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 2o0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.067 19.000 0.112 0.000 0.831 2 D N 0.561 121.017 120.400 0.094 0.000 2.393 2 D HA 0.285 4.984 4.640 0.098 0.000 0.246 2 D C 1.170 177.580 176.300 0.183 0.000 1.275 2 D CA -0.435 53.644 54.000 0.132 0.000 0.979 2 D CB 0.305 41.192 40.800 0.144 0.000 1.101 2 D HN 0.452 nan 8.370 nan 0.000 0.505 3 L N 0.578 121.900 121.223 0.164 0.000 2.042 3 L HA 0.020 4.419 4.340 0.098 0.000 0.210 3 L C 2.376 179.310 176.870 0.107 0.000 1.076 3 L CA 2.538 57.449 54.840 0.118 0.000 0.749 3 L CB -1.153 40.959 42.059 0.087 0.000 0.893 3 L HN 0.723 nan 8.230 nan 0.000 0.432 4 G N -2.524 106.374 108.800 0.163 0.000 2.432 4 G HA2 -0.281 3.738 3.960 0.098 0.000 0.219 4 G HA3 -0.281 3.738 3.960 0.098 0.000 0.219 4 G C 1.088 175.929 174.900 -0.098 0.000 1.135 4 G CA 1.051 46.099 45.100 -0.088 0.000 0.767 4 G HN 0.579 nan 8.290 nan 0.000 0.550 5 H N -0.681 118.432 119.070 0.071 0.000 2.622 5 H HA 0.289 4.904 4.556 0.099 0.000 0.269 5 H C 1.096 176.479 175.328 0.092 0.000 0.977 5 H CA -0.283 55.810 56.048 0.074 0.000 1.179 5 H CB 0.334 30.142 29.762 0.076 0.000 1.458 5 H HN 0.320 nan 8.280 nan 0.000 0.531 6 Q N 1.142 121.068 119.800 0.210 0.000 2.392 6 Q HA 0.177 4.576 4.340 0.098 0.000 0.262 6 Q C 0.221 176.378 176.000 0.261 0.000 1.003 6 Q CA 0.261 56.196 55.803 0.220 0.000 0.888 6 Q CB 0.944 29.826 28.738 0.240 0.000 1.260 6 Q HN 0.366 nan 8.270 nan 0.000 0.435 7 T N -1.057 113.634 114.554 0.228 0.000 2.942 7 T HA 0.496 4.905 4.350 0.098 0.000 0.289 7 T C -0.515 174.226 174.700 0.068 0.000 1.044 7 T CA -1.062 61.154 62.100 0.192 0.000 1.023 7 T CB 0.878 69.799 68.868 0.087 0.000 1.123 7 T HN 0.397 nan 8.240 nan 0.000 0.512 8 L N 2.352 123.485 121.223 -0.150 0.000 2.455 8 L HA 0.504 4.903 4.340 0.098 0.000 0.272 8 L C 0.981 177.646 176.870 -0.342 0.000 1.174 8 L CA 0.459 54.875 54.840 -0.707 0.000 0.869 8 L CB -0.263 41.398 42.059 -0.663 0.000 1.130 8 L HN 1.013 nan 8.230 nan 0.000 0.474 9 G N 2.862 111.467 108.800 -0.326 0.000 2.414 9 G HA2 0.176 4.195 3.960 0.098 0.000 0.236 9 G HA3 0.176 4.195 3.960 0.098 0.000 0.236 9 G C 0.892 175.725 174.900 -0.113 0.000 1.293 9 G CA 0.149 45.164 45.100 -0.141 0.000 0.869 9 G HN 1.017 nan 8.290 nan 0.000 0.556 10 S N 0.680 116.336 115.700 -0.073 0.000 2.537 10 S HA -0.143 4.386 4.470 0.098 0.000 0.240 10 S C 1.505 176.070 174.600 -0.059 0.000 0.981 10 S CA 1.089 59.251 58.200 -0.064 0.000 0.948 10 S CB -0.151 63.014 63.200 -0.059 0.000 0.759 10 S HN 0.761 nan 8.310 nan 0.000 0.531 11 N N 0.084 118.749 118.700 -0.058 0.000 2.171 11 N HA 0.065 4.865 4.740 0.098 0.000 0.212 11 N C -0.554 174.942 175.510 -0.024 0.000 1.184 11 N CA -0.074 52.938 53.050 -0.064 0.000 0.888 11 N CB -0.294 38.141 38.487 -0.088 0.000 1.038 11 N HN 0.200 nan 8.380 nan 0.000 0.517 12 D N 1.473 121.867 120.400 -0.010 0.000 2.619 12 D HA 0.394 5.093 4.640 0.098 0.000 0.224 12 D C 0.705 177.081 176.300 0.127 0.000 1.133 12 D CA 0.696 54.731 54.000 0.058 0.000 1.017 12 D CB -0.490 40.295 40.800 -0.024 0.000 1.077 12 D HN 0.501 nan 8.370 nan 0.000 0.503 13 G N 1.492 110.400 108.800 0.181 0.000 2.760 13 G HA2 -0.302 3.717 3.960 0.098 0.000 0.246 13 G HA3 -0.302 3.717 3.960 0.098 0.000 0.246 13 G C 0.821 175.859 174.900 0.230 0.000 1.359 13 G CA -0.198 45.056 45.100 0.257 0.000 0.861 13 G HN 0.457 nan 8.290 nan 0.000 0.541 14 W N 0.475 121.944 121.300 0.282 0.000 2.387 14 W HA 0.074 4.792 4.660 0.097 0.000 0.272 14 W C 2.646 179.326 176.519 0.268 0.000 1.224 14 W CA 1.039 58.541 57.345 0.262 0.000 1.210 14 W CB -0.118 29.468 29.460 0.209 0.000 1.125 14 W HN 0.888 nan 8.180 nan 0.000 0.572 15 G N -0.040 109.026 108.800 0.444 0.000 2.470 15 G HA2 -0.186 3.833 3.960 0.098 0.000 0.220 15 G HA3 -0.186 3.833 3.960 0.098 0.000 0.220 15 G C 1.499 176.596 174.900 0.328 0.000 1.121 15 G CA 0.928 46.241 45.100 0.355 0.000 0.766 15 G HN 0.298 nan 8.290 nan 0.000 0.553 16 A N -0.874 122.090 122.820 0.241 0.000 2.218 16 A HA 0.361 4.740 4.320 0.098 0.000 0.209 16 A C 0.809 178.484 177.584 0.152 0.000 1.168 16 A CA -0.476 51.640 52.037 0.131 0.000 0.804 16 A CB -0.290 18.732 19.000 0.038 0.000 0.834 16 A HN 0.356 nan 8.150 nan 0.000 0.482 17 Y N 1.626 122.004 120.300 0.130 0.000 2.578 17 Y HA 0.205 4.814 4.550 0.099 0.000 0.339 17 Y C 1.625 177.516 175.900 -0.016 0.000 1.231 17 Y CA 0.636 58.750 58.100 0.024 0.000 1.461 17 Y CB 0.502 38.945 38.460 -0.029 0.000 1.323 17 Y HN 0.733 nan 8.280 nan 0.000 0.590 18 S N 0.959 116.199 115.700 -0.767 0.000 4.150 18 S HA -0.445 4.084 4.470 0.098 0.000 0.541 18 S C 1.297 175.735 174.600 -0.270 0.000 1.860 18 S CA 2.323 60.229 58.200 -0.490 0.000 4.226 18 S CB -2.298 60.726 63.200 -0.293 0.000 0.445 18 S HN 1.314 nan 8.310 nan 0.000 0.470 19 T N 0.923 115.308 114.554 -0.282 0.000 3.072 19 T HA 0.461 4.870 4.350 0.098 0.000 0.266 19 T C 2.227 176.724 174.700 -0.338 0.000 1.127 19 T CA 1.210 63.121 62.100 -0.316 0.000 1.107 19 T CB -1.283 67.383 68.868 -0.335 0.000 0.910 19 T HN 2.443 nan 8.240 nan 0.000 0.513 20 G N 0.718 109.312 108.800 -0.344 0.000 2.750 20 G HA2 -0.134 3.885 3.960 0.098 0.000 0.228 20 G HA3 -0.134 3.885 3.960 0.098 0.000 0.228 20 G C -0.411 174.438 174.900 -0.085 0.000 1.367 20 G CA -0.318 44.720 45.100 -0.102 0.000 0.871 20 G HN 0.647 nan 8.290 nan 0.000 0.560 21 T N 0.433 115.013 114.554 0.044 0.000 2.912 21 T HA 0.583 4.992 4.350 0.098 0.000 0.326 21 T C 1.177 175.934 174.700 0.096 0.000 1.080 21 T CA 0.483 62.654 62.100 0.117 0.000 1.000 21 T CB 1.146 70.149 68.868 0.225 0.000 1.008 21 T HN 1.358 nan 8.240 nan 0.000 0.473 22 T N -0.576 114.023 114.554 0.075 0.000 3.010 22 T HA 0.468 4.877 4.350 0.098 0.000 0.257 22 T C 1.579 176.334 174.700 0.092 0.000 1.020 22 T CA 0.294 62.438 62.100 0.074 0.000 0.938 22 T CB 0.028 68.914 68.868 0.029 0.000 1.049 22 T HN 0.824 nan 8.240 nan 0.000 0.522 23 G N 1.681 110.545 108.800 0.106 0.000 2.672 23 G HA2 -0.193 3.826 3.960 0.098 0.000 0.324 23 G HA3 -0.193 3.826 3.960 0.098 0.000 0.324 23 G C 0.886 175.810 174.900 0.041 0.000 1.286 23 G CA 0.181 45.334 45.100 0.089 0.000 1.004 23 G HN 1.212 nan 8.290 nan 0.000 0.548 24 G N -0.218 108.586 108.800 0.007 0.000 3.523 24 G HA2 0.458 4.477 3.960 0.098 0.000 0.270 24 G HA3 0.458 4.477 3.960 0.098 0.000 0.270 24 G C 1.624 176.481 174.900 -0.073 0.000 1.134 24 G CA 1.317 46.401 45.100 -0.026 0.000 0.825 24 G HN 1.719 nan 8.290 nan 0.000 0.534 25 S N 0.713 116.387 115.700 -0.043 0.000 2.420 25 S HA -0.137 4.392 4.470 0.098 0.000 0.237 25 S C 1.735 176.337 174.600 0.003 0.000 1.023 25 S CA 0.973 59.145 58.200 -0.046 0.000 0.991 25 S CB -0.124 63.105 63.200 0.049 0.000 0.792 25 S HN 0.391 nan 8.310 nan 0.000 0.488 26 K N 1.695 122.104 120.400 0.014 0.000 2.476 26 K HA 0.409 4.788 4.320 0.098 0.000 0.196 26 K C 0.504 177.121 176.600 0.028 0.000 1.025 26 K CA 0.177 56.487 56.287 0.037 0.000 1.138 26 K CB -0.016 32.501 32.500 0.029 0.000 0.860 26 K HN 0.496 nan 8.250 nan 0.000 0.515 27 A N 2.046 124.863 122.820 -0.005 0.000 2.540 27 A HA 0.078 4.457 4.320 0.098 0.000 0.239 27 A C 0.607 178.209 177.584 0.030 0.000 1.061 27 A CA -0.136 51.898 52.037 -0.005 0.000 0.758 27 A CB 0.122 19.092 19.000 -0.051 0.000 0.991 27 A HN 0.340 nan 8.150 nan 0.000 0.502 28 S N 1.973 117.684 115.700 0.018 0.000 2.614 28 S HA 0.284 4.813 4.470 0.098 0.000 0.265 28 S C 1.408 176.006 174.600 -0.002 0.000 1.303 28 S CA -0.070 58.141 58.200 0.019 0.000 1.000 28 S CB 0.942 64.147 63.200 0.008 0.000 0.935 28 S HN 1.544 nan 8.310 nan 0.000 0.551 29 S N 1.422 117.123 115.700 0.003 0.000 2.380 29 S HA -0.228 4.301 4.470 0.098 0.000 0.229 29 S C 1.923 176.467 174.600 -0.092 0.000 1.043 29 S CA 1.517 59.706 58.200 -0.019 0.000 1.038 29 S CB -1.587 61.607 63.200 -0.011 0.000 0.872 29 S HN 1.206 nan 8.310 nan 0.000 0.456 30 S N 1.789 117.435 115.700 -0.090 0.000 2.507 30 S HA 0.050 4.579 4.470 0.098 0.000 0.235 30 S C 0.848 175.292 174.600 -0.261 0.000 0.988 30 S CA 0.696 58.817 58.200 -0.131 0.000 0.944 30 S CB -0.721 62.446 63.200 -0.055 0.000 0.762 30 S HN 0.711 nan 8.310 nan 0.000 0.526 31 N N 0.372 118.923 118.700 -0.249 0.000 2.275 31 N HA 0.318 5.117 4.740 0.098 0.000 0.236 31 N C -1.384 173.890 175.510 -0.392 0.000 1.154 31 N CA -0.152 52.716 53.050 -0.302 0.000 0.866 31 N CB 1.436 39.914 38.487 -0.015 0.000 1.093 31 N HN 0.145 nan 8.380 nan 0.000 0.515 32 V N 1.712 121.344 119.914 -0.470 0.000 2.357 32 V HA 0.367 4.546 4.120 0.098 0.000 0.284 32 V C -0.936 174.973 176.094 -0.309 0.000 1.018 32 V CA -0.595 61.578 62.300 -0.212 0.000 0.841 32 V CB 0.096 31.936 31.823 0.030 0.000 0.991 32 V HN 0.136 nan 8.190 nan 0.000 0.437 33 Y N 1.634 122.013 120.300 0.132 0.000 2.485 33 Y HA 0.639 5.248 4.550 0.099 0.000 0.345 33 Y C 0.585 176.598 175.900 0.189 0.000 0.998 33 Y CA -0.864 57.306 58.100 0.116 0.000 1.059 33 Y CB 2.222 40.718 38.460 0.060 0.000 1.234 33 Y HN 0.445 nan 8.280 nan 0.000 0.461 34 T N 3.443 118.168 114.554 0.285 0.000 2.770 34 T HA 0.553 4.962 4.350 0.098 0.000 0.283 34 T C -0.810 173.983 174.700 0.156 0.000 0.988 34 T CA -0.721 61.506 62.100 0.213 0.000 0.957 34 T CB 0.547 69.481 68.868 0.109 0.000 0.930 34 T HN 0.542 nan 8.240 nan 0.000 0.443 35 V N 1.104 121.096 119.914 0.130 0.000 2.604 35 V HA 0.876 5.055 4.120 0.098 0.000 0.305 35 V C 0.309 176.436 176.094 0.054 0.000 1.043 35 V CA -0.779 61.568 62.300 0.079 0.000 0.888 35 V CB 2.004 33.860 31.823 0.055 0.000 0.995 35 V HN 0.857 nan 8.190 nan 0.000 0.429 36 S N 1.350 117.071 115.700 0.036 0.000 2.900 36 S HA 0.379 4.908 4.470 0.098 0.000 0.253 36 S C 0.041 174.649 174.600 0.014 0.000 1.029 36 S CA 0.098 58.311 58.200 0.021 0.000 1.096 36 S CB -0.723 62.486 63.200 0.017 0.000 1.067 36 S HN 1.407 nan 8.310 nan 0.000 0.610 37 N N 0.173 118.884 118.700 0.018 0.000 3.020 37 N HA 0.371 5.170 4.740 0.098 0.000 0.248 37 N C 0.086 175.608 175.510 0.021 0.000 1.480 37 N CA -1.117 51.943 53.050 0.016 0.000 0.874 37 N CB 0.683 39.178 38.487 0.013 0.000 1.433 37 N HN -0.119 nan 8.380 nan 0.000 0.530 38 R N -0.202 120.313 120.500 0.025 0.000 2.083 38 R HA -0.107 4.292 4.340 0.098 0.000 0.237 38 R C 0.664 176.971 176.300 0.011 0.000 1.137 38 R CA 1.862 57.979 56.100 0.029 0.000 0.951 38 R CB -0.490 29.833 30.300 0.038 0.000 0.851 38 R HN 0.605 nan 8.270 nan 0.000 0.434 39 N N 0.818 119.523 118.700 0.008 0.000 2.069 39 N HA -0.206 4.593 4.740 0.098 0.000 0.191 39 N C 1.794 177.296 175.510 -0.013 0.000 1.031 39 N CA 1.615 54.664 53.050 -0.001 0.000 0.852 39 N CB -0.361 38.128 38.487 0.004 0.000 1.018 39 N HN 0.428 nan 8.380 nan 0.000 0.423 40 Q N -0.072 119.724 119.800 -0.006 0.000 2.079 40 Q HA -0.083 4.316 4.340 0.098 0.000 0.200 40 Q C 2.069 178.040 176.000 -0.047 0.000 0.974 40 Q CA 0.736 56.531 55.803 -0.012 0.000 0.840 40 Q CB -0.171 28.576 28.738 0.016 0.000 0.898 40 Q HN 0.230 nan 8.270 nan 0.000 0.430 41 L N 0.198 121.401 121.223 -0.033 0.000 2.017 41 L HA -0.150 4.249 4.340 0.098 0.000 0.208 41 L C 2.126 178.931 176.870 -0.108 0.000 1.073 41 L CA 1.481 56.287 54.840 -0.058 0.000 0.745 41 L CB -0.520 41.535 42.059 -0.008 0.000 0.894 41 L HN -0.029 nan 8.230 nan 0.000 0.432 42 V N -0.760 119.107 119.914 -0.078 0.000 2.343 42 V HA -0.270 3.909 4.120 0.098 0.000 0.247 42 V C 2.594 178.622 176.094 -0.110 0.000 1.051 42 V CA 1.883 64.132 62.300 -0.085 0.000 1.036 42 V CB -0.689 31.107 31.823 -0.045 0.000 0.654 42 V HN 0.525 nan 8.190 nan 0.000 0.451 43 S N 0.148 115.784 115.700 -0.107 0.000 2.368 43 S HA -0.173 4.356 4.470 0.098 0.000 0.225 43 S C 2.208 176.658 174.600 -0.249 0.000 1.030 43 S CA 1.444 59.568 58.200 -0.126 0.000 0.999 43 S CB -0.473 62.678 63.200 -0.082 0.000 0.844 43 S HN 0.661 nan 8.310 nan 0.000 0.459 44 A N 1.290 123.887 122.820 -0.372 0.000 1.898 44 A HA 0.030 4.409 4.320 0.098 0.000 0.216 44 A C 2.121 179.396 177.584 -0.514 0.000 1.181 44 A CA 1.071 52.644 52.037 -0.772 0.000 0.620 44 A CB -0.676 17.891 19.000 -0.722 0.000 0.819 44 A HN 0.441 nan 8.150 nan 0.000 0.442 45 L N -1.180 119.866 121.223 -0.295 0.000 2.056 45 L HA 0.078 4.477 4.340 0.098 0.000 0.207 45 L C 1.876 178.656 176.870 -0.149 0.000 1.078 45 L CA 0.730 55.449 54.840 -0.202 0.000 0.749 45 L CB -1.155 40.791 42.059 -0.190 0.000 0.901 45 L HN 0.682 nan 8.230 nan 0.000 0.433 46 G N 0.029 108.747 108.800 -0.137 0.000 2.575 46 G HA2 -0.305 3.714 3.960 0.098 0.000 0.267 46 G HA3 -0.305 3.714 3.960 0.098 0.000 0.267 46 G C -0.182 174.681 174.900 -0.062 0.000 1.264 46 G CA 0.085 45.133 45.100 -0.085 0.000 0.935 46 G HN 0.263 nan 8.290 nan 0.000 0.568 47 K N 0.516 120.893 120.400 -0.039 0.000 2.240 47 K HA 0.440 4.819 4.320 0.098 0.000 0.237 47 K C 1.639 178.226 176.600 -0.022 0.000 1.027 47 K CA -0.087 56.183 56.287 -0.027 0.000 0.937 47 K CB 0.727 33.218 32.500 -0.016 0.000 1.171 47 K HN 0.619 nan 8.250 nan 0.000 0.479 48 E N 0.338 120.530 120.200 -0.014 0.000 2.265 48 E HA -0.164 4.245 4.350 0.098 0.000 0.196 48 E C 1.358 177.958 176.600 -0.001 0.000 0.996 48 E CA 1.586 57.981 56.400 -0.008 0.000 0.832 48 E CB -0.410 29.288 29.700 -0.003 0.000 0.756 48 E HN 0.697 nan 8.360 nan 0.000 0.491 49 T N -0.408 114.146 114.554 -0.001 0.000 3.113 49 T HA -0.092 4.317 4.350 0.098 0.000 0.263 49 T C 1.141 175.845 174.700 0.006 0.000 1.143 49 T CA 0.404 62.507 62.100 0.004 0.000 1.090 49 T CB -0.259 68.611 68.868 0.004 0.000 0.922 49 T HN -0.102 nan 8.240 nan 0.000 0.521 50 N N 2.855 121.556 118.700 0.002 0.000 3.178 50 N HA 0.083 4.882 4.740 0.098 0.000 0.300 50 N C 1.094 176.612 175.510 0.013 0.000 1.242 50 N CA 0.132 53.186 53.050 0.007 0.000 1.192 50 N CB -0.021 38.461 38.487 -0.008 0.000 1.463 50 N HN 0.544 nan 8.380 nan 0.000 0.539 51 T N -3.196 111.369 114.554 0.018 0.000 3.107 51 T HA 0.006 4.416 4.350 0.098 0.000 0.249 51 T C 0.810 175.525 174.700 0.026 0.000 1.096 51 T CA -0.193 61.919 62.100 0.021 0.000 1.012 51 T CB -0.643 