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 3p5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDYVDWRSS GAVVDIKDQG QcGSXWAFST IAAVEGINKI ATGDLISLSE DATA SEQUENCE QELVDcGRTQ NTRGcDGGFM TDGFQFIINN GGINTEANYP YTAEEGQcNL DATA SEQUENCE DLQQEKYVSI DTYENVPYNN EWALQTAVAY QPVSVALEAA GYNFQHYSSG DATA SEQUENCE IFTGPcGTAV DHAVTIVGYG TEGGIDYWIV KNSWGTTWGE EGYMRIQRNV DATA SEQUENCE GGVGQcGIAK KASYPVKYYN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.954 176.870 0.139 0.000 1.165 1 L CA 0.000 54.912 54.840 0.119 0.000 0.813 1 L CB 0.000 42.080 42.059 0.034 0.000 0.961 2 P HA 0.164 nan 4.420 nan 0.000 0.269 2 P C -0.342 177.051 177.300 0.156 0.000 1.215 2 P CA -0.312 62.835 63.100 0.079 0.000 0.780 2 P CB 0.604 32.283 31.700 -0.035 0.000 0.898 3 D N -0.739 119.725 120.400 0.107 0.000 2.183 3 D HA -0.055 4.587 4.640 0.002 0.000 0.203 3 D C 0.110 176.499 176.300 0.148 0.000 0.969 3 D CA 1.366 55.451 54.000 0.142 0.000 0.842 3 D CB -0.151 40.699 40.800 0.082 0.000 0.957 3 D HN 0.455 nan 8.370 nan 0.000 0.484 4 Y N -0.095 120.098 120.300 -0.178 0.000 2.457 4 Y HA 0.438 4.989 4.550 0.002 0.000 0.343 4 Y C -1.465 174.092 175.900 -0.571 0.000 0.994 4 Y CA -0.811 57.073 58.100 -0.360 0.000 1.031 4 Y CB 1.738 40.069 38.460 -0.214 0.000 1.246 4 Y HN -0.388 nan 8.280 nan 0.000 0.449 5 V N 5.199 124.257 119.914 -1.427 0.000 2.686 5 V HA 0.382 4.503 4.120 0.002 0.000 0.306 5 V C -1.576 173.750 176.094 -1.280 0.000 1.065 5 V CA -0.699 60.841 62.300 -1.265 0.000 0.894 5 V CB 1.898 32.994 31.823 -1.211 0.000 1.004 5 V HN 0.751 nan 8.190 nan 0.000 0.424 6 D N 2.681 122.473 120.400 -1.013 0.000 2.375 6 D HA 0.271 4.913 4.640 0.002 0.000 0.241 6 D C 0.079 176.096 176.300 -0.471 0.000 1.361 6 D CA -0.438 53.185 54.000 -0.627 0.000 0.995 6 D CB 1.097 41.666 40.800 -0.386 0.000 1.312 6 D HN 0.490 nan 8.370 nan 0.000 0.576 7 W N 2.463 123.676 121.300 -0.144 0.000 2.525 7 W HA 0.013 4.674 4.660 0.002 0.000 0.259 7 W C 2.109 178.592 176.519 -0.060 0.000 1.253 7 W CA -0.020 57.269 57.345 -0.095 0.000 1.262 7 W CB 0.242 29.659 29.460 -0.073 0.000 1.122 7 W HN 0.271 nan 8.180 nan 0.000 0.607 8 R N 0.142 120.700 120.500 0.096 0.000 2.115 8 R HA -0.134 4.207 4.340 0.002 0.000 0.230 8 R C 2.382 178.700 176.300 0.029 0.000 1.111 8 R CA 1.698 57.830 56.100 0.053 0.000 0.976 8 R CB -0.823 29.452 30.300 -0.042 0.000 0.870 8 R HN 0.160 nan 8.270 nan 0.000 0.445 9 S N -0.262 115.431 115.700 -0.012 0.000 2.447 9 S HA -0.014 4.457 4.470 0.002 0.000 0.233 9 S C 1.508 176.109 174.600 0.003 0.000 1.006 9 S CA 0.961 59.153 58.200 -0.014 0.000 0.957 9 S CB 0.189 63.370 63.200 -0.032 0.000 0.773 9 S HN 0.046 nan 8.310 nan 0.000 0.507 10 S N 0.432 116.150 115.700 0.030 0.000 2.602 10 S HA 0.539 5.010 4.470 0.002 0.000 0.240 10 S C 0.990 175.647 174.600 0.094 0.000 0.992 10 S CA -0.023 58.215 58.200 0.063 0.000 0.971 10 S CB 0.328 63.578 63.200 0.084 0.000 0.855 10 S HN 1.014 nan 8.310 nan 0.000 0.481 11 G N 1.551 110.401 108.800 0.084 0.000 2.221 11 G HA2 -0.260 3.702 3.960 0.002 0.000 0.265 11 G HA3 -0.260 3.702 3.960 0.002 0.000 0.265 11 G C 0.473 175.422 174.900 0.081 0.000 1.041 11 G CA 0.220 45.364 45.100 0.074 0.000 0.807 11 G HN 0.710 nan 8.290 nan 0.000 0.502 12 A N -1.064 121.828 122.820 0.121 0.000 2.387 12 A HA 0.679 5.000 4.320 0.002 0.000 0.234 12 A C 0.631 178.256 177.584 0.069 0.000 1.253 12 A CA 0.791 52.875 52.037 0.080 0.000 0.894 12 A CB 0.717 19.770 19.000 0.088 0.000 0.963 12 A HN 1.052 nan 8.150 nan 0.000 0.508 13 V N 0.792 120.767 119.914 0.102 0.000 2.483 13 V HA 0.270 4.392 4.120 0.002 0.000 0.297 13 V C -0.060 176.096 176.094 0.104 0.000 1.027 13 V CA -0.766 61.605 62.300 0.117 0.000 0.855 13 V CB 1.578 33.513 31.823 0.187 0.000 0.995 13 V HN 0.071 nan 8.190 nan 0.000 0.424 14 V N 3.297 123.258 119.914 0.078 0.000 2.811 14 V HA 0.130 4.251 4.120 0.002 0.000 0.302 14 V C 0.466 176.614 176.094 0.089 0.000 1.063 14 V CA -0.335 62.002 62.300 0.062 0.000 1.088 14 V CB 0.850 32.689 31.823 0.027 0.000 0.982 14 V HN 0.862 nan 8.190 nan 0.000 0.485 15 D N 2.412 122.860 120.400 0.079 0.000 2.478 15 D HA 0.035 4.676 4.640 0.002 0.000 0.234 15 D C 0.379 176.713 176.300 0.058 0.000 1.154 15 D CA 0.067 54.120 54.000 0.089 0.000 0.874 15 D CB 0.284 41.125 40.800 0.068 0.000 1.198 15 D HN 0.182 nan 8.370 nan 0.000 0.455 16 I N 1.889 122.484 120.570 0.042 0.000 2.845 16 I HA -0.160 4.012 4.170 0.002 0.000 0.296 16 I C 1.134 177.238 176.117 -0.021 0.000 1.216 16 I CA 0.930 62.202 61.300 -0.046 0.000 1.438 16 I CB -0.214 37.729 38.000 -0.095 0.000 1.342 16 I HN 0.147 nan 8.210 nan 0.000 0.577 17 K N 4.172 124.548 120.400 -0.041 0.000 2.258 17 K HA 0.419 4.740 4.320 0.002 0.000 0.236 17 K C -0.695 175.815 176.600 -0.149 0.000 1.008 17 K CA -0.827 55.447 56.287 -0.021 0.000 0.869 17 K CB 1.425 34.003 32.500 0.130 0.000 1.171 17 K HN 0.396 nan 8.250 nan 0.000 0.447 18 D N 1.478 121.778 120.400 -0.168 0.000 2.620 18 D HA 0.023 4.664 4.640 0.002 0.000 0.252 18 D C 0.294 176.374 176.300 -0.367 0.000 1.207 18 D CA -0.259 53.609 54.000 -0.220 0.000 0.884 18 D CB 1.561 42.333 40.800 -0.047 0.000 1.262 18 D HN 0.603 nan 8.370 nan 0.000 0.552 19 Q N 2.931 122.330 119.800 -0.669 0.000 2.369 19 Q HA 0.120 4.462 4.340 0.002 0.000 0.206 19 Q C 1.097 177.142 176.000 0.075 0.000 0.963 19 Q CA 0.711 56.156 55.803 -0.596 0.000 0.894 19 Q CB -0.002 28.304 28.738 -0.719 0.000 0.965 19 Q HN 0.569 nan 8.270 nan 0.000 0.475 20 G N 1.680 110.492 108.800 0.021 0.000 2.575 20 G HA2 -0.365 3.596 3.960 0.002 0.000 0.267 20 G HA3 -0.365 3.596 3.960 0.002 0.000 0.267 20 G C -0.530 174.377 174.900 0.012 0.000 1.264 20 G CA 0.185 45.309 45.100 0.041 0.000 0.935 20 G HN 0.495 nan 8.290 nan 0.000 0.568 21 Q N -0.030 119.773 119.800 0.004 0.000 3.184 21 Q HA 0.431 4.772 4.340 0.002 0.000 0.288 21 Q C -0.043 175.964 176.000 0.012 0.000 1.412 21 Q CA 0.341 56.134 55.803 -0.016 0.000 0.991 21 Q CB -0.046 28.674 28.738 -0.030 0.000 1.688 21 Q HN 0.789 nan 8.270 nan 0.000 0.554 22 c N -0.962 117.666 118.600 0.047 0.000 2.989 22 c HA 0.480 5.051 4.570 0.002 0.000 0.397 22 c C 0.684 174.838 174.090 0.107 0.000 1.022 22 c CA -0.574 55.805 56.329 0.083 0.000 1.232 22 c CB 0.927 43.510 42.510 0.122 0.000 1.638 22 c HN 0.719 nan 8.230 nan 0.000 0.534 23 G N 4.708 113.573 108.800 0.108 0.000 3.401 23 G HA2 0.431 4.393 3.960 0.002 0.000 0.251 23 G HA3 0.431 4.393 3.960 0.002 0.000 0.251 23 G C 0.454 175.466 174.900 0.188 0.000 0.960 23 G CA 0.604 45.783 45.100 0.130 0.000 1.900 23 G HN 1.269 nan 8.290 nan 0.000 0.645 27 A N 1.297 123.289 122.820 -1.380 0.000 1.930 27 A HA 0.101 4.422 4.320 0.002 0.000 0.215 27 A C 1.752 178.882 177.584 -0.756 0.000 1.176 27 A CA 1.664 52.908 52.037 -1.322 0.000 0.632 27 A CB -1.191 16.785 19.000 -1.708 0.000 0.819 27 A HN 0.171 nan 8.150 nan 0.000 0.445 28 F N 0.022 119.605 119.950 -0.612 0.000 2.186 28 F HA -0.134 4.395 4.527 0.002 0.000 0.299 28 F C 2.965 178.567 175.800 -0.329 0.000 1.090 28 F CA 1.572 59.308 58.000 -0.440 0.000 1.307 28 F CB -0.225 38.519 39.000 -0.427 0.000 1.019 28 F HN 0.272 nan 8.300 nan 0.000 0.489 29 S N -0.621 114.983 115.700 -0.160 0.000 2.355 29 S HA -0.173 4.298 4.470 0.002 0.000 0.222 29 S C 2.149 176.670 174.600 -0.133 0.000 1.031 29 S CA 1.991 60.109 58.200 -0.137 0.000 0.993 29 S CB -0.564 62.545 63.200 -0.152 0.000 0.859 29 S HN 0.353 nan 8.310 nan 0.000 0.453 30 T N 3.099 117.502 114.554 -0.252 0.000 2.635 30 T HA -0.077 4.274 4.350 0.002 0.000 0.267 30 T C 1.764 176.406 174.700 -0.097 0.000 1.040 30 T CA 1.563 63.468 62.100 -0.324 0.000 1.156 30 T CB -0.357 68.245 