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 3pcj_1_F 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 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.392 121.963 120.570 0.002 0.000 2.556 2 I HA 0.193 4.363 4.170 -0.001 0.000 0.284 2 I C 0.223 176.341 176.117 0.002 0.000 1.114 2 I CA 0.225 61.526 61.300 0.002 0.000 1.418 2 I CB 0.265 38.266 38.000 0.002 0.000 1.394 2 I HN 0.279 nan 8.210 nan 0.000 0.552 3 E N 5.754 125.955 120.200 0.001 0.000 2.199 3 E HA 0.420 4.769 4.350 -0.001 0.000 0.265 3 E C -0.543 176.057 176.600 0.001 0.000 0.882 3 E CA -0.917 55.483 56.400 0.001 0.000 0.759 3 E CB 2.587 32.287 29.700 0.000 0.000 1.148 3 E HN 0.223 nan 8.360 nan 0.000 0.412 4 L N 1.441 122.664 121.223 0.001 0.000 2.642 4 L HA 0.370 4.709 4.340 -0.001 0.000 0.229 4 L C 0.584 177.454 176.870 0.000 0.000 1.179 4 L CA -0.535 54.306 54.840 0.001 0.000 0.834 4 L CB 0.098 42.158 42.059 0.002 0.000 1.515 4 L HN 0.452 nan 8.230 nan 0.000 0.512 5 L N 2.095 123.318 121.223 -0.000 0.000 2.439 5 L HA 0.235 4.575 4.340 -0.001 0.000 0.269 5 L C -1.782 175.088 176.870 -0.000 0.000 1.179 5 L CA -1.641 53.198 54.840 -0.001 0.000 0.828 5 L CB 0.355 42.413 42.059 -0.001 0.000 1.106 5 L HN 0.500 nan 8.230 nan 0.000 0.467 6 P HA 0.095 nan 4.420 nan 0.000 0.275 6 P C -0.703 176.597 177.300 0.001 0.000 1.227 6 P CA -0.437 62.662 63.100 -0.000 0.000 0.781 6 P CB 0.798 32.497 31.700 -0.001 0.000 0.906 7 E N 1.451 121.652 120.200 0.002 0.000 2.383 7 E HA 0.092 4.441 4.350 -0.001 0.000 0.264 7 E C -0.522 176.082 176.600 0.005 0.000 1.050 7 E CA -0.361 56.041 56.400 0.005 0.000 0.896 7 E CB 0.449 30.154 29.700 0.008 0.000 0.982 7 E HN 0.333 nan 8.360 nan 0.000 0.424 8 T N 5.890 120.448 114.554 0.007 0.000 2.867 8 T HA 0.108 4.457 4.350 -0.001 0.000 0.297 8 T C -2.197 172.511 174.700 0.012 0.000 0.989 8 T CA -0.823 61.281 62.100 0.007 0.000 1.159 8 T CB 0.422 69.293 68.868 0.006 0.000 0.928 8 T HN 0.414 nan 8.240 nan 0.000 0.538 9 P HA 0.163 nan 4.420 nan 0.000 0.268 9 P C -0.190 177.122 177.300 0.019 0.000 1.205 9 P CA -0.250 62.855 63.100 0.009 0.000 0.771 9 P CB 0.502 32.203 31.700 0.002 0.000 0.858 10 S N 2.309 118.025 115.700 0.027 0.000 2.592 10 S HA 0.210 4.680 4.470 -0.001 0.000 0.271 10 S C -0.494 174.126 174.600 0.034 0.000 1.326 10 S CA -0.371 57.860 58.200 0.051 0.000 1.024 10 S CB -0.058 63.181 63.200 0.066 0.000 0.921 10 S HN 0.283 nan 8.310 nan 0.000 0.527 11 Q N 1.424 121.251 119.800 0.045 0.000 2.421 11 Q HA 0.277 4.616 4.340 -0.001 0.000 0.280 11 Q C -0.287 175.736 176.000 0.040 0.000 1.085 11 Q CA -0.615 55.203 55.803 0.025 0.000 0.807 11 Q CB 1.651 30.396 28.738 0.010 0.000 1.405 11 Q HN 0.792 nan 8.270 nan 0.000 0.419 12 T N -0.131 114.435 114.554 0.020 0.000 2.906 12 T HA 0.149 4.498 4.350 -0.001 0.000 0.320 12 T C 1.174 175.891 174.700 0.027 0.000 1.088 12 T CA 0.787 62.904 62.100 0.028 0.000 1.120 12 T CB 0.524 69.389 68.868 -0.005 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 3.010 125.859 122.820 0.049 0.000 2.014 13 A HA 0.481 4.800 4.320 -0.001 0.000 0.218 13 A C 1.468 179.005 177.584 -0.079 0.000 1.163 13 A CA 1.076 53.102 52.037 -0.019 0.000 0.652 13 A CB -1.389 17.613 19.000 0.004 0.000 0.808 13 A HN 2.028 nan 8.150 nan 0.000 0.449 14 G N -1.563 107.190 108.800 -0.078 0.000 2.756 14 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.678 14 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.678 14 G C -1.454 173.304 174.900 -0.237 0.000 1.349 14 G CA -0.169 44.844 45.100 -0.144 0.000 0.847 14 G HN 0.175 nan 8.290 nan 0.000 0.548 15 P HA 0.042 nan 4.420 nan 0.000 0.224 15 P C 0.773 177.729 177.300 -0.573 0.000 1.157 15 P CA 1.372 64.135 63.100 -0.562 0.000 0.799 15 P CB 0.015 31.233 31.700 -0.802 0.000 0.809 16 Y N -1.017 119.213 120.300 -0.117 0.000 2.532 16 Y HA 0.157 4.707 4.550 -0.001 0.000 0.283 16 Y C 2.226 178.035 175.900 -0.152 0.000 1.181 16 Y CA -0.869 57.172 58.100 -0.098 0.000 1.256 16 Y CB -1.285 37.139 38.460 -0.060 0.000 1.112 16 Y HN -0.226 nan 8.280 nan 0.000 0.521 17 V N 0.209 120.001 119.914 -0.204 0.000 2.453 17 V HA -0.379 3.740 4.120 -0.001 0.000 0.252 17 V C 1.872 177.806 176.094 -0.267 0.000 1.068 17 V CA 2.359 64.477 62.300 -0.304 0.000 1.070 17 V CB -0.300 31.268 31.823 -0.426 0.000 0.664 17 V HN 0.588 nan 8.190 nan 0.000 0.461 18 H N 0.345 119.442 119.070 0.045 0.000 2.387 18 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 18 H C 2.297 177.643 175.328 0.028 0.000 1.099 18 H CA 2.189 58.290 56.048 0.088 0.000 1.315 18 H CB -0.345 29.570 29.762 0.255 0.000 1.380 18 H HN 0.648 nan 8.280 nan 0.000 0.513 19 I N -0.986 119.663 120.570 0.133 0.000 2.454 19 I HA -0.099 4.070 4.170 -0.001 0.000 0.254 19 I C 2.208 178.325 176.117 0.000 0.000 1.156 19 I CA 1.901 63.237 61.300 0.060 0.000 1.433 19 I CB -0.348 37.678 38.000 0.043 0.000 1.082 19 I HN 0.226 nan 8.210 nan 0.000 0.432 20 G N 1.524 110.297 108.800 -0.044 0.000 2.510 20 G HA2 0.202 4.161 3.960 -0.001 0.000 0.212 20 G HA3 0.202 4.161 3.960 -0.001 0.000 0.212 20 G C 1.456 176.300 174.900 -0.093 0.000 1.151 20 G CA 0.122 45.174 45.100 -0.081 0.000 0.817 20 G HN 0.412 nan 8.290 nan 0.000 0.534 21 L N -0.155 120.983 121.223 -0.142 0.000 2.906 21 L HA 0.569 4.909 4.340 -0.001 0.000 0.255 21 L C 0.656 177.605 176.870 0.132 0.000 1.166 21 L CA 0.119 54.898 54.840 -0.101 0.000 0.977 21 L CB 0.853 42.546 42.059 -0.609 0.000 1.313 21 L HN 0.206 nan 8.230 nan 0.000 0.549 22 A N -0.139 122.740 122.820 0.098 0.000 3.306 22 A HA 0.369 4.689 4.320 -0.001 0.000 0.236 22 A C 0.445 177.983 177.584 -0.077 0.000 1.182 22 A CA -0.376 51.688 52.037 0.045 0.000 1.024 22 A CB -0.178 19.061 19.000 0.398 0.000 1.384 22 A HN 0.074 nan 8.150 nan 0.000 0.751 23 L N 0.415 121.575 121.223 -0.105 0.000 1.997 23 L HA -0.227 4.113 4.340 -0.001 0.000 0.216 23 L C 2.359 179.151 176.870 -0.130 0.000 1.074 23 L CA 2.645 57.434 54.840 -0.085 0.000 0.763 23 L CB -0.806 41.213 42.059 -0.066 0.000 0.890 23 L HN 0.808 nan 8.230 nan 0.000 0.434 24 E N -0.488 119.561 120.200 -0.253 0.000 2.035 24 E HA -0.321 4.028 4.350 -0.001 0.000 0.204 24 E C 2.249 178.729 176.600 -0.200 0.000 1.025 24 E CA 1.721 57.970 56.400 -0.252 0.000 0.835 24 E CB -0.276 29.175 29.700 -0.415 0.000 0.764 24 E HN 0.434 nan 8.360 nan 0.000 0.457 25 A N 0.895 123.548 122.820 -0.278 0.000 1.903 25 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 25 A C 2.433 179.969 177.584 -0.081 0.000 1.191 25 A CA 2.492 54.359 52.037 -0.284 0.000 0.638 25 A CB -1.211 17.527 19.000 -0.437 0.000 0.823 25 A HN 0.467 nan 8.150 nan 0.000 0.451 26 A N -1.837 121.018 122.820 0.059 0.000 2.084 26 A HA 0.266 4.586 4.320 -0.001 0.000 0.221 26 A C 2.065 179.726 177.584 0.129 0.000 1.161 26 A CA 1.749 53.904 52.037 0.197 0.000 0.653 26 A CB -1.188 17.904 19.000 0.153 0.000 0.802 26 A HN 2.224 nan 8.150 nan 0.000 0.457 27 G N -1.364 107.460 108.800 0.040 0.000 2.165 27 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.226 