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 1epf_1_C DATA FIRST_RESID 0 DATA SEQUENCE VLQVDIVPSQ GEISVGESKF FLcQVAGDAK DKDISWFSPN GEKLSPNQQR DATA SEQUENCE ISVVWNDDDS STLTIYNANI DDAGIYKcVV TAEDGTQSEA TVNVKIFQKL DATA SEQUENCE MFKNAPTPQE FKEGEDAVIV cDVVSSLPPT IIWKHKGRDV ILKKDVRFIV DATA SEQUENCE LSNNYLQIRG IKKTDEGTYR cEGRILARGE INFKDIQVIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.089 176.094 -0.008 0.000 1.182 0 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 0 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 1 L N 3.007 124.224 121.223 -0.010 0.000 2.309 1 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 1 L C 0.073 176.935 176.870 -0.012 0.000 1.036 1 L CA -0.668 54.166 54.840 -0.009 0.000 0.806 1 L CB 1.745 43.799 42.059 -0.008 0.000 1.220 1 L HN 0.751 nan 8.230 nan 0.000 0.429 2 Q N 2.827 122.621 119.800 -0.010 0.000 2.307 2 Q HA 0.323 4.663 4.340 -0.000 0.000 0.261 2 Q C -1.290 174.701 176.000 -0.014 0.000 1.051 2 Q CA 0.017 55.813 55.803 -0.010 0.000 0.911 2 Q CB 0.828 29.562 28.738 -0.006 0.000 1.227 2 Q HN 0.382 nan 8.270 nan 0.000 0.418 3 V N 4.890 124.792 119.914 -0.021 0.000 2.555 3 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 3 V C -0.470 175.610 176.094 -0.022 0.000 1.038 3 V CA -0.761 61.521 62.300 -0.031 0.000 0.887 3 V CB 2.083 33.874 31.823 -0.054 0.000 0.991 3 V HN 0.825 nan 8.190 nan 0.000 0.434 4 D N 3.299 123.692 120.400 -0.012 0.000 2.596 4 D HA 0.602 5.242 4.640 -0.000 0.000 0.234 4 D C -1.074 175.250 176.300 0.040 0.000 1.181 4 D CA -0.333 53.674 54.000 0.012 0.000 0.856 4 D CB 3.248 44.060 40.800 0.021 0.000 1.498 4 D HN 0.300 nan 8.370 nan 0.000 0.446 5 I N 1.168 121.785 120.570 0.079 0.000 2.465 5 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 5 I C -0.724 175.496 176.117 0.172 0.000 1.014 5 I CA -0.844 60.558 61.300 0.169 0.000 1.093 5 I CB 2.237 40.370 38.000 0.221 0.000 1.267 5 I HN -0.055 nan 8.210 nan 0.000 0.431 6 V N 7.431 127.460 119.914 0.191 0.000 2.577 6 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 6 V C -2.212 173.935 176.094 0.088 0.000 1.042 6 V CA -1.615 60.760 62.300 0.124 0.000 0.872 6 V CB 2.001 33.874 31.823 0.084 0.000 0.998 6 V HN 0.574 nan 8.190 nan 0.000 0.423 7 P HA 0.119 nan 4.420 nan 0.000 0.271 7 P C 0.838 178.235 177.300 0.162 0.000 1.218 7 P CA -0.028 63.084 63.100 0.020 0.000 0.780 7 P CB 1.226 32.864 31.700 -0.104 0.000 0.901 8 S N 1.532 117.294 115.700 0.104 0.000 2.402 8 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 8 S C 0.894 175.558 174.600 0.107 0.000 1.021 8 S CA 0.420 58.682 58.200 0.104 0.000 0.974 8 S CB -0.624 62.611 63.200 0.057 0.000 0.800 8 S HN 0.719 nan 8.310 nan 0.000 0.484 9 Q N -0.013 119.850 119.800 0.105 0.000 2.266 9 Q HA 0.683 5.023 4.340 -0.000 0.000 0.261 9 Q C -0.293 175.822 176.000 0.192 0.000 0.985 9 Q CA -0.898 54.963 55.803 0.097 0.000 0.873 9 Q CB 1.612 30.377 28.738 0.045 0.000 1.306 9 Q HN 0.169 nan 8.270 nan 0.000 0.447 10 G N 1.780 110.675 108.800 0.158 0.000 4.766 10 G HA2 0.177 4.137 3.960 -0.000 0.000 0.331 10 G HA3 0.177 4.137 3.960 -0.000 0.000 0.331 10 G C -0.967 174.031 174.900 0.163 0.000 1.473 10 G CA -0.372 44.891 45.100 0.272 0.000 1.076 10 G HN 0.689 nan 8.290 nan 0.000 0.544 11 E N 1.589 121.850 120.200 0.101 0.000 2.227 11 E HA 0.527 4.877 4.350 -0.000 0.000 0.282 11 E C -0.600 176.042 176.600 0.070 0.000 1.015 11 E CA -0.487 55.954 56.400 0.068 0.000 0.823 11 E CB 0.956 30.658 29.700 0.004 0.000 1.081 11 E HN 0.279 nan 8.360 nan 0.000 0.396 12 I N 3.067 123.696 120.570 0.097 0.000 2.512 12 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 12 I C -0.345 175.843 176.117 0.117 0.000 1.069 12 I CA -0.806 60.539 61.300 0.077 0.000 1.056 12 I CB 2.164 40.202 38.000 0.063 0.000 1.229 12 I HN 0.373 nan 8.210 nan 0.000 0.429 13 S N 4.035 119.807 115.700 0.120 0.000 2.564 13 S HA 0.238 4.708 4.470 -0.000 0.000 0.278 13 S C 0.254 174.893 174.600 0.065 0.000 1.333 13 S CA -0.644 57.642 58.200 0.144 0.000 1.048 13 S CB 1.237 64.529 63.200 0.154 0.000 0.900 13 S HN 0.336 nan 8.310 nan 0.000 0.505 14 V N 3.154 123.083 119.914 0.024 0.000 2.681 14 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 14 V C 1.603 177.704 176.094 0.013 0.000 1.077 14 V CA 1.558 63.861 62.300 0.005 0.000 1.224 14 V CB -0.372 31.430 31.823 -0.035 0.000 0.879 14 V HN 1.283 nan 8.190 nan 0.000 0.494 15 G N 3.258 112.073 108.800 0.024 0.000 2.199 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 15 G C 0.111 175.035 174.900 0.040 0.000 0.982 15 G CA 0.177 45.294 45.100 0.028 0.000 0.632 15 G HN 0.632 nan 8.290 nan 0.000 0.529 16 E N 0.403 120.627 120.200 0.040 0.000 2.239 16 E HA 0.722 5.072 4.350 -0.000 0.000 0.261 16 E C -0.119 176.502 176.600 0.036 0.000 1.016 16 E CA -0.247 56.176 56.400 0.039 0.000 0.882 16 E CB 1.548 31.265 29.700 0.029 0.000 1.190 16 E HN 0.214 nan 8.360 nan 0.000 0.415 17 S N 0.415 116.130 115.700 0.025 0.000 2.568 17 S HA 0.657 5.127 4.470 -0.000 0.000 0.302 17 S C -0.331 174.193 174.600 -0.127 0.000 1.082 17 S CA -0.794 57.389 58.200 -0.029 0.000 1.009 17 S CB 2.129 65.363 63.200 0.056 0.000 1.069 17 S HN 0.384 nan 8.310 nan 0.000 0.500 18 K N 1.048 121.305 120.400 -0.238 0.000 2.568 18 K HA 0.556 4.876 4.320 -0.000 0.000 0.273 18 K C -1.855 174.422 176.600 -0.538 0.000 0.951 18 K CA -0.756 55.275 56.287 -0.428 0.000 0.854 18 K CB 1.119 33.339 32.500 -0.467 0.000 1.424 18 K HN 0.595 nan 8.250 nan 0.000 0.427 19 F N 0.225 119.738 119.950 -0.728 0.000 2.579 19 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 19 F C -1.466 173.767 175.800 -0.946 0.000 1.058 19 F CA -1.080 56.523 58.000 -0.661 0.000 0.944 19 F CB 1.043 39.806 39.000 -0.395 0.000 1.245 19 F HN 0.219 nan 8.300 nan 0.000 0.477 20 F N 2.533 122.508 119.950 0.042 0.000 2.562 20 F HA 0.497 5.024 4.527 -0.000 0.000 0.319 20 F C -0.972 174.986 175.800 0.265 0.000 1.154 20 F CA -0.850 57.193 58.000 0.072 0.000 0.931 20 F CB 2.012 41.013 39.000 0.001 0.000 1.198 20 F HN 0.576 nan 8.300 nan 0.000 0.444 21 L N 4.574 126.056 121.223 0.431 0.000 2.264 21 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 21 L C -0.576 176.513 176.870 0.365 0.000 1.044 21 L CA -0.334 54.730 54.840 0.372 0.000 0.807 21 L CB 0.768 42.973 42.059 0.243 0.000 1.192 21 L HN 0.843 nan 8.230 nan 0.000 0.425 22 c N 5.555 124.398 118.600 0.405 0.000 2.303 22 c HA 0.625 5.195 4.570 -0.000 0.000 0.341 22 c C -0.024 174.105 174.090 0.066 0.000 1.244 22 c CA -0.360 56.058 56.329 0.149 0.000 1.765 22 c CB -0.027 42.405 42.510 -0.129 0.000 2.379 22 c HN 0.910 nan 8.230 nan 0.000 0.530 23 Q N 4.340 124.160 119.800 0.032 0.000 2.331 23 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 23 Q C -1.215 174.778 176.000 -0.011 0.000 1.006 23 Q CA -0.319 55.490 55.803 0.010 0.000 0.818 23 Q CB 1.743 30.494 28.738 0.023 0.000 1.276 23 Q HN 0.685 nan 8.270 nan 0.000 0.450 24 V N 3.453 123.357 119.914 -0.018 0.000 2.439 24 V HA 0.792 4.912 4.120 -0.000 0.000 0.282 24 V C 0.284 176.372 176.094 -0.009 0.000 1.039 24 V CA -0.335 61.956 62.300 -0.016 0.000 0.913 24 V CB 0.967 32.783 31.823 -0.011 0.000 0.983 24 V HN 0.972 nan 8.190 nan 0.000 0.460 25 A N 3.884 126.700 122.820 -0.007 0.000 2.249 25 A HA 0.852 5.172 4.320 -0.000 0.000 0.281 25 A C 1.061 178.644 177.584 -0.001 0.000 1.127 25 A CA 0.385 52.420 52.037 -0.004 0.000 0.833 25 A CB -0.295 18.703 19.000 -0.003 0.000 1.140 25 A HN 2.036 nan 8.150 nan 0.000 0.502 26 G N -0.557 108.243 108.800 -0.000 0.000 2.591 26 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.278 26 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.278 26 G C -0.205 174.697 174.900 0.005 0.000 1.293 26 G CA 0.829 45.930 45.100 0.002 0.000 0.930 26 G HN 1.546 nan 8.290 nan 0.000 0.562 27 D N -0.263 120.142 120.400 0.008 0.000 2.513 27 D HA 0.592 5.232 4.640 -0.000 0.000 0.295 27 D C 0.342 176.652 176.300 0.016 0.000 1.202 27 D CA 0.609 54.616 54.000 0.013 0.000 0.849 27 D CB 0.002 40.810 40.800 0.013 0.000 1.116 27 D HN 0.942 nan 8.370 nan 0.000 0.502 28 A N 3.131 125.962 122.820 0.018 0.000 2.302 28 A HA 0.449 4.769 4.320 -0.000 0.000 0.295 28 A C 0.330 177.933 177.584 0.030 0.000 1.235 28 A CA -0.384 51.665 52.037 0.020 0.000 0.876 28 A CB 0.332 19.342 19.000 0.017 0.000 1.133 28 A HN 0.390 nan 8.150 nan 0.000 0.533 29 K N 1.730 122.148 120.400 0.030 0.000 2.087 29 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 29 K C -0.636 175.987 176.600 0.039 0.000 0.988 29 K CA -0.720 55.589 56.287 0.038 0.000 0.915 29 K CB 0.597 33.116 32.500 0.032 0.000 1.043 29 K HN 0.696 nan 8.250 nan 0.000 0.457 30 D N 1.242 121.670 120.400 0.047 0.000 2.689 30 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 30 D C -0.372 175.953 176.300 0.042 0.000 1.148 30 D CA 1.216 55.241 54.000 0.040 0.000 0.656 30 D CB -0.893 39.922 40.800 0.027 0.000 1.050 30 D HN 0.606 nan 8.370 nan 0.000 0.426 31 K N -0.165 120.270 120.400 0.058 0.000 2.245 31 K HA 0.654 4.974 4.320 -0.000 0.000 0.234 31 K C -0.501 176.143 176.600 0.073 0.000 1.021 31 K CA -0.881 55.440 56.287 0.055 0.000 0.898 31 K CB 1.995 34.526 32.500 0.051 0.000 1.163 31 K HN -0.087 nan 8.250 nan 0.000 0.459 32 D N 0.204 120.644 120.400 0.067 0.000 2.646 32 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 32 D C -1.329 175.021 176.300 0.084 0.000 1.099 32 D CA -0.636 53.412 54.000 0.080 0.000 0.849 32 D CB 1.262 42.099 40.800 0.062 0.000 1.448 32 D HN 0.544 nan 8.370 nan 0.000 0.489 33 I N 3.217 123.856 120.570 0.115 0.000 2.411 33 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 33 I C -0.493 175.675 176.117 0.085 0.000 1.012 33 I CA -0.582 60.764 61.300 0.076 0.000 1.119 33 I CB 1.557 39.615 38.000 0.097 0.000 1.261 33 I HN 0.400 nan 8.210 nan 0.000 0.448 34 S N 3.962 119.687 115.700 0.041 0.000 2.542 34 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 34 S C -1.439 173.165 174.600 0.006 0.000 1.089 34 S CA -0.773 57.453 58.200 0.044 0.000 0.961 34 S CB 1.580 64.797 63.200 0.027 0.000 1.062 34 S HN 0.475 nan 8.310 nan 0.000 0.483 35 W N 0.951 122.192 121.300 -0.098 0.000 2.627 35 W HA 0.754 5.414 4.660 -0.000 0.000 0.339 35 W C -1.121 175.228 176.519 -0.282 0.000 1.058 35 W CA -0.678 56.664 57.345 -0.004 0.000 1.223 35 W CB 1.424 30.916 29.460 0.053 0.000 1.389 35 W HN 0.580 nan 8.180 nan 0.000 0.541 36 F N 1.084 121.254 119.950 0.366 0.000 2.576 36 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 36 F C 0.530 176.405 175.800 0.126 0.000 1.078 36 F CA -1.168 56.944 58.000 0.187 0.000 0.921 36 F CB 1.573 40.623 39.000 0.083 0.000 1.232 36 F HN 0.228 nan 8.300 nan 0.000 0.459 37 S N 1.160 116.938 115.700 0.129 0.000 2.669 37 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 37 S C -2.183 172.233 174.600 -0.308 0.000 1.225 37 S CA -1.124 56.915 58.200 -0.269 0.000 0.991 37 S CB 1.429 64.541 63.200 -0.147 0.000 0.987 37 S HN 0.377 nan 8.310 nan 0.000 0.552 38 P HA -0.084 nan 4.420 nan 0.000 0.216 38 P C 0.585 177.805 177.300 -0.133 0.000 1.150 38 P CA 1.155 64.077 63.100 -0.296 0.000 0.843 38 P CB -0.092 31.434 31.700 -0.289 0.000 0.787 39 N N -1.741 116.899 118.700 -0.100 0.000 2.370 39 N HA 0.089 4.829 4.740 -0.000 0.000 0.198 39 N C 1.313 176.821 175.510 -0.003 0.000 1.156 39 N CA 1.094 54.119 53.050 -0.041 0.000 0.839 39 N CB 0.047 38.518 38.487 -0.026 0.000 0.989 39 N HN 0.171 nan 8.380 nan 0.000 0.468 40 G N 1.217 110.030 108.800 0.023 0.000 2.194 40 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 40 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 40 G C -0.035 175.004 174.900 0.232 0.000 0.987 40 G CA 0.208 45.361 45.100 0.089 0.000 0.635 40 G HN 0.577 nan 8.290 nan 0.000 0.520 41 E N 0.865 121.167 120.200 0.169 0.000 2.354 41 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 41 E C 0.156 176.845 176.600 0.149 0.000 1.036 41 E CA -0.634 55.866 56.400 0.165 0.000 0.876 41 E CB 1.154 30.899 29.700 0.075 0.000 1.009 41 E HN 0.278 nan 8.360 nan 0.000 0.416 42 K N 4.060 124.475 120.400 0.025 0.000 2.379 42 K HA 0.121 4.441 4.320 -0.000 0.000 0.284 42 K C -0.507 175.971 176.600 -0.204 0.000 1.044 42 K CA -0.343 55.693 56.287 -0.419 0.000 0.974 42 K CB 0.431 32.698 32.500 -0.389 0.000 0.962 42 K HN 0.533 nan 8.250 nan 0.000 0.474 43 L N 3.994 125.102 121.223 -0.192 0.000 2.305 43 L HA 0.159 4.499 4.340 -0.000 0.000 0.281 43 L C 0.388 177.236 176.870 -0.036 0.000 1.085 43 L CA -0.473 54.342 54.840 -0.041 0.000 0.813 43 L CB 1.349 43.432 42.059 0.040 0.000 1.157 43 L HN 0.726 nan 8.230 nan 0.000 0.436 44 S N 2.995 118.688 115.700 -0.011 0.000 2.541 44 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 44 S C -2.515 172.100 174.600 0.026 0.000 1.196 44 S CA -1.686 56.515 58.200 0.003 0.000 1.062 44 S CB 1.317 64.517 63.200 -0.000 0.000 1.009 44 S HN 0.322 nan 8.310 nan 0.000 0.502 45 P HA -0.005 nan 4.420 nan 0.000 0.259 45 P C -0.291 177.036 177.300 0.045 0.000 1.155 45 P CA 0.954 64.089 63.100 0.059 0.000 0.759 45 P CB -0.216 31.523 31.700 0.065 0.000 0.753 46 N N 2.381 121.110 118.700 0.049 0.000 2.691 46 N HA -0.258 4.482 4.740 -0.000 0.000 0.277 46 N C -0.451 175.082 175.510 0.038 0.000 1.029 46 N CA 0.912 53.991 53.050 0.047 0.000 0.798 46 N CB -1.710 36.807 38.487 0.049 0.000 0.922 46 N HN 0.501 nan 8.380 nan 0.000 0.562 47 Q N -0.087 119.736 119.800 0.039 0.000 2.296 47 Q HA 0.075 4.415 4.340 -0.000 0.000 0.273 47 Q C 0.920 176.944 176.000 0.039 0.000 0.900 47 Q CA 0.263 56.085 55.803 0.032 0.000 0.993 47 Q CB 0.484 29.240 28.738 0.030 0.000 1.132 47 Q HN 0.728 nan 