68.868 -0.443 0.000 0.863 30 T HN 0.295 nan 8.240 nan 0.000 0.430 31 I N 1.601 122.058 120.570 -0.189 0.000 2.226 31 I HA -0.110 4.061 4.170 0.002 0.000 0.245 31 I C 2.943 179.018 176.117 -0.070 0.000 1.100 31 I CA 1.147 62.358 61.300 -0.149 0.000 1.374 31 I CB -1.638 36.184 38.000 -0.296 0.000 1.057 31 I HN 0.199 nan 8.210 nan 0.000 0.413 32 A N 0.845 123.626 122.820 -0.065 0.000 1.940 32 A HA -0.142 4.180 4.320 0.002 0.000 0.219 32 A C 2.564 180.153 177.584 0.009 0.000 1.176 32 A CA 2.036 54.062 52.037 -0.018 0.000 0.631 32 A CB -0.732 18.266 19.000 -0.004 0.000 0.814 32 A HN 0.423 nan 8.150 nan 0.000 0.446 33 A N -0.664 122.190 122.820 0.057 0.000 1.898 33 A HA 0.030 4.352 4.320 0.002 0.000 0.216 33 A C 2.220 179.835 177.584 0.052 0.000 1.181 33 A CA 1.726 53.815 52.037 0.088 0.000 0.620 33 A CB -0.852 18.303 19.000 0.259 0.000 0.819 33 A HN 0.386 nan 8.150 nan 0.000 0.442 34 V N 0.115 120.093 119.914 0.107 0.000 2.358 34 V HA -0.259 3.862 4.120 0.002 0.000 0.246 34 V C 2.362 178.454 176.094 -0.004 0.000 1.047 34 V CA 2.222 64.558 62.300 0.060 0.000 1.035 34 V CB -0.903 30.984 31.823 0.107 0.000 0.658 34 V HN 0.636 nan 8.190 nan 0.000 0.452 35 E N 0.412 120.604 120.200 -0.012 0.000 2.085 35 E HA -0.188 4.163 4.350 0.002 0.000 0.194 35 E C 2.310 178.876 176.600 -0.056 0.000 0.994 35 E CA 1.390 57.774 56.400 -0.026 0.000 0.801 35 E CB -0.518 29.169 29.700 -0.022 0.000 0.743 35 E HN 0.655 nan 8.360 nan 0.000 0.453 36 G N 1.216 109.963 108.800 -0.089 0.000 2.433 36 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 36 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 36 G C 1.576 176.324 174.900 -0.253 0.000 1.186 36 G CA 0.574 45.561 45.100 -0.188 0.000 0.779 36 G HN 0.164 nan 8.290 nan 0.000 0.543 37 I N 1.361 121.802 120.570 -0.214 0.000 2.361 37 I HA -0.097 4.074 4.170 0.002 0.000 0.251 37 I C 2.227 178.265 176.117 -0.131 0.000 1.133 37 I CA 1.180 62.357 61.300 -0.205 0.000 1.413 37 I CB -0.367 37.551 38.000 -0.135 0.000 1.073 37 I HN 0.207 nan 8.210 nan 0.000 0.424 38 N N 0.577 119.227 118.700 -0.084 0.000 2.120 38 N HA -0.269 4.472 4.740 0.002 0.000 0.188 38 N C 1.917 177.401 175.510 -0.043 0.000 1.024 38 N CA 1.583 54.607 53.050 -0.043 0.000 0.852 38 N CB -0.180 38.298 38.487 -0.015 0.000 1.003 38 N HN 0.190 nan 8.380 nan 0.000 0.424 39 K N 0.653 121.016 120.400 -0.061 0.000 2.026 39 K HA 0.025 4.346 4.320 0.002 0.000 0.208 39 K C 1.811 178.373 176.600 -0.062 0.000 1.048 39 K CA 1.283 57.542 56.287 -0.046 0.000 0.929 39 K CB -0.503 31.975 32.500 -0.037 0.000 0.713 39 K HN 0.302 nan 8.250 nan 0.000 0.439 40 I N 0.334 120.818 120.570 -0.142 0.000 2.226 40 I HA -0.243 3.929 4.170 0.002 0.000 0.245 40 I C 2.240 178.305 176.117 -0.086 0.000 1.100 40 I CA 1.399 62.593 61.300 -0.176 0.000 1.374 40 I CB -0.273 37.471 38.000 -0.428 0.000 1.057 40 I HN 0.298 nan 8.210 nan 0.000 0.413 41 A N -0.135 122.649 122.820 -0.059 0.000 1.975 41 A HA -0.105 4.216 4.320 0.002 0.000 0.215 41 A C 2.313 179.916 177.584 0.032 0.000 1.170 41 A CA 1.743 53.787 52.037 0.010 0.000 0.656 41 A CB -0.616 18.397 19.000 0.021 0.000 0.821 41 A HN 0.473 nan 8.150 nan 0.000 0.449 42 T N -6.234 108.330 114.554 0.017 0.000 2.978 42 T HA 0.432 4.783 4.350 0.002 0.000 0.248 42 T C 1.421 176.136 174.700 0.025 0.000 1.018 42 T CA 1.204 63.322 62.100 0.029 0.000 1.026 42 T CB 0.477 69.363 68.868 0.030 0.000 1.032 42 T HN 1.636 nan 8.240 nan 0.000 0.485 43 G N 0.927 109.737 108.800 0.016 0.000 2.179 43 G HA2 -0.132 3.829 3.960 0.002 0.000 0.220 43 G HA3 -0.132 3.829 3.960 0.002 0.000 0.220 43 G C -0.466 174.446 174.900 0.020 0.000 0.990 43 G CA 0.053 45.165 45.100 0.020 0.000 0.646 43 G HN 0.593 nan 8.290 nan 0.000 0.517 44 D N 0.087 120.498 120.400 0.018 0.000 2.375 44 D HA 0.558 5.199 4.640 0.002 0.000 0.247 44 D C -0.432 175.877 176.300 0.014 0.000 1.061 44 D CA -0.436 53.577 54.000 0.021 0.000 0.834 44 D CB 2.033 42.850 40.800 0.028 0.000 1.247 44 D HN 0.166 nan 8.370 nan 0.000 0.489 45 L N 3.660 124.892 121.223 0.015 0.000 2.264 45 L HA 0.468 4.809 4.340 0.002 0.000 0.289 45 L C -0.932 175.943 176.870 0.008 0.000 1.044 45 L CA -0.104 54.742 54.840 0.011 0.000 0.807 45 L CB 0.375 42.445 42.059 0.018 0.000 1.192 45 L HN 0.284 nan 8.230 nan 0.000 0.425 46 I N 3.552 124.124 120.570 0.003 0.000 2.498 46 I HA 0.292 4.463 4.170 0.002 0.000 0.290 46 I C -0.135 175.972 176.117 -0.016 0.000 1.032 46 I CA -0.618 60.678 61.300 -0.007 0.000 1.073 46 I CB 2.071 40.074 38.000 0.005 0.000 1.251 46 I HN 0.519 nan 8.210 nan 0.000 0.426 47 S N 6.675 122.358 115.700 -0.027 0.000 2.499 47 S HA 0.602 5.073 4.470 0.002 0.000 0.275 47 S C -0.416 174.153 174.600 -0.053 0.000 1.257 47 S CA -0.349 57.830 58.200 -0.037 0.000 1.050 47 S CB 0.118 63.300 63.200 -0.030 0.000 0.937 47 S HN 0.401 nan 8.310 nan 0.000 0.490 48 L N 3.170 124.352 121.223 -0.069 0.000 2.304 48 L HA 0.567 4.909 4.340 0.002 0.000 0.268 48 L C 0.422 177.211 176.870 -0.135 0.000 1.010 48 L CA -0.913 53.884 54.840 -0.072 0.000 0.813 48 L CB 1.606 43.638 42.059 -0.046 0.000 1.315 48 L HN 0.549 nan 8.230 nan 0.000 0.445 49 S N -0.365 115.259 115.700 -0.127 0.000 2.399 49 S HA 0.150 4.622 4.470 0.002 0.000 0.301 49 S C 0.578 174.967 174.600 -0.351 0.000 1.093 49 S CA -0.516 57.565 58.200 -0.200 0.000 1.077 49 S CB 0.504 63.621 63.200 -0.138 0.000 0.980 49 S HN 0.610 nan 8.310 nan 0.000 0.494 50 E N 3.147 123.046 120.200 -0.502 0.000 2.106 50 E HA -0.122 4.229 4.350 0.002 0.000 0.192 50 E C 1.874 178.178 176.600 -0.493 0.000 0.984 50 E CA 0.893 56.871 56.400 -0.704 0.000 0.806 50 E CB -0.100 28.787 29.700 -1.354 0.000 0.750 50 E HN 0.690 nan 8.360 nan 0.000 0.458 51 Q N 0.937 120.539 119.800 -0.329 0.000 2.124 51 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 51 Q C 1.930 177.538 176.000 -0.652 0.000 0.977 51 Q CA 1.823 57.429 55.803 -0.328 0.000 0.850 51 Q CB -0.101 28.505 28.738 -0.220 0.000 0.901 51 Q HN 0.406 nan 8.270 nan 0.000 0.429 52 E N -0.622 119.009 120.200 -0.947 0.000 2.085 52 E HA -0.202 4.150 4.350 0.002 0.000 0.194 52 E C 1.814 178.070 176.600 -0.573 0.000 0.994 52 E CA 1.330 57.205 56.400 -0.875 0.000 0.801 52 E CB -0.168 29.221 29.700 -0.517 0.000 0.743 52 E HN 0.444 nan 8.360 nan 0.000 0.453 53 L N 0.128 121.046 121.223 -0.507 0.000 2.046 53 L HA -0.173 4.168 4.340 0.002 0.000 0.208 53 L C 2.549 179.315 176.870 -0.172 0.000 1.077 53 L CA 0.711 55.290 54.840 -0.435 0.000 0.747 53 L CB -0.436 41.384 42.059 -0.399 0.000 0.896 53 L HN 0.113 nan 8.230 nan 0.000 0.432 54 V N -0.048 119.745 119.914 -0.201 0.000 2.295 54 V HA -0.291 3.831 4.120 0.002 0.000 0.246 54 V C 2.073 178.161 176.094 -0.010 0.000 1.049 54 V CA 2.038 64.344 62.300 0.009 0.000 1.024 54 V CB -0.477 31.325 31.823 -0.035 0.000 0.648 54 V HN 0.434 nan 8.190 nan 0.000 0.447 55 D N -0.933 119.402 120.400 -0.107 0.000 2.137 55 D HA -0.064 4.578 4.640 0.002 0.000 0.202 55 D C 1.904 178.169 176.300 -0.058 0.000 0.970 55 D CA 1.535 55.509 54.000 -0.044 0.000 0.837 55 D CB -0.188 40.628 40.800 0.026 0.000 0.981 55 D HN 0.480 nan 8.370 nan 0.000 0.475 56 c N -0.367 118.122 118.600 -0.185 0.000 3.065 56 c HA 0.384 4.955 4.570 0.002 0.000 0.285 56 c C 1.992 175.868 174.090 -0.357 0.000 1.257 56 c CA -0.122 56.093 56.329 -0.190 0.000 1.691 56 c CB -0.074 42.362 42.510 -0.124 0.000 2.089 56 c HN 0.326 nan 8.230 nan 0.000 0.630 57 G N 0.645 109.155 108.800 -0.484 0.000 3.523 57 G HA2 0.181 4.142 3.960 0.002 0.000 0.270 57 G HA3 0.181 4.142 3.960 0.002 0.000 0.270 57 G C 0.315 175.148 174.900 -0.111 0.000 1.134 57 G CA -0.300 44.584 45.100 -0.359 0.000 0.825 57 G HN 