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 1n1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVTKAVDFI PVENLETTMR 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 0.000 177.546 177.584 -0.064 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 P HA 0.566 nan 4.420 nan 0.000 0.275 2 P C -0.856 176.385 177.300 -0.098 0.000 1.227 2 P CA 0.081 63.119 63.100 -0.103 0.000 0.781 2 P CB 0.176 31.828 31.700 -0.081 0.000 0.906 3 I N 2.397 122.876 120.570 -0.153 0.000 2.587 3 I HA 0.140 4.312 4.170 0.003 0.000 0.284 3 I C 1.121 177.198 176.117 -0.067 0.000 1.134 3 I CA 0.585 61.820 61.300 -0.108 0.000 1.410 3 I CB 0.156 38.068 38.000 -0.147 0.000 1.392 3 I HN 0.485 nan 8.210 nan 0.000 0.545 4 T N 2.980 117.522 114.554 -0.021 0.000 2.903 4 T HA 0.902 5.254 4.350 0.003 0.000 0.299 4 T C -0.769 173.951 174.700 0.033 0.000 1.093 4 T CA -0.903 61.206 62.100 0.014 0.000 1.002 4 T CB 2.092 70.981 68.868 0.035 0.000 1.127 4 T HN 0.717 nan 8.240 nan 0.000 0.488 5 A N 1.593 124.448 122.820 0.058 0.000 2.515 5 A HA 0.876 5.198 4.320 0.003 0.000 0.298 5 A C -1.473 176.186 177.584 0.126 0.000 1.059 5 A CA -1.158 50.896 52.037 0.029 0.000 0.698 5 A CB 1.260 20.266 19.000 0.011 0.000 1.289 5 A HN 1.414 nan 8.150 nan 0.000 0.404 6 Y N -0.996 119.319 120.300 0.025 0.000 2.553 6 Y HA 0.860 5.412 4.550 0.003 0.000 0.347 6 Y C -0.196 175.718 175.900 0.023 0.000 1.019 6 Y CA -1.008 57.108 58.100 0.025 0.000 1.032 6 Y CB 1.459 39.931 38.460 0.019 0.000 1.284 6 Y HN 1.001 nan 8.280 nan 0.000 0.466 7 A N 2.519 125.468 122.820 0.215 0.000 2.324 7 A HA 0.742 5.064 4.320 0.003 0.000 0.330 7 A C -1.053 176.637 177.584 0.178 0.000 1.165 7 A CA -0.832 51.274 52.037 0.115 0.000 0.813 7 A CB 1.358 20.405 19.000 0.079 0.000 1.197 7 A HN 0.848 nan 8.150 nan 0.000 0.484 8 Q N 0.433 120.302 119.800 0.116 0.000 2.347 8 Q HA 0.410 4.752 4.340 0.003 0.000 0.271 8 Q C -1.030 174.997 176.000 0.045 0.000 1.064 8 Q CA -0.511 55.354 55.803 0.103 0.000 0.800 8 Q CB 2.621 31.438 28.738 0.132 0.000 1.304 8 Q HN 0.824 nan 8.270 nan 0.000 0.438 9 Q N 0.670 120.489 119.800 0.032 0.000 2.257 9 Q HA 0.304 4.646 4.340 0.003 0.000 0.255 9 Q C -0.038 175.963 176.000 0.002 0.000 0.920 9 Q CA -0.017 55.791 55.803 0.009 0.000 0.927 9 Q CB 0.978 29.722 28.738 0.010 0.000 1.229 9 Q HN 0.825 nan 8.270 nan 0.000 0.433 10 T N 0.753 115.299 114.554 -0.014 0.000 3.003 10 T HA 0.398 4.750 4.350 0.003 0.000 0.261 10 T C 0.372 175.058 174.700 -0.024 0.000 1.003 10 T CA -0.296 61.794 62.100 -0.017 0.000 0.917 10 T CB 0.430 69.284 68.868 -0.024 0.000 1.084 10 T HN 0.508 nan 8.240 nan 0.000 0.522 11 R N -0.353 120.130 120.500 -0.028 0.000 2.643 11 R HA 0.602 4.944 4.340 0.003 0.000 0.269 11 R C -0.497 175.787 176.300 -0.027 0.000 1.037 11 R CA -0.661 55.420 56.100 -0.032 0.000 0.894 11 R CB 2.052 32.324 30.300 -0.046 0.000 1.238 11 R HN 0.300 nan 8.270 nan 0.000 0.459 12 G N 1.227 110.014 108.800 -0.022 0.000 2.531 12 G HA2 0.224 4.186 3.960 0.003 0.000 0.313 12 G HA3 0.224 4.186 3.960 0.003 0.000 0.313 12 G C 0.488 175.376 174.900 -0.021 0.000 1.238 12 G CA -0.596 44.493 45.100 -0.018 0.000 0.994 12 G HN 0.394 nan 8.290 nan 0.000 0.493 13 L N -0.492 120.722 121.223 -0.015 0.000 2.021 13 L HA -0.113 4.229 4.340 0.003 0.000 0.215 13 L C 2.687 179.547 176.870 -0.017 0.000 1.074 13 L CA 1.679 56.510 54.840 -0.015 0.000 0.760 13 L CB -0.860 41.194 42.059 -0.008 0.000 0.889 13 L HN 0.468 nan 8.230 nan 0.000 0.433 14 L N -0.445 120.769 121.223 -0.015 0.000 2.109 14 L HA 0.028 4.370 4.340 0.003 0.000 0.207 14 L C 2.374 179.232 176.870 -0.020 0.000 1.086 14 L CA 1.925 56.756 54.840 -0.015 0.000 0.760 14 L CB -1.285 40.767 42.059 -0.012 0.000 0.910 14 L HN 0.298 nan 8.230 nan 0.000 0.437 15 G N -1.736 107.050 108.800 -0.023 0.000 2.448 15 G HA2 -0.273 3.689 3.960 0.003 0.000 0.218 15 G HA3 -0.273 3.689 3.960 0.003 0.000 0.218 15 G C 1.821 176.699 174.900 -0.037 0.000 1.135 15 G CA 0.810 45.893 45.100 -0.029 0.000 0.784 15 G HN 0.547 nan 8.290 nan 0.000 0.543 16 C N 0.417 119.694 119.300 -0.038 0.000 2.462 16 C HA 0.048 4.510 4.460 0.003 0.000 0.278 16 C C 2.841 177.805 174.990 -0.043 0.000 1.253 16 C CA 0.940 59.929 59.018 -0.049 0.000 1.713 16 C CB -1.073 26.636 27.740 -0.051 0.000 2.049 16 C HN 0.449 nan 8.230 nan 0.000 0.477 17 I N 1.057 121.608 120.570 -0.031 0.000 2.118 17 I HA -0.227 3.945 4.170 0.003 0.000 0.241 17 I C 2.378 178.479 176.117 -0.026 0.000 1.070 17 I CA 2.176 63.461 61.300 -0.025 0.000 1.327 17 I CB -0.502 37.488 38.000 -0.017 0.000 1.034 17 I HN 0.303 nan 8.210 nan 0.000 0.405 18 I N 0.316 120.870 120.570 -0.026 0.000 2.151 18 I HA -0.327 3.845 4.170 0.003 0.000 0.243 18 I C 2.528 178.626 176.117 -0.032 0.000 1.080 18 I CA 1.916 63.200 61.300 -0.025 0.000 1.339 18 I CB -0.738 37.248 38.000 -0.023 0.000 1.039 18 I HN 0.240 nan 8.210 nan 0.000 0.409 19 T N -0.836 113.693 114.554 -0.041 0.000 2.788 19 T HA -0.195 4.157 4.350 0.003 0.000 0.268 19 T C 2.106 176.772 174.700 -0.057 0.000 1.044 19 T CA 1.594 63.663 62.100 -0.052 0.000 1.139 19 T CB -0.335 68.495 68.868 -0.064 0.000 0.867 19 T HN 0.353 nan 8.240 nan 0.000 0.454 20 S N 0.825 116.493 115.700 -0.054 0.000 2.359 20 S HA -0.060 4.412 4.470 0.003 0.000 0.224 20 S C 1.973 176.551 174.600 -0.037 0.000 1.035 20 S CA 1.061 59.231 58.200 -0.050 0.000 1.018 20 S CB -0.469 62.708 63.200 -0.039 0.000 0.876 20 S HN 0.431 nan 8.310 nan 0.000 0.448 21 L N 0.805 122.011 121.223 -0.029 0.000 2.044 21 L HA -0.051 4.291 4.340 0.003 0.000 0.205 21 L C 2.931 179.787 176.870 -0.023 0.000 1.075 21 L CA 1.680 56.507 54.840 -0.021 0.000 0.747 21 L CB -1.050 40.999 42.059 -0.017 0.000 0.903 21 L HN 0.476 nan 8.230 nan 0.000 0.435 22 T N -3.135 111.402 114.554 -0.028 0.000 2.995 22 T HA 0.028 4.380 4.350 0.003 0.000 0.269 22 T C 1.615 176.295 174.700 -0.034 0.000 1.091 22 T CA 0.534 62.617 62.100 -0.028 0.000 1.128 22 T CB -0.438 68.412 68.868 -0.030 0.000 0.891 22 T HN 0.475 nan 8.240 nan 0.000 0.492 23 G N 1.728 110.501 108.800 -0.044 0.000 2.233 23 G HA2 -0.344 3.618 3.960 0.003 0.000 0.270 23 G HA3 -0.344 3.618 3.960 0.003 0.000 0.270 23 G C 0.116 174.978 174.900 -0.064 