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 1gyb_1_C DATA FIRST_RESID 5 DATA SEQUENCE FNTLAQNFTQ FYYNQFDTDR SQLGNLYRNE SMLTFETSQL QGAKDIVEKL DATA SEQUENCE VSLPFQKVQH RITTLDAQPA SPYGDVLVMI TGDLLIDEEQ NPQRFSQVFH DATA SEQUENCE LIPDGNSYYV FNDIFRLNYS 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.823 175.800 0.039 0.000 0.967 5 F CA 0.000 58.029 58.000 0.048 0.000 1.383 5 F CB 0.000 39.014 39.000 0.023 0.000 1.145 6 N N 0.990 119.616 118.700 -0.124 0.000 2.142 6 N HA -0.123 4.618 4.740 0.002 0.000 0.186 6 N C 1.287 176.816 175.510 0.031 0.000 1.023 6 N CA 2.081 55.153 53.050 0.035 0.000 0.852 6 N CB 0.091 38.546 38.487 -0.053 0.000 0.998 6 N HN 0.383 nan 8.380 nan 0.000 0.424 7 T N 1.686 116.223 114.554 -0.028 0.000 2.668 7 T HA -0.036 4.315 4.350 0.002 0.000 0.262 7 T C 2.011 176.760 174.700 0.081 0.000 1.045 7 T CA 0.712 62.824 62.100 0.019 0.000 1.152 7 T CB -0.332 68.529 68.868 -0.012 0.000 0.864 7 T HN 0.153 nan 8.240 nan 0.000 0.419 8 L N 0.780 122.065 121.223 0.102 0.000 2.081 8 L HA -0.180 4.161 4.340 0.002 0.000 0.212 8 L C 2.977 179.988 176.870 0.235 0.000 1.080 8 L CA 1.411 56.371 54.840 0.200 0.000 0.754 8 L CB -0.641 41.581 42.059 0.272 0.000 0.893 8 L HN 0.278 nan 8.230 nan 0.000 0.433 9 A N -1.186 121.724 122.820 0.150 0.000 1.897 9 A HA -0.205 4.116 4.320 0.002 0.000 0.215 9 A C 2.264 179.943 177.584 0.158 0.000 1.181 9 A CA 1.138 53.231 52.037 0.093 0.000 0.620 9 A CB -0.448 18.595 19.000 0.072 0.000 0.821 9 A HN 0.405 nan 8.150 nan 0.000 0.443 10 Q N -0.044 119.844 119.800 0.146 0.000 2.084 10 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 10 Q C 1.651 177.749 176.000 0.162 0.000 0.978 10 Q CA 1.852 57.743 55.803 0.147 0.000 0.844 10 Q CB -0.218 28.589 28.738 0.114 0.000 0.898 10 Q HN 0.654 nan 8.270 nan 0.000 0.426 11 N N 0.094 118.892 118.700 0.164 0.000 2.106 11 N HA -0.146 4.595 4.740 0.002 0.000 0.188 11 N C 1.514 177.149 175.510 0.207 0.000 1.029 11 N CA 0.981 54.133 53.050 0.169 0.000 0.848 11 N CB -0.714 37.861 38.487 0.147 0.000 1.007 11 N HN 0.205 nan 8.380 nan 0.000 0.423 12 F N 2.067 122.076 119.950 0.097 0.000 2.102 12 F HA -0.163 4.364 4.527 0.001 0.000 0.298 12 F C 2.223 178.069 175.800 0.077 0.000 1.105 12 F CA 1.345 59.396 58.000 0.085 0.000 1.239 12 F CB -0.653 38.371 39.000 0.039 0.000 0.991 12 F HN -0.040 nan 8.300 nan 0.000 0.474 13 T N 0.129 114.768 114.554 0.140 0.000 2.759 13 T HA -0.285 4.066 4.350 0.002 0.000 0.269 13 T C 1.942 176.636 174.700 -0.010 0.000 1.042 13 T CA 1.669 63.767 62.100 -0.004 0.000 1.140 13 T CB -0.442 68.519 68.868 0.154 0.000 0.864 13 T HN 0.473 nan 8.240 nan 0.000 0.455 14 Q N -0.219 119.653 119.800 0.121 0.000 2.119 14 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 14 Q C 2.121 178.176 176.000 0.093 0.000 0.972 14 Q CA 1.142 57.041 55.803 0.160 0.000 0.847 14 Q CB -0.306 28.528 28.738 0.159 0.000 0.903 14 Q HN 0.560 nan 8.270 nan 0.000 0.433 15 F N 0.427 120.314 119.950 -0.104 0.000 2.134 15 F HA -0.228 4.299 4.527 0.001 0.000 0.299 15 F C 2.064 177.722 175.800 -0.237 0.000 1.097 15 F CA 1.653 59.550 58.000 -0.171 0.000 1.264 15 F CB -0.509 38.337 39.000 -0.257 0.000 1.001 15 F HN 0.190 nan 8.300 nan 0.000 0.479 16 Y N -0.347 119.728 120.300 -0.375 0.000 2.097 16 Y HA -0.331 4.220 4.550 0.002 0.000 0.282 16 Y C 2.190 177.909 175.900 -0.301 0.000 1.152 16 Y CA 2.222 60.042 58.100 -0.466 0.000 1.136 16 Y CB -0.911 37.130 38.460 -0.698 0.000 0.975 16 Y HN 0.106 nan 8.280 nan 0.000 0.498 17 Y N 0.399 120.691 120.300 -0.012 0.000 2.293 17 Y HA -0.226 4.324 4.550 0.001 0.000 0.291 17 Y C 2.635 178.447 175.900 -0.147 0.000 1.137 17 Y CA 1.273 59.264 58.100 -0.182 0.000 1.202 17 Y CB -1.113 37.230 38.460 -0.195 0.000 0.990 17 Y HN 0.340 nan 8.280 nan 0.000 0.537 18 N N 0.437 119.122 118.700 -0.025 0.000 2.142 18 N HA -0.221 4.520 4.740 0.002 0.000 0.186 18 N C 1.889 177.299 175.510 -0.167 0.000 1.023 18 N CA 1.375 54.374 53.050 -0.084 0.000 0.852 18 N CB 0.010 38.408 38.487 -0.147 0.000 0.998 18 N HN 0.345 nan 8.380 nan 0.000 0.424 19 Q N 0.202 119.791 119.800 -0.352 0.000 2.079 19 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 