0.460 nan 8.290 nan 0.000 0.534 58 R N 1.037 121.492 120.500 -0.076 0.000 2.489 58 R HA 0.381 4.722 4.340 0.002 0.000 0.287 58 R C 0.652 176.916 176.300 -0.059 0.000 1.053 58 R CA 0.523 56.577 56.100 -0.076 0.000 1.036 58 R CB 0.593 30.870 30.300 -0.038 0.000 0.966 58 R HN 0.367 nan 8.270 nan 0.000 0.432 59 T N -1.936 112.560 114.554 -0.096 0.000 2.676 59 T HA 0.090 4.442 4.350 0.002 0.000 0.269 59 T C 1.012 175.674 174.700 -0.063 0.000 0.952 59 T CA -0.841 61.221 62.100 -0.064 0.000 1.040 59 T CB 1.306 70.131 68.868 -0.071 0.000 1.352 59 T HN 0.548 nan 8.240 nan 0.000 0.554 60 Q N -0.117 119.653 119.800 -0.051 0.000 2.170 60 Q HA -0.074 4.268 4.340 0.002 0.000 0.203 60 Q C 1.458 177.432 176.000 -0.044 0.000 0.976 60 Q CA 1.582 57.359 55.803 -0.044 0.000 0.858 60 Q CB -0.052 28.660 28.738 -0.042 0.000 0.907 60 Q HN 0.568 nan 8.270 nan 0.000 0.433 61 N N -1.150 117.521 118.700 -0.048 0.000 2.368 61 N HA 0.029 4.771 4.740 0.002 0.000 0.178 61 N C -0.318 175.202 175.510 0.017 0.000 1.076 61 N CA 0.411 53.473 53.050 0.021 0.000 0.889 61 N CB 0.849 39.322 38.487 -0.023 0.000 1.040 61 N HN -0.048 nan 8.380 nan 0.000 0.463 62 T N 1.454 115.922 114.554 -0.143 0.000 2.749 62 T HA 0.406 4.757 4.350 0.002 0.000 0.287 62 T C 0.467 174.953 174.700 -0.357 0.000 0.970 62 T CA -0.327 61.508 62.100 -0.442 0.000 0.980 62 T CB 1.164 69.621 68.868 -0.686 0.000 0.924 62 T HN 0.012 nan 8.240 nan 0.000 0.456 63 R N 2.547 122.850 120.500 -0.330 0.000 2.795 63 R HA 0.419 4.761 4.340 0.002 0.000 0.320 63 R C 1.402 177.702 176.300 -0.000 0.000 1.223 63 R CA -0.354 55.672 56.100 -0.124 0.000 1.305 63 R CB 0.639 30.890 30.300 -0.082 0.000 1.318 63 R HN 0.940 nan 8.270 nan 0.000 0.636 64 G N 0.667 109.539 108.800 0.121 0.000 2.646 64 G HA2 -0.439 3.522 3.960 0.002 0.000 0.324 64 G HA3 -0.439 3.522 3.960 0.002 0.000 0.324 64 G C 0.989 176.105 174.900 0.359 0.000 1.195 64 G CA 0.699 45.984 45.100 0.309 0.000 0.976 64 G HN 0.476 nan 8.290 nan 0.000 0.546 65 c N 0.871 119.583 118.600 0.187 0.000 2.522 65 c HA 0.331 4.902 4.570 0.002 0.000 0.271 65 c C 1.624 175.787 174.090 0.121 0.000 1.425 65 c CA 0.843 57.264 56.329 0.155 0.000 1.751 65 c CB -0.803 41.758 42.510 0.085 0.000 1.775 65 c HN 0.618 nan 8.230 nan 0.000 0.557 66 D N 0.265 120.720 120.400 0.092 0.000 2.587 66 D HA 0.366 5.008 4.640 0.002 0.000 0.233 66 D C 0.871 177.168 176.300 -0.004 0.000 1.213 66 D CA 0.861 54.881 54.000 0.034 0.000 0.827 66 D CB -0.364 40.440 40.800 0.006 0.000 1.006 66 D HN 0.483 nan 8.370 nan 0.000 0.490 67 G N -1.285 107.546 108.800 0.053 0.000 2.781 67 G HA2 0.352 4.313 3.960 0.002 0.000 0.683 67 G HA3 0.352 4.313 3.960 0.002 0.000 0.683 67 G C 0.203 174.828 174.900 -0.458 0.000 1.390 67 G CA -0.499 44.562 45.100 -0.065 0.000 0.850 67 G HN 0.771 nan 8.290 nan 0.000 0.557 68 G N -1.586 106.718 108.800 -0.827 0.000 2.348 68 G HA2 0.717 4.679 3.960 0.002 0.000 0.296 68 G HA3 0.717 4.679 3.960 0.002 0.000 0.296 68 G C -1.652 172.537 174.900 -1.185 0.000 1.258 68 G CA -0.217 44.089 45.100 -1.323 0.000 0.868 68 G HN 1.320 nan 8.290 nan 0.000 0.488 69 F N -0.106 119.509 119.950 -0.559 0.000 2.556 69 F HA 0.516 5.044 4.527 0.002 0.000 0.314 69 F C 1.196 176.894 175.800 -0.171 0.000 1.106 69 F CA -0.817 57.040 58.000 -0.239 0.000 0.911 69 F CB 2.449 41.314 39.000 -0.225 0.000 1.190 69 F HN 0.309 nan 8.300 nan 0.000 0.448 70 M N 0.338 119.936 119.600 -0.003 0.000 2.213 70 M HA -0.121 4.360 4.480 0.002 0.000 0.263 70 M C 2.244 178.190 176.300 -0.590 0.000 1.062 70 M CA 1.924 57.035 55.300 -0.314 0.000 1.105 70 M CB -0.896 31.488 32.600 -0.361 0.000 1.385 70 M HN 0.779 nan 8.290 nan 0.000 0.417 71 T N -2.344 112.029 114.554 -0.302 0.000 2.788 71 T HA -0.153 4.199 4.350 0.002 0.000 0.268 71 T C 1.546 176.055 174.700 -0.318 0.000 1.044 71 T CA 1.558 63.394 62.100 -0.441 0.000 1.139 71 T CB -0.502 68.243 68.868 -0.205 0.000 0.867 71 T HN 0.260 nan 8.240 nan 0.000 0.454 72 D N 1.584 121.894 120.400 -0.151 0.000 2.178 72 D HA 0.049 4.690 4.640 0.002 0.000 0.202 72 D C 2.410 178.702 176.300 -0.014 0.000 0.974 72 D CA 1.246 55.201 54.000 -0.075 0.000 0.841 72 D CB -0.898 39.831 40.800 -0.118 0.000 0.953 72 D HN 0.579 nan 8.370 nan 0.000 0.478 73 G N 0.341 109.105 108.800 -0.059 0.000 2.433 73 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 73 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 73 G C 1.351 176.248 174.900 -0.006 0.000 1.186 73 G CA 0.339 45.440 45.100 0.002 0.000 0.779 73 G HN 0.153 nan 8.290 nan 0.000 0.543 74 F N 0.876 120.792 119.950 -0.058 0.000 2.134 74 F HA -0.032 4.496 4.527 0.002 0.000 0.299 74 F C 2.817 178.625 175.800 0.014 0.000 1.097 74 F CA 1.182 59.131 58.000 -0.085 0.000 1.264 74 F CB -1.061 37.749 39.000 -0.316 0.000 1.001 74 F HN 0.166 nan 8.300 nan 0.000 0.479 75 Q N 0.070 119.974 119.800 0.173 0.000 2.061 75 Q HA -0.248 4.094 4.340 0.002 0.000 0.204 75 Q C 2.161 178.258 176.000 0.161 0.000 0.984 75 Q CA 1.933 57.852 55.803 0.194 0.000 0.846 75 Q CB -0.836 27.997 28.738 0.158 0.000 0.902 75 Q HN 0.395 nan 8.270 nan 0.000 0.421 76 F N 0.003 119.987 119.950 0.057 0.000 2.095 76 F HA -0.173 4.356 4.527 0.002 0.000 0.298 76 F C 1.693 177.528 175.800 0.058 0.000 1.104 76 F CA 1.658 59.689 58.000 0.051 0.000 1.232 76 F CB -0.233 38.797 39.000 0.048 0.000 0.987 76 F HN 0.128 nan 8.300 nan 0.000 0.475 77 I N 0.036 120.664 120.570 0.097 0.000 2.286 77 I HA -0.304 3.867 4.170 0.002 0.000 0.248 77 I C 2.324 178.393 176.117 -0.080 0.000 1.115 77 I CA 1.365 62.664 61.300 -0.002 0.000 1.392 77 I CB -0.509 37.585 38.000 0.156 0.000 1.065 77 I HN 0.184 nan 8.210 nan 0.000 0.418 78 I N 0.815 121.380 120.570 -0.009 0.000 2.113 78 I HA -0.290 3.881 4.170 0.002 0.000 0.238 78 I C 2.239 178.308 176.117 -0.079 0.000 1.070 78 I CA 1.410 62.698 61.300 -0.021 0.000 1.332 78 I CB -0.602 37.425 38.000 0.045 0.000 1.044 78 I HN 0.243 nan 8.210 nan 0.000 0.402 79 N N 0.952 119.593 118.700 -0.100 0.000 2.137 79 N HA -0.233 4.508 4.740 0.002 0.000 0.190 79 N C 1.617 177.003 175.510 -0.206 0.000 1.017 79 N CA 1.494 54.469 53.050 -0.125 0.000 0.859 79 N CB -0.673 37.754 38.487 -0.099 0.000 1.002 79 N HN 0.330 nan 8.380 nan 0.000 0.428 80 N N -0.354 118.118 118.700 -0.381 0.000 2.446 80 N HA 0.013 4.754 4.740 0.002 0.000 0.179 80 N C 0.700 176.088 175.510 -0.203 0.000 1.054 80 N CA 0.902 53.716 53.050 -0.394 0.000 0.905 80 N CB -0.010 38.008 38.487 -0.781 0.000 0.973 80 N HN 0.269 nan 8.380 nan 0.000 0.448 81 G N -1.686 107.021 108.800 -0.154 0.000 2.143 81 G HA2 -0.020 3.942 3.960 0.002 0.000 0.248 81 G HA3 -0.020 3.942 3.960 0.002 0.000 0.248 81 G C 0.402 175.261 174.900 -0.067 0.000 0.991 81 G CA 0.392 45.440 45.100 -0.087 0.000 0.689 81 G HN 0.897 nan 8.290 nan 0.000 0.522 82 G N -1.630 107.124 108.800 -0.076 0.000 2.369 82 G HA2 0.520 4.481 3.960 0.002 0.000 0.293 82 G HA3 0.520 4.481 3.960 0.002 0.000 0.293 82 G C -1.415 173.504 174.900 0.032 0.000 1.301 82 G CA 0.015 45.106 45.100 -0.015 0.000 0.913 82 G HN 1.516 nan 8.290 nan 0.000 0.540 83 I N -0.097 120.530 120.570 0.094 0.000 2.802 83 I HA 0.625 4.796 4.170 0.002 0.000 0.298 83 I C -0.450 175.778 176.117 0.184 0.000 1.176 83 I CA -0.970 60.423 61.300 0.155 0.000 1.025 83 I CB 2.184 40.267 38.000 0.138 0.000 1.243 83 I HN 0.670 nan 8.210 nan 0.000 0.424 84 N N 2.310 121.139 118.700 0.215 0.000 2.408 84 N HA 0.362 5.104 4.740 0.002 0.000 0.260 84 N C -0.647 174.948 175.510 0.142 0.000 1.242 84 N CA 0.000 53.208 53.050 0.262 0.000 0.959 84 N CB 1.014 39.682 38.487 0.302 0.000 1.201 84 N HN 0.709 nan 8.380 nan 0.000 0.511 85 T N -1.554 113.034 114.554 