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 1q2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKRALVIL AKGAEEMETV IPVDVMRRAG IKVTVAGLAG KDPVQCSRDV DATA SEQUENCE VICPDASLED AKKEGPYDVV VLPGGNLGAQ NLSESAAVKE ILKEQENRKG DATA SEQUENCE LIAAICAGPT ALLAHEIGFG SKVTTHPLAK DKMMNGGHYT YSENRVEKDG DATA SEQUENCE LILTSRGPGT SFEFALAIVE ALNGKEVAAQ VKAPLVLKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 1.977 124.792 122.820 -0.009 0.000 2.429 2 A HA 0.649 4.968 4.320 -0.001 0.000 0.242 2 A C 0.327 177.907 177.584 -0.007 0.000 1.088 2 A CA 0.041 52.072 52.037 -0.010 0.000 0.784 2 A CB 0.333 19.324 19.000 -0.015 0.000 1.038 2 A HN 0.739 nan 8.150 nan 0.000 0.501 3 S N 1.147 116.844 115.700 -0.006 0.000 2.601 3 S HA 0.293 4.763 4.470 -0.001 0.000 0.271 3 S C 0.251 174.851 174.600 -0.000 0.000 1.305 3 S CA -0.730 57.469 58.200 -0.001 0.000 1.022 3 S CB 0.617 63.819 63.200 0.003 0.000 0.940 3 S HN 0.579 nan 8.310 nan 0.000 0.525 4 K N 2.061 122.464 120.400 0.004 0.000 2.219 4 K HA 0.326 4.646 4.320 -0.001 0.000 0.258 4 K C 0.068 176.685 176.600 0.029 0.000 1.008 4 K CA -0.023 56.271 56.287 0.011 0.000 0.928 4 K CB 0.405 32.910 32.500 0.009 0.000 0.983 4 K HN 0.559 nan 8.250 nan 0.000 0.484 5 R N -0.007 120.525 120.500 0.054 0.000 2.686 5 R HA 0.607 4.947 4.340 -0.001 0.000 0.286 5 R C -0.901 175.526 176.300 0.211 0.000 0.969 5 R CA -0.863 55.313 56.100 0.128 0.000 0.898 5 R CB 2.112 32.474 30.300 0.103 0.000 1.183 5 R HN 0.649 nan 8.270 nan 0.000 0.456 6 A N 2.624 125.559 122.820 0.191 0.000 2.371 6 A HA 0.589 4.908 4.320 -0.001 0.000 0.311 6 A C -1.489 176.038 177.584 -0.094 0.000 1.068 6 A CA -0.660 51.422 52.037 0.075 0.000 0.744 6 A CB 1.427 20.428 19.000 0.002 0.000 1.239 6 A HN 0.529 nan 8.150 nan 0.000 0.435 7 L N 3.110 124.134 121.223 -0.332 0.000 2.305 7 L HA 0.687 5.027 4.340 -0.001 0.000 0.284 7 L C -1.153 175.559 176.870 -0.263 0.000 1.013 7 L CA -0.245 54.244 54.840 -0.586 0.000 0.819 7 L CB 1.661 43.082 42.059 -1.064 0.000 1.227 7 L HN 0.386 nan 8.230 nan 0.000 0.417 8 V N 6.976 126.780 119.914 -0.183 0.000 2.334 8 V HA 0.413 4.532 4.120 -0.001 0.000 0.281 8 V C 0.210 176.253 176.094 -0.085 0.000 1.016 8 V CA -0.453 61.792 62.300 -0.092 0.000 0.832 8 V CB 1.334 33.125 31.823 -0.053 0.000 0.999 8 V HN 0.597 nan 8.190 nan 0.000 0.439 9 I N 6.046 126.578 120.570 -0.063 0.000 2.337 9 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 9 I C -0.407 175.695 176.117 -0.025 0.000 1.046 9 I CA -0.351 60.920 61.300 -0.048 0.000 1.324 9 I CB 1.169 39.147 38.000 -0.037 0.000 1.409 9 I HN 0.384 nan 8.210 nan 0.000 0.494 10 L N 8.001 129.209 121.223 -0.025 0.000 2.276 10 L HA 0.732 5.072 4.340 -0.001 0.000 0.286 10 L C -0.104 176.759 176.870 -0.012 0.000 1.024 10 L CA -0.036 54.793 54.840 -0.017 0.000 0.826 10 L CB 0.859 42.907 42.059 -0.018 0.000 1.211 10 L HN 0.663 nan 8.230 nan 0.000 0.422 11 A N 4.635 127.450 122.820 -0.008 0.000 2.354 11 A HA 0.550 4.870 4.320 -0.001 0.000 0.321 11 A C -0.550 177.030 177.584 -0.007 0.000 1.125 11 A CA -0.872 51.162 52.037 -0.005 0.000 0.799 11 A CB 0.792 19.792 19.000 0.001 0.000 1.293 11 A HN 0.684 nan 8.150 nan 0.000 0.452 12 K N 0.097 120.493 120.400 -0.006 0.000 2.489 12 K HA 0.309 4.629 4.320 -0.001 0.000 0.278 12 K C 1.108 177.702 176.600 -0.011 0.000 1.000 12 K CA 1.501 57.783 56.287 -0.008 0.000 1.012 12 K CB -0.074 32.423 32.500 -0.006 0.000 0.903 12 K HN 1.804 nan 8.250 nan 0.000 0.485 13 G N 1.764 110.556 108.800 -0.014 0.000 2.176 13 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 13 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 13 G C 0.128 175.014 174.900 -0.023 0.000 0.979 13 G CA 0.064 45.153 45.100 -0.019 0.000 0.641 13 G HN 0.937 nan 8.290 nan 0.000 0.530 14 A N 0.079 122.886 122.820 -0.021 0.000 2.445 14 A HA 0.527 4.846 4.320 -0.001 0.000 0.242 14 A C 0.676 178.242 177.584 -0.029 0.000 1.075 14 A CA 0.182 52.204 52.037 -0.025 0.000 0.777 14 A CB 0.376 19.364 19.000 -0.019 0.000 1.013 14 A HN 0.294 nan 8.150 nan 0.000 0.493 15 E N 1.526 121.704 120.200 -0.037 0.000 2.166 15 E HA 0.002 4.352 4.350 -0.001 0.000 0.279 15 E C 1.119 177.699 176.600 -0.033 0.000 1.095 15 E CA -0.101 56.276 56.400 -0.039 0.000 0.888 15 E CB 0.533 30.203 29.700 -0.051 0.000 1.041 15 E HN 0.739 nan 8.360 nan 0.000 0.414 16 E N 4.986 125.170 120.200 -0.027 0.000 2.160 16 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 16 E C 1.405 177.987 176.600 -0.030 0.000 0.991 16 E CA 1.115 57.500 56.400 -0.024 0.000 0.810 16 E CB -0.230 29.460 29.700 -0.017 0.000 0.742 16 E HN 0.555 nan 8.360 nan 0.000 0.466 17 M N 0.646 120.227 119.600 -0.033 0.000 2.175 17 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 17 M C 1.955 178.214 176.300 -0.069 0.000 1.063 17 M CA 1.510 56.782 55.300 -0.046 0.000 1.119 17 M CB -0.210 32.371 32.600 -0.032 0.000 1.377 17 M HN 0.048 nan 8.290 nan 0.000 0.415 18 E N -0.576 119.590 120.200 -0.056 0.000 2.418 18 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 18 E C 1.608 178.195 176.600 -0.022 0.000 1.026 18 E CA 0.960 57.326 56.400 -0.057 0.000 0.862 18 E CB 0.075 29.728 29.700 -0.079 0.000 0.799 18 E HN 0.464 nan 8.360 nan 0.000 0.518 19 T N -0.245 114.294 114.554 -0.026 0.000 2.925 19 T HA -0.024 4.326 4.350 -0.001 0.000 0.245 19 T C 2.056 176.742 174.700 -0.023 0.000 1.025 19 T CA 0.368 62.460 62.100 -0.013 0.000 1.149 19 T CB 0.004 68.862 68.868 -0.017 0.000 0.866 19 T HN -0.047 nan 8.240 nan 0.000 0.437 20 V N 1.811 121.702 119.914 -0.038 0.000 2.358 20 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 20 V C 2.396 178.444 176.094 -0.077 0.000 1.047 20 V CA 1.343 63.616 62.300 -0.045 0.000 1.035 20 V CB -0.662 31.140 31.823 -0.036 0.000 0.658 20 V HN 0.439 nan 8.190 nan 0.000 0.452 21 I N 0.788 121.274 120.570 -0.139 0.000 2.127 21 I HA -0.153 4.017 4.170 -0.001 0.000 0.241 21 I C 0.128 176.142 176.117 -0.172 0.000 1.075 21 I CA 1.745 62.883 61.300 -0.270 0.000 1.334 21 I CB -1.527 36.159 38.000 -0.524 0.000 1.040 21 I HN 0.371 nan 8.210 nan 0.000 0.405 22 P HA -0.082 nan 4.420 nan 0.000 0.217 22 P C 1.984 179.257 177.300 -0.045 0.000 1.151 22 P CA 1.286 64.360 63.100 -0.043 0.000 0.828 22 P CB -0.007 31.719 31.700 0.043 0.000 0.788 23 V N 1.557 121.451 119.914 -0.033 0.000 2.295 23 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 23 V C 2.605 178.687 176.094 -0.020 0.000 1.049 23 V CA 2.382 64.666 62.300 -0.025 0.000 1.024 23 V CB -1.328 30.482 31.823 -0.020 0.000 0.648 23 V HN 0.150 nan 8.190 nan 0.000 0.447 24 D N 0.191 120.578 120.400 -0.022 0.000 2.084 24 D HA -0.144 4.496 4.640 -0.001 0.000 0.194 24 D C 2.134 178.438 176.300 0.008 0.000 0.990 24 D CA 1.734 55.732 54.000 -0.004 0.000 0.826 24 D CB -0.096 40.704 40.800 -0.001 0.000 0.971 24 D HN 0.252 nan 8.370 nan 0.000 0.453 25 V N 1.044 120.959 119.914 0.001 0.000 2.332 25 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 25 V C 2.748 178.846 176.094 0.006 0.000 1.055 25 V CA 1.546 63.861 62.300 0.025 0.000 1.038 25 V CB -0.441 31.399 31.823 0.029 0.000 0.651 25 V HN 0.283 nan 8.190 nan 0.000 0.450 26 M N -0.983 118.606 119.600 -0.017 0.000 2.175 26 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 26 M C 2.428 178.725 176.300 -0.005 0.000 1.063 26 M CA 1.689 56.977 55.300 -0.021 0.000 1.119 26 M CB -0.422 32.157 32.600 -0.036 0.000 1.377 26 M HN 0.205 nan 8.290 nan 0.000 0.415 27 R N -0.239 120.261 120.500 0.000 0.000 2.115 27 R HA -0.057 4.283 4.340 -0.001 0.000 0.230 27 R C 2.171 178.478 176.300 0.011 0.000 1.111 27 R CA 1.015 57.119 56.100 0.007 0.000 0.976 27 R CB -0.166 30.139 30.300 0.008 0.000 0.870 27 R HN 0.362 nan 8.270 nan 0.000 0.445 28 R N 0.069 120.578 120.500 0.016 0.000 2.148 28 R HA -0.026 4.314 4.340 -0.001 0.000 0.227 28 R C 1.792 178.101 176.300 0.015 0.000 1.103 28 R CA 1.190 57.302 56.100 0.020 0.000 0.983 28 R CB -0.051 30.269 30.300 0.033 0.000 0.874 28 R HN 0.137 nan 8.270 nan 0.000 0.451 29 A N -0.003 122.823 122.820 0.011 0.000 2.259 29 A HA 0.233 4.553 4.320 -0.001 0.000 0.208 29 A C 1.297 178.884 177.584 0.004 0.000 1.201 29 A CA 0.637 52.678 52.037 0.006 0.000 0.824 29 A CB -0.103 18.896 19.000 -0.000 0.000 0.838 29 A HN 0.420 nan 8.150 nan 0.000 0.485 30 G N -0.746 108.058 108.800 0.006 0.000 2.143 30 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.248 30 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.248 30 G C 0.096 175.000 174.900 0.007 0.000 0.991 30 G CA 0.321 45.425 45.100 0.006 0.000 0.689 30 G HN 0.480 nan 8.290 nan 0.000 0.522 31 I N 0.210 120.784 120.570 0.007 0.000 2.474 31 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 31 I C 0.683 176.812 176.117 0.019 0.000 1.048 31 I CA -0.754 60.553 61.300 0.011 0.000 1.383 31 I CB 1.268 39.270 38.000 0.004 0.000 1.412 31 I HN -0.037 nan 8.210 nan 0.000 0.531 32 K N 6.112 126.530 120.400 0.031 0.000 2.292 32 K HA 0.308 4.627 4.320 -0.001 0.000 0.290 32 K C -1.138 175.500 176.600 0.062 0.000 1.083 32 K CA -0.155 56.157 56.287 0.042 0.000 0.918 32 K CB 0.295 32.821 32.500 0.043 0.000 1.089 32 K HN 0.348 nan 8.250 nan 0.000 0.473 33 V N 4.106 124.045 119.914 0.041 0.000 2.427 33 V HA 0.384 4.504 4.120 -0.001 0.000 0.286 33 V C -0.133 175.976 176.094 0.026 0.000 1.034 33 V CA -0.736 61.581 62.300 0.028 0.000 0.893 33 V CB 1.804 33.628 31.823 0.001 0.000 0.982 33 V HN 0.760 nan 8.190 nan 0.000 0.452 34 T N 4.120 118.677 114.554 0.005 0.000 2.791 34 T HA 0.388 4.738 4.350 -0.001 0.000 0.288 34 T C -0.262 174.400 174.700 -0.064 0.000 0.999 34 T CA -0.302 61.793 62.100 -0.008 0.000 0.952 34 T CB 1.300 70.186 68.868 0.030 0.000 0.938 34 T HN 0.349 nan 8.240 nan 0.000 0.444 35 V N 3.630 123.522 119.914 -0.037 0.000 2.372 35 V HA 0.558 4.678 4.120 -0.001 0.000 0.261 35 V C 0.529 176.599 176.094 -0.040 0.000 1.055 35 V CA -0.677 61.597 62.300 -0.042 0.000 0.930 35 V CB 0.262 32.071 31.823 -0.024 0.000 1.031 35 V HN 1.020 nan 8.190 nan 0.000 0.479 36 A N 4.316 127.100 122.820 -0.060 0.000 2.276 36 A HA 0.748 5.067 4.320 -0.001 0.000 0.316 36 A C 0.613 178.177 177.584 -0.034 0.000 1.229 36 A CA -0.180 51.829 52.037 -0.047 0.000 0.851 36 A CB 0.923 19.880 19.000 -0.071 0.000 1.165 36 A HN 0.916 nan 8.150 nan 0.000 0.513 37 G N 1.289 110.077 108.800 -0.020 0.000 2.349 37 G HA2 0.404 4.364 3.960 -0.001 0.000 0.281 37 G HA3 0.404 4.364 3.960 -0.001 0.000 0.281 37 G C 0.685 175.577 174.900 -0.012 0.000 1.182 37 G CA -0.303 44.789 45.100 -0.014 0.000 0.899 37 G HN 0.847 nan 8.290 nan 0.000 0.455 38 L N 3.603 124.820 121.223 -0.011 0.000 2.012 38 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 38 L C 2.746 179.614 176.870 -0.003 0.000 1.073 38 L CA 2.786 57.622 54.840 -0.006 0.000 0.748 38 L CB -0.295 41.764 42.059 -0.001 0.000 0.891 38 L HN 0.528 nan 8.230 nan 0.000 0.431 39 A N -1.708 121.111 122.820 -0.002 0.000 2.167 39 A HA 0.500 4.820 4.320 -0.001 0.000 0.214 39 A C 1.210 178.794 177.584 -0.000 0.000 1.151 39 A CA 0.869 52.906 52.037 -0.000 0.000 0.735 39 A CB -0.642 18.358 19.000 0.000 0.000 0.802 39 A HN 0.679 nan 8.150 nan 0.000 0.467 40 G N -1.202 107.597 108.800 -0.002 0.000 2.334 40 G HA2 0.188 4.148 3.960 -0.001 0.000 0.249 40 G HA3 0.188 4.148 3.960 -0.001 0.000 0.249 40 G C 0.036 174.936 174.900 -0.001 0.000 1.327 40 G CA 0.120 45.219 45.100 -0.001 0.000 0.979 40 G HN 0.117 nan 8.290 nan 0.000 0.471 41 K N 0.701 121.101 120.400 0.000 0.000 2.393 41 K HA 0.243 4.562 4.320 -0.001 0.000 0.193 41 K C 0.367 176.967 176.600 -0.000 0.000 1.026 41 K CA 0.402 56.689 56.287 0.000 0.000 1.064 41 K CB -0.088 32.414 32.500 0.002 0.000 0.833 41 K HN 0.414 nan 8.250 nan 0.000 0.521 42 D N 2.369 122.768 120.400 -0.001 0.000 2.357 42 D HA 0.064 4.703 4.640 -0.001 0.000 0.242 42 D C -2.228 174.071 176.300 -0.002 0.000 1.153 42 D CA -1.361 52.638 54.000 -0.001 0.000 0.918 42 D CB 0.329 41.129 40.800 -0.001 0.000 1.181 42 D HN 0.150 nan 8.370 nan 0.000 0.435 43 P HA -0.014 nan 4.420 nan 0.000 0.267 43 P C -0.548 176.750 177.300 -0.004 0.000 1.200 43 P CA -0.116 62.983 63.100 -0.003 0.000 0.772 43 P CB 0.638 32.337 31.700 -0.002 0.000 0.855 44 V N 3.509 123.419 119.914 -0.005 0.000 2.417 44 V HA 0.231 4.351 4.120 -0.001 0.000 0.291 44 V C 0.555 176.644 176.094 -0.007 0.000 1.024 44 V CA -0.510 61.786 62.300 -0.006 0.000 0.861 44 V CB 1.179 32.998 31.823 -0.008 0.000 0.985 44 V HN 0.558 nan 8.190 nan 0.000 0.436 45 Q N 3.636 123.432 119.800 -0.007 0.000 2.361 45 Q HA 0.277 4.617 4.340 -0.001 0.000 0.250 45 Q C -0.388 175.606 176.000 -0.010 0.000 1.023 45 Q CA -0.414 55.385 55.803 -0.007 0.000 0.915 45 Q CB 0.706 29.440 28.738 -0.007 0.000 1.238 45 Q HN 0.880 nan 8.270 nan 0.000 0.451 46 C N 1.743 121.037 119.300 -0.011 0.000 2.553 46 C HA 0.084 4.543 4.460 -0.001 0.000 0.345 46 C C 2.294 177.274 174.990 -0.016 0.000 1.369 46 C CA 0.105 59.115 59.018 -0.014 0.000 2.447 46 C CB 0.761 28.492 27.740 -0.015 0.000 2.358 46 C HN 1.092 nan 8.230 nan 0.000 0.676 47 S N 0.781 116.469 115.700 -0.021 0.000 2.387 47 S HA -0.196 4.274 4.470 -0.001 0.000 0.230 47 S C 1.171 175.759 174.600 -0.020 0.000 1.035 47 S CA 1.523 59.709 58.200 -0.024 0.000 1.014 47 S CB -0.286 62.894 63.200 -0.032 0.000 0.836 47 S HN 0.742 nan 8.310 nan 0.000 0.466 48 R N 1.023 121.513 120.500 -0.017 0.000 2.831 48 R HA 0.324 4.664 4.340 -0.001 0.000 0.337 48 R C -0.400 175.895 176.300 -0.009 0.000 1.200 48 R CA 0.201 56.293 56.100 -0.013 0.000 1.088 48 R CB -0.514 29.779 30.300 -0.011 0.000 1.397 48 R HN 0.240 nan 8.270 nan 0.000 0.581 49 D N -1.665 118.729 120.400 -0.010 0.000 3.059 49 D HA -0.164 4.475 4.640 -0.001 0.000 0.213 49 D C -0.507 175.790 176.300 -0.006 0.000 1.144 49 D CA 0.872 54.868 54.000 -0.007 0.000 0.975 49 D CB -1.202 39.595 40.800 -0.006 0.000 1.125 49 D HN 0.072 nan 8.370 nan 0.000 0.412 50 V N 0.937 120.847 119.914 -0.007 0.000 2.572 50 V HA 0.169 4.289 4.120 -0.001 0.000 0.291 50 V C 0.916 177.007 176.094 -0.006 0.000 1.039 50 V CA -0.251 62.046 62.300 -0.005 0.000 1.055 50 V CB 1.763 33.583 31.823 -0.005 0.000 0.969 50 V HN -0.059 nan 8.190 nan 0.000 0.482 51 V N 7.292 127.204 119.914 -0.004 0.000 2.347 51 V HA 0.460 4.580 4.120 -0.001 0.000 0.280 51 V C -0.015 176.076 176.094 -0.004 0.000 1.021 51 V CA -0.280 62.018 62.300 -0.004 0.000 0.847 51 V CB 1.295 33.116 31.823 -0.003 0.000 0.990 51 V HN 0.622 nan 8.190 nan 0.000 0.444 52 I N 3.853 124.420 120.570 -0.005 0.000 2.441 52 I HA 0.407 4.576 4.170 -0.001 0.000 0.295 52 I C -0.326 175.788 176.117 -0.005 0.000 0.994 52 I CA -0.338 60.958 61.300 -0.005 0.000 1.144 52 I CB 1.853 39.849 38.000 -0.008 0.000 1.314 52 I HN 0.500 nan 8.210 nan 0.000 0.445 53 C N 7.404 126.702 119.300 -0.004 0.000 2.265 53 C HA 0.365 4.825 4.460 -0.001 0.000 0.332 53 C C -1.662 173.326 174.990 -0.004 0.000 1.248 53 C CA -1.201 57.816 59.018 -0.003 0.000 1.727 53 C CB -0.284 27.456 27.740 -0.001 0.000 2.348 53 C HN 0.503 nan 8.230 nan 0.000 0.519 54 P HA 0.137 nan 4.420 nan 0.000 0.272 54 P C 0.138 177.436 177.300 -0.003 0.000 1.230 54 P CA 0.194 63.289 63.100 -0.007 0.000 0.788 54 P CB 1.007 32.702 31.700 -0.009 0.000 0.949 55 D N -0.021 120.377 120.400 -0.003 0.000 2.224 55 D HA 0.107 4.747 4.640 -0.001 0.000 0.205 55 D C 0.852 177.157 176.300 0.007 0.000 0.965 55 D CA 1.298 55.300 54.000 0.004 0.000 0.852 55 D CB 0.184 40.988 40.800 0.007 0.000 0.947 55 D HN 0.556 nan 8.370 nan 0.000 0.494 56 A N -0.324 122.498 122.820 0.004 0.000 2.540 56 A HA 0.484 4.804 4.320 -0.001 0.000 0.291 56 A C -0.625 176.960 177.584 0.002 0.000 1.083 56 A CA -0.480 51.562 52.037 0.008 0.000 0.650 56 A CB 0.701 19.712 19.000 0.020 0.000 1.292 56 A HN 0.022 nan 8.150 nan 0.000 0.435 57 S N -0.309 115.394 115.700 0.005 0.000 2.603 57 S HA 0.411 4.880 4.470 -0.001 0.000 0.268 57 S C 0.992 175.593 174.600 0.001 0.000 1.317 57 S CA 0.086 58.287 58.200 0.001 0.000 1.012 57 S CB 0.864 64.066 63.200 0.004 0.000 0.926 57 S HN 1.702 nan 8.310 nan 0.000 0.539 58 L N 1.129 122.348 121.223 -0.006 0.000 2.083 58 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 58 L C 2.543 179.417 176.870 0.006 0.000 1.083 58 L CA 2.128 56.962 54.840 -0.010 0.000 0.752 58 L CB -1.094 40.955 42.059 -0.017 0.000 0.899 58 L HN 1.029 nan 8.230 nan 0.000 0.433 59 E N -0.757 119.447 120.200 0.007 0.000 2.058 59 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 59 E C 1.619 178.232 176.600 0.022 0.000 0.997 59 E CA 1.758 58.165 56.400 0.011 0.000 0.801 59 E CB -0.040 29.665 29.700 0.007 0.000 0.746 59 E HN 0.566 nan 8.360 nan 0.000 0.450 60 D N -0.179 120.235 120.400 0.023 0.000 2.149 60 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 60 D C 1.816 178.149 176.300 0.055 0.000 0.972 60 D CA 1.123 55.142 54.000 0.031 0.000 0.835 60 D CB -0.236 40.579 40.800 0.025 0.000 0.966 60 D HN 0.286 nan 8.370 nan 0.000 0.476 61 A N 1.346 124.204 122.820 0.064 0.000 1.933 61 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 61 A C 2.088 179.791 177.584 0.198 0.000 1.175 61 A CA 1.710 53.821 52.037 0.124 0.000 0.628 61 A CB -0.499 18.531 19.000 0.049 0.000 0.814 61 A HN 0.170 nan 8.150 nan 0.000 0.444 62 K N -0.338 120.135 120.400 0.122 0.000 2.063 62 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 62 K C 1.637 178.295 176.600 0.098 0.000 1.048 62 K CA 1.815 58.178 56.287 0.127 0.000 0.928 62 K CB -0.119 32.416 32.500 0.060 0.000 0.713 62 K HN 0.203 nan 8.250 nan 0.000 0.442 63 K N 0.921 121.357 120.400 0.061 0.000 2.360 63 K HA -0.061 4.259 4.320 -0.001 0.000 0.201 63 K C 1.273 177.879 176.600 0.010 0.000 1.046 63 K CA 0.964 57.268 56.287 0.028 0.000 0.945 63 K CB 0.147 32.659 32.500 0.020 0.000 0.750 63 K HN 0.242 nan 8.250 nan 0.000 0.464 64 E N -0.223 119.994 120.200 0.028 0.000 2.474 64 E HA 0.123 4.473 4.350 -0.001 0.000 0.195 64 E C 0.903 177.371 176.600 -0.220 0.000 1.039 64 E CA 0.053 56.428 56.400 -0.043 0.000 0.881 64 E CB 0.258 29.968 29.700 0.017 0.000 0.970 64 E HN 0.246 nan 8.360 nan 0.000 0.486 65 G N 2.901 111.601 108.800 -0.166 0.000 2.588 65 G HA2 0.285 4.245 3.960 -0.001 0.000 0.278 65 G HA3 0.285 4.245 3.960 -0.001 0.000 0.278 65 G C -1.946 172.807 174.900 -0.246 0.000 1.307 65 G CA -0.671 44.213 45.100 -0.360 0.000 1.016 65 G HN -0.001 nan 8.290 nan 0.000 0.503 66 P HA 0.355 nan 4.420 nan 0.000 0.278 66 P C -1.512 175.602 177.300 -0.311 0.000 1.266 66 P CA -0.331 62.686 63.100 -0.138 0.000 0.807 66 P CB 0.943 32.622 31.700 -0.034 0.000 1.094 67 Y N -1.080 119.215 120.300 -0.008 0.000 2.528 67 Y HA 0.198 4.748 4.550 -0.001 0.000 0.335 67 Y C 1.739 177.633 175.900 -0.010 0.000 1.093 67 Y CA -0.366 57.729 58.100 -0.009 0.000 1.134 67 Y CB 0.806 39.261 38.460 -0.009 0.000 1.253 67 Y HN 0.290 nan 8.280 nan 0.000 0.478 68 D N 0.268 120.750 120.400 0.136 0.000 2.312 68 D HA -0.009 4.630 4.640 -0.001 0.000 0.211 68 D C -0.425 175.914 176.300 0.064 0.000 0.964 68 D CA 1.143 55.185 54.000 0.069 0.000 0.877 68 D CB 0.732 41.556 40.800 0.040 0.000 0.924 68 D HN 0.167 nan 8.370 nan 0.000 0.515 69 V N 0.469 120.436 119.914 0.089 0.000 3.000 69 V HA 0.238 4.357 4.120 -0.001 0.000 0.300 69 V C -1.596 174.514 176.094 0.027 0.000 1.251 69 V CA -0.706 61.618 62.300 0.039 0.000 0.972 69 V CB 2.553 34.370 31.823 -0.009 0.000 1.065 69 V HN -0.279 nan 8.190 nan 0.000 0.431 70 V N 6.670 126.591 119.914 0.012 0.000 2.384 70 V HA 0.571 4.691 4.120 -0.001 0.000 0.287 70 V C -0.301 175.793 176.094 -0.000 0.000 1.020 70 V CA -0.514 61.772 62.300 -0.024 0.000 0.850 70 V CB 1.798 33.618 31.823 -0.005 0.000 0.987 70 V HN 0.669 nan 8.190 nan 0.000 0.436 71 V N 6.664 126.571 119.914 -0.012 0.000 2.398 71 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 71 V C -0.220 175.912 176.094 0.063 0.000 1.026 71 V CA -0.524 61.809 62.300 0.055 0.000 0.868 71 V CB 1.705 33.554 31.823 0.044 0.000 0.982 71 V HN 0.635 nan 8.190 nan 0.000 0.443 72 L N 7.176 128.462 121.223 0.106 0.000 2.295 72 L HA 0.469 4.808 4.340 -0.001 0.000 0.281 72 L C -2.505 174.389 176.870 0.040 0.000 1.018 72 L CA -1.623 53.253 54.840 0.059 0.000 0.841 72 L CB 1.764 43.855 42.059 0.053 0.000 1.218 72 L HN 0.410 nan 8.230 nan 0.000 0.424 73 