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 3kiy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.916 176.300 -0.639 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 K N 0.941 120.927 120.400 -0.690 0.000 2.508 2 K HA 0.500 4.820 4.320 -0.000 0.000 0.273 2 K C 0.718 176.832 176.600 -0.811 0.000 0.964 2 K CA 0.662 56.277 56.287 -1.120 0.000 0.948 2 K CB 0.287 32.438 32.500 -0.582 0.000 0.917 2 K HN 0.898 nan 8.250 nan 0.000 0.512 3 G N 0.676 109.061 108.800 -0.692 0.000 2.498 3 G HA2 0.449 4.409 3.960 -0.000 0.000 0.301 3 G HA3 0.449 4.409 3.960 -0.000 0.000 0.301 3 G C -1.799 173.146 174.900 0.075 0.000 1.577 3 G CA -0.738 44.284 45.100 -0.130 0.000 0.868 3 G HN 0.558 nan 8.290 nan 0.000 0.599 4 I N 0.860 121.536 120.570 0.177 0.000 3.102 4 I HA 0.645 4.815 4.170 -0.000 0.000 0.310 4 I C -0.954 175.287 176.117 0.206 0.000 1.246 4 I CA -1.456 59.968 61.300 0.206 0.000 0.979 4 I CB 2.114 40.246 38.000 0.219 0.000 1.267 4 I HN 0.511 nan 8.210 nan 0.000 0.451 5 L N 3.519 124.900 121.223 0.263 0.000 2.431 5 L HA 0.828 5.168 4.340 -0.000 0.000 0.260 5 L C 0.521 177.532 176.870 0.235 0.000 1.098 5 L CA -0.227 54.742 54.840 0.216 0.000 0.800 5 L CB 1.135 43.394 42.059 0.333 0.000 1.210 5 L HN 0.834 nan 8.230 nan 0.000 0.465 6 G N -0.497 108.176 108.800 -0.212 0.000 2.588 6 G HA2 0.496 4.456 3.960 -0.000 0.000 0.281 6 G HA3 0.496 4.456 3.960 -0.000 0.000 0.281 6 G C -1.810 172.804 174.900 -0.475 0.000 1.223 6 G CA -0.096 44.885 45.100 -0.199 0.000 0.871 6 G HN 0.568 nan 8.290 nan 0.000 0.492 7 V N -0.321 119.482 119.914 -0.185 0.000 2.915 7 V HA 0.582 4.702 4.120 -0.000 0.000 0.282 7 V C -1.118 174.938 176.094 -0.064 0.000 1.445 7 V CA -0.787 61.416 62.300 -0.161 0.000 0.953 7 V CB 1.759 33.479 31.823 -0.172 0.000 1.140 7 V HN 0.986 nan 8.190 nan 0.000 0.440 8 K N 4.054 124.415 120.400 -0.065 0.000 2.402 8 K HA 0.320 4.640 4.320 -0.000 0.000 0.285 8 K C 0.793 177.376 176.600 -0.028 0.000 1.054 8 K CA 0.695 56.956 56.287 -0.044 0.000 1.001 8 K CB 1.386 33.856 32.500 -0.050 0.000 0.946 8 K HN 1.051 nan 8.250 nan 0.000 0.473 9 V N 1.915 121.820 119.914 -0.015 0.000 3.307 9 V HA 0.387 4.507 4.120 -0.000 0.000 0.253 9 V C 0.539 176.626 176.094 -0.012 0.000 1.149 9 V CA 1.161 63.458 62.300 -0.005 0.000 1.112 9 V CB -0.452 31.377 31.823 0.009 0.000 0.777 9 V HN 0.977 nan 8.190 nan 0.000 0.464 10 G N 0.572 109.360 108.800 -0.019 0.000 2.340 10 G HA2 0.294 4.254 3.960 -0.000 0.000 0.527 10 G HA3 0.294 4.254 3.960 -0.000 0.000 0.527 10 G C -1.050 173.834 174.900 -0.027 0.000 1.381 10 G CA -0.401 44.685 45.100 -0.023 0.000 1.001 10 G HN 1.227 nan 8.290 nan 0.000 0.626 11 M N -0.641 118.940 119.600 -0.032 0.000 2.619 11 M HA 0.945 5.425 4.480 -0.000 0.000 0.297 11 M C -0.196 176.078 176.300 -0.043 0.000 1.229 11 M CA -0.359 54.918 55.300 -0.038 0.000 0.860 11 M CB 2.545 35.120 32.600 -0.041 0.000 1.741 11 M HN 1.736 nan 8.290 nan 0.000 0.462 12 T N -0.741 113.780 114.554 -0.054 0.000 2.769 12 T HA 0.663 5.013 4.350 -0.000 0.000 0.306 12 T C -1.388 173.254 174.700 -0.096 0.000 1.400 12 T CA -1.140 60.919 62.100 -0.069 0.000 1.007 12 T CB 1.883 70.713 68.868 -0.063 0.000 1.392 12 T HN 1.126 nan 8.240 nan 0.000 0.500 13 R N 1.413 121.830 120.500 -0.138 0.000 2.598 13 R HA 0.891 5.231 4.340 -0.000 0.000 0.279 13 R C 0.123 176.254 176.300 -0.282 0.000 0.984 13 R CA -0.979 55.001 56.100 -0.200 0.000 0.999 13 R CB 1.161 31.320 30.300 -0.236 0.000 1.114 13 R HN 0.913 nan 8.270 nan 0.000 0.493 14 I N -1.959 118.423 120.570 -0.313 0.000 3.322 14 I HA 0.630 4.800 4.170 -0.000 0.000 0.313 14 I C -1.491 174.372 176.117 -0.424 0.000 1.129 14 I CA -1.496 59.614 61.300 -0.316 0.000 0.963 14 I CB 2.112 40.044 38.000 -0.113 0.000 1.273 14 I HN 0.475 nan 8.210 nan 0.000 0.473 15 F N 1.140 121.089 119.950 -0.001 0.000 2.522 15 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 15 F C 0.040 175.840 175.800 -0.001 0.000 1.077 15 F CA -0.552 57.448 58.000 -0.001 0.000 0.944 15 F CB 1.763 40.763 39.000 -0.000 0.000 1.175 15 F HN 0.436 nan 8.300 nan 0.000 0.468 16 R N 1.814 122.443 120.500 0.215 0.000 2.548 16 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 16 R C -0.427 175.926 176.300 0.089 0.000 1.061 16 R CA -0.266 55.903 56.100 0.114 0.000 0.915 16 R CB 1.415 31.755 30.300 0.067 0.000 1.210 16 R HN 0.781 nan 8.270 nan 0.000 0.442 17 D N 1.233 121.668 120.400 0.059 0.000 4.543 17 D HA -0.265 4.375 4.640 -0.000 0.000 0.195 17 D C -0.698 175.621 176.300 0.031 0.000 0.625 17 D CA 2.322 56.343 54.000 0.036 0.000 1.383 17 D CB -0.498 40.322 40.800 0.033 0.000 0.867 17 D HN 0.670 nan 8.370 nan 0.000 0.458 18 D N -0.044 120.381 120.400 0.042 0.000 3.118 18 D HA 0.361 5.001 4.640 -0.000 0.000 0.259 18 D C -1.091 175.247 176.300 0.064 0.000 1.292 18 D CA -0.027 53.988 54.000 0.026 0.000 0.784 18 D CB 0.145 40.945 40.800 -0.001 0.000 1.413 18 D HN 0.579 nan 8.370 nan 0.000 0.583 19 R N -0.671 119.919 120.500 0.150 0.000 3.964 19 R HA 0.620 4.960 4.340 -0.000 0.000 0.244 19 R C -1.430 175.047 176.300 0.294 0.000 1.004 19 R CA -0.986 55.229 56.100 0.192 0.000 1.148 19 R CB -0.080 30.280 30.300 0.099 0.000 1.234 19 R HN 0.003 nan 8.270 nan 0.000 0.567 20 A N 2.211 125.211 122.820 0.300 0.000 2.477 20 A HA 0.504 4.824 4.320 -0.000 0.000 0.246 20 A C 0.399 177.956 177.584 -0.045 0.000 1.078 20 A CA -0.066 51.966 52.037 -0.008 0.000 0.770 20 A CB 0.481 19.408 19.000 -0.121 0.000 1.011 20 A HN 1.014 nan 8.150 nan 0.000 0.494 21 V N 0.924 120.767 119.914 -0.118 0.000 2.483 21 V HA 0.617 4.737 4.120 -0.000 0.000 0.297 21 V C -2.762 173.270 176.094 -0.104 0.000 1.027 21 V CA -2.385 59.871 62.300 -0.073 0.000 0.855 21 V CB 1.664 33.463 31.823 -0.040 0.000 0.995 21 V HN 0.765 nan 8.190 nan 0.000 0.424 22 P HA 0.316 nan 4.420 nan 0.000 0.276 22 P C -0.407 176.853 177.300 -0.067 0.000 1.253 22 P CA 0.129 63.181 63.100 -0.080 0.000 0.766 22 P CB 1.574 33.238 31.700 -0.060 0.000 0.845 23 V N 0.524 120.396 119.914 -0.070 0.000 2.735 23 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 23 V C -0.303 175.760 176.094 -0.051 0.000 1.061 23 V CA -0.680 61.586 62.300 -0.057 0.000 0.913 23 V CB 1.788 33.578 31.823 -0.055 0.000 1.005 23 V HN 0.513 nan 8.190 nan 0.000 0.428 24 T N 3.430 117.956 114.554 -0.047 0.000 2.794 24 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 24 T C -0.510 174.168 174.700 -0.035 0.000 0.987 24 T CA -0.281 61.794 62.100 -0.042 0.000 0.993 24 T CB 1.132 69.973 68.868 -0.044 0.000 0.939 24 T HN 0.831 nan 8.240 nan 0.000 0.449 25 V N 7.306 127.204 119.914 -0.027 0.000 2.498 25 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 25 V C 0.211 176.299 176.094 -0.009 0.000 1.048 25 V CA -0.462 61.829 62.300 -0.015 0.000 0.967 25 V CB 0.852 32.670 31.823 -0.009 0.000 0.988 25 V HN 0.772 nan 8.190 nan 0.000 0.473 26 I N 4.997 125.568 120.570 0.002 0.000 2.569 26 I HA 0.406 4.576 4.170 -0.000 0.000 0.296 26 I C -0.852 175.298 176.117 0.053 0.000 1.028 26 I CA -0.921 60.387 61.300 0.014 0.000 1.082 26 I CB 2.153 40.156 38.000 0.005 0.000 1.264 26 I HN 0.380 nan 8.210 nan 0.000 