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 3of9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAPRSVDWRE KGYVTPVKNQ GQcGSCWAFS ATGALEGQMF RKTGRLISLS DATA SEQUENCE EQNLVDcSGP QGNEGcNGGL MDYAFQYVQD NGGLDSEESY PYEATEEScK DATA SEQUENCE YNPKYSVAND TGFVDIPKQE KALMKAVATV GPISVAIDAG HESFLFYKEG DATA SEQUENCE IYFEPDcSSE DMDHGVLVVG YGFESTESDN NKYWLVKNSW GEEWGMGGYV DATA SEQUENCE KMAKDRRNHc GIASAASYPT V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 A N -0.961 121.898 122.820 0.066 0.000 2.770 2 A HA 0.057 4.384 4.320 0.010 0.000 0.674 2 A C -2.376 175.272 177.584 0.105 0.000 0.315 2 A CA 0.001 52.102 52.037 0.108 0.000 0.133 2 A CB -2.514 16.592 19.000 0.177 0.000 3.903 2 A HN 0.666 nan 8.150 nan 0.000 0.543 3 P HA 0.297 nan 4.420 nan 0.000 0.270 3 P C 0.770 178.147 177.300 0.127 0.000 1.227 3 P CA -0.319 62.809 63.100 0.046 0.000 0.788 3 P CB 0.363 32.026 31.700 -0.062 0.000 0.926 4 R N -0.462 120.090 120.500 0.087 0.000 2.240 4 R HA 0.195 4.541 4.340 0.010 0.000 0.203 4 R C 0.115 176.510 176.300 0.158 0.000 1.011 4 R CA 0.638 56.839 56.100 0.168 0.000 1.007 4 R CB -0.395 29.998 30.300 0.155 0.000 0.911 4 R HN 0.392 nan 8.270 nan 0.000 0.468 5 S N -0.416 115.223 115.700 -0.101 0.000 2.536 5 S HA 0.576 5.052 4.470 0.010 0.000 0.271 5 S C -1.058 173.188 174.600 -0.590 0.000 1.134 5 S CA -0.671 57.310 58.200 -0.365 0.000 0.897 5 S CB 3.098 66.144 63.200 -0.258 0.000 1.094 5 S HN -0.164 nan 8.310 nan 0.000 0.473 6 V N 2.109 121.519 119.914 -0.840 0.000 2.808 6 V HA 0.638 4.764 4.120 0.010 0.000 0.308 6 V C -1.553 174.188 176.094 -0.588 0.000 1.099 6 V CA -0.597 61.225 62.300 -0.798 0.000 0.920 6 V CB 2.245 33.481 31.823 -0.977 0.000 1.014 6 V HN 0.923 nan 8.190 nan 0.000 0.425 7 D N 2.377 122.445 120.400 -0.554 0.000 2.319 7 D HA 0.251 4.897 4.640 0.010 0.000 0.237 7 D C 0.065 176.185 176.300 -0.300 0.000 1.353 7 D CA -0.414 53.395 54.000 -0.319 0.000 0.992 7 D CB 0.875 41.556 40.800 -0.198 0.000 1.368 7 D HN 0.492 nan 8.370 nan 0.000 0.564 8 W N 2.273 123.504 121.300 -0.114 0.000 2.525 8 W HA 0.012 4.677 4.660 0.009 0.000 0.259 8 W C 2.139 178.638 176.519 -0.033 0.000 1.253 8 W CA -0.007 57.236 57.345 -0.170 0.000 1.262 8 W CB 0.203 29.500 29.460 -0.273 0.000 1.122 8 W HN 0.259 nan 8.180 nan 0.000 0.607 9 R N 0.751 121.352 120.500 0.168 0.000 2.120 9 R HA -0.185 4.162 4.340 0.010 0.000 0.234 9 R C 1.976 178.317 176.300 0.069 0.000 1.123 9 R CA 1.725 57.891 56.100 0.110 0.000 0.975 9 R CB -0.588 29.734 30.300 0.037 0.000 0.866 9 R HN 0.433 nan 8.270 nan 0.000 0.446 10 E N 0.575 120.791 120.200 0.027 0.000 2.418 10 E HA -0.126 4.230 4.350 0.010 0.000 0.197 10 E C 1.008 177.658 176.600 0.083 0.000 1.026 10 E CA 0.858 57.267 56.400 0.015 0.000 0.862 10 E CB 0.219 29.891 29.700 -0.047 0.000 0.799 10 E HN 0.005 nan 8.360 nan 0.000 0.518 11 K N -0.113 120.400 120.400 0.188 0.000 2.358 11 K HA 0.160 4.486 4.320 0.010 0.000 0.200 11 K C 0.841 177.661 176.600 0.366 0.000 1.030 11 K CA 0.560 57.058 56.287 0.351 0.000 1.097 11 K CB 1.274 34.104 32.500 0.551 0.000 0.862 11 K HN 0.312 nan 8.250 nan 0.000 0.534 12 G N 1.165 110.035 108.800 0.117 0.000 2.130 12 G HA2 -0.276 3.690 3.960 0.010 0.000 0.216 12 G HA3 -0.276 3.690 3.960 0.010 0.000 0.216 12 G C 0.336 174.681 174.900 -0.925 0.000 0.999 12 G CA -0.110 44.813 45.100 -0.295 0.000 0.686 12 G HN 0.270 nan 8.290 nan 0.000 0.515 13 Y N -0.494 119.498 120.300 -0.514 0.000 2.500 13 Y HA 0.435 4.991 4.550 0.010 0.000 0.270 13 Y C 1.326 177.097 175.900 -0.215 0.000 1.134 13 Y CA 0.441 58.286 58.100 -0.426 0.000 1.293 13 Y CB 0.947 39.392 38.460 -0.025 0.000 1.063 13 Y HN 0.206 nan 8.280 nan 0.000 0.534 14 V N 0.770 120.690 119.914 0.011 0.000 2.531 14 V HA 0.281 4.407 4.120 0.010 0.000 0.301 14 V C 0.137 176.254 176.094 0.039 0.000 1.034 14 V CA -1.195 61.153 62.300 0.079 0.000 0.865 14 V CB 1.427 33.358 31.823 0.180 0.000 0.995 14 V HN 0.186 nan 8.190 nan 0.000 0.424 15 T N 3.604 118.183 114.554 0.040 0.000 2.828 15 T HA 0.488 4.844 4.350 0.010 0.000 0.290 15 T C -2.394 172.349 174.700 0.072 0.000 1.019 15 T CA -1.437 60.687 62.100 0.039 0.000 1.031 15 T CB 0.969 69.856 68.868 0.032 0.000 1.001 15 T HN 0.443 nan 8.240 nan 0.000 0.531 16 P HA 0.231 nan 4.420 nan 0.000 0.272 16 P C -0.372 176.969 177.300 0.068 0.000 1.240 16 P CA -0.674 62.480 63.100 0.089 0.000 0.791 16 P CB 0.244 31.987 31.700 0.072 0.000 0.978 17 V N 2.282 122.237 119.914 0.068 0.000 2.617 17 V HA -0.066 4.060 4.120 0.010 0.000 0.304 17 V C 0.894 176.983 176.094 -0.008 0.000 1.040 17 V CA 0.916 63.209 62.300 -0.012 0.000 1.149 17 V CB -0.556 31.259 31.823 -0.013 0.000 0.914 17 V HN 0.490 nan 8.190 nan 0.000 0.487 18 K N 3.527 123.893 120.400 -0.057 0.000 2.288 18 K HA 0.494 4.820 4.320 0.010 0.000 0.234 18 K C -0.311 176.155 176.600 -0.223 0.000 1.037 18 K CA -0.993 55.254 56.287 -0.068 0.000 0.914 18 K CB 0.786 33.332 32.500 0.077 0.000 1.197 18 K HN 0.546 nan 8.250 nan 0.000 0.471 19 N N 1.528 120.073 118.700 -0.259 0.000 2.549 19 N HA 0.009 4.755 4.740 0.010 0.000 0.281 19 N C -0.020 175.296 175.510 -0.322 0.000 1.084 19 N CA -0.225 52.683 53.050 -0.237 0.000 0.862 19 N CB 1.428 39.890 38.487 -0.042 0.000 1.333 19 N HN 0.663 nan 8.380 nan 0.000 0.523 20 Q N 2.397 121.872 119.800 -0.541 0.000 2.369 20 Q HA 0.153 4.500 4.340 0.010 0.000 0.206 20 Q C 0.953 177.051 176.000 0.163 0.000 0.963 20 Q CA 0.737 56.341 55.803 -0.331 0.000 0.894 20 Q CB -0.032 28.487 28.738 -0.365 0.000 0.965 20 Q HN 0.670 nan 8.270 nan 0.000 0.475 21 G N 1.868 110.688 108.800 0.034 0.000 2.552 21 G HA2 -0.416 3.550 3.960 0.010 0.000 0.265 21 G HA3 -0.416 3.550 3.960 0.010 0.000 0.265 21 G C -0.360 174.526 174.900 -0.024 0.000 1.234 21 G CA 0.252 45.368 45.100 0.026 0.000 0.944 21 G HN 0.512 nan 8.290 nan 0.000 0.568 22 Q N -0.284 119.503 119.800 -0.022 0.000 3.207 22 Q HA 0.509 4.855 4.340 0.010 0.000 0.335 22 Q C -0.145 175.852 176.000 -0.006 0.000 1.374 22 Q CA 0.217 55.994 55.803 -0.043 0.000 1.023 22 Q CB -0.410 28.298 28.738 -0.050 0.000 1.576 22 Q HN 1.110 nan 8.270 nan 0.000 0.515 23 c N 0.514 119.137 118.600 0.038 0.000 2.701 23 c HA 0.735 5.311 4.570 0.010 0.000 0.336 23 c C 0.784 174.943 174.090 0.115 0.000 1.123 23 c CA -0.500 55.881 56.329 0.087 0.000 1.326 23 c CB 1.088 43.683 42.510 0.142 0.000 1.833 23 c HN 0.724 nan 8.230 nan 0.000 0.473 24 G N 3.765 112.640 108.800 0.125 0.000 3.316 24 G HA2 0.326 4.292 3.960 0.010 0.000 0.255 24 G HA3 0.326 4.292 3.960 0.010 0.000 0.255 24 G C 0.744 175.797 174.900 0.254 0.000 0.880 24 G CA 0.472 45.670 45.100 0.163 0.000 1.956 24 G HN 1.318 nan 8.290 nan 0.000 0.634 25 S N -1.138 114.652 115.700 0.151 0.000 2.601 25 S HA -0.023 4.453 4.470 0.010 0.000 0.244 25 S C 2.070 176.527 174.600 -0.239 0.000 1.001 25 S CA 0.170 58.282 58.200 -0.148 0.000 0.984 25 S CB -0.825 62.361 63.200 -0.023 0.000 0.842 25 S HN 0.752 nan 8.310 nan 0.000 0.474 26 C N 1.306 120.640 119.300 0.057 0.000 2.403 26 C HA -0.097 4.369 4.460 0.010 0.000 0.277 26 C C 2.695 177.672 174.990 -0.022 0.000 1.248 26 C CA 0.734 59.813 59.018 0.101 0.000 1.762 26 C CB -2.053 25.862 27.740 0.293 0.000 2.014 26 C HN 0.879 nan 8.230 nan 0.000 0.486 27 W N 2.381 123.688 121.300 0.013 0.000 2.342 27 W HA -0.012 4.655 4.660 0.011 0.000 0.297 27 W C 2.212 178.658 176.519 -0.122 0.000 1.213 27 W CA 1.432 58.719 57.345 -0.096 0.000 1.251 27 W CB -1.520 27.864 29.460 -0.126 0.000 1.136 27 W HN 0.500 nan 8.180 nan 0.000 0.526 28 A N 0.716 122.914 122.820 -1.037 0.000 1.929 28 A HA -0.029 4.297 4.320 0.010 0.000 0.216 28 A C 1.847 179.065 177.584 -0.610 0.000 1.176 28 A CA 1.228 52.659 52.037 -1.011 0.000 0.628 28 A CB -1.311 16.792 