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 3pcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.220 121.792 120.570 0.003 0.000 2.441 2 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 2 I C 0.394 176.513 176.117 0.003 0.000 1.049 2 I CA 0.103 61.405 61.300 0.003 0.000 1.381 2 I CB 0.348 38.350 38.000 0.003 0.000 1.409 2 I HN 0.243 nan 8.210 nan 0.000 0.523 3 E N 5.671 125.873 120.200 0.003 0.000 2.224 3 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 3 E C -0.664 175.937 176.600 0.002 0.000 0.878 3 E CA -0.858 55.544 56.400 0.002 0.000 0.759 3 E CB 2.712 32.413 29.700 0.002 0.000 1.164 3 E HN 0.195 nan 8.360 nan 0.000 0.414 4 L N 1.358 122.583 121.223 0.003 0.000 2.657 4 L HA 0.414 4.754 4.340 -0.000 0.000 0.240 4 L C 0.476 177.348 176.870 0.002 0.000 1.151 4 L CA -0.648 54.193 54.840 0.003 0.000 0.831 4 L CB 0.121 42.182 42.059 0.004 0.000 1.539 4 L HN 0.460 nan 8.230 nan 0.000 0.511 5 L N 1.466 122.690 121.223 0.002 0.000 2.461 5 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 5 L C -1.852 175.020 176.870 0.002 0.000 1.197 5 L CA -1.593 53.248 54.840 0.002 0.000 0.836 5 L CB -0.203 41.857 42.059 0.001 0.000 1.105 5 L HN 0.480 nan 8.230 nan 0.000 0.477 6 P HA 0.136 nan 4.420 nan 0.000 0.278 6 P C -0.715 176.588 177.300 0.004 0.000 1.238 6 P CA -0.593 62.509 63.100 0.002 0.000 0.794 6 P CB 0.635 32.336 31.700 0.001 0.000 0.955 7 E N 0.949 121.152 120.200 0.005 0.000 2.360 7 E HA 0.076 4.426 4.350 -0.000 0.000 0.269 7 E C -0.457 176.149 176.600 0.009 0.000 1.022 7 E CA -0.239 56.166 56.400 0.009 0.000 0.887 7 E CB 0.360 30.067 29.700 0.012 0.000 0.990 7 E HN 0.353 nan 8.360 nan 0.000 0.426 8 T N 6.329 120.889 114.554 0.010 0.000 2.905 8 T HA 0.059 4.409 4.350 -0.000 0.000 0.299 8 T C -2.168 172.541 174.700 0.015 0.000 1.024 8 T CA -0.814 61.292 62.100 0.010 0.000 1.151 8 T CB 0.253 69.126 68.868 0.009 0.000 0.987 8 T HN 0.408 nan 8.240 nan 0.000 0.535 9 P HA 0.204 nan 4.420 nan 0.000 0.269 9 P C -0.229 177.084 177.300 0.022 0.000 1.209 9 P CA -0.350 62.757 63.100 0.012 0.000 0.776 9 P CB 0.541 32.245 31.700 0.005 0.000 0.876 10 S N 1.946 117.663 115.700 0.030 0.000 2.617 10 S HA 0.285 4.755 4.470 -0.000 0.000 0.269 10 S C -0.593 174.029 174.600 0.036 0.000 1.292 10 S CA -0.406 57.827 58.200 0.054 0.000 1.010 10 S CB 0.022 63.262 63.200 0.067 0.000 0.944 10 S HN 0.317 nan 8.310 nan 0.000 0.536 11 Q N 1.178 121.007 119.800 0.049 0.000 2.416 11 Q HA 0.263 4.603 4.340 -0.000 0.000 0.281 11 Q C -0.454 175.577 176.000 0.050 0.000 1.067 11 Q CA -0.664 55.158 55.803 0.031 0.000 0.809 11 Q CB 1.487 30.234 28.738 0.016 0.000 1.418 11 Q HN 0.777 nan 8.270 nan 0.000 0.411 12 T N -0.009 114.564 114.554 0.031 0.000 2.856 12 T HA 0.122 4.471 4.350 -0.000 0.000 0.329 12 T C 1.195 175.916 174.700 0.035 0.000 1.094 12 T CA 0.868 62.991 62.100 0.039 0.000 1.112 12 T CB 0.496 69.367 68.868 0.004 0.000 1.009 12 T HN 0.647 nan 8.240 nan 0.000 0.550 13 A N 2.976 125.827 122.820 0.052 0.000 2.014 13 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 13 A C 1.449 178.997 177.584 -0.060 0.000 1.163 13 A CA 1.077 53.109 52.037 -0.008 0.000 0.652 13 A CB -1.350 17.654 19.000 0.007 0.000 0.808 13 A HN 2.013 nan 8.150 nan 0.000 0.449 14 G N -1.544 107.220 108.800 -0.059 0.000 2.781 14 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.683 14 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.683 14 G C -1.497 173.288 174.900 -0.192 0.000 1.390 14 G CA -0.219 44.814 45.100 -0.112 0.000 0.850 14 G HN 0.156 nan 8.290 nan 0.000 0.557 15 P HA 0.035 nan 4.420 nan 0.000 0.226 15 P C 0.604 177.617 177.300 -0.478 0.000 1.153 15 P CA 1.370 64.186 63.100 -0.473 0.000 0.777 15 P CB -0.008 31.265 31.700 -0.711 0.000 0.794 16 Y N -1.671 118.596 120.300 -0.054 0.000 2.607 16 Y HA 0.181 4.730 4.550 -0.000 0.000 0.266 16 Y C 2.150 177.972 175.900 -0.131 0.000 1.178 16 Y CA -1.002 57.064 58.100 -0.057 0.000 1.226 16 Y CB -1.010 37.433 38.460 -0.028 0.000 1.144 16 Y HN -0.250 nan 8.280 nan 0.000 0.528 17 V N 0.514 120.338 119.914 -0.151 0.000 2.313 17 V HA -0.413 3.707 4.120 -0.000 0.000 0.253 17 V C 1.896 177.832 176.094 -0.263 0.000 1.070 17 V CA 2.654 64.790 62.300 -0.274 0.000 1.057 17 V CB -0.262 31.339 31.823 -0.370 0.000 0.653 17 V HN 0.614 nan 8.190 nan 0.000 0.450 18 H N 0.305 119.345 119.070 -0.050 0.000 2.426 18 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 18 H C 2.187 177.479 175.328 -0.060 0.000 1.107 18 H CA 2.084 58.110 56.048 -0.036 0.000 1.298 18 H CB -0.451 29.347 29.762 0.060 0.000 1.377 18 H HN 0.705 nan 8.280 nan 0.000 0.519 19 I N -1.676 118.934 120.570 0.066 0.000 2.614 19 I HA 0.006 4.176 4.170 -0.000 0.000 0.258 19 I C 2.247 178.339 176.117 -0.042 0.000 1.189 19 I CA 1.596 62.902 61.300 0.010 0.000 1.462 19 I CB -0.061 37.942 38.000 0.004 0.000 1.092 19 I HN 0.170 nan 8.210 nan 0.000 0.442 20 G N 1.329 110.079 108.800 -0.082 0.000 2.576 20 G HA2 0.222 4.181 3.960 -0.000 0.000 0.210 20 G HA3 0.222 4.181 3.960 -0.000 0.000 0.210 20 G C 1.449 176.260 174.900 -0.149 0.000 1.143 20 G CA 0.117 45.148 45.100 -0.116 0.000 0.819 20 G HN 0.384 nan 8.290 nan 0.000 0.534 21 L N -0.112 120.972 121.223 -0.231 0.000 2.731 21 L HA 0.510 4.850 4.340 -0.000 0.000 0.240 21 L C 0.920 177.768 176.870 -0.036 0.000 1.120 21 L CA 0.212 54.893 54.840 -0.264 0.000 0.913 21 L CB 0.865 42.387 42.059 -0.895 0.000 1.213 21 L HN 0.214 nan 8.230 nan 0.000 0.515 22 A N -0.250 122.562 122.820 -0.013 0.000 3.422 22 A HA 0.394 4.714 4.320 -0.000 0.000 0.271 22 A C 0.468 177.948 177.584 -0.173 0.000 1.104 22 A CA -0.357 51.645 52.037 -0.058 0.000 0.899 22 A CB 0.128 19.288 19.000 0.266 0.000 1.309 22 A HN 0.047 nan 8.150 nan 0.000 0.580 23 L N 0.468 121.579 121.223 -0.187 0.000 1.963 23 L HA -0.245 4.094 4.340 -0.000 0.000 0.220 23 L C 2.492 179.248 176.870 -0.190 0.000 1.076 23 L CA 2.692 57.441 54.840 -0.151 0.000 0.772 23 L CB -0.556 41.431 42.059 -0.120 0.000 0.892 23 L HN 0.816 nan 8.230 nan 0.000 0.435 24 E N -0.702 119.312 120.200 -0.310 0.000 2.033 24 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 24 E C 2.179 178.641 176.600 -0.231 0.000 1.011 24 E CA 1.455 57.683 56.400 -0.287 0.000 0.815 24 E CB -0.213 29.246 29.700 -0.403 0.000 0.755 24 E HN 0.464 nan 8.360 nan 0.000 0.451 25 A N 0.888 123.511 122.820 -0.329 0.000 1.958 25 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 25 A C 2.274 179.793 177.584 -0.108 0.000 1.178 25 A CA 2.132 54.057 52.037 -0.187 0.000 0.642 25 A CB -0.745 18.132 19.000 -0.206 0.000 0.816 25 A HN 0.429 nan 8.150 nan 0.000 0.453 26 A N -1.746 121.032 122.820 -0.070 0.000 2.206 26 A HA 0.400 4.720 4.320 -0.000 0.000 0.211 26 A C 1.767 179.356 177.584 0.010 0.000 1.158 26 A CA 1.196 53.251 52.037 0.030 0.000 0.761 26 A CB -1.054 17.989 19.000 0.071 0.000 0.801 26 A HN 2.033 nan 8.150 nan 0.000 0.473 27 G N -0.369 108.415 108.800 -0.027 0.000 2.272 27 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 27 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 