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 1prt_1_H DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPQEQI TQHGSPYGRc ANKTRALTVA ELRGSGDLQE YLRHVTRGWS DATA SEQUENCE IFALYDGTYL GGEYGGVIKD GTPGGAFDLK TTFcIMTTRN TGQPATDHYY DATA SEQUENCE SNVTATRLLS STNSRLcAVF VRSGQPVIGA cTSPYDGKYW SMYSRLRKML DATA SEQUENCE YLIYVAGISV RVHVSKEEQY YDYEDATFET YALTGISIcN PGSSLc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.882 174.900 -0.030 0.000 0.946 4 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 5 I N 0.164 120.710 120.570 -0.040 0.000 3.108 5 I HA 0.561 4.731 4.170 -0.000 0.000 0.312 5 I C 0.061 176.138 176.117 -0.066 0.000 1.095 5 I CA -1.394 59.864 61.300 -0.070 0.000 1.000 5 I CB 2.780 40.742 38.000 -0.063 0.000 1.229 5 I HN 0.027 nan 8.210 nan 0.000 0.454 6 V N 4.630 124.490 119.914 -0.090 0.000 2.498 6 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 6 V C -0.261 175.808 176.094 -0.042 0.000 1.048 6 V CA -0.278 61.990 62.300 -0.053 0.000 0.967 6 V CB 1.185 32.975 31.823 -0.054 0.000 0.988 6 V HN 0.293 nan 8.190 nan 0.000 0.473 7 I N 7.391 127.935 120.570 -0.044 0.000 2.354 7 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 7 I C -2.186 173.827 176.117 -0.175 0.000 0.989 7 I CA -2.033 59.212 61.300 -0.092 0.000 1.188 7 I CB 1.834 39.785 38.000 -0.082 0.000 1.342 7 I HN 0.485 nan 8.210 nan 0.000 0.457 8 P HA 0.174 nan 4.420 nan 0.000 0.267 8 P C -2.487 174.568 177.300 -0.407 0.000 1.205 8 P CA -0.786 61.938 63.100 -0.626 0.000 0.765 8 P CB -0.148 31.210 31.700 -0.569 0.000 0.828 9 P HA 0.009 nan 4.420 nan 0.000 0.270 9 P C 1.016 178.169 177.300 -0.245 0.000 1.223 9 P CA -0.145 62.821 63.100 -0.223 0.000 0.785 9 P CB 0.444 32.056 31.700 -0.147 0.000 0.923 10 Q N 1.792 121.469 119.800 -0.204 0.000 2.197 10 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 10 Q C 1.368 177.195 176.000 -0.289 0.000 0.984 10 Q CA 1.493 57.146 55.803 -0.250 0.000 0.869 10 Q CB 0.038 28.656 28.738 -0.200 0.000 0.906 10 Q HN 0.464 nan 8.270 nan 0.000 0.426 11 E N -0.430 119.644 120.200 -0.211 0.000 2.427 11 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 11 E C 0.655 177.151 176.600 -0.173 0.000 1.028 11 E CA 0.364 56.655 56.400 -0.182 0.000 0.864 11 E CB -0.015 29.619 29.700 -0.109 0.000 0.813 11 E HN 0.359 nan 8.360 nan 0.000 0.514 12 Q N 0.922 120.600 119.800 -0.203 0.000 2.283 12 Q HA 0.278 4.618 4.340 -0.000 0.000 0.223 12 Q C 0.046 175.934 176.000 -0.187 0.000 0.918 12 Q CA 0.088 55.785 55.803 -0.177 0.000 0.952 12 Q CB -0.477 28.086 28.738 -0.291 0.000 1.030 12 Q HN 0.391 nan 8.270 nan 0.000 0.452 13 I N 0.337 120.776 120.570 -0.218 0.000 2.509 13 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 13 I C -0.085 175.933 176.117 -0.164 0.000 1.020 13 I CA -0.655 60.506 61.300 -0.232 0.000 1.088 13 I CB 1.856 39.617 38.000 -0.398 0.000 1.267 13 I HN 0.009 nan 8.210 nan 0.000 0.430 14 T N 3.166 117.670 114.554 -0.084 0.000 2.916 14 T HA 0.113 4.463 4.350 -0.000 0.000 0.303 14 T C 0.938 175.632 174.700 -0.011 0.000 1.025 14 T CA -0.255 61.837 62.100 -0.013 0.000 1.142 14 T CB 1.164 70.063 68.868 0.051 0.000 0.947 14 T HN 0.775 nan 8.240 nan 0.000 0.544 15 Q N 2.334 122.139 119.800 0.009 0.000 2.002 15 Q HA -0.125 4.214 4.340 -0.000 0.000 0.204 15 Q C 0.143 176.107 176.000 -0.060 0.000 0.988 15 Q CA 1.233 57.023 55.803 -0.022 0.000 0.843 15 Q CB -0.488 28.249 28.738 -0.003 0.000 0.908 15 Q HN 0.866 nan 8.270 nan 0.000 0.420 16 H N -0.069 119.061 119.070 0.099 0.000 2.457 16 H HA 0.524 5.079 4.556 -0.001 0.000 0.335 16 H C -0.008 175.401 175.328 0.135 0.000 1.115 16 H CA -0.242 55.880 56.048 0.123 0.000 1.219 16 H CB 1.783 31.595 29.762 0.083 0.000 1.471 16 H HN 0.410 nan 8.280 nan 0.000 0.491 17 G N 1.003 109.987 108.800 0.307 0.000 2.683 17 G HA2 0.298 4.257 3.960 -0.000 0.000 0.260 17 G HA3 0.298 4.257 3.960 -0.000 0.000 0.260 17 G C -0.631 174.343 174.900 0.124 0.000 1.238 17 G CA -0.545 44.696 45.100 0.236 0.000 0.934 17 G HN 0.556 nan 8.290 nan 0.000 0.534 18 S N 1.323 117.055 115.700 0.053 0.000 2.513 18 S HA 0.609 5.079 4.470 -0.000 0.000 0.299 18 S C -2.480 172.068 174.600 -0.087 0.000 1.087 18 S CA -0.874 57.323 58.200 -0.005 0.000 1.012 18 S CB 2.614 65.815 63.200 0.002 0.000 1.044 18 S HN 0.587 nan 8.310 nan 0.000 0.485 19 P HA 0.186 nan 4.420 nan 0.000 0.276 19 P C -0.711 176.415 177.300 -0.288 0.000 1.252 19 P CA -0.227 62.633 63.100 -0.401 0.000 0.802 19 P CB -0.038 31.210 31.700 -0.753 0.000 1.035 20 Y N -1.681 118.576 120.300 -0.073 0.000 3.769 20 Y HA -0.223 4.327 4.550 0.000 0.000 0.214 20 Y C 1.463 177.262 175.900 -0.167 0.000 1.142 20 Y CA 0.815 58.874 58.100 -0.068 0.000 1.543 20 Y CB -3.112 35.322 38.460 -0.043 0.000 1.467 20 Y HN 0.785 nan 8.280 nan 0.000 0.620 21 G N -0.690 107.971 108.800 -0.232 0.000 2.168 21 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.257 21 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.257 21 G C 0.399 174.960 174.900 -0.565 0.000 0.997 21 G CA 0.191 44.782 45.100 -0.848 0.000 0.708 21 G HN 0.512 nan 8.290 nan 0.000 0.520 22 R N 0.389 120.780 120.500 -0.182 0.000 2.825 22 R HA 0.391 4.731 4.340 -0.000 0.000 0.261 22 R C 0.165 176.426 176.300 -0.065 0.000 1.341 22 R CA -0.386 55.666 56.100 -0.079 0.000 1.353 22 R CB -0.881 29.450 30.300 0.052 0.000 1.191 22 R HN 0.259 nan 8.270 nan 0.000 0.590 23 c N 2.652 121.191 118.600 -0.101 0.000 2.637 23 c HA 0.347 4.917 4.570 -0.000 0.000 0.418 23 c C 1.358 175.432 174.090 -0.028 0.000 1.319 23 c CA -0.479 55.823 56.329 -0.046 0.000 1.949 23 c CB 0.046 42.537 42.510 -0.032 0.000 2.639 23 c HN 0.814 nan 8.230 nan 0.000 0.594 24 A N 5.009 127.822 122.820 -0.011 0.000 2.552 24 A HA 0.084 4.404 4.320 -0.000 0.000 0.241 24 A C 0.572 178.136 177.584 -0.033 0.000 1.103 24 A CA 0.211 52.238 52.037 -0.016 0.000 0.789 24 A CB 0.109 19.106 19.000 -0.005 0.000 1.050 24 A HN 0.930 nan 8.150 nan 0.000 0.515 25 N N 0.371 119.042 118.700 -0.048 0.000 2.479 25 N HA 0.167 4.906 4.740 -0.000 0.000 0.257 25 N C 0.366 175.835 175.510 -0.067 0.000 1.232 25 N CA 0.512 53.517 53.050 -0.076 0.000 0.920 25 N CB 0.613 39.038 38.487 -0.103 0.000 1.105 25 N HN 0.632 nan 8.380 nan 0.000 0.444 26 K N -2.657 117.693 120.400 -0.082 0.000 3.547 26 K HA -0.182 4.138 4.320 -0.000 0.000 0.309 26 K C -0.075 176.512 176.600 -0.020 0.000 1.324 26 K CA 1.381 57.633 56.287 -0.059 0.000 0.988 26 K CB -1.681 30.790 32.500 -0.048 0.000 1.261 26 K HN 0.859 nan 8.250 nan 0.000 0.444 27 T N -1.506 113.036 114.554 -0.020 0.000 2.906 27 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 27 T C -0.921 173.776 174.700 -0.005 0.000 1.061 27 T CA -1.033 61.067 62.100 0.000 0.000 1.000 27 T CB 2.897 71.769 68.868 0.005 0.000 1.103 27 T HN 0.282 nan 8.240 nan 0.000 0.486 28 R N 1.263 121.769 120.500 0.009 0.000 2.740 28 R HA 0.724 5.063 4.340 -0.000 0.000 0.273 28 R C -0.750 175.576 176.300 0.042 0.000 0.998 28 R CA -0.573 55.534 56.100 0.011 0.000 0.900 28 R