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 2d8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS XTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcXFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQXGKDXI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEXS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 T N 1.194 115.697 114.554 -0.084 0.000 2.771 2 T HA 0.657 5.009 4.350 0.003 0.000 0.281 2 T C -1.156 173.446 174.700 -0.162 0.000 0.982 2 T CA 0.260 62.326 62.100 -0.058 0.000 0.978 2 T CB 0.020 68.834 68.868 -0.089 0.000 0.930 2 T HN 0.351 nan 8.240 nan 0.000 0.447 3 F N 1.841 121.720 119.950 -0.118 0.000 2.482 3 F HA 0.411 4.940 4.527 0.003 0.000 0.331 3 F C 0.589 176.287 175.800 -0.171 0.000 1.115 3 F CA -0.943 56.980 58.000 -0.127 0.000 0.955 3 F CB 1.698 40.571 39.000 -0.212 0.000 1.136 3 F HN 0.452 nan 8.300 nan 0.000 0.452 4 E N 4.642 124.863 120.200 0.035 0.000 2.133 4 E HA 0.467 4.819 4.350 0.003 0.000 0.274 4 E C -1.156 175.433 176.600 -0.018 0.000 0.930 4 E CA -0.467 55.924 56.400 -0.015 0.000 0.770 4 E CB 0.964 30.652 29.700 -0.020 0.000 1.104 4 E HN 0.565 nan 8.360 nan 0.000 0.403 5 I N 5.337 125.891 120.570 -0.026 0.000 2.306 5 I HA 0.223 4.395 4.170 0.003 0.000 0.288 5 I C -0.691 175.411 176.117 -0.024 0.000 1.036 5 I CA -0.798 60.464 61.300 -0.064 0.000 1.221 5 I CB 1.314 39.343 38.000 0.049 0.000 1.385 5 I HN 0.261 nan 8.210 nan 0.000 0.472 6 V N 5.435 125.267 119.914 -0.136 0.000 2.435 6 V HA 0.300 4.422 4.120 0.003 0.000 0.290 6 V C -0.046 176.023 176.094 -0.042 0.000 1.030 6 V CA -0.737 61.530 62.300 -0.055 0.000 0.881 6 V CB 1.879 33.679 31.823 -0.039 0.000 0.983 6 V HN 0.666 nan 8.190 nan 0.000 0.445 7 N N 3.535 122.290 118.700 0.091 0.000 2.485 7 N HA 0.279 5.021 4.740 0.003 0.000 0.243 7 N C 0.458 176.032 175.510 0.106 0.000 0.987 7 N CA -0.337 52.831 53.050 0.197 0.000 0.940 7 N CB 0.856 39.459 38.487 0.194 0.000 1.122 7 N HN 0.603 nan 8.380 nan 0.000 0.509 8 R N 2.451 123.019 120.500 0.112 0.000 2.334 8 R HA 0.285 4.626 4.340 0.003 0.000 0.216 8 R C -0.259 176.089 176.300 0.079 0.000 0.905 8 R CA -0.254 55.892 56.100 0.076 0.000 1.064 8 R CB -0.162 30.178 30.300 0.067 0.000 1.046 8 R HN 0.539 nan 8.270 nan 0.000 0.508 9 c N 1.703 120.363 118.600 0.100 0.000 2.689 9 c HA 0.155 4.727 4.570 0.003 0.000 0.409 9 c C 1.328 175.445 174.090 0.044 0.000 1.293 9 c CA -0.704 55.671 56.329 0.077 0.000 2.136 9 c CB 0.853 43.409 42.510 0.075 0.000 2.719 9 c HN 0.570 nan 8.230 nan 0.000 0.644 13 V N -1.151 118.493 119.914 -0.449 0.000 3.141 13 V HA 0.853 4.974 4.120 0.003 0.000 0.312 13 V C -1.463 174.378 176.094 -0.422 0.000 1.157 13 V CA -1.039 61.123 62.300 -0.230 0.000 1.041 13 V CB 2.561 34.261 31.823 -0.205 0.000 1.071 13 V HN 0.915 nan 8.190 nan 0.000 0.441 14 W N 1.378 122.610 121.300 -0.113 0.000 2.391 14 W HA 0.747 5.406 4.660 -0.002 0.000 0.312 14 W C 0.270 176.679 176.519 -0.183 0.000 1.003 14 W CA -0.331 56.952 57.345 -0.103 0.000 1.375 14 W CB 1.836 31.308 29.460 0.020 0.000 1.253 14 W HN 1.053 nan 8.180 nan 0.000 0.416 15 A N 2.793 125.585 122.820 -0.046 0.000 2.406 15 A HA 0.718 5.040 4.320 0.003 0.000 0.243 15 A C -0.137 177.363 177.584 -0.140 0.000 1.082 15 A CA 0.118 52.163 52.037 0.013 0.000 0.786 15 A CB 0.572 19.764 19.000 0.320 0.000 1.029 15 A HN 0.713 nan 8.150 nan 0.000 0.495 16 A N -0.154 122.469 122.820 -0.327 0.000 2.547 16 A HA 0.776 5.098 4.320 0.003 0.000 0.297 16 A C -0.516 176.749 177.584 -0.533 0.000 1.056 16 A CA 0.158 51.817 52.037 -0.630 0.000 0.688 16 A CB 1.235 19.311 19.000 -1.540 0.000 1.282 16 A HN 2.467 nan 8.150 nan 0.000 0.400 17 A N 0.820 123.521 122.820 -0.198 0.000 2.381 17 A HA 0.921 5.242 4.320 0.003 0.000 0.299 17 A C -0.431 177.222 177.584 0.115 0.000 1.049 17 A CA 0.084 52.114 52.037 -0.011 0.000 0.715 17 A CB 1.369 20.323 19.000 -0.076 0.000 1.222 17 A HN 2.196 nan 8.150 nan 0.000 0.428 18 S N 1.011 116.893 115.700 0.303 0.000 2.565 18 S HA 0.530 5.001 4.470 0.003 0.000 0.269 18 S C -0.332 174.413 174.600 0.241 0.000 1.153 18 S CA -0.071 58.276 58.200 0.245 0.000 0.835 18 S CB 1.241 64.629 63.200 0.313 0.000 1.122 18 S HN 1.001 nan 8.310 nan 0.000 0.462 19 K N 1.513 121.914 120.400 0.001 0.000 2.455 19 K HA 0.563 4.885 4.320 0.003 0.000 0.206 19 K C 1.138 177.555 176.600 -0.305 0.000 1.027 19 K CA 0.223 56.509 56.287 -0.002 0.000 1.113 19 K CB 0.364 32.853 32.500 -0.020 0.000 0.850 19 K HN 1.196 nan 8.250 nan 0.000 0.503 20 G N 2.610 110.753 108.800 -1.094 0.000 2.659 20 G HA2 -0.328 3.634 3.960 0.003 0.000 0.212 20 G HA3 -0.328 3.634 3.960 0.003 0.000 0.212 20 G C 0.494 175.040 174.900 -0.591 0.000 1.226 20 G CA 0.326 44.583 45.100 -1.406 0.000 0.739 20 G HN 0.547 nan 8.290 nan 0.000 0.528 21 D N 1.245 121.455 120.400 -0.316 0.000 2.395 21 D HA 0.681 5.323 4.640 0.003 0.000 0.213 21 D C 0.741 176.964 176.300 -0.129 0.000 1.110 21 D CA 1.201 55.094 54.000 -0.178 0.000 0.835 21 D CB 0.384 41.117 40.800 -0.110 0.000 0.965 21 D HN 1.622 nan 8.370 nan 0.000 0.505 22 A N -0.465 122.269 122.820 -0.143 0.000 2.515 22 A HA 0.711 5.032 4.320 0.003 0.000 0.292 22 A C -1.502 176.049 177.584 -0.055 0.000 1.065 22 A CA -0.544 51.448 52.037 -0.076 0.000 0.641 22 A CB 0.559 19.531 19.000 -0.047 0.000 1.306 22 A HN 0.343 nan 8.150 nan 0.000 0.441 23 A N -0.005 122.807 122.820 -0.014 0.000 2.293 23 A HA 0.715 5.037 4.320 0.003 0.000 0.302 23 A C -0.509 177.089 177.584 0.023 0.000 1.119 23 A CA -0.326 51.722 52.037 0.018 0.000 0.823 23 A CB 0.214 19.232 19.000 0.030 0.000 1.097 23 A HN 0.903 nan 8.150 nan 0.000 0.491 24 L N 2.451 123.695 121.223 0.035 0.000 2.272 24 L HA 0.278 4.620 4.340 0.003 0.000 0.289 24 L C 0.668 177.534 176.870 -0.006 0.000 1.032 24 L CA -0.203 54.647 54.840 0.016 0.000 0.810 24 L CB 0.733 42.801 42.059 0.016 0.000 1.205 24 L HN 1.091 nan 8.230 nan 0.000 0.422 25 D N 2.572 122.969 120.400 -0.006 0.000 3.307 25 D HA -0.322 4.319 4.640 0.003 0.000 0.197 25 D C 1.112 177.453 176.300 0.069 0.000 1.363 25 D CA 1.505 55.502 54.000 -0.004 0.000 1.100 25 D CB 0.045 40.776 40.800 -0.115 0.000 0.616 25 D HN 0.652 nan 8.370 nan 0.000 0.719 26 A N 0.108 123.027 122.820 0.165 0.000 2.070 26 A HA 0.254 4.576 4.320 0.003 0.000 0.220 26 A C 2.050 179.750 177.584 0.195 0.000 1.159 26 A CA 3.091 55.260 52.037 0.221 0.000 0.656 26 A CB -0.728 18.488 19.000 0.360 0.000 0.800 26 A HN 1.740 nan 8.150 nan 0.000 0.453 27 G N -2.696 106.248 108.800 0.241 0.000 2.383 27 G HA2 0.149 4.111 3.960 0.003 0.000 0.229 27 G HA3 0.149 4.111 3.960 0.003 0.000 0.229 27 G C 0.882 175.876 174.900 0.158 0.000 1.089 27 