68.237 68.868 0.020 0.000 0.977 51 T HN 0.339 nan 8.240 nan 0.000 0.527 52 T N 1.484 116.057 114.554 0.031 0.000 2.940 52 T HA 0.300 4.709 4.350 0.098 0.000 0.309 52 T C -2.817 171.906 174.700 0.037 0.000 1.056 52 T CA -1.547 60.573 62.100 0.033 0.000 1.137 52 T CB 0.107 68.999 68.868 0.039 0.000 0.976 52 T HN -0.003 nan 8.240 nan 0.000 0.547 53 P HA 0.124 nan 4.420 nan 0.000 0.261 53 P C -0.316 177.001 177.300 0.029 0.000 1.183 53 P CA 0.140 63.253 63.100 0.022 0.000 0.761 53 P CB 0.169 31.877 31.700 0.012 0.000 0.785 54 K N 2.849 123.267 120.400 0.031 0.000 2.502 54 K HA 0.668 5.047 4.320 0.098 0.000 0.257 54 K C -1.408 175.198 176.600 0.010 0.000 0.938 54 K CA -0.927 55.401 56.287 0.069 0.000 0.819 54 K CB 1.741 34.343 32.500 0.170 0.000 1.333 54 K HN 0.190 nan 8.250 nan 0.000 0.434 55 I N 2.979 123.547 120.570 -0.003 0.000 2.436 55 I HA 0.392 4.621 4.170 0.098 0.000 0.289 55 I C -0.790 175.301 176.117 -0.043 0.000 1.010 55 I CA -0.982 60.237 61.300 -0.135 0.000 1.098 55 I CB 1.816 39.633 38.000 -0.305 0.000 1.266 55 I HN 0.510 nan 8.210 nan 0.000 0.434 56 I N 6.589 127.092 120.570 -0.112 0.000 2.411 56 I HA 0.288 4.517 4.170 0.098 0.000 0.284 56 I C -1.061 174.999 176.117 -0.096 0.000 1.012 56 I CA -0.560 60.747 61.300 0.011 0.000 1.119 56 I CB 0.923 38.940 38.000 0.028 0.000 1.261 56 I HN 0.387 nan 8.210 nan 0.000 0.448 57 Y N 6.360 126.707 120.300 0.078 0.000 2.365 57 Y HA 0.410 5.020 4.550 0.098 0.000 0.340 57 Y C 0.449 176.370 175.900 0.037 0.000 1.016 57 Y CA -0.455 57.672 58.100 0.046 0.000 1.196 57 Y CB 0.710 39.193 38.460 0.038 0.000 1.167 57 Y HN 0.372 nan 8.280 nan 0.000 0.509 58 I N 4.701 125.351 120.570 0.135 0.000 2.325 58 I HA 0.178 4.407 4.170 0.098 0.000 0.291 58 I C -0.080 176.069 176.117 0.052 0.000 1.019 58 I CA -0.437 60.905 61.300 0.069 0.000 1.302 58 I CB 0.890 38.894 38.000 0.008 0.000 1.401 58 I HN 0.490 nan 8.210 nan 0.000 0.485 59 K N 6.025 126.451 120.400 0.043 0.000 2.316 59 K HA 0.578 4.957 4.320 0.098 0.000 0.267 59 K C 0.300 176.897 176.600 -0.004 0.000 1.025 59 K CA 0.032 56.330 56.287 0.019 0.000 0.896 59 K CB 1.076 33.590 32.500 0.023 0.000 1.124 59 K HN 0.838 nan 8.250 nan 0.000 0.451 60 G N 2.058 110.844 108.800 -0.022 0.000 2.553 60 G HA2 -0.248 3.771 3.960 0.098 0.000 0.242 60 G HA3 -0.248 3.771 3.960 0.098 0.000 0.242 60 G C -0.708 174.162 174.900 -0.050 0.000 1.277 60 G CA -0.410 44.670 45.100 -0.033 0.000 0.910 60 G HN 0.540 nan 8.290 nan 0.000 0.576 61 T N 1.143 115.671 114.554 -0.044 0.000 2.744 61 T HA 0.588 4.997 4.350 0.098 0.000 0.291 61 T C 0.431 175.108 174.700 -0.039 0.000 0.957 61 T CA -0.032 62.035 62.100 -0.055 0.000 1.002 61 T CB 0.702 69.541 68.868 -0.048 0.000 0.919 61 T HN 0.540 nan 8.240 nan 0.000 0.468 62 I N 3.523 124.065 120.570 -0.047 0.000 2.330 62 I HA 0.222 4.451 4.170 0.098 0.000 0.286 62 I C -0.029 176.084 176.117 -0.007 0.000 1.025 62 I CA -0.774 60.517 61.300 -0.015 0.000 1.197 62 I CB 1.051 39.056 38.000 0.008 0.000 1.358 62 I HN 0.481 nan 8.210 nan 0.000 0.467 63 D N 7.032 127.435 120.400 0.005 0.000 2.295 63 D HA 0.189 4.888 4.640 0.098 0.000 0.248 63 D C 0.691 177.018 176.300 0.045 0.000 1.154 63 D CA -0.221 53.790 54.000 0.019 0.000 0.857 63 D CB 1.203 42.011 40.800 0.014 0.000 1.117 63 D HN 0.334 nan 8.370 nan 0.000 0.468 64 M N 2.184 121.822 119.600 0.064 0.000 2.514 64 M HA 0.039 4.578 4.480 0.098 0.000 0.258 64 M C 0.346 176.710 176.300 0.105 0.000 1.119 64 M CA 0.255 55.605 55.300 0.084 0.000 1.111 64 M CB -0.323 32.335 32.600 0.096 0.000 1.390 64 M HN 0.307 nan 8.290 nan 0.000 0.475 65 N N 2.395 121.170 118.700 0.125 0.000 3.245 65 N HA 0.220 5.019 4.740 0.098 0.000 0.296 65 N C -0.625 174.958 175.510 0.122 0.000 1.254 65 N CA 0.117 53.290 53.050 0.205 0.000 1.190 65 N CB 0.550 39.197 38.487 0.268 0.000 1.460 65 N HN 0.112 nan 8.380 nan 0.000 0.538 66 V N -1.856 118.116 119.914 0.098 0.000 3.049 66 V HA 0.496 4.675 4.120 0.098 0.000 0.309 66 V C -0.231 175.889 176.094 0.043 0.000 1.148 66 V CA -1.252 61.074 62.300 0.043 0.000 0.990 66 V CB 2.128 33.969 31.823 0.030 0.000 1.039 66 V HN 0.128 nan 8.190 nan 0.000 0.430 67 D N 0.918 121.325 120.400 0.011 0.000 2.440 67 D HA 0.211 4.910 4.640 0.098 0.000 0.269 67 D C 0.494 176.805 176.300 0.018 0.000 1.249 67 D CA -0.140 53.869 54.000 0.015 0.000 1.055 67 D CB 0.330 41.125 40.800 -0.007 0.000 1.104 67 D HN 0.505 nan 8.370 nan 0.000 0.561 68 D N -1.407 119.002 120.400 0.016 0.000 2.350 68 D HA -0.067 4.632 4.640 0.098 0.000 0.216 68 D C 0.422 176.727 176.300 0.008 0.000 0.968 68 D CA 0.562 54.570 54.000 0.014 0.000 0.894 68 D CB -0.196 40.612 40.800 0.013 0.000 0.909 68 D HN 0.288 nan 8.370 nan 0.000 0.520 69 N N 0.090 118.792 118.700 0.004 0.000 2.235 69 N HA 0.125 4.924 4.740 0.098 0.000 0.209 69 N C 0.648 176.158 175.510 0.000 0.000 1.122 69 N CA -0.049 53.002 53.050 0.001 0.000 0.845 69 N CB 0.622 39.108 38.487 -0.003 0.000 1.004 69 N HN 0.133 nan 8.380 nan 0.000 0.499 70 L N -1.029 120.196 121.223 0.003 0.000 4.291 70 L HA -0.285 4.114 4.340 0.098 0.000 0.413 70 L C -0.325 176.543 176.870 -0.004 0.000 1.162 70 L CA 0.855 55.697 54.840 0.004 0.000 0.961 70 L CB -1.679 40.383 42.059 0.004 0.000 2.095 70 L HN 0.114 nan 8.230 nan 0.000 0.838 71 K N 1.185 121.579 120.400 -0.011 0.000 2.276 71 K HA 0.364 4.743 4.320 0.098 0.000 0.283 71 K C -2.096 174.486 176.600 -0.031 0.000 1.044 71 K CA -1.751 54.522 56.287 -0.022 0.000 0.944 71 K CB 0.534 33.017 32.500 -0.029 0.000 1.012 71 K HN -0.186 nan 8.250 nan 0.000 0.472 72 P HA -0.032 nan 4.420 nan 0.000 0.265 72 P C -0.855 176.392 177.300 -0.089 0.000 1.193 72 P CA 0.383 63.460 63.100 -0.038 0.000 0.765 72 P CB 0.462 32.142 31.700 -0.033 0.000 0.823 73 L N 2.544 123.697 121.223 -0.117 0.000 2.329 73 L HA 0.761 5.160 4.340 0.098 0.000 0.279 73 L C 0.979 177.649 176.870 -0.334 0.000 1.014 73 L CA -0.274 54.379 54.840 -0.311 0.000 0.814 73 L CB 2.049 43.799 42.059 -0.515 0.000 1.257 73 L HN 0.470 nan 8.230 nan 0.000 0.424 74 G N 0.813 109.331 108.800 -0.469 0.000 3.211 74 G HA2 0.391 4.410 3.960 0.098 0.000 0.262 74 G HA3 0.391 4.410 3.960 0.098 0.000 0.262 74 G C 0.366 174.806 174.900 -0.768 0.000 1.352 74 G CA -0.677 44.069 45.100 -0.590 0.000 1.004 74 G HN 0.567 nan 8.290 nan 0.000 0.559 75 L N -0.242 120.452 121.223 -0.881 0.000 2.013 75 L HA -0.141 4.258 4.340 0.098 0.000 0.212 75 L C 2.376 179.224 176.870 -0.037 0.000 1.073 75 L CA 1.516 56.062 54.840 -0.489 0.000 0.753 75 L CB -0.087 41.847 42.059 -0.207 0.000 0.890 75 L HN 0.411 nan 8.230 nan 0.000 0.432 76 N N -0.148 118.513 118.700 -0.065 0.000 2.396 76 N HA -0.152 4.647 4.740 0.098 0.000 0.180 76 N C 1.289 176.791 175.510 -0.013 0.000 1.028 76 N CA 1.132 54.194 53.050 0.020 0.000 0.893 76 N CB -0.265 38.223 38.487 0.001 0.000 0.967 76 N HN 0.479 nan 8.380 nan 0.000 0.440 77 D N -0.381 119.934 120.400 -0.141 0.000 2.149 77 D HA -0.103 4.596 4.640 0.098 0.000 0.201 77 D C 1.227 177.463 176.300 -0.107 0.000 0.972 77 D CA 0.944 54.823 54.000 -0.201 0.000 0.835 77 D CB -0.059 40.498 40.800 -0.406 0.000 0.966 77 D HN 0.326 nan 8.370 nan 0.000 0.476 78 Y N 0.943 121.299 120.300 0.093 0.000 2.490 78 Y HA 0.100 4.709 4.550 0.099 0.000 0.285 78 Y C 1.144 177.125 175.900 0.135 0.000 1.117 78 Y CA -0.137 58.066 58.100 0.172 0.000 1.262 78 Y CB -0.178 38.502 38.460 0.366 0.000 1.043 78 Y HN -0.246 nan 8.280 nan 0.000 0.553 79 K N 2.442 123.065 120.400 0.370 0.000 2.472 79 K HA -0.099 4.280 4.320 0.098 0.000 0.280 79 K C -0.474 176.179 176.600 0.088 0.000 1.028 79 K CA 0.128 56.557 56.287 0.235 0.000 1.045 79 K CB 0.096 32.822 32.500 0.376 0.000 0.902 79 K HN 0.146 nan 8.250 nan 0.000 0.478 80 D N 5.292 125.678 120.400 -0.022 0.000 2.443 80 D HA -0.007 4.692 4.640 0.098 0.000 0.239 80 D C -1.338 175.022 176.300 0.101 0.000 1.136 80 D CA -1.385 52.630 54.000 0.025 0.000 0.879 80 D CB 0.998 41.790 40.800 -0.013 0.000 1.195 80 D HN 0.318 nan 8.370 nan 0.000 0.443 81 P HA -0.181 nan 4.420 nan 0.000 0.218 81 P C 0.306 177.657 177.300 0.085 0.000 1.146 81 P CA 1.308 64.453 63.100 0.076 0.000 0.813 81 P CB 0.159 31.890 31.700 0.052 0.000 0.778 82 E N -2.318 117.942 120.200 0.099 0.000 2.474 82 E HA -0.040 4.369 4.350 0.098 0.000 0.194 82 E C 0.281 176.967 176.600 0.144 0.000 1.041 82 E CA -0.299 56.160 56.400 0.099 0.000 0.874 82 E CB -0.128 29.626 29.700 0.090 0.000 0.914 82 E HN 0.274 nan 8.360 nan 0.000 0.498 83 Y N 1.826 122.159 120.300 0.056 0.000 2.335 83 Y HA 0.192 4.800 4.550 0.097 0.000 0.331 83 Y C -0.790 175.177 175.900 0.111 0.000 1.094 83 Y CA -0.418 57.737 58.100 0.092 0.000 1.253 83 Y CB 0.825 39.319 38.460 0.057 0.000 1.203 83 Y HN -0.206 nan 8.280 nan 0.000 0.508 84 D N 5.089 125.114 120.400 -0.625 0.000 2.890 84 D HA 0.123 4.822 4.640 0.098 0.000 0.233 84 D C -0.005 175.919 176.300 -0.628 0.000 1.306 84 D CA -0.559 53.138 54.000 -0.505 0.000 0.929 84 D CB 1.152 41.831 40.800 -0.201 0.000 1.512 84 D HN 0.539 nan 8.370 nan 0.000 0.568 85 L N 3.993 124.886 121.223 -0.551 0.000 2.042 85 L HA -0.028 4.371 4.340 0.098 0.000 0.210 85 L C 1.547 178.294 176.870 -0.205 0.000 1.076 85 L CA 2.329 56.987 54.840 -0.303 0.000 0.749 85 L CB -0.644 41.331 42.059 -0.140 0.000 0.893 85 L HN 0.750 nan 8.230 nan 0.000 0.432 86 D N -0.921 119.362 120.400 -0.195 0.000 2.123 86 D HA -0.247 4.452 4.640 0.098 0.000 0.196 86 D C 2.084 178.300 176.300 -0.139 0.000 0.992 86 D CA 1.748 55.648 54.000 -0.167 0.000 0.833 86 D CB 0.009 40.733 40.800 -0.127 0.000 0.954 86 D HN 0.372 nan 8.370 nan 0.000 0.455 87 K N -1.319 118.999 120.400 -0.137 0.000 2.116 87 K HA -0.117 4.263 4.320 0.098 0.000 0.203 87 K C 2.027 178.532 176.600 -0.159 0.000 1.052 87 K CA 0.655 56.859 56.287 -0.139 0.000 0.952 87 K CB -0.276 32.150 32.500 -0.124 0.000 0.729 87 K HN 0.256 nan 8.250 nan 0.000 0.446 88 Y N 1.956 122.135 120.300 -0.201 0.000 2.128 88 Y HA -0.237 4.371 4.550 0.098 0.000 0.284 88 Y C 1.823 177.683 175.900 -0.066 0.000 1.154 88 Y CA 1.463 59.520 58.100 -0.072 0.000 1.149 88 Y CB -0.209 38.342 38.460 0.152 0.000 0.976 88 Y HN -0.073 nan 8.280 nan 0.000 0.505 89 L N 0.105 121.402 121.223 0.125 0.000 2.046 89 L HA -0.264 4.135 4.340 0.098 0.000 0.208 89 L C 2.625 179.495 176.870 -0.002 0.000 1.077 89 L CA 1.891 56.767 54.840 0.061 0.000 0.747 89 L CB -0.558 41.375 42.059 -0.210 0.000 0.896 89 L HN 0.162 nan 8.230 nan 0.000 0.432 90 K N -0.029 120.302 120.400 -0.115 0.000 2.057 90 K HA -0.164 4.215 4.320 0.098 0.000 0.206 90 K C 2.157 178.612 176.600 -0.242 0.000 1.050 90 K CA 1.221 57.429 56.287 -0.133 0.000 0.935 90 K CB -0.066 32.359 32.500 -0.124 0.000 0.715 90 K HN 0.280 nan 8.250 nan 0.000 0.439 91 A N 0.145 122.670 122.820 -0.491 0.000 1.902 91 A HA -0.152 4.227 4.320 0.098 0.000 0.217 91 A C 1.109 178.104 177.584 -0.981 0.000 1.181 91 A CA 1.327 52.845 52.037 -0.865 0.000 0.623 91 A CB -0.432 17.680 19.000 -1.482 0.000 0.818 91 A HN 0.416 nan 8.150 nan 0.000 0.443 92 Y N -0.208 119.801 120.300 -0.485 0.000 2.584 92 Y HA 0.237 4.846 4.550 0.098 0.000 0.254 92 Y C 0.270 175.915 175.900 -0.426 0.000 1.177 92 Y CA -1.645 56.072 58.100 -0.639 0.000 1.216 92 Y CB -0.221 37.798 38.460 -0.735 0.000 1.172 92 Y HN 0.190 nan 8.280 nan 0.000 0.529 93 D N 2.641 122.889 120.400 -0.254 0.000 2.451 93 D HA -0.034 4.665 4.640 0.098 0.000 0.254 93 D C -1.702 174.442 176.300 -0.259 0.000 1.204 93 D CA -1.163 52.560 54.000 -0.461 0.000 0.896 93 D CB 1.459 42.193 40.800 -0.111 0.000 1.136 93 D HN 0.090 nan 8.370 nan 0.000 0.499 94 P HA -0.202 nan 4.420 nan 0.000 0.217 94 P C 1.387 178.683 177.300 -0.005 0.000 1.148 94 P CA 1.513 64.575 63.100 -0.063 0.000 0.834 94 P CB 0.067 31.730 31.700 -0.060 0.000 0.783 95 S N -1.985 113.694 115.700 -0.035 0.000 2.447 95 S HA -0.105 4.424 4.470 0.098 0.000 0.233 95 S C 1.698 176.308 174.600 0.016 0.000 1.006 95 S CA 1.781 59.981 58.200 -0.001 0.000 0.957 95 S CB -1.476 61.724 63.200 0.001 0.000 0.773 95 S HN 0.323 nan 8.310 nan 0.000 0.507 96 T N -4.675 109.902 114.554 0.039 0.000 2.987 96 T HA 0.169 4.578 4.350 0.098 0.000 0.248 96 T C 1.377 176.153 174.700 0.126 0.000 0.997 96 T CA -0.112 62.026 62.100 0.063 0.000 1.013 96 T CB -0.644 68.259 68.868 0.057 0.000 1.077 96 T HN 0.565 nan 8.240 nan 0.000 0.483 97 W N 2.915 124.190 121.300 -0.041 0.000 2.812 97 W HA 0.350 5.069 4.660 0.098 0.000 0.263 97 W C 1.025 177.551 176.519 0.012 0.000 1.284 97 W CA 0.808 58.155 57.345 0.002 0.000 1.430 97 W CB -0.073 29.418 29.460 0.052 0.000 1.088 97 W HN 0.584 nan 8.180 nan 0.000 0.623 98 G N 1.940 110.783 108.800 0.071 0.000 2.598 98 G HA2 -0.352 3.667 3.960 0.098 0.000 0.244 98 G HA3 -0.352 3.667 3.960 0.098 0.000 0.244 98 G C 0.370 175.314 174.900 0.073 0.000 1.302 98 G CA 0.325 45.421 45.100 -0.007 0.000 0.903 98 G HN 0.219 nan 8.290 nan 0.000 0.575 99 K N 0.797 121.199 120.400 0.003 0.000 2.397 99 K HA 0.098 4.477 4.320 0.098 0.000 0.202 99 K C 1.180 177.779 176.600 -0.001 0.000 1.022 99 K CA 0.383 56.692 56.287 0.036 0.000 1.141 99 K CB 0.145 32.645 32.500 -0.000 0.000 0.857 99 K HN 0.652 nan 8.250 nan 0.000 0.514 100 K N 1.202 121.551 120.400 -0.085 0.000 2.219 100 K HA 0.103 4.482 4.320 0.098 0.000 0.258 100 K C -0.184 176.524 176.600 0.181 0.000 1.008 100 K CA -0.428 55.809 56.287 -0.084 0.000 0.928 100 K CB 0.895 33.217 32.500 -0.297 0.000 0.983 100 K HN -0.096 nan 8.250 nan 0.000 0.484 101 E N 2.132 122.408 120.200 0.127 0.000 2.366 101 E HA 0.068 4.478 4.350 0.098 0.000 0.266 101 E C -2.043 174.731 176.600 0.290 0.000 1.015 101 E CA -2.030 54.445 56.400 0.125 0.000 0.906 101 E CB 0.388 30.102 29.700 0.025 0.000 0.979 101 E HN 0.345 nan 8.360 nan 0.000 0.443 102 P HA -0.079 nan 4.420 nan 0.000 0.261 102 P C -1.110 176.029 177.300 -0.267 0.000 1.183 102 P CA 0.497 63.215 63.100 -0.635 0.000 0.761 102 P CB 0.629 31.578 31.700 -1.251 0.000 0.785 103 S N 1.724 117.416 115.700 -0.014 0.000 2.671 103 S HA 0.883 5.412 4.470 0.098 0.000 