0.000 1.011 23 G CA 0.429 45.494 45.100 -0.058 0.000 0.762 23 G HN 0.823 nan 8.290 nan 0.000 0.511 24 R N 0.334 120.800 120.500 -0.057 0.000 2.337 24 R HA 0.469 4.811 4.340 0.003 0.000 0.319 24 R C -1.561 174.703 176.300 -0.060 0.000 0.954 24 R CA -0.729 55.338 56.100 -0.054 0.000 0.840 24 R CB 0.785 31.061 30.300 -0.041 0.000 1.164 24 R HN 0.078 nan 8.270 nan 0.000 0.472 25 D N 3.321 123.679 120.400 -0.070 0.000 2.440 25 D HA 0.178 4.820 4.640 0.003 0.000 0.239 25 D C -0.090 176.174 176.300 -0.061 0.000 1.084 25 D CA -0.380 53.577 54.000 -0.072 0.000 0.843 25 D CB 1.414 42.156 40.800 -0.096 0.000 1.097 25 D HN 0.356 nan 8.370 nan 0.000 0.531 26 K N 2.123 122.494 120.400 -0.049 0.000 2.374 26 K HA 0.126 4.448 4.320 0.003 0.000 0.196 26 K C 0.051 176.629 176.600 -0.037 0.000 1.023 26 K CA -0.259 56.004 56.287 -0.040 0.000 1.103 26 K CB 0.103 32.584 32.500 -0.032 0.000 0.848 26 K HN 0.337 nan 8.250 nan 0.000 0.528 27 N N 2.782 121.457 118.700 -0.042 0.000 2.479 27 N HA -0.033 4.709 4.740 0.003 0.000 0.257 27 N C 0.069 175.558 175.510 -0.035 0.000 1.232 27 N CA 0.124 53.153 53.050 -0.036 0.000 0.920 27 N CB 0.583 39.046 38.487 -0.041 0.000 1.105 27 N HN 0.131 nan 8.380 nan 0.000 0.444 28 Q N -0.599 119.186 119.800 -0.025 0.000 2.373 28 Q HA 0.435 4.777 4.340 0.003 0.000 0.255 28 Q C -0.722 175.264 176.000 -0.025 0.000 0.980 28 Q CA -0.466 55.324 55.803 -0.022 0.000 0.882 28 Q CB 0.449 29.180 28.738 -0.012 0.000 1.249 28 Q HN 0.202 nan 8.270 nan 0.000 0.438 29 V N 1.995 121.893 119.914 -0.027 0.000 2.472 29 V HA 0.481 4.604 4.120 0.003 0.000 0.290 29 V C -0.069 176.015 176.094 -0.017 0.000 1.037 29 V CA -0.604 61.679 62.300 -0.029 0.000 0.908 29 V CB 1.216 33.015 31.823 -0.040 0.000 0.985 29 V HN 0.897 nan 8.190 nan 0.000 0.454 30 E N 1.348 121.538 120.200 -0.017 0.000 2.429 30 E HA 0.683 5.035 4.350 0.003 0.000 0.276 30 E C -0.002 176.581 176.600 -0.029 0.000 0.953 30 E CA -0.078 56.315 56.400 -0.012 0.000 0.787 30 E CB 2.463 32.166 29.700 0.006 0.000 1.307 30 E HN 1.112 nan 8.360 nan 0.000 0.458 31 G N 1.057 109.837 108.800 -0.033 0.000 2.698 31 G HA2 -0.233 3.729 3.960 0.003 0.000 0.225 31 G HA3 -0.233 3.729 3.960 0.003 0.000 0.225 31 G C -0.069 174.813 174.900 -0.030 0.000 1.345 31 G CA 0.112 45.178 45.100 -0.058 0.000 0.871 31 G HN 0.554 nan 8.290 nan 0.000 0.540 32 E N -1.621 118.561 120.200 -0.030 0.000 2.399 32 E HA 0.378 4.730 4.350 0.003 0.000 0.205 32 E C 0.745 177.360 176.600 0.025 0.000 0.906 32 E CA 0.615 57.019 56.400 0.007 0.000 0.998 32 E CB 1.093 30.800 29.700 0.011 0.000 1.002 32 E HN 0.551 nan 8.360 nan 0.000 0.501 33 V N 2.276 122.191 119.914 0.001 0.000 2.495 33 V HA 0.343 4.466 4.120 0.003 0.000 0.298 33 V C -0.510 175.580 176.094 -0.008 0.000 1.031 33 V CA -0.928 61.384 62.300 0.019 0.000 0.871 33 V CB 1.689 33.523 31.823 0.019 0.000 0.988 33 V HN 0.032 nan 8.190 nan 0.000 0.432 34 Q N 3.774 123.575 119.800 0.001 0.000 2.282 34 Q HA 0.587 4.929 4.340 0.003 0.000 0.260 34 Q C -0.665 175.297 176.000 -0.063 0.000 0.964 34 Q CA -0.492 55.287 55.803 -0.041 0.000 0.880 34 Q CB 2.772 31.478 28.738 -0.054 0.000 1.286 34 Q HN 0.662 nan 8.270 nan 0.000 0.445 35 I N 2.719 123.235 120.570 -0.090 0.000 2.352 35 I HA 0.255 4.427 4.170 0.003 0.000 0.290 35 I C 0.361 176.363 176.117 -0.193 0.000 1.036 35 I CA -0.784 60.442 61.300 -0.122 0.000 1.336 35 I CB 0.738 38.680 38.000 -0.096 0.000 1.407 35 I HN 0.245 nan 8.210 nan 0.000 0.497 36 V N 2.088 121.812 119.914 -0.316 0.000 2.864 36 V HA 0.726 4.848 4.120 0.003 0.000 0.314 36 V C -0.339 175.410 176.094 -0.575 0.000 1.073 36 V CA -0.361 61.667 62.300 -0.453 0.000 0.956 36 V CB 1.941 33.442 31.823 -0.536 0.000 1.023 36 V HN 0.656 nan 8.190 nan 0.000 0.435 37 S N 1.263 116.717 115.700 -0.410 0.000 2.548 37 S HA 0.842 5.314 4.470 0.003 0.000 0.286 37 S C -0.023 174.477 174.600 -0.166 0.000 1.098 37 S CA -0.027 58.012 58.200 -0.268 0.000 0.930 37 S CB 2.102 65.216 63.200 -0.145 0.000 1.070 37 S HN 1.360 nan 8.310 nan 0.000 0.480 38 T N 0.051 114.588 114.554 -0.028 0.000 2.876 38 T HA 0.723 5.075 4.350 0.003 0.000 0.277 38 T C 1.546 176.257 174.700 0.020 0.000 0.997 38 T CA -0.119 62.000 62.100 0.032 0.000 0.966 38 T CB 0.327 69.269 68.868 0.123 0.000 1.312 38 T HN 0.542 nan 8.240 nan 0.000 0.598 39 A N 0.728 123.563 122.820 0.025 0.000 1.883 39 A HA -0.049 4.274 4.320 0.003 0.000 0.217 39 A C 2.406 180.008 177.584 0.030 0.000 1.186 39 A CA 2.565 54.614 52.037 0.019 0.000 0.624 39 A CB -1.735 17.276 19.000 0.018 0.000 0.822 39 A HN 1.100 nan 8.150 nan 0.000 0.444 40 T N -4.451 110.132 114.554 0.048 0.000 3.022 40 T HA 0.394 4.746 4.350 0.003 0.000 0.250 40 T C 0.511 175.257 174.700 0.077 0.000 1.060 40 T CA 0.244 62.376 62.100 0.052 0.000 1.013 40 T CB 0.148 69.044 68.868 0.047 0.000 0.982 40 T HN 0.456 nan 8.240 nan 0.000 0.508 41 Q N 0.137 120.005 119.800 0.114 0.000 2.435 41 Q HA 0.563 4.905 4.340 0.003 0.000 0.282 41 Q C -1.697 174.432 176.000 0.216 0.000 1.020 41 Q CA -0.630 55.285 55.803 0.186 0.000 0.820 41 Q CB 2.702 31.585 28.738 0.242 0.000 1.436 41 Q HN 0.230 nan 8.270 nan 0.000 0.395 42 T N 1.400 116.091 114.554 0.228 0.000 2.916 42 T HA 0.835 5.187 4.350 0.003 0.000 0.298 42 T C -1.487 173.334 174.700 0.203 0.000 1.031 42 T CA -0.280 61.857 62.100 0.062 0.000 0.993 42 T CB 0.530 69.381 68.868 -0.027 0.000 1.045 42 T HN 0.487 nan 8.240 nan 0.000 0.454 43 F N 2.385 122.321 119.950 -0.023 0.000 3.461 43 F HA 0.787 5.316 4.527 0.003 0.000 0.328 43 F C -2.224 173.571 175.800 -0.008 0.000 1.160 43 F CA -1.501 56.485 58.000 -0.023 0.000 0.879 43 F CB 0.722 39.699 39.000 -0.040 0.000 1.559 43 F HN 0.474 nan 8.300 nan 0.000 0.510 44 L N 1.041 122.410 121.223 0.244 0.000 2.341 44 L HA 0.926 5.269 4.340 0.003 0.000 0.267 44 L C -0.784 176.216 176.870 0.218 0.000 1.009 44 L CA -1.233 53.683 54.840 0.128 0.000 0.819 44 L CB 1.960 44.100 42.059 0.134 0.000 1.323 44 L HN 0.970 nan 8.230 nan 0.000 0.425 45 A N 0.669 123.581 122.820 0.153 0.000 2.414 45 A HA 0.845 5.167 4.320 0.003 0.000 0.306 45 A C -0.813 176.886 177.584 0.191 0.000 1.054 45 A CA -0.431 51.744 52.037 0.230 0.000 0.724 45 A CB 1.816 20.958 19.000 