5.151 4.470 -0.000 0.000 0.308 177 S C -0.943 173.916 174.600 0.431 0.000 1.113 177 S CA -0.473 57.912 58.200 0.308 0.000 1.049 177 S CB 1.006 64.395 63.200 0.315 0.000 1.001 177 S HN 0.839 nan 8.310 nan 0.000 0.480 178 T N 4.779 119.499 114.554 0.277 0.000 2.807 178 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 178 T C -1.029 173.639 174.700 -0.054 0.000 0.993 178 T CA -0.473 61.706 62.100 0.131 0.000 0.970 178 T CB 1.223 70.126 68.868 0.058 0.000 0.950 178 T HN 0.455 nan 8.240 nan 0.000 0.441 179 L N 3.476 124.485 121.223 -0.358 0.000 2.305 179 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 179 L C -0.349 176.315 176.870 -0.343 0.000 1.013 179 L CA 0.031 54.560 54.840 -0.519 0.000 0.819 179 L CB 1.392 42.766 42.059 -1.143 0.000 1.227 179 L HN 0.628 nan 8.230 nan 0.000 0.417 180 T N 5.784 120.212 114.554 -0.209 0.000 2.794 180 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 180 T C -0.697 173.936 174.700 -0.112 0.000 0.987 180 T CA -0.322 61.686 62.100 -0.153 0.000 0.993 180 T CB 1.276 70.086 68.868 -0.098 0.000 0.939 180 T HN 0.306 nan 8.240 nan 0.000 0.449 181 L N 1.956 123.121 121.223 -0.096 0.000 2.303 181 L HA 0.668 5.008 4.340 -0.000 0.000 0.256 181 L C 0.541 177.410 176.870 -0.002 0.000 1.034 181 L CA -0.713 54.115 54.840 -0.020 0.000 0.832 181 L CB 2.086 44.170 42.059 0.042 0.000 1.403 181 L HN 0.790 nan 8.230 nan 0.000 0.419 182 S N -0.108 115.615 115.700 0.038 0.000 2.655 182 S HA 0.275 4.745 4.470 -0.000 0.000 0.265 182 S C 1.060 175.704 174.600 0.074 0.000 1.240 182 S CA -0.235 57.988 58.200 0.039 0.000 0.986 182 S CB 0.770 63.992 63.200 0.036 0.000 0.985 182 S HN 0.591 nan 8.310 nan 0.000 0.562 183 K N 0.927 121.363 120.400 0.060 0.000 2.000 183 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 183 K C 2.252 178.900 176.600 0.080 0.000 1.053 183 K CA 2.215 58.549 56.287 0.079 0.000 0.946 183 K CB -1.452 31.076 32.500 0.047 0.000 0.723 183 K HN 0.837 nan 8.250 nan 0.000 0.446 184 A N 1.450 124.297 122.820 0.045 0.000 1.978 184 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 184 A C 1.814 179.402 177.584 0.008 0.000 1.170 184 A CA 2.088 54.135 52.037 0.016 0.000 0.636 184 A CB -0.386 18.619 19.000 0.009 0.000 0.810 184 A HN 0.506 nan 8.150 nan 0.000 0.448 185 D N -1.967 118.474 120.400 0.068 0.000 2.120 185 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 185 D C 1.755 178.176 176.300 0.201 0.000 0.972 185 D CA 1.392 55.464 54.000 0.120 0.000 0.837 185 D CB -0.481 40.416 40.800 0.162 0.000 0.989 185 D HN 0.653 nan 8.370 nan 0.000 0.469 186 Y N 2.052 122.413 120.300 0.102 0.000 2.200 186 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 186 Y C 2.226 178.206 175.900 0.134 0.000 1.137 186 Y CA 1.320 59.512 58.100 0.153 0.000 1.163 186 Y CB 0.271 38.747 38.460 0.027 0.000 0.988 186 Y HN -0.156 nan 8.280 nan 0.000 0.518 187 E N 0.294 120.471 120.200 -0.038 0.000 2.110 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 187 E C 1.881 178.367 176.600 -0.190 0.000 0.988 187 E CA 0.959 57.272 56.400 -0.146 0.000 0.804 187 E CB -0.129 29.547 29.700 -0.040 0.000 0.745 187 E HN 0.409 nan 8.360 nan 0.000 0.458 188 K N 0.325 120.587 120.400 -0.229 0.000 2.365 188 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 188 K C 0.719 177.013 176.600 -0.509 0.000 1.045 188 K CA 0.603 56.660 56.287 -0.384 0.000 0.962 188 K CB 0.101 32.308 32.500 -0.489 0.000 0.759 188 K HN 0.237 nan 8.250 nan 0.000 0.469 189 H N -0.907 118.113 119.070 -0.084 0.000 2.797 189 H HA 0.296 4.853 4.556 0.001 0.000 0.362 189 H C 0.572 175.755 175.328 -0.241 0.000 1.183 189 H CA -0.470 55.475 56.048 -0.171 0.000 1.197 189 H CB 2.213 31.841 29.762 -0.224 0.000 1.835 189 H HN -0.249 nan 8.280 nan 0.000 0.567 190 K N 0.011 120.290 120.400 -0.202 0.000 2.485 190 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 190 K C -0.247 176.124 176.600 -0.382 0.000 1.352 190 K CA 0.177 56.328 56.287 -0.227 0.000 0.953 190 K CB 1.030 33.448 32.500 -0.138 0.000 1.387 190 K HN 0.159 nan 8.250 nan 0.000 0.512 191 V N 3.110 122.760 119.914 -0.439 0.000 2.372 191 V HA 0.170 4.290 4.120 -0.000 0.000 0.261 191 V C -1.134 174.646 176.094 -0.524 0.000 1.055 191 V CA -0.050 62.027 62.300 -0.371 0.000 0.930 191 V CB -0.091 31.598 31.823 -0.222 0.000 1.031 191 V HN 0.141 nan 8.190 nan 0.000 0.479 192 Y N 3.357 123.565 120.300 -0.153 0.000 2.345 192 Y HA 0.702 5.251 4.550 -0.002 0.000 0.331 192 Y C 0.349 176.377 175.900 0.214 0.000 0.959 192 Y CA -0.491 57.635 58.100 0.044 0.000 1.204 192 Y CB 1.813 40.288 38.460 0.024 0.000 1.135 192 Y HN 0.649 nan 8.280 nan 0.000 0.477 193 A N 2.177 125.222 122.820 0.374 0.000 2.355 193 A HA 0.647 4.967 4.320 -0.000 0.000 0.317 193 A C -1.332 176.343 177.584 0.150 0.000 1.094 193 A CA -0.668 51.509 52.037 0.233 0.000 0.764 193 A CB 1.039 20.096 19.000 0.096 0.000 1.230 193 A HN 0.822 nan 8.150 nan 0.000 0.448 194 c N 2.085 120.624 118.600 -0.101 0.000 2.281 194 c HA 0.651 5.221 4.570 -0.000 0.000 0.323 194 c C -0.023 173.889 174.090 -0.297 0.000 1.270 194 c CA -0.306 55.724 56.329 -0.498 0.000 1.559 194 c CB -0.495 41.585 42.510 -0.716 0.000 2.239 194 c HN 0.907 nan 8.230 nan 0.000 0.488 195 E N 4.450 124.489 120.200 -0.267 0.000 2.092 195 E HA 0.541 4.891 4.350 -0.000 0.000 0.271 195 E C -1.060 175.423 176.600 -0.194 0.000 0.919 195 E CA -0.313 55.979 56.400 -0.179 0.000 0.760 195 E CB 1.178 30.811 29.700 -0.110 0.000 1.106 195 E HN 0.618 nan 8.360 nan 0.000 0.408 196 V N 4.012 123.815 119.914 -0.184 0.000 2.481 196 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 196 V C 0.053 176.069 176.094 -0.130 0.000 1.042 196 V CA -0.331 61.860 62.300 -0.182 0.000 0.928 196 V CB 1.832 33.529 31.823 -0.211 0.000 0.986 196 V HN 0.736 nan 8.190 nan 0.000 0.462 197 T N 3.822 118.309 114.554 -0.112 0.000 2.876 197 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 197 T C -1.208 173.471 174.700 -0.033 0.000 1.014 197 T CA -0.481 61.577 62.100 -0.070 0.000 0.986 197 T CB 1.211 70.037 68.868 -0.069 0.000 1.021 197 T HN 0.927 nan 8.240 nan 0.000 0.458 198 H N 0.364 119.353 119.070 -0.135 0.000 3.121 198 H HA 0.249 4.801 4.556 -0.008 0.000 0.337 198 H C 0.728 176.011 175.328 -0.075 0.000 1.198 198 H CA -0.481 55.486 56.048 -0.136 0.000 1.274 198 H CB 1.493 31.130 29.762 -0.209 0.000 1.954 198 H HN 0.571 nan 8.280 nan 0.000 0.531 199 Q N 2.761 122.198 119.800 -0.605 0.000 2.062 199 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 199 Q C 1.637 177.583 176.000 -0.089 0.000 0.996 199 Q CA 2.462 58.069 55.803 -0.327 0.000 0.859 199 Q CB -0.564 27.934 28.738 -0.399 0.000 0.920 199 Q HN 0.883 nan 8.270 nan 0.000 0.415 200 G N 0.086 108.941 108.800 