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 1ykk_1_K 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 1.737 122.309 120.570 0.003 0.000 2.421 2 I HA 0.143 4.312 4.170 -0.000 0.000 0.291 2 I C 0.246 176.365 176.117 0.003 0.000 1.089 2 I CA 0.085 61.387 61.300 0.003 0.000 1.354 2 I CB -0.059 37.943 38.000 0.003 0.000 1.413 2 I HN 0.255 nan 8.210 nan 0.000 0.513 3 E N 6.383 126.585 120.200 0.002 0.000 2.133 3 E HA 0.404 4.753 4.350 -0.000 0.000 0.274 3 E C -0.428 176.174 176.600 0.003 0.000 0.930 3 E CA -0.917 55.485 56.400 0.002 0.000 0.770 3 E CB 2.566 32.267 29.700 0.002 0.000 1.104 3 E HN 0.250 nan 8.360 nan 0.000 0.403 4 L N 1.673 122.898 121.223 0.003 0.000 2.569 4 L HA 0.350 4.690 4.340 -0.000 0.000 0.247 4 L C 0.415 177.286 176.870 0.003 0.000 1.135 4 L CA -0.684 54.158 54.840 0.003 0.000 0.812 4 L CB 0.239 42.301 42.059 0.004 0.000 1.431 4 L HN 0.451 nan 8.230 nan 0.000 0.499 5 L N 1.846 123.071 121.223 0.003 0.000 2.455 5 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 5 L C -1.825 175.047 176.870 0.004 0.000 1.174 5 L CA -1.514 53.328 54.840 0.003 0.000 0.869 5 L CB -0.007 42.054 42.059 0.002 0.000 1.130 5 L HN 0.466 nan 8.230 nan 0.000 0.474 6 P HA 0.083 nan 4.420 nan 0.000 0.271 6 P C -0.505 176.799 177.300 0.006 0.000 1.216 6 P CA -0.473 62.630 63.100 0.004 0.000 0.776 6 P CB 0.568 32.270 31.700 0.003 0.000 0.881 7 E N 1.135 121.340 120.200 0.009 0.000 2.398 7 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 7 E C -0.497 176.111 176.600 0.013 0.000 1.046 7 E CA -0.219 56.189 56.400 0.013 0.000 0.908 7 E CB 0.389 30.099 29.700 0.018 0.000 0.963 7 E HN 0.351 nan 8.360 nan 0.000 0.431 8 T N 6.155 120.718 114.554 0.015 0.000 2.867 8 T HA 0.107 4.456 4.350 -0.000 0.000 0.297 8 T C -2.198 172.514 174.700 0.020 0.000 0.989 8 T CA -0.843 61.266 62.100 0.015 0.000 1.159 8 T CB 0.436 69.312 68.868 0.014 0.000 0.928 8 T HN 0.390 nan 8.240 nan 0.000 0.538 9 P HA 0.151 nan 4.420 nan 0.000 0.268 9 P C -0.179 177.137 177.300 0.026 0.000 1.204 9 P CA -0.203 62.906 63.100 0.016 0.000 0.768 9 P CB 0.515 32.220 31.700 0.007 0.000 0.842 10 S N 2.716 118.437 115.700 0.035 0.000 2.585 10 S HA 0.213 4.682 4.470 -0.000 0.000 0.273 10 S C -0.414 174.209 174.600 0.039 0.000 1.339 10 S CA -0.294 57.941 58.200 0.059 0.000 1.028 10 S CB 0.014 63.264 63.200 0.083 0.000 0.906 10 S HN 0.301 nan 8.310 nan 0.000 0.528 11 Q N 1.033 120.862 119.800 0.049 0.000 2.495 11 Q HA 0.295 4.635 4.340 -0.000 0.000 0.287 11 Q C -0.434 175.594 176.000 0.047 0.000 1.078 11 Q CA -0.621 55.200 55.803 0.030 0.000 0.793 11 Q CB 1.611 30.360 28.738 0.018 0.000 1.459 11 Q HN 0.806 nan 8.270 nan 0.000 0.422 12 T N -0.118 114.452 114.554 0.027 0.000 2.903 12 T HA 0.175 4.525 4.350 -0.000 0.000 0.314 12 T C 1.164 175.887 174.700 0.038 0.000 1.078 12 T CA 0.775 62.896 62.100 0.035 0.000 1.114 12 T CB 0.495 69.365 68.868 0.002 0.000 0.987 12 T HN 0.617 nan 8.240 nan 0.000 0.548 13 A N 3.285 126.146 122.820 0.068 0.000 2.067 13 A HA 0.456 4.776 4.320 -0.000 0.000 0.219 13 A C 1.441 178.997 177.584 -0.048 0.000 1.158 13 A CA 1.061 53.110 52.037 0.019 0.000 0.661 13 A CB -1.392 17.648 19.000 0.067 0.000 0.801 13 A HN 2.002 nan 8.150 nan 0.000 0.452 14 G N -1.576 107.193 108.800 -0.052 0.000 2.781 14 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G C -1.305 173.478 174.900 -0.194 0.000 1.390 14 G CA -0.205 44.828 45.100 -0.112 0.000 0.850 14 G HN 0.179 nan 8.290 nan 0.000 0.557 15 P HA -0.029 nan 4.420 nan 0.000 0.226 15 P C 0.419 177.441 177.300 -0.463 0.000 1.153 15 P CA 1.453 64.271 63.100 -0.469 0.000 0.777 15 P CB 0.001 31.270 31.700 -0.719 0.000 0.794 16 Y N -1.154 119.094 120.300 -0.087 0.000 2.751 16 Y HA 0.205 4.755 4.550 -0.001 0.000 0.289 16 Y C 1.999 177.804 175.900 -0.158 0.000 1.110 16 Y CA -0.964 57.076 58.100 -0.101 0.000 1.251 16 Y CB -0.780 37.645 38.460 -0.058 0.000 1.178 16 Y HN -0.248 nan 8.280 nan 0.000 0.540 17 V N -0.115 119.696 119.914 -0.172 0.000 2.469 17 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 17 V C 1.840 177.793 176.094 -0.236 0.000 1.064 17 V CA 2.309 64.454 62.300 -0.259 0.000 1.066 17 V CB -0.206 31.422 31.823 -0.325 0.000 0.667 17 V HN 0.646 nan 8.190 nan 0.000 0.461 18 H N 0.377 119.425 119.070 -0.038 0.000 2.353 18 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 18 H C 2.257 177.550 175.328 -0.059 0.000 1.090 18 H CA 1.868 57.901 56.048 -0.026 0.000 1.327 18 H CB -0.318 29.489 29.762 0.075 0.000 1.383 18 H HN 0.650 nan 8.280 nan 0.000 0.508 19 I N -0.999 119.615 120.570 0.074 0.000 2.530 19 I HA -0.072 4.097 4.170 -0.000 0.000 0.257 19 I C 2.149 178.243 176.117 -0.040 0.000 1.179 19 I CA 1.861 63.165 61.300 0.007 0.000 1.440 19 I CB -0.074 37.919 38.000 -0.010 0.000 1.087 19 I HN 0.167 nan 8.210 nan 0.000 0.440 20 G N 0.664 109.420 108.800 -0.072 0.000 2.743 20 G HA2 0.295 4.255 3.960 -0.000 0.000 0.206 20 G HA3 0.295 4.255 3.960 -0.000 0.000 0.206 20 G C 1.328 176.147 174.900 -0.136 0.000 1.115 20 G CA 0.043 45.082 45.100 -0.102 0.000 0.782 20 G HN 0.393 nan 8.290 nan 0.000 0.524 21 L N -0.260 120.841 121.223 -0.203 0.000 2.920 21 L HA 0.501 4.841 4.340 -0.000 0.000 0.257 21 L C 0.886 177.750 176.870 -0.010 0.000 1.150 21 L CA 0.234 54.931 54.840 -0.238 0.000 0.959 21 L CB 1.065 42.672 42.059 -0.752 0.000 1.321 21 L HN 0.179 nan 8.230 nan 0.000 0.555 22 A N -0.132 122.690 122.820 0.005 0.000 3.409 22 A HA 0.411 4.731 4.320 -0.000 0.000 0.282 22 A C 0.426 177.903 177.584 -0.178 0.000 1.064 22 A CA -0.317 51.706 52.037 -0.023 0.000 0.889 22 A CB 0.071 19.232 19.000 0.267 0.000 1.251 22 A HN 0.065 nan 8.150 nan 0.000 0.538 23 L N 0.216 121.326 121.223 -0.189 0.000 2.079 23 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 23 L C 2.343 179.085 176.870 -0.214 0.000 1.081 23 L CA 2.455 57.200 54.840 -0.158 0.000 0.752 23 L CB -0.318 41.668 42.059 -0.122 0.000 0.896 23 L HN 0.808 nan 8.230 nan 0.000 0.433 24 E N -0.548 119.421 120.200 -0.385 0.000 2.072 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 24 E C 2.253 178.671 176.600 -0.303 0.000 0.982 24 E CA 0.882 57.057 56.400 -0.374 0.000 0.803 24 E CB -0.031 29.333 29.700 -0.561 0.000 0.755 24 E HN 0.440 nan 8.360 nan 0.000 0.453 25 A N 0.900 123.475 122.820 -0.408 0.000 2.015 25 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 25 A C 2.251 179.765 177.584 -0.117 0.000 1.163 25 A CA 1.504 53.416 52.037 -0.208 0.000 0.646 25 A CB -0.500 18.377 19.000 -0.205 0.000 0.806 25 A HN 0.395 nan 8.150 nan 0.000 0.448 26 A N -1.603 121.167 122.820 -0.082 0.000 1.840 26 A HA 0.370 4.690 4.320 -0.000 0.000 0.214 26 A C 1.930 179.518 177.584 0.008 0.000 1.198 26 A CA 1.928 53.984 52.037 0.033 0.000 0.608 26 A CB -0.759 18.275 19.000 0.056 0.000 0.839 26 A HN 1.792 nan 8.150 nan 0.000 0.443 27 G N -1.775 107.005 108.800 -0.035 0.000 2.155 27 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.130 27 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.130 27 G C -0.409 