19.000 -1.496 0.000 0.816 28 A HN 0.203 nan 8.150 nan 0.000 0.444 29 F N 0.009 119.689 119.950 -0.450 0.000 2.186 29 F HA -0.099 4.436 4.527 0.014 0.000 0.299 29 F C 2.922 178.598 175.800 -0.208 0.000 1.090 29 F CA 1.407 59.221 58.000 -0.310 0.000 1.307 29 F CB -0.400 38.416 39.000 -0.308 0.000 1.019 29 F HN 0.267 nan 8.300 nan 0.000 0.489 30 S N 0.020 115.701 115.700 -0.033 0.000 2.368 30 S HA -0.174 4.302 4.470 0.010 0.000 0.225 30 S C 2.295 176.906 174.600 0.019 0.000 1.030 30 S CA 1.192 59.371 58.200 -0.036 0.000 0.999 30 S CB -0.507 62.648 63.200 -0.075 0.000 0.844 30 S HN 0.285 nan 8.310 nan 0.000 0.459 31 A N 0.965 123.762 122.820 -0.038 0.000 1.873 31 A HA -0.049 4.277 4.320 0.010 0.000 0.215 31 A C 2.498 180.184 177.584 0.170 0.000 1.186 31 A CA 2.308 54.377 52.037 0.052 0.000 0.616 31 A CB -1.697 17.186 19.000 -0.195 0.000 0.823 31 A HN 0.779 nan 8.150 nan 0.000 0.442 32 T N -2.410 112.137 114.554 -0.011 0.000 2.788 32 T HA -0.003 4.353 4.350 0.010 0.000 0.268 32 T C 1.905 176.628 174.700 0.037 0.000 1.044 32 T CA 1.647 63.739 62.100 -0.013 0.000 1.139 32 T CB -0.990 67.785 68.868 -0.155 0.000 0.867 32 T HN 0.430 nan 8.240 nan 0.000 0.454 33 G N 1.529 110.352 108.800 0.038 0.000 2.446 33 G HA2 -0.006 3.960 3.960 0.010 0.000 0.217 33 G HA3 -0.006 3.960 3.960 0.010 0.000 0.217 33 G C 1.950 176.904 174.900 0.090 0.000 1.168 33 G CA 1.005 46.141 45.100 0.059 0.000 0.771 33 G HN 0.762 nan 8.290 nan 0.000 0.551 34 A N 0.074 122.978 122.820 0.140 0.000 1.930 34 A HA 0.115 4.441 4.320 0.010 0.000 0.217 34 A C 2.353 179.985 177.584 0.079 0.000 1.175 34 A CA 1.618 53.735 52.037 0.134 0.000 0.627 34 A CB -0.393 18.751 19.000 0.240 0.000 0.815 34 A HN 0.397 nan 8.150 nan 0.000 0.443 35 L N -0.004 121.291 121.223 0.119 0.000 2.109 35 L HA -0.073 4.274 4.340 0.010 0.000 0.207 35 L C 2.135 179.040 176.870 0.058 0.000 1.086 35 L CA 2.069 56.951 54.840 0.071 0.000 0.760 35 L CB -0.595 41.541 42.059 0.128 0.000 0.910 35 L HN 0.505 nan 8.230 nan 0.000 0.437 36 E N -0.769 119.469 120.200 0.064 0.000 2.058 36 E HA -0.198 4.159 4.350 0.010 0.000 0.194 36 E C 2.079 178.717 176.600 0.064 0.000 0.997 36 E CA 1.143 57.576 56.400 0.055 0.000 0.801 36 E CB -0.540 29.185 29.700 0.042 0.000 0.746 36 E HN 0.647 nan 8.360 nan 0.000 0.450 37 G N 0.674 109.518 108.800 0.074 0.000 2.418 37 G HA2 -0.266 3.700 3.960 0.010 0.000 0.217 37 G HA3 -0.266 3.700 3.960 0.010 0.000 0.217 37 G C 1.527 176.475 174.900 0.081 0.000 1.158 37 G CA 0.458 45.633 45.100 0.124 0.000 0.771 37 G HN 0.090 nan 8.290 nan 0.000 0.545 38 Q N -0.387 119.429 119.800 0.026 0.000 2.187 38 Q HA 0.129 4.476 4.340 0.010 0.000 0.199 38 Q C 2.698 178.687 176.000 -0.018 0.000 0.957 38 Q CA 0.502 56.299 55.803 -0.010 0.000 0.857 38 Q CB -0.300 28.424 28.738 -0.024 0.000 0.929 38 Q HN 0.365 nan 8.270 nan 0.000 0.453 39 M N -0.565 119.039 119.600 0.008 0.000 2.175 39 M HA -0.096 4.391 4.480 0.010 0.000 0.264 39 M C 1.992 178.279 176.300 -0.022 0.000 1.063 39 M CA 0.961 56.263 55.300 0.003 0.000 1.119 39 M CB -0.955 31.665 32.600 0.033 0.000 1.377 39 M HN 0.121 nan 8.290 nan 0.000 0.415 40 F N 1.001 120.842 119.950 -0.180 0.000 2.146 40 F HA -0.164 4.369 4.527 0.012 0.000 0.298 40 F C 2.616 178.192 175.800 -0.373 0.000 1.096 40 F CA 1.599 59.423 58.000 -0.294 0.000 1.275 40 F CB -0.357 38.389 39.000 -0.424 0.000 1.008 40 F HN 0.056 nan 8.300 nan 0.000 0.480 41 R N 0.771 121.057 120.500 -0.358 0.000 2.083 41 R HA -0.231 4.115 4.340 0.010 0.000 0.237 41 R C 2.474 178.625 176.300 -0.250 0.000 1.137 41 R CA 2.089 58.011 56.100 -0.298 0.000 0.951 41 R CB -0.428 29.840 30.300 -0.054 0.000 0.851 41 R HN 0.324 nan 8.270 nan 0.000 0.434 42 K N -0.653 119.642 120.400 -0.174 0.000 2.057 42 K HA -0.101 4.225 4.320 0.010 0.000 0.206 42 K C 1.546 178.054 176.600 -0.153 0.000 1.050 42 K CA 1.911 58.123 56.287 -0.125 0.000 0.935 42 K CB 0.064 32.520 32.500 -0.073 0.000 0.715 42 K HN 0.415 nan 8.250 nan 0.000 0.439 43 T N -4.808 109.630 114.554 -0.193 0.000 2.975 43 T HA 0.245 4.602 4.350 0.010 0.000 0.257 43 T C 1.182 175.742 174.700 -0.232 0.000 1.003 43 T CA 0.501 62.504 62.100 -0.160 0.000 0.932 43 T CB 0.788 69.602 68.868 -0.090 0.000 1.087 43 T HN 0.357 nan 8.240 nan 0.000 0.512 44 G N 1.811 110.335 108.800 -0.461 0.000 2.162 44 G HA2 -0.243 3.724 3.960 0.010 0.000 0.260 44 G HA3 -0.243 3.724 3.960 0.010 0.000 0.260 44 G C 0.051 174.788 174.900 -0.272 0.000 0.976 44 G CA -0.001 44.732 45.100 -0.612 0.000 0.655 44 G HN 0.687 nan 8.290 nan 0.000 0.533 45 R N -0.617 119.836 120.500 -0.077 0.000 2.437 45 R HA 0.575 4.921 4.340 0.010 0.000 0.310 45 R C -0.944 175.516 176.300 0.267 0.000 0.955 45 R CA -0.941 55.233 56.100 0.123 0.000 0.851 45 R CB 1.654 31.984 30.300 0.050 0.000 1.161 45 R HN 0.144 nan 8.270 nan 0.000 0.446 46 L N 5.652 127.040 121.223 0.274 0.000 2.265 46 L HA 0.497 4.844 4.340 0.010 0.000 0.289 46 L C -1.002 175.912 176.870 0.074 0.000 1.033 46 L CA -0.073 54.850 54.840 0.139 0.000 0.814 46 L CB 0.870 42.902 42.059 -0.046 0.000 1.203 46 L HN 0.548 nan 8.230 nan 0.000 0.423 47 I N 3.718 124.326 120.570 0.064 0.000 2.478 47 I HA 0.246 4.422 4.170 0.010 0.000 0.287 47 I C 0.068 176.209 176.117 0.040 0.000 1.042 47 I CA -0.583 60.749 61.300 0.052 0.000 1.067 47 I CB 2.031 40.066 38.000 0.060 0.000 1.233 47 I HN 0.554 nan 8.210 nan 0.000 0.431 48 S N 6.668 122.387 115.700 0.031 0.000 2.537 48 S HA 0.404 4.880 4.470 0.010 0.000 0.286 48 S C -0.280 174.329 174.600 0.015 0.000 1.299 48 S CA -0.095 58.116 58.200 0.019 0.000 1.067 48 S CB 0.175 63.387 63.200 0.020 0.000 0.864 48 S HN 0.379 nan 8.310 nan 0.000 0.494 49 L N 3.324 124.541 121.223 -0.009 0.000 2.332 49 L HA 0.495 4.842 4.340 0.010 0.000 0.269 49 L C 0.469 177.287 176.870 -0.087 0.000 1.016 49 L CA -0.801 54.030 54.840 -0.016 0.000 0.809 49 L CB 1.683 43.739 42.059 -0.004 0.000 1.280 49 L HN 0.570 nan 8.230 nan 0.000 0.447 50 S N 0.012 115.660 115.700 -0.087 0.000 2.416 50 S HA 0.135 4.611 4.470 0.010 0.000 0.287 50 S C 0.605 175.009 174.600 -0.326 0.000 1.139 50 S CA -0.536 57.557 58.200 -0.177 0.000 1.058 50 S CB 0.558 63.662 63.200 -0.160 0.000 0.967 50 S HN 0.608 nan 8.310 nan 0.000 0.495 51 E N 3.248 123.168 120.200 -0.467 0.000 2.152 51 E HA -0.091 4.265 4.350 0.010 0.000 0.192 51 E C 1.868 178.202 176.600 -0.443 0.000 0.983 51 E CA 0.784 56.781 56.400 -0.672 0.000 0.818 51 E CB -0.105 28.764 29.700 -1.385 0.000 0.758 51 E HN 0.697 nan 8.360 nan 0.000 0.467 52 Q N 0.816 120.453 119.800 -0.272 0.000 2.084 52 Q HA -0.152 4.195 4.340 0.010 0.000 0.202 52 Q C 1.754 177.411 176.000 -0.573 0.000 0.978 52 Q CA 1.842 57.498 55.803 -0.245 0.000 0.844 52 Q CB -0.336 28.339 28.738 -0.105 0.000 0.898 52 Q HN 0.395 nan 8.270 nan 0.000 0.426 53 N N -1.179 116.932 118.700 -0.982 0.000 2.061 53 N HA -0.195 4.551 4.740 0.010 0.000 0.193 53 N C 1.550 176.813 175.510 -0.411 0.000 1.030 53 N CA 1.363 53.925 53.050 -0.814 0.000 0.856 53 N CB -0.090 38.126 38.487 -0.452 0.000 1.023 53 N HN 0.271 nan 8.380 nan 0.000 0.424 54 L N -0.014 120.984 121.223 -0.374 0.000 2.056 54 L HA -0.112 4.234 4.340 0.010 0.000 0.207 54 L C 2.354 179.157 176.870 -0.112 0.000 1.078 54 L CA 0.588 55.243 54.840 -0.309 0.000 0.749 54 L CB -0.418 41.484 42.059 -0.262 0.000 0.901 54 L HN 0.094 nan 8.230 nan 0.000 0.433 55 V N 0.019 119.850 119.914 -0.138 0.000 2.332 55 V HA -0.304 3.822 4.120 0.010 0.000 0.248 55 V C 2.005 178.132 176.094 0.056 0.000 1.055 55 V CA 2.010 64.345 62.300 0.058 0.000 1.038 55 V CB -0.494 31.332 31.823 0.006 0.000 0.651 55 V HN 0.453 nan 8.190 nan 0.000 0.450 56 D N -1.256 119.134 120.400 -0.017 0.000 2.234 56 D HA -0.059 4.588 4.640 0.010 0.000 