27 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.226 27 G C -0.426 174.478 174.900 0.006 0.000 1.035 27 G CA 0.139 45.251 45.100 0.020 0.000 0.744 27 G HN 0.521 nan 8.290 nan 0.000 0.501 28 N N 0.510 119.204 118.700 -0.009 0.000 2.292 28 N HA 0.630 5.369 4.740 -0.001 0.000 0.303 28 N C -2.415 173.075 175.510 -0.033 0.000 1.140 28 N CA -1.607 51.434 53.050 -0.015 0.000 0.788 28 N CB 2.106 40.588 38.487 -0.008 0.000 1.361 28 N HN 0.051 nan 8.380 nan 0.000 0.489 29 P HA 0.009 nan 4.420 nan 0.000 0.265 29 P C -0.092 177.186 177.300 -0.036 0.000 1.187 29 P CA 0.133 63.215 63.100 -0.029 0.000 0.766 29 P CB 0.216 31.904 31.700 -0.020 0.000 0.820 30 T N 1.107 115.636 114.554 -0.042 0.000 0.000 30 T HA 0.610 4.960 4.350 -0.001 0.000 0.000 30 T C 0.442 175.130 174.700 -0.020 0.000 0.000 30 T CA -0.849 61.225 62.100 -0.042 0.000 0.000 30 T CB 1.266 70.093 68.868 -0.068 0.000 0.000 30 T HN 0.272 nan 8.240 nan 0.000 0.000 31 R N -0.280 120.215 120.500 -0.008 0.000 2.705 31 R HA 0.420 4.759 4.340 -0.001 0.000 0.246 31 R C 0.922 177.231 176.300 0.015 0.000 1.142 31 R CA -0.855 55.248 56.100 0.005 0.000 1.114 31 R CB 0.328 30.634 30.300 0.010 0.000 1.256 31 R HN 0.586 nan 8.270 nan 0.000 0.536 32 D N 1.031 121.444 120.400 0.021 0.000 2.137 32 D HA -0.174 4.466 4.640 -0.001 0.000 0.189 32 D C -0.031 176.296 176.300 0.046 0.000 0.998 32 D CA 1.769 55.786 54.000 0.029 0.000 0.839 32 D CB 0.150 40.967 40.800 0.029 0.000 0.962 32 D HN 0.351 nan 8.370 nan 0.000 0.446 33 Q N 0.463 120.298 119.800 0.058 0.000 2.293 33 Q HA 0.337 4.677 4.340 -0.001 0.000 0.261 33 Q C -0.587 175.474 176.000 0.102 0.000 0.960 33 Q CA -0.422 55.435 55.803 0.091 0.000 0.882 33 Q CB 1.973 30.774 28.738 0.104 0.000 1.275 33 Q HN 0.021 nan 8.270 nan 0.000 0.445 34 E N 2.481 122.764 120.200 0.138 0.000 2.314 34 E HA 0.401 4.750 4.350 -0.001 0.000 0.272 34 E C -0.872 175.885 176.600 0.262 0.000 0.884 34 E CA -0.645 55.848 56.400 0.156 0.000 0.753 34 E CB 2.260 32.017 29.700 0.095 0.000 1.213 34 E HN 0.546 nan 8.360 nan 0.000 0.432 35 I N 2.407 123.145 120.570 0.280 0.000 2.312 35 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 35 I C 0.197 176.600 176.117 0.476 0.000 1.031 35 I CA -0.299 61.202 61.300 0.335 0.000 1.293 35 I CB 0.795 38.908 38.000 0.189 0.000 1.403 35 I HN 0.278 nan 8.210 nan 0.000 0.484 36 W N 5.997 127.382 121.300 0.142 0.000 3.429 36 W HA 0.174 4.834 4.660 -0.001 0.000 0.355 36 W C 0.270 176.830 176.519 0.067 0.000 1.131 36 W CA -0.566 56.838 57.345 0.098 0.000 1.031 36 W CB 1.392 30.916 29.460 0.107 0.000 1.534 36 W HN 0.543 nan 8.180 nan 0.000 0.605 37 N N 1.768 120.025 118.700 -0.738 0.000 2.434 37 N HA -0.045 4.694 4.740 -0.001 0.000 0.196 37 N C -0.101 175.368 175.510 -0.068 0.000 1.183 37 N CA 0.194 52.945 53.050 -0.498 0.000 0.849 37 N CB -0.264 37.788 38.487 -0.726 0.000 0.992 37 N HN 0.243 nan 8.380 nan 0.000 0.460 38 R N 0.502 121.046 120.500 0.075 0.000 2.346 38 R HA 0.271 4.610 4.340 -0.001 0.000 0.309 38 R C 0.091 176.434 176.300 0.072 0.000 1.119 38 R CA -0.438 55.750 56.100 0.147 0.000 1.112 38 R CB 0.209 30.600 30.300 0.152 0.000 1.132 38 R HN -0.023 nan 8.270 nan 0.000 0.538 39 L N 2.491 123.733 121.223 0.032 0.000 2.179 39 L HA 0.263 4.602 4.340 -0.001 0.000 0.208 39 L C 0.777 177.608 176.870 -0.065 0.000 1.096 39 L CA 1.183 55.971 54.840 -0.087 0.000 0.779 39 L CB -0.113 41.850 42.059 -0.159 0.000 0.922 39 L HN 0.600 nan 8.230 nan 0.000 0.443 40 A N -0.805 122.073 122.820 0.097 0.000 2.365 40 A HA 0.588 4.907 4.320 -0.001 0.000 0.318 40 A C -0.372 177.298 177.584 0.143 0.000 1.091 40 A CA -0.666 51.471 52.037 0.166 0.000 0.763 40 A CB 0.848 19.923 19.000 0.126 0.000 1.248 40 A HN 0.023 nan 8.150 nan 0.000 0.442 41 K N 2.367 122.856 120.400 0.148 0.000 2.143 41 K HA 0.316 4.636 4.320 -0.001 0.000 0.272 41 K C -1.913 174.815 176.600 0.213 0.000 1.001 41 K CA -1.755 54.612 56.287 0.134 0.000 0.915 41 K CB 1.188 33.741 32.500 0.089 0.000 1.047 41 K HN 0.293 nan 8.250 nan 0.000 0.458 42 P HA -0.261 nan 4.420 nan 0.000 0.219 42 P C 0.280 177.617 177.300 0.062 0.000 1.153 42 P CA 1.518 64.672 63.100 0.090 0.000 0.865 42 P CB 0.074 31.781 31.700 0.012 0.000 0.788 43 D N -1.642 118.811 120.400 0.088 0.000 2.538 43 D HA 0.160 4.799 4.640 -0.001 0.000 0.234 43 D C 0.018 176.383 176.300 0.109 0.000 1.191 43 D CA -0.280 53.757 54.000 0.061 0.000 0.828 43 D CB -0.250 40.569 40.800 0.032 0.000 0.981 43 D HN 0.023 nan 8.370 nan 0.000 0.490 44 A N 1.774 124.730 122.820 0.227 0.000 2.312 44 A HA 0.560 4.880 4.320 -0.001 0.000 0.326 44 A C -2.368 175.332 177.584 0.194 0.000 1.172 44 A CA -1.456 50.677 52.037 0.160 0.000 0.821 44 A CB 0.914 19.989 19.000 0.125 0.000 1.166 44 A HN 0.070 nan 8.150 nan 0.000 0.493 45 P HA 0.402 nan 4.420 nan 0.000 0.269 45 P C 0.500 177.760 177.300 -0.067 0.000 1.215 45 P CA 1.282 64.379 63.100 -0.004 0.000 0.780 45 P CB 0.655 32.312 31.700 -0.071 0.000 0.898 46 G N 0.639 109.416 108.800 -0.038 0.000 2.603 46 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.686 46 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.686 46 G C -1.005 173.924 174.900 0.048 0.000 1.286 46 G CA -0.675 44.371 45.100 -0.090 0.000 0.871 46 G HN 0.706 nan 8.290 nan 0.000 0.568 47 E N 0.562 120.751 120.200 -0.017 0.000 2.070 47 E HA 0.241 4.590 4.350 -0.001 0.000 0.282 47 E C 0.420 177.074 176.600 0.090 0.000 1.104 47 E CA -0.440 55.995 56.400 0.057 0.000 0.876 47 E CB -0.054 29.635 29.700 -0.017 0.000 1.055 47 E HN 0.493 nan 8.360 nan 0.000 0.401 48 H N 5.238 124.299 119.070 -0.016 0.000 2.764 48 H HA 0.209 4.765 4.556 -0.001 0.000 0.341 48 H C 0.489 175.852 175.328 0.057 0.000 1.072 48 H CA 0.065 56.129 56.048 0.026 0.000 1.444 48 H CB 0.659 30.445 29.762 0.040 0.000 1.458 48 H HN 0.497 nan 8.280 nan 0.000 0.572 49 I N 0.441 121.112 120.570 0.169 0.000 3.095 49 I HA 0.401 4.570 4.170 -0.001 0.000 0.310 49 I C -1.649 174.580 176.117 0.187 0.000 1.196 49 I CA -1.395 60.021 61.300 0.193 0.000 0.985 49 I CB 2.462 40.612 38.000 0.251 0.000 1.250 49 I HN 0.265 nan 8.210 nan 0.000 0.446 50 L N 4.035 125.367 121.223 0.182 0.000 2.333 50 L HA 0.662 5.001 4.340 -0.001 0.000 0.280 50 L C -1.558 175.388 176.870 0.127 0.000 1.004 50 L CA -0.431 54.473 54.840 0.107 0.000 0.820 50 L CB 1.455 43.567 42.059 0.090 0.000 1.247 50 L HN 0.645 nan 8.230 nan 0.000 0.416 51 L N 6.422 127.693 121.223 0.080 0.000 2.334 51 L HA 0.702 5.041 4.340 -0.001 0.000 0.276 51 L C -0.819 176.007 176.870 -0.073 0.000 1.014 51 L CA -0.862 54.057 54.840 0.131 0.000 0.815 51 L CB 1.852 44.069 42.059 0.263 0.000 1.268 51 L HN 0.612 nan 8.230 nan 0.000 0.428 52 L N 0.664 121.711 121.223 -0.294 0.000 2.568 52 L HA 1.051 5.391 4.340 -0.001 0.000 0.257 52 L C -0.729 175.541 176.870 -0.999 0.000 1.024 52 L CA -0.372 54.016 54.840 -0.753 0.000 0.854 52 L CB 1.267 43.093 42.059 -0.389 0.000 1.460 52 L HN 0.659 nan 8.230 nan 0.000 0.409 53 G N 0.591 108.545 108.800 -1.410 