G CA 0.428 45.621 45.100 0.156 0.000 0.640 27 G HN 2.083 nan 8.290 nan 0.000 0.510 28 G N -1.199 107.681 108.800 0.133 0.000 2.632 28 G HA2 0.759 4.721 3.960 0.003 0.000 0.292 28 G HA3 0.759 4.721 3.960 0.003 0.000 0.292 28 G C -1.351 173.248 174.900 -0.502 0.000 1.465 28 G CA 0.377 45.394 45.100 -0.139 0.000 0.824 28 G HN 0.775 nan 8.290 nan 0.000 0.509 29 R N -0.126 119.962 120.500 -0.686 0.000 2.664 29 R HA 0.245 4.586 4.340 0.003 0.000 0.260 29 R C -1.219 174.776 176.300 -0.508 0.000 1.062 29 R CA -0.711 54.930 56.100 -0.765 0.000 0.902 29 R CB 1.765 31.129 30.300 -1.560 0.000 1.258 29 R HN 0.730 nan 8.270 nan 0.000 0.465 30 Q N 2.899 122.474 119.800 -0.375 0.000 2.313 30 Q HA 0.216 4.557 4.340 0.003 0.000 0.266 30 Q C -1.293 174.401 176.000 -0.510 0.000 0.989 30 Q CA 0.021 55.501 55.803 -0.538 0.000 0.890 30 Q CB 0.749 29.280 28.738 -0.345 0.000 1.200 30 Q HN 0.322 nan 8.270 nan 0.000 0.396 31 L N 5.550 126.437 121.223 -0.560 0.000 2.388 31 L HA 0.407 4.749 4.340 0.003 0.000 0.267 31 L C -1.004 175.677 176.870 -0.316 0.000 0.995 31 L CA -0.345 54.303 54.840 -0.319 0.000 0.864 31 L CB 1.322 43.296 42.059 -0.142 0.000 1.216 31 L HN 0.691 nan 8.230 nan 0.000 0.430 32 N N 1.173 119.726 118.700 -0.245 0.000 2.424 32 N HA 0.096 4.838 4.740 0.003 0.000 0.257 32 N C 0.020 175.467 175.510 -0.106 0.000 1.250 32 N CA -0.233 52.701 53.050 -0.193 0.000 0.946 32 N CB 0.954 39.356 38.487 -0.142 0.000 1.175 32 N HN 0.499 nan 8.380 nan 0.000 0.477 33 S N -0.356 115.298 115.700 -0.077 0.000 2.629 33 S HA 0.214 4.686 4.470 0.003 0.000 0.302 33 S C 1.283 175.873 174.600 -0.015 0.000 1.244 33 S CA 0.868 59.050 58.200 -0.029 0.000 1.098 33 S CB -0.939 62.250 63.200 -0.018 0.000 0.858 33 S HN 0.758 nan 8.310 nan 0.000 0.502 34 G N 3.742 112.545 108.800 0.004 0.000 2.217 34 G HA2 -0.199 3.763 3.960 0.003 0.000 0.246 34 G HA3 -0.199 3.763 3.960 0.003 0.000 0.246 34 G C -0.095 174.810 174.900 0.007 0.000 0.990 34 G CA 0.231 45.336 45.100 0.008 0.000 0.627 34 G HN 0.698 nan 8.290 nan 0.000 0.522 35 E N 0.610 120.809 120.200 -0.002 0.000 2.374 35 E HA 0.550 4.902 4.350 0.003 0.000 0.260 35 E C -0.251 176.371 176.600 0.037 0.000 1.101 35 E CA 0.278 56.680 56.400 0.004 0.000 0.907 35 E CB 0.967 30.650 29.700 -0.029 0.000 1.014 35 E HN 0.207 nan 8.360 nan 0.000 0.427 36 S N 1.059 116.793 115.700 0.058 0.000 2.521 36 S HA 0.363 4.835 4.470 0.003 0.000 0.295 36 S C -1.637 173.076 174.600 0.189 0.000 1.098 36 S CA -0.776 57.480 58.200 0.094 0.000 0.999 36 S CB 0.944 64.178 63.200 0.056 0.000 1.034 36 S HN 0.485 nan 8.310 nan 0.000 0.483 37 W N 3.521 124.806 121.300 -0.025 0.000 2.463 37 W HA 0.493 5.156 4.660 0.006 0.000 0.316 37 W C -0.940 175.576 176.519 -0.006 0.000 1.004 37 W CA -0.675 56.658 57.345 -0.020 0.000 1.309 37 W CB 0.504 29.950 29.460 -0.024 0.000 1.288 37 W HN 0.496 nan 8.180 nan 0.000 0.423 38 T N 7.437 121.962 114.554 -0.048 0.000 2.845 38 T HA 0.629 4.981 4.350 0.003 0.000 0.288 38 T C 0.036 174.511 174.700 -0.376 0.000 0.980 38 T CA -0.263 61.731 62.100 -0.178 0.000 1.071 38 T CB 0.750 69.582 68.868 -0.060 0.000 0.941 38 T HN 0.429 nan 8.240 nan 0.000 0.487 39 I N -0.073 120.276 120.570 -0.368 0.000 2.969 39 I HA 0.741 4.912 4.170 0.003 0.000 0.307 39 I C -1.171 174.872 176.117 -0.123 0.000 1.149 39 I CA -1.296 59.787 61.300 -0.363 0.000 1.008 39 I CB 2.581 40.189 38.000 -0.652 0.000 1.232 39 I HN 0.369 nan 8.210 nan 0.000 0.435 40 N N 3.024 121.680 118.700 -0.074 0.000 2.446 40 N HA 0.520 5.261 4.740 0.003 0.000 0.265 40 N C -1.514 174.021 175.510 0.040 0.000 0.975 40 N CA -0.436 52.622 53.050 0.013 0.000 0.928 40 N CB 1.851 40.341 38.487 0.005 0.000 1.160 40 N HN 0.553 nan 8.380 nan 0.000 0.495 41 V N 3.096 123.088 119.914 0.131 0.000 2.383 41 V HA 0.202 4.324 4.120 0.003 0.000 0.275 41 V C 0.601 176.787 176.094 0.153 0.000 1.036 41 V CA -0.846 61.540 62.300 0.143 0.000 0.889 41 V CB 0.908 32.869 31.823 0.231 0.000 0.985 41 V HN 0.697 nan 8.190 nan 0.000 0.459 42 E N 6.846 127.111 120.200 0.107 0.000 2.502 42 E HA 0.010 4.362 4.350 0.003 0.000 0.261 42 E C -2.299 174.371 176.600 0.118 0.000 0.974 42 E CA -1.084 55.371 56.400 0.091 0.000 0.936 42 E CB 0.728 30.468 29.700 0.066 0.000 0.926 42 E HN 0.410 nan 8.360 nan 0.000 0.459 43 P HA 0.071 nan 4.420 nan 0.000 0.269 43 P C 0.229 177.587 177.300 0.096 0.000 1.215 43 P CA 1.034 64.197 63.100 0.105 0.000 0.780 43 P CB 0.711 32.455 31.700 0.073 0.000 0.898 44 G N 0.676 109.539 108.800 0.106 0.000 2.195 44 G HA2 -0.232 3.730 3.960 0.003 0.000 0.246 44 G HA3 -0.232 3.730 3.960 0.003 0.000 0.246 44 G C 0.326 175.282 174.900 0.094 0.000 0.984 44 G CA 0.058 45.209 45.100 0.086 0.000 0.633 44 G HN 0.602 nan 8.290 nan 0.000 0.525 45 T N 2.043 116.673 114.554 0.128 0.000 2.792 45 T HA 0.311 4.663 4.350 0.003 0.000 0.286 45 T C 0.304 175.065 174.700 0.102 0.000 0.970 45 T CA 0.555 62.730 62.100 0.124 0.000 1.187 45 T CB 0.548 69.534 68.868 0.196 0.000 0.915 45 T HN 0.476 nan 8.240 nan 0.000 0.529 46 N N 2.101 120.827 118.700 0.043 0.000 2.362 46 N HA 0.384 5.126 4.740 0.003 0.000 0.298 46 N C 0.633 176.122 175.510 -0.036 0.000 1.048 46 N CA 0.181 53.239 53.050 0.013 0.000 0.858 46 N CB 1.516 40.014 38.487 0.018 0.000 1.218 46 N HN 0.877 nan 8.380 nan 0.000 0.488 47 G N 1.972 110.720 108.800 -0.087 0.000 2.272 47 G HA2 -0.169 3.793 3.960 0.003 0.000 0.280 47 G HA3 -0.169 3.793 3.960 0.003 0.000 0.280 47 G C 0.366 175.161 174.900 -0.174 0.000 1.067 47 G CA 0.160 45.193 45.100 -0.111 0.000 0.902 47 G HN 0.826 nan 8.290 nan 0.000 0.500 48 G N -0.710 107.764 108.800 -0.543 0.000 2.448 48 G HA2 0.643 4.604 3.960 0.003 0.000 0.285 48 G HA3 0.643 4.604 3.960 0.003 0.000 0.285 48 G C -0.169 174.170 174.900 -0.934 0.000 1.176 48 G CA -0.531 44.067 45.100 -0.837 0.000 0.852 48 G HN 0.464 nan 8.290 nan 0.000 0.530 49 K N 0.491 120.721 120.400 -0.283 0.000 2.498 49 K HA 0.487 4.809 4.320 0.003 0.000 0.254 49 K C -1.282 175.541 176.600 0.372 0.000 0.933 49 K CA -0.604 55.694 56.287 0.018 0.000 0.806 49 K CB 2.838 35.306 32.500 -0.054 0.000 1.301 49 K HN 0.339 nan 8.250 nan 0.000 0.432 50 I N 2.474 123.263 120.570 0.364 0.000 2.545 50 I HA 0.561 4.733 4.170 0.003 0.000 0.292 50 I C -1.251 175.140 176.117 0.457 0.000 1.040 50 I CA -0.602 60.872 61.300 0.290 0.000 1.068 50 I CB 1.324 39.327 38.000 0.005 0.000 1.251 50 I HN 0.766 nan 8.210 nan 0.000 0.424 51 W N 5.366 126.780 121.300 0.190 0.000 2.959 51 W HA 0.863 5.526 4.660 0.005 0.000 0.358 51 W C -1.820 174.761 176.519 0.104 0.000 1.228 51 W CA -0.977 56.467 57.345 0.166 0.000 1.183 51 W CB 0.807 30.296 29.460 0.048 