0.277 103 S C -0.001 174.744 174.600 0.241 0.000 1.165 103 S CA -0.157 58.130 58.200 0.144 0.000 0.822 103 S CB 1.624 64.964 63.200 0.233 0.000 1.150 103 S HN 0.825 nan 8.310 nan 0.000 0.479 104 G N 0.566 109.483 108.800 0.196 0.000 2.587 104 G HA2 -0.112 3.907 3.960 0.098 0.000 0.212 104 G HA3 -0.112 3.907 3.960 0.098 0.000 0.212 104 G C 0.526 175.522 174.900 0.161 0.000 1.327 104 G CA 0.222 45.431 45.100 0.182 0.000 0.898 104 G HN 1.339 nan 8.290 nan 0.000 0.551 105 T N 0.630 115.259 114.554 0.124 0.000 2.652 105 T HA -0.144 4.265 4.350 0.098 0.000 0.267 105 T C 2.405 177.203 174.700 0.162 0.000 1.039 105 T CA 2.218 64.384 62.100 0.110 0.000 1.153 105 T CB -0.306 68.602 68.868 0.067 0.000 0.863 105 T HN 0.508 nan 8.240 nan 0.000 0.428 106 Q N 0.498 120.402 119.800 0.173 0.000 2.079 106 Q HA -0.081 4.318 4.340 0.098 0.000 0.200 106 Q C 2.424 178.748 176.000 0.541 0.000 0.974 106 Q CA 1.406 57.398 55.803 0.315 0.000 0.840 106 Q CB -0.477 28.355 28.738 0.157 0.000 0.898 106 Q HN 0.531 nan 8.270 nan 0.000 0.430 107 E N 1.285 121.764 120.200 0.465 0.000 2.077 107 E HA -0.171 4.238 4.350 0.098 0.000 0.193 107 E C 1.624 178.365 176.600 0.235 0.000 0.989 107 E CA 1.454 58.070 56.400 0.360 0.000 0.800 107 E CB 0.010 29.707 29.700 -0.005 0.000 0.746 107 E HN 0.392 nan 8.360 nan 0.000 0.452 108 E N -0.239 120.067 120.200 0.177 0.000 2.077 108 E HA -0.161 4.248 4.350 0.098 0.000 0.193 108 E C 2.014 178.675 176.600 0.102 0.000 0.989 108 E CA 1.021 57.489 56.400 0.114 0.000 0.800 108 E CB -0.214 29.543 29.700 0.095 0.000 0.746 108 E HN 0.399 nan 8.360 nan 0.000 0.452 109 A N 1.456 124.370 122.820 0.158 0.000 1.930 109 A HA -0.173 4.206 4.320 0.098 0.000 0.217 109 A C 2.094 179.694 177.584 0.028 0.000 1.175 109 A CA 1.144 53.264 52.037 0.139 0.000 0.627 109 A CB -0.362 18.782 19.000 0.240 0.000 0.815 109 A HN 0.052 nan 8.150 nan 0.000 0.443 110 R N -0.252 120.311 120.500 0.105 0.000 2.073 110 R HA -0.111 4.288 4.340 0.098 0.000 0.234 110 R C 2.333 178.486 176.300 -0.246 0.000 1.134 110 R CA 1.457 57.413 56.100 -0.241 0.000 0.952 110 R CB -0.448 29.888 30.300 0.060 0.000 0.850 110 R HN 0.429 nan 8.270 nan 0.000 0.433 111 A N 1.305 124.090 122.820 -0.059 0.000 1.908 111 A HA -0.183 4.196 4.320 0.098 0.000 0.218 111 A C 2.222 179.746 177.584 -0.100 0.000 1.181 111 A CA 1.457 53.461 52.037 -0.055 0.000 0.627 111 A CB -0.463 18.538 19.000 0.001 0.000 0.818 111 A HN 0.361 nan 8.150 nan 0.000 0.445 112 R N -0.369 120.068 120.500 -0.105 0.000 2.075 112 R HA -0.067 4.332 4.340 0.098 0.000 0.232 112 R C 2.541 178.724 176.300 -0.195 0.000 1.126 112 R CA 1.469 57.508 56.100 -0.103 0.000 0.963 112 R CB -0.421 29.845 30.300 -0.056 0.000 0.858 112 R HN 0.531 nan 8.270 nan 0.000 0.435 113 S N 1.078 116.532 115.700 -0.410 0.000 2.370 113 S HA -0.226 4.303 4.470 0.098 0.000 0.226 113 S C 1.904 176.153 174.600 -0.584 0.000 1.033 113 S CA 1.259 58.992 58.200 -0.777 0.000 1.011 113 S CB -0.251 61.840 63.200 -1.849 0.000 0.852 113 S HN 0.360 nan 8.310 nan 0.000 0.457 114 Q N 1.428 120.994 119.800 -0.389 0.000 2.084 114 Q HA -0.136 4.263 4.340 0.098 0.000 0.202 114 Q C 1.793 177.819 176.000 0.043 0.000 0.978 114 Q CA 1.429 57.230 55.803 -0.003 0.000 0.844 114 Q CB -0.189 28.552 28.738 0.006 0.000 0.898 114 Q HN 0.496 nan 8.270 nan 0.000 0.426 115 K N 0.130 120.520 120.400 -0.017 0.000 2.147 115 K HA -0.098 4.281 4.320 0.098 0.000 0.205 115 K C 1.869 178.478 176.600 0.016 0.000 1.049 115 K CA 1.180 57.477 56.287 0.016 0.000 0.936 115 K CB -0.018 32.483 32.500 0.001 0.000 0.722 115 K HN 0.244 nan 8.250 nan 0.000 0.446 116 N N 1.172 119.871 118.700 -0.003 0.000 2.120 116 N HA -0.212 4.587 4.740 0.098 0.000 0.188 116 N C 1.801 177.303 175.510 -0.013 0.000 1.024 116 N CA 1.210 54.293 53.050 0.055 0.000 0.852 116 N CB -0.178 38.382 38.487 0.122 0.000 1.003 116 N HN 0.334 nan 8.380 nan 0.000 0.424 117 Q N 1.126 120.774 119.800 -0.253 0.000 2.083 117 Q HA -0.074 4.325 4.340 0.098 0.000 0.198 117 Q C 2.002 177.822 176.000 -0.300 0.000 0.969 117 Q CA 1.169 56.523 55.803 -0.748 0.000 0.838 117 Q CB 0.061 28.376 28.738 -0.705 0.000 0.900 117 Q HN 0.220 nan 8.270 nan 0.000 0.436 118 K N -0.009 120.359 120.400 -0.053 0.000 2.074 118 K HA -0.206 4.173 4.320 0.098 0.000 0.209 118 K C 1.882 178.472 176.600 -0.017 0.000 1.048 118 K CA 1.332 57.630 56.287 0.020 0.000 0.926 118 K CB -0.291 32.316 32.500 0.179 0.000 0.713 118 K HN 0.297 nan 8.250 nan 0.000 0.444 119 A N 1.323 124.146 122.820 0.006 0.000 2.024 119 A HA -0.161 4.218 4.320 0.098 0.000 0.220 119 A C 1.968 179.571 177.584 0.031 0.000 1.164 119 A CA 1.319 53.373 52.037 0.028 0.000 0.643 119 A CB -0.287 18.743 19.000 0.050 0.000 0.806 119 A HN 0.253 nan 8.150 nan 0.000 0.451 120 R N -0.834 119.681 120.500 0.026 0.000 2.105 120 R HA 0.026 4.425 4.340 0.098 0.000 0.214 120 R C 2.162 178.474 176.300 0.019 0.000 1.091 120 R CA 1.572 57.711 56.100 0.065 0.000 1.007 120 R CB -1.406 29.007 30.300 0.188 0.000 0.912 120 R HN 0.629 nan 8.270 nan 0.000 0.450 121 V N -1.893 117.976 119.914 -0.076 0.000 2.878 121 V HA 0.242 4.421 4.120 0.098 0.000 0.250 121 V C 1.242 177.307 176.094 -0.047 0.000 1.075 121 V CA 0.380 62.617 62.300 -0.105 0.000 1.096 121 V CB -0.242 31.388 31.823 -0.322 0.000 0.724 121 V HN 0.024 nan 8.190 nan 0.000 0.467 122 M N 1.488 121.061 119.600 -0.046 0.000 2.157 122 M HA 0.621 5.160 4.480 0.098 0.000 0.354 122 M C -1.434 174.893 176.300 0.044 0.000 1.170 122 M CA -0.176 55.146 55.300 0.037 0.000 1.060 122 M CB 1.545 34.184 32.600 0.065 0.000 1.615 122 M HN 0.125 nan 8.290 nan 0.000 0.460 123 V N 4.277 124.226 119.914 0.057 0.000 2.686 123 V HA 0.362 4.541 4.120 0.098 0.000 0.306 123 V C -1.103 174.960 176.094 -0.051 0.000 1.065 123 V CA -0.912 61.376 62.300 -0.019 0.000 0.894 123 V CB 2.414 34.193 31.823 -0.073 0.000 1.004 123 V HN 0.734 nan 8.190 nan 0.000 0.424 124 D N 4.185 124.550 120.400 -0.058 0.000 2.256 124 D HA 0.427 5.127 4.640 0.098 0.000 0.250 124 D C -0.303 175.932 176.300 -0.108 0.000 1.093 124 D CA -0.186 53.782 54.000 -0.054 0.000 0.882 124 D CB 1.411 42.196 40.800 -0.025 0.000 1.185 124 D HN 0.155 nan 8.370 nan 0.000 0.437 125 I N 4.422 124.935 120.570 -0.094 0.000 2.304 125 I HA 0.239 4.468 4.170 0.098 0.000 0.291 125 I C -2.005 174.086 176.117 -0.043 0.000 1.018 125 I CA -2.612 58.625 61.300 -0.106 0.000 1.260 125 I CB 0.631 38.578 38.000 -0.089 0.000 1.390 125 I HN 0.042 nan 8.210 nan 0.000 0.475 126 P HA 0.216 nan 4.420 nan 0.000 0.276 126 P C -0.385 176.919 177.300 0.008 0.000 1.261 126 P CA -0.478 62.613 63.100 -0.015 0.000 0.800 126 P CB 0.852 32.539 31.700 -0.022 0.000 1.066 127 A N 1.253 124.086 122.820 0.020 0.000 2.483 127 A HA 0.099 4.478 4.320 0.098 0.000 0.238 127 A C 0.599 178.204 177.584 0.035 0.000 1.070 127 A CA 0.015 52.074 52.037 0.036 0.000 0.770 127 A CB -1.071 17.952 19.000 0.038 0.000 1.008 127 A HN 0.744 nan 8.150 nan 0.000 0.497 128 N N 0.091 118.819 118.700 0.046 0.000 2.726 128 N HA -0.124 4.676 4.740 0.098 0.000 0.253 128 N C -0.673 174.857 175.510 0.033 0.000 1.059 128 N CA 1.498 54.572 53.050 0.040 0.000 0.701 128 N CB -1.615 36.890 38.487 0.030 0.000 0.899 128 N HN 0.715 nan 8.380 nan 0.000 0.548 129 T N 0.501 115.078 114.554 0.038 0.000 2.881 129 T HA 0.434 4.843 4.350 0.098 0.000 0.290 129 T C 0.061 174.778 174.700 0.027 0.000 1.000 129 T CA -0.332 61.782 62.100 0.022 0.000 0.978 129 T CB 2.189 71.062 68.868 0.009 0.000 0.997 129 T HN 0.041 nan 8.240 nan 0.000 0.443 130 T N 3.797 118.345 114.554 -0.010 0.000 2.770 130 T HA 0.580 4.989 4.350 0.098 0.000 0.283 130 T C -0.117 174.545 174.700 -0.064 0.000 0.988 130 T CA -0.466 61.617 62.100 -0.027 0.000 0.957 130 T CB 0.262 69.086 68.868 -0.074 0.000 0.930 130 T HN 0.427 nan 8.240 nan 0.000 0.443 131 I N 4.268 124.832 120.570 -0.010 0.000 2.355 131 I HA 0.560 4.789 4.170 0.098 0.000 0.288 131 I C -0.200 175.909 176.117 -0.014 0.000 0.999 131 I CA -1.127 60.175 61.300 0.005 0.000 1.163 131 I CB 1.435 39.515 38.000 0.134 0.000 1.316 131 I HN 0.345 nan 8.210 nan 0.000 0.454 132 V N 2.129 121.991 119.914 -0.086 0.000 2.789 132 V HA 0.828 5.007 4.120 0.098 0.000 0.311 132 V C 0.239 176.330 176.094 -0.005 0.000 1.073 132 V CA -0.723 61.537 62.300 -0.067 0.000 0.921 132 V CB 1.453 33.212 31.823 -0.108 0.000 1.009 132 V HN 0.765 nan 8.190 nan 0.000 0.426 133 G N 1.951 110.741 108.800 -0.016 0.000 2.380 133 G HA2 0.447 4.466 3.960 0.098 0.000 0.262 133 G HA3 0.447 4.466 3.960 0.098 0.000 0.262 133 G C 0.044 174.974 174.900 0.051 0.000 1.243 133 G CA -0.210 44.884 45.100 -0.010 0.000 0.865 133 G HN 0.901 nan 8.290 nan 0.000 0.513 134 S N 1.057 116.804 115.700 0.078 0.000 2.523 134 S HA 0.611 5.140 4.470 0.098 0.000 0.275 134 S C 1.109 175.714 174.600 0.009 0.000 1.281 134 S CA 0.573 58.814 58.200 0.068 0.000 1.050 134 S CB 0.863 64.096 63.200 0.055 0.000 0.937 134 S HN 1.738 nan 8.310 nan 0.000 0.492 135 G N 2.877 111.675 108.800 -0.002 0.000 2.569 135 G HA2 -0.290 3.729 3.960 0.098 0.000 0.259 135 G HA3 -0.290 3.729 3.960 0.098 0.000 0.259 135 G C 0.652 175.536 174.900 -0.028 0.000 1.263 135 G CA 0.346 45.434 45.100 -0.019 0.000 0.928 135 G HN 1.172 nan 8.290 nan 0.000 0.572 136 T N -2.395 112.141 114.554 -0.030 0.000 3.044 136 T HA 0.274 4.683 4.350 0.098 0.000 0.260 136 T C 1.056 175.732 174.700 -0.040 0.000 1.019 136 T CA 1.035 63.115 62.100 -0.033 0.000 0.921 136 T CB -0.013 68.840 68.868 -0.025 0.000 1.053 136 T HN 1.358 nan 8.240 nan 0.000 0.533 137 N N 1.118 119.791 118.700 -0.045 0.000 2.299 137 N HA 0.336 5.135 4.740 0.098 0.000 0.246 137 N C -0.039 175.427 175.510 -0.074 0.000 1.254 137 N CA -0.462 52.556 53.050 -0.054 0.000 0.879 137 N CB 0.248 38.711 38.487 -0.040 0.000 1.214 137 N HN 0.401 nan 8.380 nan 0.000 0.510 138 A N 1.010 123.778 122.820 -0.087 0.000 2.454 138 A HA 0.432 4.811 4.320 0.098 0.000 0.260 138 A C -0.064 177.405 177.584 -0.191 0.000 1.106 138 A CA 0.061 52.029 52.037 -0.114 0.000 0.780 138 A CB 0.221 19.161 19.000 -0.100 0.000 1.044 138 A HN 0.332 nan 8.150 nan 0.000 0.498 139 K N 1.571 121.852 120.400 -0.199 0.000 2.422 139 K HA 0.587 4.966 4.320 0.098 0.000 0.251 139 K C -1.570 174.851 176.600 -0.298 0.000 0.933 139 K CA -0.708 55.420 56.287 -0.265 0.000 0.798 139 K CB 2.696 35.093 32.500 -0.172 0.000 1.238 139 K HN 0.352 nan 8.250 nan 0.000 0.428 140 V N 2.948 122.589 119.914 -0.455 0.000 2.378 140 V HA 0.312 4.491 4.120 0.098 0.000 0.288 140 V C -0.689 175.291 176.094 -0.191 0.000 1.016 140 V CA -0.858 61.230 62.300 -0.354 0.000 0.840 140 V CB 1.586 33.039 31.823 -0.617 0.000 0.994 140 V HN 0.462 nan 8.190 nan 0.000 0.431 141 V N 4.176 124.043 119.914 -0.077 0.000 2.384 141 V HA 0.741 4.920 4.120 0.098 0.000 0.287 141 V C 1.128 177.240 176.094 0.029 0.000 1.020 141 V CA 0.574 62.860 62.300 -0.022 0.000 0.850 141 V CB 0.856 32.663 31.823 -0.027 0.000 0.987 141 V HN 1.120 nan 8.190 nan 0.000 0.436 142 G N 3.962 112.799 108.800 0.063 0.000 2.234 142 G HA2 -0.182 3.837 3.960 0.098 0.000 0.260 142 G HA3 -0.182 3.837 3.960 0.098 0.000 0.260 142 G C 0.618 175.560 174.900 0.070 0.000 0.987 142 G CA 0.010 45.159 45.100 0.082 0.000 0.625 142 G HN 1.343 nan 8.290 nan 0.000 0.532 143 G N -0.347 108.512 108.800 0.098 0.000 2.503 143 G HA2 0.465 4.484 3.960 0.098 0.000 0.257 143 G HA3 0.465 4.484 3.960 0.098 0.000 0.257 143 G C -0.241 174.761 174.900 0.170 0.000 1.214 143 G CA 0.254 45.443 45.100 0.148 0.000 0.839 143 G HN 0.643 nan 8.290 nan 0.000 0.559 144 N N 0.539 119.364 118.700 0.208 0.000 2.623 144 N HA 0.307 5.106 4.740 0.098 0.000 0.256 144 N C -0.987 174.748 175.510 0.375 0.000 1.045 144 N CA -0.670 52.516 53.050 0.227 0.000 0.863 144 N CB 0.561 39.162 38.487 0.189 0.000 1.182 144 N HN 0.137 nan 8.380 nan 0.000 0.523 145 F N 1.887 121.892 119.950 0.093 0.000 2.456 145 F HA 0.209 4.797 4.527 0.102 0.000 0.358 145 F C 0.783 176.608 175.800 0.043 0.000 1.095 145 F CA -0.404 57.644 58.000 0.079 0.000 1.216 145 F CB 1.058 40.117 39.000 0.099 0.000 1.125 145 F HN 0.460 nan 8.300 nan 0.000 0.549 146 Q N 3.982 123.887 119.800 0.175 0.000 2.333 146 Q HA 0.622 5.021 4.340 0.098 0.000 0.267 146 Q C -1.475 174.565 176.000 0.068 0.000 1.012 146 Q CA -0.571 55.295 55.803 0.107 0.000 0.824 146 Q CB 1.341 30.127 28.738 0.080 0.000 1.290 146 Q HN 0.644 nan 8.270 nan 0.000 0.449 147 I N 4.459 125.068 120.570 0.065 0.000 2.390 147 I HA 0.265 4.494 4.170 0.098 0.000 0.283 147 I C 0.268 176.405 176.117 0.032 0.000 1.016 147 I CA -0.390 60.940 61.300 0.049 0.000 1.151 147 I CB 1.346 39.387 38.000 0.069 0.000 1.293 147 I HN 0.619 nan 8.210 nan 0.000 0.458 148 K N 2.940 123.354 120.400 0.023 0.000 2.353 148 K HA 0.152 4.531 4.320 0.098 0.000 0.195 148 K C 0.815 177.427 176.600 0.020 0.000 1.031 148 K CA 0.062 56.358 56.287 0.014 0.000 1.079 148 K CB 0.545 33.050 32.500 0.010 0.000 0.857 148 K HN 0.698 nan 8.250 nan 0.000 0.535 149 S N 0.443 116.161 115.700 0.031 0.000 2.719 149 S HA 0.229 4.758 4.470 0.098 0.000 0.285 149 S C -0.509 174.133 174.600 0.070 0.000 1.137 149 S CA -0.863 57.363 58.200 0.043 0.000 1.012 149 S CB 1.425 64.647 63.200 0.037 0.000 1.134 149 S HN 0.059 nan 8.310 nan 0.000 0.544 150 D N -0.326 120.129 120.400 0.091 0.000 2.163 150 D HA 0.449 5.148 4.640 0.098 0.000 0.248 150 D C -0.736 175.648 176.300 0.140 0.000 1.035 150 D CA 0.012 54.100 54.000 0.147 0.000 0.872 150 D CB 0.405 41.307 40.800 0.170 0.000 1.183 150 D HN 0.656 nan 8.370 nan 0.000 0.445 151 N N 2.314 121.130 118.700 0.193 0.000 2.744 151 N HA -0.137 4.662 4.740 0.098 0.000 0.263 151 N C -2.047 173.547 175.510 0.139 0.000 1.150 151 N CA 0.380 53.528 53.050 0.163 0.000 0.668 151 N CB -0.949 37.592 38.487 0.090 0.000 0.908 151 N HN 0.140 nan 8.380 nan 0.000 0.562 152 V N 3.542 123.558 119.914 0.170 0.000 2.638 152 V HA 0.613 4.793 4.120 0.098 0.000 0.306 152 V C 0.485 176.698 176.094 0.199 0.000 1.052 152 V CA -0.642 61.748 62.300 0.150 0.000 0.885 