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 1sl8_1_A DATA FIRST_RESID 11 DATA SEQUENCE NPKWIGRHKH MFNFLDVNHN GRISLDEMVY KASDIVINNL GATPEQAKRH DATA SEQUENCE KDAVEAFFGG AGMKYGVETE WPEYIEGWKR LASEELKRYS KNQITLIRLW DATA SEQUENCE GDALFDIIDK DQNGAISLDE WKAYTKSAGI IQSSEDCEET FRVCDIDESG DATA SEQUENCE QLDVDEMTRQ HLGFWYTMDP ACEKLYGGAV P 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.613 175.510 0.171 0.000 1.280 11 N CA 0.000 53.117 53.050 0.111 0.000 0.885 11 N CB 0.000 38.548 38.487 0.102 0.000 1.341 12 P HA -0.124 nan 4.420 nan 0.000 0.218 12 P C 1.157 178.489 177.300 0.053 0.000 1.149 12 P CA 1.119 64.263 63.100 0.074 0.000 0.817 12 P CB 0.693 32.413 31.700 0.033 0.000 0.785 13 K N -1.213 119.224 120.400 0.063 0.000 2.031 13 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 13 K C 2.161 178.777 176.600 0.026 0.000 1.049 13 K CA 1.280 57.577 56.287 0.016 0.000 0.939 13 K CB -0.644 31.869 32.500 0.022 0.000 0.717 13 K HN 0.103 nan 8.250 nan 0.000 0.438 14 W N 1.970 123.229 121.300 -0.069 0.000 2.335 14 W HA -0.198 4.462 4.660 -0.001 0.000 0.311 14 W C 1.522 178.057 176.519 0.026 0.000 1.213 14 W CA 1.213 58.531 57.345 -0.045 0.000 1.274 14 W CB -0.029 29.458 29.460 0.045 0.000 1.148 14 W HN -0.086 nan 8.180 nan 0.000 0.498 15 I N 0.902 121.639 120.570 0.278 0.000 2.226 15 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 15 I C 2.534 178.622 176.117 -0.048 0.000 1.100 15 I CA 1.876 63.271 61.300 0.159 0.000 1.374 15 I CB -2.017 36.143 38.000 0.267 0.000 1.057 15 I HN 0.220 nan 8.210 nan 0.000 0.413 16 G N 0.806 109.518 108.800 -0.147 0.000 2.421 16 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 16 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 16 G C 1.875 176.488 174.900 -0.477 0.000 1.171 16 G CA 0.284 45.181 45.100 -0.339 0.000 0.775 16 G HN 0.312 nan 8.290 nan 0.000 0.543 17 R N -0.656 119.556 120.500 -0.480 0.000 2.073 17 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 17 R C 2.329 178.257 176.300 -0.619 0.000 1.134 17 R CA 1.290 56.985 56.100 -0.675 0.000 0.952 17 R CB -0.582 29.014 30.300 -1.173 0.000 0.850 17 R HN 0.400 nan 8.270 nan 0.000 0.433 18 H N 0.424 119.154 119.070 -0.567 0.000 2.389 18 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 18 H C 2.079 177.425 175.328 0.030 0.000 1.081 18 H CA 1.346 57.189 56.048 -0.342 0.000 1.345 18 H CB 0.151 29.600 29.762 -0.522 0.000 1.393 18 H HN -0.016 nan 8.280 nan 0.000 0.520 19 K N 0.610 120.991 120.400 -0.033 0.000 2.057 19 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 19 K C 1.967 178.567 176.600 0.001 0.000 1.050 19 K CA 1.340 57.454 56.287 -0.289 0.000 0.935 19 K CB -0.332 31.814 32.500 -0.590 0.000 0.715 19 K HN 0.476 nan 8.250 nan 0.000 0.439 20 H N -1.454 117.556 119.070 -0.100 0.000 2.387 20 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 20 H C 1.789 177.148 175.328 0.051 0.000 1.090 20 H CA 1.306 57.330 56.048 -0.041 0.000 1.332 20 H CB 0.076 29.788 29.762 -0.083 0.000 1.386 20 H HN 0.159 nan 8.280 nan 0.000 0.516 21 M N 0.402 120.097 119.600 0.158 0.000 2.200 21 M HA -0.100 4.380 4.480 -0.001 0.000 0.265 21 M C 1.908 178.373 176.300 0.274 0.000 1.066 21 M CA 1.265 56.675 55.300 0.182 0.000 1.127 21 M CB -0.505 32.100 32.600 0.010 0.000 1.379 21 M HN 0.218 nan 8.290 nan 0.000 0.420 22 F N 0.596 120.600 119.950 0.090 0.000 2.069 22 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 22 F C 1.796 177.588 175.800 -0.013 0.000 1.113 22 F CA 2.210 60.180 58.000 -0.051 0.000 1.214 22 F CB -0.584 38.336 39.000 -0.133 0.000 0.978 22 F HN 0.253 nan 8.300 nan 0.000 0.474 23 N N -0.111 118.783 118.700 0.324 0.000 2.104 23 N HA -0.239 4.501 4.740 -0.001 0.000 0.190 23 N C 1.716 177.327 175.510 0.168 0.000 1.024 23 N CA 1.690 54.868 53.050 0.213 0.000 0.853 23 N CB -0.686 37.916 38.487 0.193 0.000 1.008 23 N HN 0.402 nan 8.380 nan 0.000 0.424 24 F N 0.740 120.717 119.950 0.045 0.000 2.171 24 F HA 0.011 4.538 4.527 -0.001 0.000 0.300 24 F C 1.543 177.358 175.800 0.024 0.000 1.090 24 F CA 1.153 59.177 58.000 0.039 0.000 1.293 24 F CB -0.044 38.982 39.000 0.044 0.000 1.013 24 F HN 0.003 nan 8.300 nan 0.000 0.486 25 L N -0.659 120.573 121.223 0.015 0.000 2.529 25 L HA 0.033 4.372 4.340 -0.001 0.000 0.223 25 L C 0.306 177.049 176.870 -0.212 0.000 1.113 25 L CA 0.186 54.962 54.840 -0.106 0.000 0.861 25 L CB -0.502 41.542 42.059 -0.024 0.000 1.012 25 L HN -0.084 nan 8.230 nan 0.000 0.461 26 D N 0.582 120.813 120.400 -0.281 0.000 2.545 26 D HA 0.030 4.669 4.640 -0.001 0.000 0.227 26 D C 1.261 177.346 176.300 -0.359 0.000 1.150 26 D CA 0.107 53.898 54.000 -0.349 0.000 1.046 26 D CB 0.688 41.263 40.800 -0.374 0.000 1.098 26 D HN -0.139 nan 8.370 nan 0.000 0.502 27 V N 3.027 122.739 119.914 -0.336 0.000 2.380 27 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 27 V C 2.086 177.766 176.094 -0.689 0.000 1.063 27 V CA 2.056 64.118 62.300 -0.397 0.000 1.055 27 V CB -0.609 31.086 31.823 -0.213 0.000 0.657 27 V HN 0.635 nan 8.190 nan 0.000 0.455 28 N N -1.330 117.068 118.700 -0.503 0.000 2.336 28 N HA -0.104 4.636 4.740 -0.001 0.000 0.189 28 N C 0.538 175.875 175.510 -0.289 0.000 1.113 28 N CA 0.226 53.044 53.050 -0.387 0.000 0.858 28 N CB -0.472 37.908 38.487 -0.178 0.000 0.970 28 N HN 0.678 nan 8.380 nan 0.000 0.471 29 H N -0.115 118.920 119.070 -0.058 0.000 2.791 29 H HA -0.132 4.423 4.556 -0.001 0.000 0.302 29 H C 0.079 175.400 175.328 -0.012 0.000 1.198 29 H CA 1.082 57.110 56.048 -0.034 0.000 1.145 29 H CB -2.385 27.360 29.762 -0.027 0.000 1.385 29 H HN 0.652 nan 8.280 nan 0.000 0.409 30 N N 0.034 118.755 118.700 0.036 0.000 2.299 30 N HA 0.109 4.849 4.740 -0.001 0.000 0.187 30 N C 1.627 177.185 175.510 0.080 0.000 1.099 30 N CA 0.919 53.997 53.050 0.047 0.000 0.867 30 N CB 0.480 38.977 38.487 0.016 0.000 0.974 30 N HN 0.553 nan 8.380 nan 0.000 0.477 31 G N 0.307 109.180 108.800 0.122 0.000 2.157 31 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 31 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 31 G C -0.233 174.876 174.900 0.348 0.000 0.979 31 G CA 0.115 45.367 45.100 0.254 0.000 0.650 31 G HN 0.530 nan 8.290 nan 0.000 0.529 32 R N -0.764 119.850 120.500 0.189 0.000 2.807 32 R HA 0.837 5.176 4.340 -0.001 0.000 0.276 32 R C -0.791 175.475 176.300 -0.056 0.000 0.979 32 R CA -0.905 55.300 56.100 0.174 0.000 0.928 32 R CB 2.383 32.749 30.300 0.110 0.000 1.191 32 R HN 0.236 nan 8.270 nan 0.000 0.471 33 I N 0.970 121.492 120.570 -0.080 0.000 2.647 33 I HA 0.342 4.512 4.170 -0.001 