0.000 1.467 51 W HN 0.525 nan 8.180 nan 0.000 0.578 52 A N 1.686 124.450 122.820 -0.092 0.000 2.337 52 A HA 0.947 5.269 4.320 0.003 0.000 0.331 52 A C -0.887 176.663 177.584 -0.058 0.000 1.137 52 A CA -1.187 50.556 52.037 -0.491 0.000 0.807 52 A CB 1.271 19.505 19.000 -1.278 0.000 1.250 52 A HN 0.684 nan 8.150 nan 0.000 0.468 53 R N 0.076 120.570 120.500 -0.010 0.000 2.670 53 R HA 0.656 4.997 4.340 0.003 0.000 0.289 53 R C -0.719 175.684 176.300 0.172 0.000 0.965 53 R CA -0.439 55.748 56.100 0.146 0.000 0.899 53 R CB 2.234 32.654 30.300 0.200 0.000 1.173 53 R HN 0.853 nan 8.270 nan 0.000 0.456 54 T N -1.628 112.992 114.554 0.109 0.000 2.912 54 T HA 0.293 4.645 4.350 0.003 0.000 0.288 54 T C -0.500 174.215 174.700 0.025 0.000 1.030 54 T CA -0.896 61.285 62.100 0.134 0.000 1.020 54 T CB 1.317 70.226 68.868 0.069 0.000 1.056 54 T HN 0.588 nan 8.240 nan 0.000 0.480 55 D N 0.276 120.715 120.400 0.066 0.000 2.812 55 D HA -0.125 4.516 4.640 0.003 0.000 0.237 55 D C -0.012 176.036 176.300 -0.420 0.000 1.162 55 D CA 0.209 54.145 54.000 -0.106 0.000 0.740 55 D CB -1.732 39.028 40.800 -0.067 0.000 1.000 55 D HN 0.757 nan 8.370 nan 0.000 0.416 59 D N -0.271 120.230 120.400 0.170 0.000 2.478 59 D HA 0.239 4.880 4.640 0.003 0.000 0.274 59 D C 0.760 177.109 176.300 0.082 0.000 1.234 59 D CA -0.197 53.856 54.000 0.089 0.000 1.069 59 D CB 0.251 41.082 40.800 0.053 0.000 1.113 59 D HN 0.531 nan 8.370 nan 0.000 0.571 60 D N -1.547 118.881 120.400 0.047 0.000 2.351 60 D HA -0.099 4.543 4.640 0.003 0.000 0.216 60 D C 0.880 177.189 176.300 0.015 0.000 0.968 60 D CA 0.637 54.654 54.000 0.029 0.000 0.899 60 D CB -0.310 40.501 40.800 0.020 0.000 0.907 60 D HN 0.144 nan 8.370 nan 0.000 0.514 61 S N -0.967 114.744 115.700 0.018 0.000 2.597 61 S HA 0.412 4.884 4.470 0.003 0.000 0.224 61 S C 1.526 176.114 174.600 -0.020 0.000 0.955 61 S CA 0.002 58.203 58.200 0.001 0.000 0.933 61 S CB 0.348 63.553 63.200 0.008 0.000 0.788 61 S HN 0.610 nan 8.310 nan 0.000 0.488 62 G N 1.660 110.441 108.800 -0.030 0.000 2.160 62 G HA2 -0.242 3.720 3.960 0.003 0.000 0.251 62 G HA3 -0.242 3.720 3.960 0.003 0.000 0.251 62 G C -0.012 174.836 174.900 -0.086 0.000 1.008 62 G CA 0.286 45.293 45.100 -0.155 0.000 0.724 62 G HN 0.494 nan 8.290 nan 0.000 0.514 63 S N -0.462 115.305 115.700 0.112 0.000 2.454 63 S HA 0.893 5.365 4.470 0.003 0.000 0.306 63 S C 0.706 175.488 174.600 0.303 0.000 1.100 63 S CA 0.324 58.638 58.200 0.190 0.000 1.087 63 S CB 2.169 65.418 63.200 0.082 0.000 1.019 63 S HN 1.699 nan 8.310 nan 0.000 0.480 64 G N 1.635 110.609 108.800 0.289 0.000 2.539 64 G HA2 0.518 4.480 3.960 0.003 0.000 0.138 64 G HA3 0.518 4.480 3.960 0.003 0.000 0.138 64 G C -1.798 172.991 174.900 -0.184 0.000 1.148 64 G CA -0.344 44.732 45.100 -0.040 0.000 1.057 64 G HN 0.721 nan 8.290 nan 0.000 0.511 65 I N -0.949 119.316 120.570 -0.508 0.000 2.984 65 I HA 0.609 4.781 4.170 0.003 0.000 0.303 65 I C -1.377 174.411 176.117 -0.547 0.000 1.381 65 I CA -0.749 60.325 61.300 -0.377 0.000 0.988 65 I CB 2.023 39.889 38.000 -0.223 0.000 1.307 65 I HN 0.741 nan 8.210 nan 0.000 0.460 66 c N 3.994 122.393 118.600 -0.335 0.000 2.802 66 c HA 0.431 5.002 4.570 0.003 0.000 0.307 66 c C 1.128 175.120 174.090 -0.162 0.000 1.222 66 c CA -0.724 55.418 56.329 -0.312 0.000 1.580 66 c CB 2.144 44.535 42.510 -0.199 0.000 2.119 66 c HN 0.821 nan 8.230 nan 0.000 0.479 67 K N 0.250 120.570 120.400 -0.134 0.000 2.305 67 K HA 0.029 4.350 4.320 0.003 0.000 0.199 67 K C 0.645 177.227 176.600 -0.031 0.000 1.047 67 K CA 1.026 57.268 56.287 -0.074 0.000 0.976 67 K CB 0.123 32.585 32.500 -0.063 0.000 0.765 67 K HN 0.902 nan 8.250 nan 0.000 0.474 68 T N -3.957 110.592 114.554 -0.008 0.000 2.952 68 T HA 0.475 4.826 4.350 0.003 0.000 0.305 68 T C 0.589 175.343 174.700 0.090 0.000 1.064 68 T CA -0.192 61.924 62.100 0.027 0.000 1.008 68 T CB 1.942 70.827 68.868 0.029 0.000 1.078 68 T HN 0.235 nan 8.240 nan 0.000 0.459 69 G N 2.148 111.008 108.800 0.100 0.000 2.155 69 G HA2 -0.251 3.711 3.960 0.003 0.000 0.257 69 G HA3 -0.251 3.711 3.960 0.003 0.000 0.257 69 G C -0.125 174.987 174.900 0.353 0.000 0.983 69 G CA 0.361 45.607 45.100 0.243 0.000 0.676 69 G HN 1.265 nan 8.290 nan 0.000 0.528 70 D N 0.060 120.565 120.400 0.175 0.000 2.488 70 D HA 0.322 4.964 4.640 0.003 0.000 0.238 70 D C 1.233 177.653 176.300 0.201 0.000 1.138 70 D CA 0.798 54.896 54.000 0.162 0.000 0.873 70 D CB 0.154 40.985 40.800 0.052 0.000 1.183 70 D HN 0.766 nan 8.370 nan 0.000 0.458 71 c N 3.138 121.886 118.600 0.247 0.000 2.566 71 c HA 0.811 5.383 4.570 0.003 0.000 0.300 71 c C 1.189 175.365 174.090 0.143 0.000 1.147 71 c CA -0.226 56.240 56.329 0.230 0.000 1.644 71 c CB -0.444 42.281 42.510 0.358 0.000 1.691 71 c HN 0.858 nan 8.230 nan 0.000 0.440 72 G N 1.453 110.310 108.800 0.095 0.000 2.225 72 G HA2 0.199 4.161 3.960 0.003 0.000 0.267 72 G HA3 0.199 4.161 3.960 0.003 0.000 0.267 72 G C 1.204 176.150 174.900 0.076 0.000 1.024 72 G CA 0.757 45.896 45.100 0.065 0.000 0.784 72 G HN 2.707 nan 8.290 nan 0.000 0.507 73 G N -1.882 106.982 108.800 0.106 0.000 2.168 73 G HA2 -0.209 3.753 3.960 0.003 0.000 0.257 73 G HA3 -0.209 3.753 3.960 0.003 0.000 0.257 73 G C 0.307 175.354 174.900 0.244 0.000 0.997 73 G CA 0.767 45.954 45.100 0.144 0.000 0.708 73 G HN 1.426 nan 8.290 nan 0.000 0.520 74 L N -0.600 120.731 121.223 0.180 0.000 2.325 74 L HA 0.563 4.904 4.340 0.003 0.000 0.278 74 L C 1.631 178.392 176.870 -0.182 0.000 1.023 74 L CA -1.178 53.682 54.840 0.033 0.000 0.811 74 L CB 1.339 43.397 42.059 -0.002 0.000 1.249 74 L HN 0.078 nan 8.230 nan 0.000 0.431 75 L N 2.433 123.245 121.223 -0.686 0.000 2.027 75 L HA 0.008 4.350 4.340 0.003 0.000 0.206 75 L C 1.110 177.736 176.870 -0.406 0.000 1.074 75 L CA 1.631 55.826 54.840 -1.075 0.000 0.745 75 L CB -0.227 41.194 42.059 -1.063 0.000 0.898 75 L HN 0.479 nan 8.230 nan 0.000 0.433 76 R N 0.184 120.531 120.500 -0.255 0.000 2.235 76 R HA 0.251 4.593 4.340 0.003 0.000 0.338 76 R C -0.537 175.736 176.300 -0.046 0.000 1.087 76 R CA -0.583 55.447 56.100 -0.117 0.000 0.948 76 R CB -0.041 30.210 30.300 -0.081 0.000 1.099 76 R HN 0.248 nan 8.270 nan 0.000 0.483 77 c N 3.018 121.613 118.600 -0.008 0.000 2.648 77 c HA 0.081 4.652 4.570 0.003 0.000 0.419 77 c C 1.352 175.480 174.090 0.064 0.000 1.352 77 c CA -0.191 56.180 56.329 0.069 0.000 1.816 77 c CB 0.159 42.757 42.510 0.148 0.000 2.598 77 c HN 0.749 nan 8.230 nan 0.000 0.598 78 K N 1.065 121.495 120.400 0.049 0.000 2.412 78 K HA 0.218 4.539 4.320 0.003 0.000 0.202 78 K C 0.735 177.305 176.600 -0.050 0.000 1.102 78 K CA 0.378 56.664 