0.429 27 L N 5.360 126.632 121.223 0.082 0.000 2.257 27 L HA 0.547 4.887 4.340 -0.000 0.000 0.290 27 L C 0.295 177.317 176.870 0.252 0.000 1.044 27 L CA 0.051 54.981 54.840 0.151 0.000 0.810 27 L CB 1.137 43.304 42.059 0.180 0.000 1.193 27 L HN 0.709 nan 8.230 nan 0.000 0.425 28 A N 4.895 127.845 122.820 0.217 0.000 3.249 28 A HA 0.605 4.924 4.320 -0.000 0.000 0.297 28 A C 0.751 178.434 177.584 0.164 0.000 1.302 28 A CA -0.072 52.122 52.037 0.262 0.000 1.074 28 A CB -0.954 18.167 19.000 0.201 0.000 1.132 28 A HN 0.824 nan 8.150 nan 0.000 0.575 29 G N 1.251 110.119 108.800 0.113 0.000 2.568 29 G HA2 0.341 4.301 3.960 -0.000 0.000 0.231 29 G HA3 0.341 4.301 3.960 -0.000 0.000 0.231 29 G C -2.630 172.054 174.900 -0.360 0.000 1.261 29 G CA -0.619 44.287 45.100 -0.324 0.000 0.855 29 G HN 0.362 nan 8.290 nan 0.000 0.576 30 P HA 0.138 nan 4.420 nan 0.000 0.263 30 P C -0.375 176.789 177.300 -0.226 0.000 1.195 30 P CA 0.035 63.026 63.100 -0.182 0.000 0.762 30 P CB 0.509 32.126 31.700 -0.139 0.000 0.799 31 C N 7.231 126.462 119.300 -0.115 0.000 2.258 31 C HA 0.294 4.754 4.460 -0.000 0.000 0.321 31 C C -2.180 172.777 174.990 -0.055 0.000 1.168 31 C CA -1.819 57.156 59.018 -0.070 0.000 1.531 31 C CB 0.344 28.106 27.740 0.037 0.000 2.095 31 C HN 0.484 nan 8.230 nan 0.000 0.449 32 P HA -0.023 nan 4.420 nan 0.000 0.264 32 P C 0.343 177.590 177.300 -0.088 0.000 1.236 32 P CA 0.404 63.464 63.100 -0.067 0.000 0.811 32 P CB 0.428 32.098 31.700 -0.049 0.000 0.840 33 V N 6.220 126.054 119.914 -0.133 0.000 2.358 33 V HA -0.068 4.052 4.120 -0.000 0.000 0.234 33 V C 1.408 177.303 176.094 -0.332 0.000 1.239 33 V CA 0.722 62.894 62.300 -0.214 0.000 1.343 33 V CB -0.687 30.980 31.823 -0.261 0.000 1.377 33 V HN 0.394 nan 8.190 nan 0.000 0.487 34 V N 5.438 125.221 119.914 -0.218 0.000 3.186 34 V HA 0.052 4.172 4.120 -0.000 0.000 0.270 34 V C 0.670 176.593 176.094 -0.284 0.000 1.149 34 V CA 1.997 64.187 62.300 -0.182 0.000 1.160 34 V CB -0.759 31.045 31.823 -0.032 0.000 0.758 34 V HN 1.016 nan 8.190 nan 0.000 0.516 35 Q N -0.226 119.311 119.800 -0.438 0.000 2.766 35 Q HA 0.312 4.652 4.340 -0.000 0.000 0.240 35 Q C -1.317 174.527 176.000 -0.259 0.000 0.993 35 Q CA -0.600 55.003 55.803 -0.334 0.000 1.006 35 Q CB 1.093 29.833 28.738 0.003 0.000 1.804 35 Q HN 0.497 nan 8.270 nan 0.000 0.464 36 R N 1.952 122.345 120.500 -0.179 0.000 2.589 36 R HA 0.565 4.905 4.340 -0.000 0.000 0.293 36 R C -0.730 175.518 176.300 -0.087 0.000 0.963 36 R CA -0.804 55.215 56.100 -0.135 0.000 0.905 36 R CB 1.347 31.575 30.300 -0.120 0.000 1.144 36 R HN 0.321 nan 8.270 nan 0.000 0.459 37 R N 1.953 122.347 120.500 -0.177 0.000 2.239 37 R HA 0.178 4.518 4.340 -0.000 0.000 0.332 37 R C -0.052 176.064 176.300 -0.306 0.000 0.988 37 R CA -0.392 55.530 56.100 -0.296 0.000 0.859 37 R CB 1.230 31.156 30.300 -0.623 0.000 1.148 37 R HN 0.790 nan 8.270 nan 0.000 0.482 38 T N -0.679 113.770 114.554 -0.175 0.000 2.788 38 T HA 0.297 4.647 4.350 -0.000 0.000 0.280 38 T C -1.544 173.082 174.700 -0.125 0.000 0.984 38 T CA -1.296 60.732 62.100 -0.120 0.000 0.972 38 T CB 1.448 70.286 68.868 -0.050 0.000 1.039 38 T HN 0.276 nan 8.240 nan 0.000 0.530 39 P HA 0.243 nan 4.420 nan 0.000 0.261 39 P C 0.515 177.819 177.300 0.007 0.000 1.268 39 P CA 0.173 63.264 63.100 -0.014 0.000 0.833 39 P CB 0.297 31.999 31.700 0.003 0.000 1.231 40 E N 0.914 121.111 120.200 -0.005 0.000 2.166 40 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 40 E C 1.860 178.468 176.600 0.013 0.000 0.967 40 E CA 0.756 57.160 56.400 0.007 0.000 0.840 40 E CB 0.092 29.794 29.700 0.003 0.000 0.795 40 E HN 0.341 nan 8.360 nan 0.000 0.470 41 K N -0.507 119.897 120.400 0.008 0.000 2.380 41 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 41 K C 0.594 177.215 176.600 0.034 0.000 1.070 41 K CA 0.351 56.650 56.287 0.020 0.000 1.040 41 K CB 0.750 33.262 32.500 0.020 0.000 0.903 41 K HN -0.121 nan 8.250 nan 0.000 0.549 42 D N 0.481 120.894 120.400 0.023 0.000 2.469 42 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 42 D C 0.841 177.262 176.300 0.202 0.000 1.087 42 D CA 1.052 55.103 54.000 0.085 0.000 0.876 42 D CB 1.280 42.041 40.800 -0.065 0.000 1.160 42 D HN 0.393 nan 8.370 nan 0.000 0.497 43 G N 1.447 110.315 108.800 0.113 0.000 2.141 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.242 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.242 43 G C 0.545 175.604 174.900 0.264 0.000 0.982 43 G CA 0.940 46.139 45.100 0.165 0.000 0.662 43 G HN 0.458 nan 8.290 nan 0.000 0.527 44 Y N -3.432 116.880 120.300 0.021 0.000 2.532 44 Y HA 0.464 5.014 4.550 -0.000 0.000 0.282 44 Y C 0.666 176.582 175.900 0.027 0.000 1.013 44 Y CA 0.239 58.353 58.100 0.023 0.000 1.159 44 Y CB -0.247 38.227 38.460 0.023 0.000 1.393 44 Y HN 0.739 nan 8.280 nan 0.000 0.580 45 T N 1.587 115.970 114.554 -0.285 0.000 0.957 45 T HA 0.303 4.653 4.350 -0.000 0.000 0.730 45 T C -0.462 174.163 174.700 -0.125 0.000 0.983 45 T CA 0.828 62.823 62.100 -0.176 0.000 3.858 45 T CB -1.540 67.311 68.868 -0.030 0.000 2.186 45 T HN 1.614 nan 8.240 nan 0.000 0.390 46 A N 2.581 125.293 122.820 -0.181 0.000 2.586 46 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 46 A C -0.916 176.627 177.584 -0.068 0.000 1.040 46 A CA -0.202 51.817 52.037 -0.031 0.000 0.701 46 A CB 1.409 20.474 19.000 0.110 0.000 1.277 46 A HN 1.585 nan 8.150 nan 0.000 0.413 47 V N 1.500 121.409 119.914 -0.008 0.000 2.630 47 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 47 V C -0.082 176.009 176.094 -0.005 0.000 1.046 47 V CA -0.261 61.997 62.300 -0.070 0.000 0.934 47 V CB 1.575 33.296 31.823 -0.170 0.000 1.003 47 V HN 1.090 nan 8.190 nan 0.000 0.451 48 Q N 5.762 125.534 119.800 -0.047 0.000 2.331 48 Q HA 0.727 5.067 4.340 -0.000 0.000 0.267 48 Q C -1.850 174.128 176.000 -0.036 0.000 1.006 48 Q CA -0.784 55.014 55.803 -0.008 0.000 0.818 48 Q CB 1.702 30.438 28.738 -0.004 0.000 1.276 48 Q HN 0.810 nan 8.270 nan 0.000 0.450 49 L N 1.297 122.529 121.223 0.015 0.000 2.470 49 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 49 L C 0.181 177.086 176.870 0.059 0.000 0.964 49 L CA -1.189 53.657 54.840 0.011 0.000 0.839 49 L CB 1.582 43.655 42.059 0.023 0.000 1.276 49 L HN 0.621 nan 8.230 nan 0.000 0.403 50 G N 0.391 109.217 108.800 0.042 0.000 2.606 50 G HA2 0.369 4.329 3.960 -0.000 0.000 0.252 50 G HA3 0.369 4.329 3.960 -0.000 0.000 0.252 50 G C -0.673 174.302 174.900 0.124 0.000 1.206 50 G CA 0.033 45.181 45.100 0.080 0.000 0.861 50 G HN 0.665 nan 8.290 nan 0.000 0.561 51 F N 0.325 120.283 119.950 0.013 0.000 1.997 51 F HA 0.465 4.992 4.527 -0.000 0.000 0.217 51 F C 0.658 176.466 175.800 0.013 0.000 1.228 51 F CA -0.622 57.387 58.000 0.015 0.000 1.297 51 F CB -0.381 38.630 39.000 0.019 0.000 1.821 51 F HN 0.285 nan 8.300 nan 0.000 0.270 52 L N 3.925 125.541 121.223 0.655 0.000 2.737 52 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 52 L C -1.836 175.103 176.870 0.115 0.000 1.179 52 L CA -1.049 54.016 54.840 0.375 0.000 0.970 52 L CB -0.708 41.546 42.059 0.326 0.000 1.268 52 L HN 0.178 nan 8.230 nan 0.000 0.485 53 P HA -0.267 nan 4.420 nan 0.000 0.245 53 P C -0.089 177.220 177.300 0.015 0.000 1.163 53 P CA 1.356 64.453 63.100 -0.005 0.000 1.148 53 P CB -0.050 31.646 31.700 -0.007 0.000 0.639 54 Q N 0.364 120.171 119.800 0.013 0.000 3.224 54 Q HA -0.043 4.297 4.340 -0.000 0.000 0.193 54 Q C -0.435 175.579 176.000 0.023 0.000 1.212 54 Q CA 0.454 56.266 55.803 0.016 0.000 1.333 54 Q CB -0.247 28.498 28.738 0.012 0.000 1.455 54 Q HN 0.416 nan 8.270 nan 0.000 0.723 55 N N -1.215 117.496 118.700 0.020 0.000 6.971 55 N HA 0.043 4.783 4.740 -0.000 0.000 0.105 55 N C -2.961 172.559 175.510 0.017 0.000 0.941 55 N CA -0.669 52.393 53.050 0.021 0.000 1.212 55 N CB 0.781 39.282 38.487 0.024 0.000 1.350 55 N HN 0.385 nan 8.380 nan 0.000 1.277 56 P HA -0.011 nan 4.420 nan 0.000 0.248 56 P C -0.027 177.281 177.300 0.013 0.000 1.550 56 P CA 0.436 63.544 63.100 0.012 0.000 1.252 56 P CB -0.126 31.581 31.700 0.011 0.000 1.869 57 K N 1.786 122.194 120.400 0.014 0.000 2.884 57 K HA -0.251 4.069 4.320 -0.000 0.000 0.247 57 K C 0.185 176.794 176.600 0.014 0.000 0.951 57 K CA 0.782 57.078 56.287 0.014 0.000 0.706 57 K CB -1.453 31.054 32.500 0.012 0.000 1.240 57 K HN 0.342 nan 8.250 nan 0.000 0.484 58 R N -0.447 120.062 120.500 0.015 0.000 3.385 58 R HA 0.053 4.393 4.340 -0.000 0.000 0.236 58 R C 1.619 177.929 176.300 0.017 0.000 1.663 58 R CA 0.387 56.496 56.100 0.015 0.000 1.444 58 R CB 0.050 30.359 30.300 0.015 0.000 1.218 58 R HN 0.188 nan 8.270 nan 0.000 0.575 59 V N 1.265 121.190 119.914 0.018 0.000 2.283 59 V HA -0.210 3.910 4.120 -0.000 0.000 0.239 59 V C 1.229 177.334 176.094 0.017 0.000 1.035 59 V CA 2.524 64.836 62.300 0.020 0.000 1.018 59 V CB -0.156 31.680 31.823 0.023 0.000 0.658 59 V HN 0.832 nan 8.190 nan 0.000 0.459 60 N N -0.052 118.657 118.700 0.016 0.000 1.631 60 N HA -0.355 4.385 4.740 -0.000 0.000 0.211 60 N C 1.216 176.734 175.510 0.013 0.000 1.018 60 N CA 2.488 55.546 53.050 0.013 0.000 4.261 60 N CB -1.355 37.139 38.487 0.012 0.000 0.669 60 N HN 0.538 nan 8.380 nan 0.000 0.246 61 R N -0.424 120.084 120.500 0.014 0.000 2.688 61 R HA 0.308 4.648 4.340 -0.000 0.000 0.236 61 R C -1.797 174.513 176.300 0.016 0.000 0.981 61 R CA 0.405 56.513 56.100 0.013 0.000 1.139 61 R CB 0.351 30.656 30.300 0.009 0.000 1.677 61 R HN 0.413 nan 8.270 nan 0.000 0.554 62 P HA 0.030 nan 4.420 nan 0.000 0.255 62 P C 0.824 178.144 177.300 0.035 0.000 1.427 62 P CA 0.140 63.256 63.100 0.026 0.000 0.863 62 P CB 0.161 31.877 31.700 0.027 0.000 1.444 63 L N 0.269 121.511 121.223 0.031 0.000 2.450 63 L HA -0.098 4.242 4.340 -0.000 0.000 0.225 63 L C 1.396 178.297 176.870 0.051 0.000 1.145 63 L CA 0.660 55.522 54.840 0.036 0.000 0.801 63 L CB -0.470 41.606 42.059 0.028 0.000 0.924 63 L HN 0.034 nan 8.230 nan 0.000 0.447 64 K N 1.589 122.021 120.400 0.054 0.000 2.149 64 K HA -0.169 4.151 4.320 -0.000 0.000 0.244 64 K C 0.679 177.355 176.600 0.126 0.000 1.369 64 K CA 0.791 57.129 56.287 0.085 0.000 1.368 64 K CB -0.616 31.922 32.500 0.064 0.000 0.757 64 K HN 0.294 nan 8.250 nan 0.000 0.494 65 G N 2.264 111.131 108.800 0.113 0.000 3.233 65 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.227 65 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.227 65 G C 0.886 175.860 174.900 0.122 0.000 1.175 65 G CA -0.046 45.116 45.100 0.104 0.000 0.781 65 G HN 0.886 nan 8.290 nan 0.000 0.542 66 H N -0.235 118.856 119.070 0.034 0.000 2.501 66 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 66 H C -0.360 174.909 175.328 -0.097 0.000 1.115 66 H CA 0.986 57.017 56.048 -0.029 0.000 1.242 66 H CB -0.174 29.588 29.762 -0.000 0.000 1.363 66 H HN 0.257 nan 8.280 nan 0.000 0.537 67 F N -1.298 118.668 119.950 0.027 0.000 2.507 67 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 67 F C 1.113 176.898 175.800 -0.026 0.000 1.116 67 F CA -0.335 57.647 58.000 -0.030 0.000 0.930 67 F CB 1.032 40.039 39.000 0.011 0.000 1.146 67 F HN 0.172 nan 8.300 nan 0.000 0.447 68 A N 4.348 127.277 122.820 0.183 0.000 2.831 68 A HA -0.340 3.980 4.320 -0.000 0.000 0.235 68 A C 1.540 179.174 177.584 0.083 0.000 1.043 68 A CA 2.175 54.270 52.037 0.098 0.000 1.093 68 A CB -1.018 18.040 19.000 0.096 0.000 0.585 68 A HN 0.812 nan 8.150 nan 0.000 0.469 69 K N 0.844 121.284 120.400 0.067 0.000 2.985 69 K HA 0.148 4.468 4.320 -0.000 0.000 0.245 69 K C 1.088 177.710 176.600 0.038 0.000 0.838 69 K CA 0.350 56.657 56.287 0.034 0.000 1.027 69 K CB -0.903 31.602 32.500 0.009 0.000 0.890 69 K HN 0.587 nan 8.250 nan 0.000 0.455 70 A N 1.557 124.416 122.820 0.065 0.000 2.292 70 A HA -0.031 4.289 4.320 -0.000 0.000 0.205 70 A C 1.389 178.997 177.584 0.040 0.000 1.243 70 A CA 0.413 52.491 52.037 0.067 0.000 0.783 70 A CB -0.766 18.290 19.000 0.094 0.000 0.760 70 A HN 0.466 nan 8.150 nan 0.000 0.498 71 G N 0.043 108.858 108.800 0.025 0.000 2.515 71 G HA2 0.215 4.175 3.960 -0.000 0.000 0.293 71 G HA3 0.215 4.175 3.960 -0.000 0.000 0.293 71 G C 0.399 175.308 174.900 0.015 0.000 0.686 71 G CA 0.582 45.690 45.100 0.014 0.000 1.463 71 G HN 1.022 nan 8.290 nan 0.000 0.310 72 V N 0.984 120.911 119.914 0.021 0.000 5.195 72 V HA -0.216 3.904 4.120 -0.000 0.000 0.361 72 V C 0.912 177.021 176.094 0.025 0.000 0.690 72 V CA 1.191 63.504 62.300 0.022 0.000 1.388 72 V CB -1.069 30.764 31.823 0.017 0.000 1.652 72 V HN 1.007 nan 8.190 nan 0.000 0.461 73 E N 6.517 126.737 120.200 0.033 0.000 2.765 73 E HA 0.084 4.434 4.350 -0.000 0.000 0.256 73 E C -1.914 174.711 176.600 0.041 0.000 0.935 73 E CA -0.614 55.809 56.400 0.038 0.000 0.954 73 E CB 0.211 29.937 29.700 0.043 0.000 0.908 73 E HN 0.504 nan 8.360 nan 0.000 0.500 74 P HA -0.165 nan 4.420 nan 0.000 0.263 74 P C 0.650 177.998 177.300 0.079 0.000 1.168 74 P CA 0.066 63.211 63.100 0.074 0.000 0.759 74 P CB 0.580 32.347 31.700 0.111 0.000 0.782 75 V N 4.536 124.497 119.914 0.079 0.000 2.217 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 75 V C 1.589 177.721 176.094 0.063 0.000 1.050 75 V CA 1.869 64.207 62.300 0.063 0.000 1.007 75 V CB -0.790 31.070 31.823 0.061 0.000 0.639 75 V HN 0.544 nan 8.190 nan 0.000 0.452 76 R N 0.439 120.987 120.500 0.079 0.000 4.739 76 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 76 R C 0.400 176.740 176.300 0.066 0.000 2.125 76 R CA -0.078 56.048 56.100 0.044 0.000 1.743 76 R CB -1.203 29.090 30.300 -0.012 0.000 1.271 76 R HN 0.344 nan 8.270 nan 0.000 0.746 77 I N -1.199 119.413 120.570 0.070 0.000 3.898 77 I HA -0.400 3.770 4.170 -0.000 0.000 0.135 77 I C 0.278 176.452 176.117 0.095 0.000 1.111 77 I CA 1.207 62.549 61.300 0.070 0.000 0.610 77 I CB -1.509 36.518 38.000 0.045 0.000 1.333 77 I HN 0.088 nan 8.210 nan 0.000 0.791 78 L N -0.300 120.967 121.223 0.074 0.000 2.341 78 L HA 0.906 5.246 4.340 -0.000 0.000 0.267 78 L C -0.364 176.545 176.870 0.064 0.000 1.009 78 L CA -0.761 54.126 54.840 0.078 0.000 0.819 78 L CB 1.538 43.632 42.059 0.058 0.000 1.323 78 L HN 0.488 nan 8.230 nan 0.000 0.425 79 R N -0.390 120.153 120.500 0.072 0.000 2.740 79 R HA 0.585 4.925 4.340 -0.000 0.000 0.273 79 R C -1.089 175.258 176.300 0.080 0.000 0.998 79 R CA -0.693 55.447 56.100 0.067 0.000 