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 2pcd_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 1.397 121.969 120.570 0.002 0.000 2.441 2 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 2 I C 0.229 176.348 176.117 0.002 0.000 1.049 2 I CA 0.001 61.302 61.300 0.002 0.000 1.381 2 I CB 0.568 38.570 38.000 0.003 0.000 1.409 2 I HN 0.281 nan 8.210 nan 0.000 0.523 3 E N 5.935 126.136 120.200 0.002 0.000 2.224 3 E HA 0.414 4.764 4.350 -0.000 0.000 0.265 3 E C -0.735 175.866 176.600 0.002 0.000 0.878 3 E CA -0.881 55.520 56.400 0.002 0.000 0.759 3 E CB 2.790 32.490 29.700 0.001 0.000 1.164 3 E HN 0.207 nan 8.360 nan 0.000 0.414 4 L N 1.434 122.658 121.223 0.002 0.000 2.642 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.229 4 L C 0.472 177.343 176.870 0.002 0.000 1.179 4 L CA -0.600 54.242 54.840 0.002 0.000 0.834 4 L CB 0.086 42.147 42.059 0.003 0.000 1.515 4 L HN 0.449 nan 8.230 nan 0.000 0.512 5 L N 1.469 122.693 121.223 0.001 0.000 2.439 5 L HA 0.238 4.578 4.340 -0.000 0.000 0.269 5 L C -1.843 175.028 176.870 0.002 0.000 1.179 5 L CA -1.668 53.172 54.840 0.001 0.000 0.828 5 L CB -0.185 41.874 42.059 0.001 0.000 1.106 5 L HN 0.471 nan 8.230 nan 0.000 0.467 6 P HA 0.106 nan 4.420 nan 0.000 0.275 6 P C -0.595 176.707 177.300 0.003 0.000 1.227 6 P CA -0.466 62.635 63.100 0.002 0.000 0.781 6 P CB 0.616 32.316 31.700 0.001 0.000 0.906 7 E N 1.132 121.335 120.200 0.005 0.000 2.390 7 E HA 0.088 4.438 4.350 -0.000 0.000 0.261 7 E C -0.488 176.117 176.600 0.008 0.000 1.076 7 E CA -0.324 56.081 56.400 0.008 0.000 0.905 7 E CB 0.440 30.147 29.700 0.012 0.000 0.984 7 E HN 0.333 nan 8.360 nan 0.000 0.427 8 T N 5.475 120.035 114.554 0.010 0.000 2.867 8 T HA 0.120 4.469 4.350 -0.000 0.000 0.297 8 T C -2.189 172.520 174.700 0.015 0.000 0.989 8 T CA -0.892 61.214 62.100 0.010 0.000 1.159 8 T CB 0.489 69.363 68.868 0.009 0.000 0.928 8 T HN 0.392 nan 8.240 nan 0.000 0.538 9 P HA 0.175 nan 4.420 nan 0.000 0.268 9 P C -0.291 177.023 177.300 0.023 0.000 1.205 9 P CA -0.285 62.822 63.100 0.012 0.000 0.771 9 P CB 0.515 32.219 31.700 0.006 0.000 0.858 10 S N 2.032 117.749 115.700 0.029 0.000 2.601 10 S HA 0.262 4.732 4.470 -0.000 0.000 0.271 10 S C -0.592 174.031 174.600 0.038 0.000 1.305 10 S CA -0.428 57.804 58.200 0.053 0.000 1.022 10 S CB -0.011 63.226 63.200 0.061 0.000 0.940 10 S HN 0.287 nan 8.310 nan 0.000 0.525 11 Q N 1.434 121.264 119.800 0.050 0.000 2.421 11 Q HA 0.272 4.612 4.340 -0.000 0.000 0.280 11 Q C -0.298 175.734 176.000 0.052 0.000 1.085 11 Q CA -0.640 55.184 55.803 0.034 0.000 0.807 11 Q CB 1.604 30.353 28.738 0.020 0.000 1.405 11 Q HN 0.783 nan 8.270 nan 0.000 0.419 12 T N -0.088 114.487 114.554 0.035 0.000 2.855 12 T HA 0.134 4.484 4.350 -0.000 0.000 0.322 12 T C 1.116 175.844 174.700 0.047 0.000 1.088 12 T CA 0.856 62.982 62.100 0.044 0.000 1.104 12 T CB 0.492 69.367 68.868 0.012 0.000 0.996 12 T HN 0.651 nan 8.240 nan 0.000 0.549 13 A N 2.667 125.527 122.820 0.065 0.000 2.072 13 A HA 0.515 4.834 4.320 -0.000 0.000 0.216 13 A C 1.458 179.014 177.584 -0.047 0.000 1.156 13 A CA 1.007 53.048 52.037 0.006 0.000 0.701 13 A CB -1.313 17.703 19.000 0.028 0.000 0.816 13 A HN 1.973 nan 8.150 nan 0.000 0.458 14 G N -1.020 107.755 108.800 -0.043 0.000 2.828 14 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.463 14 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.463 14 G C -1.326 173.465 174.900 -0.182 0.000 1.394 14 G CA -0.152 44.897 45.100 -0.086 0.000 0.862 14 G HN 0.196 nan 8.290 nan 0.000 0.540 15 P HA 0.024 nan 4.420 nan 0.000 0.225 15 P C 0.664 177.561 177.300 -0.672 0.000 1.156 15 P CA 1.444 64.223 63.100 -0.535 0.000 0.787 15 P CB 0.016 31.324 31.700 -0.654 0.000 0.802 16 Y N -1.194 119.056 120.300 -0.084 0.000 2.625 16 Y HA 0.169 4.719 4.550 -0.001 0.000 0.285 16 Y C 2.178 177.997 175.900 -0.136 0.000 1.168 16 Y CA -0.779 57.269 58.100 -0.087 0.000 1.250 16 Y CB -0.912 37.521 38.460 -0.045 0.000 1.130 16 Y HN -0.240 nan 8.280 nan 0.000 0.526 17 V N 0.121 119.944 119.914 -0.153 0.000 2.380 17 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 17 V C 1.932 177.940 176.094 -0.144 0.000 1.063 17 V CA 2.429 64.601 62.300 -0.214 0.000 1.055 17 V CB -0.275 31.359 31.823 -0.314 0.000 0.657 17 V HN 0.616 nan 8.190 nan 0.000 0.455 18 H N 0.169 119.226 119.070 -0.022 0.000 2.390 18 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 18 H C 2.261 177.576 175.328 -0.021 0.000 1.106 18 H CA 1.918 57.970 56.048 0.008 0.000 1.297 18 H CB -0.292 29.518 29.762 0.081 0.000 1.375 18 H HN 0.672 nan 8.280 nan 0.000 0.509 19 I N -1.286 119.354 120.570 0.117 0.000 2.567 19 I HA -0.032 4.138 4.170 -0.000 0.000 0.257 19 I C 2.143 178.255 176.117 -0.010 0.000 1.184 19 I CA 1.670 62.998 61.300 0.046 0.000 1.451 19 I CB -0.034 37.987 38.000 0.035 0.000 1.089 19 I HN 0.152 nan 8.210 nan 0.000 0.441 20 G N 1.155 109.930 108.800 -0.042 0.000 2.743 20 G HA2 0.278 4.238 3.960 -0.000 0.000 0.206 20 G HA3 0.278 4.238 3.960 -0.000 0.000 0.206 20 G C 1.305 176.140 174.900 -0.108 0.000 1.115 20 G CA 0.000 45.051 45.100 -0.083 0.000 0.782 20 G HN 0.397 nan 8.290 nan 0.000 0.524 21 L N -0.173 120.962 121.223 -0.147 0.000 2.966 21 L HA 0.559 4.899 4.340 -0.000 0.000 0.262 21 L C 0.653 177.581 176.870 0.097 0.000 1.165 21 L CA 0.097 54.858 54.840 -0.131 0.000 0.978 21 L CB 1.067 42.743 42.059 -0.639 0.000 1.337 21 L HN 0.165 nan 8.230 nan 0.000 0.563 22 A N -0.118 122.732 122.820 0.050 0.000 3.399 22 A HA 0.416 4.736 4.320 -0.000 0.000 0.262 22 A C 0.377 177.851 177.584 -0.183 0.000 1.145 22 A CA -0.341 51.658 52.037 -0.064 0.000 0.916 22 A CB 0.021 19.133 19.000 0.186 0.000 1.360 22 A HN 0.067 nan 8.150 nan 0.000 0.628 23 L N 0.498 121.615 121.223 -0.176 0.000 1.956 23 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 23 L C 2.471 179.227 176.870 -0.191 0.000 1.073 23 L CA 2.670 57.428 54.840 -0.138 0.000 0.762 23 L CB -0.733 41.266 42.059 -0.100 0.000 0.889 23 L HN 0.831 nan 8.230 nan 0.000 0.433 24 E N -0.345 119.670 120.200 -0.309 0.000 2.035 24 E HA -0.329 4.021 4.350 -0.000 0.000 0.204 24 E C 2.165 178.612 176.600 -0.254 0.000 1.025 24 E CA 1.835 58.054 56.400 -0.302 0.000 0.835 24 E CB -0.327 29.083 29.700 -0.484 0.000 0.764 24 E HN 0.411 nan 8.360 nan 0.000 0.457 25 A N 0.568 123.150 122.820 -0.397 0.000 1.997 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 25 A C 2.346 179.857 177.584 -0.122 0.000 1.172 25 A CA 2.207 54.111 52.037 -0.222 0.000 0.645 25 A CB -0.934 17.917 19.000 -0.248 0.000 0.813 25 A HN 0.476 nan 8.150 nan 0.000 0.454 26 A N -1.917 120.845 122.820 -0.098 0.000 2.067 26 A HA 0.372 4.691 4.320 -0.000 0.000 0.217 26 A C 1.942 179.541 177.584 0.025 0.000 1.156 26 A CA 1.358 53.418 52.037 0.039 0.000 0.683 26 A CB -0.922 18.117 19.000 0.064 0.000 0.808 26 A HN 2.014 nan 8.150 nan 0.000 0.455 27 G N -0.854 107.931 108.800 -0.025 0.000 2.182 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 27 G C -0.327 