56.287 -0.001 0.000 1.027 78 K CB 0.231 32.723 32.500 -0.014 0.000 0.931 78 K HN 0.511 nan 8.250 nan 0.000 0.557 79 R N -0.575 119.922 120.500 -0.005 0.000 2.905 79 R HA 0.392 4.733 4.340 0.003 0.000 0.260 79 R C -0.615 175.714 176.300 0.048 0.000 1.086 79 R CA -0.874 55.158 56.100 -0.113 0.000 0.978 79 R CB 0.365 30.628 30.300 -0.062 0.000 1.215 79 R HN -0.139 nan 8.270 nan 0.000 0.480 80 F N -0.053 119.901 119.950 0.007 0.000 2.444 80 F HA 0.360 4.888 4.527 0.003 0.000 0.331 80 F C 1.587 177.220 175.800 -0.278 0.000 1.167 80 F CA -0.028 57.826 58.000 -0.244 0.000 1.262 80 F CB 0.225 39.032 39.000 -0.321 0.000 1.196 80 F HN 0.506 nan 8.300 nan 0.000 0.583 81 G N 0.622 109.114 108.800 -0.514 0.000 2.425 81 G HA2 0.396 4.358 3.960 0.003 0.000 0.302 81 G HA3 0.396 4.358 3.960 0.003 0.000 0.302 81 G C -0.673 174.089 174.900 -0.230 0.000 1.159 81 G CA -0.953 44.005 45.100 -0.236 0.000 0.865 81 G HN 0.630 nan 8.290 nan 0.000 0.515 82 R N 1.841 122.298 120.500 -0.071 0.000 2.449 82 R HA 0.178 4.519 4.340 0.003 0.000 0.296 82 R C -2.140 174.107 176.300 -0.087 0.000 1.047 82 R CA -0.940 55.121 56.100 -0.065 0.000 1.018 82 R CB 0.306 30.595 30.300 -0.018 0.000 0.962 82 R HN 0.216 nan 8.270 nan 0.000 0.428 83 P HA -0.009 nan 4.420 nan 0.000 0.269 83 P C -2.493 174.785 177.300 -0.037 0.000 1.211 83 P CA -0.705 62.345 63.100 -0.084 0.000 0.781 83 P CB 0.239 31.892 31.700 -0.078 0.000 0.877 84 P HA 0.175 nan 4.420 nan 0.000 0.284 84 P C -1.078 176.206 177.300 -0.026 0.000 1.253 84 P CA -0.086 63.017 63.100 0.005 0.000 0.800 84 P CB 0.749 32.503 31.700 0.089 0.000 0.961 85 T N -1.733 112.782 114.554 -0.066 0.000 3.143 85 T HA 0.282 4.633 4.350 0.003 0.000 0.312 85 T C -0.289 174.367 174.700 -0.074 0.000 0.986 85 T CA -0.579 61.467 62.100 -0.090 0.000 1.024 85 T CB 0.008 68.731 68.868 -0.242 0.000 1.030 85 T HN 0.180 nan 8.240 nan 0.000 0.448 86 T N 4.792 119.295 114.554 -0.086 0.000 2.888 86 T HA 0.410 4.761 4.350 0.003 0.000 0.301 86 T C 0.102 174.841 174.700 0.066 0.000 1.001 86 T CA -0.283 61.801 62.100 -0.027 0.000 1.147 86 T CB 0.009 68.778 68.868 -0.165 0.000 0.931 86 T HN 0.533 nan 8.240 nan 0.000 0.541 87 L N 2.487 123.752 121.223 0.069 0.000 2.322 87 L HA 0.644 4.986 4.340 0.003 0.000 0.281 87 L C 0.270 177.214 176.870 0.123 0.000 1.014 87 L CA -1.196 53.685 54.840 0.069 0.000 0.815 87 L CB 1.493 43.507 42.059 -0.074 0.000 1.247 87 L HN 0.653 nan 8.230 nan 0.000 0.421 88 A N 3.670 126.565 122.820 0.124 0.000 2.260 88 A HA 0.566 4.888 4.320 0.003 0.000 0.312 88 A C -0.328 177.369 177.584 0.189 0.000 1.321 88 A CA -0.424 51.647 52.037 0.056 0.000 0.928 88 A CB 0.205 18.985 19.000 -0.365 0.000 1.158 88 A HN 0.769 nan 8.150 nan 0.000 0.542 89 E N 1.262 121.664 120.200 0.336 0.000 2.207 89 E HA 0.737 5.088 4.350 0.003 0.000 0.270 89 E C -1.154 175.710 176.600 0.439 0.000 0.927 89 E CA -0.475 56.033 56.400 0.181 0.000 0.799 89 E CB 2.111 31.792 29.700 -0.031 0.000 1.172 89 E HN 0.675 nan 8.360 nan 0.000 0.404 90 F N -2.015 118.010 119.950 0.125 0.000 2.744 90 F HA 0.607 5.135 4.527 0.002 0.000 0.311 90 F C -1.271 174.583 175.800 0.090 0.000 1.144 90 F CA -0.923 57.156 58.000 0.131 0.000 0.938 90 F CB 1.309 40.456 39.000 0.246 0.000 1.292 90 F HN 0.181 nan 8.300 nan 0.000 0.444 91 S N 1.953 117.802 115.700 0.249 0.000 2.614 91 S HA 0.774 5.246 4.470 0.003 0.000 0.288 91 S C -1.159 173.593 174.600 0.253 0.000 1.137 91 S CA -0.711 57.589 58.200 0.167 0.000 0.992 91 S CB 1.464 64.707 63.200 0.071 0.000 1.026 91 S HN 0.669 nan 8.310 nan 0.000 0.486 92 L N 2.851 124.237 121.223 0.272 0.000 2.325 92 L HA 0.592 4.934 4.340 0.003 0.000 0.278 92 L C 0.128 177.094 176.870 0.159 0.000 1.023 92 L CA -0.996 53.994 54.840 0.251 0.000 0.811 92 L CB 0.608 42.858 42.059 0.318 0.000 1.249 92 L HN 0.684 nan 8.230 nan 0.000 0.431 93 N N 1.583 120.361 118.700 0.130 0.000 2.727 93 N HA -0.153 4.588 4.740 0.003 0.000 0.251 93 N C -0.520 175.033 175.510 0.072 0.000 1.040 93 N CA 0.546 53.649 53.050 0.088 0.000 0.712 93 N CB -0.666 37.869 38.487 0.081 0.000 0.912 93 N HN 0.641 nan 8.380 nan 0.000 0.545 97 K N 0.654 121.078 120.400 0.041 0.000 2.409 97 K HA 0.682 5.003 4.320 0.003 0.000 0.252 97 K C -1.413 175.232 176.600 0.075 0.000 1.036 97 K CA -0.598 55.719 56.287 0.049 0.000 0.871 97 K CB 1.888 34.411 32.500 0.040 0.000 1.374 97 K HN 0.028 nan 8.250 nan 0.000 0.459 101 D N 1.207 121.703 120.400 0.160 0.000 2.755 101 D HA 0.578 5.220 4.640 0.003 0.000 0.277 101 D C -1.732 174.791 176.300 0.373 0.000 1.261 101 D CA -0.601 53.552 54.000 0.256 0.000 0.759 101 D CB 1.369 42.376 40.800 0.346 0.000 1.279 101 D HN 0.733 nan 8.370 nan 0.000 0.420 102 I N 0.474 121.250 120.570 0.343 0.000 2.509 102 I HA 0.558 4.729 4.170 0.003 0.000 0.293 102 I C -0.716 175.572 176.117 0.286 0.000 1.020 102 I CA -0.843 60.643 61.300 0.309 0.000 1.088 102 I CB 1.901 40.077 38.000 0.293 0.000 1.267 102 I HN 0.449 nan 8.210 nan 0.000 0.430 103 S N 3.982 119.794 115.700 0.187 0.000 2.521 103 S HA 0.438 4.910 4.470 0.003 0.000 0.295 103 S C -0.147 174.503 174.600 0.084 0.000 1.098 103 S CA -0.604 57.680 58.200 0.141 0.000 0.999 103 S CB 1.153 64.341 63.200 -0.021 0.000 1.034 103 S HN 0.700 nan 8.310 nan 0.000 0.483 104 N N 3.505 122.241 118.700 0.060 0.000 2.204 104 N HA 0.317 5.058 4.740 0.003 0.000 0.219 104 N C 1.078 176.427 175.510 -0.268 0.000 1.151 104 N CA 0.012 53.022 53.050 -0.067 0.000 0.867 104 N CB 0.204 38.654 38.487 -0.062 0.000 1.043 104 N HN 0.577 nan 8.380 nan 0.000 0.516 105 I N 0.622 121.109 120.570 -0.138 0.000 2.454 105 I HA -0.192 3.979 4.170 0.003 0.000 0.254 105 I C 1.306 177.322 176.117 -0.168 0.000 1.156 105 I CA 1.152 62.369 61.300 -0.138 0.000 1.433 105 I CB 0.107 38.052 38.000 -0.091 0.000 1.082 105 I HN 0.053 nan 8.210 nan 0.000 0.432 106 K N 1.425 121.721 120.400 -0.173 0.000 2.576 106 K HA 0.333 4.655 4.320 0.003 0.000 0.209 106 K C 0.387 176.911 176.600 -0.127 0.000 1.049 106 K CA 0.269 56.460 56.287 -0.160 0.000 1.140 106 K CB 0.263 32.640 32.500 -0.205 0.000 0.871 106 K HN 0.363 nan 8.250 nan 0.000 0.479 107 G N 1.345 110.046 108.800 -0.164 0.000 2.728 107 G HA2 -0.261 3.701 3.960 0.003 0.000 0.294 107 G HA3 -0.261 3.701 3.960 0.003 0.000 0.294 107 G C -1.161 173.829 174.900 0.149 0.000 1.342 107 G CA -0.767 44.316 45.100 -0.029 0.000 0.866 107 G HN 0.228 nan 8.290 nan 0.000 0.534 108 F N 1.725 121.780 119.950 0.175 0.000 2.547 108 F HA 0.654 5.183 4.527 0.004 0.000 0.316 108 F C 0.835 176.732 175.800 0.162 0.000 1.121 108 F CA -0.172 57.949 58.000 0.202 0.000 0.911 108 F CB 1.752 40.959 39.000 0.345 0.000 1.179 