P HA 0.167 nan 4.420 nan 0.000 0.273 73 P C 0.168 177.438 177.300 -0.051 0.000 1.250 73 P CA -0.195 62.894 63.100 -0.019 0.000 0.793 73 P CB 0.850 32.544 31.700 -0.010 0.000 1.011 74 G N -1.190 107.562 108.800 -0.079 0.000 2.695 74 G HA2 0.567 4.526 3.960 -0.001 0.000 0.213 74 G HA3 0.567 4.526 3.960 -0.001 0.000 0.213 74 G C -0.214 174.649 174.900 -0.060 0.000 1.406 74 G CA -0.541 44.514 45.100 -0.076 0.000 1.049 74 G HN 0.820 nan 8.290 nan 0.000 0.573 75 G N -1.098 107.659 108.800 -0.070 0.000 3.338 75 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.686 75 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.686 75 G C 0.425 175.288 174.900 -0.061 0.000 1.053 75 G CA 0.243 45.302 45.100 -0.067 0.000 0.852 75 G HN 0.557 nan 8.290 nan 0.000 0.545 76 N N 0.614 119.272 118.700 -0.070 0.000 2.043 76 N HA -0.127 4.613 4.740 -0.001 0.000 0.193 76 N C 2.522 178.009 175.510 -0.038 0.000 1.037 76 N CA 1.765 54.781 53.050 -0.056 0.000 0.851 76 N CB -0.193 38.257 38.487 -0.062 0.000 1.027 76 N HN 0.492 nan 8.380 nan 0.000 0.422 77 L N 0.693 121.895 121.223 -0.034 0.000 2.093 77 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 77 L C 2.447 179.306 176.870 -0.018 0.000 1.085 77 L CA 1.417 56.243 54.840 -0.024 0.000 0.755 77 L CB -1.221 40.825 42.059 -0.022 0.000 0.904 77 L HN 0.184 nan 8.230 nan 0.000 0.435 78 G N -1.018 107.768 108.800 -0.022 0.000 2.418 78 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 78 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 78 G C 1.719 176.613 174.900 -0.010 0.000 1.158 78 G CA 0.788 45.879 45.100 -0.016 0.000 0.771 78 G HN 0.477 nan 8.290 nan 0.000 0.545 79 A N 0.122 122.932 122.820 -0.017 0.000 1.930 79 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 79 A C 2.298 179.878 177.584 -0.006 0.000 1.175 79 A CA 2.211 54.241 52.037 -0.011 0.000 0.627 79 A CB -0.402 18.585 19.000 -0.022 0.000 0.815 79 A HN 0.415 nan 8.150 nan 0.000 0.443 80 Q N 0.574 120.367 119.800 -0.011 0.000 2.084 80 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 80 Q C 1.763 177.765 176.000 0.003 0.000 0.978 80 Q CA 2.045 57.842 55.803 -0.010 0.000 0.844 80 Q CB -0.340 28.391 28.738 -0.012 0.000 0.898 80 Q HN 0.647 nan 8.270 nan 0.000 0.426 81 N N -0.319 118.386 118.700 0.007 0.000 2.166 81 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 81 N C 1.662 177.197 175.510 0.041 0.000 1.019 81 N CA 1.154 54.215 53.050 0.018 0.000 0.856 81 N CB -0.149 38.344 38.487 0.011 0.000 0.993 81 N HN 0.316 nan 8.380 nan 0.000 0.426 82 L N 0.440 121.691 121.223 0.045 0.000 2.056 82 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 82 L C 2.183 179.157 176.870 0.173 0.000 1.078 82 L CA 0.782 55.676 54.840 0.090 0.000 0.749 82 L CB -0.362 41.740 42.059 0.071 0.000 0.901 82 L HN 0.051 nan 8.230 nan 0.000 0.433 83 S N -0.340 115.396 115.700 0.060 0.000 2.419 83 S HA -0.157 4.313 4.470 -0.001 0.000 0.233 83 S C 1.621 176.197 174.600 -0.040 0.000 1.016 83 S CA 1.150 59.297 58.200 -0.087 0.000 0.974 83 S CB -0.165 62.969 63.200 -0.109 0.000 0.786 83 S HN 0.486 nan 8.310 nan 0.000 0.492 84 E N 0.816 121.048 120.200 0.052 0.000 2.474 84 E HA 0.126 4.476 4.350 -0.001 0.000 0.194 84 E C 0.338 177.008 176.600 0.117 0.000 1.041 84 E CA -0.155 56.286 56.400 0.068 0.000 0.874 84 E CB 0.277 29.998 29.700 0.035 0.000 0.914 84 E HN 0.163 nan 8.360 nan 0.000 0.498 85 S N 0.384 116.180 115.700 0.159 0.000 2.474 85 S HA 0.323 4.792 4.470 -0.001 0.000 0.276 85 S C 0.999 175.639 174.600 0.066 0.000 1.227 85 S CA -0.162 58.098 58.200 0.100 0.000 1.050 85 S CB 1.160 64.398 63.200 0.064 0.000 0.939 85 S HN 0.256 nan 8.310 nan 0.000 0.490 86 A N 5.353 128.190 122.820 0.029 0.000 1.969 86 A HA 0.160 4.480 4.320 -0.001 0.000 0.218 86 A C 2.308 179.848 177.584 -0.074 0.000 1.169 86 A CA 1.534 53.562 52.037 -0.016 0.000 0.635 86 A CB -1.090 17.911 19.000 0.002 0.000 0.810 86 A HN 1.128 nan 8.150 nan 0.000 0.445 87 A N -0.473 122.316 122.820 -0.052 0.000 1.902 87 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 87 A C 2.199 179.723 177.584 -0.099 0.000 1.181 87 A CA 1.748 53.751 52.037 -0.057 0.000 0.623 87 A CB -0.862 18.120 19.000 -0.029 0.000 0.818 87 A HN 0.365 nan 8.150 nan 0.000 0.443 88 V N 0.304 120.143 119.914 -0.124 0.000 2.358 88 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 88 V C 2.525 178.393 176.094 -0.377 0.000 1.047 88 V CA 2.326 64.523 62.300 -0.171 0.000 1.035 88 V CB -0.647 31.134 31.823 -0.070 0.000 0.658 88 V HN 0.692 nan 8.190 nan 0.000 0.452 89 K N 0.227 120.218 120.400 -0.681 0.000 2.063 89 K HA -0.282 4.037 4.320 -0.001 0.000 0.208 89 K C 2.237 178.669 176.600 -0.281 0.000 1.048 89 K CA 2.180 58.017 56.287 -0.750 0.000 0.928 89 K CB -0.164 32.016 32.500 -0.533 0.000 0.713 89 K HN 0.598 nan 8.250 nan 0.000 0.442 90 E N 0.521 120.612 120.200 -0.182 0.000 2.077 90 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 90 E C 2.024 178.582 176.600 -0.070 0.000 0.989 90 E CA 1.346 57.689 56.400 -0.095 0.000 0.800 90 E CB -0.075 29.587 29.700 -0.064 0.000 0.746 90 E HN 0.381 nan 8.360 nan 0.000 0.452 91 I N 0.836 121.363 120.570 -0.073 0.000 2.226 91 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 91 I C 2.373 178.474 176.117 -0.026 0.000 1.100 91 I CA 0.877 62.158 61.300 -0.032 0.000 1.374 91 I CB -0.169 37.813 38.000 -0.030 0.000 1.057 91 I HN 0.222 nan 8.210 nan 0.000 0.413 92 L N 0.137 121.328 121.223 -0.054 0.000 2.093 92 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 92 L C 2.632 179.493 176.870 -0.014 0.000 1.085 92 L CA 1.020 55.848 54.840 -0.019 0.000 0.755 92 L CB -0.623 41.431 42.059 -0.007 0.000 0.904 92 L HN 0.158 nan 8.230 nan 0.000 0.435 93 K N 0.321 120.698 120.400 -0.040 0.000 2.026 93 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 93 K C 1.921 178.510 176.600 -0.018 0.000 1.048 93 K CA 1.446 57.714 56.287 -0.033 0.000 0.929 93 K CB -0.260 32.212 32.500 -0.047 0.000 0.713 93 K HN 0.387 nan 8.250 nan 0.000 0.439 94 E N 0.962 121.153 120.200 -0.015 0.000 2.051 94 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 94 E C 2.137 178.742 176.600 0.009 0.000 0.991 94 E CA 1.342 57.741 56.400 -0.003 0.000 0.799 94 E CB 0.066 29.768 29.700 0.003 0.000 0.748 94 E HN 0.137 nan 8.360 nan 0.000 0.449 95 Q N 1.047 120.858 119.800 0.018 0.000 2.084 95 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 95 Q C 1.883 177.897 176.000 0.024 0.000 0.978 95 Q CA 2.154 57.975 55.803 0.031 0.000 0.844 95 Q CB -0.149 28.614 28.738 0.041 0.000 0.898 95 Q HN 0.412 nan 8.270 nan 0.000 0.426 96 E N -0.744 119.467 120.200 0.018 0.000 2.072 96 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 96 E C 1.478 178.083 176.600 0.010 0.000 0.985 