174.564 174.900 -0.014 0.000 1.042 27 G CA 0.232 45.324 45.100 -0.013 0.000 0.775 27 G HN 0.485 nan 8.290 nan 0.000 0.501 28 N N 0.484 119.167 118.700 -0.029 0.000 2.335 28 N HA 0.625 5.364 4.740 -0.000 0.000 0.304 28 N C -2.243 173.243 175.510 -0.039 0.000 1.135 28 N CA -1.618 51.416 53.050 -0.026 0.000 0.817 28 N CB 1.884 40.358 38.487 -0.022 0.000 1.294 28 N HN 0.042 nan 8.380 nan 0.000 0.497 29 P HA -0.015 nan 4.420 nan 0.000 0.264 29 P C -0.384 176.892 177.300 -0.040 0.000 1.179 29 P CA 0.240 63.321 63.100 -0.031 0.000 0.763 29 P CB 0.092 31.779 31.700 -0.023 0.000 0.806 30 T N 1.292 115.821 114.554 -0.042 0.000 2.952 30 T HA 0.581 4.930 4.350 -0.000 0.000 0.286 30 T C 0.473 175.159 174.700 -0.023 0.000 1.024 30 T CA -0.960 61.112 62.100 -0.046 0.000 1.029 30 T CB 1.569 70.398 68.868 -0.065 0.000 1.094 30 T HN 0.255 nan 8.240 nan 0.000 0.515 31 R N 0.014 120.506 120.500 -0.014 0.000 2.527 31 R HA 0.351 4.690 4.340 -0.000 0.000 0.243 31 R C 1.070 177.378 176.300 0.012 0.000 1.206 31 R CA -0.823 55.277 56.100 0.000 0.000 1.134 31 R CB 0.202 30.504 30.300 0.003 0.000 1.347 31 R HN 0.618 nan 8.270 nan 0.000 0.580 32 D N 0.961 121.372 120.400 0.019 0.000 2.103 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 32 D C -0.068 176.259 176.300 0.045 0.000 0.997 32 D CA 1.742 55.759 54.000 0.028 0.000 0.833 32 D CB 0.228 41.045 40.800 0.028 0.000 0.961 32 D HN 0.338 nan 8.370 nan 0.000 0.447 33 Q N 0.499 120.333 119.800 0.056 0.000 2.322 33 Q HA 0.347 4.686 4.340 -0.000 0.000 0.265 33 Q C -0.690 175.369 176.000 0.098 0.000 0.985 33 Q CA -0.472 55.386 55.803 0.090 0.000 0.849 33 Q CB 2.269 31.069 28.738 0.104 0.000 1.274 33 Q HN 0.017 nan 8.270 nan 0.000 0.449 34 E N 2.439 122.716 120.200 0.129 0.000 2.293 34 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 34 E C -0.832 175.913 176.600 0.242 0.000 0.879 34 E CA -0.754 55.729 56.400 0.138 0.000 0.756 34 E CB 2.385 32.135 29.700 0.084 0.000 1.208 34 E HN 0.534 nan 8.360 nan 0.000 0.428 35 I N 2.431 123.149 120.570 0.246 0.000 2.337 35 I HA 0.257 4.426 4.170 -0.000 0.000 0.291 35 I C 0.319 176.711 176.117 0.459 0.000 1.046 35 I CA -0.154 61.332 61.300 0.310 0.000 1.324 35 I CB 0.683 38.771 38.000 0.147 0.000 1.409 35 I HN 0.289 nan 8.210 nan 0.000 0.494 36 W N 5.933 127.324 121.300 0.152 0.000 3.878 36 W HA 0.195 4.854 4.660 -0.001 0.000 0.372 36 W C 0.359 176.926 176.519 0.079 0.000 1.166 36 W CA -0.561 56.846 57.345 0.104 0.000 0.923 36 W CB 1.219 30.742 29.460 0.106 0.000 1.827 36 W HN 0.533 nan 8.180 nan 0.000 0.625 37 N N 1.754 120.094 118.700 -0.600 0.000 2.362 37 N HA -0.022 4.718 4.740 -0.000 0.000 0.204 37 N C -0.181 175.293 175.510 -0.059 0.000 1.166 37 N CA 0.051 52.809 53.050 -0.486 0.000 0.831 37 N CB -0.213 37.803 38.487 -0.784 0.000 1.008 37 N HN 0.271 nan 8.380 nan 0.000 0.472 38 R N 0.573 121.118 120.500 0.076 0.000 2.287 38 R HA 0.273 4.613 4.340 -0.000 0.000 0.316 38 R C -0.074 176.274 176.300 0.079 0.000 1.050 38 R CA -0.483 55.704 56.100 0.145 0.000 0.983 38 R CB 0.350 30.741 30.300 0.152 0.000 1.140 38 R HN -0.064 nan 8.270 nan 0.000 0.528 39 L N 2.678 123.927 121.223 0.044 0.000 2.179 39 L HA 0.275 4.614 4.340 -0.000 0.000 0.208 39 L C 0.703 177.544 176.870 -0.049 0.000 1.096 39 L CA 1.262 56.059 54.840 -0.073 0.000 0.779 39 L CB 0.036 42.033 42.059 -0.102 0.000 0.922 39 L HN 0.673 nan 8.230 nan 0.000 0.443 40 A N -0.745 122.150 122.820 0.124 0.000 2.355 40 A HA 0.580 4.899 4.320 -0.000 0.000 0.317 40 A C -0.355 177.337 177.584 0.180 0.000 1.094 40 A CA -0.652 51.506 52.037 0.202 0.000 0.764 40 A CB 0.768 19.849 19.000 0.136 0.000 1.230 40 A HN 0.021 nan 8.150 nan 0.000 0.448 41 K N 2.537 123.039 120.400 0.170 0.000 2.118 41 K HA 0.341 4.661 4.320 -0.000 0.000 0.264 41 K C -1.830 174.903 176.600 0.222 0.000 1.000 41 K CA -1.794 54.580 56.287 0.144 0.000 0.929 41 K CB 0.946 33.501 32.500 0.091 0.000 1.021 41 K HN 0.307 nan 8.250 nan 0.000 0.463 42 P HA -0.243 nan 4.420 nan 0.000 0.218 42 P C 0.064 177.353 177.300 -0.019 0.000 1.147 42 P CA 1.444 64.554 63.100 0.018 0.000 0.827 42 P CB 0.066 31.744 31.700 -0.037 0.000 0.778 43 D N -1.742 118.693 120.400 0.058 0.000 2.561 43 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 43 D C 0.006 176.366 176.300 0.101 0.000 1.198 43 D CA -0.353 53.671 54.000 0.041 0.000 0.826 43 D CB -0.064 40.749 40.800 0.022 0.000 0.992 43 D HN 0.006 nan 8.370 nan 0.000 0.490 44 A N 1.973 124.926 122.820 0.222 0.000 2.301 44 A HA 0.539 4.858 4.320 -0.000 0.000 0.312 44 A C -2.281 175.418 177.584 0.192 0.000 1.182 44 A CA -1.382 50.756 52.037 0.169 0.000 0.826 44 A CB 0.825 19.915 19.000 0.150 0.000 1.134 44 A HN 0.080 nan 8.150 nan 0.000 0.501 45 P HA 0.410 nan 4.420 nan 0.000 0.270 45 P C 0.441 177.691 177.300 -0.084 0.000 1.223 45 P CA 1.132 64.227 63.100 -0.009 0.000 0.785 45 P CB 0.665 32.324 31.700 -0.067 0.000 0.923 46 G N 0.374 109.135 108.800 -0.065 0.000 2.555 46 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.686 46 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.686 46 G C -0.974 173.915 174.900 -0.018 0.000 1.275 46 G CA -0.644 44.378 45.100 -0.131 0.000 0.871 46 G HN 0.731 nan 8.290 nan 0.000 0.603 47 E N 0.728 120.890 120.200 -0.064 0.000 2.029 47 E HA 0.234 4.583 4.350 -0.000 0.000 0.276 47 E C 0.543 177.160 176.600 0.029 0.000 1.163 47 E CA -0.522 55.885 56.400 0.011 0.000 0.909 47 E CB -0.099 29.576 29.700 -0.041 0.000 1.046 47 E HN 0.503 nan 8.360 nan 0.000 0.406 48 H N 5.123 124.176 119.070 -0.030 0.000 3.001 48 H HA 0.117 4.673 4.556 -0.000 0.000 0.334 48 H C 0.504 175.855 175.328 0.038 0.000 1.034 48 H CA 0.614 56.669 56.048 0.011 0.000 1.420 48 H CB 0.510 30.290 29.762 0.029 0.000 1.405 48 H HN 0.527 nan 8.280 nan 0.000 0.593 49 I N 0.609 121.257 120.570 0.129 0.000 3.102 49 I HA 0.359 4.529 4.170 -0.000 0.000 0.310 49 I C -1.836 174.374 176.117 0.154 0.000 1.246 49 I CA -1.297 60.095 61.300 0.153 0.000 0.979 49 I CB 2.501 40.619 38.000 0.197 0.000 1.267 49 I HN 0.276 nan 8.210 nan 0.000 0.451 50 L N 4.186 125.498 121.223 0.149 0.000 2.333 50 L HA 0.677 5.017 4.340 -0.000 0.000 0.280 50 L C -1.607 175.326 176.870 0.105 0.000 1.004 50 L CA -0.470 54.413 54.840 0.071 0.000 0.820 50 L CB 1.504 43.601 42.059 0.064 0.000 1.247 50 L HN 0.640 nan 8.230 nan 0.000 0.416 51 L N 6.351 127.604 121.223 0.050 0.000 2.346 51 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 51 L C -0.828 175.971 176.870 -0.119 0.000 1.007 51 L CA -0.854 54.053 54.840 0.112 0.000 0.818 51 L CB 1.934 44.150 42.059 0.262 0.000 1.284 51 L HN 0.622 nan 8.230 nan 0.000 0.424 52 L N 0.627 121.657 121.223 -0.323 0.000 2.568 52 L HA 1.040 5.380 4.340 -0.000 0.000 0.257 52 L C -0.881 175.410 176.870 -0.966 0.000 1.024 52 L CA -0.237 54.142 54.840 -0.770 0.000 0.854 52 L CB 1.598 43.415 42.059 -0.403 0.000 1.460 52 L HN 0.668 nan 8.230 nan 0.000 0.409 53 G N 0.830 108.824 108.800 -1.344 0.000 2.356 53 G HA2 0.466 4.425 3.960 -0.000 