CB 1.723 32.016 30.300 -0.012 0.000 1.223 28 R HN 1.014 nan 8.270 nan 0.000 0.466 29 A N 2.623 125.494 122.820 0.084 0.000 2.520 29 A HA 0.233 4.552 4.320 -0.000 0.000 0.235 29 A C -0.134 177.540 177.584 0.149 0.000 1.065 29 A CA -0.354 51.781 52.037 0.163 0.000 0.764 29 A CB 0.073 19.263 19.000 0.317 0.000 1.002 29 A HN 0.578 nan 8.150 nan 0.000 0.502 30 L N 2.372 123.693 121.223 0.162 0.000 2.371 30 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 30 L C 0.960 177.927 176.870 0.162 0.000 1.124 30 L CA 0.623 55.526 54.840 0.104 0.000 0.816 30 L CB 0.951 43.043 42.059 0.055 0.000 1.129 30 L HN 0.897 nan 8.230 nan 0.000 0.448 31 T N 1.215 115.837 114.554 0.113 0.000 2.881 31 T HA 0.372 4.722 4.350 -0.000 0.000 0.278 31 T C 1.196 175.964 174.700 0.113 0.000 0.982 31 T CA -0.378 61.817 62.100 0.159 0.000 0.989 31 T CB 1.075 70.022 68.868 0.132 0.000 1.058 31 T HN 0.387 nan 8.240 nan 0.000 0.529 32 V N 1.387 121.374 119.914 0.122 0.000 2.229 32 V HA -0.072 4.048 4.120 -0.000 0.000 0.243 32 V C 3.091 179.222 176.094 0.062 0.000 1.042 32 V CA 2.441 64.797 62.300 0.094 0.000 1.000 32 V CB -1.489 30.386 31.823 0.085 0.000 0.637 32 V HN 1.105 nan 8.190 nan 0.000 0.446 33 A N -1.014 121.840 122.820 0.056 0.000 2.032 33 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 33 A C 2.097 179.687 177.584 0.009 0.000 1.165 33 A CA 2.266 54.322 52.037 0.032 0.000 0.645 33 A CB -0.525 18.493 19.000 0.030 0.000 0.807 33 A HN 0.692 nan 8.150 nan 0.000 0.453 34 E N -1.239 118.965 120.200 0.006 0.000 2.076 34 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 34 E C 1.932 178.502 176.600 -0.050 0.000 0.979 34 E CA 0.980 57.362 56.400 -0.030 0.000 0.807 34 E CB -0.137 29.539 29.700 -0.040 0.000 0.761 34 E HN 0.532 nan 8.360 nan 0.000 0.454 35 L N 1.135 122.335 121.223 -0.038 0.000 2.044 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 35 L C 2.249 179.098 176.870 -0.035 0.000 1.075 35 L CA 1.644 56.443 54.840 -0.068 0.000 0.747 35 L CB -0.283 41.733 42.059 -0.072 0.000 0.903 35 L HN -0.119 nan 8.230 nan 0.000 0.435 36 R N -0.595 119.907 120.500 0.004 0.000 2.316 36 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 36 R C 1.262 177.564 176.300 0.005 0.000 1.137 36 R CA 1.213 57.326 56.100 0.022 0.000 1.012 36 R CB -0.419 29.903 30.300 0.036 0.000 0.859 36 R HN 0.551 nan 8.270 nan 0.000 0.474 37 G N -1.077 107.714 108.800 -0.015 0.000 3.651 37 G HA2 0.065 4.025 3.960 -0.000 0.000 0.279 37 G HA3 0.065 4.025 3.960 -0.000 0.000 0.279 37 G C -0.734 174.144 174.900 -0.037 0.000 1.024 37 G CA -0.200 44.887 45.100 -0.021 0.000 0.813 37 G HN 0.170 nan 8.290 nan 0.000 0.518 38 S N -0.239 115.432 115.700 -0.048 0.000 2.733 38 S HA 0.523 4.993 4.470 -0.000 0.000 0.307 38 S C 1.518 176.086 174.600 -0.053 0.000 1.127 38 S CA 0.196 58.356 58.200 -0.065 0.000 1.097 38 S CB 0.955 64.093 63.200 -0.103 0.000 1.003 38 S HN 0.218 nan 8.310 nan 0.000 0.477 39 G N 3.502 112.278 108.800 -0.039 0.000 2.418 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 39 G C 0.759 175.640 174.900 -0.032 0.000 1.158 39 G CA 1.225 46.309 45.100 -0.026 0.000 0.771 39 G HN 0.727 nan 8.290 nan 0.000 0.545 40 D N -0.027 120.345 120.400 -0.047 0.000 2.149 40 D HA -0.091 4.548 4.640 -0.000 0.000 0.198 40 D C 2.264 178.539 176.300 -0.042 0.000 0.990 40 D CA 0.464 54.436 54.000 -0.047 0.000 0.839 40 D CB -0.077 40.680 40.800 -0.072 0.000 0.948 40 D HN 0.172 nan 8.370 nan 0.000 0.460 41 L N 0.471 121.639 121.223 -0.090 0.000 2.072 41 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 41 L C 2.138 178.947 176.870 -0.102 0.000 1.079 41 L CA 1.627 56.388 54.840 -0.133 0.000 0.752 41 L CB -0.586 41.350 42.059 -0.205 0.000 0.906 41 L HN 0.033 nan 8.230 nan 0.000 0.436 42 Q N -1.164 118.592 119.800 -0.075 0.000 2.079 42 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 42 Q C 2.099 178.109 176.000 0.016 0.000 0.974 42 Q CA 1.539 57.322 55.803 -0.032 0.000 0.840 42 Q CB -0.041 28.709 28.738 0.021 0.000 0.898 42 Q HN 0.368 nan 8.270 nan 0.000 0.430 43 E N 0.219 120.428 120.200 0.016 0.000 2.038 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 43 E C 1.635 178.254 176.600 0.031 0.000 1.000 43 E CA 1.312 57.725 56.400 0.022 0.000 0.803 43 E CB -0.358 29.341 29.700 -0.001 0.000 0.750 43 E HN 0.395 nan 8.360 nan 0.000 0.448 44 Y N 0.759 121.009 120.300 -0.084 0.000 2.040 44 Y HA -0.299 4.252 4.550 0.000 0.000 0.275 44 Y C 1.907 177.756 175.900 -0.084 0.000 1.171 44 Y CA 2.308 60.354 58.100 -0.089 0.000 1.123 44 Y CB -0.470 37.892 38.460 -0.164 0.000 0.963 44 Y HN 0.068 nan 8.280 nan 0.000 0.493 45 L N -0.216 120.933 121.223 -0.124 0.000 1.989 45 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 45 L C 2.689 179.525 176.870 -0.057 0.000 1.071 45 L CA 1.852 56.563 54.840 -0.215 0.000 0.749 45 L CB -0.703 41.121 42.059 -0.391 0.000 0.890 45 L HN 0.131 nan 8.230 nan 0.000 0.431 46 R N -1.026 119.513 120.500 0.065 0.000 2.103 46 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 46 R C 2.117 178.426 176.300 0.015 0.000 1.142 46 R CA 1.364 57.515 56.100 0.084 0.000 0.960 46 R CB -0.487 29.867 30.300 0.090 0.000 0.858 46 R HN 0.416 nan 8.270 nan 0.000 0.439 47 H N -0.509 118.483 119.070 -0.130 0.000 2.566 47 H HA 0.078 4.634 4.556 0.000 0.000 0.280 47 H C 0.399 175.590 175.328 -0.229 0.000 1.042 47 H CA 0.497 56.451 56.048 -0.157 0.000 1.168 47 H CB 0.492 30.165 29.762 -0.149 0.000 1.340 47 H HN 0.025 nan 8.280 nan 0.000 0.597 48 V N 0.211 119.954 119.914 -0.284 0.000 3.777 48 V HA 0.061 4.181 4.120 -0.000 0.000 0.285 48 V C -0.300 175.707 176.094 -0.146 0.000 1.668 48 V CA 0.144 62.259 62.300 -0.309 0.000 1.178 48 V CB 0.811 32.331 31.823 -0.506 0.000 0.962 48 V HN 0.247 nan 8.190 nan 0.000 0.411 49 T N 4.985 119.505 114.554 -0.057 0.000 2.753 49 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 49 T C -0.300 174.451 174.700 0.086 0.000 0.981 49 T CA -0.392 61.765 62.100 0.095 0.000 0.956 49 T CB 0.497 69.478 68.868 0.187 0.000 0.936 49 T HN 0.288 nan 8.240 nan 0.000 0.463 50 R N 2.081 122.642 120.500 0.101 0.000 2.668 50 R HA 0.833 5.173 4.340 -0.000 0.000 0.279 50 R C 0.661 176.980 176.300 0.032 0.000 0.976 50 R CA -0.717 55.396 56.100 0.021 0.000 0.978 50 R CB 0.920 31.214 30.300 -0.010 0.000 1.133 50 R HN 0.885 nan 8.270 nan 0.000 0.484 51 G N 0.756 109.503 108.800 -0.088 0.000 2.660 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 51 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 51 G C -1.151 173.653 174.900 -0.161 0.000 1.328 51 G CA -0.496 44.530 45.100 -0.123 0.000 0.884 51 G HN 0.668 nan 8.290 nan 0.000 0.531 52 W N 2.229 123.561 121.300 0.054 0.000 2.237 52 W HA 0.521 5.179 4.660 -0.002 0.000 0.420 52 W C 1.214 177.979 176.519 0.411 0.000 0.635 52 W CA 0.014 57.416 57.345 0.094 0.000 2.255 52 W CB 0.246 29.651 29.460 -0.092 0.000 1.432 52 W HN 0.765 nan 8.180 nan 0.000 0.643 53 S N 0.137 116.091 115.700 0.424 0.000 2.565 53 S HA 0.763 5.233 4.470 -0.000 0.000 0.290 53 S C -0.529 174.072 174.600 0.002 0.000 1.150 53 S CA -0.713 57.558 58.200 0.117 0.000 1.058 53 S CB 1.930 65.080 63.200 -0.083 0.000 1.032 53 S HN 0.122 nan 8.310 nan 0.000 0.510 54 I N 1.800 122.210 120.570 -0.268 0.000 2.569 54 I HA 0.534 4.703 4.170 -0.000 0.000 0.296 54 I C -1.290 174.618 176.117 -0.348 0.000 1.028 54 I CA -0.764 60.423 61.300 -0.188 0.000 1.082 54 I CB 1.664 39.537 38.000 -0.212 0.000 1.264 54 I HN 0.549 nan 8.210 nan 0.000 0.429 55 F N 2.870 122.797 119.950 -0.037 0.000 2.579 55 F HA 0.742 5.269 4.527 -0.001 0.000 0.324 55 F C 0.408 176.154 175.800 -0.090 0.000 1.058 55 F CA -0.964 56.928 58.000 -0.180 0.000 0.944 55 F CB 1.544 40.226 39.000 -0.531 0.000 1.245 55 F HN 0.365 nan 8.300 nan 0.000 0.477 56 A N 2.544 125.402 122.820 0.064 0.000 2.309 56 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 56 A C -0.808 176.894 177.584 0.197 0.000 1.165 56 A CA -0.418 51.702 52.037 0.138 0.000 0.821 56 A CB 0.384 19.497 19.000 0.189 0.000 1.102 56 A HN 0.758 nan 8.150 nan 0.000 0.500 57 L N 0.739 122.111 121.223 0.248 0.000 2.279 57 L HA 0.338 4.678 4.340 -0.000 0.000 0.262 57 L C 1.129 178.195 176.870 0.327 0.000 1.019 57 L CA -0.721 54.292 54.840 0.289 0.000 0.823 57 L CB 1.094 43.297 42.059 0.239 0.000 1.358 57 L HN 0.965 nan 8.230 nan 0.000 0.432 58 Y N 1.901 122.347 120.300 0.243 0.000 2.030 58 Y HA -0.288 4.262 4.550 -0.000 0.000 0.274 58 Y C 1.672 177.589 175.900 0.027 0.000 1.153 58 Y CA 2.249 60.485 58.100 0.227 0.000 1.115 58 Y CB -0.015 38.553 38.460 0.179 0.000 0.969 58 Y HN 0.762 nan 8.280 nan 0.000 0.488 59 D N -0.362 119.978 120.400 -0.101 0.000 2.388 59 D HA 0.364 5.004 4.640 -0.000 0.000 0.221 59 D C 0.610 176.861 176.300 -0.082 0.000 1.133 59 D CA 0.717 54.587 54.000 -0.218 0.000 0.831 59 D CB 0.131 40.915 40.800 -0.027 0.000 0.962 59 D HN 0.445 nan 8.370 nan 0.000 0.502 60 G N -0.731 108.058 108.800 -0.019 0.000 2.490 60 G HA2 0.530 4.490 3.960 -0.000 0.000 0.308 60 G HA3 0.530 4.490 3.960 -0.000 0.000 0.308 60 G C -1.296 173.650 174.900 0.076 0.000 1.286 60 G CA -0.449 44.665 45.100 0.024 0.000 0.825 60 G HN 0.195 nan 8.290 nan 0.000 0.479 61 T N -2.398 112.213 114.554 0.094 0.000 2.907 61 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 61 T C -1.566 173.269 174.700 0.225 0.000 1.043 61 T CA -0.576 61.602 62.100 0.129 0.000 1.003 61 T CB 2.385 71.278 68.868 0.042 0.000 1.084 61 T HN 1.001 nan 8.240 nan 0.000 0.483 62 Y N 2.031 122.416 120.300 0.141 0.000 2.488 62 Y HA 0.541 5.090 4.550 -0.000 0.000 0.330 62 Y C -1.537 174.488 175.900 0.208 0.000 1.013 62 Y CA -1.544 56.666 58.100 0.183 0.000 1.304 62 Y CB 0.307 38.930 38.460 0.272 0.000 1.098 62 Y HN 0.600 nan 8.280 nan 0.000 0.498 63 L N 6.536 127.590 121.223 -0.283 0.000 2.407 63 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 63 L C 0.906 177.488 176.870 -0.481 0.000 1.110 63 L CA 0.566 55.192 54.840 -0.357 0.000 0.863 63 L CB 0.065 41.878 42.059 -0.409 0.000 1.207 63 L HN 0.772 nan 8.230 nan 0.000 0.454 64 G N 0.815 109.495 108.800 -0.199 0.000 2.795 64 G HA2 0.695 4.655 3.960 -0.000 0.000 0.267 64 G HA3 0.695 4.655 3.960 -0.000 0.000 0.267 64 G C 0.339 175.313 174.900 0.123 0.000 1.362 64 G CA -0.242 44.771 45.100 -0.145 0.000 1.048 64 G HN 0.915 nan 8.290 nan 0.000 0.547 65 G N -0.242 108.608 108.800 0.083 0.000 2.574 65 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.286 65 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.286 65 G C 0.952 175.732 174.900 -0.200 0.000 1.212 65 G CA 0.991 46.069 45.100 -0.036 0.000 0.979 65 G HN 0.769 nan 8.290 nan 0.000 0.557 66 E N -0.150 119.725 120.200 -0.542 0.000 2.401 66 E HA 0.052 4.401 4.350 -0.000 0.000 0.199 66 E C 2.050 178.276 176.600 -0.622 0.000 1.023 66 E CA 1.198 57.054 56.400 -0.907 0.000 0.859 66 E CB -0.213 28.182 29.700 -2.175 0.000 0.780 66 E HN 0.541 nan 8.360 nan 0.000 0.523 67 Y N -1.164 118.989 120.300 -0.245 0.000 2.571 67 Y HA 0.030 4.580 4.550 0.000 0.000 0.294 67 Y C 1.851 177.738 175.900 -0.022 0.000 1.141 67 Y CA 0.864 59.000 58.100 0.060 0.000 1.308 67 Y CB 0.286 38.813 38.460 0.110 0.000 1.002 67 Y HN 0.155 nan 8.280 nan 0.000 0.551 68 G N -0.881 107.945 108.800 0.043 0.000 3.700 68 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 68 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 68 G C 0.664 175.551 174.900 -0.023 0.000 1.777 68 G CA -0.241 44.864 45.100 0.009 0.000 1.460 68 G HN 0.913 nan 8.290 nan 0.000 0.615 69 G N -0.937 107.816 108.800 -0.078 0.000 3.583 69 G HA2 0.506 4.466 3.960 -0.000 0.000 0.233 69 G HA3 0.506 4.466 3.960 -0.000 0.000 0.233 69 G C -0.604 174.244 174.900 -0.086 0.000 3.737 69 G CA 0.401 45.408 45.100 -0.155 0.000 0.625 69 G HN 1.418 nan 8.290 nan 0.000 0.309 70 V N 1.825 121.629 119.914 -0.185 0.000 2.407 70 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 70 V C 0.608 176.714 176.094 0.022 0.000 1.037 70 V CA -0.508 61.769 62.300 -0.037 0.000 0.900 70 V CB 1.598 33.413 31.823 -0.013 0.000 0.983 70 V HN 0.423 nan 8.190 nan 0.000 0.459 71 I N 5.081 125.728 120.570 0.128 0.000 2.312 71 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 71 I C 0.174 176.352 176.117 0.101 0.000 1.008 71 I CA -0.222 61.190 61.300 0.185 0.000 1.226 71 I CB 0.973 39.089 38.000 0.192 0.000 1.371 71 I HN 0.540 nan 8.210 nan 0.000 0.468 72 K N 5.471 125.923 120.400 0.086 0.000 2.274 72 K HA 0.336 4.655 4.320 -0.000 0.000 0.262 72 K C -0.748 175.879 176.600 0.044 0.000 0.961 72 K CA -0.701 55.614 56.287 0.046 0.000 0.833 72 K CB 1.198 33.708 32.500 0.016 0.000 1.102 72 K HN 0.457 nan 8.250 nan 0.000 0.436 73 D N 1.199 121.618 120.400 0.031 0.000 2.378 73 D HA 0.224 4.864 4.640 -0.000 0.000 0.238 73 D C 0.528 176.826 176.300 -0.004 0.000 1.180 73 D CA 0.822 54.834 54.000 0.019 0.000 0.895 73 D CB 1.010 41.819 40.800 0.014 0.000 1.192 73 D HN 0.655 nan 8.370 nan 0.000 0.438 74 G N -0.778 108.007 108.800 -0.025 0.000 2.933 74 G HA2 0.550 4.510 3.960 -0.000 0.000 0.203 74 G HA3 0.550 4.510 3.960 -0.000 0.000 0.203 74 G C -1.116 173.728 174.900 -0.094 0.000 1.170 74 G CA -0.450 44.614 45.100 -0.061 0.000 0.880 74 G HN 0.426 nan 8.290 nan 0.000 0.573 75 T N 2.415 116.878 114.554 -0.153 0.000 2.893 75 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 75 T C -2.789 171.702 174.700 -0.349 0.000 1.028 75 T CA -0.792 61.193 62.100 -0.193 0.000 0.995 75 T CB 2.377 71.148 68.868 -0.163 0.000 1.051 75 T HN 0.371 nan 8.240 nan 0.000 0.470 76 P HA 0.169 nan 4.420 nan 0.000 0.265 76 P C 0.944 177.795 177.300 -0.748 0.000 1.222 76 P CA 0.554 63.177 63.100 -0.796 0.000 0.767 76 P CB 0.261 31.659 31.700 -0.503 0.000 0.801 77 G N 3.634 111.746 108.800 -1.147 0.000 2.189 77 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 77 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 77 G C 1.213 175.499 174.900 -1.023 0.000 0.975 77 G CA 0.390 44.493 45.100 -1.663 0.000 0.644 77 G HN 0.688 nan 8.290 nan 0.000 0.537 78 