27 G C -0.411 174.473 174.900 -0.027 0.000 1.067 27 G CA 0.282 45.369 45.100 -0.022 0.000 0.902 27 G HN 0.479 nan 8.290 nan 0.000 0.500 28 N N 0.123 118.798 118.700 -0.042 0.000 2.292 28 N HA 0.631 5.371 4.740 -0.000 0.000 0.303 28 N C -2.436 173.043 175.510 -0.051 0.000 1.140 28 N CA -1.680 51.345 53.050 -0.041 0.000 0.788 28 N CB 2.084 40.548 38.487 -0.039 0.000 1.361 28 N HN 0.029 nan 8.380 nan 0.000 0.489 29 P HA 0.032 nan 4.420 nan 0.000 0.265 29 P C -0.163 177.108 177.300 -0.048 0.000 1.193 29 P CA 0.064 63.140 63.100 -0.040 0.000 0.765 29 P CB 0.047 31.730 31.700 -0.030 0.000 0.823 30 T N 1.107 115.630 114.554 -0.051 0.000 2.936 30 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 30 T C 0.437 175.118 174.700 -0.031 0.000 1.003 30 T CA -0.924 61.143 62.100 -0.055 0.000 1.005 30 T CB 1.369 70.191 68.868 -0.076 0.000 1.097 30 T HN 0.247 nan 8.240 nan 0.000 0.532 31 R N 0.125 120.612 120.500 -0.022 0.000 2.541 31 R HA 0.369 4.708 4.340 -0.000 0.000 0.254 31 R C 0.957 177.262 176.300 0.007 0.000 1.130 31 R CA -0.837 55.260 56.100 -0.005 0.000 1.152 31 R CB 0.221 30.520 30.300 -0.001 0.000 1.222 31 R HN 0.610 nan 8.270 nan 0.000 0.579 32 D N 0.884 121.293 120.400 0.015 0.000 2.116 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 32 D C -0.069 176.256 176.300 0.042 0.000 0.998 32 D CA 1.748 55.763 54.000 0.025 0.000 0.836 32 D CB 0.242 41.057 40.800 0.025 0.000 0.951 32 D HN 0.366 nan 8.370 nan 0.000 0.449 33 Q N 0.363 120.194 119.800 0.053 0.000 2.330 33 Q HA 0.352 4.691 4.340 -0.000 0.000 0.269 33 Q C -0.720 175.338 176.000 0.097 0.000 1.022 33 Q CA -0.565 55.290 55.803 0.087 0.000 0.796 33 Q CB 2.414 31.214 28.738 0.104 0.000 1.271 33 Q HN -0.053 nan 8.270 nan 0.000 0.450 34 E N 2.333 122.610 120.200 0.129 0.000 2.266 34 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 34 E C -0.696 176.057 176.600 0.255 0.000 0.879 34 E CA -0.737 55.747 56.400 0.139 0.000 0.762 34 E CB 2.342 32.085 29.700 0.071 0.000 1.199 34 E HN 0.553 nan 8.360 nan 0.000 0.422 35 I N 2.411 123.138 120.570 0.262 0.000 2.322 35 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 35 I C 0.381 176.790 176.117 0.487 0.000 1.060 35 I CA -0.180 61.317 61.300 0.328 0.000 1.309 35 I CB 0.632 38.725 38.000 0.155 0.000 1.415 35 I HN 0.289 nan 8.210 nan 0.000 0.492 36 W N 6.209 127.614 121.300 0.176 0.000 3.810 36 W HA 0.182 4.841 4.660 -0.001 0.000 0.395 36 W C 0.435 177.010 176.519 0.092 0.000 1.216 36 W CA -0.507 56.912 57.345 0.123 0.000 0.895 36 W CB 1.182 30.715 29.460 0.122 0.000 2.031 36 W HN 0.525 nan 8.180 nan 0.000 0.639 37 N N 1.730 120.051 118.700 -0.630 0.000 2.362 37 N HA 0.017 4.757 4.740 -0.000 0.000 0.204 37 N C -0.285 175.177 175.510 -0.081 0.000 1.166 37 N CA 0.131 52.879 53.050 -0.503 0.000 0.831 37 N CB -0.127 37.887 38.487 -0.788 0.000 1.008 37 N HN 0.197 nan 8.380 nan 0.000 0.472 38 R N 0.462 120.985 120.500 0.038 0.000 2.396 38 R HA 0.311 4.651 4.340 -0.000 0.000 0.292 38 R C 0.247 176.577 176.300 0.051 0.000 1.240 38 R CA -0.405 55.760 56.100 0.108 0.000 1.270 38 R CB 0.195 30.565 30.300 0.116 0.000 1.108 38 R HN -0.024 nan 8.270 nan 0.000 0.573 39 L N 1.434 122.661 121.223 0.008 0.000 2.156 39 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 39 L C 0.881 177.687 176.870 -0.106 0.000 1.095 39 L CA 1.267 56.031 54.840 -0.126 0.000 0.770 39 L CB -0.162 41.783 42.059 -0.190 0.000 0.914 39 L HN 0.467 nan 8.230 nan 0.000 0.439 40 A N -0.745 122.121 122.820 0.077 0.000 2.342 40 A HA 0.537 4.857 4.320 -0.000 0.000 0.323 40 A C -0.150 177.527 177.584 0.155 0.000 1.125 40 A CA -0.642 51.489 52.037 0.156 0.000 0.785 40 A CB 0.648 19.697 19.000 0.083 0.000 1.221 40 A HN 0.035 nan 8.150 nan 0.000 0.463 41 K N 2.369 122.868 120.400 0.165 0.000 2.154 41 K HA 0.311 4.631 4.320 -0.000 0.000 0.264 41 K C -1.779 174.977 176.600 0.260 0.000 1.008 41 K CA -1.774 54.605 56.287 0.153 0.000 0.937 41 K CB 0.931 33.492 32.500 0.101 0.000 1.002 41 K HN 0.323 nan 8.250 nan 0.000 0.469 42 P HA -0.222 nan 4.420 nan 0.000 0.220 42 P C 0.275 177.580 177.300 0.008 0.000 1.144 42 P CA 1.370 64.507 63.100 0.060 0.000 0.800 42 P CB 0.107 31.805 31.700 -0.004 0.000 0.772 43 D N -1.608 118.843 120.400 0.086 0.000 2.340 43 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 43 D C 0.277 176.653 176.300 0.127 0.000 1.081 43 D CA -0.270 53.768 54.000 0.063 0.000 0.842 43 D CB 0.016 40.840 40.800 0.039 0.000 0.934 43 D HN -0.023 nan 8.370 nan 0.000 0.511 44 A N 2.283 125.252 122.820 0.247 0.000 2.388 44 A HA 0.421 4.741 4.320 -0.000 0.000 0.257 44 A C -2.215 175.486 177.584 0.195 0.000 1.095 44 A CA -1.104 51.039 52.037 0.177 0.000 0.791 44 A CB 0.229 19.313 19.000 0.141 0.000 1.029 44 A HN 0.140 nan 8.150 nan 0.000 0.489 45 P HA 0.490 nan 4.420 nan 0.000 0.275 45 P C 0.347 177.599 177.300 -0.079 0.000 1.228 45 P CA 0.941 64.040 63.100 -0.002 0.000 0.786 45 P CB 1.066 32.734 31.700 -0.052 0.000 0.927 46 G N 0.917 109.692 108.800 -0.042 0.000 2.371 46 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.663 46 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.663 46 G C -1.351 173.558 174.900 0.015 0.000 1.311 46 G CA -0.781 44.258 45.100 -0.103 0.000 0.985 46 G HN 0.552 nan 8.290 nan 0.000 0.566 47 E N 0.747 120.927 120.200 -0.035 0.000 2.129 47 E HA 0.168 4.518 4.350 -0.000 0.000 0.283 47 E C 0.015 176.654 176.600 0.064 0.000 1.080 47 E CA -0.303 56.119 56.400 0.037 0.000 0.867 47 E CB 0.027 29.707 29.700 -0.032 0.000 1.056 47 E HN 0.475 nan 8.360 nan 0.000 0.404 48 H N 5.025 124.093 119.070 -0.003 0.000 2.899 48 H HA 0.156 4.712 4.556 -0.000 0.000 0.303 48 H C 0.510 175.876 175.328 0.064 0.000 1.042 48 H CA 0.141 56.212 56.048 0.038 0.000 1.479 48 H CB 0.420 30.212 29.762 0.051 0.000 1.493 48 H HN 0.448 nan 8.280 nan 0.000 0.534 49 I N 0.878 121.544 120.570 0.159 0.000 3.002 49 I HA 0.441 4.611 4.170 -0.000 0.000 0.310 49 I C -1.350 174.870 176.117 0.171 0.000 1.087 49 I CA -1.417 59.993 61.300 0.184 0.000 1.017 49 I CB 2.340 40.502 38.000 0.270 0.000 1.226 49 I HN 0.247 nan 8.210 nan 0.000 0.443 50 L N 4.570 125.885 121.223 0.154 0.000 2.333 50 L HA 0.641 4.981 4.340 -0.000 0.000 0.280 50 L C -1.426 175.512 176.870 0.112 0.000 1.004 50 L CA -0.307 54.569 54.840 0.060 0.000 0.820 50 L CB 1.498 43.572 42.059 0.025 0.000 1.247 50 L HN 0.619 nan 8.230 nan 0.000 0.416 51 L N 6.475 127.746 121.223 0.081 0.000 2.334 51 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 51 L C -0.800 176.018 176.870 -0.086 0.000 1.014 51 L CA -0.836 54.090 54.840 0.143 0.000 0.815 51 L CB 1.750 43.993 42.059 0.306 0.000 1.268 51 L HN 0.559 nan 8.230 nan 0.000 0.428 52 L N 0.489 121.504 121.223 -0.347 0.000 2.518 52 L HA 1.054 5.394 4.340 -0.000 0.000 0.257 52 L C -0.725 175.524 176.870 -1.035 0.000 0.980 52 L CA -0.283 54.081 54.840 -0.794 0.000 0.837 52 L CB 1.390 43.210 42.059 -0.398 0.000 1.410 52 L HN 0.674 nan 8.230 nan 0.000 0.410 53 G N 0.954 108.876 108.800 -1.464 0.000 2.451 53 