0.237 0.000 1.267 45 A HN 0.586 nan 8.150 nan 0.000 0.418 46 T N 1.100 115.803 114.554 0.249 0.000 2.841 46 T HA 0.434 4.786 4.350 0.003 0.000 0.283 46 T C -0.561 174.306 174.700 0.278 0.000 1.000 46 T CA -0.220 62.010 62.100 0.216 0.000 0.977 46 T CB 0.864 69.853 68.868 0.201 0.000 0.979 46 T HN 0.695 nan 8.240 nan 0.000 0.446 47 C N 4.245 123.665 119.300 0.200 0.000 2.303 47 C HA 0.624 5.086 4.460 0.003 0.000 0.341 47 C C 0.220 175.352 174.990 0.236 0.000 1.244 47 C CA -0.819 58.324 59.018 0.207 0.000 1.765 47 C CB -1.805 26.002 27.740 0.112 0.000 2.379 47 C HN 0.713 nan 8.230 nan 0.000 0.530 48 I N 3.133 123.929 120.570 0.378 0.000 2.533 48 I HA 0.335 4.507 4.170 0.003 0.000 0.290 48 I C 0.165 176.485 176.117 0.339 0.000 1.056 48 I CA -0.349 61.132 61.300 0.301 0.000 1.057 48 I CB 1.340 39.475 38.000 0.225 0.000 1.240 48 I HN 0.780 nan 8.210 nan 0.000 0.423 49 N N 4.224 123.036 118.700 0.188 0.000 2.738 49 N HA -0.207 4.535 4.740 0.003 0.000 0.249 49 N C 0.892 176.491 175.510 0.149 0.000 1.047 49 N CA 0.588 53.734 53.050 0.159 0.000 0.707 49 N CB -0.627 37.973 38.487 0.189 0.000 0.937 49 N HN 1.212 nan 8.380 nan 0.000 0.545 50 G N -2.270 106.596 108.800 0.110 0.000 2.189 50 G HA2 -0.323 3.640 3.960 0.003 0.000 0.267 50 G HA3 -0.323 3.640 3.960 0.003 0.000 0.267 50 G C 0.081 175.008 174.900 0.045 0.000 0.975 50 G CA 0.527 45.670 45.100 0.072 0.000 0.644 50 G HN 0.452 nan 8.290 nan 0.000 0.537 51 V N 0.064 119.999 119.914 0.035 0.000 2.680 51 V HA 0.631 4.753 4.120 0.003 0.000 0.309 51 V C 0.445 176.394 176.094 -0.242 0.000 1.052 51 V CA -0.499 61.694 62.300 -0.178 0.000 0.908 51 V CB 1.940 33.475 31.823 -0.481 0.000 1.001 51 V HN 0.697 nan 8.190 nan 0.000 0.431 52 C N 5.504 124.690 119.300 -0.191 0.000 2.255 52 C HA 0.740 5.202 4.460 0.003 0.000 0.326 52 C C -0.802 174.200 174.990 0.021 0.000 1.258 52 C CA -0.717 58.315 59.018 0.023 0.000 1.676 52 C CB -0.937 26.883 27.740 0.134 0.000 2.314 52 C HN 0.833 nan 8.230 nan 0.000 0.509 53 W N 3.785 125.203 121.300 0.198 0.000 2.647 53 W HA 0.738 5.399 4.660 0.003 0.000 0.353 53 W C 0.494 177.113 176.519 0.167 0.000 1.080 53 W CA -0.230 57.195 57.345 0.133 0.000 1.208 53 W CB 1.817 31.325 29.460 0.080 0.000 1.396 53 W HN 0.784 nan 8.180 nan 0.000 0.573 54 T N -0.766 114.019 114.554 0.384 0.000 2.658 54 T HA 0.424 4.776 4.350 0.003 0.000 0.305 54 T C -1.511 173.290 174.700 0.168 0.000 1.551 54 T CA -0.732 61.552 62.100 0.307 0.000 0.985 54 T CB 0.242 69.382 68.868 0.453 0.000 1.731 54 T HN 0.544 nan 8.240 nan 0.000 0.486 55 V N 2.317 122.252 119.914 0.035 0.000 2.546 55 V HA 0.448 4.570 4.120 0.003 0.000 0.284 55 V C 1.167 177.158 176.094 -0.171 0.000 1.050 55 V CA -0.370 61.858 62.300 -0.120 0.000 0.981 55 V CB 0.487 32.065 31.823 -0.410 0.000 0.990 55 V HN 0.923 nan 8.190 nan 0.000 0.474 56 Y N 4.256 124.474 120.300 -0.137 0.000 2.224 56 Y HA -0.236 4.317 4.550 0.005 0.000 0.289 56 Y C 2.531 178.354 175.900 -0.128 0.000 1.146 56 Y CA 2.415 60.456 58.100 -0.098 0.000 1.182 56 Y CB -0.231 38.210 38.460 -0.032 0.000 0.983 56 Y HN 0.923 nan 8.280 nan 0.000 0.524 57 H N -2.151 116.890 119.070 -0.047 0.000 2.561 57 H HA 0.056 4.613 4.556 0.003 0.000 0.278 57 H C 1.728 176.869 175.328 -0.312 0.000 1.014 57 H CA 1.072 57.036 56.048 -0.140 0.000 1.211 57 H CB -0.278 29.440 29.762 -0.073 0.000 1.365 57 H HN 0.489 nan 8.280 nan 0.000 0.594 58 G N 0.188 108.501 108.800 -0.811 0.000 2.742 58 G HA2 0.176 4.138 3.960 0.003 0.000 0.204 58 G HA3 0.176 4.138 3.960 0.003 0.000 0.204 58 G C 1.791 176.462 174.900 -0.381 0.000 1.126 58 G CA 0.397 44.922 45.100 -0.959 0.000 0.829 58 G HN 0.495 nan 8.290 nan 0.000 0.574 59 A N 0.119 122.838 122.820 -0.168 0.000 2.016 59 A HA 0.467 4.789 4.320 0.003 0.000 0.217 59 A C 2.077 179.618 177.584 -0.072 0.000 1.162 59 A CA 1.620 53.758 52.037 0.168 0.000 0.662 59 A CB -0.847 18.363 19.000 0.349 0.000 0.812 59 A HN 1.677 nan 8.150 nan 0.000 0.450 60 G N -0.589 107.949 108.800 -0.436 0.000 2.611 60 G HA2 -0.399 3.563 3.960 0.003 0.000 0.301 60 G HA3 -0.399 3.563 3.960 0.003 0.000 0.301 60 G C 0.917 175.603 174.900 -0.358 0.000 1.233 60 G CA 1.803 46.486 45.100 -0.695 0.000 0.993 60 G HN 1.240 nan 8.290 nan 0.000 0.553 61 T N -0.579 113.908 114.554 -0.112 0.000 3.122 61 T HA 0.415 4.767 4.350 0.003 0.000 0.250 61 T C 1.102 175.849 174.700 0.078 0.000 1.067 61 T CA 0.577 62.696 62.100 0.031 0.000 0.966 61 T CB 0.082 68.995 68.868 0.076 0.000 1.002 61 T HN 0.688 nan 8.240 nan 0.000 0.542 62 R N 2.804 123.375 120.500 0.118 0.000 2.698 62 R HA 0.264 4.606 4.340 0.003 0.000 0.266 62 R C 0.860 177.372 176.300 0.354 0.000 1.026 62 R CA 0.223 56.440 56.100 0.195 0.000 1.102 62 R CB 0.235 30.652 30.300 0.196 0.000 0.978 62 R HN 0.486 nan 8.270 nan 0.000 0.436 63 T N -0.412 114.286 114.554 0.241 0.000 2.788 63 T HA 0.348 4.700 4.350 0.003 0.000 0.287 63 T C 0.473 175.186 174.700 0.020 0.000 1.007 63 T CA -0.731 61.523 62.100 0.257 0.000 1.005 63 T CB 0.824 69.749 68.868 0.094 0.000 1.012 63 T HN 0.486 nan 8.240 nan 0.000 0.530 64 I N 0.827 121.184 120.570 -0.354 0.000 2.412 64 I HA 0.589 4.761 4.170 0.003 0.000 0.296 64 I C 0.321 176.216 176.117 -0.370 0.000 0.987 64 I CA -1.119 59.760 61.300 -0.703 0.000 1.180 64 I CB 1.217 38.271 38.000 -1.578 0.000 1.340 64 I HN 0.986 nan 8.210 nan 0.000 0.455 65 A N 5.506 128.149 122.820 -0.294 0.000 2.477 65 A HA 0.534 4.856 4.320 0.003 0.000 0.246 65 A C -0.052 177.419 177.584 -0.188 0.000 1.078 65 A CA 0.311 52.234 52.037 -0.190 0.000 0.770 65 A CB 0.101 19.008 19.000 -0.154 0.000 1.011 65 A HN 0.798 nan 8.150 nan 0.000 0.494 66 S N 1.569 117.189 115.700 -0.134 0.000 2.651 66 S HA 0.712 5.184 4.470 0.003 0.000 0.279 66 S C -2.652 171.901 174.600 -0.078 0.000 1.148 66 S CA -1.137 56.995 58.200 -0.112 0.000 0.837 66 S CB 1.437 64.572 63.200 -0.107 0.000 1.138 66 S HN 0.225 nan 8.310 nan 0.000 0.478 67 P HA 0.071 nan 4.420 nan 0.000 0.226 67 P C 0.210 177.485 177.300 -0.041 0.000 1.146 67 P CA 1.101 64.172 63.100 -0.048 0.000 0.773 67 P CB -0.064 31.612 31.700 -0.041 0.000 0.772 68 K N -1.218 119.156 120.400 -0.044 0.000 2.478 68 K HA 0.408 4.731 4.320 0.003 0.000 