0.205 56 D C 1.778 178.082 176.300 0.007 0.000 0.962 56 D CA 1.321 55.344 54.000 0.039 0.000 0.855 56 D CB -0.030 40.853 40.800 0.139 0.000 0.951 56 D HN 0.504 nan 8.370 nan 0.000 0.500 57 c N -0.186 118.345 118.600 -0.115 0.000 3.364 57 c HA 0.135 4.711 4.570 0.010 0.000 0.340 57 c C 1.930 175.835 174.090 -0.309 0.000 1.336 57 c CA -0.071 56.160 56.329 -0.163 0.000 1.778 57 c CB -0.303 42.114 42.510 -0.154 0.000 2.398 57 c HN 0.255 nan 8.230 nan 0.000 0.667 58 S N 0.715 116.180 115.700 -0.392 0.000 2.614 58 S HA 0.201 4.677 4.470 0.010 0.000 0.230 58 S C 1.547 176.073 174.600 -0.124 0.000 0.952 58 S CA 0.646 58.678 58.200 -0.279 0.000 0.949 58 S CB -0.270 62.759 63.200 -0.284 0.000 0.786 58 S HN 0.542 nan 8.310 nan 0.000 0.478 59 G N 3.236 111.984 108.800 -0.087 0.000 2.440 59 G HA2 -0.124 3.842 3.960 0.010 0.000 0.218 59 G HA3 -0.124 3.842 3.960 0.010 0.000 0.218 59 G C -0.675 174.166 174.900 -0.097 0.000 1.154 59 G CA 0.750 45.799 45.100 -0.085 0.000 0.767 59 G HN 0.533 nan 8.290 nan 0.000 0.552 60 P HA -0.070 nan 4.420 nan 0.000 0.218 60 P C 1.546 178.772 177.300 -0.124 0.000 1.148 60 P CA 1.050 64.116 63.100 -0.056 0.000 0.822 60 P CB 0.053 31.757 31.700 0.006 0.000 0.784 61 Q N -2.026 117.683 119.800 -0.150 0.000 2.451 61 Q HA 0.244 4.590 4.340 0.010 0.000 0.206 61 Q C 1.498 177.059 176.000 -0.732 0.000 0.947 61 Q CA 1.111 56.732 55.803 -0.303 0.000 0.937 61 Q CB -0.451 28.201 28.738 -0.144 0.000 1.025 61 Q HN 0.276 nan 8.270 nan 0.000 0.511 62 G N -1.023 107.459 108.800 -0.530 0.000 2.229 62 G HA2 -0.182 3.784 3.960 0.010 0.000 0.189 62 G HA3 -0.182 3.784 3.960 0.010 0.000 0.189 62 G C 0.043 174.796 174.900 -0.244 0.000 1.000 62 G CA -0.450 44.310 45.100 -0.567 0.000 0.663 62 G HN 0.206 nan 8.290 nan 0.000 0.493 63 N N 0.910 119.454 118.700 -0.260 0.000 2.444 63 N HA 0.427 5.173 4.740 0.010 0.000 0.255 63 N C 0.443 175.794 175.510 -0.264 0.000 1.255 63 N CA 0.284 53.099 53.050 -0.392 0.000 0.933 63 N CB 0.655 38.711 38.487 -0.720 0.000 1.143 63 N HN 0.487 nan 8.380 nan 0.000 0.453 64 E N 0.147 120.186 120.200 -0.268 0.000 2.989 64 E HA 0.259 4.615 4.350 0.010 0.000 0.207 64 E C 0.869 177.494 176.600 0.043 0.000 0.989 64 E CA -0.471 55.876 56.400 -0.089 0.000 1.186 64 E CB 0.113 29.766 29.700 -0.078 0.000 1.141 64 E HN 0.814 nan 8.360 nan 0.000 0.454 65 G N 0.956 109.852 108.800 0.160 0.000 2.583 65 G HA2 -0.411 3.555 3.960 0.010 0.000 0.292 65 G HA3 -0.411 3.555 3.960 0.010 0.000 0.292 65 G C 1.050 176.171 174.900 0.368 0.000 1.203 65 G CA 0.229 45.502 45.100 0.288 0.000 0.987 65 G HN 0.435 nan 8.290 nan 0.000 0.554 66 c N 1.208 119.937 118.600 0.215 0.000 2.539 66 c HA 0.180 4.756 4.570 0.010 0.000 0.271 66 c C 2.346 176.538 174.090 0.171 0.000 1.412 66 c CA 1.074 57.520 56.329 0.193 0.000 1.729 66 c CB -2.037 40.538 42.510 0.109 0.000 1.739 66 c HN 0.589 nan 8.230 nan 0.000 0.570 67 N N 0.155 118.944 118.700 0.149 0.000 2.373 67 N HA 0.349 5.095 4.740 0.010 0.000 0.181 67 N C 0.684 176.250 175.510 0.093 0.000 1.082 67 N CA 0.717 53.821 53.050 0.090 0.000 0.885 67 N CB 0.315 38.827 38.487 0.041 0.000 0.977 67 N HN 0.549 nan 8.380 nan 0.000 0.462 68 G N -1.456 107.444 108.800 0.167 0.000 2.347 68 G HA2 0.403 4.369 3.960 0.010 0.000 0.477 68 G HA3 0.403 4.369 3.960 0.010 0.000 0.477 68 G C -0.841 173.819 174.900 -0.400 0.000 1.349 68 G CA -0.649 44.503 45.100 0.085 0.000 1.000 68 G HN 0.409 nan 8.290 nan 0.000 0.605 69 G N -1.614 106.726 108.800 -0.767 0.000 2.320 69 G HA2 0.639 4.606 3.960 0.010 0.000 0.296 69 G HA3 0.639 4.606 3.960 0.010 0.000 0.296 69 G C -1.751 172.679 174.900 -0.783 0.000 1.306 69 G CA -0.453 43.877 45.100 -1.283 0.000 0.836 69 G HN 1.220 nan 8.290 nan 0.000 0.517 70 L N 0.446 121.239 121.223 -0.717 0.000 2.381 70 L HA 0.383 4.729 4.340 0.010 0.000 0.268 70 L C 1.169 177.804 176.870 -0.391 0.000 0.997 70 L CA -0.998 53.523 54.840 -0.531 0.000 0.818 70 L CB 2.148 43.661 42.059 -0.909 0.000 1.310 70 L HN 0.620 nan 8.230 nan 0.000 0.416 71 M N 0.513 119.901 119.600 -0.353 0.000 2.117 71 M HA -0.159 4.327 4.480 0.010 0.000 0.262 71 M C 1.323 177.039 176.300 -0.973 0.000 1.065 71 M CA 1.683 56.639 55.300 -0.574 0.000 1.114 71 M CB -0.378 31.921 32.600 -0.503 0.000 1.361 71 M HN 0.540 nan 8.290 nan 0.000 0.408 72 D N -0.937 118.999 120.400 -0.772 0.000 2.144 72 D HA -0.147 4.499 4.640 0.010 0.000 0.199 72 D C 2.038 178.022 176.300 -0.527 0.000 0.984 72 D CA 1.321 54.765 54.000 -0.926 0.000 0.834 72 D CB -0.331 39.826 40.800 -1.071 0.000 0.955 72 D HN 0.507 nan 8.370 nan 0.000 0.465 73 Y N 0.810 120.850 120.300 -0.433 0.000 2.224 73 Y HA -0.177 4.379 4.550 0.010 0.000 0.289 73 Y C 2.543 178.352 175.900 -0.152 0.000 1.146 73 Y CA 0.410 58.358 58.100 -0.253 0.000 1.182 73 Y CB 0.021 38.305 38.460 -0.294 0.000 0.983 73 Y HN -0.045 nan 8.280 nan 0.000 0.524 74 A N 0.521 123.310 122.820 -0.052 0.000 1.898 74 A HA -0.172 4.154 4.320 0.010 0.000 0.216 74 A C 1.776 179.440 177.584 0.133 0.000 1.181 74 A CA 1.395 53.462 52.037 0.050 0.000 0.620 74 A CB -1.076 17.934 19.000 0.017 0.000 0.819 74 A HN 0.382 nan 8.150 nan 0.000 0.442 75 F N -0.104 119.891 119.950 0.075 0.000 2.171 75 F HA -0.146 4.387 4.527 0.010 0.000 0.300 75 F C 2.501 178.403 175.800 0.170 0.000 1.090 75 F CA 1.436 59.498 58.000 0.104 0.000 1.293 75 F CB -1.149 37.894 39.000 0.072 0.000 1.013 75 F HN 0.298 nan 8.300 nan 0.000 0.486 76 Q N -0.487 119.513 119.800 0.333 0.000 2.119 76 Q HA -0.233 4.113 4.340 0.010 0.000 0.201 76 Q C 2.172 178.279 176.000 0.179 0.000 0.972 76 Q CA 1.576 57.552 55.803 0.288 0.000 0.847 76 Q CB -0.789 28.112 28.738 0.271 0.000 0.903 76 Q HN 0.531 nan 8.270 nan 0.000 0.433 77 Y N -0.611 119.731 120.300 0.071 0.000 2.145 77 Y HA -0.197 4.360 4.550 0.011 0.000 0.286 77 Y C 1.829 177.732 175.900 0.004 0.000 1.145 77 Y CA 1.765 59.873 58.100 0.014 0.000 1.148 77 Y CB -0.398 38.063 38.460 0.002 0.000 0.981 77 Y HN -0.021 nan 8.280 nan 0.000 0.507 78 V N 1.282 121.209 119.914 0.022 0.000 2.332 78 V HA -0.374 3.752 4.120 0.010 0.000 0.248 78 V C 2.495 178.507 176.094 -0.137 0.000 1.055 78 V CA 2.387 64.634 62.300 -0.088 0.000 1.038 78 V CB -0.953 30.951 31.823 0.135 0.000 0.651 78 V HN 0.568 nan 8.190 nan 0.000 0.450 79 Q N -0.143 119.644 119.800 -0.022 0.000 2.020 79 Q HA -0.264 4.082 4.340 0.010 0.000 0.202 79 Q C 2.024 177.971 176.000 -0.088 0.000 0.982 79 Q CA 2.247 58.037 55.803 -0.021 0.000 0.838 79 Q CB -0.192 28.577 28.738 0.050 0.000 0.899 79 Q HN 0.641 nan 8.270 nan 0.000 0.423 80 D N 0.135 120.468 120.400 -0.112 0.000 2.123 80 D HA -0.162 4.484 4.640 0.010 0.000 0.196 80 D C 1.554 177.726 176.300 -0.214 0.000 0.992 80 D CA 1.448 55.370 54.000 -0.131 0.000 0.833 80 D CB -0.470 40.268 40.800 -0.102 0.000 0.954 80 D HN 0.326 nan 8.370 nan 0.000 0.455 81 N N -0.421 118.027 118.700 -0.419 0.000 2.409 81 N HA -0.040 4.706 4.740 0.010 0.000 0.179 81 N C 1.100 176.426 175.510 -0.306 0.000 1.032 81 N CA 1.384 54.124 53.050 -0.517 0.000 0.898 81 N CB 0.208 37.993 38.487 -1.170 0.000 0.971 81 N HN 0.176 nan 8.380 nan 0.000 0.441 82 G N -1.968 106.702 108.800 -0.217 0.000 2.136 82 G HA2 -0.044 3.922 3.960 0.010 0.000 0.242 82 G HA3 -0.044 3.922 3.960 0.010 0.000 0.242 82 G C 0.297 175.184 174.900 -0.021 0.000 0.989 82 G CA 0.361 45.413 45.100 -0.081 0.000 0.682 82 G HN 0.862 nan 8.290 nan 0.000 0.522 83 G N -1.771 106.974 108.800 -0.091 0.000 2.322 83 G HA2 0.639 4.605 3.960 0.010 0.000 0.295 83 G HA3 0.639 4.605 3.960 0.010 0.000 0.295 83 G C -1.964 172.952 174.900 0.027 0.000 1.369 83 G CA 0.038 45.177 45.100 0.066 0.000 0.821 83 G HN 1.509 nan 8.290 nan 0.000 0.536 84 L N 0.194 121.557 121.223 0.233 0.000 2.513 84 L HA 