174.469 174.900 -0.036 0.000 1.027 27 G CA -0.016 45.066 45.100 -0.030 0.000 0.705 27 G HN 0.403 nan 8.290 nan 0.000 0.496 28 N N 1.490 120.162 118.700 -0.047 0.000 2.489 28 N HA 0.552 5.292 4.740 -0.000 0.000 0.284 28 N C -2.340 173.137 175.510 -0.054 0.000 1.158 28 N CA -1.241 51.781 53.050 -0.046 0.000 0.965 28 N CB 1.392 39.852 38.487 -0.045 0.000 1.195 28 N HN 0.097 nan 8.380 nan 0.000 0.506 29 P HA 0.025 nan 4.420 nan 0.000 0.267 29 P C -0.244 177.028 177.300 -0.047 0.000 1.205 29 P CA -0.010 63.065 63.100 -0.042 0.000 0.765 29 P CB -0.004 31.678 31.700 -0.031 0.000 0.828 30 T N 1.770 116.294 114.554 -0.051 0.000 2.913 30 T HA 0.424 4.773 4.350 -0.000 0.000 0.287 30 T C 0.590 175.273 174.700 -0.028 0.000 1.008 30 T CA -0.804 61.265 62.100 -0.052 0.000 1.067 30 T CB 1.280 70.108 68.868 -0.066 0.000 0.996 30 T HN 0.274 nan 8.240 nan 0.000 0.513 31 R N 0.560 121.048 120.500 -0.019 0.000 2.531 31 R HA 0.298 4.638 4.340 -0.000 0.000 0.260 31 R C 1.125 177.430 176.300 0.008 0.000 1.144 31 R CA -0.817 55.280 56.100 -0.004 0.000 1.171 31 R CB 0.269 30.570 30.300 0.001 0.000 1.199 31 R HN 0.665 nan 8.270 nan 0.000 0.594 32 D N 0.924 121.334 120.400 0.016 0.000 2.092 32 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 32 D C -0.017 176.309 176.300 0.043 0.000 0.994 32 D CA 1.719 55.734 54.000 0.026 0.000 0.828 32 D CB 0.226 41.042 40.800 0.026 0.000 0.963 32 D HN 0.372 nan 8.370 nan 0.000 0.450 33 Q N 0.680 120.514 119.800 0.056 0.000 2.341 33 Q HA 0.299 4.639 4.340 -0.000 0.000 0.268 33 Q C -0.636 175.427 176.000 0.105 0.000 1.013 33 Q CA -0.408 55.449 55.803 0.091 0.000 0.798 33 Q CB 2.144 30.945 28.738 0.105 0.000 1.253 33 Q HN 0.022 nan 8.270 nan 0.000 0.457 34 E N 2.507 122.787 120.200 0.133 0.000 2.288 34 E HA 0.405 4.755 4.350 -0.000 0.000 0.268 34 E C -0.679 176.073 176.600 0.254 0.000 0.885 34 E CA -0.827 55.660 56.400 0.145 0.000 0.767 34 E CB 2.303 32.050 29.700 0.079 0.000 1.220 34 E HN 0.536 nan 8.360 nan 0.000 0.427 35 I N 2.287 123.010 120.570 0.255 0.000 2.281 35 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 35 I C 0.315 176.697 176.117 0.442 0.000 1.085 35 I CA -0.236 61.250 61.300 0.309 0.000 1.257 35 I CB 0.485 38.569 38.000 0.138 0.000 1.430 35 I HN 0.271 nan 8.210 nan 0.000 0.489 36 W N 5.649 127.045 121.300 0.159 0.000 3.630 36 W HA 0.188 4.847 4.660 -0.001 0.000 0.433 36 W C 0.681 177.254 176.519 0.090 0.000 1.279 36 W CA -0.618 56.795 57.345 0.114 0.000 0.929 36 W CB 1.160 30.688 29.460 0.114 0.000 2.266 36 W HN 0.524 nan 8.180 nan 0.000 0.658 37 N N 1.457 119.811 118.700 -0.577 0.000 2.449 37 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 37 N C -0.045 175.428 175.510 -0.062 0.000 1.161 37 N CA 0.209 52.991 53.050 -0.446 0.000 0.863 37 N CB -0.245 37.820 38.487 -0.703 0.000 0.980 37 N HN 0.171 nan 8.380 nan 0.000 0.458 38 R N 0.560 121.090 120.500 0.049 0.000 2.522 38 R HA 0.277 4.617 4.340 -0.000 0.000 0.290 38 R C 0.154 176.488 176.300 0.055 0.000 1.216 38 R CA -0.352 55.807 56.100 0.098 0.000 1.250 38 R CB 0.101 30.460 30.300 0.100 0.000 1.143 38 R HN 0.031 nan 8.270 nan 0.000 0.553 39 L N 1.861 123.098 121.223 0.023 0.000 2.179 39 L HA 0.227 4.566 4.340 -0.000 0.000 0.208 39 L C 0.734 177.526 176.870 -0.129 0.000 1.096 39 L CA 0.984 55.751 54.840 -0.122 0.000 0.779 39 L CB 0.045 42.006 42.059 -0.163 0.000 0.922 39 L HN 0.476 nan 8.230 nan 0.000 0.443 40 A N -0.708 122.174 122.820 0.104 0.000 2.356 40 A HA 0.554 4.873 4.320 -0.000 0.000 0.310 40 A C -0.316 177.391 177.584 0.206 0.000 1.075 40 A CA -0.669 51.503 52.037 0.225 0.000 0.746 40 A CB 0.818 19.972 19.000 0.257 0.000 1.221 40 A HN 0.003 nan 8.150 nan 0.000 0.443 41 K N 2.362 122.876 120.400 0.191 0.000 2.154 41 K HA 0.291 4.610 4.320 -0.000 0.000 0.264 41 K C -1.802 174.927 176.600 0.215 0.000 1.008 41 K CA -1.704 54.672 56.287 0.148 0.000 0.937 41 K CB 0.946 33.501 32.500 0.092 0.000 1.002 41 K HN 0.307 nan 8.250 nan 0.000 0.469 42 P HA -0.212 nan 4.420 nan 0.000 0.220 42 P C 0.107 177.354 177.300 -0.089 0.000 1.144 42 P CA 1.325 64.394 63.100 -0.052 0.000 0.800 42 P CB 0.111 31.773 31.700 -0.063 0.000 0.772 43 D N -1.836 118.581 120.400 0.028 0.000 2.325 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 43 D C 0.365 176.724 176.300 0.098 0.000 1.096 43 D CA -0.200 53.819 54.000 0.033 0.000 0.844 43 D CB -0.001 40.812 40.800 0.023 0.000 0.925 43 D HN 0.019 nan 8.370 nan 0.000 0.513 44 A N 2.407 125.359 122.820 0.220 0.000 2.354 44 A HA 0.444 4.764 4.320 -0.000 0.000 0.269 44 A C -2.135 175.568 177.584 0.198 0.000 1.109 44 A CA -1.167 50.995 52.037 0.208 0.000 0.800 44 A CB 0.319 19.445 19.000 0.211 0.000 1.045 44 A HN 0.070 nan 8.150 nan 0.000 0.489 45 P HA 0.470 nan 4.420 nan 0.000 0.275 45 P C 0.371 177.604 177.300 -0.112 0.000 1.228 45 P CA 1.076 64.160 63.100 -0.026 0.000 0.786 45 P CB 0.953 32.614 31.700 -0.065 0.000 0.927 46 G N 1.133 109.889 108.800 -0.073 0.000 2.603 46 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 46 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 46 G C -1.026 173.849 174.900 -0.042 0.000 1.286 46 G CA -0.764 44.261 45.100 -0.125 0.000 0.871 46 G HN 0.682 nan 8.290 nan 0.000 0.568 47 E N 0.513 120.663 120.200 -0.083 0.000 2.104 47 E HA 0.176 4.526 4.350 -0.000 0.000 0.278 47 E C 0.132 176.722 176.600 -0.017 0.000 1.127 47 E CA -0.407 55.983 56.400 -0.017 0.000 0.897 47 E CB -0.019 29.650 29.700 -0.051 0.000 1.043 47 E HN 0.461 nan 8.360 nan 0.000 0.410 48 H N 5.652 124.706 119.070 -0.027 0.000 2.955 48 H HA 0.124 4.680 4.556 -0.000 0.000 0.290 48 H C 0.353 175.704 175.328 0.038 0.000 1.047 48 H CA 0.157 56.213 56.048 0.014 0.000 1.484 48 H CB 0.129 29.908 29.762 0.029 0.000 1.501 48 H HN 0.468 nan 8.280 nan 0.000 0.521 49 I N 1.043 121.681 120.570 0.113 0.000 2.846 49 I HA 0.396 4.565 4.170 -0.000 0.000 0.307 49 I C -1.091 175.109 176.117 0.138 0.000 1.053 49 I CA -1.414 59.970 61.300 0.141 0.000 1.050 49 I CB 2.135 40.268 38.000 0.222 0.000 1.239 49 I HN 0.207 nan 8.210 nan 0.000 0.439 50 L N 5.134 126.423 121.223 0.109 0.000 2.305 50 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 50 L C -1.397 175.504 176.870 0.050 0.000 1.013 50 L CA -0.339 54.509 54.840 0.014 0.000 0.819 50 L CB 1.332 43.376 42.059 -0.025 0.000 1.227 50 L HN 0.624 nan 8.230 nan 0.000 0.417 51 L N 6.639 127.882 121.223 0.034 0.000 2.307 51 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 51 L C -0.603 176.171 176.870 -0.159 0.000 1.023 51 L CA -0.707 54.181 54.840 0.080 0.000 0.810 51 L CB 1.593 43.810 42.059 0.264 0.000 1.231 51 L HN 0.548 nan 8.230 nan 0.000 0.423 52 L N 0.850 121.842 121.223 -0.385 0.000 2.341 52 L HA 1.105 5.445 4.340 -0.000 0.000 0.254 52 L C -0.344 175.869 176.870 -1.095 0.000 1.040 52 L CA -0.615 53.745 54.840 -0.799 0.000 0.837 52 L CB 1.163 42.971 42.059 -0.420 0.000 1.425 52 L HN 0.639 nan 8.230 nan 0.000 0.414 53 G N 0.082 108.082 108.800 -1.334 0.000 2.325 53 G HA2 0.418 4.378 3.960 -0.000 0.000 