8.270 nan 0.000 0.439 48 Q N 0.714 120.540 119.800 0.044 0.000 1.945 48 Q HA -0.389 3.951 4.340 -0.000 0.000 0.247 48 Q C 1.407 177.474 176.000 0.112 0.000 2.684 48 Q CA 2.731 58.555 55.803 0.036 0.000 0.607 48 Q CB -0.894 27.839 28.738 -0.009 0.000 1.195 48 Q HN 0.414 nan 8.270 nan 0.000 0.526 49 R N 0.115 120.674 120.500 0.098 0.000 2.082 49 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 49 R C 0.588 177.008 176.300 0.201 0.000 1.136 49 R CA 1.718 57.919 56.100 0.169 0.000 0.935 49 R CB -0.208 30.154 30.300 0.102 0.000 0.842 49 R HN 0.515 nan 8.270 nan 0.000 0.430 50 I N 1.812 122.449 120.570 0.111 0.000 2.317 50 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 50 I C -0.166 175.971 176.117 0.034 0.000 1.119 50 I CA -0.313 61.023 61.300 0.060 0.000 1.228 50 I CB 1.136 39.179 38.000 0.071 0.000 1.476 50 I HN 0.127 nan 8.210 nan 0.000 0.514 51 S N 4.824 120.546 115.700 0.038 0.000 2.548 51 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 51 S C -0.409 174.147 174.600 -0.074 0.000 1.315 51 S CA -0.315 57.900 58.200 0.025 0.000 1.050 51 S CB 0.925 64.204 63.200 0.131 0.000 0.918 51 S HN 0.285 nan 8.310 nan 0.000 0.497 52 V N 5.597 125.491 119.914 -0.033 0.000 2.525 52 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 52 V C -0.825 175.304 176.094 0.058 0.000 1.034 52 V CA -0.636 61.639 62.300 -0.041 0.000 0.863 52 V CB 1.817 33.643 31.823 0.005 0.000 0.999 52 V HN 0.776 nan 8.190 nan 0.000 0.423 53 V N 3.994 123.956 119.914 0.080 0.000 2.531 53 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 53 V C -0.781 175.435 176.094 0.205 0.000 1.034 53 V CA -0.781 61.596 62.300 0.128 0.000 0.865 53 V CB 1.983 33.843 31.823 0.061 0.000 0.995 53 V HN 0.941 nan 8.190 nan 0.000 0.424 54 W N 5.418 126.757 121.300 0.065 0.000 2.266 54 W HA 0.317 4.976 4.660 -0.000 0.000 0.317 54 W C 0.846 177.394 176.519 0.049 0.000 1.310 54 W CA 0.056 57.445 57.345 0.073 0.000 1.207 54 W CB 0.820 30.314 29.460 0.057 0.000 1.199 54 W HN 0.636 nan 8.180 nan 0.000 0.544 55 N N 2.743 121.116 118.700 -0.544 0.000 2.511 55 N HA 0.027 4.766 4.740 -0.000 0.000 0.190 55 N C -0.572 174.326 175.510 -1.020 0.000 1.037 55 N CA 0.954 53.686 53.050 -0.531 0.000 0.895 55 N CB -0.009 38.286 38.487 -0.320 0.000 1.149 55 N HN 0.635 nan 8.380 nan 0.000 0.437 56 D N -1.443 118.082 120.400 -1.458 0.000 2.768 56 D HA 0.169 4.809 4.640 -0.000 0.000 0.327 56 D C -0.176 175.589 176.300 -0.893 0.000 1.302 56 D CA -0.515 52.725 54.000 -1.266 0.000 0.897 56 D CB 0.358 40.880 40.800 -0.465 0.000 1.420 56 D HN -0.338 nan 8.370 nan 0.000 0.494 57 D N -0.537 119.791 120.400 -0.119 0.000 2.190 57 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 57 D C 0.319 176.650 176.300 0.051 0.000 0.992 57 D CA 1.244 55.354 54.000 0.183 0.000 0.854 57 D CB -0.035 40.870 40.800 0.174 0.000 0.936 57 D HN 0.399 nan 8.370 nan 0.000 0.462 58 D N -0.638 119.720 120.400 -0.070 0.000 2.398 58 D HA 0.060 4.700 4.640 -0.000 0.000 0.210 58 D C 0.287 176.538 176.300 -0.082 0.000 1.094 58 D CA 0.192 54.163 54.000 -0.048 0.000 0.839 58 D CB 0.612 41.391 40.800 -0.036 0.000 0.963 58 D HN 0.129 nan 8.370 nan 0.000 0.506 59 S N -1.069 114.524 115.700 -0.178 0.000 2.556 59 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 59 S C -0.826 173.683 174.600 -0.152 0.000 1.135 59 S CA -0.757 57.367 58.200 -0.127 0.000 0.858 59 S CB 2.900 66.041 63.200 -0.098 0.000 1.114 59 S HN -0.121 nan 8.310 nan 0.000 0.468 60 S N 0.555 116.292 115.700 0.062 0.000 2.540 60 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 60 S C -1.303 173.547 174.600 0.416 0.000 1.123 60 S CA -0.411 57.927 58.200 0.231 0.000 0.907 60 S CB 1.807 65.242 63.200 0.392 0.000 1.081 60 S HN 0.879 nan 8.310 nan 0.000 0.476 61 T N 4.075 118.789 114.554 0.268 0.000 2.807 61 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 61 T C -0.973 173.663 174.700 -0.107 0.000 0.993 61 T CA -0.405 61.789 62.100 0.157 0.000 0.970 61 T CB 1.125 70.004 68.868 0.019 0.000 0.950 61 T HN 0.575 nan 8.240 nan 0.000 0.441 62 L N 3.851 124.834 121.223 -0.399 0.000 2.272 62 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 62 L C -0.400 176.288 176.870 -0.302 0.000 1.032 62 L CA 0.259 54.676 54.840 -0.706 0.000 0.810 62 L CB 0.960 42.091 42.059 -1.547 0.000 1.205 62 L HN 0.583 nan 8.230 nan 0.000 0.422 63 T N 6.563 120.954 114.554 -0.271 0.000 2.807 63 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 63 T C -0.131 174.368 174.700 -0.335 0.000 0.993 63 T CA -0.116 61.790 62.100 -0.323 0.000 0.970 63 T CB 0.991 69.562 68.868 -0.495 0.000 0.950 63 T HN 0.452 nan 8.240 nan 0.000 0.441 64 I N 3.856 124.242 120.570 -0.307 0.000 2.371 64 I HA 0.324 4.494 4.170 -0.000 0.000 0.282 64 I C -0.820 175.191 176.117 -0.178 0.000 1.031 64 I CA -0.773 60.424 61.300 -0.172 0.000 1.180 64 I CB 0.495 38.433 38.000 -0.104 0.000 1.336 64 I HN 0.569 nan 8.210 nan 0.000 0.467 65 Y N 4.612 124.910 120.300 -0.004 0.000 2.320 65 Y HA 0.228 4.778 4.550 -0.000 0.000 0.324 65 Y C 1.097 177.001 175.900 0.006 0.000 1.190 65 Y CA -0.682 57.419 58.100 0.001 0.000 1.215 65 Y CB 0.602 39.060 38.460 -0.002 0.000 1.221 65 Y HN 0.496 nan 8.280 nan 0.000 0.486 66 N N 0.723 119.536 118.700 0.188 0.000 2.669 66 N HA -0.201 4.539 4.740 -0.000 0.000 0.266 66 N C -0.544 175.013 175.510 0.077 0.000 1.024 66 N CA 0.628 53.741 53.050 0.105 0.000 0.766 66 N CB -0.504 38.035 38.487 0.086 0.000 0.898 66 N HN 0.747 nan 8.380 nan 0.000 0.548 67 A N 1.704 124.562 122.820 0.063 0.000 2.531 67 A HA 0.192 4.512 4.320 -0.000 0.000 0.236 67 A C 0.949 178.562 177.584 0.047 0.000 1.062 67 A CA 0.118 52.188 52.037 0.054 0.000 0.760 67 A CB 0.347 19.376 19.000 0.049 0.000 0.995 67 A HN 0.674 nan 8.150 nan 0.000 0.501 68 N N 1.465 120.195 118.700 0.050 0.000 2.405 68 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 68 N C 0.784 176.320 175.510 0.043 0.000 1.262 68 N CA -0.714 52.359 53.050 0.037 0.000 0.773 68 N CB 1.611 40.119 38.487 0.034 0.000 1.490 68 N HN 0.474 nan 8.380 nan 0.000 0.486 69 I N 0.101 120.688 120.570 0.029 0.000 2.248 69 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 69 I C 0.830 176.973 176.117 0.044 0.000 1.107 69 I CA 1.654 62.973 61.300 0.032 0.000 1.373 69 I CB -0.074 37.934 38.000 0.014 0.000 1.055 69 I HN 0.501 nan 8.210 nan 0.000 0.418 70 D N 0.720 121.146 120.400 0.043 0.000 2.378 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.227 70 D C 0.976 177.318 176.300 0.070 0.000 1.012 70 D CA 0.585 54.612 54.000 0.046 0.000 0.905 70 D CB -0.074 40.747 40.800 0.036 0.000 0.895 70 D HN 0.512 nan 8.370 nan 0.000 0.532 71 D N 0.589 121.048 120.400 0.097 0.000 2.348 71 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 71 D C 0.976 177.410 176.300 0.223 0.000 0.998 71 D