0.000 0.294 53 G HA3 0.466 4.425 3.960 -0.000 0.000 0.294 53 G C -2.123 172.384 174.900 -0.655 0.000 1.423 53 G CA -0.585 44.050 45.100 -0.776 0.000 0.806 53 G HN 0.807 nan 8.290 nan 0.000 0.527 54 Q N -1.432 118.241 119.800 -0.212 0.000 2.445 54 Q HA 0.734 5.074 4.340 -0.000 0.000 0.281 54 Q C -1.062 174.897 176.000 -0.069 0.000 1.101 54 Q CA -1.097 54.611 55.803 -0.158 0.000 0.833 54 Q CB 3.129 31.713 28.738 -0.257 0.000 1.416 54 Q HN 0.423 nan 8.270 nan 0.000 0.451 55 V N 1.265 121.057 119.914 -0.203 0.000 2.487 55 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 55 V C -1.385 174.479 176.094 -0.383 0.000 1.028 55 V CA -0.827 61.397 62.300 -0.126 0.000 0.860 55 V CB 0.626 32.463 31.823 0.024 0.000 0.991 55 V HN 0.601 nan 8.190 nan 0.000 0.427 56 Y N 2.215 122.537 120.300 0.036 0.000 2.487 56 Y HA 0.618 5.167 4.550 -0.001 0.000 0.337 56 Y C 0.351 176.264 175.900 0.021 0.000 1.076 56 Y CA -1.006 57.107 58.100 0.022 0.000 1.115 56 Y CB 1.465 39.921 38.460 -0.006 0.000 1.235 56 Y HN 0.829 nan 8.280 nan 0.000 0.468 57 D N -0.438 120.060 120.400 0.164 0.000 2.478 57 D HA 0.247 4.886 4.640 -0.000 0.000 0.263 57 D C 1.330 177.669 176.300 0.065 0.000 1.153 57 D CA -0.592 53.463 54.000 0.092 0.000 1.038 57 D CB 0.649 41.494 40.800 0.075 0.000 1.120 57 D HN 0.651 nan 8.370 nan 0.000 0.564 58 G N -0.829 107.988 108.800 0.029 0.000 2.498 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 58 G C 0.957 175.826 174.900 -0.051 0.000 1.119 58 G CA 0.210 45.309 45.100 -0.002 0.000 0.766 58 G HN 0.471 nan 8.290 nan 0.000 0.552 59 N N 0.263 118.904 118.700 -0.099 0.000 2.336 59 N HA 0.108 4.848 4.740 -0.000 0.000 0.189 59 N C 1.696 176.931 175.510 -0.458 0.000 1.113 59 N CA 0.837 53.730 53.050 -0.261 0.000 0.858 59 N CB 0.483 38.807 38.487 -0.271 0.000 0.970 59 N HN 0.372 nan 8.380 nan 0.000 0.471 60 G N 0.486 109.148 108.800 -0.230 0.000 2.159 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 60 G C -0.299 174.644 174.900 0.071 0.000 0.977 60 G CA 0.001 45.029 45.100 -0.119 0.000 0.652 60 G HN 0.545 nan 8.290 nan 0.000 0.531 61 H N -0.558 118.633 119.070 0.201 0.000 2.481 61 H HA 0.593 5.148 4.556 -0.000 0.000 0.339 61 H C 1.003 176.401 175.328 0.118 0.000 1.131 61 H CA -1.008 55.139 56.048 0.165 0.000 1.301 61 H CB 1.155 30.972 29.762 0.092 0.000 1.476 61 H HN 0.171 nan 8.280 nan 0.000 0.529 62 L N 2.437 123.744 121.223 0.139 0.000 2.461 62 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 62 L C -0.281 176.542 176.870 -0.078 0.000 1.197 62 L CA -0.278 54.483 54.840 -0.132 0.000 0.836 62 L CB 0.562 42.545 42.059 -0.127 0.000 1.105 62 L HN 0.363 nan 8.230 nan 0.000 0.477 63 V N 4.455 124.286 119.914 -0.139 0.000 2.347 63 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 63 V C 0.648 176.647 176.094 -0.158 0.000 1.021 63 V CA -0.326 61.913 62.300 -0.102 0.000 0.847 63 V CB 1.214 33.005 31.823 -0.053 0.000 0.990 63 V HN 0.699 nan 8.190 nan 0.000 0.444 64 R N 2.531 122.855 120.500 -0.294 0.000 2.586 64 R HA 0.203 4.543 4.340 -0.000 0.000 0.336 64 R C -0.236 175.795 176.300 -0.449 0.000 1.060 64 R CA 0.086 55.903 56.100 -0.472 0.000 1.079 64 R CB 0.296 29.961 30.300 -1.058 0.000 1.317 64 R HN 0.888 nan 8.270 nan 0.000 0.568 65 D N -1.450 118.840 120.400 -0.184 0.000 2.651 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.280 65 D C 0.113 176.436 176.300 0.039 0.000 1.496 65 D CA -0.347 53.620 54.000 -0.056 0.000 0.792 65 D CB -0.038 40.690 40.800 -0.119 0.000 1.144 65 D HN -0.034 nan 8.370 nan 0.000 0.470 66 S N -0.237 115.545 115.700 0.135 0.000 2.632 66 S HA 0.659 5.129 4.470 -0.000 0.000 0.267 66 S C -0.403 174.433 174.600 0.393 0.000 1.276 66 S CA -0.756 57.563 58.200 0.198 0.000 0.998 66 S CB 1.117 64.385 63.200 0.114 0.000 0.953 66 S HN 0.229 nan 8.310 nan 0.000 0.547 67 F N 1.086 121.148 119.950 0.187 0.000 2.574 67 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 67 F C -2.033 173.875 175.800 0.179 0.000 1.130 67 F CA -1.097 57.029 58.000 0.210 0.000 0.936 67 F CB 1.186 40.299 39.000 0.189 0.000 1.219 67 F HN 0.586 nan 8.300 nan 0.000 0.445 68 L N 4.942 125.733 121.223 -0.720 0.000 2.370 68 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 68 L C -0.974 175.424 176.870 -0.786 0.000 1.002 68 L CA -0.472 54.011 54.840 -0.594 0.000 0.818 68 L CB 2.351 44.041 42.059 -0.616 0.000 1.325 68 L HN 0.570 nan 8.230 nan 0.000 0.418 69 E N 1.571 121.531 120.200 -0.400 0.000 2.222 69 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 69 E C -1.340 175.133 176.600 -0.213 0.000 0.884 69 E CA -0.862 55.336 56.400 -0.337 0.000 0.764 69 E CB 3.034 32.741 29.700 0.011 0.000 1.169 69 E HN 0.377 nan 8.360 nan 0.000 0.413 70 V N -0.619 119.103 119.914 -0.319 0.000 2.823 70 V HA 0.666 4.785 4.120 -0.000 0.000 0.312 70 V C -1.090 175.068 176.094 0.106 0.000 1.072 70 V CA -0.886 61.353 62.300 -0.102 0.000 0.937 70 V CB 2.291 33.996 31.823 -0.196 0.000 1.013 70 V HN 0.827 nan 8.190 nan 0.000 0.430 71 W N 5.267 126.591 121.300 0.041 0.000 3.042 71 W HA 0.702 5.362 4.660 0.000 0.000 0.337 71 W C -1.476 175.176 176.519 0.222 0.000 1.086 71 W CA -0.430 57.031 57.345 0.193 0.000 1.236 71 W CB 2.179 31.790 29.460 0.252 0.000 1.381 71 W HN 1.056 nan 8.180 nan 0.000 0.472 72 Q N 3.718 123.387 119.800 -0.219 0.000 2.534 72 Q HA 0.756 5.096 4.340 -0.000 0.000 0.290 72 Q C -1.513 174.108 176.000 -0.631 0.000 0.991 72 Q CA -0.971 54.660 55.803 -0.288 0.000 0.783 72 Q CB 1.849 30.494 28.738 -0.154 0.000 1.470 72 Q HN 0.398 nan 8.270 nan 0.000 0.406 73 A N 1.102 123.364 122.820 -0.930 0.000 2.287 73 A HA 0.470 4.789 4.320 -0.000 0.000 0.273 73 A C -0.278 177.002 177.584 -0.507 0.000 1.091 73 A CA 0.087 51.520 52.037 -1.008 0.000 0.817 73 A CB 0.071 18.474 19.000 -0.995 0.000 1.069 73 A HN 0.866 nan 8.150 nan 0.000 0.492 74 D N 0.109 120.224 120.400 -0.474 0.000 2.376 74 D HA 0.373 5.012 4.640 -0.000 0.000 0.268 74 D C 1.097 177.034 176.300 -0.605 0.000 1.252 74 D CA 0.253 53.744 54.000 -0.849 0.000 1.041 74 D CB -0.011 40.330 40.800 -0.764 0.000 1.109 74 D HN 0.431 nan 8.370 nan 0.000 0.552 75 A N -0.891 121.588 122.820 -0.569 0.000 2.066 75 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 75 A C 1.376 178.795 177.584 -0.275 0.000 1.157 75 A CA 0.639 52.449 52.037 -0.378 0.000 0.670 75 A CB -0.634 18.169 19.000 -0.328 0.000 0.804 75 A HN 0.495 nan 8.150 nan 0.000 0.453 76 N N -0.134 118.412 118.700 -0.257 0.000 2.313 76 N HA 0.168 4.908 4.740 -0.000 0.000 0.207 76 N C 0.951 176.355 175.510 -0.176 0.000 1.141 76 N CA 0.835 53.778 53.050 -0.178 0.000 0.830 76 N CB 0.288 38.693 38.487 -0.137 0.000 1.008 76 N HN 0.566 nan 8.380 nan 0.000 0.481 77 G N 0.975 109.633 108.800 -0.236 0.000 2.176 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 77 G C -0.346 174.404 174.900 -0.250 0.000 1.024 77 G CA 0.028 44.982 45.100 -0.244 0.000 0.755 77 G HN 0.429 nan 8.290 nan 0.000 0.507 78 E N -0.964 119.075 120.200 -0.268 0.000 2.212 78 