0.297 53 G HA3 0.418 4.378 3.960 -0.000 0.000 0.297 53 G C -2.082 172.402 174.900 -0.694 0.000 1.448 53 G CA -0.668 43.923 45.100 -0.849 0.000 0.838 53 G HN 0.785 nan 8.290 nan 0.000 0.579 54 Q N -1.347 118.315 119.800 -0.230 0.000 2.416 54 Q HA 0.735 5.074 4.340 -0.000 0.000 0.279 54 Q C -0.975 174.965 176.000 -0.100 0.000 1.101 54 Q CA -1.100 54.595 55.803 -0.179 0.000 0.830 54 Q CB 3.142 31.680 28.738 -0.333 0.000 1.402 54 Q HN 0.442 nan 8.270 nan 0.000 0.445 55 V N 1.412 121.209 119.914 -0.195 0.000 2.487 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 55 V C -1.303 174.592 176.094 -0.333 0.000 1.028 55 V CA -0.772 61.460 62.300 -0.113 0.000 0.860 55 V CB 0.673 32.516 31.823 0.033 0.000 0.991 55 V HN 0.612 nan 8.190 nan 0.000 0.427 56 Y N 2.157 122.480 120.300 0.038 0.000 2.528 56 Y HA 0.610 5.160 4.550 -0.001 0.000 0.335 56 Y C 0.359 176.274 175.900 0.024 0.000 1.093 56 Y CA -0.880 57.234 58.100 0.023 0.000 1.134 56 Y CB 1.589 40.047 38.460 -0.003 0.000 1.253 56 Y HN 0.836 nan 8.280 nan 0.000 0.478 57 D N -0.743 119.767 120.400 0.183 0.000 2.564 57 D HA 0.289 4.928 4.640 -0.000 0.000 0.273 57 D C 1.323 177.660 176.300 0.062 0.000 1.192 57 D CA -0.539 53.522 54.000 0.101 0.000 1.080 57 D CB 0.283 41.131 40.800 0.081 0.000 1.160 57 D HN 0.619 nan 8.370 nan 0.000 0.607 58 G N -1.184 107.632 108.800 0.025 0.000 2.509 58 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 58 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 58 G C 0.881 175.744 174.900 -0.061 0.000 1.124 58 G CA 0.225 45.320 45.100 -0.008 0.000 0.776 58 G HN 0.444 nan 8.290 nan 0.000 0.547 59 N N 0.306 118.938 118.700 -0.114 0.000 2.280 59 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 59 N C 1.612 176.844 175.510 -0.464 0.000 1.109 59 N CA 0.782 53.661 53.050 -0.285 0.000 0.855 59 N CB 0.551 38.842 38.487 -0.326 0.000 0.974 59 N HN 0.357 nan 8.380 nan 0.000 0.482 60 G N 0.689 109.354 108.800 -0.225 0.000 2.136 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 60 G C -0.341 174.609 174.900 0.082 0.000 0.989 60 G CA 0.007 45.035 45.100 -0.121 0.000 0.682 60 G HN 0.546 nan 8.290 nan 0.000 0.522 61 H N -0.839 118.338 119.070 0.178 0.000 2.481 61 H HA 0.568 5.123 4.556 -0.000 0.000 0.339 61 H C 0.882 176.281 175.328 0.119 0.000 1.131 61 H CA -1.069 55.068 56.048 0.149 0.000 1.301 61 H CB 1.175 30.981 29.762 0.074 0.000 1.476 61 H HN 0.160 nan 8.280 nan 0.000 0.529 62 L N 2.846 124.164 121.223 0.158 0.000 2.455 62 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 62 L C -0.275 176.539 176.870 -0.093 0.000 1.174 62 L CA -0.294 54.492 54.840 -0.090 0.000 0.869 62 L CB 0.479 42.461 42.059 -0.129 0.000 1.130 62 L HN 0.398 nan 8.230 nan 0.000 0.474 63 V N 5.614 125.452 119.914 -0.128 0.000 2.322 63 V HA 0.173 4.292 4.120 -0.000 0.000 0.258 63 V C 0.973 176.990 176.094 -0.129 0.000 1.074 63 V CA -0.231 62.016 62.300 -0.088 0.000 0.909 63 V CB 0.485 32.289 31.823 -0.031 0.000 1.090 63 V HN 0.689 nan 8.190 nan 0.000 0.486 64 R N 2.652 122.997 120.500 -0.258 0.000 2.555 64 R HA 0.153 4.493 4.340 -0.000 0.000 0.272 64 R C -0.134 176.023 176.300 -0.238 0.000 1.089 64 R CA 0.164 56.024 56.100 -0.399 0.000 1.126 64 R CB 0.034 29.765 30.300 -0.949 0.000 1.250 64 R HN 0.891 nan 8.270 nan 0.000 0.551 65 D N -1.805 118.592 120.400 -0.006 0.000 2.672 65 D HA -0.041 4.599 4.640 -0.000 0.000 0.287 65 D C -0.008 176.394 176.300 0.170 0.000 1.559 65 D CA -0.416 53.679 54.000 0.159 0.000 0.796 65 D CB -0.070 40.797 40.800 0.111 0.000 1.181 65 D HN -0.024 nan 8.370 nan 0.000 0.458 66 S N -0.207 115.617 115.700 0.207 0.000 2.617 66 S HA 0.624 5.094 4.470 -0.000 0.000 0.269 66 S C -0.399 174.441 174.600 0.400 0.000 1.292 66 S CA -0.755 57.582 58.200 0.228 0.000 1.010 66 S CB 1.055 64.336 63.200 0.136 0.000 0.944 66 S HN 0.228 nan 8.310 nan 0.000 0.536 67 F N 1.764 121.835 119.950 0.202 0.000 2.539 67 F HA 0.726 5.253 4.527 -0.000 0.000 0.318 67 F C -1.907 174.012 175.800 0.199 0.000 1.135 67 F CA -1.252 56.880 58.000 0.220 0.000 0.915 67 F CB 1.182 40.287 39.000 0.175 0.000 1.176 67 F HN 0.560 nan 8.300 nan 0.000 0.440 68 L N 4.846 125.657 121.223 -0.687 0.000 2.354 68 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 68 L C -0.894 175.517 176.870 -0.765 0.000 1.005 68 L CA -0.551 53.944 54.840 -0.576 0.000 0.819 68 L CB 2.235 43.925 42.059 -0.615 0.000 1.311 68 L HN 0.543 nan 8.230 nan 0.000 0.423 69 E N 1.315 121.292 120.200 -0.372 0.000 2.234 69 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 69 E C -1.341 175.162 176.600 -0.161 0.000 0.877 69 E CA -0.778 55.443 56.400 -0.298 0.000 0.758 69 E CB 2.977 32.726 29.700 0.083 0.000 1.170 69 E HN 0.417 nan 8.360 nan 0.000 0.415 70 V N -0.085 119.656 119.914 -0.288 0.000 2.715 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 70 V C -0.950 175.260 176.094 0.192 0.000 1.054 70 V CA -0.832 61.431 62.300 -0.061 0.000 0.928 70 V CB 2.124 33.867 31.823 -0.133 0.000 1.007 70 V HN 0.804 nan 8.190 nan 0.000 0.437 71 W N 5.594 126.957 121.300 0.105 0.000 2.884 71 W HA 0.648 5.308 4.660 0.000 0.000 0.336 71 W C -1.353 175.313 176.519 0.246 0.000 1.038 71 W CA -0.464 57.028 57.345 0.245 0.000 1.247 71 W CB 2.059 31.692 29.460 0.288 0.000 1.351 71 W HN 1.017 nan 8.180 nan 0.000 0.446 72 Q N 3.808 123.520 119.800 -0.147 0.000 2.462 72 Q HA 0.801 5.140 4.340 -0.000 0.000 0.285 72 Q C -1.358 174.328 176.000 -0.522 0.000 1.035 72 Q CA -0.956 54.706 55.803 -0.236 0.000 0.799 72 Q CB 2.126 30.800 28.738 -0.105 0.000 1.452 72 Q HN 0.344 nan 8.270 nan 0.000 0.404 73 A N 1.087 123.410 122.820 -0.829 0.000 2.257 73 A HA 0.520 4.840 4.320 -0.000 0.000 0.289 73 A C -0.420 176.854 177.584 -0.517 0.000 1.095 73 A CA -0.063 51.391 52.037 -0.971 0.000 0.836 73 A CB 0.142 18.455 19.000 -1.144 0.000 1.111 73 A HN 0.890 nan 8.150 nan 0.000 0.497 74 D N -0.393 119.703 120.400 -0.507 0.000 2.425 74 D HA 0.422 5.062 4.640 -0.000 0.000 0.274 74 D C 1.121 177.084 176.300 -0.560 0.000 1.242 74 D CA 0.171 53.716 54.000 -0.759 0.000 1.060 74 D CB 0.020 40.433 40.800 -0.645 0.000 1.112 74 D HN 0.442 nan 8.370 nan 0.000 0.561 75 A N -0.620 121.884 122.820 -0.526 0.000 2.019 75 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 75 A C 1.525 178.953 177.584 -0.261 0.000 1.164 75 A CA 1.046 52.869 52.037 -0.357 0.000 0.644 75 A CB -0.706 18.112 19.000 -0.304 0.000 0.805 75 A HN 0.526 nan 8.150 nan 0.000 0.449 76 N N -0.531 118.022 118.700 -0.244 0.000 2.322 76 N HA 0.150 4.890 4.740 -0.000 0.000 0.194 76 N C 0.941 176.346 175.510 -0.175 0.000 1.126 76 N CA 0.885 53.830 53.050 -0.174 0.000 0.845 76 N CB 0.310 38.717 38.487 -0.135 0.000 0.976 76 N HN 0.601 nan 8.380 nan 0.000 0.475 77 G N 1.195 109.850 108.800 -0.242 0.000 2.225 77 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 77 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 77 G C -0.385 174.359 174.900 -0.259 0.000 1.060 77 G CA -0.031 44.915 45.100 -0.257 0.000 0.833 77 G HN 0.401 nan 8.290 nan 0.000 0.498 