0.056 0.000 2.828 85 T HA 0.128 4.479 4.350 0.002 0.000 0.290 85 T C 1.170 175.863 174.700 -0.012 0.000 1.019 85 T CA -0.344 61.726 62.100 -0.049 0.000 1.031 85 T CB 0.941 69.681 68.868 -0.213 0.000 1.001 85 T HN 0.514 nan 8.240 nan 0.000 0.531 86 E N 1.187 121.364 120.200 -0.038 0.000 2.085 86 E HA -0.097 4.254 4.350 0.002 0.000 0.194 86 E C 2.274 178.881 176.600 0.012 0.000 0.994 86 E CA 1.762 58.149 56.400 -0.022 0.000 0.801 86 E CB -0.888 28.787 29.700 -0.040 0.000 0.743 86 E HN 0.813 nan 8.360 nan 0.000 0.453 87 A N 0.566 123.374 122.820 -0.019 0.000 1.902 87 A HA -0.197 4.124 4.320 0.002 0.000 0.217 87 A C 1.956 179.541 177.584 0.002 0.000 1.181 87 A CA 1.815 53.842 52.037 -0.016 0.000 0.623 87 A CB -0.618 18.352 19.000 -0.051 0.000 0.818 87 A HN 0.275 nan 8.150 nan 0.000 0.443 88 N N -2.154 116.545 118.700 -0.002 0.000 2.300 88 N HA -0.019 4.722 4.740 0.002 0.000 0.179 88 N C -0.282 175.280 175.510 0.087 0.000 1.016 88 N CA 0.846 53.910 53.050 0.024 0.000 0.876 88 N CB -0.068 38.431 38.487 0.019 0.000 0.979 88 N HN 0.465 nan 8.380 nan 0.000 0.432 89 Y N 2.188 122.485 120.300 -0.005 0.000 2.662 89 Y HA 0.373 4.925 4.550 0.002 0.000 0.358 89 Y C -2.547 173.354 175.900 0.002 0.000 1.041 89 Y CA -3.394 54.708 58.100 0.004 0.000 1.184 89 Y CB 0.502 38.971 38.460 0.014 0.000 1.114 89 Y HN -0.044 nan 8.280 nan 0.000 0.650 90 P HA 0.020 nan 4.420 nan 0.000 0.272 90 P C -0.814 176.592 177.300 0.178 0.000 1.230 90 P CA -0.013 63.184 63.100 0.160 0.000 0.788 90 P CB 1.215 32.979 31.700 0.105 0.000 0.949 91 Y N 1.175 121.484 120.300 0.015 0.000 2.335 91 Y HA 0.213 4.764 4.550 0.002 0.000 0.331 91 Y C 1.509 177.430 175.900 0.034 0.000 1.094 91 Y CA 0.759 58.860 58.100 0.002 0.000 1.253 91 Y CB 0.717 39.191 38.460 0.022 0.000 1.203 91 Y HN 0.440 nan 8.280 nan 0.000 0.508 92 T N 1.508 115.722 114.554 -0.566 0.000 2.975 92 T HA 0.365 4.716 4.350 0.002 0.000 0.257 92 T C 1.074 175.448 174.700 -0.544 0.000 1.003 92 T CA 0.270 62.134 62.100 -0.394 0.000 0.932 92 T CB -0.160 68.587 68.868 -0.201 0.000 1.087 92 T HN 1.359 nan 8.240 nan 0.000 0.512 93 A N 0.661 122.795 122.820 -1.143 0.000 2.861 93 A HA -0.164 4.157 4.320 0.002 0.000 0.261 93 A C 0.072 177.498 177.584 -0.262 0.000 1.351 93 A CA 1.422 53.080 52.037 -0.632 0.000 0.904 93 A CB -2.375 16.491 19.000 -0.223 0.000 1.076 93 A HN 0.765 nan 8.150 nan 0.000 0.729 94 E N -0.735 119.313 120.200 -0.254 0.000 2.340 94 E HA 0.428 4.779 4.350 0.002 0.000 0.273 94 E C -0.722 175.828 176.600 -0.082 0.000 0.891 94 E CA -0.919 55.411 56.400 -0.117 0.000 0.757 94 E CB 1.291 30.936 29.700 -0.092 0.000 1.231 94 E HN 0.508 nan 8.360 nan 0.000 0.439 95 E N 1.084 121.265 120.200 -0.032 0.000 2.299 95 E HA 0.304 4.656 4.350 0.002 0.000 0.272 95 E C -0.174 176.423 176.600 -0.005 0.000 1.043 95 E CA -0.128 56.268 56.400 -0.007 0.000 0.895 95 E CB 0.976 30.683 29.700 0.011 0.000 1.011 95 E HN 0.526 nan 8.360 nan 0.000 0.432 96 G N 2.521 111.326 108.800 0.008 0.000 2.788 96 G HA2 0.254 4.215 3.960 0.002 0.000 0.293 96 G HA3 0.254 4.215 3.960 0.002 0.000 0.293 96 G C -0.823 174.102 174.900 0.041 0.000 1.305 96 G CA -0.692 44.422 45.100 0.023 0.000 1.005 96 G HN 0.420 nan 8.290 nan 0.000 0.496 97 Q N -0.721 119.104 119.800 0.043 0.000 2.332 97 Q HA 0.220 4.561 4.340 0.002 0.000 0.263 97 Q C 0.159 176.210 176.000 0.086 0.000 0.979 97 Q CA -0.263 55.569 55.803 0.049 0.000 0.885 97 Q CB 1.525 30.282 28.738 0.032 0.000 1.218 97 Q HN 0.506 nan 8.270 nan 0.000 0.405 98 c N 4.603 123.259 118.600 0.092 0.000 2.662 98 c HA 0.005 4.576 4.570 0.002 0.000 0.402 98 c C 0.533 174.700 174.090 0.128 0.000 1.397 98 c CA -0.532 55.884 56.329 0.146 0.000 1.575 98 c CB -1.219 41.363 42.510 0.119 0.000 2.406 98 c HN 0.690 nan 8.230 nan 0.000 0.609 99 N N 5.146 123.930 118.700 0.139 0.000 2.400 99 N HA 0.052 4.793 4.740 0.002 0.000 0.267 99 N C 0.982 176.513 175.510 0.036 0.000 1.208 99 N CA 0.202 53.239 53.050 -0.021 0.000 0.951 99 N CB 0.386 38.686 38.487 -0.313 0.000 1.227 99 N HN 0.827 nan 8.380 nan 0.000 0.488 100 L N 2.370 123.619 121.223 0.044 0.000 2.083 100 L HA -0.169 4.173 4.340 0.002 0.000 0.209 100 L C 1.512 178.410 176.870 0.046 0.000 1.083 100 L CA 0.981 55.859 54.840 0.064 0.000 0.752 100 L CB -0.102 41.986 42.059 0.048 0.000 0.899 100 L HN 0.420 nan 8.230 nan 0.000 0.433 101 D N 0.010 120.414 120.400 0.007 0.000 2.117 101 D HA -0.144 4.497 4.640 0.002 0.000 0.197 101 D C 2.360 178.664 176.300 0.007 0.000 0.987 101 D CA 1.237 55.237 54.000 -0.001 0.000 0.829 101 D CB -0.106 40.681 40.800 -0.023 0.000 0.961 101 D HN 0.278 nan 8.370 nan 0.000 0.460 102 L N 0.407 121.607 121.223 -0.037 0.000 2.156 102 L HA -0.098 4.243 4.340 0.002 0.000 0.208 102 L C 2.548 179.515 176.870 0.162 0.000 1.095 102 L CA 0.664 55.496 54.840 -0.013 0.000 0.770 102 L CB -0.354 41.511 42.059 -0.323 0.000 0.914 102 L HN 0.023 nan 8.230 nan 0.000 0.439 103 Q N 0.139 120.059 119.800 0.200 0.000 2.170 103 Q HA -0.286 4.055 4.340 0.002 0.000 0.203 103 Q C 2.153 178.247 176.000 0.157 0.000 0.976 103 Q CA 1.565 57.523 55.803 0.260 0.000 0.858 103 Q CB 0.106 29.008 28.738 0.273 0.000 0.907 103 Q HN 0.327 nan 8.270 nan 0.000 0.433 104 Q N 0.812 120.671 119.800 0.099 0.000 2.378 104 Q HA -0.017 4.325 4.340 0.002 0.000 0.205 104 Q C -0.496 175.526 176.000 0.037 0.000 0.954 104 Q CA 0.666 56.500 55.803 0.051 0.000 0.901 104 Q CB 0.412 29.169 28.738 0.032 0.000 0.981 104 Q HN 0.312 nan 8.270 nan 0.000 0.483 105 E N 0.892 121.137 120.200 0.074 0.000 2.152 105 E HA 0.208 4.560 4.350 0.002 0.000 0.285 105 E C -0.946 175.705 176.600 0.086 0.000 1.043 105 E CA -0.082 56.358 56.400 0.067 0.000 0.839 105 E CB 0.851 30.655 29.700 0.173 0.000 1.069 105 E HN 0.009 nan 8.360 nan 0.000 0.399 106 K N 2.762 123.118 120.400 -0.072 0.000 2.450 106 K HA 0.267 4.588 4.320 0.002 0.000 0.257 106 K C -0.700 175.788 176.600 -0.187 0.000 0.953 106 K CA -0.372 55.894 56.287 -0.036 0.000 0.844 106 K CB 1.113 33.588 32.500 -0.042 0.000 1.103 106 K HN 0.491 nan 8.250 nan 0.000 0.429 107 Y N 0.425 120.743 120.300 0.030 0.000 2.483 107 Y HA 0.204 4.755 4.550 0.002 0.000 0.258 107 Y C 0.305 176.215 175.900 0.017 0.000 1.083 107 Y CA -0.280 57.834 58.100 0.023 0.000 1.283 107 Y CB 1.435 39.911 38.460 0.025 0.000 1.178 107 Y HN 0.183 nan 8.280 nan 0.000 0.515 108 V N -0.300 119.701 119.914 0.146 0.000 2.760 108 V HA 0.514 4.636 4.120 0.002 0.000 0.309 108 V C -0.592 175.531 176.094 0.047 0.000 1.077 108 V CA -0.878 61.471 62.300 0.082 0.000 0.910 108 V CB 2.099 33.967 31.823 0.075 0.000 1.008 108 V HN -0.049 nan 8.190 nan 0.000 0.424 109 S N 4.190 119.902 115.700 0.020 0.000 2.568 109 S HA 0.833 5.304 4.470 0.002 0.000 0.293 109 S C -0.658 173.926 174.600 -0.026 0.000 1.089 109 S CA -0.595 57.603 58.200 -0.003 0.000 0.945 109 S CB 2.007 65.198 63.200 -0.015 0.000 1.077 109 S HN 0.756 nan 8.310 nan 0.000 0.485 110 I N -1.464 119.078 120.570 -0.045 0.000 2.892 110 I HA 0.637 4.809 4.170 0.002 0.000 0.306 110 I C -0.530 175.490 176.117 -0.163 0.000 1.078 110 I CA -0.839 60.402 61.300 -0.099 0.000 1.032 110 I CB 1.840 39.799 38.000 -0.068 0.000 1.229 110 I HN 0.376 nan 8.210 nan 0.000 0.435 111 D N 0.947 121.158 120.400 -0.315 0.000 2.324 111 D HA 0.107 4.749 4.640 0.002 0.000 0.212 111 D C 0.664 176.766 176.300 -0.330 0.000 0.984 111 D CA 1.061 54.775 54.000 -0.477 0.000 0.885 111 D CB 1.003 41.055 40.800 -1.247 0.000 0.996 111 D HN 0.728 nan 8.370 nan 0.000 0.505 112 T N -1.296 113.102 114.554 -0.260 0.000 2.677 112 T HA 0.415 4.766 4.350 0.002 0.000 0.305 112 T C -2.053 172.589 174.700 -0.096 0.000 1.569 112 