0.900 79 R CB 1.799 32.134 30.300 0.057 0.000 1.223 79 R HN 0.751 nan 8.270 nan 0.000 0.466 80 E N 1.957 122.210 120.200 0.088 0.000 2.313 80 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 80 E C 0.422 177.099 176.600 0.127 0.000 1.038 80 E CA -0.344 56.124 56.400 0.113 0.000 0.863 80 E CB 0.954 30.747 29.700 0.155 0.000 1.060 80 E HN 0.346 nan 8.360 nan 0.000 0.402 81 I N 1.574 122.239 120.570 0.158 0.000 3.941 81 I HA 0.087 4.257 4.170 -0.000 0.000 0.321 81 I C 0.312 176.537 176.117 0.180 0.000 1.284 81 I CA -0.043 61.366 61.300 0.182 0.000 1.226 81 I CB -0.607 37.571 38.000 0.296 0.000 1.045 81 I HN 0.588 nan 8.210 nan 0.000 0.420 82 R N 2.588 123.202 120.500 0.190 0.000 1.168 82 R HA -0.244 4.095 4.340 -0.000 0.000 0.418 82 R C -0.374 176.034 176.300 0.180 0.000 1.353 82 R CA 0.544 56.758 56.100 0.191 0.000 1.272 82 R CB -1.160 29.235 30.300 0.160 0.000 3.598 82 R HN 0.424 nan 8.270 nan 0.000 0.493 83 D N 1.144 121.638 120.400 0.156 0.000 2.702 83 D HA -0.276 4.364 4.640 -0.000 0.000 0.233 83 D C -0.301 176.127 176.300 0.214 0.000 1.164 83 D CA 2.139 56.222 54.000 0.138 0.000 0.638 83 D CB -1.167 39.699 40.800 0.110 0.000 1.041 83 D HN 0.388 nan 8.370 nan 0.000 0.422 84 F N 0.584 120.536 119.950 0.003 0.000 2.579 84 F HA 0.304 4.831 4.527 -0.000 0.000 0.325 84 F C -0.626 175.157 175.800 -0.028 0.000 1.162 84 F CA -1.048 56.946 58.000 -0.009 0.000 0.946 84 F CB 1.192 40.191 39.000 -0.002 0.000 1.211 84 F HN -0.292 nan 8.300 nan 0.000 0.447 85 N N 8.371 126.937 118.700 -0.223 0.000 2.706 85 N HA 0.296 5.036 4.740 -0.000 0.000 0.240 85 N C -2.587 172.619 175.510 -0.506 0.000 1.039 85 N CA -1.458 51.379 53.050 -0.355 0.000 0.888 85 N CB 1.334 39.737 38.487 -0.140 0.000 1.128 85 N HN 0.398 nan 8.380 nan 0.000 0.512 86 P HA 0.068 nan 4.420 nan 0.000 0.271 86 P C 0.435 177.575 177.300 -0.266 0.000 1.238 86 P CA 0.017 62.761 63.100 -0.593 0.000 0.794 86 P CB 0.955 32.288 31.700 -0.611 0.000 0.959 87 E N 0.026 120.131 120.200 -0.159 0.000 2.267 87 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 87 E C 1.353 177.894 176.600 -0.098 0.000 0.998 87 E CA 1.451 57.794 56.400 -0.095 0.000 0.830 87 E CB -0.922 28.743 29.700 -0.059 0.000 0.751 87 E HN 0.793 nan 8.360 nan 0.000 0.491 88 G N -0.495 108.225 108.800 -0.132 0.000 2.227 88 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.168 88 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.168 88 G C -0.567 174.276 174.900 -0.096 0.000 1.006 88 G CA -0.171 44.861 45.100 -0.112 0.000 0.684 88 G HN 0.282 nan 8.290 nan 0.000 0.489 89 D N 0.667 121.011 120.400 -0.092 0.000 2.470 89 D HA 0.510 5.150 4.640 -0.000 0.000 0.233 89 D C 0.081 176.339 176.300 -0.070 0.000 1.372 89 D CA 0.753 54.710 54.000 -0.072 0.000 0.994 89 D CB 0.837 41.610 40.800 -0.044 0.000 1.377 89 D HN 0.513 nan 8.370 nan 0.000 0.586 90 T N 0.854 115.361 114.554 -0.077 0.000 1.090 90 T HA -0.125 4.225 4.350 -0.000 0.000 0.709 90 T C 0.362 175.030 174.700 -0.053 0.000 0.980 90 T CA 0.220 62.281 62.100 -0.065 0.000 3.755 90 T CB -0.906 67.928 68.868 -0.057 0.000 2.125 90 T HN 0.212 nan 8.240 nan 0.000 0.375 91 V N 4.620 124.510 119.914 -0.039 0.000 2.637 91 V HA 0.419 4.539 4.120 -0.000 0.000 0.296 91 V C 1.556 177.644 176.094 -0.010 0.000 1.046 91 V CA 0.280 62.576 62.300 -0.006 0.000 1.066 91 V CB 1.013 32.872 31.823 0.059 0.000 0.968 91 V HN 1.122 nan 8.190 nan 0.000 0.483 92 T N 1.989 116.534 114.554 -0.014 0.000 2.960 92 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 92 T C 0.857 175.559 174.700 0.004 0.000 1.171 92 T CA -0.053 62.039 62.100 -0.012 0.000 0.952 92 T CB 1.013 69.872 68.868 -0.016 0.000 2.127 92 T HN 0.170 nan 8.240 nan 0.000 0.573 93 V N 0.161 120.086 119.914 0.018 0.000 3.523 93 V HA 0.163 4.283 4.120 -0.000 0.000 0.255 93 V C 2.535 178.645 176.094 0.026 0.000 1.226 93 V CA 0.533 62.869 62.300 0.061 0.000 1.092 93 V CB -0.726 31.152 31.823 0.091 0.000 0.817 93 V HN 0.741 nan 8.190 nan 0.000 0.458 94 E N 1.143 121.343 120.200 0.001 0.000 2.279 94 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 94 E C 1.952 178.521 176.600 -0.053 0.000 1.028 94 E CA 1.420 57.815 56.400 -0.009 0.000 0.830 94 E CB -0.284 29.407 29.700 -0.014 0.000 0.736 94 E HN 0.501 nan 8.360 nan 0.000 0.478 95 I N -0.355 120.125 120.570 -0.149 0.000 2.185 95 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 95 I C 0.668 176.540 176.117 -0.407 0.000 1.088 95 I CA 1.234 62.321 61.300 -0.356 0.000 1.347 95 I CB -1.378 36.233 38.000 -0.649 0.000 1.041 95 I HN -0.070 nan 8.210 nan 0.000 0.415 96 F N 1.657 121.610 119.950 0.006 0.000 2.443 96 F HA 0.503 5.030 4.527 -0.000 0.000 0.335 96 F C 0.635 176.436 175.800 0.003 0.000 1.104 96 F CA -0.866 57.133 58.000 -0.002 0.000 1.013 96 F CB 0.953 39.949 39.000 -0.006 0.000 1.136 96 F HN -0.184 nan 8.300 nan 0.000 0.470 97 K N 3.529 124.049 120.400 0.200 0.000 2.207 97 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 97 K C -2.690 173.963 176.600 0.089 0.000 0.941 97 K CA -2.040 54.312 56.287 0.110 0.000 0.825 97 K CB 1.525 34.068 32.500 0.071 0.000 1.119 97 K HN 0.220 nan 8.250 nan 0.000 0.430 98 P HA -0.158 nan 4.420 nan 0.000 0.264 98 P C 0.637 177.955 177.300 0.030 0.000 1.173 98 P CA 1.367 64.489 63.100 0.036 0.000 0.761 98 P CB 0.370 32.087 31.700 0.030 0.000 0.794 99 G N 1.232 110.041 108.800 0.014 0.000 2.213 99 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 99 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 99 G C 0.124 175.029 174.900 0.009 0.000 0.991 99 G CA -0.307 44.799 45.100 0.010 0.000 0.629 99 G HN 0.553 nan 8.290 nan 0.000 0.517 100 E N 0.631 120.842 120.200 0.018 0.000 2.374 100 E HA 0.514 4.864 4.350 -0.000 0.000 0.260 100 E C 0.283 176.860 176.600 -0.038 0.000 1.101 100 E CA -0.384 56.028 56.400 0.020 0.000 0.907 100 E CB 0.545 30.301 29.700 0.093 0.000 1.014 100 E HN 0.133 nan 8.360 nan 0.000 0.427 101 R N 0.979 121.455 120.500 -0.040 0.000 2.514 101 R HA 0.483 4.823 4.340 -0.000 0.000 0.301 101 R C -0.495 175.740 176.300 -0.110 0.000 0.962 101 R CA -0.636 55.420 56.100 -0.073 0.000 0.882 101 R CB 1.455 31.731 30.300 -0.041 0.000 1.143 101 R HN 0.434 nan 8.270 nan 0.000 0.452 102 V N -1.742 118.075 119.914 -0.162 0.000 3.159 102 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 102 V C -0.945 175.069 176.094 -0.134 0.000 1.190 102 V CA -1.154 61.032 62.300 -0.191 0.000 1.037 102 V CB 2.862 34.436 31.823 -0.415 0.000 1.060 102 V HN 0.517 nan 8.190 nan 0.000 0.437 103 D N 0.985 121.323 120.400 -0.104 0.000 2.185 103 D HA 0.713 5.353 4.640 -0.000 0.000 0.247 103 D C -0.772 175.483 176.300 -0.076 0.000 1.027 103 D CA -0.177 53.781 54.000 -0.071 0.000 0.861 103 D CB 2.279 43.054 40.800 -0.041 0.000 1.202 103 D HN 0.574 nan 8.370 nan 0.000 0.453 104 V N 1.301 121.176 119.914 -0.065 0.000 2.588 104 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 104 V C 0.145 176.214 176.094 -0.043 0.000 1.042 104 V CA -0.634 61.631 62.300 -0.059 0.000 0.877 104 V CB 2.033 33.814 31.823 -0.070 0.000 0.996 104 V HN 0.491 nan 8.190 nan 0.000 0.425 105 T N 3.295 117.828 