19 Q C 1.919 177.807 176.000 -0.188 0.000 0.974 19 Q CA 1.293 56.881 55.803 -0.358 0.000 0.840 19 Q CB -0.660 27.752 28.738 -0.543 0.000 0.898 19 Q HN 0.442 nan 8.270 nan 0.000 0.430 20 F N 0.549 120.310 119.950 -0.315 0.000 2.102 20 F HA -0.215 4.312 4.527 0.002 0.000 0.298 20 F C 1.378 177.175 175.800 -0.005 0.000 1.105 20 F CA 1.825 59.727 58.000 -0.162 0.000 1.239 20 F CB 0.030 38.953 39.000 -0.129 0.000 0.991 20 F HN 0.155 nan 8.300 nan 0.000 0.474 21 D N -0.886 119.717 120.400 0.339 0.000 2.269 21 D HA -0.088 4.553 4.640 0.002 0.000 0.208 21 D C 2.124 178.485 176.300 0.103 0.000 0.963 21 D CA 1.379 55.531 54.000 0.253 0.000 0.864 21 D CB -0.302 40.617 40.800 0.198 0.000 0.936 21 D HN 0.303 nan 8.370 nan 0.000 0.505 22 T N -0.489 114.080 114.554 0.025 0.000 2.866 22 T HA -0.034 4.317 4.350 0.002 0.000 0.250 22 T C 0.361 175.039 174.700 -0.037 0.000 1.033 22 T CA 0.608 62.696 62.100 -0.019 0.000 1.145 22 T CB 0.415 69.245 68.868 -0.063 0.000 0.866 22 T HN -0.024 nan 8.240 nan 0.000 0.434 23 D N 0.198 120.550 120.400 -0.081 0.000 2.312 23 D HA 0.117 4.758 4.640 0.002 0.000 0.229 23 D C 0.787 176.983 176.300 -0.174 0.000 1.337 23 D CA -0.396 53.541 54.000 -0.104 0.000 0.964 23 D CB 0.665 41.414 40.800 -0.085 0.000 1.456 23 D HN 0.165 nan 8.370 nan 0.000 0.547 24 R N 1.236 121.582 120.500 -0.256 0.000 2.237 24 R HA -0.066 4.275 4.340 0.002 0.000 0.219 24 R C 1.315 177.456 176.300 -0.265 0.000 1.080 24 R CA 1.300 57.160 56.100 -0.400 0.000 0.995 24 R CB -0.404 29.451 30.300 -0.742 0.000 0.875 24 R HN 0.256 nan 8.270 nan 0.000 0.462 25 S N 0.565 116.151 115.700 -0.190 0.000 2.507 25 S HA -0.056 4.415 4.470 0.002 0.000 0.235 25 S C 1.284 175.828 174.600 -0.094 0.000 0.988 25 S CA 0.433 58.552 58.200 -0.135 0.000 0.944 25 S CB 0.119 63.254 63.200 -0.109 0.000 0.762 25 S HN 0.315 nan 8.310 nan 0.000 0.526 26 Q N 0.381 120.122 119.800 -0.099 0.000 2.204 26 Q HA 0.399 4.740 4.340 0.002 0.000 0.209 26 Q C 1.181 177.158 176.000 -0.038 0.000 0.861 26 Q CA 0.005 55.773 55.803 -0.059 0.000 0.971 26 Q CB -0.025 28.676 28.738 -0.062 0.000 1.095 26 Q HN 0.559 nan 8.270 nan 0.000 0.486 27 L N -0.592 120.607 121.223 -0.040 0.000 2.554 27 L HA 0.064 4.405 4.340 0.002 0.000 0.226 27 L C 1.958 178.960 176.870 0.220 0.000 1.137 27 L CA 0.399 55.263 54.840 0.040 0.000 0.863 27 L CB -0.242 41.840 42.059 0.038 0.000 0.985 27 L HN 0.252 nan 8.230 nan 0.000 0.451 28 G N 1.420 110.312 108.800 0.153 0.000 2.469 28 G HA2 -0.332 3.629 3.960 0.002 0.000 0.220 28 G HA3 -0.332 3.629 3.960 0.002 0.000 0.220 28 G C 1.161 176.182 174.900 0.202 0.000 1.136 28 G CA 1.124 46.338 45.100 0.189 0.000 0.759 28 G HN 0.733 nan 8.290 nan 0.000 0.562 29 N N 0.014 118.801 118.700 0.144 0.000 2.571 29 N HA 0.093 4.834 4.740 0.002 0.000 0.189 29 N C 1.655 177.257 175.510 0.154 0.000 1.154 29 N CA 0.070 53.196 53.050 0.125 0.000 0.907 29 N CB -0.178 38.369 38.487 0.100 0.000 0.977 29 N HN 0.341 nan 8.380 nan 0.000 0.449 30 L N -0.783 120.544 121.223 0.174 0.000 2.607 30 L HA 0.265 4.606 4.340 0.002 0.000 0.228 30 L C -0.333 176.512 176.870 -0.042 0.000 1.123 30 L CA -0.110 54.803 54.840 0.121 0.000 0.890 30 L CB -0.133 41.973 42.059 0.078 0.000 1.103 30 L HN 0.158 nan 8.230 nan 0.000 0.468 31 Y N -0.811 119.616 120.300 0.211 0.000 2.602 31 Y HA 0.637 5.188 4.550 0.001 0.000 0.342 31 Y C 0.303 176.219 175.900 0.026 0.000 1.029 31 Y CA -1.066 57.140 58.100 0.176 0.000 1.080 31 Y CB 1.309 39.859 38.460 0.151 0.000 1.284 31 Y HN -0.195 nan 8.280 nan 0.000 0.485 32 R N -0.154 120.437 120.500 0.151 0.000 2.922 32 R HA 0.316 4.657 4.340 0.002 0.000 0.256 32 R C 0.289 176.597 176.300 0.014 0.000 1.138 32 R CA -0.943 55.124 56.100 -0.055 0.000 0.995 32 R CB 0.664 30.735 30.300 -0.382 0.000 1.226 32 R HN 0.653 nan 8.270 nan 0.000 0.481 33 N N 1.802 120.493 118.700 -0.016 0.000 2.137 33 N HA -0.185 4.556 4.740 0.002 0.000 0.190 33 N C 1.205 176.722 175.510 0.012 0.000 1.017 33 N CA 1.507 54.559 53.050 0.002 0.000 0.859 33 N CB 0.124 38.611 38.487 0.000 0.000 1.002 33 N HN 0.567 nan 8.380 nan 0.000 0.428 34 E N 0.252 120.472 120.200 0.034 0.000 2.371 34 E HA 0.044 4.395 