T CA -0.824 61.188 62.100 -0.147 0.000 0.984 112 T CB 0.891 69.675 68.868 -0.139 0.000 1.629 112 T HN 0.090 nan 8.240 nan 0.000 0.494 113 Y N -0.367 119.808 120.300 -0.208 0.000 2.615 113 Y HA 0.894 5.445 4.550 0.002 0.000 0.341 113 Y C -1.098 174.608 175.900 -0.324 0.000 1.089 113 Y CA -0.970 56.919 58.100 -0.352 0.000 1.049 113 Y CB 1.450 39.669 38.460 -0.400 0.000 1.296 113 Y HN 0.681 nan 8.280 nan 0.000 0.470 114 E N 1.378 121.311 120.200 -0.446 0.000 2.367 114 E HA 0.345 4.696 4.350 0.002 0.000 0.273 114 E C -1.475 174.859 176.600 -0.443 0.000 0.903 114 E CA -1.397 54.683 56.400 -0.532 0.000 0.764 114 E CB 1.932 31.282 29.700 -0.583 0.000 1.252 114 E HN 0.585 nan 8.360 nan 0.000 0.446 115 N N 0.917 119.501 118.700 -0.192 0.000 2.456 115 N HA 0.209 4.950 4.740 0.002 0.000 0.288 115 N C -0.546 174.958 175.510 -0.010 0.000 1.059 115 N CA -0.364 52.661 53.050 -0.041 0.000 0.946 115 N CB 1.714 40.232 38.487 0.052 0.000 1.150 115 N HN 0.132 nan 8.380 nan 0.000 0.479 116 V N 3.591 123.553 119.914 0.080 0.000 2.572 116 V HA 0.118 4.239 4.120 0.002 0.000 0.291 116 V C -1.766 174.405 176.094 0.128 0.000 1.039 116 V CA -1.173 61.217 62.300 0.149 0.000 1.055 116 V CB 0.267 32.191 31.823 0.167 0.000 0.969 116 V HN 0.523 nan 8.190 nan 0.000 0.482 117 P HA -0.031 nan 4.420 nan 0.000 0.261 117 P C -0.511 176.877 177.300 0.146 0.000 1.173 117 P CA 0.220 63.407 63.100 0.146 0.000 0.760 117 P CB -0.024 31.739 31.700 0.106 0.000 0.783 118 Y N 1.366 121.699 120.300 0.056 0.000 2.578 118 Y HA 0.055 4.606 4.550 0.002 0.000 0.339 118 Y C 0.806 176.746 175.900 0.066 0.000 1.231 118 Y CA -0.853 57.280 58.100 0.055 0.000 1.461 118 Y CB -0.143 38.344 38.460 0.045 0.000 1.323 118 Y HN 0.331 nan 8.280 nan 0.000 0.590 119 N N 1.315 119.971 118.700 -0.073 0.000 2.725 119 N HA -0.275 4.466 4.740 0.002 0.000 0.251 119 N C -1.502 173.927 175.510 -0.135 0.000 1.031 119 N CA 1.238 54.204 53.050 -0.140 0.000 0.720 119 N CB -1.428 36.904 38.487 -0.258 0.000 0.930 119 N HN 0.728 nan 8.380 nan 0.000 0.543 120 N N 0.054 118.738 118.700 -0.028 0.000 2.675 120 N HA 0.154 4.896 4.740 0.002 0.000 0.254 120 N C 0.437 176.025 175.510 0.131 0.000 1.224 120 N CA -0.274 52.800 53.050 0.040 0.000 0.777 120 N CB 0.677 39.178 38.487 0.023 0.000 1.256 120 N HN 0.189 nan 8.380 nan 0.000 0.531 121 E N 1.005 121.320 120.200 0.190 0.000 2.204 121 E HA -0.163 4.188 4.350 0.002 0.000 0.195 121 E C 1.245 178.042 176.600 0.329 0.000 0.990 121 E CA 0.995 57.582 56.400 0.312 0.000 0.821 121 E CB 0.185 30.102 29.700 0.362 0.000 0.750 121 E HN 0.651 nan 8.360 nan 0.000 0.477 122 W N 1.073 122.427 121.300 0.090 0.000 2.381 122 W HA -0.147 4.514 4.660 0.002 0.000 0.301 122 W C 2.101 178.664 176.519 0.073 0.000 1.205 122 W CA 1.460 58.837 57.345 0.053 0.000 1.285 122 W CB -0.121 29.350 29.460 0.018 0.000 1.133 122 W HN 0.082 nan 8.180 nan 0.000 0.521 123 A N 0.944 123.794 122.820 0.050 0.000 1.933 123 A HA -0.233 4.088 4.320 0.002 0.000 0.218 123 A C 1.923 179.480 177.584 -0.045 0.000 1.175 123 A CA 1.739 53.750 52.037 -0.044 0.000 0.628 123 A CB -1.143 17.899 19.000 0.070 0.000 0.814 123 A HN 0.348 nan 8.150 nan 0.000 0.444 124 L N -0.206 121.035 121.223 0.030 0.000 2.046 124 L HA -0.184 4.158 4.340 0.002 0.000 0.208 124 L C 2.505 179.422 176.870 0.079 0.000 1.077 124 L CA 2.564 57.414 54.840 0.016 0.000 0.747 124 L CB -0.777 41.238 42.059 -0.074 0.000 0.896 124 L HN 0.603 nan 8.230 nan 0.000 0.432 125 Q N -1.347 118.550 119.800 0.162 0.000 2.084 125 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 125 Q C 1.888 177.817 176.000 -0.117 0.000 0.978 125 Q CA 2.365 58.183 55.803 0.025 0.000 0.844 125 Q CB -0.072 28.472 28.738 -0.324 0.000 0.898 125 Q HN 0.573 nan 8.270 nan 0.000 0.426 126 T N 0.586 114.939 114.554 -0.334 0.000 2.684 126 T HA -0.154 4.197 4.350 0.002 0.000 0.267 126 T C 1.764 176.406 174.700 -0.097 0.000 1.036 126 T CA 1.344 63.264 62.100 -0.300 0.000 1.148 126 T CB -0.374 68.249 68.868 -0.409 0.000 0.863 126 T HN 0.470 nan 8.240 nan 0.000 0.436 127 A N 0.891 123.659 122.820 -0.086 0.000 1.898 127 A HA -0.026 4.295 4.320 0.002 0.000 0.216 127 A C 2.569 180.145 177.584 -0.015 0.000 1.181 127 A CA 1.263 53.212 52.037 -0.146 0.000 0.620 127 A CB -0.943 17.956 19.000 -0.168 0.000 0.819 127 A HN 0.359 nan 8.150 nan 0.000 0.442 128 V N -0.092 119.905 119.914 0.138 0.000 2.515 128 V HA -0.199 3.922 4.120 0.002 0.000 0.250 128 V C 2.943 179.319 176.094 0.470 0.000 1.058 128 V CA 1.600 64.096 62.300 0.328 0.000 1.064 128 V CB -1.098 31.018 31.823 0.489 0.000 0.675 128 V HN 0.600 nan 8.190 nan 0.000 0.461 129 A N -1.275 121.773 122.820 0.381 0.000 2.070 129 A HA -0.241 4.080 4.320 0.002 0.000 0.220 129 A C 2.084 179.924 177.584 0.427 0.000 1.159 129 A CA 1.893 54.118 52.037 0.313 0.000 0.656 129 A CB -0.528 18.602 19.000 0.216 0.000 0.800 129 A HN 0.664 nan 8.150 nan 0.000 0.453 130 Y N -0.111 120.336 120.300 0.245 0.000 2.479 130 Y HA 0.222 4.773 4.550 0.002 0.000 0.283 130 Y C 0.696 176.578 175.900 -0.029 0.000 1.109 130 Y CA 0.965 59.165 58.100 0.167 0.000 1.239 130 Y CB 0.356 38.784 38.460 -0.054 0.000 1.108 130 Y HN 0.594 nan 8.280 nan 0.000 0.548 131 Q N -1.089 118.563 119.800 -0.247 0.000 2.702 131 Q HA 0.380 4.722 4.340 0.002 0.000 0.289 131 Q C -3.176 172.497 176.000 -0.545 0.000 0.923 131 Q CA -2.367 52.895 55.803 -0.902 0.000 0.787 131 Q CB 2.027 30.394 28.738 -0.618 0.000 1.476 131 Q HN -0.193 nan 8.270 nan 0.000 0.402 132 P HA 0.088 nan 4.420 nan 0.000 0.266 132 P C -0.997 176.272 177.300 -0.052 0.000 1.195 132 P CA -0.021 62.968 63.100 -0.185 0.000 0.768 132 P CB 0.634 32.238 31.700 -0.160 0.000 0.838 133 V N 3.167 123.108 119.914 0.046 0.000 2.588 133 V HA 0.230 4.351 4.120 0.002 0.000 0.304 133 V C 0.115 176.269 176.094 0.100 0.000 1.042 133 V CA -0.496 61.865 62.300 0.102 0.000 0.877 133 V CB 1.976 33.849 31.823 0.085 0.000 0.996 133 V HN 0.420 nan 8.190 nan 0.000 0.425 134 S N 3.703 119.504 115.700 0.167 0.000 2.531 134 S HA 0.562 5.033 4.470 0.002 0.000 0.279 134 S C -0.097 174.541 174.600 0.063 0.000 1.305 134 S CA -0.387 57.883 58.200 0.116 0.000 1.058 134 S CB 1.045 64.356 63.200 0.185 0.000 0.899 134 S HN 0.907 nan 8.310 nan 0.000 0.493 135 V N -0.192 119.718 119.914 -0.006 0.000 3.159 135 V HA 1.037 5.159 4.120 0.002 0.000 0.308 135 V C -0.570 175.491 176.094 -0.056 0.000 1.190 135 V CA -1.272 61.010 62.300 -0.029 0.000 1.037 135 V CB 1.564 33.340 31.823 -0.078 0.000 1.060 135 V HN 0.904 nan 8.190 nan 0.000 0.437 136 A N 2.562 125.358 122.820 -0.039 0.000 2.374 136 A HA 1.044 5.366 4.320 0.002 0.000 0.317 136 A C -0.957 176.606 177.584 -0.035 0.000 1.094 136 A CA -0.602 51.399 52.037 -0.060 0.000 0.765 136 A CB 1.498 20.474 19.000 -0.041 0.000 1.268 136 A HN 2.076 nan 8.150 nan 0.000 0.438 137 L N -1.751 119.440 121.223 -0.053 0.000 2.502 137 L HA 0.703 5.044 4.340 0.002 0.000 0.253 137 L C -0.361 176.448 176.870 -0.101 0.000 1.070 137 L CA -0.792 54.025 54.840 -0.039 0.000 0.871 137 L CB 0.955 43.015 42.059 0.001 0.000 1.487 137 L HN 0.524 nan 8.230 nan 0.000 0.408 138 E N 0.719 120.859 120.200 -0.100 0.000 1.996 138 E HA 0.564 4.915 4.350 0.002 0.000 0.280 138 E C -0.287 176.072 176.600 -0.401 0.000 1.092 138 E CA 0.245 56.565 56.400 -0.134 0.000 0.862 138 E CB 1.399 31.095 29.700 -0.007 0.000 1.066 138 E HN 0.825 nan 8.360 nan 0.000 0.396 139 A N 3.479 125.979 122.820 -0.532 0.000 2.538 139 A HA 0.372 4.693 4.320 0.002 0.000 0.269 139 A C 1.345 178.724 177.584 -0.342 0.000 1.231 139 A CA 0.512 51.926 52.037 -1.039 0.000 0.948 139 A CB 0.443 18.777 19.000 -1.110 0.000 1.110 139 