0.000 0.295 33 I C -0.656 175.425 176.117 -0.060 0.000 1.078 33 I CA -0.348 60.810 61.300 -0.236 0.000 1.048 33 I CB 2.187 39.806 38.000 -0.635 0.000 1.239 33 I HN 0.857 nan 8.210 nan 0.000 0.421 34 S N 5.687 121.349 115.700 -0.062 0.000 2.664 34 S HA 0.378 4.847 4.470 -0.001 0.000 0.304 34 S C 0.462 175.055 174.600 -0.013 0.000 1.099 34 S CA -0.754 57.441 58.200 -0.009 0.000 1.003 34 S CB 1.830 65.041 63.200 0.017 0.000 1.092 34 S HN 0.683 nan 8.310 nan 0.000 0.525 35 L N 1.170 122.369 121.223 -0.040 0.000 2.131 35 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 35 L C 1.387 178.285 176.870 0.047 0.000 1.092 35 L CA 2.049 56.814 54.840 -0.125 0.000 0.759 35 L CB -1.215 40.551 42.059 -0.488 0.000 0.903 35 L HN 0.840 nan 8.230 nan 0.000 0.435 36 D N -0.739 119.791 120.400 0.218 0.000 2.097 36 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 36 D C 1.983 178.410 176.300 0.212 0.000 0.989 36 D CA 1.616 55.814 54.000 0.330 0.000 0.827 36 D CB -0.117 40.815 40.800 0.220 0.000 0.966 36 D HN 0.459 nan 8.370 nan 0.000 0.456 37 E N 0.027 120.281 120.200 0.091 0.000 2.051 37 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 37 E C 2.180 178.851 176.600 0.119 0.000 0.991 37 E CA 0.961 57.390 56.400 0.049 0.000 0.799 37 E CB -0.126 29.529 29.700 -0.076 0.000 0.748 37 E HN 0.325 nan 8.360 nan 0.000 0.449 38 M N 0.314 119.962 119.600 0.081 0.000 2.086 38 M HA -0.155 4.325 4.480 -0.001 0.000 0.261 38 M C 2.451 178.962 176.300 0.352 0.000 1.067 38 M CA 1.189 56.549 55.300 0.101 0.000 1.116 38 M CB -0.211 32.304 32.600 -0.141 0.000 1.348 38 M HN 0.006 nan 8.290 nan 0.000 0.407 39 V N -0.849 119.284 119.914 0.365 0.000 2.453 39 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 39 V C 2.132 178.410 176.094 0.306 0.000 1.048 39 V CA 1.603 64.123 62.300 0.365 0.000 1.049 39 V CB -0.964 31.074 31.823 0.359 0.000 0.672 39 V HN 0.393 nan 8.190 nan 0.000 0.457 40 Y N 1.877 122.289 120.300 0.186 0.000 2.097 40 Y HA -0.340 4.209 4.550 -0.001 0.000 0.282 40 Y C 2.636 178.599 175.900 0.106 0.000 1.152 40 Y CA 2.568 60.741 58.100 0.122 0.000 1.136 40 Y CB -0.172 38.330 38.460 0.070 0.000 0.975 40 Y HN 0.182 nan 8.280 nan 0.000 0.498 41 K N 0.548 121.049 120.400 0.168 0.000 2.057 41 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 41 K C 2.172 178.812 176.600 0.067 0.000 1.049 41 K CA 1.515 57.824 56.287 0.037 0.000 0.931 41 K CB -0.795 31.715 32.500 0.017 0.000 0.714 41 K HN 0.366 nan 8.250 nan 0.000 0.440 42 A N 0.063 123.025 122.820 0.236 0.000 1.908 42 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 42 A C 2.261 179.985 177.584 0.233 0.000 1.181 42 A CA 2.277 54.523 52.037 0.349 0.000 0.627 42 A CB -0.880 18.435 19.000 0.526 0.000 0.818 42 A HN 0.394 nan 8.150 nan 0.000 0.445 43 S N -0.465 115.325 115.700 0.149 0.000 2.368 43 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 43 S C 1.763 176.320 174.600 -0.071 0.000 1.029 43 S CA 1.366 59.604 58.200 0.063 0.000 0.988 43 S CB -0.443 62.783 63.200 0.044 0.000 0.838 43 S HN 0.750 nan 8.310 nan 0.000 0.462 44 D N 1.312 121.589 120.400 -0.205 0.000 2.123 44 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 44 D C 1.678 177.927 176.300 -0.086 0.000 0.992 44 D CA 1.100 54.964 54.000 -0.227 0.000 0.833 44 D CB -0.214 40.356 40.800 -0.383 0.000 0.954 44 D HN 0.384 nan 8.370 nan 0.000 0.455 45 I N -0.017 120.539 120.570 -0.024 0.000 2.233 45 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 45 I C 2.549 178.668 176.117 0.002 0.000 1.093 45 I CA 0.966 62.285 61.300 0.031 0.000 1.380 45 I CB -0.354 37.723 38.000 0.130 0.000 1.067 45 I HN 0.080 nan 8.210 nan 0.000 0.413 46 V N -0.529 119.357 119.914 -0.045 0.000 2.407 46 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 46 V C 2.170 178.223 176.094 -0.068 0.000 1.055 46 V CA 1.580 63.814 62.300 -0.111 0.000 1.049 46 V CB -0.719 30.906 31.823 -0.329 0.000 0.662 46 V HN 0.324 nan 8.190 nan 0.000 0.455 47 I N 0.980 121.518 120.570 -0.053 0.000 2.193 47 I HA -0.092 4.078 4.170 -0.001 0.000 0.240 47 I C 2.468 178.570 176.117 -0.025 0.000 1.084 47 I CA 1.796 63.075 61.300 -0.035 0.000 1.365 47 I CB -0.494 37.487 38.000 -0.033 0.000 1.064 47 I HN 0.351 nan 8.210 nan 0.000 0.410 48 N N 0.583 119.269 118.700 -0.025 0.000 2.409 48 N HA -0.023 4.717 4.740 -0.001 0.000 0.174 48 N C 1.261 176.769 175.510 -0.003 0.000 1.037 48 N CA 0.757 53.800 53.050 -0.013 0.000 0.898 48 N CB -0.124 38.354 38.487 -0.015 0.000 1.010 48 N HN 0.342 nan 8.380 nan 0.000 0.445 49 N N 0.210 118.911 118.700 0.002 0.000 2.432 49 N HA 0.207 4.947 4.740 -0.001 0.000 0.174 49 N C 1.222 176.736 175.510 0.007 0.000 1.037 49 N CA 0.357 53.413 53.050 0.011 0.000 0.892 49 N CB 0.375 38.878 38.487 0.027 0.000 1.049 49 N HN 0.081 nan 8.380 nan 0.000 0.442 50 L N -0.836 120.388 121.223 0.001 0.000 2.693 50 L HA 0.368 4.707 4.340 -0.001 0.000 0.235 50 L C 0.533 177.394 176.870 -0.016 0.000 1.127 50 L CA -0.179 54.658 54.840 -0.003 0.000 0.914 50 L CB 0.253 42.311 42.059 -0.002 0.000 1.193 50 L HN 0.178 nan 8.230 nan 0.000 0.502 51 G N 1.439 110.230 108.800 -0.016 0.000 2.273 51 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.280 51 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.280 51 G C 0.426 175.315 174.900 -0.018 0.000 1.047 51 G CA 0.219 45.310 45.100 -0.014 0.000 0.869 51 G HN 0.488 nan 8.290 nan 0.000 0.502 52 A N 0.488 123.292 122.820 -0.027 0.000 2.511 52 A HA 0.630 4.950 4.320 -0.001 0.000 0.242 52 A C 1.291 178.870 177.584 -0.009 0.000 1.069 52 A CA 1.021 53.044 52.037 -0.024 0.000 0.763 52 A CB 0.119 19.096 19.000 -0.039 0.000 1.001 52 A HN 1.965 nan 8.150 nan 0.000 0.498 53 T N 1.236 115.789 114.554 -0.002 0.000 2.802 53 T HA 0.272 4.622 4.350 -0.001 0.000 0.305 53 T C -1.628 173.079 174.700 0.011 0.000 1.053 53 T CA -0.799 61.304 62.100 0.005 0.000 1.058 53 T CB 0.211 69.083 68.868 0.007 0.000 0.988 53 T HN 0.386 nan 8.240 nan 0.000 0.539 54 P HA -0.150 nan 4.420 nan 0.000 0.216 54 P C 1.477 178.793 177.300 0.027 0.000 1.154 54 P CA 1.337 64.449 63.100 0.020 0.000 0.865 54 P CB 0.073 31.783 31.700 0.017 0.000 0.789 55 E N -0.646 119.568 120.200 0.024 0.000 2.047 55 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 55 E C 2.196 178.818 176.600 0.036 0.000 0.987 55 E CA 1.017 57.433 56.400 0.027 0.000 0.799 55 E CB -0.247 29.466 29.700 0.021 0.000 0.752 55 E HN 0.273 nan 8.360 nan 0.000 0.449 56 Q N -0.248 119.571 119.800 0.032 0.000 2.061 56 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 56 Q