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 53 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 53 G C -2.130 172.368 174.900 -0.670 0.000 1.427 53 G CA -0.563 44.014 45.100 -0.871 0.000 0.792 53 G HN 0.757 nan 8.290 nan 0.000 0.498 54 Q N -1.094 118.595 119.800 -0.184 0.000 2.413 54 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 54 Q C -1.084 174.918 176.000 0.003 0.000 1.099 54 Q CA -1.002 54.735 55.803 -0.110 0.000 0.814 54 Q CB 3.297 31.919 28.738 -0.194 0.000 1.379 54 Q HN 0.410 nan 8.270 nan 0.000 0.436 55 V N 1.754 121.614 119.914 -0.090 0.000 2.495 55 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 55 V C -1.295 174.667 176.094 -0.219 0.000 1.031 55 V CA -0.753 61.546 62.300 -0.002 0.000 0.871 55 V CB 0.744 32.623 31.823 0.095 0.000 0.988 55 V HN 0.617 nan 8.190 nan 0.000 0.432 56 Y N 2.227 122.548 120.300 0.034 0.000 2.429 56 Y HA 0.547 5.097 4.550 -0.000 0.000 0.342 56 Y C 0.325 176.238 175.900 0.023 0.000 1.004 56 Y CA -1.121 56.990 58.100 0.018 0.000 1.075 56 Y CB 1.531 39.982 38.460 -0.015 0.000 1.214 56 Y HN 0.839 nan 8.280 nan 0.000 0.455 57 D N -0.016 120.481 120.400 0.161 0.000 2.451 57 D HA 0.199 4.839 4.640 -0.000 0.000 0.259 57 D C 1.400 177.753 176.300 0.088 0.000 1.201 57 D CA -0.478 53.586 54.000 0.106 0.000 1.028 57 D CB 0.636 41.493 40.800 0.095 0.000 1.095 57 D HN 0.663 nan 8.370 nan 0.000 0.539 58 G N -0.772 108.062 108.800 0.057 0.000 2.535 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 58 G C 0.975 175.873 174.900 -0.004 0.000 1.122 58 G CA 0.215 45.332 45.100 0.027 0.000 0.769 58 G HN 0.481 nan 8.290 nan 0.000 0.549 59 N N 0.151 118.843 118.700 -0.014 0.000 2.299 59 N HA 0.107 4.847 4.740 -0.000 0.000 0.187 59 N C 1.583 176.882 175.510 -0.350 0.000 1.099 59 N CA 0.826 53.811 53.050 -0.108 0.000 0.867 59 N CB 0.556 39.071 38.487 0.047 0.000 0.974 59 N HN 0.354 nan 8.380 nan 0.000 0.477 60 G N 0.812 109.500 108.800 -0.186 0.000 2.132 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 60 G C -0.494 174.387 174.900 -0.033 0.000 1.000 60 G CA -0.098 44.938 45.100 -0.107 0.000 0.693 60 G HN 0.519 nan 8.290 nan 0.000 0.515 61 H N -0.857 118.321 119.070 0.180 0.000 2.467 61 H HA 0.612 5.167 4.556 -0.000 0.000 0.331 61 H C 1.018 176.352 175.328 0.010 0.000 1.120 61 H CA -0.997 55.114 56.048 0.105 0.000 1.270 61 H CB 1.217 31.013 29.762 0.056 0.000 1.466 61 H HN 0.192 nan 8.280 nan 0.000 0.504 62 L N 2.413 123.645 121.223 0.015 0.000 2.485 62 L HA 0.021 4.360 4.340 -0.000 0.000 0.275 62 L C -0.270 176.526 176.870 -0.124 0.000 1.207 62 L CA -0.250 54.450 54.840 -0.233 0.000 0.855 62 L CB 0.467 42.395 42.059 -0.217 0.000 1.114 62 L HN 0.386 nan 8.230 nan 0.000 0.485 63 V N 4.726 124.549 119.914 -0.152 0.000 2.320 63 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 63 V C 0.860 176.871 176.094 -0.139 0.000 1.048 63 V CA -0.286 61.954 62.300 -0.101 0.000 0.865 63 V CB 0.742 32.541 31.823 -0.039 0.000 1.043 63 V HN 0.700 nan 8.190 nan 0.000 0.474 64 R N 2.423 122.763 120.500 -0.267 0.000 2.426 64 R HA 0.142 4.482 4.340 -0.000 0.000 0.263 64 R C 0.021 176.106 176.300 -0.359 0.000 0.961 64 R CA 0.172 56.035 56.100 -0.396 0.000 1.086 64 R CB 0.193 30.062 30.300 -0.719 0.000 1.186 64 R HN 0.859 nan 8.270 nan 0.000 0.537 65 D N -1.057 119.255 120.400 -0.148 0.000 2.620 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.260 65 D C 0.024 176.385 176.300 0.101 0.000 1.367 65 D CA -0.385 53.638 54.000 0.040 0.000 0.805 65 D CB -0.021 40.755 40.800 -0.041 0.000 1.096 65 D HN -0.047 nan 8.370 nan 0.000 0.488 66 S N -0.303 115.493 115.700 0.161 0.000 2.632 66 S HA 0.634 5.104 4.470 -0.000 0.000 0.267 66 S C -0.366 174.471 174.600 0.394 0.000 1.276 66 S CA -0.834 57.486 58.200 0.199 0.000 0.998 66 S CB 1.106 64.387 63.200 0.135 0.000 0.953 66 S HN 0.228 nan 8.310 nan 0.000 0.547 67 F N 0.945 120.997 119.950 0.169 0.000 2.547 67 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 67 F C -2.046 173.858 175.800 0.173 0.000 1.121 67 F CA -1.278 56.840 58.000 0.198 0.000 0.911 67 F CB 1.152 40.233 39.000 0.136 0.000 1.179 67 F HN 0.514 nan 8.300 nan 0.000 0.443 68 L N 4.936 125.799 121.223 -0.599 0.000 2.381 68 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 68 L C -0.872 175.522 176.870 -0.793 0.000 0.997 68 L CA -0.561 53.936 54.840 -0.572 0.000 0.818 68 L CB 2.204 43.902 42.059 -0.602 0.000 1.310 68 L HN 0.555 nan 8.230 nan 0.000 0.416 69 E N 1.707 121.630 120.200 -0.462 0.000 2.187 69 E HA 0.674 5.024 4.350 -0.000 0.000 0.268 69 E C -1.194 175.268 176.600 -0.230 0.000 0.896 69 E CA -0.778 55.396 56.400 -0.376 0.000 0.766 69 E CB 2.988 32.681 29.700 -0.013 0.000 1.142 69 E HN 0.431 nan 8.360 nan 0.000 0.408 70 V N 0.353 120.052 119.914 -0.359 0.000 2.769 70 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 70 V C -1.155 175.018 176.094 0.132 0.000 1.061 70 V CA -0.742 61.485 62.300 -0.121 0.000 0.931 70 V CB 2.121 33.830 31.823 -0.190 0.000 1.010 70 V HN 0.822 nan 8.190 nan 0.000 0.433 71 W N 5.947 127.284 121.300 0.062 0.000 3.132 71 W HA 0.666 5.326 4.660 0.000 0.000 0.337 71 W C -1.550 175.112 176.519 0.237 0.000 1.082 71 W CA -0.452 57.023 57.345 0.217 0.000 1.242 71 W CB 2.122 31.742 29.460 0.267 0.000 1.354 71 W HN 1.041 nan 8.180 nan 0.000 0.461 72 Q N 3.676 123.451 119.800 -0.042 0.000 2.534 72 Q HA 0.778 5.118 4.340 -0.000 0.000 0.290 72 Q C -1.399 174.273 176.000 -0.546 0.000 0.991 72 Q CA -0.982 54.707 55.803 -0.190 0.000 0.783 72 Q CB 1.939 30.612 28.738 -0.107 0.000 1.470 72 Q HN 0.386 nan 8.270 nan 0.000 0.406 73 A N 1.052 123.305 122.820 -0.944 0.000 2.287 73 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 73 A C -0.304 176.967 177.584 -0.522 0.000 1.091 73 A CA 0.078 51.493 52.037 -1.038 0.000 0.817 73 A CB 0.044 18.426 19.000 -1.031 0.000 1.069 73 A HN 0.871 nan 8.150 nan 0.000 0.492 74 D N -0.105 119.978 120.400 -0.528 0.000 2.376 74 D HA 0.378 5.018 4.640 -0.000 0.000 0.268 74 D C 1.102 177.049 176.300 -0.589 0.000 1.252 74 D CA 0.225 53.719 54.000 -0.843 0.000 1.041 74 D CB 0.088 40.431 40.800 -0.762 0.000 1.109 74 D HN 0.442 nan 8.370 nan 0.000 0.552 75 A N -0.633 121.853 122.820 -0.556 0.000 2.067 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 75 A C 1.655 179.073 177.584 -0.277 0.000 1.158 75 A CA 0.964 52.780 52.037 -0.367 0.000 0.661 75 A CB -0.737 18.075 19.000 -0.313 0.000 0.801 75 A HN 0.496 nan 8.150 nan 0.000 0.452 76 N N -0.652 117.889 118.700 -0.265 0.000 2.467 76 N HA 0.114 4.854 4.740 -0.000 0.000 0.184 76 N C 1.096 176.489 175.510 -0.194 0.000 1.106 76 N CA 1.068 54.002 53.050 -0.192 0.000 0.892 76 N CB 0.172 38.567 38.487 -0.152 0.000 0.969 76 N HN 0.636 nan 8.380 nan 0.000 0.454 77 G N 0.918 109.560 108.800 -0.265 0.000 2.142 77 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 77 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 77 G C -0.217 174.508 174.900 -0.292 0.000 1.015 77 G CA 0.071 45.005 45.100 -0.277 0.000 0.716 77 G HN 0.451 nan 8.290 nan 0.000 0.508 78 E N -0.257 