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 78 E C -1.001 175.449 176.600 -0.251 0.000 0.902 78 E CA -1.010 55.281 56.400 -0.182 0.000 0.779 78 E CB 1.366 31.022 29.700 -0.074 0.000 1.172 78 E HN 0.219 nan 8.360 nan 0.000 0.409 79 Y N 1.791 122.047 120.300 -0.073 0.000 2.383 79 Y HA 0.063 4.612 4.550 -0.000 0.000 0.344 79 Y C 0.279 176.172 175.900 -0.012 0.000 0.986 79 Y CA -0.407 57.612 58.100 -0.136 0.000 1.175 79 Y CB 0.858 39.262 38.460 -0.093 0.000 1.152 79 Y HN 0.188 nan 8.280 nan 0.000 0.511 80 Q N 4.091 123.964 119.800 0.121 0.000 2.441 80 Q HA 0.063 4.403 4.340 -0.000 0.000 0.234 80 Q C 0.375 176.536 176.000 0.270 0.000 1.078 80 Q CA -0.203 55.700 55.803 0.166 0.000 0.907 80 Q CB 0.713 29.538 28.738 0.144 0.000 1.269 80 Q HN 0.803 nan 8.270 nan 0.000 0.502 81 D N 0.463 121.071 120.400 0.348 0.000 2.289 81 D HA -0.059 4.581 4.640 -0.000 0.000 0.207 81 D C 0.257 176.722 176.300 0.274 0.000 0.966 81 D CA 0.119 54.373 54.000 0.424 0.000 0.868 81 D CB 0.201 41.214 40.800 0.355 0.000 0.943 81 D HN 0.284 nan 8.370 nan 0.000 0.514 82 A N 0.675 123.611 122.820 0.192 0.000 2.544 82 A HA 0.177 4.496 4.320 -0.000 0.000 0.301 82 A C -0.823 176.853 177.584 0.153 0.000 1.368 82 A CA -0.492 51.633 52.037 0.145 0.000 1.045 82 A CB -1.121 17.938 19.000 0.098 0.000 1.129 82 A HN 0.287 nan 8.150 nan 0.000 0.540 83 Y N 3.936 124.287 120.300 0.086 0.000 2.537 83 Y HA 0.262 4.812 4.550 -0.000 0.000 0.339 83 Y C 0.265 176.204 175.900 0.065 0.000 1.066 83 Y CA 0.675 58.827 58.100 0.087 0.000 1.357 83 Y CB 0.243 38.761 38.460 0.097 0.000 1.175 83 Y HN 0.720 nan 8.280 nan 0.000 0.525 84 N N 5.938 124.442 118.700 -0.326 0.000 2.324 84 N HA 0.156 4.896 4.740 -0.000 0.000 0.285 84 N C -0.084 175.241 175.510 -0.308 0.000 1.076 84 N CA -0.461 52.484 53.050 -0.175 0.000 0.864 84 N CB 1.487 39.943 38.487 -0.051 0.000 1.632 84 N HN 0.823 nan 8.380 nan 0.000 0.478 85 L N 1.967 123.098 121.223 -0.153 0.000 2.275 85 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 85 L C 1.599 178.434 176.870 -0.058 0.000 1.119 85 L CA 1.035 55.818 54.840 -0.094 0.000 0.790 85 L CB 0.005 42.081 42.059 0.028 0.000 0.919 85 L HN 0.598 nan 8.230 nan 0.000 0.443 86 E N -0.310 119.864 120.200 -0.043 0.000 2.216 86 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 86 E C 0.378 176.962 176.600 -0.026 0.000 0.988 86 E CA -0.145 56.244 56.400 -0.019 0.000 0.834 86 E CB 0.043 29.740 29.700 -0.005 0.000 0.772 86 E HN 0.445 nan 8.360 nan 0.000 0.479 87 N N 0.568 119.232 118.700 -0.060 0.000 2.305 87 N HA -0.072 4.668 4.740 -0.000 0.000 0.232 87 N C 0.497 176.001 175.510 -0.010 0.000 1.274 87 N CA 0.489 53.515 53.050 -0.041 0.000 0.870 87 N CB 0.515 38.949 38.487 -0.088 0.000 1.105 87 N HN 0.077 nan 8.380 nan 0.000 0.436 88 A N 0.429 123.274 122.820 0.041 0.000 2.081 88 A HA 0.115 4.434 4.320 -0.000 0.000 0.214 88 A C 0.224 177.902 177.584 0.156 0.000 1.158 88 A CA 0.619 52.706 52.037 0.083 0.000 0.724 88 A CB -0.113 18.942 19.000 0.091 0.000 0.826 88 A HN 0.565 nan 8.150 nan 0.000 0.463 89 F N 0.074 119.997 119.950 -0.046 0.000 2.574 89 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 89 F C -1.633 174.126 175.800 -0.069 0.000 1.130 89 F CA -1.219 56.743 58.000 -0.063 0.000 0.936 89 F CB 1.417 40.366 39.000 -0.085 0.000 1.219 89 F HN -0.082 nan 8.300 nan 0.000 0.445 90 N N 3.354 121.458 118.700 -0.993 0.000 2.284 90 N HA 0.216 4.956 4.740 -0.000 0.000 0.300 90 N C -0.052 174.849 175.510 -1.016 0.000 1.047 90 N CA -0.399 52.232 53.050 -0.698 0.000 0.821 90 N CB 2.191 40.389 38.487 -0.481 0.000 1.337 90 N HN 0.634 nan 8.380 nan 0.000 0.482 91 S N 0.757 116.183 115.700 -0.457 0.000 2.453 91 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 91 S C 0.225 174.872 174.600 0.078 0.000 1.005 91 S CA 0.588 58.594 58.200 -0.323 0.000 0.949 91 S CB -0.057 62.927 63.200 -0.360 0.000 0.774 91 S HN 0.496 nan 8.310 nan 0.000 0.510 92 F N 0.584 120.683 119.950 0.248 0.000 2.458 92 F HA 0.675 5.202 4.527 -0.000 0.000 0.330 92 F C 0.308 176.246 175.800 0.230 0.000 1.082 92 F CA -0.440 57.789 58.000 0.381 0.000 0.995 92 F CB 1.413 40.667 39.000 0.425 0.000 1.170 92 F HN -0.002 nan 8.300 nan 0.000 0.478 93 G N 4.292 112.639 108.800 -0.756 0.000 2.660 93 G HA2 0.628 4.588 3.960 -0.000 0.000 0.290 93 G HA3 0.628 4.588 3.960 -0.000 0.000 0.290 93 G C -1.960 172.461 174.900 -0.798 0.000 1.432 93 G CA -1.117 43.667 45.100 -0.526 0.000 0.807 93 G HN 0.633 nan 8.290 nan 0.000 0.485 94 R N -0.426 119.789 120.500 -0.475 0.000 2.686 94 R HA 0.797 5.137 4.340 -0.000 0.000 0.283 94 R C -1.224 174.645 176.300 -0.719 0.000 0.978 94 R CA -0.738 55.093 56.100 -0.448 0.000 0.897 94 R CB 2.381 32.691 30.300 0.016 0.000 1.192 94 R HN 0.600 nan 8.270 nan 0.000 0.457 95 T N -0.186 113.932 114.554 -0.727 0.000 2.816 95 T HA 0.824 5.173 4.350 -0.000 0.000 0.299 95 T C -1.677 172.850 174.700 -0.289 0.000 1.230 95 T CA -0.333 61.275 62.100 -0.820 0.000 1.007 95 T CB 1.978 70.525 68.868 -0.535 0.000 1.289 95 T HN 0.750 nan 8.240 nan 0.000 0.508 96 A N 0.893 123.730 122.820 0.028 0.000 2.588 96 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 96 A C -0.532 177.202 177.584 0.249 0.000 1.136 96 A CA -0.357 51.822 52.037 0.236 0.000 0.681 96 A CB 1.334 20.532 19.000 0.330 0.000 1.282 96 A HN 1.218 nan 8.150 nan 0.000 0.421 97 T N -1.211 113.485 114.554 0.236 0.000 2.861 97 T HA 0.792 5.142 4.350 -0.000 0.000 0.287 97 T C -0.217 174.563 174.700 0.133 0.000 1.003 97 T CA 0.220 62.425 62.100 0.175 0.000 0.977 97 T CB 1.344 70.300 68.868 0.147 0.000 0.996 97 T HN 1.958 nan 8.240 nan 0.000 0.448 98 T N -0.080 114.512 114.554 0.064 0.000 2.838 98 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 98 T C 0.347 175.039 174.700 -0.013 0.000 1.113 98 T CA -0.922 61.216 62.100 0.064 0.000 1.008 98 T CB 0.833 69.764 68.868 0.104 0.000 1.259 98 T HN 0.307 nan 8.240 nan 0.000 0.520 99 F N 1.012 121.033 119.950 0.118 0.000 2.216 99 F HA 0.008 4.534 4.527 -0.001 0.000 0.300 99 F C 2.152 177.992 175.800 0.067 0.000 1.085 99 F CA 1.354 59.403 58.000 0.081 0.000 1.326 99 F CB -0.378 38.666 39.000 0.073 0.000 1.027 99 F HN 0.553 nan 8.300 nan 0.000 0.497 100 D N 0.025 120.553 120.400 0.214 0.000 2.103 100 D HA 0.031 4.670 4.640 -0.000 0.000 0.199 100 D C 0.884 177.244 176.300 0.101 0.000 0.978 100 D CA 1.312 55.395 54.000 0.140 0.000 0.829 100 D CB -0.298 40.572 40.800 0.116 0.000 0.981 100 D HN 0.136 nan 8.370 nan 0.000 0.464 101 A N 0.037 122.910 122.820 0.088 0.000 2.363 101 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 101 A C 0.925 178.538 177.584 0.047 0.000 1.237 101 A CA -0.342 51.736 52.037 0.068 0.000 0.773 101 A CB 1.457 20.511 19.000 0.089 0.000 1.153 101 A HN 0.094 nan 8.150 nan 0.000 0.473 102 G N 0.917 109.726 108.800 0.015 0.000 3.026 102 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 102 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 102 G C 0.306 175.186 174.900 -0.033 0.000 1.169 102 G CA 0.350 45.436 