108 F HN 0.687 nan 8.300 nan 0.000 0.443 109 N N 3.196 121.637 118.700 -0.432 0.000 2.430 109 N HA 0.160 4.902 4.740 0.003 0.000 0.235 109 N C -1.179 174.076 175.510 -0.426 0.000 1.108 109 N CA 0.308 53.221 53.050 -0.228 0.000 0.834 109 N CB 1.126 39.557 38.487 -0.095 0.000 1.430 109 N HN 0.258 nan 8.380 nan 0.000 0.463 110 V N 2.558 122.000 119.914 -0.787 0.000 2.808 110 V HA 0.494 4.615 4.120 0.003 0.000 0.308 110 V C -2.546 173.286 176.094 -0.437 0.000 1.099 110 V CA -1.666 60.368 62.300 -0.443 0.000 0.920 110 V CB 2.802 34.483 31.823 -0.237 0.000 1.014 110 V HN 0.037 nan 8.190 nan 0.000 0.425 111 P HA 0.209 nan 4.420 nan 0.000 0.269 111 P C -0.785 176.672 177.300 0.262 0.000 1.217 111 P CA -0.062 63.250 63.100 0.354 0.000 0.783 111 P CB 0.927 32.844 31.700 0.362 0.000 0.898 112 M N 1.551 121.318 119.600 0.279 0.000 2.471 112 M HA 0.343 4.824 4.480 0.003 0.000 0.284 112 M C -2.178 174.240 176.300 0.198 0.000 1.203 112 M CA -0.674 54.770 55.300 0.240 0.000 0.915 112 M CB 2.601 35.358 32.600 0.262 0.000 1.734 112 M HN 0.231 nan 8.290 nan 0.000 0.485 113 N N 3.193 121.981 118.700 0.147 0.000 2.346 113 N HA 0.433 5.175 4.740 0.003 0.000 0.289 113 N C -2.389 173.247 175.510 0.210 0.000 1.027 113 N CA -0.209 52.938 53.050 0.161 0.000 0.864 113 N CB 1.793 40.348 38.487 0.115 0.000 1.370 113 N HN 0.633 nan 8.380 nan 0.000 0.481 114 F N 2.950 122.937 119.950 0.062 0.000 2.430 114 F HA 0.504 5.033 4.527 0.004 0.000 0.362 114 F C -1.004 174.837 175.800 0.068 0.000 1.103 114 F CA -0.950 57.086 58.000 0.059 0.000 1.045 114 F CB 0.337 39.382 39.000 0.076 0.000 1.276 114 F HN 0.205 nan 8.300 nan 0.000 0.444 115 S N 6.961 122.880 115.700 0.365 0.000 2.570 115 S HA 0.625 5.096 4.470 0.003 0.000 0.286 115 S C -2.859 171.865 174.600 0.206 0.000 1.099 115 S CA -1.285 57.012 58.200 0.163 0.000 0.913 115 S CB 2.907 66.167 63.200 0.100 0.000 1.085 115 S HN 0.393 nan 8.310 nan 0.000 0.480 116 P HA 0.215 nan 4.420 nan 0.000 0.279 116 P C 0.209 177.427 177.300 -0.136 0.000 1.239 116 P CA -0.319 62.739 63.100 -0.071 0.000 0.789 116 P CB 0.733 32.354 31.700 -0.131 0.000 0.933 117 T N -2.004 112.406 114.554 -0.240 0.000 3.105 117 T HA 0.148 4.500 4.350 0.003 0.000 0.253 117 T C 0.732 175.324 174.700 -0.181 0.000 1.047 117 T CA 0.059 62.057 62.100 -0.169 0.000 0.944 117 T CB -0.685 68.087 68.868 -0.160 0.000 1.016 117 T HN 0.549 nan 8.240 nan 0.000 0.544 118 T N -0.119 114.297 114.554 -0.229 0.000 2.858 118 T HA 0.804 5.156 4.350 0.003 0.000 0.285 118 T C -0.589 174.021 174.700 -0.149 0.000 1.052 118 T CA -1.291 60.695 62.100 -0.190 0.000 1.009 118 T CB 1.760 70.487 68.868 -0.235 0.000 1.241 118 T HN 0.257 nan 8.240 nan 0.000 0.542 119 R N -0.738 119.694 120.500 -0.114 0.000 2.607 119 R HA 0.828 5.170 4.340 0.003 0.000 0.261 119 R C 1.148 177.402 176.300 -0.076 0.000 1.051 119 R CA -0.301 55.750 56.100 -0.082 0.000 1.110 119 R CB -0.182 30.081 30.300 -0.061 0.000 1.158 119 R HN 1.335 nan 8.270 nan 0.000 0.543 120 G N -1.801 106.967 108.800 -0.054 0.000 2.205 120 G HA2 -0.181 3.780 3.960 0.003 0.000 0.180 120 G HA3 -0.181 3.780 3.960 0.003 0.000 0.180 120 G C -0.057 174.826 174.900 -0.029 0.000 1.004 120 G CA -0.302 44.774 45.100 -0.040 0.000 0.670 120 G HN 1.167 nan 8.290 nan 0.000 0.496 121 c N -1.196 117.385 118.600 -0.031 0.000 3.216 121 c HA 0.892 5.464 4.570 0.003 0.000 0.346 121 c C -0.246 173.831 174.090 -0.021 0.000 1.384 121 c CA -0.452 55.865 56.329 -0.019 0.000 1.208 121 c CB 1.402 43.907 42.510 -0.008 0.000 1.483 121 c HN 1.184 nan 8.230 nan 0.000 0.453 122 R N 1.873 122.363 120.500 -0.017 0.000 2.856 122 R HA 0.845 5.187 4.340 0.003 0.000 0.258 122 R C 0.043 176.331 176.300 -0.020 0.000 1.066 122 R CA 0.323 56.414 56.100 -0.015 0.000 1.045 122 R CB 0.671 30.966 30.300 -0.009 0.000 1.178 122 R HN 1.648 nan 8.270 nan 0.000 0.499 123 G N -0.336 108.459 108.800 -0.009 0.000 2.511 123 G HA2 0.527 4.488 3.960 0.003 0.000 0.316 123 G HA3 0.527 4.488 3.960 0.003 0.000 0.316 123 G C -0.517 174.387 174.900 0.006 0.000 1.210 123 G CA -0.363 44.729 45.100 -0.013 0.000 0.969 123 G HN 0.620 nan 8.290 nan 0.000 0.492 124 V N -2.262 117.669 119.914 0.028 0.000 2.919 124 V HA 0.957 5.079 4.120 0.003 0.000 0.316 124 V C -0.367 175.805 176.094 0.130 0.000 1.077 124 V CA -1.293 61.050 62.300 0.072 0.000 0.977 124 V CB 1.807 33.679 31.823 0.081 0.000 1.039 124 V HN 1.013 nan 8.190 nan 0.000 0.441 125 R N 1.367 121.941 120.500 0.123 0.000 2.643 125 R HA 0.735 5.076 4.340 0.003 0.000 0.269 125 R C -1.855 174.532 176.300 0.145 0.000 1.037 125 R CA -0.260 55.925 56.100 0.143 0.000 0.894 125 R CB 1.961 32.328 30.300 0.112 0.000 1.238 125 R HN 1.113 nan 8.270 nan 0.000 0.459 126 c N 4.026 122.738 118.600 0.187 0.000 3.123 126 c HA 0.705 5.277 4.570 0.003 0.000 0.284 126 c C 0.166 174.409 174.090 0.254 0.000 1.076 126 c CA 0.072 56.525 56.329 0.206 0.000 1.416 126 c CB 0.120 42.796 42.510 0.277 0.000 1.841 126 c HN 0.869 nan 8.230 nan 0.000 0.501 127 A N 2.932 125.856 122.820 0.173 0.000 2.503 127 A HA 0.714 5.035 4.320 0.003 0.000 0.263 127 A C 1.109 178.768 177.584 0.126 0.000 1.258 127 A CA 0.615 52.760 52.037 0.179 0.000 0.936 127 A CB -0.118 18.963 19.000 0.134 0.000 1.070 127 A HN 1.258 nan 8.150 nan 0.000 0.522 128 A N -0.055 122.794 122.820 0.049 0.000 2.346 128 A HA 0.417 4.739 4.320 0.003 0.000 0.252 128 A C -0.053 177.492 177.584 -0.065 0.000 1.089 128 A CA -0.106 51.910 52.037 -0.035 0.000 0.797 128 A CB 0.098 19.025 19.000 -0.120 0.000 1.047 128 A HN 0.185 nan 8.150 nan 0.000 0.494 129 D N 1.251 121.620 120.400 -0.053 0.000 2.558 129 D HA 0.260 4.902 4.640 0.003 0.000 0.221 129 D C 0.832 177.057 176.300 -0.125 0.000 1.143 129 D CA 0.045 54.033 54.000 -0.021 0.000 1.010 129 D CB -0.444 40.376 40.800 0.032 0.000 1.068 129 D HN 0.400 nan 8.370 nan 0.000 0.511 130 I N 1.551 121.872 120.570 -0.415 0.000 2.439 130 I HA -0.201 3.970 4.170 0.003 0.000 0.251 130 I C 2.051 178.137 176.117 -0.051 0.000 1.139 130 I CA 0.339 61.367 61.300 -0.454 0.000 1.438 130 I CB 0.265 37.569 38.000 -1.160 0.000 1.085 130 I HN 0.235 nan 8.210 nan 0.000 0.427 131 V N 0.846 120.810 119.914 0.084 0.000 2.358 131 V HA -0.175 3.946 4.120 0.003 0.000 0.246 131 V C 2.596 178.751 176.094 0.102 0.000 1.047 131 V CA 2.093 64.507 62.300 0.189 0.000 1.035 131 V CB -1.381 30.598 31.823 0.260 0.000 0.658 131 V HN 0.544 nan 8.190 nan 0.000 0.452 132 G N -1.088 107.762 108.800 0.083 0.000 2.432 132 G HA2 -0.191 3.771 3.960 0.003 0.000 0.219 132 G HA3 -0.191 3.771 3.960 0.003 0.000 0.219 132 G C 1.427 176.350 174.900 0.039 0.000 1.135 132 G CA 0.415 45.548 