114.554 -0.035 0.000 2.824 105 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 105 T C 0.275 174.951 174.700 -0.040 0.000 0.995 105 T CA -0.215 61.867 62.100 -0.031 0.000 1.009 105 T CB 1.672 70.528 68.868 -0.020 0.000 0.955 105 T HN 1.115 nan 8.240 nan 0.000 0.452 106 G N 0.862 109.637 108.800 -0.042 0.000 2.684 106 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 106 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 106 G C -0.916 173.955 174.900 -0.047 0.000 1.425 106 G CA -0.879 44.191 45.100 -0.051 0.000 0.822 106 G HN 0.652 nan 8.290 nan 0.000 0.482 107 T N -0.288 114.235 114.554 -0.052 0.000 2.929 107 T HA 0.531 4.880 4.350 -0.000 0.000 0.331 107 T C 0.845 175.508 174.700 -0.063 0.000 1.120 107 T CA -0.028 62.042 62.100 -0.050 0.000 0.973 107 T CB 0.552 69.394 68.868 -0.043 0.000 1.036 107 T HN 1.315 nan 8.240 nan 0.000 0.502 108 S N 3.417 119.073 115.700 -0.074 0.000 2.542 108 S HA -0.004 4.466 4.470 -0.000 0.000 0.287 108 S C 0.296 174.822 174.600 -0.123 0.000 1.315 108 S CA -0.414 57.722 58.200 -0.105 0.000 1.037 108 S CB -0.006 63.113 63.200 -0.135 0.000 0.822 108 S HN 0.702 nan 8.310 nan 0.000 0.513 109 K N 1.492 121.808 120.400 -0.140 0.000 2.485 109 K HA 0.176 4.496 4.320 -0.000 0.000 0.277 109 K C 0.855 177.342 176.600 -0.189 0.000 0.990 109 K CA 0.563 56.766 56.287 -0.140 0.000 0.994 109 K CB 0.020 32.441 32.500 -0.131 0.000 0.906 109 K HN 0.802 nan 8.250 nan 0.000 0.488 110 G N 2.293 111.004 108.800 -0.148 0.000 2.439 110 G HA2 0.016 3.976 3.960 -0.000 0.000 0.298 110 G HA3 0.016 3.976 3.960 -0.000 0.000 0.298 110 G C 0.503 175.275 174.900 -0.214 0.000 1.044 110 G CA -0.310 44.686 45.100 -0.173 0.000 1.168 110 G HN 0.591 nan 8.290 nan 0.000 0.433 111 R N 1.836 122.152 120.500 -0.306 0.000 2.307 111 R HA 0.240 4.580 4.340 -0.000 0.000 0.199 111 R C 1.895 178.091 176.300 -0.174 0.000 1.000 111 R CA 1.119 57.077 56.100 -0.236 0.000 1.023 111 R CB -0.101 30.020 30.300 -0.298 0.000 0.908 111 R HN 0.928 nan 8.270 nan 0.000 0.473 112 G N 0.353 108.971 108.800 -0.303 0.000 2.645 112 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 112 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 112 G C -0.409 174.409 174.900 -0.137 0.000 1.322 112 G CA -0.182 44.780 45.100 -0.230 0.000 0.898 112 G HN 0.320 nan 8.290 nan 0.000 0.573 113 F N 2.380 122.256 119.950 -0.123 0.000 2.541 113 F HA 0.498 5.025 4.527 -0.000 0.000 0.347 113 F C 1.028 176.784 175.800 -0.074 0.000 1.242 113 F CA -0.010 57.951 58.000 -0.065 0.000 1.123 113 F CB -0.395 38.590 39.000 -0.025 0.000 1.354 113 F HN 0.797 nan 8.300 nan 0.000 0.621 114 A N 4.678 127.641 122.820 0.240 0.000 2.301 114 A HA 0.635 4.955 4.320 -0.000 0.000 0.312 114 A C 0.311 177.939 177.584 0.073 0.000 1.182 114 A CA -0.171 51.934 52.037 0.112 0.000 0.826 114 A CB 0.672 19.719 19.000 0.079 0.000 1.134 114 A HN 0.799 nan 8.150 nan 0.000 0.501 115 G N 0.057 108.855 108.800 -0.004 0.000 2.572 115 G HA2 0.448 4.408 3.960 -0.000 0.000 0.261 115 G HA3 0.448 4.408 3.960 -0.000 0.000 0.261 115 G C 0.232 175.035 174.900 -0.163 0.000 1.197 115 G CA -0.196 44.870 45.100 -0.057 0.000 0.870 115 G HN 1.256 nan 8.290 nan 0.000 0.548 116 V N 3.262 123.062 119.914 -0.190 0.000 2.928 116 V HA 0.277 4.397 4.120 -0.000 0.000 0.307 116 V C 0.669 176.622 176.094 -0.235 0.000 1.105 116 V CA 1.155 63.258 62.300 -0.330 0.000 1.223 116 V CB 0.435 31.940 31.823 -0.530 0.000 0.930 116 V HN 1.312 nan 8.190 nan 0.000 0.499 117 M N 5.711 125.205 119.600 -0.177 0.000 3.929 117 M HA -0.140 4.340 4.480 -0.000 0.000 0.159 117 M C -0.009 176.250 176.300 -0.068 0.000 1.508 117 M CA 1.481 56.779 55.300 -0.005 0.000 1.059 117 M CB -1.219 31.406 32.600 0.041 0.000 1.337 117 M HN 1.174 nan 8.290 nan 0.000 0.317 118 K N 0.506 120.850 120.400 -0.094 0.000 4.751 118 K HA -0.163 4.157 4.320 -0.000 0.000 0.434 118 K C 0.666 177.040 176.600 -0.377 0.000 0.604 118 K CA 0.416 56.639 56.287 -0.108 0.000 1.899 118 K CB -0.954 31.506 32.500 -0.067 0.000 0.488 118 K HN 0.594 nan 8.250 nan 0.000 0.492 119 R N 0.451 120.576 120.500 -0.625 0.000 2.092 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 119 R C 0.994 176.493 176.300 -1.335 0.000 1.119 119 R CA 2.340 57.627 56.100 -1.355 0.000 0.970 119 R CB -0.173 29.487 30.300 -1.066 0.000 0.864 119 R HN 0.577 nan 8.270 nan 0.000 0.440 120 W N -1.150 119.938 121.300 -0.354 0.000 2.324 120 W HA 0.208 4.868 4.660 -0.000 0.000 0.316 120 W C -0.013 176.551 176.519 0.075 0.000 0.927 120 W CA -0.461 56.782 57.345 -0.170 0.000 1.438 120 W CB 0.553 29.828 29.460 -0.308 0.000 1.085 120 W HN 0.127 nan 8.180 nan 0.000 0.532 121 N N -0.604 118.222 118.700 0.211 0.000 2.829 121 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 121 N C -0.282 175.445 175.510 0.363 0.000 1.090 121 N CA 0.793 53.981 53.050 0.231 0.000 0.781 121 N CB -1.936 36.672 38.487 0.202 0.000 1.124 121 N HN -0.065 nan 8.380 nan 0.000 0.559 122 F N 0.193 120.204 119.950 0.101 0.000 2.527 122 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 122 F C 1.972 177.804 175.800 0.054 0.000 1.258 122 F CA 0.153 58.199 58.000 0.078 0.000 1.314 122 F CB -0.088 38.963 39.000 0.085 0.000 1.200 122 F HN 0.101 nan 8.300 nan 0.000 0.577 123 A N 0.504 123.450 122.820 0.211 0.000 2.014 123 A HA 0.448 4.768 4.320 -0.000 0.000 0.210 123 A C 1.213 178.879 177.584 0.136 0.000 1.188 123 A CA 0.675 52.786 52.037 0.124 0.000 0.731 123 A CB -1.111 17.923 19.000 0.056 0.000 0.858 123 A HN 1.373 nan 8.150 nan 0.000 0.464 124 G N -1.266 107.640 108.800 0.176 0.000 2.953 124 G HA2 0.218 4.178 3.960 -0.000 0.000 0.421 124 G HA3 0.218 4.178 3.960 -0.000 0.000 0.421 124 G C 0.602 175.577 174.900 0.125 0.000 1.531 124 G CA -0.186 45.014 45.100 0.166 0.000 0.971 124 G HN 1.396 nan 8.290 nan 0.000 0.558 125 G N 0.388 109.265 108.800 0.129 0.000 2.744 125 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 125 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 125 G C -1.621 173.363 174.900 0.140 0.000 1.244 125 G CA 0.137 45.306 45.100 0.115 0.000 0.916 125 G HN 0.820 nan 8.290 nan 0.000 0.564 126 P HA 0.218 nan 4.420 nan 0.000 0.287 126 P C -0.318 177.100 177.300 0.195 0.000 1.281 126 P CA -0.391 62.802 63.100 0.156 0.000 0.781 126 P CB 1.741 33.534 31.700 0.155 0.000 0.903 127 D N 0.980 121.413 120.400 0.055 0.000 2.244 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 127 D C 1.247 177.484 176.300 -0.105 0.000 1.006 127 D CA 1.898 55.809 54.000 -0.149 0.000 0.888 127 D CB 0.199 40.937 40.800 -0.102 0.000 0.912 127 D HN 0.546 nan 8.370 nan 0.000 0.452 128 S N -3.721 112.035 115.700 0.093 0.000 3.121 128 S HA 0.508 4.978 4.470 -0.000 0.000 0.324 128 S C 0.392 175.138 174.600 0.244 0.000 1.192 128 S CA 0.435 58.737 58.200 0.169 0.000 0.937 128 S CB 1.763 64.989 63.200 0.043 0.000 1.336 128 S HN 0.283 nan 8.310 nan 0.000 0.664 129 H N -1.433 117.703 119.070 0.109 0.000 4.823 129 H HA -0.206 4.350 4.556 -0.000 0.000 0.064 129 H C 1.004 176.379 175.328 0.077 0.000 0.599 129 H CA 1.749 57.844 56.048 0.077 0.000 0.956 129 H CB -1.661 28.137 29.762 0.060 0.000 0.432 