CA 0.067 54.168 54.000 0.168 0.000 0.873 71 D CB 0.318 41.208 40.800 0.150 0.000 0.925 71 D HN 0.047 nan 8.370 nan 0.000 0.524 72 A N 0.468 123.374 122.820 0.142 0.000 2.466 72 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 72 A C 0.994 178.650 177.584 0.120 0.000 1.074 72 A CA 0.874 52.995 52.037 0.139 0.000 0.774 72 A CB 0.231 19.283 19.000 0.086 0.000 1.015 72 A HN 0.292 nan 8.150 nan 0.000 0.498 73 G N -0.622 108.252 108.800 0.123 0.000 2.347 73 G HA2 0.268 4.228 3.960 -0.000 0.000 0.477 73 G HA3 0.268 4.228 3.960 -0.000 0.000 0.477 73 G C -0.830 174.115 174.900 0.076 0.000 1.349 73 G CA -0.606 44.518 45.100 0.040 0.000 1.000 73 G HN 0.927 nan 8.290 nan 0.000 0.605 74 I N 1.210 121.779 120.570 -0.001 0.000 2.337 74 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 74 I C -0.255 175.865 176.117 0.005 0.000 1.046 74 I CA -0.412 60.913 61.300 0.041 0.000 1.324 74 I CB 0.428 38.435 38.000 0.012 0.000 1.409 74 I HN 0.357 nan 8.210 nan 0.000 0.494 75 Y N 6.011 126.324 120.300 0.021 0.000 2.320 75 Y HA 0.431 4.981 4.550 -0.000 0.000 0.324 75 Y C 0.315 176.327 175.900 0.186 0.000 1.190 75 Y CA -0.505 57.673 58.100 0.129 0.000 1.215 75 Y CB 1.156 39.680 38.460 0.107 0.000 1.221 75 Y HN 0.420 nan 8.280 nan 0.000 0.486 76 K N 1.860 122.492 120.400 0.386 0.000 2.397 76 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 76 K C -1.743 174.932 176.600 0.125 0.000 0.932 76 K CA -0.635 55.776 56.287 0.207 0.000 0.795 76 K CB 1.427 33.989 32.500 0.102 0.000 1.159 76 K HN 0.799 nan 8.250 nan 0.000 0.424 77 c N 5.310 123.763 118.600 -0.246 0.000 2.251 77 c HA 0.548 5.118 4.570 -0.000 0.000 0.323 77 c C -0.684 173.263 174.090 -0.239 0.000 1.241 77 c CA -0.388 55.578 56.329 -0.606 0.000 1.601 77 c CB -0.269 41.612 42.510 -1.049 0.000 2.251 77 c HN 0.516 nan 8.230 nan 0.000 0.488 78 V N 7.414 127.288 119.914 -0.067 0.000 2.370 78 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 78 V C -0.040 176.051 176.094 -0.005 0.000 1.023 78 V CA -0.363 61.935 62.300 -0.004 0.000 0.857 78 V CB 1.514 33.389 31.823 0.086 0.000 0.985 78 V HN 0.680 nan 8.190 nan 0.000 0.443 79 V N 4.121 124.019 119.914 -0.028 0.000 2.347 79 V HA 0.389 4.509 4.120 -0.000 0.000 0.280 79 V C 0.317 176.415 176.094 0.006 0.000 1.021 79 V CA -0.260 62.034 62.300 -0.010 0.000 0.847 79 V CB 1.775 33.583 31.823 -0.025 0.000 0.990 79 V HN 0.928 nan 8.190 nan 0.000 0.444 80 T N 5.123 119.692 114.554 0.025 0.000 2.801 80 T HA 0.597 4.947 4.350 -0.000 0.000 0.306 80 T C 0.480 175.194 174.700 0.024 0.000 1.020 80 T CA -0.133 61.982 62.100 0.024 0.000 0.948 80 T CB 1.184 70.073 68.868 0.035 0.000 0.962 80 T HN 0.887 nan 8.240 nan 0.000 0.465 81 A N 2.335 125.165 122.820 0.016 0.000 2.409 81 A HA 0.222 4.542 4.320 -0.000 0.000 0.246 81 A C 1.762 179.356 177.584 0.017 0.000 1.099 81 A CA -0.324 51.722 52.037 0.016 0.000 0.789 81 A CB 0.174 19.180 19.000 0.010 0.000 1.053 81 A HN 0.790 nan 8.150 nan 0.000 0.503 82 E N 0.298 120.509 120.200 0.018 0.000 2.160 82 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 82 E C 0.828 177.435 176.600 0.012 0.000 0.991 82 E CA 1.711 58.120 56.400 0.016 0.000 0.810 82 E CB -0.200 29.510 29.700 0.016 0.000 0.742 82 E HN 0.786 nan 8.360 nan 0.000 0.466 83 D N -1.333 119.073 120.400 0.010 0.000 2.324 83 D HA 0.045 4.684 4.640 -0.000 0.000 0.235 83 D C 1.283 177.586 176.300 0.006 0.000 1.095 83 D CA 0.912 54.916 54.000 0.007 0.000 0.871 83 D CB -0.225 40.578 40.800 0.005 0.000 0.906 83 D HN 0.280 nan 8.370 nan 0.000 0.522 84 G N 0.115 108.919 108.800 0.008 0.000 2.267 84 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 84 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 84 G C 0.610 175.512 174.900 0.003 0.000 0.998 84 G CA 0.671 45.775 45.100 0.007 0.000 0.620 84 G HN 0.847 nan 8.290 nan 0.000 0.529 85 T N -0.714 113.840 114.554 0.001 0.000 2.918 85 T HA 0.582 4.932 4.350 -0.000 0.000 0.302 85 T C 0.029 174.727 174.700 -0.004 0.000 1.045 85 T CA 0.302 62.400 62.100 -0.004 0.000 1.114 85 T CB 1.647 70.512 68.868 -0.005 0.000 0.965 85 T HN 0.567 nan 8.240 nan 0.000 0.540 86 Q N 0.972 120.765 119.800 -0.012 0.000 2.348 86 Q HA 0.654 4.994 4.340 -0.000 0.000 0.271 86 Q C -0.978 175.008 176.000 -0.024 0.000 1.067 86 Q CA -1.012 54.782 55.803 -0.016 0.000 0.839 86 Q CB 2.444 31.168 28.738 -0.023 0.000 1.354 86 Q HN 0.756 nan 8.270 nan 0.000 0.447 87 S N 0.821 116.505 115.700 -0.027 0.000 2.549 87 S HA 0.498 4.968 4.470 -0.000 0.000 0.280 87 S C -1.243 173.329 174.600 -0.047 0.000 1.109 87 S CA -0.937 57.243 58.200 -0.033 0.000 0.905 87 S CB 1.820 65.005 63.200 -0.026 0.000 1.081 87 S HN 0.658 nan 8.310 nan 0.000 0.477 88 E N 0.302 120.470 120.200 -0.054 0.000 2.433 88 E HA 0.868 5.218 4.350 -0.000 0.000 0.273 88 E C -1.293 175.266 176.600 -0.068 0.000 0.950 88 E CA -1.444 54.913 56.400 -0.072 0.000 0.796 88 E CB 1.844 31.500 29.700 -0.074 0.000 1.330 88 E HN 0.633 nan 8.360 nan 0.000 0.455 89 A N 0.645 123.411 122.820 -0.089 0.000 2.515 89 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 89 A C -0.714 176.838 177.584 -0.054 0.000 1.059 89 A CA -0.383 51.614 52.037 -0.066 0.000 0.698 89 A CB 1.901 20.856 19.000 -0.075 0.000 1.289 89 A HN 0.753 nan 8.150 nan 0.000 0.404 90 T N -1.908 112.642 114.554 -0.007 0.000 2.906 90 T HA 0.742 5.092 4.350 -0.000 0.000 0.295 90 T C -1.181 173.548 174.700 0.048 0.000 1.075 90 T CA -0.799 61.321 62.100 0.033 0.000 1.005 90 T CB 1.498 70.380 68.868 0.023 0.000 1.136 90 T HN 1.804 nan 8.240 nan 0.000 0.498 91 V N 1.886 121.837 119.914 0.063 0.000 2.612 91 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 91 V C -0.759 175.319 176.094 -0.027 0.000 1.059 91 V CA -0.919 61.369 62.300 -0.021 0.000 0.886 91 V CB 1.455 33.177 31.823 -0.168 0.000 1.007 91 V HN 1.085 nan 8.190 nan 0.000 0.426 92 N N 5.569 124.262 118.700 -0.011 0.000 2.402 92 N HA 0.289 5.029 4.740 -0.000 0.000 0.252 92 N C -0.688 174.822 175.510 0.000 0.000 1.118 92 N CA -0.344 52.717 53.050 0.019 0.000 0.945 92 N CB 1.126 39.627 38.487 0.023 0.000 1.147 92 N HN 0.533 nan 8.380 nan 0.000 0.495 93 V N 4.413 124.345 119.914 0.030 0.000 2.432 93 V HA 0.173 4.293 4.120 -0.000 0.000 0.271 93 V C 0.014 176.157 176.094 0.082 0.000 1.046 93 V CA -0.177 62.134 62.300 0.018 0.000 0.945 93 V CB 0.848 32.659 31.823 -0.020 0.000 0.992 93 V HN 0.580 nan 8.190 nan 0.000 0.471 94 K N 5.614 126.063 120.400 0.081 0.000 2.274 94 K HA 0.574 4.894 4.320 -0.000 0.000 0.262 94 K C -1.035 175.634 176.600 0.115 0.000 0.961 94 K CA -0.682 55.660 56.287 0.092 0.000 0.833 94 K CB 1.894 34.442 32.500 0.079 0.000 1.102 94 K HN 0.393 nan 8.250 nan 0.000 0.436 95 I N 4.033 124.672 120.570 0.116 0.000 2.304 95 I HA 0.183 4.352 4.170 -0.000 0.000 0.291 95 I C -0.429 175.781 