45.100 0.054 0.000 0.767 132 G HN 0.473 nan 8.290 nan 0.000 0.550 133 Q N -0.663 119.178 119.800 0.067 0.000 2.319 133 Q HA 0.117 4.459 4.340 0.003 0.000 0.202 133 Q C 0.807 176.800 176.000 -0.012 0.000 0.896 133 Q CA -0.382 55.474 55.803 0.089 0.000 0.942 133 Q CB -0.103 28.750 28.738 0.192 0.000 1.083 133 Q HN 0.374 nan 8.270 nan 0.000 0.510 134 c N 3.709 122.279 118.600 -0.049 0.000 2.538 134 c HA 0.098 4.670 4.570 0.003 0.000 0.408 134 c C -1.928 171.903 174.090 -0.431 0.000 1.421 134 c CA -1.062 55.069 56.329 -0.331 0.000 1.642 134 c CB -0.128 42.329 42.510 -0.089 0.000 2.553 134 c HN 0.184 nan 8.230 nan 0.000 0.604 135 P HA 0.181 nan 4.420 nan 0.000 0.268 135 P C 0.362 177.529 177.300 -0.222 0.000 1.205 135 P CA 0.397 63.247 63.100 -0.415 0.000 0.771 135 P CB 0.557 31.979 31.700 -0.464 0.000 0.858 136 A N 4.129 126.866 122.820 -0.138 0.000 1.915 136 A HA -0.302 4.019 4.320 0.003 0.000 0.220 136 A C 1.792 179.340 177.584 -0.060 0.000 1.198 136 A CA 1.954 53.943 52.037 -0.079 0.000 0.647 136 A CB -1.129 17.840 19.000 -0.052 0.000 0.825 136 A HN 0.572 nan 8.150 nan 0.000 0.456 137 K N -0.831 119.545 120.400 -0.040 0.000 2.362 137 K HA 0.103 4.425 4.320 0.003 0.000 0.200 137 K C 1.318 177.889 176.600 -0.049 0.000 1.046 137 K CA 0.831 57.118 56.287 -0.001 0.000 0.952 137 K CB -0.164 32.413 32.500 0.129 0.000 0.753 137 K HN 0.523 nan 8.250 nan 0.000 0.466 138 L N 0.416 121.600 121.223 -0.065 0.000 2.616 138 L HA 0.082 4.424 4.340 0.003 0.000 0.229 138 L C 0.071 176.927 176.870 -0.024 0.000 1.110 138 L CA -0.060 54.754 54.840 -0.044 0.000 0.884 138 L CB 0.119 42.167 42.059 -0.018 0.000 1.115 138 L HN -0.031 nan 8.230 nan 0.000 0.481 139 K N 2.073 122.447 120.400 -0.044 0.000 2.447 139 K HA 0.237 4.558 4.320 0.003 0.000 0.281 139 K C 0.246 176.841 176.600 -0.010 0.000 1.031 139 K CA -0.250 56.027 56.287 -0.016 0.000 1.019 139 K CB 0.872 33.356 32.500 -0.027 0.000 0.918 139 K HN 0.043 nan 8.250 nan 0.000 0.476 140 A N 5.576 128.406 122.820 0.017 0.000 2.320 140 A HA 0.248 4.570 4.320 0.003 0.000 0.287 140 A C -1.670 175.915 177.584 0.001 0.000 1.181 140 A CA -1.468 50.572 52.037 0.005 0.000 0.831 140 A CB 0.385 19.399 19.000 0.024 0.000 1.102 140 A HN 0.512 nan 8.150 nan 0.000 0.513 141 P HA -0.120 nan 4.420 nan 0.000 0.218 141 P C 1.474 178.769 177.300 -0.009 0.000 1.148 141 P CA 1.784 64.876 63.100 -0.013 0.000 0.822 141 P CB 0.283 31.970 31.700 -0.021 0.000 0.784 142 G N -1.706 107.087 108.800 -0.010 0.000 2.920 142 G HA2 0.370 4.331 3.960 0.003 0.000 0.208 142 G HA3 0.370 4.331 3.960 0.003 0.000 0.208 142 G C 0.491 175.392 174.900 0.002 0.000 1.159 142 G CA 0.378 45.471 45.100 -0.012 0.000 0.784 142 G HN 0.575 nan 8.290 nan 0.000 0.535 143 G N -1.977 106.833 108.800 0.017 0.000 2.770 143 G HA2 0.542 4.503 3.960 0.003 0.000 0.686 143 G HA3 0.542 4.503 3.960 0.003 0.000 0.686 143 G C 0.194 175.130 174.900 0.060 0.000 1.180 143 G CA -0.082 45.040 45.100 0.038 0.000 0.767 143 G HN 2.091 nan 8.290 nan 0.000 0.646 144 G N -1.315 107.545 108.800 0.101 0.000 2.592 144 G HA2 0.368 4.329 3.960 0.003 0.000 0.684 144 G HA3 0.368 4.329 3.960 0.003 0.000 0.684 144 G C -0.008 175.004 174.900 0.186 0.000 1.291 144 G CA 0.488 45.682 45.100 0.156 0.000 0.891 144 G HN 2.500 nan 8.290 nan 0.000 0.544 145 c N 1.813 120.583 118.600 0.283 0.000 2.407 145 c HA 0.618 5.190 4.570 0.003 0.000 0.328 145 c C 0.242 174.543 174.090 0.353 0.000 1.137 145 c CA -1.316 55.192 56.329 0.299 0.000 1.390 145 c CB -0.799 41.938 42.510 0.379 0.000 1.989 145 c HN 0.702 nan 8.230 nan 0.000 0.432 146 N N 3.688 122.514 118.700 0.209 0.000 2.453 146 N HA 0.136 4.878 4.740 0.003 0.000 0.253 146 N C -0.089 175.564 175.510 0.238 0.000 1.252 146 N CA 0.410 53.549 53.050 0.148 0.000 0.917 146 N CB 0.892 39.394 38.487 0.025 0.000 1.117 146 N HN 0.776 nan 8.380 nan 0.000 0.442 147 D N -0.621 119.820 120.400 0.068 0.000 2.329 147 D HA 0.151 4.793 4.640 0.003 0.000 0.246 147 D C 0.604 176.916 176.300 0.020 0.000 1.111 147 D CA -0.558 53.429 54.000 -0.022 0.000 0.941 147 D CB 0.954 41.652 40.800 -0.170 0.000 1.169 147 D HN 0.404 nan 8.370 nan 0.000 0.441 148 A N 1.145 123.964 122.820 -0.003 0.000 1.972 148 A HA -0.173 4.149 4.320 0.003 0.000 0.219 148 A C 2.362 179.923 177.584 -0.038 0.000 1.169 148 A CA 1.467 53.400 52.037 -0.173 0.000 0.635 148 A CB -1.072 17.457 19.000 -0.784 0.000 0.810 148 A HN 0.789 nan 8.150 nan 0.000 0.446 149 c N -0.993 117.648 118.600 0.069 0.000 2.432 149 c HA -0.103 4.469 4.570 0.003 0.000 0.277 149 c C 2.879 177.017 174.090 0.080 0.000 1.249 149 c CA 2.059 58.484 56.329 0.160 0.000 1.725 149 c CB -1.496 41.089 42.510 0.125 0.000 2.028 149 c HN 0.585 nan 8.230 nan 0.000 0.477 150 T N 0.424 114.981 114.554 0.006 0.000 2.788 150 T HA -0.124 4.227 4.350 0.003 0.000 0.268 150 T C 1.717 176.366 174.700 -0.086 0.000 1.044 150 T CA 1.917 63.997 62.100 -0.033 0.000 1.139 150 T CB -0.205 68.633 68.868 -0.049 0.000 0.867 150 T HN 0.481 nan 8.240 nan 0.000 0.454 151 V N -0.284 119.531 119.914 -0.166 0.000 2.649 151 V HA 0.087 4.209 4.120 0.003 0.000 0.248 151 V C 1.563 177.304 176.094 -0.588 0.000 1.054 151 V CA 1.317 63.352 62.300 -0.441 0.000 1.073 151 V CB -0.399 31.006 31.823 -0.698 0.000 0.699 151 V HN 0.424 nan 8.190 nan 0.000 0.463 152 F N -1.596 118.389 119.950 0.058 0.000 2.752 152 F HA 0.338 4.867 4.527 0.003 0.000 0.310 152 F C 0.958 176.845 175.800 0.145 0.000 1.097 152 F CA -0.511 57.569 58.000 0.133 0.000 1.238 152 F CB 0.221 39.376 39.000 0.259 0.000 1.061 152 F HN -0.076 nan 8.300 nan 0.000 0.591 153 Q N 1.691 121.660 119.800 0.281 0.000 2.460 153 Q HA -0.172 4.170 4.340 0.003 0.000 0.311 153 Q C 0.121 176.231 176.000 0.184 0.000 1.396 153 Q CA 1.160 57.075 55.803 0.186 0.000 0.838 153 Q CB -2.379 26.427 28.738 0.113 0.000 1.140 153 Q HN 0.528 nan 8.270 nan 0.000 0.415 154 T N -4.925 109.765 114.554 0.227 0.000 2.940 154 T HA 0.579 4.930 4.350 0.003 0.000 0.288 154 T C 1.290 176.015 174.700 0.041 0.000 1.033 154 T CA -0.093 62.058 62.100 0.085 0.000 1.033 154 T CB 1.881 70.718 68.868 -0.052 0.000 1.079 154 T HN -0.006 nan 8.240 nan 0.000 0.496 155 S N 0.400 116.096 115.700 -0.007 0.000 2.383 155 S HA -0.117 4.354 4.470 0.003 0.000 0.229 155 S C 1.838 176.429 174.600 -0.016 0.000 1.030 155 S CA 1.543 59.741 58.200 -0.002 0.000 1.002 155 S CB -0.507 62.685 63.200 -0.014 0.000 0.829 155 S HN 0.898 nan 8.310 nan 0.000 0.467 156 E N 0.660 120.796 120.200 -0.107 0.000 2.017 156 E HA -0.122 4.229 4.350 0.003 0.000 0.193 156 E C 1.727 178.307 176.600 -0.032 0.000 0.997 156 E CA 1.478 57.792 56.400 -0.143 0.000 