78 E N -1.088 118.940 120.200 -0.286 0.000 2.238 78 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 78 E C -0.927 175.506 176.600 -0.278 0.000 0.887 78 E CA -0.980 55.305 56.400 -0.192 0.000 0.769 78 E CB 1.449 31.103 29.700 -0.077 0.000 1.187 78 E HN 0.263 nan 8.360 nan 0.000 0.416 79 Y N 1.839 122.098 120.300 -0.068 0.000 2.404 79 Y HA 0.062 4.612 4.550 -0.000 0.000 0.344 79 Y C 0.338 176.243 175.900 0.009 0.000 0.995 79 Y CA -0.508 57.517 58.100 -0.124 0.000 1.201 79 Y CB 0.846 39.275 38.460 -0.051 0.000 1.151 79 Y HN 0.187 nan 8.280 nan 0.000 0.517 80 Q N 4.304 124.180 119.800 0.125 0.000 2.566 80 Q HA 0.018 4.358 4.340 -0.000 0.000 0.221 80 Q C 0.603 176.792 176.000 0.316 0.000 1.195 80 Q CA -0.152 55.763 55.803 0.186 0.000 0.967 80 Q CB 0.487 29.318 28.738 0.155 0.000 1.337 80 Q HN 0.834 nan 8.270 nan 0.000 0.553 81 D N 0.515 121.154 120.400 0.399 0.000 2.224 81 D HA -0.107 4.532 4.640 -0.000 0.000 0.205 81 D C 0.217 176.691 176.300 0.289 0.000 0.965 81 D CA 0.284 54.556 54.000 0.452 0.000 0.852 81 D CB 0.218 41.214 40.800 0.326 0.000 0.947 81 D HN 0.272 nan 8.370 nan 0.000 0.494 82 A N 0.663 123.609 122.820 0.209 0.000 2.655 82 A HA 0.152 4.472 4.320 -0.000 0.000 0.297 82 A C -0.762 176.920 177.584 0.163 0.000 1.461 82 A CA -0.441 51.690 52.037 0.156 0.000 1.146 82 A CB -1.254 17.808 19.000 0.104 0.000 1.108 82 A HN 0.303 nan 8.150 nan 0.000 0.550 83 Y N 3.440 123.796 120.300 0.093 0.000 2.402 83 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 83 Y C 0.262 176.204 175.900 0.070 0.000 1.076 83 Y CA 0.729 58.886 58.100 0.095 0.000 1.299 83 Y CB 0.394 38.918 38.460 0.108 0.000 1.197 83 Y HN 0.721 nan 8.280 nan 0.000 0.517 84 N N 5.248 123.761 118.700 -0.312 0.000 2.516 84 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 84 N C -0.519 174.815 175.510 -0.293 0.000 1.096 84 N CA -0.485 52.470 53.050 -0.158 0.000 0.954 84 N CB 1.283 39.739 38.487 -0.053 0.000 1.676 84 N HN 0.823 nan 8.380 nan 0.000 0.490 85 L N 1.760 122.898 121.223 -0.140 0.000 2.552 85 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 85 L C 1.387 178.222 176.870 -0.057 0.000 1.146 85 L CA 0.758 55.538 54.840 -0.099 0.000 0.858 85 L CB 0.085 42.152 42.059 0.013 0.000 0.969 85 L HN 0.560 nan 8.230 nan 0.000 0.451 86 E N -0.439 119.734 120.200 -0.046 0.000 2.385 86 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 86 E C 0.129 176.715 176.600 -0.023 0.000 1.013 86 E CA -0.186 56.202 56.400 -0.020 0.000 0.866 86 E CB 0.227 29.924 29.700 -0.005 0.000 0.832 86 E HN 0.412 nan 8.360 nan 0.000 0.500 87 N N 0.578 119.246 118.700 -0.053 0.000 2.508 87 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 87 N C 0.551 176.054 175.510 -0.011 0.000 1.216 87 N CA 0.181 53.208 53.050 -0.037 0.000 0.943 87 N CB 1.051 39.494 38.487 -0.073 0.000 1.113 87 N HN 0.011 nan 8.380 nan 0.000 0.447 88 A N 1.318 124.161 122.820 0.039 0.000 1.930 88 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 88 A C 0.324 178.002 177.584 0.158 0.000 1.175 88 A CA 1.186 53.276 52.037 0.088 0.000 0.627 88 A CB -0.244 18.812 19.000 0.093 0.000 0.815 88 A HN 0.580 nan 8.150 nan 0.000 0.443 89 F N -0.434 119.494 119.950 -0.037 0.000 2.581 89 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 89 F C -1.529 174.238 175.800 -0.055 0.000 1.113 89 F CA -1.400 56.569 58.000 -0.051 0.000 0.935 89 F CB 1.516 40.471 39.000 -0.074 0.000 1.232 89 F HN -0.038 nan 8.300 nan 0.000 0.445 90 N N 3.214 121.310 118.700 -1.007 0.000 2.346 90 N HA 0.198 4.938 4.740 -0.000 0.000 0.289 90 N C -0.205 174.740 175.510 -0.942 0.000 1.027 90 N CA -0.355 52.294 53.050 -0.670 0.000 0.864 90 N CB 2.201 40.415 38.487 -0.455 0.000 1.370 90 N HN 0.576 nan 8.380 nan 0.000 0.481 91 S N 0.805 116.275 115.700 -0.382 0.000 2.515 91 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 91 S C 0.216 174.898 174.600 0.137 0.000 0.987 91 S CA 0.492 58.541 58.200 -0.251 0.000 0.936 91 S CB -0.100 62.854 63.200 -0.411 0.000 0.766 91 S HN 0.498 nan 8.310 nan 0.000 0.528 92 F N 0.828 120.951 119.950 0.288 0.000 2.480 92 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 92 F C 0.257 176.216 175.800 0.264 0.000 1.091 92 F CA -0.536 57.719 58.000 0.425 0.000 0.972 92 F CB 1.458 40.738 39.000 0.468 0.000 1.150 92 F HN -0.021 nan 8.300 nan 0.000 0.467 93 G N 4.550 112.942 108.800 -0.680 0.000 2.698 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 93 G C -2.052 172.412 174.900 -0.728 0.000 1.437 93 G CA -1.131 43.673 45.100 -0.494 0.000 0.852 93 G HN 0.639 nan 8.290 nan 0.000 0.499 94 R N -0.009 120.231 120.500 -0.433 0.000 2.686 94 R HA 0.813 5.153 4.340 -0.000 0.000 0.286 94 R C -1.062 174.908 176.300 -0.550 0.000 0.969 94 R CA -0.767 55.096 56.100 -0.394 0.000 0.898 94 R CB 2.376 32.703 30.300 0.044 0.000 1.183 94 R HN 0.565 nan 8.270 nan 0.000 0.456 95 T N -0.161 114.035 114.554 -0.597 0.000 2.841 95 T HA 0.824 5.173 4.350 -0.000 0.000 0.296 95 T C -1.702 172.872 174.700 -0.210 0.000 1.166 95 T CA -0.414 61.292 62.100 -0.657 0.000 1.007 95 T CB 1.974 70.557 68.868 -0.475 0.000 1.253 95 T HN 0.750 nan 8.240 nan 0.000 0.511 96 A N 1.006 123.869 122.820 0.073 0.000 2.610 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.291 96 A C -0.505 177.242 177.584 0.271 0.000 1.086 96 A CA -0.506 51.696 52.037 0.275 0.000 0.677 96 A CB 1.277 20.547 19.000 0.450 0.000 1.278 96 A HN 1.116 nan 8.150 nan 0.000 0.414 97 T N -0.417 114.298 114.554 0.268 0.000 2.779 97 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 97 T C 0.148 174.952 174.700 0.173 0.000 0.987 97 T CA 0.197 62.418 62.100 0.202 0.000 0.966 97 T CB 1.013 69.982 68.868 0.168 0.000 0.933 97 T HN 1.502 nan 8.240 nan 0.000 0.442 98 T N -0.038 114.586 114.554 0.116 0.000 2.841 98 T HA 0.567 4.917 4.350 -0.000 0.000 0.276 98 T C 0.410 175.160 174.700 0.082 0.000 1.003 98 T CA -0.964 61.231 62.100 0.158 0.000 0.995 98 T CB 0.735 69.688 68.868 0.142 0.000 1.260 98 T HN 0.347 nan 8.240 nan 0.000 0.581 99 F N 0.595 120.611 119.950 0.110 0.000 2.456 99 F HA 0.108 4.635 4.527 -0.001 0.000 0.298 99 F C 2.102 177.940 175.800 0.064 0.000 1.104 99 F CA 0.575 58.624 58.000 0.082 0.000 1.435 99 F CB 0.017 39.065 39.000 0.080 0.000 1.078 99 F HN 0.532 nan 8.300 nan 0.000 0.546 100 D N -0.201 120.334 120.400 0.225 0.000 2.216 100 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 100 D C 0.813 177.174 176.300 0.101 0.000 0.960 100 D CA 0.743 54.830 54.000 0.144 0.000 0.861 100 D CB 0.149 41.024 40.800 0.124 0.000 0.985 100 D HN 0.104 nan 8.370 nan 0.000 0.493 101 A N 0.579 123.456 122.820 0.096 0.000 2.605 101 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 101 A C 0.897 178.512 177.584 0.052 0.000 1.216 101 A CA -0.480 51.601 52.037 0.072 0.000 0.742 101 A CB 1.092 20.149 19.000 0.096 0.000 1.170 101 A HN 0.062 nan 8.150 nan 0.000 0.443 102 G N 0.593 109.397 108.800 0.007 0.000 3.061 102 G HA2 0.214 4.174 3.960 -0.000 0.000 0.208 102 G HA3 0.214 4.174 3.960 -0.000 0.000 0.208 102 G C 