C 2.171 178.211 176.000 0.066 0.000 0.984 56 Q CA 1.561 57.387 55.803 0.039 0.000 0.846 56 Q CB -0.194 28.555 28.738 0.017 0.000 0.902 56 Q HN 0.294 nan 8.270 nan 0.000 0.421 57 A N 1.249 124.102 122.820 0.055 0.000 1.930 57 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 57 A C 1.999 179.655 177.584 0.120 0.000 1.175 57 A CA 1.518 53.604 52.037 0.083 0.000 0.627 57 A CB -0.411 18.617 19.000 0.047 0.000 0.815 57 A HN 0.211 nan 8.150 nan 0.000 0.443 58 K N -0.275 120.175 120.400 0.083 0.000 2.057 58 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 58 K C 2.311 178.960 176.600 0.082 0.000 1.050 58 K CA 1.310 57.644 56.287 0.077 0.000 0.935 58 K CB -0.252 32.280 32.500 0.053 0.000 0.715 58 K HN 0.431 nan 8.250 nan 0.000 0.439 59 R N 0.052 120.599 120.500 0.078 0.000 2.091 59 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 59 R C 2.557 178.911 176.300 0.091 0.000 1.136 59 R CA 1.822 57.963 56.100 0.068 0.000 0.959 59 R CB -0.470 29.864 30.300 0.057 0.000 0.856 59 R HN 0.428 nan 8.270 nan 0.000 0.437 60 H N 0.754 119.851 119.070 0.044 0.000 2.389 60 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 60 H C 1.901 177.293 175.328 0.107 0.000 1.081 60 H CA 1.962 58.057 56.048 0.077 0.000 1.345 60 H CB 0.074 29.880 29.762 0.074 0.000 1.393 60 H HN 0.201 nan 8.280 nan 0.000 0.520 61 K N 0.212 120.692 120.400 0.134 0.000 2.057 61 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 61 K C 1.672 178.283 176.600 0.019 0.000 1.049 61 K CA 1.912 58.252 56.287 0.089 0.000 0.931 61 K CB 0.074 32.654 32.500 0.132 0.000 0.714 61 K HN 0.180 nan 8.250 nan 0.000 0.440 62 D N 0.319 120.735 120.400 0.028 0.000 2.097 62 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 62 D C 1.829 178.123 176.300 -0.010 0.000 0.984 62 D CA 1.470 55.485 54.000 0.025 0.000 0.826 62 D CB -0.264 40.555 40.800 0.030 0.000 0.973 62 D HN 0.383 nan 8.370 nan 0.000 0.460 63 A N 0.491 123.293 122.820 -0.030 0.000 1.898 63 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 63 A C 2.398 179.928 177.584 -0.090 0.000 1.181 63 A CA 1.055 53.075 52.037 -0.028 0.000 0.620 63 A CB -0.794 18.206 19.000 -0.001 0.000 0.819 63 A HN 0.172 nan 8.150 nan 0.000 0.442 64 V N 0.104 119.875 119.914 -0.239 0.000 2.427 64 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 64 V C 2.397 178.207 176.094 -0.473 0.000 1.051 64 V CA 2.536 64.494 62.300 -0.570 0.000 1.048 64 V CB -0.341 31.021 31.823 -0.768 0.000 0.666 64 V HN 0.792 nan 8.190 nan 0.000 0.456 65 E N -0.080 120.007 120.200 -0.188 0.000 2.085 65 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 65 E C 2.091 178.640 176.600 -0.084 0.000 0.994 65 E CA 1.579 57.931 56.400 -0.079 0.000 0.801 65 E CB -0.273 29.450 29.700 0.039 0.000 0.743 65 E HN 0.659 nan 8.360 nan 0.000 0.453 66 A N 0.180 122.967 122.820 -0.056 0.000 1.968 66 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 66 A C 1.855 179.441 177.584 0.003 0.000 1.169 66 A CA 0.824 52.848 52.037 -0.021 0.000 0.638 66 A CB -0.571 18.433 19.000 0.007 0.000 0.812 66 A HN 0.480 nan 8.150 nan 0.000 0.446 67 F N 0.128 119.933 119.950 -0.243 0.000 2.074 67 F HA -0.018 4.508 4.527 -0.001 0.000 0.293 67 F C 1.814 177.494 175.800 -0.200 0.000 1.116 67 F CA 0.953 58.792 58.000 -0.268 0.000 1.212 67 F CB -0.778 37.903 39.000 -0.531 0.000 0.998 67 F HN 0.202 nan 8.300 nan 0.000 0.471 68 F N 1.289 120.950 119.950 -0.480 0.000 2.171 68 F HA 0.014 4.540 4.527 -0.001 0.000 0.300 68 F C 2.814 178.329 175.800 -0.476 0.000 1.090 68 F CA 0.896 58.556 58.000 -0.565 0.000 1.293 68 F CB -1.879 36.937 39.000 -0.307 0.000 1.013 68 F HN 0.125 nan 8.300 nan 0.000 0.486 69 G N -0.190 108.527 108.800 -0.140 0.000 2.450 69 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.220 69 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.220 69 G C 2.069 176.841 174.900 -0.213 0.000 1.130 69 G CA 0.883 45.876 45.100 -0.179 0.000 0.760 69 G HN 0.522 nan 8.290 nan 0.000 0.557 70 G N 0.815 109.487 108.800 -0.214 0.000 2.448 70 G HA2 0.094 4.053 3.960 -0.001 0.000 0.219 70 G HA3 0.094 4.053 3.960 -0.001 0.000 0.219 70 G C 1.803 176.481 174.900 -0.369 0.000 1.127 70 G CA 1.238 46.211 45.100 -0.212 0.000 0.766 70 G HN 0.651 nan 8.290 nan 0.000 0.552 71 A N -0.499 121.934 122.820 -0.646 0.000 2.235 71 A HA 0.466 4.785 4.320 -0.001 0.000 0.208 71 A C 1.943 179.149 177.584 -0.629 0.000 1.172 71 A CA 1.357 52.813 52.037 -0.968 0.000 0.786 71 A CB -0.338 17.386 19.000 -2.126 0.000 0.804 71 A HN 1.554 nan 8.150 nan 0.000 0.479 72 G N -2.210 106.346 108.800 -0.406 0.000 2.163 72 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.213 72 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.213 72 G C 0.020 174.801 174.900 -0.198 0.000 0.991 72 G CA 0.113 45.059 45.100 -0.257 0.000 0.653 72 G HN 0.200 nan 8.290 nan 0.000 0.518 73 M N 0.083 119.548 119.600 -0.225 0.000 2.250 73 M HA 0.642 5.122 4.480 -0.001 0.000 0.344 73 M C 0.393 176.598 176.300 -0.159 0.000 1.150 73 M CA 0.163 55.375 55.300 -0.146 0.000 1.147 73 M CB 1.041 33.567 32.600 -0.124 0.000 1.498 73 M HN 0.190 nan 8.290 nan 0.000 0.461 74 K N 0.782 121.109 120.400 -0.122 0.000 2.477 74 K HA 0.487 4.806 4.320 -0.001 0.000 0.255 74 K C -1.489 175.063 176.600 -0.081 0.000 0.952 74 K CA -0.621 55.593 56.287 -0.122 0.000 0.826 74 K CB 2.061 34.537 32.500 -0.040 0.000 1.331 74 K HN 0.287 nan 8.250 nan 0.000 0.437 75 Y N 0.593 120.904 120.300 0.018 0.000 2.425 75 Y HA 0.213 4.762 4.550 -0.001 0.000 0.331 75 Y C 1.593 177.500 175.900 0.012 0.000 1.157 75 Y CA 1.404 59.517 58.100 0.021 0.000 1.372 75 Y CB 0.894 39.369 38.460 0.024 0.000 1.253 75 Y HN 0.904 nan 8.280 nan 0.000 0.536 76 G N 1.427 110.337 108.800 0.183 0.000 2.176 76 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.253 76 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.253 76 G C -0.628 174.309 174.900 0.061 0.000 0.979 76 G CA 0.090 45.248 45.100 0.096 0.000 0.641 76 G HN 0.581 nan 8.290 nan 0.000 0.530 77 V N 0.685 120.633 119.914 0.056 0.000 2.540 77 V HA 0.559 4.678 4.120 -0.001 0.000 0.302 77 V C 0.078 176.192 176.094 0.034 0.000 1.035 77 V CA -1.035 61.287 62.300 0.037 0.000 0.873 77 V CB 1.939 33.778 31.823 0.027 0.000 0.992 77 V HN 0.312 nan 8.190 nan 0.000 0.428 78 E N 1.852 122.073 120.200 0.035 0.000 2.249 78 E HA 0.526 4.876 4.350 -0.001 0.000 0.280 78 E C -0.780 175.860 176.600 0.067 0.000 1.016 78 E CA -0.301 56.124 56.400 0.041 0.000 0.830 78 E CB 1.754 31.475 29.700 0.036 0.000 1.081 78 E HN 0.694 nan 8.360 nan 0.000 