45.100 -0.024 0.000 0.788 102 G HN 0.671 nan 8.290 nan 0.000 0.533 103 E N 0.408 120.594 120.200 -0.022 0.000 2.248 103 E HA 0.391 4.741 4.350 -0.000 0.000 0.267 103 E C -0.295 176.284 176.600 -0.035 0.000 0.877 103 E CA -1.260 55.070 56.400 -0.116 0.000 0.759 103 E CB 1.468 31.077 29.700 -0.151 0.000 1.182 103 E HN 0.308 nan 8.360 nan 0.000 0.418 104 W N 2.517 123.805 121.300 -0.020 0.000 2.332 104 W HA 0.635 5.295 4.660 -0.000 0.000 0.351 104 W C -0.590 175.893 176.519 -0.060 0.000 1.195 104 W CA -0.721 56.600 57.345 -0.040 0.000 1.334 104 W CB 0.562 29.985 29.460 -0.061 0.000 1.206 104 W HN 0.525 nan 8.180 nan 0.000 0.637 105 T N -0.354 114.330 114.554 0.217 0.000 2.900 105 T HA 0.661 5.011 4.350 -0.000 0.000 0.303 105 T C -1.770 172.923 174.700 -0.012 0.000 1.142 105 T CA -0.789 61.324 62.100 0.023 0.000 1.007 105 T CB 2.163 70.993 68.868 -0.064 0.000 1.156 105 T HN 0.500 nan 8.240 nan 0.000 0.490 106 L N 1.427 122.569 121.223 -0.136 0.000 2.434 106 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 106 L C -1.487 175.139 176.870 -0.406 0.000 0.983 106 L CA -0.481 54.247 54.840 -0.187 0.000 0.820 106 L CB 2.228 44.310 42.059 0.038 0.000 1.361 106 L HN 0.885 nan 8.230 nan 0.000 0.410 107 H N 2.759 121.855 119.070 0.043 0.000 2.762 107 H HA 0.601 5.157 4.556 -0.000 0.000 0.310 107 H C -0.667 174.699 175.328 0.064 0.000 1.004 107 H CA -0.167 55.923 56.048 0.070 0.000 1.267 107 H CB 1.852 31.659 29.762 0.074 0.000 1.437 107 H HN 0.679 nan 8.280 nan 0.000 0.498 108 T N 1.494 116.123 114.554 0.124 0.000 2.598 108 T HA 0.523 4.873 4.350 -0.000 0.000 0.289 108 T C -0.939 173.738 174.700 -0.038 0.000 1.056 108 T CA -0.320 61.838 62.100 0.095 0.000 1.088 108 T CB 1.049 69.985 68.868 0.113 0.000 1.519 108 T HN 0.326 nan 8.240 nan 0.000 0.488 109 V N 0.048 119.896 119.914 -0.110 0.000 2.960 109 V HA 0.738 4.858 4.120 -0.000 0.000 0.315 109 V C -0.356 175.593 176.094 -0.242 0.000 1.087 109 V CA -1.106 61.024 62.300 -0.284 0.000 0.982 109 V CB 1.563 33.084 31.823 -0.504 0.000 1.039 109 V HN 0.949 nan 8.190 nan 0.000 0.437 110 K N 3.762 123.988 120.400 -0.291 0.000 2.383 110 K HA 0.363 4.682 4.320 -0.000 0.000 0.286 110 K C -2.281 174.095 176.600 -0.374 0.000 1.051 110 K CA -1.583 54.458 56.287 -0.410 0.000 0.974 110 K CB 0.705 32.899 32.500 -0.509 0.000 0.968 110 K HN 0.698 nan 8.250 nan 0.000 0.475 111 P HA 0.015 nan 4.420 nan 0.000 0.268 111 P C -0.026 177.092 177.300 -0.304 0.000 1.205 111 P CA -0.226 62.672 63.100 -0.337 0.000 0.771 111 P CB 0.964 32.476 31.700 -0.313 0.000 0.858 112 G N 1.568 110.183 108.800 -0.310 0.000 2.588 112 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 112 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 112 G C -0.502 174.285 174.900 -0.188 0.000 1.307 112 G CA -0.562 44.402 45.100 -0.226 0.000 1.016 112 G HN 0.389 nan 8.290 nan 0.000 0.503 113 V N -0.180 119.663 119.914 -0.117 0.000 2.567 113 V HA 0.492 4.611 4.120 -0.000 0.000 0.289 113 V C 0.515 176.582 176.094 -0.045 0.000 1.049 113 V CA -0.305 61.964 62.300 -0.051 0.000 0.969 113 V CB 1.146 32.958 31.823 -0.018 0.000 0.995 113 V HN 0.771 nan 8.190 nan 0.000 0.471 114 V N 2.649 122.571 119.914 0.013 0.000 3.001 114 V HA 0.760 4.880 4.120 -0.000 0.000 0.314 114 V C -0.617 175.522 176.094 0.075 0.000 1.099 114 V CA -0.954 61.373 62.300 0.045 0.000 0.989 114 V CB 2.449 34.327 31.823 0.090 0.000 1.040 114 V HN 0.745 nan 8.190 nan 0.000 0.434 115 N N 2.586 121.322 118.700 0.060 0.000 2.482 115 N HA 0.451 5.191 4.740 -0.000 0.000 0.279 115 N C -0.360 175.176 175.510 0.042 0.000 1.182 115 N CA -0.458 52.618 53.050 0.044 0.000 0.969 115 N CB 0.954 39.457 38.487 0.028 0.000 1.201 115 N HN 1.033 nan 8.380 nan 0.000 0.523 116 N N -0.705 118.006 118.700 0.019 0.000 2.418 116 N HA 0.269 5.009 4.740 -0.000 0.000 0.283 116 N C 0.754 176.264 175.510 -0.000 0.000 1.267 116 N CA -0.354 52.694 53.050 -0.003 0.000 0.975 116 N CB -0.221 38.250 38.487 -0.025 0.000 1.167 116 N HN 0.438 nan 8.380 nan 0.000 0.581 117 A N -0.712 122.101 122.820 -0.012 0.000 1.978 117 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 117 A C 1.936 179.519 177.584 -0.002 0.000 1.170 117 A CA 2.163 54.196 52.037 -0.007 0.000 0.636 117 A CB -1.432 17.560 19.000 -0.014 0.000 0.810 117 A HN 0.888 nan 8.150 nan 0.000 0.448 118 A N -1.979 120.839 122.820 -0.004 0.000 2.278 118 A HA 0.428 4.747 4.320 -0.000 0.000 0.212 118 A C 1.706 179.291 177.584 0.002 0.000 1.213 118 A CA 1.105 53.142 52.037 -0.001 0.000 0.840 118 A CB -0.950 18.049 19.000 -0.003 0.000 0.866 118 A HN 1.910 nan 8.150 nan 0.000 0.489 119 G N -1.575 107.228 108.800 0.005 0.000 2.143 119 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.249 119 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.249 119 G C 0.096 175.001 174.900 0.008 0.000 0.981 119 G CA 0.150 45.254 45.100 0.008 0.000 0.665 119 G HN 0.789 nan 8.290 nan 0.000 0.528 120 V N 2.899 122.817 119.914 0.006 0.000 2.407 120 V HA 0.486 4.605 4.120 -0.000 0.000 0.278 120 V C -1.251 174.851 176.094 0.014 0.000 1.037 120 V CA -1.538 60.767 62.300 0.007 0.000 0.900 120 V CB 1.635 33.459 31.823 0.002 0.000 0.983 120 V HN 0.230 nan 8.190 nan 0.000 0.459 121 P HA 0.216 nan 4.420 nan 0.000 0.271 121 P C -0.814 176.513 177.300 0.046 0.000 1.216 121 P CA -0.176 62.943 63.100 0.033 0.000 0.776 121 P CB 0.871 32.587 31.700 0.026 0.000 0.881 122 M N 1.837 121.483 119.600 0.077 0.000 2.472 122 M HA 0.485 4.964 4.480 -0.000 0.000 0.331 122 M C 0.566 176.981 176.300 0.190 0.000 1.170 122 M CA -0.874 54.492 55.300 0.109 0.000 1.009 122 M CB 2.059 34.708 32.600 0.082 0.000 1.672 122 M HN 0.339 nan 8.290 nan 0.000 0.453 123 A N 3.738 126.713 122.820 0.259 0.000 2.466 123 A HA 0.401 4.721 4.320 -0.000 0.000 0.238 123 A C -2.305 175.497 177.584 0.362 0.000 1.074 123 A CA -1.066 51.152 52.037 0.301 0.000 0.774 123 A CB -0.855 18.360 19.000 0.357 0.000 1.015 123 A HN 0.481 nan 8.150 nan 0.000 0.498 124 P HA 0.071 nan 4.420 nan 0.000 0.261 124 P C -0.702 176.665 177.300 0.112 0.000 1.173 124 P CA 1.055 64.209 63.100 0.091 0.000 0.760 124 P CB 0.157 31.876 31.700 0.031 0.000 0.783 125 H N 1.378 120.357 119.070 -0.152 0.000 3.017 125 H HA 0.555 5.110 4.556 -0.000 0.000 0.346 125 H C -1.285 173.896 175.328 -0.246 0.000 1.286 125 H CA -1.106 54.677 56.048 -0.442 0.000 1.120 125 H CB 0.815 30.055 29.762 -0.871 0.000 1.860 125 H HN 0.210 nan 8.280 nan 0.000 0.542 126 I N 1.959 122.357 120.570 -0.287 0.000 2.433 126 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 126 I C -0.396 175.698 176.117 -0.038 0.000 1.001 126 I CA -0.844 60.354 61.300 -0.170 0.000 1.119 126 I CB 1.719 39.617 38.000 -0.170 0.000 1.289 126 I HN 0.395 nan 8.210 nan 0.000 0.438 127 N N 7.415 126.182 118.700 0.112 0.000 2.455 127 N HA 0.548 5.288 4.740 -0.000 0.000 0.280 127 N C -0.800 174.822 175.510 0.187 0.000 1.055 127 N CA -0.231 52.947 53.050 0.213 0.000 0.961 127 N CB 2.255 40.937 38.487 0.324 0.000 1.121 127 