0.804 156 E CB -0.395 29.107 29.700 -0.329 0.000 0.757 156 E HN 0.556 nan 8.360 nan 0.000 0.448 157 Y N -0.336 120.002 120.300 0.063 0.000 2.181 157 Y HA -0.160 4.392 4.550 0.003 0.000 0.288 157 Y C 2.577 178.537 175.900 0.100 0.000 1.146 157 Y CA 0.925 59.081 58.100 0.093 0.000 1.164 157 Y CB -0.836 37.702 38.460 0.129 0.000 0.982 157 Y HN 0.211 nan 8.280 nan 0.000 0.515 158 c N -2.375 116.364 118.600 0.230 0.000 2.562 158 c HA 0.142 4.714 4.570 0.003 0.000 0.266 158 c C 1.694 175.850 174.090 0.110 0.000 1.382 158 c CA -0.354 56.063 56.329 0.146 0.000 1.742 158 c CB -1.611 40.965 42.510 0.110 0.000 1.812 158 c HN 0.747 nan 8.230 nan 0.000 0.559 159 c N 2.384 121.053 118.600 0.115 0.000 4.268 159 c HA -0.209 4.363 4.570 0.003 0.000 0.299 159 c C 1.889 176.015 174.090 0.060 0.000 1.429 159 c CA 1.157 57.544 56.329 0.097 0.000 2.018 159 c CB -2.722 39.866 42.510 0.130 0.000 1.277 159 c HN 0.818 nan 8.230 nan 0.000 0.767 160 T N -2.313 112.269 114.554 0.047 0.000 2.929 160 T HA -0.107 4.245 4.350 0.003 0.000 0.271 160 T C 1.341 176.055 174.700 0.024 0.000 1.085 160 T CA 1.966 64.085 62.100 0.032 0.000 1.125 160 T CB -0.416 68.469 68.868 0.029 0.000 0.874 160 T HN 0.991 nan 8.240 nan 0.000 0.494 161 T N -1.684 112.884 114.554 0.024 0.000 3.144 161 T HA 0.485 4.837 4.350 0.003 0.000 0.249 161 T C 1.882 176.595 174.700 0.022 0.000 1.089 161 T CA 0.304 62.415 62.100 0.018 0.000 0.989 161 T CB -0.366 68.509 68.868 0.013 0.000 0.992 161 T HN 0.614 nan 8.240 nan 0.000 0.540 162 G N 1.512 110.329 108.800 0.028 0.000 2.189 162 G HA2 -0.265 3.697 3.960 0.003 0.000 0.267 162 G HA3 -0.265 3.697 3.960 0.003 0.000 0.267 162 G C -0.060 174.863 174.900 0.040 0.000 0.975 162 G CA 0.323 45.441 45.100 0.029 0.000 0.644 162 G HN 0.658 nan 8.290 nan 0.000 0.537 163 K N 0.147 120.573 120.400 0.043 0.000 2.545 163 K HA 0.604 4.926 4.320 0.003 0.000 0.252 163 K C -0.091 176.543 176.600 0.058 0.000 0.948 163 K CA -0.151 56.166 56.287 0.049 0.000 0.827 163 K CB 1.854 34.373 32.500 0.032 0.000 1.128 163 K HN 0.790 nan 8.250 nan 0.000 0.429 164 c N -0.993 117.664 118.600 0.094 0.000 3.321 164 c HA 0.911 5.483 4.570 0.003 0.000 0.329 164 c C 0.024 174.197 174.090 0.139 0.000 1.394 164 c CA -0.709 55.679 56.329 0.097 0.000 1.291 164 c CB 1.041 43.632 42.510 0.134 0.000 1.606 164 c HN 0.886 nan 8.230 nan 0.000 0.463 165 G N 0.101 108.925 108.800 0.040 0.000 2.816 165 G HA2 0.889 4.851 3.960 0.003 0.000 0.288 165 G HA3 0.889 4.851 3.960 0.003 0.000 0.288 165 G C -3.056 171.611 174.900 -0.389 0.000 1.334 165 G CA -1.312 43.767 45.100 -0.036 0.000 0.978 165 G HN 0.838 nan 8.290 nan 0.000 0.493 166 P HA 0.271 nan 4.420 nan 0.000 0.271 166 P C -0.155 176.963 177.300 -0.302 0.000 1.244 166 P CA 0.246 62.900 63.100 -0.743 0.000 0.793 166 P CB 1.072 32.551 31.700 -0.369 0.000 0.984 167 T N -3.262 111.193 114.554 -0.164 0.000 2.841 167 T HA 0.346 4.698 4.350 0.003 0.000 0.296 167 T C 0.121 174.856 174.700 0.057 0.000 1.166 167 T CA -0.868 61.241 62.100 0.015 0.000 1.007 167 T CB 1.170 70.162 68.868 0.206 0.000 1.253 167 T HN 0.219 nan 8.240 nan 0.000 0.511 171 R N 0.293 120.900 120.500 0.178 0.000 2.152 171 R HA 0.126 4.468 4.340 0.003 0.000 0.232 171 R C 1.949 178.319 176.300 0.118 0.000 1.117 171 R CA 1.596 57.769 56.100 0.122 0.000 0.981 171 R CB -0.441 29.904 30.300 0.075 0.000 0.870 171 R HN 0.550 nan 8.270 nan 0.000 0.451 172 F N 0.715 120.664 119.950 -0.000 0.000 2.113 172 F HA -0.148 4.381 4.527 0.002 0.000 0.297 172 F C 1.570 177.265 175.800 -0.174 0.000 1.103 172 F CA 1.296 59.208 58.000 -0.146 0.000 1.248 172 F CB -0.414 38.404 39.000 -0.304 0.000 0.999 172 F HN -0.183 nan 8.300 nan 0.000 0.475 173 F N 0.692 120.508 119.950 -0.223 0.000 2.186 173 F HA -0.090 4.439 4.527 0.002 0.000 0.299 173 F C 2.372 178.048 175.800 -0.207 0.000 1.090 173 F CA 1.552 59.370 58.000 -0.303 0.000 1.307 173 F CB -0.810 38.181 39.000 -0.014 0.000 1.019 173 F HN -0.082 nan 8.300 nan 0.000 0.489 174 K N 0.718 121.172 120.400 0.089 0.000 2.103 174 K HA -0.109 4.213 4.320 0.003 0.000 0.204 174 K C 2.170 178.749 176.600 -0.034 0.000 1.052 174 K CA 1.014 57.330 56.287 0.048 0.000 0.945 174 K CB -0.240 32.314 32.500 0.089 0.000 0.722 174 K HN 0.077 nan 8.250 nan 0.000 0.443 175 R N -0.280 120.169 120.500 -0.085 0.000 2.075 175 R HA -0.038 4.304 4.340 0.003 0.000 0.232 175 R C 1.704 177.915 176.300 -0.148 0.000 1.126 175 R CA 1.149 57.190 56.100 -0.098 0.000 0.963 175 R CB -0.103 30.147 30.300 -0.084 0.000 0.858 175 R HN 0.138 nan 8.270 nan 0.000 0.435 176 L N -0.227 120.828 121.223 -0.280 0.000 2.131 176 L HA -0.005 4.336 4.340 0.003 0.000 0.206 176 L C 0.590 177.358 176.870 -0.169 0.000 1.087 176 L CA 0.844 55.514 54.840 -0.283 0.000 0.767 176 L CB -0.142 41.603 42.059 -0.524 0.000 0.917 176 L HN 0.287 nan 8.230 nan 0.000 0.441 177 c N 0.284 118.809 118.600 -0.126 0.000 3.002 177 c HA 0.275 4.847 4.570 0.003 0.000 0.248 177 c C -1.011 173.080 174.090 0.001 0.000 1.153 177 c CA -0.782 55.530 56.329 -0.028 0.000 1.502 177 c CB 0.856 43.384 42.510 0.029 0.000 1.805 177 c HN 0.139 nan 8.230 nan 0.000 0.450 178 P HA -0.100 nan 4.420 nan 0.000 0.218 178 P C 0.698 177.989 177.300 -0.015 0.000 1.148 178 P CA 1.508 64.601 63.100 -0.011 0.000 0.822 178 P CB 0.207 31.898 31.700 -0.015 0.000 0.784 179 D N -1.188 119.215 120.400 0.005 0.000 2.324 179 D HA 0.211 4.853 4.640 0.003 0.000 0.235 179 D C 0.469 176.787 176.300 0.031 0.000 1.095 179 D CA 0.298 54.302 54.000 0.007 0.000 0.871 179 D CB -0.274 40.545 40.800 0.032 0.000 0.906 179 D HN 0.101 nan 8.370 nan 0.000 0.522 180 A N -0.169 122.677 122.820 0.043 0.000 2.401 180 A HA 0.547 4.869 4.320 0.003 0.000 0.310 180 A C -0.684 176.945 177.584 0.075 0.000 1.075 180 A CA -0.685 51.424 52.037 0.119 0.000 0.746 180 A CB 0.850 19.960 19.000 0.183 0.000 1.277 180 A HN -0.053 nan 8.150 nan 0.000 0.425 181 F N 1.726 121.695 119.950 0.032 0.000 2.578 181 F HA 0.116 4.645 4.527 0.003 0.000 0.381 181 F C 1.868 177.681 175.800 0.022 0.000 1.069 181 F CA 1.342 59.340 58.000 -0.003 0.000 1.231 181 F CB 0.897 39.867 39.000 -0.049 0.000 1.086 181 F HN 0.652 nan 8.300 nan 0.000 0.564 182 S N 2.877 118.697 115.700 0.200 0.000 2.483 182 S HA 0.140 4.611 4.470 0.003 0.000 0.221 182 S C -0.334 174.448 174.600 0.302 0.000 1.030 182 S CA 0.142 58.484 58.200 0.237 0.000 0.925 182 S CB -0.185 63.200 63.200 0.308 0.000 0.795 182 S HN 0.607 nan 8.310 nan 0.000 0.511 183 Y N -2.416 117.956 120.300 0.121 0.000 2.670 183 Y HA 0.702 5.253 4.550 0.003 0.000 0.334 183 Y C 0.656 176.646 175.900 0.151 0.000 1.185 183 Y CA -1.694 56.471 