0.320 175.201 174.900 -0.033 0.000 1.175 102 G CA 0.415 45.494 45.100 -0.036 0.000 0.812 102 G HN 0.661 nan 8.290 nan 0.000 0.523 103 E N 0.718 120.911 120.200 -0.012 0.000 2.210 103 E HA 0.346 4.696 4.350 -0.000 0.000 0.266 103 E C -0.313 176.293 176.600 0.009 0.000 0.883 103 E CA -1.304 55.051 56.400 -0.074 0.000 0.761 103 E CB 1.160 30.791 29.700 -0.114 0.000 1.156 103 E HN 0.319 nan 8.360 nan 0.000 0.412 104 W N 3.634 124.924 121.300 -0.017 0.000 2.316 104 W HA 0.470 5.130 4.660 -0.000 0.000 0.321 104 W C -0.680 175.806 176.519 -0.056 0.000 1.203 104 W CA -0.744 56.582 57.345 -0.032 0.000 1.214 104 W CB 0.514 29.947 29.460 -0.045 0.000 1.169 104 W HN 0.450 nan 8.180 nan 0.000 0.561 105 T N 0.948 115.605 114.554 0.172 0.000 2.912 105 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 105 T C -1.416 173.303 174.700 0.033 0.000 1.030 105 T CA -0.897 61.206 62.100 0.004 0.000 1.020 105 T CB 2.232 71.067 68.868 -0.055 0.000 1.056 105 T HN 0.445 nan 8.240 nan 0.000 0.480 106 L N 2.022 123.192 121.223 -0.089 0.000 2.562 106 L HA 0.393 4.732 4.340 -0.000 0.000 0.266 106 L C -1.324 175.436 176.870 -0.183 0.000 0.949 106 L CA -0.417 54.389 54.840 -0.057 0.000 0.879 106 L CB 1.812 43.968 42.059 0.160 0.000 1.278 106 L HN 0.842 nan 8.230 nan 0.000 0.404 107 H N 3.333 122.431 119.070 0.046 0.000 2.581 107 H HA 0.624 5.179 4.556 -0.000 0.000 0.308 107 H C -0.401 174.976 175.328 0.082 0.000 1.040 107 H CA -0.186 55.908 56.048 0.077 0.000 1.231 107 H CB 1.824 31.633 29.762 0.079 0.000 1.396 107 H HN 0.621 nan 8.280 nan 0.000 0.467 108 T N 1.635 116.293 114.554 0.173 0.000 2.626 108 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 108 T C -0.919 173.785 174.700 0.006 0.000 1.181 108 T CA -0.429 61.764 62.100 0.154 0.000 1.053 108 T CB 1.058 70.031 68.868 0.175 0.000 1.566 108 T HN 0.361 nan 8.240 nan 0.000 0.486 109 V N 0.110 119.981 119.914 -0.071 0.000 3.019 109 V HA 0.741 4.861 4.120 -0.000 0.000 0.317 109 V C -0.221 175.730 176.094 -0.238 0.000 1.094 109 V CA -1.081 61.043 62.300 -0.293 0.000 1.000 109 V CB 1.475 32.970 31.823 -0.546 0.000 1.060 109 V HN 0.941 nan 8.190 nan 0.000 0.443 110 K N 3.565 123.794 120.400 -0.286 0.000 2.383 110 K HA 0.372 4.691 4.320 -0.000 0.000 0.286 110 K C -2.281 174.095 176.600 -0.373 0.000 1.051 110 K CA -1.626 54.427 56.287 -0.391 0.000 0.974 110 K CB 0.721 32.935 32.500 -0.477 0.000 0.968 110 K HN 0.694 nan 8.250 nan 0.000 0.475 111 P HA 0.019 nan 4.420 nan 0.000 0.269 111 P C -0.124 176.996 177.300 -0.300 0.000 1.215 111 P CA -0.254 62.649 63.100 -0.329 0.000 0.780 111 P CB 0.877 32.400 31.700 -0.296 0.000 0.898 112 G N 0.980 109.594 108.800 -0.311 0.000 2.547 112 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 112 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 112 G C -0.509 174.278 174.900 -0.189 0.000 1.211 112 G CA -0.648 44.313 45.100 -0.232 0.000 0.950 112 G HN 0.360 nan 8.290 nan 0.000 0.504 113 V N 0.505 120.349 119.914 -0.116 0.000 2.508 113 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 113 V C 0.624 176.687 176.094 -0.051 0.000 1.041 113 V CA -0.275 61.993 62.300 -0.054 0.000 1.016 113 V CB 0.589 32.401 31.823 -0.020 0.000 0.984 113 V HN 0.630 nan 8.190 nan 0.000 0.478 114 V N 2.727 122.637 119.914 -0.006 0.000 2.815 114 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 114 V C -0.272 175.868 176.094 0.077 0.000 1.064 114 V CA -1.159 61.161 62.300 0.034 0.000 0.952 114 V CB 2.026 33.900 31.823 0.085 0.000 1.020 114 V HN 0.696 nan 8.190 nan 0.000 0.439 115 N N 2.900 121.639 118.700 0.065 0.000 2.508 115 N HA 0.376 5.116 4.740 -0.000 0.000 0.285 115 N C -0.022 175.522 175.510 0.056 0.000 1.144 115 N CA -0.470 52.612 53.050 0.053 0.000 0.978 115 N CB 0.891 39.398 38.487 0.034 0.000 1.180 115 N HN 1.014 nan 8.380 nan 0.000 0.484 116 N N -0.101 118.618 118.700 0.033 0.000 2.332 116 N HA 0.173 4.913 4.740 -0.000 0.000 0.282 116 N C 0.663 176.177 175.510 0.006 0.000 1.288 116 N CA -0.250 52.807 53.050 0.011 0.000 0.949 116 N CB -0.330 38.149 38.487 -0.014 0.000 1.108 116 N HN 0.418 nan 8.380 nan 0.000 0.542 117 A N -1.435 121.380 122.820 -0.008 0.000 2.066 117 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 117 A C 1.886 179.469 177.584 -0.001 0.000 1.157 117 A CA 1.507 53.540 52.037 -0.006 0.000 0.670 117 A CB -1.098 17.893 19.000 -0.014 0.000 0.804 117 A HN 0.829 nan 8.150 nan 0.000 0.453 118 A N -1.939 120.880 122.820 -0.003 0.000 2.275 118 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 118 A C 1.713 179.299 177.584 0.003 0.000 1.201 118 A CA 1.072 53.108 52.037 -0.001 0.000 0.843 118 A CB -0.720 18.277 19.000 -0.004 0.000 0.873 118 A HN 1.746 nan 8.150 nan 0.000 0.492 119 G N -1.359 107.446 108.800 0.007 0.000 2.179 119 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.260 119 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.260 119 G C 0.195 175.101 174.900 0.010 0.000 0.977 119 G CA 0.180 45.286 45.100 0.010 0.000 0.641 119 G HN 0.819 nan 8.290 nan 0.000 0.533 120 V N 3.207 123.126 119.914 0.009 0.000 2.455 120 V HA 0.393 4.513 4.120 -0.000 0.000 0.273 120 V C -1.192 174.913 176.094 0.018 0.000 1.045 120 V CA -1.309 60.997 62.300 0.009 0.000 0.976 120 V CB 1.221 33.046 31.823 0.003 0.000 0.993 120 V HN 0.253 nan 8.190 nan 0.000 0.475 121 P HA 0.140 nan 4.420 nan 0.000 0.267 121 P C -0.514 176.817 177.300 0.052 0.000 1.209 121 P CA 0.068 63.189 63.100 0.035 0.000 0.763 121 P CB 0.634 32.350 31.700 0.026 0.000 0.816 122 M N 2.369 122.017 119.600 0.081 0.000 2.314 122 M HA 0.439 4.919 4.480 -0.000 0.000 0.342 122 M C 0.850 177.258 176.300 0.181 0.000 1.171 122 M CA -0.692 54.681 55.300 0.121 0.000 1.098 122 M CB 1.401 34.080 32.600 0.133 0.000 1.559 122 M HN 0.328 nan 8.290 nan 0.000 0.459 123 A N 3.599 126.570 122.820 0.251 0.000 2.425 123 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 123 A C -2.269 175.510 177.584 0.325 0.000 1.077 123 A CA -1.222 50.987 52.037 0.287 0.000 0.781 123 A CB -0.742 18.481 19.000 0.372 0.000 1.020 123 A HN 0.507 nan 8.150 nan 0.000 0.494 124 P HA 0.091 nan 4.420 nan 0.000 0.263 124 P C -0.814 176.558 177.300 0.120 0.000 1.195 124 P CA 0.945 64.118 63.100 0.123 0.000 0.762 124 P CB 0.180 31.919 31.700 0.066 0.000 0.799 125 H N 2.191 121.162 119.070 -0.164 0.000 2.985 125 H HA 0.614 5.170 4.556 -0.000 0.000 0.360 125 H C -1.284 173.885 175.328 -0.265 0.000 1.221 125 H CA -1.277 54.484 56.048 -0.478 0.000 1.121 125 H CB 1.169 30.414 29.762 -0.862 0.000 1.854 125 H HN 0.210 nan 8.280 nan 0.000 0.551 126 I N 2.025 122.427 120.570 -0.281 0.000 2.466 126 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 126 I C -0.520 175.591 176.117 -0.011 0.000 1.026 126 I CA -0.788 60.427 61.300 -0.142 0.000 1.078 126 I CB 1.712 39.629 38.000 -0.139 0.000 1.249 126 I HN 0.396 nan 8.210 nan 0.000 0.429 127 N N 7.766 126.554 118.700 0.147 0.000 2.422 127 N HA 0.476 5.216 4.740 -0.000 0.000 0.264 127 N C -0.725 174.927 175.510 0.237 0.000 1.063 127 