A HN 0.509 nan 8.150 nan 0.000 0.529 140 A N -0.077 122.658 122.820 -0.142 0.000 2.081 140 A HA 0.459 4.780 4.320 0.002 0.000 0.214 140 A C 1.487 179.116 177.584 0.075 0.000 1.158 140 A CA 0.767 52.790 52.037 -0.023 0.000 0.724 140 A CB -0.557 18.437 19.000 -0.011 0.000 0.826 140 A HN 0.713 nan 8.150 nan 0.000 0.463 141 G N -2.336 106.551 108.800 0.144 0.000 2.544 141 G HA2 0.230 4.192 3.960 0.002 0.000 0.242 141 G HA3 0.230 4.192 3.960 0.002 0.000 0.242 141 G C 0.506 175.616 174.900 0.350 0.000 1.247 141 G CA 0.010 45.263 45.100 0.255 0.000 0.840 141 G HN 0.317 nan 8.290 nan 0.000 0.578 142 Y N 1.880 122.331 120.300 0.251 0.000 2.114 142 Y HA -0.298 4.254 4.550 0.003 0.000 0.282 142 Y C 2.623 178.784 175.900 0.435 0.000 1.165 142 Y CA 2.714 61.004 58.100 0.316 0.000 1.148 142 Y CB -0.182 38.392 38.460 0.190 0.000 0.972 142 Y HN 0.695 nan 8.280 nan 0.000 0.504 143 N N -1.008 118.052 118.700 0.600 0.000 2.142 143 N HA -0.182 4.559 4.740 0.002 0.000 0.186 143 N C 1.618 177.457 175.510 0.549 0.000 1.023 143 N CA 1.226 54.638 53.050 0.604 0.000 0.852 143 N CB -0.519 38.346 38.487 0.630 0.000 0.998 143 N HN 0.311 nan 8.380 nan 0.000 0.424 144 F N 2.129 122.261 119.950 0.303 0.000 2.102 144 F HA -0.145 4.383 4.527 0.001 0.000 0.298 144 F C 2.362 178.338 175.800 0.293 0.000 1.105 144 F CA 1.404 59.372 58.000 -0.054 0.000 1.239 144 F CB -0.154 38.819 39.000 -0.046 0.000 0.991 144 F HN 0.026 nan 8.300 nan 0.000 0.474 145 Q N -0.888 119.223 119.800 0.518 0.000 2.135 145 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 145 Q C 1.501 177.573 176.000 0.119 0.000 0.981 145 Q CA 1.844 57.819 55.803 0.286 0.000 0.856 145 Q CB -0.625 28.070 28.738 -0.072 0.000 0.902 145 Q HN 0.607 nan 8.270 nan 0.000 0.425 146 H N -1.777 117.340 119.070 0.079 0.000 2.549 146 H HA 0.077 4.634 4.556 0.003 0.000 0.279 146 H C -0.461 174.848 175.328 -0.030 0.000 1.018 146 H CA -0.466 55.555 56.048 -0.045 0.000 1.175 146 H CB -0.116 29.489 29.762 -0.261 0.000 1.485 146 H HN 0.163 nan 8.280 nan 0.000 0.543 147 Y N 1.017 121.274 120.300 -0.071 0.000 2.810 147 Y HA -0.070 4.480 4.550 0.002 0.000 0.332 147 Y C 1.337 176.942 175.900 -0.491 0.000 1.243 147 Y CA 0.659 58.589 58.100 -0.283 0.000 1.537 147 Y CB 0.767 38.901 38.460 -0.544 0.000 1.265 147 Y HN 0.106 nan 8.280 nan 0.000 0.572 148 S N 2.484 117.564 115.700 -1.034 0.000 2.818 148 S HA 0.254 4.725 4.470 0.002 0.000 0.251 148 S C -0.273 173.757 174.600 -0.950 0.000 1.083 148 S CA 0.383 58.084 58.200 -0.831 0.000 0.871 148 S CB -0.385 62.576 63.200 -0.398 0.000 0.831 148 S HN 0.921 nan 8.310 nan 0.000 0.470 149 S N -0.661 114.452 115.700 -0.978 0.000 2.565 149 S HA 0.728 5.200 4.470 0.002 0.000 0.269 149 S C 0.110 174.533 174.600 -0.296 0.000 1.153 149 S CA -0.044 57.819 58.200 -0.562 0.000 0.835 149 S CB 0.841 63.868 63.200 -0.287 0.000 1.122 149 S HN 1.688 nan 8.310 nan 0.000 0.462 150 G N 0.671 109.425 108.800 -0.077 0.000 2.627 150 G HA2 -0.005 3.957 3.960 0.002 0.000 0.214 150 G HA3 -0.005 3.957 3.960 0.002 0.000 0.214 150 G C -1.011 173.993 174.900 0.174 0.000 1.331 150 G CA -0.466 44.658 45.100 0.039 0.000 0.891 150 G HN 1.290 nan 8.290 nan 0.000 0.539 151 I N 0.527 121.172 120.570 0.124 0.000 2.304 151 I HA 0.378 4.549 4.170 0.002 0.000 0.291 151 I C 0.287 176.528 176.117 0.208 0.000 1.018 151 I CA -0.447 60.935 61.300 0.138 0.000 1.260 151 I CB 1.076 39.130 38.000 0.089 0.000 1.390 151 I HN 0.453 nan 8.210 nan 0.000 0.475 152 F N 6.317 126.298 119.950 0.052 0.000 2.506 152 F HA 0.122 4.652 4.527 0.004 0.000 0.371 152 F C 1.358 177.205 175.800 0.078 0.000 1.078 152 F CA 0.032 58.047 58.000 0.025 0.000 1.195 152 F CB 0.805 39.663 39.000 -0.237 0.000 1.099 152 F HN 0.563 nan 8.300 nan 0.000 0.548 153 T N 2.225 116.495 114.554 -0.474 0.000 3.145 153 T HA 0.587 4.938 4.350 0.002 0.000 0.281 153 T C 0.548 174.985 174.700 -0.439 0.000 1.003 153 T CA 0.053 61.978 62.100 -0.292 0.000 0.901 153 T CB -0.589 68.205 68.868 -0.124 0.000 1.112 153 T HN 1.297 nan 8.240 nan 0.000 0.535 154 G N 2.452 110.602 108.800 -1.083 0.000 2.549 154 G HA2 0.103 4.065 3.960 0.002 0.000 0.404 154 G HA3 0.103 4.065 3.960 0.002 0.000 0.404 154 G C -2.922 171.746 174.900 -0.386 0.000 1.292 154 G CA -0.643 44.094 45.100 -0.605 0.000 0.935 154 G HN 0.431 nan 8.290 nan 0.000 0.512 155 P HA 0.583 nan 4.420 nan 0.000 0.274 155 P C 0.148 177.603 177.300 0.258 0.000 1.231 155 P CA 0.465 63.617 63.100 0.086 0.000 0.790 155 P CB 0.975 32.739 31.700 0.106 0.000 0.951 156 c N -1.278 117.467 118.600 0.242 0.000 3.284 156 c HA 0.783 5.354 4.570 0.002 0.000 0.338 156 c C 0.607 174.808 174.090 0.185 0.000 1.237 156 c CA -0.542 55.961 56.329 0.290 0.000 1.276 156 c CB 1.322 44.105 42.510 0.456 0.000 1.601 156 c HN 0.717 nan 8.230 nan 0.000 0.494 157 G N 0.663 109.550 108.800 0.145 0.000 2.516 157 G HA2 0.514 4.476 3.960 0.002 0.000 0.276 157 G HA3 0.514 4.476 3.960 0.002 0.000 0.276 157 G C 0.707 175.668 174.900 0.102 0.000 1.390 157 G CA 0.489 45.653 45.100 0.105 0.000 1.050 157 G HN 1.792 nan 8.290 nan 0.000 0.519 158 T N -3.572 111.031 114.554 0.082 0.000 3.170 158 T HA 0.582 4.933 4.350 0.002 0.000 0.288 158 T C 0.731 175.468 174.700 0.063 0.000 0.992 158 T CA 0.549 62.697 62.100 0.080 0.000 0.909 158 T CB 0.163 69.082 68.868 0.086 0.000 1.133 158 T HN 0.860 nan 8.240 nan 0.000 0.530 159 A N 1.813 124.662 122.820 0.049 0.000 2.477 159 A HA 0.537 4.858 4.320 0.002 0.000 0.246 159 A C 0.864 178.462 177.584 0.022 0.000 1.078 159 A CA -0.358 51.701 52.037 0.037 0.000 0.770 159 A CB -0.033 18.985 19.000 0.030 0.000 1.011 159 A HN 1.057 nan 8.150 nan 0.000 0.494 160 V N 0.932 120.862 119.914 0.026 0.000 2.052 160 V HA 0.204 4.325 4.120 0.002 0.000 0.281 160 V C 0.188 176.272 176.094 -0.017 0.000 1.668 160 V CA 0.388 62.695 62.300 0.011 0.000 1.621 160 V CB -0.981 30.865 31.823 0.038 0.000 1.488 160 V HN 0.849 nan 8.190 nan 0.000 0.513 161 D N -0.222 120.165 120.400 -0.021 0.000 2.339 161 D HA 0.099 4.741 4.640 0.002 0.000 0.217 161 D C 0.468 176.780 176.300 0.020 0.000 1.050 161 D CA 0.376 54.366 54.000 -0.017 0.000 0.856 161 D CB -0.092 40.702 40.800 -0.010 0.000 0.922 161 D HN 0.703 nan 8.370 nan 0.000 0.518 162 H N -0.445 118.540 119.070 -0.142 0.000 3.042 162 H HA 0.614 5.171 4.556 0.002 0.000 0.345 162 H C -1.556 173.658 175.328 -0.189 0.000 1.052 162 H CA -0.739 55.207 56.048 -0.170 0.000 1.311 162 H CB 1.521 31.146 29.762 -0.227 0.000 1.810 162 H HN 0.063 nan 8.280 nan 0.000 0.505 163 A N 4.076 126.521 122.820 -0.624 0.000 2.309 163 A HA 0.698 5.019 4.320 0.002 0.000 0.298 163 A C -0.317 176.931 177.584 -0.560 0.000 1.165 163 A CA 0.220 51.992 52.037 -0.441 0.000 0.821 163 A CB 0.207 19.042 19.000 -0.274 0.000 1.102 163 A HN 0.862 nan 8.150 nan 0.000 0.500 164 V N -0.667 119.063 119.914 -0.305 0.000 3.084 164 V HA 0.913 5.034 4.120 0.002 0.000 0.311 164 V C -0.391 175.637 176.094 -0.110 0.000 1.311 164 V CA -0.681 61.480 62.300 -0.232 0.000 1.062 164 V CB 1.466 33.193 31.823 -0.161 0.000 1.113 164 V HN 0.784 nan 8.190 nan 0.000 0.468 165 T N 1.645 116.171 114.554 -0.048 0.000 2.841 165 T HA 0.645 4.996 4.350 0.002 0.000 0.285 165 T C -0.397 174.349 174.700 0.077 0.000 0.991 165 T CA -0.104 62.005 62.100 0.016 0.000 0.966 165 T CB 1.134 70.019 68.868 0.028 0.000 0.962 165 T HN 0.668 nan 8.240 nan 0.000 0.438 166 I N 3.504 124.118 120.570 0.073 0.000 2.396 166 I HA 0.150 4.321 4.170 0.002 0.000 0.289 166 I C 1.268 177.515 176.117 0.217 0.000 1.056 166 I CA -0.243 61.142 61.300 0.141 0.000 1.365 166 I CB 1.081 39.111 38.000 0.051 0.000 1.407 166 I HN 0.546 nan 8.210 nan 