176.117 0.155 0.000 1.018 95 I CA -0.536 60.834 61.300 0.116 0.000 1.260 95 I CB -0.038 38.008 38.000 0.076 0.000 1.390 95 I HN 0.525 nan 8.210 nan 0.000 0.475 96 F N 6.754 126.710 119.950 0.011 0.000 2.410 96 F HA 0.414 4.941 4.527 -0.000 0.000 0.349 96 F C 0.290 176.087 175.800 -0.004 0.000 1.117 96 F CA -0.679 57.322 58.000 0.002 0.000 1.104 96 F CB 1.118 40.117 39.000 -0.001 0.000 1.122 96 F HN 0.429 nan 8.300 nan 0.000 0.483 97 Q N 6.811 126.118 119.800 -0.821 0.000 2.400 97 Q HA 0.237 4.577 4.340 -0.000 0.000 0.255 97 Q C -0.858 174.509 176.000 -1.056 0.000 1.008 97 Q CA -0.698 54.692 55.803 -0.688 0.000 0.841 97 Q CB 0.705 29.231 28.738 -0.353 0.000 1.220 97 Q HN 0.658 nan 8.270 nan 0.000 0.474 98 K N 2.564 122.454 120.400 -0.850 0.000 2.380 98 K HA 0.117 4.437 4.320 -0.000 0.000 0.267 98 K C -0.292 176.123 176.600 -0.308 0.000 0.990 98 K CA -0.759 55.226 56.287 -0.504 0.000 0.946 98 K CB 0.427 32.860 32.500 -0.111 0.000 0.937 98 K HN 0.538 nan 8.250 nan 0.000 0.491 99 L N 4.542 125.651 121.223 -0.190 0.000 2.534 99 L HA 0.088 4.428 4.340 -0.000 0.000 0.271 99 L C -0.413 176.318 176.870 -0.232 0.000 1.178 99 L CA 1.051 55.765 54.840 -0.209 0.000 0.907 99 L CB -0.350 41.630 42.059 -0.132 0.000 1.164 99 L HN 0.916 nan 8.230 nan 0.000 0.482 100 M N 3.480 122.866 119.600 -0.357 0.000 2.643 100 M HA 0.508 4.988 4.480 -0.000 0.000 0.276 100 M C -1.764 174.249 176.300 -0.477 0.000 1.200 100 M CA -0.704 54.414 55.300 -0.302 0.000 0.863 100 M CB 1.662 34.189 32.600 -0.121 0.000 1.711 100 M HN 0.205 nan 8.290 nan 0.000 0.492 101 F N 1.876 121.788 119.950 -0.064 0.000 2.404 101 F HA 0.484 5.011 4.527 -0.000 0.000 0.354 101 F C 1.190 176.970 175.800 -0.033 0.000 1.122 101 F CA -0.669 57.308 58.000 -0.039 0.000 1.080 101 F CB 1.446 40.420 39.000 -0.045 0.000 1.131 101 F HN 0.739 nan 8.300 nan 0.000 0.471 102 K N 1.051 121.503 120.400 0.087 0.000 2.098 102 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 102 K C 0.094 176.740 176.600 0.076 0.000 1.051 102 K CA 0.778 57.097 56.287 0.055 0.000 0.957 102 K CB 0.085 32.598 32.500 0.022 0.000 0.738 102 K HN 0.461 nan 8.250 nan 0.000 0.447 103 N N 0.348 119.110 118.700 0.103 0.000 2.576 103 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 103 N C -1.982 173.590 175.510 0.103 0.000 1.058 103 N CA -0.463 52.640 53.050 0.087 0.000 0.860 103 N CB 2.110 40.640 38.487 0.071 0.000 1.249 103 N HN 0.344 nan 8.380 nan 0.000 0.525 104 A N 3.908 126.780 122.820 0.086 0.000 3.082 104 A HA 0.458 4.778 4.320 -0.000 0.000 0.328 104 A C -2.589 175.023 177.584 0.047 0.000 1.089 104 A CA -1.126 50.956 52.037 0.076 0.000 0.802 104 A CB 0.144 19.178 19.000 0.056 0.000 1.138 104 A HN 0.507 nan 8.150 nan 0.000 0.474 105 P HA 0.195 nan 4.420 nan 0.000 0.264 105 P C 0.016 177.326 177.300 0.018 0.000 1.183 105 P CA 0.810 63.916 63.100 0.011 0.000 0.763 105 P CB 0.775 32.466 31.700 -0.014 0.000 0.807 106 T N 2.512 117.073 114.554 0.012 0.000 2.971 106 T HA 0.515 4.865 4.350 -0.000 0.000 0.304 106 T C -2.596 172.106 174.700 0.003 0.000 1.038 106 T CA -1.534 60.578 62.100 0.020 0.000 1.007 106 T CB 0.642 69.534 68.868 0.041 0.000 1.055 106 T HN 0.241 nan 8.240 nan 0.000 0.451 107 P HA 0.473 nan 4.420 nan 0.000 0.282 107 P C -1.244 176.021 177.300 -0.058 0.000 1.287 107 P CA -0.680 62.416 63.100 -0.006 0.000 0.792 107 P CB 0.912 32.608 31.700 -0.007 0.000 1.163 108 Q N 0.156 119.907 119.800 -0.083 0.000 2.303 108 Q HA 0.294 4.634 4.340 -0.000 0.000 0.267 108 Q C -1.053 174.672 176.000 -0.457 0.000 1.011 108 Q CA -0.419 55.233 55.803 -0.252 0.000 0.740 108 Q CB 1.813 30.476 28.738 -0.124 0.000 1.250 108 Q HN 0.379 nan 8.270 nan 0.000 0.458 109 E N 1.851 121.694 120.200 -0.595 0.000 2.242 109 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 109 E C -1.051 175.016 176.600 -0.887 0.000 1.002 109 E CA -0.121 55.968 56.400 -0.519 0.000 0.841 109 E CB 1.176 30.728 29.700 -0.246 0.000 1.109 109 E HN 0.257 nan 8.360 nan 0.000 0.394 110 F N 0.259 120.175 119.950 -0.056 0.000 2.626 110 F HA 0.425 4.952 4.527 -0.000 0.000 0.311 110 F C -0.156 175.615 175.800 -0.049 0.000 1.088 110 F CA -1.406 56.555 58.000 -0.065 0.000 0.949 110 F CB 1.411 40.352 39.000 -0.098 0.000 1.322 110 F HN 0.085 nan 8.300 nan 0.000 0.461 111 K N 1.541 122.027 120.400 0.142 0.000 2.172 111 K HA 0.233 4.553 4.320 -0.000 0.000 0.276 111 K C -0.469 176.165 176.600 0.057 0.000 1.013 111 K CA -0.408 55.921 56.287 0.069 0.000 0.913 111 K CB 1.062 33.585 32.500 0.038 0.000 1.055 111 K HN 0.669 nan 8.250 nan 0.000 0.461 112 E N 2.254 122.476 120.200 0.036 0.000 2.529 112 E HA 0.155 4.505 4.350 -0.000 0.000 0.259 112 E C 0.485 177.084 176.600 -0.002 0.000 0.966 112 E CA 1.454 57.863 56.400 0.015 0.000 0.937 112 E CB -0.051 29.659 29.700 0.016 0.000 0.923 112 E HN 0.801 nan 8.360 nan 0.000 0.468 113 G N 3.526 112.312 108.800 -0.024 0.000 2.279 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.223 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.223 113 G C 0.260 175.132 174.900 -0.045 0.000 1.015 113 G CA 0.210 45.291 45.100 -0.031 0.000 0.621 113 G HN 0.658 nan 8.290 nan 0.000 0.506 114 E N 1.167 121.343 120.200 -0.040 0.000 2.374 114 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 114 E C -0.986 175.546 176.600 -0.113 0.000 1.101 114 E CA -0.496 55.876 56.400 -0.045 0.000 0.907 114 E CB 0.363 30.067 29.700 0.007 0.000 1.014 114 E HN 0.141 nan 8.360 nan 0.000 0.427 115 D N 1.683 122.013 120.400 -0.116 0.000 2.365 115 D HA 0.263 4.902 4.640 -0.000 0.000 0.237 115 D C -0.648 175.504 176.300 -0.248 0.000 1.190 115 D CA 0.030 53.919 54.000 -0.184 0.000 0.867 115 D CB 1.004 41.725 40.800 -0.132 0.000 1.050 115 D HN 0.441 nan 8.370 nan 0.000 0.491 116 A N 2.074 124.608 122.820 -0.477 0.000 2.327 116 A HA 0.517 4.837 4.320 -0.000 0.000 0.283 116 A C 0.128 177.307 177.584 -0.674 0.000 1.127 116 A CA -0.641 50.872 52.037 -0.874 0.000 0.810 116 A CB 0.684 18.587 19.000 -1.829 0.000 1.066 116 A HN 0.405 nan 8.150 nan 0.000 0.492 117 V N 1.506 121.171 119.914 -0.415 0.000 2.357 117 V HA 0.520 4.640 4.120 -0.000 0.000 0.281 117 V C -0.405 175.604 176.094 -0.142 0.000 1.015 117 V CA -0.478 61.689 62.300 -0.222 0.000 0.827 117 V CB 0.371 32.185 31.823 -0.015 0.000 1.018 117 V HN 0.627 nan 8.190 nan 0.000 0.432 118 I N 4.900 125.275 120.570 -0.325 0.000 2.436 118 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 118 I C 0.266 176.220 176.117 -0.271 0.000 1.083 118 I CA -0.202 60.954 61.300 -0.240 0.000 1.372 118 I CB 1.304 38.994 38.000 -0.517 0.000 1.408 118 I HN 0.424 nan 8.210 nan 0.000 0.516 119 V N 6.382 126.131 119.914 -0.275 0.000 2.583 119 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 119 V C 0.044 176.047 176.094 -0.151 0.000 1.051 119 V