152 V CB 1.993 33.891 31.823 0.125 0.000 0.999 152 V HN 0.296 nan 8.190 nan 0.000 0.424 153 I N 5.438 126.113 120.570 0.174 0.000 2.433 153 I HA 0.563 4.792 4.170 0.098 0.000 0.292 153 I C -0.876 175.301 176.117 0.100 0.000 1.001 153 I CA -0.441 60.969 61.300 0.184 0.000 1.119 153 I CB 1.950 40.079 38.000 0.214 0.000 1.289 153 I HN 0.425 nan 8.210 nan 0.000 0.438 154 I N 6.576 127.186 120.570 0.067 0.000 2.439 154 I HA 0.496 4.726 4.170 0.098 0.000 0.285 154 I C -0.519 175.581 176.117 -0.028 0.000 1.021 154 I CA -0.480 60.876 61.300 0.094 0.000 1.091 154 I CB 1.502 39.640 38.000 0.229 0.000 1.242 154 I HN 0.514 nan 8.210 nan 0.000 0.439 155 R N 3.697 124.165 120.500 -0.053 0.000 2.698 155 R HA 0.392 4.791 4.340 0.098 0.000 0.275 155 R C -0.239 176.015 176.300 -0.076 0.000 1.001 155 R CA -1.164 54.860 56.100 -0.127 0.000 0.896 155 R CB 1.509 31.659 30.300 -0.249 0.000 1.218 155 R HN 0.627 nan 8.270 nan 0.000 0.462 156 N N 0.675 119.336 118.700 -0.066 0.000 2.754 156 N HA -0.170 4.629 4.740 0.098 0.000 0.248 156 N C -1.518 173.924 175.510 -0.114 0.000 1.093 156 N CA 0.695 53.704 53.050 -0.067 0.000 0.699 156 N CB -0.804 37.643 38.487 -0.066 0.000 1.016 156 N HN 0.539 nan 8.380 nan 0.000 0.552 157 I N 0.238 120.704 120.570 -0.174 0.000 2.509 157 I HA 0.228 4.457 4.170 0.098 0.000 0.293 157 I C 0.391 176.247 176.117 -0.434 0.000 1.020 157 I CA -0.761 60.331 61.300 -0.347 0.000 1.088 157 I CB 1.839 39.510 38.000 -0.548 0.000 1.267 157 I HN 0.107 nan 8.210 nan 0.000 0.430 158 E N 5.978 125.922 120.200 -0.426 0.000 2.089 158 E HA 0.299 4.708 4.350 0.098 0.000 0.284 158 E C -1.411 174.880 176.600 -0.514 0.000 1.023 158 E CA -0.529 55.633 56.400 -0.397 0.000 0.819 158 E CB 0.579 30.135 29.700 -0.240 0.000 1.076 158 E HN 0.314 nan 8.360 nan 0.000 0.396 159 F N 3.405 123.053 119.950 -0.504 0.000 2.424 159 F HA 0.222 4.808 4.527 0.098 0.000 0.356 159 F C 0.631 176.284 175.800 -0.246 0.000 1.110 159 F CA -0.203 57.574 58.000 -0.372 0.000 1.161 159 F CB 1.138 39.915 39.000 -0.371 0.000 1.115 159 F HN 0.330 nan 8.300 nan 0.000 0.507 160 Q N 1.955 121.740 119.800 -0.025 0.000 2.340 160 Q HA 0.240 4.639 4.340 0.098 0.000 0.268 160 Q C -0.939 175.092 176.000 0.052 0.000 1.031 160 Q CA -1.041 54.748 55.803 -0.023 0.000 0.804 160 Q CB 2.050 30.756 28.738 -0.053 0.000 1.286 160 Q HN 0.606 nan 8.270 nan 0.000 0.448 161 D N 1.709 122.154 120.400 0.074 0.000 2.956 161 D HA -0.183 4.516 4.640 0.098 0.000 0.240 161 D C -1.069 175.399 176.300 0.280 0.000 1.141 161 D CA 0.692 54.816 54.000 0.206 0.000 0.820 161 D CB -0.550 40.354 40.800 0.174 0.000 0.988 161 D HN 0.686 nan 8.370 nan 0.000 0.417 162 A N 2.897 125.901 122.820 0.307 0.000 2.666 162 A HA 0.353 4.732 4.320 0.098 0.000 0.301 162 A C -0.371 177.463 177.584 0.417 0.000 1.470 162 A CA -0.267 51.955 52.037 0.308 0.000 1.159 162 A CB -0.178 18.987 19.000 0.275 0.000 1.116 162 A HN 0.418 nan 8.150 nan 0.000 0.548 163 Y N 2.104 122.492 120.300 0.147 0.000 2.331 163 Y HA 0.434 5.045 4.550 0.102 0.000 0.338 163 Y C -0.406 175.480 175.900 -0.024 0.000 0.992 163 Y CA -0.980 57.093 58.100 -0.046 0.000 1.121 163 Y CB 1.276 39.590 38.460 -0.244 0.000 1.184 163 Y HN 0.597 nan 8.280 nan 0.000 0.469 164 D N 4.691 124.947 120.400 -0.240 0.000 2.392 164 D HA 0.082 4.781 4.640 0.098 0.000 0.228 164 D C -0.110 176.018 176.300 -0.287 0.000 1.074 164 D CA -0.168 53.809 54.000 -0.038 0.000 0.838 164 D CB 0.630 41.320 40.800 -0.184 0.000 1.067 164 D HN 0.656 nan 8.370 nan 0.000 0.511 165 Y N 2.405 122.647 120.300 -0.098 0.000 2.574 165 Y HA 0.016 4.630 4.550 0.107 0.000 0.294 165 Y C 0.505 175.910 175.900 -0.825 0.000 1.142 165 Y CA 0.675 58.508 58.100 -0.445 0.000 1.314 165 Y CB -0.005 38.033 38.460 -0.703 0.000 0.991 165 Y HN 0.303 nan 8.280 nan 0.000 0.555 166 F N -0.442 119.547 119.950 0.065 0.000 2.564 166 F HA 0.394 4.981 4.527 0.100 0.000 0.329 166 F C -2.604 173.113 175.800 -0.139 0.000 1.458 166 F CA -3.201 54.752 58.000 -0.078 0.000 1.117 166 F CB 0.102 38.983 39.000 -0.198 0.000 1.383 166 F HN -0.224 nan 8.300 nan 0.000 0.571 167 P HA -0.030 nan 4.420 nan 0.000 0.267 167 P C -0.403 177.069 177.300 0.287 0.000 1.200 167 P CA 0.049 63.096 63.100 -0.087 0.000 0.772 167 P CB 0.740 32.159 31.700 -0.467 0.000 0.855 168 Q N 2.859 122.827 119.800 0.281 0.000 2.271 168 Q HA 0.162 4.561 4.340 0.098 0.000 0.258 168 Q C -1.034 175.161 176.000 0.325 0.000 0.936 168 Q CA -0.716 55.274 55.803 0.312 0.000 0.909 168 Q CB 0.952 29.766 28.738 0.127 0.000 1.253 168 Q HN 0.575 nan 8.270 nan 0.000 0.440 169 W N 5.380 126.679 121.300 -0.002 0.000 2.311 169 W HA 0.194 4.907 4.660 0.088 0.000 0.310 169 W C -1.120 175.249 176.519 -0.251 0.000 1.274 169 W CA -0.224 56.814 57.345 -0.513 0.000 1.215 169 W CB 1.096 30.168 29.460 -0.647 0.000 1.227 169 W HN 0.650 nan 8.180 nan 0.000 0.523 170 D N 8.665 128.457 120.400 -1.014 0.000 2.440 170 D HA 0.208 4.907 4.640 0.098 0.000 0.252 170 D C -1.507 173.993 176.300 -1.333 0.000 1.180 170 D CA -2.342 51.120 54.000 -0.897 0.000 0.894 170 D CB 1.936 42.460 40.800 -0.460 0.000 1.111 170 D HN 0.134 nan 8.370 nan 0.000 0.544 171 P HA -0.056 nan 4.420 nan 0.000 0.230 171 P C 0.949 178.024 177.300 -0.374 0.000 1.158 171 P CA 0.783 63.422 63.100 -0.768 0.000 0.769 171 P CB 0.112 31.721 31.700 -0.153 0.000 0.807 172 T N -5.157 109.198 114.554 -0.332 0.000 3.069 172 T HA 0.071 4.480 4.350 0.098 0.000 0.252 172 T C 0.551 175.142 174.700 -0.182 0.000 1.053 172 T CA -0.180 61.804 62.100 -0.192 0.000 0.964 172 T CB -0.656 68.128 68.868 -0.140 0.000 1.005 172 T HN -0.176 nan 8.240 nan 0.000 0.532 173 D N 1.970 122.219 120.400 -0.253 0.000 2.453 173 D HA 0.475 5.175 4.640 0.098 0.000 0.223 173 D C 0.854 177.077 176.300 -0.128 0.000 1.183 173 D CA 0.996 54.885 54.000 -0.185 0.000 0.933 173 D CB -0.212 40.458 40.800 -0.216 0.000 1.038 173 D HN 0.698 nan 8.370 nan 0.000 0.513 174 G N 2.274 111.029 108.800 -0.075 0.000 2.756 174 G HA2 -0.211 3.808 3.960 0.098 0.000 0.678 174 G HA3 -0.211 3.808 3.960 0.098 0.000 0.678 174 G C 0.956 175.842 174.900 -0.024 0.000 1.349 174 G CA -0.011 45.071 45.100 -0.030 0.000 0.847 174 G HN 0.639 nan 8.290 nan 0.000 0.548 175 S N -1.428 114.275 115.700 0.005 0.000 2.447 175 S HA 0.116 4.645 4.470 0.098 0.000 0.233 175 S C 1.821 176.443 174.600 0.036 0.000 1.006 175 S CA 1.881 60.090 58.200 0.015 0.000 0.957 175 S CB -0.101 63.112 63.200 0.022 0.000 0.773 175 S HN 2.218 nan 8.310 nan 0.000 0.507 176 S N -0.174 115.561 115.700 0.060 0.000 2.846 176 S HA 0.608 5.137 4.470 0.098 0.000 0.249 176 S C 0.823 175.528 174.600 0.174 0.000 1.028 176 S CA -0.156 58.119 58.200 0.124 0.000 1.043 176 S CB -0.157 63.133 63.200 0.149 0.000 0.990 176 S HN 1.384 nan 8.310 nan 0.000 0.564 177 G N 1.465 110.265 108.800 -0.000 0.000 2.829 177 G HA2 -0.066 3.953 3.960 0.098 0.000 0.628 177 G HA3 -0.066 3.953 3.960 0.098 0.000 0.628 177 G C -1.119 173.676 174.900 -0.175 0.000 1.412 177 G CA -0.533 44.397 45.100 -0.284 0.000 0.864 177 G HN 0.542 nan 8.290 nan 0.000 0.544 178 N N -1.331 117.097 118.700 -0.452 0.000 2.710 178 N HA 0.445 5.244 4.740 0.098 0.000 0.257 178 N C -1.300 174.153 175.510 -0.094 0.000 1.327 178 N CA -0.599 52.419 53.050 -0.054 0.000 0.861 178 N CB 1.299 39.780 38.487 -0.010 0.000 1.532 178 N HN 0.558 nan 8.380 nan 0.000 0.499 179 W N 0.829 122.289 121.300 0.267 0.000 2.365 179 W HA 0.467 5.176 4.660 0.082 0.000 0.316 179 W C 0.473 176.999 176.519 0.012 0.000 1.164 179 W CA -0.324 57.151 57.345 0.218 0.000 1.204 179 W CB 0.666 30.258 29.460 0.220 0.000 1.213 179 W HN 0.107 nan 8.180 nan 0.000 0.539 180 N N 1.723 120.531 118.700 0.179 0.000 2.238 180 N HA 0.469 5.268 4.740 0.098 0.000 0.302 180 N C -1.087 174.401 175.510 -0.037 0.000 1.072 180 N CA -0.555 52.513 53.050 0.029 0.000 0.792 180 N CB 2.298 40.771 38.487 -0.024 0.000 1.425 180 N HN 0.228 nan 8.380 nan 0.000 0.478 181 S N 0.535 116.167 115.700 -0.113 0.000 2.677 181 S HA 0.342 4.871 4.470 0.098 0.000 0.304 181 S C 0.724 175.174 174.600 -0.250 0.000 1.108 181 S CA -0.470 57.603 58.200 -0.213 0.000 0.944 181 S CB 2.196 65.232 63.200 -0.273 0.000 1.127 181 S HN 0.446 nan 8.310 nan 0.000 0.511 182 Q N -0.296 119.214 119.800 -0.485 0.000 2.392 182 Q HA 0.179 4.578 4.340 0.098 0.000 0.219 182 Q C -0.906 174.832 176.000 -0.436 0.000 0.895 182 Q CA 0.750 56.224 55.803 -0.548 0.000 0.929 182 Q CB 0.209 28.493 28.738 -0.757 0.000 1.077 182 Q HN 0.622 nan 8.270 nan 0.000 0.532 183 Y N 1.284 121.601 120.300 0.030 0.000 2.328 183 Y HA 0.312 4.921 4.550 0.098 0.000 0.337 183 Y C 0.170 176.117 175.900 0.079 0.000 1.008 183 Y CA -1.493 56.641 58.100 0.057 0.000 1.129 183 Y CB 0.814 39.315 38.460 0.067 0.000 1.185 183 Y HN -0.165 nan 8.280 nan 0.000 0.476 184 D N 1.253 121.779 120.400 0.211 0.000 2.332 184 D HA 0.179 4.878 4.640 0.098 0.000 0.252 184 D C 0.361 176.723 176.300 0.104 0.000 1.050 184 D CA -0.418 53.654 54.000 0.119 0.000 0.970 184 D CB 1.043 41.876 40.800 0.055 0.000 1.141 184 D HN 0.558 nan 8.370 nan 0.000 0.485 185 N N -0.311 118.399 118.700 0.017 0.000 2.106 185 N HA 0.002 4.801 4.740 0.098 0.000 0.188 185 N C 0.058 175.455 175.510 -0.188 0.000 1.029 185 N CA 0.875 53.901 53.050 -0.040 0.000 0.848 185 N CB 0.179 38.679 38.487 0.021 0.000 1.007 185 N HN 0.345 nan 8.380 nan 0.000 0.423 186 I N 0.027 120.483 120.570 -0.190 0.000 2.499 186 I HA 0.219 4.448 4.170 0.098 0.000 0.288 186 I C -1.075 175.028 176.117 -0.024 0.000 1.048 186 I CA -0.573 60.662 61.300 -0.109 0.000 1.062 186 I CB 2.346 40.234 38.000 -0.188 0.000 1.238 186 I HN -0.140 nan 8.210 nan 0.000 0.426 187 T N 6.743 121.325 114.554 0.048 0.000 2.770 187 T HA 0.550 4.959 4.350 0.098 0.000 0.283 187 T C -0.047 174.681 174.700 0.047 0.000 0.988 187 T CA -0.300 61.829 62.100 0.049 0.000 0.957 187 T CB 0.975 69.883 68.868 0.067 0.000 0.930 187 T HN 0.280 nan 8.240 nan 0.000 0.443 188 I N 4.135 124.723 120.570 0.028 0.000 2.287 188 I HA 0.245 4.474 4.170 0.098 0.000 0.290 188 I C 0.424 176.539 176.117 -0.002 0.000 1.069 188 I CA -0.546 60.761 61.300 0.011 0.000 1.237 188 I CB 0.286 38.276 38.000 -0.018 0.000 1.418 188 I HN 0.427 nan 8.210 nan 0.000 0.481 189 N N 5.482 124.184 118.700 0.004 0.000 2.955 189 N HA 0.259 5.058 4.740 0.098 0.000 0.242 189 N C 0.742 176.240 175.510 -0.019 0.000 1.123 189 N CA 0.291 53.338 53.050 -0.004 0.000 0.949 189 N CB 0.821 39.314 38.487 0.010 0.000 1.214 189 N HN 0.821 nan 8.380 nan 0.000 0.504 190 G N 1.380 110.154 108.800 -0.043 0.000 2.184 190 G HA2 -0.223 3.796 3.960 0.098 0.000 0.264 190 G HA3 -0.223 3.796 3.960 0.098 0.000 0.264 190 G C 0.551 175.422 174.900 -0.048 0.000 0.975 190 G CA 0.071 45.137 45.100 -0.056 0.000 0.642 190 G HN 0.812 nan 8.290 nan 0.000 0.536 191 G N -0.098 108.683 108.800 -0.032 0.000 2.544 191 G HA2 0.638 4.657 3.960 0.098 0.000 0.242 191 G HA3 0.638 4.657 3.960 0.098 0.000 0.242 191 G C 0.303 175.186 174.900 -0.028 0.000 1.247 191 G CA 1.117 46.214 45.100 -0.006 0.000 0.840 191 G HN 1.475 nan 8.290 nan 0.000 0.578 192 T N -2.164 112.404 114.554 0.023 0.000 2.903 192 T HA 0.492 4.901 4.350 0.098 0.000 0.299 192 T C -0.383 174.399 174.700 0.136 0.000 1.093 192 T CA -0.789 61.315 62.100 0.006 0.000 1.002 192 T CB 1.248 70.132 68.868 0.026 0.000 1.127 192 T HN 0.878 nan 8.240 nan 0.000 0.488 193 H N -0.497 118.709 119.070 0.226 0.000 2.740 193 H HA -0.091 4.525 4.556 0.099 0.000 0.327 193 H C -0.775 174.666 175.328 0.189 0.000 1.077 193 H CA 0.515 56.693 56.048 0.217 0.000 1.088 193 H CB -1.561 28.305 29.762 0.172 0.000 1.619 193 H HN 0.628 nan 8.280 nan 0.000 0.386 194 I N 0.861 121.595 120.570 0.273 0.000 2.545 194 I HA 0.274 4.503 4.170 0.098 0.000 0.292 194 I C -0.561 175.776 176.117 0.367 0.000 1.040 194 I CA -0.675 60.784 61.300 0.266 0.000 1.068 194 I CB 1.454 39.558 38.000 0.173 0.000 1.251 194 I HN 0.276 nan 8.210 nan 0.000 0.424 195 W N 8.345 129.736 121.300 0.153 0.000 2.475 195 W HA 0.639 5.357 4.660 0.098 0.000 0.320 195 W C -1.588 175.023 176.519 0.153 0.000 1.022 195 W CA -1.263 56.177 57.345 0.159 0.000 1.240 195 W CB 1.024 30.582 29.460 0.164 0.000 1.328 195 W HN 0.186 nan 8.180 nan 0.000 0.439 196 I N 6.108 126.799 120.570 0.200 0.000 2.354 196 I HA 0.238 4.467 4.170 0.098 0.000 0.286 196 I C -0.644 175.417 176.117 -0.093 0.000 1.007 196 I CA -0.345 60.980 61.300 0.041 0.000 1.167 196 I CB 1.381 39.470 38.000 0.148 0.000 1.320 196 I HN 0.334 nan 8.210 nan 0.000 0.458 197 D N 3.579 123.795 120.400 -0.307 0.000 2.857 197 D HA 0.379 5.078 4.640 0.098 0.000 0.227 197 D C -0.315 175.922 176.300 -0.105 0.000 1.192 197 D CA -0.375 53.444 54.000 -0.301 0.000 0.857 197 D CB 0.884 41.173 40.800 -0.853 0.000 1.645 197 D HN 0.550 nan 8.370 nan 0.000 0.482 198 H N 0.349 119.390 119.070 -0.048 0.000 2.741 198 H HA -0.201 4.415 4.556 0.100 0.000 0.305 198 H C -0.625 174.648 175.328 -0.092 0.000 1.169 198 H CA 0.854 56.878 56.048 -0.041 0.000 1.144 198 H CB -1.489 28.223 29.762 -0.083 0.000 1.397 198 H HN 0.296 nan 8.280 nan 0.000 0.409 199 C N -0.379 118.885 119.300 -0.061 0.000 2.349 199 C HA 0.621 5.140 4.460 0.098 0.000 0.361 199 C C 0.983 175.760 174.990 -0.356 0.000 1.189 199 C CA -0.369 58.513 59.018 -0.227 0.000 2.155 199 C CB 1.853 29.413 27.740 -0.300 0.000 2.336 199 C HN 0.526 nan 8.230 nan 0.000 0.540 200 T N 1.612 115.860 114.554 -0.511 0.000 2.829 200 T HA 0.649 5.059 4.350 0.098 0.000 0.280 200 T C -1.156 173.067 174.700 -0.794 0.000 0.999 200 T CA -0.005 61.822 62.100 -0.454 0.000 0.983 200 T CB 0.538 69.290 68.868 -0.193 0.000 0.968 200 T HN 0.390 nan 8.240 nan 0.000 0.446 201 F N 3.690 123.422 119.950 -0.364 0.000 2.536 201 F HA 0.562 5.147 4.527 0.097 0.000 0.322 201 F C 0.355 175.861 175.800 -0.490 0.000 1.144 201 F CA -0.937 56.850 58.000 -0.355 0.000 0.924 201 F CB 1.510 40.270 39.000 -0.399 0.000 1.181 201 F HN 0.640 nan 8.300 nan 0.000 0.438 202 N N -0.782 117.736 118.700 -0.304 0.000 3.039 202 