119.757 120.200 -0.310 0.000 2.171 78 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 78 E C -0.657 175.763 176.600 -0.302 0.000 0.916 78 E CA -1.128 55.135 56.400 -0.229 0.000 0.774 78 E CB 0.808 30.432 29.700 -0.127 0.000 1.128 78 E HN 0.194 nan 8.360 nan 0.000 0.403 79 Y N 2.796 123.023 120.300 -0.121 0.000 2.404 79 Y HA 0.120 4.670 4.550 0.000 0.000 0.344 79 Y C 0.088 175.950 175.900 -0.063 0.000 0.995 79 Y CA -0.331 57.645 58.100 -0.207 0.000 1.201 79 Y CB 1.093 39.432 38.460 -0.201 0.000 1.151 79 Y HN 0.344 nan 8.280 nan 0.000 0.517 80 Q N 4.048 123.899 119.800 0.085 0.000 2.509 80 Q HA 0.067 4.407 4.340 -0.000 0.000 0.230 80 Q C 0.415 176.580 176.000 0.276 0.000 1.089 80 Q CA -0.227 55.676 55.803 0.166 0.000 0.901 80 Q CB 0.760 29.608 28.738 0.183 0.000 1.208 80 Q HN 0.820 nan 8.270 nan 0.000 0.529 81 D N 0.400 121.020 120.400 0.366 0.000 2.277 81 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 81 D C 0.272 176.742 176.300 0.284 0.000 0.962 81 D CA 0.169 54.439 54.000 0.450 0.000 0.865 81 D CB 0.245 41.285 40.800 0.400 0.000 0.939 81 D HN 0.266 nan 8.370 nan 0.000 0.510 82 A N 0.694 123.634 122.820 0.201 0.000 2.797 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.296 82 A C -0.729 176.950 177.584 0.158 0.000 1.580 82 A CA -0.523 51.605 52.037 0.152 0.000 1.277 82 A CB -1.313 17.747 19.000 0.101 0.000 1.101 82 A HN 0.285 nan 8.150 nan 0.000 0.562 83 Y N 3.432 123.786 120.300 0.091 0.000 2.569 83 Y HA 0.237 4.787 4.550 -0.000 0.000 0.332 83 Y C 0.240 176.182 175.900 0.069 0.000 1.120 83 Y CA 0.918 59.072 58.100 0.091 0.000 1.416 83 Y CB 0.214 38.731 38.460 0.095 0.000 1.210 83 Y HN 0.702 nan 8.280 nan 0.000 0.528 84 N N 5.754 124.259 118.700 -0.324 0.000 2.493 84 N HA 0.127 4.867 4.740 -0.000 0.000 0.279 84 N C -0.208 175.132 175.510 -0.283 0.000 1.082 84 N CA -0.510 52.443 53.050 -0.162 0.000 0.963 84 N CB 1.188 39.646 38.487 -0.048 0.000 1.627 84 N HN 0.791 nan 8.380 nan 0.000 0.499 85 L N 1.745 122.882 121.223 -0.144 0.000 2.362 85 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 85 L C 1.563 178.400 176.870 -0.054 0.000 1.134 85 L CA 0.949 55.734 54.840 -0.090 0.000 0.807 85 L CB 0.016 42.092 42.059 0.029 0.000 0.927 85 L HN 0.603 nan 8.230 nan 0.000 0.447 86 E N -0.233 119.942 120.200 -0.043 0.000 2.216 86 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 86 E C 0.368 176.955 176.600 -0.022 0.000 0.988 86 E CA -0.133 56.257 56.400 -0.017 0.000 0.834 86 E CB 0.195 29.893 29.700 -0.004 0.000 0.772 86 E HN 0.422 nan 8.360 nan 0.000 0.479 87 N N 0.339 119.008 118.700 -0.052 0.000 2.395 87 N HA -0.050 4.690 4.740 -0.000 0.000 0.246 87 N C 0.432 175.938 175.510 -0.007 0.000 1.246 87 N CA 0.330 53.359 53.050 -0.035 0.000 0.879 87 N CB 0.953 39.389 38.487 -0.085 0.000 1.098 87 N HN 0.063 nan 8.380 nan 0.000 0.444 88 A N 1.574 124.421 122.820 0.046 0.000 1.968 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 88 A C 0.351 178.024 177.584 0.147 0.000 1.169 88 A CA 0.976 53.065 52.037 0.086 0.000 0.638 88 A CB -0.168 18.888 19.000 0.093 0.000 0.812 88 A HN 0.580 nan 8.150 nan 0.000 0.446 89 F N 0.037 119.962 119.950 -0.042 0.000 2.574 89 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 89 F C -1.457 174.307 175.800 -0.060 0.000 1.130 89 F CA -1.345 56.620 58.000 -0.057 0.000 0.936 89 F CB 1.412 40.366 39.000 -0.077 0.000 1.219 89 F HN -0.041 nan 8.300 nan 0.000 0.445 90 N N 3.534 121.628 118.700 -1.010 0.000 2.321 90 N HA 0.199 4.939 4.740 -0.000 0.000 0.299 90 N C -0.099 174.757 175.510 -1.089 0.000 1.048 90 N CA -0.380 52.229 53.050 -0.734 0.000 0.836 90 N CB 2.178 40.405 38.487 -0.433 0.000 1.269 90 N HN 0.594 nan 8.380 nan 0.000 0.486 91 S N 0.751 116.179 115.700 -0.454 0.000 2.489 91 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 91 S C 0.182 174.893 174.600 0.186 0.000 0.995 91 S CA 0.518 58.582 58.200 -0.225 0.000 0.934 91 S CB -0.051 62.953 63.200 -0.326 0.000 0.771 91 S HN 0.508 nan 8.310 nan 0.000 0.522 92 F N 0.445 120.563 119.950 0.280 0.000 2.507 92 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 92 F C 0.306 176.253 175.800 0.245 0.000 1.068 92 F CA -0.246 57.993 58.000 0.398 0.000 0.965 92 F CB 1.513 40.783 39.000 0.450 0.000 1.192 92 F HN 0.025 nan 8.300 nan 0.000 0.476 93 G N 3.702 112.023 108.800 -0.797 0.000 2.550 93 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 93 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 93 G C -2.033 172.377 174.900 -0.816 0.000 1.402 93 G CA -1.110 43.656 45.100 -0.557 0.000 0.784 93 G HN 0.655 nan 8.290 nan 0.000 0.482 94 R N -0.742 119.478 120.500 -0.467 0.000 2.698 94 R HA 0.789 5.129 4.340 -0.000 0.000 0.275 94 R C -1.292 174.593 176.300 -0.691 0.000 1.001 94 R CA -0.721 55.121 56.100 -0.430 0.000 0.896 94 R CB 2.382 32.741 30.300 0.098 0.000 1.218 94 R HN 0.664 nan 8.270 nan 0.000 0.462 95 T N -0.231 113.922 114.554 -0.668 0.000 2.787 95 T HA 0.853 5.203 4.350 -0.000 0.000 0.297 95 T C -1.746 172.854 174.700 -0.167 0.000 1.221 95 T CA -0.268 61.389 62.100 -0.737 0.000 1.006 95 T CB 1.987 70.547 68.868 -0.513 0.000 1.328 95 T HN 0.754 nan 8.240 nan 0.000 0.509 96 A N 0.790 123.674 122.820 0.108 0.000 2.581 96 A HA 0.831 5.151 4.320 -0.000 0.000 0.290 96 A C -0.642 177.120 177.584 0.296 0.000 1.119 96 A CA -0.348 51.877 52.037 0.314 0.000 0.670 96 A CB 1.174 20.473 19.000 0.498 0.000 1.280 96 A HN 1.211 nan 8.150 nan 0.000 0.425 97 T N -1.010 113.707 114.554 0.272 0.000 2.841 97 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 97 T C -0.124 174.642 174.700 0.109 0.000 1.000 97 T CA 0.158 62.371 62.100 0.189 0.000 0.977 97 T CB 1.328 70.290 68.868 0.158 0.000 0.979 97 T HN 1.900 nan 8.240 nan 0.000 0.446 98 T N -0.289 114.295 114.554 0.050 0.000 2.864 98 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 98 T C 0.379 175.087 174.700 0.014 0.000 1.082 98 T CA -0.950 61.174 62.100 0.040 0.000 1.009 98 T CB 0.928 69.828 68.868 0.053 0.000 1.234 98 T HN 0.311 nan 8.240 nan 0.000 0.526 99 F N 0.842 120.844 119.950 0.087 0.000 2.216 99 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 99 F C 2.110 177.941 175.800 0.051 0.000 1.085 99 F CA 1.303 59.342 58.000 0.066 0.000 1.326 99 F CB -0.290 38.750 39.000 0.066 0.000 1.027 99 F HN 0.554 nan 8.300 nan 0.000 0.497 100 D N -0.181 120.351 120.400 0.221 0.000 2.137 100 D HA 0.066 4.706 4.640 -0.000 0.000 0.202 100 D C 0.854 177.212 176.300 0.097 0.000 0.970 100 D CA 1.149 55.231 54.000 0.137 0.000 0.837 100 D CB -0.181 40.688 40.800 0.115 0.000 0.981 100 D HN 0.120 nan 8.370 nan 0.000 0.475 101 A N 0.121 122.993 122.820 0.087 0.000 2.483 101 A HA 0.565 4.885 4.320 -0.000 0.000 0.308 101 A C 1.129 178.742 177.584 0.047 0.000 1.291 101 A CA -0.310 51.768 52.037 0.069 0.000 0.774 101 A CB 1.185 20.241 19.000 0.094 0.000 1.134 101 A HN 0.084 nan 8.150 nan 0.000 0.471 102 G N 0.802 109.610 108.800 0.014 0.000 2.625 102 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 102 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 