0.000 2.328 53 G HA2 0.466 4.426 3.960 -0.001 0.000 0.295 53 G HA3 0.466 4.426 3.960 -0.001 0.000 0.295 53 G C -2.083 172.374 174.900 -0.738 0.000 1.413 53 G CA -0.602 43.989 45.100 -0.849 0.000 0.817 53 G HN 0.819 nan 8.290 nan 0.000 0.546 54 Q N -1.459 118.208 119.800 -0.222 0.000 2.445 54 Q HA 0.764 5.104 4.340 -0.001 0.000 0.281 54 Q C -1.015 174.973 176.000 -0.018 0.000 1.101 54 Q CA -1.114 54.611 55.803 -0.129 0.000 0.833 54 Q CB 3.040 31.643 28.738 -0.225 0.000 1.416 54 Q HN 0.448 nan 8.270 nan 0.000 0.451 55 V N 0.876 120.704 119.914 -0.143 0.000 2.588 55 V HA 0.465 4.584 4.120 -0.001 0.000 0.304 55 V C -1.454 174.438 176.094 -0.337 0.000 1.042 55 V CA -0.864 61.399 62.300 -0.060 0.000 0.877 55 V CB 1.046 32.927 31.823 0.096 0.000 0.996 55 V HN 0.612 nan 8.190 nan 0.000 0.425 56 Y N 1.748 122.092 120.300 0.073 0.000 2.468 56 Y HA 0.597 5.146 4.550 -0.001 0.000 0.342 56 Y C 0.297 176.225 175.900 0.047 0.000 1.021 56 Y CA -1.000 57.133 58.100 0.053 0.000 1.079 56 Y CB 1.579 40.047 38.460 0.014 0.000 1.226 56 Y HN 0.859 nan 8.280 nan 0.000 0.460 57 D N -0.389 120.115 120.400 0.174 0.000 2.466 57 D HA 0.239 4.879 4.640 -0.001 0.000 0.262 57 D C 1.392 177.734 176.300 0.069 0.000 1.177 57 D CA -0.502 53.559 54.000 0.102 0.000 1.035 57 D CB 0.477 41.328 40.800 0.084 0.000 1.105 57 D HN 0.658 nan 8.370 nan 0.000 0.551 58 G N -0.903 107.916 108.800 0.031 0.000 2.498 58 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 58 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 58 G C 0.948 175.815 174.900 -0.055 0.000 1.119 58 G CA 0.248 45.348 45.100 -0.001 0.000 0.766 58 G HN 0.455 nan 8.290 nan 0.000 0.552 59 N N 0.221 118.853 118.700 -0.113 0.000 2.336 59 N HA 0.111 4.851 4.740 -0.001 0.000 0.189 59 N C 1.690 176.928 175.510 -0.452 0.000 1.113 59 N CA 0.866 53.745 53.050 -0.284 0.000 0.858 59 N CB 0.501 38.776 38.487 -0.354 0.000 0.970 59 N HN 0.384 nan 8.380 nan 0.000 0.471 60 G N 0.443 109.104 108.800 -0.232 0.000 2.157 60 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.239 60 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.239 60 G C -0.338 174.631 174.900 0.114 0.000 0.982 60 G CA -0.115 44.931 45.100 -0.090 0.000 0.650 60 G HN 0.539 nan 8.290 nan 0.000 0.527 61 H N -0.408 118.787 119.070 0.209 0.000 2.481 61 H HA 0.595 5.150 4.556 -0.001 0.000 0.339 61 H C 0.981 176.379 175.328 0.116 0.000 1.131 61 H CA -0.986 55.161 56.048 0.165 0.000 1.301 61 H CB 1.124 30.938 29.762 0.088 0.000 1.476 61 H HN 0.165 nan 8.280 nan 0.000 0.529 62 L N 2.570 123.882 121.223 0.148 0.000 2.456 62 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 62 L C -0.220 176.657 176.870 0.011 0.000 1.189 62 L CA -0.353 54.432 54.840 -0.090 0.000 0.846 62 L CB 0.529 42.533 42.059 -0.091 0.000 1.111 62 L HN 0.386 nan 8.230 nan 0.000 0.475 63 V N 5.037 124.940 119.914 -0.019 0.000 2.334 63 V HA 0.202 4.322 4.120 -0.001 0.000 0.267 63 V C 0.999 177.156 176.094 0.104 0.000 1.040 63 V CA -0.232 62.103 62.300 0.057 0.000 0.866 63 V CB 0.850 32.709 31.823 0.061 0.000 1.019 63 V HN 0.704 nan 8.190 nan 0.000 0.468 64 R N 2.208 122.793 120.500 0.143 0.000 2.334 64 R HA 0.091 4.431 4.340 -0.001 0.000 0.220 64 R C 0.196 176.742 176.300 0.409 0.000 0.917 64 R CA 0.319 56.567 56.100 0.247 0.000 1.073 64 R CB 0.238 30.683 30.300 0.243 0.000 1.056 64 R HN 0.853 nan 8.270 nan 0.000 0.506 65 D N -0.823 119.766 120.400 0.314 0.000 2.571 65 D HA -0.018 4.622 4.640 -0.001 0.000 0.239 65 D C -0.038 176.456 176.300 0.322 0.000 1.267 65 D CA -0.359 53.873 54.000 0.386 0.000 0.823 65 D CB 0.118 40.994 40.800 0.127 0.000 1.056 65 D HN -0.075 nan 8.370 nan 0.000 0.494 66 S N -0.098 115.794 115.700 0.321 0.000 2.584 66 S HA 0.585 5.055 4.470 -0.001 0.000 0.273 66 S C -0.383 174.458 174.600 0.401 0.000 1.311 66 S CA -0.912 57.460 58.200 0.287 0.000 1.034 66 S CB 1.022 64.340 63.200 0.197 0.000 0.939 66 S HN 0.252 nan 8.310 nan 0.000 0.513 67 F N 2.036 122.102 119.950 0.193 0.000 2.529 67 F HA 0.744 5.271 4.527 -0.001 0.000 0.320 67 F C -1.830 174.070 175.800 0.167 0.000 1.118 67 F CA -1.151 56.961 58.000 0.187 0.000 0.915 67 F CB 1.041 40.124 39.000 0.138 0.000 1.161 67 F HN 0.545 nan 8.300 nan 0.000 0.445 68 L N 4.754 125.605 121.223 -0.619 0.000 2.341 68 L HA 0.586 4.925 4.340 -0.001 0.000 0.267 68 L C -0.949 175.450 176.870 -0.785 0.000 1.009 68 L CA -0.580 53.931 54.840 -0.547 0.000 0.819 68 L CB 2.237 43.932 42.059 -0.607 0.000 1.323 68 L HN 0.571 nan 8.230 nan 0.000 0.425 69 E N 1.147 121.107 120.200 -0.401 0.000 2.248 69 E HA 0.699 5.048 4.350 -0.001 0.000 0.267 69 E C -1.387 175.091 176.600 -0.203 0.000 0.877 69 E CA -0.844 55.357 56.400 -0.333 0.000 0.759 69 E CB 3.079 32.791 29.700 0.020 0.000 1.182 69 E HN 0.397 nan 8.360 nan 0.000 0.418 70 V N -0.745 118.974 119.914 -0.325 0.000 2.914 70 V HA 0.671 4.791 4.120 -0.001 0.000 0.314 70 V C -1.065 175.117 176.094 0.146 0.000 1.084 70 V CA -0.879 61.364 62.300 -0.095 0.000 0.963 70 V CB 2.412 34.121 31.823 -0.190 0.000 1.025 70 V HN 0.842 nan 8.190 nan 0.000 0.432 71 W N 5.044 126.378 121.300 0.056 0.000 3.036 71 W HA 0.623 5.283 4.660 -0.000 0.000 0.337 71 W C -1.412 175.266 176.519 0.265 0.000 1.055 71 W CA -0.406 57.061 57.345 0.203 0.000 1.248 71 W CB 2.041 31.639 29.460 0.230 0.000 1.335 71 W HN 1.043 nan 8.180 nan 0.000 0.446 72 Q N 3.713 123.424 119.800 -0.149 0.000 2.553 72 Q HA 0.825 5.165 4.340 -0.001 0.000 0.293 72 Q C -1.337 174.356 176.000 -0.511 0.000 1.038 72 Q CA -0.990 54.703 55.803 -0.183 0.000 0.777 72 Q CB 2.122 30.802 28.738 -0.098 0.000 1.487 72 Q HN 0.343 nan 8.270 nan 0.000 0.426 73 A N 1.076 123.385 122.820 -0.852 0.000 2.286 73 A HA 0.460 4.779 4.320 -0.001 0.000 0.286 73 A C -0.325 176.971 177.584 -0.481 0.000 1.097 73 A CA -0.077 51.354 52.037 -1.010 0.000 0.821 73 A CB 0.145 18.530 19.000 -1.024 0.000 1.076 73 A HN 0.875 nan 8.150 nan 0.000 0.490 74 D N 0.719 120.831 120.400 -0.480 0.000 2.249 74 D HA 0.326 4.966 4.640 -0.001 0.000 0.269 74 D C 1.182 177.089 176.300 -0.656 0.000 1.220 74 D CA 0.382 53.803 54.000 -0.966 0.000 1.016 74 D CB -0.158 40.084 40.800 -0.930 0.000 1.133 74 D HN 0.429 nan 8.370 nan 0.000 0.533 75 A N -1.054 121.401 122.820 -0.609 0.000 2.016 75 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 75 A C 1.691 179.098 177.584 -0.295 0.000 1.162 75 A CA 0.623 52.421 52.037 -0.399 0.000 0.662 75 A CB -0.632 18.162 19.000 -0.343 0.000 0.812 75 A HN 0.487 nan 8.150 nan 0.000 0.450 76 N N -0.174 118.360 118.700 -0.276 0.000 2.461 76 N HA 0.082 4.822 4.740 -0.001 0.000 0.188 76 N C 1.034 176.427 175.510 -0.196 0.000 1.134 76 N CA 0.972 53.905 53.050 -0.195 0.000 0.878 76 N CB 0.209 38.605 38.487 -0.152 0.000 0.972 76 N HN 0.622 nan 8.380 nan 0.000 0.456 77 G N 0.925 109.565 108.800 -0.266 0.000 2.147 77 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 77 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 77 G C -0.256 174.466 174.900 -0.297 0.000 1.005 