0.652 4.998 4.340 0.010 0.000 0.261 84 L C -1.304 175.777 176.870 0.353 0.000 0.945 84 L CA -0.699 54.312 54.840 0.286 0.000 0.848 84 L CB 2.205 44.375 42.059 0.186 0.000 1.334 84 L HN 0.560 nan 8.230 nan 0.000 0.407 85 D N 1.601 122.252 120.400 0.418 0.000 2.344 85 D HA 0.349 4.995 4.640 0.010 0.000 0.244 85 D C -0.044 176.375 176.300 0.198 0.000 1.134 85 D CA 0.141 54.345 54.000 0.340 0.000 0.930 85 D CB 1.424 42.497 40.800 0.455 0.000 1.175 85 D HN 0.648 nan 8.370 nan 0.000 0.437 86 S N 0.315 116.113 115.700 0.163 0.000 2.579 86 S HA 0.001 4.477 4.470 0.010 0.000 0.275 86 S C 1.177 175.821 174.600 0.074 0.000 1.345 86 S CA -0.472 57.785 58.200 0.095 0.000 1.031 86 S CB 1.495 64.739 63.200 0.075 0.000 0.892 86 S HN 0.431 nan 8.310 nan 0.000 0.529 87 E N 1.066 121.289 120.200 0.038 0.000 2.070 87 E HA -0.238 4.118 4.350 0.010 0.000 0.197 87 E C 1.893 178.523 176.600 0.049 0.000 1.004 87 E CA 2.094 58.512 56.400 0.031 0.000 0.805 87 E CB -0.357 29.352 29.700 0.015 0.000 0.744 87 E HN 0.896 nan 8.360 nan 0.000 0.451 88 E N -0.606 119.612 120.200 0.029 0.000 2.110 88 E HA -0.184 4.172 4.350 0.010 0.000 0.193 88 E C 1.837 178.417 176.600 -0.033 0.000 0.988 88 E CA 1.465 57.868 56.400 0.006 0.000 0.804 88 E CB -0.147 29.551 29.700 -0.003 0.000 0.745 88 E HN 0.366 nan 8.360 nan 0.000 0.458 89 S N -0.939 114.728 115.700 -0.055 0.000 2.446 89 S HA -0.112 4.364 4.470 0.010 0.000 0.225 89 S C 0.509 175.071 174.600 -0.065 0.000 1.016 89 S CA 0.110 58.189 58.200 -0.202 0.000 0.943 89 S CB 0.165 63.166 63.200 -0.332 0.000 0.786 89 S HN 0.343 nan 8.310 nan 0.000 0.508 90 Y N 3.027 123.287 120.300 -0.067 0.000 2.544 90 Y HA 0.499 5.055 4.550 0.009 0.000 0.347 90 Y C -3.022 172.886 175.900 0.013 0.000 1.089 90 Y CA -3.515 54.578 58.100 -0.013 0.000 1.230 90 Y CB 0.988 39.472 38.460 0.040 0.000 1.101 90 Y HN 0.113 nan 8.280 nan 0.000 0.641 91 P HA 0.049 nan 4.420 nan 0.000 0.274 91 P C -0.838 176.585 177.300 0.205 0.000 1.237 91 P CA -0.025 63.180 63.100 0.174 0.000 0.793 91 P CB 1.223 32.986 31.700 0.105 0.000 0.977 92 Y N 1.238 121.565 120.300 0.046 0.000 2.359 92 Y HA 0.103 4.657 4.550 0.007 0.000 0.334 92 Y C 1.194 177.128 175.900 0.055 0.000 1.058 92 Y CA 0.338 58.458 58.100 0.032 0.000 1.244 92 Y CB 0.632 39.127 38.460 0.058 0.000 1.187 92 Y HN 0.428 nan 8.280 nan 0.000 0.510 93 E N 4.171 124.057 120.200 -0.524 0.000 2.511 93 E HA 0.296 4.652 4.350 0.010 0.000 0.209 93 E C 0.817 177.089 176.600 -0.547 0.000 0.986 93 E CA 0.376 56.544 56.400 -0.387 0.000 0.974 93 E CB 0.438 30.038 29.700 -0.168 0.000 1.030 93 E HN 0.824 nan 8.360 nan 0.000 0.490 94 A N 1.501 123.659 122.820 -1.104 0.000 2.826 94 A HA -0.219 4.107 4.320 0.010 0.000 0.274 94 A C 0.641 178.088 177.584 -0.227 0.000 1.443 94 A CA 1.416 53.093 52.037 -0.601 0.000 0.833 94 A CB -2.537 16.283 19.000 -0.300 0.000 1.023 94 A HN 0.420 nan 8.150 nan 0.000 0.600 95 T N -3.988 110.451 114.554 -0.191 0.000 2.754 95 T HA 0.684 5.040 4.350 0.010 0.000 0.296 95 T C -0.782 173.896 174.700 -0.036 0.000 1.205 95 T CA -0.467 61.588 62.100 -0.075 0.000 1.009 95 T CB 1.440 70.272 68.868 -0.060 0.000 1.368 95 T HN 0.370 nan 8.240 nan 0.000 0.509 96 E N 0.772 120.971 120.200 -0.001 0.000 2.216 96 E HA 0.498 4.854 4.350 0.010 0.000 0.279 96 E C -0.497 176.117 176.600 0.023 0.000 0.997 96 E CA -0.612 55.802 56.400 0.023 0.000 0.817 96 E CB 1.075 30.796 29.700 0.035 0.000 1.096 96 E HN 0.469 nan 8.360 nan 0.000 0.393 97 E N 0.557 120.784 120.200 0.044 0.000 2.445 97 E HA 0.193 4.549 4.350 0.010 0.000 0.273 97 E C -0.720 175.921 176.600 0.069 0.000 0.961 97 E CA -0.670 55.760 56.400 0.050 0.000 0.807 97 E CB 1.511 31.246 29.700 0.057 0.000 1.362 97 E HN 0.542 nan 8.360 nan 0.000 0.453 98 S N -0.487 115.249 115.700 0.060 0.000 2.558 98 S HA -0.003 4.473 4.470 0.010 0.000 0.288 98 S C 0.646 175.315 174.600 0.116 0.000 1.318 98 S CA -0.701 57.540 58.200 0.069 0.000 1.056 98 S CB 0.233 63.461 63.200 0.046 0.000 0.853 98 S HN 0.613 nan 8.310 nan 0.000 0.505 99 c N 4.044 122.723 118.600 0.132 0.000 2.633 99 c HA 0.315 4.892 4.570 0.010 0.000 0.415 99 c C 0.900 175.115 174.090 0.209 0.000 1.393 99 c CA -0.245 56.210 56.329 0.209 0.000 1.700 99 c CB -1.311 41.310 42.510 0.185 0.000 2.541 99 c HN 0.994 nan 8.230 nan 0.000 0.603 100 K N 4.583 125.142 120.400 0.266 0.000 2.646 100 K HA 0.067 4.393 4.320 0.010 0.000 0.206 100 K C -0.465 176.185 176.600 0.084 0.000 1.069 100 K CA -0.326 55.965 56.287 0.007 0.000 1.067 100 K CB 0.274 32.571 32.500 -0.338 0.000 0.807 100 K HN 0.796 nan 8.250 nan 0.000 0.482 101 Y N 2.347 122.807 120.300 0.266 0.000 2.717 101 Y HA -0.018 4.538 4.550 0.010 0.000 0.330 101 Y C -0.214 175.791 175.900 0.176 0.000 1.217 101 Y CA 0.091 58.381 58.100 0.317 0.000 1.506 101 Y CB 0.269 38.929 38.460 0.334 0.000 1.268 101 Y HN 0.060 nan 8.280 nan 0.000 0.561 102 N N 8.592 126.923 118.700 -0.615 0.000 2.491 102 N HA 0.304 5.050 4.740 0.010 0.000 0.274 102 N C -2.295 172.720 175.510 -0.825 0.000 1.023 102 N CA -2.416 50.302 53.050 -0.553 0.000 0.902 102 N CB 1.986 40.368 38.487 -0.175 0.000 1.267 102 N HN 0.349 nan 8.380 nan 0.000 0.503 103 P HA -0.147 nan 4.420 nan 0.000 0.222 103 P C 0.978 178.140 177.300 -0.231 0.000 1.147 103 P CA 0.966 63.847 63.100 -0.364 0.000 0.790 103 P CB 0.574 32.222 31.700 -0.085 0.000 0.780 104 K N -0.418 119.772 120.400 -0.351 0.000 2.280 104 K HA -0.136 4.190 4.320 0.010 0.000 0.202 104 K C 1.255 177.639 176.600 -0.359 0.000 1.047 104 K CA 1.092 57.144 56.287 -0.393 0.000 0.942 104 K CB -0.346 31.799 32.500 -0.590 0.000 0.739 104 K HN 0.199 nan 8.250 nan 0.000 0.457 105 Y N 0.017 120.271 120.300 -0.077 0.000 2.458 105 Y HA 0.155 4.712 4.550 0.011 0.000 0.256 105 Y C 0.643 176.566 175.900 0.038 0.000 1.159 105 Y CA -0.853 57.236 58.100 -0.017 0.000 1.261 105 Y CB 0.880 39.331 38.460 -0.015 0.000 1.119 105 Y HN -0.071 nan 8.280 nan 0.000 0.524 106 S N 1.093 116.884 115.700 0.150 0.000 2.537 106 S HA 0.135 4.611 4.470 0.010 0.000 0.286 106 S C 0.863 175.556 174.600 0.156 0.000 1.299 106 S CA -0.093 58.233 58.200 0.210 0.000 1.067 106 S CB 0.744 64.085 63.200 0.236 0.000 0.864 106 S HN 0.313 nan 8.310 nan 0.000 0.494 107 V N 1.935 121.941 119.914 0.153 0.000 3.337 107 V HA 0.782 4.909 4.120 0.010 0.000 0.307 107 V C 0.122 176.271 176.094 0.092 0.000 1.505 107 V CA 0.262 62.627 62.300 0.109 0.000 1.072 107 V CB -0.561 31.324 31.823 0.103 0.000 0.929 107 V HN 0.946 nan 8.190 nan 0.000 0.455 108 A N 1.468 124.350 122.820 0.105 0.000 2.606 108 A HA 0.857 5.183 4.320 0.010 0.000 0.293 108 A C -0.966 176.665 177.584 0.078 0.000 1.082 108 A CA -0.225 51.861 52.037 0.083 0.000 0.685 108 A CB 1.516 20.567 19.000 0.084 0.000 1.284 108 A HN 0.719 nan 8.150 nan 0.000 0.408 109 N N -0.126 118.607 118.700 0.055 0.000 2.732 109 N HA 0.753 5.499 4.740 0.010 0.000 0.259 109 N C -1.957 173.574 175.510 0.034 0.000 1.402 109 N CA -0.706 52.368 53.050 0.040 0.000 0.829 109 N CB 2.246 40.750 38.487 0.028 0.000 1.495 109 N HN 0.637 nan 8.380 nan 0.000 0.511 110 D N -2.172 118.246 120.400 0.031 0.000 2.599 110 D HA 0.223 4.869 4.640 0.010 0.000 0.252 110 D C -0.499 175.813 176.300 0.020 0.000 1.232 110 D CA -0.653 53.361 54.000 0.023 0.000 0.819 110 D CB 1.437 42.252 40.800 0.025 0.000 1.401 110 D HN 0.563 nan 8.370 nan 0.000 0.429 111 T N -2.051 112.507 114.554 0.006 0.000 3.243 111 T HA 0.603 4.959 4.350 0.010 0.000 0.264 111 T C 0.930 175.621 174.700 -0.016 0.000 1.000 111 T CA 0.264 62.360 62.100 -0.006 0.000 0.901 111 T CB -0.782 68.074 68.868 -0.019 0.000 1.083 111 T HN 1.330 nan 8.240 nan 0.000 0.559 112 G N 1.499 110.318 108.800 0.033 0.000 2.337 112 G HA2 0.296 4.262 3.960 