58.100 0.110 0.000 1.053 183 Y CB 0.620 39.152 38.460 0.120 0.000 1.298 183 Y HN -0.243 nan 8.280 nan 0.000 0.459 184 V N 1.304 121.243 119.914 0.041 0.000 2.278 184 V HA -0.302 3.820 4.120 0.003 0.000 0.251 184 V C 1.698 177.681 176.094 -0.185 0.000 1.062 184 V CA 2.553 64.818 62.300 -0.057 0.000 1.038 184 V CB -0.649 31.185 31.823 0.019 0.000 0.646 184 V HN 0.798 nan 8.190 nan 0.000 0.447 185 L N 0.135 121.124 121.223 -0.391 0.000 2.728 185 L HA 0.228 4.569 4.340 0.003 0.000 0.235 185 L C 0.547 177.009 176.870 -0.680 0.000 1.197 185 L CA -0.329 54.307 54.840 -0.340 0.000 0.992 185 L CB -0.321 41.721 42.059 -0.028 0.000 1.263 185 L HN 0.295 nan 8.230 nan 0.000 0.484 186 D N 2.018 121.751 120.400 -1.112 0.000 2.419 186 D HA -0.083 4.559 4.640 0.003 0.000 0.236 186 D C 0.354 176.469 176.300 -0.308 0.000 1.165 186 D CA 0.148 53.683 54.000 -0.774 0.000 0.882 186 D CB 0.824 41.349 40.800 -0.457 0.000 1.201 186 D HN -0.033 nan 8.370 nan 0.000 0.443 187 K N 3.394 123.684 120.400 -0.184 0.000 2.419 187 K HA 0.103 4.424 4.320 0.003 0.000 0.282 187 K C -2.235 174.174 176.600 -0.318 0.000 1.056 187 K CA -1.060 55.136 56.287 -0.152 0.000 1.035 187 K CB 0.187 32.639 32.500 -0.081 0.000 0.921 187 K HN 0.207 nan 8.250 nan 0.000 0.472 188 P HA -0.105 nan 4.420 nan 0.000 0.261 188 P C -0.465 176.635 177.300 -0.334 0.000 1.165 188 P CA 0.486 63.423 63.100 -0.272 0.000 0.759 188 P CB 0.488 32.211 31.700 0.038 0.000 0.772 189 T N -1.546 112.714 114.554 -0.491 0.000 3.252 189 T HA 0.143 4.495 4.350 0.003 0.000 0.286 189 T C 0.381 175.085 174.700 0.007 0.000 1.013 189 T CA -0.387 61.574 62.100 -0.232 0.000 0.914 189 T CB -0.628 68.063 68.868 -0.294 0.000 1.131 189 T HN 0.159 nan 8.240 nan 0.000 0.529 190 T N 2.553 117.177 114.554 0.116 0.000 2.919 190 T HA 0.430 4.782 4.350 0.003 0.000 0.302 190 T C 0.003 174.739 174.700 0.060 0.000 1.031 190 T CA -0.160 62.035 62.100 0.159 0.000 1.127 190 T CB 1.103 70.082 68.868 0.185 0.000 0.952 190 T HN 0.164 nan 8.240 nan 0.000 0.540 191 V N 3.809 123.741 119.914 0.029 0.000 2.417 191 V HA 0.319 4.441 4.120 0.003 0.000 0.291 191 V C 0.427 176.522 176.094 0.003 0.000 1.024 191 V CA -0.828 61.471 62.300 -0.002 0.000 0.861 191 V CB 1.879 33.680 31.823 -0.037 0.000 0.985 191 V HN 0.958 nan 8.190 nan 0.000 0.436 192 T N 4.409 118.971 114.554 0.014 0.000 2.749 192 T HA 0.384 4.736 4.350 0.003 0.000 0.295 192 T C -0.136 174.579 174.700 0.025 0.000 0.936 192 T CA -0.121 61.994 62.100 0.025 0.000 1.060 192 T CB 0.376 69.258 68.868 0.024 0.000 0.904 192 T HN 0.732 nan 8.240 nan 0.000 0.500 193 c N 5.048 123.676 118.600 0.046 0.000 2.595 193 c HA 0.607 5.179 4.570 0.003 0.000 0.338 193 c C -2.215 171.898 174.090 0.038 0.000 1.219 193 c CA -1.868 54.490 56.329 0.048 0.000 1.811 193 c CB 1.509 44.086 42.510 0.112 0.000 2.313 193 c HN 0.588 nan 8.230 nan 0.000 0.499 194 P HA 0.179 nan 4.420 nan 0.000 0.269 194 P C -0.029 177.276 177.300 0.008 0.000 1.209 194 P CA 0.521 63.619 63.100 -0.004 0.000 0.776 194 P CB 0.324 32.004 31.700 -0.033 0.000 0.876 195 G N 1.005 109.815 108.800 0.016 0.000 2.414 195 G HA2 0.207 4.169 3.960 0.003 0.000 0.236 195 G HA3 0.207 4.169 3.960 0.003 0.000 0.236 195 G C 0.155 175.059 174.900 0.007 0.000 1.293 195 G CA 0.020 45.138 45.100 0.031 0.000 0.869 195 G HN 0.552 nan 8.290 nan 0.000 0.556 196 S N -0.205 115.510 115.700 0.025 0.000 3.586 196 S HA -0.192 4.279 4.470 0.003 0.000 0.309 196 S C 1.041 175.576 174.600 -0.108 0.000 1.195 196 S CA 0.725 58.917 58.200 -0.013 0.000 0.895 196 S CB -1.714 61.476 63.200 -0.017 0.000 0.983 196 S HN 0.959 nan 8.310 nan 0.000 0.563 197 S N 2.091 117.689 115.700 -0.171 0.000 2.600 197 S HA 0.410 4.882 4.470 0.003 0.000 0.265 197 S C 0.593 174.761 174.600 -0.720 0.000 1.325 197 S CA -0.653 57.288 58.200 -0.432 0.000 1.002 197 S CB 0.426 63.304 63.200 -0.538 0.000 0.921 197 S HN 0.478 nan 8.310 nan 0.000 0.554 198 N N -0.155 118.042 118.700 -0.839 0.000 2.432 198 N HA 0.582 5.324 4.740 0.003 0.000 0.292 198 N C -1.446 173.380 175.510 -1.140 0.000 1.193 198 N CA -0.268 52.297 53.050 -0.808 0.000 0.878 198 N CB 1.205 39.437 38.487 -0.424 0.000 1.252 198 N HN 0.531 nan 8.380 nan 0.000 0.520 199 Y N -0.666 119.296 120.300 -0.563 0.000 2.655 199 Y HA 0.472 5.023 4.550 0.002 0.000 0.336 199 Y C -0.123 175.657 175.900 -0.201 0.000 1.154 199 Y CA -1.046 56.828 58.100 -0.376 0.000 1.055 199 Y CB 1.868 40.093 38.460 -0.391 0.000 1.295 199 Y HN 0.279 nan 8.280 nan 0.000 0.465 200 R N 1.090 121.689 120.500 0.166 0.000 2.514 200 R HA 0.753 5.094 4.340 0.003 0.000 0.296 200 R C -2.411 173.960 176.300 0.118 0.000 1.012 200 R CA -0.576 55.581 56.100 0.094 0.000 0.897 200 R CB 1.559 31.877 30.300 0.030 0.000 1.184 200 R HN 0.574 nan 8.270 nan 0.000 0.440 201 V N 3.835 123.736 119.914 -0.022 0.000 2.370 201 V HA 0.395 4.517 4.120 0.003 0.000 0.279 201 V C -0.285 175.607 176.094 -0.337 0.000 1.029 201 V CA -0.381 61.803 62.300 -0.193 0.000 0.870 201 V CB 1.759 33.350 31.823 -0.386 0.000 0.984 201 V HN 0.803 nan 8.190 nan 0.000 0.451 202 T N 5.750 120.152 114.554 -0.253 0.000 2.786 202 T HA 0.582 4.934 4.350 0.003 0.000 0.283 202 T C -0.550 174.038 174.700 -0.187 0.000 0.992 202 T CA -0.234 61.722 62.100 -0.240 0.000 0.954 202 T CB 0.551 69.388 68.868 -0.053 0.000 0.934 202 T HN 0.238 nan 8.240 nan 0.000 0.440 203 F N 1.150 121.129 119.950 0.048 0.000 2.427 203 F HA 0.334 4.863 4.527 0.002 0.000 0.352 203 F C 1.241 177.071 175.800 0.050 0.000 1.100 203 F CA -1.519 56.507 58.000 0.042 0.000 1.191 203 F CB -0.084 38.930 39.000 0.024 0.000 1.128 203 F HN 0.702 nan 8.300 nan 0.000 0.533 204 c N 3.815 122.568 118.600 0.255 0.000 4.067 204 c HA -0.139 4.433 4.570 0.003 0.000 0.305 204 c C -0.627 173.542 174.090 0.131 0.000 1.305 204 c CA -0.532 55.902 56.329 0.175 0.000 2.111 204 c CB -2.262 40.337 42.510 0.147 0.000 1.339 204 c HN 0.718 nan 8.230 nan 0.000 0.668 205 P HA -0.108 nan 4.420 nan 0.000 0.219 205 P C 0.838 178.184 177.300 0.077 0.000 1.146 205 P CA 2.510 65.663 63.100 0.088 0.000 0.808 205 P CB -0.119 31.637 31.700 0.092 0.000 0.779 206 T N -2.869 111.736 114.554 0.085 0.000 3.326 206 T HA 0.717 5.069 4.350 0.003 0.000 0.274 206 T C 0.079 174.819 174.700 0.067 0.000 1.608 206 T CA -0.720 61.421 62.100 0.069 0.000 1.433 206 T CB -0.204 68.704 68.868 0.067 0.000 1.034 206 T HN 0.094 nan 8.240 nan 0.000 0.694 207 A N 0.000 122.858 122.820 0.064 0.000 2.254 207 A HA 0.000 4.322 4.320 0.003 0.000 0.244 207 A CA 0.000 52.072 52.037 0.059 0.000 0.836 207 A CB 0.000 19.041 19.000 0.069 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486