0.395 79 T N 2.873 117.488 114.554 0.103 0.000 2.841 79 T HA 0.248 4.597 4.350 -0.001 0.000 0.283 79 T C -0.331 174.507 174.700 0.231 0.000 1.000 79 T CA -0.741 61.452 62.100 0.155 0.000 0.977 79 T CB 1.398 70.386 68.868 0.199 0.000 0.979 79 T HN 0.340 nan 8.240 nan 0.000 0.446 80 E N 1.257 121.579 120.200 0.203 0.000 2.280 80 E HA 0.123 4.473 4.350 -0.001 0.000 0.264 80 E C 0.542 177.295 176.600 0.254 0.000 1.064 80 E CA -0.794 55.747 56.400 0.235 0.000 0.900 80 E CB 1.148 30.940 29.700 0.153 0.000 1.123 80 E HN 0.697 nan 8.360 nan 0.000 0.418 81 W N 2.699 123.992 121.300 -0.012 0.000 2.317 81 W HA -0.137 4.523 4.660 -0.001 0.000 0.318 81 W C -1.216 175.313 176.519 0.016 0.000 1.227 81 W CA 1.598 58.827 57.345 -0.195 0.000 1.269 81 W CB -1.188 27.993 29.460 -0.465 0.000 1.155 81 W HN 0.509 nan 8.180 nan 0.000 0.484 82 P HA -0.192 nan 4.420 nan 0.000 0.215 82 P C 1.082 178.265 177.300 -0.195 0.000 1.153 82 P CA 2.514 65.499 63.100 -0.193 0.000 0.853 82 P CB -0.191 31.504 31.700 -0.009 0.000 0.788 83 E N -2.096 118.058 120.200 -0.078 0.000 2.107 83 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 83 E C 1.923 178.492 176.600 -0.053 0.000 0.982 83 E CA 0.738 57.110 56.400 -0.046 0.000 0.809 83 E CB -1.081 28.624 29.700 0.009 0.000 0.756 83 E HN 0.279 nan 8.360 nan 0.000 0.459 84 Y N 0.493 120.708 120.300 -0.142 0.000 2.081 84 Y HA -0.264 4.286 4.550 -0.001 0.000 0.280 84 Y C 2.110 177.903 175.900 -0.177 0.000 1.163 84 Y CA 1.641 59.694 58.100 -0.080 0.000 1.135 84 Y CB -0.239 38.264 38.460 0.070 0.000 0.970 84 Y HN 0.091 nan 8.280 nan 0.000 0.498 85 I N 0.520 120.848 120.570 -0.402 0.000 2.439 85 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 85 I C 2.225 178.238 176.117 -0.172 0.000 1.139 85 I CA 1.639 62.643 61.300 -0.492 0.000 1.438 85 I CB -0.599 36.788 38.000 -1.020 0.000 1.085 85 I HN 0.359 nan 8.210 nan 0.000 0.427 86 E N 0.511 120.608 120.200 -0.171 0.000 2.077 86 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 86 E C 2.277 178.821 176.600 -0.094 0.000 0.989 86 E CA 1.610 57.959 56.400 -0.085 0.000 0.800 86 E CB -0.951 28.698 29.700 -0.085 0.000 0.746 86 E HN 0.453 nan 8.360 nan 0.000 0.452 87 G N -0.299 108.397 108.800 -0.173 0.000 2.469 87 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 87 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 87 G C 1.310 176.022 174.900 -0.313 0.000 1.150 87 G CA 0.952 45.886 45.100 -0.276 0.000 0.763 87 G HN 0.392 nan 8.290 nan 0.000 0.561 88 W N 0.859 122.012 121.300 -0.244 0.000 2.381 88 W HA 0.140 4.799 4.660 -0.001 0.000 0.301 88 W C 2.827 179.405 176.519 0.099 0.000 1.205 88 W CA 1.000 58.281 57.345 -0.107 0.000 1.285 88 W CB 0.079 29.324 29.460 -0.359 0.000 1.133 88 W HN 0.118 nan 8.180 nan 0.000 0.521 89 K N 0.147 120.742 120.400 0.325 0.000 2.074 89 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 89 K C 1.979 178.581 176.600 0.003 0.000 1.048 89 K CA 1.577 57.943 56.287 0.132 0.000 0.926 89 K CB -0.344 32.176 32.500 0.034 0.000 0.713 89 K HN 0.168 nan 8.250 nan 0.000 0.444 90 R N 0.401 120.880 120.500 -0.035 0.000 2.073 90 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 90 R C 2.381 178.618 176.300 -0.105 0.000 1.120 90 R CA 0.823 56.875 56.100 -0.080 0.000 0.967 90 R CB -0.338 29.903 30.300 -0.098 0.000 0.862 90 R HN 0.094 nan 8.270 nan 0.000 0.436 91 L N 0.826 121.974 121.223 -0.125 0.000 2.017 91 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 91 L C 2.213 178.909 176.870 -0.289 0.000 1.073 91 L CA 2.058 56.799 54.840 -0.165 0.000 0.745 91 L CB -0.687 41.256 42.059 -0.194 0.000 0.894 91 L HN 0.126 nan 8.230 nan 0.000 0.432 92 A N -1.417 121.242 122.820 -0.268 0.000 1.883 92 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 92 A C 2.545 179.938 177.584 -0.319 0.000 1.186 92 A CA 2.131 53.842 52.037 -0.544 0.000 0.624 92 A CB -1.298 17.724 19.000 0.036 0.000 0.822 92 A HN 0.570 nan 8.150 nan 0.000 0.444 93 S N -0.699 114.901 115.700 -0.165 0.000 2.368 93 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 93 S C 2.056 176.604 174.600 -0.088 0.000 1.030 93 S CA 1.932 60.067 58.200 -0.108 0.000 0.999 93 S CB -0.316 62.832 63.200 -0.088 0.000 0.844 93 S HN 0.595 nan 8.310 nan 0.000 0.459 94 E N 1.141 121.281 120.200 -0.101 0.000 2.072 94 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 94 E C 2.097 178.675 176.600 -0.036 0.000 0.985 94 E CA 1.469 57.833 56.400 -0.060 0.000 0.801 94 E CB -0.320 29.345 29.700 -0.058 0.000 0.750 94 E HN 0.565 nan 8.360 nan 0.000 0.452 95 E N 0.005 120.148 120.200 -0.095 0.000 2.107 95 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 95 E C 2.228 178.888 176.600 0.100 0.000 0.982 95 E CA 0.721 57.124 56.400 0.006 0.000 0.809 95 E CB -0.094 29.573 29.700 -0.055 0.000 0.756 95 E HN 0.361 nan 8.360 nan 0.000 0.459 96 L N 0.752 121.998 121.223 0.038 0.000 2.201 96 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 96 L C 2.372 179.337 176.870 0.160 0.000 1.105 96 L CA 0.992 55.924 54.840 0.154 0.000 0.775 96 L CB -0.197 41.925 42.059 0.106 0.000 0.913 96 L HN 0.027 nan 8.230 nan 0.000 0.440 97 K N -0.034 120.416 120.400 0.084 0.000 2.026 97 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 97 K C 2.242 178.892 176.600 0.084 0.000 1.048 97 K CA 1.280 57.608 56.287 0.067 0.000 0.929 97 K CB -0.103 32.415 32.500 0.029 0.000 0.713 97 K HN 0.226 nan 8.250 nan 0.000 0.439 98 R N -0.361 120.198 120.500 0.098 0.000 2.073 98 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 98 R C 2.314 178.695 176.300 0.133 0.000 1.134 98 R CA 1.708 57.869 56.100 0.101 0.000 0.952 98 R CB -0.504 29.863 30.300 0.111 0.000 0.850 98 R HN 0.261 nan 8.270 nan 0.000 0.433 99 Y N 1.035 121.381 120.300 0.077 0.000 2.224 99 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 99 Y C 2.643 178.581 175.900 0.063 0.000 1.146 99 Y CA 1.642 59.794 58.100 0.087 0.000 1.182 99 Y CB -0.302 38.239 38.460 0.135 0.000 0.983 99 Y HN -0.031 nan 8.280 nan 0.000 0.524 100 S N -0.189 115.578 115.700 0.110 0.000 2.419 100 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 100 S C 1.603 176.174 174.600 -0.049 0.000 1.016 100 S CA 1.417 59.631 58.200 0.022 0.000 0.974 100 S CB -0.271 62.975 63.200 0.078 0.000 0.786 100 S HN 0.545 nan 8.310 nan 0.000 0.492 101 K N 0.924 121.305 120.400 -0.033 0.000 2.437 101 K HA 0.212 4.531 4.320 -0.001 0.000 0.198 101 K C 0.451 177.010 176.600 -0.068 0.000 1.024 101 K CA 0.154 56.418 56.287 -0.038 0.000 1.148 101 K CB 0.067 32.562 32.500 -0.009 0.000 0.860 