0.205 68 K C 0.723 177.302 176.600 -0.035 0.000 1.033 68 K CA 0.068 56.334 56.287 -0.035 0.000 1.091 68 K CB 0.616 33.098 32.500 -0.030 0.000 0.844 68 K HN 0.080 nan 8.250 nan 0.000 0.507 69 G N 1.733 110.507 108.800 -0.043 0.000 2.627 69 G HA2 -0.190 3.772 3.960 0.003 0.000 0.214 69 G HA3 -0.190 3.772 3.960 0.003 0.000 0.214 69 G C -2.886 171.983 174.900 -0.052 0.000 1.331 69 G CA -1.274 43.801 45.100 -0.043 0.000 0.891 69 G HN -0.056 nan 8.290 nan 0.000 0.539 70 P HA 0.460 nan 4.420 nan 0.000 0.269 70 P C -0.299 176.983 177.300 -0.029 0.000 1.209 70 P CA -0.308 62.765 63.100 -0.046 0.000 0.776 70 P CB 1.233 32.920 31.700 -0.022 0.000 0.876 71 V N 4.864 124.759 119.914 -0.033 0.000 2.487 71 V HA 0.299 4.421 4.120 0.003 0.000 0.298 71 V C 0.358 176.535 176.094 0.137 0.000 1.028 71 V CA -0.753 61.557 62.300 0.017 0.000 0.860 71 V CB 1.687 33.499 31.823 -0.019 0.000 0.991 71 V HN 0.477 nan 8.190 nan 0.000 0.427 72 I N 3.713 124.360 120.570 0.128 0.000 2.696 72 I HA 0.185 4.357 4.170 0.003 0.000 0.284 72 I C 0.848 177.071 176.117 0.176 0.000 1.129 72 I CA 0.342 61.731 61.300 0.148 0.000 1.410 72 I CB 0.945 38.976 38.000 0.052 0.000 1.399 72 I HN 0.677 nan 8.210 nan 0.000 0.579 73 Q N 6.030 125.873 119.800 0.072 0.000 2.315 73 Q HA -0.004 4.338 4.340 0.003 0.000 0.289 73 Q C 0.672 176.544 176.000 -0.214 0.000 1.044 73 Q CA 0.507 56.167 55.803 -0.238 0.000 0.920 73 Q CB 0.759 29.271 28.738 -0.377 0.000 1.214 73 Q HN 0.711 nan 8.270 nan 0.000 0.392 74 M N 1.465 120.867 119.600 -0.330 0.000 2.388 74 M HA -0.007 4.475 4.480 0.003 0.000 0.265 74 M C -0.620 175.225 176.300 -0.757 0.000 1.088 74 M CA 1.126 56.088 55.300 -0.564 0.000 1.134 74 M CB 0.538 32.669 32.600 -0.783 0.000 1.384 74 M HN 0.526 nan 8.290 nan 0.000 0.447 75 Y N -1.409 118.783 120.300 -0.181 0.000 2.504 75 Y HA 0.398 4.950 4.550 0.003 0.000 0.344 75 Y C -0.624 175.229 175.900 -0.079 0.000 1.023 75 Y CA -1.368 56.683 58.100 -0.082 0.000 1.020 75 Y CB 1.783 40.244 38.460 0.002 0.000 1.282 75 Y HN -0.279 nan 8.280 nan 0.000 0.454 76 T N 2.217 116.853 114.554 0.138 0.000 3.143 76 T HA 0.291 4.643 4.350 0.003 0.000 0.312 76 T C -1.490 173.240 174.700 0.050 0.000 0.986 76 T CA -0.918 61.230 62.100 0.080 0.000 1.024 76 T CB 0.946 69.844 68.868 0.051 0.000 1.030 76 T HN 0.504 nan 8.240 nan 0.000 0.448 77 N N 2.977 121.687 118.700 0.017 0.000 2.648 77 N HA 0.235 4.977 4.740 0.003 0.000 0.261 77 N C 0.792 176.203 175.510 -0.166 0.000 1.138 77 N CA -0.576 52.445 53.050 -0.049 0.000 0.804 77 N CB 0.924 39.416 38.487 0.008 0.000 1.237 77 N HN 0.271 nan 8.380 nan 0.000 0.532 78 V N 1.634 121.351 119.914 -0.328 0.000 2.407 78 V HA -0.176 3.946 4.120 0.003 0.000 0.248 78 V C 1.332 177.264 176.094 -0.270 0.000 1.055 78 V CA 1.695 63.667 62.300 -0.546 0.000 1.049 78 V CB -0.234 31.218 31.823 -0.618 0.000 0.662 78 V HN 0.537 nan 8.190 nan 0.000 0.455 79 D N -0.426 119.875 120.400 -0.165 0.000 2.123 79 D HA -0.138 4.504 4.640 0.003 0.000 0.200 79 D C 2.239 178.492 176.300 -0.078 0.000 0.976 79 D CA 0.978 54.915 54.000 -0.104 0.000 0.831 79 D CB -0.216 40.536 40.800 -0.080 0.000 0.974 79 D HN 0.344 nan 8.370 nan 0.000 0.469 80 Q N 0.268 120.025 119.800 -0.072 0.000 2.436 80 Q HA -0.042 4.300 4.340 0.003 0.000 0.209 80 Q C -0.352 175.635 176.000 -0.021 0.000 0.965 80 Q CA 0.565 56.337 55.803 -0.052 0.000 0.910 80 Q CB -0.023 28.682 28.738 -0.055 0.000 0.980 80 Q HN 0.106 nan 8.270 nan 0.000 0.491 81 D N -1.502 118.887 120.400 -0.017 0.000 2.746 81 D HA -0.189 4.453 4.640 0.003 0.000 0.236 81 D C -1.561 174.808 176.300 0.116 0.000 1.129 81 D CA 0.394 54.439 54.000 0.075 0.000 0.691 81 D CB -1.113 39.750 40.800 0.105 0.000 1.077 81 D HN 0.191 nan 8.370 nan 0.000 0.432 82 L N -0.318 120.968 121.223 0.106 0.000 2.431 82 L HA 0.832 5.174 4.340 0.003 0.000 0.266 82 L C -1.361 175.625 176.870 0.193 0.000 0.978 82 L CA -0.744 54.180 54.840 0.140 0.000 0.822 82 L CB 2.327 44.432 42.059 0.077 0.000 1.310 82 L HN -0.115 nan 8.230 nan 0.000 0.409 83 V N 2.690 122.722 119.914 0.198 0.000 3.049 83 V HA 0.978 5.100 4.120 0.003 0.000 0.309 83 V C -0.256 175.789 176.094 -0.082 0.000 1.148 83 V CA -0.044 62.252 62.300 -0.006 0.000 0.990 83 V CB 2.275 33.983 31.823 -0.192 0.000 1.039 83 V HN 0.981 nan 8.190 nan 0.000 0.430 84 G N 2.248 110.816 108.800 -0.388 0.000 2.753 84 G HA2 0.603 4.565 3.960 0.003 0.000 0.297 84 G HA3 0.603 4.565 3.960 0.003 0.000 0.297 84 G C -1.755 172.796 174.900 -0.581 0.000 1.430 84 G CA -0.402 44.343 45.100 -0.591 0.000 1.040 84 G HN 0.481 nan 8.290 nan 0.000 0.530 85 W N 0.734 121.892 121.300 -0.236 0.000 2.655 85 W HA 0.456 5.118 4.660 0.004 0.000 0.358 85 W C -2.263 174.127 176.519 -0.214 0.000 1.100 85 W CA -2.043 55.191 57.345 -0.184 0.000 1.195 85 W CB 1.877 31.266 29.460 -0.118 0.000 1.403 85 W HN 0.281 nan 8.180 nan 0.000 0.589 86 P HA 0.070 nan 4.420 nan 0.000 0.268 86 P C -0.315 176.999 177.300 0.024 0.000 1.205 86 P CA 0.194 63.297 63.100 0.006 0.000 0.771 86 P CB 0.317 32.015 31.700 -0.002 0.000 0.858 87 A N 5.393 128.215 122.820 0.004 0.000 2.520 87 A HA 0.322 4.644 4.320 0.003 0.000 0.245 87 A C -1.913 175.668 177.584 -0.006 0.000 1.072 87 A CA -0.938 51.105 52.037 0.010 0.000 0.761 87 A CB -1.349 17.663 19.000 0.019 0.000 1.004 87 A HN 0.421 nan 8.150 nan 0.000 0.499 88 P HA 0.018 nan 4.420 nan 0.000 0.265 88 P C -0.357 176.927 177.300 -0.026 0.000 1.187 88 P CA 0.102 63.176 63.100 -0.042 0.000 0.766 88 P CB 0.353 32.016 31.700 -0.063 0.000 0.820 89 Q N 1.776 121.560 119.800 -0.028 0.000 2.269 89 Q HA 0.146 4.488 4.340 0.003 0.000 0.300 89 Q C 1.607 177.596 176.000 -0.018 0.000 1.070 89 Q CA 1.718 57.510 55.803 -0.019 0.000 0.957 89 Q CB -0.241 28.485 28.738 -0.021 0.000 1.131 89 Q HN 0.908 nan 8.270 nan 0.000 0.377 90 G N 1.868 110.662 108.800 -0.010 0.000 2.234 90 G HA2 -0.316 3.646 3.960 0.003 0.000 0.235 90 G HA3 -0.316 3.646 3.960 0.003 0.000 0.235 90 G C 0.400 175.297 174.900 -0.006 0.000 0.997 90 G CA 0.380 45.475 45.100 -0.007 0.000 0.623 90 G HN 0.814 nan 8.290 nan 0.000 0.514 91 S N -0.455 115.241 115.700 -0.007 0.000 2.617 91 S HA 0.675 5.147 4.470 0.003 0.000 0.259 91 S C 0.143 174.748 