0.000 0.509 167 V N 2.575 122.660 119.914 0.285 0.000 3.380 167 V HA 0.703 4.824 4.120 0.002 0.000 0.307 167 V C 0.496 176.782 176.094 0.320 0.000 1.434 167 V CA 0.309 62.816 62.300 0.344 0.000 1.075 167 V CB -0.299 31.707 31.823 0.305 0.000 0.954 167 V HN 0.932 nan 8.190 nan 0.000 0.444 168 G N 0.050 109.005 108.800 0.259 0.000 2.317 168 G HA2 0.512 4.473 3.960 0.002 0.000 0.293 168 G HA3 0.512 4.473 3.960 0.002 0.000 0.293 168 G C -1.604 173.403 174.900 0.178 0.000 1.287 168 G CA -0.045 45.059 45.100 0.006 0.000 0.850 168 G HN 1.191 nan 8.290 nan 0.000 0.515 169 Y N -2.285 117.910 120.300 -0.176 0.000 2.677 169 Y HA 0.880 5.431 4.550 0.002 0.000 0.334 169 Y C 0.136 175.712 175.900 -0.540 0.000 1.196 169 Y CA -0.597 57.326 58.100 -0.294 0.000 1.059 169 Y CB 1.160 39.427 38.460 -0.321 0.000 1.315 169 Y HN 1.922 nan 8.280 nan 0.000 0.455 170 G N -0.214 108.187 108.800 -0.665 0.000 2.490 170 G HA2 0.564 4.525 3.960 0.002 0.000 0.308 170 G HA3 0.564 4.525 3.960 0.002 0.000 0.308 170 G C -1.870 172.594 174.900 -0.726 0.000 1.286 170 G CA -0.693 44.123 45.100 -0.473 0.000 0.825 170 G HN 0.800 nan 8.290 nan 0.000 0.479 171 T N 0.365 114.808 114.554 -0.185 0.000 2.971 171 T HA 0.643 4.994 4.350 0.002 0.000 0.304 171 T C -1.311 173.520 174.700 0.218 0.000 1.038 171 T CA -0.537 61.578 62.100 0.025 0.000 1.007 171 T CB 2.191 71.059 68.868 0.000 0.000 1.055 171 T HN 0.619 nan 8.240 nan 0.000 0.451 172 E N 1.277 121.644 120.200 0.279 0.000 2.263 172 E HA 0.490 4.841 4.350 0.002 0.000 0.268 172 E C 0.584 177.245 176.600 0.102 0.000 0.884 172 E CA -0.507 55.998 56.400 0.175 0.000 0.766 172 E CB 1.292 31.094 29.700 0.170 0.000 1.196 172 E HN 0.972 nan 8.360 nan 0.000 0.416 173 G N 2.903 111.736 108.800 0.055 0.000 2.283 173 G HA2 -0.290 3.671 3.960 0.002 0.000 0.280 173 G HA3 -0.290 3.671 3.960 0.002 0.000 0.280 173 G C 0.915 175.837 174.900 0.038 0.000 1.029 173 G CA 0.801 45.922 45.100 0.036 0.000 0.840 173 G HN 1.477 nan 8.290 nan 0.000 0.505 174 G N -1.727 107.097 108.800 0.041 0.000 2.179 174 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 174 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 174 G C 0.344 175.267 174.900 0.038 0.000 0.977 174 G CA 0.492 45.611 45.100 0.031 0.000 0.641 174 G HN 1.370 nan 8.290 nan 0.000 0.533 175 I N 1.895 122.506 120.570 0.068 0.000 2.321 175 I HA 0.322 4.493 4.170 0.002 0.000 0.291 175 I C -0.528 175.660 176.117 0.119 0.000 0.998 175 I CA -0.980 60.370 61.300 0.082 0.000 1.227 175 I CB 1.183 39.240 38.000 0.095 0.000 1.368 175 I HN -0.088 nan 8.210 nan 0.000 0.466 176 D N 6.285 126.707 120.400 0.035 0.000 2.345 176 D HA 0.318 4.959 4.640 0.002 0.000 0.247 176 D C -0.766 175.528 176.300 -0.010 0.000 1.108 176 D CA 0.436 54.393 54.000 -0.072 0.000 0.894 176 D CB 1.139 41.834 40.800 -0.174 0.000 1.203 176 D HN 0.409 nan 8.370 nan 0.000 0.430 177 Y N -1.993 118.239 120.300 -0.114 0.000 2.588 177 Y HA 0.637 5.188 4.550 0.002 0.000 0.343 177 Y C -1.450 174.363 175.900 -0.145 0.000 1.065 177 Y CA -1.643 56.409 58.100 -0.081 0.000 1.038 177 Y CB 0.600 39.100 38.460 0.067 0.000 1.297 177 Y HN 0.277 nan 8.280 nan 0.000 0.467 178 W N 2.359 123.857 121.300 0.329 0.000 2.449 178 W HA 0.715 5.376 4.660 0.002 0.000 0.331 178 W C -0.833 175.923 176.519 0.395 0.000 1.119 178 W CA -0.851 56.669 57.345 0.292 0.000 1.240 178 W CB 1.389 30.978 29.460 0.215 0.000 1.251 178 W HN 0.359 nan 8.180 nan 0.000 0.576 179 I N 3.162 124.081 120.570 0.581 0.000 2.304 179 I HA 0.240 4.411 4.170 0.002 0.000 0.291 179 I C -0.408 175.937 176.117 0.380 0.000 1.018 179 I CA -0.805 60.749 61.300 0.423 0.000 1.260 179 I CB 0.511 38.684 38.000 0.289 0.000 1.390 179 I HN -0.021 nan 8.210 nan 0.000 0.475 180 V N 7.028 127.155 119.914 0.354 0.000 2.398 180 V HA 0.256 4.377 4.120 0.002 0.000 0.286 180 V C 0.161 176.451 176.094 0.328 0.000 1.026 180 V CA -0.770 61.701 62.300 0.285 0.000 0.868 180 V CB 1.858 33.812 31.823 0.218 0.000 0.982 180 V HN 0.626 nan 8.190 nan 0.000 0.443 181 K N 4.607 125.146 120.400 0.232 0.000 2.262 181 K HA 0.302 4.623 4.320 0.002 0.000 0.282 181 K C -0.231 176.294 176.600 -0.126 0.000 1.066 181 K CA -0.371 55.926 56.287 0.018 0.000 0.901 181 K CB 0.494 33.046 32.500 0.087 0.000 1.089 181 K HN 0.676 nan 8.250 nan 0.000 0.476 182 N N 0.835 119.405 118.700 -0.217 0.000 2.478 182 N HA 0.179 4.921 4.740 0.002 0.000 0.275 182 N C -0.536 174.732 175.510 -0.402 0.000 1.221 182 N CA -0.426 52.391 53.050 -0.389 0.000 0.979 182 N CB 1.483 39.589 38.487 -0.635 0.000 1.202 182 N HN 0.552 nan 8.380 nan 0.000 0.564 183 S N -0.174 115.199 115.700 -0.545 0.000 2.525 183 S HA 0.260 4.732 4.470 0.002 0.000 0.242 183 S C -0.253 174.151 174.600 -0.326 0.000 1.164 183 S CA -0.674 57.222 58.200 -0.507 0.000 1.154 183 S CB -0.464 62.272 63.200 -0.773 0.000 0.875 183 S HN 0.527 nan 8.310 nan 0.000 0.482 184 W N 2.295 123.399 121.300 -0.326 0.000 3.067 184 W HA 0.577 5.238 4.660 0.001 0.000 0.417 184 W C 1.186 177.623 176.519 -0.136 0.000 1.029 184 W CA -0.472 56.704 57.345 -0.283 0.000 1.992 184 W CB -0.592 28.610 29.460 -0.429 0.000 1.122 184 W HN 0.715 nan 8.180 nan 0.000 0.681 185 G N 0.703 109.537 108.800 0.055 0.000 2.782 185 G HA2 -0.302 3.659 3.960 0.002 0.000 0.228 185 G HA3 -0.302 3.659 3.960 0.002 0.000 0.228 185 G C 0.841 175.802 174.900 0.103 0.000 1.372 185 G CA 0.138 45.268 45.100 0.051 0.000 0.862 185 G HN 0.166 nan 8.290 nan 0.000 0.547 186 T N -3.187 111.415 114.554 0.079 0.000 3.113 186 T HA 0.134 4.485 4.350 0.002 0.000 0.256 186 T C 2.291 177.053 174.700 0.104 0.000 1.131 186 T CA 2.141 64.294 62.100 0.088 0.000 1.074 186 T CB -0.253 68.655 68.868 0.067 0.000 0.944 186 T HN 1.850 nan 8.240 nan 0.000 0.516 187 T N -2.995 111.629 114.554 0.117 0.000 3.100 187 T HA 0.114 4.465 4.350 0.002 0.000 0.253 187 T C 0.160 174.945 174.700 0.141 0.000 1.118 187 T CA -0.770 61.386 62.100 0.094 0.000 1.058 187 T CB -0.502 68.404 68.868 0.062 0.000 0.953 187 T HN 0.597 nan 8.240 nan 0.000 0.515 188 W N 1.898 123.218 121.300 0.033 0.000 2.438 188 W HA 0.523 5.184 4.660 0.002 0.000 0.324 188 W C 0.888 177.452 176.519 0.073 0.000 1.119 188 W CA 0.660 58.046 57.345 0.068 0.000 1.221 188 W CB 0.815 30.393 29.460 0.197 0.000 1.253 188 W HN 0.612 nan 8.180 nan 0.000 0.555 189 G N 3.577 111.848 108.800 -0.883 0.000 2.564 189 G HA2 -0.326 3.635 3.960 0.002 0.000 0.273 189 G HA3 -0.326 3.635 3.960 0.002 0.000 0.273 189 G C -0.343 174.333 174.900 -0.373 0.000 1.242 189 G CA 0.145 44.709 45.100 -0.893 0.000 0.951 189 G HN 0.695 nan 8.290 nan 0.000 0.564 190 E N 2.036 122.149 120.200 -0.144 0.000 1.892 190 E HA 0.367 4.718 4.350 0.002 0.000 0.271 190 E C 0.185 176.860 176.600 0.124 0.000 1.146 190 E CA 0.292 56.679 56.400 -0.022 0.000 1.096 190 E CB -0.252 29.468 29.700 0.032 0.000 1.155 190 E HN 0.519 nan 8.360 nan 0.000 0.458 191 E N 0.806 121.051 120.200 0.074 0.000 2.360 191 E HA -0.311 4.040 4.350 0.002 0.000 0.238 191 E C 0.770 177.475 176.600 0.175 0.000 1.186 191 E CA 0.326 56.804 56.400 0.130 0.000 0.719 191 E CB -1.280 28.503 29.700 0.137 0.000 1.236 191 E HN 0.975 nan 8.360 nan 0.000 0.386 192 G N -1.617 107.278 108.800 0.158 0.000 2.218 192 G HA2 -0.311 3.651 3.960 0.002 0.000 0.216 192 G HA3 -0.311 3.651 3.960 0.002 0.000 0.216 192 G C -0.121 174.798 174.900 0.032 0.000 0.994 192 G CA 0.148 45.309 45.100 0.102 0.000 0.637 192 G HN 0.271 nan 8.290 nan 0.000 0.505 193 Y N -0.008 120.424 120.300 0.221 0.000 2.534 193 Y HA 0.816 5.367 4.550 0.002 0.000 0.329 193 Y C 0.547 176.547 175.900 0.166 0.000 1.154 193 Y CA -0.773 57.451 58.100 0.206 0.000 1.192 193 