102 G C 0.466 175.349 174.900 -0.028 0.000 1.132 102 G CA 0.687 45.770 45.100 -0.028 0.000 0.782 102 G HN 0.663 nan 8.290 nan 0.000 0.538 103 E N 0.025 120.216 120.200 -0.016 0.000 2.212 103 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 103 E C -0.288 176.319 176.600 0.012 0.000 0.902 103 E CA -1.302 55.047 56.400 -0.085 0.000 0.779 103 E CB 1.251 30.871 29.700 -0.134 0.000 1.172 103 E HN 0.332 nan 8.360 nan 0.000 0.409 104 W N 2.282 123.585 121.300 0.004 0.000 2.497 104 W HA 0.667 5.327 4.660 -0.000 0.000 0.359 104 W C -0.881 175.618 176.519 -0.033 0.000 1.131 104 W CA -0.862 56.478 57.345 -0.010 0.000 1.280 104 W CB 0.789 30.237 29.460 -0.020 0.000 1.319 104 W HN 0.540 nan 8.180 nan 0.000 0.626 105 T N -0.023 114.729 114.554 0.329 0.000 2.916 105 T HA 0.642 4.992 4.350 -0.000 0.000 0.305 105 T C -1.851 172.910 174.700 0.101 0.000 1.119 105 T CA -0.765 61.401 62.100 0.110 0.000 1.008 105 T CB 2.120 70.967 68.868 -0.035 0.000 1.129 105 T HN 0.465 nan 8.240 nan 0.000 0.480 106 L N 2.163 123.378 121.223 -0.013 0.000 2.464 106 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 106 L C -1.269 175.477 176.870 -0.206 0.000 0.965 106 L CA -0.495 54.308 54.840 -0.062 0.000 0.833 106 L CB 1.974 44.080 42.059 0.078 0.000 1.296 106 L HN 0.867 nan 8.230 nan 0.000 0.405 107 H N 3.231 122.331 119.070 0.049 0.000 2.541 107 H HA 0.606 5.162 4.556 -0.000 0.000 0.316 107 H C -0.458 174.908 175.328 0.063 0.000 1.043 107 H CA -0.158 55.936 56.048 0.076 0.000 1.232 107 H CB 1.853 31.663 29.762 0.081 0.000 1.406 107 H HN 0.647 nan 8.280 nan 0.000 0.469 108 T N 1.624 116.262 114.554 0.141 0.000 2.612 108 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 108 T C -1.095 173.597 174.700 -0.014 0.000 1.148 108 T CA -0.399 61.760 62.100 0.099 0.000 1.077 108 T CB 1.082 70.017 68.868 0.112 0.000 1.591 108 T HN 0.370 nan 8.240 nan 0.000 0.479 109 V N 0.351 120.235 119.914 -0.049 0.000 2.864 109 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 109 V C -0.379 175.607 176.094 -0.180 0.000 1.073 109 V CA -1.003 61.175 62.300 -0.202 0.000 0.956 109 V CB 1.613 33.203 31.823 -0.389 0.000 1.023 109 V HN 0.936 nan 8.190 nan 0.000 0.435 110 K N 4.467 124.725 120.400 -0.237 0.000 2.416 110 K HA 0.363 4.683 4.320 -0.000 0.000 0.283 110 K C -2.298 174.098 176.600 -0.340 0.000 1.037 110 K CA -1.475 54.592 56.287 -0.367 0.000 0.995 110 K CB 0.746 32.954 32.500 -0.487 0.000 0.938 110 K HN 0.692 nan 8.250 nan 0.000 0.475 111 P HA 0.051 nan 4.420 nan 0.000 0.271 111 P C -0.196 176.921 177.300 -0.305 0.000 1.218 111 P CA -0.314 62.591 63.100 -0.324 0.000 0.780 111 P CB 0.964 32.482 31.700 -0.303 0.000 0.901 112 G N 1.188 109.800 108.800 -0.313 0.000 2.547 112 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 112 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 112 G C -0.460 174.317 174.900 -0.204 0.000 1.211 112 G CA -0.604 44.353 45.100 -0.238 0.000 0.950 112 G HN 0.361 nan 8.290 nan 0.000 0.504 113 V N -0.161 119.675 119.914 -0.130 0.000 2.686 113 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 113 V C 0.618 176.670 176.094 -0.070 0.000 1.055 113 V CA -0.179 62.079 62.300 -0.069 0.000 1.050 113 V CB 1.084 32.891 31.823 -0.027 0.000 0.984 113 V HN 0.763 nan 8.190 nan 0.000 0.482 114 V N 2.020 121.927 119.914 -0.012 0.000 2.823 114 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 114 V C -0.550 175.583 176.094 0.065 0.000 1.072 114 V CA -1.045 61.269 62.300 0.024 0.000 0.937 114 V CB 2.254 34.113 31.823 0.061 0.000 1.013 114 V HN 0.720 nan 8.190 nan 0.000 0.430 115 N N 3.465 122.196 118.700 0.051 0.000 2.498 115 N HA 0.401 5.141 4.740 -0.000 0.000 0.287 115 N C -0.180 175.356 175.510 0.044 0.000 1.097 115 N CA -0.320 52.755 53.050 0.041 0.000 0.973 115 N CB 1.188 39.690 38.487 0.025 0.000 1.153 115 N HN 1.055 nan 8.380 nan 0.000 0.472 116 N N 0.175 118.891 118.700 0.026 0.000 2.327 116 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 116 N C 0.805 176.318 175.510 0.005 0.000 1.281 116 N CA -0.188 52.865 53.050 0.006 0.000 0.942 116 N CB 0.002 38.480 38.487 -0.015 0.000 1.199 116 N HN 0.409 nan 8.380 nan 0.000 0.532 117 A N -0.345 122.471 122.820 -0.006 0.000 1.978 117 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 117 A C 2.021 179.606 177.584 0.001 0.000 1.170 117 A CA 2.215 54.250 52.037 -0.003 0.000 0.636 117 A CB -1.388 17.606 19.000 -0.009 0.000 0.810 117 A HN 0.911 nan 8.150 nan 0.000 0.448 118 A N -2.003 120.817 122.820 -0.001 0.000 2.238 118 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 118 A C 1.747 179.333 177.584 0.003 0.000 1.177 118 A CA 1.179 53.216 52.037 0.000 0.000 0.804 118 A CB -0.899 18.100 19.000 -0.001 0.000 0.823 118 A HN 1.930 nan 8.150 nan 0.000 0.482 119 G N -1.538 107.266 108.800 0.006 0.000 2.132 119 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.234 119 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.234 119 G C 0.029 174.934 174.900 0.008 0.000 0.989 119 G CA 0.088 45.193 45.100 0.008 0.000 0.676 119 G HN 0.859 nan 8.290 nan 0.000 0.522 120 V N 1.901 121.819 119.914 0.008 0.000 2.439 120 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 120 V C -1.479 174.625 176.094 0.017 0.000 1.039 120 V CA -1.839 60.466 62.300 0.009 0.000 0.913 120 V CB 1.621 33.447 31.823 0.004 0.000 0.983 120 V HN 0.187 nan 8.190 nan 0.000 0.460 121 P HA 0.242 nan 4.420 nan 0.000 0.271 121 P C -0.648 176.682 177.300 0.051 0.000 1.216 121 P CA -0.094 63.026 63.100 0.034 0.000 0.771 121 P CB 0.659 32.374 31.700 0.026 0.000 0.864 122 M N 1.932 121.582 119.600 0.083 0.000 2.367 122 M HA 0.492 4.972 4.480 -0.000 0.000 0.339 122 M C 0.707 177.125 176.300 0.197 0.000 1.177 122 M CA -0.788 54.588 55.300 0.128 0.000 1.068 122 M CB 1.718 34.396 32.600 0.130 0.000 1.602 122 M HN 0.337 nan 8.290 nan 0.000 0.457 123 A N 3.115 126.101 122.820 0.276 0.000 2.406 123 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 123 A C -2.428 175.370 177.584 0.356 0.000 1.082 123 A CA -1.196 51.023 52.037 0.304 0.000 0.786 123 A CB -0.756 18.476 19.000 0.386 0.000 1.029 123 A HN 0.442 nan 8.150 nan 0.000 0.495 124 P HA 0.131 nan 4.420 nan 0.000 0.264 124 P C -0.603 176.773 177.300 0.126 0.000 1.183 124 P CA 1.074 64.239 63.100 0.109 0.000 0.763 124 P CB 0.191 31.925 31.700 0.057 0.000 0.807 125 H N 1.193 120.182 119.070 -0.135 0.000 3.037 125 H HA 0.466 5.022 4.556 -0.000 0.000 0.336 125 H C -1.581 173.600 175.328 -0.244 0.000 1.323 125 H CA -0.909 54.875 56.048 -0.439 0.000 1.159 125 H CB 0.501 29.697 29.762 -0.943 0.000 1.882 125 H HN 0.171 nan 8.280 nan 0.000 0.535 126 I N 2.340 122.764 120.570 -0.244 0.000 2.406 126 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 126 I C -0.336 175.771 176.117 -0.017 0.000 0.999 126 I CA -0.840 60.380 61.300 -0.133 0.000 1.124 126 I CB 1.586 39.503 38.000 -0.139 0.000 1.289 126 I HN 0.385 nan 8.210 nan 0.000 0.441 127 N N 7.826 126.606 118.700 0.134 0.000 2.458 127 N HA 0.463 5.203 4.740 -0.000 0.000 0.270 127 N C -0.672 