4.350 0.002 0.000 0.194 34 E C 0.045 176.560 176.600 -0.141 0.000 1.012 34 E CA 0.032 56.446 56.400 0.024 0.000 0.860 34 E CB -0.284 29.539 29.700 0.205 0.000 0.811 34 E HN -0.057 nan 8.360 nan 0.000 0.502 35 S N 1.112 116.785 115.700 -0.045 0.000 2.558 35 S HA 0.131 4.602 4.470 0.002 0.000 0.291 35 S C 0.218 174.766 174.600 -0.088 0.000 1.306 35 S CA 0.331 58.504 58.200 -0.046 0.000 1.056 35 S CB 0.277 63.654 63.200 0.294 0.000 0.836 35 S HN 0.230 nan 8.310 nan 0.000 0.504 36 M N 2.864 122.403 119.600 -0.102 0.000 2.326 36 M HA 0.505 4.986 4.480 0.002 0.000 0.306 36 M C -1.175 175.169 176.300 0.073 0.000 1.054 36 M CA -0.662 54.616 55.300 -0.038 0.000 0.922 36 M CB 1.828 34.381 32.600 -0.078 0.000 1.632 36 M HN 0.487 nan 8.290 nan 0.000 0.436 37 L N 2.375 123.643 121.223 0.076 0.000 2.356 37 L HA 0.660 5.001 4.340 0.002 0.000 0.277 37 L C -1.046 175.920 176.870 0.161 0.000 0.996 37 L CA 0.278 55.208 54.840 0.150 0.000 0.822 37 L CB 2.182 44.309 42.059 0.114 0.000 1.256 37 L HN 0.635 nan 8.230 nan 0.000 0.413 38 T N 5.990 120.661 114.554 0.194 0.000 2.821 38 T HA 0.375 4.726 4.350 0.002 0.000 0.307 38 T C -1.008 173.850 174.700 0.264 0.000 1.034 38 T CA 0.169 62.379 62.100 0.183 0.000 0.953 38 T CB -0.076 68.866 68.868 0.124 0.000 0.968 38 T HN 0.393 nan 8.240 nan 0.000 0.462 39 F N 5.188 125.239 119.950 0.168 0.000 2.308 39 F HA 0.347 4.875 4.527 0.003 0.000 0.370 39 F C 1.099 177.036 175.800 0.227 0.000 1.100 39 F CA -0.447 57.705 58.000 0.253 0.000 1.108 39 F CB -0.146 38.965 39.000 0.185 0.000 1.293 39 F HN 0.704 nan 8.300 nan 0.000 0.478 40 E N 0.754 120.961 120.200 0.011 0.000 3.221 40 E HA -0.366 3.985 4.350 0.002 0.000 0.410 40 E C 1.145 177.813 176.600 0.114 0.000 1.531 40 E CA 1.853 58.277 56.400 0.041 0.000 1.285 40 E CB -1.266 28.504 29.700 0.118 0.000 1.542 40 E HN 0.601 nan 8.360 nan 0.000 0.482 41 T N -1.366 113.279 114.554 0.152 0.000 3.086 41 T HA 0.253 4.604 4.350 0.002 0.000 0.250 41 T C 0.578 175.359 174.700 0.135 0.000 1.074 41 T CA 0.366 62.539 62.100 0.121 0.000 0.988 41 T CB 0.211 69.138 68.868 0.098 0.000 0.988 41 T HN 0.168 nan 8.240 nan 0.000 0.530 42 S N 2.146 117.964 115.700 0.196 0.000 2.499 42 S HA 0.404 4.875 4.470 0.002 0.000 0.279 42 S C -0.377 174.316 174.600 0.155 0.000 1.219 42 S CA -0.710 57.591 58.200 0.168 0.000 1.062 42 S CB 1.195 64.509 63.200 0.191 0.000 0.978 42 S HN 0.467 nan 8.310 nan 0.000 0.489 43 Q N 2.782 122.642 119.800 0.098 0.000 2.341 43 Q HA 0.506 4.847 4.340 0.002 0.000 0.268 43 Q C -1.276 174.753 176.000 0.049 0.000 1.013 43 Q CA -0.653 55.198 55.803 0.080 0.000 0.798 43 Q CB 1.247 30.023 28.738 0.063 0.000 1.253 43 Q HN 0.359 nan 8.270 nan 0.000 0.457 44 L N 1.471 122.719 121.223 0.041 0.000 2.354 44 L HA 0.550 4.891 4.340 0.002 0.000 0.264 44 L C -0.352 176.509 176.870 -0.014 0.000 1.008 44 L CA -0.601 54.240 54.840 0.002 0.000 0.819 44 L CB 1.924 43.969 42.059 -0.024 0.000 1.339 44 L HN 0.627 nan 8.230 nan 0.000 0.420 45 Q N 0.332 120.116 119.800 -0.027 0.000 2.356 45 Q HA 0.639 4.980 4.340 0.002 0.000 0.270 45 Q C -0.451 175.526 176.000 -0.040 0.000 1.058 45 Q CA -0.517 55.266 55.803 -0.034 0.000 0.802 45 Q CB 2.928 31.652 28.738 -0.023 0.000 1.303 45 Q HN 0.894 nan 8.270 nan 0.000 0.444 46 G N 0.749 109.526 108.800 -0.038 0.000 2.719 46 G HA2 -0.087 3.874 3.960 0.002 0.000 0.686 46 G HA3 -0.087 3.874 3.960 0.002 0.000 0.686 46 G C 0.429 175.298 174.900 -0.052 0.000 1.201 46 G CA -0.266 44.818 45.100 -0.026 0.000 0.768 46 G HN 0.731 nan 8.290 nan 0.000 0.629 47 A N 1.678 124.495 122.820 -0.005 0.000 1.892 47 A HA -0.109 4.212 4.320 0.002 0.000 0.218 47 A C 2.362 179.913 177.584 -0.056 0.000 1.188 47 A CA 2.681 54.716 52.037 -0.003 0.000 0.631 47 A CB -0.430 18.619 19.000 0.082 0.000 0.822 47 A HN 1.274 nan 8.150 nan 0.000 0.447 48 K N -0.671 119.705 120.400 -0.040 0.000 1.991 48 K HA -0.238 4.083 4.320 0.002 0.000 0.212 48 K C 1.438 177.994 176.600 -0.074 0.000 1.049 48 K CA 1.984 58.242 56.287 -0.049 0.000 0.932 48 K CB -0.299 32.180 32.500 -0.035 0.000 0.717 48 K HN 0.397 nan 8.250 nan 0.000 0.441 49 D N 0.507 120.862 120.400 -0.075 0.000 2.178 49 D HA -0.098 4.543 4.640 0.002 0.000 0.202 49 D C 1.974 178.203 176.300 -0.119 0.000 0.974 49 D CA 0.916 54.867 54.000 -0.083 0.000 0.841 49 D CB -0.067 40.697 40.800 -0.061 0.000 0.953 49 D HN 0.317 nan 8.370 nan 0.000 0.478 50 I N 0.336 120.806 120.570 -0.166 0.000 2.163 50 I HA -0.218 3.953 4.170 0.002 0.000 0.240 50 I C 2.371 178.348 176.117 -0.234 0.000 1.081 50 I CA 0.652 61.803 61.300 -0.249 0.000 1.353 50 I CB -0.169 37.528 38.000 -0.506 0.000 1.054 50 I HN -0.120 nan 8.210 nan 0.000 0.407 51 V N 0.802 120.593 119.914 -0.206 0.000 2.407 51 V HA -0.308 3.813 4.120 0.002 0.000 0.248 51 V C 2.474 178.470 176.094 -0.163 0.000 1.055 51 V CA 2.116 64.323 62.300 -0.154 0.000 1.049 51 V CB -0.711 31.057 31.823 -0.093 0.000 0.662 51 V HN 0.503 nan 8.190 nan 0.000 0.455 52 E N 0.462 120.576 120.200 -0.143 0.000 2.085 52 E HA -0.326 4.025 4.350 0.002 0.000 0.194 52 E C 2.202 178.698 176.600 -0.173 0.000 0.994 52 E CA 1.740 58.057 56.400 -0.138 0.000 0.801 52 E CB -0.048 29.588 29.700 -0.107 0.000 0.743 52 E HN 0.482 nan 8.360 nan 0.000 0.453 53 K N 0.787 121.075 120.400 -0.187 0.000 2.057 53 K HA -0.102 4.219 4.320 0.002 0.000 0.206 53 K C 2.078 178.471 176.600 -0.346 0.000 1.050 53 K CA 1.318 57.460 56.287 -0.242 0.000 0.935 53 K CB -0.423 31.943 32.500 -0.223 0.000 0.715 53 K HN 0.206 nan 8.250 nan 0.000 0.439 54 L N -0.055 120.978 121.223 -0.316 0.000 2.046 54 L HA -0.134 4.207 4.340 0.002 0.000 0.208 54 L C 2.275 178.916 176.870 -0.382 0.000 1.077 54 L CA 0.915 55.547 54.840 -0.346 0.000 0.747 54 L CB -0.470 41.431 42.059 -0.263 0.000 0.896 54 L HN -0.011 nan 8.230 nan 0.000 0.432 55 V N -0.031 119.695 119.914 -0.314 0.000 2.515 55 V HA -0.231 3.890 4.120 0.002 0.000 0.250 55 V C 2.644 178.559 176.094 -0.298 0.000 1.058 55 V CA 1.869 63.995 62.300 -0.291 0.000 1.064 55 V CB -0.393 31.305 31.823 -0.209 0.000 0.675 55 V HN 0.629 nan 8.190 nan 0.000 0.461 56 S N -0.386 115.147 115.700 -0.280 0.000 2.474 56 S HA 0.027 4.498 4.470 0.002 0.000 0.235 56 S C 0.840 175.256 174.600 -0.307 0.000 0.997 56 S CA 0.226 58.278 58.200 -0.248 0.000 0.949 56 S CB -0.764 62.318 63.200 -0.197 0.000 0.766 56 S HN 0.483 nan 8.310 nan 0.000 0.517 57 L N 3.266 124.224 121.223 -0.441 0.000 2.584 57 L HA 0.117 4.458 4.340 0.002 0.000 0.272 57 L C -0.955 175.530 176.870 -0.642 0.000 1.195 57 L CA -1.204 53.298 54.840 -0.562 0.000 0.920 57 L CB 0.024 41.604 42.059 -0.798 0.000 1.173 57 L HN 0.167 nan 8.230 nan 0.000 0.489 58 P HA -0.180 nan 4.420 nan 0.000 0.229 58 P C 0.152 177.380 177.300 -0.121 0.000 1.150 58 P CA 0.688 63.672 63.100 -0.193 0.000 0.765 58 P CB -0.250 31.413 31.700 -0.063 0.000 0.783 59 F N -0.746 119.215 119.950 0.019 0.000 2.406 59 F HA 0.390 4.918 4.527 0.001 0.000 0.327 59 F C 1.410 177.215 175.800 0.008 0.000 1.153 59 F CA -0.920 57.095 58.000 0.025 0.000 1.218 59 F CB -0.266 38.763 39.000 0.048 0.000 1.215 59 F HN -0.315 nan 8.300 nan 0.000 0.570 60 Q N -0.046 119.939 119.800 0.308 0.000 2.280 60 Q HA 0.316 4.657 4.340 0.002 0.000 0.228 60 Q C -0.647 175.471 176.000 0.197 0.000 0.857 60 Q CA 0.152 56.066 55.803 0.185 0.000 0.939 60 Q CB 0.712 29.505 28.738 0.092 0.000 1.114 60 Q HN 0.620 nan 8.270 nan 0.000 0.514 61 K N 0.529 121.058 120.400 0.215 0.000 2.535 61 K HA 0.579 4.900 4.320 0.002 0.000 0.251 61 K C -1.906 174.672 176.600 -0.036 0.000 0.942 61 K CA -0.440 55.905 56.287 0.097 0.000 0.798 61 K CB 3.189 35.717 32.500 0.048 0.000 1.267 61 K HN -0.157 nan 8.250 nan 0.000 0.434 62 V N 1.986 121.848 119.914 -0.086 0.000 3.087 62 V HA 0.522 4.643 4.120 0.002 0.000 0.306 62 V C -2.033 174.001 176.094 -0.099 0.000 1.187 62 V CA -0.390 61.750 62.300 -0.267 0.000 0.999 62 V CB 2.448 33.895 31.823 -0.628 0.000 1.049 62 V HN 0.824 nan 8.190 nan 0.000 0.431 63 Q N 2.741 122.452 119.800 -0.148 0.000 2.271 63 Q HA 0.525 4.865 4.340 0.002 0.000 0.268 63 Q C -1.744 174.180 176.000 -0.128 0.000 1.021 63 Q CA -0.318 55.452 55.803 -0.055 0.000 0.802 63 Q CB 1.610 30.328 28.738 -0.033 0.000 1.282 63 Q HN 0.914 nan 8.270 nan 0.000 0.431 64 H N 1.772 120.760 119.070 -0.136 0.000 2.548 64 H HA 0.495 5.051 4.556 0.001 0.000 0.331 64 H C -0.597 174.682 175.328 -0.082 0.000 1.093 64 H CA -0.293 55.634 56.048 -0.202 0.000 1.367 64 H CB 1.061 30.533 29.762 -0.482 0.000 1.455 64 H HN 0.355 nan 8.280 nan 0.000 0.519 65 R N 4.584 125.136 120.500 0.087 0.000 2.360 65 R HA 0.319 4.660 4.340 0.002 0.000 0.318 65 R C -1.134 175.208 176.300 0.069 0.000 0.950 65 R CA -0.627 55.508 56.100 0.059 0.000 0.837 65 R CB 0.531 30.841 30.300 0.018 0.000 1.165 65 R HN 0.656 nan 8.270 nan 0.000 0.458 66 I N 4.012 124.618 120.570 0.060 0.000 2.371 66 I HA 0.097 4.268 4.170 0.002 0.000 0.290 66 I C 0.954 177.066 176.117 -0.009 0.000 1.028 66 I CA -0.056 61.272 61.300 0.048 0.000 1.345 66 I CB 1.977 40.048 38.000 0.118 0.000 1.407 66 I HN 0.683 nan 8.210 nan 0.000 0.501 67 T N 2.511 117.020 114.554 -0.075 0.000 3.045 67 T HA 0.064 4.415 4.350 0.002 0.000 0.239 67 T C 0.558 175.226 174.700 -0.053 0.000 1.008 67 T CA 0.538 62.590 62.100 -0.080 0.000 1.143 67 T CB 0.360 69.143 68.868 -0.141 0.000 0.894 67 T HN 0.775 nan 8.240 nan 0.000 0.451 68 T N -0.062 114.454 114.554 -0.062 0.000 2.909 68 T HA 0.738 5.089 4.350 0.002 0.000 0.299 68 T C -1.459 173.250 174.700 0.014 0.000 1.073 68 T CA -0.836 61.248 62.100 -0.025 0.000 0.999 68 T CB 1.992 70.832 68.868 -0.046 0.000 1.098 68 T HN 0.157 nan 8.240 nan 0.000 0.477 69 L N 2.040 123.292 121.223 0.049 0.000 2.528 69 L HA 0.592 4.933 4.340 0.002 0.000 0.267 69 L C -1.874 175.045 176.870 0.081 0.000 0.961 69 L CA -0.422 54.474 54.840 0.093 0.000 0.866 69 L CB 1.517 43.659 42.059 0.138 0.000 1.248 69 L HN 0.807 nan 8.230 nan 0.000 0.404 70 D N 4.445 124.890 120.400 0.076 0.000 2.879 70 D HA 0.726 5.367 4.640 0.002 0.000 0.236 70 D C -1.047 175.301 176.300 0.080 0.000 1.171 70 D CA -0.242 53.802 54.000 0.072 0.000 0.868 70 D CB 2.570 43.395 40.800 0.041 0.000 1.598 70 D HN 0.581 nan 8.370 nan 0.000 0.497 71 A N 1.874 124.759 122.820 0.108 0.000 2.454 71 A HA 0.735 5.056 4.320 0.002 0.000 0.302 71 A C -1.055 176.551 177.584 0.036 0.000 1.079 71 A CA -0.603 51.490 52.037 0.095 0.000 0.731 71 A CB 2.155 21.252 19.000 0.162 0.000 1.299 71 A HN 0.467 nan 8.150 nan 0.000 0.413 72 Q N 0.886 120.613 119.800 -0.121 0.000 2.377 72 Q HA 0.441 4.782 4.340 0.002 0.000 0.279 72 Q C -2.867 172.885 176.000 -0.413 0.000 1.049 72 Q CA -2.049 53.542 55.803 -0.354 0.000 0.825 72 Q CB 3.111 31.719 28.738 -0.217 0.000 1.401 72 Q HN 0.576 nan 8.270 nan 0.000 0.404 73 P HA 0.013 nan 4.420 nan 0.000 0.271 73 P C -0.453 176.719 177.300 -0.214 0.000 1.220 73 P CA 0.267 63.144 63.100 -0.372 0.000 0.768 73 P CB 1.103 32.563 31.700 -0.399 0.000 0.848 74 A N 3.029 125.779 122.820 -0.116 0.000 2.169 74 A HA 0.168 4.489 4.320 0.002 0.000 0.212 74 A C 0.937 178.489 177.584 -0.054 0.000 1.153 74 A CA 1.199 53.180 52.037 -0.093 0.000 0.756 74 A CB -0.399 18.563 19.000 -0.062 0.000 0.813 74 A HN 0.756 nan 8.150 nan 0.000 0.471 75 S N -2.807 112.872 115.700 -0.036 0.000 2.656 75 S HA 0.436 4.907 4.470 0.002 0.000 0.265 75 S C -2.901 171.649 174.600 -0.082 0.000 1.132 75 S CA -0.125 58.069 58.200 -0.010 0.000 0.819 75 S CB 0.769 64.038 63.200 0.116 0.000 1.119 75 S HN -0.058 nan 8.310 nan 0.000 0.476 76 P HA 0.184 nan 4.420 nan 0.000 0.245 76 P C -0.129 176.876 177.300 -0.492 0.000 1.212 76 P CA 0.497 63.371 63.100 -0.377 0.000 0.774 76 P CB -0.501 30.901 31.700 -0.496 0.000 0.999 77 Y N -0.268 120.023 120.300 -0.016 0.000 2.625 77 Y HA 0.421 4.972 4.550 0.001 0.000 0.285 77 Y C 1.863 177.758 175.900 -0.008 0.000 1.168 77 Y CA 0.350 58.442 58.100 -0.013 0.000 1.250 77 Y CB -0.047 38.400 38.460 -0.022 0.000 1.130 77 Y HN 0.088 nan 8.280 nan 0.000 0.526 78 G N -0.194 108.653 108.800 0.078 0.000 2.213 78 G HA2 -0.282 3.679 3.960 0.002 0.000 0.236 78 G HA3 -0.282 3.679 3.960 0.002 0.000 0.236 78 G C -0.089 174.877 174.900 0.110 0.000 0.991 78 G CA 0.109 45.261 45.100 0.087 0.000 0.629 78 G HN 0.422 nan 8.290 nan 0.000 0.517 79 D N 0.422 120.869 120.400 0.078 0.000 2.329 79 D HA 0.558 5.199 4.640 0.002 0.000 0.246 79 D C 0.171 176.490 176.300 0.030 0.000 1.111 79 D CA -0.429 53.599 54.000 0.048 0.000 0.941 79 D CB 2.026 42.847 40.800 0.035 0.000 1.169 79 D HN 0.394 nan 8.370 nan 