77 G CA -0.024 44.906 45.100 -0.284 0.000 0.713 77 G HN 0.409 nan 8.290 nan 0.000 0.515 78 E N -1.001 119.021 120.200 -0.297 0.000 2.212 78 E HA 0.536 4.885 4.350 -0.001 0.000 0.268 78 E C -0.919 175.523 176.600 -0.264 0.000 0.902 78 E CA -1.013 55.262 56.400 -0.209 0.000 0.779 78 E CB 1.233 30.883 29.700 -0.084 0.000 1.172 78 E HN 0.213 nan 8.360 nan 0.000 0.409 79 Y N 1.842 122.104 120.300 -0.064 0.000 2.404 79 Y HA 0.069 4.618 4.550 -0.001 0.000 0.344 79 Y C 0.223 176.133 175.900 0.017 0.000 0.995 79 Y CA -0.473 57.556 58.100 -0.119 0.000 1.201 79 Y CB 0.830 39.239 38.460 -0.085 0.000 1.151 79 Y HN 0.177 nan 8.280 nan 0.000 0.517 80 Q N 4.253 124.151 119.800 0.163 0.000 2.441 80 Q HA 0.056 4.396 4.340 -0.001 0.000 0.234 80 Q C 0.361 176.541 176.000 0.301 0.000 1.078 80 Q CA -0.158 55.764 55.803 0.197 0.000 0.907 80 Q CB 0.592 29.439 28.738 0.181 0.000 1.269 80 Q HN 0.802 nan 8.270 nan 0.000 0.502 81 D N 0.367 120.988 120.400 0.367 0.000 2.289 81 D HA -0.043 4.596 4.640 -0.001 0.000 0.207 81 D C 0.211 176.685 176.300 0.289 0.000 0.966 81 D CA 0.031 54.304 54.000 0.454 0.000 0.868 81 D CB 0.265 41.297 40.800 0.387 0.000 0.943 81 D HN 0.285 nan 8.370 nan 0.000 0.514 82 A N 0.837 123.781 122.820 0.207 0.000 2.544 82 A HA 0.163 4.483 4.320 -0.001 0.000 0.301 82 A C -0.867 176.811 177.584 0.156 0.000 1.368 82 A CA -0.463 51.665 52.037 0.152 0.000 1.045 82 A CB -1.037 18.024 19.000 0.102 0.000 1.129 82 A HN 0.273 nan 8.150 nan 0.000 0.540 83 Y N 3.872 124.227 120.300 0.091 0.000 2.480 83 Y HA 0.322 4.872 4.550 -0.001 0.000 0.341 83 Y C 0.171 176.114 175.900 0.071 0.000 1.031 83 Y CA 0.512 58.668 58.100 0.094 0.000 1.295 83 Y CB 0.292 38.811 38.460 0.099 0.000 1.162 83 Y HN 0.719 nan 8.280 nan 0.000 0.523 84 N N 5.608 124.067 118.700 -0.403 0.000 2.324 84 N HA 0.171 4.911 4.740 -0.001 0.000 0.285 84 N C -0.015 175.299 175.510 -0.328 0.000 1.076 84 N CA -0.504 52.414 53.050 -0.220 0.000 0.864 84 N CB 1.459 39.905 38.487 -0.070 0.000 1.632 84 N HN 0.786 nan 8.380 nan 0.000 0.478 85 L N 1.811 122.935 121.223 -0.164 0.000 2.201 85 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 85 L C 1.593 178.425 176.870 -0.062 0.000 1.105 85 L CA 1.176 55.959 54.840 -0.094 0.000 0.775 85 L CB -0.059 42.012 42.059 0.020 0.000 0.913 85 L HN 0.624 nan 8.230 nan 0.000 0.440 86 E N -0.158 120.015 120.200 -0.046 0.000 2.150 86 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 86 E C 0.447 177.032 176.600 -0.025 0.000 0.985 86 E CA 0.013 56.401 56.400 -0.020 0.000 0.814 86 E CB 0.005 29.701 29.700 -0.008 0.000 0.752 86 E HN 0.446 nan 8.360 nan 0.000 0.466 87 N N 0.327 118.992 118.700 -0.057 0.000 2.329 87 N HA -0.069 4.671 4.740 -0.001 0.000 0.237 87 N C 0.468 175.974 175.510 -0.006 0.000 1.258 87 N CA 0.504 53.532 53.050 -0.036 0.000 0.866 87 N CB 0.558 38.997 38.487 -0.079 0.000 1.102 87 N HN 0.078 nan 8.380 nan 0.000 0.440 88 A N 0.680 123.527 122.820 0.045 0.000 2.021 88 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 88 A C 0.272 177.947 177.584 0.152 0.000 1.163 88 A CA 0.787 52.875 52.037 0.085 0.000 0.676 88 A CB -0.160 18.894 19.000 0.089 0.000 0.818 88 A HN 0.580 nan 8.150 nan 0.000 0.453 89 F N -0.128 119.793 119.950 -0.048 0.000 2.588 89 F HA 0.520 5.046 4.527 -0.001 0.000 0.314 89 F C -1.689 174.075 175.800 -0.060 0.000 1.134 89 F CA -1.203 56.759 58.000 -0.063 0.000 0.961 89 F CB 1.367 40.313 39.000 -0.089 0.000 1.239 89 F HN -0.073 nan 8.300 nan 0.000 0.448 90 N N 3.419 121.568 118.700 -0.919 0.000 2.321 90 N HA 0.216 4.955 4.740 -0.001 0.000 0.299 90 N C -0.109 174.791 175.510 -1.017 0.000 1.048 90 N CA -0.405 52.249 53.050 -0.660 0.000 0.836 90 N CB 2.191 40.449 38.487 -0.382 0.000 1.269 90 N HN 0.620 nan 8.380 nan 0.000 0.486 91 S N 0.702 116.110 115.700 -0.487 0.000 2.481 91 S HA 0.060 4.529 4.470 -0.001 0.000 0.231 91 S C 0.197 174.846 174.600 0.082 0.000 0.996 91 S CA 0.491 58.483 58.200 -0.345 0.000 0.942 91 S CB -0.096 62.846 63.200 -0.430 0.000 0.768 91 S HN 0.495 nan 8.310 nan 0.000 0.520 92 F N 0.766 120.867 119.950 0.252 0.000 2.480 92 F HA 0.684 5.211 4.527 -0.001 0.000 0.329 92 F C 0.303 176.232 175.800 0.215 0.000 1.091 92 F CA -0.455 57.775 58.000 0.384 0.000 0.972 92 F CB 1.394 40.638 39.000 0.407 0.000 1.150 92 F HN -0.003 nan 8.300 nan 0.000 0.467 93 G N 4.416 112.658 108.800 -0.930 0.000 2.660 93 G HA2 0.624 4.584 3.960 -0.001 0.000 0.290 93 G HA3 0.624 4.584 3.960 -0.001 0.000 0.290 93 G C -1.981 172.403 174.900 -0.859 0.000 1.432 93 G CA -1.112 43.609 45.100 -0.631 0.000 0.807 93 G HN 0.642 nan 8.290 nan 0.000 0.485 94 R N -0.501 119.683 120.500 -0.527 0.000 2.673 94 R HA 0.800 5.139 4.340 -0.001 0.000 0.281 94 R C -1.249 174.559 176.300 -0.818 0.000 0.991 94 R CA -0.745 55.038 56.100 -0.529 0.000 0.896 94 R CB 2.430 32.691 30.300 -0.064 0.000 1.201 94 R HN 0.602 nan 8.270 nan 0.000 0.457 95 T N -0.177 113.890 114.554 -0.812 0.000 2.816 95 T HA 0.821 5.171 4.350 -0.001 0.000 0.299 95 T C -1.730 172.777 174.700 -0.321 0.000 1.230 95 T CA -0.380 61.200 62.100 -0.867 0.000 1.007 95 T CB 1.962 70.487 68.868 -0.572 0.000 1.289 95 T HN 0.738 nan 8.240 nan 0.000 0.508 96 A N 1.009 123.852 122.820 0.039 0.000 2.609 96 A HA 0.810 5.130 4.320 -0.001 0.000 0.291 96 A C -0.268 177.496 177.584 0.299 0.000 1.096 96 A CA -0.502 51.722 52.037 0.312 0.000 0.684 96 A CB 1.202 20.562 19.000 0.599 0.000 1.282 96 A HN 1.081 nan 8.150 nan 0.000 0.412 97 T N -0.421 114.318 114.554 0.309 0.000 2.875 97 T HA 0.583 4.932 4.350 -0.001 0.000 0.284 97 T C 0.497 175.253 174.700 0.093 0.000 0.995 97 T CA 0.267 62.518 62.100 0.251 0.000 1.060 97 T CB 0.728 69.768 68.868 0.288 0.000 0.967 97 T HN 1.553 nan 8.240 nan 0.000 0.476 98 T N 0.736 115.302 114.554 0.020 0.000 2.932 98 T HA 0.161 4.511 4.350 -0.001 0.000 0.312 98 T C 0.473 175.172 174.700 -0.002 0.000 1.071 98 T CA -0.569 61.457 62.100 -0.123 0.000 1.128 98 T CB -0.101 68.737 68.868 -0.051 0.000 0.984 98 T HN 0.441 nan 8.240 nan 0.000 0.549 99 F N 0.943 120.924 119.950 0.052 0.000 2.802 99 F HA 0.149 4.675 4.527 -0.001 0.000 0.300 99 F C 1.442 177.268 175.800 0.043 0.000 1.168 99 F CA -0.823 57.210 58.000 0.056 0.000 1.433 99 F CB -0.858 38.178 39.000 0.059 0.000 1.115 99 F HN 0.619 nan 8.300 nan 0.000 0.582 100 D N 0.307 120.792 120.400 0.142 0.000 2.929 100 D HA 0.190 4.829 4.640 -0.001 0.000 0.246 100 D C 2.120 178.462 176.300 0.071 0.000 1.237 100 D CA 0.372 54.428 54.000 0.093 0.000 1.171 100 D CB -0.826 40.009 40.800 0.059 0.000 0.933 100 D HN -0.014 nan 8.370 nan 0.000 0.216 101 A N 0.040 122.886 122.820 0.043 0.000 2.084 101 A HA 0.162 4.481 4.320 -0.001 0.000 0.221 101 A C 1.742 179.339 177.584 0.022 0.000 1.161 101 A CA 2.053 54.106 52.037 0.028 0.000 0.653 101 A CB -1.426 17.582 19.000 0.014 0.000 0.802 101 A HN 0.968 nan 8.150 nan 0.000 0.457 102 G N -0.585 108.237 108.800 0.037 0.000 2.351 102 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.297 102 