0.091 0.000 2.586 200 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.215 200 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.215 200 G C 0.139 175.124 174.900 0.142 0.000 1.128 200 G CA -0.018 45.209 45.100 0.211 0.000 0.774 200 G HN 0.189 nan 8.290 nan 0.000 0.543 201 L N 1.242 122.536 121.223 0.119 0.000 2.275 201 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 201 L C 1.734 178.612 176.870 0.013 0.000 1.046 201 L CA -0.269 54.598 54.840 0.046 0.000 0.805 201 L CB 1.469 43.543 42.059 0.025 0.000 1.193 201 L HN 0.125 nan 8.230 nan 0.000 0.426 202 S N 1.665 117.367 115.700 0.004 0.000 2.383 202 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 202 S C 0.662 175.253 174.600 -0.014 0.000 1.026 202 S CA 0.745 58.942 58.200 -0.005 0.000 0.981 202 S CB -0.051 63.146 63.200 -0.004 0.000 0.818 202 S HN 0.703 nan 8.310 nan 0.000 0.472 203 S N 0.473 116.162 115.700 -0.018 0.000 2.569 203 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 203 S C -3.399 171.180 174.600 -0.034 0.000 1.111 203 S CA -1.739 56.445 58.200 -0.026 0.000 0.887 203 S CB 1.046 64.231 63.200 -0.025 0.000 1.095 203 S HN 0.069 nan 8.310 nan 0.000 0.476 204 P HA 0.143 nan 4.420 nan 0.000 0.260 204 P C -0.891 176.372 177.300 -0.061 0.000 1.172 204 P CA -0.065 63.002 63.100 -0.054 0.000 0.760 204 P CB 0.244 31.912 31.700 -0.053 0.000 0.773 205 V N 4.571 124.437 119.914 -0.080 0.000 2.481 205 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 205 V C 0.345 176.376 176.094 -0.105 0.000 1.042 205 V CA 0.051 62.297 62.300 -0.091 0.000 0.928 205 V CB 1.791 33.547 31.823 -0.111 0.000 0.986 205 V HN 0.523 nan 8.190 nan 0.000 0.462 206 T N 4.935 119.436 114.554 -0.090 0.000 2.812 206 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 206 T C -0.582 174.072 174.700 -0.077 0.000 0.990 206 T CA -0.761 61.287 62.100 -0.086 0.000 0.960 206 T CB 1.506 70.341 68.868 -0.054 0.000 0.948 206 T HN 0.421 nan 8.240 nan 0.000 0.438 207 K N 2.168 122.517 120.400 -0.086 0.000 2.292 207 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 207 K C -0.521 176.105 176.600 0.044 0.000 0.940 207 K CA -0.480 55.780 56.287 -0.046 0.000 0.811 207 K CB 1.465 33.905 32.500 -0.101 0.000 1.120 207 K HN 0.785 nan 8.250 nan 0.000 0.428 208 S N 1.781 117.554 115.700 0.123 0.000 2.671 208 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 208 S C -1.091 173.735 174.600 0.376 0.000 1.165 208 S CA -0.925 57.428 58.200 0.255 0.000 0.822 208 S CB 0.988 64.276 63.200 0.147 0.000 1.150 208 S HN 0.538 nan 8.310 nan 0.000 0.479 209 F N -0.737 119.311 119.950 0.163 0.000 2.779 209 F HA 0.783 5.309 4.527 -0.002 0.000 0.316 209 F C -1.615 174.302 175.800 0.195 0.000 1.164 209 F CA -1.103 56.993 58.000 0.160 0.000 0.924 209 F CB 0.955 40.056 39.000 0.169 0.000 1.348 209 F HN 0.731 nan 8.300 nan 0.000 0.467 210 N N 0.101 118.788 118.700 -0.022 0.000 2.321 210 N HA 0.593 5.333 4.740 -0.000 0.000 0.290 210 N C -1.444 174.120 175.510 0.091 0.000 1.212 210 N CA -1.247 51.721 53.050 -0.136 0.000 0.767 210 N CB 2.312 40.772 38.487 -0.045 0.000 1.494 210 N HN 0.498 nan 8.380 nan 0.000 0.479 211 R N 0.000 120.526 120.500 0.043 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.179 56.100 0.133 0.000 0.921 211 R CB 0.000 30.308 30.300 0.013 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535