174.956 175.510 0.197 0.000 1.102 127 N CA 0.069 53.255 53.050 0.228 0.000 0.967 127 N CB 1.780 40.465 38.487 0.331 0.000 1.078 127 N HN 0.441 nan 8.380 nan 0.000 0.471 128 I N 0.625 121.320 120.570 0.208 0.000 2.608 128 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 128 I C -0.110 176.134 176.117 0.212 0.000 1.049 128 I CA -0.633 60.753 61.300 0.144 0.000 1.063 128 I CB 2.002 40.053 38.000 0.084 0.000 1.248 128 I HN 0.203 nan 8.210 nan 0.000 0.424 129 S N 5.429 121.195 115.700 0.109 0.000 2.552 129 S HA 0.566 5.036 4.470 -0.000 0.000 0.314 129 S C -0.911 173.575 174.600 -0.191 0.000 1.099 129 S CA -0.425 57.777 58.200 0.002 0.000 1.070 129 S CB 1.525 64.795 63.200 0.117 0.000 0.998 129 S HN 0.371 nan 8.310 nan 0.000 0.474 130 L N 4.711 125.732 121.223 -0.336 0.000 2.307 130 L HA 0.784 5.124 4.340 -0.000 0.000 0.284 130 L C -1.768 174.856 176.870 -0.409 0.000 1.023 130 L CA -0.153 54.542 54.840 -0.242 0.000 0.810 130 L CB 0.307 42.283 42.059 -0.138 0.000 1.231 130 L HN 0.509 nan 8.230 nan 0.000 0.423 131 F N 4.022 123.992 119.950 0.034 0.000 2.576 131 F HA 0.943 5.469 4.527 -0.001 0.000 0.313 131 F C 0.197 176.038 175.800 0.068 0.000 1.078 131 F CA -0.173 57.879 58.000 0.087 0.000 0.921 131 F CB 2.005 41.127 39.000 0.204 0.000 1.232 131 F HN 0.746 nan 8.300 nan 0.000 0.459 132 A N 1.458 124.399 122.820 0.202 0.000 2.489 132 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 132 A C -1.238 176.362 177.584 0.027 0.000 1.004 132 A CA -1.251 50.837 52.037 0.084 0.000 0.626 132 A CB 1.130 20.161 19.000 0.052 0.000 1.345 132 A HN 0.901 nan 8.150 nan 0.000 0.447 133 R N 0.438 120.925 120.500 -0.021 0.000 2.537 133 R HA 0.475 4.815 4.340 -0.000 0.000 0.280 133 R C 0.894 177.180 176.300 -0.024 0.000 1.058 133 R CA 0.879 56.955 56.100 -0.041 0.000 1.057 133 R CB 0.341 30.594 30.300 -0.079 0.000 0.973 133 R HN 2.564 nan 8.270 nan 0.000 0.438 134 G N 2.829 111.615 108.800 -0.023 0.000 2.213 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G C 0.093 174.974 174.900 -0.032 0.000 0.991 134 G CA 0.033 45.120 45.100 -0.022 0.000 0.629 134 G HN 0.585 nan 8.290 nan 0.000 0.517 135 I N 2.168 122.720 120.570 -0.029 0.000 2.330 135 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 135 I C 0.938 177.034 176.117 -0.034 0.000 1.025 135 I CA -0.902 60.363 61.300 -0.057 0.000 1.197 135 I CB 1.173 39.127 38.000 -0.077 0.000 1.358 135 I HN -0.025 nan 8.210 nan 0.000 0.467 136 N N 5.540 124.209 118.700 -0.051 0.000 2.216 136 N HA 0.041 4.781 4.740 -0.000 0.000 0.183 136 N C 0.313 175.810 175.510 -0.023 0.000 1.017 136 N CA 1.218 54.250 53.050 -0.029 0.000 0.861 136 N CB 0.725 39.191 38.487 -0.036 0.000 0.986 136 N HN 0.521 nan 8.380 nan 0.000 0.428 137 I N 1.696 122.214 120.570 -0.086 0.000 2.533 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 137 I C -0.259 175.680 176.117 -0.297 0.000 1.056 137 I CA -0.907 60.310 61.300 -0.138 0.000 1.057 137 I CB 1.405 39.298 38.000 -0.180 0.000 1.240 137 I HN 0.124 nan 8.210 nan 0.000 0.423 138 H N 6.878 125.747 119.070 -0.335 0.000 2.948 138 H HA 0.163 4.719 4.556 -0.000 0.000 0.351 138 H C -1.402 173.501 175.328 -0.709 0.000 1.079 138 H CA -0.139 55.511 56.048 -0.664 0.000 1.407 138 H CB 0.403 29.351 29.762 -1.358 0.000 1.373 138 H HN 0.491 nan 8.280 nan 0.000 0.605 139 L N 3.833 124.644 121.223 -0.687 0.000 2.295 139 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 139 L C 0.351 176.989 176.870 -0.386 0.000 1.035 139 L CA -0.684 53.754 54.840 -0.670 0.000 0.806 139 L CB 1.009 42.463 42.059 -1.008 0.000 1.214 139 L HN 0.573 nan 8.230 nan 0.000 0.426 140 H N 1.357 120.411 119.070 -0.028 0.000 2.467 140 H HA 0.530 5.086 4.556 -0.000 0.000 0.331 140 H C -0.287 175.309 175.328 0.447 0.000 1.120 140 H CA -0.180 56.012 56.048 0.240 0.000 1.270 140 H CB 2.305 32.260 29.762 0.323 0.000 1.466 140 H HN 0.535 nan 8.280 nan 0.000 0.504 141 T N 1.620 116.527 114.554 0.588 0.000 2.681 141 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 141 T C -0.974 174.021 174.700 0.491 0.000 1.157 141 T CA -0.754 61.656 62.100 0.516 0.000 1.025 141 T CB 1.898 70.999 68.868 0.388 0.000 1.441 141 T HN 0.604 nan 8.240 nan 0.000 0.504 142 R N 0.901 121.661 120.500 0.432 0.000 2.673 142 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 142 R C -1.396 174.841 176.300 -0.105 0.000 0.991 142 R CA -0.784 55.423 56.100 0.178 0.000 0.896 142 R CB 2.055 32.488 30.300 0.221 0.000 1.201 142 R HN 0.539 nan 8.270 nan 0.000 0.457 143 L N 3.385 124.333 121.223 -0.459 0.000 2.287 143 L HA 0.502 4.842 4.340 -0.000 0.000 0.287 143 L C -1.440 174.957 176.870 -0.788 0.000 1.022 143 L CA -0.490 53.814 54.840 -0.892 0.000 0.814 143 L CB 0.511 41.875 42.059 -1.158 0.000 1.217 143 L HN 0.580 nan 8.230 nan 0.000 0.420 144 Y N 3.661 123.628 120.300 -0.554 0.000 2.631 144 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 144 Y C -0.547 174.949 175.900 -0.673 0.000 1.118 144 Y CA -0.347 57.489 58.100 -0.440 0.000 1.206 144 Y CB 1.594 39.986 38.460 -0.113 0.000 1.337 144 Y HN 0.373 nan 8.280 nan 0.000 0.515 145 F N 0.549 120.535 119.950 0.060 0.000 2.480 145 F HA 0.222 4.748 4.527 -0.000 0.000 0.329 145 F C 0.918 176.775 175.800 0.096 0.000 1.091 145 F CA -1.121 56.857 58.000 -0.037 0.000 0.972 145 F CB 1.091 39.942 39.000 -0.249 0.000 1.150 145 F HN 0.545 nan 8.300 nan 0.000 0.467 146 D N -0.079 120.514 120.400 0.323 0.000 2.312 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 146 D C 0.742 177.172 176.300 0.217 0.000 0.964 146 D CA 0.875 55.016 54.000 0.235 0.000 0.877 146 D CB -0.510 40.411 40.800 0.201 0.000 0.924 146 D HN 0.574 nan 8.370 nan 0.000 0.515 147 D N -0.092 120.475 120.400 0.278 0.000 2.336 147 D HA -0.020 4.620 4.640 -0.000 0.000 0.228 147 D C 0.238 176.621 176.300 0.138 0.000 1.120 147 D CA -0.068 54.046 54.000 0.190 0.000 0.839 147 D CB -0.186 40.733 40.800 0.198 0.000 0.932 147 D HN 0.136 nan 8.370 nan 0.000 0.509 148 E N 0.136 120.428 120.200 0.153 0.000 3.157 148 E HA 0.308 4.658 4.350 -0.000 0.000 0.203 148 E C 0.946 177.607 176.600 0.101 0.000 0.982 148 E CA -0.273 56.198 56.400 0.119 0.000 1.217 148 E CB 1.061 30.855 29.700 0.158 0.000 1.123 148 E HN 0.269 nan 8.360 nan 0.000 0.457 149 A N 0.846 123.715 122.820 0.081 0.000 1.917 149 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 149 A C 2.116 179.722 177.584 0.036 0.000 1.182 149 A CA 1.512 53.581 52.037 0.054 0.000 0.633 149 A CB -0.231 18.796 19.000 0.046 0.000 0.819 149 A HN 0.252 nan 8.150 nan 0.000 0.448 150 Q N -0.814 119.007 119.800 0.035 0.000 2.061 150 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 150 Q C 2.456 178.472 176.000 0.025 0.000 0.984 150 Q CA 1.575 57.393 55.803 0.024 0.000 0.846 150 Q CB -0.398 28.352 28.738 0.020 0.000 0.902 150 Q HN 0.708 nan 8.270 nan 0.000 0.421 151 A N 1.432 124.276 122.820 0.040 0.000 1.898 151 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 151 A C 1.759 179.370 177.584 0.043 0.000 1.181 151 A CA 1.404 53.471 52.037 0.050 0.000 0.620 151 A