101 K HN 0.300 nan 8.250 nan 0.000 0.515 102 N N 1.997 120.616 118.700 -0.135 0.000 2.747 102 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 102 N C -1.206 174.257 175.510 -0.078 0.000 1.107 102 N CA 0.783 53.737 53.050 -0.160 0.000 0.707 102 N CB -0.942 37.469 38.487 -0.126 0.000 1.054 102 N HN 0.365 nan 8.380 nan 0.000 0.555 103 Q N -0.156 119.625 119.800 -0.032 0.000 2.204 103 Q HA 0.459 4.799 4.340 -0.001 0.000 0.254 103 Q C 0.583 176.614 176.000 0.051 0.000 0.981 103 Q CA -0.969 54.841 55.803 0.011 0.000 0.897 103 Q CB 1.133 29.886 28.738 0.025 0.000 1.273 103 Q HN 0.188 nan 8.270 nan 0.000 0.464 104 I N 2.027 122.626 120.570 0.048 0.000 2.752 104 I HA 0.010 4.179 4.170 -0.001 0.000 0.287 104 I C 0.649 176.825 176.117 0.098 0.000 1.188 104 I CA 0.710 62.050 61.300 0.066 0.000 1.427 104 I CB 0.012 38.035 38.000 0.039 0.000 1.365 104 I HN 0.724 nan 8.210 nan 0.000 0.585 105 T N 3.332 117.962 114.554 0.128 0.000 2.930 105 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 105 T C 1.221 175.993 174.700 0.120 0.000 1.052 105 T CA -0.895 61.299 62.100 0.156 0.000 1.017 105 T CB 1.837 70.853 68.868 0.246 0.000 1.137 105 T HN 0.385 nan 8.240 nan 0.000 0.511 106 L N 0.717 122.028 121.223 0.147 0.000 2.079 106 L HA 0.021 4.361 4.340 -0.001 0.000 0.210 106 L C 2.543 179.421 176.870 0.013 0.000 1.081 106 L CA 1.223 56.137 54.840 0.123 0.000 0.752 106 L CB -0.515 41.671 42.059 0.212 0.000 0.896 106 L HN 0.684 nan 8.230 nan 0.000 0.433 107 I N -0.206 120.368 120.570 0.006 0.000 2.394 107 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 107 I C 2.786 178.801 176.117 -0.169 0.000 1.136 107 I CA 0.827 61.908 61.300 -0.364 0.000 1.425 107 I CB 0.027 37.868 38.000 -0.265 0.000 1.079 107 I HN 0.210 nan 8.210 nan 0.000 0.425 108 R N 1.116 121.604 120.500 -0.020 0.000 2.075 108 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 108 R C 1.995 178.255 176.300 -0.067 0.000 1.126 108 R CA 1.789 57.883 56.100 -0.010 0.000 0.963 108 R CB -0.871 29.468 30.300 0.066 0.000 0.858 108 R HN 0.369 nan 8.270 nan 0.000 0.435 109 L N -0.911 120.286 121.223 -0.042 0.000 2.046 109 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 109 L C 2.303 179.126 176.870 -0.078 0.000 1.077 109 L CA 1.544 56.357 54.840 -0.044 0.000 0.747 109 L CB -0.711 41.344 42.059 -0.008 0.000 0.896 109 L HN 0.334 nan 8.230 nan 0.000 0.432 110 W N 1.251 122.364 121.300 -0.311 0.000 2.335 110 W HA -0.160 4.499 4.660 -0.001 0.000 0.311 110 W C 2.299 178.619 176.519 -0.332 0.000 1.213 110 W CA 1.728 58.827 57.345 -0.411 0.000 1.274 110 W CB -0.725 28.309 29.460 -0.710 0.000 1.148 110 W HN 0.063 nan 8.180 nan 0.000 0.498 111 G N -0.005 108.359 108.800 -0.727 0.000 2.432 111 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 111 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 111 G C 1.183 175.873 174.900 -0.350 0.000 1.135 111 G CA 1.300 45.934 45.100 -0.778 0.000 0.767 111 G HN 0.252 nan 8.290 nan 0.000 0.550 112 D N 1.005 121.267 120.400 -0.229 0.000 2.097 112 D HA -0.017 4.622 4.640 -0.001 0.000 0.195 112 D C 2.827 179.081 176.300 -0.078 0.000 0.989 112 D CA 1.265 55.187 54.000 -0.130 0.000 0.827 112 D CB -0.451 40.284 40.800 -0.108 0.000 0.966 112 D HN 0.294 nan 8.370 nan 0.000 0.456 113 A N 0.660 123.411 122.820 -0.115 0.000 1.898 113 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 113 A C 2.150 179.718 177.584 -0.026 0.000 1.181 113 A CA 0.951 52.967 52.037 -0.035 0.000 0.620 113 A CB -0.731 18.268 19.000 -0.002 0.000 0.819 113 A HN 0.238 nan 8.150 nan 0.000 0.442 114 L N -1.449 119.669 121.223 -0.175 0.000 2.042 114 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 114 L C 2.186 178.958 176.870 -0.162 0.000 1.076 114 L CA 2.219 56.932 54.840 -0.212 0.000 0.749 114 L CB -0.813 40.882 42.059 -0.607 0.000 0.893 114 L HN 0.423 nan 8.230 nan 0.000 0.432 115 F N 0.640 120.432 119.950 -0.263 0.000 2.091 115 F HA -0.310 4.217 4.527 -0.001 0.000 0.299 115 F C 2.325 178.051 175.800 -0.123 0.000 1.103 115 F CA 2.187 60.076 58.000 -0.184 0.000 1.228 115 F CB -0.437 38.480 39.000 -0.138 0.000 0.984 115 F HN 0.310 nan 8.300 nan 0.000 0.477 116 D N 0.163 120.668 120.400 0.175 0.000 2.158 116 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 116 D C 2.117 178.404 176.300 -0.021 0.000 0.995 116 D CA 1.873 55.930 54.000 0.094 0.000 0.846 116 D CB -0.258 40.589 40.800 0.078 0.000 0.941 116 D HN 0.441 nan 8.370 nan 0.000 0.456 117 I N 0.500 121.035 120.570 -0.059 0.000 2.233 117 I HA -0.152 4.018 4.170 -0.001 0.000 0.243 117 I C 2.336 178.381 176.117 -0.119 0.000 1.093 117 I CA 0.722 61.974 61.300 -0.080 0.000 1.380 117 I CB -0.336 37.608 38.000 -0.093 0.000 1.067 117 I HN 0.143 nan 8.210 nan 0.000 0.413 118 I N -1.398 119.051 120.570 -0.201 0.000 2.676 118 I HA -0.078 4.092 4.170 -0.001 0.000 0.259 118 I C 0.822 176.802 176.117 -0.227 0.000 1.194 118 I CA 0.774 61.947 61.300 -0.211 0.000 1.473 118 I CB -0.529 37.283 38.000 -0.314 0.000 1.096 118 I HN 0.048 nan 8.210 nan 0.000 0.443 119 D N 2.626 122.842 120.400 -0.307 0.000 2.600 119 D HA 0.017 4.657 4.640 -0.001 0.000 0.226 119 D C 1.298 177.536 176.300 -0.103 0.000 1.119 119 D CA 0.119 53.972 54.000 -0.245 0.000 1.051 119 D CB 0.376 41.009 40.800 -0.278 0.000 1.106 119 D HN 0.088 nan 8.370 nan 0.000 0.491 120 K N 1.165 121.519 120.400 -0.077 0.000 2.063 120 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 120 K C 1.004 177.591 176.600 -0.023 0.000 1.048 120 K CA 1.236 57.499 56.287 -0.040 0.000 0.928 120 K CB -0.043 32.440 32.500 -0.028 0.000 0.713 120 K HN 0.525 nan 8.250 nan 0.000 0.442 121 D N 0.480 120.868 120.400 -0.020 0.000 2.319 121 D HA -0.071 4.568 4.640 -0.001 0.000 0.230 121 D C -0.016 176.286 176.300 0.004 0.000 1.094 121 D CA 0.059 54.056 54.000 -0.005 0.000 0.856 121 D CB -0.043 40.757 40.800 -0.001 0.000 0.915 121 D HN -0.029 nan 8.370 nan 0.000 0.517 122 Q N 0.270 120.073 119.800 0.004 0.000 2.437 122 Q HA -0.241 4.099 4.340 -0.001 0.000 0.274 122 Q C 0.379 176.403 176.000 0.040 0.000 1.165 122 Q CA 1.147 56.965 55.803 0.025 0.000 0.925 122 Q CB -2.355 26.397 28.738 0.022 0.000 1.327 122 Q HN 0.722 nan 8.270 nan 0.000 0.505 123 N N -0.693 118.032 118.700 0.042 0.000 2.336 123 N HA 0.060 4.799 4.740 -0.001 0.000 0.189 123 N C 1.087 176.648 175.510 0.086 0.000 1.113 123 N CA 1.063 54.144 53.050 0.051 0.000 0.858 123 N CB 0.284 38.794 38.487 0.039 0.000 0.970 123 N HN 0.422 nan 8.380 nan 0.000 0.471 124 G N -0.843 108.042 108.800 0.141 0.000 2.147 124 