N HN 0.410 nan 8.380 nan 0.000 0.476 128 I N 0.662 121.349 120.570 0.194 0.000 2.569 128 I HA 0.245 4.415 4.170 -0.000 0.000 0.296 128 I C -0.130 176.123 176.117 0.227 0.000 1.028 128 I CA -0.614 60.766 61.300 0.133 0.000 1.082 128 I CB 1.951 39.991 38.000 0.068 0.000 1.264 128 I HN 0.224 nan 8.210 nan 0.000 0.429 129 S N 5.596 121.387 115.700 0.152 0.000 2.552 129 S HA 0.535 5.005 4.470 -0.000 0.000 0.314 129 S C -0.847 173.706 174.600 -0.078 0.000 1.099 129 S CA -0.438 57.819 58.200 0.096 0.000 1.070 129 S CB 1.536 64.880 63.200 0.240 0.000 0.998 129 S HN 0.383 nan 8.310 nan 0.000 0.474 130 L N 4.481 125.569 121.223 -0.224 0.000 2.295 130 L HA 0.765 5.105 4.340 -0.000 0.000 0.285 130 L C -1.732 174.942 176.870 -0.325 0.000 1.035 130 L CA -0.106 54.634 54.840 -0.167 0.000 0.806 130 L CB 0.191 42.185 42.059 -0.109 0.000 1.214 130 L HN 0.484 nan 8.230 nan 0.000 0.426 131 F N 4.230 124.229 119.950 0.081 0.000 2.546 131 F HA 0.931 5.457 4.527 -0.001 0.000 0.320 131 F C 0.264 176.122 175.800 0.096 0.000 1.076 131 F CA -0.103 57.976 58.000 0.132 0.000 0.928 131 F CB 2.023 41.191 39.000 0.279 0.000 1.189 131 F HN 0.767 nan 8.300 nan 0.000 0.465 132 A N 1.687 124.630 122.820 0.205 0.000 2.522 132 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 132 A C -1.069 176.532 177.584 0.027 0.000 1.001 132 A CA -1.247 50.843 52.037 0.089 0.000 0.642 132 A CB 1.087 20.118 19.000 0.053 0.000 1.326 132 A HN 0.893 nan 8.150 nan 0.000 0.435 133 R N 0.493 120.981 120.500 -0.020 0.000 2.640 133 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 133 R C 0.948 177.236 176.300 -0.020 0.000 1.024 133 R CA 1.053 57.132 56.100 -0.036 0.000 1.085 133 R CB 0.123 30.381 30.300 -0.069 0.000 0.963 133 R HN 2.588 nan 8.270 nan 0.000 0.426 134 G N 2.665 111.454 108.800 -0.019 0.000 2.225 134 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G C 0.149 175.028 174.900 -0.035 0.000 0.988 134 G CA 0.221 45.309 45.100 -0.021 0.000 0.625 134 G HN 0.604 nan 8.290 nan 0.000 0.527 135 I N 1.990 122.540 120.570 -0.033 0.000 2.337 135 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 135 I C 0.941 177.033 176.117 -0.041 0.000 1.041 135 I CA -0.889 60.372 61.300 -0.066 0.000 1.199 135 I CB 1.098 39.045 38.000 -0.089 0.000 1.370 135 I HN -0.041 nan 8.210 nan 0.000 0.470 136 N N 5.315 123.983 118.700 -0.054 0.000 2.188 136 N HA 0.029 4.768 4.740 -0.000 0.000 0.184 136 N C 0.305 175.799 175.510 -0.027 0.000 1.018 136 N CA 1.247 54.278 53.050 -0.032 0.000 0.858 136 N CB 0.674 39.138 38.487 -0.038 0.000 0.989 136 N HN 0.522 nan 8.380 nan 0.000 0.426 137 I N 1.454 121.971 120.570 -0.087 0.000 2.569 137 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 137 I C -0.328 175.619 176.117 -0.284 0.000 1.088 137 I CA -0.922 60.302 61.300 -0.127 0.000 1.047 137 I CB 1.444 39.339 38.000 -0.175 0.000 1.237 137 I HN 0.121 nan 8.210 nan 0.000 0.421 138 H N 6.871 125.713 119.070 -0.379 0.000 2.948 138 H HA 0.193 4.749 4.556 -0.001 0.000 0.351 138 H C -1.308 173.603 175.328 -0.696 0.000 1.079 138 H CA -0.217 55.418 56.048 -0.689 0.000 1.407 138 H CB 0.492 29.437 29.762 -1.362 0.000 1.373 138 H HN 0.485 nan 8.280 nan 0.000 0.605 139 L N 3.472 124.300 121.223 -0.659 0.000 2.289 139 L HA 0.216 4.556 4.340 -0.000 0.000 0.285 139 L C 0.269 176.934 176.870 -0.341 0.000 1.049 139 L CA -0.626 53.834 54.840 -0.633 0.000 0.804 139 L CB 0.875 42.370 42.059 -0.939 0.000 1.195 139 L HN 0.573 nan 8.230 nan 0.000 0.428 140 H N 1.536 120.633 119.070 0.046 0.000 2.467 140 H HA 0.522 5.077 4.556 -0.001 0.000 0.326 140 H C -0.366 175.250 175.328 0.480 0.000 1.094 140 H CA -0.200 56.020 56.048 0.287 0.000 1.253 140 H CB 2.240 32.223 29.762 0.368 0.000 1.439 140 H HN 0.500 nan 8.280 nan 0.000 0.479 141 T N 2.069 116.988 114.554 0.608 0.000 2.762 141 T HA 0.481 4.831 4.350 -0.000 0.000 0.301 141 T C -0.924 174.059 174.700 0.471 0.000 1.299 141 T CA -0.746 61.641 62.100 0.478 0.000 1.005 141 T CB 1.936 70.987 68.868 0.304 0.000 1.377 141 T HN 0.594 nan 8.240 nan 0.000 0.504 142 R N 1.195 121.952 120.500 0.427 0.000 2.686 142 R HA 0.645 4.985 4.340 -0.000 0.000 0.286 142 R C -1.257 174.938 176.300 -0.175 0.000 0.969 142 R CA -0.829 55.358 56.100 0.145 0.000 0.898 142 R CB 2.050 32.466 30.300 0.192 0.000 1.183 142 R HN 0.543 nan 8.270 nan 0.000 0.456 143 L N 3.112 124.041 121.223 -0.490 0.000 2.296 143 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 143 L C -1.485 174.871 176.870 -0.856 0.000 1.023 143 L CA -0.516 53.781 54.840 -0.906 0.000 0.812 143 L CB 0.660 42.088 42.059 -1.052 0.000 1.223 143 L HN 0.571 nan 8.230 nan 0.000 0.421 144 Y N 3.385 123.311 120.300 -0.624 0.000 2.549 144 Y HA 0.522 5.071 4.550 -0.001 0.000 0.339 144 Y C -0.594 174.893 175.900 -0.688 0.000 1.053 144 Y CA -0.368 57.447 58.100 -0.475 0.000 1.105 144 Y CB 1.784 40.161 38.460 -0.137 0.000 1.258 144 Y HN 0.367 nan 8.280 nan 0.000 0.478 145 F N 1.108 121.075 119.950 0.028 0.000 2.422 145 F HA 0.196 4.723 4.527 -0.000 0.000 0.333 145 F C 1.135 176.978 175.800 0.071 0.000 1.095 145 F CA -1.018 56.923 58.000 -0.098 0.000 1.038 145 F CB 0.996 39.810 39.000 -0.310 0.000 1.156 145 F HN 0.583 nan 8.300 nan 0.000 0.483 146 D N 0.242 120.839 120.400 0.328 0.000 2.312 146 D HA -0.155 4.485 4.640 -0.000 0.000 0.211 146 D C 0.470 176.905 176.300 0.226 0.000 0.964 146 D CA 0.761 54.910 54.000 0.248 0.000 0.877 146 D CB -0.521 40.405 40.800 0.210 0.000 0.924 146 D HN 0.597 nan 8.370 nan 0.000 0.515 147 D N 0.069 120.637 120.400 0.281 0.000 2.706 147 D HA 0.059 4.699 4.640 -0.000 0.000 0.236 147 D C 0.052 176.434 176.300 0.137 0.000 1.231 147 D CA -0.278 53.834 54.000 0.186 0.000 0.828 147 D CB -0.092 40.821 40.800 0.187 0.000 1.015 147 D HN 0.115 nan 8.370 nan 0.000 0.484 148 E N -0.047 120.240 120.200 0.144 0.000 3.521 148 E HA 0.239 4.589 4.350 -0.000 0.000 0.183 148 E C 0.892 177.547 176.600 0.091 0.000 0.981 148 E CA -0.222 56.246 56.400 0.113 0.000 1.349 148 E CB 0.931 30.718 29.700 0.145 0.000 1.102 148 E HN 0.281 nan 8.360 nan 0.000 0.449 149 A N 0.780 123.643 122.820 0.072 0.000 1.948 149 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 149 A C 2.149 179.750 177.584 0.027 0.000 1.177 149 A CA 1.569 53.632 52.037 0.043 0.000 0.636 149 A CB -0.216 18.805 19.000 0.036 0.000 0.815 149 A HN 0.243 nan 8.150 nan 0.000 0.449 150 Q N -0.910 118.908 119.800 0.030 0.000 1.975 150 Q HA -0.186 4.153 4.340 -0.000 0.000 0.205 150 Q C 2.545 178.558 176.000 0.021 0.000 0.990 150 Q CA 1.728 57.544 55.803 0.021 0.000 0.845 150 Q CB -0.418 28.331 28.738 0.019 0.000 0.913 150 Q HN 0.688 nan 8.270 nan 0.000 0.420 151 A N 1.389 124.231 122.820 0.036 0.000 1.883 151 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 151 A C 1.751 179.357 177.584 0.037 0.000 1.186 151 A CA 1.863 53.928 52.037 0.047 0.000 0.624 151 A CB -0.754 18.293 19.000 0.078 0.000 0.822 151 A HN 0.359 nan 8.150 nan 0.000 0.444 152 N N 0.514 119.232 118.700 0.030 0.000 2.149 152 