174.600 0.008 0.000 1.301 91 S CA 0.571 58.770 58.200 -0.002 0.000 0.984 91 S CB 1.872 65.072 63.200 0.000 0.000 0.954 91 S HN 0.854 nan 8.310 nan 0.000 0.572 92 R N -0.199 120.309 120.500 0.012 0.000 2.628 92 R HA 0.532 4.874 4.340 0.003 0.000 0.288 92 R C -1.215 175.104 176.300 0.030 0.000 0.980 92 R CA -0.240 55.871 56.100 0.018 0.000 0.891 92 R CB 2.072 32.379 30.300 0.011 0.000 1.188 92 R HN 0.744 nan 8.270 nan 0.000 0.450 93 S N 3.307 119.029 115.700 0.037 0.000 2.541 93 S HA 0.442 4.914 4.470 0.003 0.000 0.283 93 S C -0.201 174.424 174.600 0.041 0.000 1.196 93 S CA -0.679 57.554 58.200 0.056 0.000 1.062 93 S CB 0.822 64.063 63.200 0.069 0.000 1.009 93 S HN 0.410 nan 8.310 nan 0.000 0.502 94 L N 2.070 123.326 121.223 0.055 0.000 2.439 94 L HA 0.222 4.564 4.340 0.003 0.000 0.269 94 L C 0.754 177.618 176.870 -0.009 0.000 1.179 94 L CA -0.087 54.772 54.840 0.033 0.000 0.828 94 L CB 0.359 42.452 42.059 0.056 0.000 1.106 94 L HN 0.502 nan 8.230 nan 0.000 0.467 95 T N 3.440 117.934 114.554 -0.099 0.000 2.806 95 T HA 0.270 4.622 4.350 0.003 0.000 0.290 95 T C -2.305 172.302 174.700 -0.154 0.000 0.966 95 T CA -1.044 60.925 62.100 -0.217 0.000 1.060 95 T CB 1.268 69.800 68.868 -0.560 0.000 0.927 95 T HN 0.306 nan 8.240 nan 0.000 0.485 96 P HA 0.083 nan 4.420 nan 0.000 0.266 96 P C -0.140 177.169 177.300 0.016 0.000 1.195 96 P CA -0.522 62.562 63.100 -0.026 0.000 0.768 96 P CB 0.321 32.005 31.700 -0.027 0.000 0.838 97 C N 3.396 122.740 119.300 0.075 0.000 2.637 97 C HA 0.262 4.724 4.460 0.003 0.000 0.418 97 C C 1.505 176.545 174.990 0.084 0.000 1.319 97 C CA 0.790 59.886 59.018 0.130 0.000 1.949 97 C CB -1.144 26.644 27.740 0.079 0.000 2.639 97 C HN 0.764 nan 8.230 nan 0.000 0.594 98 T N 0.547 115.164 114.554 0.106 0.000 3.170 98 T HA 0.069 4.421 4.350 0.003 0.000 0.288 98 T C 0.877 175.606 174.700 0.049 0.000 0.992 98 T CA 0.421 62.559 62.100 0.064 0.000 0.909 98 T CB -0.837 68.067 68.868 0.061 0.000 1.133 98 T HN 0.947 nan 8.240 nan 0.000 0.530 99 C N 0.333 119.659 119.300 0.044 0.000 2.799 99 C HA 0.691 5.153 4.460 0.003 0.000 0.267 99 C C 2.337 177.336 174.990 0.015 0.000 1.257 99 C CA -0.103 58.929 59.018 0.023 0.000 1.702 99 C CB -1.311 26.433 27.740 0.007 0.000 1.934 99 C HN 0.780 nan 8.230 nan 0.000 0.594 100 G N 1.770 110.581 108.800 0.018 0.000 2.212 100 G HA2 -0.288 3.674 3.960 0.003 0.000 0.267 100 G HA3 -0.288 3.674 3.960 0.003 0.000 0.267 100 G C 0.305 175.209 174.900 0.006 0.000 1.002 100 G CA 0.854 45.963 45.100 0.014 0.000 0.729 100 G HN 1.117 nan 8.290 nan 0.000 0.517 101 S N -1.024 114.676 115.700 0.001 0.000 2.566 101 S HA 0.409 4.881 4.470 0.003 0.000 0.280 101 S C 1.498 176.086 174.600 -0.020 0.000 1.343 101 S CA 0.909 59.105 58.200 -0.008 0.000 1.036 101 S CB 0.990 64.186 63.200 -0.006 0.000 0.866 101 S HN 0.528 nan 8.310 nan 0.000 0.526 102 S N 1.336 117.019 115.700 -0.028 0.000 2.539 102 S HA 0.201 4.673 4.470 0.003 0.000 0.221 102 S C -0.723 173.824 174.600 -0.089 0.000 0.987 102 S CA -0.395 57.781 58.200 -0.041 0.000 0.929 102 S CB 0.037 63.224 63.200 -0.022 0.000 0.832 102 S HN 0.710 nan 8.310 nan 0.000 0.492 103 D N 2.378 122.712 120.400 -0.110 0.000 2.396 103 D HA 0.333 4.975 4.640 0.003 0.000 0.225 103 D C -0.382 175.694 176.300 -0.374 0.000 1.121 103 D CA 0.014 53.881 54.000 -0.222 0.000 0.853 103 D CB 1.015 41.739 40.800 -0.126 0.000 1.043 103 D HN 0.262 nan 8.370 nan 0.000 0.500 104 L N 1.599 122.517 121.223 -0.509 0.000 2.332 104 L HA 0.511 4.853 4.340 0.003 0.000 0.269 104 L C -0.738 175.630 176.870 -0.837 0.000 1.016 104 L CA -1.087 53.464 54.840 -0.482 0.000 0.809 104 L CB 1.040 42.892 42.059 -0.345 0.000 1.280 104 L HN 0.245 nan 8.230 nan 0.000 0.447 105 Y N 1.429 121.670 120.300 -0.098 0.000 2.322 105 Y HA 0.362 4.913 4.550 0.003 0.000 0.324 105 Y C -0.507 175.345 175.900 -0.079 0.000 1.027 105 Y CA -0.730 57.326 58.100 -0.074 0.000 1.179 105 Y CB 1.827 40.258 38.460 -0.049 0.000 1.136 105 Y HN 0.256 nan 8.280 nan 0.000 0.449 106 L N 4.862 126.094 121.223 0.014 0.000 2.290 106 L HA 0.585 4.927 4.340 0.003 0.000 0.284 106 L C -0.882 176.013 176.870 0.041 0.000 1.078 106 L CA -0.555 54.268 54.840 -0.027 0.000 0.815 106 L CB 0.809 42.780 42.059 -0.146 0.000 1.162 106 L HN 0.399 nan 8.230 nan 0.000 0.435 107 V N 5.351 125.299 119.914 0.056 0.000 2.383 107 V HA 0.372 4.494 4.120 0.003 0.000 0.275 107 V C 0.730 176.876 176.094 0.085 0.000 1.036 107 V CA -0.398 61.945 62.300 0.072 0.000 0.889 107 V CB 1.038 32.896 31.823 0.059 0.000 0.985 107 V HN 0.918 nan 8.190 nan 0.000 0.459 108 T N 4.505 119.115 114.554 0.093 0.000 2.874 108 T HA 0.224 4.576 4.350 0.003 0.000 0.281 108 T C 1.426 176.120 174.700 -0.010 0.000 0.994 108 T CA -0.464 61.684 62.100 0.080 0.000 1.015 108 T CB 0.856 69.815 68.868 0.151 0.000 1.028 108 T HN 0.858 nan 8.240 nan 0.000 0.523 109 R N 1.213 121.636 120.500 -0.129 0.000 2.193 109 R HA -0.073 4.269 4.340 0.003 0.000 0.229 109 R C 1.059 177.179 176.300 -0.301 0.000 1.110 109 R CA 1.495 57.459 56.100 -0.227 0.000 0.988 109 R CB -0.367 29.774 30.300 -0.265 0.000 0.871 109 R HN 0.594 nan 8.270 nan 0.000 0.458 110 H N 0.654 119.692 119.070 -0.053 0.000 2.547 110 H HA 0.292 4.849 4.556 0.002 0.000 0.266 110 H C 0.877 176.215 175.328 0.017 0.000 0.988 110 H CA 0.514 56.539 56.048 -0.040 0.000 1.147 110 H CB 0.501 30.200 29.762 -0.105 0.000 1.365 110 H HN 0.448 nan 8.280 nan 0.000 0.589 111 A N 1.143 124.017 122.820 0.089 0.000 2.925 111 A HA -0.184 4.138 4.320 0.003 0.000 0.265 111 A C -0.424 177.233 177.584 0.121 0.000 1.419 111 A CA 0.756 52.847 52.037 0.089 0.000 0.807 111 A CB -1.795 17.258 19.000 0.089 0.000 1.043 111 A HN 0.348 nan 8.150 nan 0.000 0.600 112 D N -0.901 119.595 120.400 0.161 0.000 2.277 112 D HA 0.576 5.218 4.640 0.003 0.000 0.250 112 D C 0.044 176.429 176.300 0.141 0.000 1.032 112 D CA -0.148 53.956 54.000 0.173 0.000 0.947 112 D CB 1.657 42.626 40.800 0.281 0.000 1.159 112 D HN 0.291 nan 8.370 nan 0.000 0.460 113 V N 2.330 122.313 119.914 0.114 0.000 2.376 113 V HA 0.337 4.459 4.120 0.003 0.000 0.287 113 V C 0.173 176.339 176.094 0.120 0.000 1.015 113 V CA -0.776 61.586 62.300 0.103 0.000 0.834 