N HA 0.354 5.153 4.740 0.098 0.000 0.257 202 N C -1.105 174.270 175.510 -0.226 0.000 1.497 202 N CA -0.868 51.913 53.050 -0.448 0.000 0.861 202 N CB 0.913 38.887 38.487 -0.854 0.000 1.479 202 N HN 0.147 nan 8.380 nan 0.000 0.547 203 D N -0.889 119.395 120.400 -0.194 0.000 2.358 203 D HA 0.267 4.966 4.640 0.098 0.000 0.224 203 D C 1.163 177.466 176.300 0.004 0.000 1.123 203 D CA 0.841 54.755 54.000 -0.144 0.000 0.833 203 D CB -0.363 40.304 40.800 -0.223 0.000 0.946 203 D HN 0.849 nan 8.370 nan 0.000 0.505 204 G N 1.139 109.922 108.800 -0.027 0.000 2.611 204 G HA2 -0.367 3.652 3.960 0.098 0.000 0.301 204 G HA3 -0.367 3.652 3.960 0.098 0.000 0.301 204 G C 1.084 176.007 174.900 0.038 0.000 1.233 204 G CA 0.504 45.606 45.100 0.003 0.000 0.993 204 G HN 0.269 nan 8.290 nan 0.000 0.553 205 S N 0.932 116.651 115.700 0.032 0.000 2.575 205 S HA 0.208 4.737 4.470 0.098 0.000 0.215 205 S C 1.206 175.833 174.600 0.045 0.000 0.966 205 S CA 0.625 58.842 58.200 0.029 0.000 0.911 205 S CB 0.079 63.278 63.200 -0.001 0.000 0.780 205 S HN 0.501 nan 8.310 nan 0.000 0.514 206 R N 2.067 122.622 120.500 0.092 0.000 2.983 206 R HA 0.237 4.636 4.340 0.098 0.000 0.300 206 R C -2.902 173.574 176.300 0.292 0.000 1.367 206 R CA -1.606 54.582 56.100 0.148 0.000 1.564 206 R CB 0.689 31.043 30.300 0.090 0.000 1.314 206 R HN 0.231 nan 8.270 nan 0.000 0.622 207 P HA 0.012 nan 4.420 nan 0.000 0.272 207 P C -0.198 177.235 177.300 0.221 0.000 1.240 207 P CA -0.151 63.127 63.100 0.298 0.000 0.791 207 P CB 0.955 32.810 31.700 0.259 0.000 0.978 208 D N -0.044 120.457 120.400 0.169 0.000 2.311 208 D HA -0.126 4.573 4.640 0.098 0.000 0.212 208 D C 1.809 178.042 176.300 -0.112 0.000 0.972 208 D CA 1.470 55.474 54.000 0.008 0.000 0.887 208 D CB -0.510 40.242 40.800 -0.080 0.000 0.915 208 D HN 0.427 nan 8.370 nan 0.000 0.497 209 S N -0.452 115.147 115.700 -0.168 0.000 2.515 209 S HA -0.100 4.429 4.470 0.098 0.000 0.231 209 S C 1.772 176.344 174.600 -0.047 0.000 0.987 209 S CA 1.224 59.349 58.200 -0.124 0.000 0.936 209 S CB -0.496 62.631 63.200 -0.120 0.000 0.766 209 S HN 0.310 nan 8.310 nan 0.000 0.528 210 T N -1.839 112.714 114.554 -0.002 0.000 3.086 210 T HA 0.310 4.719 4.350 0.098 0.000 0.250 210 T C 0.481 175.196 174.700 0.026 0.000 1.074 210 T CA -0.171 61.939 62.100 0.017 0.000 0.988 210 T CB 0.035 68.928 68.868 0.041 0.000 0.988 210 T HN 0.215 nan 8.240 nan 0.000 0.530 211 S N 3.279 118.990 115.700 0.019 0.000 2.489 211 S HA 0.579 5.108 4.470 0.098 0.000 0.291 211 S C -2.432 172.109 174.600 -0.098 0.000 1.151 211 S CA -1.673 56.541 58.200 0.022 0.000 1.082 211 S CB 0.976 64.216 63.200 0.067 0.000 1.019 211 S HN 0.246 nan 8.310 nan 0.000 0.492 212 P HA 0.290 nan 4.420 nan 0.000 0.275 212 P C -1.192 175.812 177.300 -0.494 0.000 1.266 212 P CA -0.521 62.358 63.100 -0.368 0.000 0.793 212 P CB 0.528 31.905 31.700 -0.539 0.000 1.074 213 K N 0.363 120.507 120.400 -0.427 0.000 2.185 213 K HA 0.436 4.815 4.320 0.098 0.000 0.269 213 K C -0.875 175.478 176.600 -0.410 0.000 0.987 213 K CA -0.335 55.766 56.287 -0.310 0.000 0.865 213 K CB 0.694 33.142 32.500 -0.087 0.000 1.090 213 K HN 0.371 nan 8.250 nan 0.000 0.450 214 Y N 1.647 121.866 120.300 -0.134 0.000 2.376 214 Y HA 0.176 4.789 4.550 0.105 0.000 0.340 214 Y C -0.398 175.441 175.900 -0.102 0.000 0.965 214 Y CA -1.313 56.630 58.100 -0.261 0.000 1.078 214 Y CB 0.860 38.966 38.460 -0.591 0.000 1.193 214 Y HN 0.524 nan 8.280 nan 0.000 0.452 215 Y N 0.292 120.692 120.300 0.166 0.000 4.177 215 Y HA -0.212 4.397 4.550 0.098 0.000 0.227 215 Y C 1.508 177.475 175.900 0.113 0.000 1.154 215 Y CA 0.774 58.885 58.100 0.018 0.000 1.887 215 Y CB -1.908 36.352 38.460 -0.332 0.000 1.594 215 Y HN 0.985 nan 8.280 nan 0.000 0.668 216 G N -1.020 107.921 108.800 0.235 0.000 2.162 216 G HA2 -0.320 3.699 3.960 0.098 0.000 0.260 216 G HA3 -0.320 3.699 3.960 0.098 0.000 0.260 216 G C 0.257 175.285 174.900 0.214 0.000 0.976 216 G CA 0.249 45.459 45.100 0.183 0.000 0.655 216 G HN 0.404 nan 8.290 nan 0.000 0.533 217 R N -0.041 120.646 120.500 0.312 0.000 2.637 217 R HA 0.455 4.854 4.340 0.098 0.000 0.291 217 R C 0.205 176.704 176.300 0.332 0.000 0.963 217 R CA -1.021 55.315 56.100 0.393 0.000 0.901 217 R CB 1.453 32.150 30.300 0.661 0.000 1.160 217 R HN 0.259 nan 8.270 nan 0.000 0.457 218 K N 1.769 122.298 120.400 0.215 0.000 2.484 218 K HA -0.102 4.277 4.320 0.098 0.000 0.280 218 K C -0.534 176.087 176.600 0.035 0.000 1.013 218 K CA 0.243 56.569 56.287 0.065 0.000 1.029 218 K CB 0.212 32.729 32.500 0.028 0.000 0.902 218 K HN 0.402 nan 8.250 nan 0.000 0.481 219 Y N 4.616 124.649 120.300 -0.446 0.000 2.530 219 Y HA 0.087 4.696 4.550 0.100 0.000 0.340 219 Y C -0.425 175.104 175.900 -0.617 0.000 1.247 219 Y CA -0.371 57.240 58.100 -0.815 0.000 1.727 219 Y CB -0.138 37.745 38.460 -0.963 0.000 1.613 219 Y HN 0.533 nan 8.280 nan 0.000 0.464 220 Q N 3.806 123.329 119.800 -0.462 0.000 2.323 220 Q HA 0.107 4.506 4.340 0.098 0.000 0.257 220 Q C 0.059 175.667 176.000 -0.653 0.000 1.022 220 Q CA 0.371 55.948 55.803 -0.377 0.000 0.919 220 Q CB 0.190 28.873 28.738 -0.090 0.000 1.220 220 Q HN 0.650 nan 8.270 nan 0.000 0.427 221 H N 2.940 121.603 119.070 -0.678 0.000 2.553 221 H HA 0.124 4.736 4.556 0.094 0.000 0.265 221 H C -0.302 174.528 175.328 -0.829 0.000 0.964 221 H CA 0.325 55.764 56.048 -1.014 0.000 1.156 221 H CB 0.450 29.193 29.762 -1.698 0.000 1.411 221 H HN 0.635 nan 8.280 nan 0.000 0.558 222 H N -0.624 118.350 119.070 -0.159 0.000 2.621 222 H HA 0.180 4.785 4.556 0.081 0.000 0.360 222 H C 0.174 175.480 175.328 -0.037 0.000 1.163 222 H CA -0.685 55.341 56.048 -0.037 0.000 1.194 222 H CB 2.182 31.953 29.762 0.014 0.000 1.649 222 H HN 0.040 nan 8.280 nan 0.000 0.532 223 D N 0.562 121.072 120.400 0.184 0.000 3.318 223 D HA 0.261 4.960 4.640 0.098 0.000 0.210 223 D C 0.805 177.239 176.300 0.222 0.000 1.157 223 D CA -0.049 54.017 54.000 0.110 0.000 1.234 223 D CB 0.063 40.886 40.800 0.039 0.000 1.003 223 D HN 0.610 nan 8.370 nan 0.000 0.316 224 G N -1.002 107.887 108.800 0.150 0.000 2.535 224 G HA2 0.371 4.390 3.960 0.098 0.000 0.303 224 G HA3 0.371 4.390 3.960 0.098 0.000 0.303 224 G C 0.262 175.148 174.900 -0.023 0.000 1.237 224 G CA -0.009 45.157 45.100 0.109 0.000 0.986 224 G HN 0.417 nan 8.290 nan 0.000 0.494 225 Q N -1.401 118.281 119.800 -0.198 0.000 2.389 225 Q HA 0.118 4.517 4.340 0.098 0.000 0.198 225 Q C 0.567 176.336 176.000 -0.386 0.000 0.967 225 Q CA 0.979 56.571 55.803 -0.351 0.000 0.863 225 Q CB 0.431 28.926 28.738 -0.406 0.000 0.987 225 Q HN 0.601 nan 8.270 nan 0.000 0.557 226 T N 0.376 114.754 114.554 -0.293 0.000 2.991 226 T HA 0.373 4.782 4.350 0.098 0.000 0.347 226 T C -0.940 173.795 174.700 0.058 0.000 1.122 226 T CA -0.839 61.151 62.100 -0.182 0.000 1.062 226 T CB 0.908 69.662 68.868 -0.189 0.000 1.043 226 T HN -0.086 nan 8.240 nan 0.000 0.491 227 D N 2.189 122.624 120.400 0.059 0.000 2.294 227 D HA 0.626 5.325 4.640 0.098 0.000 0.250 227 D C -0.419 175.979 176.300 0.163 0.000 1.058 227 D CA -0.503 53.582 54.000 0.142 0.000 0.950 227 D CB 2.039 42.880 40.800 0.068 0.000 1.158 227 D HN 0.781 nan 8.370 nan 0.000 0.453 228 A N 0.729 123.683 122.820 0.222 0.000 2.408 228 A HA 0.545 4.924 4.320 0.098 0.000 0.295 228 A C -0.741 176.877 177.584 0.056 0.000 1.040 228 A CA -0.533 51.540 52.037 0.060 0.000 0.707 228 A CB 1.892 20.798 19.000 -0.156 0.000 1.235 228 A HN 0.342 nan 8.150 nan 0.000 0.418 229 S N 1.361 117.061 115.700 0.000 0.000 2.651 229 S HA 0.630 5.159 4.470 0.098 0.000 0.279 229 S C -0.612 173.962 174.600 -0.044 0.000 1.148 229 S CA -0.425 57.772 58.200 -0.005 0.000 0.837 229 S CB 0.833 64.037 63.200 0.008 0.000 1.138 229 S HN 1.033 nan 8.310 nan 0.000 0.478 230 N N 1.095 119.764 118.700 -0.052 0.000 2.714 230 N HA -0.167 4.632 4.740 0.098 0.000 0.253 230 N C 0.579 176.028 175.510 -0.101 0.000 1.024 230 N CA 1.555 54.562 53.050 -0.071 0.000 0.726 230 N CB -1.668 36.790 38.487 -0.049 0.000 0.908 230 N HN 1.538 nan 8.380 nan 0.000 0.542 231 G N -2.108 106.609 108.800 -0.138 0.000 2.148 231 G HA2 -0.150 3.869 3.960 0.098 0.000 0.254 231 G HA3 -0.150 3.869 3.960 0.098 0.000 0.254 231 G C 0.388 175.164 174.900 -0.207 0.000 0.981 231 G CA 0.796 45.787 45.100 -0.182 0.000 0.670 231 G HN 1.329 nan 8.290 nan 0.000 0.528 232 A N -0.433 122.278 122.820 -0.181 0.000 2.565 232 A HA 0.491 4.870 4.320 0.098 0.000 0.237 232 A C 0.495 177.882 177.584 -0.328 0.000 1.053 232 A CA 1.308 53.223 52.037 -0.203 0.000 0.755 232 A CB 0.230 19.132 19.000 -0.164 0.000 0.980 232 A HN 0.998 nan 8.150 nan 0.000 0.506 233 N N -0.178 118.292 118.700 -0.383 0.000 2.504 233 N HA 0.444 5.243 4.740 0.098 0.000 0.268 233 N C -1.806 173.357 175.510 -0.578 0.000 1.184 233 N CA -0.321 52.321 53.050 -0.680 0.000 0.875 233 N CB 0.624 38.532 38.487 -0.966 0.000 1.630 233 N HN 0.591 nan 8.380 nan 0.000 0.486 234 Y N -0.101 120.005 120.300 -0.325 0.000 2.984 234 Y HA -0.147 4.462 4.550 0.099 0.000 0.132 234 Y C -0.750 175.143 175.900 -0.013 0.000 1.924 234 Y CA 0.132 58.140 58.100 -0.154 0.000 0.976 234 Y CB -1.915 36.346 38.460 -0.332 0.000 1.560 234 Y HN 0.387 nan 8.280 nan 0.000 0.353 235 I N 0.793 121.469 120.570 0.176 0.000 2.582 235 I HA 0.543 4.772 4.170 0.098 0.000 0.292 235 I C -0.035 176.241 176.117 0.266 0.000 1.066 235 I CA -0.694 60.704 61.300 0.163 0.000 1.053 235 I CB 2.455 40.449 38.000 -0.011 0.000 1.241 235 I HN 0.198 nan 8.210 nan 0.000 0.421 236 T N 6.886 121.631 114.554 0.318 0.000 2.809 236 T HA 0.574 4.984 4.350 0.098 0.000 0.284 236 T C -0.386 174.569 174.700 0.426 0.000 0.992 236 T CA -0.534 61.788 62.100 0.371 0.000 0.957 236 T CB 1.038 70.101 68.868 0.325 0.000 0.942 236 T HN 0.361 nan 8.240 nan 0.000 0.439 237 M N 3.637 123.423 119.600 0.310 0.000 2.078 237 M HA 0.458 4.997 4.480 0.098 0.000 0.320 237 M C -0.233 176.137 176.300 0.117 0.000 0.969 237 M CA -0.707 54.746 55.300 0.256 0.000 0.929 237 M CB 1.397 34.154 32.600 0.263 0.000 1.504 237 M HN 0.657 nan 8.290 nan 0.000 0.419 238 S N 1.188 116.935 115.700 0.080 0.000 2.548 238 S HA 0.641 5.170 4.470 0.098 0.000 0.286 238 S C -0.343 174.207 174.600 -0.084 0.000 1.098 238 S CA -0.670 57.411 58.200 -0.197 0.000 0.930 238 S CB 1.093 64.157 63.200 -0.226 0.000 1.070 238 S HN 0.807 nan 8.310 nan 0.000 0.480 239 Y N -0.340 119.819 120.300 -0.234 0.000 3.721 239 Y HA -0.224 4.385 4.550 0.099 0.000 0.218 239 Y C 0.132 175.838 175.900 -0.322 0.000 1.188 239 Y CA 0.559 58.438 58.100 -0.369 0.000 1.607 239 Y CB -2.186 35.719 38.460 -0.924 0.000 1.496 239 Y HN 0.718 nan 8.280 nan 0.000 0.626 240 N N 0.082 118.732 118.700 -0.083 0.000 2.492 240 N HA 0.270 5.069 4.740 0.098 0.000 0.289 240 N C -0.916 174.559 175.510 -0.058 0.000 1.133 240 N CA -0.535 52.463 53.050 -0.086 0.000 0.961 240 N CB 1.108 39.528 38.487 -0.112 0.000 1.186 240 N HN 0.118 nan 8.380 nan 0.000 0.493 241 Y N 2.312 122.483 120.300 -0.215 0.000 2.464 241 Y HA 0.325 4.936 4.550 0.101 0.000 0.326 241 Y C -1.392 174.450 175.900 -0.096 0.000 0.969 241 Y CA -1.464 56.576 58.100 -0.100 0.000 1.270 241 Y CB -0.328 38.133 38.460 0.003 0.000 1.103 241 Y HN 0.366 nan 8.280 nan 0.000 0.491 242 Y N 6.009 126.368 120.300 0.098 0.000 2.341 242 Y HA 0.454 5.061 4.550 0.096 0.000 0.340 242 Y C -0.035 175.856 175.900 -0.014 0.000 0.997 242 Y CA -0.236 57.843 58.100 -0.036 0.000 1.149 242 Y CB 0.640 39.033 38.460 -0.111 0.000 1.171 242 Y HN 0.676 nan 8.280 nan 0.000 0.494 243 H N -0.576 118.423 119.070 -0.118 0.000 3.012 243 H HA 0.441 5.055 4.556 0.098 0.000 0.367 243 H C -1.313 173.893 175.328 -0.203 0.000 1.211 243 H CA -1.562 54.392 56.048 -0.157 0.000 1.139 243 H CB 1.486 31.046 29.762 -0.336 0.000 1.838 243 H HN 0.534 nan 8.280 nan 0.000 0.550 244 D N 1.258 121.563 120.400 -0.158 0.000 2.927 244 D HA -0.241 4.458 4.640 0.098 0.000 0.236 244 D C -0.888 174.710 176.300 -1.169 0.000 1.163 244 D CA 1.800 55.462 54.000 -0.564 0.000 0.801 244 D CB -1.238 39.542 40.800 -0.034 0.000 0.975 244 D HN 0.916 nan 8.370 nan 0.000 0.413 245 H N -1.185 116.986 119.070 -1.497 0.000 3.060 245 H HA 0.166 4.827 4.556 0.174 0.000 0.330 245 H C -0.012 175.088 175.328 -0.381 0.000 1.305 245 H CA -0.570 54.991 56.048 -0.810 0.000 1.209 245 H CB 1.642 31.177 29.762 -0.378 0.000 1.913 245 H HN -0.127 nan 8.280 nan 0.000 0.534 246 D N 1.815 121.952 120.400 -0.439 0.000 2.191 246 D HA 0.010 4.709 4.640 0.098 0.000 0.221 246 D C -0.389 175.872 176.300 -0.064 0.000 1.006 246 D CA 0.827 54.758 54.000 -0.116 0.000 0.910 246 D CB 0.385 41.140 40.800 -0.074 0.000 1.031 246 D HN 0.515 nan 8.370 nan 0.000 0.447 247 K N 0.728 121.098 120.400 -0.049 0.000 2.268 247 K HA 0.206 4.585 4.320 0.098 0.000 0.276 247 K C 0.507 177.211 176.600 0.172 0.000 1.080 247 K CA -0.236 56.072 56.287 0.036 0.000 0.910 247 K CB 1.961 34.466 32.500 0.008 0.000 1.163 247 K HN -0.060 nan 8.250 nan 0.000 0.465 248 S N 2.071 117.782 115.700 0.018 0.000 2.327 248 S HA 0.027 4.556 4.470 0.098 0.000 0.213 248 S C 0.313 174.801 174.600 -0.187 0.000 1.032 248 S CA 0.592 58.737 58.200 -0.092 0.000 0.960 248 S CB 0.289 63.389 63.200 -0.167 0.000 0.900 248 S HN 0.483 nan 8.310 nan 0.000 0.469 249 S N 0.779 116.320 115.700 -0.265 0.000 2.775 249 S HA 0.528 5.057 4.470 0.098 0.000 0.277 249 S C -1.054 173.250 174.600 -0.493 0.000 1.156 249 S CA -0.504 57.477 58.200 -0.365 0.000 1.081 249 S CB 1.194 64.090 63.200 -0.506 0.000 1.054 249 S HN 0.414 nan 8.310 nan 0.000 0.482 250 I N 3.959 124.375 120.570 -0.256 0.000 2.330 250 I HA 0.405 4.634 4.170 0.098 0.000 0.289 250 I C -1.218 174.936 176.117 0.062 0.000 1.001 250 I CA -0.493 60.704 61.300 -0.172 0.000 1.193 250 I CB 0.721 38.675 38.000 -0.077 0.000 1.345 250 I HN 0.422 nan 8.210 nan 0.000 0.461 251 F N 4.354 124.295 119.950 -0.015 0.000 2.361 251 F HA 0.622 5.216 4.527 0.111 0.000 0.364 251 F C 0.808 176.606 175.800 -0.004 0.000 1.117 251 F CA -1.702 56.291 58.000 -0.012 0.000 1.071 251 