96 E CA 1.195 57.606 56.400 0.018 0.000 0.801 96 E CB -0.076 29.631 29.700 0.012 0.000 0.750 96 E HN 0.422 nan 8.360 nan 0.000 0.452 97 N N 0.929 119.630 118.700 0.002 0.000 2.166 97 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 97 N C 1.724 177.235 175.510 0.002 0.000 1.019 97 N CA 1.449 54.498 53.050 -0.002 0.000 0.856 97 N CB -0.315 38.168 38.487 -0.007 0.000 0.993 97 N HN 0.380 nan 8.380 nan 0.000 0.426 98 R N 1.207 121.711 120.500 0.006 0.000 2.320 98 R HA 0.181 4.521 4.340 -0.001 0.000 0.211 98 R C -0.208 176.098 176.300 0.009 0.000 0.931 98 R CA 0.021 56.125 56.100 0.006 0.000 1.071 98 R CB -0.128 30.176 30.300 0.006 0.000 1.025 98 R HN -0.092 nan 8.270 nan 0.000 0.495 99 K N 0.215 120.623 120.400 0.013 0.000 3.162 99 K HA -0.132 4.187 4.320 -0.001 0.000 0.268 99 K C -0.108 176.504 176.600 0.019 0.000 1.062 99 K CA 0.558 56.855 56.287 0.017 0.000 0.769 99 K CB -1.628 30.880 32.500 0.013 0.000 1.274 99 K HN 0.635 nan 8.250 nan 0.000 0.478 100 G N 0.445 109.260 108.800 0.024 0.000 2.434 100 G HA2 0.561 4.520 3.960 -0.001 0.000 0.330 100 G HA3 0.561 4.520 3.960 -0.001 0.000 0.330 100 G C -0.518 174.401 174.900 0.033 0.000 1.155 100 G CA -0.914 44.203 45.100 0.029 0.000 0.917 100 G HN 0.141 nan 8.290 nan 0.000 0.493 101 L N 0.748 121.989 121.223 0.029 0.000 2.453 101 L HA 0.491 4.831 4.340 -0.001 0.000 0.272 101 L C -0.222 176.668 176.870 0.034 0.000 1.182 101 L CA 0.165 55.021 54.840 0.027 0.000 0.858 101 L CB 0.349 42.414 42.059 0.010 0.000 1.120 101 L HN 0.334 nan 8.230 nan 0.000 0.474 102 I N 5.022 125.618 120.570 0.044 0.000 2.466 102 I HA 0.596 4.766 4.170 -0.001 0.000 0.289 102 I C -0.535 175.628 176.117 0.077 0.000 1.026 102 I CA -0.617 60.717 61.300 0.057 0.000 1.078 102 I CB 1.778 39.819 38.000 0.068 0.000 1.249 102 I HN 0.764 nan 8.210 nan 0.000 0.429 103 A N 5.226 128.106 122.820 0.100 0.000 2.330 103 A HA 0.945 5.265 4.320 -0.001 0.000 0.313 103 A C -0.848 176.939 177.584 0.338 0.000 1.124 103 A CA -0.464 51.699 52.037 0.209 0.000 0.774 103 A CB 1.498 20.520 19.000 0.037 0.000 1.198 103 A HN 0.793 nan 8.150 nan 0.000 0.465 104 A N 2.244 125.252 122.820 0.312 0.000 2.449 104 A HA 0.805 5.124 4.320 -0.001 0.000 0.302 104 A C -0.969 176.492 177.584 -0.205 0.000 1.048 104 A CA -0.373 51.719 52.037 0.090 0.000 0.708 104 A CB 1.017 20.038 19.000 0.034 0.000 1.274 104 A HN 1.408 nan 8.150 nan 0.000 0.410 105 I N 1.437 121.759 120.570 -0.413 0.000 2.785 105 I HA 0.558 4.728 4.170 -0.001 0.000 0.302 105 I C 0.735 176.686 176.117 -0.277 0.000 1.069 105 I CA -0.022 60.922 61.300 -0.593 0.000 1.045 105 I CB 1.654 38.962 38.000 -1.153 0.000 1.236 105 I HN 1.401 nan 8.210 nan 0.000 0.429 106 C N 3.922 123.111 119.300 -0.186 0.000 1.440 106 C HA -0.329 4.131 4.460 -0.001 0.000 0.081 106 C C 2.127 177.108 174.990 -0.013 0.000 0.614 106 C CA 1.146 60.139 59.018 -0.042 0.000 0.721 106 C CB -1.703 26.001 27.740 -0.061 0.000 3.213 106 C HN 1.082 nan 8.230 nan 0.000 1.086 107 A N 0.844 123.642 122.820 -0.036 0.000 2.178 107 A HA 0.415 4.735 4.320 -0.001 0.000 0.211 107 A C 2.174 179.736 177.584 -0.037 0.000 1.157 107 A CA 1.996 54.016 52.037 -0.029 0.000 0.780 107 A CB -0.996 17.977 19.000 -0.046 0.000 0.828 107 A HN 2.072 nan 8.150 nan 0.000 0.476 108 G N 1.295 110.062 108.800 -0.055 0.000 2.505 108 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 108 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 108 G C -0.323 174.559 174.900 -0.029 0.000 1.145 108 G CA 1.375 46.450 45.100 -0.042 0.000 0.761 108 G HN 0.498 nan 8.290 nan 0.000 0.571 109 P HA -0.069 nan 4.420 nan 0.000 0.221 109 P C 2.164 179.428 177.300 -0.060 0.000 1.145 109 P CA 1.859 64.919 63.100 -0.067 0.000 0.795 109 P CB -0.292 31.342 31.700 -0.110 0.000 0.775 110 T N -3.529 111.005 114.554 -0.034 0.000 3.007 110 T HA -0.032 4.318 4.350 -0.001 0.000 0.270 110 T C 1.782 176.479 174.700 -0.004 0.000 1.107 110 T CA 1.015 63.108 62.100 -0.012 0.000 1.118 110 T CB -0.890 67.973 68.868 -0.007 0.000 0.889 110 T HN 0.004 nan 8.240 nan 0.000 0.506 111 A N 1.413 124.232 122.820 -0.001 0.000 2.014 111 A HA 0.286 4.606 4.320 -0.001 0.000 0.218 111 A C 2.345 179.958 177.584 0.049 0.000 1.163 111 A CA 0.737 52.770 52.037 -0.006 0.000 0.652 111 A CB -0.663 18.378 19.000 0.068 0.000 0.808 111 A HN 0.558 nan 8.150 nan 0.000 0.449 112 L N -1.010 120.273 121.223 0.100 0.000 2.093 112 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 112 L C 2.525 179.582 176.870 0.313 0.000 1.085 112 L CA 1.029 55.985 54.840 0.193 0.000 0.755 112 L CB -0.575 41.577 42.059 0.155 0.000 0.904 112 L HN 0.463 nan 8.230 nan 0.000 0.435 113 L N 0.523 121.929 121.223 0.306 0.000 2.027 113 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 113 L C 2.670 179.686 176.870 0.243 0.000 1.074 113 L CA 1.993 57.111 54.840 0.465 0.000 0.745 113 L CB -0.753 41.512 42.059 0.344 0.000 0.898 113 L HN 0.122 nan 8.230 nan 0.000 0.433 114 A N -1.385 121.447 122.820 0.020 0.000 1.940 114 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 114 A C 1.740 179.195 177.584 -0.215 0.000 1.176 114 A CA 1.825 53.764 52.037 -0.164 0.000 0.631 114 A CB -0.875 17.901 19.000 -0.374 0.000 0.814 114 A HN 0.716 nan 8.150 nan 0.000 0.446 115 H N -0.436 118.675 119.070 0.067 0.000 2.505 115 H HA 0.217 4.772 4.556 -0.000 0.000 0.289 115 H C -0.341 174.943 175.328 -0.074 0.000 1.052 115 H CA 0.294 56.345 56.048 0.005 0.000 1.156 115 H CB -0.275 29.493 29.762 0.009 0.000 1.507 115 H HN 0.657 nan 8.280 nan 0.000 0.548 116 E N 0.937 121.114 120.200 -0.037 0.000 2.228 116 E HA -0.170 4.179 4.350 -0.001 0.000 0.213 116 E C -0.463 175.824 176.600 -0.521 0.000 1.282 116 E CA 0.171 56.238 56.400 -0.556 0.000 0.707 116 E CB -1.077 28.248 29.700 -0.626 0.000 1.150 116 E HN 0.324 nan 8.360 nan 0.000 0.362 117 I N 0.387 120.909 120.570 -0.081 0.000 2.359 117 I HA 0.234 4.404 4.170 -0.001 0.000 0.294 117 I C 1.623 177.875 176.117 0.225 0.000 0.987 117 I CA 0.694 62.017 61.300 0.039 0.000 1.225 117 I CB 0.931 39.010 38.000 0.132 0.000 1.366 117 I HN 0.393 nan 8.210 nan 0.000 0.466 118 G N 5.851 114.736 108.800 0.142 0.000 2.283 118 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.280 118 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.280 118 G C 0.330 175.446 174.900 0.360 0.000 1.029 118 G CA -0.188 45.061 45.100 0.249 0.000 0.840 118 G HN 0.566 nan 8.290 nan 0.000 0.505 119 F N -0.333 119.568 119.950 -0.082 0.000 2.602 119 F HA 0.280 4.806 4.527 -0.001 0.000 0.367 119 F C 1.814 177.532 175.800 -0.137 0.000 1.126 119 F CA 1.066 58.864 58.000 -0.336 0.000 1.321 119 F CB 0.772 39.603 39.000 -0.282 0.000 1.094 119 F HN 0.578 nan 8.300 nan 0.000 0.594 120 G N 1.828 