N CA -0.057 53.146 53.050 0.256 0.000 0.959 127 N CB 1.786 40.486 38.487 0.355 0.000 1.087 127 N HN 0.430 nan 8.380 nan 0.000 0.483 128 I N 0.831 121.541 120.570 0.234 0.000 2.530 128 I HA 0.237 4.407 4.170 -0.000 0.000 0.297 128 I C 0.005 176.275 176.117 0.255 0.000 1.011 128 I CA -0.575 60.825 61.300 0.167 0.000 1.107 128 I CB 1.761 39.817 38.000 0.093 0.000 1.285 128 I HN 0.216 nan 8.210 nan 0.000 0.436 129 S N 5.816 121.620 115.700 0.173 0.000 2.605 129 S HA 0.507 4.977 4.470 -0.000 0.000 0.308 129 S C -0.826 173.720 174.600 -0.090 0.000 1.113 129 S CA -0.436 57.820 58.200 0.095 0.000 1.049 129 S CB 1.530 64.868 63.200 0.231 0.000 1.001 129 S HN 0.376 nan 8.310 nan 0.000 0.480 130 L N 4.708 125.794 121.223 -0.229 0.000 2.272 130 L HA 0.717 5.057 4.340 -0.000 0.000 0.289 130 L C -1.731 174.961 176.870 -0.297 0.000 1.032 130 L CA -0.067 54.670 54.840 -0.171 0.000 0.810 130 L CB -0.013 41.987 42.059 -0.099 0.000 1.205 130 L HN 0.487 nan 8.230 nan 0.000 0.422 131 F N 4.439 124.420 119.950 0.051 0.000 2.532 131 F HA 0.920 5.446 4.527 -0.001 0.000 0.321 131 F C 0.315 176.176 175.800 0.101 0.000 1.089 131 F CA -0.136 57.930 58.000 0.109 0.000 0.926 131 F CB 1.956 41.107 39.000 0.251 0.000 1.168 131 F HN 0.718 nan 8.300 nan 0.000 0.459 132 A N 1.757 124.711 122.820 0.222 0.000 2.490 132 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 132 A C -1.273 176.337 177.584 0.043 0.000 1.047 132 A CA -1.291 50.813 52.037 0.112 0.000 0.632 132 A CB 1.195 20.240 19.000 0.074 0.000 1.323 132 A HN 0.829 nan 8.150 nan 0.000 0.448 133 R N 0.180 120.679 120.500 -0.002 0.000 2.543 133 R HA 0.515 4.855 4.340 -0.000 0.000 0.277 133 R C 0.925 177.214 176.300 -0.018 0.000 1.074 133 R CA 0.539 56.621 56.100 -0.030 0.000 1.076 133 R CB 0.391 30.652 30.300 -0.065 0.000 0.993 133 R HN 2.519 nan 8.270 nan 0.000 0.459 134 G N 2.331 111.118 108.800 -0.023 0.000 2.241 134 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 134 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 134 G C 0.115 174.992 174.900 -0.038 0.000 0.998 134 G CA 0.008 45.093 45.100 -0.025 0.000 0.621 134 G HN 0.560 nan 8.290 nan 0.000 0.519 135 I N 2.451 122.998 120.570 -0.038 0.000 2.287 135 I HA 0.251 4.420 4.170 -0.000 0.000 0.290 135 I C 0.846 176.936 176.117 -0.046 0.000 1.069 135 I CA -0.559 60.699 61.300 -0.070 0.000 1.237 135 I CB 0.833 38.782 38.000 -0.084 0.000 1.418 135 I HN -0.013 nan 8.210 nan 0.000 0.481 136 N N 5.008 123.672 118.700 -0.059 0.000 2.188 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 136 N C 0.479 175.972 175.510 -0.029 0.000 1.018 136 N CA 1.142 54.170 53.050 -0.037 0.000 0.858 136 N CB 0.909 39.370 38.487 -0.043 0.000 0.989 136 N HN 0.580 nan 8.380 nan 0.000 0.426 137 I N 1.441 121.960 120.570 -0.086 0.000 2.569 137 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 137 I C -0.402 175.563 176.117 -0.254 0.000 1.088 137 I CA -0.921 60.311 61.300 -0.113 0.000 1.047 137 I CB 1.411 39.312 38.000 -0.166 0.000 1.237 137 I HN 0.129 nan 8.210 nan 0.000 0.421 138 H N 6.752 125.580 119.070 -0.402 0.000 2.948 138 H HA 0.148 4.703 4.556 -0.001 0.000 0.351 138 H C -1.298 173.603 175.328 -0.711 0.000 1.079 138 H CA -0.173 55.454 56.048 -0.702 0.000 1.407 138 H CB 0.379 29.360 29.762 -1.302 0.000 1.373 138 H HN 0.490 nan 8.280 nan 0.000 0.605 139 L N 3.764 124.611 121.223 -0.626 0.000 2.275 139 L HA 0.189 4.529 4.340 -0.000 0.000 0.288 139 L C 0.348 177.030 176.870 -0.312 0.000 1.046 139 L CA -0.561 53.919 54.840 -0.601 0.000 0.805 139 L CB 0.734 42.252 42.059 -0.901 0.000 1.193 139 L HN 0.554 nan 8.230 nan 0.000 0.426 140 H N 1.729 120.791 119.070 -0.014 0.000 2.489 140 H HA 0.454 5.009 4.556 -0.001 0.000 0.322 140 H C -0.255 175.328 175.328 0.424 0.000 1.091 140 H CA -0.091 56.088 56.048 0.218 0.000 1.291 140 H CB 2.066 31.925 29.762 0.162 0.000 1.436 140 H HN 0.502 nan 8.280 nan 0.000 0.480 141 T N 2.479 117.376 114.554 0.572 0.000 2.816 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 141 T C -0.775 174.213 174.700 0.481 0.000 1.230 141 T CA -0.763 61.608 62.100 0.450 0.000 1.007 141 T CB 1.854 70.896 68.868 0.290 0.000 1.289 141 T HN 0.604 nan 8.240 nan 0.000 0.508 142 R N 1.141 121.909 120.500 0.446 0.000 2.750 142 R HA 0.642 4.981 4.340 -0.000 0.000 0.281 142 R C -1.255 174.987 176.300 -0.096 0.000 0.972 142 R CA -0.826 55.404 56.100 0.216 0.000 0.912 142 R CB 2.034 32.506 30.300 0.286 0.000 1.187 142 R HN 0.513 nan 8.270 nan 0.000 0.464 143 L N 3.321 124.250 121.223 -0.490 0.000 2.287 143 L HA 0.479 4.818 4.340 -0.000 0.000 0.287 143 L C -1.436 174.868 176.870 -0.944 0.000 1.022 143 L CA -0.508 53.742 54.840 -0.985 0.000 0.814 143 L CB 0.515 41.936 42.059 -1.063 0.000 1.217 143 L HN 0.571 nan 8.230 nan 0.000 0.420 144 Y N 3.583 123.484 120.300 -0.666 0.000 2.534 144 Y HA 0.530 5.080 4.550 -0.001 0.000 0.329 144 Y C -0.541 174.911 175.900 -0.748 0.000 1.154 144 Y CA -0.298 57.464 58.100 -0.564 0.000 1.192 144 Y CB 1.664 40.011 38.460 -0.189 0.000 1.275 144 Y HN 0.358 nan 8.280 nan 0.000 0.491 145 F N 0.843 120.791 119.950 -0.004 0.000 2.469 145 F HA 0.217 4.744 4.527 -0.000 0.000 0.332 145 F C 0.975 176.813 175.800 0.064 0.000 1.103 145 F CA -1.025 56.908 58.000 -0.112 0.000 0.979 145 F CB 1.097 39.896 39.000 -0.335 0.000 1.137 145 F HN 0.560 nan 8.300 nan 0.000 0.463 146 D N 0.153 120.740 120.400 0.311 0.000 2.219 146 D HA -0.189 4.450 4.640 -0.000 0.000 0.205 146 D C 0.816 177.241 176.300 0.208 0.000 0.970 146 D CA 1.140 55.281 54.000 0.234 0.000 0.851 146 D CB -0.610 40.317 40.800 0.212 0.000 0.943 146 D HN 0.618 nan 8.370 nan 0.000 0.488 147 D N -0.210 120.348 120.400 0.263 0.000 2.328 147 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 147 D C 0.420 176.800 176.300 0.132 0.000 1.066 147 D CA 0.074 54.181 54.000 0.178 0.000 0.861 147 D CB -0.153 40.756 40.800 0.182 0.000 0.912 147 D HN 0.128 nan 8.370 nan 0.000 0.521 148 E N 0.131 120.424 120.200 0.154 0.000 3.167 148 E HA 0.309 4.659 4.350 -0.000 0.000 0.210 148 E C 0.981 177.645 176.600 0.107 0.000 1.004 148 E CA -0.266 56.208 56.400 0.123 0.000 1.256 148 E CB 0.942 30.740 29.700 0.163 0.000 1.193 148 E HN 0.310 nan 8.360 nan 0.000 0.448 149 A N 0.571 123.442 122.820 0.086 0.000 1.978 149 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 149 A C 2.093 179.701 177.584 0.039 0.000 1.170 149 A CA 1.384 53.456 52.037 0.058 0.000 0.636 149 A CB -0.153 18.877 19.000 0.050 0.000 0.810 149 A HN 0.238 nan 8.150 nan 0.000 0.448 150 Q N -1.176 118.647 119.800 0.039 0.000 2.119 150 Q HA -0.049 4.290 4.340 -0.000 0.000 0.201 150 Q C 2.360 178.377 176.000 0.029 0.000 0.972 150 Q CA 1.237 57.056 55.803 0.027 0.000 0.847 150 Q CB -0.251 28.502 28.738 0.024 0.000 0.903 150 Q HN 0.715 nan 8.270 nan 0.000 0.433 151 A N 0.823 123.671 122.820 0.046 0.000 1.935 151 A HA -0.105 4.214 4.320 -0.000 0.000 0.214 151 A C 1.620 179.236 177.584 0.053 0.000 1.178 151 A CA 0.899 52.971 52.037 0.058 0.000 0.640 151 A CB -0.212 18.839 