F CB 0.964 39.963 39.000 -0.001 0.000 1.188 251 F HN 0.616 nan 8.300 nan 0.000 0.464 252 G N 1.739 110.648 108.800 0.182 0.000 3.436 252 G HA2 -0.048 3.971 3.960 0.098 0.000 0.685 252 G HA3 -0.048 3.971 3.960 0.098 0.000 0.685 252 G C 0.406 175.355 174.900 0.083 0.000 1.039 252 G CA -0.199 44.983 45.100 0.136 0.000 0.879 252 G HN 0.953 nan 8.290 nan 0.000 0.478 253 S N -0.233 115.501 115.700 0.057 0.000 2.548 253 S HA 0.628 5.157 4.470 0.098 0.000 0.215 253 S C 0.925 175.528 174.600 0.006 0.000 0.976 253 S CA 0.981 59.191 58.200 0.016 0.000 0.908 253 S CB 0.707 63.912 63.200 0.007 0.000 0.781 253 S HN 2.045 nan 8.310 nan 0.000 0.519 254 S N -0.215 115.514 115.700 0.049 0.000 2.543 254 S HA 0.360 4.889 4.470 0.098 0.000 0.273 254 S C -0.757 173.927 174.600 0.141 0.000 1.152 254 S CA -0.557 57.672 58.200 0.048 0.000 0.910 254 S CB 1.255 64.471 63.200 0.027 0.000 1.105 254 S HN 0.043 nan 8.310 nan 0.000 0.465 255 D N 2.245 122.692 120.400 0.078 0.000 2.218 255 D HA -0.024 4.675 4.640 0.098 0.000 0.204 255 D C 1.586 178.015 176.300 0.215 0.000 0.976 255 D CA 1.267 55.334 54.000 0.111 0.000 0.853 255 D CB 0.049 40.852 40.800 0.005 0.000 0.939 255 D HN 0.425 nan 8.370 nan 0.000 0.481 256 S N -0.097 115.675 115.700 0.120 0.000 2.461 256 S HA 0.002 4.531 4.470 0.098 0.000 0.228 256 S C 0.972 175.592 174.600 0.034 0.000 1.005 256 S CA 0.316 58.558 58.200 0.071 0.000 0.942 256 S CB 0.160 63.375 63.200 0.024 0.000 0.776 256 S HN 0.213 nan 8.310 nan 0.000 0.514 257 K N 2.867 123.288 120.400 0.035 0.000 2.480 257 K HA 0.080 4.459 4.320 0.098 0.000 0.241 257 K C 1.039 177.408 176.600 -0.386 0.000 1.261 257 K CA 0.029 56.254 56.287 -0.103 0.000 1.193 257 K CB -0.156 32.304 32.500 -0.067 0.000 1.598 257 K HN 0.369 nan 8.250 nan 0.000 0.278 258 T N -3.081 111.260 114.554 -0.354 0.000 3.007 258 T HA -0.160 4.249 4.350 0.098 0.000 0.270 258 T C 1.924 176.280 174.700 -0.574 0.000 1.107 258 T CA 1.286 63.037 62.100 -0.581 0.000 1.118 258 T CB -0.134 68.616 68.868 -0.197 0.000 0.889 258 T HN 0.324 nan 8.240 nan 0.000 0.506 259 S N 1.510 116.978 115.700 -0.388 0.000 2.507 259 S HA -0.105 4.424 4.470 0.098 0.000 0.235 259 S C 1.385 175.767 174.600 -0.363 0.000 0.988 259 S CA 0.726 58.744 58.200 -0.303 0.000 0.944 259 S CB -0.434 62.646 63.200 -0.200 0.000 0.762 259 S HN 0.373 nan 8.310 nan 0.000 0.526 260 D N 1.822 121.911 120.400 -0.518 0.000 2.269 260 D HA 0.053 4.752 4.640 0.098 0.000 0.208 260 D C 0.276 176.314 176.300 -0.437 0.000 0.963 260 D CA 0.616 54.347 54.000 -0.449 0.000 0.864 260 D CB -0.599 39.983 40.800 -0.363 0.000 0.936 260 D HN 0.468 nan 8.370 nan 0.000 0.505 261 D N -0.800 119.244 120.400 -0.593 0.000 2.493 261 D HA 0.224 4.923 4.640 0.098 0.000 0.240 261 D C 1.476 177.644 176.300 -0.221 0.000 1.142 261 D CA 1.260 55.094 54.000 -0.277 0.000 0.872 261 D CB 0.454 41.131 40.800 -0.205 0.000 1.173 261 D HN 0.222 nan 8.370 nan 0.000 0.467 262 G N 2.893 111.575 108.800 -0.196 0.000 2.179 262 G HA2 -0.287 3.732 3.960 0.098 0.000 0.260 262 G HA3 -0.287 3.732 3.960 0.098 0.000 0.260 262 G C 0.565 175.245 174.900 -0.367 0.000 0.977 262 G CA 0.818 45.767 45.100 -0.252 0.000 0.641 262 G HN 0.602 nan 8.290 nan 0.000 0.533 263 K N -1.167 119.012 120.400 -0.368 0.000 2.209 263 K HA 0.811 5.190 4.320 0.098 0.000 0.252 263 K C 0.970 177.294 176.600 -0.461 0.000 1.062 263 K CA -0.741 55.265 56.287 -0.469 0.000 1.003 263 K CB 0.584 32.852 32.500 -0.387 0.000 1.495 263 K HN 0.398 nan 8.250 nan 0.000 0.641 264 L N 0.519 121.475 121.223 -0.445 0.000 3.678 264 L HA -0.265 4.134 4.340 0.098 0.000 0.425 264 L C -0.859 175.718 176.870 -0.489 0.000 1.240 264 L CA 0.469 55.081 54.840 -0.380 0.000 0.876 264 L CB -1.660 40.291 42.059 -0.180 0.000 1.766 264 L HN 0.448 nan 8.230 nan 0.000 0.917 265 K N 1.274 121.211 120.400 -0.771 0.000 2.262 265 K HA 0.584 4.963 4.320 0.098 0.000 0.288 265 K C -0.070 176.151 176.600 -0.631 0.000 1.090 265 K CA 0.032 55.620 56.287 -1.164 0.000 0.918 265 K CB 0.693 31.918 32.500 -2.124 0.000 1.139 265 K HN 0.218 nan 8.250 nan 0.000 0.462 266 I N 1.588 122.065 120.570 -0.155 0.000 2.582 266 I HA 0.203 4.432 4.170 0.098 0.000 0.292 266 I C -0.344 176.064 176.117 0.485 0.000 1.066 266 I CA -0.737 60.625 61.300 0.104 0.000 1.053 266 I CB 2.550 40.394 38.000 -0.260 0.000 1.241 266 I HN 0.338 nan 8.210 nan 0.000 0.421 267 T N 6.628 121.475 114.554 0.488 0.000 2.770 267 T HA 0.589 4.998 4.350 0.098 0.000 0.283 267 T C -0.399 174.515 174.700 0.355 0.000 0.988 267 T CA -0.455 61.943 62.100 0.497 0.000 0.957 267 T CB 0.780 69.962 68.868 0.523 0.000 0.930 267 T HN 0.253 nan 8.240 nan 0.000 0.443 268 L N 5.431 126.833 121.223 0.298 0.000 2.298 268 L HA 0.622 5.021 4.340 0.098 0.000 0.284 268 L C -0.154 176.727 176.870 0.018 0.000 1.013 268 L CA -0.930 54.033 54.840 0.205 0.000 0.824 268 L CB 0.605 42.844 42.059 0.299 0.000 1.221 268 L HN 0.839 nan 8.230 nan 0.000 0.418 269 H N -0.698 118.253 119.070 -0.198 0.000 2.930 269 H HA 0.459 5.074 4.556 0.099 0.000 0.371 269 H C -0.308 174.779 175.328 -0.400 0.000 1.169 269 H CA -0.976 54.728 56.048 -0.575 0.000 1.157 269 H CB 0.921 29.875 29.762 -1.348 0.000 1.789 269 H HN 0.606 nan 8.280 nan 0.000 0.547 270 H N -0.755 118.078 119.070 -0.395 0.000 2.861 270 H HA -0.193 4.422 4.556 0.098 0.000 0.289 270 H C -0.569 174.504 175.328 -0.426 0.000 1.176 270 H CA 1.007 56.736 56.048 -0.531 0.000 1.146 270 H CB -1.427 27.594 29.762 -1.235 0.000 1.330 270 H HN 0.722 nan 8.280 nan 0.000 0.379 271 N N 1.027 119.617 118.700 -0.183 0.000 2.524 271 N HA 0.287 5.086 4.740 0.098 0.000 0.283 271 N C 0.356 175.752 175.510 -0.190 0.000 1.142 271 N CA -0.483 52.474 53.050 -0.155 0.000 0.984 271 N CB 1.424 39.854 38.487 -0.095 0.000 1.155 271 N HN 0.325 nan 8.380 nan 0.000 0.467 272 R N 1.582 121.963 120.500 -0.198 0.000 2.445 272 R HA 0.305 4.704 4.340 0.098 0.000 0.308 272 R C -1.398 174.818 176.300 -0.140 0.000 0.961 272 R CA -0.497 55.553 56.100 -0.084 0.000 0.862 272 R CB 0.556 30.818 30.300 -0.065 0.000 1.144 272 R HN 0.508 nan 8.270 nan 0.000 0.447 273 Y N 3.428 123.755 120.300 0.045 0.000 2.447 273 Y HA 0.308 4.911 4.550 0.089 0.000 0.325 273 Y C -0.209 175.770 175.900 0.132 0.000 0.976 273 Y CA -0.697 57.471 58.100 0.113 0.000 1.280 273 Y CB 1.460 39.910 38.460 -0.017 0.000 1.104 273 Y HN 0.346 nan 8.280 nan 0.000 0.486 274 K N 3.255 123.867 120.400 0.353 0.000 2.323 274 K HA 0.347 4.726 4.320 0.098 0.000 0.259 274 K C -0.333 176.406 176.600 0.232 0.000 0.947 274 K CA -0.486 55.970 56.287 0.282 0.000 0.819 274 K CB 0.563 33.278 32.500 0.358 0.000 1.109 274 K HN 0.694 nan 8.250 nan 0.000 0.429 275 N N 2.993 121.812 118.700 0.198 0.000 2.725 275 N HA -0.185 4.614 4.740 0.098 0.000 0.251 275 N C -1.006 174.564 175.510 0.100 0.000 1.031 275 N CA 0.861 54.021 53.050 0.184 0.000 0.720 275 N CB -0.814 37.791 38.487 0.197 0.000 0.930 275 N HN 0.483 nan 8.380 nan 0.000 0.543 276 I N 0.294 120.951 120.570 0.145 0.000 2.377 276 I HA 0.178 4.407 4.170 0.098 0.000 0.293 276 I C 1.904 178.033 176.117 0.021 0.000 0.987 276 I CA -0.558 60.785 61.300 0.072 0.000 1.185 276 I CB 1.655 39.740 38.000 0.143 0.000 1.341 276 I HN -0.206 nan 8.210 nan 0.000 0.455 277 V N 5.437 125.329 119.914 -0.036 0.000 2.283 277 V HA -0.121 4.058 4.120 0.098 0.000 0.243 277 V C 0.814 176.652 176.094 -0.427 0.000 1.039 277 V CA 1.479 63.700 62.300 -0.130 0.000 1.016 277 V CB -0.422 31.379 31.823 -0.036 0.000 0.650 277 V HN 0.940 nan 8.190 nan 0.000 0.449 278 Q N -2.001 117.529 119.800 -0.450 0.000 2.685 278 Q HA 0.604 5.003 4.340 0.098 0.000 0.301 278 Q C -0.499 175.118 176.000 -0.639 0.000 0.924 278 Q CA -0.517 54.771 55.803 -0.858 0.000 0.755 278 Q CB 1.874 30.177 28.738 -0.725 0.000 1.470 278 Q HN 0.800 nan 8.270 nan 0.000 0.434 279 A N -0.695 121.642 122.820 -0.805 0.000 2.429 279 A HA 0.132 4.511 4.320 0.098 0.000 0.290 279 A C 0.095 177.501 177.584 -0.297 0.000 1.439 279 A CA 0.753 52.629 52.037 -0.269 0.000 0.731 279 A CB -1.944 16.963 19.000 -0.155 0.000 1.138 279 A HN 1.684 nan 8.150 nan 0.000 0.384 280 A N 1.569 124.227 122.820 -0.269 0.000 3.253 280 A HA 0.694 5.073 4.320 0.098 0.000 0.290 280 A C -2.123 175.378 177.584 -0.139 0.000 0.950 280 A CA -0.431 51.378 52.037 -0.380 0.000 0.986 280 A CB 0.872 19.525 19.000 -0.578 0.000 1.104 280 A HN 0.615 nan 8.150 nan 0.000 0.481 281 P HA 0.413 nan 4.420 nan 0.000 0.285 281 P C -0.826 176.410 177.300 -0.107 0.000 1.280 281 P CA -0.762 62.138 63.100 -0.333 0.000 0.862 281 P CB 1.315 32.607 31.700 -0.679 0.000 1.153 282 R N 0.998 121.396 120.500 -0.169 0.000 2.265 282 R HA 0.502 4.901 4.340 0.098 0.000 0.319 282 R C -1.272 174.977 176.300 -0.085 0.000 1.006 282 R CA -0.547 55.550 56.100 -0.007 0.000 0.880 282 R CB 0.475 30.772 30.300 -0.006 0.000 1.077 282 R HN 0.281 nan 8.270 nan 0.000 0.454 283 V N 5.509 125.430 119.914 0.011 0.000 2.540 283 V HA 0.501 4.680 4.120 0.098 0.000 0.302 283 V C -0.203 175.894 176.094 0.004 0.000 1.035 283 V CA -0.869 61.466 62.300 0.059 0.000 0.873 283 V CB 1.941 33.840 31.823 0.127 0.000 0.992 283 V HN 0.776 nan 8.190 nan 0.000 0.428 284 R N 2.996 123.498 120.500 0.003 0.000 2.514 284 R HA 0.650 5.049 4.340 0.098 0.000 0.301 284 R C -0.118 176.184 176.300 0.004 0.000 0.962 284 R CA -0.588 55.426 56.100 -0.145 0.000 0.882 284 R CB 1.195 31.414 30.300 -0.136 0.000 1.143 284 R HN 0.638 nan 8.270 nan 0.000 0.452 285 F N -0.705 119.238 119.950 -0.013 0.000 2.574 285 F HA -0.279 4.307 4.527 0.099 0.000 0.630 285 F C 1.217 176.964 175.800 -0.089 0.000 0.496 285 F CA 1.733 59.702 58.000 -0.051 0.000 0.836 285 F CB -1.562 37.392 39.000 -0.077 0.000 1.679 285 F HN 0.740 nan 8.300 nan 0.000 0.260 286 G N 0.740 109.591 108.800 0.086 0.000 2.467 286 G HA2 0.432 4.451 3.960 0.098 0.000 0.257 286 G HA3 0.432 4.451 3.960 0.098 0.000 0.257 286 G C -0.263 174.570 174.900 -0.112 0.000 1.227 286 G CA -0.409 44.651 45.100 -0.066 0.000 0.835 286 G HN 0.324 nan 8.290 nan 0.000 0.556 287 Q N 0.442 120.015 119.800 -0.378 0.000 2.452 287 Q HA 0.266 4.665 4.340 0.098 0.000 0.230 287 Q C -0.510 175.390 176.000 -0.165 0.000 1.180 287 Q CA -0.150 55.262 55.803 -0.652 0.000 0.914 287 Q CB 1.068 28.833 28.738 -1.621 0.000 1.408 287 Q HN 0.216 nan 8.270 nan 0.000 0.520 288 V N 2.853 122.983 119.914 0.360 0.000 2.357 288 V HA 0.139 4.318 4.120 0.098 0.000 0.284 288 V C -0.255 176.309 176.094 0.784 0.000 1.018 288 V CA -0.703 61.901 62.300 0.508 0.000 0.841 288 V CB 1.132 33.184 31.823 0.381 0.000 0.991 288 V HN 0.701 nan 8.190 nan 0.000 0.437 289 H N 4.318 123.826 119.070 0.730 0.000 2.723 289 H HA 0.547 5.162 4.556 0.099 0.000 0.294 289 H C -1.142 174.443 175.328 0.429 0.000 1.079 289 H CA -0.576 55.815 56.048 0.571 0.000 1.411 289 H CB 1.345 31.418 29.762 0.518 0.000 1.439 289 H HN 0.470 nan 8.280 nan 0.000 0.474 290 V N 8.042 128.172 119.914 0.360 0.000 2.326 290 V HA 0.161 4.340 4.120 0.098 0.000 0.281 290 V C -1.070 175.120 176.094 0.159 0.000 1.015 290 V CA -0.626 61.762 62.300 0.147 0.000 0.823 290 V CB 0.190 31.959 31.823 -0.089 0.000 1.009 290 V HN 0.661 nan 8.190 nan 0.000 0.436 291 Y N 1.638 121.908 120.300 -0.051 0.000 2.524 291 Y HA 0.552 5.162 4.550 0.100 0.000 0.347 291 Y C 0.144 176.011 175.900 -0.055 0.000 1.005 291 Y CA -1.439 56.626 58.100 -0.060 0.000 1.025 291 Y CB 1.244 39.573 38.460 -0.218 0.000 1.275 291 Y HN 0.604 nan 8.280 nan 0.000 0.460 292 N N 1.697 120.432 118.700 0.059 0.000 2.735 292 N HA -0.264 4.535 4.740 0.098 0.000 0.248 292 N C -1.239 174.135 175.510 -0.227 0.000 1.083 292 N CA 0.634 53.579 53.050 -0.175 0.000 0.703 292 N CB -0.682 37.446 38.487 -0.597 0.000 1.005 292 N HN 0.694 nan 8.380 nan 0.000 0.550 293 N N 0.383 119.105 118.700 0.036 0.000 2.492 293 N HA 0.264 5.064 4.740 0.098 0.000 0.289 293 N C -0.948 174.649 175.510 0.145 0.000 1.133 293 N CA -0.057 53.025 53.050 0.054 0.000 0.961 293 N CB 1.066 39.636 38.487 0.138 0.000 1.186 293 N HN 0.145 nan 8.380 nan 0.000 0.493 294 Y N 1.540 121.764 120.300 -0.126 0.000 2.341 294 Y HA 0.377 4.991 4.550 0.107 0.000 0.338 294 Y C -1.494 174.338 175.900 -0.113 0.000 0.965 294 Y CA -0.912 57.171 58.100 -0.029 0.000 1.108 294 Y CB 0.521 38.976 38.460 -0.008 0.000 1.180 294 Y HN 0.375 nan 8.280 nan 0.000 0.458 295 Y N 4.124 124.165 120.300 -0.432 0.000 2.341 295 Y HA 0.467 5.070 4.550 0.088 0.000 0.338 295 Y C -0.646 174.855 175.900 -0.665 0.000 0.965 295 Y CA -1.061 56.839 58.100 -0.333 0.000 1.108 295 Y CB 1.612 39.971 38.460 -0.167 0.000 1.180 295 Y HN 0.569 nan 8.280 nan 0.000 0.458 296 E N 1.560 121.582 120.200 -0.297 0.000 2.290 296 E HA 0.869 5.278 4.350 0.098 0.000 0.274 296 E C -0.654 175.925 176.600 -0.035 0.000 0.889 296 E CA -1.176 55.078 56.400 -0.245 0.000 0.760 296 E CB 2.565 32.144 29.700 -0.203 0.000 1.206 296 E HN 0.773 nan 8.360 nan 0.000 0.419 297 G N 0.630 109.391 108.800 -0.065 0.000 2.427 297 G HA2 0.479 4.498 3.960 0.098 0.000 0.306 297 G HA3 0.479 4.498 3.960 0.098 0.000 0.306 297 G C -1.539 173.357 174.900 -0.008 0.000 1.280 297 G CA -0.318 44.803 45.100 0.035 0.000 0.837 297 G HN 0.567 nan 8.290 nan 0.000 0.482 298 S N -1.502 114.242 115.700 0.075 0.000 2.548 298 S HA 0.545 5.074 4.470 0.098 0.000 0.276 298 S C 1.200 175.872 174.600 0.120 0.000 1.129 298 S CA 0.719 58.953 58.200 0.057 0.000 0.931 298 S CB 1.452 64.686 63.200 0.056 0.000 1.068 298 S HN 1.572 nan 8.310 nan 0.000 0.480 299 T N 0.711 115.326 114.554 0.102 0.000 3.035 299 T HA -0.025 4.384 4.350 0.098 0.000 0.268 299 T C 1.389 176.141 174.700 0.087 0.000 1.109 299 T CA 1.246 63.425 62.100 0.132 0.000 1.119 299 T CB -0.398 68.539 68.868 0.114 0.000 0.900 299 T HN 0.712 nan 8.240 nan 0.000 0.503 300 S N 0.171 115.910 115.700 0.065 0.000 2.557 300 S HA 0.326 4.855 4.470 0.098 0.000 0.223 300 S C 0.755 175.384 174.600 0.048 0.000 0.969 300 S CA -0.474 57.755 58.200 0.048 0.000 0.927 300 S CB -0.134 63.087 63.200 0.035 0.000 0.806 300 S HN 0.395 