110.627 108.800 -0.001 0.000 2.213 120 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.236 120 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.236 120 G C 0.041 175.015 174.900 0.123 0.000 0.991 120 G CA -0.074 45.063 45.100 0.061 0.000 0.629 120 G HN 0.603 nan 8.290 nan 0.000 0.517 121 S N 0.437 116.271 115.700 0.223 0.000 2.592 121 S HA 0.478 4.947 4.470 -0.001 0.000 0.271 121 S C 0.342 175.080 174.600 0.231 0.000 1.326 121 S CA -0.050 58.290 58.200 0.233 0.000 1.024 121 S CB 1.652 65.020 63.200 0.280 0.000 0.921 121 S HN 0.552 nan 8.310 nan 0.000 0.527 122 K N 1.910 122.387 120.400 0.129 0.000 2.258 122 K HA 0.478 4.797 4.320 -0.001 0.000 0.284 122 K C -0.581 176.036 176.600 0.029 0.000 1.051 122 K CA -0.452 55.880 56.287 0.075 0.000 0.923 122 K CB 0.324 32.845 32.500 0.034 0.000 1.046 122 K HN 0.484 nan 8.250 nan 0.000 0.474 123 V N -0.369 119.522 119.914 -0.037 0.000 3.159 123 V HA 0.681 4.801 4.120 -0.001 0.000 0.308 123 V C -0.811 175.078 176.094 -0.343 0.000 1.190 123 V CA -0.748 61.469 62.300 -0.139 0.000 1.037 123 V CB 1.728 33.442 31.823 -0.183 0.000 1.060 123 V HN 0.789 nan 8.190 nan 0.000 0.437 124 T N 0.923 115.276 114.554 -0.334 0.000 2.901 124 T HA 0.925 5.274 4.350 -0.001 0.000 0.293 124 T C -0.374 174.197 174.700 -0.217 0.000 1.084 124 T CA 0.506 62.302 62.100 -0.508 0.000 1.008 124 T CB 1.838 70.487 68.868 -0.366 0.000 1.170 124 T HN 1.868 nan 8.240 nan 0.000 0.509 125 T N -0.619 113.893 114.554 -0.070 0.000 2.671 125 T HA 0.424 4.773 4.350 -0.001 0.000 0.300 125 T C -0.824 173.931 174.700 0.093 0.000 1.238 125 T CA -0.815 61.318 62.100 0.054 0.000 1.020 125 T CB 0.703 69.665 68.868 0.158 0.000 1.503 125 T HN 0.736 nan 8.240 nan 0.000 0.497 126 H N 1.244 120.324 119.070 0.017 0.000 2.790 126 H HA 0.227 4.783 4.556 -0.001 0.000 0.358 126 H C -1.910 173.454 175.328 0.060 0.000 1.103 126 H CA -1.134 54.923 56.048 0.015 0.000 1.426 126 H CB 1.385 31.138 29.762 -0.016 0.000 1.424 126 H HN 0.285 nan 8.280 nan 0.000 0.599 127 P HA -0.161 nan 4.420 nan 0.000 0.217 127 P C 1.575 178.938 177.300 0.105 0.000 1.151 127 P CA 1.340 64.427 63.100 -0.022 0.000 0.849 127 P CB 0.155 31.779 31.700 -0.127 0.000 0.787 128 L N -2.166 119.261 121.223 0.340 0.000 2.552 128 L HA 0.020 4.359 4.340 -0.001 0.000 0.227 128 L C 1.965 178.887 176.870 0.087 0.000 1.146 128 L CA 0.748 55.696 54.840 0.180 0.000 0.858 128 L CB -0.622 41.524 42.059 0.145 0.000 0.969 128 L HN -0.036 nan 8.230 nan 0.000 0.451 129 A N -0.626 122.263 122.820 0.114 0.000 2.348 129 A HA 0.003 4.323 4.320 -0.001 0.000 0.224 129 A C 2.189 179.783 177.584 0.016 0.000 1.227 129 A CA -0.047 52.020 52.037 0.051 0.000 0.885 129 A CB -0.020 19.019 19.000 0.065 0.000 0.933 129 A HN 0.221 nan 8.150 nan 0.000 0.506 130 K N 0.684 121.061 120.400 -0.037 0.000 2.009 130 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 130 K C 1.035 177.513 176.600 -0.202 0.000 1.049 130 K CA 2.041 58.184 56.287 -0.241 0.000 0.929 130 K CB -0.198 31.961 32.500 -0.568 0.000 0.714 130 K HN 0.311 nan 8.250 nan 0.000 0.440 131 D N 0.588 120.902 120.400 -0.144 0.000 2.123 131 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 131 D C 1.804 178.073 176.300 -0.052 0.000 0.992 131 D CA 1.197 55.137 54.000 -0.100 0.000 0.833 131 D CB -0.111 40.646 40.800 -0.073 0.000 0.954 131 D HN 0.347 nan 8.370 nan 0.000 0.455 132 K N -0.041 120.341 120.400 -0.030 0.000 2.026 132 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 132 K C 2.057 178.669 176.600 0.020 0.000 1.048 132 K CA 0.978 57.263 56.287 -0.004 0.000 0.929 132 K CB -0.126 32.373 32.500 -0.002 0.000 0.713 132 K HN -0.050 nan 8.250 nan 0.000 0.439 133 M N 0.428 120.039 119.600 0.018 0.000 2.159 133 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 133 M C 1.436 177.800 176.300 0.108 0.000 1.063 133 M CA 1.450 56.779 55.300 0.048 0.000 1.110 133 M CB 0.074 32.697 32.600 0.039 0.000 1.374 133 M HN 0.150 nan 8.290 nan 0.000 0.411 134 M N -0.418 119.208 119.600 0.043 0.000 2.561 134 M HA 0.126 4.606 4.480 -0.001 0.000 0.238 134 M C 0.195 176.493 176.300 -0.003 0.000 1.131 134 M CA 0.066 55.388 55.300 0.036 0.000 1.046 134 M CB -1.878 30.695 32.600 -0.045 0.000 1.532 134 M HN 0.342 nan 8.290 nan 0.000 0.497 135 N N 1.045 119.754 118.700 0.016 0.000 2.423 135 N HA 0.177 4.917 4.740 -0.001 0.000 0.275 135 N C 1.100 176.599 175.510 -0.018 0.000 1.283 135 N CA 0.848 53.898 53.050 0.001 0.000 0.932 135 N CB 0.258 38.762 38.487 0.029 0.000 1.185 135 N HN 0.497 nan 8.380 nan 0.000 0.483 136 G N 2.305 111.032 108.800 -0.121 0.000 2.213 136 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.226 136 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.226 136 G C 0.690 175.246 174.900 -0.572 0.000 0.992 136 G CA -0.102 44.806 45.100 -0.321 0.000 0.632 136 G HN 1.309 nan 8.290 nan 0.000 0.511 137 G N -0.254 108.337 108.800 -0.349 0.000 2.249 137 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 137 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 137 G C 0.644 175.301 174.900 -0.405 0.000 1.036 137 G CA 1.256 46.185 45.100 -0.284 0.000 0.824 137 G HN 0.979 nan 8.290 nan 0.000 0.504 138 H N -1.765 117.081 119.070 -0.373 0.000 2.547 138 H HA 0.184 4.740 4.556 -0.001 0.000 0.272 138 H C 0.693 175.559 175.328 -0.770 0.000 0.989 138 H CA 1.155 56.729 56.048 -0.791 0.000 1.214 138 H CB 0.310 29.026 29.762 -1.744 0.000 1.389 138 H HN 0.646 nan 8.280 nan 0.000 0.577 139 Y N -0.719 119.526 120.300 -0.091 0.000 2.634 139 Y HA 0.334 4.883 4.550 -0.001 0.000 0.340 139 Y C 0.328 176.241 175.900 0.021 0.000 1.058 139 Y CA -1.005 57.095 58.100 0.000 0.000 1.081 139 Y CB 1.409 39.895 38.460 0.044 0.000 1.295 139 Y HN -0.321 nan 8.280 nan 0.000 0.487 140 T N 1.121 115.809 114.554 0.223 0.000 2.771 140 T HA 0.251 4.600 4.350 -0.001 0.000 0.281 140 T C -1.296 173.506 174.700 0.169 0.000 0.982 140 T CA -0.498 61.693 62.100 0.151 0.000 0.978 140 T CB 0.144 69.068 68.868 0.094 0.000 0.930 140 T HN 0.368 nan 8.240 nan 0.000 0.447 141 Y N 2.356 122.680 120.300 0.040 0.000 2.304 141 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 141 Y C 0.621 176.527 175.900 0.010 0.000 1.209 141 Y CA 0.179 58.290 58.100 0.018 0.000 1.299 141 Y CB 0.943 39.405 38.460 0.004 0.000 1.249 141 Y HN 0.589 nan 8.280 nan 0.000 0.519 142 S N 2.885 118.236 115.700 -0.583 0.000 2.548 142 S HA 0.376 4.846 4.470 -0.001 0.000 0.286 142 S C -0.382 173.960 174.600 -0.429 0.000 1.098 142 S CA -0.677 57.319 58.200 -0.340 0.000 0.930 142 S CB 1.239 64.297 63.200 -0.237 0.000 1.070 142 S HN 0.808 nan 8.310 nan 0.000 0.480 143 E N 1.558 121.669 120.200 -0.149 0.000 2.501 143 E HA 0.164 4.513 4.350 -0.001 0.000 0.201 143 E C -0.339 176.216 176.600 -0.076 0.000 1.016 143 E CA -0.306 56.048 56.400 -0.076 0.000 0.920 143 E CB 0.212 29.923 29.700 0.018 0.000 1.023 143 E HN 0.494 nan 8.360 nan 0.000 0.474 144 N N 1.483 120.128 118.700 -0.091 0.000 2.492 144 N HA 0.028 4.767 4.740 -0.001 0.000 0.260 144 N C 0.946 176.421 175.510 -0.058 0.000 1.215 144 N CA 0.258 53.274 53.050 -0.057 0.000 0.923 144 N CB 0.764 39.223 38.487 -0.047 0.000 1.092 144 N HN 0.130 nan 8.380 nan 0.000 0.448 145 R N 0.450 120.933 120.500 -0.028 0.000 2.127 145 R HA -0.013 4.327 4.340 -0.001 0.000 0.238 145 R C 0.058 176.357 176.300 -0.002 0.000 1.134 145 R CA 0.877 56.966 56.100 -0.017 0.000 0.975 145 R CB 0.145 30.449 30.300 0.006 0.000 0.865 145 R HN 0.272 nan 8.270 nan 0.000 0.447 146 V N 0.751 120.674 119.914 0.014 0.000 2.638 146 V HA 0.219 4.338 4.120 -0.001 0.000 0.306 146 V C -1.092 175.013 176.094 0.018 0.000 1.052 146 V CA -0.901 61.429 62.300 0.050 0.000 0.885 146 V CB 2.090 33.968 31.823 0.092 0.000 0.999 146 V HN -0.002 nan 8.190 nan 0.000 0.424 147 E N 3.625 123.833 120.200 0.013 0.000 2.222 147 E HA 0.588 4.938 4.350 -0.001 0.000 0.267 147 E C -0.990 175.624 176.600 0.022 0.000 0.884 147 E CA -0.642 55.753 56.400 -0.008 0.000 0.764 147 E CB 1.842 31.505 29.700 -0.062 0.000 1.169 147 E HN 0.592 nan 8.360 nan 0.000 0.413 148 K N 3.578 123.990 120.400 0.021 0.000 2.579 148 K HA 0.296 4.616 4.320 -0.001 0.000 0.250 148 K C -1.595 175.022 176.600 0.028 0.000 0.952 148 K CA -0.625 55.681 56.287 0.030 0.000 0.857 148 K CB 0.991 33.507 32.500 0.026 0.000 1.123 148 K HN 0.416 nan 8.250 nan 0.000 0.433 149 D N 3.948 124.372 120.400 0.039 0.000 2.462 149 D HA 0.316 4.956 4.640 -0.001 0.000 0.249 149 D C 0.694 177.024 176.300 0.050 0.000 1.117 149 D CA 0.855 54.882 54.000 0.045 0.000 0.900 149 D CB 0.937 41.774 40.800 0.061 0.000 1.039 149 D HN 0.861 nan 8.370 nan 0.000 0.516 150 G N 3.269 112.093 108.800 0.038 0.000 2.596 150 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.304 150 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.304 150 G C 0.883 175.806 174.900 0.037 0.000 1.189 150 G CA 0.402 45.524 45.100 0.036 0.000 0.986 150 G HN 0.523 nan 8.290 nan 0.000 0.548 151 L N 1.054 122.303 121.223 0.043 0.000 2.612 151 L HA 0.350 4.690 4.340 -0.001 0.000 0.230 151 L C 0.323 177.226 176.870 0.055 0.000 1.140 151 L CA -0.086 54.779 54.840 0.042 0.000 0.896 151 L CB -0.038 42.044 42.059 0.039 0.000 1.065 151 L HN 0.232 nan 8.230 nan 0.000 0.447 152 I N 1.477 122.087 120.570 0.067 0.000 2.359 152 I HA 0.266 4.435 4.170 -0.001 0.000 0.284 152 I C -0.492 175.669 176.117 0.072 0.000 1.018 152 I CA -0.211 61.137 61.300 0.081 0.000 1.173 152 I CB 1.810 39.876 38.000 0.109 0.000 1.326 152 I HN -0.011 nan 8.210 nan 0.000 0.462 153 L N 7.930 129.203 121.223 0.085 0.000 2.305 153 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 153 L C -0.012 176.971 176.870 0.188 0.000 1.013 153 L CA -0.062 54.843 54.840 0.108 0.000 0.819 153 L CB 1.504 43.608 42.059 0.075 0.000 1.227 153 L HN 0.739 nan 8.230 nan 0.000 0.417 154 T N 0.478 115.114 114.554 0.137 0.000 2.916 154 T HA 0.723 5.073 4.350 -0.001 0.000 0.292 154 T C -0.527 174.199 174.700 0.042 0.000 1.064 154 T CA -0.711 61.435 62.100 0.077 0.000 1.011 154 T CB 2.024 70.869 68.868 -0.039 0.000 1.152 154 T HN 0.493 nan 8.240 nan 0.000 0.510 155 S N -1.393 114.226 115.700 -0.136 0.000 2.671 155 S HA 0.490 4.960 4.470 -0.001 0.000 0.277 155 S C 0.460 174.946 174.600 -0.189 0.000 1.165 155 S CA -0.918 57.187 58.200 -0.159 0.000 0.822 155 S CB 1.718 64.779 63.200 -0.231 0.000 1.150 155 S HN 0.778 nan 8.310 nan 0.000 0.479 156 R N 0.399 120.821 120.500 -0.130 0.000 2.156 156 R HA 0.366 4.706 4.340 -0.001 0.000 0.207 156 R C 1.015 177.293 176.300 -0.037 0.000 1.040 156 R CA 0.569 56.613 56.100 -0.093 0.000 1.013 156 R CB 0.064 30.302 30.300 -0.102 0.000 0.931 156 R HN 0.638 nan 8.270 nan 0.000 0.465 157 G N -0.371 108.406 108.800 -0.039 0.000 2.428 157 G HA2 0.156 4.115 3.960 -0.001 0.000 0.304 157 G HA3 0.156 4.115 3.960 -0.001 0.000 0.304 157 G C -2.562 172.339 174.900 0.002 0.000 1.303 157 G CA -0.869 44.259 45.100 0.047 0.000 0.825 157 G HN -0.321 nan 8.290 nan 0.000 0.484 158 P HA -0.037 nan 4.420 nan 0.000 0.216 158 P C 1.950 179.274 177.300 0.039 0.000 1.153 158 P CA 2.121 65.227 63.100 0.011 0.000 0.858 158 P CB 0.073 31.787 31.700 0.023 0.000 0.789 159 G N -1.454 107.382 108.800 0.059 0.000 2.625 159 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.214 159 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.214 159 G C 1.056 176.013 174.900 0.096 0.000 1.132 159 G CA 1.315 46.465 45.100 0.084 0.000 0.782 159 G HN 0.403 nan 8.290 nan 0.000 0.538 160 T N -3.751 110.843 114.554 0.065 0.000 3.085 160 T HA 0.251 4.601 4.350 -0.001 0.000 0.264 160 T C 2.070 176.837 174.700 0.111 0.000 1.019 160 T CA 0.663 62.811 62.100 0.080 0.000 0.910 160 T CB 0.425 69.309 68.868 0.028 0.000 1.059 160 T HN -0.007 nan 8.240 nan 0.000 0.542 161 S N 1.285 117.026 115.700 0.069 0.000 2.370 161 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 161 S C 1.236 175.867 174.600 0.052 0.000 1.033 161 S CA 1.207 59.430 58.200 0.038 0.000 1.011 161 S CB -0.534 62.601 63.200 -0.108 0.000 0.852 161 S HN 0.567 nan 8.310 nan 0.000 0.457 162 F N 1.674 121.684 119.950 0.101 0.000 2.146 162 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 162 F C 2.462 178.310 175.800 0.079 0.000 1.096 162 F CA 1.097 59.143 58.000 0.076 0.000 1.275 162 F CB -0.388 38.639 39.000 0.046 0.000 1.008 162 F HN 0.206 nan 8.300 nan 0.000 0.480 163 E N -0.359 120.005 120.200 0.273 0.000 2.077 163 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 163 E C 1.965 178.673 176.600 0.180 0.000 0.989 163 E CA 1.482 57.992 56.400 0.182 0.000 0.800 163 E CB -0.429 29.358 29.700 0.145 0.000 0.746 163 E HN 0.386 nan 8.360 nan 0.000 0.452 164 F N 1.593 121.562 119.950 0.032 0.000 2.075 164 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 164 F C 2.196 177.997 175.800 0.001 0.000 1.113 164 F CA 1.550 59.552 58.000 0.004 0.000 1.218 164 F CB -0.550 38.441 39.000 -0.015 0.000 0.984 164 F HN -0.038 nan 8.300 nan 0.000 0.472 165 A N 0.673 123.474 122.820 -0.032 0.000 1.902 165 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 165 A C 2.324 179.844 177.584 -0.107 0.000 1.181 165 A CA 1.851 53.791 52.037 -0.160 0.000 0.623 165 A CB -1.270 17.696 19.000 -0.056 0.000 0.818 165 A HN 0.508 nan 8.150 nan 0.000 0.443 166 L N -0.905 120.317 121.223 -0.002 0.000 2.201 166 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 166 L C 2.997 179.850 176.870 -0.027 0.000 1.105 166 L CA 0.792 55.638 54.840 0.009 0.000 0.775 166 L CB -0.423 