19.000 0.085 0.000 0.825 151 A HN 0.264 nan 8.150 nan 0.000 0.447 152 N N 0.831 119.560 118.700 0.048 0.000 2.289 152 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 152 N C 1.553 177.022 175.510 -0.069 0.000 1.016 152 N CA 1.374 54.408 53.050 -0.027 0.000 0.872 152 N CB -0.377 38.097 38.487 -0.021 0.000 0.973 152 N HN 0.486 nan 8.380 nan 0.000 0.433 153 A N 0.104 122.908 122.820 -0.028 0.000 2.132 153 A HA 0.064 4.383 4.320 -0.000 0.000 0.213 153 A C 1.772 179.341 177.584 -0.025 0.000 1.154 153 A CA 0.759 52.778 52.037 -0.030 0.000 0.753 153 A CB 0.204 19.197 19.000 -0.013 0.000 0.826 153 A HN -0.012 nan 8.150 nan 0.000 0.469 154 K N -0.950 119.442 120.400 -0.013 0.000 2.353 154 K HA 0.116 4.436 4.320 -0.000 0.000 0.195 154 K C 0.298 176.894 176.600 -0.007 0.000 1.031 154 K CA -0.044 56.239 56.287 -0.006 0.000 1.079 154 K CB -0.681 31.822 32.500 0.006 0.000 0.857 154 K HN 0.406 nan 8.250 nan 0.000 0.535 155 C N 4.965 124.255 119.300 -0.016 0.000 2.633 155 C HA 0.096 4.556 4.460 -0.000 0.000 0.415 155 C C -0.656 174.312 174.990 -0.037 0.000 1.393 155 C CA -1.479 57.532 59.018 -0.012 0.000 1.700 155 C CB 0.354 28.079 27.740 -0.026 0.000 2.541 155 C HN 0.288 nan 8.230 nan 0.000 0.603 156 P HA -0.080 nan 4.420 nan 0.000 0.221 156 P C 1.433 178.700 177.300 -0.056 0.000 1.150 156 P CA 1.358 64.437 63.100 -0.035 0.000 0.800 156 P CB 0.108 31.791 31.700 -0.028 0.000 0.787 157 V N -0.018 119.850 119.914 -0.077 0.000 2.379 157 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 157 V C 2.594 178.638 176.094 -0.083 0.000 1.035 157 V CA 1.082 63.309 62.300 -0.121 0.000 1.035 157 V CB -1.169 30.538 31.823 -0.194 0.000 0.673 157 V HN 0.007 nan 8.190 nan 0.000 0.457 158 L N 0.713 121.861 121.223 -0.125 0.000 2.201 158 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 158 L C 1.888 178.705 176.870 -0.088 0.000 1.105 158 L CA 1.691 56.424 54.840 -0.178 0.000 0.775 158 L CB -0.889 40.901 42.059 -0.448 0.000 0.913 158 L HN 0.321 nan 8.230 nan 0.000 0.440 159 N N -0.935 117.724 118.700 -0.069 0.000 2.461 159 N HA 0.030 4.769 4.740 -0.000 0.000 0.188 159 N C 1.560 177.062 175.510 -0.013 0.000 1.134 159 N CA 0.365 53.391 53.050 -0.039 0.000 0.878 159 N CB 0.223 38.688 38.487 -0.037 0.000 0.972 159 N HN 0.391 nan 8.380 nan 0.000 0.456 160 L N 0.256 121.480 121.223 0.002 0.000 2.375 160 L HA 0.198 4.538 4.340 -0.000 0.000 0.215 160 L C 0.510 177.411 176.870 0.052 0.000 1.108 160 L CA 0.252 55.107 54.840 0.025 0.000 0.830 160 L CB 0.133 42.207 42.059 0.025 0.000 0.959 160 L HN -0.006 nan 8.230 nan 0.000 0.457 161 I N 0.401 121.009 120.570 0.062 0.000 2.421 161 I HA -0.048 4.121 4.170 -0.000 0.000 0.291 161 I C 1.312 177.442 176.117 0.022 0.000 1.089 161 I CA 0.052 61.387 61.300 0.059 0.000 1.354 161 I CB 0.751 38.785 38.000 0.057 0.000 1.413 161 I HN 0.174 nan 8.210 nan 0.000 0.513 162 E N 4.140 124.352 120.200 0.021 0.000 2.068 162 E HA -0.217 4.132 4.350 -0.000 0.000 0.207 162 E C 0.346 176.946 176.600 -0.000 0.000 1.032 162 E CA 1.282 57.687 56.400 0.009 0.000 0.839 162 E CB 0.090 29.796 29.700 0.010 0.000 0.758 162 E HN 0.573 nan 8.360 nan 0.000 0.457 163 Q N 0.277 120.074 119.800 -0.004 0.000 2.296 163 Q HA 0.090 4.430 4.340 -0.000 0.000 0.257 163 Q C -1.747 174.244 176.000 -0.015 0.000 0.942 163 Q CA -1.704 54.093 55.803 -0.010 0.000 0.939 163 Q CB 1.098 29.829 28.738 -0.012 0.000 1.198 163 Q HN 0.156 nan 8.270 nan 0.000 0.429 164 P HA -0.167 nan 4.420 nan 0.000 0.222 164 P C 0.474 177.761 177.300 -0.023 0.000 1.147 164 P CA 1.125 64.212 63.100 -0.021 0.000 0.790 164 P CB 0.632 32.321 31.700 -0.018 0.000 0.780 165 Q N -0.249 119.538 119.800 -0.021 0.000 2.224 165 Q HA -0.035 4.304 4.340 -0.000 0.000 0.203 165 Q C 2.372 178.354 176.000 -0.030 0.000 0.970 165 Q CA 1.265 57.055 55.803 -0.023 0.000 0.865 165 Q CB -0.465 28.260 28.738 -0.022 0.000 0.922 165 Q HN 0.305 nan 8.270 nan 0.000 0.445 166 R N -0.190 120.289 120.500 -0.034 0.000 2.161 166 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 166 R C 1.953 178.224 176.300 -0.049 0.000 1.055 166 R CA 0.465 56.536 56.100 -0.049 0.000 0.996 166 R CB 0.043 30.313 30.300 -0.051 0.000 0.901 166 R HN 0.193 nan 8.270 nan 0.000 0.456 167 R N 0.961 121.438 120.500 -0.038 0.000 2.148 167 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 167 R C 1.696 177.978 176.300 -0.030 0.000 1.103 167 R CA 1.084 57.157 56.100 -0.044 0.000 0.983 167 R CB -0.058 30.205 30.300 -0.061 0.000 0.874 167 R HN 0.339 nan 8.270 nan 0.000 0.451 168 E N -0.064 120.126 120.200 -0.017 0.000 2.268 168 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 168 E C 1.722 178.343 176.600 0.036 0.000 0.995 168 E CA 1.531 57.936 56.400 0.008 0.000 0.836 168 E CB 0.027 29.728 29.700 0.001 0.000 0.763 168 E HN 0.447 nan 8.360 nan 0.000 0.491 169 T N -1.324 113.238 114.554 0.012 0.000 3.055 169 T HA 0.009 4.358 4.350 -0.000 0.000 0.265 169 T C 1.683 176.472 174.700 0.148 0.000 1.111 169 T CA 0.402 62.507 62.100 0.009 0.000 1.118 169 T CB -0.027 68.788 68.868 -0.088 0.000 0.909 169 T HN 0.087 nan 8.240 nan 0.000 0.501 170 L N -0.107 121.231 121.223 0.192 0.000 2.585 170 L HA 0.462 4.802 4.340 -0.000 0.000 0.226 170 L C 0.484 177.539 176.870 0.307 0.000 1.113 170 L CA -0.039 55.017 54.840 0.360 0.000 0.876 170 L CB 0.013 42.236 42.059 0.274 0.000 1.072 170 L HN 0.258 nan 8.230 nan 0.000 0.468 171 I N 1.230 121.935 120.570 0.224 0.000 2.301 171 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 171 I C 0.627 176.870 176.117 0.210 0.000 1.046 171 I CA -0.283 61.111 61.300 0.156 0.000 1.282 171 I CB 1.229 39.289 38.000 0.100 0.000 1.409 171 I HN -0.025 nan 8.210 nan 0.000 0.484 172 A N 5.766 128.670 122.820 0.140 0.000 2.409 172 A HA 0.553 4.873 4.320 -0.000 0.000 0.267 172 A C 0.486 178.243 177.584 0.288 0.000 1.127 172 A CA -0.520 51.659 52.037 0.237 0.000 0.795 172 A CB 0.080 19.120 19.000 0.066 0.000 1.061 172 A HN 0.724 nan 8.150 nan 0.000 0.502 173 K N 2.919 123.475 120.400 0.260 0.000 2.322 173 K HA 0.346 4.665 4.320 -0.000 0.000 0.283 173 K C 0.267 176.996 176.600 0.214 0.000 1.042 173 K CA -0.287 56.126 56.287 0.210 0.000 0.958 173 K CB 0.271 32.847 32.500 0.127 0.000 0.984 173 K HN 0.891 nan 8.250 nan 0.000 0.473 174 R N 0.962 121.556 120.500 0.158 0.000 2.438 174 R HA 0.499 4.839 4.340 -0.000 0.000 0.287 174 R C -0.078 176.174 176.300 -0.080 0.000 1.077 174 R CA 0.301 56.367 56.100 -0.058 0.000 1.034 174 R CB 0.033 30.270 30.300 -0.105 0.000 0.993 174 R HN 1.015 nan 8.270 nan 0.000 0.459 175 C N 0.290 119.499 119.300 -0.151 0.000 3.336 175 C HA 0.597 5.057 4.460 -0.000 0.000 0.339 175 C C -1.190 173.725 174.990 -0.125 0.000 1.468 175 C CA -1.026 57.933 59.018 -0.098 0.000 1.287 175 C CB 1.724 29.432 27.740 -0.054 0.000 1.682 175 C HN 0.809 nan 8.230 nan 0.000 0.451 176 E N 0.304 120.456 120.200 -0.080 0.000 2.218 176 E HA 0.580 4.930 4.350 -0.000 0.000 0.263 176 E C -1.498 175.075 176.600 -0.045 0.000 0.879 176 E CA -0.406 55.953 56.400 -0.069 0.000 0.762 176 E CB 2.261 31.927 29.700 -0.056 0.000 1.166 176 E HN 0.539 nan 8.360 nan 0.000 0.415 177 V N 4.295 124.186 119.914 -0.038 0.000 2.313 177 V HA 0.122 4.242 4.120 -0.000 0.000 0.278 177 V C -0.110 175.981 176.094 -0.005 0.000 1.017 177 V CA -0.568 61.719 62.300 -0.021 0.000 0.823 177 V CB 0.989 32.799 31.823 -0.022 0.000 1.010 177 V HN 0.843 nan 8.190 nan 0.000 0.443 178 D N 4.216 124.614 120.400 -0.003 0.000 2.870 178 D HA -0.199 4.440 4.640 -0.000 0.000 0.228 178 D C 1.239 177.540 176.300 0.001 0.000 1.147 178 D CA 1.350 55.352 54.000 0.003 0.000 0.757 178 D CB -1.025 39.784 40.800 0.014 0.000 1.091 178 D HN 1.348 nan 8.370 nan 0.000 0.429 179 G N -0.176 108.620 108.800 -0.007 0.000 2.143 179 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.249 179 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.249 179 G C 0.192 175.087 174.900 -0.009 0.000 0.981 179 G CA 0.791 45.885 45.100 -0.010 0.000 0.665 179 G HN 0.565 nan 8.290 nan 0.000 0.528 180 K N 1.061 121.457 120.400 -0.006 0.000 2.221 180 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 180 K C 0.401 176.986 176.600 -0.025 0.000 0.944 180 K CA -0.278 56.011 56.287 0.003 0.000 0.823 180 K CB 0.950 33.469 32.500 0.032 0.000 1.113 180 K HN 0.006 nan 8.250 nan 0.000 0.431 181 T N 2.736 117.270 114.554 -0.033 0.000 2.817 181 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 181 T C -0.415 174.216 174.700 -0.114 0.000 0.958 181 T CA -0.017 62.022 62.100 -0.102 0.000 1.157 181 T CB 0.487 69.302 68.868 -0.089 0.000 0.898 181 T HN 0.616 nan 8.240 nan 0.000 0.536 182 A N 3.587 126.280 122.820 -0.213 0.000 2.423 182 A HA 0.819 5.138 4.320 -0.000 0.000 0.304 182 A C -1.651 175.757 177.584 -0.293 0.000 1.104 182 A CA -0.875 51.075 52.037 -0.146 0.000 0.757 182 A CB 1.332 20.287 19.000 -0.075 0.000 1.313 182 A HN 0.776 nan 8.150 nan 0.000 0.423 183 Y N -0.007 120.329 120.300 0.059 0.000 2.386 183 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 183 Y C 0.240 176.169 175.900 0.049 0.000 1.002 183 Y CA -0.433 57.727 58.100 0.099 0.000 1.068 183 Y CB 2.020 40.607 38.460 0.211 0.000 1.203 183 Y HN 0.780 nan 8.280 nan 0.000 0.443 184 R N 3.241 123.857 120.500 0.194 0.000 2.312 184 R HA 0.502 4.842 4.340 -0.000 0.000 0.311 184 R C -1.927 174.511 176.300 0.230 0.000 1.004 184 R CA -0.515 55.645 56.100 0.100 0.000 0.902 184 R CB 0.628 30.949 30.300 0.036 0.000 1.073 184 R HN 0.630 nan 8.270 nan 0.000 0.457 185 F N 4.441 124.383 119.950 -0.013 0.000 2.646 185 F HA 0.322 4.849 4.527 -0.001 0.000 0.364 185 F C -1.299 174.584 175.800 0.139 0.000 1.137 185 F CA -1.196 56.862 58.000 0.096 0.000 1.085 185 F CB 1.086 40.208 39.000 0.203 0.000 1.331 185 F HN 0.486 nan 8.300 nan 0.000 0.472 186 D N 6.647 126.936 120.400 -0.185 0.000 2.280 186 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 186 D C 0.095 176.212 176.300 -0.305 0.000 1.129 186 D CA 0.228 54.157 54.000 -0.119 0.000 0.848 186 D CB 1.762 42.612 40.800 0.083 0.000 1.107 186 D HN 0.408 nan 8.370 nan 0.000 0.471 187 I N 2.775 123.242 120.570 -0.172 0.000 2.315 187 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 187 I C 0.673 176.835 176.117 0.076 0.000 1.006 187 I CA -0.451 60.760 61.300 -0.147 0.000 1.265 187 I CB 0.843 38.839 38.000 -0.007 0.000 1.387 187 I HN -0.036 nan 8.210 nan 0.000 0.475 188 R N 6.400 126.926 120.500 0.042 0.000 2.275 188 R HA 0.417 4.757 4.340 -0.000 0.000 0.326 188 R C 0.764 177.165 176.300 0.168 0.000 0.973 188 R CA -0.460 55.710 56.100 0.117 0.000 0.854 188 R CB 1.396 31.710 30.300 0.023 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.811 121.518 120.570 0.229 0.000 2.226 189 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 189 I C 1.105 177.350 176.117 0.213 0.000 1.100 189 I CA 1.441 62.907 61.300 0.276 0.000 1.374 189 I CB 0.026 38.081 38.000 0.092 0.000 1.057 189 I HN 0.513 nan 8.210 nan 0.000 0.413 190 Q N -0.314 119.554 119.800 0.113 0.000 2.418 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.282 190 Q C -0.260 175.755 176.000 0.024 0.000 1.044 190 Q CA 0.066 55.907 55.803 0.063 0.000 0.813 190 Q CB 2.332 31.090 28.738 0.035 0.000 1.428 190 Q HN 0.292 nan 8.270 nan 0.000 0.402 191 G N 2.106 110.910 108.800 0.006 0.000 2.481 191 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.230 191 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.230 191 G C -0.745 174.137 174.900 -0.031 0.000 1.210 191 G CA -0.008 45.081 45.100 -0.018 0.000 0.936 191 G HN 0.720 nan 8.290 nan 0.000 0.583 192 E N 1.824 121.995 120.200 -0.048 0.000 2.366 192 E HA 0.404 4.753 4.350 -0.000 0.000 0.266 192 E C 1.275 177.834 176.600 -0.069 0.000 1.015 192 E CA 0.913 57.279 56.400 -0.058 0.000 0.906 192 E CB -0.234 29.425 29.700 -0.068 0.000 0.979 192 E HN 2.328 nan 8.360 nan 0.000 0.443 193 G N 4.182 112.944 108.800 -0.064 0.000 2.198 193 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 193 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 193 G C 0.115 174.965 174.900 -0.084 0.000 1.025 193 G CA 0.611 45.667 45.100 -0.074 0.000 0.769 193 G HN 0.702 nan 8.290 nan 0.000 0.507 194 E N 0.927 121.085 120.200 -0.070 0.000 2.558 194 E HA 0.227 4.577 4.350 -0.000 0.000 0.255 194 E C 0.748 177.243 176.600 -0.174 0.000 0.968 194 E CA 0.406 56.763 56.400 -0.072 0.000 0.939 194 E CB 0.207 29.893 29.700 -0.023 0.000 0.921 194 E HN 0.264 nan 8.360 nan 0.000 0.477 195 T N 3.538 117.919 114.554 -0.288 0.000 2.928 195 T HA 0.042 4.392 4.350 -0.000 0.000 0.305 195 T C -0.044 174.135 174.700 -0.868 0.000 1.035 195 T CA -0.584 61.180 62.100 -0.561 0.000 1.145 195 T CB 0.778 69.221 68.868 -0.709 0.000 0.963 195 T HN 0.266 nan 8.240 nan 0.000 0.545 196 V N 4.733 124.260 119.914 -0.645 0.000 2.529 196 V HA 0.190 4.310 4.120 -0.000 0.000 0.292 196 V C -0.164 175.353 176.094 -0.961 0.000 1.028 196 V CA 0.190 62.116 62.300 -0.623 0.000 1.074 196 V CB -0.592 30.963 31.823 -0.446 0.000 0.958 196 V HN 0.615 nan 8.190 nan 0.000 0.481 197 F N 4.707 124.427 119.950 -0.384 0.000 2.480 197 F HA 0.704 5.231 4.527 -0.000 0.000 0.329 197 F C -0.096 175.502 175.800 -0.337 0.000 1.091 197 F CA -0.866 56.924 58.000 -0.350 0.000 0.972 197 F CB 1.415 40.317 39.000 -0.164 0.000 1.150 197 F HN 0.257 nan 8.300 nan 0.000 0.467 198 F N 0.638 120.779 119.950 0.318 0.000 2.497 198 F HA 0.492 5.019 4.527 -0.001 0.000 0.331 198 F C -0.189 175.669 175.800 0.096 0.000 1.060 198 F CA -1.092 57.047 58.000 0.230 0.000 0.989 198 F CB 1.140 40.345 39.000 0.343 0.000 1.245 198 F HN 0.260 nan 8.300 nan 0.000 0.486 199 D N 0.825 121.401 120.400 0.293 0.000 2.896 199 D HA 0.567 5.207 4.640 -0.000 0.000 0.241 199 D C -1.250 175.095 176.300 0.075 0.000 1.188 199 D CA -0.205 53.803 54.000 0.013 0.000 0.879 199 D CB 1.217 42.042 40.800 0.042 0.000 1.553 199 D HN 0.308 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.961 119.950 0.018 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 200 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574