CA -0.168 61.762 62.300 -0.616 0.000 1.010 119 V CB 1.321 32.868 31.823 -0.459 0.000 0.988 119 V HN 0.920 nan 8.190 nan 0.000 0.478 120 c N 4.803 123.344 118.600 -0.099 0.000 2.968 120 c HA 0.342 4.912 4.570 -0.000 0.000 0.389 120 c C -1.273 173.050 174.090 0.388 0.000 1.068 120 c CA -0.816 55.665 56.329 0.254 0.000 1.272 120 c CB 0.292 43.027 42.510 0.375 0.000 1.711 120 c HN 0.914 nan 8.230 nan 0.000 0.501 121 D N 4.777 125.362 120.400 0.307 0.000 2.329 121 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 121 D C -0.055 176.330 176.300 0.141 0.000 1.088 121 D CA 0.054 54.215 54.000 0.269 0.000 0.835 121 D CB 2.270 43.190 40.800 0.200 0.000 1.078 121 D HN 0.401 nan 8.370 nan 0.000 0.495 122 V N 2.364 122.314 119.914 0.060 0.000 2.509 122 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 122 V C 0.388 176.398 176.094 -0.139 0.000 1.047 122 V CA -0.618 61.585 62.300 -0.161 0.000 0.952 122 V CB 1.667 33.391 31.823 -0.166 0.000 0.988 122 V HN 0.394 nan 8.190 nan 0.000 0.469 123 V N 1.981 121.765 119.914 -0.216 0.000 2.525 123 V HA 0.942 5.062 4.120 -0.000 0.000 0.299 123 V C -0.515 175.451 176.094 -0.213 0.000 1.034 123 V CA -0.293 61.910 62.300 -0.161 0.000 0.863 123 V CB 1.469 33.218 31.823 -0.124 0.000 0.999 123 V HN 0.833 nan 8.190 nan 0.000 0.423 124 S N 2.614 118.207 115.700 -0.179 0.000 2.542 124 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 124 S C 0.708 175.218 174.600 -0.150 0.000 1.148 124 S CA 0.205 58.284 58.200 -0.201 0.000 0.886 124 S CB 2.289 65.386 63.200 -0.171 0.000 1.109 124 S HN 0.877 nan 8.310 nan 0.000 0.458 125 S N 2.325 117.912 115.700 -0.187 0.000 2.402 125 S HA 0.180 4.650 4.470 -0.000 0.000 0.229 125 S C 0.485 175.094 174.600 0.015 0.000 1.021 125 S CA 0.772 58.931 58.200 -0.067 0.000 0.974 125 S CB -0.266 62.933 63.200 -0.002 0.000 0.800 125 S HN 0.569 nan 8.310 nan 0.000 0.484 126 L N 1.737 122.978 121.223 0.031 0.000 2.346 126 L HA 0.426 4.766 4.340 -0.000 0.000 0.276 126 L C -2.774 174.101 176.870 0.009 0.000 1.006 126 L CA -2.631 52.235 54.840 0.043 0.000 0.817 126 L CB 1.447 43.558 42.059 0.085 0.000 1.272 126 L HN -0.148 nan 8.230 nan 0.000 0.421 127 P HA 0.060 nan 4.420 nan 0.000 0.261 127 P C -2.408 174.895 177.300 0.004 0.000 1.183 127 P CA -0.314 62.786 63.100 0.001 0.000 0.761 127 P CB 0.048 31.754 31.700 0.010 0.000 0.785 128 P HA 0.331 nan 4.420 nan 0.000 0.290 128 P C -1.160 176.154 177.300 0.023 0.000 1.302 128 P CA -0.589 62.513 63.100 0.003 0.000 0.893 128 P CB 1.446 33.128 31.700 -0.031 0.000 1.272 129 T N -1.333 113.244 114.554 0.038 0.000 2.859 129 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 129 T C 0.219 174.959 174.700 0.066 0.000 1.005 129 T CA -0.722 61.410 62.100 0.052 0.000 1.025 129 T CB 0.505 69.404 68.868 0.051 0.000 0.977 129 T HN 0.142 nan 8.240 nan 0.000 0.458 130 I N 2.881 123.501 120.570 0.083 0.000 2.441 130 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 130 I C -0.128 176.041 176.117 0.087 0.000 0.994 130 I CA -1.357 59.993 61.300 0.083 0.000 1.144 130 I CB 1.504 39.573 38.000 0.115 0.000 1.314 130 I HN 0.740 nan 8.210 nan 0.000 0.445 131 I N 4.531 125.117 120.570 0.026 0.000 2.498 131 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 131 I C -1.244 174.867 176.117 -0.009 0.000 1.032 131 I CA -0.579 60.760 61.300 0.066 0.000 1.073 131 I CB 2.327 40.356 38.000 0.049 0.000 1.251 131 I HN 0.469 nan 8.210 nan 0.000 0.426 132 W N 5.931 127.303 121.300 0.119 0.000 2.478 132 W HA 0.509 5.169 4.660 -0.000 0.000 0.318 132 W C -0.400 176.190 176.519 0.119 0.000 1.062 132 W CA -0.406 57.028 57.345 0.149 0.000 1.210 132 W CB 1.618 31.201 29.460 0.204 0.000 1.325 132 W HN 0.157 nan 8.180 nan 0.000 0.496 133 K N 2.257 122.853 120.400 0.326 0.000 2.328 133 K HA 0.374 4.694 4.320 -0.000 0.000 0.246 133 K C -1.293 175.384 176.600 0.129 0.000 0.955 133 K CA -1.095 55.290 56.287 0.164 0.000 0.817 133 K CB 2.550 35.063 32.500 0.022 0.000 1.208 133 K HN 0.531 nan 8.250 nan 0.000 0.432 134 H N 2.487 121.448 119.070 -0.182 0.000 2.646 134 H HA 0.168 4.724 4.556 -0.000 0.000 0.328 134 H C -0.800 174.352 175.328 -0.293 0.000 0.998 134 H CA -0.440 55.303 56.048 -0.508 0.000 1.225 134 H CB 0.594 29.999 29.762 -0.595 0.000 1.457 134 H HN 0.633 nan 8.280 nan 0.000 0.505 135 K N 3.519 123.741 120.400 -0.297 0.000 3.129 135 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 135 K C 0.828 177.315 176.600 -0.189 0.000 1.123 135 K CA 0.741 56.857 56.287 -0.285 0.000 0.800 135 K CB -1.481 30.753 32.500 -0.445 0.000 1.238 135 K HN 1.119 nan 8.250 nan 0.000 0.492 136 G N 0.318 109.032 108.800 -0.142 0.000 2.179 136 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 136 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 136 G C -0.027 174.812 174.900 -0.102 0.000 0.977 136 G CA 0.608 45.633 45.100 -0.125 0.000 0.641 136 G HN 0.434 nan 8.290 nan 0.000 0.533 137 R N 0.764 121.204 120.500 -0.099 0.000 2.387 137 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 137 R C -0.642 175.638 176.300 -0.034 0.000 0.958 137 R CA -0.746 55.309 56.100 -0.075 0.000 0.846 137 R CB 0.714 30.954 30.300 -0.100 0.000 1.147 137 R HN 0.107 nan 8.270 nan 0.000 0.447 138 D N 3.634 124.028 120.400 -0.011 0.000 2.586 138 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 138 D C 1.460 177.771 176.300 0.020 0.000 1.132 138 D CA 0.265 54.285 54.000 0.033 0.000 0.860 138 D CB 1.268 42.086 40.800 0.028 0.000 1.159 138 D HN 0.436 nan 8.370 nan 0.000 0.490 139 V N 3.288 123.243 119.914 0.069 0.000 2.867 139 V HA -0.186 3.934 4.120 -0.000 0.000 0.260 139 V C 2.131 178.175 176.094 -0.084 0.000 1.099 139 V CA 0.659 62.938 62.300 -0.035 0.000 1.122 139 V CB -0.515 31.351 31.823 0.071 0.000 0.708 139 V HN 0.535 nan 8.190 nan 0.000 0.490 140 I N 0.271 120.846 120.570 0.010 0.000 2.567 140 I HA -0.131 4.039 4.170 -0.000 0.000 0.257 140 I C 2.365 178.466 176.117 -0.027 0.000 1.184 140 I CA 1.471 62.776 61.300 0.009 0.000 1.451 140 I CB -0.964 37.062 38.000 0.044 0.000 1.089 140 I HN 0.379 nan 8.210 nan 0.000 0.441 141 L N 0.224 121.422 121.223 -0.042 0.000 2.465 141 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 141 L C 2.186 179.012 176.870 -0.073 0.000 1.145 141 L CA 0.745 55.556 54.840 -0.048 0.000 0.834 141 L CB -0.369 41.663 42.059 -0.045 0.000 0.944 141 L HN 0.194 nan 8.230 nan 0.000 0.451 142 K N 0.333 120.658 120.400 -0.126 0.000 2.296 142 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 142 K C 0.441 176.991 176.600 -0.083 0.000 1.048 142 K CA 0.129 56.324 56.287 -0.152 0.000 0.966 142 K CB 0.080 32.374 32.500 -0.343 0.000 0.754 142 K HN 0.016 nan 8.250 nan 0.000 0.466 143 K N 1.799 122.167 120.400 -0.054 0.000 3.071 143 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 143 