CB -0.466 18.581 19.000 0.078 0.000 0.819 151 A HN 0.292 nan 8.150 nan 0.000 0.442 152 N N 0.914 119.638 118.700 0.040 0.000 2.149 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 152 N C 1.788 177.259 175.510 -0.064 0.000 1.019 152 N CA 1.611 54.640 53.050 -0.035 0.000 0.857 152 N CB -0.662 37.794 38.487 -0.051 0.000 0.997 152 N HN 0.478 nan 8.380 nan 0.000 0.426 153 A N 0.846 123.649 122.820 -0.029 0.000 2.024 153 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 153 A C 1.878 179.445 177.584 -0.028 0.000 1.164 153 A CA 1.433 53.453 52.037 -0.029 0.000 0.643 153 A CB -0.202 18.791 19.000 -0.012 0.000 0.806 153 A HN 0.305 nan 8.150 nan 0.000 0.451 154 K N -1.661 118.729 120.400 -0.017 0.000 2.358 154 K HA 0.148 4.467 4.320 -0.000 0.000 0.200 154 K C 0.154 176.747 176.600 -0.011 0.000 1.030 154 K CA -0.261 56.020 56.287 -0.011 0.000 1.097 154 K CB 0.120 32.621 32.500 0.002 0.000 0.862 154 K HN 0.393 nan 8.250 nan 0.000 0.534 155 C N 3.865 123.151 119.300 -0.023 0.000 2.633 155 C HA 0.077 4.537 4.460 -0.000 0.000 0.415 155 C C -0.783 174.187 174.990 -0.034 0.000 1.393 155 C CA -1.716 57.294 59.018 -0.014 0.000 1.700 155 C CB 0.475 28.187 27.740 -0.046 0.000 2.541 155 C HN 0.353 nan 8.230 nan 0.000 0.603 156 P HA -0.086 nan 4.420 nan 0.000 0.221 156 P C 1.504 178.780 177.300 -0.041 0.000 1.150 156 P CA 1.390 64.475 63.100 -0.026 0.000 0.800 156 P CB 0.062 31.750 31.700 -0.021 0.000 0.787 157 V N 0.054 119.933 119.914 -0.058 0.000 2.302 157 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 157 V C 2.644 178.716 176.094 -0.037 0.000 1.036 157 V CA 1.240 63.488 62.300 -0.087 0.000 1.020 157 V CB -1.276 30.445 31.823 -0.169 0.000 0.657 157 V HN -0.005 nan 8.190 nan 0.000 0.453 158 L N 0.751 121.922 121.223 -0.087 0.000 2.127 158 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 158 L C 2.100 178.937 176.870 -0.055 0.000 1.089 158 L CA 1.738 56.502 54.840 -0.126 0.000 0.757 158 L CB -1.105 40.731 42.059 -0.371 0.000 0.899 158 L HN 0.372 nan 8.230 nan 0.000 0.434 159 N N -0.843 117.829 118.700 -0.048 0.000 2.550 159 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 159 N C 1.681 177.190 175.510 -0.001 0.000 1.110 159 N CA 0.604 53.639 53.050 -0.025 0.000 0.912 159 N CB 0.106 38.577 38.487 -0.027 0.000 0.968 159 N HN 0.402 nan 8.380 nan 0.000 0.448 160 L N 0.617 121.851 121.223 0.018 0.000 2.418 160 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 160 L C 0.548 177.456 176.870 0.063 0.000 1.125 160 L CA 0.206 55.071 54.840 0.043 0.000 0.835 160 L CB 0.103 42.193 42.059 0.052 0.000 0.953 160 L HN 0.004 nan 8.230 nan 0.000 0.454 161 I N 0.430 121.038 120.570 0.064 0.000 2.421 161 I HA -0.049 4.120 4.170 -0.000 0.000 0.291 161 I C 1.373 177.501 176.117 0.018 0.000 1.089 161 I CA 0.026 61.356 61.300 0.052 0.000 1.354 161 I CB 0.741 38.767 38.000 0.044 0.000 1.413 161 I HN 0.174 nan 8.210 nan 0.000 0.513 162 E N 4.347 124.558 120.200 0.018 0.000 2.065 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 162 E C 0.293 176.892 176.600 -0.003 0.000 1.016 162 E CA 1.229 57.633 56.400 0.007 0.000 0.818 162 E CB 0.061 29.766 29.700 0.008 0.000 0.749 162 E HN 0.585 nan 8.360 nan 0.000 0.453 163 Q N -0.060 119.735 119.800 -0.009 0.000 2.340 163 Q HA 0.141 4.481 4.340 -0.000 0.000 0.259 163 Q C -1.913 174.075 176.000 -0.021 0.000 0.964 163 Q CA -1.887 53.907 55.803 -0.016 0.000 0.900 163 Q CB 1.373 30.100 28.738 -0.019 0.000 1.228 163 Q HN -0.034 nan 8.270 nan 0.000 0.449 164 P HA -0.233 nan 4.420 nan 0.000 0.216 164 P C 0.825 178.108 177.300 -0.028 0.000 1.157 164 P CA 1.545 64.630 63.100 -0.025 0.000 0.880 164 P CB 0.480 32.168 31.700 -0.020 0.000 0.791 165 Q N -0.756 119.028 119.800 -0.027 0.000 2.152 165 Q HA -0.158 4.181 4.340 -0.000 0.000 0.206 165 Q C 2.159 178.135 176.000 -0.040 0.000 0.985 165 Q CA 1.515 57.299 55.803 -0.031 0.000 0.863 165 Q CB -0.731 27.988 28.738 -0.031 0.000 0.904 165 Q HN 0.333 nan 8.270 nan 0.000 0.422 166 R N -0.038 120.435 120.500 -0.044 0.000 2.148 166 R HA 0.066 4.406 4.340 -0.000 0.000 0.223 166 R C 2.163 178.428 176.300 -0.057 0.000 1.088 166 R CA 0.660 56.723 56.100 -0.060 0.000 0.985 166 R CB -0.111 30.150 30.300 -0.065 0.000 0.880 166 R HN 0.235 nan 8.270 nan 0.000 0.451 167 R N 1.152 121.626 120.500 -0.044 0.000 2.105 167 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 167 R C 1.872 178.153 176.300 -0.033 0.000 1.135 167 R CA 1.454 57.527 56.100 -0.045 0.000 0.967 167 R CB -0.113 30.152 30.300 -0.058 0.000 0.861 167 R HN 0.379 nan 8.270 nan 0.000 0.442 168 E N -0.207 119.978 120.200 -0.025 0.000 2.333 168 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 168 E C 1.755 178.366 176.600 0.018 0.000 1.007 168 E CA 1.502 57.900 56.400 -0.002 0.000 0.845 168 E CB -0.113 29.582 29.700 -0.008 0.000 0.766 168 E HN 0.478 nan 8.360 nan 0.000 0.507 169 T N -0.807 113.743 114.554 -0.008 0.000 3.007 169 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 169 T C 1.722 176.484 174.700 0.103 0.000 1.107 169 T CA 0.527 62.615 62.100 -0.021 0.000 1.118 169 T CB -0.108 68.695 68.868 -0.108 0.000 0.889 169 T HN 0.115 nan 8.240 nan 0.000 0.506 170 L N 0.022 121.340 121.223 0.158 0.000 2.592 170 L HA 0.438 4.777 4.340 -0.000 0.000 0.227 170 L C 0.435 177.497 176.870 0.321 0.000 1.127 170 L CA -0.002 55.035 54.840 0.328 0.000 0.884 170 L CB -0.070 42.142 42.059 0.255 0.000 1.065 170 L HN 0.289 nan 8.230 nan 0.000 0.457 171 I N 0.929 121.637 120.570 0.231 0.000 2.297 171 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 171 I C 0.658 176.908 176.117 0.222 0.000 1.033 171 I CA -0.334 61.069 61.300 0.173 0.000 1.253 171 I CB 1.268 39.335 38.000 0.111 0.000 1.396 171 I HN -0.044 nan 8.210 nan 0.000 0.476 172 A N 5.392 128.307 122.820 0.158 0.000 2.440 172 A HA 0.596 4.916 4.320 -0.000 0.000 0.251 172 A C 0.382 178.137 177.584 0.284 0.000 1.089 172 A CA -0.471 51.712 52.037 0.243 0.000 0.779 172 A CB 0.221 19.275 19.000 0.091 0.000 1.022 172 A HN 0.726 nan 8.150 nan 0.000 0.492 173 K N 2.614 123.171 120.400 0.263 0.000 2.248 173 K HA 0.447 4.767 4.320 -0.000 0.000 0.281 173 K C 0.186 176.905 176.600 0.198 0.000 1.054 173 K CA -0.521 55.890 56.287 0.206 0.000 0.903 173 K CB 0.405 32.975 32.500 0.116 0.000 1.077 173 K HN 0.924 nan 8.250 nan 0.000 0.474 174 R N 1.403 122.005 120.500 0.169 0.000 2.537 174 R HA 0.404 4.744 4.340 -0.000 0.000 0.280 174 R C 0.200 176.417 176.300 -0.138 0.000 1.058 174 R CA 0.618 56.628 56.100 -0.151 0.000 1.057 174 R CB -0.206 30.007 30.300 -0.145 0.000 0.973 174 R HN 1.012 nan 8.270 nan 0.000 0.438 175 C N 0.639 119.804 119.300 -0.225 0.000 3.214 175 C HA 0.703 5.163 4.460 -0.000 0.000 0.378 175 C C -0.990 173.912 174.990 -0.147 0.000 2.231 175 C CA -0.940 58.001 59.018 -0.129 0.000 1.192 175 C CB 1.289 28.986 27.740 -0.072 0.000 2.621 175 C HN 0.899 nan 8.230 nan 0.000 0.433 176 E N -0.520 119.628 120.200 -0.087 0.000 2.331 176 E HA 0.710 5.060 4.350 -0.000 0.000 0.275 176 E C -1.973 174.603 176.600 -0.040 0.000 