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.244 124 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.244 124 G C -0.011 175.101 174.900 0.353 0.000 1.005 124 G CA 0.346 45.600 45.100 0.256 0.000 0.713 124 G HN 0.938 nan 8.290 nan 0.000 0.515 125 A N -0.638 122.328 122.820 0.243 0.000 2.594 125 A HA 0.760 5.079 4.320 -0.001 0.000 0.295 125 A C -0.662 176.941 177.584 0.032 0.000 1.071 125 A CA -0.739 51.430 52.037 0.220 0.000 0.685 125 A CB 1.274 20.357 19.000 0.139 0.000 1.285 125 A HN 0.633 nan 8.150 nan 0.000 0.405 126 I N 2.753 123.328 120.570 0.009 0.000 2.312 126 I HA 0.319 4.489 4.170 -0.001 0.000 0.290 126 I C 1.118 177.337 176.117 0.169 0.000 1.008 126 I CA -0.058 61.234 61.300 -0.014 0.000 1.226 126 I CB 0.563 38.539 38.000 -0.040 0.000 1.371 126 I HN 0.776 nan 8.210 nan 0.000 0.468 127 S N 5.630 121.406 115.700 0.126 0.000 2.624 127 S HA 0.199 4.668 4.470 -0.001 0.000 0.263 127 S C 1.157 175.815 174.600 0.096 0.000 1.287 127 S CA -0.579 57.691 58.200 0.116 0.000 0.990 127 S CB 1.206 64.420 63.200 0.024 0.000 0.950 127 S HN 0.531 nan 8.310 nan 0.000 0.561 128 L N 0.772 121.813 121.223 -0.303 0.000 2.013 128 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 128 L C 1.817 178.637 176.870 -0.083 0.000 1.073 128 L CA 2.145 56.645 54.840 -0.566 0.000 0.753 128 L CB -1.247 40.362 42.059 -0.751 0.000 0.890 128 L HN 0.754 nan 8.230 nan 0.000 0.432 129 D N -0.385 119.982 120.400 -0.055 0.000 2.149 129 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 129 D C 2.135 178.472 176.300 0.062 0.000 0.990 129 D CA 1.441 55.444 54.000 0.005 0.000 0.839 129 D CB -0.013 40.780 40.800 -0.013 0.000 0.948 129 D HN 0.549 nan 8.370 nan 0.000 0.460 130 E N -0.306 119.946 120.200 0.086 0.000 2.106 130 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 130 E C 1.967 178.692 176.600 0.208 0.000 0.984 130 E CA 0.398 56.857 56.400 0.098 0.000 0.806 130 E CB -0.117 29.613 29.700 0.049 0.000 0.750 130 E HN 0.451 nan 8.360 nan 0.000 0.458 131 W N 2.155 123.507 121.300 0.088 0.000 2.381 131 W HA -0.158 4.501 4.660 -0.001 0.000 0.301 131 W C 1.441 178.045 176.519 0.143 0.000 1.205 131 W CA 1.116 58.576 57.345 0.192 0.000 1.285 131 W CB 0.050 29.713 29.460 0.338 0.000 1.133 131 W HN -0.052 nan 8.180 nan 0.000 0.521 132 K N 0.432 120.944 120.400 0.186 0.000 2.063 132 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 132 K C 2.345 178.913 176.600 -0.054 0.000 1.048 132 K CA 1.851 58.144 56.287 0.011 0.000 0.928 132 K CB -0.572 31.954 32.500 0.043 0.000 0.713 132 K HN 0.093 nan 8.250 nan 0.000 0.442 133 A N 0.727 123.550 122.820 0.006 0.000 1.930 133 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 133 A C 2.075 179.654 177.584 -0.009 0.000 1.175 133 A CA 1.259 53.294 52.037 -0.003 0.000 0.627 133 A CB -0.679 18.333 19.000 0.021 0.000 0.815 133 A HN 0.422 nan 8.150 nan 0.000 0.443 134 Y N 2.062 122.276 120.300 -0.143 0.000 2.200 134 Y HA -0.202 4.348 4.550 -0.001 0.000 0.290 134 Y C 2.817 178.553 175.900 -0.273 0.000 1.137 134 Y CA 2.247 60.238 58.100 -0.182 0.000 1.163 134 Y CB -1.012 37.333 38.460 -0.192 0.000 0.988 134 Y HN 0.441 nan 8.280 nan 0.000 0.518 135 T N -1.868 112.308 114.554 -0.629 0.000 2.788 135 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 135 T C 1.802 176.230 174.700 -0.452 0.000 1.044 135 T CA 1.742 63.404 62.100 -0.730 0.000 1.139 135 T CB -0.398 68.061 68.868 -0.682 0.000 0.867 135 T HN 0.343 nan 8.240 nan 0.000 0.454 136 K N 1.608 121.837 120.400 -0.284 0.000 2.097 136 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 136 K C 2.910 179.424 176.600 -0.142 0.000 1.050 136 K CA 1.487 57.670 56.287 -0.174 0.000 0.938 136 K CB -0.326 32.114 32.500 -0.100 0.000 0.718 136 K HN 0.592 nan 8.250 nan 0.000 0.442 137 S N 0.970 116.584 115.700 -0.143 0.000 2.419 137 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 137 S C 2.009 176.581 174.600 -0.047 0.000 1.016 137 S CA 1.032 59.204 58.200 -0.047 0.000 0.974 137 S CB -0.154 63.054 63.200 0.015 0.000 0.786 137 S HN 0.273 nan 8.310 nan 0.000 0.492 138 A N 0.221 122.872 122.820 -0.282 0.000 2.251 138 A HA 0.585 4.905 4.320 -0.001 0.000 0.209 138 A C 1.674 178.865 177.584 -0.655 0.000 1.187 138 A CA 0.511 52.289 52.037 -0.432 0.000 0.823 138 A CB -1.050 17.595 19.000 -0.592 0.000 0.846 138 A HN 1.574 nan 8.150 nan 0.000 0.486 139 G N -0.867 107.741 108.800 -0.321 0.000 2.175 139 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 139 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 139 G C 0.112 174.889 174.900 -0.206 0.000 0.982 139 G CA 0.082 45.060 45.100 -0.203 0.000 0.641 139 G HN 0.437 nan 8.290 nan 0.000 0.527 140 I N 2.184 122.604 120.570 -0.250 0.000 2.471 140 I HA 0.273 4.442 4.170 -0.001 0.000 0.286 140 I C 0.413 176.451 176.117 -0.131 0.000 1.079 140 I CA -0.369 60.814 61.300 -0.196 0.000 1.398 140 I CB 0.665 38.526 38.000 -0.231 0.000 1.403 140 I HN -0.072 nan 8.210 nan 0.000 0.530 141 I N 7.275 127.788 120.570 -0.094 0.000 2.339 141 I HA 0.378 4.547 4.170 -0.001 0.000 0.290 141 I C -0.095 175.993 176.117 -0.050 0.000 0.994 141 I CA -0.250 61.012 61.300 -0.063 0.000 1.191 141 I CB 1.175 39.146 38.000 -0.047 0.000 1.343 141 I HN 0.716 nan 8.210 nan 0.000 0.458 142 Q N 4.004 123.781 119.800 -0.038 0.000 2.633 142 Q HA 0.438 4.778 4.340 -0.001 0.000 0.289 142 Q C -1.069 174.927 176.000 -0.007 0.000 0.940 142 Q CA -0.899 54.894 55.803 -0.018 0.000 0.785 142 Q CB 1.591 30.323 28.738 -0.011 0.000 1.467 142 Q HN 0.547 nan 8.270 nan 0.000 0.401 143 S N 0.713 116.415 115.700 0.005 0.000 2.576 143 S HA 0.096 4.566 4.470 -0.001 0.000 0.272 143 S C 0.773 175.385 174.600 0.020 0.000 1.352 143 S CA 0.217 58.422 58.200 0.009 0.000 1.021 143 S CB 1.096 64.304 63.200 0.013 0.000 0.887 143 S HN 0.648 nan 8.310 nan 0.000 0.542 144 S N 1.459 117.169 115.700 0.017 0.000 2.372 144 S HA -0.197 4.272 4.470 -0.001 0.000 0.227 144 S C 1.829 176.452 174.600 0.038 0.000 1.044 144 S CA 2.059 60.273 58.200 0.024 0.000 1.050 144 S CB -0.742 62.464 63.200 0.010 0.000 0.901 144 S HN 0.848 nan 8.310 nan 0.000 0.447 145 E N 0.962 121.182 120.200 0.033 0.000 2.085 145 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 145 E C 1.753 178.391 176.600 0.063 0.000 0.994 145 E CA 1.264 57.688 56.400 0.040 0.000 0.801 145 E CB -0.241 29.477 29.700 0.029 0.000 0.743 145 E HN 0.377 nan 8.360 nan 0.000 0.453 146 D N -0.717 119.720 120.400 0.063 0.000 2.149 146 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 146 D C 1.889 178.271 