Y CB 1.696 40.236 38.460 0.135 0.000 1.275 193 Y HN 0.230 nan 8.280 nan 0.000 0.491 194 M N 2.009 121.792 119.600 0.306 0.000 2.393 194 M HA 0.531 5.012 4.480 0.002 0.000 0.299 194 M C -1.667 174.681 176.300 0.080 0.000 1.103 194 M CA -0.597 54.707 55.300 0.008 0.000 0.910 194 M CB 1.661 34.062 32.600 -0.332 0.000 1.659 194 M HN 0.692 nan 8.290 nan 0.000 0.445 195 R N 4.358 124.885 120.500 0.045 0.000 2.221 195 R HA 0.624 4.965 4.340 0.002 0.000 0.327 195 R C -0.912 175.447 176.300 0.098 0.000 1.033 195 R CA -0.309 55.832 56.100 0.069 0.000 0.887 195 R CB 1.396 31.564 30.300 -0.220 0.000 1.057 195 R HN 0.728 nan 8.270 nan 0.000 0.455 196 I N 1.550 122.282 120.570 0.269 0.000 2.545 196 I HA 0.165 4.337 4.170 0.002 0.000 0.292 196 I C -0.309 176.033 176.117 0.376 0.000 1.040 196 I CA -0.849 60.643 61.300 0.319 0.000 1.068 196 I CB 2.016 40.224 38.000 0.347 0.000 1.251 196 I HN 0.564 nan 8.210 nan 0.000 0.424 197 Q N 6.443 126.419 119.800 0.293 0.000 2.304 197 Q HA 0.051 4.392 4.340 0.002 0.000 0.301 197 Q C -0.645 175.475 176.000 0.200 0.000 1.063 197 Q CA 0.524 56.451 55.803 0.207 0.000 0.947 197 Q CB 0.698 29.520 28.738 0.138 0.000 1.201 197 Q HN 0.596 nan 8.270 nan 0.000 0.389 198 R N 2.686 123.181 120.500 -0.009 0.000 2.803 198 R HA 0.239 4.580 4.340 0.002 0.000 0.276 198 R C -0.713 175.526 176.300 -0.102 0.000 0.978 198 R CA -0.383 55.578 56.100 -0.232 0.000 0.939 198 R CB 0.965 30.697 30.300 -0.947 0.000 1.179 198 R HN 0.875 nan 8.270 nan 0.000 0.472 199 N N 1.487 120.172 118.700 -0.026 0.000 2.783 199 N HA -0.137 4.604 4.740 0.002 0.000 0.247 199 N C 0.434 175.972 175.510 0.047 0.000 1.089 199 N CA 1.173 54.230 53.050 0.013 0.000 0.690 199 N CB -1.444 37.014 38.487 -0.049 0.000 0.991 199 N HN 0.507 nan 8.380 nan 0.000 0.552 200 V N -3.333 116.637 119.914 0.093 0.000 3.590 200 V HA 0.547 4.668 4.120 0.002 0.000 0.265 200 V C 1.312 177.454 176.094 0.081 0.000 1.239 200 V CA 1.042 63.393 62.300 0.084 0.000 1.117 200 V CB 0.231 32.116 31.823 0.103 0.000 0.818 200 V HN 0.812 nan 8.190 nan 0.000 0.451 201 G N -0.795 108.062 108.800 0.095 0.000 2.707 201 G HA2 0.378 4.340 3.960 0.002 0.000 0.686 201 G HA3 0.378 4.340 3.960 0.002 0.000 0.686 201 G C 0.536 175.484 174.900 0.080 0.000 1.315 201 G CA -0.306 44.840 45.100 0.077 0.000 0.832 201 G HN 2.084 nan 8.290 nan 0.000 0.573 202 G N -1.530 107.303 108.800 0.055 0.000 2.591 202 G HA2 -0.011 3.950 3.960 0.002 0.000 0.298 202 G HA3 -0.011 3.950 3.960 0.002 0.000 0.298 202 G C 1.850 176.786 174.900 0.060 0.000 1.195 202 G CA 2.732 47.861 45.100 0.047 0.000 0.989 202 G HN 2.536 nan 8.290 nan 0.000 0.551 203 V N -0.031 119.933 119.914 0.084 0.000 3.510 203 V HA 0.482 4.604 4.120 0.002 0.000 0.270 203 V C 1.745 177.907 176.094 0.112 0.000 1.201 203 V CA 1.140 63.500 62.300 0.099 0.000 1.166 203 V CB -1.119 30.769 31.823 0.108 0.000 0.825 203 V HN 2.791 nan 8.190 nan 0.000 0.484 204 G N 0.178 109.058 108.800 0.133 0.000 2.814 204 G HA2 -0.218 3.743 3.960 0.002 0.000 0.677 204 G HA3 -0.218 3.743 3.960 0.002 0.000 0.677 204 G C -0.560 174.453 174.900 0.189 0.000 1.429 204 G CA 0.020 45.231 45.100 0.185 0.000 0.868 204 G HN 0.914 nan 8.290 nan 0.000 0.553 205 Q N -0.719 119.229 119.800 0.246 0.000 2.263 205 Q HA 0.388 4.729 4.340 0.002 0.000 0.289 205 Q C 1.375 177.528 176.000 0.255 0.000 1.061 205 Q CA 1.260 57.214 55.803 0.252 0.000 0.927 205 Q CB -0.409 28.513 28.738 0.306 0.000 1.154 205 Q HN 1.841 nan 8.270 nan 0.000 0.378 206 c N 2.744 121.489 118.600 0.242 0.000 4.297 206 c HA -0.159 4.412 4.570 0.002 0.000 0.290 206 c C 1.302 175.474 174.090 0.136 0.000 1.444 206 c CA 0.595 57.054 56.329 0.217 0.000 1.982 206 c CB -2.527 40.165 42.510 0.303 0.000 1.276 206 c HN 1.378 nan 8.230 nan 0.000 0.797 207 G N -0.614 108.263 108.800 0.128 0.000 2.143 207 G HA2 -0.345 3.616 3.960 0.002 0.000 0.248 207 G HA3 -0.345 3.616 3.960 0.002 0.000 0.248 207 G C 0.545 175.490 174.900 0.074 0.000 0.991 207 G CA 0.427 45.585 45.100 0.097 0.000 0.689 207 G HN 0.943 nan 8.290 nan 0.000 0.522 208 I N -0.022 120.593 120.570 0.075 0.000 2.530 208 I HA 0.029 4.200 4.170 0.002 0.000 0.257 208 I C 2.450 178.537 176.117 -0.050 0.000 1.179 208 I CA 1.943 63.243 61.300 0.000 0.000 1.440 208 I CB -0.001 37.982 38.000 -0.028 0.000 1.087 208 I HN 0.405 nan 8.210 nan 0.000 0.440 209 A N -0.380 122.444 122.820 0.007 0.000 2.307 209 A HA 0.045 4.367 4.320 0.002 0.000 0.218 209 A C 1.971 179.595 177.584 0.066 0.000 1.228 209 A CA 0.016 52.060 52.037 0.012 0.000 0.857 209 A CB -0.230 18.803 19.000 0.055 0.000 0.897 209 A HN 0.318 nan 8.150 nan 0.000 0.495 210 K N -0.336 120.113 120.400 0.082 0.000 2.116 210 K HA 0.020 4.341 4.320 0.002 0.000 0.203 210 K C 0.802 177.478 176.600 0.128 0.000 1.052 210 K CA 1.084 57.448 56.287 0.128 0.000 0.952 210 K CB 0.086 32.654 32.500 0.113 0.000 0.729 210 K HN 0.238 nan 8.250 nan 0.000 0.446 211 K N 0.402 120.857 120.400 0.091 0.000 3.262 211 K HA 0.271 4.592 4.320 0.002 0.000 0.166 211 K C -1.685 174.965 176.600 0.084 0.000 1.091 211 K CA -0.239 56.106 56.287 0.096 0.000 0.798 211 K CB 1.240 33.802 32.500 0.105 0.000 0.953 211 K HN 0.052 nan 8.250 nan 0.000 0.588 212 A N 1.087 123.957 122.820 0.083 0.000 2.310 212 A HA 0.738 5.059 4.320 0.002 0.000 0.299 212 A C -0.366 177.297 177.584 0.131 0.000 1.147 212 A CA -0.331 51.758 52.037 0.087 0.000 0.818 212 A CB 0.804 19.834 19.000 0.049 0.000 1.096 212 A HN 0.510 nan 8.150 nan 0.000 0.495 213 S N 0.318 116.124 115.700 0.177 0.000 2.596 213 S HA 0.843 5.314 4.470 0.002 0.000 0.270 213 S C -0.996 173.740 174.600 0.226 0.000 1.155 213 S CA -0.629 57.665 58.200 0.157 0.000 0.827 213 S CB 1.118 64.471 63.200 0.255 0.000 1.130 213 S HN 1.640 nan 8.310 nan 0.000 0.467 214 Y N -2.129 118.189 120.300 0.029 0.000 2.581 214 Y HA 0.848 5.399 4.550 0.002 0.000 0.337 214 Y C -3.396 172.184 175.900 -0.534 0.000 1.108 214 Y CA -2.485 55.495 58.100 -0.200 0.000 1.033 214 Y CB 1.036 39.450 38.460 -0.077 0.000 1.318 214 Y HN 0.552 nan 8.280 nan 0.000 0.459 215 P HA 0.327 nan 4.420 nan 0.000 0.281 215 P C -0.983 176.246 177.300 -0.117 0.000 1.249 215 P CA -0.367 62.411 63.100 -0.536 0.000 0.810 215 P CB 2.453 33.861 31.700 -0.487 0.000 1.008 216 V N 3.064 122.899 119.914 -0.133 0.000 2.540 216 V HA 0.389 4.510 4.120 0.002 0.000 0.302 216 V C 0.219 176.193 176.094 -0.199 0.000 1.035 216 V CA -0.542 61.711 62.300 -0.079 0.000 0.873 216 V CB 1.780 33.565 31.823 -0.063 0.000 0.992 216 V HN 0.447 nan 8.190 nan 0.000 0.428 217 K N 3.095 123.410 120.400 -0.141 0.000 2.323 217 K HA 0.438 4.760 4.320 0.002 0.000 0.259 217 K C -0.304 176.208 176.600 -0.147 0.000 0.947 217 K CA -0.693 55.474 56.287 -0.201 0.000 0.819 217 K CB 1.752 34.203 32.500 -0.082 0.000 1.109 217 K HN 0.553 nan 8.250 nan 0.000 0.429 218 Y N 1.078 121.223 120.300 -0.259 0.000 2.293 218 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 218 Y C 0.318 175.964 175.900 -0.423 0.000 1.137 218 Y CA 0.707 58.522 58.100 -0.474 0.000 1.202 218 Y CB -0.147 37.766 38.460 -0.912 0.000 0.990 218 Y HN 0.436 nan 8.280 nan 0.000 0.537 219 Y N -0.344 120.058 120.300 0.169 0.000 2.393 219 Y HA 0.400 4.951 4.550 0.002 0.000 0.341 219 Y C -0.059 175.891 175.900 0.083 0.000 0.988 219 Y CA -2.028 56.139 58.100 0.112 0.000 1.078 219 Y CB 0.909 39.426 38.460 0.094 0.000 1.203 219 Y HN -0.183 nan 8.280 nan 0.000 0.453 220 N N 0.000 118.845 118.700 0.241 0.000 1.763 220 N HA 0.000 4.741 4.740 0.002 0.000 0.220 220 N CA 0.000 53.145 53.050 0.158 0.000 0.885 220 N CB 0.000 38.578 38.487 0.152 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667