129 H HN 0.896 nan 8.280 nan 0.000 0.798 130 G N 0.137 109.081 108.800 0.240 0.000 3.441 130 G HA2 0.642 4.602 3.960 -0.000 0.000 0.195 130 G HA3 0.642 4.602 3.960 -0.000 0.000 0.195 130 G C 0.149 175.128 174.900 0.132 0.000 1.633 130 G CA 0.071 45.254 45.100 0.138 0.000 0.895 130 G HN 0.672 nan 8.290 nan 0.000 0.654 131 A N -1.452 121.416 122.820 0.080 0.000 2.387 131 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 131 A C 0.756 178.380 177.584 0.066 0.000 1.113 131 A CA 0.508 52.571 52.037 0.045 0.000 0.794 131 A CB 0.072 19.054 19.000 -0.030 0.000 1.069 131 A HN 0.787 nan 8.150 nan 0.000 0.506 132 H N -1.285 117.703 119.070 -0.138 0.000 3.680 132 H HA 0.264 4.820 4.556 -0.000 0.000 0.260 132 H C 0.105 175.121 175.328 -0.520 0.000 1.183 132 H CA 0.122 56.012 56.048 -0.264 0.000 1.159 132 H CB 0.392 30.217 29.762 0.105 0.000 1.567 132 H HN 0.685 nan 8.280 nan 0.000 0.648 133 K N 1.490 121.723 120.400 -0.278 0.000 2.681 133 K HA 0.193 4.513 4.320 -0.000 0.000 0.211 133 K C 0.586 177.042 176.600 -0.239 0.000 1.075 133 K CA 0.013 56.174 56.287 -0.211 0.000 1.141 133 K CB 0.254 32.712 32.500 -0.070 0.000 0.896 133 K HN 0.334 nan 8.250 nan 0.000 0.470 134 I N -3.088 117.276 120.570 -0.343 0.000 3.809 134 I HA 0.126 4.296 4.170 -0.000 0.000 0.325 134 I C 0.597 176.705 176.117 -0.016 0.000 1.447 134 I CA -0.359 60.874 61.300 -0.113 0.000 1.027 134 I CB 0.146 38.044 38.000 -0.168 0.000 1.567 134 I HN 0.057 nan 8.210 nan 0.000 0.616 135 H N 2.304 121.402 119.070 0.046 0.000 2.319 135 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 135 H C 0.975 176.322 175.328 0.032 0.000 1.092 135 H CA 1.659 57.705 56.048 -0.004 0.000 1.302 135 H CB -0.115 29.587 29.762 -0.100 0.000 1.373 135 H HN 0.527 nan 8.280 nan 0.000 0.497 136 R N 0.708 121.292 120.500 0.139 0.000 2.552 136 R HA 0.121 4.461 4.340 -0.000 0.000 0.314 136 R C -0.041 176.235 176.300 -0.041 0.000 1.041 136 R CA -0.171 55.951 56.100 0.038 0.000 1.076 136 R CB 0.499 30.785 30.300 -0.024 0.000 1.290 136 R HN 0.322 nan 8.270 nan 0.000 0.563 137 H N 1.578 120.676 119.070 0.045 0.000 2.547 137 H HA 0.076 4.632 4.556 -0.000 0.000 0.362 137 H C -1.228 174.166 175.328 0.110 0.000 1.181 137 H CA -1.369 54.708 56.048 0.049 0.000 1.376 137 H CB 1.491 31.263 29.762 0.017 0.000 1.488 137 H HN -0.051 nan 8.280 nan 0.000 0.583 138 P HA -0.038 nan 4.420 nan 0.000 0.219 138 P C 0.818 178.291 177.300 0.288 0.000 1.150 138 P CA 1.485 64.776 63.100 0.319 0.000 0.814 138 P CB 0.951 32.794 31.700 0.238 0.000 0.787 139 G N -0.089 108.832 108.800 0.203 0.000 2.545 139 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 139 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 139 G C -0.179 174.777 174.900 0.092 0.000 1.172 139 G CA 0.075 45.247 45.100 0.120 0.000 0.949 139 G HN 0.575 nan 8.290 nan 0.000 0.574 140 S N -0.104 115.634 115.700 0.064 0.000 2.652 140 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 140 S C 1.410 176.047 174.600 0.062 0.000 1.243 140 S CA 0.471 58.698 58.200 0.045 0.000 0.999 140 S CB 0.954 64.167 63.200 0.022 0.000 0.973 140 S HN 1.727 nan 8.310 nan 0.000 0.544 141 I N -0.770 119.822 120.570 0.037 0.000 4.779 141 I HA 0.561 4.731 4.170 -0.000 0.000 0.339 141 I C 0.510 176.609 176.117 -0.031 0.000 1.293 141 I CA -0.455 60.866 61.300 0.035 0.000 1.324 141 I CB 0.190 38.214 38.000 0.040 0.000 1.424 141 I HN 0.631 nan 8.210 nan 0.000 0.489 142 G N 0.674 109.445 108.800 -0.048 0.000 3.021 142 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 142 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 142 G C -1.356 173.509 174.900 -0.059 0.000 1.291 142 G CA -0.570 44.459 45.100 -0.118 0.000 0.834 142 G HN 0.224 nan 8.290 nan 0.000 0.564 143 N N -1.466 117.191 118.700 -0.072 0.000 2.636 143 N HA 0.467 5.207 4.740 -0.000 0.000 0.268 143 N C 0.658 176.150 175.510 -0.031 0.000 1.372 143 N CA -0.871 52.163 53.050 -0.026 0.000 0.852 143 N CB 0.782 39.265 38.487 -0.006 0.000 1.335 143 N HN 0.160 nan 8.380 nan 0.000 0.386 144 R N 0.632 121.118 120.500 -0.023 0.000 2.845 144 R HA 0.338 4.678 4.340 -0.000 0.000 0.112 144 R C 1.329 177.614 176.300 -0.025 0.000 1.012 144 R CA -0.441 55.647 56.100 -0.022 0.000 0.744 144 R CB -0.474 29.818 30.300 -0.013 0.000 0.926 144 R HN 0.150 nan 8.270 nan 0.000 0.376 145 K N 1.066 121.456 120.400 -0.017 0.000 2.000 145 K HA -0.106 4.214 4.320 -0.000 0.000 0.218 145 K C 0.828 177.417 176.600 -0.018 0.000 1.053 145 K CA 1.952 58.229 56.287 -0.016 0.000 0.946 145 K CB -0.842 31.652 32.500 -0.010 0.000 0.723 145 K HN 0.679 nan 8.250 nan 0.000 0.446 146 T N -0.132 114.415 114.554 -0.011 0.000 2.799 146 T HA 0.279 4.629 4.350 -0.000 0.000 0.286 146 T C -1.497 173.199 174.700 -0.007 0.000 0.973 146 T CA -1.672 60.425 62.100 -0.006 0.000 1.035 146 T CB 1.928 70.798 68.868 0.004 0.000 0.932 146 T HN -0.007 nan 8.240 nan 0.000 0.469 147 P HA 0.127 nan 4.420 nan 0.000 0.222 147 P C 1.182 178.459 177.300 -0.039 0.000 1.153 147 P CA 1.204 64.293 63.100 -0.018 0.000 0.798 147 P CB -0.408 31.279 31.700 -0.021 0.000 0.796 148 G N 1.075 109.839 108.800 -0.060 0.000 2.137 148 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 148 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 148 G C 0.151 175.008 174.900 -0.071 0.000 1.002 148 G CA 0.329 45.396 45.100 -0.055 0.000 0.702 148 G HN 0.725 nan 8.290 nan 0.000 0.515 149 R N -2.393 118.038 120.500 -0.116 0.000 2.844 149 R HA 0.782 5.122 4.340 -0.000 0.000 0.264 149 R C -1.416 174.742 176.300 -0.237 0.000 1.077 149 R CA -0.877 55.147 56.100 -0.128 0.000 0.953 149 R CB 1.214 31.462 30.300 -0.088 0.000 1.272 149 R HN 0.373 nan 8.270 nan 0.000 0.447 150 V N 1.656 121.447 119.914 -0.205 0.000 2.487 150 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 150 V C -0.978 175.004 176.094 -0.186 0.000 1.028 150 V CA -0.939 61.194 62.300 -0.279 0.000 0.860 150 V CB 1.142 32.885 31.823 -0.133 0.000 0.991 150 V HN 0.539 nan 8.190 nan 0.000 0.427 151 Y N 2.680 122.975 120.300 -0.008 0.000 2.852 151 Y HA -0.034 4.516 4.550 -0.000 0.000 0.343 151 Y C 0.951 176.841 175.900 -0.015 0.000 1.280 151 Y CA -0.004 58.087 58.100 -0.015 0.000 1.604 151 Y CB -0.235 38.210 38.460 -0.025 0.000 1.216 151 Y HN 0.604 nan 8.280 nan 0.000 0.541 152 K N 2.710 123.190 120.400 0.134 0.000 2.430 152 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 152 K C 0.944 177.582 176.600 0.064 0.000 1.063 152 K CA 1.078 57.409 56.287 0.073 0.000 1.071 152 K CB -0.465 32.066 32.500 0.052 0.000 0.899 152 K HN 0.959 nan 8.250 nan 0.000 0.473 153 G N 2.847 111.675 108.800 0.047 0.000 2.143 153 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.175 153 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.175 153 G C -0.438 174.455 174.900 -0.013 0.000 1.004 153 G CA -0.178 44.933 45.100 0.018 0.000 0.671 153 G HN 0.600 nan 8.290 nan 0.000 0.512 154 K N 1.713 122.128 120.400 0.025 0.000 2.412 154 K HA 0.390 4.710 4.320 -0.000 0.000 0.281 154 K C 0.801 177.360 176.600 -0.068 0.000 1.027 154 K CA -0.047 56.249 56.287 0.015 0.000 0.989 154 K CB 0.294 32.832 32.500 0.063 0.000 