176.300 0.137 0.000 0.972 146 D CA 0.681 54.730 54.000 0.082 0.000 0.835 146 D CB -0.540 40.295 40.800 0.058 0.000 0.966 146 D HN 0.218 nan 8.370 nan 0.000 0.476 147 C N 1.039 120.424 119.300 0.142 0.000 2.429 147 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 147 C C 2.403 177.600 174.990 0.346 0.000 1.262 147 C CA 0.900 60.066 59.018 0.247 0.000 1.733 147 C CB -0.845 26.995 27.740 0.167 0.000 2.010 147 C HN 0.315 nan 8.230 nan 0.000 0.483 148 E N 0.013 120.329 120.200 0.192 0.000 2.106 148 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 148 E C 2.158 178.863 176.600 0.176 0.000 0.984 148 E CA 1.307 57.796 56.400 0.148 0.000 0.806 148 E CB -0.267 29.468 29.700 0.058 0.000 0.750 148 E HN 0.744 nan 8.360 nan 0.000 0.458 149 E N 0.353 120.644 120.200 0.151 0.000 2.072 149 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 149 E C 2.094 178.781 176.600 0.146 0.000 0.985 149 E CA 1.824 58.298 56.400 0.124 0.000 0.801 149 E CB 0.077 29.836 29.700 0.098 0.000 0.750 149 E HN 0.301 nan 8.360 nan 0.000 0.452 150 T N -1.390 113.308 114.554 0.239 0.000 2.904 150 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 150 T C 1.716 176.487 174.700 0.120 0.000 1.059 150 T CA 0.749 63.017 62.100 0.280 0.000 1.137 150 T CB -0.544 68.612 68.868 0.480 0.000 0.879 150 T HN 0.225 nan 8.240 nan 0.000 0.467 151 F N 2.617 122.489 119.950 -0.129 0.000 2.095 151 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 151 F C 2.650 178.215 175.800 -0.393 0.000 1.104 151 F CA 1.310 58.879 58.000 -0.718 0.000 1.232 151 F CB -0.133 38.518 39.000 -0.582 0.000 0.987 151 F HN -0.030 nan 8.300 nan 0.000 0.475 152 R N -0.278 120.223 120.500 0.002 0.000 2.096 152 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 152 R C 2.115 178.342 176.300 -0.122 0.000 1.127 152 R CA 1.563 57.637 56.100 -0.043 0.000 0.968 152 R CB -0.944 29.383 30.300 0.045 0.000 0.861 152 R HN 0.260 nan 8.270 nan 0.000 0.440 153 V N 0.570 120.434 119.914 -0.084 0.000 2.332 153 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 153 V C 2.508 178.515 176.094 -0.146 0.000 1.055 153 V CA 1.693 63.950 62.300 -0.072 0.000 1.038 153 V CB -0.480 31.347 31.823 0.007 0.000 0.651 153 V HN 0.527 nan 8.190 nan 0.000 0.450 154 C N 0.240 119.365 119.300 -0.292 0.000 2.435 154 C HA -0.075 4.385 4.460 -0.001 0.000 0.279 154 C C 1.622 176.375 174.990 -0.396 0.000 1.321 154 C CA 0.731 59.525 59.018 -0.374 0.000 1.752 154 C CB -1.010 26.324 27.740 -0.678 0.000 1.959 154 C HN 0.609 nan 8.230 nan 0.000 0.500 155 D N 0.864 120.970 120.400 -0.491 0.000 2.619 155 D HA 0.113 4.753 4.640 -0.001 0.000 0.224 155 D C 1.336 177.510 176.300 -0.211 0.000 1.133 155 D CA -0.095 53.651 54.000 -0.423 0.000 1.017 155 D CB -0.377 40.078 40.800 -0.574 0.000 1.077 155 D HN 0.286 nan 8.370 nan 0.000 0.503 156 I N 1.540 122.017 120.570 -0.155 0.000 2.208 156 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 156 I C 1.622 177.703 176.117 -0.061 0.000 1.097 156 I CA 1.202 62.450 61.300 -0.086 0.000 1.363 156 I CB -0.865 37.101 38.000 -0.057 0.000 1.051 156 I HN 0.433 nan 8.210 nan 0.000 0.413 157 D N 0.425 120.788 120.400 -0.063 0.000 2.328 157 D HA -0.096 4.543 4.640 -0.001 0.000 0.221 157 D C 0.516 176.796 176.300 -0.034 0.000 1.072 157 D CA 0.015 53.991 54.000 -0.039 0.000 0.850 157 D CB -0.586 40.196 40.800 -0.031 0.000 0.922 157 D HN 0.408 nan 8.370 nan 0.000 0.516 158 E N -0.269 119.902 120.200 -0.049 0.000 2.440 158 E HA -0.259 4.090 4.350 -0.001 0.000 0.246 158 E C 0.736 177.333 176.600 -0.004 0.000 1.165 158 E CA 0.685 57.069 56.400 -0.027 0.000 0.726 158 E CB -1.711 27.983 29.700 -0.010 0.000 1.271 158 E HN 0.540 nan 8.360 nan 0.000 0.397 159 S N -1.205 114.488 115.700 -0.013 0.000 2.481 159 S HA 0.046 4.515 4.470 -0.001 0.000 0.231 159 S C 1.730 176.356 174.600 0.043 0.000 0.996 159 S CA 1.087 59.292 58.200 0.009 0.000 0.942 159 S CB 0.462 63.661 63.200 -0.001 0.000 0.768 159 S HN 0.958 nan 8.310 nan 0.000 0.520 160 G N -0.143 108.706 108.800 0.081 0.000 2.195 160 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 160 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 160 G C -0.138 174.937 174.900 0.293 0.000 0.984 160 G CA 0.218 45.427 45.100 0.181 0.000 0.633 160 G HN 0.646 nan 8.290 nan 0.000 0.525 161 Q N -0.779 119.124 119.800 0.172 0.000 2.456 161 Q HA 0.690 5.030 4.340 -0.001 0.000 0.283 161 Q C -0.691 175.298 176.000 -0.018 0.000 1.084 161 Q CA -0.964 54.946 55.803 0.179 0.000 0.801 161 Q CB 2.106 30.920 28.738 0.126 0.000 1.434 161 Q HN 0.268 nan 8.270 nan 0.000 0.419 162 L N 2.033 123.232 121.223 -0.040 0.000 2.272 162 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 162 L C -0.152 176.778 176.870 0.100 0.000 1.032 162 L CA -0.859 53.911 54.840 -0.117 0.000 0.810 162 L CB 0.488 42.389 42.059 -0.263 0.000 1.205 162 L HN 0.661 nan 8.230 nan 0.000 0.422 163 D N 2.151 122.592 120.400 0.068 0.000 2.411 163 D HA 0.158 4.798 4.640 -0.001 0.000 0.251 163 D C 1.014 177.354 176.300 0.065 0.000 1.201 163 D CA -0.727 53.339 54.000 0.110 0.000 0.996 163 D CB 0.994 41.799 40.800 0.008 0.000 1.101 163 D HN 0.123 nan 8.370 nan 0.000 0.504 164 V N 0.101 119.854 119.914 -0.268 0.000 2.332 164 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 164 V C 1.967 177.961 176.094 -0.167 0.000 1.055 164 V CA 2.505 64.509 62.300 -0.494 0.000 1.038 164 V CB -0.948 30.481 31.823 -0.656 0.000 0.651 164 V HN 0.759 nan 8.190 nan 0.000 0.450 165 D N -0.152 120.188 120.400 -0.099 0.000 2.117 165 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 165 D C 2.107 178.403 176.300 -0.006 0.000 0.982 165 D CA 1.567 55.552 54.000 -0.025 0.000 0.828 165 D CB -0.082 40.710 40.800 -0.013 0.000 0.967 165 D HN 0.569 nan 8.370 nan 0.000 0.464 166 E N -0.716 119.467 120.200 -0.029 0.000 2.085 166 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 166 E C 2.084 178.648 176.600 -0.059 0.000 0.994 166 E CA 0.887 57.254 56.400 -0.055 0.000 0.801 166 E CB -0.060 29.574 29.700 -0.111 0.000 0.743 166 E HN 0.353 nan 8.360 nan 0.000 0.453 167 M N 0.262 119.851 119.600 -0.020 0.000 2.229 167 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 167 M C 2.228 178.436 176.300 -0.152 0.000 1.063 167 M CA 1.316 56.576 55.300 -0.065 0.000 1.114 167 M CB -0.829 31.851 32.600 0.134 0.000 1.387 167 M HN 0.099 nan 8.290 nan 0.000 0.420 168 T N 0.242 114.791 114.554 -0.009 0.000 2.708 168 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 168 T C 1.961 176.678 174.700 0.030 0.000 1.037 168 T CA 1.197 