G N 0.327 108.772 108.800 -0.592 0.000 2.448 78 G HA2 0.241 4.201 3.960 -0.000 0.000 0.219 78 G HA3 0.241 4.201 3.960 -0.000 0.000 0.219 78 G C 1.569 176.344 174.900 -0.208 0.000 1.127 78 G CA 1.973 46.889 45.100 -0.308 0.000 0.766 78 G HN 1.658 nan 8.290 nan 0.000 0.552 79 A N -0.140 122.545 122.820 -0.224 0.000 2.345 79 A HA 0.499 4.819 4.320 -0.000 0.000 0.225 79 A C 1.301 178.973 177.584 0.147 0.000 1.243 79 A CA -0.316 51.700 52.037 -0.034 0.000 0.875 79 A CB -0.164 18.836 19.000 0.001 0.000 0.929 79 A HN 0.174 nan 8.150 nan 0.000 0.502 80 F N 0.423 120.360 119.950 -0.022 0.000 2.722 80 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 80 F C 1.743 177.541 175.800 -0.004 0.000 1.175 80 F CA 0.196 58.195 58.000 -0.001 0.000 1.462 80 F CB -0.619 38.395 39.000 0.023 0.000 1.111 80 F HN 0.290 nan 8.300 nan 0.000 0.592 81 D N 0.274 120.766 120.400 0.154 0.000 2.123 81 D HA -0.121 4.518 4.640 -0.000 0.000 0.196 81 D C 1.000 177.315 176.300 0.026 0.000 0.992 81 D CA 0.816 54.858 54.000 0.070 0.000 0.833 81 D CB 0.073 40.889 40.800 0.027 0.000 0.954 81 D HN -0.039 nan 8.370 nan 0.000 0.455 82 L N 0.679 121.907 121.223 0.009 0.000 2.476 82 L HA 0.082 4.422 4.340 -0.000 0.000 0.264 82 L C 1.808 178.617 176.870 -0.102 0.000 1.224 82 L CA 0.451 55.256 54.840 -0.058 0.000 0.821 82 L CB 0.093 42.105 42.059 -0.079 0.000 1.101 82 L HN -0.154 nan 8.230 nan 0.000 0.488 83 K N -0.553 119.755 120.400 -0.155 0.000 2.288 83 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 83 K C -0.138 176.340 176.600 -0.203 0.000 1.048 83 K CA 0.882 57.052 56.287 -0.196 0.000 0.956 83 K CB -0.053 32.340 32.500 -0.179 0.000 0.746 83 K HN 0.612 nan 8.250 nan 0.000 0.461 84 T N 1.093 115.535 114.554 -0.186 0.000 2.937 84 T HA 0.217 4.566 4.350 -0.000 0.000 0.297 84 T C -0.806 173.813 174.700 -0.135 0.000 0.991 84 T CA -0.689 61.329 62.100 -0.137 0.000 0.990 84 T CB 2.084 70.913 68.868 -0.066 0.000 0.991 84 T HN -0.124 nan 8.240 nan 0.000 0.440 85 T N 3.126 117.617 114.554 -0.105 0.000 2.859 85 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 85 T C -0.598 174.105 174.700 0.005 0.000 1.005 85 T CA -0.559 61.503 62.100 -0.064 0.000 1.025 85 T CB 0.517 69.326 68.868 -0.098 0.000 0.977 85 T HN 0.278 nan 8.240 nan 0.000 0.458 86 F N 2.113 122.125 119.950 0.104 0.000 2.424 86 F HA 0.375 4.902 4.527 -0.001 0.000 0.356 86 F C 0.430 176.240 175.800 0.016 0.000 1.110 86 F CA -1.606 56.419 58.000 0.042 0.000 1.161 86 F CB -0.027 38.969 39.000 -0.007 0.000 1.115 86 F HN 0.503 nan 8.300 nan 0.000 0.507 87 c N 5.593 124.326 118.600 0.221 0.000 2.351 87 c HA 0.635 5.205 4.570 -0.000 0.000 0.326 87 c C 0.154 174.254 174.090 0.017 0.000 1.272 87 c CA -1.028 55.357 56.329 0.094 0.000 1.650 87 c CB 0.768 43.318 42.510 0.067 0.000 2.257 87 c HN 0.535 nan 8.230 nan 0.000 0.505 88 I N 3.020 123.585 120.570 -0.008 0.000 2.428 88 I HA 0.380 4.550 4.170 -0.000 0.000 0.296 88 I C 0.328 176.437 176.117 -0.013 0.000 0.985 88 I CA -0.248 61.017 61.300 -0.059 0.000 1.260 88 I CB 1.019 38.966 38.000 -0.088 0.000 1.389 88 I HN 0.593 nan 8.210 nan 0.000 0.484 89 M N 4.602 124.195 119.600 -0.012 0.000 2.235 89 M HA 0.185 4.665 4.480 -0.000 0.000 0.351 89 M C 1.134 177.516 176.300 0.136 0.000 1.178 89 M CA -0.177 55.148 55.300 0.042 0.000 1.143 89 M CB 0.822 33.442 32.600 0.033 0.000 1.530 89 M HN 0.735 nan 8.290 nan 0.000 0.461 90 T N -2.690 111.959 114.554 0.159 0.000 3.107 90 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 90 T C 0.466 175.340 174.700 0.290 0.000 1.096 90 T CA -0.054 62.204 62.100 0.263 0.000 1.012 90 T CB -0.464 68.489 68.868 0.142 0.000 0.977 90 T HN 0.700 nan 8.240 nan 0.000 0.527 91 T N 1.889 116.587 114.554 0.239 0.000 2.758 91 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 91 T C -0.628 174.155 174.700 0.138 0.000 0.981 91 T CA -0.818 61.410 62.100 0.214 0.000 0.965 91 T CB 2.050 71.038 68.868 0.199 0.000 0.927 91 T HN 0.212 nan 8.240 nan 0.000 0.448 92 R N 2.723 123.242 120.500 0.032 0.000 2.451 92 R HA 0.287 4.627 4.340 -0.000 0.000 0.307 92 R C -0.880 175.396 176.300 -0.040 0.000 0.965 92 R CA -0.610 55.519 56.100 0.048 0.000 0.865 92 R CB 0.761 31.161 30.300 0.167 0.000 1.174 92 R HN 0.640 nan 8.270 nan 0.000 0.455 93 N N 2.079 120.775 118.700 -0.006 0.000 2.671 93 N HA 0.006 4.746 4.740 -0.000 0.000 0.274 93 N C 0.602 176.106 175.510 -0.009 0.000 1.188 93 N CA -0.054 52.986 53.050 -0.017 0.000 1.065 93 N CB 0.958 39.444 38.487 -0.002 0.000 1.415 93 N HN 0.548 nan 8.380 nan 0.000 0.511 94 T N 1.056 115.600 114.554 -0.016 0.000 2.680 94 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 94 T C 1.707 176.411 174.700 0.007 0.000 1.033 94 T CA 1.712 63.816 62.100 0.006 0.000 1.152 94 T CB -0.396 68.483 68.868 0.019 0.000 0.859 94 T HN 0.801 nan 8.240 nan 0.000 0.452 95 G N 0.523 109.323 108.800 0.001 0.000 2.176 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 95 G C 0.039 174.943 174.900 0.006 0.000 0.979 95 G CA 0.321 45.423 45.100 0.004 0.000 0.641 95 G HN 0.557 nan 8.290 nan 0.000 0.530 96 Q N 0.685 120.488 119.800 0.005 0.000 2.407 96 Q HA 0.448 4.787 4.340 -0.000 0.000 0.214 96 Q C -1.781 174.231 176.000 0.020 0.000 1.043 96 Q CA -1.053 54.755 55.803 0.008 0.000 0.983 96 Q CB 0.781 29.514 28.738 -0.008 0.000 1.211 96 Q HN 0.351 nan 8.270 nan 0.000 0.564 97 P HA 0.101 nan 4.420 nan 0.000 0.278 97 P C -1.129 176.211 177.300 0.068 0.000 1.258 97 P CA -0.063 63.062 63.100 0.042 0.000 0.811 97 P CB 0.813 32.532 31.700 0.032 0.000 1.063 98 A N 0.908 123.771 122.820 0.071 0.000 2.265 98 A HA 0.086 4.406 4.320 -0.000 0.000 0.213 98 A C 0.953 178.584 177.584 0.078 0.000 1.255 98 A CA 0.147 52.249 52.037 0.109 0.000 0.862 98 A CB -1.688 17.390 19.000 0.129 0.000 0.852 98 A HN 0.659 nan 8.150 nan 0.000 0.484 99 T N -1.277 113.292 114.554 0.025 0.000 2.934 99 T HA 0.205 4.555 4.350 -0.000 0.000 0.306 99 T C -0.140 174.422 174.700 -0.229 0.000 1.042 99 T CA -0.030 62.001 62.100 -0.115 0.000 1.145 99 T CB 0.453 69.202 68.868 -0.199 0.000 0.982 99 T HN 0.428 nan 8.240 nan 0.000 0.544 100 D N 1.296 121.574 120.400 -0.203 0.000 2.372 100 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 100 D C -0.174 175.854 176.300 -0.454 0.000 1.121 100 D CA -0.185 53.739 54.000 -0.128 0.000 0.898 100 D CB 0.465 41.291 40.800 0.042 0.000 1.202 100 D HN 0.651 nan 8.370 nan 0.000 0.428 101 H N 1.685 120.688 119.070 -0.112 0.000 2.806 101 H HA 0.331 4.887 4.556 -0.000 0.000 0.367 101 H C -1.040 174.061 175.328 -0.379 0.000 1.136 101 H CA -0.633 55.215 56.048 -0.334 0.000 1.178 101 H CB 1.370 30.996 29.762 -0.225 0.000 1.718 101 H HN 0.486 nan 8.280 nan 0.000 0.540 102 Y N -0.243 119.760 120.300 -0.494 0.000 2.534 102 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 102 Y C -1.955 173.530 175.900 -0.693 0.000 1.031 102 Y CA -1.321 56.445 58.100 -0.558 0.000 1.022 102 Y CB 0.964 38.934 38.460 -0.817 0.000 1.292 102 Y HN 0.325 nan 8.280 nan 0.000 0.459 