41.672 42.059 0.060 0.000 0.913 166 L HN 0.454 nan 8.230 nan 0.000 0.440 167 A N 0.249 123.041 122.820 -0.048 0.000 1.930 167 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 167 A C 2.191 179.711 177.584 -0.107 0.000 1.175 167 A CA 1.212 53.216 52.037 -0.055 0.000 0.627 167 A CB -0.475 18.508 19.000 -0.030 0.000 0.815 167 A HN 0.330 nan 8.150 nan 0.000 0.443 168 I N -0.541 119.908 120.570 -0.202 0.000 2.252 168 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 168 I C 2.323 178.371 176.117 -0.114 0.000 1.102 168 I CA 0.965 62.142 61.300 -0.206 0.000 1.385 168 I CB -0.287 37.517 38.000 -0.327 0.000 1.064 168 I HN 0.137 nan 8.210 nan 0.000 0.414 169 V N 0.842 120.701 119.914 -0.092 0.000 2.343 169 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 169 V C 2.495 178.569 176.094 -0.034 0.000 1.051 169 V CA 2.264 64.534 62.300 -0.050 0.000 1.036 169 V CB -0.645 31.160 31.823 -0.030 0.000 0.654 169 V HN 0.507 nan 8.190 nan 0.000 0.451 170 E N 0.269 120.450 120.200 -0.032 0.000 2.077 170 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 170 E C 2.194 178.781 176.600 -0.020 0.000 0.989 170 E CA 1.323 57.711 56.400 -0.019 0.000 0.800 170 E CB -0.258 29.434 29.700 -0.013 0.000 0.746 170 E HN 0.564 nan 8.360 nan 0.000 0.452 171 A N 0.658 123.459 122.820 -0.031 0.000 1.972 171 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 171 A C 2.087 179.659 177.584 -0.020 0.000 1.169 171 A CA 1.085 53.107 52.037 -0.025 0.000 0.635 171 A CB -0.322 18.657 19.000 -0.034 0.000 0.810 171 A HN 0.317 nan 8.150 nan 0.000 0.446 172 L N -1.627 119.581 121.223 -0.025 0.000 2.286 172 L HA 0.080 4.419 4.340 -0.001 0.000 0.203 172 L C 1.208 178.071 176.870 -0.011 0.000 1.068 172 L CA 0.682 55.513 54.840 -0.016 0.000 0.811 172 L CB -0.272 41.776 42.059 -0.018 0.000 0.989 172 L HN 0.268 nan 8.230 nan 0.000 0.467 173 N N -0.228 118.465 118.700 -0.012 0.000 2.184 173 N HA 0.232 4.972 4.740 -0.001 0.000 0.206 173 N C 0.482 175.988 175.510 -0.006 0.000 1.151 173 N CA 0.795 53.840 53.050 -0.008 0.000 0.878 173 N CB 1.405 39.889 38.487 -0.006 0.000 1.014 173 N HN 0.304 nan 8.380 nan 0.000 0.512 174 G N 1.049 109.844 108.800 -0.007 0.000 2.662 174 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 174 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 174 G C 0.343 175.241 174.900 -0.004 0.000 1.271 174 G CA -0.430 44.667 45.100 -0.005 0.000 0.816 174 G HN 0.110 nan 8.290 nan 0.000 0.608 175 K N 0.169 120.568 120.400 -0.002 0.000 2.057 175 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 175 K C 2.298 178.899 176.600 0.001 0.000 1.049 175 K CA 1.883 58.169 56.287 -0.000 0.000 0.931 175 K CB -0.028 32.472 32.500 0.001 0.000 0.714 175 K HN 0.653 nan 8.250 nan 0.000 0.440 176 E N 0.571 120.772 120.200 0.000 0.000 2.038 176 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 176 E C 2.112 178.713 176.600 0.002 0.000 1.000 176 E CA 1.387 57.788 56.400 0.001 0.000 0.803 176 E CB -0.098 29.602 29.700 0.001 0.000 0.750 176 E HN 0.033 nan 8.360 nan 0.000 0.448 177 V N 1.447 121.361 119.914 0.001 0.000 2.343 177 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 177 V C 2.348 178.444 176.094 0.004 0.000 1.051 177 V CA 1.841 64.142 62.300 0.002 0.000 1.036 177 V CB -0.757 31.066 31.823 0.000 0.000 0.654 177 V HN 0.324 nan 8.190 nan 0.000 0.451 178 A N 0.011 122.832 122.820 0.003 0.000 1.908 178 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 178 A C 2.421 180.011 177.584 0.011 0.000 1.181 178 A CA 2.216 54.257 52.037 0.007 0.000 0.627 178 A CB -0.785 18.218 19.000 0.004 0.000 0.818 178 A HN 0.584 nan 8.150 nan 0.000 0.445 179 A N -0.718 122.106 122.820 0.007 0.000 1.930 179 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 179 A C 2.111 179.698 177.584 0.005 0.000 1.175 179 A CA 1.587 53.627 52.037 0.005 0.000 0.627 179 A CB -0.534 18.468 19.000 0.003 0.000 0.815 179 A HN 0.672 nan 8.150 nan 0.000 0.443 180 Q N -0.550 119.254 119.800 0.006 0.000 2.079 180 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 180 Q C 2.066 178.072 176.000 0.009 0.000 0.974 180 Q CA 1.557 57.364 55.803 0.006 0.000 0.840 180 Q CB -0.325 28.416 28.738 0.005 0.000 0.898 180 Q HN 0.475 nan 8.270 nan 0.000 0.430 181 V N 1.309 121.231 119.914 0.014 0.000 2.453 181 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 181 V C 2.256 178.367 176.094 0.028 0.000 1.048 181 V CA 1.696 64.010 62.300 0.023 0.000 1.049 181 V CB -0.436 31.404 31.823 0.027 0.000 0.672 181 V HN 0.305 nan 8.190 nan 0.000 0.457 182 K N 0.430 120.843 120.400 0.023 0.000 2.026 182 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 182 K C 2.244 178.840 176.600 -0.007 0.000 1.048 182 K CA 1.484 57.780 56.287 0.015 0.000 0.929 182 K CB -0.364 32.142 32.500 0.011 0.000 0.713 182 K HN 0.392 nan 8.250 nan 0.000 0.439 183 A N 2.098 124.915 122.820 -0.006 0.000 1.884 183 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 183 A C -0.419 177.155 177.584 -0.017 0.000 1.197 183 A CA 1.845 53.874 52.037 -0.013 0.000 0.637 183 A CB -1.800 17.195 19.000 -0.007 0.000 0.827 183 A HN 0.471 nan 8.150 nan 0.000 0.450 184 P HA -0.014 nan 4.420 nan 0.000 0.239 184 P C 1.069 178.361 177.300 -0.013 0.000 1.184 184 P CA 0.594 63.690 63.100 -0.007 0.000 0.760 184 P CB -0.130 31.573 31.700 0.005 0.000 0.884 185 L N -0.793 120.414 121.223 -0.027 0.000 2.313 185 L HA -0.012 4.328 4.340 -0.001 0.000 0.214 185 L C 0.820 177.620 176.870 -0.115 0.000 1.119 185 L CA 0.191 54.995 54.840 -0.060 0.000 0.809 185 L CB -0.535 41.473 42.059 -0.085 0.000 0.933 185 L HN -0.264 nan 8.230 nan 0.000 0.449 186 V N 0.026 119.883 119.914 -0.095 0.000 5.925 186 V HA -0.265 3.855 4.120 -0.001 0.000 0.321 186 V C 0.310 176.317 176.094 -0.145 0.000 0.499 186 V CA 0.335 62.578 62.300 -0.095 0.000 0.667 186 V CB -2.479 29.302 31.823 -0.071 0.000 0.336 186 V HN 0.231 nan 8.190 nan 0.000 1.132 187 L N 0.152 121.270 121.223 -0.175 0.000 2.439 187 L HA 0.315 4.654 4.340 -0.001 0.000 0.261 187 L C 1.564 178.363 176.870 -0.119 0.000 1.153 187 L CA 0.373 55.086 54.840 -0.211 0.000 0.808 187 L CB 0.612 42.533 42.059 -0.231 0.000 1.126 187 L HN 0.307 nan 8.230 nan 0.000 0.460 188 K N 0.033 120.373 120.400 -0.099 0.000 2.103 188 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 188 K C -0.334 176.239 176.600 -0.044 0.000 1.052 188 K CA 1.255 57.506 56.287 -0.059 0.000 0.945 188 K CB 0.293 32.766 32.500 -0.045 0.000 0.722 188 K HN 0.729 nan 8.250 nan 0.000 0.443 189 D N 0.000 120.375 120.400 -0.042 0.000 6.856 189 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 189 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 189 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683