0.935 154 K HN 0.254 nan 8.250 nan 0.000 0.475 155 K N 5.073 125.342 120.400 -0.219 0.000 2.379 155 K HA 0.147 4.467 4.320 -0.000 0.000 0.284 155 K C -0.102 176.421 176.600 -0.128 0.000 1.044 155 K CA 0.446 56.392 56.287 -0.568 0.000 0.974 155 K CB 0.476 32.292 32.500 -1.140 0.000 0.962 155 K HN 0.567 nan 8.250 nan 0.000 0.474 156 M N 0.901 120.604 119.600 0.173 0.000 2.755 156 M HA 0.349 4.829 4.480 -0.000 0.000 0.273 156 M C -0.791 175.639 176.300 0.217 0.000 1.278 156 M CA -1.000 54.392 55.300 0.153 0.000 0.819 156 M CB 1.865 34.534 32.600 0.116 0.000 1.694 156 M HN 0.604 nan 8.290 nan 0.000 0.460 157 A N 0.362 123.245 122.820 0.106 0.000 2.406 157 A HA 0.800 5.119 4.320 -0.000 0.000 0.243 157 A C 0.323 177.962 177.584 0.092 0.000 1.082 157 A CA 0.691 52.790 52.037 0.103 0.000 0.786 157 A CB -0.071 19.047 19.000 0.197 0.000 1.029 157 A HN 1.029 nan 8.150 nan 0.000 0.495 158 G N -0.751 108.026 108.800 -0.037 0.000 2.325 158 G HA2 0.368 4.328 3.960 -0.000 0.000 0.295 158 G HA3 0.368 4.328 3.960 -0.000 0.000 0.295 158 G C -0.950 173.731 174.900 -0.366 0.000 1.274 158 G CA -0.508 44.337 45.100 -0.424 0.000 0.857 158 G HN 1.093 nan 8.290 nan 0.000 0.499 159 H N -0.260 118.558 119.070 -0.420 0.000 2.815 159 H HA 0.429 4.985 4.556 -0.000 0.000 0.350 159 H C -1.372 173.923 175.328 -0.056 0.000 1.080 159 H CA 0.764 56.687 56.048 -0.209 0.000 1.433 159 H CB 0.672 30.323 29.762 -0.183 0.000 1.432 159 H HN 0.570 nan 8.280 nan 0.000 0.592 160 Y N 3.650 123.727 120.300 -0.372 0.000 2.470 160 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 160 Y C -0.053 175.704 175.900 -0.239 0.000 1.021 160 Y CA 0.237 58.186 58.100 -0.251 0.000 1.025 160 Y CB 1.133 39.416 38.460 -0.294 0.000 1.266 160 Y HN 1.045 nan 8.280 nan 0.000 0.448 161 G N 2.577 111.186 108.800 -0.319 0.000 2.698 161 G HA2 0.265 4.225 3.960 -0.000 0.000 0.225 161 G HA3 0.265 4.225 3.960 -0.000 0.000 0.225 161 G C 0.125 174.947 174.900 -0.130 0.000 1.345 161 G CA -0.109 44.737 45.100 -0.423 0.000 0.871 161 G HN 2.226 nan 8.290 nan 0.000 0.540 162 A N -0.787 121.959 122.820 -0.123 0.000 2.667 162 A HA 0.231 4.551 4.320 -0.000 0.000 0.298 162 A C 0.580 178.168 177.584 0.007 0.000 1.483 162 A CA 3.192 55.213 52.037 -0.028 0.000 0.738 162 A CB -1.821 17.210 19.000 0.050 0.000 1.067 162 A HN 2.340 nan 8.150 nan 0.000 0.451 163 E N -1.014 119.170 120.200 -0.027 0.000 2.433 163 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 163 E C -0.131 176.456 176.600 -0.022 0.000 0.950 163 E CA -1.361 55.032 56.400 -0.011 0.000 0.796 163 E CB 0.985 30.688 29.700 0.006 0.000 1.330 163 E HN 0.485 nan 8.360 nan 0.000 0.455 164 R N 1.307 121.799 120.500 -0.014 0.000 2.351 164 R HA 0.269 4.609 4.340 -0.000 0.000 0.318 164 R C -1.146 175.147 176.300 -0.012 0.000 1.055 164 R CA -0.087 56.004 56.100 -0.015 0.000 0.968 164 R CB 0.259 30.553 30.300 -0.010 0.000 0.974 164 R HN 0.368 nan 8.270 nan 0.000 0.439 165 V N 3.908 123.810 119.914 -0.020 0.000 2.525 165 V HA 0.286 4.406 4.120 -0.000 0.000 0.299 165 V C -0.361 175.721 176.094 -0.019 0.000 1.034 165 V CA -0.858 61.432 62.300 -0.016 0.000 0.863 165 V CB 2.020 33.828 31.823 -0.025 0.000 0.999 165 V HN 0.754 nan 8.190 nan 0.000 0.423 166 T N 3.985 118.531 114.554 -0.012 0.000 2.797 166 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 166 T C -0.526 174.164 174.700 -0.016 0.000 0.991 166 T CA -0.351 61.739 62.100 -0.017 0.000 0.979 166 T CB 1.884 70.745 68.868 -0.012 0.000 0.943 166 T HN 0.596 nan 8.240 nan 0.000 0.444 167 V N 5.588 125.488 119.914 -0.024 0.000 2.459 167 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 167 V C -0.636 175.440 176.094 -0.030 0.000 1.029 167 V CA -0.799 61.486 62.300 -0.024 0.000 0.874 167 V CB 1.195 33.001 31.823 -0.030 0.000 0.985 167 V HN 0.873 nan 8.190 nan 0.000 0.438 168 M N 4.402 123.987 119.600 -0.025 0.000 2.706 168 M HA 0.456 4.936 4.480 -0.000 0.000 0.304 168 M C 0.736 177.015 176.300 -0.035 0.000 1.217 168 M CA -0.544 54.738 55.300 -0.030 0.000 0.922 168 M CB 1.107 33.695 32.600 -0.020 0.000 1.637 168 M HN 0.815 nan 8.290 nan 0.000 0.492 169 N N 0.841 119.517 118.700 -0.041 0.000 2.725 169 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 169 N C -1.760 173.720 175.510 -0.050 0.000 1.031 169 N CA -0.272 52.752 53.050 -0.042 0.000 0.720 169 N CB -0.554 37.917 38.487 -0.027 0.000 0.930 169 N HN 0.277 nan 8.380 nan 0.000 0.543 170 L N 1.075 122.256 121.223 -0.070 0.000 2.334 170 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 170 L C 0.836 177.655 176.870 -0.086 0.000 1.075 170 L CA 0.151 54.947 54.840 -0.073 0.000 0.804 170 L CB 1.238 43.248 42.059 -0.083 0.000 1.174 170 L HN 0.132 nan 8.230 nan 0.000 0.438 171 E N 1.610 121.770 120.200 -0.067 0.000 2.289 171 E HA 0.206 4.556 4.350 -0.000 0.000 0.278 171 E C -1.079 175.476 176.600 -0.075 0.000 1.032 171 E CA -0.616 55.747 56.400 -0.062 0.000 0.854 171 E CB 1.116 30.793 29.700 -0.038 0.000 1.046 171 E HN 0.365 nan 8.360 nan 0.000 0.409 172 V N 6.563 126.427 119.914 -0.083 0.000 2.364 172 V HA -0.043 4.077 4.120 -0.000 0.000 0.252 172 V C 1.423 177.496 176.094 -0.036 0.000 1.075 172 V CA -0.089 62.163 62.300 -0.080 0.000 1.033 172 V CB 0.588 32.363 31.823 -0.079 0.000 1.116 172 V HN 0.672 nan 8.190 nan 0.000 0.488 173 V N 3.084 122.978 119.914 -0.033 0.000 2.343 173 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 173 V C 0.864 176.956 176.094 -0.003 0.000 1.051 173 V CA 2.099 64.388 62.300 -0.017 0.000 1.036 173 V CB -0.276 31.534 31.823 -0.022 0.000 0.654 173 V HN 1.021 nan 8.190 nan 0.000 0.451 174 D N -3.182 117.217 120.400 -0.002 0.000 2.713 174 D HA 0.430 5.070 4.640 -0.000 0.000 0.306 174 D C -1.732 174.583 176.300 0.025 0.000 1.299 174 D CA 0.069 54.077 54.000 0.014 0.000 0.823 174 D CB 2.272 43.079 40.800 0.013 0.000 1.353 174 D HN -0.088 nan 8.370 nan 0.000 0.447 175 V N 1.488 121.424 119.914 0.036 0.000 2.737 175 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 175 V C -1.216 174.903 176.094 0.042 0.000 1.163 175 V CA -0.515 61.816 62.300 0.051 0.000 0.925 175 V CB 1.370 33.242 31.823 0.081 0.000 1.037 175 V HN 0.572 nan 8.190 nan 0.000 0.433 176 I N 10.091 130.684 120.570 0.039 0.000 2.317 176 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 176 I C -1.049 175.088 176.117 0.033 0.000 1.119 176 I CA -1.722 59.597 61.300 0.031 0.000 1.228 176 I CB 1.500 39.515 38.000 0.026 0.000 1.476 176 I HN 0.542 nan 8.210 nan 0.000 0.514 177 P HA -0.267 nan 4.420 nan 0.000 0.217 177 P C 1.400 178.711 177.300 0.019 0.000 1.151 177 P CA 1.491 64.608 63.100 0.028 0.000 0.849 177 P CB 0.384 32.097 31.700 0.023 0.000 0.787 178 E N 1.303 121.513 120.200 0.017 0.000 2.086 178 E HA -0.251 4.098 4.350 -0.000 0.000 0.205 178 E C 1.722 178.329 176.600 0.011 0.000 1.027 178 E CA 2.214 58.622 56.400 0.012 0.000 0.830 178 E CB -0.932 28.776 29.700 0.013 0.000 0.751 178 E HN 0.225 nan 8.360 nan 0.000 0.456 179 E N -0.981 119.229 120.200 0.016 0.000 2.548 179 E HA 0.186 4.536 4.350 -0.000 0.000 0.206 179 E C -0.533 176.080 176.600 0.022 0.000 1.005 179 E CA 0.214 56.624 