0.000 0.441 80 V N 0.500 120.393 119.914 -0.035 0.000 2.735 80 V HA 0.326 4.447 4.120 0.002 0.000 0.310 80 V C -0.562 175.525 176.094 -0.012 0.000 1.061 80 V CA -1.044 61.209 62.300 -0.079 0.000 0.913 80 V CB 1.785 33.487 31.823 -0.202 0.000 1.005 80 V HN 0.500 nan 8.190 nan 0.000 0.428 81 L N 4.931 126.130 121.223 -0.039 0.000 2.296 81 L HA 0.804 5.145 4.340 0.002 0.000 0.286 81 L C -0.717 176.157 176.870 0.007 0.000 1.023 81 L CA 0.022 54.851 54.840 -0.018 0.000 0.812 81 L CB 1.697 43.704 42.059 -0.088 0.000 1.223 81 L HN 0.480 nan 8.230 nan 0.000 0.421 82 V N 5.892 125.847 119.914 0.068 0.000 2.577 82 V HA 0.517 4.638 4.120 0.002 0.000 0.303 82 V C -0.267 175.879 176.094 0.087 0.000 1.042 82 V CA -0.551 61.809 62.300 0.101 0.000 0.872 82 V CB 1.635 33.567 31.823 0.182 0.000 0.998 82 V HN 0.873 nan 8.190 nan 0.000 0.423 83 M N 5.641 125.275 119.600 0.058 0.000 2.311 83 M HA 0.746 5.227 4.480 0.002 0.000 0.325 83 M C -1.893 174.437 176.300 0.050 0.000 1.061 83 M CA -0.451 54.863 55.300 0.023 0.000 0.957 83 M CB 1.487 34.081 32.600 -0.009 0.000 1.646 83 M HN 0.607 nan 8.290 nan 0.000 0.434 84 I N 3.364 123.968 120.570 0.057 0.000 2.608 84 I HA 0.583 4.754 4.170 0.002 0.000 0.295 84 I C -0.232 175.835 176.117 -0.083 0.000 1.049 84 I CA -0.299 61.055 61.300 0.090 0.000 1.063 84 I CB 2.526 40.728 38.000 0.336 0.000 1.248 84 I HN 0.723 nan 8.210 nan 0.000 0.424 85 T N 1.079 115.493 114.554 -0.233 0.000 2.893 85 T HA 0.979 5.330 4.350 0.002 0.000 0.291 85 T C -0.272 174.015 174.700 -0.688 0.000 1.028 85 T CA -0.553 61.238 62.100 -0.514 0.000 0.995 85 T CB 2.033 70.707 68.868 -0.323 0.000 1.051 85 T HN 1.048 nan 8.240 nan 0.000 0.470 86 G N 1.207 109.313 108.800 -1.157 0.000 2.364 86 G HA2 0.528 4.489 3.960 0.002 0.000 0.286 86 G HA3 0.528 4.489 3.960 0.002 0.000 0.286 86 G C -2.254 172.304 174.900 -0.570 0.000 1.241 86 G CA -0.747 43.900 45.100 -0.756 0.000 0.887 86 G HN 0.742 nan 8.290 nan 0.000 0.484 87 D N -0.448 119.906 120.400 -0.076 0.000 2.433 87 D HA 0.636 5.277 4.640 0.002 0.000 0.236 87 D C -1.077 175.322 176.300 0.165 0.000 1.026 87 D CA -0.330 53.709 54.000 0.066 0.000 0.884 87 D CB 2.602 43.389 40.800 -0.021 0.000 1.384 87 D HN 0.262 nan 8.370 nan 0.000 0.477 88 L N 1.367 122.621 121.223 0.052 0.000 2.305 88 L HA 0.413 4.754 4.340 0.002 0.000 0.284 88 L C -1.013 175.770 176.870 -0.144 0.000 1.013 88 L CA -0.393 54.340 54.840 -0.178 0.000 0.819 88 L CB 1.145 43.084 42.059 -0.200 0.000 1.227 88 L HN 0.260 nan 8.230 nan 0.000 0.417 89 L N 6.502 127.620 121.223 -0.174 0.000 2.272 89 L HA 0.469 4.810 4.340 0.002 0.000 0.284 89 L C -0.448 176.321 176.870 -0.168 0.000 1.045 89 L CA -0.265 54.503 54.840 -0.120 0.000 0.842 89 L CB 0.795 42.806 42.059 -0.079 0.000 1.224 89 L HN 0.504 nan 8.230 nan 0.000 0.430 90 I N 3.533 124.015 120.570 -0.147 0.000 2.342 90 I HA 0.196 4.367 4.170 0.002 0.000 0.291 90 I C 0.433 176.512 176.117 -0.062 0.000 1.010 90 I CA -0.290 60.909 61.300 -0.169 0.000 1.308 90 I CB 0.941 38.878 38.000 -0.105 0.000 1.400 90 I HN 0.644 nan 8.210 nan 0.000 0.488 91 D N 4.437 124.810 120.400 -0.045 0.000 3.574 91 D HA -0.337 4.304 4.640 0.002 0.000 0.153 91 D C 1.081 177.383 176.300 0.003 0.000 0.965 91 D CA 2.058 56.067 54.000 0.015 0.000 1.047 91 D CB -0.238 40.597 40.800 0.058 0.000 0.492 91 D HN 0.739 nan 8.370 nan 0.000 0.492 92 E N 0.657 120.866 120.200 0.015 0.000 2.496 92 E HA 0.475 4.826 4.350 0.002 0.000 0.200 92 E C 0.567 177.173 176.600 0.009 0.000 1.016 92 E CA 1.108 57.514 56.400 0.010 0.000 0.962 92 E CB -0.620 29.089 29.700 0.015 0.000 1.071 92 E HN 0.673 nan 8.360 nan 0.000 0.457 93 E N 0.290 120.494 120.200 0.007 0.000 2.354 93 E HA 0.383 4.734 4.350 0.002 0.000 0.269 93 E C 0.788 177.388 176.600 0.000 0.000 1.036 93 E CA -0.149 56.257 56.400 0.009 0.000 0.876 93 E CB 0.533 30.243 29.700 0.016 0.000 1.009 93 E HN 0.431 nan 8.360 nan 0.000 0.416 94 Q N 0.906 120.708 119.800 0.004 0.000 2.036 94 Q HA 0.014 4.354 4.340 0.002 0.000 0.195 94 Q C 0.953 176.951 176.000 -0.002 0.000 0.971 94 Q CA 0.940 56.743 55.803 -0.000 0.000 0.826 94 Q CB -0.122 28.617 28.738 0.002 0.000 0.896 94 Q HN 0.792 