K C -0.763 175.844 176.600 0.012 0.000 0.977 143 K CA 0.716 56.996 56.287 -0.010 0.000 0.721 143 K CB -1.047 31.449 32.500 -0.007 0.000 1.293 143 K HN 0.195 nan 8.250 nan 0.000 0.475 144 D N 0.226 120.644 120.400 0.029 0.000 2.414 144 D HA 0.166 4.806 4.640 -0.000 0.000 0.232 144 D C 1.114 177.513 176.300 0.165 0.000 1.070 144 D CA -0.472 53.594 54.000 0.109 0.000 0.839 144 D CB 1.362 42.265 40.800 0.172 0.000 1.079 144 D HN -0.045 nan 8.370 nan 0.000 0.521 145 V N 3.032 123.009 119.914 0.105 0.000 2.867 145 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 145 V C 1.947 178.089 176.094 0.079 0.000 1.099 145 V CA 1.037 63.386 62.300 0.082 0.000 1.122 145 V CB -0.707 31.142 31.823 0.043 0.000 0.708 145 V HN 0.423 nan 8.190 nan 0.000 0.490 146 R N -0.586 119.976 120.500 0.103 0.000 2.148 146 R HA 0.086 4.426 4.340 -0.000 0.000 0.227 146 R C 0.167 176.398 176.300 -0.115 0.000 1.103 146 R CA 0.790 56.878 56.100 -0.020 0.000 0.983 146 R CB -0.219 30.047 30.300 -0.057 0.000 0.874 146 R HN 0.528 nan 8.270 nan 0.000 0.451 147 F N 1.133 121.050 119.950 -0.055 0.000 2.404 147 F HA 0.356 4.883 4.527 -0.000 0.000 0.358 147 F C 0.227 175.993 175.800 -0.057 0.000 1.120 147 F CA -0.314 57.644 58.000 -0.070 0.000 1.144 147 F CB 0.698 39.680 39.000 -0.030 0.000 1.133 147 F HN -0.180 nan 8.300 nan 0.000 0.495 148 I N 3.876 124.453 120.570 0.011 0.000 2.534 148 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 148 I C -1.068 175.040 176.117 -0.015 0.000 1.077 148 I CA -1.017 60.291 61.300 0.013 0.000 1.051 148 I CB 2.146 40.135 38.000 -0.018 0.000 1.234 148 I HN 0.046 nan 8.210 nan 0.000 0.425 149 V N 6.690 126.632 119.914 0.046 0.000 2.389 149 V HA 0.279 4.399 4.120 -0.000 0.000 0.264 149 V C 0.521 176.656 176.094 0.068 0.000 1.049 149 V CA -0.349 61.996 62.300 0.077 0.000 0.932 149 V CB 0.809 32.751 31.823 0.198 0.000 1.011 149 V HN 0.471 nan 8.190 nan 0.000 0.475 150 L N 3.964 125.216 121.223 0.049 0.000 2.472 150 L HA 0.159 4.499 4.340 -0.000 0.000 0.260 150 L C 2.022 178.908 176.870 0.026 0.000 1.209 150 L CA 0.209 55.062 54.840 0.021 0.000 0.817 150 L CB 0.681 42.736 42.059 -0.005 0.000 1.106 150 L HN 0.833 nan 8.230 nan 0.000 0.479 151 S N 0.732 116.427 115.700 -0.007 0.000 2.387 151 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 151 S C 1.216 175.798 174.600 -0.030 0.000 1.035 151 S CA 1.638 59.831 58.200 -0.011 0.000 1.014 151 S CB -0.772 62.413 63.200 -0.026 0.000 0.836 151 S HN 0.887 nan 8.310 nan 0.000 0.466 152 N N 1.814 120.450 118.700 -0.107 0.000 2.515 152 N HA 0.046 4.786 4.740 -0.000 0.000 0.191 152 N C 0.021 175.485 175.510 -0.078 0.000 1.182 152 N CA 0.484 53.416 53.050 -0.197 0.000 0.879 152 N CB -0.880 37.306 38.487 -0.502 0.000 0.984 152 N HN 0.418 nan 8.380 nan 0.000 0.453 153 N N -1.713 117.040 118.700 0.088 0.000 2.878 153 N HA -0.194 4.546 4.740 -0.000 0.000 0.247 153 N C -1.204 174.669 175.510 0.605 0.000 1.021 153 N CA 0.672 53.910 53.050 0.313 0.000 0.873 153 N CB -1.495 37.170 38.487 0.297 0.000 1.128 153 N HN 0.335 nan 8.380 nan 0.000 0.571 154 Y N 0.662 121.097 120.300 0.224 0.000 2.301 154 Y HA 0.429 4.979 4.550 -0.000 0.000 0.328 154 Y C 0.858 176.677 175.900 -0.134 0.000 1.242 154 Y CA -0.945 57.243 58.100 0.147 0.000 1.323 154 Y CB 0.388 38.875 38.460 0.045 0.000 1.266 154 Y HN 0.048 nan 8.280 nan 0.000 0.527 155 L N 3.303 124.238 121.223 -0.480 0.000 2.265 155 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 155 L C -0.288 176.259 176.870 -0.538 0.000 1.033 155 L CA -0.368 53.994 54.840 -0.798 0.000 0.814 155 L CB 0.827 41.885 42.059 -1.669 0.000 1.203 155 L HN 0.663 nan 8.230 nan 0.000 0.423 156 Q N 5.275 124.857 119.800 -0.363 0.000 2.257 156 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 156 Q C -1.390 174.312 176.000 -0.497 0.000 0.920 156 Q CA -0.472 55.114 55.803 -0.361 0.000 0.927 156 Q CB 1.170 29.779 28.738 -0.214 0.000 1.229 156 Q HN 0.774 nan 8.270 nan 0.000 0.433 157 I N 5.018 125.216 120.570 -0.619 0.000 2.466 157 I HA 0.358 4.528 4.170 -0.000 0.000 0.279 157 I C -0.164 175.635 176.117 -0.530 0.000 1.033 157 I CA -0.764 60.061 61.300 -0.791 0.000 1.123 157 I CB 1.136 38.538 38.000 -0.996 0.000 1.237 157 I HN 0.502 nan 8.210 nan 0.000 0.460 158 R N 3.814 124.082 120.500 -0.387 0.000 2.590 158 R HA 0.185 4.525 4.340 -0.000 0.000 0.274 158 R C 0.837 177.006 176.300 -0.219 0.000 1.061 158 R CA 0.005 55.957 56.100 -0.245 0.000 1.081 158 R CB 0.422 30.625 30.300 -0.162 0.000 0.984 158 R HN 0.901 nan 8.270 nan 0.000 0.448 159 G N 3.333 112.036 108.800 -0.162 0.000 2.306 159 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 159 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 159 G C 0.303 175.121 174.900 -0.137 0.000 0.890 159 G CA 0.127 45.156 45.100 -0.119 0.000 1.298 159 G HN 0.707 nan 8.290 nan 0.000 0.445 160 I N -0.151 120.307 120.570 -0.186 0.000 2.683 160 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 160 I C 0.843 176.912 176.117 -0.081 0.000 1.175 160 I CA 0.326 61.512 61.300 -0.190 0.000 1.429 160 I CB 0.232 38.068 38.000 -0.273 0.000 1.371 160 I HN 0.331 nan 8.210 nan 0.000 0.569 161 K N 5.753 126.129 120.400 -0.039 0.000 2.166 161 K HA 0.230 4.550 4.320 -0.000 0.000 0.245 161 K C 0.487 177.109 176.600 0.036 0.000 0.967 161 K CA -0.863 55.429 56.287 0.009 0.000 0.863 161 K CB 1.586 34.105 32.500 0.032 0.000 1.107 161 K HN 0.318 nan 8.250 nan 0.000 0.436 162 K N 0.808 121.234 120.400 0.045 0.000 2.211 162 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 162 K C 1.395 178.046 176.600 0.086 0.000 1.047 162 K CA 2.043 58.367 56.287 0.061 0.000 0.935 162 K CB -0.476 32.053 32.500 0.050 0.000 0.728 162 K HN 0.771 nan 8.250 nan 0.000 0.452 163 T N -1.735 112.873 114.554 0.090 0.000 3.113 163 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 163 T C 0.863 175.675 174.700 0.186 0.000 1.143 163 T CA 0.792 62.964 62.100 0.120 0.000 1.090 163 T CB -0.069 68.859 68.868 0.101 0.000 0.922 163 T HN 0.089 nan 8.240 nan 0.000 0.521 164 D N 1.852 122.352 120.400 0.166 0.000 2.349 164 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 164 D C 1.125 177.540 176.300 0.192 0.000 1.016 164 D CA 0.149 54.268 54.000 0.198 0.000 0.870 164 D CB 0.002 40.870 40.800 0.113 0.000 0.917 164 D HN 0.805 nan 8.370 nan 0.000 0.524 165 E N 0.546 120.867 120.200 0.203 0.000 2.425 165 E HA 0.324 4.674 4.350 -0.000 0.000 0.258 165 E C 0.681 177.495 176.600 0.357 0.000 1.151 165 E CA -0.222 56.322 56.400 0.240 0.000 0.958 165 E CB 0.832 30.634 29.700 0.171 0.000 0.968 165 E HN 0.027 nan 8.360 nan 0.000 0.451 166 G N 0.322 109.328 108.800 0.343 0.000 2.334 166 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.315 166 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.315 166 