103 Y N 0.662 120.974 120.300 0.020 0.000 2.409 103 Y HA 0.728 5.278 4.550 -0.000 0.000 0.343 103 Y C -0.047 175.894 175.900 0.068 0.000 0.973 103 Y CA -0.973 57.139 58.100 0.021 0.000 1.064 103 Y CB 2.548 40.991 38.460 -0.028 0.000 1.207 103 Y HN 0.753 nan 8.280 nan 0.000 0.452 104 S N 0.584 116.391 115.700 0.179 0.000 2.718 104 S HA 0.239 4.709 4.470 -0.000 0.000 0.300 104 S C 0.281 174.955 174.600 0.123 0.000 1.117 104 S CA -0.972 57.309 58.200 0.136 0.000 1.002 104 S CB 1.041 64.306 63.200 0.109 0.000 1.092 104 S HN 0.843 nan 8.310 nan 0.000 0.542 105 N N -0.421 118.337 118.700 0.098 0.000 2.661 105 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 105 N C -0.070 175.504 175.510 0.107 0.000 1.142 105 N CA 0.773 53.875 53.050 0.086 0.000 0.727 105 N CB -1.256 37.272 38.487 0.067 0.000 1.099 105 N HN 0.536 nan 8.380 nan 0.000 0.558 106 V N -3.232 116.772 119.914 0.149 0.000 2.834 106 V HA 0.646 4.765 4.120 -0.000 0.000 0.301 106 V C 0.752 176.982 176.094 0.227 0.000 1.066 106 V CA -0.105 62.317 62.300 0.203 0.000 1.052 106 V CB 1.836 33.823 31.823 0.273 0.000 1.021 106 V HN 0.112 nan 8.190 nan 0.000 0.480 107 T N 3.350 118.012 114.554 0.181 0.000 2.841 107 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 107 T C 0.054 174.739 174.700 -0.026 0.000 0.991 107 T CA 0.117 62.270 62.100 0.088 0.000 0.966 107 T CB 1.419 70.291 68.868 0.007 0.000 0.962 107 T HN 1.322 nan 8.240 nan 0.000 0.438 108 A N 3.222 125.952 122.820 -0.151 0.000 2.401 108 A HA 0.700 5.020 4.320 -0.000 0.000 0.259 108 A C 0.716 178.151 177.584 -0.249 0.000 1.103 108 A CA -0.305 51.382 52.037 -0.584 0.000 0.789 108 A CB -0.078 18.565 19.000 -0.595 0.000 1.035 108 A HN 0.931 nan 8.150 nan 0.000 0.491 109 T N -0.759 113.643 114.554 -0.254 0.000 2.787 109 T HA 0.676 5.026 4.350 -0.000 0.000 0.297 109 T C -0.278 174.417 174.700 -0.009 0.000 1.221 109 T CA -1.032 61.042 62.100 -0.044 0.000 1.006 109 T CB 0.735 69.544 68.868 -0.098 0.000 1.328 109 T HN 0.817 nan 8.240 nan 0.000 0.509 110 R N 0.579 121.135 120.500 0.093 0.000 2.709 110 R HA -0.118 4.222 4.340 -0.000 0.000 0.275 110 R C -0.606 175.765 176.300 0.119 0.000 0.947 110 R CA 0.012 56.175 56.100 0.104 0.000 0.784 110 R CB -1.673 28.685 30.300 0.098 0.000 2.000 110 R HN 0.542 nan 8.270 nan 0.000 0.517 111 L N 2.840 124.073 121.223 0.017 0.000 2.417 111 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 111 L C 0.498 177.355 176.870 -0.021 0.000 1.158 111 L CA -0.274 54.531 54.840 -0.059 0.000 0.819 111 L CB 0.725 42.620 42.059 -0.275 0.000 1.112 111 L HN 0.391 nan 8.230 nan 0.000 0.458 112 L N 2.381 123.562 121.223 -0.069 0.000 2.436 112 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 112 L C -0.621 176.157 176.870 -0.153 0.000 0.974 112 L CA 0.058 54.791 54.840 -0.179 0.000 0.826 112 L CB 1.978 43.738 42.059 -0.500 0.000 1.291 112 L HN 0.807 nan 8.230 nan 0.000 0.406 113 S N 1.968 117.592 115.700 -0.126 0.000 2.618 113 S HA 0.970 5.440 4.470 -0.000 0.000 0.277 113 S C -0.963 173.575 174.600 -0.103 0.000 1.138 113 S CA -0.180 57.960 58.200 -0.099 0.000 0.844 113 S CB 1.901 65.070 63.200 -0.051 0.000 1.127 113 S HN 0.943 nan 8.310 nan 0.000 0.474 114 S N -0.253 115.383 115.700 -0.107 0.000 2.547 114 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 114 S C -0.734 173.781 174.600 -0.142 0.000 1.150 114 S CA -0.885 57.248 58.200 -0.113 0.000 0.850 114 S CB 0.743 63.867 63.200 -0.128 0.000 1.118 114 S HN 0.823 nan 8.310 nan 0.000 0.461 115 T N 3.538 118.014 114.554 -0.130 0.000 2.822 115 T HA 0.166 4.516 4.350 -0.000 0.000 0.288 115 T C 0.874 175.405 174.700 -0.280 0.000 0.991 115 T CA 0.814 62.816 62.100 -0.163 0.000 1.176 115 T CB -0.729 68.069 68.868 -0.117 0.000 0.951 115 T HN 0.771 nan 8.240 nan 0.000 0.526 116 N N 0.937 119.349 118.700 -0.481 0.000 2.708 116 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 116 N C 0.022 174.992 175.510 -0.900 0.000 1.123 116 N CA 1.123 53.623 53.050 -0.916 0.000 0.739 116 N CB -0.515 37.654 38.487 -0.532 0.000 1.113 116 N HN 0.615 nan 8.380 nan 0.000 0.561 117 S N -1.247 114.107 115.700 -0.577 0.000 3.359 117 S HA 0.513 4.983 4.470 -0.000 0.000 0.323 117 S C -0.549 173.970 174.600 -0.136 0.000 1.143 117 S CA -0.682 57.349 58.200 -0.283 0.000 0.989 117 S CB 1.357 64.432 63.200 -0.210 0.000 1.375 117 S HN 0.354 nan 8.310 nan 0.000 0.728 118 R N 0.578 120.975 120.500 -0.170 0.000 2.652 118 R HA 0.587 4.926 4.340 -0.000 0.000 0.271 118 R C -0.925 175.293 176.300 -0.136 0.000 1.129 118 R CA -0.437 55.555 56.100 -0.180 0.000 1.200 118 R CB -0.019 30.089 30.300 -0.320 0.000 1.146 118 R HN 0.414 nan 8.270 nan 0.000 0.581 119 L N 0.830 122.001 121.223 -0.087 0.000 2.325 119 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 119 L C -1.486 175.396 176.870 0.020 0.000 1.004 119 L CA -0.193 54.638 54.840 -0.015 0.000 0.823 119 L CB 1.403 43.514 42.059 0.086 0.000 1.236 119 L HN 0.809 nan 8.230 nan 0.000 0.415 120 c N 3.344 121.953 118.600 0.016 0.000 2.848 120 c HA 1.027 5.596 4.570 -0.000 0.000 0.317 120 c C 0.034 174.216 174.090 0.153 0.000 1.260 120 c CA -0.528 55.880 56.329 0.132 0.000 1.656 120 c CB 1.240 43.881 42.510 0.218 0.000 2.174 120 c HN 1.075 nan 8.230 nan 0.000 0.479 121 A N 0.402 123.326 122.820 0.173 0.000 2.549 121 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 121 A C -1.511 175.953 177.584 -0.199 0.000 1.061 121 A CA -0.302 51.701 52.037 -0.057 0.000 0.690 121 A CB 0.986 19.814 19.000 -0.286 0.000 1.287 121 A HN 0.746 nan 8.150 nan 0.000 0.402 122 V N 2.015 121.691 119.914 -0.396 0.000 2.350 122 V HA 0.371 4.491 4.120 -0.000 0.000 0.276 122 V C -1.029 174.737 176.094 -0.547 0.000 1.028 122 V CA -0.035 61.906 62.300 -0.597 0.000 0.860 122 V CB 0.336 31.724 31.823 -0.724 0.000 0.990 122 V HN 0.634 nan 8.190 nan 0.000 0.453 123 F N 5.222 124.992 119.950 -0.300 0.000 2.375 123 F HA 0.463 4.989 4.527 -0.000 0.000 0.362 123 F C 0.525 176.221 175.800 -0.174 0.000 1.129 123 F CA -0.435 57.464 58.000 -0.168 0.000 1.154 123 F CB 1.259 40.194 39.000 -0.109 0.000 1.205 123 F HN 0.430 nan 8.300 nan 0.000 0.513 124 V N 2.366 122.270 119.914 -0.017 0.000 3.134 124 V HA 0.696 4.815 4.120 -0.000 0.000 0.313 124 V C -0.378 175.743 176.094 0.045 0.000 1.069 124 V CA -0.874 61.416 62.300 -0.016 0.000 1.048 124 V CB 1.930 33.725 31.823 -0.047 0.000 1.119 124 V HN 0.825 nan 8.190 nan 0.000 0.461 125 R N 1.118 121.641 120.500 0.037 0.000 2.523 125 R HA 0.407 4.747 4.340 -0.000 0.000 0.278 125 R C -0.322 175.999 176.300 0.036 0.000 1.150 125 R CA 0.401 56.531 56.100 0.051 0.000 0.987 125 R CB 1.630 31.974 30.300 0.074 0.000 1.232 125 R HN 1.240 nan 8.270 nan 0.000 0.424 126 S N 2.107 117.824 115.700 0.028 0.000 3.635 126 S HA -0.209 4.261 4.470 -0.000 0.000 0.328 126 S C 0.962 175.572 174.600 0.017 0.000 1.135 126 S CA 1.485 59.698 58.200 0.022 0.000 0.942 126 S CB -1.430 61.786 63.200 0.027 0.000 0.930 126 S HN 1.323 nan 8.310 nan 0.000 0.512 127 G