nan 8.270 nan 0.000 0.449 95 N N 3.437 122.140 118.700 0.005 0.000 2.348 95 N HA -0.030 4.711 4.740 0.002 0.000 0.286 95 N C -2.321 173.189 175.510 0.000 0.000 1.371 95 N CA -0.821 52.233 53.050 0.006 0.000 0.966 95 N CB 0.475 38.974 38.487 0.020 0.000 1.356 95 N HN 0.095 nan 8.380 nan 0.000 0.490 96 P HA 0.011 nan 4.420 nan 0.000 0.271 96 P C -1.051 176.234 177.300 -0.025 0.000 1.218 96 P CA -0.101 62.985 63.100 -0.024 0.000 0.780 96 P CB 1.007 32.689 31.700 -0.030 0.000 0.901 97 Q N 1.897 121.679 119.800 -0.029 0.000 2.325 97 Q HA 0.299 4.640 4.340 0.002 0.000 0.262 97 Q C -0.096 175.867 176.000 -0.062 0.000 0.968 97 Q CA -0.307 55.465 55.803 -0.052 0.000 0.877 97 Q CB 0.904 29.627 28.738 -0.026 0.000 1.253 97 Q HN 0.275 nan 8.270 nan 0.000 0.448 98 R N 2.426 122.842 120.500 -0.139 0.000 2.590 98 R HA 0.403 4.744 4.340 0.002 0.000 0.274 98 R C -0.352 175.841 176.300 -0.178 0.000 1.061 98 R CA 0.086 56.080 56.100 -0.177 0.000 1.081 98 R CB 0.380 30.551 30.300 -0.215 0.000 0.984 98 R HN 0.596 nan 8.270 nan 0.000 0.448 99 F N -1.922 117.862 119.950 -0.276 0.000 2.626 99 F HA 0.624 5.151 4.527 0.001 0.000 0.311 99 F C -1.212 174.400 175.800 -0.313 0.000 1.088 99 F CA -0.927 56.836 58.000 -0.394 0.000 0.949 99 F CB 1.839 40.620 39.000 -0.364 0.000 1.322 99 F HN 0.213 nan 8.300 nan 0.000 0.461 100 S N 1.507 117.073 115.700 -0.224 0.000 2.538 100 S HA 0.612 5.083 4.470 0.002 0.000 0.288 100 S C -1.529 173.063 174.600 -0.013 0.000 1.108 100 S CA -0.679 57.408 58.200 -0.188 0.000 0.971 100 S CB 1.816 64.890 63.200 -0.210 0.000 1.041 100 S HN 0.822 nan 8.310 nan 0.000 0.483 101 Q N 1.800 121.648 119.800 0.080 0.000 2.379 101 Q HA 0.738 5.079 4.340 0.002 0.000 0.278 101 Q C -2.101 173.819 176.000 -0.133 0.000 1.068 101 Q CA -0.598 55.225 55.803 0.034 0.000 0.816 101 Q CB 1.763 30.621 28.738 0.200 0.000 1.387 101 Q HN 0.491 nan 8.270 nan 0.000 0.413 102 V N 3.788 123.570 119.914 -0.219 0.000 2.656 102 V HA 0.602 4.723 4.120 0.002 0.000 0.307 102 V C -1.138 174.830 176.094 -0.209 0.000 1.051 102 V CA -0.490 61.714 62.300 -0.161 0.000 0.893 102 V CB 1.663 33.459 31.823 -0.044 0.000 0.999 102 V HN 0.703 nan 8.190 nan 0.000 0.426 103 F N 2.527 122.516 119.950 0.064 0.000 2.520 103 F HA 0.503 5.032 4.527 0.003 0.000 0.322 103 F C 0.055 175.904 175.800 0.081 0.000 1.103 103 F CA -0.654 57.374 58.000 0.047 0.000 0.926 103 F CB 1.801 40.779 39.000 -0.037 0.000 1.154 103 F HN 0.515 nan 8.300 nan 0.000 0.453 104 H N 4.981 124.172 119.070 0.202 0.000 2.638 104 H HA 0.494 5.052 4.556 0.003 0.000 0.303 104 H C -1.322 173.986 175.328 -0.034 0.000 1.034 104 H CA -0.754 55.341 56.048 0.079 0.000 1.225 104 H CB 0.818 30.674 29.762 0.157 0.000 1.394 104 H HN 0.532 nan 8.280 nan 0.000 0.477 105 L N 6.316 127.466 121.223 -0.122 0.000 2.275 105 L HA 0.293 4.634 4.340 0.002 0.000 0.288 105 L C -0.384 176.219 176.870 -0.445 0.000 1.046 105 L CA -0.822 53.745 54.840 -0.457 0.000 0.805 105 L CB 1.310 42.865 42.059 -0.841 0.000 1.193 105 L HN 0.557 nan 8.230 nan 0.000 0.426 106 I N 4.990 125.225 120.570 -0.559 0.000 2.377 106 I HA 0.350 4.521 4.170 0.002 0.000 0.293 106 I C -2.037 173.977 176.117 -0.170 0.000 0.987 106 I CA -2.805 58.204 61.300 -0.485 0.000 1.185 106 I CB 1.427 38.872 38.000 -0.925 0.000 1.341 106 I HN 0.302 nan 8.210 nan 0.000 0.455 107 P HA 0.051 nan 4.420 nan 0.000 0.265 107 P C -0.622 176.617 177.300 -0.102 0.000 1.193 107 P CA 0.249 63.258 63.100 -0.152 0.000 0.765 107 P CB 1.321 32.947 31.700 -0.122 0.000 0.823 108 D N 2.064 122.375 120.400 -0.149 0.000 2.591 108 D HA 0.340 4.981 4.640 0.002 0.000 0.222 108 D C 0.653 176.903 176.300 -0.083 0.000 1.360 108 D CA 0.350 54.340 54.000 -0.017 0.000 0.967 108 D CB 1.361 42.258 40.800 0.161 0.000 1.456 108 D HN 0.608 nan 8.370 nan 0.000 0.588 109 G N 4.783 113.540 108.800 -0.072 0.000 2.561 109 G HA2 -0.324 3.637 3.960 0.002 0.000 0.289 109 G HA3 -0.324 3.637 3.960 0.002 0.000 0.289 109 G C 0.582 175.405 174.900 -0.129 0.000 1.169 109 G CA 0.173 45.226 45.100 -0.078 0.000 0.980 109 G HN 0.578 nan 8.290 nan 0.000 0.550 110 N N 1.333 119.957 118.700 -0.127 0.000 2.251 110 N HA 0.366 