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 152 N C 1.709 177.173 175.510 -0.077 0.000 1.019 152 N CA 1.616 54.636 53.050 -0.051 0.000 0.857 152 N CB -0.592 37.863 38.487 -0.053 0.000 0.997 152 N HN 0.506 nan 8.380 nan 0.000 0.426 153 A N 0.471 123.270 122.820 -0.035 0.000 2.066 153 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 153 A C 1.817 179.383 177.584 -0.030 0.000 1.157 153 A CA 1.124 53.141 52.037 -0.034 0.000 0.670 153 A CB 0.043 19.033 19.000 -0.017 0.000 0.804 153 A HN 0.040 nan 8.150 nan 0.000 0.453 154 K N -1.089 119.299 120.400 -0.020 0.000 2.353 154 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 154 K C 0.374 176.966 176.600 -0.013 0.000 1.031 154 K CA -0.119 56.161 56.287 -0.011 0.000 1.079 154 K CB -1.098 31.404 32.500 0.003 0.000 0.857 154 K HN 0.400 nan 8.250 nan 0.000 0.535 155 C N 4.871 124.156 119.300 -0.024 0.000 2.592 155 C HA 0.054 4.514 4.460 -0.000 0.000 0.408 155 C C -0.731 174.239 174.990 -0.033 0.000 1.436 155 C CA -1.397 57.610 59.018 -0.018 0.000 1.595 155 C CB 0.312 28.030 27.740 -0.037 0.000 2.487 155 C HN 0.289 nan 8.230 nan 0.000 0.610 156 P HA -0.088 nan 4.420 nan 0.000 0.218 156 P C 1.526 178.803 177.300 -0.039 0.000 1.149 156 P CA 1.396 64.480 63.100 -0.027 0.000 0.817 156 P CB 0.048 31.733 31.700 -0.025 0.000 0.785 157 V N -0.033 119.848 119.914 -0.055 0.000 2.302 157 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 157 V C 2.611 178.691 176.094 -0.023 0.000 1.036 157 V CA 1.194 63.447 62.300 -0.078 0.000 1.020 157 V CB -1.280 30.440 31.823 -0.172 0.000 0.657 157 V HN -0.009 nan 8.190 nan 0.000 0.453 158 L N 0.806 121.996 121.223 -0.056 0.000 2.079 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 158 L C 2.115 178.956 176.870 -0.047 0.000 1.081 158 L CA 1.788 56.567 54.840 -0.102 0.000 0.752 158 L CB -1.135 40.718 42.059 -0.345 0.000 0.896 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 N N -0.800 117.874 118.700 -0.044 0.000 2.520 159 N HA -0.089 4.650 4.740 -0.000 0.000 0.185 159 N C 1.720 177.231 175.510 0.001 0.000 1.068 159 N CA 0.658 53.694 53.050 -0.024 0.000 0.911 159 N CB 0.054 38.526 38.487 -0.026 0.000 0.961 159 N HN 0.406 nan 8.380 nan 0.000 0.446 160 L N 0.685 121.920 121.223 0.019 0.000 2.395 160 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 160 L C 0.582 177.489 176.870 0.062 0.000 1.130 160 L CA 0.277 55.142 54.840 0.042 0.000 0.826 160 L CB 0.039 42.131 42.059 0.054 0.000 0.941 160 L HN 0.010 nan 8.230 nan 0.000 0.451 161 I N 0.338 120.947 120.570 0.064 0.000 2.421 161 I HA -0.040 4.130 4.170 -0.000 0.000 0.291 161 I C 1.361 177.491 176.117 0.022 0.000 1.089 161 I CA -0.050 61.282 61.300 0.053 0.000 1.354 161 I CB 0.854 38.882 38.000 0.047 0.000 1.413 161 I HN 0.171 nan 8.210 nan 0.000 0.513 162 E N 4.432 124.644 120.200 0.020 0.000 2.035 162 E HA -0.213 4.137 4.350 -0.000 0.000 0.204 162 E C 0.281 176.881 176.600 0.000 0.000 1.025 162 E CA 1.235 57.641 56.400 0.010 0.000 0.835 162 E CB 0.026 29.732 29.700 0.010 0.000 0.764 162 E HN 0.576 nan 8.360 nan 0.000 0.457 163 Q N 0.632 120.430 119.800 -0.004 0.000 2.322 163 Q HA 0.093 4.433 4.340 -0.000 0.000 0.256 163 Q C -1.712 174.278 176.000 -0.016 0.000 0.960 163 Q CA -1.803 53.993 55.803 -0.011 0.000 0.934 163 Q CB 1.092 29.822 28.738 -0.013 0.000 1.200 163 Q HN 0.091 nan 8.270 nan 0.000 0.435 164 P HA -0.229 nan 4.420 nan 0.000 0.216 164 P C 0.614 177.900 177.300 -0.023 0.000 1.150 164 P CA 1.422 64.509 63.100 -0.021 0.000 0.843 164 P CB 0.532 32.222 31.700 -0.018 0.000 0.787 165 Q N 0.243 120.031 119.800 -0.021 0.000 2.077 165 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 165 Q C 2.352 178.333 176.000 -0.030 0.000 0.989 165 Q CA 1.701 57.490 55.803 -0.024 0.000 0.853 165 Q CB -0.992 27.732 28.738 -0.023 0.000 0.907 165 Q HN 0.353 nan 8.270 nan 0.000 0.418 166 R N 0.317 120.796 120.500 -0.035 0.000 2.152 166 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 166 R C 2.214 178.487 176.300 -0.046 0.000 1.117 166 R CA 1.120 57.191 56.100 -0.048 0.000 0.981 166 R CB -0.270 29.998 30.300 -0.053 0.000 0.870 166 R HN 0.256 nan 8.270 nan 0.000 0.451 167 R N 0.968 121.447 120.500 -0.036 0.000 2.115 167 R HA -0.112 4.227 4.340 -0.000 0.000 0.230 167 R C 1.933 178.218 176.300 -0.025 0.000 1.111 167 R CA 1.202 57.279 56.100 -0.038 0.000 0.976 167 R CB -0.097 30.169 30.300 -0.058 0.000 0.870 167 R HN 0.358 nan 8.270 nan 0.000 0.445 168 E N -0.185 120.004 120.200 -0.017 0.000 2.204 168 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 168 E C 1.878 178.497 176.600 0.032 0.000 0.990 168 E CA 1.657 58.061 56.400 0.006 0.000 0.821 168 E CB -0.081 29.618 29.700 -0.001 0.000 0.750 168 E HN 0.458 nan 8.360 nan 0.000 0.477 169 T N -0.781 113.776 114.554 0.005 0.000 2.929 169 T HA -0.096 4.254 4.350 -0.000 0.000 0.271 169 T C 1.693 176.469 174.700 0.128 0.000 1.085 169 T CA 0.690 62.789 62.100 -0.002 0.000 1.125 169 T CB -0.102 68.712 68.868 -0.090 0.000 0.874 169 T HN 0.105 nan 8.240 nan 0.000 0.494 170 L N -0.366 120.965 121.223 0.180 0.000 2.529 170 L HA 0.413 4.753 4.340 -0.000 0.000 0.223 170 L C 0.442 177.506 176.870 0.323 0.000 1.113 170 L CA 0.082 55.121 54.840 0.332 0.000 0.861 170 L CB -0.102 42.102 42.059 0.241 0.000 1.012 170 L HN 0.297 nan 8.230 nan 0.000 0.461 171 I N 0.746 121.458 120.570 0.236 0.000 2.312 171 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 171 I C 0.643 176.898 176.117 0.230 0.000 1.031 171 I CA -0.067 61.336 61.300 0.172 0.000 1.293 171 I CB 1.374 39.440 38.000 0.111 0.000 1.403 171 I HN -0.067 nan 8.210 nan 0.000 0.484 172 A N 5.362 128.274 122.820 0.153 0.000 2.363 172 A HA 0.647 4.967 4.320 -0.000 0.000 0.270 172 A C 0.356 178.128 177.584 0.314 0.000 1.121 172 A CA -0.571 51.616 52.037 0.250 0.000 0.800 172 A CB 0.195 19.219 19.000 0.041 0.000 1.052 172 A HN 0.702 nan 8.150 nan 0.000 0.493 173 K N 2.830 123.405 120.400 0.292 0.000 2.285 173 K HA 0.417 4.736 4.320 -0.000 0.000 0.286 173 K C 0.185 176.912 176.600 0.213 0.000 1.072 173 K CA -0.439 55.986 56.287 0.230 0.000 0.913 173 K CB 0.228 32.806 32.500 0.130 0.000 1.067 173 K HN 0.894 nan 8.250 nan 0.000 0.479 174 R N 1.020 121.617 120.500 0.160 0.000 2.590 174 R HA 0.422 4.761 4.340 -0.000 0.000 0.274 174 R C 0.167 176.366 176.300 -0.168 0.000 1.061 174 R CA 0.892 56.860 56.100 -0.220 0.000 1.081 174 R CB -0.122 30.055 30.300 -0.206 0.000 0.984 174 R HN 1.036 nan 8.270 nan 0.000 0.448 175 C N 0.280 119.423 119.300 -0.262 0.000 3.293 175 C HA 0.666 5.126 4.460 -0.000 0.000 0.362 175 C C -1.180 173.719 174.990 -0.152 0.000 1.539 175 C CA -1.075 57.858 59.018 -0.142 0.000 1.201 175 C CB 1.311 29.006 27.740 -0.075 0.000 1.770 175 C HN 0.860 nan 8.230 nan 0.000 0.440 176 E N -0.461 119.686 120.200 -0.088 0.000 2.272 176 E HA 0.735 5.085 4.350 -0.000 0.000 0.269 176 E C -1.783 174.794 176.600 -0.038 0.000 0.877 176 E CA -0.486 55.875 56.400 -0.065 0.000 0.755 176 E CB 2.180 31.849 29.700 -0.051 