0.010 0.000 0.197 112 G HA3 0.296 4.262 3.960 0.010 0.000 0.197 112 G C -1.030 173.925 174.900 0.092 0.000 1.238 112 G CA -0.469 44.654 45.100 0.038 0.000 1.119 112 G HN 1.023 nan 8.290 nan 0.000 0.514 113 F N -2.470 117.438 119.950 -0.069 0.000 2.711 113 F HA 0.828 5.362 4.527 0.011 0.000 0.313 113 F C -0.741 174.910 175.800 -0.248 0.000 1.141 113 F CA -1.495 56.397 58.000 -0.179 0.000 0.941 113 F CB 1.544 40.560 39.000 0.028 0.000 1.349 113 F HN 0.648 nan 8.300 nan 0.000 0.464 114 V N 1.574 121.308 119.914 -0.300 0.000 2.444 114 V HA 0.353 4.479 4.120 0.010 0.000 0.294 114 V C -1.201 174.792 176.094 -0.169 0.000 1.022 114 V CA -0.623 61.440 62.300 -0.394 0.000 0.850 114 V CB 1.501 32.860 31.823 -0.772 0.000 0.992 114 V HN 0.688 nan 8.190 nan 0.000 0.426 115 D N 4.646 125.055 120.400 0.014 0.000 2.249 115 D HA 0.374 5.020 4.640 0.010 0.000 0.246 115 D C -0.066 176.254 176.300 0.034 0.000 1.114 115 D CA -0.262 53.781 54.000 0.072 0.000 0.854 115 D CB 1.692 42.562 40.800 0.118 0.000 1.132 115 D HN 0.166 nan 8.370 nan 0.000 0.461 116 I N 3.388 123.992 120.570 0.057 0.000 2.474 116 I HA 0.170 4.346 4.170 0.010 0.000 0.287 116 I C -1.798 174.347 176.117 0.047 0.000 1.048 116 I CA -2.345 58.999 61.300 0.074 0.000 1.383 116 I CB -0.114 37.947 38.000 0.101 0.000 1.412 116 I HN 0.015 nan 8.210 nan 0.000 0.531 117 P HA -0.004 nan 4.420 nan 0.000 0.264 117 P C -0.402 176.915 177.300 0.028 0.000 1.179 117 P CA 0.021 63.142 63.100 0.035 0.000 0.763 117 P CB 0.234 31.957 31.700 0.039 0.000 0.806 118 K N 2.720 123.133 120.400 0.021 0.000 2.715 118 K HA 0.085 4.411 4.320 0.010 0.000 0.248 118 K C -0.046 176.569 176.600 0.025 0.000 1.276 118 K CA 0.171 56.467 56.287 0.014 0.000 1.209 118 K CB -0.366 32.139 32.500 0.009 0.000 1.509 118 K HN 0.457 nan 8.250 nan 0.000 0.261 119 Q N -0.414 119.406 119.800 0.034 0.000 2.345 119 Q HA 0.138 4.485 4.340 0.010 0.000 0.275 119 Q C -0.041 176.004 176.000 0.075 0.000 1.063 119 Q CA -0.543 55.293 55.803 0.054 0.000 0.819 119 Q CB 1.976 30.745 28.738 0.052 0.000 1.356 119 Q HN 0.173 nan 8.270 nan 0.000 0.418 120 E N 1.137 121.410 120.200 0.121 0.000 2.204 120 E HA -0.223 4.133 4.350 0.010 0.000 0.195 120 E C 1.243 177.976 176.600 0.221 0.000 0.990 120 E CA 0.851 57.388 56.400 0.228 0.000 0.821 120 E CB 0.260 30.168 29.700 0.346 0.000 0.750 120 E HN 0.395 nan 8.360 nan 0.000 0.477 121 K N 0.757 121.233 120.400 0.125 0.000 2.057 121 K HA -0.157 4.169 4.320 0.010 0.000 0.207 121 K C 2.106 178.762 176.600 0.093 0.000 1.049 121 K CA 1.215 57.553 56.287 0.085 0.000 0.931 121 K CB -0.077 32.455 32.500 0.053 0.000 0.714 121 K HN 0.065 nan 8.250 nan 0.000 0.440 122 A N 1.210 124.082 122.820 0.086 0.000 1.930 122 A HA -0.130 4.196 4.320 0.010 0.000 0.217 122 A C 1.991 179.632 177.584 0.096 0.000 1.175 122 A CA 1.055 53.142 52.037 0.083 0.000 0.627 122 A CB -0.488 18.553 19.000 0.068 0.000 0.815 122 A HN 0.370 nan 8.150 nan 0.000 0.443 123 L N -0.614 120.658 121.223 0.081 0.000 2.083 123 L HA -0.104 4.242 4.340 0.010 0.000 0.209 123 L C 2.417 179.383 176.870 0.160 0.000 1.083 123 L CA 2.453 57.310 54.840 0.028 0.000 0.752 123 L CB -0.549 41.391 42.059 -0.199 0.000 0.899 123 L HN 0.541 nan 8.230 nan 0.000 0.433 124 M N -0.589 119.181 119.600 0.283 0.000 2.086 124 M HA -0.277 4.209 4.480 0.010 0.000 0.261 124 M C 2.360 178.784 176.300 0.206 0.000 1.067 124 M CA 2.317 57.755 55.300 0.230 0.000 1.116 124 M CB -0.242 32.333 32.600 -0.041 0.000 1.348 124 M HN 0.344 nan 8.290 nan 0.000 0.407 125 K N 0.154 120.644 120.400 0.150 0.000 2.057 125 K HA -0.153 4.173 4.320 0.010 0.000 0.207 125 K C 1.749 178.442 176.600 0.155 0.000 1.049 125 K CA 1.615 57.987 56.287 0.142 0.000 0.931 125 K CB -0.298 32.264 32.500 0.103 0.000 0.714 125 K HN 0.415 nan 8.250 nan 0.000 0.440 126 A N 0.900 123.807 122.820 0.144 0.000 1.877 126 A HA -0.086 4.240 4.320 0.010 0.000 0.216 126 A C 2.285 179.942 177.584 0.123 0.000 1.186 126 A CA 1.677 53.773 52.037 0.098 0.000 0.620 126 A CB -0.706 18.364 19.000 0.116 0.000 0.822 126 A HN 0.176 nan 8.150 nan 0.000 0.443 127 V N -0.086 119.977 119.914 0.247 0.000 2.343 127 V HA -0.250 3.876 4.120 0.010 0.000 0.247 127 V C 3.021 179.436 176.094 0.536 0.000 1.051 127 V CA 1.987 64.531 62.300 0.407 0.000 1.036 127 V CB -1.242 30.921 31.823 0.567 0.000 0.654 127 V HN 0.611 nan 8.190 nan 0.000 0.451 128 A N 0.387 123.470 122.820 0.437 0.000 1.969 128 A HA -0.177 4.150 4.320 0.010 0.000 0.218 128 A C 2.428 180.220 177.584 0.346 0.000 1.169 128 A CA 2.372 54.613 52.037 0.341 0.000 0.635 128 A CB -0.608 18.567 19.000 0.291 0.000 0.810 128 A HN 0.646 nan 8.150 nan 0.000 0.445 129 T N -4.927 109.783 114.554 0.260 0.000 3.034 129 T HA 0.155 4.511 4.350 0.010 0.000 0.248 129 T C 1.512 176.261 174.700 0.081 0.000 1.040 129 T CA 1.065 63.268 62.100 0.172 0.000 1.107 129 T CB 0.053 68.979 68.868 0.097 0.000 0.932 129 T HN 0.012 nan 8.240 nan 0.000 0.474 130 V N 0.825 120.713 119.914 -0.043 0.000 2.581 130 V HA 0.597 4.723 4.120 0.010 0.000 0.240 130 V C 1.641 177.451 176.094 -0.473 0.000 1.054 130 V CA 1.036 63.161 62.300 -0.291 0.000 1.076 130 V CB -0.220 31.247 31.823 -0.594 0.000 0.748 130 V HN 1.003 nan 8.190 nan 0.000 0.474 131 G N -0.135 108.309 108.800 -0.594 0.000 2.298 131 G HA2 0.016 3.982 3.960 0.010 0.000 0.309 131 G HA3 0.016 3.982 3.960 0.010 0.000 0.309 131 G C -3.255 171.265 174.900 -0.634 0.000 1.279 131 G CA -0.723 43.550 45.100 -1.379 0.000 1.042 131 G HN 0.110 nan 8.290 nan 0.000 0.480 132 P HA 0.484 nan 4.420 nan 0.000 0.268 132 P C -0.265 177.034 177.300 -0.002 0.000 1.204 132 P CA -0.055 63.017 63.100 -0.048 0.000 0.768 132 P CB 0.541 32.261 31.700 0.034 0.000 0.842 133 I N 1.601 122.213 120.570 0.069 0.000 2.433 133 I HA 0.198 4.374 4.170 0.010 0.000 0.292 133 I C 0.468 176.638 176.117 0.088 0.000 1.001 133 I CA -0.592 60.763 61.300 0.090 0.000 1.119 133 I CB 1.364 39.412 38.000 0.080 0.000 1.289 133 I HN 0.179 nan 8.210 nan 0.000 0.438 134 S N 5.155 120.942 115.700 0.144 0.000 2.533 134 S HA 0.451 4.927 4.470 0.010 0.000 0.282 134 S C 0.098 174.709 174.600 0.019 0.000 1.304 134 S CA -0.458 57.802 58.200 0.101 0.000 1.063 134 S CB 0.704 64.026 63.200 0.204 0.000 0.881 134 S HN 0.506 nan 8.310 nan 0.000 0.493 135 V N 0.073 119.951 119.914 -0.059 0.000 3.130 135 V HA 1.027 5.153 4.120 0.010 0.000 0.310 135 V C -0.551 175.455 176.094 -0.147 0.000 1.158 135 V CA -1.289 60.946 62.300 -0.108 0.000 1.029 135 V CB 1.623 33.352 31.823 -0.157 0.000 1.057 135 V HN 0.880 nan 8.190 nan 0.000 0.436 136 A N 3.283 126.017 122.820 -0.143 0.000 2.350 136 A HA 0.984 5.310 4.320 0.010 0.000 0.324 136 A C -0.504 176.991 177.584 -0.149 0.000 1.118 136 A CA -0.649 51.296 52.037 -0.154 0.000 0.783 136 A CB 1.226 20.152 19.000 -0.123 0.000 1.236 136 A HN 1.883 nan 8.150 nan 0.000 0.457 137 I N -1.493 118.977 120.570 -0.167 0.000 2.934 137 I HA 0.608 4.785 4.170 0.010 0.000 0.306 137 I C -0.905 175.123 176.117 -0.148 0.000 1.110 137 I CA -0.912 60.290 61.300 -0.163 0.000 1.019 137 I CB 2.202 40.074 38.000 -0.213 0.000 1.227 137 I HN 0.467 nan 8.210 nan 0.000 0.434 138 D N 3.679 124.003 120.400 -0.127 0.000 2.402 138 D HA 0.424 5.071 4.640 0.010 0.000 0.235 138 D C 0.529 176.751 176.300 -0.130 0.000 1.226 138 D CA -0.068 53.883 54.000 -0.081 0.000 0.918 138 D CB 1.186 41.984 40.800 -0.003 0.000 1.043 138 D HN 0.712 nan 8.370 nan 0.000 0.506 139 A N 3.024 125.693 122.820 -0.251 0.000 2.423 139 A HA 0.367 4.694 4.320 0.010 0.000 0.246 139 A C 1.384 178.905 177.584 -0.106 0.000 1.278 139 A CA -0.080 51.647 52.037 -0.517 0.000 0.903 139 A CB 0.127 18.599 19.000 -0.880 0.000 0.997 139 A HN 0.507 nan 8.150 nan 0.000 0.510 140 