113 V CB 1.023 32.880 31.823 0.057 0.000 1.001 113 V HN 0.381 nan 8.190 nan 0.000 0.428 114 I N 3.599 124.237 120.570 0.113 0.000 2.441 114 I HA 0.720 4.892 4.170 0.003 0.000 0.295 114 I C -2.551 173.613 176.117 0.077 0.000 0.994 114 I CA -2.669 58.677 61.300 0.077 0.000 1.144 114 I CB 2.564 40.568 38.000 0.006 0.000 1.314 114 I HN 0.330 nan 8.210 nan 0.000 0.445 115 P HA 0.175 nan 4.420 nan 0.000 0.271 115 P C -0.745 176.449 177.300 -0.176 0.000 1.216 115 P CA -0.091 62.956 63.100 -0.088 0.000 0.771 115 P CB 1.724 33.418 31.700 -0.010 0.000 0.864 116 V N 4.222 123.956 119.914 -0.300 0.000 2.638 116 V HA 0.354 4.476 4.120 0.003 0.000 0.306 116 V C 0.342 176.303 176.094 -0.223 0.000 1.052 116 V CA -0.840 61.332 62.300 -0.214 0.000 0.885 116 V CB 2.049 33.753 31.823 -0.198 0.000 0.999 116 V HN 0.460 nan 8.190 nan 0.000 0.424 117 R N 3.354 123.775 120.500 -0.133 0.000 2.265 117 R HA 0.437 4.780 4.340 0.003 0.000 0.314 117 R C -0.006 176.266 176.300 -0.046 0.000 1.053 117 R CA -0.455 55.586 56.100 -0.098 0.000 0.931 117 R CB 0.474 30.735 30.300 -0.063 0.000 1.024 117 R HN 0.733 nan 8.270 nan 0.000 0.457 118 R N 3.132 123.609 120.500 -0.037 0.000 2.449 118 R HA 0.123 4.465 4.340 0.003 0.000 0.296 118 R C -0.443 175.884 176.300 0.045 0.000 1.047 118 R CA 0.518 56.642 56.100 0.040 0.000 1.018 118 R CB 0.586 30.906 30.300 0.034 0.000 0.962 118 R HN 0.624 nan 8.270 nan 0.000 0.428 119 R N 3.660 124.203 120.500 0.071 0.000 2.734 119 R HA 0.300 4.642 4.340 0.003 0.000 0.395 119 R C -0.567 175.748 176.300 0.026 0.000 1.096 119 R CA 0.134 56.255 56.100 0.035 0.000 1.071 119 R CB 1.355 31.669 30.300 0.023 0.000 1.348 119 R HN 0.985 nan 8.270 nan 0.000 0.600 120 G N 0.179 109.000 108.800 0.035 0.000 2.369 120 G HA2 -0.157 3.805 3.960 0.003 0.000 0.293 120 G HA3 -0.157 3.805 3.960 0.003 0.000 0.293 120 G C -0.469 174.433 174.900 0.003 0.000 1.301 120 G CA -0.709 44.391 45.100 0.000 0.000 0.913 120 G HN 0.062 nan 8.290 nan 0.000 0.540 121 D N -0.714 119.654 120.400 -0.053 0.000 2.144 121 D HA 0.043 4.685 4.640 0.003 0.000 0.200 121 D C 2.263 178.440 176.300 -0.205 0.000 0.978 121 D CA 2.596 56.557 54.000 -0.065 0.000 0.833 121 D CB 0.189 40.940 40.800 -0.083 0.000 0.961 121 D HN 0.733 nan 8.370 nan 0.000 0.470 122 S N -1.734 113.690 115.700 -0.461 0.000 3.009 122 S HA 0.250 4.722 4.470 0.003 0.000 0.254 122 S C 0.134 174.082 174.600 -1.087 0.000 1.004 122 S CA -0.806 56.746 58.200 -1.079 0.000 1.119 122 S CB 0.520 63.379 63.200 -0.570 0.000 1.075 122 S HN 0.109 nan 8.310 nan 0.000 0.618 123 R N 0.053 120.258 120.500 -0.493 0.000 2.673 123 R HA 0.760 5.102 4.340 0.003 0.000 0.281 123 R C -0.511 175.918 176.300 0.215 0.000 0.991 123 R CA -0.135 55.912 56.100 -0.088 0.000 0.896 123 R CB 1.477 31.740 30.300 -0.062 0.000 1.201 123 R HN 0.236 nan 8.270 nan 0.000 0.457 124 G N 0.750 109.704 108.800 0.256 0.000 2.612 124 G HA2 0.468 4.430 3.960 0.003 0.000 0.298 124 G HA3 0.468 4.430 3.960 0.003 0.000 0.298 124 G C -1.434 173.507 174.900 0.070 0.000 1.336 124 G CA -0.740 44.463 45.100 0.172 0.000 0.953 124 G HN 0.695 nan 8.290 nan 0.000 0.482 125 S N 0.781 116.492 115.700 0.018 0.000 2.475 125 S HA 0.668 5.140 4.470 0.003 0.000 0.298 125 S C 0.041 174.619 174.600 -0.036 0.000 1.119 125 S CA -0.815 57.383 58.200 -0.004 0.000 1.085 125 S CB 1.423 64.619 63.200 -0.006 0.000 1.028 125 S HN 0.563 nan 8.310 nan 0.000 0.489 126 L N 3.094 124.293 121.223 -0.039 0.000 2.456 126 L HA 0.169 4.511 4.340 0.003 0.000 0.272 126 L C 1.188 178.028 176.870 -0.051 0.000 1.189 126 L CA -0.414 54.391 54.840 -0.058 0.000 0.846 126 L CB 0.262 42.287 42.059 -0.057 0.000 1.111 126 L HN 0.780 nan 8.230 nan 0.000 0.475 127 L N 1.263 122.451 121.223 -0.057 0.000 2.341 127 L HA 0.037 4.379 4.340 0.003 0.000 0.214 127 L C 0.327 177.173 176.870 -0.039 0.000 1.115 127 L CA 0.659 55.473 54.840 -0.044 0.000 0.820 127 L CB 0.005 42.039 42.059 -0.042 0.000 0.944 127 L HN 0.596 nan 8.230 nan 0.000 0.452 128 S N 0.762 116.433 115.700 -0.048 0.000 2.746 128 S HA 0.372 4.844 4.470 0.003 0.000 0.273 128 S C -2.411 172.150 174.600 -0.065 0.000 1.172 128 S CA -1.093 57.076 58.200 -0.052 0.000 1.116 128 S CB 1.327 64.493 63.200 -0.056 0.000 1.057 128 S HN -0.053 nan 8.310 nan 0.000 0.483 129 P HA 0.067 nan 4.420 nan 0.000 0.267 129 P C -0.471 176.790 177.300 -0.065 0.000 1.195 129 P CA -0.017 63.057 63.100 -0.044 0.000 0.773 129 P CB 0.594 32.279 31.700 -0.025 0.000 0.837 130 R N 1.755 122.220 120.500 -0.057 0.000 2.771 130 R HA 0.454 4.796 4.340 0.003 0.000 0.274 130 R C -2.551 173.750 176.300 0.000 0.000 0.987 130 R CA -2.170 53.879 56.100 -0.084 0.000 0.908 130 R CB 2.059 32.248 30.300 -0.186 0.000 1.213 130 R HN 0.342 nan 8.270 nan 0.000 0.468 131 P HA 0.001 nan 4.420 nan 0.000 0.271 131 P C 0.946 178.332 177.300 0.144 0.000 1.220 131 P CA -0.240 62.907 63.100 0.079 0.000 0.768 131 P CB 0.644 32.394 31.700 0.084 0.000 0.848 132 I N 3.202 123.849 120.570 0.127 0.000 2.248 132 I HA -0.281 3.891 4.170 0.003 0.000 0.248 132 I C 2.181 178.407 176.117 0.182 0.000 1.107 132 I CA 2.374 63.767 61.300 0.155 0.000 1.373 132 I CB -0.998 37.071 38.000 0.115 0.000 1.055 132 I HN 0.425 nan 8.210 nan 0.000 0.418 133 S N 0.174 115.969 115.700 0.159 0.000 2.374 133 S HA -0.329 4.143 4.470 0.003 0.000 0.227 133 S C 2.251 176.970 174.600 0.198 0.000 1.037 133 S CA 1.645 59.936 58.200 0.151 0.000 1.024 133 S CB -1.185 62.087 63.200 0.119 0.000 0.861 133 S HN 0.556 nan 8.310 nan 0.000 0.456 134 Y N 2.094 122.467 120.300 0.122 0.000 2.053 134 Y HA -0.088 4.465 4.550 0.004 0.000 0.277 134 Y C 2.071 178.105 175.900 0.224 0.000 1.159 134 Y CA 2.126 60.323 58.100 0.162 0.000 1.125 134 Y CB -0.477 38.047 38.460 0.107 0.000 0.969 134 Y HN 0.282 nan 8.280 nan 0.000 0.492 135 L N 0.561 122.025 121.223 0.403 0.000 2.552 135 L HA -0.067 4.275 4.340 0.003 0.000 0.227 135 L C 0.992 178.027 176.870 0.275 0.000 1.146 135 L CA 0.326 55.383 54.840 0.361 0.000 0.858 135 L CB -0.447 41.862 42.059 0.418 0.000 0.969 135 L HN 0.026 nan 8.230 nan 0.000 0.451 136 K N 0.725 121.238 120.400 0.189 0.000 2.484 136 K HA 0.086 4.408 4.320 0.003 0.000 0.280 136 K C 1.105 