0.895 176 E CA -0.433 55.927 56.400 -0.066 0.000 0.753 176 E CB 2.364 32.033 29.700 -0.051 0.000 1.216 176 E HN 0.655 nan 8.360 nan 0.000 0.434 177 V N 4.670 124.569 119.914 -0.025 0.000 2.447 177 V HA 0.233 4.352 4.120 -0.000 0.000 0.292 177 V C -0.737 175.361 176.094 0.007 0.000 1.021 177 V CA -0.610 61.686 62.300 -0.008 0.000 0.850 177 V CB 1.658 33.478 31.823 -0.005 0.000 1.005 177 V HN 0.945 nan 8.190 nan 0.000 0.426 178 D N 4.542 124.947 120.400 0.007 0.000 2.697 178 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 178 D C 1.277 177.583 176.300 0.009 0.000 1.152 178 D CA 1.370 55.378 54.000 0.012 0.000 0.666 178 D CB -0.611 40.203 40.800 0.023 0.000 1.037 178 D HN 1.394 nan 8.370 nan 0.000 0.423 179 G N 0.550 109.349 108.800 -0.001 0.000 2.258 179 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 179 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 179 G C 0.267 175.164 174.900 -0.004 0.000 1.021 179 G CA 1.225 46.322 45.100 -0.005 0.000 0.798 179 G HN 0.625 nan 8.290 nan 0.000 0.507 180 K N -0.042 120.357 120.400 -0.001 0.000 2.267 180 K HA 0.570 4.890 4.320 -0.000 0.000 0.246 180 K C 0.099 176.686 176.600 -0.022 0.000 0.954 180 K CA -0.525 55.766 56.287 0.006 0.000 0.824 180 K CB 1.061 33.584 32.500 0.039 0.000 1.167 180 K HN 0.005 nan 8.250 nan 0.000 0.431 181 T N 1.957 116.495 114.554 -0.025 0.000 2.799 181 T HA 0.379 4.728 4.350 -0.000 0.000 0.296 181 T C -0.404 174.241 174.700 -0.091 0.000 0.947 181 T CA -0.318 61.725 62.100 -0.095 0.000 1.141 181 T CB 0.809 69.635 68.868 -0.070 0.000 0.891 181 T HN 0.596 nan 8.240 nan 0.000 0.533 182 A N 3.394 126.089 122.820 -0.209 0.000 2.479 182 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 182 A C -1.747 175.658 177.584 -0.298 0.000 1.121 182 A CA -0.924 51.043 52.037 -0.118 0.000 0.743 182 A CB 1.360 20.325 19.000 -0.059 0.000 1.323 182 A HN 0.739 nan 8.150 nan 0.000 0.415 183 Y N -0.387 119.960 120.300 0.078 0.000 2.457 183 Y HA 0.646 5.195 4.550 -0.000 0.000 0.343 183 Y C 0.129 176.061 175.900 0.055 0.000 0.994 183 Y CA -0.536 57.630 58.100 0.110 0.000 1.031 183 Y CB 2.063 40.647 38.460 0.208 0.000 1.246 183 Y HN 0.787 nan 8.280 nan 0.000 0.449 184 R N 3.125 123.746 120.500 0.203 0.000 2.295 184 R HA 0.576 4.915 4.340 -0.000 0.000 0.324 184 R C -2.073 174.357 176.300 0.217 0.000 0.968 184 R CA -0.487 55.675 56.100 0.102 0.000 0.837 184 R CB 0.588 30.906 30.300 0.030 0.000 1.133 184 R HN 0.658 nan 8.270 nan 0.000 0.450 185 F N 4.796 124.743 119.950 -0.006 0.000 2.646 185 F HA 0.364 4.891 4.527 -0.000 0.000 0.364 185 F C -1.268 174.617 175.800 0.142 0.000 1.137 185 F CA -0.937 57.121 58.000 0.097 0.000 1.085 185 F CB 1.034 40.144 39.000 0.183 0.000 1.331 185 F HN 0.522 nan 8.300 nan 0.000 0.472 186 D N 6.389 126.648 120.400 -0.234 0.000 2.210 186 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 186 D C -0.106 175.967 176.300 -0.379 0.000 1.078 186 D CA 0.156 54.068 54.000 -0.147 0.000 0.875 186 D CB 2.300 43.111 40.800 0.018 0.000 1.175 186 D HN 0.411 nan 8.370 nan 0.000 0.440 187 I N 2.054 122.546 120.570 -0.130 0.000 2.378 187 I HA 0.301 4.470 4.170 -0.000 0.000 0.291 187 I C 0.293 176.468 176.117 0.096 0.000 0.992 187 I CA -0.690 60.552 61.300 -0.097 0.000 1.154 187 I CB 1.303 39.333 38.000 0.051 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.448 188 R N 6.376 126.897 120.500 0.035 0.000 2.275 188 R HA 0.445 4.785 4.340 -0.000 0.000 0.326 188 R C 0.630 177.013 176.300 0.138 0.000 0.973 188 R CA -0.497 55.651 56.100 0.079 0.000 0.854 188 R CB 1.619 31.894 30.300 -0.041 0.000 1.156 188 R HN 0.678 nan 8.270 nan 0.000 0.487 189 I N 0.801 121.493 120.570 0.203 0.000 2.394 189 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 189 I C 0.956 177.195 176.117 0.203 0.000 1.136 189 I CA 1.355 62.812 61.300 0.262 0.000 1.425 189 I CB 0.087 38.158 38.000 0.119 0.000 1.079 189 I HN 0.500 nan 8.210 nan 0.000 0.425 190 Q N -0.402 119.463 119.800 0.109 0.000 2.391 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.279 190 Q C -0.344 175.670 176.000 0.022 0.000 1.028 190 Q CA 0.083 55.924 55.803 0.063 0.000 0.836 190 Q CB 2.188 30.954 28.738 0.046 0.000 1.414 190 Q HN 0.275 nan 8.270 nan 0.000 0.397 191 G N 2.120 110.923 108.800 0.005 0.000 2.508 191 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.220 191 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.220 191 G C -0.742 174.135 174.900 -0.037 0.000 1.287 191 G CA -0.153 44.936 45.100 -0.018 0.000 0.916 191 G HN 0.689 nan 8.290 nan 0.000 0.574 192 E N 1.640 121.810 120.200 -0.051 0.000 2.558 192 E HA 0.341 4.691 4.350 -0.000 0.000 0.255 192 E C 1.441 177.990 176.600 -0.084 0.000 0.968 192 E CA 1.400 57.761 56.400 -0.065 0.000 0.939 192 E CB -0.388 29.267 29.700 -0.075 0.000 0.921 192 E HN 2.310 nan 8.360 nan 0.000 0.477 193 G N 4.092 112.842 108.800 -0.083 0.000 2.179 193 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 193 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 193 G C 0.163 174.996 174.900 -0.111 0.000 1.010 193 G CA 0.585 45.625 45.100 -0.099 0.000 0.736 193 G HN 0.695 nan 8.290 nan 0.000 0.513 194 E N 1.107 121.252 120.200 -0.093 0.000 2.694 194 E HA 0.206 4.556 4.350 -0.000 0.000 0.250 194 E C 0.758 177.238 176.600 -0.201 0.000 0.963 194 E CA 0.569 56.910 56.400 -0.098 0.000 0.949 194 E CB 0.189 29.858 29.700 -0.052 0.000 0.911 194 E HN 0.298 nan 8.360 nan 0.000 0.500 195 T N 3.272 117.638 114.554 -0.313 0.000 2.930 195 T HA 0.087 4.436 4.350 -0.000 0.000 0.306 195 T C 0.045 174.222 174.700 -0.872 0.000 1.045 195 T CA -0.703 61.077 62.100 -0.533 0.000 1.134 195 T CB 0.977 69.477 68.868 -0.612 0.000 0.961 195 T HN 0.242 nan 8.240 nan 0.000 0.545 196 V N 3.633 123.152 119.914 -0.658 0.000 2.715 196 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 196 V C -0.347 175.172 176.094 -0.959 0.000 1.054 196 V CA 0.051 61.957 62.300 -0.656 0.000 1.077 196 V CB -0.026 31.506 31.823 -0.485 0.000 0.972 196 V HN 0.651 nan 8.190 nan 0.000 0.484 197 F N 3.276 122.995 119.950 -0.385 0.000 2.576 197 F HA 0.723 5.250 4.527 -0.000 0.000 0.313 197 F C -0.335 175.251 175.800 -0.357 0.000 1.078 197 F CA -0.907 56.901 58.000 -0.319 0.000 0.921 197 F CB 1.540 40.456 39.000 -0.140 0.000 1.232 197 F HN 0.238 nan 8.300 nan 0.000 0.459 198 F N 0.247 120.396 119.950 0.332 0.000 2.557 198 F HA 0.552 5.079 4.527 -0.001 0.000 0.336 198 F C -0.340 175.546 175.800 0.144 0.000 1.058 198 F CA -0.925 57.228 58.000 0.255 0.000 0.988 198 F CB 1.207 40.428 39.000 0.368 0.000 1.275 198 F HN 0.261 nan 8.300 nan 0.000 0.488 199 D N 0.348 120.932 120.400 0.306 0.000 2.787 199 D HA 0.578 5.218 4.640 -0.000 0.000 0.246 199 D C -1.275 175.089 176.300 0.107 0.000 1.150 199 D CA -0.188 53.831 54.000 0.031 0.000 0.864 199 D CB 1.433 42.256 40.800 0.038 0.000 1.481 199 D HN 0.285 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.966 119.950 0.027 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 200 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574