5.107 4.740 0.002 0.000 0.217 110 N C 0.567 175.950 175.510 -0.211 0.000 1.124 110 N CA 0.996 53.956 53.050 -0.151 0.000 0.843 110 N CB 1.070 39.500 38.487 -0.096 0.000 1.024 110 N HN 0.533 nan 8.380 nan 0.000 0.501 111 S N -0.990 114.547 115.700 -0.271 0.000 3.952 111 S HA 0.635 5.106 4.470 0.002 0.000 0.293 111 S C -1.722 172.511 174.600 -0.610 0.000 1.090 111 S CA -0.326 57.689 58.200 -0.308 0.000 1.264 111 S CB 0.481 63.671 63.200 -0.016 0.000 1.393 111 S HN 0.047 nan 8.310 nan 0.000 0.757 112 Y N -0.316 119.781 120.300 -0.338 0.000 2.728 112 Y HA 0.619 5.170 4.550 0.002 0.000 0.330 112 Y C -1.138 174.551 175.900 -0.351 0.000 1.234 112 Y CA -1.002 56.790 58.100 -0.514 0.000 1.070 112 Y CB 1.071 38.978 38.460 -0.922 0.000 1.300 112 Y HN 0.757 nan 8.280 nan 0.000 0.467 113 Y N -1.964 118.252 120.300 -0.139 0.000 2.553 113 Y HA 0.816 5.366 4.550 0.001 0.000 0.347 113 Y C -1.708 174.130 175.900 -0.103 0.000 1.019 113 Y CA -1.928 56.143 58.100 -0.048 0.000 1.032 113 Y CB 0.701 39.176 38.460 0.026 0.000 1.284 113 Y HN 0.324 nan 8.280 nan 0.000 0.466 114 V N 4.945 124.904 119.914 0.076 0.000 2.432 114 V HA 0.080 4.201 4.120 0.002 0.000 0.271 114 V C 0.179 176.452 176.094 0.299 0.000 1.046 114 V CA 0.101 62.402 62.300 0.001 0.000 0.945 114 V CB 0.367 32.081 31.823 -0.182 0.000 0.992 114 V HN 0.969 nan 8.190 nan 0.000 0.471 115 F N 3.922 123.880 119.950 0.013 0.000 2.317 115 F HA 0.308 4.835 4.527 0.000 0.000 0.290 115 F C 1.060 176.993 175.800 0.221 0.000 1.075 115 F CA 0.552 58.630 58.000 0.130 0.000 1.380 115 F CB 0.560 39.467 39.000 -0.155 0.000 1.093 115 F HN 0.450 nan 8.300 nan 0.000 0.524 116 N N 1.098 120.000 118.700 0.337 0.000 2.284 116 N HA 0.190 4.931 4.740 0.002 0.000 0.300 116 N C -1.904 173.818 175.510 0.353 0.000 1.047 116 N CA -0.283 52.944 53.050 0.295 0.000 0.821 116 N CB 1.764 40.482 38.487 0.386 0.000 1.337 116 N HN 0.049 nan 8.380 nan 0.000 0.482 117 D N 2.547 123.135 120.400 0.314 0.000 2.602 117 D HA 0.407 5.048 4.640 0.002 0.000 0.245 117 D C -1.078 175.353 176.300 0.220 0.000 1.325 117 D CA -0.271 53.937 54.000 0.347 0.000 0.952 117 D CB 0.900 42.032 40.800 0.554 0.000 1.317 117 D HN 0.392 nan 8.370 nan 0.000 0.577 118 I N 3.773 124.414 120.570 0.118 0.000 2.436 118 I HA 0.446 4.617 4.170 0.002 0.000 0.289 118 I C -0.936 175.246 176.117 0.109 0.000 1.010 118 I CA -1.076 60.288 61.300 0.107 0.000 1.098 118 I CB 1.749 39.781 38.000 0.053 0.000 1.266 118 I HN 0.249 nan 8.210 nan 0.000 0.434 119 F N 6.853 126.769 119.950 -0.057 0.000 2.547 119 F HA 0.663 5.191 4.527 0.003 0.000 0.316 119 F C -0.916 174.753 175.800 -0.220 0.000 1.121 119 F CA -0.431 57.487 58.000 -0.138 0.000 0.911 119 F CB 1.258 40.156 39.000 -0.170 0.000 1.179 119 F HN 0.306 nan 8.300 nan 0.000 0.443 120 R N 6.080 126.049 120.500 -0.885 0.000 2.651 120 R HA 0.512 4.853 4.340 0.002 0.000 0.278 120 R C -1.575 174.227 176.300 -0.830 0.000 1.010 120 R CA -0.869 54.822 56.100 -0.682 0.000 0.896 120 R CB 2.377 32.482 30.300 -0.325 0.000 1.211 120 R HN 0.758 nan 8.270 nan 0.000 0.456 121 L N 2.277 123.151 121.223 -0.582 0.000 2.379 121 L HA 0.442 4.783 4.340 0.002 0.000 0.269 121 L C 0.014 176.571 176.870 -0.520 0.000 1.084 121 L CA -0.703 53.822 54.840 -0.525 0.000 0.802 121 L CB 0.976 42.778 42.059 -0.429 0.000 1.175 121 L HN 0.382 nan 8.230 nan 0.000 0.448 122 N N 2.114 120.471 118.700 -0.571 0.000 2.354 122 N HA 0.422 5.163 4.740 0.002 0.000 0.287 122 N C -1.406 173.816 175.510 -0.481 0.000 1.016 122 N CA -0.451 52.352 53.050 -0.411 0.000 0.871 122 N CB 1.848 40.180 38.487 -0.258 0.000 1.299 122 N HN 0.309 nan 8.380 nan 0.000 0.482 123 Y N -0.362 119.907 120.300 -0.053 0.000 2.549 123 Y HA 0.459 5.008 4.550 -0.000 0.000 0.339 123 Y C 1.066 176.945 175.900 -0.034 0.000 1.053 123 Y CA -0.838 57.241 58.100 -0.035 0.000 1.105 123 Y CB 1.358 39.805 38.460 -0.022 0.000 1.258 123 Y HN 0.384 nan 8.280 nan 0.000 0.478 124 S N 0.000 115.786 115.700 0.143 0.000 2.498 124 S HA 0.000 4.471 4.470 0.002 0.000 0.327 124 S CA 0.000 58.241 58.200 0.068 0.000 1.107 124 S CB 0.000 63.221 63.200 0.034 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517