G C -0.936 174.164 174.900 0.332 0.000 1.284 166 G CA -0.412 44.883 45.100 0.325 0.000 0.985 166 G HN 0.587 nan 8.290 nan 0.000 0.504 167 T N 1.220 115.901 114.554 0.212 0.000 2.761 167 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 167 T C -0.856 173.937 174.700 0.156 0.000 0.934 167 T CA 0.539 62.754 62.100 0.193 0.000 1.091 167 T CB 0.349 69.272 68.868 0.091 0.000 0.896 167 T HN 0.398 nan 8.240 nan 0.000 0.515 168 Y N 2.136 122.575 120.300 0.232 0.000 2.377 168 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 168 Y C 0.589 176.628 175.900 0.232 0.000 1.011 168 Y CA -1.112 57.168 58.100 0.300 0.000 1.093 168 Y CB 1.394 40.080 38.460 0.377 0.000 1.201 168 Y HN 0.453 nan 8.280 nan 0.000 0.455 169 R N 2.625 123.280 120.500 0.258 0.000 2.387 169 R HA 0.591 4.930 4.340 -0.000 0.000 0.314 169 R C -1.531 174.625 176.300 -0.241 0.000 0.958 169 R CA -0.511 55.594 56.100 0.008 0.000 0.846 169 R CB 0.921 31.156 30.300 -0.108 0.000 1.147 169 R HN 0.842 nan 8.270 nan 0.000 0.447 170 c N 4.867 123.123 118.600 -0.574 0.000 2.225 170 c HA 0.360 4.930 4.570 -0.000 0.000 0.328 170 c C -0.201 173.510 174.090 -0.631 0.000 1.187 170 c CA -0.305 55.385 56.329 -1.064 0.000 1.665 170 c CB -0.205 41.619 42.510 -1.143 0.000 2.253 170 c HN 0.901 nan 8.230 nan 0.000 0.497 171 E N 3.815 123.817 120.200 -0.330 0.000 2.171 171 E HA 0.595 4.945 4.350 -0.000 0.000 0.271 171 E C -0.134 176.575 176.600 0.182 0.000 0.916 171 E CA -0.278 56.115 56.400 -0.012 0.000 0.774 171 E CB 1.643 31.326 29.700 -0.027 0.000 1.128 171 E HN 0.896 nan 8.360 nan 0.000 0.403 172 G N 3.832 112.894 108.800 0.435 0.000 2.461 172 G HA2 0.564 4.524 3.960 -0.000 0.000 0.323 172 G HA3 0.564 4.524 3.960 -0.000 0.000 0.323 172 G C -0.793 174.201 174.900 0.157 0.000 1.229 172 G CA -0.538 44.714 45.100 0.254 0.000 0.941 172 G HN 0.462 nan 8.290 nan 0.000 0.477 173 R N 0.803 121.357 120.500 0.090 0.000 2.771 173 R HA 0.520 4.860 4.340 -0.000 0.000 0.274 173 R C -1.120 175.210 176.300 0.049 0.000 0.987 173 R CA -0.883 55.260 56.100 0.073 0.000 0.908 173 R CB 2.669 33.009 30.300 0.067 0.000 1.213 173 R HN 0.414 nan 8.270 nan 0.000 0.468 174 I N 3.866 124.465 120.570 0.048 0.000 2.537 174 I HA 0.100 4.270 4.170 -0.000 0.000 0.276 174 I C 1.312 177.453 176.117 0.040 0.000 1.063 174 I CA -0.217 61.109 61.300 0.042 0.000 1.144 174 I CB 1.410 39.439 38.000 0.048 0.000 1.252 174 I HN 0.558 nan 8.210 nan 0.000 0.480 175 L N 4.026 125.270 121.223 0.036 0.000 1.991 175 L HA -0.306 4.034 4.340 -0.000 0.000 0.221 175 L C 2.721 179.607 176.870 0.027 0.000 1.079 175 L CA 2.276 57.135 54.840 0.031 0.000 0.778 175 L CB -0.583 41.492 42.059 0.027 0.000 0.893 175 L HN 0.749 nan 8.230 nan 0.000 0.437 176 A N -0.393 122.442 122.820 0.025 0.000 1.978 176 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 176 A C 2.313 179.909 177.584 0.019 0.000 1.170 176 A CA 1.559 53.608 52.037 0.020 0.000 0.636 176 A CB -0.425 18.586 19.000 0.018 0.000 0.810 176 A HN 0.416 nan 8.150 nan 0.000 0.448 177 R N -1.830 118.686 120.500 0.026 0.000 2.290 177 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 177 R C 1.276 177.595 176.300 0.031 0.000 0.913 177 R CA 0.574 56.690 56.100 0.026 0.000 1.040 177 R CB -0.017 30.306 30.300 0.038 0.000 0.992 177 R HN 0.681 nan 8.270 nan 0.000 0.500 178 G N 2.230 111.051 108.800 0.034 0.000 2.168 178 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 178 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 178 G C -0.294 174.634 174.900 0.048 0.000 0.997 178 G CA 0.277 45.399 45.100 0.037 0.000 0.708 178 G HN 0.397 nan 8.290 nan 0.000 0.520 179 E N -0.550 119.683 120.200 0.055 0.000 2.313 179 E HA 0.681 5.031 4.350 -0.000 0.000 0.276 179 E C 0.131 176.777 176.600 0.076 0.000 1.031 179 E CA -0.283 56.158 56.400 0.068 0.000 0.857 179 E CB 1.864 31.611 29.700 0.079 0.000 1.040 179 E HN 0.457 nan 8.360 nan 0.000 0.408 180 I N 2.198 122.823 120.570 0.093 0.000 2.841 180 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 180 I C -1.737 174.483 176.117 0.171 0.000 1.304 180 I CA -0.578 60.802 61.300 0.133 0.000 1.019 180 I CB 2.113 40.196 38.000 0.138 0.000 1.282 180 I HN 0.465 nan 8.210 nan 0.000 0.432 181 N N 4.633 123.493 118.700 0.267 0.000 2.823 181 N HA 0.693 5.433 4.740 -0.000 0.000 0.251 181 N C -1.792 174.034 175.510 0.527 0.000 1.392 181 N CA -0.199 53.034 53.050 0.306 0.000 0.864 181 N CB 2.209 40.851 38.487 0.258 0.000 1.481 181 N HN 0.576 nan 8.380 nan 0.000 0.508 182 F N -1.267 118.748 119.950 0.108 0.000 2.817 182 F HA 0.691 5.218 4.527 0.000 0.000 0.317 182 F C -1.654 173.728 175.800 -0.696 0.000 1.168 182 F CA -0.853 56.801 58.000 -0.578 0.000 0.911 182 F CB 1.129 39.951 39.000 -0.296 0.000 1.337 182 F HN 0.054 nan 8.300 nan 0.000 0.464 183 K N 1.565 121.636 120.400 -0.549 0.000 2.553 183 K HA 0.289 4.609 4.320 -0.000 0.000 0.250 183 K C -2.054 174.518 176.600 -0.045 0.000 0.953 183 K CA -0.548 55.557 56.287 -0.303 0.000 0.800 183 K CB 2.300 34.553 32.500 -0.411 0.000 1.243 183 K HN 0.706 nan 8.250 nan 0.000 0.435 184 D N 2.770 123.227 120.400 0.095 0.000 2.210 184 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 184 D C -0.041 176.323 176.300 0.107 0.000 1.078 184 D CA -0.173 53.895 54.000 0.113 0.000 0.875 184 D CB 1.376 42.254 40.800 0.131 0.000 1.175 184 D HN 0.337 nan 8.370 nan 0.000 0.440 185 I N 1.581 122.253 120.570 0.170 0.000 2.436 185 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 185 I C 0.124 176.373 176.117 0.219 0.000 1.010 185 I CA -0.718 60.694 61.300 0.185 0.000 1.098 185 I CB 2.153 40.297 38.000 0.240 0.000 1.266 185 I HN 0.064 nan 8.210 nan 0.000 0.434 186 Q N 5.896 125.789 119.800 0.155 0.000 2.361 186 Q HA 0.361 4.701 4.340 -0.000 0.000 0.250 186 Q C -1.343 174.753 176.000 0.159 0.000 1.023 186 Q CA -0.472 55.425 55.803 0.158 0.000 0.915 186 Q CB 1.110 29.908 28.738 0.100 0.000 1.238 186 Q HN 0.502 nan 8.270 nan 0.000 0.451 187 V N 6.145 126.199 119.914 0.234 0.000 2.432 187 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 187 V C 0.075 176.276 176.094 0.179 0.000 1.043 187 V CA -0.454 61.971 62.300 0.208 0.000 0.925 187 V CB 1.052 32.983 31.823 0.179 0.000 0.985 187 V HN 0.698 nan 8.190 nan 0.000 0.466 188 I N 6.329 126.973 120.570 0.123 0.000 2.441 188 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 188 I C 0.147 176.333 176.117 0.116 0.000 0.994 188 I CA -0.349 61.005 61.300 0.090 0.000 1.144 188 I CB 1.671 39.685 38.000 0.023 0.000 1.314 188 I HN 0.484 nan 8.210 nan 0.000 0.445 189 V N 0.000 119.978 119.914 0.106 0.000 2.409 189 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 189 V CA 0.000 62.362 62.300 0.104 0.000 1.235 189 V CB 0.000 31.880 31.823 0.094 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556