0.000 1.192 176 E HN 0.683 nan 8.360 nan 0.000 0.422 177 V N 5.297 125.198 119.914 -0.021 0.000 2.357 177 V HA 0.242 4.361 4.120 -0.000 0.000 0.281 177 V C -1.087 175.012 176.094 0.009 0.000 1.015 177 V CA -0.551 61.746 62.300 -0.004 0.000 0.827 177 V CB 1.343 33.165 31.823 -0.002 0.000 1.018 177 V HN 0.971 nan 8.190 nan 0.000 0.432 178 D N 3.603 124.006 120.400 0.005 0.000 2.760 178 D HA -0.154 4.486 4.640 -0.000 0.000 0.244 178 D C 1.043 177.346 176.300 0.005 0.000 1.123 178 D CA 0.984 54.990 54.000 0.009 0.000 0.719 178 D CB -0.896 39.915 40.800 0.018 0.000 1.045 178 D HN 1.268 nan 8.370 nan 0.000 0.426 179 G N 0.642 109.440 108.800 -0.003 0.000 2.396 179 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.288 179 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.288 179 G C 0.127 175.025 174.900 -0.004 0.000 0.926 179 G CA 1.296 46.391 45.100 -0.008 0.000 1.211 179 G HN 0.661 nan 8.290 nan 0.000 0.496 180 K N 0.003 120.402 120.400 -0.002 0.000 2.468 180 K HA 0.640 4.959 4.320 -0.000 0.000 0.252 180 K C 0.284 176.879 176.600 -0.009 0.000 0.932 180 K CA -0.497 55.797 56.287 0.012 0.000 0.794 180 K CB 1.099 33.621 32.500 0.037 0.000 1.241 180 K HN 0.031 nan 8.250 nan 0.000 0.428 181 T N 2.288 116.837 114.554 -0.010 0.000 2.853 181 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 181 T C -0.183 174.486 174.700 -0.053 0.000 0.978 181 T CA -0.070 61.990 62.100 -0.067 0.000 1.152 181 T CB 0.820 69.648 68.868 -0.066 0.000 0.914 181 T HN 0.651 nan 8.240 nan 0.000 0.539 182 A N 2.795 125.520 122.820 -0.159 0.000 2.485 182 A HA 0.849 5.169 4.320 -0.000 0.000 0.292 182 A C -1.766 175.688 177.584 -0.217 0.000 1.147 182 A CA -0.955 51.040 52.037 -0.070 0.000 0.750 182 A CB 1.392 20.368 19.000 -0.040 0.000 1.331 182 A HN 0.770 nan 8.150 nan 0.000 0.419 183 Y N -0.489 119.856 120.300 0.075 0.000 2.441 183 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 183 Y C 0.022 175.957 175.900 0.059 0.000 1.061 183 Y CA -0.452 57.715 58.100 0.113 0.000 1.032 183 Y CB 2.071 40.663 38.460 0.220 0.000 1.266 183 Y HN 0.794 nan 8.280 nan 0.000 0.441 184 R N 3.298 123.919 120.500 0.202 0.000 2.338 184 R HA 0.571 4.911 4.340 -0.000 0.000 0.317 184 R C -2.051 174.377 176.300 0.213 0.000 0.968 184 R CA -0.546 55.610 56.100 0.093 0.000 0.849 184 R CB 0.753 31.066 30.300 0.022 0.000 1.128 184 R HN 0.647 nan 8.270 nan 0.000 0.448 185 F N 4.450 124.394 119.950 -0.010 0.000 2.610 185 F HA 0.347 4.874 4.527 -0.001 0.000 0.355 185 F C -1.255 174.638 175.800 0.155 0.000 1.140 185 F CA -0.948 57.117 58.000 0.108 0.000 1.037 185 F CB 1.141 40.258 39.000 0.195 0.000 1.287 185 F HN 0.504 nan 8.300 nan 0.000 0.457 186 D N 6.392 126.628 120.400 -0.273 0.000 2.198 186 D HA 0.425 5.064 4.640 -0.000 0.000 0.245 186 D C -0.213 175.857 176.300 -0.385 0.000 1.079 186 D CA 0.184 54.085 54.000 -0.165 0.000 0.854 186 D CB 2.117 42.930 40.800 0.022 0.000 1.148 186 D HN 0.420 nan 8.370 nan 0.000 0.456 187 I N 2.491 122.978 120.570 -0.137 0.000 2.378 187 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 187 I C 0.270 176.442 176.117 0.092 0.000 0.992 187 I CA -0.715 60.522 61.300 -0.107 0.000 1.154 187 I CB 1.180 39.203 38.000 0.038 0.000 1.315 187 I HN -0.024 nan 8.210 nan 0.000 0.448 188 R N 6.717 127.248 120.500 0.051 0.000 2.275 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.326 188 R C 0.609 177.006 176.300 0.162 0.000 0.973 188 R CA -0.530 55.639 56.100 0.116 0.000 0.854 188 R CB 1.559 31.870 30.300 0.017 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.760 121.458 120.570 0.213 0.000 2.286 189 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 189 I C 1.035 177.271 176.117 0.199 0.000 1.115 189 I CA 1.501 62.956 61.300 0.258 0.000 1.392 189 I CB 0.067 38.125 38.000 0.096 0.000 1.065 189 I HN 0.516 nan 8.210 nan 0.000 0.418 190 Q N -0.410 119.455 119.800 0.108 0.000 2.377 190 Q HA 0.473 4.812 4.340 -0.000 0.000 0.279 190 Q C -0.362 175.652 176.000 0.024 0.000 1.049 190 Q CA 0.103 55.943 55.803 0.061 0.000 0.825 190 Q CB 2.266 31.026 28.738 0.036 0.000 1.401 190 Q HN 0.290 nan 8.270 nan 0.000 0.404 191 G N 2.213 111.017 108.800 0.007 0.000 2.466 191 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 191 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 191 G C -0.789 174.094 174.900 -0.028 0.000 1.237 191 G CA -0.108 44.983 45.100 -0.015 0.000 0.954 191 G HN 0.739 nan 8.290 nan 0.000 0.580 192 E N 1.482 121.656 120.200 -0.044 0.000 2.417 192 E HA 0.388 4.738 4.350 -0.000 0.000 0.261 192 E C 1.385 177.945 176.600 -0.066 0.000 1.000 192 E CA 1.063 57.431 56.400 -0.055 0.000 0.919 192 E CB -0.307 29.353 29.700 -0.066 0.000 0.955 192 E HN 2.373 nan 8.360 nan 0.000 0.455 193 G N 3.952 112.714 108.800 -0.064 0.000 2.179 193 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 193 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 193 G C 0.124 174.975 174.900 -0.083 0.000 1.010 193 G CA 0.649 45.703 45.100 -0.076 0.000 0.736 193 G HN 0.710 nan 8.290 nan 0.000 0.513 194 E N 0.852 121.013 120.200 -0.066 0.000 2.465 194 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 194 E C 0.746 177.250 176.600 -0.159 0.000 0.980 194 E CA 0.350 56.714 56.400 -0.060 0.000 0.927 194 E CB 0.269 29.959 29.700 -0.016 0.000 0.934 194 E HN 0.247 nan 8.360 nan 0.000 0.459 195 T N 3.031 117.421 114.554 -0.272 0.000 2.898 195 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 195 T C -0.099 174.132 174.700 -0.783 0.000 1.049 195 T CA -0.724 61.073 62.100 -0.504 0.000 1.095 195 T CB 1.028 69.509 68.868 -0.644 0.000 0.976 195 T HN 0.296 nan 8.240 nan 0.000 0.539 196 V N 3.236 122.778 119.914 -0.621 0.000 2.637 196 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 196 V C -0.405 175.110 176.094 -0.966 0.000 1.046 196 V CA 0.094 62.020 62.300 -0.622 0.000 1.066 196 V CB -0.254 31.292 31.823 -0.462 0.000 0.968 196 V HN 0.621 nan 8.190 nan 0.000 0.483 197 F N 3.955 123.675 119.950 -0.384 0.000 2.532 197 F HA 0.719 5.246 4.527 -0.000 0.000 0.321 197 F C -0.267 175.337 175.800 -0.327 0.000 1.089 197 F CA -0.871 56.935 58.000 -0.324 0.000 0.926 197 F CB 1.546 40.456 39.000 -0.151 0.000 1.168 197 F HN 0.249 nan 8.300 nan 0.000 0.459 198 F N 0.489 120.634 119.950 0.324 0.000 2.497 198 F HA 0.512 5.039 4.527 -0.001 0.000 0.331 198 F C -0.222 175.686 175.800 0.180 0.000 1.060 198 F CA -1.013 57.145 58.000 0.264 0.000 0.989 198 F CB 1.171 40.394 39.000 0.372 0.000 1.245 198 F HN 0.265 nan 8.300 nan 0.000 0.486 199 D N 0.718 121.333 120.400 0.359 0.000 2.646 199 D HA 0.584 5.223 4.640 -0.000 0.000 0.245 199 D C -1.225 175.152 176.300 0.128 0.000 1.099 199 D CA -0.218 53.830 54.000 0.080 0.000 0.849 199 D CB 1.331 42.168 40.800 0.062 0.000 1.448 199 D HN 0.282 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.976 119.950 0.043 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 200 F CB 0.000 38.945 39.000 -0.091 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574