nan 8.310 nan 0.000 0.489 301 S N 2.188 117.928 115.700 0.066 0.000 2.560 301 S HA 0.183 4.712 4.470 0.098 0.000 0.284 301 S C 1.367 175.991 174.600 0.042 0.000 1.327 301 S CA 0.190 58.430 58.200 0.067 0.000 1.055 301 S CB 0.590 63.854 63.200 0.106 0.000 0.868 301 S HN 0.629 nan 8.310 nan 0.000 0.506 302 S N 2.890 118.604 115.700 0.022 0.000 2.478 302 S HA -0.019 4.510 4.470 0.098 0.000 0.222 302 S C 1.734 176.300 174.600 -0.058 0.000 1.008 302 S CA 0.626 58.821 58.200 -0.009 0.000 0.928 302 S CB -0.317 62.879 63.200 -0.007 0.000 0.781 302 S HN 0.804 nan 8.310 nan 0.000 0.518 303 S N -0.044 115.615 115.700 -0.068 0.000 2.398 303 S HA 0.258 4.787 4.470 0.098 0.000 0.220 303 S C -0.005 174.322 174.600 -0.456 0.000 1.046 303 S CA -0.142 57.911 58.200 -0.245 0.000 0.953 303 S CB -0.516 62.596 63.200 -0.147 0.000 0.856 303 S HN 0.490 nan 8.310 nan 0.000 0.506 304 Y N 2.967 123.294 120.300 0.045 0.000 2.513 304 Y HA 0.490 4.984 4.550 -0.093 0.000 0.341 304 Y C -2.932 173.003 175.900 0.058 0.000 1.075 304 Y CA -2.777 55.348 58.100 0.041 0.000 1.190 304 Y CB 1.154 39.647 38.460 0.055 0.000 1.111 304 Y HN 0.219 nan 8.280 nan 0.000 0.644 305 P HA 0.019 nan 4.420 nan 0.000 0.276 305 P C -0.083 177.305 177.300 0.146 0.000 1.235 305 P CA -0.064 63.121 63.100 0.141 0.000 0.772 305 P CB 0.851 32.604 31.700 0.088 0.000 0.871 306 F N 3.279 123.248 119.950 0.031 0.000 2.602 306 F HA 0.013 4.613 4.527 0.123 0.000 0.385 306 F C 1.505 177.294 175.800 -0.017 0.000 1.063 306 F CA 0.965 58.959 58.000 -0.010 0.000 1.233 306 F CB 0.686 39.671 39.000 -0.025 0.000 1.067 306 F HN 0.319 nan 8.300 nan 0.000 0.564 307 S N 5.002 120.297 115.700 -0.676 0.000 2.655 307 S HA 0.226 4.755 4.470 0.098 0.000 0.231 307 S C -0.746 173.481 174.600 -0.621 0.000 1.044 307 S CA 0.535 58.480 58.200 -0.424 0.000 0.910 307 S CB -0.098 62.967 63.200 -0.224 0.000 0.833 307 S HN 0.743 nan 8.310 nan 0.000 0.581 308 Y N -2.149 117.491 120.300 -1.101 0.000 2.656 308 Y HA 0.813 5.441 4.550 0.131 0.000 0.334 308 Y C 0.286 175.729 175.900 -0.762 0.000 1.179 308 Y CA -0.741 56.865 58.100 -0.823 0.000 1.050 308 Y CB 0.743 38.995 38.460 -0.346 0.000 1.308 308 Y HN 0.009 nan 8.280 nan 0.000 0.456 309 A N 0.551 123.220 122.820 -0.252 0.000 1.896 309 A HA 0.268 4.647 4.320 0.098 0.000 0.213 309 A C -0.307 177.237 177.584 -0.066 0.000 1.306 309 A CA 0.382 52.179 52.037 -0.400 0.000 0.626 309 A CB -0.161 18.251 19.000 -0.979 0.000 0.994 309 A HN 0.628 nan 8.150 nan 0.000 0.475 310 W N 0.367 121.700 121.300 0.055 0.000 2.391 310 W HA 0.605 5.323 4.660 0.097 0.000 0.311 310 W C 0.178 176.786 176.519 0.148 0.000 1.087 310 W CA -1.375 56.014 57.345 0.074 0.000 1.209 310 W CB 0.291 29.742 29.460 -0.016 0.000 1.273 310 W HN 0.362 nan 8.180 nan 0.000 0.482 311 G N 4.508 113.568 108.800 0.434 0.000 2.404 311 G HA2 0.425 4.444 3.960 0.098 0.000 0.316 311 G HA3 0.425 4.444 3.960 0.098 0.000 0.316 311 G C -0.430 174.604 174.900 0.225 0.000 1.074 311 G CA -0.584 44.684 45.100 0.279 0.000 0.989 311 G HN 0.296 nan 8.290 nan 0.000 0.430 312 I N 3.838 124.490 120.570 0.137 0.000 2.243 312 I HA 0.197 4.426 4.170 0.098 0.000 0.297 312 I C 1.236 177.455 176.117 0.169 0.000 1.161 312 I CA -0.652 60.712 61.300 0.106 0.000 1.298 312 I CB -0.199 37.819 38.000 0.030 0.000 1.475 312 I HN 0.358 nan 8.210 nan 0.000 0.561 313 G N 4.582 113.466 108.800 0.140 0.000 2.543 313 G HA2 0.201 4.220 3.960 0.098 0.000 0.290 313 G HA3 0.201 4.220 3.960 0.098 0.000 0.290 313 G C -0.028 174.816 174.900 -0.094 0.000 1.310 313 G CA -0.752 44.379 45.100 0.051 0.000 1.025 313 G HN 0.560 nan 8.290 nan 0.000 0.502 314 K N -0.258 120.015 120.400 -0.213 0.000 2.437 314 K HA 0.073 4.452 4.320 0.098 0.000 0.277 314 K C 0.855 177.135 176.600 -0.532 0.000 1.073 314 K CA 1.152 57.234 56.287 -0.341 0.000 1.105 314 K CB -0.139 32.114 32.500 -0.411 0.000 0.881 314 K HN 0.643 nan 8.250 nan 0.000 0.475 315 S N 2.103 117.627 115.700 -0.293 0.000 3.476 315 S HA -0.184 4.345 4.470 0.098 0.000 0.309 315 S C -0.096 174.431 174.600 -0.121 0.000 1.222 315 S CA 0.828 58.912 58.200 -0.194 0.000 0.922 315 S CB -1.533 61.557 63.200 -0.183 0.000 1.023 315 S HN 0.922 nan 8.310 nan 0.000 0.591 316 S N 0.752 116.391 115.700 -0.102 0.000 2.572 316 S HA 0.497 5.026 4.470 0.098 0.000 0.279 316 S C 0.088 174.737 174.600 0.082 0.000 1.341 316 S CA -0.376 57.823 58.200 -0.002 0.000 1.043 316 S CB 0.954 64.166 63.200 0.022 0.000 0.887 316 S HN 0.339 nan 8.310 nan 0.000 0.516 317 K N 1.953 122.439 120.400 0.144 0.000 3.271 317 K HA 0.362 4.741 4.320 0.098 0.000 0.192 317 K C -0.621 176.266 176.600 0.478 0.000 1.108 317 K CA -0.162 56.297 56.287 0.286 0.000 0.902 317 K CB 0.121 32.755 32.500 0.222 0.000 0.889 317 K HN 0.670 nan 8.250 nan 0.000 0.520 318 I N 1.330 122.090 120.570 0.316 0.000 2.618 318 I HA -0.039 4.190 4.170 0.098 0.000 0.284 318 I C -0.082 176.232 176.117 0.328 0.000 1.146 318 I CA -0.134 61.342 61.300 0.293 0.000 1.425 318 I CB 0.110 38.142 38.000 0.053 0.000 1.383 318 I HN 0.190 nan 8.210 nan 0.000 0.562 319 Y N 6.751 127.203 120.300 0.253 0.000 2.388 319 Y HA 0.636 5.245 4.550 0.098 0.000 0.328 319 Y C -0.162 175.823 175.900 0.142 0.000 0.963 319 Y CA -0.744 57.403 58.100 0.079 0.000 1.240 319 Y CB 1.069 39.265 38.460 -0.441 0.000 1.118 319 Y HN 0.597 nan 8.280 nan 0.000 0.484 320 A N 5.788 128.601 122.820 -0.011 0.000 2.318 320 A HA 0.740 5.119 4.320 0.098 0.000 0.324 320 A C -1.107 176.511 177.584 0.057 0.000 1.170 320 A CA -0.663 51.329 52.037 -0.075 0.000 0.810 320 A CB 1.006 19.646 19.000 -0.600 0.000 1.198 320 A HN 0.787 nan 8.150 nan 0.000 0.484 321 Q N 1.505 121.426 119.800 0.201 0.000 2.285 321 Q HA 0.350 4.749 4.340 0.098 0.000 0.269 321 Q C -1.032 175.095 176.000 0.212 0.000 1.030 321 Q CA -1.000 54.922 55.803 0.198 0.000 0.788 321 Q CB 1.671 30.549 28.738 0.232 0.000 1.266 321 Q HN 0.778 nan 8.270 nan 0.000 0.438 322 N N 1.858 120.660 118.700 0.169 0.000 2.705 322 N HA -0.178 4.621 4.740 0.098 0.000 0.255 322 N C -1.336 174.302 175.510 0.213 0.000 1.008 322 N CA 0.806 53.956 53.050 0.167 0.000 0.742 322 N CB -1.019 37.552 38.487 0.140 0.000 0.906 322 N HN 0.576 nan 8.380 nan 0.000 0.541 323 N N -0.369 118.503 118.700 0.287 0.000 2.466 323 N HA 0.531 5.330 4.740 0.098 0.000 0.294 323 N C -0.298 175.400 175.510 0.313 0.000 1.129 323 N CA -0.356 52.926 53.050 0.387 0.000 0.931 323 N CB 1.939 40.827 38.487 0.668 0.000 1.193 323 N HN -0.099 nan 8.380 nan 0.000 0.500 324 V N 2.643 122.776 119.914 0.365 0.000 2.487 324 V HA 0.496 4.675 4.120 0.098 0.000 0.298 324 V C -0.137 176.129 176.094 0.286 0.000 1.028 324 V CA -0.620 61.866 62.300 0.311 0.000 0.860 324 V CB 1.474 33.519 31.823 0.370 0.000 0.991 324 V HN 0.492 nan 8.190 nan 0.000 0.427 325 I N 3.835 124.453 120.570 0.080 0.000 2.418 325 I HA 0.488 4.717 4.170 0.098 0.000 0.287 325 I C -1.007 175.036 176.117 -0.123 0.000 1.008 325 I CA -0.350 60.891 61.300 -0.098 0.000 1.104 325 I CB 2.031 39.855 38.000 -0.293 0.000 1.264 325 I HN 0.460 nan 8.210 nan 0.000 0.438 326 D N 6.503 126.790 120.400 -0.189 0.000 2.438 326 D HA 0.398 5.097 4.640 0.098 0.000 0.257 326 D C -0.914 175.252 176.300 -0.223 0.000 1.148 326 D CA 0.046 53.973 54.000 -0.123 0.000 0.902 326 D CB 1.961 42.780 40.800 0.033 0.000 1.062 326 D HN 0.049 nan 8.370 nan 0.000 0.518 327 V N 3.814 123.560 119.914 -0.279 0.000 2.445 327 V HA 0.281 4.460 4.120 0.098 0.000 0.283 327 V C -2.335 173.637 176.094 -0.202 0.000 1.014 327 V CA -1.750 60.349 62.300 -0.335 0.000 0.852 327 V CB 2.021 33.410 31.823 -0.724 0.000 1.021 327 V HN 0.206 nan 8.190 nan 0.000 0.435 328 P HA 0.194 nan 4.420 nan 0.000 0.262 328 P C 1.158 178.420 177.300 -0.063 0.000 1.182 328 P CA 1.673 64.732 63.100 -0.069 0.000 0.761 328 P CB 0.662 32.340 31.700 -0.036 0.000 0.795 329 G N 1.686 110.454 108.800 -0.052 0.000 2.234 329 G HA2 -0.289 3.730 3.960 0.098 0.000 0.260 329 G HA3 -0.289 3.730 3.960 0.098 0.000 0.260 329 G C -0.004 174.869 174.900 -0.045 0.000 0.987 329 G CA -0.089 44.988 45.100 -0.038 0.000 0.625 329 G HN 0.583 nan 8.290 nan 0.000 0.532 330 L N 2.714 123.892 121.223 -0.076 0.000 2.453 330 L HA 0.596 4.995 4.340 0.098 0.000 0.272 330 L C 1.212 178.041 176.870 -0.069 0.000 1.182 330 L CA 0.527 55.321 54.840 -0.076 0.000 0.858 330 L CB 0.909 42.873 42.059 -0.159 0.000 1.120 330 L HN 0.640 nan 8.230 nan 0.000 0.474 331 S N 3.634 119.306 115.700 -0.047 0.000 2.617 331 S HA 0.510 5.039 4.470 0.098 0.000 0.269 331 S C 1.260 175.821 174.600 -0.066 0.000 1.292 331 S CA -0.252 57.919 58.200 -0.050 0.000 1.010 331 S CB 1.251 64.428 63.200 -0.037 0.000 0.944 331 S HN 0.895 nan 8.310 nan 0.000 0.536 332 A N 2.071 124.850 122.820 -0.067 0.000 1.917 332 A HA 0.050 4.429 4.320 0.098 0.000 0.219 332 A C 2.411 179.947 177.584 -0.080 0.000 1.182 332 A CA 2.057 54.047 52.037 -0.079 0.000 0.633 332 A CB -1.739 17.222 19.000 -0.064 0.000 0.819 332 A HN 1.418 nan 8.150 nan 0.000 0.448 333 A N -0.817 121.965 122.820 -0.064 0.000 1.933 333 A HA -0.122 4.257 4.320 0.098 0.000 0.218 333 A C 1.890 179.431 177.584 -0.072 0.000 1.175 333 A CA 1.718 53.715 52.037 -0.066 0.000 0.628 333 A CB -0.264 18.701 19.000 -0.058 0.000 0.814 333 A HN 0.302 nan 8.150 nan 0.000 0.444 334 K N 0.366 120.735 120.400 -0.052 0.000 2.487 334 K HA -0.008 4.371 4.320 0.098 0.000 0.192 334 K C 1.770 178.386 176.600 0.027 0.000 1.027 334 K CA 1.142 57.418 56.287 -0.019 0.000 1.054 334 K CB -0.700 31.810 32.500 0.015 0.000 0.824 334 K HN 0.763 nan 8.250 nan 0.000 0.510 335 T N -0.904 113.617 114.554 -0.055 0.000 2.915 335 T HA -0.034 4.375 4.350 0.098 0.000 0.269 335 T C 1.340 175.946 174.700 -0.156 0.000 1.071 335 T CA 0.431 62.456 62.100 -0.124 0.000 1.132 335 T CB -0.459 68.205 68.868 -0.340 0.000 0.878 335 T HN 0.314 nan 8.240 nan 0.000 0.479 336 I N -2.193 118.306 120.570 -0.118 0.000 2.957 336 I HA 0.791 5.020 4.170 0.098 0.000 0.310 336 I C -0.942 175.028 176.117 -0.245 0.000 1.063 336 I CA -1.383 59.857 61.300 -0.100 0.000 1.033 336 I CB 2.495 40.488 38.000 -0.012 0.000 1.230 336 I HN -0.060 nan 8.210 nan 0.000 0.447 337 S N 2.795 118.176 115.700 -0.532 0.000 2.561 337 S HA 0.642 5.171 4.470 0.098 0.000 0.303 337 S C -0.907 173.166 174.600 -0.878 0.000 1.110 337 S CA -0.484 57.199 58.200 -0.862 0.000 1.034 337 S CB 1.398 63.722 63.200 -1.460 0.000 1.010 337 S HN 0.493 nan 8.310 nan 0.000 0.482 338 V N 6.249 125.732 119.914 -0.718 0.000 2.370 338 V HA 0.552 4.731 4.120 0.098 0.000 0.279 338 V C -0.699 175.012 176.094 -0.637 0.000 1.029 338 V CA -0.417 61.587 62.300 -0.493 0.000 0.870 338 V CB 0.387 32.057 31.823 -0.255 0.000 0.984 338 V HN 0.789 nan 8.190 nan 0.000 0.451 339 F N 1.624 121.486 119.950 -0.146 0.000 2.497 339 F HA 0.508 5.086 4.527 0.086 0.000 0.331 339 F C 0.998 176.736 175.800 -0.103 0.000 1.060 339 F CA -0.773 57.151 58.000 -0.127 0.000 0.989 339 F CB 1.435 40.355 39.000 -0.133 0.000 1.245 339 F HN 0.526 nan 8.300 nan 0.000 0.486 340 S N 0.504 116.267 115.700 0.105 0.000 2.563 340 S HA 0.353 4.882 4.470 0.098 0.000 0.294 340 S C 0.974 175.574 174.600 0.000 0.000 1.279 340 S CA 0.141 58.357 58.200 0.026 0.000 1.069 340 S CB 0.111 63.322 63.200 0.018 0.000 0.828 340 S HN 1.601 nan 8.310 nan 0.000 0.497 341 G N 2.595 111.382 108.800 -0.022 0.000 2.217 341 G HA2 -0.118 3.901 3.960 0.098 0.000 0.246 341 G HA3 -0.118 3.901 3.960 0.098 0.000 0.246 341 G C 0.440 175.307 174.900 -0.055 0.000 0.990 341 G CA -0.098 44.973 45.100 -0.049 0.000 0.627 341 G HN 1.605 nan 8.290 nan 0.000 0.522 342 G N 0.153 108.935 108.800 -0.030 0.000 2.333 342 G HA2 0.598 4.617 3.960 0.098 0.000 0.290 342 G HA3 0.598 4.617 3.960 0.098 0.000 0.290 342 G C 0.808 175.697 174.900 -0.018 0.000 1.150 342 G CA 1.054 46.141 45.100 -0.021 0.000 0.895 342 G HN 1.242 nan 8.290 nan 0.000 0.444 343 T N -1.428 113.123 114.554 -0.005 0.000 3.009 343 T HA 0.586 4.995 4.350 0.098 0.000 0.267 343 T C 0.604 175.315 174.700 0.019 0.000 0.942 343 T CA 0.644 62.745 62.100 0.001 0.000 0.883 343 T CB 0.544 69.415 68.868 0.005 0.000 1.192 343 T HN 1.100 nan 8.240 nan 0.000 0.524 344 A N 1.096 123.937 122.820 0.036 0.000 2.449 344 A HA 0.872 5.251 4.320 0.098 0.000 0.302 344 A C -1.801 175.829 177.584 0.077 0.000 1.048 344 A CA -0.849 51.225 52.037 0.062 0.000 0.708 344 A CB 1.937 20.990 19.000 0.088 0.000 1.274 344 A HN 0.642 nan 8.150 nan 0.000 0.410 345 L N 1.330 122.598 121.223 0.075 0.000 2.588 345 L HA 0.566 4.965 4.340 0.098 0.000 0.263 345 L C -1.971 174.928 176.870 0.048 0.000 0.935 345 L CA -0.253 54.630 54.840 0.072 0.000 0.891 345 L CB 1.643 43.739 42.059 0.060 0.000 1.318 345 L HN 0.752 nan 8.230 nan 0.000 0.409 346 Y N 5.187 125.423 120.300 -0.106 0.000 2.335 346 Y HA 0.659 5.268 4.550 0.098 0.000 0.339 346 Y C -0.891 174.829 175.900 -0.299 0.000 0.987 346 Y CA -0.256 57.687 58.100 -0.261 0.000 1.140 346 Y CB 0.871 39.020 38.460 -0.518 0.000 1.173 346 Y HN 0.722 nan 8.280 nan 0.000 0.486 347 D N 4.021 123.964 120.400 -0.762 0.000 2.896 347 D HA 0.376 5.075 4.640 0.098 0.000 0.241 347 D C -1.602 174.308 176.300 -0.649 0.000 1.188 347 D CA -0.568 53.119 54.000 -0.522 0.000 0.879 347 D CB 1.845 42.622 40.800 -0.039 0.000 1.553 347 D HN 0.514 nan 8.370 nan 0.000 0.515 348 S N 0.100 115.534 115.700 -0.444 0.000 2.548 348 S HA 0.654 5.183 4.470 0.098 0.000 0.286 348 S C 0.907 175.482 174.600 -0.042 0.000 1.098 348 S CA -0.068 57.984 58.200 -0.246 0.000 0.930 348 S CB 1.552 64.649 63.200 -0.170 0.000 1.070 348 S HN 1.331 nan 8.310 nan 0.000 0.480 349 G N 1.467 110.259 108.800 -0.013 0.000 2.166 349 G HA2 -0.245 3.774 3.960 0.098 0.000 0.260 349 G HA3 -0.245 3.774 3.960 0.098 0.000 0.260 349 G C 0.158 175.099 174.900 0.068 0.000 0.986 349 G CA 0.302 45.425 45.100 0.038 0.000 0.683 349 G HN 1.172 nan 8.290 nan 0.000 0.527 350 T N 0.950 115.544 114.554 0.066 0.000 2.817 350 T HA 0.433 4.842 4.350 0.098 0.000 0.295 350 T C 0.564 175.288 174.700 0.040 