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.297 102 G C -0.225 174.685 174.900 0.017 0.000 1.054 102 G CA 0.658 45.787 45.100 0.049 0.000 1.123 102 G HN 0.883 nan 8.290 nan 0.000 0.512 103 E N -0.151 120.050 120.200 0.001 0.000 2.256 103 E HA 0.703 5.053 4.350 -0.001 0.000 0.267 103 E C 0.612 177.211 176.600 -0.002 0.000 0.892 103 E CA -1.448 54.898 56.400 -0.091 0.000 0.775 103 E CB 1.419 31.040 29.700 -0.133 0.000 1.207 103 E HN 0.462 nan 8.360 nan 0.000 0.420 104 W N 2.023 123.322 121.300 -0.003 0.000 2.647 104 W HA 0.699 5.358 4.660 -0.001 0.000 0.353 104 W C -1.013 175.475 176.519 -0.052 0.000 1.080 104 W CA -0.935 56.395 57.345 -0.026 0.000 1.208 104 W CB 0.869 30.309 29.460 -0.034 0.000 1.396 104 W HN 0.573 nan 8.180 nan 0.000 0.573 105 T N -0.222 114.492 114.554 0.267 0.000 2.916 105 T HA 0.671 5.020 4.350 -0.001 0.000 0.305 105 T C -1.854 172.853 174.700 0.013 0.000 1.119 105 T CA -0.712 61.420 62.100 0.053 0.000 1.008 105 T CB 2.289 71.100 68.868 -0.094 0.000 1.129 105 T HN 0.501 nan 8.240 nan 0.000 0.480 106 L N 1.519 122.683 121.223 -0.099 0.000 2.409 106 L HA 0.625 4.965 4.340 -0.001 0.000 0.262 106 L C -1.285 175.374 176.870 -0.352 0.000 0.992 106 L CA -0.530 54.210 54.840 -0.166 0.000 0.817 106 L CB 2.218 44.290 42.059 0.021 0.000 1.350 106 L HN 0.866 nan 8.230 nan 0.000 0.411 107 H N 2.439 121.535 119.070 0.044 0.000 2.708 107 H HA 0.583 5.139 4.556 -0.001 0.000 0.320 107 H C -0.748 174.614 175.328 0.056 0.000 0.991 107 H CA -0.293 55.797 56.048 0.070 0.000 1.243 107 H CB 1.897 31.704 29.762 0.075 0.000 1.446 107 H HN 0.630 nan 8.280 nan 0.000 0.502 108 T N 1.422 116.062 114.554 0.143 0.000 2.626 108 T HA 0.486 4.835 4.350 -0.001 0.000 0.299 108 T C -1.113 173.585 174.700 -0.004 0.000 1.181 108 T CA -0.431 61.731 62.100 0.104 0.000 1.053 108 T CB 1.181 70.114 68.868 0.108 0.000 1.566 108 T HN 0.349 nan 8.240 nan 0.000 0.486 109 V N 0.396 120.268 119.914 -0.070 0.000 2.769 109 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 109 V C -0.212 175.752 176.094 -0.218 0.000 1.061 109 V CA -1.146 61.011 62.300 -0.239 0.000 0.931 109 V CB 1.460 33.002 31.823 -0.468 0.000 1.010 109 V HN 0.998 nan 8.190 nan 0.000 0.433 110 K N 4.849 125.087 120.400 -0.269 0.000 2.436 110 K HA 0.278 4.597 4.320 -0.001 0.000 0.282 110 K C -2.177 174.184 176.600 -0.398 0.000 1.044 110 K CA -1.165 54.862 56.287 -0.432 0.000 1.028 110 K CB 0.553 32.727 32.500 -0.543 0.000 0.919 110 K HN 0.719 nan 8.250 nan 0.000 0.474 111 P HA 0.050 nan 4.420 nan 0.000 0.271 111 P C -0.173 176.923 177.300 -0.339 0.000 1.218 111 P CA -0.305 62.579 63.100 -0.360 0.000 0.780 111 P CB 1.068 32.572 31.700 -0.327 0.000 0.901 112 G N 1.340 109.940 108.800 -0.335 0.000 2.547 112 G HA2 0.376 4.336 3.960 -0.001 0.000 0.291 112 G HA3 0.376 4.336 3.960 -0.001 0.000 0.291 112 G C -0.448 174.317 174.900 -0.225 0.000 1.211 112 G CA -0.647 44.302 45.100 -0.251 0.000 0.950 112 G HN 0.369 nan 8.290 nan 0.000 0.504 113 V N 0.070 119.896 119.914 -0.147 0.000 2.637 113 V HA 0.369 4.489 4.120 -0.001 0.000 0.296 113 V C 0.674 176.720 176.094 -0.080 0.000 1.046 113 V CA -0.143 62.106 62.300 -0.085 0.000 1.066 113 V CB 0.832 32.631 31.823 -0.040 0.000 0.968 113 V HN 0.728 nan 8.190 nan 0.000 0.483 114 V N 2.439 122.336 119.914 -0.028 0.000 2.914 114 V HA 0.740 4.859 4.120 -0.001 0.000 0.314 114 V C -0.451 175.680 176.094 0.062 0.000 1.084 114 V CA -1.099 61.209 62.300 0.013 0.000 0.963 114 V CB 2.287 34.136 31.823 0.043 0.000 1.025 114 V HN 0.704 nan 8.190 nan 0.000 0.432 115 N N 2.765 121.497 118.700 0.054 0.000 2.476 115 N HA 0.417 5.156 4.740 -0.001 0.000 0.275 115 N C -0.174 175.367 175.510 0.051 0.000 1.190 115 N CA -0.423 52.655 53.050 0.047 0.000 0.977 115 N CB 0.863 39.368 38.487 0.030 0.000 1.200 115 N HN 1.046 nan 8.380 nan 0.000 0.515 116 N N -0.598 118.121 118.700 0.032 0.000 2.366 116 N HA 0.229 4.968 4.740 -0.001 0.000 0.277 116 N C 0.659 176.175 175.510 0.010 0.000 1.275 116 N CA -0.246 52.811 53.050 0.012 0.000 0.964 116 N CB -0.184 38.300 38.487 -0.006 0.000 1.167 116 N HN 0.418 nan 8.380 nan 0.000 0.568 117 A N -0.741 122.077 122.820 -0.002 0.000 1.972 117 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 117 A C 1.957 179.544 177.584 0.004 0.000 1.169 117 A CA 1.940 53.977 52.037 0.001 0.000 0.635 117 A CB -1.336 17.660 19.000 -0.006 0.000 0.810 117 A HN 0.877 nan 8.150 nan 0.000 0.446 118 A N -1.962 120.860 122.820 0.003 0.000 2.238 118 A HA 0.419 4.738 4.320 -0.001 0.000 0.208 118 A C 1.787 179.375 177.584 0.007 0.000 1.177 118 A CA 1.154 53.193 52.037 0.004 0.000 0.804 118 A CB -0.920 18.081 19.000 0.002 0.000 0.823 118 A HN 1.837 nan 8.150 nan 0.000 0.482 119 G N -1.655 107.151 108.800 0.010 0.000 2.199 119 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 119 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 119 G C 0.259 175.166 174.900 0.012 0.000 0.982 119 G CA 0.150 45.257 45.100 0.012 0.000 0.632 119 G HN 0.784 nan 8.290 nan 0.000 0.529 120 V N 2.417 122.338 119.914 0.011 0.000 2.614 120 V HA 0.414 4.533 4.120 -0.001 0.000 0.291 120 V C -1.497 174.609 176.094 0.021 0.000 1.049 120 V CA -1.133 61.174 62.300 0.012 0.000 1.038 120 V CB 1.334 33.162 31.823 0.008 0.000 0.980 120 V HN 0.139 nan 8.190 nan 0.000 0.481 121 P HA 0.312 nan 4.420 nan 0.000 0.275 121 P C -0.512 176.822 177.300 0.056 0.000 1.227 121 P CA -0.170 62.952 63.100 0.037 0.000 0.781 121 P CB 0.534 32.250 31.700 0.026 0.000 0.906 122 M N 1.823 121.479 119.600 0.094 0.000 2.472 122 M HA 0.546 5.026 4.480 -0.001 0.000 0.331 122 M C 0.452 176.881 176.300 0.216 0.000 1.170 122 M CA -0.863 54.529 55.300 0.154 0.000 1.009 122 M CB 1.801 34.522 32.600 0.201 0.000 1.672 122 M HN 0.310 nan 8.290 nan 0.000 0.453 123 A N 3.121 126.109 122.820 0.280 0.000 2.406 123 A HA 0.452 4.772 4.320 -0.001 0.000 0.243 123 A C -2.460 175.364 177.584 0.399 0.000 1.082 123 A CA -1.089 51.129 52.037 0.302 0.000 0.786 123 A CB -0.785 18.389 19.000 0.290 0.000 1.029 123 A HN 0.446 nan 8.150 nan 0.000 0.495 124 P HA 0.175 nan 4.420 nan 0.000 0.265 124 P C -0.561 176.832 177.300 0.155 0.000 1.193 124 P CA 0.907 64.059 63.100 0.088 0.000 0.765 124 P CB 0.286 31.993 31.700 0.012 0.000 0.823 125 H N 1.194 120.235 119.070 -0.048 0.000 3.014 125 H HA 0.535 5.090 4.556 -0.001 0.000 0.337 125 H C -1.498 173.717 175.328 -0.188 0.000 1.320 125 H CA -1.002 54.837 56.048 -0.348 0.000 1.128 125 H CB 0.671 29.932 29.762 -0.835 0.000 1.862 125 H HN 0.161 nan 8.280 nan 0.000 0.536 126 I N 2.045 122.512 120.570 -0.172 0.000 2.436 126 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 126 I C -0.405 175.731 176.117 0.031 0.000 1.010 126 I CA -0.811 60.445 61.300 -0.073 0.000 1.098 126 I CB 1.745 39.674 38.000 -0.119 0.000 1.266 126 I HN 0.377 nan 8.210 nan 0.000 0.434 127 N N 7.536 126.344 118.700 0.180 0.000 2.472 127 N HA 0.532 5.271 4.740 -0.001 0.000 0.277 127 N C -0.768 174.869 175.510 0.211 0.000 1.081 127 N CA -0.118 53.075 53.050 0.239 0.000 0.973 127 N CB 2.169 40.858 38.487 0.338 0.000 1.105 127 N HN 0.429 nan 8.380 nan 0.000 0.470 128 I N 0.742 121.444 120.570 0.219 0.000 2.608 128 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 128 I C -0.248 176.021 176.117 0.253 0.000 1.049 128 I CA -0.620 60.775 61.300 0.160 0.000 1.063 128 I CB 2.079 40.139 38.000 0.099 0.000 1.248 128 I HN 0.248 nan 8.210 nan 0.000 0.424 129 S N 5.487 121.295 115.700 0.181 0.000 2.519 129 S HA 0.550 5.019 4.470 -0.001 0.000 0.309 129 S C -0.846 173.722 174.600 -0.053 0.000 1.100 129 S CA -0.443 57.821 58.200 0.107 0.000 1.059 129 S CB 1.694 65.042 63.200 0.245 0.000 1.008 129 S HN 0.384 nan 8.310 nan 0.000 0.478 130 L N 4.406 125.502 121.223 -0.211 0.000 2.296 130 L HA 0.761 5.100 4.340 -0.001 0.000 0.286 130 L C -1.763 174.939 176.870 -0.280 0.000 1.023 130 L CA -0.116 54.639 54.840 -0.141 0.000 0.812 130 L CB 0.215 42.231 42.059 -0.072 0.000 1.223 130 L HN 0.501 nan 8.230 nan 0.000 0.421 131 F N 4.281 124.282 119.950 0.085 0.000 2.546 131 F HA 0.936 5.462 4.527 -0.001 0.000 0.320 131 F C 0.269 176.132 175.800 0.105 0.000 1.076 131 F CA -0.102 57.975 58.000 0.129 0.000 0.928 131 F CB 2.044 41.197 39.000 0.255 0.000 1.189 131 F HN 0.764 nan 8.300 nan 0.000 0.465 132 A N 1.664 124.616 122.820 0.219 0.000 2.522 132 A HA 0.555 4.875 4.320 -0.001 0.000 0.294 132 A C -1.106 176.498 177.584 0.034 0.000 1.001 132 A CA -1.256 50.847 52.037 0.109 0.000 0.642 132 A CB 1.001 20.060 19.000 0.099 0.000 1.326 132 A HN 0.906 nan 8.150 nan 0.000 0.435 133 R N 0.434 120.923 120.500 -0.018 0.000 2.640 133 R HA 0.441 4.781 4.340 -0.001 0.000 0.270 133 R C 0.971 177.254 176.300 -0.029 0.000 1.024 133 R CA 1.023 57.092 56.100 -0.052 0.000 1.085 133 R CB 0.215 30.451 30.300 -0.106 0.000 0.963 133 R HN 2.598 nan 8.270 nan 0.000 0.426 134 G N 2.571 111.352 108.800 -0.032 0.000 2.241 134 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 134 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 134 G C 0.141 175.018 174.900 -0.038 0.000 0.998 134 G CA 0.199 45.282 45.100 -0.029 0.000 0.621 134 G HN 0.594 nan 8.290 nan 0.000 0.519 135 I N 2.027 122.575 120.570 -0.036 0.000 2.337 135 I HA 0.263 4.432 4.170 -0.001 0.000 0.285 135 I C 0.970 177.061 176.117 -0.044 0.000 1.041 135 I CA -0.965 60.296 61.300 -0.065 0.000 1.199 135 I CB 1.153 39.102 38.000 -0.086 0.000 1.370 135 I HN -0.065 nan 8.210 nan 0.000 0.470 136 N N 4.970 123.636 118.700 -0.057 0.000 2.120 136 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 136 N C 0.343 175.835 175.510 -0.030 0.000 1.024 136 N CA 1.398 54.425 53.050 -0.038 0.000 0.852 136 N CB 0.546 39.006 38.487 -0.045 0.000 1.003 136 N HN 0.532 nan 8.380 nan 0.000 0.424 137 I N 1.639 122.156 120.570 -0.087 0.000 2.534 137 I HA 0.068 4.238 4.170 -0.001 0.000 0.288 137 I C -0.311 175.635 176.117 -0.284 0.000 1.077 137 I CA -0.913 60.312 61.300 -0.126 0.000 1.051 137 I CB 1.288 39.184 38.000 -0.172 0.000 1.234 137 I HN 0.148 nan 8.210 nan 0.000 0.425 138 H N 6.843 125.668 119.070 -0.407 0.000 2.998 138 H HA 0.127 4.683 4.556 -0.001 0.000 0.353 138 H C -1.311 173.588 175.328 -0.716 0.000 1.099 138 H CA -0.108 55.501 56.048 -0.732 0.000 1.393 138 H CB 0.385 29.276 29.762 -1.453 0.000 1.343 138 H HN 0.484 nan 8.280 nan 0.000 0.609 139 L N 3.366 124.175 121.223 -0.691 0.000 2.295 139 L HA 0.221 4.560 4.340 -0.001 0.000 0.285 139 L C 0.259 176.883 176.870 -0.410 0.000 1.035 139 L CA -0.609 53.826 54.840 -0.676 0.000 0.806 139 L CB 0.906 42.398 42.059 -0.944 0.000 1.214 139 L HN 0.560 nan 8.230 nan 0.000 0.426 140 H N 1.489 120.573 119.070 0.024 0.000 2.458 140 H HA 0.554 5.109 4.556 -0.001 0.000 0.330 140 H C -0.352 175.265 175.328 0.482 0.000 1.111 140 H CA -0.189 56.024 56.048 0.275 0.000 1.245 140 H CB 2.253 32.232 29.762 0.361 0.000 1.456 140 H HN 0.504 nan 8.280 nan 0.000 0.488 141 T N 2.050 116.966 114.554 0.604 0.000 2.762 141 T HA 0.500 4.849 4.350 -0.001 0.000 0.301 141 T C -0.951 174.027 174.700 0.464 0.000 1.299 141 T CA -0.749 61.634 62.100 0.472 0.000 1.005 141 T CB 1.800 70.852 68.868 0.308 0.000 1.377 141 T HN 0.592 nan 8.240 nan 0.000 0.504 142 R N 1.137 121.881 120.500 0.407 0.000 2.744 142 R HA 0.632 4.971 4.340 -0.001 0.000 0.279 142 R C -1.259 174.917 176.300 -0.206 0.000 0.977 142 R CA -0.872 55.291 56.100 0.106 0.000 0.906 142 R CB 2.133 32.460 30.300 0.045 0.000 1.197 142 R HN 0.534 nan 8.270 nan 0.000 0.463 143 L N 2.906 123.811 121.223 -0.531 0.000 2.296 143 L HA 0.506 4.846 4.340 -0.001 0.000 0.286 143 L C -1.484 174.828 176.870 -0.931 0.000 1.023 143 L CA -0.596 53.670 54.840 -0.957 0.000 0.812 143 L CB 0.688 42.096 42.059 -1.084 0.000 1.223 143 L HN 0.565 nan 8.230 nan 0.000 0.421 144 Y N 3.426 123.358 120.300 -0.613 0.000 2.549 144 Y HA 0.521 5.070 4.550 -0.001 0.000 0.339 144 Y C -0.576 174.905 175.900 -0.698 0.000 1.053 144 Y CA -0.415 57.404 58.100 -0.469 0.000 1.105 144 Y CB 1.824 40.218 38.460 -0.110 0.000 1.258 144 Y HN 0.353 nan 8.280 nan 0.000 0.478 145 F N 1.183 121.165 119.950 0.054 0.000 2.450 145 F HA 0.228 4.754 4.527 -0.001 0.000 0.332 145 F C 1.081 176.959 175.800 0.130 0.000 1.093 145 F CA -1.073 56.905 58.000 -0.037 0.000 1.003 145 F CB 1.014 39.846 39.000 -0.280 0.000 1.151 145 F HN 0.566 nan 8.300 nan 0.000 0.474 146 D N 0.168 120.784 120.400 0.359 0.000 2.219 146 D HA -0.190 4.450 4.640 -0.001 0.000 0.205 146 D C 0.774 177.211 176.300 0.229 0.000 0.970 146 D CA 1.046 55.199 54.000 0.254 0.000 0.851 146 D CB -0.706 40.219 40.800 0.208 0.000 0.943 146 D HN 0.605 nan 8.370 nan 0.000 0.488 147 D N -0.010 120.570 120.400 0.300 0.000 2.400 147 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 147 D C 0.230 176.623 176.300 0.155 0.000 1.184 147 D CA -0.049 54.072 54.000 0.202 0.000 0.853 147 D CB -0.137 40.786 40.800 0.205 0.000 0.944 147 D HN 0.141 nan 8.370 nan 0.000 0.501 148 E N -0.352 119.946 120.200 0.163 0.000 3.029 148 E HA 0.242 4.591 4.350 -0.001 0.000 0.196 148 E C 1.205 177.863 176.600 0.097 0.000 0.973 148 E CA -0.079 56.396 56.400 0.124 0.000 1.242 148 E CB 0.819 30.619 29.700 0.166 0.000 1.056 148 E HN 0.294 nan 8.360 nan 0.000 0.469 149 A N 0.961 123.830 122.820 0.081 0.000 1.958 149 A HA -0.318 4.002 4.320 -0.001 0.000 0.221 149 A C 2.148 179.749 177.584 0.029 0.000 1.178 149 A CA 1.713 53.779 52.037 0.049 0.000 0.642 149 A CB -0.300 18.726 19.000 0.043 0.000 0.816 149 A HN 0.242 nan 8.150 nan 0.000 0.453 150 Q N -1.044 118.775 119.800 0.032 0.000 2.002 150 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 150 Q C 2.561 178.572 176.000 0.018 0.000 0.988 150 Q CA 1.623 57.438 55.803 0.020 0.000 0.843 150 Q CB -0.404 28.345 28.738 0.019 0.000 0.908 150 Q HN 0.708 nan 8.270 nan 0.000 0.420 151 A N 1.493 124.332 122.820 0.032 0.000 1.883 151 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 151 A C 1.750 179.348 177.584 0.023 0.000 1.186 151 A CA 1.851 53.912 52.037 0.041 0.000 0.624 151 A