N -0.588 108.218 108.800 0.010 0.000 2.363 127 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.238 127 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.238 127 G C -0.167 174.738 174.900 0.008 0.000 1.062 127 G CA 0.434 45.537 45.100 0.006 0.000 0.629 127 G HN 0.609 nan 8.290 nan 0.000 0.514 128 Q N 1.390 121.201 119.800 0.017 0.000 2.230 128 Q HA 0.494 4.834 4.340 -0.000 0.000 0.248 128 Q C -2.368 173.640 176.000 0.014 0.000 0.915 128 Q CA -1.843 53.975 55.803 0.026 0.000 0.900 128 Q CB 1.251 30.012 28.738 0.038 0.000 1.229 128 Q HN 0.232 nan 8.270 nan 0.000 0.439 129 P HA 0.003 nan 4.420 nan 0.000 0.270 129 P C 0.055 177.346 177.300 -0.017 0.000 1.227 129 P CA 0.154 63.221 63.100 -0.055 0.000 0.788 129 P CB 0.772 32.496 31.700 0.040 0.000 0.926 130 V N 0.113 119.979 119.914 -0.080 0.000 3.177 130 V HA 0.290 4.410 4.120 -0.000 0.000 0.220 130 V C 0.302 176.293 176.094 -0.171 0.000 1.395 130 V CA 0.550 62.828 62.300 -0.036 0.000 1.317 130 V CB 0.191 32.031 31.823 0.029 0.000 1.148 130 V HN 0.384 nan 8.190 nan 0.000 0.499 131 I N -0.934 119.472 120.570 -0.273 0.000 3.229 131 I HA 0.781 4.951 4.170 -0.000 0.000 0.313 131 I C -0.765 175.202 176.117 -0.250 0.000 1.317 131 I CA -0.147 60.952 61.300 -0.335 0.000 0.940 131 I CB 2.003 39.526 38.000 -0.796 0.000 1.315 131 I HN 0.152 nan 8.210 nan 0.000 0.484 132 G N 2.173 110.901 108.800 -0.120 0.000 2.638 132 G HA2 0.902 4.862 3.960 -0.000 0.000 0.302 132 G HA3 0.902 4.862 3.960 -0.000 0.000 0.302 132 G C -1.971 173.036 174.900 0.179 0.000 1.365 132 G CA -0.184 44.891 45.100 -0.041 0.000 0.987 132 G HN 0.891 nan 8.290 nan 0.000 0.495 133 A N 0.111 123.130 122.820 0.332 0.000 2.498 133 A HA 0.847 5.167 4.320 -0.000 0.000 0.298 133 A C -0.733 177.056 177.584 0.340 0.000 1.075 133 A CA -0.596 51.652 52.037 0.352 0.000 0.714 133 A CB 1.417 20.616 19.000 0.330 0.000 1.299 133 A HN 1.232 nan 8.150 nan 0.000 0.407 134 c N 0.235 119.014 118.600 0.300 0.000 2.994 134 c HA 0.922 5.492 4.570 -0.000 0.000 0.305 134 c C -0.333 173.842 174.090 0.141 0.000 1.251 134 c CA -0.520 55.897 56.329 0.147 0.000 1.478 134 c CB 1.894 44.338 42.510 -0.109 0.000 1.922 134 c HN 0.976 nan 8.230 nan 0.000 0.472 135 T N 0.488 115.101 114.554 0.099 0.000 2.916 135 T HA 0.714 5.064 4.350 -0.000 0.000 0.298 135 T C -0.811 173.850 174.700 -0.066 0.000 1.031 135 T CA -0.508 61.677 62.100 0.142 0.000 0.993 135 T CB 1.686 70.769 68.868 0.359 0.000 1.045 135 T HN 0.782 nan 8.240 nan 0.000 0.454 136 S N 2.141 117.774 115.700 -0.111 0.000 2.540 136 S HA 0.640 5.110 4.470 -0.000 0.000 0.275 136 S C -2.324 172.143 174.600 -0.222 0.000 1.123 136 S CA -1.619 56.421 58.200 -0.266 0.000 0.907 136 S CB 2.069 65.240 63.200 -0.049 0.000 1.081 136 S HN 0.482 nan 8.310 nan 0.000 0.476 137 P HA 0.168 nan 4.420 nan 0.000 0.257 137 P C 0.280 177.418 177.300 -0.270 0.000 1.241 137 P CA 0.234 63.199 63.100 -0.225 0.000 0.816 137 P CB 0.013 31.492 31.700 -0.367 0.000 1.150 138 Y N 1.672 121.942 120.300 -0.050 0.000 2.397 138 Y HA 0.077 4.627 4.550 -0.000 0.000 0.292 138 Y C 0.688 176.554 175.900 -0.057 0.000 1.115 138 Y CA 0.433 58.499 58.100 -0.057 0.000 1.208 138 Y CB -0.198 38.214 38.460 -0.081 0.000 1.046 138 Y HN 0.103 nan 8.280 nan 0.000 0.552 139 D N -2.186 118.298 120.400 0.140 0.000 2.599 139 D HA 0.594 5.234 4.640 -0.000 0.000 0.252 139 D C -0.130 176.256 176.300 0.143 0.000 1.232 139 D CA -0.299 53.755 54.000 0.091 0.000 0.819 139 D CB 1.715 42.560 40.800 0.076 0.000 1.401 139 D HN 0.246 nan 8.370 nan 0.000 0.429 140 G N -0.557 108.325 108.800 0.137 0.000 2.354 140 G HA2 0.011 3.971 3.960 -0.000 0.000 0.582 140 G HA3 0.011 3.971 3.960 -0.000 0.000 0.582 140 G C -0.191 174.808 174.900 0.165 0.000 1.316 140 G CA -0.259 44.938 45.100 0.162 0.000 0.995 140 G HN 0.695 nan 8.290 nan 0.000 0.573 141 K N -1.244 119.155 120.400 -0.001 0.000 2.211 141 K HA 0.153 4.473 4.320 -0.000 0.000 0.201 141 K C 0.657 177.336 176.600 0.131 0.000 1.052 141 K CA 0.875 57.127 56.287 -0.057 0.000 0.973 141 K CB -0.063 32.171 32.500 -0.443 0.000 0.766 141 K HN 0.425 nan 8.250 nan 0.000 0.466 142 Y N 1.211 121.647 120.300 0.227 0.000 2.801 142 Y HA 0.060 4.610 4.550 -0.000 0.000 0.340 142 Y C 1.009 176.974 175.900 0.109 0.000 1.088 142 Y CA -1.537 56.633 58.100 0.116 0.000 1.444 142 Y CB -0.975 37.554 38.460 0.114 0.000 1.251 142 Y HN 0.249 nan 8.280 nan 0.000 0.522 143 W N -0.328 121.086 121.300 0.190 0.000 2.363 143 W HA -0.186 4.474 4.660 -0.000 0.000 0.296 143 W C 1.679 178.288 176.519 0.150 0.000 1.212 143 W CA 1.345 58.769 57.345 0.132 0.000 1.260 143 W CB -1.583 27.915 29.460 0.063 0.000 1.131 143 W HN 0.303 nan 8.180 nan 0.000 0.530 144 S N 1.610 116.686 115.700 -1.040 0.000 2.402 144 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 144 S C 1.760 176.150 174.600 -0.350 0.000 1.030 144 S CA 2.028 59.638 58.200 -0.983 0.000 1.003 144 S CB -1.076 61.528 63.200 -0.993 0.000 0.813 144 S HN 0.379 nan 8.310 nan 0.000 0.477 145 M N -0.382 119.124 119.600 -0.157 0.000 2.561 145 M HA 0.203 4.683 4.480 -0.000 0.000 0.238 145 M C 1.635 177.950 176.300 0.025 0.000 1.131 145 M CA 0.211 55.470 55.300 -0.069 0.000 1.046 145 M CB -0.376 32.191 32.600 -0.056 0.000 1.532 145 M HN 0.285 nan 8.290 nan 0.000 0.497 146 Y N 2.235 122.519 120.300 -0.026 0.000 2.070 146 Y HA -0.311 4.238 4.550 -0.000 0.000 0.280 146 Y C 2.677 178.578 175.900 0.002 0.000 1.148 146 Y CA 2.013 60.123 58.100 0.017 0.000 1.125 146 Y CB -0.775 37.707 38.460 0.037 0.000 0.975 146 Y HN 0.368 nan 8.280 nan 0.000 0.492 147 S N 0.285 115.800 115.700 -0.309 0.000 2.380 147 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 147 S C 1.931 176.380 174.600 -0.253 0.000 1.043 147 S CA 1.725 59.726 58.200 -0.332 0.000 1.038 147 S CB -0.547 62.560 63.200 -0.155 0.000 0.872 147 S HN 0.445 nan 8.310 nan 0.000 0.456 148 R N 1.246 121.646 120.500 -0.167 0.000 2.075 148 R HA 0.368 4.708 4.340 -0.000 0.000 0.226 148 R C 2.424 178.665 176.300 -0.097 0.000 1.114 148 R CA 0.937 56.967 56.100 -0.117 0.000 0.972 148 R CB -0.990 29.255 30.300 -0.092 0.000 0.869 148 R HN 0.360 nan 8.270 nan 0.000 0.437 149 L N 0.868 122.043 121.223 -0.081 0.000 2.046 149 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 149 L C 2.416 179.284 176.870 -0.002 0.000 1.077 149 L CA 1.687 56.524 54.840 -0.004 0.000 0.747 149 L CB -0.386 41.721 42.059 0.081 0.000 0.896 149 L HN 0.181 nan 8.230 nan 0.000 0.432 150 R N 0.332 120.748 120.500 -0.140 0.000 2.127 150 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 150 R C 1.949 178.243 176.300 -0.011 0.000 1.134 150 R CA 1.231 57.275 56.100 -0.093 0.000 0.975 150 R CB -0.565 29.520 30.300 -0.358 0.000 0.865 150 R HN 0.250 nan 8.270 nan 0.000 0.447 151 K N 0.173 120.537 120.400 -0.060 0.000 2.025 151 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 151 K C 2.196 178.836 176.600 0.067 0.000 1.049 151 K CA 1.542 57.820 56.287 -0.015 0.000 0.933 151 K CB -0.140 32.324 