177.761 176.600 0.093 0.000 1.013 136 K CA 0.904 57.274 56.287 0.138 0.000 1.029 136 K CB 0.403 32.973 32.500 0.116 0.000 0.902 136 K HN 0.252 nan 8.250 nan 0.000 0.481 137 G N 2.202 111.064 108.800 0.103 0.000 2.159 137 G HA2 -0.262 3.700 3.960 0.003 0.000 0.256 137 G HA3 -0.262 3.700 3.960 0.003 0.000 0.256 137 G C 0.736 175.700 174.900 0.106 0.000 0.977 137 G CA 0.618 45.780 45.100 0.103 0.000 0.652 137 G HN 0.603 nan 8.290 nan 0.000 0.531 138 S N 0.049 115.848 115.700 0.165 0.000 2.503 138 S HA 0.288 4.760 4.470 0.003 0.000 0.217 138 S C 1.452 176.226 174.600 0.290 0.000 0.999 138 S CA 0.640 59.007 58.200 0.278 0.000 0.914 138 S CB 0.162 63.620 63.200 0.432 0.000 0.782 138 S HN 0.635 nan 8.310 nan 0.000 0.520 139 S N 1.042 116.699 115.700 -0.072 0.000 2.593 139 S HA 0.326 4.798 4.470 0.003 0.000 0.300 139 S C 1.424 176.042 174.600 0.030 0.000 1.267 139 S CA 0.783 58.806 58.200 -0.294 0.000 1.065 139 S CB 0.339 63.362 63.200 -0.296 0.000 0.807 139 S HN 0.716 nan 8.310 nan 0.000 0.499 140 G N 2.249 111.091 108.800 0.070 0.000 2.234 140 G HA2 -0.164 3.798 3.960 0.003 0.000 0.235 140 G HA3 -0.164 3.798 3.960 0.003 0.000 0.235 140 G C 0.381 175.408 174.900 0.211 0.000 0.997 140 G CA -0.143 45.064 45.100 0.179 0.000 0.623 140 G HN 1.126 nan 8.290 nan 0.000 0.514 141 G N 0.733 109.677 108.800 0.240 0.000 2.562 141 G HA2 0.641 4.603 3.960 0.003 0.000 0.275 141 G HA3 0.641 4.603 3.960 0.003 0.000 0.275 141 G C -2.275 172.743 174.900 0.196 0.000 1.196 141 G CA -0.474 44.753 45.100 0.211 0.000 0.908 141 G HN 0.310 nan 8.290 nan 0.000 0.524 142 P HA 0.373 nan 4.420 nan 0.000 0.286 142 P C -0.913 176.408 177.300 0.035 0.000 1.261 142 P CA -0.633 62.516 63.100 0.081 0.000 0.821 142 P CB 1.730 33.470 31.700 0.067 0.000 1.013 143 L N 3.072 124.271 121.223 -0.040 0.000 2.264 143 L HA 0.378 4.720 4.340 0.003 0.000 0.289 143 L C 0.342 177.163 176.870 -0.081 0.000 1.044 143 L CA -0.176 54.588 54.840 -0.127 0.000 0.807 143 L CB 0.521 42.367 42.059 -0.356 0.000 1.192 143 L HN 0.188 nan 8.230 nan 0.000 0.425 144 L N 2.617 123.839 121.223 -0.001 0.000 2.334 144 L HA 0.610 4.952 4.340 0.003 0.000 0.272 144 L C 0.278 177.201 176.870 0.087 0.000 1.020 144 L CA -0.909 53.964 54.840 0.055 0.000 0.812 144 L CB 1.726 43.840 42.059 0.093 0.000 1.264 144 L HN 0.731 nan 8.230 nan 0.000 0.439 145 C N -0.057 119.284 119.300 0.068 0.000 2.396 145 C HA 0.445 4.907 4.460 0.003 0.000 0.359 145 C C -1.180 173.888 174.990 0.130 0.000 1.307 145 C CA -1.255 57.805 59.018 0.070 0.000 2.392 145 C CB 0.955 28.701 27.740 0.011 0.000 2.245 145 C HN 0.657 nan 8.230 nan 0.000 0.615 146 P HA -0.023 nan 4.420 nan 0.000 0.218 146 P C 1.289 178.547 177.300 -0.071 0.000 1.148 146 P CA 2.644 65.787 63.100 0.072 0.000 0.822 146 P CB -0.179 31.567 31.700 0.078 0.000 0.784 147 A N -1.014 121.720 122.820 -0.145 0.000 2.238 147 A HA 0.407 4.729 4.320 0.003 0.000 0.208 147 A C 1.580 178.990 177.584 -0.289 0.000 1.177 147 A CA 0.705 52.573 52.037 -0.283 0.000 0.804 147 A CB -1.345 17.363 19.000 -0.488 0.000 0.823 147 A HN 0.247 nan 8.150 nan 0.000 0.482 148 G N -0.947 107.777 108.800 -0.127 0.000 2.147 148 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 148 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 148 G C -0.079 174.923 174.900 0.170 0.000 1.005 148 G CA 0.474 45.578 45.100 0.005 0.000 0.713 148 G HN 0.820 nan 8.290 nan 0.000 0.515 149 H N -0.318 118.761 119.070 0.015 0.000 2.567 149 H HA 0.658 5.216 4.556 0.003 0.000 0.345 149 H C 0.571 175.900 175.328 0.002 0.000 1.169 149 H CA -0.615 55.439 56.048 0.010 0.000 1.227 149 H CB 1.673 31.440 29.762 0.009 0.000 1.607 149 H HN 0.455 nan 8.280 nan 0.000 0.534 150 A N 1.715 124.608 122.820 0.122 0.000 2.362 150 A HA 0.268 4.590 4.320 0.003 0.000 0.276 150 A C 0.685 178.274 177.584 0.010 0.000 1.153 150 A CA -0.448 51.615 52.037 0.044 0.000 0.813 150 A CB 0.310 19.324 19.000 0.023 0.000 1.081 150 A HN 0.557 nan 8.150 nan 0.000 0.507 151 V N 2.250 122.139 119.914 -0.042 0.000 3.085 151 V HA 0.428 4.550 4.120 0.003 0.000 0.245 151 V C 1.226 177.264 176.094 -0.093 0.000 1.114 151 V CA 1.260 63.512 62.300 -0.080 0.000 1.108 151 V CB -0.172 31.552 31.823 -0.164 0.000 0.798 151 V HN 1.266 nan 8.190 nan 0.000 0.471 152 G N -0.603 108.125 108.800 -0.120 0.000 2.349 152 G HA2 0.517 4.479 3.960 0.003 0.000 0.294 152 G HA3 0.517 4.479 3.960 0.003 0.000 0.294 152 G C -2.058 172.853 174.900 0.018 0.000 1.380 152 G CA -0.737 44.354 45.100 -0.016 0.000 0.811 152 G HN 0.011 nan 8.290 nan 0.000 0.519 153 L N 0.747 122.057 121.223 0.145 0.000 2.356 153 L HA 0.470 4.812 4.340 0.003 0.000 0.277 153 L C -0.401 176.657 176.870 0.313 0.000 0.996 153 L CA -0.920 54.025 54.840 0.175 0.000 0.822 153 L CB 1.998 44.129 42.059 0.119 0.000 1.256 153 L HN 0.561 nan 8.230 nan 0.000 0.413 154 F N 3.848 123.879 119.950 0.135 0.000 2.571 154 F HA 0.051 4.579 4.527 0.003 0.000 0.390 154 F C 1.094 176.994 175.800 0.165 0.000 1.043 154 F CA 0.506 58.604 58.000 0.163 0.000 1.164 154 F CB 0.291 39.364 39.000 0.123 0.000 1.049 154 F HN 0.521 nan 8.300 nan 0.000 0.552 155 R N 3.546 124.143 120.500 0.161 0.000 2.140 155 R HA 0.537 4.879 4.340 0.003 0.000 0.200 155 R C -0.543 175.683 176.300 -0.123 0.000 1.069 155 R CA 0.769 56.875 56.100 0.010 0.000 1.088 155 R CB 0.354 30.703 30.300 0.082 0.000 1.012 155 R HN 0.681 nan 8.270 nan 0.000 0.500 156 A N -0.093 122.698 122.820 -0.047 0.000 2.604 156 A HA 0.699 5.021 4.320 0.003 0.000 0.295 156 A C -1.752 175.984 177.584 0.253 0.000 1.067 156 A CA -0.474 51.542 52.037 -0.035 0.000 0.683 156 A CB 1.535 20.507 19.000 -0.048 0.000 1.281 156 A HN 0.236 nan 8.150 nan 0.000 0.407 157 A N 0.620 123.576 122.820 0.226 0.000 2.304 157 A HA 0.636 4.958 4.320 0.003 0.000 0.323 157 A C -0.429 177.240 177.584 0.142 0.000 1.195 157 A CA -0.442 51.772 52.037 0.294 0.000 0.826 157 A CB 0.699 19.908 19.000 0.348 0.000 1.184 157 A HN 1.453 nan 8.150 nan 0.000 0.496 158 V N 2.641 122.625 119.914 0.118 0.000 2.356 158 V HA 0.273 4.395 4.120 0.003 0.000 0.258 158 V C 0.425 176.556 176.094 0.061 0.000 1.065 158 V CA -0.415 61.925 62.300 0.067 0.000 0.935 158 V CB -0.305 31.548 