CB -0.746 18.297 19.000 0.072 0.000 0.822 151 A HN 0.350 nan 8.150 nan 0.000 0.444 152 N N 0.538 119.245 118.700 0.011 0.000 2.149 152 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 152 N C 1.712 177.165 175.510 -0.095 0.000 1.019 152 N CA 1.589 54.588 53.050 -0.085 0.000 0.857 152 N CB -0.597 37.839 38.487 -0.085 0.000 0.997 152 N HN 0.511 nan 8.380 nan 0.000 0.426 153 A N 0.539 123.333 122.820 -0.043 0.000 2.015 153 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 153 A C 1.905 179.470 177.584 -0.032 0.000 1.163 153 A CA 1.174 53.189 52.037 -0.036 0.000 0.646 153 A CB 0.014 19.005 19.000 -0.016 0.000 0.806 153 A HN 0.017 nan 8.150 nan 0.000 0.448 154 K N -1.023 119.363 120.400 -0.023 0.000 2.367 154 K HA 0.110 4.430 4.320 -0.001 0.000 0.194 154 K C 0.362 176.954 176.600 -0.014 0.000 1.027 154 K CA -0.159 56.120 56.287 -0.012 0.000 1.075 154 K CB -1.119 31.382 32.500 0.001 0.000 0.845 154 K HN 0.417 nan 8.250 nan 0.000 0.529 155 C N 4.409 123.691 119.300 -0.030 0.000 2.590 155 C HA 0.048 4.508 4.460 -0.001 0.000 0.411 155 C C -0.723 174.250 174.990 -0.030 0.000 1.420 155 C CA -1.420 57.584 59.018 -0.024 0.000 1.643 155 C CB 0.381 28.084 27.740 -0.063 0.000 2.528 155 C HN 0.299 nan 8.230 nan 0.000 0.606 156 P HA -0.083 nan 4.420 nan 0.000 0.219 156 P C 1.562 178.845 177.300 -0.028 0.000 1.150 156 P CA 1.345 64.434 63.100 -0.017 0.000 0.814 156 P CB 0.065 31.758 31.700 -0.012 0.000 0.787 157 V N 0.080 119.968 119.914 -0.044 0.000 2.255 157 V HA -0.167 3.952 4.120 -0.001 0.000 0.243 157 V C 2.610 178.702 176.094 -0.004 0.000 1.038 157 V CA 1.306 63.563 62.300 -0.072 0.000 1.008 157 V CB -1.261 30.464 31.823 -0.163 0.000 0.645 157 V HN -0.006 nan 8.190 nan 0.000 0.449 158 L N 0.672 121.877 121.223 -0.030 0.000 2.127 158 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 158 L C 2.004 178.862 176.870 -0.021 0.000 1.089 158 L CA 1.780 56.586 54.840 -0.056 0.000 0.757 158 L CB -1.047 40.827 42.059 -0.310 0.000 0.899 158 L HN 0.373 nan 8.230 nan 0.000 0.434 159 N N -0.962 117.723 118.700 -0.025 0.000 2.521 159 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 159 N C 1.627 177.145 175.510 0.014 0.000 1.146 159 N CA 0.432 53.476 53.050 -0.010 0.000 0.893 159 N CB 0.175 38.652 38.487 -0.016 0.000 0.975 159 N HN 0.411 nan 8.380 nan 0.000 0.451 160 L N 0.645 121.890 121.223 0.036 0.000 2.341 160 L HA 0.168 4.507 4.340 -0.001 0.000 0.214 160 L C 0.596 177.513 176.870 0.078 0.000 1.115 160 L CA 0.249 55.124 54.840 0.058 0.000 0.820 160 L CB 0.142 42.241 42.059 0.066 0.000 0.944 160 L HN 0.022 nan 8.230 nan 0.000 0.452 161 I N 0.401 121.023 120.570 0.087 0.000 2.421 161 I HA -0.060 4.110 4.170 -0.001 0.000 0.291 161 I C 1.397 177.535 176.117 0.035 0.000 1.089 161 I CA 0.063 61.406 61.300 0.072 0.000 1.354 161 I CB 0.751 38.793 38.000 0.070 0.000 1.413 161 I HN 0.189 nan 8.210 nan 0.000 0.513 162 E N 4.004 124.223 120.200 0.031 0.000 2.065 162 E HA -0.211 4.139 4.350 -0.001 0.000 0.201 162 E C 0.377 176.982 176.600 0.008 0.000 1.016 162 E CA 1.305 57.716 56.400 0.018 0.000 0.818 162 E CB 0.142 29.852 29.700 0.016 0.000 0.749 162 E HN 0.558 nan 8.360 nan 0.000 0.453 163 Q N 0.218 120.020 119.800 0.004 0.000 2.349 163 Q HA 0.097 4.437 4.340 -0.001 0.000 0.254 163 Q C -1.724 174.272 176.000 -0.007 0.000 0.980 163 Q CA -1.970 53.831 55.803 -0.003 0.000 0.924 163 Q CB 1.145 29.879 28.738 -0.008 0.000 1.209 163 Q HN 0.094 nan 8.270 nan 0.000 0.445 164 P HA -0.250 nan 4.420 nan 0.000 0.216 164 P C 0.536 177.828 177.300 -0.014 0.000 1.154 164 P CA 1.488 64.581 63.100 -0.011 0.000 0.865 164 P CB 0.527 32.221 31.700 -0.010 0.000 0.789 165 Q N 0.065 119.857 119.800 -0.014 0.000 2.152 165 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 165 Q C 2.298 178.284 176.000 -0.023 0.000 0.985 165 Q CA 1.610 57.402 55.803 -0.017 0.000 0.863 165 Q CB -0.966 27.761 28.738 -0.018 0.000 0.904 165 Q HN 0.418 nan 8.270 nan 0.000 0.422 166 R N 0.097 120.581 120.500 -0.026 0.000 2.193 166 R HA 0.082 4.422 4.340 -0.001 0.000 0.213 166 R C 2.091 178.371 176.300 -0.033 0.000 1.055 166 R CA 0.590 56.666 56.100 -0.040 0.000 0.995 166 R CB -0.118 30.153 30.300 -0.049 0.000 0.893 166 R HN 0.230 nan 8.270 nan 0.000 0.459 167 R N 1.108 121.598 120.500 -0.018 0.000 2.148 167 R HA -0.102 4.237 4.340 -0.001 0.000 0.227 167 R C 1.711 178.012 176.300 0.000 0.000 1.103 167 R CA 1.125 57.218 56.100 -0.012 0.000 0.983 167 R CB -0.042 30.238 30.300 -0.032 0.000 0.874 167 R HN 0.361 nan 8.270 nan 0.000 0.451 168 E N -0.168 120.033 120.200 0.000 0.000 2.268 168 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 168 E C 1.756 178.381 176.600 0.042 0.000 0.995 168 E CA 1.537 57.949 56.400 0.020 0.000 0.836 168 E CB 0.025 29.731 29.700 0.009 0.000 0.763 168 E HN 0.424 nan 8.360 nan 0.000 0.491 169 T N -1.123 113.441 114.554 0.016 0.000 3.051 169 T HA -0.025 4.324 4.350 -0.001 0.000 0.269 169 T C 1.657 176.427 174.700 0.116 0.000 1.127 169 T CA 0.522 62.621 62.100 -0.002 0.000 1.107 169 T CB -0.051 68.761 68.868 -0.093 0.000 0.898 169 T HN 0.091 nan 8.240 nan 0.000 0.517 170 L N -0.361 120.982 121.223 0.199 0.000 2.554 170 L HA 0.459 4.798 4.340 -0.001 0.000 0.225 170 L C 0.463 177.566 176.870 0.388 0.000 1.104 170 L CA -0.049 55.023 54.840 0.386 0.000 0.866 170 L CB 0.064 42.331 42.059 0.345 0.000 1.047 170 L HN 0.261 nan 8.230 nan 0.000 0.468 171 I N 0.977 121.713 120.570 0.277 0.000 2.312 171 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 171 I C 0.646 176.901 176.117 0.229 0.000 1.031 171 I CA -0.230 61.187 61.300 0.195 0.000 1.293 171 I CB 1.319 39.399 38.000 0.133 0.000 1.403 171 I HN -0.048 nan 8.210 nan 0.000 0.484 172 A N 5.458 128.367 122.820 0.148 0.000 2.409 172 A HA 0.584 4.903 4.320 -0.001 0.000 0.262 172 A C 0.424 178.195 177.584 0.313 0.000 1.113 172 A CA -0.540 51.643 52.037 0.243 0.000 0.790 172 A CB 0.151 19.182 19.000 0.052 0.000 1.046 172 A HN 0.719 nan 8.150 nan 0.000 0.496 173 K N 2.920 123.484 120.400 0.272 0.000 2.316 173 K HA 0.371 4.690 4.320 -0.001 0.000 0.289 173 K C 0.240 176.939 176.600 0.165 0.000 1.070 173 K CA -0.343 56.063 56.287 0.199 0.000 0.928 173 K CB 0.163 32.731 32.500 0.114 0.000 1.039 173 K HN 0.901 nan 8.250 nan 0.000 0.480 174 R N 1.371 121.923 120.500 0.086 0.000 2.537 174 R HA 0.419 4.759 4.340 -0.001 0.000 0.280 174 R C 0.223 176.399 176.300 -0.207 0.000 1.058 174 R CA 0.691 56.602 56.100 -0.315 0.000 1.057 174 R CB -0.131 30.000 30.300 -0.282 0.000 0.973 174 R HN 1.026 nan 8.270 nan 0.000 0.438 175 C N 0.511 119.643 119.300 -0.279 0.000 3.213 175 C HA 0.711 5.171 4.460 -0.001 0.000 0.378 175 C C -1.146 173.756 174.990 -0.148 0.000 2.095 175 C CA -0.962 57.967 59.018 -0.147 0.000 1.161 175 C CB 1.267 28.960 27.740 -0.077 0.000 2.466 175 C HN 0.886 nan 8.230 nan 0.000 0.426 176 E N -0.509 119.642 120.200 -0.082 0.000 2.308 176 E HA 0.707 5.057 4.350 -0.001 0.000 0.275 176 E C -1.937 174.645 176.600 -0.029 0.000 