56.400 0.016 0.000 0.951 179 E CB 0.169 29.880 29.700 0.017 0.000 1.035 179 E HN 0.328 nan 8.360 nan 0.000 0.470 180 N N 0.509 119.224 118.700 0.025 0.000 2.818 180 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 180 N C -0.743 174.803 175.510 0.059 0.000 1.108 180 N CA 0.438 53.510 53.050 0.037 0.000 0.745 180 N CB -0.744 37.755 38.487 0.020 0.000 1.104 180 N HN 0.198 nan 8.380 nan 0.000 0.557 181 L N 0.429 121.682 121.223 0.051 0.000 2.472 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 181 L C 0.489 177.393 176.870 0.058 0.000 1.111 181 L CA -0.308 54.563 54.840 0.051 0.000 0.800 181 L CB 0.725 42.805 42.059 0.034 0.000 1.286 181 L HN 0.186 nan 8.230 nan 0.000 0.479 182 L N 1.552 122.801 121.223 0.044 0.000 2.830 182 L HA 0.390 4.730 4.340 -0.000 0.000 0.259 182 L C -1.590 175.283 176.870 0.005 0.000 0.943 182 L CA -0.242 54.620 54.840 0.038 0.000 0.997 182 L CB 1.238 43.332 42.059 0.059 0.000 1.427 182 L HN 0.229 nan 8.230 nan 0.000 0.456 183 L N 5.693 126.913 121.223 -0.005 0.000 2.264 183 L HA 0.783 5.123 4.340 -0.000 0.000 0.289 183 L C 0.030 176.875 176.870 -0.041 0.000 1.044 183 L CA -0.271 54.556 54.840 -0.022 0.000 0.807 183 L CB 1.651 43.700 42.059 -0.016 0.000 1.192 183 L HN 0.474 nan 8.230 nan 0.000 0.425 184 V N 0.332 120.214 119.914 -0.053 0.000 3.103 184 V HA 0.568 4.688 4.120 -0.000 0.000 0.318 184 V C 0.614 176.674 176.094 -0.057 0.000 1.114 184 V CA -1.200 61.060 62.300 -0.068 0.000 1.020 184 V CB 1.526 33.297 31.823 -0.088 0.000 1.085 184 V HN 0.442 nan 8.190 nan 0.000 0.446 185 K N 2.032 122.399 120.400 -0.056 0.000 3.387 185 K HA 0.224 4.544 4.320 -0.000 0.000 0.300 185 K C 0.967 177.539 176.600 -0.046 0.000 0.980 185 K CA 0.987 57.246 56.287 -0.047 0.000 1.098 185 K CB -0.963 31.511 32.500 -0.042 0.000 1.227 185 K HN 1.270 nan 8.250 nan 0.000 0.367 186 G N 0.849 109.620 108.800 -0.049 0.000 2.990 186 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.424 186 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.424 186 G C -0.034 174.840 174.900 -0.043 0.000 1.484 186 G CA 0.240 45.313 45.100 -0.046 0.000 0.986 186 G HN 0.969 nan 8.290 nan 0.000 0.557 187 A N -2.490 120.306 122.820 -0.041 0.000 2.740 187 A HA 0.280 4.600 4.320 -0.000 0.000 0.291 187 A C 0.589 178.148 177.584 -0.041 0.000 1.432 187 A CA 1.262 53.276 52.037 -0.038 0.000 0.728 187 A CB -1.720 17.261 19.000 -0.032 0.000 1.091 187 A HN 2.544 nan 8.150 nan 0.000 0.431 188 V N 2.571 122.458 119.914 -0.045 0.000 2.487 188 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 188 V C -1.714 174.351 176.094 -0.050 0.000 1.028 188 V CA -1.398 60.873 62.300 -0.049 0.000 0.860 188 V CB 1.746 33.537 31.823 -0.053 0.000 0.991 188 V HN 0.676 nan 8.190 nan 0.000 0.427 189 P HA 0.166 nan 4.420 nan 0.000 0.274 189 P C 0.378 177.642 177.300 -0.060 0.000 1.248 189 P CA 1.485 64.552 63.100 -0.055 0.000 0.827 189 P CB 0.077 31.746 31.700 -0.052 0.000 0.972 190 G N -0.737 108.024 108.800 -0.066 0.000 2.819 190 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.682 190 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.682 190 G C -2.885 171.978 174.900 -0.062 0.000 1.481 190 G CA -0.392 44.668 45.100 -0.066 0.000 0.904 190 G HN 0.712 nan 8.290 nan 0.000 0.563 191 P HA 0.269 nan 4.420 nan 0.000 0.283 191 P C 0.080 177.352 177.300 -0.047 0.000 1.278 191 P CA -0.837 62.232 63.100 -0.052 0.000 0.834 191 P CB 0.960 32.630 31.700 -0.051 0.000 1.150 192 N N -0.658 118.018 118.700 -0.040 0.000 2.374 192 N HA 0.161 4.901 4.740 -0.000 0.000 0.241 192 N C 1.110 176.600 175.510 -0.034 0.000 1.262 192 N CA 0.981 54.010 53.050 -0.034 0.000 0.880 192 N CB -0.245 38.226 38.487 -0.027 0.000 1.105 192 N HN 0.792 nan 8.380 nan 0.000 0.438 193 G N -0.011 108.769 108.800 -0.032 0.000 2.153 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.252 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.252 193 G C 0.277 175.148 174.900 -0.049 0.000 0.994 193 G CA 0.091 45.173 45.100 -0.031 0.000 0.698 193 G HN 0.842 nan 8.290 nan 0.000 0.521 194 G N -0.971 107.791 108.800 -0.062 0.000 2.417 194 G HA2 0.712 4.672 3.960 -0.000 0.000 0.334 194 G HA3 0.712 4.672 3.960 -0.000 0.000 0.334 194 G C -0.187 174.645 174.900 -0.114 0.000 1.150 194 G CA -0.522 44.532 45.100 -0.077 0.000 0.923 194 G HN 0.984 nan 8.290 nan 0.000 0.485 195 L N 2.194 123.339 121.223 -0.130 0.000 2.380 195 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 195 L C 0.264 177.047 176.870 -0.146 0.000 1.138 195 L CA -0.333 54.395 54.840 -0.188 0.000 0.832 195 L CB 1.039 42.995 42.059 -0.172 0.000 1.124 195 L HN 0.614 nan 8.230 nan 0.000 0.454 196 V N 4.043 123.858 119.914 -0.165 0.000 3.114 196 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 196 V C -0.736 175.305 176.094 -0.089 0.000 1.168 196 V CA -0.778 61.460 62.300 -0.104 0.000 1.015 196 V CB 1.794 33.567 31.823 -0.085 0.000 1.050 196 V HN 0.990 nan 8.190 nan 0.000 0.433 197 I N 1.044 121.588 120.570 -0.043 0.000 2.533 197 I HA 0.860 5.030 4.170 -0.000 0.000 0.290 197 I C -1.408 174.715 176.117 0.009 0.000 1.056 197 I CA -0.943 60.357 61.300 -0.000 0.000 1.057 197 I CB 2.319 40.329 38.000 0.018 0.000 1.240 197 I HN 0.471 nan 8.210 nan 0.000 0.423 198 V N 6.804 126.746 119.914 0.047 0.000 2.328 198 V HA 0.537 4.657 4.120 -0.000 0.000 0.278 198 V C 0.208 176.367 176.094 0.107 0.000 1.021 198 V CA -0.426 61.884 62.300 0.016 0.000 0.838 198 V CB 0.863 32.663 31.823 -0.039 0.000 0.999 198 V HN 0.784 nan 8.190 nan 0.000 0.447 199 R N 2.708 123.233 120.500 0.041 0.000 2.720 199 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 199 R C -0.083 176.247 176.300 0.051 0.000 0.991 199 R CA -0.898 55.248 56.100 0.077 0.000 1.010 199 R CB 1.963 32.272 30.300 0.016 0.000 1.141 199 R HN 0.873 nan 8.270 nan 0.000 0.494 200 E N 0.937 121.202 120.200 0.109 0.000 2.316 200 E HA 0.048 4.398 4.350 -0.000 0.000 0.275 200 E C -0.136 176.468 176.600 0.007 0.000 1.029 200 E CA -0.471 55.981 56.400 0.087 0.000 0.871 200 E CB 1.125 30.907 29.700 0.137 0.000 1.022 200 E HN 0.410 nan 8.360 nan 0.000 0.418 201 T N 2.180 116.721 114.554 -0.021 0.000 2.560 201 T HA 0.035 4.385 4.350 -0.000 0.000 0.354 201 T C -0.338 174.358 174.700 -0.007 0.000 1.051 201 T CA 0.105 62.192 62.100 -0.022 0.000 1.032 201 T CB 0.302 69.152 68.868 -0.031 0.000 1.057 201 T HN 0.490 nan 8.240 nan 0.000 0.529 202 K N 0.618 121.013 120.400 -0.007 0.000 2.318 202 K HA 0.574 4.894 4.320 -0.000 0.000 0.249 202 K C -0.028 176.571 176.600 -0.002 0.000 0.942 202 K CA -0.611 55.675 56.287 -0.001 0.000 0.808 202 K CB 1.738 34.238 32.500 0.001 0.000 1.189 202 K HN 0.638 nan 8.250 nan 0.000 0.428 203 K N -0.859 119.542 120.400 0.001 0.000 3.089 203 K HA 0.071 4.391 4.320 -0.000 0.000 0.183 203 K C -0.914 175.688 176.600 0.003 0.000 1.247 203 K CA 0.812 57.100 56.287 0.001 0.000 0.949 203 K CB -1.168 31.331 32.500 -0.002 0.000 1.961 203 K HN 0.568 nan 8.250 nan 0.000 0.706 204 A N 0.000 122.823 122.820 0.005 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.005 19.000 0.008 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486