63.336 62.100 0.065 0.000 1.146 168 T CB -0.171 68.748 68.868 0.085 0.000 0.865 168 T HN 0.384 nan 8.240 nan 0.000 0.435 169 R N 0.591 121.099 120.500 0.014 0.000 2.096 169 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 169 R C 2.654 178.975 176.300 0.035 0.000 1.127 169 R CA 1.266 57.375 56.100 0.016 0.000 0.968 169 R CB -0.257 30.065 30.300 0.037 0.000 0.861 169 R HN 0.302 nan 8.270 nan 0.000 0.440 170 Q N 0.246 120.039 119.800 -0.013 0.000 2.030 170 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 170 Q C 1.833 177.911 176.000 0.129 0.000 0.986 170 Q CA 1.774 57.592 55.803 0.025 0.000 0.843 170 Q CB -0.204 28.516 28.738 -0.030 0.000 0.904 170 Q HN 0.454 nan 8.270 nan 0.000 0.420 171 H N -0.234 118.997 119.070 0.268 0.000 2.353 171 H HA -0.071 4.485 4.556 -0.001 0.000 0.300 171 H C 2.161 177.735 175.328 0.410 0.000 1.090 171 H CA 1.506 57.814 56.048 0.432 0.000 1.327 171 H CB -0.325 29.614 29.762 0.296 0.000 1.383 171 H HN 0.269 nan 8.280 nan 0.000 0.508 172 L N -0.020 121.369 121.223 0.277 0.000 2.046 172 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 172 L C 2.819 179.855 176.870 0.277 0.000 1.077 172 L CA 1.203 56.144 54.840 0.170 0.000 0.747 172 L CB -0.701 41.337 42.059 -0.035 0.000 0.896 172 L HN 0.315 nan 8.230 nan 0.000 0.432 173 G N -0.746 108.200 108.800 0.244 0.000 2.422 173 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.218 173 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.218 173 G C 1.484 176.557 174.900 0.289 0.000 1.146 173 G CA 0.672 45.915 45.100 0.238 0.000 0.769 173 G HN 0.322 nan 8.290 nan 0.000 0.547 174 F N -0.287 119.758 119.950 0.158 0.000 2.098 174 F HA 0.096 4.622 4.527 -0.001 0.000 0.294 174 F C 2.265 178.002 175.800 -0.106 0.000 1.107 174 F CA 1.245 59.225 58.000 -0.034 0.000 1.234 174 F CB 0.013 38.920 39.000 -0.155 0.000 1.002 174 F HN 0.180 nan 8.300 nan 0.000 0.472 175 W N -1.852 119.701 121.300 0.421 0.000 2.523 175 W HA -0.045 4.614 4.660 -0.001 0.000 0.278 175 W C 1.563 178.559 176.519 0.794 0.000 1.236 175 W CA 0.599 58.155 57.345 0.351 0.000 1.306 175 W CB -0.424 29.195 29.460 0.266 0.000 1.101 175 W HN 0.021 nan 8.180 nan 0.000 0.577 176 Y N -1.668 119.121 120.300 0.814 0.000 2.589 176 Y HA 0.261 4.810 4.550 -0.001 0.000 0.271 176 Y C 0.967 177.076 175.900 0.347 0.000 1.107 176 Y CA -0.600 57.897 58.100 0.663 0.000 1.273 176 Y CB -0.854 37.883 38.460 0.463 0.000 1.266 176 Y HN -0.448 nan 8.280 nan 0.000 0.504 177 T N 4.076 118.907 114.554 0.461 0.000 2.814 177 T HA 0.175 4.524 4.350 -0.001 0.000 0.297 177 T C 0.577 175.327 174.700 0.084 0.000 0.956 177 T CA -0.147 62.082 62.100 0.215 0.000 1.123 177 T CB 0.236 69.221 68.868 0.196 0.000 0.902 177 T HN -0.128 nan 8.240 nan 0.000 0.528 178 M N 2.384 121.925 119.600 -0.099 0.000 2.202 178 M HA 0.220 4.700 4.480 -0.001 0.000 0.316 178 M C 0.459 176.743 176.300 -0.026 0.000 1.138 178 M CA -0.793 54.388 55.300 -0.198 0.000 1.151 178 M CB 0.044 32.493 32.600 -0.251 0.000 1.422 178 M HN 0.484 nan 8.290 nan 0.000 0.471 179 D N 1.978 122.381 120.400 0.005 0.000 2.472 179 D HA 0.164 4.803 4.640 -0.001 0.000 0.237 179 D C -2.029 174.280 176.300 0.016 0.000 1.141 179 D CA -0.368 53.653 54.000 0.035 0.000 0.875 179 D CB -0.278 40.549 40.800 0.044 0.000 1.192 179 D HN 0.225 nan 8.370 nan 0.000 0.450 180 P HA 0.038 nan 4.420 nan 0.000 0.265 180 P C 0.126 177.432 177.300 0.009 0.000 1.187 180 P CA -0.135 62.976 63.100 0.018 0.000 0.766 180 P CB 0.668 32.381 31.700 0.023 0.000 0.820 181 A N 1.867 124.689 122.820 0.004 0.000 1.933 181 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 181 A C 0.750 178.335 177.584 0.000 0.000 1.175 181 A CA 1.192 53.229 52.037 -0.001 0.000 0.628 181 A CB -0.641 18.357 19.000 -0.003 0.000 0.814 181 A HN 0.646 nan 8.150 nan 0.000 0.444 182 C N -0.736 118.565 119.300 0.002 0.000 2.614 182 C HA 0.634 5.094 4.460 -0.001 0.000 0.320 182 C C -0.077 174.912 174.990 -0.001 0.000 1.200 182 C CA -1.198 57.819 59.018 -0.002 0.000 1.700 182 C CB 1.279 29.016 27.740 -0.005 0.000 2.275 182 C HN 0.589 nan 8.230 nan 0.000 0.492 183 E N 0.419 120.615 120.200 -0.006 0.000 2.314 183 E HA 0.452 4.801 4.350 -0.001 0.000 0.262 183 E C -0.783 175.806 176.600 -0.018 0.000 1.093 183 E CA -0.490 55.906 56.400 -0.008 0.000 0.908 183 E CB 0.775 30.469 29.700 -0.011 0.000 1.091 183 E HN 0.436 nan 8.360 nan 0.000 0.425 184 K N 0.684 121.074 120.400 -0.017 0.000 2.166 184 K HA 0.301 4.620 4.320 -0.001 0.000 0.245 184 K C -0.807 175.744 176.600 -0.081 0.000 0.967 184 K CA -0.907 55.360 56.287 -0.034 0.000 0.863 184 K CB 0.777 33.276 32.500 -0.001 0.000 1.107 184 K HN 0.234 nan 8.250 nan 0.000 0.436 185 L N 3.193 124.316 121.223 -0.167 0.000 2.559 185 L HA -0.049 4.291 4.340 -0.001 0.000 0.282 185 L C -0.641 176.040 176.870 -0.315 0.000 1.232 185 L CA 1.068 55.670 54.840 -0.396 0.000 0.885 185 L CB -0.656 41.056 42.059 -0.578 0.000 1.131 185 L HN 0.641 nan 8.230 nan 0.000 0.498 186 Y N 2.565 122.870 120.300 0.009 0.000 4.490 186 Y HA -0.166 4.384 4.550 -0.001 0.000 0.233 186 Y C 1.533 177.440 175.900 0.011 0.000 1.101 186 Y CA 0.988 59.094 58.100 0.009 0.000 2.010 186 Y CB -2.348 36.117 38.460 0.009 0.000 1.622 186 Y HN 0.972 nan 8.280 nan 0.000 0.675 187 G N -0.898 107.960 108.800 0.096 0.000 2.296 187 G HA2 0.090 4.050 3.960 -0.001 0.000 0.282 187 G HA3 0.090 4.050 3.960 -0.001 0.000 0.282 187 G C 1.573 176.519 174.900 0.077 0.000 1.014 187 G CA 1.419 46.560 45.100 0.069 0.000 0.812 187 G HN 2.162 nan 8.290 nan 0.000 0.508 188 G N -2.427 106.430 108.800 0.094 0.000 2.157 188 G HA2 0.200 4.159 3.960 -0.001 0.000 0.248 188 G HA3 0.200 4.159 3.960 -0.001 0.000 0.248 188 G C 0.730 175.697 174.900 0.112 0.000 0.979 188 G CA 1.124 46.278 45.100 0.090 0.000 0.650 188 G HN 2.252 nan 8.290 nan 0.000 0.529 189 A N -0.678 122.232 122.820 0.149 0.000 2.271 189 A HA 0.807 5.127 4.320 -0.001 0.000 0.288 189 A C 0.240 177.885 177.584 0.101 0.000 1.094 189 A CA 0.125 52.222 52.037 0.100 0.000 0.828 189 A CB 1.398 20.434 19.000 0.060 0.000 1.091 189 A HN 1.153 nan 8.150 nan 0.000 0.493 190 V N 3.044 122.970 119.914 0.020 0.000 2.448 190 V HA 0.378 4.497 4.120 -0.001 0.000 0.295 190 V C -1.606 174.427 176.094 -0.102 0.000 1.025 190 V CA -0.967 61.325 62.300 -0.013 0.000 0.859 190 V CB 0.718 32.551 31.823 0.016 0.000 0.988 190 V HN 1.016 nan 8.190 nan 0.000 0.431 191 P HA 0.000 nan 4.420 nan 0.000 0.216 191 P CA 0.000 62.978 63.100 -0.203 0.000 0.800 191 P CB 0.000 31.541 31.700 -0.264 0.000 0.726