0.890 176 E CA -0.422 55.944 56.400 -0.056 0.000 0.754 176 E CB 2.299 31.972 29.700 -0.045 0.000 1.207 176 E HN 0.708 nan 8.360 nan 0.000 0.426 177 V N 4.960 124.866 119.914 -0.012 0.000 2.409 177 V HA 0.275 4.394 4.120 -0.001 0.000 0.290 177 V C -0.901 175.201 176.094 0.014 0.000 1.017 177 V CA -0.611 61.691 62.300 0.002 0.000 0.841 177 V CB 1.559 33.386 31.823 0.008 0.000 1.003 177 V HN 0.982 nan 8.190 nan 0.000 0.426 178 D N 3.710 124.116 120.400 0.009 0.000 2.705 178 D HA -0.173 4.466 4.640 -0.001 0.000 0.240 178 D C 1.118 177.423 176.300 0.008 0.000 1.137 178 D CA 1.036 55.043 54.000 0.012 0.000 0.677 178 D CB -0.981 39.832 40.800 0.021 0.000 1.049 178 D HN 1.403 nan 8.370 nan 0.000 0.427 179 G N 0.288 109.088 108.800 0.001 0.000 2.341 179 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.292 179 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.292 179 G C 0.162 175.062 174.900 0.001 0.000 1.021 179 G CA 1.207 46.305 45.100 -0.003 0.000 0.905 179 G HN 0.722 nan 8.290 nan 0.000 0.508 180 K N -0.129 120.275 120.400 0.005 0.000 2.422 180 K HA 0.689 5.008 4.320 -0.001 0.000 0.251 180 K C 0.305 176.909 176.600 0.006 0.000 0.933 180 K CA -0.372 55.926 56.287 0.019 0.000 0.798 180 K CB 1.060 33.586 32.500 0.044 0.000 1.238 180 K HN 0.044 nan 8.250 nan 0.000 0.428 181 T N 2.148 116.707 114.554 0.009 0.000 2.888 181 T HA 0.532 4.882 4.350 -0.001 0.000 0.301 181 T C -0.177 174.526 174.700 0.005 0.000 1.001 181 T CA -0.012 62.069 62.100 -0.031 0.000 1.147 181 T CB 0.673 69.531 68.868 -0.017 0.000 0.931 181 T HN 0.671 nan 8.240 nan 0.000 0.541 182 A N 2.774 125.543 122.820 -0.085 0.000 2.479 182 A HA 0.828 5.148 4.320 -0.001 0.000 0.296 182 A C -1.770 175.744 177.584 -0.117 0.000 1.121 182 A CA -0.939 51.095 52.037 -0.006 0.000 0.743 182 A CB 1.398 20.392 19.000 -0.010 0.000 1.323 182 A HN 0.760 nan 8.150 nan 0.000 0.415 183 Y N -0.390 119.955 120.300 0.076 0.000 2.433 183 Y HA 0.571 5.120 4.550 -0.001 0.000 0.337 183 Y C 0.085 176.020 175.900 0.058 0.000 1.026 183 Y CA -0.434 57.729 58.100 0.105 0.000 1.037 183 Y CB 2.121 40.695 38.460 0.190 0.000 1.245 183 Y HN 0.771 nan 8.280 nan 0.000 0.443 184 R N 3.057 123.677 120.500 0.199 0.000 2.294 184 R HA 0.516 4.855 4.340 -0.001 0.000 0.319 184 R C -1.951 174.485 176.300 0.226 0.000 0.984 184 R CA -0.577 55.585 56.100 0.104 0.000 0.861 184 R CB 0.670 30.992 30.300 0.036 0.000 1.104 184 R HN 0.631 nan 8.270 nan 0.000 0.451 185 F N 4.233 124.179 119.950 -0.007 0.000 2.513 185 F HA 0.320 4.847 4.527 -0.001 0.000 0.358 185 F C -1.148 174.748 175.800 0.160 0.000 1.118 185 F CA -1.018 57.050 58.000 0.113 0.000 1.037 185 F CB 1.070 40.198 39.000 0.214 0.000 1.276 185 F HN 0.476 nan 8.300 nan 0.000 0.446 186 D N 6.388 126.667 120.400 -0.203 0.000 2.225 186 D HA 0.395 5.034 4.640 -0.001 0.000 0.248 186 D C -0.145 175.941 176.300 -0.357 0.000 1.096 186 D CA 0.245 54.171 54.000 -0.124 0.000 0.863 186 D CB 1.839 42.665 40.800 0.043 0.000 1.156 186 D HN 0.394 nan 8.370 nan 0.000 0.450 187 I N 2.801 123.301 120.570 -0.117 0.000 2.354 187 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 187 I C 0.288 176.466 176.117 0.100 0.000 0.989 187 I CA -0.700 60.539 61.300 -0.101 0.000 1.188 187 I CB 1.036 39.075 38.000 0.065 0.000 1.342 187 I HN -0.016 nan 8.210 nan 0.000 0.457 188 R N 6.799 127.327 120.500 0.047 0.000 2.275 188 R HA 0.432 4.771 4.340 -0.001 0.000 0.326 188 R C 0.613 177.006 176.300 0.155 0.000 0.973 188 R CA -0.518 55.652 56.100 0.117 0.000 0.854 188 R CB 1.742 32.055 30.300 0.021 0.000 1.156 188 R HN 0.685 nan 8.270 nan 0.000 0.487 189 I N 0.701 121.406 120.570 0.225 0.000 2.315 189 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 189 I C 1.027 177.272 176.117 0.213 0.000 1.117 189 I CA 1.466 62.936 61.300 0.283 0.000 1.404 189 I CB 0.117 38.195 38.000 0.130 0.000 1.071 189 I HN 0.482 nan 8.210 nan 0.000 0.419 190 Q N -0.594 119.277 119.800 0.118 0.000 2.418 190 Q HA 0.463 4.802 4.340 -0.001 0.000 0.282 190 Q C -0.252 175.765 176.000 0.028 0.000 1.044 190 Q CA 0.111 55.955 55.803 0.067 0.000 0.813 190 Q CB 2.286 31.049 28.738 0.042 0.000 1.428 190 Q HN 0.295 nan 8.270 nan 0.000 0.402 191 G N 2.192 110.998 108.800 0.011 0.000 2.488 191 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.237 191 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.237 191 G C -0.643 174.241 174.900 -0.026 0.000 1.209 191 G CA 0.024 45.116 45.100 -0.013 0.000 0.929 191 G HN 0.712 nan 8.290 nan 0.000 0.578 192 E N 1.799 121.973 120.200 -0.042 0.000 2.351 192 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 192 E C 1.360 177.920 176.600 -0.067 0.000 1.031 192 E CA 1.000 57.368 56.400 -0.054 0.000 0.911 192 E CB -0.367 29.294 29.700 -0.064 0.000 0.986 192 E HN 2.343 nan 8.360 nan 0.000 0.446 193 G N 4.065 112.827 108.800 -0.064 0.000 2.153 193 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.252 193 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.252 193 G C 0.149 174.997 174.900 -0.086 0.000 0.994 193 G CA 0.543 45.598 45.100 -0.076 0.000 0.698 193 G HN 0.715 nan 8.290 nan 0.000 0.521 194 E N 1.043 121.202 120.200 -0.067 0.000 2.765 194 E HA 0.207 4.557 4.350 -0.001 0.000 0.256 194 E C 0.755 177.258 176.600 -0.161 0.000 0.935 194 E CA 0.662 57.023 56.400 -0.065 0.000 0.954 194 E CB 0.208 29.895 29.700 -0.021 0.000 0.908 194 E HN 0.280 nan 8.360 nan 0.000 0.500 195 T N 3.274 117.665 114.554 -0.271 0.000 2.918 195 T HA 0.107 4.457 4.350 -0.001 0.000 0.302 195 T C -0.124 174.113 174.700 -0.772 0.000 1.045 195 T CA -0.728 61.069 62.100 -0.504 0.000 1.114 195 T CB 1.026 69.490 68.868 -0.674 0.000 0.965 195 T HN 0.284 nan 8.240 nan 0.000 0.540 196 V N 3.597 123.143 119.914 -0.615 0.000 2.555 196 V HA 0.289 4.408 4.120 -0.001 0.000 0.286 196 V C -0.416 175.121 176.094 -0.928 0.000 1.044 196 V CA 0.042 61.978 62.300 -0.608 0.000 1.026 196 V CB -0.280 31.280 31.823 -0.438 0.000 0.981 196 V HN 0.623 nan 8.190 nan 0.000 0.480 197 F N 4.355 124.077 119.950 -0.380 0.000 2.520 197 F HA 0.713 5.240 4.527 -0.001 0.000 0.322 197 F C -0.208 175.393 175.800 -0.331 0.000 1.103 197 F CA -0.878 56.933 58.000 -0.315 0.000 0.926 197 F CB 1.467 40.378 39.000 -0.148 0.000 1.154 197 F HN 0.260 nan 8.300 nan 0.000 0.453 198 F N 0.465 120.620 119.950 0.341 0.000 2.509 198 F HA 0.532 5.058 4.527 -0.001 0.000 0.334 198 F C -0.238 175.678 175.800 0.193 0.000 1.060 198 F CA -0.974 57.194 58.000 0.278 0.000 0.997 198 F CB 1.106 40.334 39.000 0.380 0.000 1.271 198 F HN 0.260 nan 8.300 nan 0.000 0.488 199 D N 0.487 121.101 120.400 0.357 0.000 2.787 199 D HA 0.564 5.204 4.640 -0.001 0.000 0.246 199 D C -1.265 175.118 176.300 0.139 0.000 1.150 199 D CA -0.214 53.828 54.000 0.071 0.000 0.864 199 D CB 1.277 42.113 40.800 0.060 0.000 1.481 199 D HN 0.291 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 -0.032 0.000 1.383 200 F CB 0.000 38.944 39.000 -0.092 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574