31.823 0.050 0.000 1.061 158 V HN 0.983 nan 8.190 nan 0.000 0.484 159 C N 4.673 124.005 119.300 0.053 0.000 2.382 159 C HA 0.905 5.367 4.460 0.003 0.000 0.327 159 C C 0.273 175.283 174.990 0.032 0.000 1.250 159 C CA -0.148 58.899 59.018 0.049 0.000 1.707 159 C CB 0.922 28.699 27.740 0.061 0.000 2.272 159 C HN 0.855 nan 8.230 nan 0.000 0.506 160 T N 3.200 117.771 114.554 0.028 0.000 2.890 160 T HA 0.598 4.950 4.350 0.003 0.000 0.295 160 T C -0.035 174.677 174.700 0.021 0.000 0.993 160 T CA -0.594 61.518 62.100 0.021 0.000 0.979 160 T CB 0.987 69.864 68.868 0.015 0.000 0.967 160 T HN 0.952 nan 8.240 nan 0.000 0.441 161 R N 1.339 121.851 120.500 0.020 0.000 3.776 161 R HA -0.167 4.175 4.340 0.003 0.000 0.312 161 R C 1.277 177.592 176.300 0.025 0.000 1.181 161 R CA 1.046 57.158 56.100 0.020 0.000 0.836 161 R CB -1.864 28.446 30.300 0.015 0.000 1.324 161 R HN 1.570 nan 8.270 nan 0.000 0.501 162 G N -1.671 107.148 108.800 0.032 0.000 2.159 162 G HA2 -0.291 3.671 3.960 0.003 0.000 0.256 162 G HA3 -0.291 3.671 3.960 0.003 0.000 0.256 162 G C 0.019 174.946 174.900 0.046 0.000 0.977 162 G CA 0.046 45.171 45.100 0.042 0.000 0.652 162 G HN 0.303 nan 8.290 nan 0.000 0.531 163 V N 1.199 121.136 119.914 0.038 0.000 2.448 163 V HA 0.647 4.769 4.120 0.003 0.000 0.295 163 V C 0.386 176.503 176.094 0.038 0.000 1.025 163 V CA -0.209 62.112 62.300 0.035 0.000 0.859 163 V CB 1.916 33.751 31.823 0.020 0.000 0.988 163 V HN 0.282 nan 8.190 nan 0.000 0.431 164 T N 5.148 119.729 114.554 0.045 0.000 2.799 164 T HA 0.366 4.718 4.350 0.003 0.000 0.286 164 T C 0.721 175.435 174.700 0.023 0.000 0.973 164 T CA -0.646 61.484 62.100 0.050 0.000 1.035 164 T CB 1.065 69.982 68.868 0.081 0.000 0.932 164 T HN 0.846 nan 8.240 nan 0.000 0.469 165 K N 0.749 121.162 120.400 0.021 0.000 2.450 165 K HA 0.647 4.969 4.320 0.003 0.000 0.206 165 K C 0.269 176.874 176.600 0.008 0.000 1.148 165 K CA -0.526 55.765 56.287 0.005 0.000 1.014 165 K CB 1.023 33.526 32.500 0.005 0.000 0.966 165 K HN 0.491 nan 8.250 nan 0.000 0.566 166 A N 1.306 124.142 122.820 0.027 0.000 2.594 166 A HA 0.599 4.921 4.320 0.003 0.000 0.295 166 A C -1.238 176.393 177.584 0.079 0.000 1.071 166 A CA -0.713 51.347 52.037 0.039 0.000 0.685 166 A CB 1.829 20.852 19.000 0.037 0.000 1.285 166 A HN 0.166 nan 8.150 nan 0.000 0.405 167 V N -0.927 119.051 119.914 0.106 0.000 2.823 167 V HA 0.788 4.910 4.120 0.003 0.000 0.312 167 V C -1.285 174.954 176.094 0.242 0.000 1.072 167 V CA -0.890 61.537 62.300 0.212 0.000 0.937 167 V CB 2.019 33.917 31.823 0.124 0.000 1.013 167 V HN 0.719 nan 8.190 nan 0.000 0.430 168 D N 3.715 124.260 120.400 0.242 0.000 2.177 168 D HA 0.663 5.306 4.640 0.003 0.000 0.247 168 D C -0.587 175.860 176.300 0.244 0.000 1.063 168 D CA 0.308 54.370 54.000 0.103 0.000 0.867 168 D CB 1.867 42.677 40.800 0.016 0.000 1.168 168 D HN 0.691 nan 8.370 nan 0.000 0.445 169 F N -0.975 119.038 119.950 0.106 0.000 2.603 169 F HA 0.596 5.125 4.527 0.003 0.000 0.317 169 F C -0.569 175.255 175.800 0.039 0.000 1.066 169 F CA -1.398 56.666 58.000 0.106 0.000 0.941 169 F CB 0.692 39.757 39.000 0.109 0.000 1.291 169 F HN 0.062 nan 8.300 nan 0.000 0.472 170 I N 3.255 123.960 120.570 0.225 0.000 2.379 170 I HA 0.293 4.465 4.170 0.003 0.000 0.290 170 I C -2.310 173.934 176.117 0.213 0.000 1.063 170 I CA -1.846 59.510 61.300 0.094 0.000 1.351 170 I CB 0.611 38.628 38.000 0.029 0.000 1.410 170 I HN 0.322 nan 8.210 nan 0.000 0.505 171 P HA -0.007 nan 4.420 nan 0.000 0.271 171 P C 1.156 178.466 177.300 0.018 0.000 1.218 171 P CA -0.335 62.888 63.100 0.204 0.000 0.780 171 P CB 0.675 32.447 31.700 0.120 0.000 0.901 172 V N 0.870 120.780 119.914 -0.007 0.000 2.380 172 V HA -0.300 3.822 4.120 0.003 0.000 0.251 172 V C 1.777 177.793 176.094 -0.130 0.000 1.063 172 V CA 1.911 64.147 62.300 -0.107 0.000 1.055 172 V CB -1.667 30.111 31.823 -0.074 0.000 0.657 172 V HN 0.372 nan 8.190 nan 0.000 0.455 173 E N 1.587 121.745 120.200 -0.070 0.000 2.058 173 E HA -0.195 4.157 4.350 0.003 0.000 0.194 173 E C 2.053 178.589 176.600 -0.107 0.000 0.997 173 E CA 1.874 58.231 56.400 -0.072 0.000 0.801 173 E CB -0.570 29.108 29.700 -0.037 0.000 0.746 173 E HN 0.717 nan 8.360 nan 0.000 0.450 174 N N 0.017 118.649 118.700 -0.112 0.000 2.348 174 N HA -0.136 4.606 4.740 0.003 0.000 0.185 174 N C 1.446 176.817 175.510 -0.231 0.000 1.019 174 N CA 0.723 53.690 53.050 -0.138 0.000 0.880 174 N CB -0.098 38.318 38.487 -0.119 0.000 0.965 174 N HN 0.172 nan 8.380 nan 0.000 0.437 175 L N 0.688 121.703 121.223 -0.347 0.000 2.023 175 L HA -0.066 4.276 4.340 0.003 0.000 0.205 175 L C 1.980 178.614 176.870 -0.394 0.000 1.073 175 L CA 1.179 55.637 54.840 -0.637 0.000 0.745 175 L CB -0.516 40.979 42.059 -0.940 0.000 0.900 175 L HN 0.250 nan 8.230 nan 0.000 0.435 176 E N -0.153 119.902 120.200 -0.242 0.000 2.085 176 E HA -0.185 4.167 4.350 0.003 0.000 0.194 176 E C 2.056 178.594 176.600 -0.104 0.000 0.994 176 E CA 1.752 58.075 56.400 -0.128 0.000 0.801 176 E CB -0.269 29.382 29.700 -0.082 0.000 0.743 176 E HN 0.450 nan 8.360 nan 0.000 0.453 177 T N 0.882 115.372 114.554 -0.106 0.000 2.720 177 T HA -0.144 4.208 4.350 0.003 0.000 0.268 177 T C 2.043 176.702 174.700 -0.070 0.000 1.037 177 T CA 1.806 63.862 62.100 -0.073 0.000 1.144 177 T CB -0.392 68.434 68.868 -0.069 0.000 0.864 177 T HN 0.190 nan 8.240 nan 0.000 0.444 178 T N 1.829 116.317 114.554 -0.110 0.000 2.867 178 T HA 0.064 4.416 4.350 0.003 0.000 0.268 178 T C 1.995 176.622 174.700 -0.122 0.000 1.057 178 T CA 0.887 62.940 62.100 -0.078 0.000 1.136 178 T CB -0.295 68.528 68.868 -0.075 0.000 0.874 178 T HN 0.308 nan 8.240 nan 0.000 0.466 179 M N 0.162 119.621 119.600 -0.235 0.000 2.213 179 M HA -0.005 4.477 4.480 0.003 0.000 0.263 179 M C 1.208 177.529 176.300 0.035 0.000 1.062 179 M CA 1.275 56.417 55.300 -0.263 0.000 1.105 179 M CB -0.006 32.492 32.600 -0.171 0.000 1.385 179 M HN 0.106 nan 8.290 nan 0.000 0.417 180 R N 0.000 120.510 120.500 0.016 0.000 2.786 180 R HA 0.000 4.342 4.340 0.003 0.000 0.208 180 R CA 0.000 56.128 56.100 0.047 0.000 0.921 180 R CB 0.000 30.312 30.300 0.020 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535