0.000 0.958 350 T CA 0.264 62.418 62.100 0.091 0.000 1.157 350 T CB 1.160 70.081 68.868 0.088 0.000 0.898 350 T HN 0.302 nan 8.240 nan 0.000 0.536 351 L N 4.424 125.679 121.223 0.053 0.000 2.298 351 L HA 0.499 4.898 4.340 0.098 0.000 0.284 351 L C -0.613 176.258 176.870 0.002 0.000 1.013 351 L CA -0.981 53.880 54.840 0.034 0.000 0.824 351 L CB 1.386 43.485 42.059 0.067 0.000 1.221 351 L HN 0.432 nan 8.230 nan 0.000 0.418 352 L N 5.496 126.699 121.223 -0.032 0.000 2.298 352 L HA 0.472 4.871 4.340 0.098 0.000 0.284 352 L C 0.102 176.943 176.870 -0.047 0.000 1.013 352 L CA 0.050 54.847 54.840 -0.071 0.000 0.824 352 L CB 0.755 42.749 42.059 -0.108 0.000 1.221 352 L HN 0.560 nan 8.230 nan 0.000 0.418 353 N N 4.307 122.983 118.700 -0.040 0.000 2.727 353 N HA -0.219 4.580 4.740 0.098 0.000 0.249 353 N C 0.972 176.481 175.510 -0.001 0.000 1.048 353 N CA 1.315 54.352 53.050 -0.021 0.000 0.714 353 N CB -1.382 37.079 38.487 -0.043 0.000 0.959 353 N HN 1.241 nan 8.380 nan 0.000 0.544 354 G N -2.763 106.046 108.800 0.016 0.000 2.179 354 G HA2 -0.309 3.710 3.960 0.098 0.000 0.260 354 G HA3 -0.309 3.710 3.960 0.098 0.000 0.260 354 G C 0.129 175.035 174.900 0.010 0.000 0.977 354 G CA 0.726 45.838 45.100 0.019 0.000 0.641 354 G HN 0.563 nan 8.290 nan 0.000 0.533 355 T N 1.244 115.798 114.554 -0.000 0.000 2.823 355 T HA 0.555 4.964 4.350 0.098 0.000 0.279 355 T C 0.104 174.799 174.700 -0.007 0.000 0.998 355 T CA -0.460 61.636 62.100 -0.006 0.000 0.994 355 T CB 1.687 70.546 68.868 -0.015 0.000 0.960 355 T HN 0.356 nan 8.240 nan 0.000 0.448 356 Q N 2.572 122.370 119.800 -0.004 0.000 2.297 356 Q HA 0.462 4.861 4.340 0.098 0.000 0.267 356 Q C 0.081 176.070 176.000 -0.018 0.000 1.006 356 Q CA -0.045 55.755 55.803 -0.005 0.000 0.896 356 Q CB 0.347 29.084 28.738 -0.000 0.000 1.186 356 Q HN 0.650 nan 8.270 nan 0.000 0.392 357 I N -1.035 119.520 120.570 -0.024 0.000 3.108 357 I HA 0.583 4.812 4.170 0.098 0.000 0.312 357 I C -0.784 175.309 176.117 -0.040 0.000 1.095 357 I CA -1.212 60.066 61.300 -0.037 0.000 1.000 357 I CB 2.215 40.184 38.000 -0.053 0.000 1.229 357 I HN 0.299 nan 8.210 nan 0.000 0.454 358 N N 2.320 120.992 118.700 -0.047 0.000 2.696 358 N HA 0.468 5.267 4.740 0.098 0.000 0.246 358 N C 0.341 175.824 175.510 -0.046 0.000 1.057 358 N CA -0.063 52.953 53.050 -0.057 0.000 0.867 358 N CB 1.696 40.145 38.487 -0.064 0.000 1.141 358 N HN 0.881 nan 8.380 nan 0.000 0.517 359 A N 2.281 125.086 122.820 -0.024 0.000 1.902 359 A HA -0.124 4.255 4.320 0.098 0.000 0.217 359 A C 2.162 179.744 177.584 -0.003 0.000 1.181 359 A CA 1.829 53.859 52.037 -0.012 0.000 0.623 359 A CB -0.543 18.482 19.000 0.041 0.000 0.818 359 A HN 0.606 nan 8.150 nan 0.000 0.443 360 S N -0.384 115.314 115.700 -0.004 0.000 2.348 360 S HA -0.080 4.449 4.470 0.098 0.000 0.221 360 S C 2.219 176.802 174.600 -0.028 0.000 1.033 360 S CA 1.747 59.938 58.200 -0.015 0.000 1.010 360 S CB -0.514 62.659 63.200 -0.045 0.000 0.891 360 S HN 0.840 nan 8.310 nan 0.000 0.442 361 A N 1.228 124.024 122.820 -0.040 0.000 1.933 361 A HA 0.221 4.600 4.320 0.098 0.000 0.218 361 A C 2.411 179.975 177.584 -0.034 0.000 1.175 361 A CA 1.781 53.797 52.037 -0.035 0.000 0.628 361 A CB -1.282 17.695 19.000 -0.039 0.000 0.814 361 A HN 0.774 nan 8.150 nan 0.000 0.444 362 A N -0.228 122.570 122.820 -0.038 0.000 2.024 362 A HA -0.148 4.231 4.320 0.098 0.000 0.220 362 A C 1.688 179.246 177.584 -0.043 0.000 1.164 362 A CA 1.520 53.533 52.037 -0.040 0.000 0.643 362 A CB -0.415 18.557 19.000 -0.046 0.000 0.806 362 A HN 0.580 nan 8.150 nan 0.000 0.451 363 N N -1.233 117.441 118.700 -0.043 0.000 2.203 363 N HA 0.168 4.967 4.740 0.098 0.000 0.207 363 N C 0.939 176.423 175.510 -0.043 0.000 1.130 363 N CA 0.746 53.766 53.050 -0.050 0.000 0.861 363 N CB 0.615 39.067 38.487 -0.058 0.000 1.005 363 N HN 0.555 nan 8.380 nan 0.000 0.507 364 G N 1.467 110.247 108.800 -0.033 0.000 2.179 364 G HA2 -0.276 3.743 3.960 0.098 0.000 0.257 364 G HA3 -0.276 3.743 3.960 0.098 0.000 0.257 364 G C 0.056 174.944 174.900 -0.020 0.000 1.010 364 G CA 0.215 45.299 45.100 -0.026 0.000 0.736 364 G HN 0.248 nan 8.290 nan 0.000 0.513 365 L N 0.502 121.714 121.223 -0.018 0.000 2.399 365 L HA 0.562 4.961 4.340 0.098 0.000 0.266 365 L C 1.319 178.191 176.870 0.004 0.000 1.114 365 L CA -0.333 54.503 54.840 -0.006 0.000 0.804 365 L CB 1.429 43.487 42.059 -0.001 0.000 1.146 365 L HN 0.217 nan 8.230 nan 0.000 0.451 366 S N 0.090 115.800 115.700 0.017 0.000 2.572 366 S HA 0.045 4.574 4.470 0.098 0.000 0.279 366 S C 1.067 175.694 174.600 0.045 0.000 1.341 366 S CA -0.280 57.938 58.200 0.030 0.000 1.043 366 S CB 0.851 64.074 63.200 0.039 0.000 0.887 366 S HN 0.714 nan 8.310 nan 0.000 0.516 367 S N 2.499 118.231 115.700 0.053 0.000 2.593 367 S HA 0.126 4.655 4.470 0.098 0.000 0.217 367 S C 0.264 174.953 174.600 0.148 0.000 0.966 367 S CA -0.434 57.820 58.200 0.090 0.000 0.914 367 S CB -0.097 63.147 63.200 0.073 0.000 0.776 367 S HN 0.523 nan 8.310 nan 0.000 0.523 368 S N 2.575 118.341 115.700 0.110 0.000 2.411 368 S HA 0.326 4.855 4.470 0.098 0.000 0.304 368 S C 0.909 175.594 174.600 0.141 0.000 1.098 368 S CA -0.465 57.802 58.200 0.112 0.000 1.068 368 S CB 1.061 64.311 63.200 0.084 0.000 1.032 368 S HN 0.498 nan 8.310 nan 0.000 0.511 369 V N 0.186 120.213 119.914 0.189 0.000 3.621 369 V HA 0.501 4.680 4.120 0.098 0.000 0.285 369 V C 1.329 177.648 176.094 0.376 0.000 1.346 369 V CA 0.247 62.721 62.300 0.291 0.000 1.104 369 V CB -0.963 31.102 31.823 0.403 0.000 0.913 369 V HN 0.999 nan 8.190 nan 0.000 0.432 370 G N -0.346 108.610 108.800 0.260 0.000 2.148 370 G HA2 -0.245 3.774 3.960 0.098 0.000 0.254 370 G HA3 -0.245 3.774 3.960 0.098 0.000 0.254 370 G C -0.207 174.894 174.900 0.334 0.000 0.981 370 G CA 0.487 45.728 45.100 0.236 0.000 0.670 370 G HN 1.506 nan 8.290 nan 0.000 0.528 371 W N -0.716 120.605 121.300 0.035 0.000 3.066 371 W HA 0.729 5.447 4.660 0.096 0.000 0.330 371 W C -0.545 175.887 176.519 -0.145 0.000 1.253 371 W CA -0.599 56.735 57.345 -0.018 0.000 1.187 371 W CB 0.633 30.113 29.460 0.033 0.000 1.434 371 W HN 0.892 nan 8.180 nan 0.000 0.572 372 T N -0.011 114.282 114.554 -0.436 0.000 2.916 372 T HA 0.594 5.003 4.350 0.098 0.000 0.298 372 T C -2.932 171.260 174.700 -0.847 0.000 1.031 372 T CA -1.782 59.683 62.100 -1.058 0.000 0.993 372 T CB 2.027 70.511 68.868 -0.639 0.000 1.045 372 T HN 0.204 nan 8.240 nan 0.000 0.454 373 P HA 0.241 nan 4.420 nan 0.000 0.271 373 P C 0.707 177.786 177.300 -0.369 0.000 1.226 373 P CA -0.418 62.247 63.100 -0.726 0.000 0.765 373 P CB 1.023 32.026 31.700 -1.163 0.000 0.835 374 S N 2.818 118.361 115.700 -0.261 0.000 2.497 374 S HA 0.116 4.645 4.470 0.098 0.000 0.218 374 S C 0.631 175.087 174.600 -0.240 0.000 1.023 374 S CA -0.047 58.031 58.200 -0.204 0.000 0.913 374 S CB -0.341 62.771 63.200 -0.147 0.000 0.800 374 S HN 0.271 nan 8.310 nan 0.000 0.505 375 L N 3.827 124.907 121.223 -0.238 0.000 2.315 375 L HA 0.534 4.933 4.340 0.098 0.000 0.278 375 L C -0.476 176.377 176.870 -0.027 0.000 1.088 375 L CA -0.550 54.185 54.840 -0.175 0.000 0.899 375 L CB -0.152 41.815 42.059 -0.154 0.000 1.277 375 L HN 0.542 nan 8.230 nan 0.000 0.431 376 H N 0.335 119.365 119.070 -0.068 0.000 3.046 376 H HA 0.723 5.338 4.556 0.099 0.000 0.361 376 H C -0.139 175.159 175.328 -0.050 0.000 1.235 376 H CA -0.703 55.328 56.048 -0.030 0.000 1.146 376 H CB 0.843 30.530 29.762 -0.124 0.000 1.859 376 H HN 0.287 nan 8.280 nan 0.000 0.548 377 G N 0.094 108.964 108.800 0.118 0.000 2.494 377 G HA2 0.307 4.326 3.960 0.098 0.000 0.270 377 G HA3 0.307 4.326 3.960 0.098 0.000 0.270 377 G C -0.361 174.643 174.900 0.174 0.000 1.423 377 G CA -0.605 44.553 45.100 0.097 0.000 1.055 377 G HN 0.653 nan 8.290 nan 0.000 0.536 378 S N -0.892 114.902 115.700 0.157 0.000 2.552 378 S HA 0.111 4.640 4.470 0.098 0.000 0.289 378 S C 0.341 175.069 174.600 0.214 0.000 1.304 378 S CA -0.023 58.275 58.200 0.164 0.000 1.063 378 S CB -0.192 63.095 63.200 0.145 0.000 0.848 378 S HN 0.274 nan 8.310 nan 0.000 0.499 379 I N 4.249 124.898 120.570 0.131 0.000 2.304 379 I HA 0.196 4.425 4.170 0.098 0.000 0.291 379 I C -0.165 176.050 176.117 0.163 0.000 1.018 379 I CA -0.811 60.557 61.300 0.114 0.000 1.260 379 I CB 1.064 39.019 38.000 -0.076 0.000 1.390 379 I HN 0.468 nan 8.210 nan 0.000 0.475 380 D N 5.459 126.000 120.400 0.235 0.000 2.399 380 D HA 0.220 4.919 4.640 0.098 0.000 0.241 380 D C 0.360 176.740 176.300 0.134 0.000 1.133 380 D CA -0.022 54.094 54.000 0.193 0.000 0.890 380 D CB 1.016 41.960 40.800 0.239 0.000 1.201 380 D HN 0.575 nan 8.370 nan 0.000 0.432 381 A N 1.646 124.530 122.820 0.107 0.000 2.498 381 A HA 0.093 4.472 4.320 0.098 0.000 0.239 381 A C 1.503 179.140 177.584 0.088 0.000 1.068 381 A CA -0.119 51.969 52.037 0.085 0.000 0.766 381 A CB 0.176 19.217 19.000 0.068 0.000 1.003 381 A HN 0.494 nan 8.150 nan 0.000 0.497 382 S N 1.986 117.737 115.700 0.084 0.000 2.402 382 S HA -0.221 4.309 4.470 0.098 0.000 0.233 382 S C 2.177 176.820 174.600 0.073 0.000 1.030 382 S CA 1.639 59.893 58.200 0.089 0.000 1.003 382 S CB -0.418 62.835 63.200 0.088 0.000 0.813 382 S HN 1.089 nan 8.310 nan 0.000 0.477 383 A N 1.988 124.843 122.820 0.058 0.000 2.019 383 A HA -0.096 4.283 4.320 0.098 0.000 0.219 383 A C 1.750 179.354 177.584 0.033 0.000 1.164 383 A CA 1.318 53.380 52.037 0.042 0.000 0.644 383 A CB -0.293 18.729 19.000 0.036 0.000 0.805 383 A HN 0.463 nan 8.150 nan 0.000 0.449 384 N N -0.736 117.993 118.700 0.047 0.000 2.236 384 N HA 0.085 4.884 4.740 0.098 0.000 0.196 384 N C 1.337 176.873 175.510 0.043 0.000 1.114 384 N CA 0.525 53.602 53.050 0.044 0.000 0.859 384 N CB 0.459 38.987 38.487 0.068 0.000 0.982 384 N HN 0.238 nan 8.380 nan 0.000 0.493 385 V N 1.578 121.519 119.914 0.045 0.000 2.295 385 V HA -0.225 3.954 4.120 0.098 0.000 0.246 385 V C 2.559 178.618 176.094 -0.059 0.000 1.049 385 V CA 1.608 63.932 62.300 0.041 0.000 1.024 385 V CB -0.339 31.531 31.823 0.078 0.000 0.648 385 V HN 0.297 nan 8.190 nan 0.000 0.447 386 K N -0.054 120.231 120.400 -0.192 0.000 2.009 386 K HA -0.240 4.139 4.320 0.098 0.000 0.210 386 K C 2.518 178.893 176.600 -0.375 0.000 1.049 386 K CA 2.048 57.980 56.287 -0.591 0.000 0.929 386 K CB -0.390 31.721 32.500 -0.647 0.000 0.714 386 K HN 0.403 nan 8.250 nan 0.000 0.440 387 S N 0.647 116.237 115.700 -0.184 0.000 2.348 387 S HA -0.146 4.383 4.470 0.098 0.000 0.221 387 S C 1.714 176.290 174.600 -0.040 0.000 1.033 387 S CA 1.633 59.774 58.200 -0.100 0.000 1.010 387 S CB -0.417 62.756 63.200 -0.046 0.000 0.891 387 S HN 0.395 nan 8.310 nan 0.000 0.442 388 N N 1.028 119.740 118.700 0.021 0.000 2.069 388 N HA -0.072 4.727 4.740 0.098 0.000 0.191 388 N C 1.774 177.364 175.510 0.134 0.000 1.031 388 N CA 1.503 54.621 53.050 0.114 0.000 0.852 388 N CB -0.946 37.669 38.487 0.212 0.000 1.018 388 N HN 0.305 nan 8.380 nan 0.000 0.423 389 V N 1.416 121.377 119.914 0.078 0.000 2.323 389 V HA -0.107 4.072 4.120 0.098 0.000 0.244 389 V C 2.262 178.339 176.094 -0.028 0.000 1.041 389 V CA 1.041 63.376 62.300 0.059 0.000 1.025 389 V CB -0.395 31.453 31.823 0.041 0.000 0.656 389 V HN 0.212 nan 8.190 nan 0.000 0.451 390 I N 0.740 121.246 120.570 -0.107 0.000 2.208 390 I HA -0.264 3.965 4.170 0.098 0.000 0.245 390 I C 2.329 178.387 176.117 -0.099 0.000 1.097 390 I CA 1.566 62.777 61.300 -0.147 0.000 1.363 390 I CB -0.482 37.425 38.000 -0.156 0.000 1.051 390 I HN 0.375 nan 8.210 nan 0.000 0.413 391 N N 0.354 119.031 118.700 -0.039 0.000 2.244 391 N HA -0.156 4.643 4.740 0.098 0.000 0.183 391 N C 1.685 177.215 175.510 0.033 0.000 1.016 391 N CA 1.211 54.258 53.050 -0.005 0.000 0.866 391 N CB -0.088 38.407 38.487 0.012 0.000 0.980 391 N HN 0.529 nan 8.380 nan 0.000 0.430 392 Q N -0.757 119.096 119.800 0.089 0.000 2.353 392 Q HA 0.353 4.752 4.340 0.098 0.000 0.240 392 Q C -0.016 176.120 176.000 0.228 0.000 0.868 392 Q CA -0.207 55.702 55.803 0.175 0.000 0.944 392 Q CB 0.840 29.730 28.738 0.253 0.000 1.104 392 Q HN 0.156 nan 8.270 nan 0.000 0.531 393 A N 1.005 123.905 122.820 0.133 0.000 2.363 393 A HA 0.614 4.993 4.320 0.098 0.000 0.270 393 A C 0.547 178.161 177.584 0.050 0.000 1.121 393 A CA 0.732 52.805 52.037 0.061 0.000 0.800 393 A CB 0.113 19.093 19.000 -0.033 0.000 1.052 393 A HN 0.285 nan 8.150 nan 0.000 0.493 394 G N -0.347 108.504 108.800 0.086 0.000 2.479 394 G HA2 0.499 4.518 3.960 0.098 0.000 0.686 394 G HA3 0.499 4.518 3.960 0.098 0.000 0.686 394 G C -0.068 174.909 174.900 0.129 0.000 1.295 394 G CA -0.241 44.944 45.100 0.143 0.000 0.922 394 G HN 2.179 nan 8.290 nan 0.000 0.582 395 A N -0.712 122.139 122.820 0.050 0.000 2.386 395 A HA 0.783 5.162 4.320 0.098 0.000 0.248 395 A C 1.900 179.496 177.584 0.019 0.000 1.082 395 A CA 1.782 53.821 52.037 0.002 0.000 0.789 395 A CB 0.239 19.186 19.000 -0.089 0.000 1.025 395 A HN 2.966 nan 8.150 nan 0.000 0.490 396 G N 0.466 109.260 108.800 -0.010 0.000 2.143 396 G HA2 -0.207 3.812 3.960 0.098 0.000 0.248 396 G HA3 -0.207 3.812 3.960 0.098 0.000 0.248 396 G C 0.645 175.540 174.900 -0.008 0.000 0.991 396 G CA 0.656 45.748 45.100 -0.014 0.000 0.689 396 G HN 0.665 nan 8.290 nan 0.000 0.522 397 K N -0.895 119.501 120.400 -0.005 0.000 2.367 397 K HA 0.398 4.777 4.320 0.098 0.000 0.195 397 K C 2.092 178.628 176.600 -0.106 0.000 1.060 397 K CA 0.576 56.854 56.287 -0.015 0.000 1.022 397 K CB 0.337 32.886 32.500 0.082 0.000 0.894 397 K HN 0.509 nan 8.250 nan 0.000 0.540 398 L N 0.172 121.296 121.223 -0.165 0.000 3.058 398 L HA 0.187 4.586 4.340 0.098 0.000 0.179 398 L C 0.165 176.974 176.870 -0.103 0.000 1.400 398 L CA -0.107 54.618 54.840 -0.191 0.000 1.241 398 L CB -0.491 41.392 42.059 -0.294 0.000 1.515 398 L HN 0.202 nan 8.230 nan 0.000 0.724 399 N N 0.000 118.649 118.700 -0.086 0.000 1.763 399 N HA 0.000 4.799 4.740 0.098 0.000 0.220 399 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 399 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667