G N 0.670 109.404 108.800 -0.110 0.000 3.197 140 G HA2 0.426 4.392 3.960 0.010 0.000 0.257 140 G HA3 0.426 4.392 3.960 0.010 0.000 0.257 140 G C -0.222 174.393 174.900 -0.475 0.000 0.835 140 G CA -0.021 44.944 45.100 -0.226 0.000 2.001 140 G HN 0.527 nan 8.290 nan 0.000 0.625 141 H N 0.073 119.235 119.070 0.154 0.000 2.954 141 H HA 0.155 4.716 4.556 0.009 0.000 0.361 141 H C 0.074 175.582 175.328 0.300 0.000 1.122 141 H CA -0.709 55.474 56.048 0.224 0.000 1.217 141 H CB 2.043 31.976 29.762 0.285 0.000 1.776 141 H HN 0.153 nan 8.280 nan 0.000 0.533 142 E N 1.265 121.692 120.200 0.380 0.000 2.130 142 E HA -0.156 4.200 4.350 0.010 0.000 0.196 142 E C 1.847 178.773 176.600 0.543 0.000 0.998 142 E CA 1.706 58.365 56.400 0.432 0.000 0.806 142 E CB 0.071 30.020 29.700 0.415 0.000 0.738 142 E HN 0.665 nan 8.360 nan 0.000 0.459 143 S N -0.031 115.986 115.700 0.529 0.000 2.399 143 S HA -0.157 4.320 4.470 0.010 0.000 0.231 143 S C 1.996 177.025 174.600 0.715 0.000 1.022 143 S CA 0.927 59.470 58.200 0.572 0.000 0.983 143 S CB -0.542 62.950 63.200 0.488 0.000 0.803 143 S HN 0.271 nan 8.310 nan 0.000 0.480 144 F N 1.534 121.802 119.950 0.530 0.000 2.219 144 F HA 0.243 4.777 4.527 0.012 0.000 0.294 144 F C 1.802 177.922 175.800 0.534 0.000 1.086 144 F CA 0.510 58.706 58.000 0.326 0.000 1.330 144 F CB -0.264 38.803 39.000 0.110 0.000 1.047 144 F HN 0.103 nan 8.300 nan 0.000 0.495 145 L N -0.513 121.015 121.223 0.509 0.000 2.079 145 L HA -0.211 4.135 4.340 0.010 0.000 0.210 145 L C 1.493 178.400 176.870 0.062 0.000 1.081 145 L CA 1.872 56.842 54.840 0.217 0.000 0.752 145 L CB -0.960 40.929 42.059 -0.284 0.000 0.896 145 L HN 0.095 nan 8.230 nan 0.000 0.433 146 F N -2.955 117.201 119.950 0.344 0.000 2.639 146 F HA 0.138 4.664 4.527 -0.001 0.000 0.300 146 F C 0.601 176.432 175.800 0.053 0.000 1.109 146 F CA -0.894 57.213 58.000 0.179 0.000 1.335 146 F CB -0.453 38.628 39.000 0.135 0.000 1.014 146 F HN -0.113 nan 8.300 nan 0.000 0.537 147 Y N 2.241 122.525 120.300 -0.027 0.000 2.610 147 Y HA 0.050 4.606 4.550 0.010 0.000 0.332 147 Y C 0.837 176.438 175.900 -0.498 0.000 1.201 147 Y CA 0.142 58.083 58.100 -0.265 0.000 1.465 147 Y CB 0.571 38.717 38.460 -0.523 0.000 1.283 147 Y HN 0.074 nan 8.280 nan 0.000 0.563 148 K N 2.882 122.598 120.400 -1.140 0.000 2.585 148 K HA 0.242 4.568 4.320 0.010 0.000 0.198 148 K C -0.621 175.339 176.600 -1.066 0.000 1.403 148 K CA 0.008 55.737 56.287 -0.930 0.000 1.021 148 K CB 0.801 33.041 32.500 -0.434 0.000 1.558 148 K HN 0.618 nan 8.250 nan 0.000 0.524 149 E N -0.386 119.255 120.200 -0.931 0.000 2.390 149 E HA 0.469 4.825 4.350 0.010 0.000 0.277 149 E C -0.813 175.662 176.600 -0.207 0.000 0.939 149 E CA -0.559 55.552 56.400 -0.482 0.000 0.769 149 E CB 2.534 32.080 29.700 -0.256 0.000 1.251 149 E HN 0.288 nan 8.360 nan 0.000 0.450 150 G N 0.935 109.723 108.800 -0.020 0.000 2.631 150 G HA2 -0.168 3.798 3.960 0.010 0.000 0.504 150 G HA3 -0.168 3.798 3.960 0.010 0.000 0.504 150 G C -0.754 174.280 174.900 0.225 0.000 1.306 150 G CA -0.892 44.260 45.100 0.086 0.000 0.897 150 G HN 0.437 nan 8.290 nan 0.000 0.520 151 I N 0.870 121.543 120.570 0.171 0.000 2.352 151 I HA 0.239 4.415 4.170 0.010 0.000 0.290 151 I C 0.448 176.746 176.117 0.301 0.000 1.036 151 I CA -0.498 60.929 61.300 0.212 0.000 1.336 151 I CB 0.935 39.037 38.000 0.169 0.000 1.407 151 I HN 0.522 nan 8.210 nan 0.000 0.497 152 Y N 8.111 128.537 120.300 0.211 0.000 2.569 152 Y HA 0.203 4.759 4.550 0.011 0.000 0.332 152 Y C -1.016 175.075 175.900 0.319 0.000 1.120 152 Y CA 0.022 58.260 58.100 0.229 0.000 1.416 152 Y CB 0.291 38.788 38.460 0.063 0.000 1.210 152 Y HN 0.407 nan 8.280 nan 0.000 0.528 153 F N 6.341 126.030 119.950 -0.436 0.000 2.557 153 F HA 0.391 4.924 4.527 0.010 0.000 0.316 153 F C -1.592 173.937 175.800 -0.452 0.000 1.141 153 F CA -0.808 56.941 58.000 -0.419 0.000 0.922 153 F CB 1.364 40.169 39.000 -0.324 0.000 1.194 153 F HN 0.488 nan 8.300 nan 0.000 0.443 154 E N 8.258 128.030 120.200 -0.713 0.000 2.235 154 E HA 0.504 4.861 4.350 0.010 0.000 0.252 154 E C -2.503 173.757 176.600 -0.568 0.000 0.886 154 E CA -2.675 53.383 56.400 -0.570 0.000 0.767 154 E CB 1.816 31.213 29.700 -0.504 0.000 1.205 154 E HN 0.268 nan 8.360 nan 0.000 0.421 155 P HA -0.107 nan 4.420 nan 0.000 0.217 155 P C 0.222 177.436 177.300 -0.142 0.000 1.148 155 P CA 1.098 64.077 63.100 -0.202 0.000 0.828 155 P CB 0.329 32.035 31.700 0.009 0.000 0.783 156 D N -2.111 118.193 120.400 -0.160 0.000 2.336 156 D HA 0.015 4.661 4.640 0.010 0.000 0.228 156 D C -0.209 176.021 176.300 -0.116 0.000 1.120 156 D CA -0.298 53.661 54.000 -0.068 0.000 0.839 156 D CB -0.716 40.115 40.800 0.052 0.000 0.932 156 D HN 0.000 nan 8.370 nan 0.000 0.509 157 c N -0.024 118.386 118.600 -0.316 0.000 2.657 157 c HA 0.515 5.092 4.570 0.010 0.000 0.404 157 c C 0.552 174.554 174.090 -0.147 0.000 1.291 157 c CA -0.277 55.860 56.329 -0.321 0.000 2.218 157 c CB 0.157 42.272 42.510 -0.657 0.000 2.687 157 c HN 0.336 nan 8.230 nan 0.000 0.634 158 S N 1.398 117.066 115.700 -0.053 0.000 2.568 158 S HA 0.472 4.948 4.470 0.010 0.000 0.302 158 S C 0.316 174.882 174.600 -0.057 0.000 1.082 158 S CA -0.492 57.687 58.200 -0.035 0.000 1.009 158 S CB 1.542 64.746 63.200 0.007 0.000 1.069 158 S HN 0.791 nan 8.310 nan 0.000 0.500 159 S N 2.645 118.323 115.700 -0.037 0.000 2.572 159 S HA 0.260 4.736 4.470 0.010 0.000 0.228 159 S C 0.654 175.238 174.600 -0.026 0.000 0.963 159 S CA -0.382 57.799 58.200 -0.032 0.000 0.939 159 S CB 0.021 63.216 63.200 -0.009 0.000 0.804 159 S HN 0.794 nan 8.310 nan 0.000 0.480 160 E N 0.691 120.877 120.200 -0.024 0.000 2.474 160 E HA 0.111 4.467 4.350 0.010 0.000 0.215 160 E C -0.262 176.320 176.600 -0.029 0.000 0.867 160 E CA 0.112 56.498 56.400 -0.022 0.000 1.135 160 E CB 0.483 30.175 29.700 -0.013 0.000 1.147 160 E HN 0.186 nan 8.360 nan 0.000 0.534 161 D N 1.142 121.524 120.400 -0.030 0.000 2.892 161 D HA 0.167 4.813 4.640 0.010 0.000 0.291 161 D C -0.440 175.833 176.300 -0.045 0.000 1.341 161 D CA -0.090 53.889 54.000 -0.036 0.000 0.844 161 D CB 0.396 41.178 40.800 -0.030 0.000 1.093 161 D HN 0.051 nan 8.370 nan 0.000 0.480 162 M N 1.208 120.776 119.600 -0.053 0.000 2.251 162 M HA -0.014 4.472 4.480 0.010 0.000 0.343 162 M C 1.126 177.394 176.300 -0.054 0.000 1.245 162 M CA 0.568 55.831 55.300 -0.063 0.000 1.061 162 M CB 0.570 33.124 32.600 -0.077 0.000 1.723 162 M HN -0.069 nan 8.290 nan 0.000 0.449 163 D N -0.843 119.533 120.400 -0.040 0.000 2.520 163 D HA 0.077 4.723 4.640 0.010 0.000 0.223 163 D C -0.413 175.928 176.300 0.068 0.000 1.186 163 D CA 0.067 54.063 54.000 -0.008 0.000 0.821 163 D CB 0.099 40.886 40.800 -0.023 0.000 1.072 163 D HN 0.569 nan 8.370 nan 0.000 0.518 164 H N 0.162 119.169 119.070 -0.105 0.000 3.018 164 H HA 0.613 5.176 4.556 0.012 0.000 0.334 164 H C -0.528 174.722 175.328 -0.131 0.000 0.983 164 H CA -0.712 55.270 56.048 -0.110 0.000 1.363 164 H CB 1.613 31.259 29.762 -0.193 0.000 1.668 164 H HN 0.028 nan 8.280 nan 0.000 0.513 165 G N 3.765 112.398 108.800 -0.278 0.000 2.339 165 G HA2 0.536 4.503 3.960 0.010 0.000 0.287 165 G HA3 0.536 4.503 3.960 0.010 0.000 0.287 165 G C -0.451 174.131 174.900 -0.530 0.000 1.163 165 G CA 0.191 45.107 45.100 -0.306 0.000 0.872 165 G HN 0.692 nan 8.290 nan 0.000 0.464 166 V N 0.437 120.103 119.914 -0.414 0.000 3.076 166 V HA 0.849 4.975 4.120 0.010 0.000 0.311 166 V C -1.147 174.839 176.094 -0.179 0.000 1.346 166 V CA -1.336 60.739 62.300 -0.376 0.000 1.056 166 V CB 1.655 33.214 31.823 -0.440 0.000 1.093 166 V HN 0.692 nan 8.190 nan 0.000 0.468 167 L N 0.618 121.769 121.223 -0.119 0.000 2.406 167 L HA 0.769 5.115 4.340 0.010 0.000 