32.500 -0.061 0.000 0.714 151 K HN 0.202 nan 8.250 nan 0.000 0.438 152 M N 0.624 120.259 119.600 0.058 0.000 2.132 152 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 152 M C 2.384 178.771 176.300 0.145 0.000 1.065 152 M CA 1.061 56.415 55.300 0.089 0.000 1.122 152 M CB -0.820 31.821 32.600 0.067 0.000 1.365 152 M HN 0.115 nan 8.290 nan 0.000 0.411 153 L N -0.078 121.240 121.223 0.158 0.000 2.012 153 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 153 L C 2.490 179.477 176.870 0.196 0.000 1.073 153 L CA 1.960 56.913 54.840 0.188 0.000 0.748 153 L CB -1.182 40.982 42.059 0.174 0.000 0.891 153 L HN 0.252 nan 8.230 nan 0.000 0.431 154 Y N -0.655 119.693 120.300 0.080 0.000 2.070 154 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 154 Y C 2.419 178.397 175.900 0.130 0.000 1.148 154 Y CA 2.158 60.314 58.100 0.093 0.000 1.125 154 Y CB -0.685 37.801 38.460 0.044 0.000 0.975 154 Y HN 0.271 nan 8.280 nan 0.000 0.492 155 L N 1.213 122.647 121.223 0.352 0.000 1.978 155 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 155 L C 2.464 179.396 176.870 0.104 0.000 1.075 155 L CA 2.695 57.674 54.840 0.231 0.000 0.767 155 L CB -1.304 40.855 42.059 0.167 0.000 0.890 155 L HN 0.536 nan 8.230 nan 0.000 0.434 156 I N -3.481 117.153 120.570 0.107 0.000 2.315 156 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 156 I C 2.562 178.690 176.117 0.018 0.000 1.117 156 I CA 1.784 63.127 61.300 0.071 0.000 1.404 156 I CB -1.059 37.009 38.000 0.113 0.000 1.071 156 I HN 0.375 nan 8.210 nan 0.000 0.419 157 Y N 3.031 123.285 120.300 -0.078 0.000 2.181 157 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 157 Y C 2.498 178.295 175.900 -0.172 0.000 1.146 157 Y CA 2.615 60.630 58.100 -0.141 0.000 1.164 157 Y CB -0.311 38.044 38.460 -0.176 0.000 0.982 157 Y HN 0.159 nan 8.280 nan 0.000 0.515 158 V N -1.924 117.869 119.914 -0.202 0.000 2.951 158 V HA 0.116 4.236 4.120 -0.000 0.000 0.255 158 V C 2.030 178.020 176.094 -0.175 0.000 1.088 158 V CA 1.300 63.453 62.300 -0.245 0.000 1.109 158 V CB -1.146 30.535 31.823 -0.237 0.000 0.724 158 V HN 0.400 nan 8.190 nan 0.000 0.471 159 A N 0.217 122.967 122.820 -0.117 0.000 2.147 159 A HA 0.510 4.830 4.320 -0.000 0.000 0.211 159 A C 2.019 179.553 177.584 -0.083 0.000 1.160 159 A CA 0.868 52.863 52.037 -0.069 0.000 0.781 159 A CB -0.406 18.583 19.000 -0.018 0.000 0.842 159 A HN 1.660 nan 8.150 nan 0.000 0.475 160 G N -0.229 108.498 108.800 -0.121 0.000 2.182 160 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 160 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 160 G C -0.016 174.856 174.900 -0.047 0.000 1.042 160 G CA 0.190 45.225 45.100 -0.108 0.000 0.775 160 G HN 0.475 nan 8.290 nan 0.000 0.501 161 I N 1.765 122.323 120.570 -0.020 0.000 2.436 161 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 161 I C 1.166 177.307 176.117 0.041 0.000 1.083 161 I CA -0.119 61.189 61.300 0.015 0.000 1.372 161 I CB 0.924 38.942 38.000 0.031 0.000 1.408 161 I HN 0.129 nan 8.210 nan 0.000 0.516 162 S N 4.598 120.322 115.700 0.039 0.000 2.573 162 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 162 S C -0.033 174.615 174.600 0.079 0.000 1.346 162 S CA -0.362 57.876 58.200 0.062 0.000 1.034 162 S CB 1.424 64.653 63.200 0.048 0.000 0.879 162 S HN 0.471 nan 8.310 nan 0.000 0.528 163 V N 1.684 121.664 119.914 0.110 0.000 3.096 163 V HA 0.717 4.836 4.120 -0.000 0.000 0.310 163 V C -1.679 174.479 176.094 0.108 0.000 1.438 163 V CA -1.115 61.250 62.300 0.108 0.000 1.042 163 V CB 2.444 34.357 31.823 0.149 0.000 1.069 163 V HN 0.839 nan 8.190 nan 0.000 0.470 164 R N 0.988 121.549 120.500 0.102 0.000 2.422 164 R HA 0.704 5.044 4.340 -0.000 0.000 0.307 164 R C -1.671 174.730 176.300 0.169 0.000 1.004 164 R CA -0.157 56.017 56.100 0.124 0.000 0.882 164 R CB 1.420 31.783 30.300 0.105 0.000 1.164 164 R HN 0.609 nan 8.270 nan 0.000 0.489 165 V N 4.837 124.793 119.914 0.070 0.000 2.732 165 V HA 0.362 4.482 4.120 -0.000 0.000 0.297 165 V C -0.693 175.494 176.094 0.155 0.000 1.060 165 V CA -0.084 62.198 62.300 -0.030 0.000 1.038 165 V CB 1.110 32.584 31.823 -0.580 0.000 1.003 165 V HN 0.851 nan 8.190 nan 0.000 0.481 166 H N 4.694 123.779 119.070 0.024 0.000 2.547 166 H HA 0.617 5.173 4.556 -0.000 0.000 0.342 166 H C -0.598 174.797 175.328 0.112 0.000 1.048 166 H CA -0.366 55.747 56.048 0.108 0.000 1.204 166 H CB 1.972 31.766 29.762 0.054 0.000 1.493 166 H HN 0.684 nan 8.280 nan 0.000 0.511 167 V N 0.550 120.605 119.914 0.234 0.000 3.102 167 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 167 V C -0.359 175.888 176.094 0.254 0.000 1.135 167 V CA -0.841 61.604 62.300 0.242 0.000 1.022 167 V CB 2.063 34.032 31.823 0.242 0.000 1.056 167 V HN 0.634 nan 8.190 nan 0.000 0.436 168 S N 0.926 116.787 115.700 0.268 0.000 2.478 168 S HA 0.508 4.978 4.470 -0.000 0.000 0.312 168 S C 0.230 174.874 174.600 0.074 0.000 1.094 168 S CA -0.719 57.633 58.200 0.253 0.000 1.081 168 S CB 1.456 64.912 63.200 0.426 0.000 1.007 168 S HN 0.858 nan 8.310 nan 0.000 0.475 169 K N 2.862 123.199 120.400 -0.105 0.000 2.476 169 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 169 K C 0.792 177.354 176.600 -0.065 0.000 1.025 169 K CA 0.176 56.264 56.287 -0.332 0.000 1.138 169 K CB 0.149 32.258 32.500 -0.653 0.000 0.860 169 K HN 0.688 nan 8.250 nan 0.000 0.515 170 E N 0.904 121.106 120.200 0.003 0.000 2.478 170 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 170 E C -0.381 176.196 176.600 -0.038 0.000 1.046 170 E CA 0.702 57.097 56.400 -0.008 0.000 0.870 170 E CB 0.191 29.883 29.700 -0.014 0.000 0.818 170 E HN 0.294 nan 8.360 nan 0.000 0.527 171 E N 0.416 120.584 120.200 -0.054 0.000 2.321 171 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 171 E C -0.916 175.441 176.600 -0.406 0.000 0.902 171 E CA -0.460 55.806 56.400 -0.224 0.000 0.758 171 E CB 2.041 31.585 29.700 -0.260 0.000 1.213 171 E HN -0.102 nan 8.360 nan 0.000 0.426 172 Q N 1.769 121.239 119.800 -0.549 0.000 2.342 172 Q HA 0.418 4.757 4.340 -0.000 0.000 0.267 172 Q C -1.471 173.944 176.000 -0.975 0.000 1.038 172 Q CA -0.708 54.673 55.803 -0.703 0.000 0.832 172 Q CB 1.787 30.263 28.738 -0.438 0.000 1.323 172 Q HN 0.479 nan 8.270 nan 0.000 0.448 173 Y N 0.804 120.767 120.300 -0.561 0.000 2.425 173 Y HA 0.283 4.833 4.550 -0.000 0.000 0.344 173 Y C -0.456 175.066 175.900 -0.630 0.000 0.969 173 Y CA -0.828 56.983 58.100 -0.481 0.000 1.052 173 Y CB 1.109 39.469 38.460 -0.167 0.000 1.215 173 Y HN 0.529 nan 8.280 nan 0.000 0.451 174 Y N 0.154 120.542 120.300 0.146 0.000 2.720 174 Y HA 0.205 4.755 4.550 -0.000 0.000 0.277 174 Y C 0.644 176.570 175.900 0.043 0.000 1.144 174 Y CA -0.943 57.194 58.100 0.062 0.000 1.221 174 Y CB -0.174 38.290 38.460 0.006 0.000 1.163 174 Y HN 0.603 nan 8.280 nan 0.000 0.537 175 D N -0.590 119.871 120.400 0.102 0.000 2.178 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.202 175 D C -0.129 176.117 176.300 -0.091 0.000 0.974 175 D CA 1.246 