0.272 167 L C -0.769 176.129 176.870 0.047 0.000 0.980 167 L CA -0.341 54.487 54.840 -0.019 0.000 0.831 167 L CB 1.836 43.899 42.059 0.006 0.000 1.253 167 L HN 0.638 nan 8.230 nan 0.000 0.406 168 V N 5.890 125.847 119.914 0.072 0.000 2.432 168 V HA 0.178 4.304 4.120 0.010 0.000 0.271 168 V C 0.891 177.138 176.094 0.256 0.000 1.046 168 V CA 0.155 62.555 62.300 0.166 0.000 0.945 168 V CB 1.256 33.135 31.823 0.092 0.000 0.992 168 V HN 0.686 nan 8.190 nan 0.000 0.471 169 V N 2.004 122.119 119.914 0.334 0.000 3.578 169 V HA 0.816 4.942 4.120 0.010 0.000 0.290 169 V C 0.654 176.979 176.094 0.384 0.000 1.376 169 V CA 0.781 63.310 62.300 0.383 0.000 1.083 169 V CB -0.156 31.891 31.823 0.374 0.000 0.911 169 V HN 1.019 nan 8.190 nan 0.000 0.433 170 G N -0.029 108.987 108.800 0.359 0.000 2.323 170 G HA2 0.514 4.480 3.960 0.010 0.000 0.291 170 G HA3 0.514 4.480 3.960 0.010 0.000 0.291 170 G C -1.581 173.530 174.900 0.352 0.000 1.278 170 G CA -0.077 45.135 45.100 0.185 0.000 0.860 170 G HN 1.121 nan 8.290 nan 0.000 0.504 171 Y N -2.375 117.955 120.300 0.049 0.000 2.677 171 Y HA 0.864 5.420 4.550 0.010 0.000 0.334 171 Y C 0.151 175.798 175.900 -0.421 0.000 1.196 171 Y CA -0.549 57.453 58.100 -0.163 0.000 1.059 171 Y CB 1.100 39.392 38.460 -0.279 0.000 1.315 171 Y HN 1.829 nan 8.280 nan 0.000 0.455 172 G N 0.438 108.796 108.800 -0.737 0.000 2.570 172 G HA2 0.599 4.565 3.960 0.010 0.000 0.310 172 G HA3 0.599 4.565 3.960 0.010 0.000 0.310 172 G C -2.161 172.295 174.900 -0.740 0.000 1.266 172 G CA -0.466 44.195 45.100 -0.731 0.000 0.825 172 G HN 1.224 nan 8.290 nan 0.000 0.483 173 F N -1.189 118.530 119.950 -0.385 0.000 2.613 173 F HA 0.800 5.334 4.527 0.011 0.000 0.310 173 F C -0.702 175.176 175.800 0.130 0.000 1.085 173 F CA -1.349 56.575 58.000 -0.128 0.000 0.945 173 F CB 1.747 40.686 39.000 -0.102 0.000 1.298 173 F HN 0.314 nan 8.300 nan 0.000 0.455 174 E N 1.491 121.880 120.200 0.315 0.000 2.081 174 E HA 0.161 4.517 4.350 0.010 0.000 0.281 174 E C 0.590 177.322 176.600 0.219 0.000 0.986 174 E CA 0.096 56.607 56.400 0.185 0.000 0.796 174 E CB 1.788 31.585 29.700 0.160 0.000 1.085 174 E HN 0.894 nan 8.360 nan 0.000 0.398 175 S N 2.603 118.389 115.700 0.144 0.000 2.389 175 S HA -0.304 4.173 4.470 0.010 0.000 0.231 175 S C 1.949 176.617 174.600 0.114 0.000 1.052 175 S CA 2.217 60.524 58.200 0.179 0.000 1.053 175 S CB -0.819 62.435 63.200 0.092 0.000 0.886 175 S HN 0.686 nan 8.310 nan 0.000 0.456 176 T N 1.202 115.799 114.554 0.072 0.000 2.411 176 T HA -0.120 4.236 4.350 0.010 0.000 0.240 176 T C 0.717 175.455 174.700 0.063 0.000 1.311 176 T CA 0.855 62.985 62.100 0.049 0.000 1.306 176 T CB -1.266 67.618 68.868 0.026 0.000 0.872 176 T HN 0.564 nan 8.240 nan 0.000 0.390 177 E N 2.426 122.668 120.200 0.070 0.000 2.568 177 E HA 0.246 4.602 4.350 0.010 0.000 0.262 177 E C -0.457 176.188 176.600 0.074 0.000 0.961 177 E CA 0.598 57.036 56.400 0.063 0.000 0.945 177 E CB 0.196 29.939 29.700 0.072 0.000 0.924 177 E HN 0.761 nan 8.360 nan 0.000 0.467 178 S N 2.581 118.297 115.700 0.027 0.000 2.392 178 S HA 0.286 4.762 4.470 0.010 0.000 0.246 178 S C -0.430 174.152 174.600 -0.029 0.000 0.999 178 S CA -0.827 57.374 58.200 0.002 0.000 1.059 178 S CB 1.195 64.396 63.200 0.003 0.000 1.194 178 S HN 0.580 nan 8.310 nan 0.000 0.421 179 D N 1.504 121.876 120.400 -0.046 0.000 2.082 179 D HA -0.040 4.607 4.640 0.010 0.000 0.804 179 D C -1.019 175.233 176.300 -0.080 0.000 0.317 179 D CA 0.194 54.157 54.000 -0.062 0.000 1.296 179 D CB -0.464 40.298 40.800 -0.063 0.000 1.150 179 D HN 0.574 nan 8.370 nan 0.000 0.349 180 N N 1.688 120.336 118.700 -0.087 0.000 2.722 180 N HA 0.145 4.892 4.740 0.010 0.000 0.242 180 N C -0.151 175.324 175.510 -0.059 0.000 1.398 180 N CA -0.071 52.915 53.050 -0.106 0.000 0.755 180 N CB 0.787 39.154 38.487 -0.201 0.000 1.268 180 N HN 0.231 nan 8.380 nan 0.000 0.522 181 N N -0.253 118.438 118.700 -0.015 0.000 2.197 181 N HA 0.037 4.783 4.740 0.010 0.000 0.201 181 N C 0.072 175.657 175.510 0.124 0.000 1.148 181 N CA 0.059 53.146 53.050 0.062 0.000 0.883 181 N CB 0.897 39.428 38.487 0.074 0.000 1.012 181 N HN 0.189 nan 8.380 nan 0.000 0.507 182 K N 0.553 120.972 120.400 0.032 0.000 2.118 182 K HA 0.291 4.617 4.320 0.010 0.000 0.264 182 K C -0.896 175.691 176.600 -0.022 0.000 1.000 182 K CA -0.516 55.736 56.287 -0.060 0.000 0.929 182 K CB 0.723 33.112 32.500 -0.185 0.000 1.021 182 K HN 0.185 nan 8.250 nan 0.000 0.463 183 Y N -2.153 118.095 120.300 -0.087 0.000 2.588 183 Y HA 0.508 5.065 4.550 0.012 0.000 0.343 183 Y C -1.607 174.223 175.900 -0.116 0.000 1.065 183 Y CA -1.726 56.345 58.100 -0.048 0.000 1.038 183 Y CB 0.630 39.137 38.460 0.078 0.000 1.297 183 Y HN 0.504 nan 8.280 nan 0.000 0.467 184 W N 3.050 124.576 121.300 0.376 0.000 2.365 184 W HA 0.558 5.223 4.660 0.009 0.000 0.316 184 W C -0.853 175.934 176.519 0.447 0.000 1.164 184 W CA -0.783 56.766 57.345 0.339 0.000 1.204 184 W CB 1.597 31.204 29.460 0.247 0.000 1.213 184 W HN 0.476 nan 8.180 nan 0.000 0.539 185 L N 5.182 126.801 121.223 0.660 0.000 2.261 185 L HA 0.504 4.850 4.340 0.010 0.000 0.289 185 L C -0.704 176.444 176.870 0.463 0.000 1.059 185 L CA -0.441 54.705 54.840 0.511 0.000 0.816 185 L CB 0.356 42.651 42.059 0.393 0.000 1.191 185 L HN 0.186 nan 8.230 nan 0.000 0.431 186 V N 5.762 125.930 119.914 0.424 0.000 2.409 186 V HA 0.380 4.506 4.120 0.010 0.000 0.291 186 V C 0.034 176.226 176.094 0.164 0.000 1.020 186 V CA -0.926 61.540 62.300 0.277 0.000 0.848 186 V CB 1.560 33.502 31.823 0.198 0.000 0.990 186 V HN 0.671 nan 8.190 nan 0.000 0.430 187 K N 4.151 124.519 120.400 -0.052 0.000 2.276 187 K HA 0.284 4.610 4.320 0.010 0.000 0.285 187 K C -0.226 176.150 176.600 -0.374 0.000 1.062 187 K CA -0.293 55.664 56.287 -0.550 0.000 0.918 187 K CB 0.600 32.855 32.500 -0.408 0.000 1.055 187 K HN 0.702 nan 8.250 nan 0.000 0.477 188 N N 0.761 119.212 118.700 -0.415 0.000 2.491 188 N HA 0.185 4.931 4.740 0.010 0.000 0.279 188 N C -0.598 174.643 175.510 -0.450 0.000 1.236 188 N CA -0.457 52.306 53.050 -0.478 0.000 0.982 188 N CB 1.396 39.480 38.487 -0.671 0.000 1.194 188 N HN 0.524 nan 8.380 nan 0.000 0.582 189 S N -0.367 115.006 115.700 -0.545 0.000 2.661 189 S HA 0.285 4.761 4.470 0.010 0.000 0.245 189 S C -0.561 173.893 174.600 -0.243 0.000 1.117 189 S CA -0.669 57.253 58.200 -0.464 0.000 1.091 189 S CB -0.501 62.322 63.200 -0.629 0.000 0.887 189 S HN 0.525 nan 8.310 nan 0.000 0.491 190 W N 2.173 123.254 121.300 -0.365 0.000 2.693 190 W HA 0.622 5.292 4.660 0.017 0.000 0.415 190 W C 1.050 177.478 176.519 -0.151 0.000 0.932 190 W CA -0.652 56.496 57.345 -0.329 0.000 2.200 190 W CB -0.412 28.733 29.460 -0.526 0.000 1.188 190 W HN 0.714 nan 8.180 nan 0.000 0.665 191 G N 1.016 109.854 108.800 0.063 0.000 2.781 191 G HA2 -0.288 3.679 3.960 0.010 0.000 0.683 191 G HA3 -0.288 3.679 3.960 0.010 0.000 0.683 191 G C 0.541 175.529 174.900 0.148 0.000 1.390 191 G CA -0.240 44.908 45.100 0.081 0.000 0.850 191 G HN 0.267 nan 8.290 nan 0.000 0.557 192 E N 0.232 120.507 120.200 0.124 0.000 2.435 192 E HA 0.075 4.431 4.350 0.010 0.000 0.195 192 E C 1.811 178.501 176.600 0.150 0.000 1.029 192 E CA 1.171 57.655 56.400 0.140 0.000 0.865 192 E CB 0.124 29.887 29.700 0.105 0.000 0.833 192 E HN 0.557 nan 8.360 nan 0.000 0.510 193 E N -0.190 120.103 120.200 0.155 0.000 2.481 193 E HA -0.023 4.333 4.350 0.010 0.000 0.195 193 E C -0.430 176.280 176.600 0.184 0.000 1.047 193 E CA 0.191 56.671 56.400 0.133 0.000 0.867 193 E CB -0.012 29.752 29.700 0.107 0.000 0.858 193 E HN 0.247 nan 8.360 nan 0.000 0.513 194 W N 0.840 122.180 121.300 0.067 0.000 2.438 194 W HA 0.460 5.121 4.660 0.001 0.000 0.324 194 W C 