55.216 54.000 -0.049 0.000 0.841 175 D CB -0.121 40.565 40.800 -0.190 0.000 0.953 175 D HN 0.228 nan 8.370 nan 0.000 0.478 176 Y N 1.151 121.480 120.300 0.049 0.000 2.346 176 Y HA 0.210 4.760 4.550 -0.000 0.000 0.330 176 Y C 0.483 176.356 175.900 -0.046 0.000 1.178 176 Y CA -0.242 57.872 58.100 0.023 0.000 1.331 176 Y CB 0.560 39.085 38.460 0.108 0.000 1.253 176 Y HN -0.202 nan 8.280 nan 0.000 0.529 177 E N 3.056 123.300 120.200 0.073 0.000 2.194 177 E HA 0.119 4.469 4.350 -0.000 0.000 0.284 177 E C -0.928 175.656 176.600 -0.026 0.000 1.035 177 E CA -0.261 56.118 56.400 -0.034 0.000 0.836 177 E CB 0.323 29.911 29.700 -0.186 0.000 1.070 177 E HN 0.469 nan 8.360 nan 0.000 0.401 178 D N 1.474 121.846 120.400 -0.047 0.000 2.705 178 D HA -0.202 4.438 4.640 -0.000 0.000 0.240 178 D C -0.736 175.459 176.300 -0.176 0.000 1.137 178 D CA 0.918 54.874 54.000 -0.075 0.000 0.677 178 D CB -1.297 39.489 40.800 -0.024 0.000 1.049 178 D HN 0.470 nan 8.370 nan 0.000 0.427 179 A N 0.308 122.934 122.820 -0.322 0.000 2.354 179 A HA 0.537 4.857 4.320 -0.000 0.000 0.269 179 A C 1.381 178.582 177.584 -0.639 0.000 1.109 179 A CA 0.237 51.784 52.037 -0.816 0.000 0.800 179 A CB 0.522 18.739 19.000 -1.305 0.000 1.045 179 A HN 0.269 nan 8.150 nan 0.000 0.489 180 T N -0.576 113.612 114.554 -0.609 0.000 3.244 180 T HA 0.485 4.835 4.350 -0.000 0.000 0.254 180 T C -0.333 174.291 174.700 -0.126 0.000 1.024 180 T CA -0.178 61.788 62.100 -0.225 0.000 0.920 180 T CB -1.298 67.546 68.868 -0.041 0.000 1.042 180 T HN 0.849 nan 8.240 nan 0.000 0.572 181 F N -1.634 118.280 119.950 -0.060 0.000 2.641 181 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 181 F C -0.781 174.953 175.800 -0.110 0.000 1.105 181 F CA -1.928 56.023 58.000 -0.080 0.000 0.964 181 F CB 0.816 39.748 39.000 -0.114 0.000 1.294 181 F HN -0.251 nan 8.300 nan 0.000 0.442 182 E N 0.303 120.570 120.200 0.111 0.000 2.345 182 E HA 0.638 4.988 4.350 -0.000 0.000 0.259 182 E C -0.842 175.667 176.600 -0.152 0.000 1.117 182 E CA -0.399 55.935 56.400 -0.110 0.000 0.913 182 E CB 1.133 30.724 29.700 -0.180 0.000 1.057 182 E HN 0.691 nan 8.360 nan 0.000 0.432 183 T N 1.615 115.880 114.554 -0.482 0.000 2.937 183 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 183 T C -1.284 173.069 174.700 -0.578 0.000 0.991 183 T CA -0.588 61.346 62.100 -0.278 0.000 0.990 183 T CB 0.130 69.067 68.868 0.114 0.000 0.991 183 T HN 0.268 nan 8.240 nan 0.000 0.440 184 Y N 0.524 120.864 120.300 0.067 0.000 2.693 184 Y HA 0.721 5.271 4.550 -0.000 0.000 0.331 184 Y C 0.519 176.563 175.900 0.238 0.000 1.092 184 Y CA -1.748 56.353 58.100 0.002 0.000 1.131 184 Y CB 0.830 39.272 38.460 -0.030 0.000 1.318 184 Y HN 0.684 nan 8.280 nan 0.000 0.510 185 A N 1.620 124.700 122.820 0.435 0.000 2.522 185 A HA 0.223 4.542 4.320 -0.000 0.000 0.256 185 A C -0.272 177.565 177.584 0.421 0.000 1.086 185 A CA -0.257 52.095 52.037 0.525 0.000 0.763 185 A CB -0.656 18.618 19.000 0.456 0.000 1.024 185 A HN 0.741 nan 8.150 nan 0.000 0.502 186 L N 2.927 124.370 121.223 0.367 0.000 2.453 186 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 186 L C 1.152 178.156 176.870 0.223 0.000 1.182 186 L CA 0.423 55.420 54.840 0.261 0.000 0.858 186 L CB 1.179 43.386 42.059 0.247 0.000 1.120 186 L HN 0.887 nan 8.230 nan 0.000 0.474 187 T N 2.017 116.654 114.554 0.138 0.000 2.969 187 T HA 0.352 4.701 4.350 -0.000 0.000 0.258 187 T C 0.010 174.689 174.700 -0.035 0.000 0.962 187 T CA 0.332 62.428 62.100 -0.007 0.000 0.903 187 T CB 0.397 69.251 68.868 -0.024 0.000 1.177 187 T HN 0.826 nan 8.240 nan 0.000 0.511 188 G N 0.521 109.345 108.800 0.040 0.000 2.489 188 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 188 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 188 G C -2.226 172.677 174.900 0.006 0.000 1.487 188 G CA -0.598 44.480 45.100 -0.035 0.000 0.795 188 G HN 0.235 nan 8.290 nan 0.000 0.513 189 I N 0.313 120.858 120.570 -0.040 0.000 2.656 189 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 189 I C -0.660 175.437 176.117 -0.032 0.000 1.144 189 I CA -0.846 60.463 61.300 0.015 0.000 1.038 189 I CB 2.687 40.729 38.000 0.070 0.000 1.244 189 I HN 0.398 nan 8.210 nan 0.000 0.420 190 S N 6.322 122.021 115.700 -0.002 0.000 2.774 190 S HA 0.497 4.967 4.470 -0.000 0.000 0.297 190 S C -0.289 174.317 174.600 0.010 0.000 1.143 190 S CA -0.530 57.654 58.200 -0.028 0.000 1.090 190 S CB 1.048 64.207 63.200 -0.067 0.000 1.019 190 S HN 0.309 nan 8.310 nan 0.000 0.482 191 I N 2.631 123.207 120.570 0.010 0.000 2.483 191 I HA 0.103 4.272 4.170 -0.000 0.000 0.291 191 I C 0.133 176.252 176.117 0.003 0.000 1.112 191 I CA 0.132 61.443 61.300 0.019 0.000 1.350 191 I CB -0.441 37.569 38.000 0.017 0.000 1.419 191 I HN 0.552 nan 8.210 nan 0.000 0.523 192 c N 6.583 125.188 118.600 0.008 0.000 2.507 192 c HA 0.385 4.955 4.570 -0.000 0.000 0.319 192 c C 0.456 174.543 174.090 -0.005 0.000 1.208 192 c CA -0.666 55.660 56.329 -0.005 0.000 1.619 192 c CB 1.566 44.071 42.510 -0.008 0.000 2.230 192 c HN 0.641 nan 8.230 nan 0.000 0.492 193 N N 3.201 121.893 118.700 -0.013 0.000 2.422 193 N HA 0.302 5.042 4.740 -0.000 0.000 0.264 193 N C -2.543 172.959 175.510 -0.014 0.000 1.063 193 N CA -1.181 51.862 53.050 -0.012 0.000 0.959 193 N CB 1.005 39.483 38.487 -0.015 0.000 1.087 193 N HN 0.397 nan 8.380 nan 0.000 0.483 194 P HA -0.071 nan 4.420 nan 0.000 0.255 194 P C 0.622 177.913 177.300 -0.015 0.000 1.141 194 P CA 0.930 64.025 63.100 -0.007 0.000 0.767 194 P CB 0.116 31.815 31.700 -0.002 0.000 0.726 195 G N 2.412 111.199 108.800 -0.022 0.000 2.203 195 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 195 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 195 G C 0.483 175.362 174.900 -0.036 0.000 1.012 195 G CA 0.388 45.471 45.100 -0.029 0.000 0.749 195 G HN 0.790 nan 8.290 nan 0.000 0.512 196 S N -1.220 114.456 115.700 -0.040 0.000 2.634 196 S HA 0.623 5.093 4.470 -0.000 0.000 0.261 196 S C 1.715 176.283 174.600 -0.054 0.000 1.271 196 S CA 0.846 59.022 58.200 -0.041 0.000 0.985 196 S CB 1.641 64.819 63.200 -0.036 0.000 0.968 196 S HN 1.324 nan 8.310 nan 0.000 0.568 197 S N 0.289 115.959 115.700 -0.050 0.000 2.496 197 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 197 S C 1.584 176.142 174.600 -0.070 0.000 0.996 197 S CA 0.190 58.356 58.200 -0.056 0.000 0.927 197 S CB -0.809 62.364 63.200 -0.044 0.000 0.774 197 S HN 0.655 nan 8.310 nan 0.000 0.524 198 L N 1.201 122.384 121.223 -0.068 0.000 2.313 198 L HA 0.086 4.426 4.340 -0.000 0.000 0.214 198 L C 1.533 178.340 176.870 -0.105 0.000 1.119 198 L CA -0.226 54.566 54.840 -0.080 0.000 0.809 198 L CB -0.700 41.321 42.059 -0.064 0.000 0.933 198 L HN 0.392 nan 8.230 nan 0.000 0.449 199 c N 0.000 118.541 118.600 -0.098 0.000 2.653 199 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 199 c CA 0.000 56.270 56.329 -0.098 0.000 1.963 199 c CB 0.000 42.444 42.510 -0.110 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568