1.164 177.730 176.519 0.078 0.000 1.119 194 W CA 0.566 57.964 57.345 0.089 0.000 1.221 194 W CB 0.589 30.152 29.460 0.173 0.000 1.253 194 W HN 0.240 nan 8.180 nan 0.000 0.555 195 G N 4.030 112.276 108.800 -0.924 0.000 2.582 195 G HA2 -0.340 3.626 3.960 0.010 0.000 0.288 195 G HA3 -0.340 3.626 3.960 0.010 0.000 0.288 195 G C -0.233 174.473 174.900 -0.322 0.000 1.247 195 G CA 0.533 45.116 45.100 -0.861 0.000 0.972 195 G HN 0.690 nan 8.290 nan 0.000 0.557 196 M N 2.084 121.636 119.600 -0.079 0.000 2.852 196 M HA 0.445 4.931 4.480 0.010 0.000 0.321 196 M C 1.270 177.643 176.300 0.121 0.000 1.337 196 M CA 0.867 56.164 55.300 -0.005 0.000 1.406 196 M CB 0.450 33.063 32.600 0.022 0.000 1.152 196 M HN 2.058 nan 8.290 nan 0.000 0.508 197 G N 1.213 110.070 108.800 0.095 0.000 2.283 197 G HA2 -0.201 3.765 3.960 0.010 0.000 0.280 197 G HA3 -0.201 3.765 3.960 0.010 0.000 0.280 197 G C 0.785 175.842 174.900 0.261 0.000 1.029 197 G CA 0.536 45.731 45.100 0.158 0.000 0.840 197 G HN 1.170 nan 8.290 nan 0.000 0.505 198 G N -2.860 106.109 108.800 0.283 0.000 2.194 198 G HA2 -0.222 3.745 3.960 0.010 0.000 0.236 198 G HA3 -0.222 3.745 3.960 0.010 0.000 0.236 198 G C 0.288 175.330 174.900 0.238 0.000 0.987 198 G CA 0.671 45.952 45.100 0.301 0.000 0.635 198 G HN 1.199 nan 8.290 nan 0.000 0.520 199 Y N -0.875 119.565 120.300 0.234 0.000 2.453 199 Y HA 0.706 5.262 4.550 0.010 0.000 0.326 199 Y C 0.413 176.451 175.900 0.230 0.000 1.186 199 Y CA -0.455 57.771 58.100 0.211 0.000 1.200 199 Y CB 2.210 40.745 38.460 0.125 0.000 1.247 199 Y HN 0.355 nan 8.280 nan 0.000 0.482 200 V N 2.701 122.816 119.914 0.334 0.000 2.760 200 V HA 0.464 4.590 4.120 0.010 0.000 0.309 200 V C -1.399 174.777 176.094 0.136 0.000 1.077 200 V CA -1.158 61.184 62.300 0.069 0.000 0.910 200 V CB 1.783 33.430 31.823 -0.292 0.000 1.008 200 V HN 0.717 nan 8.190 nan 0.000 0.424 201 K N 7.227 127.687 120.400 0.099 0.000 2.267 201 K HA 0.509 4.836 4.320 0.010 0.000 0.282 201 K C -0.592 176.159 176.600 0.252 0.000 1.078 201 K CA -0.361 56.005 56.287 0.132 0.000 0.903 201 K CB 0.942 33.338 32.500 -0.173 0.000 1.111 201 K HN 0.564 nan 8.250 nan 0.000 0.475 202 M N 2.170 122.010 119.600 0.400 0.000 2.264 202 M HA 0.244 4.730 4.480 0.010 0.000 0.352 202 M C 0.233 176.839 176.300 0.510 0.000 1.173 202 M CA -0.785 54.806 55.300 0.486 0.000 1.075 202 M CB 1.375 34.274 32.600 0.499 0.000 1.621 202 M HN 0.640 nan 8.290 nan 0.000 0.457 203 A N 3.742 126.841 122.820 0.464 0.000 2.580 203 A HA 0.066 4.392 4.320 0.010 0.000 0.244 203 A C 0.197 177.983 177.584 0.337 0.000 1.045 203 A CA 0.473 52.709 52.037 0.331 0.000 0.761 203 A CB -0.191 18.965 19.000 0.261 0.000 0.962 203 A HN 0.804 nan 8.150 nan 0.000 0.512 204 K N 2.216 122.670 120.400 0.090 0.000 2.259 204 K HA 0.396 4.722 4.320 0.010 0.000 0.252 204 K C -0.802 175.762 176.600 -0.060 0.000 0.936 204 K CA -0.491 55.707 56.287 -0.149 0.000 0.810 204 K CB 0.792 32.781 32.500 -0.853 0.000 1.143 204 K HN 0.678 nan 8.250 nan 0.000 0.427 205 D N 2.761 123.185 120.400 0.041 0.000 2.800 205 D HA -0.153 4.493 4.640 0.010 0.000 0.232 205 D C -0.801 175.533 176.300 0.058 0.000 1.137 205 D CA 0.812 54.833 54.000 0.035 0.000 0.718 205 D CB -0.493 40.268 40.800 -0.066 0.000 1.084 205 D HN 0.659 nan 8.370 nan 0.000 0.432 206 R N 0.585 121.166 120.500 0.135 0.000 3.220 206 R HA 0.227 4.573 4.340 0.010 0.000 0.324 206 R C 0.548 176.974 176.300 0.210 0.000 1.283 206 R CA -0.722 55.464 56.100 0.143 0.000 1.387 206 R CB 0.748 31.134 30.300 0.144 0.000 1.413 206 R HN 0.054 nan 8.270 nan 0.000 0.610 207 R N 2.315 122.910 120.500 0.159 0.000 3.264 207 R HA -0.247 4.099 4.340 0.010 0.000 0.251 207 R C -0.557 175.848 176.300 0.176 0.000 0.971 207 R CA 0.800 56.989 56.100 0.148 0.000 0.658 207 R CB -1.348 29.028 30.300 0.127 0.000 1.095 207 R HN 0.753 nan 8.270 nan 0.000 0.443 208 N N 0.141 118.965 118.700 0.207 0.000 2.746 208 N HA -0.232 4.514 4.740 0.010 0.000 0.250 208 N C -0.656 174.970 175.510 0.194 0.000 1.055 208 N CA 1.418 54.580 53.050 0.188 0.000 0.699 208 N CB -1.078 37.474 38.487 0.109 0.000 0.919 208 N HN 0.626 nan 8.380 nan 0.000 0.548 209 H N 0.398 119.574 119.070 0.177 0.000 3.070 209 H HA 0.212 4.774 4.556 0.010 0.000 0.313 209 H C 1.197 176.589 175.328 0.107 0.000 0.997 209 H CA 1.557 57.692 56.048 0.145 0.000 1.438 209 H CB 0.071 29.972 29.762 0.232 0.000 1.455 209 H HN 0.444 nan 8.280 nan 0.000 0.575 210 c N 3.209 121.593 118.600 -0.359 0.000 4.400 210 c HA -0.169 4.408 4.570 0.010 0.000 0.275 210 c C 1.671 175.701 174.090 -0.099 0.000 1.391 210 c CA 1.125 57.312 56.329 -0.237 0.000 1.816 210 c CB -2.231 40.182 42.510 -0.163 0.000 1.404 210 c HN 1.460 nan 8.230 nan 0.000 0.754 211 G N -0.388 108.379 108.800 -0.055 0.000 2.160 211 G HA2 -0.348 3.618 3.960 0.010 0.000 0.251 211 G HA3 -0.348 3.618 3.960 0.010 0.000 0.251 211 G C 0.542 175.405 174.900 -0.061 0.000 1.008 211 G CA 0.519 45.592 45.100 -0.044 0.000 0.724 211 G HN 0.986 nan 8.290 nan 0.000 0.514 212 I N -0.233 120.302 120.570 -0.058 0.000 2.454 212 I HA 0.036 4.212 4.170 0.010 0.000 0.254 212 I C 2.486 178.483 176.117 -0.198 0.000 1.156 212 I CA 2.071 63.287 61.300 -0.141 0.000 1.433 212 I CB 0.003 37.904 38.000 -0.165 0.000 1.082 212 I HN 0.395 nan 8.210 nan 0.000 0.432 213 A N -1.227 121.516 122.820 -0.129 0.000 2.308 213 A HA 0.101 4.427 4.320 0.010 0.000 0.217 213 A C 2.083 179.630 177.584 -0.061 0.000 1.216 213 A CA 0.519 52.487 52.037 -0.114 0.000 0.864 213 A CB -0.185 18.787 19.000 -0.046 0.000 0.902 213 A HN 0.381 nan 8.150 nan 0.000 0.499 214 S N -0.385 115.281 115.700 -0.056 0.000 2.501 214 S HA 0.316 4.792 4.470 0.010 0.000 0.220 214 S C 1.037 175.609 174.600 -0.046 0.000 0.997 214 S CA 0.723 58.900 58.200 -0.039 0.000 0.919 214 S CB 0.229 63.408 63.200 -0.035 0.000 0.778 214 S HN 0.784 nan 8.310 nan 0.000 0.523 215 A N 1.019 123.801 122.820 -0.064 0.000 3.365 215 A HA 0.752 5.078 4.320 0.010 0.000 0.258 215 A C -0.063 177.485 177.584 -0.059 0.000 0.964 215 A CA -0.422 51.575 52.037 -0.067 0.000 0.988 215 A CB 0.080 19.025 19.000 -0.092 0.000 1.193 215 A HN 0.301 nan 8.150 nan 0.000 0.508 216 A N 0.862 123.663 122.820 -0.033 0.000 2.312 216 A HA 0.912 5.239 4.320 0.010 0.000 0.326 216 A C 0.294 177.916 177.584 0.062 0.000 1.172 216 A CA 0.244 52.279 52.037 -0.004 0.000 0.821 216 A CB 0.686 19.668 19.000 -0.031 0.000 1.166 216 A HN 1.784 nan 8.150 nan 0.000 0.493 217 S N 0.284 116.061 115.700 0.127 0.000 2.615 217 S HA 0.797 5.273 4.470 0.010 0.000 0.268 217 S C -1.078 173.685 174.600 0.273 0.000 1.146 217 S CA -0.477 57.822 58.200 0.164 0.000 0.818 217 S CB 0.841 64.143 63.200 0.170 0.000 1.111 217 S HN 1.939 nan 8.310 nan 0.000 0.465 218 Y N -2.155 118.199 120.300 0.091 0.000 2.581 218 Y HA 0.863 5.418 4.550 0.010 0.000 0.337 218 Y C -3.435 172.226 175.900 -0.399 0.000 1.108 218 Y CA -2.386 55.622 58.100 -0.152 0.000 1.033 218 Y CB 0.959 39.365 38.460 -0.090 0.000 1.318 218 Y HN 0.587 nan 8.280 nan 0.000 0.459 219 P HA 0.189 nan 4.420 nan 0.000 0.284 219 P C -0.522 176.704 177.300 -0.124 0.000 1.253 219 P CA -0.187 62.539 63.100 -0.624 0.000 0.800 219 P CB 1.582 32.784 31.700 -0.830 0.000 0.961 220 T N -0.031 114.475 114.554 -0.080 0.000 2.743 220 T HA 0.495 4.851 4.350 0.010 0.000 0.293 220 T C 0.501 175.199 174.700 -0.004 0.000 0.945 220 T CA -0.524 61.577 62.100 0.002 0.000 1.030 220 T CB 0.209 69.057 68.868 -0.034 0.000 0.912 220 T HN 0.342 nan 8.240 nan 0.000 0.483 221 V N 0.000 119.920 119.914 0.011 0.000 2.409 221 V HA 0.000 4.126 4.120 0.010 0.000 0.244 221 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 221 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556